smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccn(C)n1 77758833 VOIHUIWOVPVHQS-DTWKUNHWSA-N 250.302 0.663 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CCO)cc1 29138 POHZEZPRTBGOGU-UHFFFAOYSA-N 272.326 0.258 0 40 CCAB CCOc1ccc(-n2nnnc2SCC(N)=O)cc1 420639 MWKCOHARPJGYMD-UHFFFAOYSA-N 279.325 0.638 0 40 CCAB CNC(=O)N[C@@H]1N(C)C(=O)N[C@H](C(C)C)C1(C)C 517650 JMFQNZRZWKLBTM-RKDXNWHRSA-N 256.350 0.947 0 40 CCAB biogenic CCCC[C@H](N)C(=O)N[C@H](CCSC)C(N)=O 1579632 PFGYKBINIQIUDT-DTWKUNHWSA-N 261.391 0.227 0 40 CCAB CCc1nc(N)nc(N)c1-c1ccc(NCCN)c(N)c1 1591451 NXZDYOZXGWJTOW-UHFFFAOYSA-N 287.371 0.823 0 40 CCAB Cc1oc2nc(SCC(=O)NCCO)nc(N)c2c1C 2259245 SMQIDWIPPCZKNH-UHFFFAOYSA-N 296.352 0.622 0 40 CCAB C[C@H](C(=O)NCC(F)(F)F)N1CCO[C@@H](CN(C)C)C1 106787440 UYPVYSHQABILQK-ZJUUUORDSA-N 297.321 0.316 0 40 CCAB O=S(=O)(c1ccc(F)c(F)c1)N1CCNCC1 34854072 XKGBMSVWWYWNRI-UHFFFAOYSA-N 262.281 0.559 0 40 CCAB CCCCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCCCC 4683155 DNTPWBUEQMSTPU-RYUDHWBXSA-N 288.388 0.321 0 40 CCAB C[C@]1(CO)C[C@H]2[C@@H](O)C3=C(C[C@](C)(O)[C@@H]2C1)C(=O)OC3 6032149 DBKIEMOKQWYZOA-SLTBLMCHSA-N 282.336 0.380 0 40 CCAB biogenic,in-vitro NC(=O)c1cc(Cl)ccc1OCC(=O)N1CCNC1=O 7022750 RVWSHJXFYBZIDP-UHFFFAOYSA-N 297.698 0.370 0 40 CCAB C[C@@H](OC(=O)c1nccnc1N)C(=O)NC1CCCC1 10140162 WJUSKSMLKHLONY-MRVPVSSYSA-N 278.312 0.663 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)[C@H]3C[C@H]4CC[C@@H]3C4)CC2)N1 57547582 WIYDNGTUWALDAY-AXFHLTTASA-N 291.351 0.623 0 40 CCAB O=C(O)CCCNC1=NS(=O)(=O)c2ccccc21 2637193 OKRQABOQRFCMRS-UHFFFAOYSA-N 268.294 0.590 0 40 CCAB O=C(O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 4205402 LXXBNJDKFZOGLD-AWEZNQCLSA-N 274.276 0.855 0 40 CCAB CN1C(=O)C(Cc2cccc(O)c2)C(=O)N(C)C1=O 5046219 OGMHVPOJCBJRSC-UHFFFAOYSA-N 262.265 0.601 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1cccnc1 13719956 RQZQHWZJZBYEOH-GFCCVEGCSA-N 276.340 0.621 0 40 CCAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(N)=O 14141604 NPXLSMVDJDWXSU-JTQLQIEISA-N 259.313 0.745 0 40 CCAB O=C(Nc1cccc(-c2nnn[nH]2)c1)[C@@H]1CCCO1 6741307 YCOOFABCQQBOMZ-JTQLQIEISA-N 259.269 0.984 0 40 CCAB Cc1cc(N2CCN([C@H](C)C(N)=O)CC2)nc(C(C)C)n1 84111518 HITOSMSDNLNAER-GFCCVEGCSA-N 291.399 0.904 0 40 CCAB CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)NC 72268863 VKOGSILDSSDYEH-NWDGAFQWSA-N 267.373 0.598 0 40 CCAB CC(C)C[C@@H](CNC(=O)[C@@H]1COCCO1)C(=O)O 94702117 XIUHXBIRHADERI-UWVGGRQHSA-N 259.302 0.265 0 40 CCAB O=S(=O)(C1COC1)N1CCC(N2CCCC2)CC1 97105285 ZXASKYHCFVAOGS-UHFFFAOYSA-N 274.386 0.275 0 40 CCAB CNC(=O)[C@@H](NC(=O)c1ccc(=O)n(C)c1)c1ccccc1 95953259 XPWQALGFPOBCNX-AWEZNQCLSA-N 299.330 0.602 0 40 CCAB COCC(=O)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 306142209 WTCJHGZTZQKSGH-MJBXVCDLSA-N 292.335 0.470 0 40 CCAB Cn1cc(S(=O)(=O)NCc2ccsc2)cn1 56058043 XQYYILPWFBYTBO-UHFFFAOYSA-N 257.340 0.960 0 40 CCAB O=C(CN1CCc2ccccc2C1)N1CCNC1=O 36383591 ZXXFUZSMRGKEOL-UHFFFAOYSA-N 259.309 0.597 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1 218403137 IWSPNPHDONFCQO-SCRDCRAPSA-N 298.360 0.823 0 40 CCAB CN(C[C@@H]1CCN(C(=O)CN)C1)C(=O)OC(C)(C)C 79409033 JCHFWSDGPZJYIM-JTQLQIEISA-N 271.361 0.661 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)CO 218027444 ZDPQEINZCNRYAS-SRVKXCTJSA-N 255.339 0.277 0 40 CCAB O=C(Nc1cnc(N2CCOCC2)nc1)c1cccnc1 75161844 ODFUMMVIVRKDIT-UHFFFAOYSA-N 285.307 0.961 0 40 CCAB CCC[C@H](NC(N)=O)C(=O)N1CCOC(C)(C)C1 68015575 QYRYGQQLGDFDEE-VIFPVBQESA-N 257.334 0.461 0 40 CCAB COc1ccc(N)cc1S(=O)(=O)N[C@@H]1CCOC1 98209905 CRQORYHQZRKKBF-SECBINFHSA-N 272.326 0.345 0 40 CCAB CCCCN(C)C[C@@H]1OC[C@H](NC(=O)C2CCC2)[C@H]1O 514289438 UIKOEFJPGXAMAF-MELADBBJSA-N 284.400 0.763 0 40 CCAB biogenic,in-vitro CCS(=O)(=O)NCC(=O)N1CCC[C@@H]1c1cc[nH]n1 332345494 GBOVZRXHZSAJHC-SNVBAGLBSA-N 286.357 0.013 0 40 CCAB COCC(=O)N1CCC2(CCN(c3ncccn3)CC2)C1 96157692 NIKXVNCGGJKWGW-UHFFFAOYSA-N 290.367 0.942 0 40 CCAB CCOCC(=O)N1CCO[C@H](CCc2cc(O)ncn2)C1 257233312 GORQGURXVUPNFY-GFCCVEGCSA-N 295.339 0.379 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@@H](C)N[C@H]1C 255004288 XVOQMOGMRVWPRN-YNFQOJQRSA-N 271.313 0.294 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)c2n[nH]c3c2CCC3)[C@H]1O 257218354 DCVBBUTZVSOMHK-YRGRVCCFSA-N 293.367 0.899 0 40 CCAB O[C@H]1C[C@@H](CNCc2ccccc2)[C@@H](O)[C@@H]1N1CCCC1 257308486 TWWSEDBBASKBOA-MWDXBVQZSA-N 290.407 0.982 0 40 CCAB Cc1nn(C)c(F)c1CNCCN1CCOCC1 256053793 SWNCHSWFUIVLIM-UHFFFAOYSA-N 256.325 0.289 0 40 CCAB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CN)CO)cc1 252516971 YMHJIJLGGOWUDY-JHJVBQTASA-N 285.365 0.143 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cccc(O)n1 585288210 RMFDOOYEHDAXAV-WZRBSPASSA-N 296.323 0.288 0 40 CCAB CN(Cc1cc2ccccc2o1)[C@@H]1COC[C@@H](O)[C@H]1O 585291232 NOTZRUAEXCOXNI-NFAWXSAZSA-N 277.320 0.985 0 40 CCAB O=C1C[C@H](NC(=O)Cc2ccc(Cl)cc2)CN1 70640648 CIKSQYTYIGFZDE-JTQLQIEISA-N 252.701 0.887 0 40 CCAB COCCN(C)c1cnn(C)c(=O)c1Br 71903102 VFYSBOZAMPRMFL-UHFFFAOYSA-N 276.134 0.625 0 40 CCAB C[C@H](C(N)=O)N1CCC[C@H](C(=O)NCC2CC2)C1 47981830 SPZDGMWEMMYXPR-KOLCDFICSA-N 253.346 0.098 0 40 CCAB CC(C)C[C@](C)(NC(=O)C1CCOCC1)C(N)=O 78619390 KQZJFKWKFSSQMO-ZDUSSCGKSA-N 256.346 0.819 0 40 CCAB CC(=O)N1CCC(C(=O)N2CCOC[C@H]2CN(C)C)CC1 85469733 ZEXJMJFGIVHVMZ-CQSZACIVSA-N 297.399 0.034 0 40 CCAB COC(=O)C[C@H]1CN(Cc2cscn2)CCO1 89400748 NYJPQKAVBDHYRT-JTQLQIEISA-N 256.327 0.907 0 40 CCAB Cn1ccnc(N2CCC[C@H](NC(=O)C3CC3)C2)c1=O 275597147 IAUQJRRCWUMSHX-NSHDSACASA-N 276.340 0.275 0 40 CCAB CCOC(=O)CSc1nc(NC(=O)CC)n[nH]1 13142327 DGXDWMJQECQHKC-UHFFFAOYSA-N 258.303 0.808 0 40 CCAB CNS(=O)(=O)c1ccc(NC2CC2)c(C(=O)O)c1 13277045 VCFZMJAOPGCQFD-UHFFFAOYSA-N 270.310 0.867 0 40 CCAB CCOC(=O)C(=O)[C@H](C(=O)OCC)[C@H](C)C(=O)OCC 1733683 RYNYXETZYVJRKY-DTWKUNHWSA-N 288.296 0.497 0 40 CCAB CCNC(=O)CN(CC)S(=O)(=O)c1cccs1 8510611 XGSFXKYPZOQULA-UHFFFAOYSA-N 276.383 0.895 0 40 CCAB CN1C(=O)[C@H]2CN(c3ncnc4[nH]ccc34)C[C@@H]2C1=O 1888842873 UQTGOLFELVDSHW-IUCAKERBSA-N 271.280 0.009 0 40 CCAB O=C(NCc1nnc2ccccn12)c1ccc(=O)[nH]c1 14083094 DKZFFDGXOCTJQR-UHFFFAOYSA-N 269.264 0.348 0 40 CCAB Cc1nc(C(=O)NCc2cn(CC(=O)O)nn2)c(C)s1 262828496 QVLPYKIOJCHZKH-UHFFFAOYSA-N 295.324 0.366 0 40 CCAB COC1(C)CCN(C(=O)[C@H]2C[C@@]3(CNCCO3)CO2)CC1 2056226396 QGYQFIYFKLFOAM-IUODEOHRSA-N 298.383 0.161 0 40 CCAB O=C(NC1CCC1)[C@@H]1C[C@]12CCN(C(=O)C1CC(O)C1)C2 1565543357 BFGGCDHLOYLQMO-IFBFIDGASA-N 292.379 0.665 0 40 CCAB COc1nc(-c2noc(C)n2)nc(N2CCCC2)n1 1446084 LRZDBJOTCZPEIY-UHFFFAOYSA-N 262.273 0.839 0 40 CCAB Cc1noc(CN2CCN([C@H](C)C(=O)NC(C)C)CC2)n1 2086865268 BUWLSRYEJRUFJY-LLVKDONJSA-N 295.387 0.409 0 40 CCAB O=C(N[C@@]1(C(=O)O)CCSC1)[C@H]1CCCOC1 54768648 SXJOBXBZROSFJL-KWQFWETISA-N 259.327 0.490 0 40 CCAB CCONC(=O)c1cnn(-c2ccc(O)nn2)c1CC 30583702 VRIHWWQTQSBJRF-UHFFFAOYSA-N 277.284 0.612 0 40 CCAB NC(=O)[C@H](c1ccc(Cl)cc1)N1CCNCC1 20268591 UHVJDQMURFCSEY-NSHDSACASA-N 253.733 0.772 0 40 CCAB CN1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1 20365803 COHARPYUDZYUID-UHFFFAOYSA-N 271.324 0.655 0 40 CCAB CCOc1ccc(C(=O)N[C@@H](C(=O)O)[C@H](C)O)cc1 344024 BXTMOOUVMOFGQA-GZMMTYOYSA-N 267.281 0.649 0 40 CCAB CNC(=O)CN1CCN(C(=O)c2ccc(F)cc2F)CC1 32731595 KQMPILUCTXHOFB-UHFFFAOYSA-N 297.305 0.469 0 40 CCAB CCCc1nnc(S)n1CC(=O)NC[C@H]1CCC[C@@H]1O 80984144 NEEZLCIMOCXMKK-ZJUUUORDSA-N 298.412 0.797 0 40 CCAB COCCNC(=O)NC[C@H]1COc2ccccc2O1 30984595 TZQKQUGHOZKOAL-JTQLQIEISA-N 266.297 0.772 0 40 CCAB NC(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 1729546 BPAXRYQNRRJRAQ-UHFFFAOYSA-N 289.338 0.084 0 40 CCAB O=c1[nH]nc(SCCOc2ccccc2)c(=O)[nH]1 2607040 KOINSLBOSDGWDL-UHFFFAOYSA-N 265.294 0.629 0 40 CCAB Cc1cc(C)cc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1 2711236 ISDCOGMVGLXICM-UHFFFAOYSA-N 287.319 0.953 0 40 CCAB CNS(=O)(=O)c1ccc(CNC(=O)NC(C)C)cc1 40539892 LUABGVQIPFDFDF-UHFFFAOYSA-N 285.369 0.802 0 40 CCAB Cc1cc([C@H]2CCCN(CCCS(N)(=O)=O)C2)n[nH]1 89599046 HQULKDXUFOFQIT-NSHDSACASA-N 286.401 0.576 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)/C=C/c2ccco2)CCO1 91293378 LCTJITVMQAELAC-UFFNRZRYSA-N 265.265 0.995 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)[C@H]2CCCOC2)CCO1 91292952 VHKZSVTURRZWHJ-VHSXEESVSA-N 257.286 0.115 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NC[C@@H]1CCCO1 8471730 RVUDDSNVRBPGDE-SDDRHHMPSA-N 292.335 0.233 0 40 CCAB CC(=O)O[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1F 59933099 QFVJLBVULJFLKN-DETLFLRZSA-N 292.259 0.496 0 40 CCAB in-vitro O=C(Nc1cnc2ccccc2c1)[C@@H]1C[C@@H](O)CN1 37020301 FXNHCKBVRCEUPV-YPMHNXCESA-N 257.293 0.896 0 40 CCAB CN1CCN(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC1 100845338 MLROMJDJCVCART-GJZGRUSLSA-N 295.383 0.387 0 40 CCAB CC(C)OCCn1cc(S(=O)(=O)N(C)C)ccc1=O 24719025 XHFZEGJSXAYCOI-UHFFFAOYSA-N 288.369 0.524 0 40 CCAB O[C@H](CN(C[C@H]1CCOC1)C1CC1)Cn1cccn1 106107994 XUNKLHDRCDVAOZ-TZMCWYRMSA-N 265.357 0.745 0 40 CCAB COc1cc(OC)c([C@H]2C[C@@]2(N)C(=O)O)c(OC)c1 62712904 FEXGOERMPRYSLR-OQPBUACISA-N 267.281 0.982 0 40 CCAB COC[C@H](C)NC(=O)CCn1cnc2sccc2c1=O 23178089 FFJYUYQXQLIHFC-VIFPVBQESA-N 295.364 0.999 0 40 CCAB C[C@H](N)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 109040363 JCVQFTKZKFQDTJ-UWVGGRQHSA-N 272.374 0.168 0 40 CCAB CCOC(=O)C1=CNc2nncn2[C@@]1(O)C(F)(F)F 12505655 QKYCHJBVUUHMAK-QMMMGPOBSA-N 278.190 0.358 0 40 CCAB C[C@@H](C(=O)N1CCN(c2nccs2)CC1)n1cncn1 27585015 RTAAZTWOFIODPK-JTQLQIEISA-N 292.368 0.644 0 40 CCAB Cc1ccc(NCC(=O)N(C)C)cc1-n1cnnn1 44914045 MNWUXCAREDVYDX-UHFFFAOYSA-N 260.301 0.471 0 40 CCAB C[C@@H](NC(N)=O)C(=O)OCCOc1ccc(F)cc1 6078666 XOMXMGQUVJAHHO-MRVPVSSYSA-N 270.260 0.805 0 40 CCAB Cc1cc(C(=O)NC2CCN(CCC(=O)O)CC2)no1 69520624 JEYMKRNEOIEVPW-UHFFFAOYSA-N 281.312 0.652 0 40 CCAB O=C1CC[C@H](C(=O)N2CCC(n3ccnc3)CC2)N1 82280297 XHJNHUGQHCJQDI-LLVKDONJSA-N 262.313 0.325 0 40 CCAB CNC(=O)CN1CCC(NC(=O)Nc2nccs2)CC1 65407780 SNCTXGKPAIZVMK-UHFFFAOYSA-N 297.384 0.475 0 40 CCAB NC(=O)Cn1cc(NC(=O)N2CCCCCC2)cn1 65427300 UVXWUNGUKXOQMQ-UHFFFAOYSA-N 265.317 0.776 0 40 CCAB O=C1OCC[C@H]1N1CCC[C@H](Cn2cncn2)C1 69628523 XQPINGCYYISWOQ-WDEREUQCSA-N 250.302 0.306 0 40 CCAB OC[C@H](O)CSc1nnc(NC[C@H]2CCCO2)s1 65608668 KHQJODDSLSQAGF-JGVFFNPUSA-N 291.398 0.574 0 40 CCAB COC[C@H](O)CNc1ncc(Br)cn1 70590088 XQMFWDZFYUJPOW-SSDOTTSWSA-N 262.107 0.658 0 40 CCAB CN(C)C(=O)CSc1n[nH]c(=O)n1Cc1ccccc1 8709384 OYQPYARKIBBQPS-UHFFFAOYSA-N 292.364 0.800 0 40 CCAB CC(C)CN1NS(=O)(=O)c2ccccc2C1=O 9544670 ZBVAWMPMPCDAAZ-UHFFFAOYSA-N 254.311 0.992 0 40 CCAB NC(=O)[C@H]1CN(CC(=O)NC2CC2)c2ccccc2O1 9364656 OFUKKGJEYMUPBR-GFCCVEGCSA-N 275.308 0.018 0 40 CCAB COC[C@]1(C)NC(=O)N(Cc2nc(C(C)C)no2)C1=O 75582848 ZYOFFHOOSZMBSH-LBPRGKRZSA-N 282.300 0.650 0 40 CCAB CC(C)CNC(=O)[C@@H](C)N1CCN(C[C@@H]2CCOC2)CC1 84544288 ASIVYRRXNYXOHD-CABCVRRESA-N 297.443 0.801 0 40 CCAB CN1CC[C@H](NC(=O)c2ccc(OCC3CC3)nc2)C1=O 78844855 ZOMMVFMIEWJFFQ-LBPRGKRZSA-N 289.335 0.831 0 40 CCAB Cn1cc(C[C@@H]2CC(=O)N(CC(C)(C)O)C2=O)cn1 78950634 LQZHYTIFXZVTAL-SNVBAGLBSA-N 265.313 0.109 0 40 CCAB Cc1nc([C@@H]2CCN2S(C)(=O)=O)cc(N(C)C)n1 72387467 QDGQWHAQXRKKJL-JTQLQIEISA-N 270.358 0.557 0 40 CCAB CCN(CC(=O)N(C)C)[C@H](C)CS(=O)(=O)CC 79091292 AFYRIHSSVUQQAP-SNVBAGLBSA-N 264.391 0.220 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(C(=O)c2cncs2)CCO1 72368405 ZXMXAPSIPHERMJ-LBPRGKRZSA-N 283.353 0.462 0 40 CCAB O=CN(CCc1ccccc1)[C@H]1CCS(=O)(=O)C1 217393066 WKJMBRLDOKNTFN-ZDUSSCGKSA-N 267.350 0.875 0 40 CCAB CCN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O 37487438 IHKZRZOJHPJARO-STQMWFEESA-N 269.366 0.666 0 40 CCAB CONC(=O)CN(c1ccccc1C)S(C)(=O)=O 36728681 GULOZTLXVVLUSB-UHFFFAOYSA-N 272.326 0.439 0 40 CCAB CCOC(=O)[C@]1(CN)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218010703 KTEVUIMHNZVWHN-MBNYWOFBSA-N 297.376 0.705 0 40 CCAB O=C(C1CCC1)N1CC(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1 238812495 AQJCGJUZFZBRGT-CHWSQXEVSA-N 288.347 0.949 0 40 CCAB CC(=O)N1CCC[C@]2(CCCN2S(C)(=O)=O)C1 96215133 DTZNCPPJMLAXIP-NSHDSACASA-N 260.359 0.423 0 40 CCAB CCS(=O)(=O)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1 96080687 CKSRAUMVTQDPRG-AAEUAGOBSA-N 294.376 0.931 0 40 CCAB O=C(O)Cn1ccn(-c2ccccc2F)c(=O)c1=O 96516323 SNGYSWUKZQZRJQ-UHFFFAOYSA-N 264.212 0.223 0 40 CCAB CC(C)C(=O)N[C@H]1CCN(Cc2cnn(C)c2)CC[C@@H]1O 257256823 KNASTANEQRDSLT-KBPBESRZSA-N 294.399 0.518 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2cc[nH]n2)[C@H]1O 257283961 PARBRVQNZMRLIR-IJLUTSLNSA-N 267.329 0.800 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257247366 IYRGSINKSIQNGA-JSGCOSHPSA-N 279.340 0.321 0 40 CCAB COc1nc(CNC(=O)c2cccs2)nc(OC)n1 575603685 IMFPZXUDEBRSER-UHFFFAOYSA-N 280.309 0.880 0 40 CCAB CCNC(=O)[C@H](C)NS(=O)(=O)C[C@H]1C[C@H]2CC[C@H]1C2 585142383 VLRLAFYWMUOZEC-FIQHERPVSA-N 288.413 0.867 0 40 CCAB CCCn1cc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cn1 585285418 CFEDDODICOQXGI-UPJWGTAASA-N 297.355 0.140 0 40 CCAB CNC(=O)C[C@H]1CN(Cc2ccncc2)Cc2ccnn21 585112201 MWXYEWKJZABMSK-AWEZNQCLSA-N 285.351 0.971 0 40 CCAB COC[C@@]1(CC(=O)N(C)C)CCCN1Cc1cc[nH]n1 585275546 GETDSSJBOOCZDN-AWEZNQCLSA-N 280.372 0.869 0 40 CCAB CS(=O)(=O)N1CCC(CNC(=O)c2ccco2)CC1 43979380 YJRKXNGOCOOFCQ-UHFFFAOYSA-N 286.353 0.681 0 40 CCAB Cn1ncnc1COc1ccc(S(N)(=O)=O)cc1 82164311 AVDBAORDBRKCEO-UHFFFAOYSA-N 268.298 0.042 0 40 CCAB in-vitro Cc1cccc(C)c1OCC(=O)N1CCOC[C@@H]1C(=O)O 88374361 ULOTUHUPHUVOQM-GFCCVEGCSA-N 293.319 0.994 0 40 CCAB Cn1cc(C(=O)Nc2ccc3nn[nH]c3c2)ccc1=O 95415611 IPZBYGYCXATXMG-UHFFFAOYSA-N 269.264 0.909 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)[C@@H]2COc3ccccc32)CCO1 70391057 HAUKCORFBNYADS-PWSUYJOCSA-N 277.276 0.475 0 40 CCAB CN(N=O)[C@@H](CC[C@H](O)c1cccnc1)C(=O)O 1570001192 ZXOPANHPZHIXSJ-UWVGGRQHSA-N 253.258 0.962 0 40 CCAB O=C(O)[C@H]1Cc2nc[nH]c2[C@H](c2ccc3c(c2)OCO3)N1 5067419 PIUONSSETPGSLY-SKDRFNHKSA-N 287.275 0.827 0 40 CCAB O=C1N=C(O)C[C@H]1N1C(=O)[C@H]2C3CCC(CC3)[C@@H]2C1=O 17047617 AJWWFPQJJVXIHY-MFNLYNJYSA-N 276.292 0.663 0 40 CCAB C#CCOc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1 6295359 ZHJLVDPFSVWFSS-FLIBITNWSA-N 269.260 0.800 0 40 CCAB Cc1ncnc(N2CCN(C(=O)c3cnn[nH]3)CC2)c1F 1776009718 ONWGYJGFHOVWJS-UHFFFAOYSA-N 291.290 0.005 0 40 CCAB Cc1cc(CN(C)C(=O)c2ccn(C)c(=O)c2)no1 25138858 SXJKHQXWIVBZCO-UHFFFAOYSA-N 261.281 0.954 0 40 CCAB O=C(Cc1cccnc1)N1CC[C@@H](N2C(=O)COC2=O)C1 238895172 QYZIPHDGTSMESW-LLVKDONJSA-N 289.291 0.204 0 40 CCAB CN1C[C@@]2(CCN(C(=O)c3cccnc3)C2)COCC1=O 2037984123 RESAYIUCOXUXLM-OAHLLOKOSA-N 289.335 0.403 0 40 CCAB CCN1CCN(CC(=O)Nc2cccc(F)c2)C(=O)C1=O 4326281 VCUZOTCSOZERPR-UHFFFAOYSA-N 293.298 0.455 0 40 CCAB NS(=O)(=O)c1cccc(C(=O)O)c1Br 584597416 LLZMIYUUNWVAIW-UHFFFAOYSA-N 280.099 0.795 0 40 CCAB CN(C)C(=O)[C@@H]1CCC2(CCN(C(=O)CCF)CC2)O1 2055732387 GEYAHEKGBIHHOJ-NSHDSACASA-N 286.347 0.974 0 40 CCAB O=C(/C=C/c1ccccc1)N1CC[C@H](N2C(=O)CNC2=O)C1 585331506 NJHAYVMAMVTAHJ-YBJDMEARSA-N 299.330 0.853 0 40 CCAB O=C1OCC[C@@H]1N1CCN(C(=O)c2cccs2)CC1 24672428 AUHYJODRXWXHJH-JTQLQIEISA-N 280.349 0.821 0 40 CCAB Cc1cc(NC(=O)Cn2c(=O)oc3cccnc32)no1 78991324 HITGKBQJJUDKIH-UHFFFAOYSA-N 274.236 0.925 0 40 CCAB NC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1nccnc1N 79099473 HIYUZSOJVPDVQM-IUCAKERBSA-N 277.328 0.223 0 40 CCAB Cn1cc(NC(=O)c2cccc(-n3cnnn3)c2)cn1 25305728 VKTDLMHILCPIKY-UHFFFAOYSA-N 269.268 0.648 0 40 CCAB Cc1cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)no1 25631604 APUUUTMLQJWRNP-UHFFFAOYSA-N 287.341 0.593 0 40 CCAB O=C(NCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C1CC1 107514687 XECBTVLCUYIZJN-WUHRBBMRSA-N 288.347 0.710 0 40 CCAB CNC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1 44274080 YYYSREHUQZRQBF-UHFFFAOYSA-N 284.337 0.304 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@H](N)Cc2ccccc2)C1 37815237 PCCWEWWHAPEJFF-LSDHHAIUSA-N 289.379 0.684 0 40 CCAB CN(C)C(=O)[C@@H]1CCC[C@@]12CCN(S(C)(=O)=O)C2 108536588 WDTZBWGEAZOYQA-JQWIXIFHSA-N 274.386 0.526 0 40 CCAB C[C@H](OC(=O)c1nccnc1N)C(=O)NC1CCCC1 10140156 WJUSKSMLKHLONY-QMMMGPOBSA-N 278.312 0.663 0 40 CCAB CNC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 22273284 ZJWDFRBIUXBDFA-UHFFFAOYSA-N 276.745 0.852 0 40 CCAB O=C(O)CN1C(=O)N/C(=C\c2ccc3c(c2)OCO3)C1=O 57467186 KFDYUESLZFFWDP-BAQGIRSFSA-N 290.231 0.393 0 40 CCAB CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1 28527491 IQKOVLZJPVVLOZ-SECBINFHSA-N 258.318 0.758 0 40 CCAB CCC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 58872399 HHFBMRYGXTWBCA-GHMZBOCLSA-N 275.370 0.591 0 40 CCAB COCCOCC(=O)NC[C@H](C)N1C[C@H](C)O[C@@H](C)C1 47637606 IGRYZKCDXWKFRO-AVGNSLFASA-N 288.388 0.263 0 40 CCAB COCCNC(=O)NC(=O)CN1c2ccccc2C[C@H]1C 3564414 NADUBOMXJKLDND-LLVKDONJSA-N 291.351 0.910 0 40 CCAB C[C@H](N)[C@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 63194000 CWGWTRRKQAEMOI-GXSJLCMTSA-N 272.374 0.311 0 40 CCAB CCCNC(=O)CN1C(=O)NC(CC)(CC)C1=O 14139258 WEHHDLVJFQWQOG-UHFFFAOYSA-N 255.318 0.623 0 40 CCAB COc1ccc(NC(=O)C2CC2)cc1S(N)(=O)=O 6983109 WMEZBLGKBLHYOL-UHFFFAOYSA-N 270.310 0.691 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)C(C)(C)CC)CC1 71881926 UEDUOODRDRIGCL-CYBMUJFWSA-N 286.416 0.964 0 40 CCAB CCN(C)[C@@H](C)C(=O)Nc1cccc(S(N)(=O)=O)c1 80112175 KFRSCEAXJKJEHJ-VIFPVBQESA-N 285.369 0.613 0 40 CCAB CN(CC(F)(F)F)C(=O)N1CCO[C@@H](CC(=O)O)C1 91296243 NILLVECAEIALJL-ZETCQYMHSA-N 284.234 0.776 0 40 CCAB COCCN1CCN(Cc2nnc(C3CC3)o2)CC1 69624176 JGWOCNMRDDMSFT-UHFFFAOYSA-N 266.345 0.711 0 40 CCAB O=C1OCC[C@H]1N1CCC[C@@H](Cn2cncn2)C1 69628522 XQPINGCYYISWOQ-GHMZBOCLSA-N 250.302 0.306 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)NCCCOC(C)C 175721087 GPRQIHFSNHWAJQ-UHFFFAOYSA-N 280.390 0.199 0 40 CCAB CC(C)NC(=O)CN(C)CC1CCN(C[C@H](C)O)CC1 69901414 GULUOWJNXMIXFP-ZDUSSCGKSA-N 285.432 0.536 0 40 CCAB C[C@H](NC(=O)C1CN(S(C)(=O)=O)C1)c1ccccc1 70817290 DMXHAVLZZGXCMV-JTQLQIEISA-N 282.365 0.755 0 40 CCAB O=S(=O)(c1ccccc1)N1CN2CCN(C2)C1 19322298 SEZQLZXMGRHNEO-UHFFFAOYSA-N 253.327 0.181 0 40 CCAB CCc1nn(C)cc1C(=O)Nc1n[nH]c(OC)n1 97048541 MNKUYGJESUUDDD-UHFFFAOYSA-N 250.262 0.362 0 40 CCAB O=c1[nH]nc(Cn2nc(-c3cccs3)oc2=O)[nH]1 97114220 QLINBVWGLBABJY-UHFFFAOYSA-N 265.254 0.025 0 40 CCAB Cc1cnc(C(=O)N[C@@H](C(N)=O)c2ccc(F)cc2)cn1 97146983 HQXSMBZOCFFTQA-GFCCVEGCSA-N 288.282 0.881 0 40 CCAB CC(C)NC(=O)NC(=O)[C@H](C)N[C@@H](C)c1cn[nH]c1 95941506 NCRAIOFITSZWPM-IUCAKERBSA-N 267.333 0.683 0 40 CCAB COCCCN(Cc1ccccn1)S(C)(=O)=O 95939533 ZWIZJWNXOHCBST-UHFFFAOYSA-N 258.343 0.880 0 40 CCAB O=C1CC[C@H](CNS(=O)(=O)c2ccccc2)N1 74853231 KGDGLJPYBBUNBB-SECBINFHSA-N 254.311 0.244 0 40 CCAB Cc1occc(=O)c1OCc1noc(C(N)=O)n1 32090818 YILWIPHBWFQKFV-UHFFFAOYSA-N 251.198 0.009 0 40 CCAB C[C@H](N)C(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 79391205 STZHUWMHSRLZJC-VHSXEESVSA-N 271.361 0.801 0 40 CCAB CCCCS(=O)(=O)NC[C@@H](C)N1CCN(C)CC1 78049842 NLINXUQFGYWQBW-GFCCVEGCSA-N 277.434 0.342 0 40 CCAB CN1C[C@@H](C(=O)N[C@H]2CCCc3c2cnn3C)CC1=O 47491172 AOYYPXHGNWWWNR-ONGXEEELSA-N 276.340 0.392 0 40 CCAB COc1cc(C[C@](C)(O)S(=O)(=O)O)ccc1O 44712493 FLWXOXVWZCFXEZ-SNVBAGLBSA-N 262.283 0.540 0 40 CCAB in-vitro CCN(CC)Cc1c(C(=O)O)[nH]c(=O)n(CC)c1=O 222651723 LRFLDGOLEZYNCH-UHFFFAOYSA-N 269.301 0.097 0 40 CCAB CS(=O)(=O)N1CCOC[C@H](Oc2ccccc2)C1 85435954 RNVGWMRIPCSIFL-GFCCVEGCSA-N 271.338 0.726 0 40 CCAB biogenic,in-vitro Cc1ccc(F)c(S(=O)(=O)N[C@H](C(N)=O)C(C)C)c1 69705215 BQORQGOSOIUHOZ-NSHDSACASA-N 288.344 0.922 0 40 CCAB c1cncc(CN2CCOC[C@@]3(CNCCO3)C2)c1 96229551 BHHMCPWLCWZRBY-CQSZACIVSA-N 263.341 0.272 0 40 CCAB Cc1ccccc1[C@]1(CS(C)(=O)=O)OC[C@H](CO)O1 96531710 WTRXWIVCWBDOAE-WCQYABFASA-N 286.349 0.600 0 40 CCAB CCO[C@H]1COC2(CCN(S(=O)(=O)CC)CC2)C1 96048122 BWIKAYRYVCHKBH-LLVKDONJSA-N 277.386 0.996 0 40 CCAB Cc1nc2n(n1)C[C@H](N[C@H]1C[C@H](C)OC1=O)CC2 70021065 FGJQJQHHVRVXSQ-SFGNSQDASA-N 250.302 0.195 0 40 CCAB O=S(=O)(c1ccccc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257333861 YDKJEBLPHCRLEM-KBPBESRZSA-N 297.376 0.991 0 40 CCAB O=C(c1cncnc1)N1CCN(Cc2cccnc2)CC1 273711793 FJABLWPEZWOFCR-UHFFFAOYSA-N 283.335 0.830 0 40 CCAB CCCCNC(=O)[C@@H](C)N1CCC[C@@](O)(CN(C)C)C1 585141950 JPANHIVDIYRGPO-UKRRQHHQSA-N 285.432 0.680 0 40 CCAB CN(C)C(=O)CC[C@@]1(O)CCCN(Cc2nccn2C)C1 585276901 SQMWXDQCZDSLNJ-HNNXBMFYSA-N 294.399 0.615 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](O)[C@]2(CCNC2)C1 96957359 ZVVZJOWJJCCREB-GWCFXTLKSA-N 256.346 0.968 0 40 CCAB C[C@@H]1CN([C@H](C)C(=O)Nc2sccc2C(N)=O)CCO1 106034331 AMYPAUCCMXVTTC-RKDXNWHRSA-N 297.380 0.895 0 40 CCAB CN1OC2(CC1=O)CN(Cc1ccc3c(c1)OCCO3)C2 1549162090 NLZIPYLPUNHWJG-UHFFFAOYSA-N 290.319 0.806 0 40 CCAB O=c1[nH]c(NCCO)nnc1Cc1ccc(F)cc1 5154581 SJETTWKDPILAHU-UHFFFAOYSA-N 264.260 0.299 0 40 CCAB CCNC(=S)NNC(=S)NNc1ccccc1 5734144 XKEPJRDJWUIHSL-UHFFFAOYSA-N 269.399 0.877 0 40 CCAB C[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1 16789915 MPMQPTGUEQHLLA-ONGXEEELSA-N 274.363 0.893 0 40 CCAB CC(=O)N1CCN(c2ncc3c(n2)CCCC3=O)CC1 19017879 HEOSWHFBCLTCJG-UHFFFAOYSA-N 274.324 0.664 0 40 CCAB CC(C)[C@H]1C(=O)NCCN1C(=O)CC1C[C@@H]2CC[C@H](C1)N2 155757603 LATYKSAPZPNUMQ-FLTXBFBQSA-N 293.411 0.890 0 40 CCAB COC(=O)[C@H]1C(=O)NCC12CN(C(=O)OC(C)(C)C)C2 1857782883 XVZFOSVHWZMKBK-MRVPVSSYSA-N 284.312 0.143 0 40 CCAB COc1ccccc1NS(=O)(=O)c1c(N)ncn1C 6133775 HXIBSYMJZFFLBR-UHFFFAOYSA-N 282.325 0.812 0 40 CCAB O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CC[C@@H](N2C(=O)COC2=O)C1 252540379 PGOJJLRIHFWPED-YFKTTZPYSA-N 290.319 0.778 0 40 CCAB O=C1CC[C@H]2[C@H](CCN2C(=O)Cc2ccc(F)cn2)N1 1565543473 PNMMUGNWOYDQLD-RYUDHWBXSA-N 277.299 0.643 0 40 CCAB CCOC(=O)[C@H](C)Sc1nnc2[nH]c(=O)cc(C)n12 4249983 YHEPFICCZSDMNY-ZETCQYMHSA-N 282.325 0.770 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)N[C@H]1CCSC1=O 575620483 RFKHXSLXDUNKSO-JTQLQIEISA-N 293.348 0.269 0 40 CCAB O=C(NCCOCCn1cccn1)c1cscn1 575620168 QNTMOFYFXLVYMI-UHFFFAOYSA-N 266.326 0.786 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2cccs2)N1 12346750 DGLPMTSQMIGXEK-JTQLQIEISA-N 279.321 0.191 0 40 CCAB CCOC(=O)C1=CN=C(S)N[C@]1(O)C(F)(F)F 100642806 MWXFCSHALQNJMG-SSDOTTSWSA-N 270.232 0.573 0 40 CCAB O=C(O)CNC(=O)CN1CCN(c2ccccc2F)CC1 32056486 ODPDZNWBNNGWIL-UHFFFAOYSA-N 295.314 0.149 0 40 CCAB Cc1c(S(=O)(=O)N(C)Cc2ccnn2C)cnn1C 20602507 DXOIIJQMLHZGBE-UHFFFAOYSA-N 283.357 0.283 0 40 CCAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCOC1 40929010 CYPWIAVWVUTTGU-NEPJUHHUSA-N 263.293 0.835 0 40 CCAB c1ccc2c(c1)CCN(CCNc1ccc3nnnn3n1)C2 32779302 FOLGXJUDTNETDR-UHFFFAOYSA-N 295.350 0.990 0 40 CCAB COC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 519685 SGWFLCCAGYPGKY-NWDGAFQWSA-N 276.336 0.831 0 40 CCAB biogenic CC(C)Oc1ccc(C(=O)N[C@H](C)C(N)=O)cn1 42855057 CFHIESXNLNARLG-MRVPVSSYSA-N 251.286 0.472 0 40 CCAB NC(=O)c1nnsc1CC(=O)NCc1ccccc1F 1417054 YDEICCKEZHDYLK-UHFFFAOYSA-N 294.311 0.635 0 40 CCAB Cc1cc(=O)oc(C)c1C(=O)NCCCC(=O)O 1759693 LQSYJMCFXMZBMT-UHFFFAOYSA-N 253.254 0.851 0 40 CCAB biogenic CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 2384780 OYOQKMOWUDVWCR-RYUDHWBXSA-N 280.324 0.487 0 40 CCAB endogenous,in-man C[C@H]1COCCN1S(=O)(=O)c1ccc(C(=O)O)cc1 35237177 LOGOXFJDOBGWJP-VIFPVBQESA-N 285.321 0.794 0 40 CCAB C[C@H]1CN(CCNc2ncnc3c2cnn3C)C[C@@H](C)O1 26148370 XVNKLQAKLQIADP-PHIMTYICSA-N 290.371 0.884 0 40 CCAB NC(=O)CNS(=O)(=O)c1ccc(Br)cc1 8058026 KNMXSYZLBDQPDG-UHFFFAOYSA-N 293.142 0.213 0 40 CCAB COC(=O)CS(=O)(=O)Cc1ccc(CN)cc1 58261439 HYINPNLXXBSLAF-UHFFFAOYSA-N 257.311 0.233 0 40 CCAB in-vitro C[C@H](Cc1ccco1)NC(=O)NCCN1CCOCC1 44946680 FTGHMBWQHVICKY-GFCCVEGCSA-N 281.356 0.842 0 40 CCAB Cc1ccc(CN2CCN(CCC(=O)O)C(=O)C2=O)cc1 45796144 FFHNDDOFNJPAPB-UHFFFAOYSA-N 290.319 0.641 0 40 CCAB Cc1ccc(CN(C)C(=O)CN(C)S(C)(=O)=O)o1 46041371 QJPPRSMNWUATSW-UHFFFAOYSA-N 274.342 0.438 0 40 CCAB O=C(O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCO1 11891087 HQQZERKHHCYPPS-VXGBXAGGSA-N 263.293 0.978 0 40 CCAB CCn1cc(NC(=O)c2cnn(CC)c2C)c(C(N)=O)n1 2781851 FONKIQOBJVKKNL-UHFFFAOYSA-N 290.327 0.779 0 40 CCAB Cn1cc(CN2CCO[C@@H]3[C@H](CO)CC[C@@H]32)cn1 107803746 FYSBOQUOJXQKJR-RWMBFGLXSA-N 251.330 0.392 0 40 CCAB COc1ncccc1NC(=O)[C@H]1CCS(=O)(=O)C1 48249970 QLHQJXWESNPFDZ-QMMMGPOBSA-N 270.310 0.463 0 40 CCAB CCCn1nccc1C(=O)N[C@@H]1CCS(=O)(=O)C1 28222343 OQKVIZOHAFSNPC-SECBINFHSA-N 271.342 0.210 0 40 CCAB CCN(CC(=O)OC)Cc1nc2ccccc2c(=O)[nH]1 48694823 KDPHWHNBXCUBCZ-UHFFFAOYSA-N 275.308 0.918 0 40 CCAB O=C(CN1C(=O)[C@@H]2CCCN2C1=O)NCc1ccccc1 9336096 NFGSDLNOCIHEDT-LBPRGKRZSA-N 287.319 0.729 0 40 CCAB C/C=C/Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 4102632 NKGZSVBQVPISAT-ONEGZZNKSA-N 299.128 0.762 0 40 CCAB Cc1cc(C)c(CNC(=O)c2cc(C)n(C)n2)c(=O)[nH]1 65475563 IDOIHFCSIJLXCL-UHFFFAOYSA-N 274.324 0.964 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@H]3CCOC3)CC2)n1 65594023 VJETYIWUNQAJQV-NSHDSACASA-N 292.339 0.170 0 40 CCAB Cc1noc(C)c1CNC(=O)N[C@H]1CCS(=O)(=O)C1 65512365 MNGFTNFTUFQNOV-VIFPVBQESA-N 287.341 0.278 0 40 CCAB CCN1CCO[C@H](C(=O)Nc2ccc(CCO)cc2)C1 95417582 NDWQPNMXAOZFJU-AWEZNQCLSA-N 278.352 0.881 0 40 CCAB CO[C@@H](C(=O)N1CCN(C[C@@H](C)O)CC1)c1ccccc1 71871271 LHFRBMYRBIIGEG-UKRRQHHQSA-N 292.379 0.899 0 40 CCAB CC[C@H](C)NC(=O)COC(=O)c1c(C)noc1N 15374088 SNOVUIGHBYHHDA-LURJTMIESA-N 255.274 0.637 0 40 CCAB CC(=O)N1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 68783137 ZEBQAVITWLZKGT-HNNXBMFYSA-N 287.363 0.956 0 40 CCAB COCCNC(=O)N(C)[C@H](C)[C@@H](C)S(C)(=O)=O 84139577 UFSFBXIMDOLSTA-RKDXNWHRSA-N 266.363 0.096 0 40 CCAB CC1(C)C(C(=O)N2CCO[C@@H](C(=O)O)C2)C1(C)C 91482032 VESRHHKJJPJERC-MRVPVSSYSA-N 255.314 0.981 0 40 CCAB O=C([C@H]1COCCO1)N1CCC[C@@H](c2ccn[nH]2)C1 72283048 PXVORBBPWXCUQT-ZYHUDNBSSA-N 265.313 0.531 0 40 CCAB CC(C)N1C[C@H](C(=O)N[C@H]2CCc3nccn3C2)CC1=O 97197926 OTNFCWZRNTWLRH-NEPJUHHUSA-N 290.367 0.571 0 40 CCAB CCCN1C[C@@H](NC(=O)C(=O)c2ccco2)CC1=O 19144592 FBJJPSIQXXRUOX-VIFPVBQESA-N 264.281 0.589 0 40 CCAB c1ccc2c(c1)OC[C@@H](CNc1ccc3nnnn3n1)O2 8939887 HGPUSQMAIUPQCT-SECBINFHSA-N 284.279 0.771 0 40 CCAB CS(=O)(=O)NC1CCN(C(=O)CC(F)(F)F)CC1 89486639 KAYOZRHQMXOSLL-UHFFFAOYSA-N 288.291 0.479 0 40 CCAB COc1ccc(N2CCn3c2nnc(O)c3=O)cc1 34936017 NYPJHNCSQQPCJU-UHFFFAOYSA-N 260.253 0.504 0 40 CCAB C[C@H]1CCCN(C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)C1 225829322 MUDIFKFPMJRUPI-SVNGYHJRSA-N 265.309 0.899 0 40 CCAB COCC(=O)NCc1nc(-c2cccn2C)no1 225765181 AVCDIARJTMICIS-UHFFFAOYSA-N 250.258 0.338 0 40 CCAB CCS(=O)(=O)N1CCC[C@H]1C(=O)NCC(F)(F)F 69190763 BTEXYLHSPIRBRP-ZETCQYMHSA-N 288.291 0.479 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)c2ccnn2C)n1 257326981 WZIRIMXAINFOMY-LLVKDONJSA-N 275.312 0.665 0 40 CCAB O=C(CN1CCNC[C@@H]1c1ccccc1)N1CCOCC1 257226741 FLYBBNBOBNHASJ-OAHLLOKOSA-N 289.379 0.492 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)C2CCNCC2)[C@H]1O 257317365 VJMKZTKMXSWXSZ-MGPQQGTHSA-N 284.400 0.763 0 40 CCAB Cc1cc(O)nc([C@H]2CN(Cc3c[nH]cn3)CCO2)n1 257269952 MSCYRGYUQDYPLR-LLVKDONJSA-N 275.312 0.787 0 40 CCAB O=C(CN1CCOC[C@@H]1c1ccn[nH]1)N1CCCC1 257237149 HFIQXCLWLRTTLI-GFCCVEGCSA-N 264.329 0.405 0 40 CCAB COCCN1CCCN(C(=O)c2cncnc2)CC1 273709282 KOBNTYIKRYQWHE-UHFFFAOYSA-N 264.329 0.271 0 40 CCAB CCCCNC(=O)[C@@H](C)N1CCC(c2nnc(N)o2)CC1 585141475 WMJIYYJMIDIKHL-SNVBAGLBSA-N 295.387 1.136 0 40 CCAB NC(=O)C[C@H]1CCCCN1C(=O)c1ccc(C(=O)O)cn1 683301779 GUSVQJNCUWWCPX-SNVBAGLBSA-N 291.307 0.650 0 40 CCAB COCc1cn([C@@H]2CCN(C(=O)[C@@H]3CCCO3)C2)nn1 1565521825 BJTQYWRKQREWPR-NEPJUHHUSA-N 280.328 0.377 0 40 CCAB Cc1nc2ccccc2nc1N1CCN(CC(N)=O)CC1 44782177 PLPRMZRNWJKLON-UHFFFAOYSA-N 285.351 0.546 0 40 CCAB Cc1cc(C)cc(OC[C@H](O)CN2CCNC(=O)C2)c1 40459128 ZKRAKYOYGXYEHW-CYBMUJFWSA-N 278.352 0.475 0 40 CCAB Cc1cc(C)n(CC(=O)NCCN2C[C@@H](C)O[C@H](C)C2)n1 40489488 PTZKXQZRPPFPAV-ZIAGYGMSSA-N 294.399 0.725 0 40 CCAB COC(=O)[C@H](N)CNC(=O)OCc1ccccc1 164068990 NXZYGUGYCBEXAB-SNVBAGLBSA-N 252.270 0.413 0 40 CCAB O=C(O)[C@H]1CCCN1C[C@@H](O)COc1ccccc1 5604081 LGSWAXAARQWUCZ-DGCLKSJQSA-N 265.309 0.975 0 40 CCAB Cn1nc2c(c1CNC(=O)N1CCNC1=O)CCC2 225817818 RQPOIISCXQHNEZ-UHFFFAOYSA-N 263.301 0.144 0 40 CCAB COCC(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1 7420792 DZJTXRAJARVCEI-UHFFFAOYSA-N 291.311 0.466 0 40 CCAB CC(C)(C)[C@H]1CNC(=O)[C@H]1C(=O)Nc1ccon1 585149749 METNHYUHNWJDNV-CBAPKCEASA-N 251.286 1.021 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 9076699 GTDMTBUEHUATEJ-OAHLLOKOSA-N 287.319 0.468 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)c1ccn(C)c(=O)c1 30765328 MPANXTSOGAIAAH-UHFFFAOYSA-N 260.297 0.391 0 40 CCAB CCOC(=O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13 4044948 DNPZPPHKBCNQCS-BZROYUPASA-N 279.292 0.078 0 40 CCAB CCNC(=O)C(=O)NC[C@H](c1ccco1)N(C)C 23106511 PXNHHOVFVIAGMI-SECBINFHSA-N 253.302 0.135 0 40 CCAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(=O)oc1 36709807 NLBGAJGPFFJQPX-UHFFFAOYSA-N 283.247 0.868 0 40 CCAB CC(C)[C@@H](Cn1ccnn1)NS(=O)(=O)c1cccnc1 575617534 WSMFXUPXJDHQKC-GFCCVEGCSA-N 295.368 0.676 0 40 CCAB CC(C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 1605726 GJNDXQBALKCYSZ-NWDGAFQWSA-N 264.325 0.782 0 40 CCAB endogenous,in-man C[C@@H](NC(=O)c1n[nH]c2ccccc12)C(=O)N1CCC1 78650769 IQGGHICAYBBYPD-SECBINFHSA-N 272.308 0.914 0 40 CCAB COC(=O)/C=C1\N=C(Nc2nc3ccccc3o2)NC1=O 100282151 IORPOUNXICMTHS-VURMDHGXSA-N 286.247 0.782 0 40 CCAB Cc1cccc(N2CCN(C(=O)Cn3cnnn3)CC2)c1 53206754 NHYVKMAKGJEGLU-UHFFFAOYSA-N 286.339 0.330 0 40 CCAB O=C(Cc1ccc2c(c1)OCCO2)N1CCOCC1 22250936 FVQWUDWBLUNQOL-UHFFFAOYSA-N 263.293 0.859 0 40 CCAB C[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 54053571 DLKUZXYMVFJUQS-MRVPVSSYSA-N 285.321 0.715 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)N[C@H](C)Cn2cccn2)C1 42367691 IREUTHBEYFQOJW-DGCLKSJQSA-N 278.356 0.646 0 40 CCAB COc1cccc(CCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 40476585 FNWRWYVLAUFTGZ-LBPRGKRZSA-N 297.376 0.931 0 40 CCAB CCOC(=O)NCCC(=O)NCCCn1cccn1 31367486 YABFCUQORKLBHQ-UHFFFAOYSA-N 268.317 0.526 0 40 CCAB CC(C)OC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101262847 RPEJTYOCSHRQLA-QSFUFRPTSA-N 263.293 0.745 0 40 CCAB O=C(Nc1nc[nH]n1)[C@H]1CC(=O)N(Cc2ccccc2)C1 20735250 JWQIOKKYUMBTCR-NSHDSACASA-N 285.307 0.792 0 40 CCAB CCOc1ccc(Cc2c(O)[nH]c(=O)n(C)c2=O)cc1 101871340 GCYZQGWRFISFKW-UHFFFAOYSA-N 276.292 0.769 0 40 CCAB CCC(CC)NC(=O)CSc1nnc(N)n1C 32810059 DFJQJRUNLPUSOM-UHFFFAOYSA-N 257.363 0.794 0 40 CCAB O=C(NCCCn1cncn1)[C@H]1CC(=O)N(CC2CC2)C1 41863191 DKTIQJDXRHYMTP-LBPRGKRZSA-N 291.355 0.043 0 40 CCAB CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccccc1 1391717 GLUJVSWYRAWRLQ-GFCCVEGCSA-N 290.319 0.580 0 40 CCAB CCn1nc(C)c(C(=O)Nc2cnn(C)c2C(N)=O)c1C 2782265 OIPVIESIZMTYEP-UHFFFAOYSA-N 290.327 0.605 0 40 CCAB C[C@H]1COCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 26846080 MOFYKYKXCNONOD-JTQLQIEISA-N 299.348 0.867 0 40 CCAB Cc1ccc(CNC(=O)CCn2[nH]c(=O)ccc2=O)cc1 7327660 UURYHRGSCIPUPE-UHFFFAOYSA-N 287.319 0.552 0 40 CCAB NC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(F)(F)F 3448191 KVXCQJMYQZDULC-VIFPVBQESA-N 289.257 0.945 0 40 CCAB Cc1cc(=O)n(CC(=O)N2CCc3ccccc32)c(=O)[nH]1 3491425 HVMRNPBCLBRRCM-UHFFFAOYSA-N 285.303 0.434 0 40 CCAB COCCNC(=O)Cn1cc(C(F)(F)F)ccc1=O 7780499 ZVNQGVZEYQRUAE-UHFFFAOYSA-N 278.230 0.630 0 40 CCAB O=C(NCCNC(=O)c1cnccn1)c1cccnc1 7871449 KTESYCWXRFAPCJ-UHFFFAOYSA-N 271.280 0.031 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)NCc2cccnc2)C1 65458110 XZWZXLVTNIGHER-ZDUSSCGKSA-N 276.340 0.892 0 40 CCAB CC(=O)Nc1cccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c1 4623836 GBVBKVXKTRWFOS-VXGBXAGGSA-N 284.337 0.215 0 40 CCAB CN(C)C(=O)[C@H](c1ccccc1)N1CCN(CCO)CC1 66560115 LQZMXRDXDYSCDZ-HNNXBMFYSA-N 291.395 0.426 0 40 CCAB COCC(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 14932595 RMLPBGCGCWZASQ-UHFFFAOYSA-N 261.281 0.528 0 40 CCAB O=C(Cn1cccn1)N1N=CC[C@@]1(O)C(F)(F)F 6829992 HVEJEYWPMFFJEP-MRVPVSSYSA-N 262.191 0.352 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21 5899648 VUTKTGIGOGGBFG-LLVKDONJSA-N 281.337 0.516 0 40 CCAB COc1ccnc(N2CCO[C@@H](CN(C)C)C2)n1 69665704 UCJQTBIIFXLNHM-JTQLQIEISA-N 252.318 0.252 0 40 CCAB NC(=O)C1CCN(C(=O)NCCNc2ccccn2)CC1 89883900 CKVXJNGZZUZJSK-UHFFFAOYSA-N 291.355 0.400 0 40 CCAB Cn1cncc1CCNC(=O)c1ncn(-c2ccccc2)n1 96012647 YBSFGNGWQUWIPW-UHFFFAOYSA-N 296.334 0.973 0 40 CCAB CCNC(=O)CN1C(=O)C[C@@]2(CCc3ccccc32)C1=O 96004443 YJJDOOJBHOOLFS-MRXNPFEDSA-N 286.331 0.766 0 40 CCAB O=C(C1CCC1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 78788301 QUTRSVQTNBCZOS-OLZOCXBDSA-N 252.358 0.844 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1C(=O)[C@]1(C)CCCO1 95449505 XIKMUTDQHATEPE-GWCFXTLKSA-N 254.330 0.635 0 40 CCAB O=C(C[C@H](C(=O)O)N1CCNCC1)Nc1cccc(F)c1 22592997 TXYGTYBQBXNEGR-GFCCVEGCSA-N 295.314 0.513 0 40 CCAB CNC(=O)[C@@H]1CCCN(C(=O)N[C@@H](C)c2cnn(C)c2)C1 74475885 HBSXIMHXRCWVOK-WDEREUQCSA-N 293.371 0.649 0 40 CCAB CCCC(=O)Nc1ccn(CCS(C)(=O)=O)n1 78210607 MDHRAZZCRQWCGD-UHFFFAOYSA-N 259.331 0.666 0 40 CCAB Cc1cccc(C(=O)NCCCN(C)S(C)(=O)=O)n1 40516474 YITYMMQDTPWSMK-UHFFFAOYSA-N 285.369 0.401 0 40 CCAB CC(=O)N1CCC[C@H](Cc2ccc(C(=O)O)nn2)C1 72344037 DACNKYVMFRHGPG-SNVBAGLBSA-N 263.297 0.976 0 40 CCAB Cc1ccccc1OCC(=O)N1C[C@H]2C[C@@H]1C(=O)O2 75162320 KGZARMMZBDDYTI-GHMZBOCLSA-N 261.277 0.900 0 40 CCAB CCOc1ccc(N2C[C@@H](C(N)=O)CC2=O)c(N)c1 70461196 VVRLXBQEHLDLQK-QMMMGPOBSA-N 263.297 0.506 0 40 CCAB CCOC[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218017044 XWFDPLGRPJXWEH-AGIUHOORSA-N 269.366 0.931 0 40 CCAB Cc1nn(C)c(C)c1CCNC(=O)C(=O)Nc1ccn[nH]1 49545544 MMXHQMLFLOOHEH-UHFFFAOYSA-N 290.327 0.057 0 40 CCAB COC(=O)N1CC(NC(=O)CCCn2cccc2)C1 225494306 HRPOHZTZTFVBJS-UHFFFAOYSA-N 265.313 0.835 0 40 CCAB CN1CCc2nc[nH]c(=NCCc3nccs3)c2C1 329260894 ARGXYDXQSDICTD-UHFFFAOYSA-N 275.381 0.998 0 40 CCAB COc1ncccc1C(=O)N1CCO[C@@H](C(=O)O)C1 49871575 LBBPYKHXWIBKHT-SECBINFHSA-N 266.253 0.016 0 40 CCAB NC(=O)CSc1nc2ccc(C(=O)O)cc2[nH]1 40166110 SAZWGVZOSZMJPM-UHFFFAOYSA-N 251.267 0.839 0 40 CCAB NCCN(Cc1ccccc1)S(=O)(=O)C1CC1 80935282 NMVVSTQCMMDVHL-UHFFFAOYSA-N 254.355 0.940 0 40 CCAB O=C(O)Cn1ccn2nc(-c3cccnc3)cc2c1=O 96516354 NEMRWBZLOIDJKO-UHFFFAOYSA-N 270.248 0.643 0 40 CCAB CC(C)N1CCc2[nH]nc(C(=O)N3CCOCC3)c2C1 96187400 NOYPXDOQGSWLRI-UHFFFAOYSA-N 278.356 0.649 0 40 CCAB Cn1nccc1C(O)(c1ccnn1C)c1ccnn1C 96675771 ZFNQPPMXZGCPET-UHFFFAOYSA-N 272.312 0.171 0 40 CCAB CN1C[C@H]2CN(S(=O)(=O)c3cccs3)[C@H]2C1 96250896 JDWCFISIINTPLO-IUCAKERBSA-N 258.368 0.683 0 40 CCAB CS(=O)(=O)N1CCC[C@]2(C[C@H](n3cnnc3)CO2)C1 96073848 SNWPKEJDJGYXBE-QWRGUYRKSA-N 286.357 0.034 0 40 CCAB O=C(c1cccnn1)N1CCOC[C@@H]1CCc1cnccn1 257246130 ISPHXYDPXFBZKP-ZDUSSCGKSA-N 299.334 0.740 0 40 CCAB CC(=O)N1CCN(Cc2ccccc2F)C[C@@H]1C(N)=O 257254216 KCFSJOYEHVCFDF-CYBMUJFWSA-N 279.315 0.344 0 40 CCAB O=C(NCC1(O)CCCC1)C(=O)NC1CCCC1 42382696 NBDJBEYTKNQQQI-UHFFFAOYSA-N 254.330 0.467 0 40 CCAB C=CC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1 48963741 ZSQRGYFQJVONJR-UHFFFAOYSA-N 274.320 0.961 0 40 CCAB C[C@H]1CN(C(=O)CN(C)c2cnccn2)CC(C)(C)O1 49181139 VBPNKXMUIQLKAQ-NSHDSACASA-N 278.356 0.939 0 40 CCAB CCc1nsc(N2CCN(CCC(=O)NC)CC2)n1 96441690 HZGMREAEUJIBPW-UHFFFAOYSA-N 283.401 0.359 0 40 CCAB O=S(=O)(NCc1nc(C2CCOCC2)no1)C1CC1 349644584 YICVZQXOKNCLNN-UHFFFAOYSA-N 287.341 0.545 0 40 CCAB CN1C[C@@H](C(=O)N2CC(O)C2)[C@@H]2COc3ccccc3[C@@H]21 1772595919 SKCJJOBFSPTPPY-IPYPFGDCSA-N 288.347 0.501 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1CCN1CCCCC1 5463758 LJINXJCMYWYMOG-RNJOBUHISA-N 276.336 0.411 0 40 CCAB O=C(NCCCO)c1c(O)c2ccccc2[nH]c1=O 5729686 GVUBGKYJFDZLTE-UHFFFAOYSA-N 262.265 0.346 0 40 CCAB O=C(NN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccco1 16989968 IPDBCWFPCXDSRP-IUCAKERBSA-N 260.249 0.876 0 40 CCAB CNC(=O)[C@H]1CN(Cc2cccnc2N(C)C)CCO1 19747335 QUKXBINQMJHTAQ-GFCCVEGCSA-N 278.356 0.094 0 40 CCAB Cn1cc(C(=O)NCc2cnn3c2CCCC3)nn1 225610577 CHHJPESDIXJQIO-UHFFFAOYSA-N 260.301 0.278 0 40 CCAB CCCn1ccnc1CN1[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H]1CO 643551899 PBNKMJBTRWAHEO-BEAPCOKYSA-N 297.399 0.216 0 40 CCAB Cc1cc(-c2noc(CNC(=O)[C@@H]3CCOC3)n2)no1 238846499 ILHPLRPYLABDAR-MRVPVSSYSA-N 278.268 0.686 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)C2CC2)cc1 6863263 HQFWGCFTBBASKM-UHFFFAOYSA-N 254.311 0.360 0 40 CCAB O=C1NC(=O)[C@@H]2CN(c3nc4ccc(F)cc4o3)C[C@@H]12 1888913457 LXLFVABYNVSSAL-HTQZYQBOSA-N 275.239 0.676 0 40 CCAB COCc1nc(=N[C@H]2CCN(C3CCOCC3)C2)s[nH]1 1889077991 ASJINOCBWHFJTM-JTQLQIEISA-N 298.412 0.772 0 40 CCAB c1cc(-n2cnnn2)ccc1OCc1nnnn1C1CC1 29374486 XTYUATIJFFBXDS-UHFFFAOYSA-N 284.283 0.563 0 40 CCAB C[C@H](C(N)=O)N1CCN(C(=O)C2CCCC2)CC1 29661916 HHJFFSZMDNUWSW-SNVBAGLBSA-N 253.346 0.195 0 40 CCAB Cc1ccnc2nc(C(=O)N3CCN[C@H](C)[C@@H]3C)nn12 262809808 QTQKAVCFPLLMPR-ZJUUUORDSA-N 274.328 0.255 0 40 CCAB Cc1ccc(=O)n(CC2CN(c3ncc(F)cn3)C2)n1 585603217 KJPPDSKAUNNYIH-UHFFFAOYSA-N 275.287 0.617 0 40 CCAB Cn1c(-c2ccccn2)nn(CC(=O)OC(C)(C)C)c1=O 206639725 GHSWGQVUNQRCAE-UHFFFAOYSA-N 290.323 0.986 0 40 CCAB O=C(O)[C@@H](NC(=O)[C@H]1COCCO1)c1ccccc1 37452473 CFDUXSWCWJMAPZ-MNOVXSKESA-N 265.265 0.344 0 40 CCAB CCOC(=O)CON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 404843 TYVSSPFEEBZLAP-CBZSFBHOSA-N 265.265 0.288 0 40 CCAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)C(=O)O 40385841 BERLZWDEYZLFET-GUBZILKMSA-N 285.344 0.393 0 40 CCAB O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1 2384941 OIDKVWTWGDWMHY-NEPJUHHUSA-N 278.308 0.256 0 40 CCAB endogenous,in-man Cc1ccccc1NC(=O)C[C@@H](NCCO)C(=O)O 2697477 HQHRJRFKFVXSCR-LLVKDONJSA-N 266.297 0.359 0 40 CCAB COC(=O)C1=CC[C@H]2C[C@@H](C(=O)OC)N(C(C)=O)[C@H]2O1 3846730 RXOAEHJYRWQEFZ-QXEWZRGKSA-N 283.280 0.200 0 40 CCAB CCOC(=O)[C@]1(C(=O)O)NC(=O)C[C@@H]1c1ccccc1 227790 OODJXCRRZYIVQQ-YGRLFVJLSA-N 277.276 0.677 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)NCc1ccccc1 4497841 IQWIQEJCGYQZPL-CQSZACIVSA-N 289.379 0.903 0 40 CCAB COc1ccc(N2C[C@H](C(=O)NCCN)CC2=O)cc1 20738641 KPRBQHWEXMAAPD-SNVBAGLBSA-N 277.324 0.123 0 40 CCAB C[C@]12CC[C@@H]3[C@](N4CCOCC4)(CO[C@@]31C)C2=O 100983541 RHQKAXSYPKRZNG-AHLTXXRQSA-N 251.326 0.845 0 40 CCAB CS(=O)(=O)NCCNC(=O)NCCCc1ccccc1 29320915 PDCUSVSMRCEUKA-UHFFFAOYSA-N 299.396 0.468 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1ccccc1O 21961123 PVCOHHPYNDLMAX-CBAPKCEASA-N 251.238 0.052 0 40 CCAB CCn1nc(C)c2ncnc(N[C@H]3CCS(=O)(=O)C3)c21 57312530 JBFWGZWZMOPWII-VIFPVBQESA-N 295.368 0.754 0 40 CCAB O=C(NCCN1CCCCC1)c1ccc(=O)oc1 527156 AUCCSLDJMHOAAZ-UHFFFAOYSA-N 250.298 0.856 0 40 CCAB COCCN1CCO[C@H]2CCN(Cc3cnn(C)c3)C[C@@H]21 108532659 IDQXHPYMYTXQTF-GJZGRUSLSA-N 294.399 0.342 0 40 CCAB Cc1ccc(/C=c2\sc3nc(=O)cnn3c2=O)cc1 16739215 ABFJLGKMCRJESA-POHAHGRESA-N 271.301 0.367 0 40 CCAB C[C@H]1CO[C@H](C)CN1S(=O)(=O)c1cnn(C)c1 106074076 DVBFGDLNGHJJAR-DTWKUNHWSA-N 259.331 0.218 0 40 CCAB CON(C)C(=O)CCNC(=O)NCc1ccccc1 25714890 QGHKPFIFFQBKSU-UHFFFAOYSA-N 265.313 0.896 0 40 CCAB Clc1nc2c(nc1Cl)=C[C@H]1OCCO[C@@H]1C=2 3287165 JEDYDAWFTHDFHC-HTQZYQBOSA-N 259.092 0.142 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)[C@@H](C)n2cncn2)C1 44908851 DPOCRVIKOJLKNY-CHWSQXEVSA-N 295.387 0.312 0 40 CCAB CCCCN(CC(N)=O)CC(=O)NC1CCCC1 48048448 USKLOSBEDXJWSR-UHFFFAOYSA-N 255.362 0.633 0 40 CCAB O=C1CC[C@@H](C(=O)NCCc2cn3ccccc3n2)CN1 48112692 KQCZTYDSWBLVPS-LLVKDONJSA-N 286.335 0.519 0 40 CCAB CCCCOCCCNC(=O)CN1CCCNCC1 64875749 MPQSVWRUAAXNPJ-UHFFFAOYSA-N 271.405 0.605 0 40 CCAB O=C(OCC(=O)N1CCCC1=O)c1ccc2c(c1)OCO2 3434334 JGXMTKBPFJAAIZ-UHFFFAOYSA-N 291.259 0.721 0 40 CCAB C[C@H](O)CN1CCN(C(=O)CCCc2ccccn2)CC1 70040059 ZAKRVBMXQXYIEC-AWEZNQCLSA-N 291.395 0.929 0 40 CCAB Cn1c(O)c([C@@H]2OC(=O)c3ccccc32)c(=O)n(C)c1=O 5071598 QFEOCMKZWLINDE-SNVBAGLBSA-N 288.259 0.049 0 40 CCAB CC(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 13858233 RDANQUUASNZTAS-UHFFFAOYSA-N 288.350 0.552 0 40 CCAB CCN1CC[C@H](CNC(=O)N[C@@H](C)c2nncn2C)C1 65415722 CBHSSNQDAAMVBS-WDEREUQCSA-N 280.376 0.517 0 40 CCAB Cc1nc2n(n1)C[C@@H](NCCC(=O)N1CCCCC1)CC2 69705954 UDWVABUSBPPGHT-ZDUSSCGKSA-N 291.399 0.894 0 40 CCAB CCOCCN1CCN(CCS(C)(=O)=O)C[C@H]1CC 69701346 XWKNRXILHDLIBU-CYBMUJFWSA-N 292.445 0.464 0 40 CCAB CNC(=O)N1CCN(C(=O)C[C@@H]2C=CCC2)CC1 80371758 YGOJRZCZMWGXTH-LLVKDONJSA-N 251.330 0.826 0 40 CCAB Cc1nnc(SCc2noc3c2CCCC3)n(N)c1=O 89499459 QRLLTJLROMVLTJ-UHFFFAOYSA-N 293.352 0.820 0 40 CCAB Cc1nnc(SCC(=O)Nc2nc[nH]n2)s1 19849950 AAZAPUMYRCHINZ-UHFFFAOYSA-N 256.316 0.695 0 40 CCAB COCCN1c2ccccc2N(CCOC)S1(=O)=O 71875308 PQIXJGGBWWZCOS-UHFFFAOYSA-N 286.353 0.851 0 40 CCAB O=C(/C=C/c1ccccc1)N[C@@H]1CCC(=O)NC1=O 89752564 GFRCISPGHPMKRC-LXSSAFMLSA-N 258.277 0.621 0 40 CCAB COC(=O)[C@@H](NC(=O)Cn1ccc2ccccc21)[C@@H](C)O 97162840 UJDHDJSNMDMOAW-YGRLFVJLSA-N 290.319 0.680 0 40 CCAB CCn1cc(S(N)(=O)=O)c(Br)n1 408715588 BXLBRFMEEYCBGQ-UHFFFAOYSA-N 254.109 0.313 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCN(Cc2cc(=O)c(O)co2)CC1 75771371 DHYBPVWTKOVHIC-ZYHUDNBSSA-N 292.335 0.646 0 40 CCAB COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)nn1 409375790 PIHPLAVASCOGDH-LDDIKCJXSA-N 289.291 0.947 0 40 CCAB COc1ccc(NC(=O)CC[C@@H]2NC(=O)NC2=O)cn1 97637603 KLKGAYYUSRBFBR-QMMMGPOBSA-N 278.268 0.017 0 40 CCAB CCOCCCC(=O)N1CCN2C(=O)CC[C@@H]2C1 95451985 IFQYCOCYKVYNMW-LLVKDONJSA-N 254.330 0.636 0 40 CCAB C[C@@H]([C@@H](C)NCCCS(N)(=O)=O)n1cccn1 78789649 BLKGFFWQBGQNPE-ZJUUUORDSA-N 260.363 0.101 0 40 CCAB Cc1cccc(C(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)n1 98010384 AGKXDRJEAONZNG-CYBMUJFWSA-N 299.334 0.659 0 40 CCAB Cn1cc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c2ccccc21 95940373 JMVDMVRCTWINEK-UHFFFAOYSA-N 299.334 0.952 0 40 CCAB Cn1cc(NC(=O)N(CCO)CC2CC2)ccc1=O 95955750 KKFSRHNERDEHLD-UHFFFAOYSA-N 265.313 0.622 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CN)CN)cc1 218248486 VKAOSVPKJPLVCJ-VXGBXAGGSA-N 268.382 0.409 0 40 CCAB CN1CCO[C@@](C)(C(=O)NCCCn2cccn2)C1 72378289 QXGCAOHCDKLFEY-CYBMUJFWSA-N 266.345 0.110 0 40 CCAB CN(C)S(=O)(=O)c1cncc(Br)c1O 72210839 JFLOSMPKAFYNCV-UHFFFAOYSA-N 281.131 0.800 0 40 CCAB Cn1cnc(S(=O)(=O)NCc2ccsc2)c1 69111765 QHGBKEPEEVYZSM-UHFFFAOYSA-N 257.340 0.960 0 40 CCAB NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)Cn1cccn1 72388650 HWUAYQZWHJRMPZ-JTQLQIEISA-N 288.311 0.069 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H](CNC(=O)CN)C1 79390183 YSZXOFOAHLRVLD-VIFPVBQESA-N 257.334 0.318 0 40 CCAB O=C(O)C[C@@H]1CSc2nc3c(c(=O)n21)CCC3 31772025 AVKVWTXAKRLXLY-ZCFIWIBFSA-N 252.295 0.854 0 40 CCAB NC(=O)CN1CCO[C@H](COc2cccc(Cl)c2)C1 217484685 IFVDWOQTUSTBOT-LBPRGKRZSA-N 284.743 0.905 0 40 CCAB O=C1CCC[C@H]2N=C(CN3CCNCC3)S[C@@H]12 36644198 MIFLNDNORWSCHY-BXKDBHETSA-N 253.371 0.527 0 40 CCAB CC(=O)N1CCC[C@@H]1c1nccnc1NCCO 72386579 ZNAPVKCKDCAOEY-SNVBAGLBSA-N 250.302 0.564 0 40 CCAB C[C@@H]1CCc2[nH]c(=O)c(C(=O)N3CCOCC3)cc2C1 49551326 GMJHIVDBUIQEPR-SNVBAGLBSA-N 276.336 0.972 0 40 CCAB Cn1c(CN2CCN3C(=O)NC[C@H]3C2)nc2ccccc21 85436148 CTAPKFCQIFWNBH-NSHDSACASA-N 285.351 0.783 0 40 CCAB biogenic,in-vitro Cc1nccn1C[C@@H]1CCCN1c1ccc(C(N)=O)nn1 225596937 MYZYMGHQPPTHBN-NSHDSACASA-N 286.339 0.749 0 40 CCAB COCCN1C(=O)CCC12CCN(C(=O)N(C)C)CC2 96228052 LNGGIBQQDGRWGI-UHFFFAOYSA-N 283.372 0.771 0 40 CCAB CCOCCC(=O)NC[C@H](O)CN1CCC(C)CC1 96407868 APVQWSKUSAQGBJ-ZDUSSCGKSA-N 272.389 0.622 0 40 CCAB Cc1cccc(NC(=O)CNC(=O)c2ccnn2C)n1 96192309 ZYTBQESQAXFTQW-UHFFFAOYSA-N 273.296 0.492 0 40 CCAB CC(C)NC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N(C)C)C1 96252845 QJDUXZVUYHRGPT-OUAUKWLOSA-N 269.345 0.282 0 40 CCAB COc1cccc(C2=NC(=O)C3(CCNCC3)N2)c1 95483731 KZFWWSOHQTWCIU-UHFFFAOYSA-N 259.309 0.694 0 40 CCAB Cc1ccccc1[C@]1(CS(C)(=O)=O)OC[C@@H](CO)O1 96531714 WTRXWIVCWBDOAE-DGCLKSJQSA-N 286.349 0.600 0 40 CCAB CN(C)c1cc(NC(=O)N[C@H]2CCCNC2)ncn1 333318989 MSILAFPRPNISAD-VIFPVBQESA-N 264.333 0.416 0 40 CCAB COCCCNC(=O)c1c(C)oc(C)c1S(N)(=O)=O 40553280 LEZCQOSHJAHQGF-UHFFFAOYSA-N 290.341 0.310 0 40 CCAB CN(C)[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 604382128 GLRDXVXELXJJMD-KBUPBQIOSA-N 291.395 0.816 0 40 CCAB biogenic,in-vitro CCc1nnsc1C(=O)N1CCOC[C@H]1C(=O)O 88374064 RGMKCKYHRITNSD-ZETCQYMHSA-N 271.298 0.026 0 40 CCAB CO[C@@]1(C(=O)N2CC(n3ccnc3)C2)CCSC1 896359049 ZVGNPNCCRFBLOD-LBPRGKRZSA-N 267.354 0.789 0 40 CCAB COc1cc(OC)nc(N2CCC(C(N)=O)CC2)n1 269498189 KRBSGJGZOKQBQN-UHFFFAOYSA-N 266.301 0.196 0 40 CCAB CNC(=O)[C@@H]1CCC(=O)N1CN(C(C)=O)c1ccccc1 5602025 FHXMPJHPBMAALP-ZDUSSCGKSA-N 289.335 0.734 0 40 CCAB O=C(CSc1nc2ccccc2[nH]c1=O)NCCCO 16545191 QRNUAYWUNIDWIH-UHFFFAOYSA-N 293.348 0.514 0 40 CCAB C[C@H]1CCCN(C(=O)C2=CCN(S(C)(=O)=O)C2)C1 19496443 FJFWZIVJCKAQMX-JTQLQIEISA-N 272.370 0.447 0 40 CCAB Cn1nc(C(=O)Nc2ccc(C(N)=O)cc2)ccc1=O 7769876 NCIQAQSHAVBIJA-UHFFFAOYSA-N 272.264 0.132 0 40 CCAB CCN=c1ccnc(N2CCN(c3ccnc(C)n3)CC2)[nH]1 1889085244 NXHWXCTVIBIYCH-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB Cc1cc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)on1 2037984609 HAHVQPSIWJWVDY-QWRGUYRKSA-N 293.323 0.302 0 40 CCAB Cc1nc(CN2C[C@@H]3OCCN(C)[C@@H]3C2)cs1 96248674 NXFBBUHPJYJERQ-NEPJUHHUSA-N 253.371 0.966 0 40 CCAB CCN1C(=O)C[C@@H]2[C@H]1CCN2S(=O)(=O)C1CC1 2055756366 JLQDGDGLKHSBMB-NXEZZACHSA-N 258.343 0.174 0 40 CCAB Cn1cc(CNc2ccc(F)cc2)c(=O)n(C)c1=O 20090457 WXHSMELPJDGRNH-UHFFFAOYSA-N 263.272 0.835 0 40 CCAB Cc1ccc(CN2C(=O)CS(=O)CC2=O)cc1 1391656 QLMPUCZEPZEPST-UHFFFAOYSA-N 251.307 0.613 0 40 CCAB NNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 1047779 GKYGHQWTQOLTJL-UHFFFAOYSA-N 256.205 0.737 0 40 CCAB CC(C)[C@@H]1CN(C)CCN1c1ccc2nnnn2n1 78022650 FSDXSEKLZPEFSM-JTQLQIEISA-N 261.333 0.296 0 40 CCAB C[C@H](O)CN1CCN(Cc2nnc(C3CC3)o2)C[C@@H]1C 106868167 LIJLLENRCHPPQX-QWRGUYRKSA-N 280.372 0.834 0 40 CCAB C[C@@H](C(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1)n1cncn1 107057415 ZXUIXPJVJKFOLF-AGIUHOORSA-N 293.371 0.018 0 40 CCAB CN(C)C1(CNS(=O)(=O)c2cnn(C)c2)CCCC1 19716031 PDDXVZLLRRBXDP-UHFFFAOYSA-N 286.401 0.573 0 40 CCAB Cn1cc(S(=O)(=O)NC(C2CC2)C2CC2)cc1C(N)=O 44771728 AZNSGQSQRDYUMU-UHFFFAOYSA-N 297.380 0.591 0 40 CCAB Nc1nc(N)nc(COC(=O)C2CCCCC2)n1 8291708 KNANSAZDDGOLBB-UHFFFAOYSA-N 251.290 0.660 0 40 CCAB COC(=O)/C=C\C(=O)N[C@H](O)C(Cl)(Cl)Cl 104323296 DPHHDAOPRCIKPL-VROIDLATSA-N 276.503 0.520 0 40 CCAB CC(C)[C@@H](CNC(=O)N[C@H](C)c1nncn1C)N(C)C 89791355 FLHFVFGLLOSFSC-GHMZBOCLSA-N 282.392 0.762 0 40 CCAB O=C1CCC(C(=O)N2CCN(Cc3ccco3)CC2)=NN1 37497077 IDMYNLXCQJDVNX-UHFFFAOYSA-N 290.323 0.190 0 40 CCAB C[C@]12C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)[C@H]1[C@H]1CC[C@H]2C1 104018740 IMQHUQOKEOPGQU-CDMIMJJDSA-N 290.319 0.213 0 40 CCAB C[C@H](NS(N)(=O)=O)c1ccc(-n2ccnc2)cc1 89904948 AOGZJMQWOHLKAY-VIFPVBQESA-N 266.326 0.726 0 40 CCAB CN1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1 13630006 ILMSXNSOFDLMLH-UHFFFAOYSA-N 286.335 0.240 0 40 CCAB CN1CCN(c2ccc3nc(C(=O)O)cn3n2)CC1 19872824 WNMOOFLKENOVNT-UHFFFAOYSA-N 261.285 0.179 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CCCO2)CCN1C(=O)[C@@H]1CCCO1 6266162 UEBBWVYZXXJFEZ-AGIUHOORSA-N 296.367 0.404 0 40 CCAB CCNC(=S)NN1C(=O)NC2(CCC(C)CC2)C1=O 6881038 VFFMHSUEWGVZIV-UHFFFAOYSA-N 284.385 0.886 0 40 CCAB CO[C@]1(C)C[C@@H](NS(=O)(=O)N(C)C)C1(C)C 74975484 MILIHSNZGOAXCP-PSASIEDQSA-N 250.364 0.586 0 40 CCAB Cc1ccc(C)c(OCC(=O)N2CCOC[C@H]2C(=O)O)c1 88375832 MXPIUTLGTLVHKE-LBPRGKRZSA-N 293.319 0.994 0 40 CCAB CNC(=O)Cn1cc(N[C@H]2CS[C@H](C)C2)cn1 94472934 QKICFQYVCKXSQJ-RKDXNWHRSA-N 254.359 0.935 0 40 CCAB Cc1cnn(C[C@@H](C)N[C@H](C)C(=O)N2CCOCC2)c1 69560796 DCVYTXFZWYCKOV-CHWSQXEVSA-N 280.372 0.417 0 40 CCAB CC(C)c1nc2c(n1C)CCN(CCS(C)(=O)=O)C2 69513808 GKSOYNNIDBNBEE-UHFFFAOYSA-N 285.413 0.946 0 40 CCAB O=C(Cc1cc(O)n2ncnc2n1)NCc1ccccc1 9134171 STHMZNSERCVAFR-UHFFFAOYSA-N 283.291 0.689 0 40 CCAB O=C(O)[C@]1(CO)C[C@H]1S(=O)(=O)c1ccccc1 217979795 ADTUOYSJKFQVGN-KOLCDFICSA-N 256.279 0.296 0 40 CCAB O=C(O)c1ccc2c(c1)nc1n2CC[S@](=O)C1 217722619 JIRZGLGYGDSQAK-KRWDZBQOSA-N 250.279 0.997 0 40 CCAB CNC(=O)c1nc(CC(=O)Nc2ccc(F)cc2F)no1 36356963 BYRWBBZOKUBXSL-UHFFFAOYSA-N 296.233 0.889 0 40 CCAB COc1ccccc1CNC(=O)[C@H]1CSCCC(=O)N1 75171134 NPKWRHZZIHYAMF-LLVKDONJSA-N 294.376 0.933 0 40 CCAB CCOC(=O)c1cnc2c(C(N)=O)c(SC)nn2c1N 38602526 DKYSUWKIRGVFLO-UHFFFAOYSA-N 295.324 0.309 0 40 CCAB CSc1ncc(CN[C@H](C)P(=O)(O)O)cn1 218773428 WBLPSIZLZRXHNY-LURJTMIESA-N 263.259 0.812 0 40 CCAB CCS(=O)(=O)N1CC(c2nc(-c3ncccn3)no2)C1 49482722 SCIIESQJVUUUFY-UHFFFAOYSA-N 295.324 0.276 0 40 CCAB CCNC(=O)Cc1ccc(N(C)S(C)(=O)=O)cc1 225976015 LWCUSGKFDKFMRO-UHFFFAOYSA-N 270.354 0.761 0 40 CCAB Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)N1CCOCC1)O2 40778854 LXBIDUALFGZMKB-OAHLLOKOSA-N 290.319 0.943 0 40 CCAB CCn1cccc1-c1noc(CNC(=O)c2ncn[nH]2)n1 225769118 NZPGPZGOELMYPB-UHFFFAOYSA-N 287.283 0.606 0 40 CCAB CN1CCN(C(=O)[C@@H]2CC[C@H](C(=O)O)S2)CC1 225764963 OJGOMRLLRCFQEF-DTWKUNHWSA-N 258.343 0.109 0 40 CCAB CN(C)[C@H]1CCN(C(=O)c2cccn2C)[C@H](C(=O)O)C1 96068945 IRICEMHQXNCVOQ-JQWIXIFHSA-N 279.340 0.645 0 40 CCAB CC1(C)O[C@H]2CN(Cc3ccccc3)[C@H]([C@H](O)CO)[C@H]2O1 95931886 OAAIPVBJEDNNJH-BARDWOONSA-N 293.363 0.744 0 40 CCAB CN1Cc2cncn2[C@@H](C(=O)NCc2ccco2)C1 248131432 NFKWLRCVDCCETP-GFCCVEGCSA-N 260.297 0.779 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2ccco2)CC1 69876615 OSAMKZAWNWFYNJ-NSHDSACASA-N 252.314 0.808 0 40 CCAB CN(C)[C@@H]1CN(C(=O)/C=C/c2cccs2)C[C@H]1O 257228133 FSLMUASQZOFDTR-IEVRTODYSA-N 266.366 0.895 0 40 CCAB CCS(=O)(=O)N1CCO[C@H](c2cccc(N(C)C)n2)C1 257261751 LIRBMQIUDAPSIZ-LBPRGKRZSA-N 299.396 0.871 0 40 CCAB O=C(c1ccnnc1)N1CCC[C@H](c2ccnc(O)n2)C1 257249174 JHDBPTUGUNKQIN-NSHDSACASA-N 285.307 0.992 0 40 CCAB O=C(CCc1cccnc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257239650 HQGBVFNUMVZXAL-HUUCEWRRSA-N 289.379 0.682 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2S(=O)(=O)c2cn[nH]c2)n1 257259094 KWUKBUNJLQXNBL-SNVBAGLBSA-N 297.340 0.203 0 40 CCAB Cn1nc(C(=O)N[C@@H]2CCN(c3ccccn3)C2)ccc1=O 152866307 BVAYZFHKARONPG-LLVKDONJSA-N 299.334 0.184 0 40 CCAB O=C(CNC(=O)C1CCCC1)Nc1nncs1 30568308 VAMXIYMAALDSGZ-UHFFFAOYSA-N 254.315 0.783 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)NCC(=O)N2 43827749 IOZYREZEVMLRIZ-UHFFFAOYSA-N 255.318 0.433 0 40 CCAB in-vitro O=C(C[C@@H]1CCCO1)NCc1cccnc1-n1cncn1 44943248 UNAPQNRTGJRLOY-LBPRGKRZSA-N 287.323 0.848 0 40 CCAB COCCNC(=O)N1CC[C@H](Oc2ccncn2)C1 575604887 CVSGEEOFJBOTJI-JTQLQIEISA-N 266.301 0.286 0 40 CCAB CCOC(=O)C1=NN[C@H](C(=O)O)[C@H]1c1ccccc1 5004954 PQENGSJJJJZTBF-ZJUUUORDSA-N 262.265 0.746 0 40 CCAB CCN1CCN(C[C@H](O)COC2CCCC2)CC1 22917967 KKXMVFDQPHMAIG-ZDUSSCGKSA-N 256.390 0.944 0 40 CCAB CCNC(=O)NC(=O)CSc1nnc2ccccn12 6497141 VWGACVAMGGKHGN-UHFFFAOYSA-N 279.325 0.667 0 40 CCAB C[C@H](C(=O)N1CCCc2ccccc21)N1CCNC(=O)C1 15544557 OFVPMFFWRUCXTA-GFCCVEGCSA-N 287.363 0.786 0 40 CCAB NC(=O)c1cc(OC2CN([C@H]3CCSC3)C2)ccn1 1889064709 OXWAJLREGHCXMQ-VIFPVBQESA-N 279.365 0.749 0 40 CCAB C[C@@H](C(=O)O)N1CCN(C(=O)c2cccs2)CC1 20180647 HCAHWMCXCMEDHO-VIFPVBQESA-N 268.338 0.979 0 40 CCAB Cn1cnc(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@H]3C2)c1 2056224804 WLFLDCDGLUKKFQ-KBPBESRZSA-N 290.367 0.355 0 40 CCAB CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)[C@@H]1[C@H]2COC[C@H]21 1565546836 ASWSQBRQHDJDQL-VGDATSSVSA-N 264.325 0.101 0 40 CCAB O=C1CC[C@@]2(CCCN(C(=O)C3CC(O)C3)CC2)N1 1565548164 YVTNSRZARQPLPE-QIMFLAQGSA-N 266.341 0.419 0 40 CCAB O=C(O)/C=C\C(=O)Nc1ccc(O)c(C(=O)O)c1 4900356 RYQRLALRSDOCPC-ARJAWSKDSA-N 251.194 0.670 0 40 CCAB CN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cn1 37435279 XSHFHTYTYLKXNL-JTQLQIEISA-N 263.297 0.837 0 40 CCAB O=S(=O)(Nc1cccc2cccnc12)N1CCNCC1 20247452 WVTKRWFOGOJBBJ-UHFFFAOYSA-N 292.364 0.797 0 40 CCAB C[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCO1 42325234 KXXXXWSTXRLURV-GARJFASQSA-N 290.385 0.288 0 40 CCAB CS(=O)(=O)NCCCNC(=O)NC1CCCCCC1 45138701 YPINMRRCQFYUKH-UHFFFAOYSA-N 291.417 0.948 0 40 CCAB O=C(O)CCN[C@@H](Cc1ccc(O)cc1)C(=O)O 1666605 HBCGNMUCIARHNI-JTQLQIEISA-N 253.254 0.452 0 40 CCAB COC(=O)[C@@]12C=C[C@@H](C1)n1c(=O)n(-c3ccccc3)c(=O)n12 1669170 RUNSTSIGRXNREW-XHDPSFHLSA-N 299.286 0.184 0 40 CCAB COc1ncccc1C(=O)N1CCN(c2ncccn2)CC1 40494373 OIPHQGKKJATAOB-UHFFFAOYSA-N 299.334 0.843 0 40 CCAB OC1CCN(C[C@H](O)COc2ccccc2)CC1 40459079 NRULFSJWDKWYNO-ZDUSSCGKSA-N 251.326 0.883 0 40 CCAB O=C(C1CC1)N1CCC(Nc2ccc3nnnn3n2)CC1 40493235 YNRSVRNPLAKEQP-UHFFFAOYSA-N 287.327 0.332 0 40 CCAB C[C@@]1(CO)N[C@H](C(=O)O)C[C@H]2c3ccccc3N[C@H]21 3847513 VFBFHQPANIJOSR-ZKCLLBTKSA-N 262.309 0.762 0 40 CCAB Cc1csc(=O)n1CCC(=O)Nc1cnn(C)c1 40512508 VJLQABNXMLIQPI-UHFFFAOYSA-N 266.326 0.981 0 40 CCAB C[C@@H]1CN(C[C@H](O)c2cccc(Cl)c2)C[C@@H](C(N)=O)O1 89496834 QDBSRRYYZQYPOA-ICCXJUOJSA-N 298.770 0.948 0 40 CCAB CC(C)OCCCNC(=O)C(=O)NCc1ccco1 4838728 GUDSYAHWGNILJA-UHFFFAOYSA-N 268.313 0.827 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2CCCO2)CCN1C(=O)[C@H]1CCCO1 6268217 UEBBWVYZXXJFEZ-RWMBFGLXSA-N 296.367 0.404 0 40 CCAB C[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccn1 32768502 ZPIGXTWUSXNYQH-NXEZZACHSA-N 268.338 0.694 0 40 CCAB O=C(CNC(=O)C1CC1)NCc1ccc2c(c1)OCO2 32827814 VRRAUAKRAVZCFK-UHFFFAOYSA-N 276.292 0.558 0 40 CCAB CC(C)N1CCN(CC(=O)NC(=O)NC(C)(C)C)CC1 28973400 OUEDFLCSDRBSPC-UHFFFAOYSA-N 284.404 0.637 0 40 CCAB O=C(O)C[C@H](NCc1ccco1)C(=O)OC[C@H]1CCCO1 553842 LDYNNTCCQHKPHF-NEPJUHHUSA-N 297.307 0.935 0 40 CCAB COC(=O)C1(NC(=O)[C@H]2CCC(=O)N2)CCC(C)CC1 60397394 OIWMXXQURFSYCM-OPASDULOSA-N 282.340 0.503 0 40 CCAB Cn1ncc(Br)c1[C@H]1N[C@@H](C(=O)O)CS1 2784766 LTVOQAMEINQNNA-VDTYLAMSSA-N 292.158 0.971 0 40 CCAB C[C@@H]1COCCN1C(=O)NCCNc1ncccn1 47057705 RMEUVBVTTDTZFC-SNVBAGLBSA-N 265.317 0.319 0 40 CCAB CCCC(=O)N[C@@]1(C(F)(F)F)NC(=O)N(C)C1=O 12390193 BBLAGYJXHNJCEZ-MRVPVSSYSA-N 267.207 0.343 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 100746910 YOOFQLMTHFOERW-BBGACYKPSA-N 275.260 0.646 0 40 CCAB CCn1cnnc1CNC(=O)CCNC(=O)C1CCCC1 47200648 PNQANWNARQPEBK-UHFFFAOYSA-N 293.371 0.611 0 40 CCAB COCCN(Cc1cnn(C)c1)C(=O)[C@@H]1CCNC1 55060970 ZNOXJURERGWXFY-GFCCVEGCSA-N 266.345 0.005 0 40 CCAB COCCNC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 47614658 ZICQXTZLWGGVNW-NSHDSACASA-N 277.324 0.193 0 40 CCAB CC[C@@H](C)NC(=O)CN1CCN(C(=O)c2ccoc2)CC1 27467882 RLNFWZYHGOYZFC-GFCCVEGCSA-N 293.367 0.952 0 40 CCAB COCCNC(=O)NC(=O)CN1CCn2cccc2[C@H]1C 12866657 FKGJTBQPNMHKPX-LLVKDONJSA-N 294.355 0.337 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCO2)cc1 3419870 JVIMEYFMMUQJHF-NSHDSACASA-N 283.349 0.999 0 40 CCAB Cc1cnc(NC(=O)C2=NN(C)C(=O)CC2)s1 12911107 AXRHPPPOGVUXSP-UHFFFAOYSA-N 252.299 0.998 0 40 CCAB Cc1nc(/C=C/C(=O)Nc2ccn(CC(N)=O)n2)cs1 48821458 BXFLYYJEVYVPMU-NSCUHMNNSA-N 291.336 0.785 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)CCCn2cccc2)CC1 49470659 FECRBHDFURKZAN-UHFFFAOYSA-N 299.396 0.372 0 40 CCAB C[C@@H]1C[C@H](N2CCCC[C@@H]2Cn2cncn2)C(=O)O1 75131945 QBOLTWQRSNWQDA-UTUOFQBUSA-N 264.329 0.837 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)CCOCC(F)(F)F 69879333 BQSZXPNNHPUMKN-MRVPVSSYSA-N 282.262 0.692 0 40 CCAB CNC(=O)c1nn(-c2ccccc2OC)sc1=N 4468852 MOKBVGXLMHGOTJ-UHFFFAOYSA-N 264.310 0.781 0 40 CCAB CCNS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC)cc1 408598295 YVHXSNPIZWWXGN-VIFPVBQESA-N 286.353 0.498 0 40 CCAB Cn1c(=O)c2c(ncn2CCOC(C)(C)C)n(C)c1=O 67651922 XVCCRXPRYXHVKY-UHFFFAOYSA-N 280.328 0.249 0 40 CCAB CN(C)C(=O)N(C)[C@@H](C(N)=O)c1cccc(F)c1 96007660 YFGKOEFGEGSMHH-SNVBAGLBSA-N 253.277 0.966 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CC[S@@](=O)c1ccccc1 71897132 XOUFRXCUXVAEPA-RZZGRXHGSA-N 297.376 0.402 0 40 CCAB C[C@H]1COCCN1C(=O)NCc1nnc2ccccn12 89941372 JPQBSZCEMCOJJS-JTQLQIEISA-N 275.312 0.660 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)c2cccc3ccnn23)C1 72151256 CYAMDPQXLGCRBL-OAHLLOKOSA-N 288.351 0.473 0 40 CCAB Cc1cn2c(CN(C)CC(=O)NC(N)=O)c(C)nc2s1 97086160 DBICXZKCGBQLIZ-UHFFFAOYSA-N 295.368 0.639 0 40 CCAB NC(=O)NC(=O)[C@@H](c1ccccc1)N1CCn2ccnc2C1 97201432 FFSHJZDQTNSOFD-CYBMUJFWSA-N 299.334 0.635 0 40 CCAB O=C1NCCN(C(=O)[C@@H]2CCOC2)[C@@H]1c1ccccc1 98009314 YBANGHQLGOHEEC-CHWSQXEVSA-N 274.320 0.723 0 40 CCAB CS[C@@H](CO)[C@@H](C)NC(=O)NCC(F)(F)F 95960810 YAFMXAFHQDWFKF-RITPCOANSA-N 260.281 0.960 0 40 CCAB CN(C(=O)CN)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 79390812 UEAYOIYYAQLFEQ-JTQLQIEISA-N 271.361 0.803 0 40 CCAB O=C(NCCO)C1CCN(C(=O)Cc2ccccc2)CC1 409021698 UEEYLPNBOAUYAR-UHFFFAOYSA-N 290.363 0.576 0 40 CCAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(N)=O)O2 64988409 USNMFVAFLGTPDR-LLVKDONJSA-N 284.337 0.397 0 40 CCAB CC(=O)NCCC(=O)N[C@H]1CCc2nc(C)cn2C1 65466043 SAZSKFLJEYZZTK-NSHDSACASA-N 264.329 0.149 0 40 CCAB O[C@H]1COCCN(Cc2cccc3c2OCO3)C1 77266048 VGMXWZFDCJZTIW-LLVKDONJSA-N 251.282 0.608 0 40 CCAB biogenic,in-vitro CCC(=O)NCCn1nc(-c2ccccc2)n(C)c1=O 38533167 LFTREJMZOMGWQR-UHFFFAOYSA-N 274.324 0.775 0 40 CCAB CN1CCN(S(=O)(=O)c2cncc(Cl)c2O)CC1 72210791 FAXZEIXBRBMVLI-UHFFFAOYSA-N 291.760 0.377 0 40 CCAB CN(C)S(=O)(=O)N(CC(=O)O)c1ccccc1F 39315689 LGPDFGMHLLEXSD-UHFFFAOYSA-N 276.289 0.523 0 40 CCAB CCOC(=O)CNS(=O)(=O)c1c(C)cccc1F 184558728 GEASPUGVOLXOGU-UHFFFAOYSA-N 275.301 0.976 0 40 CCAB COc1cccc(C(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)c1 85468651 NBCDRFLWZWYOSD-NTZNESFSSA-N 265.309 0.557 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)c1cnn3cccnc13)C2 97198193 ONXPOYSUTVXLCD-NSHDSACASA-N 296.334 0.979 0 40 CCAB CC(=O)N1CC[C@]2(CC(C(=O)NCc3ccco3)=NO2)C1 96225888 CDMKDUKMRROYJB-AWEZNQCLSA-N 291.307 0.663 0 40 CCAB C[C@H](O)C[C@H]1COCCN1C(=O)NC1CC=CC1 97095141 CHMDKUFOSVAEOG-JQWIXIFHSA-N 254.330 0.886 0 40 CCAB Cc1cc(C(=O)NC[C@H](C)c2nnn[nH]2)nn1C(C)(C)C 97377522 NDIACZDLLNQIEO-QMMMGPOBSA-N 291.359 0.993 0 40 CCAB CN1CC(=O)N(c2ccccc2)C[C@@]12CCN(CCO)C2 96237704 SCSQSQIIMZOFPW-INIZCTEOSA-N 289.379 0.402 0 40 CCAB Cn1nccc1CCC(=O)NCC[C@@H]1CCCN1 97572209 VXUDHAHLOHJHQH-NSHDSACASA-N 250.346 0.611 0 40 CCAB COC(=O)[C@](C)(O)[C@@H]1C[C@H](OC(C)C)OCC1=O 101697024 XEXIPMYISVSJSK-UBHAPETDSA-N 260.286 0.267 0 40 CCAB in-vitro CC(=O)NCc1cncc([C@H]2CCCN2CC(=O)O)n1 257336772 YPYYJKQGLQWCGW-GFCCVEGCSA-N 278.312 0.334 0 40 CCAB CS(=O)(=O)N[C@@H]1CN(C2CCCCCC2)C[C@H]1O 257294881 QWCQLYSDOZDFHB-VXGBXAGGSA-N 276.402 0.304 0 40 CCAB CC(=O)NC(=O)[C@]1(CCCc2ccncn2)CCN1 257199591 AAASAMLRNJHXCS-ZDUSSCGKSA-N 262.313 0.194 0 40 CCAB O=C(CN1CCNC[C@H]1c1ccccc1)N1CCOCC1 257226740 FLYBBNBOBNHASJ-HNNXBMFYSA-N 289.379 0.492 0 40 CCAB Cc1ncccc1C(=O)N(C)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O 585280065 XQGAKOSVCRUOMV-UTUOFQBUSA-N 277.324 0.087 0 40 CCAB CN(C)CCCNC(=O)c1c(N)cnn1CC(F)F 685936396 VMVVXRGSDIFNRV-UHFFFAOYSA-N 275.303 0.412 0 40 CCAB O=S(=O)(NC[C@@H](O)c1ccc2c(c1)CCO2)C1CC1 85559343 UWVJFKMYDPOKAO-GFCCVEGCSA-N 283.349 0.737 0 40 CCAB O=C(CSC1CCCC1)N1CC(N2C(=O)CNC2=O)C1 240002264 PQOQSJLUVYAVME-UHFFFAOYSA-N 297.380 0.425 0 40 CCAB O=C(O)c1cc(S(=O)(=O)NCCCO)ccc1Cl 11804499 WFIVJCOVKADXMB-UHFFFAOYSA-N 293.728 0.699 0 40 CCAB Cc1cc(NC(=O)COC(=O)Cn2cccn2)no1 11116412 FHTZCCAJUKMARH-UHFFFAOYSA-N 264.241 0.361 0 40 CCAB C[C@H](NNC(=S)N1CCCC1)c1cccc[n+]1[O-] 16940331 ADJJVHOMXIPDMA-JTQLQIEISA-N 266.370 0.856 0 40 CCAB N#CNC1=NCN(Cc2ccc3c(c2)OCO3)CN1 19329652 WDIDWPNCTFWFDX-UHFFFAOYSA-N 259.269 0.162 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1ccc(C)cc1 4700109 DTJVLUBYZBWGQJ-LBPRGKRZSA-N 264.325 0.498 0 40 CCAB NC(=O)CSc1sc(=O)sc1SCC(N)=O 5368761 DCVMQNRQRQPENA-UHFFFAOYSA-N 296.420 0.325 0 40 CCAB C[C@@H]1CCCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 533260 HTGALOQGSDZBJO-SNVBAGLBSA-N 291.355 0.123 0 40 CCAB O=C(c1cccnc1O[C@@H]1CCSC1)N1CC(O)C1 252488931 JCAVTHATQJQJJZ-SNVBAGLBSA-N 280.349 0.783 0 40 CCAB O=C(C1CN(c2cc(-n3cccn3)ncn2)C1)N1CCCC1 575606226 TUPINTZEPWDDFI-UHFFFAOYSA-N 298.350 0.721 0 40 CCAB CCN(CC(=O)NC(C)(C)C)C(=O)C1=COCCO1 7814203 HTNSCTUZWLDKTI-UHFFFAOYSA-N 270.329 0.638 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NCCCO)cc1 19780822 WDMBFKUNSLWMTQ-UHFFFAOYSA-N 272.326 0.306 0 40 CCAB Cn1ccc(CN2C[C@H]3CCC[C@@]3(CO)C2)cc1=O 1888843667 QAYDEOVHAJTEJL-HIFRSBDPSA-N 262.353 0.980 0 40 CCAB CS(=O)(=O)NCCNC(=O)NCc1ccc(F)cc1 31034393 PNBZOYJFMLAUFT-UHFFFAOYSA-N 289.332 0.174 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1nccs1 35597094 FBHJVVCFQDEMPF-UHFFFAOYSA-N 280.309 0.399 0 40 CCAB O=C(C1CC(O)C1)N1C[C@H]2CCN(CC3CC3)C(=O)[C@@H]2C1 1565546814 DYTJAVSYPSZHAE-BLYZHGLHSA-N 292.379 0.474 0 40 CCAB COc1ccccc1OCC(=O)N1CCNC1=O 37037 JSKCYLUFNDBFKD-UHFFFAOYSA-N 250.254 0.626 0 40 CCAB C[C@H](O)CC1(c2ccccc2)C(=O)NC(=O)NC1=O 1563666 AVAMLOLQCXVPQH-QMMMGPOBSA-N 262.265 0.061 0 40 CCAB CC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O 585147662 PNFJRISIIGASGX-UHFFFAOYSA-N 295.364 0.856 0 40 CCAB COc1ccc2c(C)nc(NC3=NCC(=O)N3)nc2c1 19939854 FQCVODSWRJXDPL-UHFFFAOYSA-N 271.280 0.845 0 40 CCAB CCOC(=O)NCCC(=O)NO[C@@H]1CCCCO1 58420301 CVCDAAKMSGZLAL-SNVBAGLBSA-N 260.290 0.697 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(Cc3ccccc3)[C@H]2C1 2343879 BYAGIGIRJJKMRN-MNOVXSKESA-N 282.390 0.542 0 40 CCAB Cn1nnnc1SCC(=O)Nc1nccs1 1445521 RREJJHQDETWTJG-UHFFFAOYSA-N 256.316 0.397 0 40 CCAB Cc1nnc(NC(=O)CSc2nncn2C)s1 1060719 RHJMCQZQSYYZLI-UHFFFAOYSA-N 270.343 0.706 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C 1697993 KBYRFBWEIKLMLI-SECBINFHSA-N 286.328 0.675 0 40 CCAB CCCCn1nc(C(=O)N2CCOCC2)ccc1=O 40459406 DVHSMVWLNZIIDP-UHFFFAOYSA-N 265.313 0.516 0 40 CCAB O=C1CN(C(=O)c2cc3ccccc3[nH]c2=O)CCN1 40489480 XVSWWHVHRLHPTD-UHFFFAOYSA-N 271.276 0.100 0 40 CCAB CCCOC(=O)C[C@H](C)c1c(C)n(C)c(=O)n(C)c1=O 3844395 VJAMDXFLASLLKI-VIFPVBQESA-N 282.340 0.839 0 40 CCAB CC(=O)N1C[C@H]2C[C@]2(NS(=O)(=O)c2ccccc2)C1 101427351 PXHCISMGVCDSCJ-YPMHNXCESA-N 280.349 0.586 0 40 CCAB COCCCNC(=O)[C@@H]1Cc2ccccc2C(=O)O1 32675560 WYYFQKWPCFXDAR-LBPRGKRZSA-N 263.293 0.921 0 40 CCAB CCc1nnsc1C(=O)N[C@@H]1CCS(=O)(=O)C1 32784476 SCRMTFBKARSCPK-ZCFIWIBFSA-N 275.355 0.017 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCc1ccccc1OC 9994271 QYDOUKICJYQAGW-LLVKDONJSA-N 280.324 0.199 0 40 CCAB O=C(Cn1cccn1)N1N=CC[C@]1(O)C(F)(F)F 6829993 HVEJEYWPMFFJEP-QMMMGPOBSA-N 262.191 0.352 0 40 CCAB CN[C@@H]1CCCN(C(=O)c2cccc(C(N)=O)c2)C1 53202071 SVMWSNBYCGQEDE-GFCCVEGCSA-N 261.325 0.610 0 40 CCAB CC1CCC(NC(=O)COC(=O)c2nccnc2N)CC1 24301027 IMIGJFIDTQEPMR-UHFFFAOYSA-N 292.339 0.911 0 40 CCAB Cc1cc(N)n(S(=O)(=O)c2cn(C)nc2C)n1 12398285 WSQZFAURSZZYSC-UHFFFAOYSA-N 255.303 0.053 0 40 CCAB CCc1ccc(OCC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1 37449738 DURUOLSKSKPYCL-AAEUAGOBSA-N 293.319 0.674 0 40 CCAB O=C1CS(=O)(=O)CC(=O)N1Cc1ccc(Cl)cc1 1388255 SDHBMWLHUMMOGX-UHFFFAOYSA-N 287.724 0.624 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccccc1 1382848 YMHLGFTZWUVELT-QWRGUYRKSA-N 264.281 0.827 0 40 CCAB CC(C)NC(=O)CCN1CCN(C[C@H](C)O)[C@@H](C)C1 106868127 NMCOIWJBXNMENL-STQMWFEESA-N 271.405 0.288 0 40 CCAB O=C(N[C@]1(C(=O)O)CCSC1)c1ccc2[nH]nnc2c1 43509560 MGJDYJPXNMVUAO-GFCCVEGCSA-N 292.320 0.648 0 40 CCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NCC(F)(F)F 6904479 NUBRQIRKDNMSJC-UHFFFAOYSA-N 293.245 0.530 0 40 CCAB CC(=O)N[C@H](C(=O)c1ccccc1)N1CCOCC1 27023828 XCVDPJHIHJXEAW-AWEZNQCLSA-N 262.309 0.664 0 40 CCAB C[C@@H](Oc1ccc(S(C)(=O)=O)cc1)C(=O)N(C)C 57867907 IOISRDAXOZEKQH-SECBINFHSA-N 271.338 0.946 0 40 CCAB CCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1 2054191 NDIJGNIAWORYAR-UHFFFAOYSA-N 269.330 0.429 0 40 CCAB CC[C@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@H]3C1=O 4061954 KFBGPCSVPAMFAN-MZODFIPJSA-N 265.309 0.740 0 40 CCAB aggregator,biogenic O=C(NCCN1CCOCC1)Nc1ccccn1 65449116 TZHNUBGTXMSVHW-UHFFFAOYSA-N 250.302 0.535 0 40 CCAB CC(C)c1nnc2n1CCN(C(=O)[C@@H]1CCCO1)C2 69741172 ZHSDDLBNDZBDBO-JTQLQIEISA-N 264.329 0.923 0 40 CCAB Cc1nnc(O)nc1Nc1ccc(S(N)(=O)=O)cc1 9667989 ZWMUJKGJLJBKQW-UHFFFAOYSA-N 281.297 0.277 0 40 CCAB COCCNC(=O)c1ccc(N2CCC[C@H](O)C2)nc1 71937276 YIFSEKTWGSUACY-LBPRGKRZSA-N 279.340 0.419 0 40 CCAB CC(C)CO[C@@H]1CCN(CCS(N)(=O)=O)C1 89840279 UPFTZIPBPICXDZ-SNVBAGLBSA-N 250.364 0.022 0 40 CCAB Cc1nc(C)n([C@H]2CCCN(C(=O)CCNC(N)=O)C2)n1 72253263 UMETWTLSOSABBF-NSHDSACASA-N 294.359 0.117 0 40 CCAB CN(C)S(=O)(=O)N1CC[C@@H](Oc2cccnc2)C1 97015814 YOBRTJGWIOMALY-LLVKDONJSA-N 271.342 0.341 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NC[C@H]1CCOC1 89904391 YFICGKZHHHMRHA-WDEREUQCSA-N 252.318 0.607 0 40 CCAB O=S(=O)(NC1CC1)[C@@H]1CCN(c2ncccn2)C1 95973073 MTCYUDBEVGYGMC-SNVBAGLBSA-N 268.342 0.137 0 40 CCAB CCOC(=O)c1cnn(-c2nc(O)cc(CC)n2)c1N 26420851 RXNAPCWDGSHUGM-UHFFFAOYSA-N 277.284 0.689 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NC2CCCCCCC2)C1 37487421 PVTMPSBINJTCII-VXGBXAGGSA-N 261.387 0.847 0 40 CCAB C[C@H](N)C(=O)N1CC[C@H](CNC(=O)OC(C)(C)C)C1 79409464 LMXQUWGOYXMJNM-VHSXEESVSA-N 271.361 0.707 0 40 CCAB CNC(=O)c1ccc(NC(=O)c2nonc2C)cc1 72264870 LIQUKOMEEMIBGQ-UHFFFAOYSA-N 260.253 0.990 0 40 CCAB Cc1cncc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 72364008 QMLFMEWKPKFYPN-LLVKDONJSA-N 284.385 0.771 0 40 CCAB CC(=O)N1CC(c2nc(C)cc(N3CCOCC3)n2)C1 72386623 BYNZYPIRJBWOJK-UHFFFAOYSA-N 276.340 0.567 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3ccc(O)cc3)[C@H]2C1 40167032 PSUINRWRKASREM-ZJUUUORDSA-N 284.362 0.252 0 40 CCAB CCN(CC)CCCNC(=O)c1nn(C)cc1N 87863022 BTSFHERSROJFLB-UHFFFAOYSA-N 253.350 0.464 0 40 CCAB CCc1nc(NC(=O)NCc2nccn2C)nn1C 48435726 RTEZQHLBNQJJTA-UHFFFAOYSA-N 263.305 0.433 0 40 CCAB COC(=O)c1cc(CN)ccc1N1CCOCC1=O 228951755 QUDMFRHFIWPCSN-UHFFFAOYSA-N 264.281 0.295 0 40 CCAB CCN(C)c1ncnc2c1CCN(C(=O)COC)CC2 96058814 MWNCKBGYAOQBNW-UHFFFAOYSA-N 278.356 0.506 0 40 CCAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CCNCC1 96523433 FRHRHZCLFOSXNH-SECBINFHSA-N 271.361 0.768 0 40 CCAB CC1CCN(CCNS(=O)(=O)c2cnn(C)c2)CC1 46034431 SEUNGSDMMFAALY-UHFFFAOYSA-N 286.401 0.430 0 40 CCAB CCS(=O)(=O)N1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1 96107717 NNKMDJVFUVWRAG-OLZOCXBDSA-N 289.397 0.996 0 40 CCAB COc1ccc([C@@H](N)c2n[nH]c(Cn3cncn3)n2)cc1 95533689 QGCXKEDBPWPQEK-GFCCVEGCSA-N 285.311 0.501 0 40 CCAB NC(=O)[C@H]1CCCC[C@H]1NC(=O)COCC(F)(F)F 96453038 WWXVJNZSUGJBRA-JGVFFNPUSA-N 282.262 0.726 0 40 CCAB O=c1/c(=C/NCc2ccccc2)sc2ncnn12 256055830 VRZJOZPJJOCLTP-YFHOEESVSA-N 258.306 0.398 0 40 CCAB COc1cccc(N2CC[C@H](CN)S2(=O)=O)c1 260766206 JGKBVSSAFLVQQD-LLVKDONJSA-N 256.327 0.562 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 575405470 SRIOIFQMWGQMGN-OASPWFOLSA-N 288.351 0.701 0 40 CCAB COCCC(=O)N1Cc2ncn(C)c2C[C@@H]1COC 585094888 SDUQJSKASWTIBR-SNVBAGLBSA-N 267.329 0.356 0 40 CCAB CN(C)C(=O)c1ccccc1B(O)OC(C)(C)C(C)(C)O 232321792 MLNKGNQIXMMLRH-UHFFFAOYSA-N 293.172 0.642 0 40 CCAB CCCS(=O)(=O)NC[C@H]1CCCN1CCOC 69739984 YOEOJVVVIDNBOQ-LLVKDONJSA-N 264.391 0.427 0 40 CCAB CCCNC(=O)CN1CCN(c2cncc(OC)n2)CC1 71909085 YTKSWXPAWIBFKS-UHFFFAOYSA-N 293.371 0.133 0 40 CCAB CC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O 12359573 OHQXZMNJROMWMW-BDAKNGLRSA-N 273.285 0.870 0 40 CCAB CONC(=O)N1CCC[C@H](Cn2nc(C)nc2C)C1 167019914 BAUWQOXFBLYDSJ-NSHDSACASA-N 267.333 0.878 0 40 CCAB O=C(NCCCn1ccnc1)C(=O)NC1CCCCC1 3092591 FELIUKYGXNGBAU-UHFFFAOYSA-N 278.356 0.838 0 40 CCAB O=C(NCCn1cnc2ccsc2c1=O)[C@@H]1CCCO1 238951075 WXZASCMOASFPGL-JTQLQIEISA-N 293.348 0.753 0 40 CCAB CC(C)(CO)NCc1ccc(OCC(N)=O)cc1 20196301 BBMQBPSUJAYMDB-UHFFFAOYSA-N 252.314 0.411 0 40 CCAB COc1ccc(C(=O)NCCNC(=O)C(C)C)c(O)c1 23326052 CRPZIVKPXVQBKL-UHFFFAOYSA-N 280.324 0.903 0 40 CCAB Cc1ccc(O[C@@H](C)C(=O)N2CCNC(=O)C2)cc1 23418754 RATRGTADNJKIFP-NSHDSACASA-N 262.309 0.721 0 40 CCAB CC(C)[C@H](Cn1nccn1)NC(=O)N1CCNC1=O 238863510 LFRVFFVUGHBFCF-VIFPVBQESA-N 266.305 0.038 0 40 CCAB Cc1ccc(O[C@@H]2CCN(C(=O)c3c[nH]c(=O)[nH]3)C2)nc1 238884670 PUXHSHZEJBURLO-SNVBAGLBSA-N 288.307 0.700 0 40 CCAB COC[C@H]1CN(C)C[C@@]12CCN(C(=O)c1csnn1)C2 1565542972 PSBXGKMJQFRCQC-ZWNOBZJWSA-N 296.396 0.578 0 40 CCAB COC(=O)[C@H](C)Sc1nnc2[nH]c(=O)c(C)c(C)n12 4250446 QQASZDAKLLTZLW-ZETCQYMHSA-N 282.325 0.688 0 40 CCAB CN1CC[C@@H](N2CCC[C@@H](NC(=O)C3CC3)C2)C1=O 1006518883 DHKIQRCSALSPCG-VXGBXAGGSA-N 265.357 0.208 0 40 CCAB O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccoc1 575617788 WVOXVKRLRPUJFU-NSHDSACASA-N 298.306 0.726 0 40 CCAB COc1ccccc1CCNC(=N)NS(C)(=O)=O 22625560 BIIBTYDACSSQMN-UHFFFAOYSA-N 271.342 0.311 0 40 CCAB O=C1OCCN1CCN1CCN(c2nccs2)CC1 58406937 XDKOXLNPNFDGPG-UHFFFAOYSA-N 282.369 0.717 0 40 CCAB CN(C)C(=O)CSc1nnc(CCCCCN)o1 2370585 HSLDDEIYTSEKET-UHFFFAOYSA-N 272.374 0.921 0 40 CCAB CCC[C@H](NC(=O)CNC(=O)C(C)(C)C)C(=O)O 2272462 SJBOIMQYLRCZSQ-QMMMGPOBSA-N 258.318 0.518 0 40 CCAB CCc1cc2c(=O)n(CC(=O)NC(=O)NC)cnc2s1 40464882 LMUIKVKORCDXOU-UHFFFAOYSA-N 294.336 0.476 0 40 CCAB C[C@]1(C(=O)N2CCNC(=O)C2)CC1(Cl)Cl 28622705 PHQIHGTXEGFMDY-MRVPVSSYSA-N 251.113 0.529 0 40 CCAB CCOCCCNC(=O)C(=O)NCc1ccccc1 6957672 NZGPIIURGZDKFR-UHFFFAOYSA-N 264.325 0.846 0 40 CCAB Cc1cccc(C)c1NC(=S)NC=C(C(N)=O)C(N)=O 102984433 OCQPLQLGWYPZRZ-UHFFFAOYSA-N 292.364 0.444 0 40 CCAB COC(=O)C[C@@H](C)C(=O)N1CC[C@H](N2CC=CC2)C1 101626833 XVYGWNXRARVFJN-NEPJUHHUSA-N 266.341 0.658 0 40 CCAB O=C(Cn1cc(CO)nn1)Nc1cc(F)cc(F)c1 52222387 KIFSCPUYAUDZGF-UHFFFAOYSA-N 268.223 0.687 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@@H]1CCOC1 45743348 QQYBZBHKXHOLSU-VIFPVBQESA-N 260.315 0.606 0 40 CCAB O=C(CN1CCCC1)N1CCN(C(=O)NC2CC2)CC1 71799227 XECUOFVFMGBMQR-UHFFFAOYSA-N 280.372 0.098 0 40 CCAB CC(C)[C@@H](NC(=O)c1cccc(C(=O)O)n1)C(N)=O 224728929 RXQURQICTGCCCT-SECBINFHSA-N 265.269 0.020 0 40 CCAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)C)C1=O 8075364 HCQMUIBAUOGZGH-OAHLLOKOSA-N 289.335 0.932 0 40 CCAB O=C(C[C@H]1NCCNC1=O)Nc1ccc(F)c(F)c1 20634703 AAWFIMCBNBVHPW-SNVBAGLBSA-N 269.251 0.381 0 40 CCAB CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1 44893613 WTGOFHXQFMXGNY-AWEZNQCLSA-N 288.347 0.928 0 40 CCAB CCOC(=O)NCCC(=O)NCCn1cccn1 44980059 RPHHAUPKSACXEM-UHFFFAOYSA-N 254.290 0.136 0 40 CCAB COCCN([C@H](C)C1CC1)S(=O)(=O)c1cnn(C)c1 44944860 CIAILWJNNZZQCE-SNVBAGLBSA-N 287.385 0.856 0 40 CCAB CC[C@](C)(NC(=O)c1cn2cccnc2n1)C(=O)OC 69326494 ZPUWIAIXUNLTEW-ZDUSSCGKSA-N 276.296 0.801 0 40 CCAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CCC(N)=O)C1=O 12881922 BGUVCRJIOIRFLS-ZDUSSCGKSA-N 295.726 0.982 0 40 CCAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)[C@@H]1CCC(=O)N1 69434771 HUMQFIHXLLZRTI-WOPDTQHZSA-N 268.357 0.977 0 40 CCAB CS(=O)(=O)CCNC(=O)c1ccc(N2CCCC2)nc1 69513530 SIYISZKIYUMLQH-UHFFFAOYSA-N 297.380 0.456 0 40 CCAB NC(=O)[C@@H]1COCCN1C(=O)c1ccc(-n2cccc2)cc1 91785928 IOCDOUKXZLWTMK-AWEZNQCLSA-N 299.330 0.804 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccc(N3CCCC3)nc2)N1 65609280 DKURYSUMEWRPDW-LBPRGKRZSA-N 288.351 0.577 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 6527388 YSSRTPFTZCGYHJ-RKDXNWHRSA-N 273.358 0.526 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(C(N)=O)cc1 6507402 CWSRGCHJHCFDMR-UHFFFAOYSA-N 294.336 0.926 0 40 CCAB O=C(Cn1c(=O)cnc2ccccc21)NC[C@H]1CCCO1 6648271 CXETWAWWBRGSSR-LLVKDONJSA-N 287.319 0.692 0 40 CCAB C[C@@H](C(=O)O)n1c(S)nnc1-c1cnccn1 4751627 QEQQVRTUUIMZOA-YFKPBYRVSA-N 251.271 0.669 0 40 CCAB Cc1cccc(C(=O)NCC(=O)N2CCOCC2)c1 8987731 OSNOEPWPWYBKTQ-UHFFFAOYSA-N 262.309 0.584 0 40 CCAB COCc1n[nH]c(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)n1 71286888 RZGLBRJXPNFECB-NKWVEPMBSA-N 268.273 0.246 0 40 CCAB Cn1nnc2c1[C@@H](COCc1cccnc1)CNC2 306131249 JZEYOIHAQWYWOS-LLVKDONJSA-N 259.313 0.614 0 40 CCAB NC(=O)CN1C(=O)C[C@@]2(CCc3ccccc32)C1=O 96004438 DJJIPCHCWCGEDM-CQSZACIVSA-N 258.277 0.115 0 40 CCAB CN(C)S(=O)(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 71914055 GMAXWJGRNYHJRT-UHFFFAOYSA-N 298.290 0.593 0 40 CCAB Cc1ccc(OCCCNC(=O)[C@H]2CNC(=O)N2)cc1 89636955 PTUFNXCCXXDSJV-GFCCVEGCSA-N 277.324 0.562 0 40 CCAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CNC(=O)N2)c1 89904589 JAOZWRPCSWWUKE-LDYMZIIASA-N 293.323 0.562 0 40 CCAB NC(=O)N1CCC(C(=O)N[C@H]2CCc3nccn3C2)CC1 75572961 RSZLGDJGOLILND-NSHDSACASA-N 291.355 0.105 0 40 CCAB O=Cc1c(N2CCN(c3ccccc3)CC2)nc[nH]c1=O 94968100 CDMNSRSXMDDQIJ-UHFFFAOYSA-N 284.319 0.909 0 40 CCAB C[C@@H]1COCCN1C(=O)c1cccnc1N1CCOCC1 76146336 OTGHNGFCGPAXHW-GFCCVEGCSA-N 291.351 0.779 0 40 CCAB CC(C)C[C@](C)(NC(=O)CCNC(=O)[C@@H]1C[C@@H]1C)C(N)=O 84686819 ZRBSBAFGRSVYFX-RWSFTLGLSA-N 297.399 0.555 0 40 CCAB CC(C)(CCCO)CNC(=O)NCCN1CCOCC1 95458691 KDDMUSANDXLQCJ-UHFFFAOYSA-N 287.404 0.417 0 40 CCAB C[C@@H](CNC(=O)c1nccn1C)CC1(C)OCCO1 78991645 SZBUHOCUMDQANH-SNVBAGLBSA-N 267.329 0.939 0 40 CCAB CNC(=O)COC1CN(C(=O)c2ncc(C(C)(C)C)o2)C1 79064596 CXRCMATWGLGXIK-UHFFFAOYSA-N 295.339 0.559 0 40 CCAB CCCCN(C)S(=O)(=O)NC[C@H](C)C(=O)OCC 79112617 ZRZXNHDSIQQZKG-JTQLQIEISA-N 280.390 0.752 0 40 CCAB O=S(=O)(O)c1cncc(Cl)c1N1CCOCC1 72210815 DMIFHNBDZTZINJ-UHFFFAOYSA-N 278.717 0.818 0 40 CCAB CCOC(=O)c1nnc2ncnn2c1/C=C/N(C)C 71285161 IFNIIBZBPBJADT-AATRIKPKSA-N 262.273 0.228 0 40 CCAB O=C1NC(=O)C(=C2C(=O)Nc3ccc(Cl)cc32)C(=O)N1 39556017 FWONPNFSLBPYLO-UHFFFAOYSA-N 291.650 0.412 0 40 CCAB O=C(NC[C@@H]1CCOC1)c1ccc(N2CCNC2=O)cc1 40514294 DDPFODLMMRLXNV-NSHDSACASA-N 289.335 0.983 0 40 CCAB C[C@H](OC[C@@H]1CCCCO1)C(=O)N[C@H]1CCN(C)C1=O 152460902 DOKPXZKHYRTPOA-SRVKXCTJSA-N 284.356 0.308 0 40 CCAB CC(C)S(=O)(=O)N1CC(c2ccnc(N)n2)C1 72383369 NXJANPFYNKJBHD-UHFFFAOYSA-N 256.331 0.196 0 40 CCAB CC(=O)N(C[C@@H]1CCCN(C(=O)[C@H](C)N)C1)C1CC1 79417802 PHRJZXSKPWLKQR-CMPLNLGQSA-N 267.373 0.583 0 40 CCAB Cc1nc([C@H]2CCCCN2S(C)(=O)=O)cc(=O)[nH]1 72381687 NWRUVTHSZNMGTA-SNVBAGLBSA-N 271.342 0.565 0 40 CCAB CN(CC(=O)N1CCNCC1)C(=O)OC(C)(C)C 36285612 ZCJYGHLUISNQNT-UHFFFAOYSA-N 257.334 0.285 0 40 CCAB CC(C)S(=O)(=O)N1CC[C@@H](c2ccnc(N)n2)C1 72383366 MKUBYQXDZRDOBX-SECBINFHSA-N 270.358 0.586 0 40 CCAB O=C1Nc2ccccc2S(=O)(=O)N2CCC[C@@H]12 72389367 OSMFHCKRJATAID-VIFPVBQESA-N 252.295 0.792 0 40 CCAB COc1ncc(C2=NO[C@H](C(=O)N3CCCCC3)C2)cn1 226079075 GYZOQVLQXDGWFV-LBPRGKRZSA-N 290.323 0.991 0 40 CCAB C[C@H]1CN(C(=O)c2cccnc2)C[C@@]12CCNC2=O 96070273 ZCJAIFKVAZDDEY-HZMBPMFUSA-N 259.309 0.680 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@H]2CCN(C3CCOCC3)C[C@H]2O1 96066077 CCVFZCKHCKMXEM-IACUBPJLSA-N 282.384 0.733 0 40 CCAB CC(=O)N1CCO[C@@]2(CCCN(C[C@@H]3CCOC3)C2)C1 96268783 UYVWESKNGUPQHN-LSDHHAIUSA-N 282.384 0.736 0 40 CCAB COC(=O)[C@H]1C[C@@H]1C(=O)Nc1cnn(CC(F)F)c1 96408609 GEDQLWWWMCGYCJ-YUMQZZPRSA-N 273.239 0.896 0 40 CCAB CC(C)(C)OC(=O)N1CCc2[nH]nc(C(N)=O)c2C1 82807022 FOWJATOFZILRQF-UHFFFAOYSA-N 266.301 0.802 0 40 CCAB CN(C)CCOC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 247956023 CWALOFVVNJBARB-UKKRHICBSA-N 253.298 0.614 0 40 CCAB CCS(=O)(=O)[C@]1(C(=O)O)C[C@H](C(=O)O)C[C@H]1C 242688508 VQXHGFXBVMBJQS-BRDIYROLSA-N 264.299 0.375 0 40 CCAB Cc1cccc(C(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)n1 257211870 CAWGVNYKBKZFRL-JHJVBQTASA-N 264.325 0.736 0 40 CCAB Nc1ncnc2c1ncn2[C@H]1CCCC[C@H](N)[C@@H]1O 257265813 MAKWCFXHLYHTAJ-NRPADANISA-N 262.317 0.212 0 40 CCAB CCOCC(=O)NCc1cn(-c2ccncc2)nn1 390832342 YTNJPZRZNOKJMC-UHFFFAOYSA-N 261.285 0.315 0 40 CCAB OCCC1(CNC2CCN([C@@H]3CCOC3)CC2)CC1 585091207 JOMIHZGNCGTSOO-CQSZACIVSA-N 268.401 0.992 0 40 CCAB CCCn1cc(N)c(C(=O)NC[C@@H]2CCCO2)n1 685936607 KLMAPOIWKGWFND-VIFPVBQESA-N 252.318 0.784 0 40 CCAB CC(C)C(=O)N(C)C1CN(c2ccc3nncn3n2)C1 1565521942 FWFRSNTWGQUHEF-UHFFFAOYSA-N 274.328 0.427 0 40 CCAB COCC(=O)N1CCC(CN2CCN(C)C[C@H]2C)CC1 85468056 RPLSEBHFIUYWPP-CYBMUJFWSA-N 283.416 0.507 0 40 CCAB Cc1noc(C2CCN(CCS(C)(=O)=O)CC2)n1 54347680 CZXLKFSBXTXHNV-UHFFFAOYSA-N 273.358 0.602 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1cccnc1 105169407 JERWRHFLMJMVBC-WYUUTHIRSA-N 274.276 0.352 0 40 CCAB Cc1ccnn1CCNC(=O)c1cnc2ccccn2c1=O 12181767 PATBXAQOOYXYQT-UHFFFAOYSA-N 297.318 0.629 0 40 CCAB CCCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1712835 FUNCYCMWCLFVOU-UHFFFAOYSA-N 280.328 0.540 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccccc1 23141921 QTPBBZXIPXDODX-UHFFFAOYSA-N 287.319 0.621 0 40 CCAB O=C(COc1ccc(F)cc1)N1CC(n2nccn2)C1 888106977 JTWPLVNHQYZPFA-UHFFFAOYSA-N 276.271 0.880 0 40 CCAB CN1CCO[C@@H]2CCN(C(=O)c3cc[nH]c3)CC[C@@H]21 1565549297 UGSBJBOYZONJPU-QWHCGFSZSA-N 263.341 0.950 0 40 CCAB CC[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 5368540 VMUKAGNDJHKTFP-ZOZBQHSOSA-N 251.282 0.881 0 40 CCAB Cc1nnc(SCc2cc(=O)[nH]c(=O)[nH]2)s1 984072 TXIPMJFTQPYBOU-UHFFFAOYSA-N 256.312 0.515 0 40 CCAB O=C1CN(CC(=O)N[C@@H]2CCOc3ccccc32)CCN1 40466170 VOIACTAQIWOWMQ-GFCCVEGCSA-N 289.335 0.058 0 40 CCAB COC(OC)[C@@]1(CCc2ccccc2)NC(=O)NC1=O 1690531 YIZCBUNMCOAVPD-AWEZNQCLSA-N 278.308 0.816 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 6261960 ZIXZUJGRFYPACJ-FPFACLPRSA-N 279.292 0.032 0 40 CCAB CC(C)(CNC(=O)COc1cccc(F)c1)C(N)=O 71793050 RJIVSRTWCPBZTL-UHFFFAOYSA-N 268.288 0.832 0 40 CCAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)O)c1 2564443 UOOQUQHTCHZDLK-UHFFFAOYSA-N 274.250 0.507 0 40 CCAB CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)[C@@H]1CCOC1)C2 108529506 DRAOWSHIYYXVGR-TYNCELHUSA-N 280.368 0.788 0 40 CCAB O=C(Cn1cnnn1)N1CCN(c2ccc(F)cc2)CC1 2772409 HWHMOKIOBXAXRP-UHFFFAOYSA-N 290.302 0.161 0 40 CCAB COc1cc([C@H]2NC(=O)NC3=C2C(=O)N(C)C3)ccc1O 57531436 XQOCDMXWINIWQR-GFCCVEGCSA-N 289.291 0.481 0 40 CCAB CCn1cc(C(=O)Nc2cn(CC)nc2C(N)=O)c(C)n1 2782238 BMCSYKKVCCAXNO-UHFFFAOYSA-N 290.327 0.779 0 40 CCAB CN(CC(=O)N1CCNC1=O)Cc1ccc(F)cc1F 24960118 WZNAQIMPPMZUBV-UHFFFAOYSA-N 283.278 0.948 0 40 CCAB COC(=O)CNC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 35165157 DFLUUXRVZBNRCL-JTQLQIEISA-N 269.684 0.933 0 40 CCAB NC(=O)CC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O 1606951 JMKLVQRQCLMCIN-SECBINFHSA-N 276.248 0.001 0 40 CCAB C[C@H]1CO[C@H](C)CN1S(=O)(=O)c1ncn(C)c1Cl 28057727 IYNBNZCDZORPOU-JGVFFNPUSA-N 293.776 0.871 0 40 CCAB O=c1onc(-c2ncccn2)n1C[C@@H]1CCCCO1 69456450 ZENGHLGVDAVQHZ-VIFPVBQESA-N 262.269 0.862 0 40 CCAB O=C(NCc1ccc(-n2cncn2)nc1)[C@H]1CCCO1 48344762 JJDXTJHDUZVZRY-LLVKDONJSA-N 273.296 0.458 0 40 CCAB C[C@]1(c2ccccc2)NC(=O)N(CCS(C)(=O)=O)C1=O 49001888 IFTGQDAUYWHLNM-CYBMUJFWSA-N 296.348 0.498 0 40 CCAB O=C(OCC(=O)N1CCCC1=O)c1ccccc1O 5078068 ASIIWZOXHAZMAR-UHFFFAOYSA-N 263.249 0.698 0 40 CCAB CC(C)C[C@@H](C)OC(=O)c1cn(CC(=O)N(C)C)nn1 78442389 UIJZERPHRVESAH-SNVBAGLBSA-N 282.344 0.958 0 40 CCAB CN1CC(=O)N(C[C@H](O)COc2ccccc2F)C1=O 65434771 KANKYZJOFKOOLL-VIFPVBQESA-N 282.271 0.459 0 40 CCAB COc1ccc(C2=NO[C@@H](C(N)=O)C2)cc1OC 5303318 BGKQMPARDPMOHA-LLVKDONJSA-N 250.254 0.682 0 40 CCAB CC(=O)Oc1cccc(-c2nc(C(N)=O)c(N)o2)c1 6649834 STTDMIUGCZTANE-UHFFFAOYSA-N 261.237 0.948 0 40 CCAB O=C(NCCO)C(=O)Nc1cccc2ncccc12 6760193 FSRQSSSAKXEJBR-UHFFFAOYSA-N 259.265 0.282 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(N)c2)CC1 34873215 FHORSCVYNQWSDW-UHFFFAOYSA-N 289.788 0.858 0 40 CCAB CCN1C(=O)C(=O)N(CC(=O)c2ccccc2OC)C1=O 5878521 DIOXJQDAQPXRNM-UHFFFAOYSA-N 290.275 0.689 0 40 CCAB CCC(CC)C(=O)N1CCN(CCS(C)(=O)=O)CC1 71872457 LGMPWHNKHSGBOU-UHFFFAOYSA-N 290.429 0.611 0 40 CCAB COc1ccc(CC(=O)N[C@H]2CCC(=O)NC2=O)cc1 75278303 WRWTXXUFAZTFNO-NSHDSACASA-N 276.292 0.159 0 40 CCAB Cn1cc(N2CCN(c3ccccn3)CC2=O)cn1 89755878 XTZDOXDDCFUQIU-UHFFFAOYSA-N 257.297 0.668 0 40 CCAB CS(=O)(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1 95436037 JRTDMNZQWFHWRK-GHMZBOCLSA-N 259.327 0.020 0 40 CCAB CCCc1n[nH]c([C@H]2CN(C(=O)c3cnc[nH]3)CCO2)n1 78889856 MSCMBNWFFGTLGE-SNVBAGLBSA-N 290.327 0.694 0 40 CCAB O=C(C1CC1)N1CCN(c2nccn3ccnc23)CC1 306132639 LOEMVFXSZJFDIW-UHFFFAOYSA-N 271.324 0.788 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)[C@@H]1C[C@@H]1c1cccnc1 78911003 DAPZWINXKDFRKS-VXGBXAGGSA-N 273.336 0.922 0 40 CCAB COCCCNC(=O)c1nc2ccccc2c(=O)n1C 32103513 KJXRCOOULAQLAN-UHFFFAOYSA-N 275.308 0.700 0 40 CCAB CN1CCN(C(=O)c2cn(C)c3ccccc3c2=O)CC1 138220089 GTSOZGIMRCNUFH-UHFFFAOYSA-N 285.347 0.926 0 40 CCAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1nc[nH]n1 45929116 FJGFNTMMEYRFRC-UHFFFAOYSA-N 282.281 0.612 0 40 CCAB CC(=O)Nc1nnc([C@H](O)[C@@H](O)c2ccc(N)cc2)s1 85399081 FIXNXBLTNZDBDY-VHSXEESVSA-N 294.336 0.846 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)C2 97198448 YLIZOTULUXKDCU-WDEREUQCSA-N 297.380 0.057 0 40 CCAB CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1 96187255 IFUOEUMAXLETQV-GMTAPVOTSA-N 262.313 0.349 0 40 CCAB Cc1c(F)cccc1S(=O)(=O)N[C@H](C)C(N)=O 96427649 DKNDZSPWPKAQAN-SSDOTTSWSA-N 260.290 0.286 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCCn2cccn2)[C@H]1O 257287569 PQMSRJXLEUZQOF-NQBHXWOUSA-N 267.329 0.318 0 40 CCAB COc1ccc([C@@H]2[C@@H](CO)[C@H]2S(C)(=O)=O)cc1 252514957 FMSYCNRTEWMSMN-IJLUTSLNSA-N 256.323 0.814 0 40 CCAB COCCCNC(=O)c1nn(CC(F)F)cc1N 685936421 WSXXYRYTKSHYGC-UHFFFAOYSA-N 262.260 0.497 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)Nc2cnn(C)c2)C1 47529908 WVOQBHYTUAXIMH-JTQLQIEISA-N 250.302 0.617 0 40 CCAB CC(C)N1C(=O)CC[C@H]1C(=O)N1CCC2(CCNC2)CC1 876856097 CBBFCWYOTPLEPS-ZDUSSCGKSA-N 293.411 0.988 0 40 CCAB CC(C)NC(=O)CN1CCC[C@H](C(=O)N2CCOCC2)C1 54994219 RUQLBQMGSBTVJA-ZDUSSCGKSA-N 297.399 0.082 0 40 CCAB N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O 952845019 YXMBDTSXTSNHPA-NJMOYASZSA-N 261.281 0.021 0 40 CCAB biogenic,in-vitro COC(=O)C1(CNCc2cnn(C)c2)CCOCC1 97108631 LZHBHHVVOHGRPE-UHFFFAOYSA-N 267.329 0.480 0 40 CCAB O=S(=O)(NCCn1ccn2nccc12)C1CC1 206745658 ZRZUQNBNCQMRKN-UHFFFAOYSA-N 254.315 0.218 0 40 CCAB Cc1cc(-c2cc(N)c(=O)n([C@@H](C)C(N)=O)n2)c(C)o1 12183712 KBJJLHJZPFEXHI-ZETCQYMHSA-N 276.296 0.749 0 40 CCAB Cc1nc2n(n1)[C@H](C(=O)Nc1ccncc1)CC(=O)N2 17007033 LINSNQHRXZMROC-VIFPVBQESA-N 272.268 0.504 0 40 CCAB CCOC(=O)c1sc2[nH]c(=O)n(CCO)c(=O)c2c1C 8770688 QGBFWCTWSKXSLI-UHFFFAOYSA-N 298.320 0.229 0 40 CCAB O=C(Cc1cccnc1)N[C@@H]1CCn2nccc2C1 390831212 QLUOTTSYDWDNRZ-GFCCVEGCSA-N 256.309 0.952 0 40 CCAB CNS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 7667743 CZFCTWVUAIUNDX-UHFFFAOYSA-N 258.299 0.562 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(C)CC1 32873693 FFWLPFMPEYKCTN-UHFFFAOYSA-N 264.373 0.744 0 40 CCAB Cn1c(=O)[nH]c(=O)c2[nH]c(N3CCCCCC3)nc21 40792 XBEDZGNBDDXQLF-UHFFFAOYSA-N 263.301 0.330 0 40 CCAB Nc1cc(N)nc(SCC(=O)NC[C@@H]2CCCO2)n1 420141 ANSIKCDVTLBCLR-ZETCQYMHSA-N 283.357 0.028 0 40 CCAB CCCn1nnnc1NC(=S)NC(=O)C(C)C 569493 GPHNVVRXIRZTHF-UHFFFAOYSA-N 256.335 0.552 0 40 CCAB COCCNS(=O)(=O)N1CCC[C@@H]1c1ccco1 78879816 MSYKHQQTKPGHGP-SNVBAGLBSA-N 274.342 0.897 0 40 CCAB N[C@@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O 1674994 IONUJTAFZALWBL-OCAPTIKFSA-N 296.414 0.057 0 40 CCAB Cc1ccc(C(=O)NC(=S)Nn2cnnc2)cc1 3253269 QIANOMNQLLDDLA-UHFFFAOYSA-N 261.310 0.845 0 40 CCAB CC1(C)OC(=O)c2c(cc(N3CCOCC3)oc2=O)O1 1580182 DDBXQDMXOVFWHR-UHFFFAOYSA-N 281.264 0.762 0 40 CCAB Cc1nccc(CNC(=O)[C@H](C(C)C)N(C)C)n1 106909277 QDITZAMBHGCGRQ-LBPRGKRZSA-N 250.346 0.987 0 40 CCAB Cn1cc(Br)cc1C(=O)NCCCO 35118400 SUZKQEQEWNXCCI-UHFFFAOYSA-N 261.119 0.900 0 40 CCAB O=C(O)c1c[nH]c(=O)n(-c2ccc(F)cc2)c1=O 26420338 JTZSVYCKAYMNCT-UHFFFAOYSA-N 250.185 0.363 0 40 CCAB CO[C@@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccccc1 44951624 SEQJWKWBUXQRCJ-WCQYABFASA-N 297.376 0.925 0 40 CCAB Cc1noc(CN2C(=O)N[C@@](C)(c3ccco3)C2=O)n1 28179499 RQFMRWJQJOCKLI-LBPRGKRZSA-N 276.252 0.938 0 40 CCAB CC[C@H]1CN(C(=O)COCC2CC2)C[C@@H]1N1CCOCC1 84735856 LIIYYIFFZFRFOL-GJZGRUSLSA-N 296.411 0.982 0 40 CCAB O=C(Cn1nc2c(cc1=O)CCCC2)NC[C@@H]1CCCO1 96344075 JYICZEFJXDZBQZ-LBPRGKRZSA-N 291.351 0.417 0 40 CCAB O=C(NC[C@H](O)C(F)(F)F)c1ccncc1F 96450026 NBUFKDHAEBAMHP-ZETCQYMHSA-N 252.167 0.874 0 40 CCAB O=C(CN1C(=O)CNC1=O)NCc1ccc(Cl)cc1 5825001 MKIZLBNTKBDYHC-UHFFFAOYSA-N 281.699 0.508 0 40 CCAB O=C(NCC[S@](=O)c1ccccc1)c1ccc[nH]c1=O 71893206 GTKHCUYGIJGTQP-HXUWFJFHSA-N 290.344 0.913 0 40 CCAB O=C(OCC(=O)N1CCCCCC1)c1cc[n+]([O-])cc1 96997063 ITSMTFWZBAFJOK-UHFFFAOYSA-N 278.308 0.879 0 40 CCAB Cc1cnn(C[C@H]2CCCN2CCCS(N)(=O)=O)c1 69951895 USALRGQGNCWXGJ-GFCCVEGCSA-N 286.401 0.335 0 40 CCAB NC(=O)[C@H]1COCCN1Cc1noc(C2CCCCC2)n1 92229220 NAZBGLWKFSLJMM-LLVKDONJSA-N 294.355 0.803 0 40 CCAB COc1ccc(NC(=O)NN2CC(=O)N(C)C2=O)cc1 95996717 OZGSMLKIWBCSLR-UHFFFAOYSA-N 278.268 0.626 0 40 CCAB COC(=O)C[C@@H]1CN([C@H](C)C(=O)NC(C)(C)C)CCO1 75104979 JOMBATMACNXCGY-GHMZBOCLSA-N 286.372 0.554 0 40 CCAB Cc1ccc(C(=O)N[C@H]2CCN(C(C)C)C2)c(=O)[nH]1 75124371 OFNDALUOMDGGEK-NSHDSACASA-N 263.341 0.896 0 40 CCAB NC(=O)CC1CCN(C(=O)NCc2cc[nH]n2)CC1 89765076 YLSQCNQQAZUHPY-UHFFFAOYSA-N 265.317 0.207 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)NCc1nnc2n1CCC2 89969161 JGFLWZUNMSLJNJ-LLVKDONJSA-N 293.371 0.792 0 40 CCAB CCO[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2COC[C@@H]21 306133460 MMDNGPAFHISFHS-WCQGTBRESA-N 250.298 0.891 0 40 CCAB CCOC[C@]1(C(N)=S)C[C@H]1S(=O)(=O)CC 217972737 HJTWZFHWVCPBOC-VXNVDRBHSA-N 251.373 0.502 0 40 CCAB CC(C)(C)n1ncn(CCCCS(C)(=O)=O)c1=O 120318572 GEYAPWOSFWVXCP-UHFFFAOYSA-N 275.374 0.625 0 40 CCAB CCc1nc(Cn2ccnc2S(C)(=O)=O)n[nH]1 181766581 AYJMQORVSHNDHK-UHFFFAOYSA-N 255.303 0.015 0 40 CCAB CC(=O)N1CCN(c2ncc(Br)cn2)CC1 70255468 QPDGBYRXKCVCDR-UHFFFAOYSA-N 285.145 0.908 0 40 CCAB COc1ccc(OC)c2[nH]c(C(=O)NCCN)cc12 72220562 SGOARSIWAKIVAI-UHFFFAOYSA-N 263.297 0.874 0 40 CCAB COC[C@H](C)NC(=O)c1nnn(-c2ccc(OC)cc2)n1 75163453 QHPIPAGPQXABHF-VIFPVBQESA-N 291.311 0.436 0 40 CCAB CCNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 222803617 WWTHQJQIECIPGB-NSHDSACASA-N 270.354 0.755 0 40 CCAB Cn1nc(C(=O)N2CCOCC2)cc1NC(=O)C1CC1 46089129 CBXQSVNPTAEPGD-UHFFFAOYSA-N 278.312 0.241 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](O)c1cccc(C)c1 96522029 WKMFYSIPUSQETD-NEPJUHHUSA-N 258.339 0.824 0 40 CCAB C[C@]1(c2ccc(OCC(=O)O)cc2)NC(=O)NC1=O 96838255 HIADXVDECGUWJV-GFCCVEGCSA-N 264.237 0.205 0 40 CCAB CCN(CC)C(=O)c1cn([C@H]2CCCNC2)nn1 96516252 ZREQKBPWUKHNFH-JTQLQIEISA-N 251.334 0.685 0 40 CCAB CCN1CC[C@@]2(CCCN(C(=O)c3ccnnc3)C2)C1=O 96223840 SGFQMPULTARCQS-OAHLLOKOSA-N 288.351 0.951 0 40 CCAB COc1ccc(-c2cc(C(=O)Nc3nnn[nH]3)[nH]n2)cc1 95480563 MDZAMVUECTXIJK-UHFFFAOYSA-N 285.267 0.851 0 40 CCAB Cc1cccc([C@@]2(CS(C)(=O)=O)OC[C@H](CO)O2)c1 96531729 MUDQQPIXGUNKJC-STQMWFEESA-N 286.349 0.600 0 40 CCAB NC(=O)c1cc(C[C@H]2CCCN(c3ccncn3)C2)ncn1 257229955 GADDMDAIJOOFSK-LLVKDONJSA-N 298.350 0.825 0 40 CCAB CN(C)c1nccnc1[C@H]1CN(Cc2ncc[nH]2)CCO1 257209642 BRHDUKTVSOXLNM-LLVKDONJSA-N 288.355 0.839 0 40 CCAB COCC(=O)N1CCc2sccc2[C@@H]1C(=O)OC 85557698 RPAGORBZHUGXLE-LLVKDONJSA-N 269.322 0.993 0 40 CCAB CC(C)n1nccc1CN1CC[C@H]2OCC(=O)N[C@H]2C1 257253665 JZUHWDUMBWPLBX-QWHCGFSZSA-N 278.356 0.553 0 40 CCAB Cc1nccc([C@@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 257288822 PVVYGYWBSMXNIQ-LBPRGKRZSA-N 273.296 0.722 0 40 CCAB COC(=O)CCN1CCN(Cc2cn(C)nc2C)[C@H](C)C1 253369284 APGUSTBWMOFPIM-GFCCVEGCSA-N 294.399 0.798 0 40 CCAB Cc1nc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)sc1C 575421124 IFBDJVXPRTYPGR-YUMQZZPRSA-N 287.366 0.455 0 40 CCAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCCn1cccn1 32610933 BLOYWACNZRLCFN-GHMZBOCLSA-N 265.313 0.890 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1c1cc(Cl)nc(N)n1 43535173 KFGRVMRYAUOZQK-ZETCQYMHSA-N 269.736 0.769 0 40 CCAB COc1ccc([C@@H]2NC(=O)N=C3NC(=O)N[C@@H]32)cc1 5513959 DOYPDDPXMWLCFS-DTWKUNHWSA-N 260.253 0.539 0 40 CCAB Cc1nnc(CN2CCO[C@@H](C(=O)N3CCCCC3)C2)o1 1888842538 CNHSNZPVQWVMPO-GFCCVEGCSA-N 294.355 0.591 0 40 CCAB Cn1ccc(CN2C[C@@H]3CCC[C@@]3(CO)C2)cc1=O 1888843669 QAYDEOVHAJTEJL-ZFWWWQNUSA-N 262.353 0.980 0 40 CCAB CC(=O)N1CCNC[C@@H]1C(=O)N1CCCCCC1 1848353629 VASXIWPWLXDTSW-GFCCVEGCSA-N 253.346 0.209 0 40 CCAB O=c1c2sccc2ncn1C[C@H](O)CN1CCOCC1 25238678 MARQMFKWEJNLRO-SNVBAGLBSA-N 295.364 0.151 0 40 CCAB O=C1NCCCCO[C@H]2CNC[C@H]2Oc2ccccc21 2037980778 IKVVUJJQSKLZJI-UONOGXRCSA-N 276.336 0.946 0 40 CCAB CN(C)C(=O)[C@H]1COCC(=O)N1Cc1ccccc1 89310392 UJBDTDNFOUQJED-GFCCVEGCSA-N 262.309 0.502 0 40 CCAB C[C@H]1CN(c2ncnc3c2n(C)c(=O)n3C)C[C@H](C)O1 2086929626 BGUMKISABKUWHE-IUCAKERBSA-N 277.328 0.281 0 40 CCAB Cc1noc(CC(=O)N2CCc3ncnc(C)c3CC2)n1 1565543229 UNDARSVBEFALQQ-UHFFFAOYSA-N 287.323 0.646 0 40 CCAB Cn1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)n1 100769161 VPYLAORAHRMFKB-AOOOYVTPSA-N 290.323 0.534 0 40 CCAB CN(C)c1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cn1 32320076 WWYQBVYMNLJGAI-CYBMUJFWSA-N 297.380 0.455 0 40 CCAB O=C(COC(=O)c1ccccc1O)NC[C@H]1CCCO1 3234278 HCMKRNLGTCXCFL-SNVBAGLBSA-N 279.292 0.844 0 40 CCAB CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 2561142 NJIRRQDZGWSCIS-RYUDHWBXSA-N 263.341 0.183 0 40 CCAB Cc1cc(C(=O)N[C@@]2(C(=O)O)CCSC2)no1 43508566 FERGXMFMLZXLDS-JTQLQIEISA-N 256.283 0.673 0 40 CCAB COc1cc(C(=O)NC(C)(CO)CO)cc(OC)c1OC 6263352 NCHDWHNTKUQOSO-UHFFFAOYSA-N 299.323 0.186 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccn4)C(=O)[C@@H]13)O2 6545158 XSEHIJHACSPQOL-OHTBPHCPSA-N 286.287 0.448 0 40 CCAB COc1ncccc1NC(=O)C(=O)NCc1ccco1 44919516 ZMZAWZJALBNGTP-UHFFFAOYSA-N 275.264 0.938 0 40 CCAB Cn1cnnc1[C@@H]1CCCN(C(=O)CCC(=O)O)C1 37834931 BROLGOAMNLQNIW-SECBINFHSA-N 266.301 0.386 0 40 CCAB Cn1ccc(NC(=O)CSc2nccn2C)n1 95377449 CJGVBXKHQSGUHQ-UHFFFAOYSA-N 251.315 0.884 0 40 CCAB CC(=O)NCCC(=O)Nc1nnc(C2CC2)s1 2660833 HELZARSCYULPON-UHFFFAOYSA-N 254.315 0.880 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N(C)Cc1cnn(C)c1 37496956 GYDSIPFKWYFQAZ-UHFFFAOYSA-N 283.357 0.581 0 40 CCAB CN1C(=O)[C@@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 104200441 RCQTYKCIVZQRKC-QWRGUYRKSA-N 286.291 0.106 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCCN(C)C 170386409 AMDWHIRLSNGZLL-RYUDHWBXSA-N 269.389 0.749 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)NCC(F)(F)F 3617785 QWKVUYGIUFQPDL-UHFFFAOYSA-N 286.213 0.470 0 40 CCAB O=CN(CCS(=O)(=O)N1CCCC1)Cc1cccnc1 9341810 VWVIELKOMALSAB-UHFFFAOYSA-N 297.380 0.466 0 40 CCAB CN(C)CCCn1c(C(N)=O)c(N)sc1=S 5577099 NVTUZPFRTQMGIM-UHFFFAOYSA-N 260.388 0.912 0 40 CCAB CNCCCNCc1cccc(OC)c1OCC(=O)O 62718549 DVDBEKPMOFJJLV-UHFFFAOYSA-N 282.340 0.858 0 40 CCAB C[C@@H](O)[C@@H](NC(=S)Nc1ccccc1)C(=O)O 4817274 VVKYSGRWHJTXIQ-VXNVDRBHSA-N 254.311 0.807 0 40 CCAB CCC(=O)N1CCN(C(=O)CCn2cccn2)CC1 84718661 XFSJZRFPVNFPJA-UHFFFAOYSA-N 264.329 0.354 0 40 CCAB O=C(Cc1cccc(F)c1)NCC(=O)NC1CC1 6989934 AXUGTJBBYOULOZ-UHFFFAOYSA-N 250.273 0.763 0 40 CCAB Cc1cnc(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)cn1 69601932 YHGMGMOGDZUIBG-NEPJUHHUSA-N 276.340 0.378 0 40 CCAB CN(CCCNS(C)(=O)=O)C[C@@H]1CCCCO1 89346016 VRMJLUHNUFLMCY-NSHDSACASA-N 264.391 0.427 0 40 CCAB C[C@@H](C(=O)N(C)C)N(c1ccccc1)S(C)(=O)=O 408923196 UIWLXFIMQFSJKV-JTQLQIEISA-N 270.354 0.929 0 40 CCAB CCn1nc(C)c(NC(=O)[C@@H]2CNCCO2)c1C 72344629 FAQDNUDMGXXUJZ-JTQLQIEISA-N 252.318 0.447 0 40 CCAB CC(C)N(C(=O)CN1CCCC[C@@H]1C(N)=O)C(C)C 44871281 NWHJVNLTULQRLJ-GFCCVEGCSA-N 269.389 0.972 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](CN)[C@@H]1c1ccc2c(c1)OCO2 218146480 HKUZYBVIQJLGQI-XDTLVQLUSA-N 283.349 0.891 0 40 CCAB CCOc1ccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)cc1 78401848 RAUDNMNFGNWNCS-UHFFFAOYSA-N 276.248 0.623 0 40 CCAB O=C(c1cnccn1)N1CC(C(=O)N2CCCCC2)C1 70841256 MWNICDGNTZBZQJ-UHFFFAOYSA-N 274.324 0.561 0 40 CCAB CCOC(=O)[C@@H](CN)[C@@](C)(CC)N1CCOCC1 72210445 RDXLJGOSDRQMHO-DGCLKSJQSA-N 258.362 0.625 0 40 CCAB CC(=O)N1CC[C@H](c2nn(CCN)c3nccnc23)C1 77010476 XUQARIJCPHURQK-JTQLQIEISA-N 274.328 0.121 0 40 CCAB CN(C)c1nccc(C2CCN(CC(N)=O)CC2)n1 72363770 HEKANPZSOHETPR-UHFFFAOYSA-N 263.345 0.207 0 40 CCAB Cc1cnn([C@H](C)[C@H](C)NC[C@H](O)Cn2cccn2)c1 69558671 NPQYCHNJWLJQMF-MJBXVCDLSA-N 277.372 0.988 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225671858 AZFXDDNGYFAKTA-UHFFFAOYSA-N 272.351 0.850 0 40 CCAB CCOC(=O)[C@H](CO)N(c1ccc(C)cc1)[S@@](=O)O 44830337 XCIMQPLJOAYTSM-NSHDSACASA-N 287.337 0.862 0 40 CCAB NCCNS(=O)(=O)c1cnn(-c2ccccc2F)c1 195544447 RGLZUJQFKLBEJC-UHFFFAOYSA-N 284.316 0.248 0 40 CCAB CCOCC(=O)N[C@H]1CCc2[nH]c(=O)ccc2C1 96189609 AAGPKLNTFPKDNV-JTQLQIEISA-N 250.298 0.385 0 40 CCAB COc1ccccc1C1=N[C@]2(CCCNC2)NC1=O 96516420 NCEWPWBEBLCSOO-CQSZACIVSA-N 259.309 0.694 0 40 CCAB CN(CCN1C(=O)CNC1=O)Cc1cccc(N(C)C)c1 95442004 RRFCDOFIZWYLTC-UHFFFAOYSA-N 290.367 0.736 0 40 CCAB C[C@H]1CN(c2ncnc3c2cnn3CCO)C[C@@H](C)O1 97200192 KJGAJTYTXMHMRJ-AOOOYVTPSA-N 277.328 0.432 0 40 CCAB Cc1ccc(-n2c(C)cc(=O)n(CC(N)=O)c2=O)c(C)c1 96234363 KQWBOUMVQTZCNR-UHFFFAOYSA-N 287.319 0.410 0 40 CCAB Cn1nc(COc2ccccn2)c2c1CCN(C(N)=O)C2 96084909 MRNXKHGXEOSDNR-UHFFFAOYSA-N 287.323 0.831 0 40 CCAB Cc1cnc(N2C[C@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)nc1 96246355 GLBDDLQOFBARMY-CHWSQXEVSA-N 288.351 0.611 0 40 CCAB CNc1nccnc1[C@@H]1CN(c2ccncn2)CCO1 257316359 VFFIATQQLMLMSH-JTQLQIEISA-N 272.312 0.886 0 40 CCAB Cc1c[nH]c([C@H]2CCCN2S(=O)(=O)N(C)C)n1 257344068 ZVQMIQQNQVHZPI-SECBINFHSA-N 258.347 0.661 0 40 CCAB CCCS(=O)(=O)N1CCO[C@H](c2nc(C)cn2C)C1 257326603 WXVTWXTWPLYXIA-NSHDSACASA-N 287.385 0.842 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)Cn2cc(Cl)cn2)[C@H]1O 257262222 LKQUJMXKVBILOT-FXPVBKGRSA-N 273.720 0.191 0 40 CCAB Cc1c(C(=O)N2CCC[C@@H](C)[C@@H]2CN)cnn1C 70175971 HHZQUXRIWGLYHS-SKDRFNHKSA-N 250.346 0.928 0 40 CCAB O=C1CN(C2CN(c3ncc(Cl)cc3F)C2)CCN1 1165114840 RZJNHZHYFKKEBL-UHFFFAOYSA-N 284.722 0.495 0 40 CCAB CN(Cc1ccoc1)C(=O)CC[C@@H]1NC(=O)NC1=O 97915172 LVEXPGFDKGGZEQ-VIFPVBQESA-N 265.269 0.226 0 40 CCAB O=C1C[C@H]2C(=O)CS(=O)(=O)[C@@H]2[C@H](c2ccco2)C1 5581624 BRTRVYZLNRQNNY-AUTRQRHGSA-N 268.290 0.708 0 40 CCAB biogenic C[C@@H](CNC(=O)c1cnn2cccnc12)N1CCOCC1 19719872 ZRZLNOVPCBTEHQ-NSHDSACASA-N 289.339 0.180 0 40 CCAB COc1cccc(OCC(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)c1 107286724 JTEUVKCZUGWGPI-SUNKGSAMSA-N 295.335 0.322 0 40 CCAB O=c1/c(=C/c2cccs2)sc2n1CCCN=2 4894768 LOOXZKUAZICRFJ-CLFYSBASSA-N 250.348 0.823 0 40 CCAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn(C)c1 18100704 NYLQJGNULVWTHD-UHFFFAOYSA-N 297.318 0.929 0 40 CCAB CC(C)[C@H](C(=O)O)n1ccc2c(nnc3ccnn32)c1=O 40388079 XDCCYJILQKYSEF-LLVKDONJSA-N 287.279 0.721 0 40 CCAB O=C(O)[C@H]1C[C@@H]1C(=O)NCc1cccc2c1OCO2 40667059 JIAJADGHUZCJOP-IUCAKERBSA-N 263.249 0.752 0 40 CCAB CCONC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102880373 LYOPDCSAPMLLRI-LPEHRKFASA-N 266.297 0.394 0 40 CCAB O=C(O)Cc1ccccc1NC(=O)[C@@H]1COCCO1 53200264 QZPYGLCZUADFTH-NSHDSACASA-N 265.265 0.668 0 40 CCAB CC(C)c1n[nH]c(S[C@@H](C)C(=O)N2CCNC2=O)n1 23271041 YIBOWHNYFDXOGT-ZETCQYMHSA-N 283.357 0.961 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N(C)[C@@H]1CCNC1 50252963 JMTLRODRSOEMKA-SNVBAGLBSA-N 272.374 0.019 0 40 CCAB CCCCN(CC(N)=O)CC(=O)NCc1ccccc1 58913507 HPZVQUCUCXMDBX-UHFFFAOYSA-N 277.368 0.890 0 40 CCAB C[C@H](C(=O)N1CCC[C@H](C(=O)O)C1)n1cccn1 20258830 KDWYPHMPGOSTGU-ZJUUUORDSA-N 251.286 0.767 0 40 CCAB CCOC(=O)[C@]1(C)CC[C@@H](C(C(=O)O)C(=O)O)CC1=O 1620201 JTTWLPOOGLEEKF-FUXBKTLASA-N 286.280 0.710 0 40 CCAB COCCN1CCN(Cc2nnc3n2CCCCC3)CC1 40489667 DBBIBVVUMKLTNN-UHFFFAOYSA-N 293.415 0.769 0 40 CCAB Cn1cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cn1 40512496 WNFIFYJCUCCRIV-UHFFFAOYSA-N 286.357 0.030 0 40 CCAB COc1ccc(OCCN2CCN(C(=N)N)CC2)cc1 6590917 XNSAJWWBGSWAFS-UHFFFAOYSA-N 278.356 0.585 0 40 CCAB O=C(NCCCn1cnc2ccccc21)[C@H]1C[C@H](O)CN1 40809452 KUXZBBCITBOQDO-WCQYABFASA-N 288.351 0.265 0 40 CCAB CCN1CCC(NC(=O)[C@H](C)NC(=O)c2ccco2)CC1 29606517 JNZWKWJTBGTTRS-NSHDSACASA-N 293.367 0.998 0 40 CCAB CN(C)CCNc1c(NC[C@@H]2C[C@H]3C=C[C@H]2C3)c(=O)c1=O 101693603 UREDDCQWJKVPRD-SRVKXCTJSA-N 289.379 0.880 0 40 CCAB CC(=O)N1CCN(C(=O)CCn2nc(C)cc2C)CC1 32873683 WXYOCEOLFMCPIH-UHFFFAOYSA-N 278.356 0.581 0 40 CCAB Cc1nc(S(=O)(=O)N2CCC(C(=O)O)CC2)cn1C 32917964 GLQFVIHELXKZGG-UHFFFAOYSA-N 287.341 0.214 0 40 CCAB in-vitro CCc1noc(C)c1C(=O)N[C@H]1CCS(=O)(=O)C1 52603183 VXKHSUJJZCHLGK-QMMMGPOBSA-N 272.326 0.462 0 40 CCAB O=C(NCc1nnc2ccccn12)c1ccc[nH]c1=O 21927248 OYHGHTOVSBNFOZ-UHFFFAOYSA-N 269.264 0.348 0 40 CCAB Cc1cnc(C(=O)NCCCN2CCCC2=O)cn1 22625978 KWIMFOLBGQZGKU-UHFFFAOYSA-N 262.313 0.527 0 40 CCAB CC1(C)S[C@@H]2[C@@H](NC3=NCCC3)C(=O)N2[C@@H]1C(=O)O 27526100 STJQUFRJAVICMY-QXFUBDJGSA-N 283.353 0.284 0 40 CCAB CCOC(=O)Cc1ccc(N(CCO)CCO)cc1 1592442 ODQXVSTXYPSJND-UHFFFAOYSA-N 267.325 0.583 0 40 CCAB CNC(=O)CN(C)C(=O)Cc1c[nH]c2ccccc12 35134695 KBZPPEVLXPTKHQ-UHFFFAOYSA-N 259.309 0.915 0 40 CCAB CS(=O)(=O)NCCNC(=O)C1(c2ccccc2)CCC1 44248570 MERQTCCSRWOSEK-UHFFFAOYSA-N 296.392 0.774 0 40 CCAB COC(=O)CN(CC(N)=O)Cc1cc(OC)cc(OC)c1 58333261 HHHUPXGYXFVKQF-UHFFFAOYSA-N 296.323 0.164 0 40 CCAB Cc1cccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)c1 12908126 DDZPDSFHENGBHH-NSHDSACASA-N 278.308 0.629 0 40 CCAB COCC(=O)NCCNC(=O)c1ccc(OC)cc1 48735363 RDROMENIUIXDDZ-UHFFFAOYSA-N 266.297 0.188 0 40 CCAB Cc1ncncc1C(=O)NCCNC(=O)c1ccccc1 65457689 CRHVKTUCWBTVNH-UHFFFAOYSA-N 284.319 0.945 0 40 CCAB COc1cn(C)c(C(=O)Nc2nnc(C)s2)cc1=O 61719358 FTRWJFOXYLWTEP-UHFFFAOYSA-N 280.309 0.806 0 40 CCAB C[C@H](NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)C(=O)O 248250081 LOUMEWPLJSHQTK-OAHBRNHXSA-N 253.254 0.099 0 40 CCAB CC(C)CCNC(=O)CN1C(=O)N[C@@H](C(C)C)C1=O 14673603 KFDKYUJKFLAJOD-NSHDSACASA-N 269.345 0.725 0 40 CCAB CC(=O)N[C@@H](Cc1ccc2c(c1)OCCCO2)C(=O)O 69554192 FWPBAXGQMXKREJ-NSHDSACASA-N 279.292 0.980 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)COc1ccccc1 19391677 QJDOKHSEVVYVPW-ONGXEEELSA-N 265.265 0.112 0 40 CCAB COC[C@@](C)(NC(=O)COc1ccc(F)cc1)C(N)=O 71900347 PXACPDZHOOYSGX-CYBMUJFWSA-N 284.287 0.211 0 40 CCAB CNC(=O)Cn1cc(N[C@H]2CS[C@@H](C)C2)cn1 94472935 QKICFQYVCKXSQJ-DTWKUNHWSA-N 254.359 0.935 0 40 CCAB O[C@H](CN[C@H]1CCc2ncnn2C1)COCc1ccco1 72253932 VVSWKOSEYWSNSH-NWDGAFQWSA-N 292.339 0.353 0 40 CCAB Cc1cc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)no1 72269044 LUFYEBHJXBSILK-OLZOCXBDSA-N 279.340 0.654 0 40 CCAB O=C([C@@H]1COCCO1)N1CCC[C@@H](c2ccn[nH]2)C1 72283046 PXVORBBPWXCUQT-PWSUYJOCSA-N 265.313 0.531 0 40 CCAB CC[C@@](C)(CO)NC(=O)[C@H](C)N1CCSCC1 97081755 WEBPRTOOHYMRAO-JQWIXIFHSA-N 260.403 0.701 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)C2 97198447 YLIZOTULUXKDCU-QWRGUYRKSA-N 297.380 0.057 0 40 CCAB CCCc1n[nH]c([C@@H]2CN([C@@H]3CCOC3=O)CCO2)n1 76049642 PMGBRLBNQXKHHU-ZJUUUORDSA-N 280.328 0.446 0 40 CCAB CCCn1nc2c(cc1=O)CN(CCS(C)(=O)=O)CC2 76063920 JUGMTYQGDNJVTD-UHFFFAOYSA-N 299.396 0.056 0 40 CCAB C[C@@H](Oc1cccc(F)c1)C(=O)N1CCOC[C@H]1C(=O)O 88375215 OGCUETKXAGFNLD-SKDRFNHKSA-N 297.282 0.905 0 40 CCAB C[C@H](OCC1CC1)C(=O)N1CCN(c2ncccn2)CC1 95955602 ZXEXVJHFTDJUOB-LBPRGKRZSA-N 290.367 0.940 0 40 CCAB CC(C)C[C@@](C)(NCC(=O)N(C)C1CC1)C(N)=O 77317611 FXDGWMMGXPUOKO-CYBMUJFWSA-N 255.362 0.487 0 40 CCAB CCNC(=O)CN1CCN(C(=O)c2ccc(F)cc2)CC1 37982073 HRCKXOIIMGOSEY-UHFFFAOYSA-N 293.342 0.720 0 40 CCAB COc1ccccc1C1=NO[C@@H](C(=O)NCCN(C)C)C1 36615424 ZECKZPTUWLSEPE-CQSZACIVSA-N 291.351 0.866 0 40 CCAB COc1ccnc(N2CCN(C(=O)N[C@@H]3C[C@H]3C)CC2)n1 78446926 DLHZDBYGXGCTFE-GHMZBOCLSA-N 291.355 0.725 0 40 CCAB O=C(c1ccccc1)N1CCN(S(=O)(=O)C2CC2)CC1 44457288 SOACNKDSPNTHKP-UHFFFAOYSA-N 294.376 0.937 0 40 CCAB CC(C)[C@@H](C(=O)O)n1ccc2c(nnc3ccnn32)c1=O 40388077 XDCCYJILQKYSEF-NSHDSACASA-N 287.279 0.721 0 40 CCAB O=C1CC(=O)N2c3nc4ccccc4nc3S[C@H]2N1 227149760 KDGLMCRAWBUVQY-LBPRGKRZSA-N 272.289 0.872 0 40 CCAB O=C(N[C@@H]1CNC[C@@H]1C(=O)O)OCc1ccccc1 199784719 VNCNZXSGXXEPGT-WDEREUQCSA-N 264.281 0.585 0 40 CCAB O=C(CCc1ccsc1)NCC(=O)N1CCOCC1 96494218 ZVFIWYUIUAIYMQ-UHFFFAOYSA-N 282.365 0.656 0 40 CCAB C[C@@H](C(=O)N[C@@H]1C=C[C@H](CO)C1)N1CCSCC1 96485614 GZCXSIQOKSHVMA-SDDRHHMPSA-N 270.398 0.477 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(Cc1cccnc1)CC2 96062199 SAYRMZZMQOTKBI-LBPRGKRZSA-N 275.352 0.951 0 40 CCAB COc1ccccc1[C@@H](CNC(=O)c1cn(C)nn1)OC 96384800 IIDIYDMENZYTDN-CYBMUJFWSA-N 290.323 0.941 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccoc2C)Cc2ccnn21 248007766 HRWRPKWIFGBFIL-GFCCVEGCSA-N 288.307 0.728 0 40 CCAB COC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 245380362 XLKNNCVAHJBTJB-YXMPFFBPSA-N 277.320 0.884 0 40 CCAB Cc1c(CNCCN2CCOCC2)cnn1CC(F)F 256049945 CAOIGSNCGLNYGB-UHFFFAOYSA-N 288.342 0.878 0 40 CCAB CC(C)C(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CCO2)C1 575402419 AGGVXDGZGKSBEX-GFCCVEGCSA-N 298.383 0.507 0 40 CCAB CS(=O)(=O)N1CCC(CNC(=O)C2CCC2)CC1 43979350 JAJOJNQBQRNUFT-UHFFFAOYSA-N 274.386 0.574 0 40 CCAB CN1CCC(NC(=O)[C@H]2CCN(c3cccnn3)C2)CC1 72366514 DUZMIHQTOMYXCP-LBPRGKRZSA-N 289.383 0.513 0 40 CCAB Cc1nnc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)s1 169296788 NQNCLYCHYSUUSL-OSMVPFSASA-N 281.293 0.439 0 40 CCAB CCc1ncnc(O[C@@H]2CCN(S(C)(=O)=O)C2)c1F 253473204 SPLQCZUSNJOUNR-MRVPVSSYSA-N 289.332 0.591 0 40 CCAB O=C([C@@H]1CN(CCn2cccn2)CCO1)N1CCCCC1 1888853174 JCIFUACRUPQAEA-AWEZNQCLSA-N 292.383 0.596 0 40 CCAB NS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 36924392 AYHWQVFHTLBGOQ-UHFFFAOYSA-N 275.761 0.666 0 40 CCAB CN(C(=O)c1n[nH]c2ccccc12)[C@@H]1CC[C@@H](O)[C@@H]1O 2037740462 STCYGWZAMZGESJ-NQBHXWOUSA-N 275.308 0.519 0 40 CCAB COCC(=O)N1CCC2(CC1)C[C@@H](N1CCOCC1)CO2 2055837494 OFIYFIOZJQNVAI-CYBMUJFWSA-N 298.383 0.115 0 40 CCAB CSCC[C@@H](O)CNC(=O)c1c(C)nn(C)c1C 1775967247 PXBGBADHRDLGNC-SNVBAGLBSA-N 271.386 0.881 0 40 CCAB O=C(O)CSc1nc(C(F)(F)F)cc(=O)[nH]1 2567184 WIYYPOWHFQWKAF-UHFFFAOYSA-N 254.189 0.965 0 40 CCAB Cc1noc(C)c1NS(=O)(=O)c1cnn(C)c1 2803451 LPXLOAJGPFSSMR-UHFFFAOYSA-N 256.287 0.826 0 40 CCAB CCOC(=O)Nc1ccc(S(=O)(=O)NCCO)cc1 3157468 JFCVOCXCTDDYJT-UHFFFAOYSA-N 288.325 0.526 0 40 CCAB COCCNC(=O)Cn1nnc(-c2ccc(OC)cc2)n1 4213641 PWEUEGSJWJFPMB-UHFFFAOYSA-N 291.311 0.111 0 40 CCAB Cc1c(Cl)cccc1-n1ccn(CC(N)=O)c(=O)c1=O 4570005 STJHEAFQFVHLDC-UHFFFAOYSA-N 293.710 0.446 0 40 CCAB C[C@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)c1cccnc1 48068050 VQZSSDMHYGWQAL-WDEREUQCSA-N 297.380 0.877 0 40 CCAB CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1C[C@@H](O)CN1 37801069 FSXGOXITCZUACM-VXGBXAGGSA-N 292.335 0.487 0 40 CCAB CC1(C)O[C@@H](CO)[C@@H]2OC(C)(C)O[C@H](CO)[C@@H]2O1 8649801 UJZDNJFLAFORCI-JXUBOQSCSA-N 262.302 0.011 0 40 CCAB Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)n[nH]c1=O 58175678 FOYOVLIZAVMXSN-UHFFFAOYSA-N 287.728 0.736 0 40 CCAB COc1c(CN[C@@H]2CCCCNC2=O)c(C)nn1C 58392612 JUOLHYMKRIJRNH-LLVKDONJSA-N 266.345 0.495 0 40 CCAB O=C(NCCO)C(=O)Nc1cccc2c(O)cccc12 36354933 AHPDOKBMVJWYHM-UHFFFAOYSA-N 274.276 0.592 0 40 CCAB CCN(CC)CCNCC(=O)NC[C@@H]1CCCO1 22586256 AUHIGXVGBQIVRQ-LBPRGKRZSA-N 257.378 0.213 0 40 CCAB C[C@@H](CNS(C)(=O)=O)N1CCc2ccccc2C1 45713854 ZVOYULISQLSNTB-NSHDSACASA-N 268.382 0.982 0 40 CCAB COc1ccc(C(=O)[C@@H]2COC(=O)C2=O)cc1OC 100401434 ANKNPLFVOPOROF-QMMMGPOBSA-N 264.233 0.629 0 40 CCAB Cn1nnnc1-c1cccc(NC(=O)C2CCNCC2)c1 37018783 UNRLNFXDFFBGBE-UHFFFAOYSA-N 286.339 0.815 0 40 CCAB C[C@H]1CCCN(C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)C1 102367037 MUDIFKFPMJRUPI-NGDQXYMTSA-N 265.309 0.899 0 40 CCAB CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 104185690 GPNREHKZGHJKRZ-BQHMLIOBSA-N 267.281 0.258 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@H]1CCCOC1 48673573 BENXLOHZKXHABX-SNVBAGLBSA-N 274.342 0.996 0 40 CCAB COC(=O)c1ccc(O[C@@H]2CN[C@H](C(=O)OC)C2)cc1 39954780 NFHVMLWHEWXFID-RYUDHWBXSA-N 279.292 0.756 0 40 CCAB Cc1nn(C)cc1C(=O)N1CCN(c2nccn2C)CC1 96436906 JLHZPAYCULSPMA-UHFFFAOYSA-N 288.355 0.424 0 40 CCAB COCCNC(=O)c1cccc(CS(C)(=O)=O)c1 17321524 SZAFAXPKWWZJSM-UHFFFAOYSA-N 271.338 0.607 0 40 CCAB O=C(NCCO)Nc1ccc(Br)cn1 96013059 DWHYNYBZZGQFNY-UHFFFAOYSA-N 260.091 0.958 0 40 CCAB COC[C@H](O)CN1CCN(Cc2ccccn2)CC1 72406007 MMPADAHMEPNPNU-CQSZACIVSA-N 265.357 0.207 0 40 CCAB O=c1cc(CSC[C@H](O)CO)nc2ccccn12 75094108 MJLRJTIUUXQJRR-SNVBAGLBSA-N 266.322 0.281 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccncc3)C(=O)[C@H]12 409282656 HNBYRSMGTIFFTE-ZHPDPMBESA-N 256.261 0.915 0 40 CCAB COc1ccc(-c2nc(CN3CCNCC3)n[nH]2)cc1 64875465 IZLFQYSCKKEVDC-UHFFFAOYSA-N 273.340 0.886 0 40 CCAB CC(=O)N(C[C@@H]1CCN(C(=O)[C@H](C)N)C1)C(C)C 79417697 PFQLBPVSBJDEIK-CMPLNLGQSA-N 255.362 0.439 0 40 CCAB O=C(c1conc1[C@H]1CCCNC1)N1CCOCC1 72208451 RTZPVRMTDAJXJK-JTQLQIEISA-N 265.313 0.614 0 40 CCAB CCOC(=O)N1CCN[C@@H]1S[C@H]1CCS(=O)(=O)C1 217357503 CKROPFULTNULOB-IUCAKERBSA-N 294.398 0.252 0 40 CCAB Cc1occc1[S@](=O)Cc1nc(N)nc(N(C)C)n1 189612713 IFSOTRMJKQZGJT-LJQANCHMSA-N 281.341 0.729 0 40 CCAB Cn1cc(C(=O)N2CCC[C@H]2c2cc(CCO)[nH]n2)cn1 72386019 PABHZSJKXBDKRF-ZDUSSCGKSA-N 289.339 0.655 0 40 CCAB Cc1cc(NCCO)n2nc(-c3nccn3C)cc2n1 72397717 SYODIGBVFYQRNN-UHFFFAOYSA-N 272.312 0.842 0 40 CCAB CCn1ncc(CNc2ncnc3c2NC(=O)CN3)c1C 41121533 VSGRXEWZBSMHIY-UHFFFAOYSA-N 287.327 0.978 0 40 CCAB C[C@H]1CN(c2ncnc3c2NC(=O)CN3)C[C@H](C)O1 41121656 YINXZDUFSWQANN-YUMQZZPRSA-N 263.301 0.454 0 40 CCAB NCCCCCCNC(=S)N[C@@H]1C=CS(=O)(=O)C1 40167844 MVFFXHYBFXSHJZ-SNVBAGLBSA-N 291.442 0.280 0 40 CCAB CC(C)Nc1ncc(CN[C@H](C(=O)O)[C@H](C)O)cn1 225694165 DNHDQYHOPYBCIV-WPRPVWTQSA-N 268.317 0.221 0 40 CCAB CCC[C@@H](C)NS(=O)(=O)c1nnc(NC(C)=O)s1 222537088 FXBLSSCIXPZYNV-ZCFIWIBFSA-N 292.386 0.963 0 40 CCAB COC(=O)[C@@H]1C(=O)[C@H]2CC[C@H]1N2C(=O)C(C)(C)C 329788196 XHRRMHRDBLFOTQ-HLTSFMKQSA-N 253.298 0.764 0 40 CCAB CC(=O)N[C@@H](C)C1CCN(C(=O)Cn2cccn2)CC1 331054966 KFDGPXFXTMSVLJ-NSHDSACASA-N 278.356 0.646 0 40 CCAB c1ncn(Cc2cn3c(n2)CN(C[C@H]2CCOC2)CC3)n1 96197385 FFSAHZVJZKGCEH-GFCCVEGCSA-N 288.355 0.375 0 40 CCAB CN(C)C(=O)c1n[nH]c2c1CN(Cc1nccn1C)CC2 96187376 XKJGQZDIOISSTP-UHFFFAOYSA-N 288.355 0.403 0 40 CCAB Nc1n[nH]c2nc([C@H]3CCCN(CC(=O)O)C3)ccc12 257270656 MVCZTUAJEOSRTP-QMMMGPOBSA-N 275.312 0.804 0 40 CCAB CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)C1CC1 257288984 PWMTUJPETWRMNU-OAHLLOKOSA-N 275.352 0.891 0 40 CCAB Cc1cc(N)cc([C@H]2CN(C(=O)c3ccnnc3)CCO2)n1 257289669 PZRMVNMIPPTXAP-CQSZACIVSA-N 299.334 0.976 0 40 CCAB Cc1nc(O)cc([C@@H]2COCCN2Cc2cnccn2)n1 257262658 LMHDCMMVUKQGHQ-ZDUSSCGKSA-N 287.323 0.854 0 40 CCAB CNc1cc(CC2CCN([C@@H]3COC[C@@H]3O)CC2)ncn1 257253708 JZZHNZULXVDNJA-KGLIPLIRSA-N 292.383 0.533 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1c1nccnc1-c1ncc[nH]1 257216878 CWLVBFBUFZLYQE-SECBINFHSA-N 293.352 0.963 0 40 CCAB CO[C@H]1CN(C(=O)CCC(=O)O)C[C@@]12CCCO2 257266714 MEDWXKZQUFKPOZ-CABZTGNLSA-N 257.286 0.258 0 40 CCAB CN(C)C[C@]12COC[C@H]1CN(C(=O)c1ccnn1C)C2 585108311 YJEAWMMFKPPCDO-RISCZKNCSA-N 278.356 0.070 0 40 CCAB CN(C)CCN1C[C@@H]2CN(C(=O)C3CC(F)C3)C[C@@H]2C1=O 585107391 WZFFDTYIAXFDDP-KPFVRQRISA-N 297.374 0.213 0 40 CCAB CO[C@H]1CN(C(=O)CCc2cccnc2)C[C@H]1CC(N)=O 585275761 AEFZVRAUGVXSRJ-OLZOCXBDSA-N 291.351 0.363 0 40 CCAB CNC(=O)COC(=O)c1cn(Cc2ccccc2)nn1 83881835 GOPVEGZKJWODOP-UHFFFAOYSA-N 274.280 0.229 0 40 CCAB COc1ccc(CCNC(=O)[C@H](C)S(C)(=O)=O)cc1 40527768 IGKUMKCGHBMMBR-JTQLQIEISA-N 285.365 0.787 0 40 CCAB COc1cc2c(c(OC)c1OC)CCNC(=O)C2 82163970 IYOASJAGIOFJGD-UHFFFAOYSA-N 251.282 0.927 0 40 CCAB in-vitro CC(C)(C)OC(=O)N1CC2(CNC(=O)[C@@H]2C(=O)O)C1 1888921875 OIIOOIFOLHUMQM-SSDOTTSWSA-N 270.285 0.054 0 40 CCAB CNC(=O)[C@@H]1NCCc2cc(OC)c(OC)cc21 5605291 DBXPTZPQXJEWPY-GFCCVEGCSA-N 250.298 0.637 0 40 CCAB CC(C)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1 5977092 RPZRMYNDFCYSMD-JTQLQIEISA-N 270.354 0.878 0 40 CCAB COc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1C 13670872 SKNYHBFNIZUPIJ-UHFFFAOYSA-N 298.364 0.466 0 40 CCAB COc1ccc(/C=C2\NC(=O)NC2=O)c(OC)c1OC 15012923 KTIAAWKWAONQGB-VURMDHGXSA-N 278.264 0.893 0 40 CCAB C[C@]1(CO)C[C@@H]2[C@H](O)C3=C(C[C@@](C)(O)[C@@H]2C1)C(=O)OC3 252504702 DBKIEMOKQWYZOA-BLSOKALJSA-N 282.336 0.380 0 40 CCAB biogenic,in-vitro CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@@H](O)[C@]1(O)C(=O)O 252515975 OZVYSAYWLKQNMK-NWIUEBNRSA-N 256.298 0.456 0 40 CCAB biogenic,in-vitro COc1ccc(OC)c(/C=C/C(=O)OCC(N)=O)c1 3322105 GIPBJYMMGDFCSZ-ZZXKWVIFSA-N 265.265 0.746 0 40 CCAB O=C(CCn1cncn1)Nc1ccc2[nH]c(=O)[nH]c2c1 25155661 PMPWDIOAEOWMIR-UHFFFAOYSA-N 272.268 0.477 0 40 CCAB COc1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2)cc1OC 36750327 VRMMKXSPUIXDNT-QWRGUYRKSA-N 280.324 0.043 0 40 CCAB CN1C[C@@]2(COCC1=O)CN(Cc1ccccn1)CCO2 2037980621 BDAOXHFUEVLOAA-HNNXBMFYSA-N 291.351 0.141 0 40 CCAB O=C(/C=C/c1ccccc1)N1CC(N2C(=O)CNC2=O)C1 390828528 RRQVIHDCRRAZQY-VOTSOKGWSA-N 285.303 0.462 0 40 CCAB COCCOc1ccc(NC(=O)N2CCNC(=O)C2)cn1 40540996 IXBFRGMVHVDMSB-UHFFFAOYSA-N 294.311 0.071 0 40 CCAB O=C(CN1C(=O)COc2ccccc21)Nc1cn[nH]c1 40512153 JDRPYCAQSJOOAS-UHFFFAOYSA-N 272.264 0.774 0 40 CCAB C[C@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(N)=O 22225219 PPUGUGQGJLKIQY-ZETCQYMHSA-N 289.382 0.298 0 40 CCAB CCN(C[C@@H]1CCCO1)C(=O)[C@@H]1CCN(C)C(=O)C1 53427832 OWOCPDQBITUUJS-NEPJUHHUSA-N 268.357 0.882 0 40 CCAB COCCN(C)CCCNC(=O)c1cnn(C)c1 41967309 FCCZDOAJNOJHDZ-UHFFFAOYSA-N 254.334 0.118 0 40 CCAB CC(=O)N1[C@H](C(=O)O)CS[C@@H]1c1cnn(C)c1C 22637503 GHHXFCHDOZQYBX-VHSXEESVSA-N 269.326 0.776 0 40 CCAB CONC(=O)CCNS(=O)(=O)c1ccc(OC)cc1 23041206 XICPXAOTNCCLHW-UHFFFAOYSA-N 288.325 0.041 0 40 CCAB O[C@]12C[C@@H]([C@H]3CO[C@@H]1O3)n1c(nc3ccccc31)CO2 100149393 ZCDXFZCOFZVVQB-UNJBNNCHSA-N 274.276 0.941 0 40 CCAB CC[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)CCO1 30859372 OXLLPBZPOMOSNL-CYBMUJFWSA-N 287.323 0.913 0 40 CCAB O=C(CCCCC(=O)N1CCOCC1)N1CCOCC1 1718294 FNCXRJBIUXHCNC-UHFFFAOYSA-N 284.356 0.264 0 40 CCAB CC(=O)Nc1nc(NC(C)=O)c2nc(C)cnc2n1 1721446 UIWFEOZFKOJIDQ-UHFFFAOYSA-N 260.257 0.645 0 40 CCAB CC1CCN(S(=O)(=O)NC[C@@H]2CCCO2)CC1 40494340 IWSRVJGNFJWPTH-NSHDSACASA-N 262.375 0.732 0 40 CCAB Cc1cc(NC(=O)[C@H](C)Sc2nnnn2C)on1 11000040 HGDMTCKORZNMAN-LURJTMIESA-N 268.302 0.626 0 40 CCAB CCCCNC(=S)N[C@@]1(C)CCS(=O)(=O)C1 4304777 OZTAHKUUMXWMAE-JTQLQIEISA-N 264.416 0.828 0 40 CCAB Cc1ccsc1CN(C)C(=O)C[C@H]1NC(=O)NC1=O 40520902 KMWYNKASFIURCK-MRVPVSSYSA-N 281.337 0.613 0 40 CCAB O=C(O)[C@@H]1Cc2cc3c(cc2[C@@H](O)[C@@H]1CO)OCO3 4777625 LVPGPUWXJZOKGE-KBVBSXBZSA-N 266.249 0.314 0 40 CCAB CCOC(=O)c1nc(N)c(=O)n(-c2ccccc2)n1 210592 ONJVQULAOHSFPB-UHFFFAOYSA-N 260.253 0.386 0 40 CCAB O=S1(=O)CC[C@@H](n2nc(C(F)(F)F)cc2O)C1 101449794 IEADQKCEHOIOAM-RXMQYKEDSA-N 270.232 0.967 0 40 CCAB C[C@@H](OC(=O)CCCn1c(=O)oc2ccccc21)C(N)=O 9843336 VGMXFZPPGFLYLO-SECBINFHSA-N 292.291 0.792 0 40 CCAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O 2641062 SFZLNKSTEANLGU-JTQLQIEISA-N 282.321 0.834 0 40 CCAB in-vitro CNC(=O)NC(=O)CCN1CCC[C@H]1c1ccc[nH]1 69739059 PKFCBOVYYCIRIP-NSHDSACASA-N 264.329 0.997 0 40 CCAB CC(C)CNC(=O)CNC(=O)COc1ccccc1 2630177 FKPSAGAEBCQZGY-UHFFFAOYSA-N 264.325 0.954 0 40 CCAB CC(=O)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1 41602239 PNNAQWQPVXZEAA-UHFFFAOYSA-N 272.308 0.592 0 40 CCAB CC(C)CCn1c2c(c(=O)[nH]c1=O)[C@H](C(=O)O)CC(=O)N2 100434995 DMZLAABZBNCOMM-SSDOTTSWSA-N 295.295 0.093 0 40 CCAB COc1ccccc1S(=O)(=O)Nc1nnc[nH]1 61844985 KCMPXDUIWICRAP-UHFFFAOYSA-N 254.271 0.614 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CS(=O)(=O)c1nccn1C 47943367 ACDXAONUQONMRO-GHMZBOCLSA-N 299.396 0.889 0 40 CCAB CN(Cc1ccccc1)C[C@@H](O)CN1CCC[C@H](O)C1 58159296 IRFGNEMDWWWVJJ-JKSUJKDBSA-N 278.396 0.936 0 40 CCAB COC(=O)c1cccc(OC[C@H](O)CNC[C@H](C)O)c1 3348262 NWQQZKQLDFNCJV-CMPLNLGQSA-N 283.324 0.183 0 40 CCAB Cn1ccc(NS(=O)(=O)c2cccc3nonc23)n1 17008063 JOPZFCFWGIEQBH-UHFFFAOYSA-N 279.281 0.757 0 40 CCAB COC[C@@H](O)CN(C)C(=O)NCc1ccc2c(c1)OCO2 65452517 FDINJEQGWWFKOF-NSHDSACASA-N 296.323 0.564 0 40 CCAB CCc1nnc(NC(=O)CCn2cncn2)s1 14107362 FJSYWAOLOGKFDV-UHFFFAOYSA-N 252.303 0.721 0 40 CCAB Cc1nnc(SCC(=O)c2ccc(F)cc2)n(N)c1=O 4942532 MEJGAKIAENQKBW-UHFFFAOYSA-N 294.311 0.775 0 40 CCAB O=C(NC[C@@H]1CCCO1)NC[C@@H]1CCCS1(=O)=O 89598139 VILYKXJAACARRF-UWVGGRQHSA-N 276.358 0.042 0 40 CCAB C[C@H](NCc1nnnn1C1CC1)[C@H](C)n1cccn1 71882104 HJIOMGXIXLFZSQ-UWVGGRQHSA-N 261.333 0.944 0 40 CCAB COC(=O)c1ncccc1NCC1(O)CCOCC1 83891559 WNFREQYUTVFAQZ-UHFFFAOYSA-N 266.297 0.822 0 40 CCAB C[C@H]1COCCN1C(=O)NCCCn1ccnc1 89941366 ARISGFCYBDIBCF-NSHDSACASA-N 252.318 0.704 0 40 CCAB Cn1cc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1 89996440 QMYCSCQBXQXYRL-UHFFFAOYSA-N 284.279 0.648 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)C[C@H]2CCCCO2)CCO1 95031506 PDUMWYDEYOWYMY-GHMZBOCLSA-N 271.313 0.648 0 40 CCAB CCN(CCO)C(=O)c1ccc(C(=O)OC)cc1 84774786 MAXDVFLSPKVGLT-UHFFFAOYSA-N 251.282 0.928 0 40 CCAB NC(=O)[C@@H](NC(=O)[C@H]1CCCOC1)c1ccc(F)cc1 95944593 IVLCRHUHHGTBEA-JQWIXIFHSA-N 280.299 0.895 0 40 CCAB COCCNS(=O)(=O)c1ccc(NC(C)=O)c(C)c1 408618487 GNQXMJIKOBRWEX-UHFFFAOYSA-N 286.353 0.878 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2ccc(Cl)cn2)CCO1 79728997 PFGJQHHMEAMRDM-VIFPVBQESA-N 270.672 0.661 0 40 CCAB CCNc1ccc(C(=O)O)cc1S(=O)(=O)NC 36720845 DSCOGLUPQRCZKK-UHFFFAOYSA-N 258.299 0.725 0 40 CCAB CCOC(=O)N1CCN[C@H]1S[C@H]1CCS(=O)(=O)C1 217357591 CKROPFULTNULOB-DTWKUNHWSA-N 294.398 0.252 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(CO)CO 218397834 IXDBZKXKJCINBU-GHMZBOCLSA-N 274.313 0.307 0 40 CCAB CCCC(=O)NCCCN[C@H]1CCS(=O)(=O)C1 217348616 POXUJJSFIKFOKQ-JTQLQIEISA-N 262.375 0.070 0 40 CCAB C[C@]1(C(=O)NCCCO)Sc2ccccc2NC1=O 40808111 HRMWWCJAGNHDQE-CYBMUJFWSA-N 280.349 0.988 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)[C@H]2CC=CCC2)CC1 45320212 DBPBKVOQKZLGOQ-LBPRGKRZSA-N 286.397 0.837 0 40 CCAB O=C(O)CCc1nc(CC(=O)N2CCCC2)no1 49470266 AMDXTBKNIAXXTA-UHFFFAOYSA-N 253.258 0.252 0 40 CCAB CN(C)C(=O)CN(Cc1ccccc1F)S(C)(=O)=O 223606630 ACMVKUUWSMOWJX-UHFFFAOYSA-N 288.344 0.676 0 40 CCAB COc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 40167056 YBNJLXGZIXAUPW-MNOVXSKESA-N 282.321 0.390 0 40 CCAB CCn1nc(C)c2c1cnn2CC(=O)N1CCOCC1 41123888 BTTIGMNKUGVWMB-UHFFFAOYSA-N 277.328 0.420 0 40 CCAB CN1C(=O)c2cccc3cc(S(N)(=O)=O)cc(c23)C1=O 41124823 QEWRKDYUDRZYSB-UHFFFAOYSA-N 290.300 0.713 0 40 CCAB COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 45958151 AXRKITBZMOZFBS-SECBINFHSA-N 277.276 0.984 0 40 CCAB Cc1ccsc1C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 96408587 SGPVZHWOHQHOLG-SECBINFHSA-N 288.394 0.820 0 40 CCAB Cc1ccc(N2CCC3(CC2)CN(C)C(=O)CO3)nn1 96201344 OPWAEGKKSHLKTJ-UHFFFAOYSA-N 276.340 0.613 0 40 CCAB CCS[C@H]1CCCC[C@@H]1NC(=O)Cn1cnnn1 96456072 SHCFELDPEWGUTR-UWVGGRQHSA-N 269.374 0.854 0 40 CCAB CCc1cc(N2CCC[C@H](C(=O)O)C2)n2ncnc2n1 96515965 LHSIEEQIHFMZGB-VIFPVBQESA-N 275.312 0.988 0 40 CCAB CCn1cnc2cc(NC(=O)[C@H]3CNCCO3)ccc21 257197528 CBEPMGXZXYREPP-CYBMUJFWSA-N 274.324 0.983 0 40 CCAB O=S1(=O)CC[C@H](N[C@H]2Nc3ccccc3NO2)C1 575421381 PLLTVARLFYZLEN-KWQFWETISA-N 269.326 0.516 0 40 CCAB COCCn1cc(Br)c2[nH]nc(N)c2c1=O 575423285 LUWQUXBPXZPMRR-UHFFFAOYSA-N 287.117 0.716 0 40 CCAB O=C(NCCn1ccnc1-c1cnccn1)C1CC1 575607055 XAGIWCHKJZSOFN-UHFFFAOYSA-N 257.297 0.866 0 40 CCAB CCc1nnnn1Cc1csc(N(C)C(C)=O)n1 49423130 PUVAJLIVOQDILV-UHFFFAOYSA-N 266.330 0.723 0 40 CCAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1C 57842279 QIXCSZSNMUMSOG-CQSZACIVSA-N 292.291 0.855 0 40 CCAB CC[C@H](C(N)=O)N(C)c1ccc(C(=O)O)cc1N 62833432 TZWHLRJLDZXSIY-SECBINFHSA-N 251.286 0.667 0 40 CCAB Cc1cccc(CS(=O)(=O)N(C)[C@@H]2CCN(C)C2=O)c1 71915797 RNOCDUMYZVBHKY-CYBMUJFWSA-N 296.392 0.987 0 40 CCAB Cn1c(=O)[nH]cc(C(=O)NCc2ccccc2Cl)c1=O 75172476 PWUYFMHQHKWHAG-UHFFFAOYSA-N 293.710 0.657 0 40 CCAB O=c1oc(C[C@H](O)CO)cc2cc(O)cc(O)c12 207350682 VILYFHCPBMAWFN-QMMMGPOBSA-N 252.222 0.100 0 40 CCAB biogenic,in-vitro CCN(CC)C(=O)c1cc(N2CCOCC2)ncn1 243360061 LZVCDEUPYQCORG-UHFFFAOYSA-N 264.329 0.795 0 40 CCAB O=C1NC(=S)N[C@H]1Cc1ccc2c(c1)OCO2 5770888 HVFNEVPWAAWRTB-ZETCQYMHSA-N 250.279 0.331 0 40 CCAB O=C(NCc1cc(=O)[nH]c(N2CCCC2)n1)c1cccnc1 19337941 DVTAIXPUWGSEAE-UHFFFAOYSA-N 299.334 0.695 0 40 CCAB Cc1c(C(=O)NCCNc2ccccn2)cnn1C 19553462 YHOMELSDMUJLJV-UHFFFAOYSA-N 259.313 0.965 0 40 CCAB CC(C)S(=O)(=O)N1CC[C@@H](Oc2ccncn2)C1 575605698 MIACBHSJXWKERG-SNVBAGLBSA-N 271.342 0.668 0 40 CCAB CC(C)C(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 32893724 VDDASYJDMWGOBG-GFCCVEGCSA-N 268.357 0.740 0 40 CCAB Cn1cnnc1[C@H]1CCCN1S(=O)(=O)c1cn[nH]c1 72364568 VMMJUKJBGDJSRO-SECBINFHSA-N 282.329 0.064 0 40 CCAB COCCN1C[C@@H]2CN(C(=O)c3ccc(C)o3)C[C@@H]2C1=O 1565554933 LGJHRMSPOLMRKU-NEPJUHHUSA-N 292.335 0.765 0 40 CCAB CN1CC[C@@H]2CN(C(=O)CCc3cncnc3)C[C@H]2C1=O 1565543424 ACNBBXQOKVGTEE-CHWSQXEVSA-N 288.351 0.346 0 40 CCAB NC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1 5251049 WGIMMJPAWDXSLP-UHFFFAOYSA-N 287.275 0.633 0 40 CCAB CCOC(=O)C(=O)NC[C@H]1CN(c2ccccc2)C(=O)O1 9067390 GFCQKYHYZBZDSP-NSHDSACASA-N 292.291 0.691 0 40 CCAB CCOC(=O)[C@@]12CCC(=O)N1CC1(C2)OCCO1 2088617628 GWZXBHHHEHZYNM-NSHDSACASA-N 255.270 0.058 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)c2cnccn2)cc1 3349276 LDBAUABQEZCKHO-UHFFFAOYSA-N 292.320 0.054 0 40 CCAB COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)cc1 65606 AHYMMGAUFMWVAT-NSHDSACASA-N 287.279 0.841 0 40 CCAB CCCNC(=O)C1CCN(C(=O)[C@H](C)OC)CC1 55116576 PCVIXPCJOFWOBH-JTQLQIEISA-N 256.346 0.786 0 40 CCAB C[C@]12CO[C@]3(C(=O)NN4CCOCC4)C[C@H]1CC[C@]23C 1448353 VPHGUQVUUWLQJK-BEAPCOKYSA-N 280.368 0.945 0 40 CCAB CCOC(=O)/C=C(/C)Nc1nonc1NC(C)=O 101661997 MPTCLCFAGWEAMW-WAYWQWQTSA-N 254.246 0.907 0 40 CCAB O=S(=O)(CC[C@@H]1CCCO1)N1CC[C@@H](CO)C1 108164458 RMHWYGPHWFEKGT-MNOVXSKESA-N 263.359 0.200 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@H]2CCCNC2)C1 37815193 HBWARQHMJYNLKH-RYUDHWBXSA-N 253.346 0.113 0 40 CCAB CC[C@@H]1CN(C(=O)c2cnc3ccccn3c2=O)CCO1 44918553 NTKRWNKPRZNLRQ-LLVKDONJSA-N 287.319 0.946 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccccn4)C(=O)[C@H]13)O2 100833912 XSEHIJHACSPQOL-OZTPJHRESA-N 286.287 0.448 0 40 CCAB CCOCC(=O)OCC(=O)NC(=O)c1ccc(OC)cc1 11397041 GBAKHVBZLDXDNK-UHFFFAOYSA-N 295.291 0.531 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2Cc2cccs2)N1CCO 107251678 FXGCWKRYNKJSIV-NWDGAFQWSA-N 266.366 0.916 0 40 CCAB Cn1nccc1/C=C/C(=O)N1CCCC[C@@H]1C(=O)O 36974757 FJLXKTFIUYOHAQ-MVIFTORASA-N 263.297 0.899 0 40 CCAB C[C@@H]1COCCN1C(=O)[C@@H]1CCCN(c2cnccn2)C1 46254348 ZEAIHQCNVTXXHP-CHWSQXEVSA-N 290.367 0.940 0 40 CCAB Cc1noc(CCCC(=O)N2CCC[C@@H](C(N)=O)C2)n1 46739181 NEFMYTZKAGJVAW-SNVBAGLBSA-N 280.328 0.425 0 40 CCAB COCCCNC(=O)[C@H](C)S(=O)(=O)c1ccccn1 47620761 VZISZGXMFNJYMD-JTQLQIEISA-N 286.353 0.397 0 40 CCAB O=C1CN(S(=O)(=O)/C=C/c2ccccc2)CCN1 3405804 GNOZSCAISGXIRA-RMKNXTFCSA-N 266.322 0.419 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@@H]1CCS(=O)(=O)C1 62631818 APZJAANTVLAXKJ-SECBINFHSA-N 272.326 0.137 0 40 CCAB COCCn1cnnc1SCC(=O)Nc1cc(C)on1 3504449 SOSUHENGPVJXDC-UHFFFAOYSA-N 297.340 0.952 0 40 CCAB CC1(C)O[C@@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 13410081 POORJMIIHXHXAV-MBGOZMDMSA-N 260.286 0.375 0 40 CCAB biogenic,in-vitro CCCCN1C(=O)NC(=O)/C(=C(/CC)NCCCO)C1=O 6294243 CQTCYHNKMQEUIJ-ZHACJKMWSA-N 297.355 0.501 0 40 CCAB COC(=O)[C@H](CNS(=O)(=O)N1CCCC1)CC(C)C 71924110 NUJHBZIUCJCGSY-NSHDSACASA-N 292.401 0.752 0 40 CCAB COC[C@](C)(CC(=O)OC)NCCC(=O)OC(C)C 75105696 RSFROCGOGNCDJT-ZDUSSCGKSA-N 275.345 0.886 0 40 CCAB CNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244528 GNDLOQHWELKPEJ-UHFFFAOYSA-N 299.396 0.662 0 40 CCAB CCN1C[C@@H](C(=O)N[C@@H](C)Cn2ccnc2)CC1=O 65390739 QKBZOEVLHKKABX-QWRGUYRKSA-N 264.329 0.256 0 40 CCAB COc1ccccc1N1C(=O)O[C@H]2CS(=O)(=O)C[C@@H]21 217365745 DOERWKXCKRHVMS-ONGXEEELSA-N 283.305 0.817 0 40 CCAB O=C1CNC(=O)N1C1CCN(Cc2ccccn2)CC1 339202289 CRLIBTWIVAGGMR-UHFFFAOYSA-N 274.324 0.598 0 40 CCAB CC(C)(C)OC(=O)N[C@@]1(CN)C[C@@H]1S(C)(=O)=O 217959089 QDPBUPFHJMKGPK-OIBJUYFYSA-N 264.347 0.026 0 40 CCAB O=C(O)c1nccnc1C(=O)Nc1noc2ncccc12 71289063 VLJCGSXLEOLKNP-UHFFFAOYSA-N 285.219 0.963 0 40 CCAB Cn1c(S)nnc1CSc1nc(N)cc(=O)[nH]1 36644171 LAZXACCEDONLDX-UHFFFAOYSA-N 270.343 0.062 0 40 CCAB CCN1CCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926321 UGBXREDCGDEDJZ-ZJUUUORDSA-N 254.330 0.507 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC)[C@H]1O 39945584 KCXVHILKGUDBTH-ZYIYBEKCSA-N 296.319 0.848 0 40 CCAB Cc1ccc(OCC(=O)N2CCO[C@@H](C(=O)O)C2)cc1C 43701359 SQJOJGOQNYYKAK-CYBMUJFWSA-N 293.319 0.994 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H]2c2ccnc(N)n2)n1 72364225 WKCSPDPNGFXLJE-NSHDSACASA-N 272.312 0.770 0 40 CCAB Cc1nccnc1[C@@H]1CCCN(S(C)(=O)=O)C1 72357105 GJWQMUVJAYJQKB-SNVBAGLBSA-N 255.343 0.924 0 40 CCAB CC(C)(C)NC(=O)NCC1CCN(S(C)(=O)=O)CC1 43980415 RXRPGLMDYCRLKC-UHFFFAOYSA-N 291.417 0.756 0 40 CCAB NCC(=O)NCC1CCN(Cc2ccccc2)CC1 79404125 SRNZTJJGKJEUNF-UHFFFAOYSA-N 261.369 0.974 0 40 CCAB CCOC[C@H](O)CN1CCC(NC(=O)C(C)C)CC1 79099700 SDQLLODYBQBFAC-CYBMUJFWSA-N 272.389 0.620 0 40 CCAB COc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 40167046 CWMFOUWECLJMSB-MNOVXSKESA-N 282.321 0.390 0 40 CCAB Cc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 40168938 LLVHDJUZYZEJJB-QWRGUYRKSA-N 266.322 0.690 0 40 CCAB CCCOc1ccc(NC(=O)C(=O)NCCO)cc1 192679553 AVANCTHRZHIUDS-UHFFFAOYSA-N 266.297 0.522 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2ON=C(C(=O)O)[C@H]2C1 95698580 GEEJYQIQKJTMJM-NKWVEPMBSA-N 256.258 0.693 0 40 CCAB O=C(NC[C@@H](O)Cn1ccccc1=O)c1ccccc1F 96124344 MPTUHAKJKWUQBY-LLVKDONJSA-N 290.294 0.778 0 40 CCAB CNCCCNS(=O)(=O)c1cn(C(C)C)cn1 95467148 QABHJOKPXNSVNN-UHFFFAOYSA-N 260.363 0.352 0 40 CCAB CC(=O)N1CCN(Cc2ncccc2C)C[C@@H](C(N)=O)C1 257318728 VPDFQJBJTHNFNB-CYBMUJFWSA-N 290.367 0.156 0 40 CCAB COc1nc(CNC(=O)c2ccccc2)nc(N(C)C)n1 575604359 XJILPUSAKUVHCW-UHFFFAOYSA-N 287.323 0.876 0 40 CCAB NS(=O)(=O)c1ccc(N/C=C2\SC(=O)NC2=O)cc1 584906240 IWBFJTBLPRBMCQ-YVMONPNESA-N 299.333 0.570 0 40 CCAB CNC(=O)C[C@H]1CN(C(=O)c2ccco2)Cc2ccnn21 585111686 FMUWQWWLEGZAPW-NSHDSACASA-N 288.307 0.809 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(Cc2c(C)n[nH]c2C)C1 585277292 TYLMQNJVPFQZMZ-OAHLLOKOSA-N 294.399 0.880 0 40 CCAB CN1C=CC=CC1=C(N=O)C(=O)NCC[N+](C)(C)C 38176612 VVJFHSHJRIIQRZ-UHFFFAOYSA-O 265.337 0.802 0 40 CCAB CCc1c(C(=O)N2CCNC(=O)C2)cnn1C(C)(C)C 40553378 ANFNAHJHYKCGFX-UHFFFAOYSA-N 278.356 0.773 0 40 CCAB O=C1CCCN1C[C@@H](O)CN1CCC[C@H](c2cc[nH]n2)C1 84613361 UNIJUVZWDRBBKV-STQMWFEESA-N 292.383 0.572 0 40 CCAB COC(=O)C1(NCc2nnnn2C(C)C)CCC1 97109602 TVJVRZRVVLBLOP-UHFFFAOYSA-N 253.306 0.439 0 40 CCAB COCCCN[C@@H](CC(=O)NCc1ccco1)C(=O)O 16737512 UBOLIXXQBGETDQ-NSHDSACASA-N 284.312 0.365 0 40 CCAB O=C1CC[C@@H](N2Cc3c(F)cccc3C2=O)C(=O)N1 725325788 RSDXKDVFVKDIFY-SNVBAGLBSA-N 262.240 0.587 0 40 CCAB O=C(NC1CN(c2cnccn2)C1)C1CC(F)(F)C1 1888834994 DXSYPLFRHIBJGG-UHFFFAOYSA-N 268.267 0.827 0 40 CCAB O=C(NCCn1nccn1)c1ccc(F)c(F)c1 238959901 YIODFTBOKRIWCN-UHFFFAOYSA-N 252.224 0.986 0 40 CCAB CN(CCC(=O)O)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 37931748 GRZOOJIBODBZBR-SNVBAGLBSA-N 282.340 0.711 0 40 CCAB C[C@@H](O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O 2060993508 VQDYRGFUULADHK-GMSGAONNSA-N 271.700 0.833 0 40 CCAB Cn1c(=O)n(C)c2c(N3C[C@H]4CCC[C@@H]4C3)ncnc21 2086929637 OZYLZRXIAZMMOY-NXEZZACHSA-N 273.340 0.903 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]21 1565547571 LNFHZSWTDCVDRZ-BJJPWKGXSA-N 280.368 0.199 0 40 CCAB CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]12 1565546327 ZKDLQPNKLGGRGL-DTWKUNHWSA-N 283.303 0.180 0 40 CCAB CCc1nccn1CC1CN(C(=O)[C@@H]2CCOC2)C1 1849621127 QYODORRPXBRGHR-GFCCVEGCSA-N 263.341 0.940 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(C(=O)C(C)(C)C)C[C@H]1O2 2055739404 VKLRWJWEZDQBPR-LPEHRKFASA-N 254.330 0.394 0 40 CCAB O=C(NC[C@@]1(OCCO)CCOC1)c1cc(C2CC2)on1 617714805 PWLCSIAQBGSDCK-AWEZNQCLSA-N 296.323 0.450 0 40 CCAB CN(C)CCNc1c(NCc2ccccn2)c(=O)c1=O 101690056 ZVLRIJJHCVQDFR-UHFFFAOYSA-N 274.324 0.263 0 40 CCAB COc1cc(C)c(S(=O)(=O)N[C@H]2CCNC2)c(C)c1 52093657 RGSNSAROJCAFEO-NSHDSACASA-N 284.381 0.952 0 40 CCAB O=C(NCc1ccc(Br)cc1)[C@@H]1C[C@H](O)CN1 42240148 WOSQIJYMIZZWNX-QWRGUYRKSA-N 299.168 0.788 0 40 CCAB CCc1noc(CN2CCC(CC(N)=O)CC2)n1 58406392 QPZJAPCDOLISRZ-UHFFFAOYSA-N 252.318 0.719 0 40 CCAB CCCOc1ccc(N2C(=O)C[C@@H](NCCO)C2=O)cc1 20189463 YAJBHADAJJWQAW-CYBMUJFWSA-N 292.335 0.689 0 40 CCAB O=C(Cn1cccn1)NC[C@@H]1C(=O)Nc2ccc(F)cc21 101978093 CUMZQOBJKHQXIV-NSHDSACASA-N 288.282 0.874 0 40 CCAB Nc1ncc2nc(I)[nH]c2n1 8627298 CVJNKZJOLIFTQX-UHFFFAOYSA-N 261.026 0.540 0 40 CCAB CNc1ccccc1C(=O)NC[C@@H]1COCCO1 42032996 SMZUONHFCCPOES-SNVBAGLBSA-N 250.298 0.874 0 40 CCAB CCOC(=O)C(=CNC1(C(N)=O)CCCC1)C(=O)OCC 100263035 RSLGRNKGMHROKF-UHFFFAOYSA-N 298.339 0.384 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(N)CC1 12397078 UFPRSGWIUZQXQT-UHFFFAOYSA-N 258.347 0.138 0 40 CCAB COc1ccccc1N1CCN(C[C@@H](O)CO)CC1 25436904 IKIRAVZPWOOMIS-GFCCVEGCSA-N 266.341 0.170 0 40 CCAB O=C(O)C1CCN(C(=O)c2ccc3[nH]nnc3c2)CC1 37433261 LKUMSSJVJLTUQY-UHFFFAOYSA-N 274.280 0.895 0 40 CCAB CCO[C@@H]1C[C@H](NC(=O)N[C@H](C)c2nncn2C)[C@@H]1OC 108334628 QZNCYCWQIHBLOG-YTWAJWBKSA-N 297.359 0.368 0 40 CCAB CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C 12437080 KRDGNVAIGLPHHQ-UHFFFAOYSA-N 279.344 0.837 0 40 CCAB biogenic Cn1cc(CNC(=O)[C@H](CN)c2ccccc2)cn1 61612757 BRPREEMVHYZKKH-CYBMUJFWSA-N 258.325 0.779 0 40 CCAB CC[C@H](C)N(CC(=O)O)S(=O)(=O)c1cccnc1 37591540 LFEXKHCIMIAMML-VIFPVBQESA-N 272.326 0.955 0 40 CCAB CC(=O)NC(=O)N[C@@H]1OC(=O)C(Cl)=C1Cl 3172065 NYALSNBKNBTFOV-RXMQYKEDSA-N 253.041 0.404 0 40 CCAB C[C@@H](O)CNC(=O)NCCOc1ccc2c(c1)OCO2 44948528 XWXHDBCIWSNZOC-SECBINFHSA-N 282.296 0.474 0 40 CCAB COc1cccc(/C=C/C(=O)N[C@@H]2CCC(=O)NC2=O)c1 89754178 WBCIRGHRWSOFSX-HOSRBBHYSA-N 288.303 0.630 0 40 CCAB Cc1cc(C)n(CC(=O)N2CC[C@H](C(=O)O)C2)n1 62119195 IOGIJEZLXANSOB-JTQLQIEISA-N 251.286 0.433 0 40 CCAB CCCN(CC(=O)O)C(=O)c1ccc(-n2cnnn2)cc1 38019739 QQQLGYAVEPALIJ-UHFFFAOYSA-N 289.295 0.599 0 40 CCAB O=C(NCc1cc[nH]n1)c1ccc(-n2cccn2)nc1 48778668 ZAWBFHIMLGZINA-UHFFFAOYSA-N 268.280 0.920 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1cnn(C)c1-n1cccc1 49496855 GAUIUNMJDPNDTP-VIFPVBQESA-N 276.296 0.502 0 40 CCAB C[C@H](O)CN1CCN(C(=O)C[C@@H](C)n2cccc2)CC1 70040414 KOCIGYCPAAIYRZ-KGLIPLIRSA-N 279.384 0.964 0 40 CCAB O=C(CNC(=O)[C@H]1Cc2ccccc2O1)Nc1cn[nH]c1 69455315 NOJIZVBUDSWXDC-GFCCVEGCSA-N 286.291 0.468 0 40 CCAB O=C(NC[C@@]1(O)CCCc2ccccc21)[C@@H]1COCCO1 66929436 UCHQFZPHICTNNF-HOCLYGCPSA-N 291.347 0.742 0 40 CCAB C[C@@H](O)CN1CCC(CN(C)CCn2cncn2)CC1 69922700 QHGRRYAOCCVDGL-CYBMUJFWSA-N 281.404 0.303 0 40 CCAB Cc1ncn(C[C@H](O)CN2C[C@H](C)O[C@H](C)C2)c(=O)c1C 96007224 PJJKEOYBVPYVFJ-UHIISALHSA-N 295.383 0.330 0 40 CCAB C[C@@H](CO)NC(=O)C(=O)Nc1ccnn1-c1ccccc1 89901519 NBJQGGHIUBXPKU-JTQLQIEISA-N 288.307 0.308 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)c1c[nH]c(C)n1)C2 72277916 AEGNNBPHYQPLJM-JTQLQIEISA-N 259.313 0.968 0 40 CCAB C[C@H]1CC(C)(C)C[C@](CO)(NC(=O)C(=O)NC2CC2)C1 72305922 KSDRZGTZBOIXHT-ZUZCIYMTSA-N 282.384 0.959 0 40 CCAB O=C(Nc1ccc(-n2nccn2)cc1)N1CC[C@@H](O)C1 97371575 GIRBCMLKXLLCDJ-GFCCVEGCSA-N 273.296 0.866 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](Cn1ccnc1)C(=O)O 34084718 HQKMWDFFFCQCFA-QMMMGPOBSA-N 255.274 0.861 0 40 CCAB COc1cc(CN2C(=O)[C@@H](C)NC2=S)ccn1 32778522 LNFYETCQMFVJBZ-SSDOTTSWSA-N 251.311 0.695 0 40 CCAB COC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@@H](O)C1 78217508 DGGYHHOCKGUOEI-PELKAZGASA-N 259.302 0.968 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1 72206381 YIEAFXUNUVTOQC-UHFFFAOYSA-N 268.338 0.435 0 40 CCAB CC(C)[C@H](C)NC(=O)CN(C)S(=O)(=O)c1cccnc1 40515971 RLTQFBZGPCYUAE-NSHDSACASA-N 299.396 0.863 0 40 CCAB CN(C)S(=O)(=O)c1ccc(Cn2ccnn2)o1 128080104 XCBQTHNMIBUZON-UHFFFAOYSA-N 256.287 0.170 0 40 CCAB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218248843 HLHKOTFPHDAFGE-XQQFMLRXSA-N 269.366 0.443 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218402750 VAVKNMQOGSZKHT-MJBXVCDLSA-N 283.393 0.697 0 40 CCAB Cc1nn(C)c2c(=O)n(C)c(N3C[C@@H](C)O[C@H](C)C3)nc12 32651373 FQGQQCJWTRJMTI-RKDXNWHRSA-N 291.355 0.589 0 40 CCAB C[C@@H]1CN(C(=O)CN2C[C@@H](C)O[C@H](C)C2)CCO1 44892705 HPJJNTPSHMOVDS-IJLUTSLNSA-N 256.346 0.343 0 40 CCAB CNc1nc(C)cc(C(=O)NCc2nnc3ccccn23)n1 225798041 OJKZSFYPRXPBTJ-UHFFFAOYSA-N 297.322 0.799 0 40 CCAB CC[C@H](C)[C@@](C)(O)CN=c1[nH]cncc1C(=O)O 519539168 GPTROXCLHRXAEP-UFBFGSQYSA-N 253.302 0.806 0 40 CCAB Cc1cc(CCNC(=O)c2cccc(-n3cnnn3)c2)on1 77122091 TXDFORTVWAMMQK-UHFFFAOYSA-N 298.306 0.931 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccccc1F 96525235 OTOXCZPXHIRPDD-WDEREUQCSA-N 261.318 0.621 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CO)C(=O)O)cc1 242687659 UNDICQXCDFAAKR-NTZNESFSSA-N 284.333 0.569 0 40 CCAB O=C(O)C(C(=O)O)[C@]12O[C@H]3[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@H]1[C@H]2[C@H]3[C@H]51 245285119 VXJITYZPWSVVEG-IJWYLXDISA-N 262.261 0.297 0 40 CCAB O=C(c1cnco1)N1CCOC[C@@H]1CCc1cnccn1 257257491 KPVRBTXACYJGJG-LBPRGKRZSA-N 288.307 0.938 0 40 CCAB Cc1ncncc1C(=O)N1CCC2(CC1)OCCC[C@@H]2O 257343069 ZRIQZLOFWCSDPN-ZDUSSCGKSA-N 291.351 0.931 0 40 CCAB O=C(CCc1ccccc1F)N[C@@H]1CC[C@@H](O)[C@@H]1O 257225952 FIONMIRJXWJMKG-YRGRVCCFSA-N 267.300 0.759 0 40 CCAB COC(=O)[C@H]1[C@H]2C[C@@H](CN2)N1C(=O)OC(C)(C)C 710676201 OCEUCRCQUNIZNQ-DJLDLDEBSA-N 256.302 0.509 0 40 CCAB CN(C1CCN(c2ncccn2)CC1)S(C)(=O)=O 597171984 BDTAFNPCBBFVQG-UHFFFAOYSA-N 270.358 0.337 0 40 CCAB NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OCc1ccccc1 114990119 HYTSWLKLRKLRHK-RYUDHWBXSA-N 275.308 0.872 0 40 CCAB in-vitro C[C@H]1Oc2ccc(S(=O)(=O)NC3CC3)cc2NC1=O 12187684 JGTKPCBOTDWRCC-SSDOTTSWSA-N 282.321 0.847 0 40 CCAB Cc1cc(Cn2cc(S(=O)(=O)N(C)C)ccc2=O)on1 12903418 XJKCUSNABAQACB-UHFFFAOYSA-N 297.336 0.443 0 40 CCAB CCCC[C@H](c1nnnn1CCOC)N1CCN(C)CC1 19502139 TYGSKFBTSDFUMU-CYBMUJFWSA-N 296.419 0.798 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@@]2(C)C(=O)N(C)C)n1 19746514 QPKMXRZEXAKHTC-AWEZNQCLSA-N 278.356 0.986 0 40 CCAB Cc1ccnc(N2CCN(c3ncnc4n[nH]cc34)CC2)n1 1889151270 AINGRXSOHLSNLW-UHFFFAOYSA-N 296.338 0.778 0 40 CCAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)O)C1=O 36722469 OEZIAIOUOFQRSO-ZDUSSCGKSA-N 292.247 0.267 0 40 CCAB in-vitro COc1cc(C(=O)N2C[C@H]3OCCN(C(C)C)[C@@H]3C2)on1 1565550225 UZJXMHNKXYUUEI-ZYHUDNBSSA-N 295.339 0.617 0 40 CCAB CC(=O)N[C@@]1(C(F)(F)F)NC(=O)N(C2CCCC2)C1=O 4698113 DKDBTUIKPQYRFB-SNVBAGLBSA-N 293.245 0.876 0 40 CCAB Cc1nnc(CNC(=O)C(=O)NCc2cccs2)o1 38717372 BICNIKVQFAQEOJ-UHFFFAOYSA-N 280.309 0.372 0 40 CCAB CC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1 24710429 GMRPVUJSSYAQMZ-UHFFFAOYSA-N 282.365 0.930 0 40 CCAB CN(C)CCNC(=S)NC(=O)c1cccs1 3229916 MXMLHTCGDUKLMR-UHFFFAOYSA-N 257.384 0.914 0 40 CCAB CN1C(=O)[C@@H]2CC[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 1850200 RCQTYKCIVZQRKC-WDEREUQCSA-N 286.291 0.106 0 40 CCAB COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2[C@H]3C4[C@H]3[C@@H]1[C@H]1[C@@H]2C41C 104281380 VUBLRNDLIUQCSP-BJQSRSBPSA-N 262.305 0.953 0 40 CCAB C[C@@H](O)NC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 10372486 BZITXBLFILGXMI-RKDXNWHRSA-N 264.281 0.200 0 40 CCAB COCC(=O)Nc1c(C)nc2sccn2c1=O 8931624 SAQFNNJCIZVIIZ-UHFFFAOYSA-N 253.283 0.649 0 40 CCAB CONC(=O)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 44861520 RZKRXRSGCGEXHG-QWRGUYRKSA-N 298.339 0.646 0 40 CCAB CC(C)(C)c1nnc(NCCCN2CCOCC2)[nH]c1=O 22996439 RFYCMLPKIFKDRD-UHFFFAOYSA-N 295.387 0.597 0 40 CCAB O=C(O)Cn1ccc2nc(N3CCCCC3)ncc2c1=O 20153815 WFCWVGQIWAUZLF-UHFFFAOYSA-N 288.307 0.866 0 40 CCAB Cc1cc(C)n(CC(=O)NCC(=O)N2CCCCC2)n1 46823063 IUAIOTLVJXOOJD-UHFFFAOYSA-N 278.356 0.629 0 40 CCAB C[C@H](CNC(=O)c1ccc[nH]c1=O)Cn1cccn1 47421238 MSIPGRQAQXWQNR-SNVBAGLBSA-N 260.297 0.638 0 40 CCAB C[C@@H](O)CNC(=O)NCc1cccnc1N(C)C 47673410 LPDKHVFYGATPGF-SECBINFHSA-N 252.318 0.328 0 40 CCAB Cn1cnc(C(=O)N2CCC3(CCC(=O)NC3)CC2)c1 108532592 LUKVBZNEASSOBZ-UHFFFAOYSA-N 276.340 0.553 0 40 CCAB O=C(CCNS(=O)(=O)c1ccccc1)Nc1ncn[nH]1 26263580 VVABIIKKUZDDBO-UHFFFAOYSA-N 295.324 0.112 0 40 CCAB CCCCNC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O 3544130 LSBMLWDCLZERDN-UHFFFAOYSA-N 295.339 0.636 0 40 CCAB CC[C@@H](C)NC(=O)Cn1nnc2ccccc2c1=O 3617834 DELLPYKREKGMMN-SECBINFHSA-N 260.297 0.706 0 40 CCAB NS(=O)(=O)Cc1cccc(NC(=O)c2cnsn2)c1 71185713 QGBCRVSJSDJWHL-UHFFFAOYSA-N 298.349 0.579 0 40 CCAB O=C(NCCO)c1c(O)n2c3c(cccc3c1=O)CCC2 4028879 UVMDUGSWIVJNJG-UHFFFAOYSA-N 288.303 0.375 0 40 CCAB O=C(Cn1nnc(-c2cccc(F)c2)n1)NC1CC1 5089004 IPVZAJWWUXIVDZ-UHFFFAOYSA-N 261.260 0.758 0 40 CCAB CCN(C)CCNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 65414398 QWOCVRHTOZMZGX-LBPRGKRZSA-N 293.367 0.696 0 40 CCAB CN1CC[C@H](CNC(=O)Cn2ccc(C(F)(F)F)n2)C1 66652314 OOOMDPIZIANYMO-SECBINFHSA-N 290.289 0.970 0 40 CCAB CCC(=O)NCCNC(=O)C(Cl)(Cl)Cl 9426206 BYUZFSWASZASOZ-UHFFFAOYSA-N 261.536 0.999 0 40 CCAB Cc1nccn1-c1cc(CNC(=O)c2c[nH]c(=O)[nH]2)ccn1 71851694 MHSNYNSSGXDNOA-UHFFFAOYSA-N 298.306 0.522 0 40 CCAB CC(C)N(C)CC(=O)N[C@H]1CCc2nccn2C1 72278698 QEULKYZUXJIKIY-NSHDSACASA-N 250.346 0.654 0 40 CCAB COC(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ncc[nH]1 97048351 HNCVDQFTMYLZRP-RKDXNWHRSA-N 251.286 0.615 0 40 CCAB O=C1[C@H](n2ncsc2=O)CCN1CC(F)(F)F 97102579 KMHYXNZRHGYHAY-RXMQYKEDSA-N 267.232 0.641 0 40 CCAB CC1(COC(=O)[C@H]2CC(=O)N(CC3CC3)C2)COC1 84673697 PVHVSFBLUKGOKS-NSHDSACASA-N 267.325 0.825 0 40 CCAB CCOC(=O)/C=C1/SCC(=O)N1CC(=O)OC 95950808 CHMYNYPZJDGGSL-XBXARRHUSA-N 259.283 0.139 0 40 CCAB Cc1ccc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(=O)[nH]1 75118970 IVBUGZHWLIGIJS-UHFFFAOYSA-N 287.319 0.918 0 40 CCAB NS(=O)(=O)NCCc1cccc2cccnc12 89807972 SWOTXJJEYSHSPY-UHFFFAOYSA-N 251.311 0.570 0 40 CCAB Cc1cccc(OC[C@H](O)CN2CCN(CCO)CC2)c1 22030832 PWVHWUXFIOORMZ-OAHLLOKOSA-N 294.395 0.345 0 40 CCAB CCCC(=O)N1CC2(C1)[C@H](COCC)CCS2(=O)=O 306124591 BTYUEHUWZUREQF-NSHDSACASA-N 289.397 0.839 0 40 CCAB COCc1cc(CC2(NC3CCN(C)CC3)COC2)no1 67897979 QZOPSNCLCAJFGW-UHFFFAOYSA-N 295.383 0.816 0 40 CCAB biogenic,in-vitro Cc1ccc([C@H]2NC(=O)Nc3c2c(=O)n(C)c(=O)n3C)o1 38488438 YCKWPTIBOLNBBW-SECBINFHSA-N 290.279 0.210 0 40 CCAB COc1ncc(CN2CCO[C@@](C)(C(=O)N(C)C)C2)cn1 72379863 SHWYTZGUHVLQNR-CQSZACIVSA-N 294.355 0.164 0 40 CCAB COc1cc2c(c(OC)c1OC)NC[C@@H](CN)[C@@H]2O 217536821 LOPQPMSGVCSHAR-HQJQHLMTSA-N 268.313 0.746 0 40 CCAB CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 217359551 DCAKIWRRWIMBKS-WDEREUQCSA-N 290.385 0.384 0 40 CCAB CNC(=O)c1cccc([C@H]2CN(CCO)CCN2C)c1 72366579 YNDKVUGIOYUMRF-CQSZACIVSA-N 277.368 0.327 0 40 CCAB NCC(=O)NC[C@@H]1CCCN1C(=O)OCc1ccccc1 79392799 AQXWAKLIFDKBSS-ZDUSSCGKSA-N 291.351 0.863 0 40 CCAB COCC(=O)N[C@@H]1CCC(=O)N[C@H]1c1ccc(F)cc1 72397412 PEWANMUMGQOOIJ-RISCZKNCSA-N 280.299 0.908 0 40 CCAB O=C(N[C@H]1C=CS(=O)(=O)C1)OCCCCCCO 40167911 YGZCBBWIILCCCZ-JTQLQIEISA-N 277.342 0.576 0 40 CCAB O=C(C[C@@H]1Cn2ncnc2NC1=O)Nc1cccnc1 40386626 UNMBBTZKQBKTKC-MRVPVSSYSA-N 272.268 0.270 0 40 CCAB O=C(Cc1ccc(F)cc1)N[C@]1(C(=O)O)CCOC1 85852543 OUWRVZOPTQNKFL-CYBMUJFWSA-N 267.256 0.728 0 40 CCAB CC(C)[C@H](c1nc(N(C)C)no1)N1CCCS1(=O)=O 96489304 PDGUGBABCILUQQ-SECBINFHSA-N 288.373 0.868 0 40 CCAB CCn1nccc1C(=O)N1CCC[C@H](C(=O)O)C1 96517456 LLABLNPCTMYSGT-VIFPVBQESA-N 251.286 0.840 0 40 CCAB CCS[C@@H]1CC[C@H](N(C)C(=O)Cn2cnnn2)C1 96432302 RCEJITFSVCLFKQ-VHSXEESVSA-N 269.374 0.806 0 40 CCAB O=C(Cn1cnnn1)N1CCC[C@H](Nc2ccccc2)C1 95427755 RASLIZJJTJOUMG-ZDUSSCGKSA-N 286.339 0.776 0 40 CCAB CCO[C@H]1C[C@H](NC(=O)c2n[nH]c(=O)[nH]2)C1(CC)CC 96454980 XBJSZXRODQWNHY-IUCAKERBSA-N 282.344 0.812 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)CCc2cccnc2)CCO1 257297667 RIJISZAUGKLQOM-AWEZNQCLSA-N 277.324 0.117 0 40 CCAB OC1(CN2CCOC[C@@H]2c2ccn[nH]2)CCOCC1 257253122 JXQXYHPGCYOZAE-GFCCVEGCSA-N 267.329 0.325 0 40 CCAB C[C@@H](NC(=O)C1=NN(C)C(=O)CC1)c1ccncc1 27406963 OAIYFFCRISZRQA-SECBINFHSA-N 260.297 0.867 0 40 CCAB O=C(NCCc1ccccn1)C(=O)NC[C@H]1CCCO1 298088545 GPFQNPOMOLLDIZ-GFCCVEGCSA-N 277.324 0.036 0 40 CCAB COc1ccc([C@H]2CNCCN2CC(=O)O)cc1 675082480 VOLKLYNLZZPUDM-GFCCVEGCSA-N 250.298 0.726 0 40 CCAB CCCc1cc(C(=O)N2CCC(C(N)=O)CC2)[nH]n1 29567623 HNYIHEXACYQEFP-UHFFFAOYSA-N 264.329 0.700 0 40 CCAB CCNC(=O)NC(=O)CN1CCN(c2ccccc2)CC1 35361644 KRDFLIUMKCFHFQ-UHFFFAOYSA-N 290.367 0.654 0 40 CCAB CC(C)(C)OC(=O)NCCCN1C(=O)C=CC1=O 95630316 AFAQYSOTTWXNJN-UHFFFAOYSA-N 254.286 0.826 0 40 CCAB Cc1cc(N2CC(CN(C)S(C)(=O)=O)C2)ncn1 1888844244 JGEAMVJWJJEXPB-UHFFFAOYSA-N 270.358 0.113 0 40 CCAB Cc1cccn2cc(C(=O)N3CC(C(N)=O)C3)nc12 19747667 KQVYDRRDFZUEQK-UHFFFAOYSA-N 258.281 0.200 0 40 CCAB CCNC(=O)N1CC[C@H](NC(=O)CN(C)C(C)C)C1 155205645 YGMFQRBERHDUFZ-NSHDSACASA-N 270.377 0.247 0 40 CCAB Cn1cccc1[C@H](O)CNC(=O)NC1CCOCC1 225552855 RCFOXIIGVBWEPY-GFCCVEGCSA-N 267.329 0.537 0 40 CCAB COCCNC(=O)COC(=O)c1ccc(O)cc1O 3529484 UMFHCRXXYUPJGF-UHFFFAOYSA-N 269.253 0.017 0 40 CCAB COCCN1C(=O)CCC[C@H]2CN(CC(=O)O)CC[C@H]21 1848356270 AMQXCDDCBNUYIZ-NWDGAFQWSA-N 284.356 0.420 0 40 CCAB COc1ccc(S(=O)(=O)NC2CCNCC2)cc1F 36286043 OESYOIFGGVPFBZ-UHFFFAOYSA-N 288.344 0.865 0 40 CCAB O=C(NCC[C@H](O)c1ccoc1)C(=O)NCc1ccco1 253407501 WMUYPURDFFJBPL-LBPRGKRZSA-N 292.291 0.729 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccc(F)cc1F 5184071 WHGWEUPMABOSPS-UHFFFAOYSA-N 271.267 0.581 0 40 CCAB CC(C)NC(=O)[C@@H]1CCc2c(C(=O)NC3CC3)ncn2C1 2055714846 UYPDLKHIUPOVHA-SNVBAGLBSA-N 290.367 0.862 0 40 CCAB CCOc1ccccc1C(=O)NCCCS(N)(=O)=O 40382464 PSWJLHDEVUSLEK-UHFFFAOYSA-N 286.353 0.494 0 40 CCAB COc1ccc(CCNC(=O)[C@H]2C[C@H](O)CN2)cc1OC 20433913 MPWAULFJVFYTEV-NWDGAFQWSA-N 294.351 0.085 0 40 CCAB O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 298667 NDEDMCKHRVZXGD-UHFFFAOYSA-N 284.319 0.799 0 40 CCAB O=C(O)C1=C[C@@H](c2ccc3c(c2)OCO3)n2nnnc2N1 101675459 UXWTUYZRVJPNRM-QMMMGPOBSA-N 287.235 0.385 0 40 CCAB CN(C)C(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 102382774 PQVCPRQEKNGUQH-UKJIMTQDSA-N 276.336 0.662 0 40 CCAB CC(C)[C@@H](C)NC(=O)C1CCN(S(C)(=O)=O)CC1 22506174 GKSMVXAPRUJHPC-SNVBAGLBSA-N 276.402 0.819 0 40 CCAB COC(=O)C1=C(N)OC(OC)=C(C#N)[C@H]1c1ccncc1 125763 LZLBKTNSCIXRDP-SNVBAGLBSA-N 287.275 0.920 0 40 CCAB CC[C@@H](C)NS(=O)(=O)c1ccc(-n2cnnn2)cc1 416466 BOBNHARIXCYBAZ-SECBINFHSA-N 281.341 0.739 0 40 CCAB Cc1cc(NC(=O)CSc2nncn2N)no1 1223049 OQAJNXSMFNMQAL-UHFFFAOYSA-N 254.275 0.019 0 40 CCAB CC(C)NC(=O)[C@H](C)N1CCC(N2CCCC2=O)CC1 69325914 IVRQOYAWYNSGFP-LBPRGKRZSA-N 281.400 0.986 0 40 CCAB O=C(NCc1cccnc1)C(=O)NCc1ccccn1 4116529 LZTRZGFJOLVNCY-UHFFFAOYSA-N 270.292 0.409 0 40 CCAB COC[C@H](OC)[C@H]1O[C@@H](OC)[C@@H](OC)[C@H]1OC 4829150 MWCGWFVDFLEGFY-HPENLJRUSA-N 250.291 0.049 0 40 CCAB CNC(=O)[C@H]1CCC[C@@]12CCN(S(=O)(=O)C1CC1)C2 108528941 KIVWPGFXSIYTQH-YPMHNXCESA-N 286.397 0.717 0 40 CCAB COC(=O)c1nnsc1NC(=O)c1ccncc1 20728943 KEHDOQBJLWCTOX-UHFFFAOYSA-N 264.266 0.972 0 40 CCAB Cc1occc1C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29192052 HMGUDZTUMYKBFR-JTQLQIEISA-N 286.353 0.742 0 40 CCAB O=C(Cn1nc2n(c1=O)CCCCC2)NC1CCCC1 29108336 CANBBRYNFIDNFT-UHFFFAOYSA-N 278.356 0.830 0 40 CCAB CCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 57355878 SXHZMFORKBRGDQ-OLZOCXBDSA-N 262.309 0.721 0 40 CCAB COc1cc(N2C(=O)COCC2=O)cc(OC)c1OC 59474456 NFFDWDAVHMAOHK-UHFFFAOYSA-N 281.264 0.602 0 40 CCAB CC(C)CNC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102970696 CZOAOTJAVZYQJQ-UKJIMTQDSA-N 276.336 0.566 0 40 CCAB O=C(NCc1ccc(F)c(Cl)c1)[C@H]1C[C@@H](O)CN1 53156993 WYEMWIMLVUTQGL-LDYMZIIASA-N 272.707 0.818 0 40 CCAB CCCn1c(N)c(C(=O)CN(CC)C2CC2)c(=O)[nH]c1=O 29912714 IHDSGMKYXXGKOB-UHFFFAOYSA-N 294.355 0.196 0 40 CCAB O=C(NCC[C@@H](O)c1ccoc1)C(=O)Nc1cccnc1 90613175 XGPBVJBGCHCJFD-GFCCVEGCSA-N 289.291 0.853 0 40 CCAB Cc1ccnn1Cc1nc2c3cnn(C)c3ncn2n1 2802227 VPZHHKLVOHMCSR-UHFFFAOYSA-N 268.284 0.564 0 40 CCAB Cc1ccc(N(CC(N)=O)S(C)(=O)=O)cc1Cl 1099323 BWKLGSHDHOLPGA-UHFFFAOYSA-N 276.745 0.900 0 40 CCAB Cc1nn(C)c(C)c1CNC[C@@H]1CN(C)CCO1 105471578 VYXBHMRKXLYQIR-GFCCVEGCSA-N 252.362 0.457 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[C@@H]1C=CCC1 25023453 QGBAQZMTABVACU-GHMZBOCLSA-N 280.324 0.233 0 40 CCAB CCn1cc(NC(=O)NC[C@@H](O)CN2CCCCC2)cn1 43637074 VPRQILNJOPPNIP-CYBMUJFWSA-N 295.387 0.871 0 40 CCAB O=C(NC(=S)N1CCC[C@@H](O)C1)c1ccco1 3265474 CSZHUOPHRWOTSF-MRVPVSSYSA-N 254.311 0.751 0 40 CCAB CN1CCN(CCS(C)(=O)=O)C2(CCCCC2)C1 96455365 XIGHHRYSSCOJRE-UHFFFAOYSA-N 274.430 0.981 0 40 CCAB CCc1ccc(N)cc1S(=O)(=O)N1CCC[C@H](O)C1 35612019 IGAFPRNAZVEXRJ-LBPRGKRZSA-N 284.381 0.977 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccccn1 44457234 URFGWQBDMCCFSB-SECBINFHSA-N 254.311 0.246 0 40 CCAB Cn1nnnc1SC[C@H]1CNC(c2ccccc2)=NO1 57743112 ANHJBERBMSIGNM-SNVBAGLBSA-N 290.352 0.652 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)Nc1c(C)nn(C)c1C 12736887 NCWZGJLAVXWPMZ-MRVPVSSYSA-N 267.333 0.683 0 40 CCAB O=C1CN(C(=O)NCc2ccc3c(c2)OCO3)CCN1 48231115 UGZAYTYBBMZIKZ-UHFFFAOYSA-N 277.280 0.057 0 40 CCAB O=C(Cn1ccc2ccccc21)N[C@H]1CCS(=O)(=O)C1 48758400 BCYTXKRBODRLIH-LBPRGKRZSA-N 292.360 0.945 0 40 CCAB CCCCn1c(S(=O)(=O)[C@@H](C)C(N)=O)nc(C)c1C 49102599 PQKKWGIYKUVNEN-JTQLQIEISA-N 287.385 0.948 0 40 CCAB CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1 4696396 MNIMPSLUVONIJO-VIFPVBQESA-N 256.327 0.408 0 40 CCAB O=C1CSC(NNC(=S)NCc2ccco2)=N1 6606265 ARBMXJCNLQTQFF-UHFFFAOYSA-N 270.339 0.378 0 40 CCAB Nn1c(S)nnc1[C@@H]1COc2ccccc2O1 5731614 SCESYRFXYMDSGI-QMMMGPOBSA-N 250.283 0.793 0 40 CCAB O[C@@H](CN1CCCC[C@@H]1Cn1cccn1)Cn1cccn1 69946527 MDMPEJCURGNABH-CABCVRRESA-N 289.383 0.995 0 40 CCAB CC(C)(O)CN1CCN(C(=O)COC2CCCC2)CC1 71881853 WQRFUYXRJTUVOT-UHFFFAOYSA-N 284.400 0.861 0 40 CCAB COc1ccnc(N2CCN(C[C@@H](C)O)[C@@H](C)C2)n1 71859494 DPWMXEARYIONOI-WDEREUQCSA-N 266.345 0.377 0 40 CCAB COc1ccc(CCn2c(N)cc(=O)[nH]c2=O)cc1 19702703 WKJZMKWGQFKLLJ-UHFFFAOYSA-N 261.281 0.370 0 40 CCAB NC(=O)c1ccc(S(=O)(=O)NCc2ccccn2)cc1 9379229 WPTXLKJTHFLMPR-UHFFFAOYSA-N 291.332 0.659 0 40 CCAB O[C@H](COc1ccccc1)CN1CCCNCC1 64875953 YLOVPWSKOYCSAW-ZDUSSCGKSA-N 250.342 0.722 0 40 CCAB Cn1cc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cn1 89755205 VNABALGDGCCKKK-STQMWFEESA-N 278.356 0.091 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccc(Cl)s2)CCO1 97081856 WFTGLCBQEZINCD-SSDOTTSWSA-N 288.756 0.989 0 40 CCAB Cc1ccc(-c2nc(CNC(=O)Cn3cnnn3)co2)cc1 73302617 DNYZOPLFZRQHPY-UHFFFAOYSA-N 298.306 0.953 0 40 CCAB CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)c2ccco2)O1 95984360 COBNMCRTNDYDDR-GXSJLCMTSA-N 266.297 0.645 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(CCCCO)CC1 95950593 SHBMENSYKBYIHD-CYBMUJFWSA-N 258.406 0.784 0 40 CCAB c1nc(N2CCOCC2)ncc1CNC[C@@H]1CCCO1 62717755 LDLLGLZAGSKCCX-ZDUSSCGKSA-N 278.356 0.582 0 40 CCAB COc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)nn1 409375791 PIHPLAVASCOGDH-MMSPYSMKSA-N 289.291 0.947 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCNC2)c(OC)c1 36286719 NNLUZAHNJQEBDF-SECBINFHSA-N 250.298 0.796 0 40 CCAB NC(=O)[C@@H]1CN(Cn2ccc(-c3ccccc3)n2)CCO1 78772481 ZLTHWMGXPHPIJN-AWEZNQCLSA-N 286.335 0.694 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(CO)CO 218395082 VDWMCMCKOICZOU-QWRGUYRKSA-N 274.313 0.307 0 40 CCAB CC(=O)N1CCC[C@@H]1c1nccnc1CCC(N)=O 72382838 ZKPDLJWPNMCKAR-LLVKDONJSA-N 262.313 0.578 0 40 CCAB CCN1C[C@H](C(=O)Nc2nc(C(C)C)nn2C)CC1=O 78912835 WZFVDWLHWXPPCN-SECBINFHSA-N 279.344 0.745 0 40 CCAB O=C(O)[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccccc1 217979711 ADTUOYSJKFQVGN-MWLCHTKSSA-N 256.279 0.296 0 40 CCAB CC1=C[C@]2(Nc3ccccc3O2)C(C(N)=O)=C(N)O1 40546272 MWQIFYBOZURPAT-CYBMUJFWSA-N 259.265 0.777 0 40 CCAB COc1ccc(NC(=O)C(=O)NCc2ccccn2)cn1 40287757 SPMWICUNMDOGSB-UHFFFAOYSA-N 286.291 0.740 0 40 CCAB Cc1nc(C(=O)NCCSc2ncn[nH]2)co1 225890361 DHSSFVMAJVMPLG-UHFFFAOYSA-N 253.287 0.623 0 40 CCAB CS(=O)(=O)N1Cc2nccn2C[C@H](Cn2cccn2)C1 96067074 OOGFIQBVMRHPCK-LLVKDONJSA-N 295.368 0.171 0 40 CCAB NC(=O)N1CCC2(CC1)CN(c1ncccn1)CCO2 96159062 CGDDNRBGJSTTPI-UHFFFAOYSA-N 277.328 0.227 0 40 CCAB CCc1nnsc1C(=O)N1CCN(C)C(=O)C1(C)C 96461650 MJKPEJOHIHADSU-UHFFFAOYSA-N 282.369 0.793 0 40 CCAB O=C(CN1CC[C@@]2(CCCO2)[C@@H](O)C1)N1CCCC1 257240164 HSIFVSVSFHCUPD-JSGCOSHPSA-N 268.357 0.225 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)CN1CCCC1 257254561 KDQMUHPMXKIVPZ-GFCCVEGCSA-N 278.356 0.714 0 40 CCAB Cc1ccccc1C[C@]1(CO)CN(CCC(N)=O)CCO1 585275443 DZCWBJDKAKSZRT-MRXNPFEDSA-N 292.379 0.476 0 40 CCAB Cc1nc(C(=O)N2CC[C@]3(CCCO3)C(=O)C2)co1 585288977 MAONWVLKCGIPCC-CYBMUJFWSA-N 264.281 0.947 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1Cc1cc[nH]n1 585275341 CRUQNTNBZOCBBO-CYBMUJFWSA-N 266.345 0.527 0 40 CCAB COc1ccnc(N2CCN(c3cncc(C)n3)CC2)n1 302091503 HCHOSVAYNYMONN-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB COc1cccc(CN(C)[C@H]2CCS(=O)(=O)C2)n1 72281555 TWLRGRLVXQYYGU-NSHDSACASA-N 270.354 0.709 0 40 CCAB Cc1noc(C)c1CN1CCC(C(=O)NCCO)CC1 95954954 IWXUEIVFOCPQGN-UHFFFAOYSA-N 281.356 0.612 0 40 CCAB CN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21 96246443 VZZPBFPZXBOOGC-MNOVXSKESA-N 252.339 0.903 0 40 CCAB NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1 12396818 SREUDGMLKKFVCV-UHFFFAOYSA-N 276.252 0.154 0 40 CCAB Cc1cnc(C(=O)N2CC(n3cc(C4CC4)nn3)C2)cn1 585149152 IBELAOKRHVLUSX-UHFFFAOYSA-N 284.323 0.951 0 40 CCAB CN(C)c1ccc(C(=O)N2C[C@H]3C[C@H]2CS3)nn1 585149474 WGAPRXKUEJZPRT-DTWKUNHWSA-N 264.354 0.873 0 40 CCAB Cn1cnc(N2[C@H]3CC[C@H]2c2c[nH]nc2C3)cc1=O 1776008844 QILKWPZYSGXBBX-KWQFWETISA-N 257.297 0.770 0 40 CCAB CN1C[C@@]2(COCC1=O)CN(Cc1nccs1)CCO2 2037980705 FSNRAFNZUODEDK-ZDUSSCGKSA-N 297.380 0.203 0 40 CCAB O=C(c1ccc2nsnc2c1)N1CCOC[C@@H]1CO 85469671 CUCGHVVMMKKWRW-VIFPVBQESA-N 279.321 0.525 0 40 CCAB Cc1nc(C)c(CN2CCC3(CC2)NC(=O)NC3=O)s1 336824946 WOLVPCTZGKOPKL-UHFFFAOYSA-N 294.380 0.934 0 40 CCAB Cn1c(-c2ccccn2)nn(CCNC(=O)C2CC2)c1=O 38533238 KCFUNBNMKXXIOD-UHFFFAOYSA-N 287.323 0.170 0 40 CCAB CCN1C(=O)C(=C(C)NC)C(=O)N(CC)C1=S 20028342 ITDBELPCKOOZCS-UHFFFAOYSA-N 255.343 0.475 0 40 CCAB COc1ccccc1C1(CNC(=O)[C@H]2CNC(=O)N2)CC1 89473516 CEBANMQFNVCNQT-LLVKDONJSA-N 289.335 0.524 0 40 CCAB O=C(NCCN1CCCCC1)[C@H]1CCS(=O)(=O)C1 36391924 VMOXQENCTHFILY-NSHDSACASA-N 274.386 0.023 0 40 CCAB CCc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1 558151 VMLWTYDMWMADBL-UHFFFAOYSA-N 290.352 0.899 0 40 CCAB O=C1CNC(=O)N1CCn1nnc(-c2cccc(F)c2)n1 31737229 RJTIEQVFIQFVQR-UHFFFAOYSA-N 290.258 0.031 0 40 CCAB Cc1cccn(C(=O)C(=O)n2cccc(C)c2=N)c1=N 4991651 QJUWEDGRTZEWGY-UHFFFAOYSA-N 270.292 0.846 0 40 CCAB CC(=O)N[C@@H](C(=O)NCc1c(C)cc(C)[nH]c1=O)C(C)C 7118313 PBJUUQCEQDZKBO-CYBMUJFWSA-N 293.367 0.769 0 40 CCAB Cc1cc(NC(=O)CN2C[C@@H](C)OC[C@@H]2C)n(C)n1 28984781 QDKQUCUZQLIMTO-WDEREUQCSA-N 266.345 0.776 0 40 CCAB NC(=O)c1nc(COc2ccc3c(c2)OCO3)no1 20745423 CWLQQNBKZWASIA-UHFFFAOYSA-N 263.209 0.476 0 40 CCAB Oc1cc(CSc2ncccn2)nc2ncnn12 8990540 HLFOJIZLAAECNU-UHFFFAOYSA-N 260.282 0.912 0 40 CCAB COC[C@H](C)NC(=O)Cn1cnc2sccc2c1=O 8988498 ZOJCGWPQIYCGHF-QMMMGPOBSA-N 281.337 0.609 0 40 CCAB CC[C@@H](CNC(=O)Cn1ccccc1=O)N1CCCC1 42499863 UWCYVQGGFHEUHL-ZDUSSCGKSA-N 277.368 0.839 0 40 CCAB COC(=O)[C@H]1[C@@H]2[C@H]3C4[C@H]3[C@@H]([C@H]1C(=O)OC)[C@@H]1[C@H]2C41C 104281375 VUBLRNDLIUQCSP-CBYVQLEMSA-N 262.305 0.953 0 40 CCAB O=C(NC1CC1)c1nc(Cn2cc(Cl)cn2)no1 12428314 RHCOZVOHOVRZND-UHFFFAOYSA-N 267.676 0.860 0 40 CCAB CCCn1nnc2c(C(=O)N3CCCCC3)ncn2c1=O 1414596 MMUKNLQODPJZHZ-UHFFFAOYSA-N 290.327 0.322 0 40 CCAB COC(=O)c1cccc(NC(=O)[C@@H](C)NC(N)=O)c1 25261748 DEYLFFJCMLRAPN-SSDOTTSWSA-N 265.269 0.469 0 40 CCAB O=C1COc2ccc(C(=O)Nc3cn[nH]c3)cc2N1 35237695 CUVNQIHUQNNYSQ-UHFFFAOYSA-N 258.237 0.993 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC1CCC1 26146472 XWZAJDYIAMYSII-UHFFFAOYSA-N 287.319 0.606 0 40 CCAB O=C1CN(C(=O)CCc2ccccc2F)CCN1 12973766 RBOUINVJMRNSRA-UHFFFAOYSA-N 250.273 0.717 0 40 CCAB CCN1CCN(C(=O)[C@H](C)N[C@@H](C)Cn2cccn2)CC1 69443342 DQVJJMAKXBWVBF-KBPBESRZSA-N 293.415 0.414 0 40 CCAB CCN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cnn(C)c1 70272730 BSGFYDZTLSLFCP-MWLCHTKSSA-N 251.286 0.804 0 40 CCAB in-vitro CC[C@H](C)[C@H](NC(=O)N1CCC(C(N)=O)CC1)C(=O)OC 13554521 ZNBLYSXHHIFPCH-ONGXEEELSA-N 299.371 0.481 0 40 CCAB COc1cc(CN2CCNC(=O)C2)cc(OC)c1O 6169993 BUIXLKUPNFRNFC-UHFFFAOYSA-N 266.297 0.341 0 40 CCAB Cc1noc(N)c1C(=O)O[C@H](C)C(=O)NCC(F)(F)F 14676376 OZFCSCALGBDCSR-RXMQYKEDSA-N 295.217 0.789 0 40 CCAB COc1cc(C=O)ccc1OCC(=O)NC(N)=O 19435250 GYIHKZAQSNSUIG-UHFFFAOYSA-N 252.226 0.081 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CCO[C@@H](CC(=O)O)C1 91292449 MMICHUCRCSRMLZ-NSHDSACASA-N 295.339 0.282 0 40 CCAB Cn1cc(N2CC[C@H](NCc3cc[nH]c3)C2=O)cn1 86254574 QVUPFHYPLXZIBI-LBPRGKRZSA-N 259.313 0.643 0 40 CCAB Nc1ccccc1C(=O)NCCNC(=O)c1ccncc1 9423761 MAYRATIEKVMTDP-UHFFFAOYSA-N 284.319 0.824 0 40 CCAB CN1CC[C@@H](N2CCC(OCCN3CCCC3)CC2)C1=O 83877456 MSLPMJGBEZXIGK-OAHLLOKOSA-N 295.427 0.794 0 40 CCAB Cc1cc(S(=O)(=O)N[C@H]2CCC(=O)NC2)ccc1F 71909472 MGQTZRMCHHSPOF-VIFPVBQESA-N 286.328 0.691 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)COc2cccnc2)CC1 72269901 BDINWFOPQCMICJ-ZDUSSCGKSA-N 293.367 0.376 0 40 CCAB C[C@H](OCCCNC(=O)[C@@H]1CNC(=O)N1)c1ccccc1 89905747 UQQHDJMRHMIYTO-AAEUAGOBSA-N 291.351 0.952 0 40 CCAB CC(=O)N[C@@H](C(=O)N[C@H]1CCc2nccn2C1)C(C)C 97197689 VZTJPZSKYBPCIX-WCQYABFASA-N 278.356 0.475 0 40 CCAB O=C(O)[C@@H](c1ccccc1)N1C(=O)c2nccnc2C1=O 72323990 IHUIHFKBCYOUMW-LLVKDONJSA-N 283.243 0.899 0 40 CCAB Cc1cc(NC(=O)C(=O)NCCc2ccoc2)no1 90607429 BFHXCAISYBUGHO-UHFFFAOYSA-N 263.253 0.873 0 40 CCAB Cc1noc(CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1 78241691 ZOEVGZJGEWKYRD-JTQLQIEISA-N 293.371 0.163 0 40 CCAB Cc1cc(S(=O)(=O)N(C)C[C@H](O)CO)c(F)cc1F 95455686 MKYQWLJHNDMLIK-QMMMGPOBSA-N 295.307 0.247 0 40 CCAB NC(=O)CN1CCCN(C(=O)C2=CCCC2)CC1 95415210 FQTKKNBROQPIHY-UHFFFAOYSA-N 251.330 0.116 0 40 CCAB Cn1c2cc(Cl)ccc2c2nc(O)n(N)c(=O)c21 408712484 RSVLZDRMUPFILK-UHFFFAOYSA-N 264.672 0.961 0 40 CCAB Cc1nnc(SCC(=O)N2CCN(C)CC2)s1 35183236 KWVLGMOEBCPAIQ-UHFFFAOYSA-N 272.399 0.713 0 40 CCAB CC(C)c1nnnn1CC(=O)N1C[C@H](C)O[C@H](C)C1 79874424 NLEBAPTXGOTZRK-AOOOYVTPSA-N 267.333 0.432 0 40 CCAB COCCc1nnc(NC(=O)c2cc(C)on2)o1 75154677 VHHTZTAAMCMZMN-UHFFFAOYSA-N 252.230 0.807 0 40 CCAB CC(=O)N(C)C[C@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 79417879 YHKFGTJOXSSYSB-NEPJUHHUSA-N 255.362 0.297 0 40 CCAB CC(C)C(=O)Nn1ccc2c(nnc3ccnn32)c1=O 40388123 GMGXWKWWWWPSFD-UHFFFAOYSA-N 272.268 0.165 0 40 CCAB CN(c1ccccc1C(=O)NC1CC1)S(C)(=O)=O 47080678 HJXJFNFXELXVHU-UHFFFAOYSA-N 268.338 0.975 0 40 CCAB O=C1CCCN1C1CCN(S(=O)(=O)C2CC2)CC1 90603620 SLRSWUVVYGYFDW-UHFFFAOYSA-N 272.370 0.565 0 40 CCAB CN(C)C(=O)C[C@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2O1 96216075 AUGXLDIZGAWTFT-BFHYXJOUSA-N 292.383 0.488 0 40 CCAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC[C@H]1CCCO1 247746995 RVUDDSNVRBPGDE-IJLUTSLNSA-N 292.335 0.233 0 40 CCAB Cc1nc(Cl)cc(N[C@H]2CCC(=O)NC2=O)n1 90019916 NCKBJOMITVNMSY-LURJTMIESA-N 254.677 0.656 0 40 CCAB CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1CCCC[C@@H](O)[C@@H]1O 585290726 VUCURMYTPWLMLB-AZTXLIBOSA-N 293.367 0.556 0 40 CCAB C[C@H](CNC(=O)c1cnn(C)c1)CN1CCCC1 55539394 ZIYUWCZMVUHUHN-LLVKDONJSA-N 250.346 0.882 0 40 CCAB COCCc1nnc(NC(=O)c2cn(C)nc2OC)o1 70635622 GFOIFRCQOFJFLR-UHFFFAOYSA-N 281.272 0.253 0 40 CCAB CCc1nc(Cn2cncc(Br)c2=O)no1 90764885 JLPFTQJLGCIHBZ-UHFFFAOYSA-N 285.101 1.000 0 40 CCAB O=C(O)CC[C@@H](NC[C@@H](O)COc1ccccc1)C(=O)O 5604090 HDJZTXKMGAZXGD-ZYHUDNBSSA-N 297.307 0.334 0 40 CCAB COCCCNS(=O)(=O)c1ccc(CCN)cc1 11849323 LRSSPRGNLSJYLC-UHFFFAOYSA-N 272.370 0.503 0 40 CCAB O=C(NCCO)c1nc(-c2ccc(F)cc2)no1 12406599 IOPPLLJZEHKGQD-UHFFFAOYSA-N 251.217 0.598 0 40 CCAB CC[C@H](C)NC(=O)c1c(O)nc2sccn2c1=O 16689987 IWCXSJIGLPIAHG-LURJTMIESA-N 267.310 0.990 0 40 CCAB CNC(=O)c1cc2c(nc1N)CCN(C(=O)CC(C)C)C2 19700661 YKWCUXQKAUUKDX-UHFFFAOYSA-N 290.367 0.954 0 40 CCAB Cc1nccc([C@]2(C)CN(S(C)(=O)=O)CCO2)n1 205674475 REJKQMXOYSKRLJ-NSHDSACASA-N 271.342 0.292 0 40 CCAB CCOC(=O)[C@@H]1CS[C@H](c2c(CO)cnc(C)c2O)N1 13214940 LHRDSMYOJHQUCW-JOYOIKCWSA-N 298.364 0.855 0 40 CCAB CC1(C)C(=O)N(CC(=O)NCCO)c2ccccc21 57355611 NAXFLDTXRSHGPS-UHFFFAOYSA-N 262.309 0.419 0 40 CCAB COC[C@@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)Cc2cn(C)nc21 1142640369 WZSLYOPXPNNAAY-WUHRBBMRSA-N 291.351 0.385 0 40 CCAB CN(C)CCN1CCO[C@@H]2CCN(C(=O)C3CC3)CC[C@H]21 2055746327 PCJHQPLOCQIORS-HUUCEWRRSA-N 295.427 0.650 0 40 CCAB Cc1cccc(N2CN(CCO)CNC2=S)c1 20189023 VIUIPLOZQOAMKI-UHFFFAOYSA-N 251.355 0.899 0 40 CCAB CC(=O)NC(C)(C)C(=O)N1C[C@H](C)[C@@H](N(C)C)C1 78894841 WKYPNYYQRMSIHS-ONGXEEELSA-N 255.362 0.310 0 40 CCAB COC(=O)CC(C)(C)NCCN1C(=O)NC(C)(C)C1=O 79109503 AUNROHZEHRHUSM-UHFFFAOYSA-N 285.344 0.248 0 40 CCAB Cc1cc(CN2CCN(C[C@H](C)O)[C@@H](C)C2)on1 106840904 OTAGCMFUTLVUOQ-RYUDHWBXSA-N 253.346 0.870 0 40 CCAB C[C@@H](OC(=O)c1cc(Cl)c[nH]1)C(=O)N1CCNC1=O 25200793 KDJNYXITCMYTLB-ZCFIWIBFSA-N 285.687 0.765 0 40 CCAB CCc1ccc(C(=O)NCCNS(C)(=O)=O)cc1 44024727 TXFZJAQUNNTKMZ-UHFFFAOYSA-N 270.354 0.528 0 40 CCAB C/C=C\C=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O 104203211 BLJUUFICOYJFEX-LGNVPCFMSA-N 254.289 0.249 0 40 CCAB Cc1cc(N2CCC(NS(C)(=O)=O)CC2)nc(C)n1 44714578 GEILRHGCXSTGRI-UHFFFAOYSA-N 284.385 0.611 0 40 CCAB Cc1nc2ncc(C(=O)N3CCOCC3)c(C)n2n1 10382337 YPSLPZROPMRNOD-UHFFFAOYSA-N 261.285 0.214 0 40 CCAB NC(=O)COc1ccc(C(=O)Nc2ccc[nH]c2=O)cc1 58157938 WEZDRSDEODAZGA-UHFFFAOYSA-N 287.275 0.491 0 40 CCAB COC[C@H](C)NC(=O)Cc1n[nH]c(=O)c2ccccc12 10109355 JVAFEEWYRKUPRL-VIFPVBQESA-N 275.308 0.617 0 40 CCAB COC(=O)CNC(=O)COC(=O)c1ccc(Cl)nc1 3308060 PCWGNVWKINKWLX-UHFFFAOYSA-N 286.671 0.181 0 40 CCAB CC(=O)NCCCNC(=O)NC[C@@H]1Cc2ccccc2O1 28407221 OIMOKYOMOSSSOZ-ZDUSSCGKSA-N 291.351 0.816 0 40 CCAB COCCNc1c(NCc2ccco2)c(=O)c1=O 101690194 GAAPKRUJZJBKTO-UHFFFAOYSA-N 250.254 0.546 0 40 CCAB O=C(NCCSC(F)(F)F)[C@@H]1CCS(=O)(=O)C1 48331625 HANQUWOPBDTBOD-ZCFIWIBFSA-N 291.316 0.790 0 40 CCAB NC(=O)N[C@H]1CCN(C(=O)CCC(=O)c2ccccc2)C1 95447604 UOAYXTQSSMOSEU-LBPRGKRZSA-N 289.335 0.919 0 40 CCAB CCOC(=O)c1ccc(NC(=O)CN2CCNCC2)cc1 23291872 RHPUBWQTPISOKL-UHFFFAOYSA-N 291.351 0.707 0 40 CCAB CC(C)(CO)NCCS(=O)(=O)c1ccccc1 71834707 CTXSPKHFIIUPTQ-UHFFFAOYSA-N 257.355 0.821 0 40 CCAB CCOC(=O)c1nc2c(N)nc(SC)nc2[nH]c1=O 6533531 CVJCPMGJWJTZGU-UHFFFAOYSA-N 281.297 0.194 0 40 CCAB CCCn1c(C(=O)O)cc2c(=O)n(C)c(=O)n(C)c21 19943975 FERLIHFSJYFMMP-UHFFFAOYSA-N 265.269 0.147 0 40 CCAB in-vitro C[C@@H](O)[C@@H]1NC(=S)N(Cc2ccccc2)C1=O 4834153 KVDJXZDCHLLMMB-SCZZXKLOSA-N 250.323 0.653 0 40 CCAB CC[C@H](C)[C@H](CO)NC(=O)C(=O)N[C@H](CO)[C@H](C)CC 4996416 LPWFXIFNLFUAHS-BKUVIOGVSA-N 288.388 0.033 0 40 CCAB CCC[C@@H]1NC(=O)N(Cc2nsc(N(C)C)n2)C1=O 84740561 DEWRHVFFYIYMPG-ZETCQYMHSA-N 283.357 0.825 0 40 CCAB CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 67321051 SSHYSBNAENVMPN-UHFFFAOYSA-N 277.367 0.975 0 40 CCAB Nc1nc(N)nc(Cn2cc(C(F)(F)F)ccc2=O)n1 15572960 FGOFUMVUABXWQJ-UHFFFAOYSA-N 286.217 0.265 0 40 CCAB O=C(NCc1ccccc1OC1CCC1)c1n[nH]c(=O)[nH]1 72288013 LMPWKNSNXDCXND-UHFFFAOYSA-N 288.307 0.959 0 40 CCAB CC(=O)c1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1 8190462 GOOCAZDGVGHJAN-UHFFFAOYSA-N 289.291 0.722 0 40 CCAB CC(C)(C)OC(=O)N1CCCn2nnc(CO)c2C1 91303672 QCLNGWUNMVHGGS-UHFFFAOYSA-N 268.317 0.911 0 40 CCAB COCCCN1CCN(c2ccnc(C)n2)CC1 97135277 NVPPKFUANNQAGO-UHFFFAOYSA-N 250.346 0.944 0 40 CCAB COC(=O)c1cc(OC(=O)c2cccnc2)n(C)n1 408553298 NPMVVKLUWCNHDA-UHFFFAOYSA-N 261.237 0.821 0 40 CCAB Cc1cccnc1NC(=O)Cn1nc2ccccn2c1=O 75122077 QDBOBOGKMJPWKG-UHFFFAOYSA-N 283.291 0.838 0 40 CCAB Cc1cc(C(=O)OCCn2ccccc2=O)ncn1 89600837 FUKFFUHIOGHGQS-UHFFFAOYSA-N 259.265 0.804 0 40 CCAB C[C@@H](CNC(=O)C(=O)NCCCN(C)C)c1ccccc1 408706657 BYGMTRFPUMJNHO-ZDUSSCGKSA-N 291.395 0.974 0 40 CCAB CCCc1nnsc1C(=O)NC[C@@](C)(O)COC 70643878 DQTMLOANKSNEAD-LLVKDONJSA-N 273.358 0.618 0 40 CCAB O=CN1CCC[C@H]1c1cccnc1N1CCNCC1 72216329 UZRNJBIRWYBYDR-ZDUSSCGKSA-N 260.341 0.785 0 40 CCAB CCN1CCC[C@@H](NC(=O)N[C@@H](C)C(=O)N(C)C)C1 189979636 WMKRAOUPSVOTDW-WDEREUQCSA-N 270.377 0.247 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1 218357363 UNDICQXCDFAAKR-WZRBSPASSA-N 284.333 0.569 0 40 CCAB Cc1c[nH]nc1[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1 72385608 JISNMMUHAUVBMI-JTQLQIEISA-N 287.323 0.821 0 40 CCAB CCOCCCNC(=O)CN1C(=O)N[C@H](C(C)C)C1=O 40005783 OYBJOHJJSXPMRD-LLVKDONJSA-N 285.344 0.106 0 40 CCAB COCCNC(=O)C(=O)Nc1cc(C(=O)O)ccc1C 49547362 KALQJTBWVFCZHC-UHFFFAOYSA-N 280.280 0.394 0 40 CCAB O=C(NC[C@]1(O)CCOC1)c1ccc(Br)o1 229689220 ZUXPUIJYMXRLLG-SNVBAGLBSA-N 290.113 0.923 0 40 CCAB COc1ccc(CCC(=O)N[C@@H]2C[C@@H](CO)[C@H](O)C2)cc1 85469172 WJYKHZHVDJWFHN-GZBFAFLISA-N 293.363 0.876 0 40 CCAB O=C(O)c1cc(=O)n(-c2ccccc2F)c(=O)[nH]1 222648991 PQBKBNCWCJFBHB-UHFFFAOYSA-N 250.185 0.363 0 40 CCAB CC(C)[C@](C)(O)CNS(=O)(=O)CCN1CCCC1 192700243 JRGXKEMKCBEKGK-GFCCVEGCSA-N 278.418 0.409 0 40 CCAB CCC(=O)N1CCN(C(=O)Cn2cc(C)cn2)CC1 84718663 YTGONWHPTYBUNM-UHFFFAOYSA-N 264.329 0.272 0 40 CCAB CC(C)N1C[C@@H](NC(=O)c2cnccn2)[C@@H]2OCCC[C@@H]21 96186913 VHFVTFURVNWULZ-RDBSUJKOSA-N 290.367 0.847 0 40 CCAB C[C@H](CCn1cccn1)NCC1(O)CCOCC1 97234803 LWCKSSPCIHPPEL-GFCCVEGCSA-N 253.346 0.793 0 40 CCAB Cn1cc(C(=O)N2CC3(CCN(c4ncccn4)C3)C2)cn1 96070845 KVGSSCBGQJRZEO-UHFFFAOYSA-N 298.350 0.563 0 40 CCAB O=C1N[C@@](O)(C(F)(F)F)C[C@@](O)(C(F)(F)F)N1 95917876 ADRWILLWLBACGF-ZXZARUISSA-N 268.113 0.191 0 40 CCAB CN(C)Cc1nn(C)c2c1CN(c1ncccn1)C2 96084463 UAQPUZXQHWGLMA-UHFFFAOYSA-N 258.329 0.792 0 40 CCAB C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCNCC1 96523432 FRHRHZCLFOSXNH-VIFPVBQESA-N 271.361 0.768 0 40 CCAB COCCN1C[C@H]2O[C@H](C[C@H]2C(=O)Nc2cccnc2)C1 247823597 DZAHLOQKXWUVDR-MGPQQGTHSA-N 291.351 0.756 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccncc2)CCN1C(C)C 257199720 AAPDLQMKKBLJJD-ZDUSSCGKSA-N 290.367 0.362 0 40 CCAB O=C(c1ccc(O)nc1)N1CC[C@H](c2ncon2)C1 253537691 JGAAOBYHONIUGG-VIFPVBQESA-N 260.253 0.800 0 40 CCAB O=C(CN1CCC2(CC1)OCCC[C@H]2O)N1CCCC1 257272469 NCNXDALNZSFLMT-CYBMUJFWSA-N 282.384 0.615 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)c3cccnc3)C[C@@H]21 108533067 UTRVVNFSAGVYNR-STQMWFEESA-N 261.325 0.627 0 40 CCAB COCCC(=O)N1Cc2ncn(C)c2C[C@H]1COC 585094887 SDUQJSKASWTIBR-JTQLQIEISA-N 267.329 0.356 0 40 CCAB C[C@@H](C(=O)Nc1cnn(C)c1)n1nc2c(cc1=O)CCC2 585150574 SKUQIVWSHVJNOK-VIFPVBQESA-N 287.323 0.665 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1coc(C)n1 585275847 ALMSTNPNHDHFOC-CQSZACIVSA-N 295.339 0.740 0 40 CCAB CC(C)N1Cc2ccnn2[C@H](CNS(C)(=O)=O)C1 585111929 JIZRJXFCHYVNIS-LLVKDONJSA-N 272.374 0.197 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)Nc1ccccc1 48904851 SQAKJVVNDKYLJE-UHFFFAOYSA-N 256.327 0.907 0 40 CCAB CN(C)C[C@H](NC(=O)c1nonc1N)c1ccccc1 19581806 BORKJJBAPUUVFB-JTQLQIEISA-N 275.312 0.685 0 40 CCAB COc1ccc(CCN2CCN([C@@H](C)C(N)=O)CC2)cc1 58175324 REDJPFDUXNQPJN-ZDUSSCGKSA-N 291.395 0.729 0 40 CCAB C[C@@H](C(=O)NCCc1ccsc1)S(C)(=O)=O 40120333 JRRDNFJJYROFCF-QMMMGPOBSA-N 261.368 0.840 0 40 CCAB CC(=O)c1cn(C[C@@H]2CCCCO2)c(=O)n(C)c1=O 83862102 KIEYTRAYIBPNTI-JTQLQIEISA-N 266.297 0.319 0 40 CCAB COCC(=O)N1CC[C@@H](Oc2cncc(OC)n2)C1 225392294 AWOMFCCCQVLIDE-SECBINFHSA-N 267.285 0.111 0 40 CCAB Cc1ccc(NC(=O)C(=O)NCCCO)c(C)c1 5184353 XFPUOBVKKXJLIC-UHFFFAOYSA-N 250.298 0.741 0 40 CCAB CN(C)CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 5719546 CWALOFVVNJBARB-ZRUFSTJUSA-N 253.298 0.614 0 40 CCAB COCCNC(=O)CSc1nnc(-c2ccco2)n1C 5862773 VQNDVNCDZLKXGQ-UHFFFAOYSA-N 296.352 0.930 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCC(C(N)=O)CC1 7448605 DVLCHVKMGLPNAI-DGCLKSJQSA-N 281.400 0.879 0 40 CCAB COc1cccc(NC(=O)CN(CC(N)=O)C(C)C)c1 8532629 AQTDGABXRAMKHH-UHFFFAOYSA-N 279.340 0.829 0 40 CCAB CC(C)(C)C(=O)NCCC(=O)N1CCC[C@@H](C(=O)O)C1 37435923 KYTQZERJPXZPQT-SNVBAGLBSA-N 284.356 0.862 0 40 CCAB CC(=O)N1c2ccccc2[C@]2(O)NC(=S)N(C)[C@H]12 141027 YHDNSGJWWLLXGY-ZYHUDNBSSA-N 263.322 0.344 0 40 CCAB CC(C)NC(=O)[C@H]1CCc2c(C(=O)NC3CC3)ncn2C1 2055714845 UYPDLKHIUPOVHA-JTQLQIEISA-N 290.367 0.862 0 40 CCAB Cn1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)n1 36610916 GOHXWMJBMFXTBN-MKHNBGRSSA-N 261.281 0.882 0 40 CCAB CN(CC(N)=O)CC(=O)Nc1cc(F)cc(F)c1 40119081 RJUQMPOIBASWSP-UHFFFAOYSA-N 257.240 0.320 0 40 CCAB CC(=O)N1CCN(C(=O)c2cccc3cn[nH]c23)CC1 30822247 NAICHGDXNOOHDH-UHFFFAOYSA-N 272.308 0.867 0 40 CCAB COC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 100639117 UNDOQJAZRSVHNE-ONGXEEELSA-N 288.259 0.412 0 40 CCAB CCS(=O)(=O)n1nc(-c2ccccc2)nc1N 350272 GEIMODJOWYTODX-UHFFFAOYSA-N 252.299 0.725 0 40 CCAB COCC[C@H](NC(=O)[C@@H]1Cc2ccccc2O1)C(=O)O 52783875 FZYNPZAFCLJKQY-JQWIXIFHSA-N 279.292 0.596 0 40 CCAB CC1=C(C(N)=O)[C@H](c2ccncc2)N2N=CNC2=N1 71290 RJTOZNKQVTXOCY-JTQLQIEISA-N 256.269 0.100 0 40 CCAB CN(C)CCN1CCN(C(=O)c2ccccn2)CC1 55196987 CSBCIHKSVSZRAH-UHFFFAOYSA-N 262.357 0.401 0 40 CCAB C[C@@H](C(=O)N(C)C1CCCCC1)N1CCN(CCO)CC1 43305498 WLSOEUMPDSSQGC-AWEZNQCLSA-N 297.443 0.776 0 40 CCAB O=C(O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2150851 OWFOEFGESDNNNR-WDEREUQCSA-N 262.309 0.742 0 40 CCAB C[C@H](NC(=O)[C@H](C)n1cnc2ccccc2c1=O)C(=O)O 2160856 XAAGBWLOWRMRNI-IUCAKERBSA-N 289.291 0.547 0 40 CCAB COC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O 3010435 VKFDJBFIVUKVCL-MFKMUULPSA-N 292.335 0.412 0 40 CCAB O=C(O)C[C@@H]1C(=O)NN=C2c3ccccc3N=CN21 3358617 QDRRNEPXWQBULK-SECBINFHSA-N 258.237 0.297 0 40 CCAB COc1cc(C)c(S(=O)(=O)N(C)CCO)c(C)c1 36175029 KUYJLNYSZBAZNG-UHFFFAOYSA-N 273.354 0.925 0 40 CCAB COc1ccccc1CNC(=O)N[C@@H]1CCC(=O)NC1 58308171 YBGKXIMCBDLRTJ-LLVKDONJSA-N 277.324 0.773 0 40 CCAB CC[C@H](C)NC(=O)CCNC(=O)c1ccc2[nH]nnc2c1 58324909 DCMCPXPXEMGANY-VIFPVBQESA-N 289.339 0.993 0 40 CCAB COCCn1cnn(CN(C)Cc2cnn(C)c2)c1=S 36397956 LBBRMWPJQJQNQP-UHFFFAOYSA-N 296.400 0.883 0 40 CCAB CCc1noc(CN2C(=O)N[C@@]3(CCSC3)C2=O)n1 29136707 GNVCGAAXLCCIJQ-LLVKDONJSA-N 282.325 0.560 0 40 CCAB CN1CC[C@]2(CCCN(S(=O)(=O)C3CC3)CC2)C1=O 108533059 RRJSKDSPWIIIIR-ZDUSSCGKSA-N 286.397 0.813 0 40 CCAB CN1C(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1=O 104218379 ZECOXEFEVWPVJI-ZYHUDNBSSA-N 286.287 0.177 0 40 CCAB CCc1nnsc1C(=O)NCc1nncn1CC 47021353 SXFBABYBNXCCGB-UHFFFAOYSA-N 266.330 0.642 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N(CC(=O)O)C1CC1 37588562 FZHQBNGAIQHSCV-UHFFFAOYSA-N 251.286 0.726 0 40 CCAB COc1cc(CNCCOCCO)ccc1OCC(=O)O 62716911 UWEYEGOMDKSSQY-UHFFFAOYSA-N 299.323 0.257 0 40 CCAB CN1CCO[C@H](CNC(=O)c2cccc(F)c2)C1 74773202 SGDQFNWTSCHTCL-GFCCVEGCSA-N 252.289 0.886 0 40 CCAB CCc1nnnn1CC(=O)N1CCc2ccccc21 48838253 LLGMDVURVYPJBD-UHFFFAOYSA-N 257.297 0.825 0 40 CCAB CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)CCC 63183445 GBAPJDYHCOGTJY-SNVBAGLBSA-N 283.415 0.625 0 40 CCAB CCCN(CC1CC1)C(=O)COC(=O)C1=NNC(=O)CC1 6274071 IHOYYFBSWCHEMN-UHFFFAOYSA-N 295.339 0.444 0 40 CCAB O=C1CC[C@@H](C(=O)NCCOc2ccc(F)cc2)N1 65593135 VOLGYNZSOLQEGE-NSHDSACASA-N 266.272 0.599 0 40 CCAB O=S(=O)(Cc1nnnn1C1CC1)C[C@@H]1CCCO1 65626464 ZXHUGZAIJYOMSZ-VIFPVBQESA-N 272.330 0.102 0 40 CCAB NC(c1c[nH]c(=O)[nH]c1=O)(C(F)(F)F)C(F)(F)F 19857527 GZXQINNNHWWHCY-UHFFFAOYSA-N 277.124 0.342 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)CCN1 88059531 JHKKIKACEPGZRT-JTQLQIEISA-N 282.365 0.604 0 40 CCAB Cc1cc(=O)oc2cc(OCC(=O)NCCCO)ccc12 6660113 NTAYPZJLTXIAKL-UHFFFAOYSA-N 291.303 0.979 0 40 CCAB biogenic CC1=NN(C(=O)Cn2nccc2C)[C@@](O)(C(F)F)C1 6789997 KNOHQQLTQUZCMT-NSHDSACASA-N 272.255 0.753 0 40 CCAB C[C@H]1CN(C[C@@H]2CCCN2CC(=O)NC2CC2)C[C@@H](C)O1 66378182 UOPWRSSNPLZIBD-GUTXKFCHSA-N 295.427 0.839 0 40 CCAB CNC(=O)Cn1cnc2sc(C)c(C)c2c1=O 7382668 ZJHUWOWDACGEQL-UHFFFAOYSA-N 251.311 0.821 0 40 CCAB NC(=O)CCN(C(=O)COC(=O)C1CC1)c1ccccc1 16118731 PWAWXLFJMIEHKQ-UHFFFAOYSA-N 290.319 0.848 0 40 CCAB Cc1cc(NC(=O)CN2CCn3c(C)nnc3C2)no1 69456299 GECDJPYTFDCMNX-UHFFFAOYSA-N 276.300 0.337 0 40 CCAB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)NCC1CC1 69597808 ADKLQASUSHEHCD-LSDHHAIUSA-N 293.411 0.988 0 40 CCAB O=S(=O)(CCN1CCC[C@@H]1CO)c1ccccc1 69665935 MEPKYPRIHPXIFJ-GFCCVEGCSA-N 269.366 0.917 0 40 CCAB Cc1nc(NC(=O)c2ccc3c(c2)nnn3C)n(C)n1 97111923 GJPBCIJMNPYJJF-UHFFFAOYSA-N 271.284 0.658 0 40 CCAB CC[C@H]1CN(c2cc(C)nc(N)n2)CCN1CCOC 75128547 ILRHDHUBVDBXKN-LBPRGKRZSA-N 279.388 0.914 0 40 CCAB Cc1ccc(CNC(=O)C(=O)NC[C@@](C)(O)C2CC2)cc1 62021762 KLNUQRIVGQBNTK-MRXNPFEDSA-N 290.363 0.888 0 40 CCAB Cc1nsc(N2CCCN(CC(=O)NC3CC3)CC2)n1 75967772 UKCKXZMOOTYQLO-UHFFFAOYSA-N 295.412 0.637 0 40 CCAB CCOC(=O)/C=C(/C)NCC(=O)OC/C=C/C(=O)OCC 408734461 SKHGEUGIPDGIHN-FKTQTOOFSA-N 299.323 0.705 0 40 CCAB NCCNC(=O)[C@@H]1CCCN(c2nc3ccccc3[nH]2)C1 63180608 KDGUECPYBKJPRV-LLVKDONJSA-N 287.367 0.854 0 40 CCAB Cn1cc(CN2C[C@@H]3OCC(=O)N[C@@H]3C2)c2ccccc21 67897034 YOBPDFDNWURSCF-HIFRSBDPSA-N 285.347 0.878 0 40 CCAB biogenic,in-vitro C[C@H]1N(c2cccnc2)C(=O)COC12CCNCC2 306141045 VJVSKCGVJICLFP-LLVKDONJSA-N 261.325 0.956 0 40 CCAB Nc1nnnn1NCc1cc(Br)cs1 32617193 GOFJMOBVUYIFCX-UHFFFAOYSA-N 275.135 0.823 0 40 CCAB COCCNC(=O)Cn1nc2c(cc1=O)CCCCC2 71279415 NSYCUEYICXNGQF-UHFFFAOYSA-N 279.340 0.275 0 40 CCAB CC[C@H](CO)NC(=O)c1nnn(-c2ccc(Cl)cc2)n1 75163622 JDDQUXMXJSZXAE-SECBINFHSA-N 295.730 0.816 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2CC2(CN)CN)cc1 217988324 NDCQSYYGSRXBFJ-NSHDSACASA-N 254.355 0.445 0 40 CCAB CN1C(=O)C[C@@H](C(=O)NCCO)[C@H]1c1ccc(F)cc1 72242162 SSQVVNIAGCQLPX-DGCLKSJQSA-N 280.299 0.454 0 40 CCAB CN1CCN(Cc2ccncc2)[C@H](C(=O)N(C)C)C1 72367937 QMPNGAZIHAWSKC-ZDUSSCGKSA-N 262.357 0.286 0 40 CCAB CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)NC(C)C)C[C@H]21 96246401 NFPZXOFAULWTIU-VXGBXAGGSA-N 283.372 0.672 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(C(=O)C[C@H]2C=CCC2)C1 92770655 VWYYQFDCXZPZJQ-NWDGAFQWSA-N 286.397 0.883 0 40 CCAB C[C@H]1NC(=O)COC12CCN(Cc1cccnc1)CC2 96062198 SAYRMZZMQOTKBI-GFCCVEGCSA-N 275.352 0.951 0 40 CCAB CC(C)C(=O)NC[C@]12COC[C@H]1CN(C1CCOCC1)C2 96108413 ZIOIHQMYNYTYFT-CJNGLKHVSA-N 296.411 0.886 0 40 CCAB COc1ncccc1CN1C[C@@H]2CNC(=O)[C@H](C)[C@@H]2C1 96045701 HBZNKVZGMBAGBK-WXHSDQCUSA-N 275.352 0.904 0 40 CCAB CN(C(=O)c1ccno1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257229440 FYDDTTWHRLVCJE-NQBHXWOUSA-N 279.340 0.734 0 40 CCAB Cc1noc(C)c1C(=O)N1CC(N2C(=O)COC2=O)C1 252484787 GHMURPMDNLPUHA-UHFFFAOYSA-N 279.252 0.095 0 40 CCAB CO[C@H]1CN(C(=O)c2cnn(C)c2)C[C@@]12CCCO2 257332254 XWLKQBRWGUXYTQ-AAEUAGOBSA-N 265.313 0.440 0 40 CCAB Cc1noc([C@@H]2CN(Cc3ccc(O)nc3)CCN2C)n1 585141220 ROQPAXGXGUFYRG-LBPRGKRZSA-N 289.339 0.967 0 40 CCAB O=C(O)CN1CC[C@@H](n2nnc(-c3ccccc3)n2)C1=O 663219225 LMRCUGVXQJKKOY-SNVBAGLBSA-N 287.279 0.198 0 40 CCAB Cc1cccc(C)c1OCCCNC(=O)Cn1cnnn1 56987048 HWODGZBUOAUNMT-UHFFFAOYSA-N 289.339 0.875 0 40 CCAB COCCNC(=O)c1ccc2c(=O)n(C)c(S)nc2c1 102168054 FYUDXFHLHCRFFT-UHFFFAOYSA-N 293.348 0.598 0 40 CCAB C[C@H](NC(=O)C[C@@H]1NC(=O)NC1=O)c1ccccc1 42811900 GDNRYPIBGYPLCS-WPRPVWTQSA-N 261.281 0.462 0 40 CCAB CN1CCO[C@@H](C(=O)Nc2ccc(O)cc2F)C1 96500966 BFNDMZHJCVPBHG-LLVKDONJSA-N 254.261 0.800 0 40 CCAB COC[C@H](O)CN1CCCC[C@@H]1CN1CCOCC1 75969049 ITNJZGCMNRQLKR-ZIAGYGMSSA-N 272.389 0.180 0 40 CCAB CSc1nccc(N2CCC(C(N)=O)CC2)n1 1889059889 XCCZKPPPTZOARJ-UHFFFAOYSA-N 252.343 0.900 0 40 CCAB O=S1(=O)N[C@@H]([C@H]2CCCN2)Nc2ccccc21 13568157 UCXJLOUXZFBMNX-KOLCDFICSA-N 253.327 0.469 0 40 CCAB CC1(C)OC[C@@H]2O[C@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@@H]2O1 14439051 FWCBATIDXGJRMF-FCGKXJCRSA-N 274.269 0.469 0 40 CCAB COCCn1nnnc1[C@H](C(C)C)N1CCOCC1 19446017 CTAYHTVWUHEJKS-NSHDSACASA-N 269.349 0.349 0 40 CCAB CCS(=O)(=O)N1CCO[C@H](c2cnc(C)cn2)C1 205691624 CAHKXCDNNHWWCC-NSHDSACASA-N 271.342 0.508 0 40 CCAB CN(CC(=O)O)S(=O)(=O)c1cc(C(=O)O)cs1 13300099 SXYRGAOCGDYASI-UHFFFAOYSA-N 279.295 0.151 0 40 CCAB CC(C)c1nccc(N2C[C@@H]3C(=O)NC(=O)[C@H]3C2)n1 1888890151 AOWZPYGMDAZKFW-IUCAKERBSA-N 260.297 0.309 0 40 CCAB O=C1CC[C@H](NC(=O)c2ccc(F)c(F)c2)C(=O)N1 82261151 PVTJYRIFFFHYEQ-VIFPVBQESA-N 268.219 0.500 0 40 CCAB COCCNC(=O)N[C@@H]1CCN(c2ccccn2)C1 126377132 LIGGAZGVEHNZGO-LLVKDONJSA-N 264.329 0.606 0 40 CCAB O=C([C@@H]1CN(c2ccncn2)CCO1)N1CCSCC1 2298183885 PMBSYDSZHTVXBU-NSHDSACASA-N 294.380 0.257 0 40 CCAB CC[C@@H](C)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1 174588 OOUMDJCHKVJAHP-SECBINFHSA-N 285.369 0.661 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCc1cc[nH]n1 40436332 CIRKYSVQMLPFPZ-UHFFFAOYSA-N 256.287 0.493 0 40 CCAB C[C@]1(NC(=O)/C=C/c2ccco2)CCS(=O)(=O)C1 40460730 GSVRVUVMMIUVTP-ITKZLYELSA-N 269.322 0.986 0 40 CCAB Cc1ncc2c(c1-c1noc([C@@H]3CNC(=O)C3)n1)CCNC2 20454618 LTXZZPFFFYOXAU-VIFPVBQESA-N 299.334 0.689 0 40 CCAB C[C@H]1CN(CCCNC(=O)c2cnccn2)C[C@H](C)O1 40511962 XKAAUIIYSXFNFF-RYUDHWBXSA-N 278.356 0.706 0 40 CCAB O=C1N(CC2CCC2)CCC[C@@]1(O)CN1CCOCC1 20600598 QWDXSQJNWFPPSK-OAHLLOKOSA-N 282.384 0.472 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)c1ccc2ccccc2n1 22176560 RKTLPZKLLRRSPC-GXFFZTMASA-N 286.287 0.895 0 40 CCAB Cc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1 807196 SVEUZWHQVLXKJI-UHFFFAOYSA-N 293.352 0.457 0 40 CCAB C1CCc2nnc(CCN3CCOCC3)n2CC1 23623211 DFNRDUIYIVGMQO-UHFFFAOYSA-N 250.346 0.879 0 40 CCAB CC[C@H](C)NS(=O)(=O)c1ccc(-n2cnnn2)cc1 416467 BOBNHARIXCYBAZ-VIFPVBQESA-N 281.341 0.739 0 40 CCAB C[C@@H](NC(=O)[C@H]1COc2ccccc2O1)C(=O)O 796506 ULDXJXWXLCPYOY-GMSGAONNSA-N 251.238 0.416 0 40 CCAB O=c1[nH]c(=O)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c2[nH]1 1562345 WSURXXZRIHEJDE-UHFFFAOYSA-N 278.655 0.349 0 40 CCAB C[C@@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 3096066 GTCDECIWLAKLJP-GHMZBOCLSA-N 262.309 0.537 0 40 CCAB O[C@@H]1CO[C@@H](n2cnc3c(=S)[nH]cnc32)C[C@H]1O 4994277 DNJHFWOQNAQCAI-FSDSQADBSA-N 268.298 0.130 0 40 CCAB CCOCCN1CCN(Cc2ccc(C(N)=O)cc2)CC1 58593076 NKICTUMVOCWDHV-UHFFFAOYSA-N 291.395 0.940 0 40 CCAB O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCNC1=O 12753226 NREMPXGPFJFLNA-UHFFFAOYSA-N 289.213 0.419 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CCC(C(=O)O)CC1 36972831 RZKZZPWUVSZRAG-UHFFFAOYSA-N 279.340 0.903 0 40 CCAB in-vitro CCN1CC2(CCN(S(=O)(=O)CC)CC2)CC1=O 108530535 DVDHVQPNXJWLGS-UHFFFAOYSA-N 274.386 0.671 0 40 CCAB C[C@@H](CNC(=O)CCn1cncn1)N1CCC[C@@H](C)C1 46952402 FOQGXXQFTAVZKN-OLZOCXBDSA-N 279.388 0.905 0 40 CCAB Nc1nccnc1C(=O)NC[C@@H]1Cc2ccccc2O1 48300362 VPJCVCOKYSJGHD-JTQLQIEISA-N 270.292 0.792 0 40 CCAB COc1ccccc1CN(C)C(=O)[C@@H]1C[C@@H](O)CN1 38059180 VFLQFRHXMLNJIN-NEPJUHHUSA-N 264.325 0.376 0 40 CCAB Cc1cc(C)n(CCC(=O)Nc2cnn(CC(=O)O)c2)n1 38030187 JMKUARYMMWRVRZ-UHFFFAOYSA-N 291.311 0.810 0 40 CCAB Cc1nc(/C=C/C(=O)NC[C@H]2COCCO2)cs1 48809327 SFIJSGFSCDMPSC-VUDBWIFFSA-N 268.338 0.996 0 40 CCAB COC(=O)c1cccc(NC(=O)CN2CCN(C)CC2)c1 22861033 IVECFMAXWADHQH-UHFFFAOYSA-N 291.351 0.659 0 40 CCAB Cn1c(CNCCNS(C)(=O)=O)nc2ccccc21 66990112 WXVSXGSJSJRMEK-UHFFFAOYSA-N 282.369 0.212 0 40 CCAB Cc1ccc(CC(=O)OCc2nc(N)nc(N)n2)cc1C 7148807 HXGDGPVYIQARMN-UHFFFAOYSA-N 287.323 0.939 0 40 CCAB C[C@@H]([C@@H](C)NCc1nnnn1C1CC1)n1cccn1 71882105 HJIOMGXIXLFZSQ-ZJUUUORDSA-N 261.333 0.944 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(C(=O)C2CCOCC2)CC1 71864111 SMVGYXSKPQJLJC-CQSZACIVSA-N 298.427 0.964 0 40 CCAB COc1ccc(-n2ccc(=O)c(C(=O)O)n2)c(OC)c1 19901908 MKCPNIZFFHUWDQ-UHFFFAOYSA-N 276.248 0.948 0 40 CCAB CCN(CC)S(=O)(=O)N1CCC[C@H](C)[C@@H]1CN 70177497 JAQPQDHYXKRMHT-QWRGUYRKSA-N 263.407 0.632 0 40 CCAB O=C(NCCCO)c1c(O)c2c([nH]c1=O)CCCC2 17161067 NSTPHFWWQWWRTB-UHFFFAOYSA-N 266.297 0.072 0 40 CCAB biogenic CN(CCNS(C)(=O)=O)CCc1ccccn1 71904667 OCHBIFNQUYYAJZ-UHFFFAOYSA-N 257.359 0.105 0 40 CCAB CCN(CC)C(=O)[C@@H](C)NC(=O)N[C@@H](C)COC 69967725 UDTSHULSBYVTBX-VHSXEESVSA-N 259.350 0.577 0 40 CCAB O=C(C1CCOCC1)N1CCN([C@@H]2CCC[C@H]2O)CC1 72269299 CULIJESRZKYVHB-ZIAGYGMSSA-N 282.384 0.471 0 40 CCAB COCC[C@H](C)NC(=O)NC[C@@H](c1cnn(C)c1)N(C)C 72287714 FMTBKWVHEAXQAR-AAEUAGOBSA-N 297.403 0.747 0 40 CCAB CCc1nc([C@H]2CCCN2C[C@H](O)COC)no1 72280947 BYBLZKLZWUOFHA-VHSXEESVSA-N 255.318 0.776 0 40 CCAB C[C@H]1CN(CCC(=O)NC(C)(C)C)CCN1C[C@@H](C)O 72279678 MEOZEFQDBVZOIU-QWHCGFSZSA-N 285.432 0.678 0 40 CCAB CCS(=O)(=O)NCc1ccc(/C=C/C(=O)O)o1 34776373 PEVWLUNNKIUGPM-AATRIKPKSA-N 259.283 0.817 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)C[C@@H]1CCCCO1 95031445 IWCZDIPJRAMZJJ-UWVGGRQHSA-N 257.286 0.258 0 40 CCAB COC[C@H](NS(=O)(=O)N(C)C)c1ccc(C)o1 75091887 PGZWGLBRJHNTCU-VIFPVBQESA-N 262.331 0.672 0 40 CCAB CC(=O)NCCNC(=O)CO[C@H]1CCC[C@H](C)C1 84689651 PERVIHRQOINKEM-JQWIXIFHSA-N 256.346 0.834 0 40 CCAB Cc1ccc(C)c([C@H](O)Cn2nc(C(N)=O)ccc2=O)c1 76082604 KRXNXSYCODJFGM-CYBMUJFWSA-N 287.319 0.693 0 40 CCAB CC(C)Cn1cc(S(N)(=O)=O)c(Br)n1 408717663 NDFLJRXMXWSHLW-UHFFFAOYSA-N 282.163 0.949 0 40 CCAB CCOC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@H]1c1ccco1 408731923 QVLBMLYUOSLYTR-JTQLQIEISA-N 294.267 0.898 0 40 CCAB COc1ccc(CN2C(=O)[C@@H](OC)[C@@H]2C(=O)O)cc1 218312018 BDDZTBNRXAPLHT-MNOVXSKESA-N 265.265 0.506 0 40 CCAB CCn1c(=O)ccc2ccc(N(CCO)CCO)nc21 31871416 RPENWGRTACAKPS-UHFFFAOYSA-N 277.324 0.207 0 40 CCAB Cc1nc(O)cc(C2CCN(C(=O)CN)CC2)n1 72361436 RFPRBOHYABBDRO-UHFFFAOYSA-N 250.302 0.155 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](c2ccc(C(=O)O)cn2)C1 72344110 ZPFXQHOBYKGSCY-SNVBAGLBSA-N 284.337 0.919 0 40 CCAB CC(=O)N1CCN(c2ncnc3nc(C)[nH]c23)CC1 46087775 TZQLIDZRFKMNQQ-UHFFFAOYSA-N 260.301 0.330 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)NC3CC3)C[C@@H]2C1=O 96245265 TWTSVTJBLOPILH-PWSUYJOCSA-N 265.357 0.905 0 40 CCAB O=C(c1ccnnc1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 96110670 FPKYSNMYTOLPGW-CHWSQXEVSA-N 296.334 0.475 0 40 CCAB O=C([C@H]1C[C@@H]2CN(c3ncccn3)C[C@H]1O2)N1CCCC1 96253170 XGEYDMBJTBPMRA-FRRDWIJNSA-N 288.351 0.693 0 40 CCAB COCC(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@@H]2C1 96053771 HGDKFRNXHJNHQC-ZIAGYGMSSA-N 275.352 0.618 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@@H](O)Cc2ccccc2)c1 96025935 ZUUQARKZIVVRBM-LBPRGKRZSA-N 295.364 0.302 0 40 CCAB O=C(NN1CCOCC1)[C@@H]1Cc2cccc(F)c2O1 96435966 SKBVTXKQHAVZES-NSHDSACASA-N 266.272 0.493 0 40 CCAB O=C1COC2(CCN(Cc3ccccn3)CC2)CN1 96201327 MXBFKSBRLQAYGG-UHFFFAOYSA-N 261.325 0.563 0 40 CCAB COCC(=O)N1CCO[C@H](Cc2cccnc2)C1 257264392 LUDWBJDARYMRLM-GFCCVEGCSA-N 250.298 0.498 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)N(C)[C@H]1C 255004041 LAYGCYSGPGGRFL-XWLWVQCSSA-N 285.340 0.637 0 40 CCAB CC(C)C(=O)N1Cc2ccnn2[C@H](C(=O)N(C)C)C1 575406031 MJCYEZJFCVDLAO-NSHDSACASA-N 264.329 0.511 0 40 CCAB C[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 70415082 BPNJWUJBELVABY-BDAKNGLRSA-N 258.347 0.158 0 40 CCAB O=C(O)CN(C(=O)CCn1cncn1)C1CCCC1 37586343 NOQANIURRMBVBA-UHFFFAOYSA-N 266.301 0.524 0 40 CCAB in-vitro Cc1cc(C(=O)N2CCN(c3nccs3)C(=O)C2)no1 1565522712 XMJMTICWUPHQHM-UHFFFAOYSA-N 292.320 0.929 0 40 CCAB Cn1ccc(NS(=O)(=O)C[C@H]2CCCCO2)n1 76935679 CZCBOIDNUIRAJR-SECBINFHSA-N 259.331 0.731 0 40 CCAB COc1ncccc1C(=O)N1CCOC[C@@H]1C(=O)O 88375545 NPCXMXKPLWFQLK-SECBINFHSA-N 266.253 0.016 0 40 CCAB COCCOCCNC(=O)c1cccc2cn[nH]c12 58323430 FZOFGTCACKTDFC-UHFFFAOYSA-N 263.297 0.956 0 40 CCAB COc1cccc(CC(=O)N2CC3(CC(=O)N(C)O3)C2)c1 1549161226 FVTNQQVAUKSEHS-UHFFFAOYSA-N 290.319 0.612 0 40 CCAB COC(=O)C1(NC(=O)OC(C)(C)C)[C@@H]2CNC[C@H]21 214997560 LWOPWUYERHQJFQ-HTQZYQBOSA-N 256.302 0.272 0 40 CCAB O=C(Nc1nccs1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 5705303 LOOXMJGTOKUUCL-CWKFCGSDSA-N 266.278 0.736 0 40 CCAB COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@@]1(C)OC2=O 14417437 MMHTXEATDNFMMY-ITDIGPHOSA-N 292.287 0.839 0 40 CCAB biogenic,in-vitro O=C(CN1CCOCC1)Nc1cccc2c1OCCO2 19594173 FNHBPCZYCHTNJE-UHFFFAOYSA-N 278.308 0.729 0 40 CCAB O=S1(=O)C[C@@H]2N=C3c4ccccc4NC(=S)N3[C@H]2C1 6898964 OCTZAIKJOJBNJD-UWVGGRQHSA-N 293.373 0.625 0 40 CCAB O=C(Cn1ncccc1=O)N1CC[C@H](OCC2CC2)C1 390830259 JTXWGAFCOZVAQE-LBPRGKRZSA-N 277.324 0.271 0 40 CCAB O=C(c1ccncc1)N1CCN(c2cnccn2)CC1 25342806 DUZUWJYUDSPURN-UHFFFAOYSA-N 269.308 0.834 0 40 CCAB Nc1nc(Cl)c2ncn(CCC(CO)CO)c2n1 34172988 FSJCDRZLIWVLEH-UHFFFAOYSA-N 271.708 0.053 0 40 CCAB in-vitro Cc1cc(F)ccc1S(=O)(=O)N[C@H](C)C(N)=O 40490069 QQUMMAPQYRUPIB-SSDOTTSWSA-N 260.290 0.286 0 40 CCAB CCN(C(=O)c1ccc(C)s1)[C@@H]1CC(=O)NC1=O 103279857 YOADHEACXSPAFL-MRVPVSSYSA-N 266.322 0.934 0 40 CCAB O=C(NC[C@@H]1CCOC1)[C@@H]1CC(=O)N(Cc2ccco2)C1 41937653 LVLUEXKBCNWSLY-NWDGAFQWSA-N 292.335 0.781 0 40 CCAB O=C(c1cnccn1)N1CCN(Cc2ccncc2)CC1 28693201 RWHJTCHDVHBHLJ-UHFFFAOYSA-N 283.335 0.830 0 40 CCAB CC(=O)Oc1ccc(N(CCO)CCO)cc1OC(C)=O 1718056 PKGDUMNPWCSRFB-UHFFFAOYSA-N 297.307 0.328 0 40 CCAB CC(C)[C@](CO)(NC(=O)c1ccccc1)C(=O)O 2387090 LNEDAIGVCSVPDM-ZDUSSCGKSA-N 251.282 0.888 0 40 CCAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](C)O 3072936 QLPPVCNAYGZMPJ-JTQLQIEISA-N 250.298 0.739 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccccc1 3851289 GEAYZTAPOCDGTJ-VOAKCMCISA-N 273.288 0.957 0 40 CCAB O=C(CSc1nnnn1C1CC1)NCc1cccnc1 32035194 URNUSQAQXIFSKI-UHFFFAOYSA-N 290.352 0.812 0 40 CCAB O=C(O)c1cccc(S(=O)(=O)N[C@H]2CCCOC2)c1 109546286 YDXBNLJQLINTFK-JTQLQIEISA-N 285.321 0.842 0 40 CCAB O=C(C1CCN(C(=O)C2CC2)CC1)N1CCOCC1 33023582 MWBSVGSVUUMYAE-UHFFFAOYSA-N 266.341 0.494 0 40 CCAB CC(C)N(CC(N)=O)S(=O)(=O)c1cccs1 33047830 IKKJISVHDDYLKJ-UHFFFAOYSA-N 262.356 0.633 0 40 CCAB O=C1CCC2(CCN(C(=O)[C@H]3CCOC3)CC2)CN1 108527853 MYNLLJNABDMDMJ-NSHDSACASA-N 266.341 0.542 0 40 CCAB Cc1csc(CNC(=O)CN2CCCC2=O)n1 42037940 PONGRDNUYQJOKP-UHFFFAOYSA-N 253.327 0.690 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccccc1 100171757 KZLYJYOGHUSRFA-JUFZMCDQSA-N 271.272 0.492 0 40 CCAB N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 100553173 OAXAHCOFWJHZLV-WDNDVIMCSA-N 280.393 0.490 0 40 CCAB Cc1ccsc1C(=O)N1CCN(S(C)(=O)=O)CC1 27926296 GVMZDQNWEHRIHR-UHFFFAOYSA-N 288.394 0.774 0 40 CCAB NC(=O)CCn1cnc2cc(Cl)ccc2c1=O 12592096 COLGGQIDCLWOJR-UHFFFAOYSA-N 251.673 0.925 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CCO1 43700516 OSLCUNMQIIZKTQ-NWDGAFQWSA-N 293.275 0.138 0 40 CCAB O=C1CCN(C(=O)CSC(=S)N2CCCC2)N1 3189817 WDWUKQBDVAUBNA-UHFFFAOYSA-N 273.383 0.364 0 40 CCAB COc1ccccc1S(=O)(=O)NC(C)(C)C(N)=O 58004215 JLRIHIHYXXHLTB-UHFFFAOYSA-N 272.326 0.237 0 40 CCAB COc1ccccc1CCNC(=O)CN1CCC[C@H](O)C1 44871603 ZVUZRWKVSWEDFB-AWEZNQCLSA-N 292.379 0.811 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1 58475445 ZERTZCBVDLKPCA-UHFFFAOYSA-N 282.365 0.840 0 40 CCAB CN(CC(=O)N[C@@H]1CCCCNC1=O)Cc1ccccc1 48009244 PVPFDRBFWIDVLG-CQSZACIVSA-N 289.379 0.903 0 40 CCAB O=C(c1cscn1)N1CCN(c2ncccn2)CC1 62658394 XUOYAFBWRBBRIJ-UHFFFAOYSA-N 275.337 0.896 0 40 CCAB CC[C@H]1COCCN1C(=O)c1csc(CN)n1 90930304 SSNODVMUKPVRNI-QMMMGPOBSA-N 255.343 0.853 0 40 CCAB COc1ccccc1CC(=O)N[C@@H]1CCCNC1=O 49497905 FYYAVHIAKNBMEL-LLVKDONJSA-N 262.309 0.633 0 40 CCAB O=C(O)[C@H]1COC(=O)[C@H]2Cc3ccccc3C(=O)N12 5033476 MDLQFWHVDVJMFD-NXEZZACHSA-N 261.233 0.064 0 40 CCAB CCOc1ccccc1NC(=O)C(=O)NCC(OC)OC 5251441 SMAPLRQSCAMPFH-UHFFFAOYSA-N 296.323 0.759 0 40 CCAB NS(=O)(=O)NCc1cccnc1OC1CCCC1 65400229 CHAMIBRXIRYZCU-UHFFFAOYSA-N 271.342 0.696 0 40 CCAB CCc1nnc2ccc(N3CCC[C@@H](C(N)=O)C3)nn12 65564997 USOUIDVHAQZPNM-SECBINFHSA-N 274.328 0.388 0 40 CCAB COc1cccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)c1 18125529 LPSRGKZFTNARQV-UHFFFAOYSA-N 294.336 0.979 0 40 CCAB CCNC(=O)NC(=O)Cn1nnc(-c2cccc(F)c2)n1 6879411 VUSWYMAPKMKMDV-UHFFFAOYSA-N 292.274 0.325 0 40 CCAB CN1CC[C@H](C(=O)N2CCC[C@H]2Cn2cccn2)CC1=O 69922784 ITYVZXKNTDEAOM-STQMWFEESA-N 290.367 0.743 0 40 CCAB Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1 9280318 IWNQWCPENZFWHZ-UHFFFAOYSA-N 272.308 0.927 0 40 CCAB CCOc1ccc(-n2nnc3c(=O)[nH]cnc32)cc1 19723863 WHEILEVVBPWXPE-UHFFFAOYSA-N 257.253 0.903 0 40 CCAB COc1ccc(C(=O)N2CCC[C@@H](n3cncn3)C2)nn1 72291666 XIBWDYLURINYOI-SNVBAGLBSA-N 288.311 0.554 0 40 CCAB CN(CC(=O)NC(=O)NC1CCCCC1)C1CC(O)C1 97376381 LRNKCISIHMMVTN-UHFFFAOYSA-N 283.372 0.600 0 40 CCAB COCC(=O)N[C@H](C(=O)N1CCC(CO)CC1)C(C)C 95430117 DVAWDXKRZKBRLE-ZDUSSCGKSA-N 286.372 0.005 0 40 CCAB CCS(=O)(=O)NCCN1CCc2ccccc2[C@@H]1CO 79075032 MGMWLVYNTWHOPK-AWEZNQCLSA-N 298.408 0.517 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CCOCC(F)(F)F 88375230 OWFLLNHNRZZROL-ZETCQYMHSA-N 285.218 0.267 0 40 CCAB COc1ccc(CCC(=O)O)cc1S(=O)(=O)N(C)C 32134330 OOEJGODWMARBHW-UHFFFAOYSA-N 287.337 0.963 0 40 CCAB CS(=O)(=O)c1cc(N)ccc1N1CCOCC1 215500620 QVEPYQABGUKYFS-UHFFFAOYSA-N 256.327 0.509 0 40 CCAB C[C@H](N)C(=O)N(C)Cc1ccc2c(c1)OCCO2 37498117 KUXCYHHGFUNCDQ-VIFPVBQESA-N 250.298 0.763 0 40 CCAB N[C@@H](CSCc1nnnn1-c1ccccc1)C(=O)O 35084333 ZRTCFMOTDKPQNG-VIFPVBQESA-N 279.325 0.307 0 40 CCAB COC[C@@](C)(O)CNC(=O)c1cccc(OC)c1OC 70643896 HUICWGJAWSDFOH-AWEZNQCLSA-N 283.324 0.831 0 40 CCAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCC1 32721244 OWTFYTMAXIBHKK-QWRGUYRKSA-N 264.325 0.784 0 40 CCAB NC(=O)c1cc(N)c(Sc2nncn2N)c(Cl)c1 70462525 XJYNQVRRCIWBNM-UHFFFAOYSA-N 284.732 0.478 0 40 CCAB COc1ccccc1N1C(=O)O[C@@H]2CS(=O)(=O)C[C@@H]21 217365914 DOERWKXCKRHVMS-GXSJLCMTSA-N 283.305 0.817 0 40 CCAB O=C(NCCn1cccnc1=O)c1ccc(F)c(F)c1 675008048 RUAIGYNNCFKLJQ-UHFFFAOYSA-N 279.246 0.952 0 40 CCAB CC[C@@]1(CC(=O)O)OCCC2=c3ccccc3=N[C@@H]21 504535397 PVIXZKVXQCFLTP-GJZGRUSLSA-N 259.305 0.883 0 40 CCAB Cc1noc(C)c1CC(=O)N1CC(Nc2ncccn2)C1 238849250 JBLANWCTUOIHKO-UHFFFAOYSA-N 287.323 0.947 0 40 CCAB Cc1csc(NC(=O)CCC(=O)N2CCNC(=O)C2)n1 40286902 JAILTYVFGGMTNZ-UHFFFAOYSA-N 296.352 0.129 0 40 CCAB O=C(Nc1ccc(-n2cncn2)cn1)[C@@H]1CCCO1 195580144 NVPARQXKKNPEML-JTQLQIEISA-N 259.269 0.780 0 40 CCAB O=c1c(N2CCNCC2)nccn1Cc1ccccc1 96530495 AXKAPOKODUYPQO-UHFFFAOYSA-N 270.336 0.701 0 40 CCAB CC(C)(O)CNC(=O)C(=O)Nc1ccccc1F 96413568 RKYAMWHFJAQRCY-UHFFFAOYSA-N 254.261 0.651 0 40 CCAB CN1C(=O)c2cccnc2O[C@H]2CN(C(=O)C3CC3)C[C@H]21 514289972 QBURBCAMEDPQAX-NEPJUHHUSA-N 287.319 0.535 0 40 CCAB biogenic,in-vitro O=C(O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)O)cc2)C1 95471957 CQWOEGDDMKHHBT-SSDOTTSWSA-N 285.277 0.371 0 40 CCAB O=C(O)Cn1ncc(N2CCSCC2)c(Cl)c1=O 96516177 RLKHWXBBCCLQGE-UHFFFAOYSA-N 289.744 0.535 0 40 CCAB Cn1cc(N2C[C@@H]3CN(C(=O)c4ccc[nH]4)C[C@@H]3C2=O)cn1 96245257 KWJMUXYZHPCEDF-JQWIXIFHSA-N 299.334 0.483 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)c1ccncn1)C2 247897923 VDZDNFKVOGAMJV-SECBINFHSA-N 265.338 0.823 0 40 CCAB COc1ccc(C(=O)N2CC[C@](O)(CN(C)C)C2)cc1F 257208897 BNZWIPDQURPTGU-HNNXBMFYSA-N 296.342 0.973 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCc2ccnn2C)[C@H]1O 257325472 WTBAJKGCPTWQQF-NQBHXWOUSA-N 267.329 0.007 0 40 CCAB NC(=O)CN1CCN(Cc2ccc(-n3cccn3)cc2)CC1 54978308 ZOEAANHQPFFRJC-UHFFFAOYSA-N 299.378 0.475 0 40 CCAB Cc1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 15525096 ZDRPZNDPIUEEEI-UHFFFAOYSA-N 259.265 0.484 0 40 CCAB COc1ccc(Cl)cc1C(=O)N[C@@H]1CNC(=O)C1 70640589 BDZYZHSAVHMAEW-QMMMGPOBSA-N 268.700 0.967 0 40 CCAB CCN(CC)C(=O)[C@H]1CSCN1S(=O)(=O)CC 84765827 WJCKRWIMRQWOHV-SECBINFHSA-N 280.415 0.579 0 40 CCAB O=C(C1CC1)N1CCN(C[C@@H](O)c2ccco2)CC1 85436725 KYBVIGOROWOZBI-GFCCVEGCSA-N 264.325 0.867 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCN1CCOCC1 17007568 CDHBARZVCPOXLR-RNJOBUHISA-N 276.336 0.126 0 40 CCAB O=C1OCC/C1=C\OCCO/C=C1\CCOC1=O 17019773 MQTARBWFTKBVBP-FIFLTTCUSA-N 254.238 0.681 0 40 CCAB O=C(Nc1nncs1)[C@H]1CC(=O)N(C2CC2)C1 29641185 QYVOLQNYLFRNQP-LURJTMIESA-N 252.299 0.488 0 40 CCAB CCNC(=O)CN1CCN(Cc2csc(CC)n2)CC1 29674792 DLEJXVWZUOVZCO-UHFFFAOYSA-N 296.440 0.959 0 40 CCAB CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(=O)O 3593152 FIRCAPNAXXIWRP-JTQLQIEISA-N 281.264 0.929 0 40 CCAB Cc1cc(=O)n2nc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)nc2[nH]1 101023303 VMJPIELIJXZCJG-IUCAKERBSA-N 299.290 0.182 0 40 CCAB COc1ccc(CCN(C)C(=S)NN)cc1OC 28367 CIGXEVQFXURUEC-UHFFFAOYSA-N 269.370 0.926 0 40 CCAB CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccccc1 1391716 GLUJVSWYRAWRLQ-LBPRGKRZSA-N 290.319 0.580 0 40 CCAB COC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O 1344708 XEAAFFRLYDYWEL-UHFFFAOYSA-N 285.263 0.150 0 40 CCAB CC[C@@H]1CN(C)c2ccccc2CN1S(N)(=O)=O 79074334 RSGRFIKXVQVAHD-LLVKDONJSA-N 269.370 0.921 0 40 CCAB CN(C)C[C@@H]1CN(C[C@@H](O)COCc2ccco2)CCO1 106785925 DUVPWERGIYREQO-UKRRQHHQSA-N 298.383 0.420 0 40 CCAB CCN1CCN(C(=O)[C@H]2CC(=O)N(CC(C)C)C2)CC1 34915926 GJJWFSDTYMQKPK-ZDUSSCGKSA-N 281.400 0.655 0 40 CCAB Cc1noc2ncc(C(=O)N3CCN(CCO)CC3)cc12 35189029 CYJYCTPCOWUSBN-UHFFFAOYSA-N 290.323 0.281 0 40 CCAB CCn1nc(C)c2c1cnn2CCNC(=O)COC 57279078 VXWWQTFKQLOTII-UHFFFAOYSA-N 265.317 0.324 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1 8078547 QFJDSTJUIMWSRS-SECBINFHSA-N 254.261 0.651 0 40 CCAB CC[C@H](C)NC(=O)CN1CCCC[C@@H]1C(=O)OC 44890626 AMXTWFMKEOLBGY-WDEREUQCSA-N 256.346 0.929 0 40 CCAB C[C@H](C(=O)N(C)Cc1ccc2c(c1)OCO2)S(C)(=O)=O 44936389 LMKNUDXODYWZTF-SECBINFHSA-N 299.348 0.807 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](CCCCNC(=N)N)C(=O)O 2517133 RNJYCKOVJHNKQQ-QMMMGPOBSA-N 288.348 0.618 0 40 CCAB in-vitro CCn1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c(C)n1 2552461 NTROECCRLAXIOR-SECBINFHSA-N 287.341 0.449 0 40 CCAB in-vitro CS(=O)(=O)N[C@@H]1CCCN(C(=O)/C=C/c2ccco2)C1 29207836 ZKBZKIUNWNXLRO-XUIVZRPNSA-N 298.364 0.833 0 40 CCAB COC(=O)c1ccc(NC(=O)COC(C)=O)cc1 2645457 CSMUQJVXMWMDNC-UHFFFAOYSA-N 251.238 0.975 0 40 CCAB C[C@@H]1CN(C(=O)NCC(=O)N2CCCCC2)C[C@@H](C)O1 46520222 BGPPJJNDCAAYJP-VXGBXAGGSA-N 283.372 0.818 0 40 CCAB CC(=O)N1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1 46628573 FBJOGDKUMFXJJA-UHFFFAOYSA-N 299.334 0.572 0 40 CCAB NC(=O)C1CCN(C(=O)COC(=O)[C@H]2CC=CCC2)CC1 6345726 NEOFBEVHJLFGJX-LBPRGKRZSA-N 294.351 0.610 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)C[C@H]3CCCO3)CCO2)n1 83829868 QMJVYIXZVMDVNG-MNOVXSKESA-N 294.355 0.836 0 40 CCAB C[C@@](O)(CNC(=O)c1cccc(Cl)c1)C(=O)O 90276340 AACUGXZCJSLQHY-LLVKDONJSA-N 257.673 0.905 0 40 CCAB O=C(O)CNC(=O)CCCc1ccc2c(c1)CC(=O)N2 98134235 LPBYMLHVCWDZFD-UHFFFAOYSA-N 276.292 0.705 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=O)CC1 20223898 ZMKBTVNCRNDVEU-UHFFFAOYSA-N 257.315 0.380 0 40 CCAB Cc1cc(NC(=O)CNCCn2cccn2)n(C)n1 72267801 FSJZHIKIIKFYEL-UHFFFAOYSA-N 262.317 0.153 0 40 CCAB CC(C)NC(=O)CNCC1CCN(C[C@@H](C)O)CC1 69569061 UPTOHYNMEMRKQQ-GFCCVEGCSA-N 271.405 0.193 0 40 CCAB O=C(NC[C@H]1CCCO1)N[C@@H]1CCN(CC2CC2)C1 72273316 XBGBHORHVBWANZ-CHWSQXEVSA-N 267.373 0.949 0 40 CCAB CN1CCCC[C@H]1C(=O)N1CCC[C@H](n2cncn2)C1 72277958 ZGTANZQLWCTMPF-STQMWFEESA-N 277.372 0.926 0 40 CCAB CNS(=O)(=O)[C@@H]1CCN(Cc2cccc3c2OCO3)C1 92067836 DVUYFQBFYZSAGO-LLVKDONJSA-N 298.364 0.539 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(C(=O)CO[C@H](C)CC)C1 92561885 IETRGEKTUBJYJM-MNOVXSKESA-N 292.401 0.342 0 40 CCAB Cc1cnn(CC(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)c1 76052530 KSJDPOCEGVEUJY-ZIAGYGMSSA-N 292.383 0.371 0 40 CCAB Cc1cc(CN2C(=O)N[C@@](C)(c3cnn(C)c3)C2=O)on1 178849579 VZQNXOFDEIUOTD-ZDUSSCGKSA-N 289.295 0.684 0 40 CCAB CCC(=O)N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1 44704551 XETIVESDWQEAJK-ZDUSSCGKSA-N 281.400 0.942 0 40 CCAB Cn1cccc(C(=O)NCC[C@H](O)c2ccco2)c1=O 77110756 OCJCWMNWIUWOKL-NSHDSACASA-N 276.292 0.832 0 40 CCAB CC(=O)N1CCC(N2CCN3C(=O)N(C)C[C@H]3C2)CC1 77266787 GFFOVAMFTSBVRV-ZDUSSCGKSA-N 280.372 0.049 0 40 CCAB biogenic,in-vitro CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CN 218513520 NMRBBKOHHVRJPC-DCAQKATOSA-N 274.773 0.507 0 40 CCAB O=C1O[C@@H]2C[C@H]1N(C(=O)c1ccc3c(c1)OCO3)C2 75162262 GPNKTCQRRYLHFR-RKDXNWHRSA-N 261.233 0.555 0 40 CCAB CC(C)(C)OC(=O)NC[C@H]1CCN(CC(=O)O)C1 79410404 RIVQSUHFJYLXDU-SECBINFHSA-N 258.318 0.918 0 40 CCAB C[C@H]1CCCN(C(=O)CNCCn2cccn2)C1 72267838 KEFQKUQJEPUYCO-LBPRGKRZSA-N 250.346 0.731 0 40 CCAB CC(C)OC[C@H](O)CN1CCCN(c2ncccn2)CC1 71282567 CLRLSYZLHRAUED-CQSZACIVSA-N 294.399 0.775 0 40 CCAB O=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)NCCO 49026278 UVRFLSRREIOONP-UHFFFAOYSA-N 299.277 0.315 0 40 CCAB CCSCCCNC(=O)NCc1ncnn1C 225695075 KFRGCSVMDXEJPJ-UHFFFAOYSA-N 257.363 0.758 0 40 CCAB Cn1cc(S(=O)(=O)N2CCc3cnccc32)cn1 84015490 LYQYUMYHXYZJIO-UHFFFAOYSA-N 264.310 0.567 0 40 CCAB Cc1nnn2c1CO[C@H](CNC(=O)Cc1ccsc1)C2 96199164 BNORFUYLNBYGKK-LLVKDONJSA-N 292.364 0.906 0 40 CCAB CNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cc(C)on1)C2 97953349 PJGTUHGGMGJXOG-TZMCWYRMSA-N 279.340 0.710 0 40 CCAB CCS(=O)(=O)C[C@@H]1C[C@]1(CN)NC(=O)OC(C)(C)C 96525672 VXCOOIWPMPDCMD-JOYOIKCWSA-N 292.401 0.663 0 40 CCAB CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccccn2)C1 96057649 JESFBCHVOYZBEJ-IACUBPJLSA-N 275.352 0.807 0 40 CCAB CCS(=O)(=O)N1CCC[C@@]2(CCCC(=O)N2C)C1 96049986 NYHTYTXUECIPPV-LBPRGKRZSA-N 274.386 0.813 0 40 CCAB COC[C@@H]1CCS(=O)(=O)C12CN(Cc1ccncc1)C2 247908112 XRUWONUPCFUCPJ-ZDUSSCGKSA-N 296.392 0.717 0 40 CCAB CCOC(=O)COc1ccc(S(N)(=O)=O)cc1 340680486 VGVCVAOVRAVVGK-UHFFFAOYSA-N 259.283 0.276 0 40 CCAB Cc1cnnn1C[C@@H]1CC[C@H]2[C@H]1OCCN2CCO 253599247 ONHNEPGXTGKDHL-AVGNSLFASA-N 266.345 0.058 0 40 CCAB CNc1cc(CC[C@@H]2CN(CC(=O)O)CCO2)ccn1 257278390 OCBGRGBZRUIZDR-GFCCVEGCSA-N 279.340 0.841 0 40 CCAB O=C(Cn1cccn1)N1CCO[C@H](c2ccncc2)C1 257244301 IKSMFKNCRPVDSP-ZDUSSCGKSA-N 272.308 0.878 0 40 CCAB COC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 16454943 TUBPEXYLNVFUNP-CYBMUJFWSA-N 280.255 0.766 0 40 CCAB N=C1c2ccccc2CN1c1c(C(=O)O)[nH]c(=O)[nH]c1=O 10024746 OZWJDRUMMDACIT-UHFFFAOYSA-N 286.247 0.107 0 40 CCAB CC[C@@H]1[C@@H](C(=O)O)CCN1S(=O)(=O)c1cnc[nH]1 583254463 JYJIEFORUNBBRY-JGVFFNPUSA-N 273.314 0.284 0 40 CCAB CCC(CC)NC(=O)[C@H]1C[C@]2(CNCCO2)CO1 2056225526 PJDRZOLJVWDKSU-YPMHNXCESA-N 256.346 0.439 0 40 CCAB CCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C 192111 JJNHCGJGKBZPHA-UHFFFAOYSA-N 279.344 0.680 0 40 CCAB Fc1cccc(-n2nnc3c(N4CCNCC4)ncnc32)c1 11920062 VECNEKOVJKORNN-UHFFFAOYSA-N 299.313 0.759 0 40 CCAB CC(C)OCCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100166309 BLTYHKOYVOKCHR-UUIJZJDISA-N 295.335 0.668 0 40 CCAB CCOCC(=O)N1CCC2(CCCNC2=O)CC1 108534427 OBNBRHZGQMLGHF-UHFFFAOYSA-N 254.330 0.542 0 40 CCAB COC(=O)CN(C)CC(=O)N(C)C1CCCCC1 40474017 FPHYOKKIQNJBNR-UHFFFAOYSA-N 256.346 0.882 0 40 CCAB COc1cccc(-n2c(=O)[nH]c(O)c(C(C)=O)c2=O)c1 101406393 MXHSCTBJZKMOQG-UHFFFAOYSA-N 276.248 0.443 0 40 CCAB Cc1cc([C@H]2CCCN2CC(=O)N2CCOCC2)on1 52007995 DGNPXAYXMRGHFV-GFCCVEGCSA-N 279.340 0.979 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)CN(C)CC2CC2)C1 52127967 TYQFMDXYXYIHOU-OAHLLOKOSA-N 297.443 0.801 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)[C@@H]2CC=CCC2)CC1 32771045 LWZAZBKAVNAVCJ-LLVKDONJSA-N 286.397 0.883 0 40 CCAB CN1C(=O)c2ccc(C(=O)O[C@@H]3CCOC3=O)cc2C1=O 32946374 BMKLPWZPBMYVKR-SNVBAGLBSA-N 289.243 0.385 0 40 CCAB CN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1 783310 KAJCFZUIUCDMNV-UHFFFAOYSA-N 289.427 0.772 0 40 CCAB COC(=O)c1ccc(C2=NO[C@H]3C=CS(=O)(=O)[C@H]23)cc1 1248019 WINHOPYAMKJFPZ-JQWIXIFHSA-N 293.300 0.887 0 40 CCAB COCC(=O)Nc1ccccc1OCCC(N)=O 43244351 QXXRAIWFJKWYHD-UHFFFAOYSA-N 252.270 0.526 0 40 CCAB Cn1c(=O)[nH]c(=O)c2ncn(CC(=O)c3cccs3)c21 392240 QEACOFAVMIDRSY-UHFFFAOYSA-N 290.304 0.368 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)Cc1cccs1 25034045 BHGRWTJFDYYAET-JTQLQIEISA-N 296.348 0.181 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)C[C@H]1C=CCC1 25023444 QGBAQZMTABVACU-QWRGUYRKSA-N 280.324 0.233 0 40 CCAB CCC(=O)O[C@@H](C)C(=O)NC[C@@H](C)OC(=O)CC 1871168 IEWDYQYUJMJRIA-BDAKNGLRSA-N 259.302 0.786 0 40 CCAB CCOP(=O)(CC(=O)N[C@@H](C(N)=O)C(C)C)OCC 2044099 MBZDPLXDDHXYNL-SNVBAGLBSA-N 294.288 0.879 0 40 CCAB CC(C)[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N(C)C 106901605 CUPNOGUKSFKYMH-QWRGUYRKSA-N 276.402 0.218 0 40 CCAB CCc1ccc(-c2nnn(Cc3nn[nH]n3)n2)cc1 4374823 AGZQPXOKARTYDZ-UHFFFAOYSA-N 256.273 0.464 0 40 CCAB Cn1cccc1C(=O)CN1CCN(c2ncccn2)CC1 26468498 KRJPIKYRJJCMHE-UHFFFAOYSA-N 285.351 0.820 0 40 CCAB O=C(C[C@H]1NCCNC1=O)OCCOc1ccccc1 35679627 UPCDESJZONPELN-GFCCVEGCSA-N 278.308 0.087 0 40 CCAB in-vitro O=C(Cn1c(=O)oc2ccccc21)N(CCO)C1CC1 36130619 CGZMWMPGYKZAPA-UHFFFAOYSA-N 276.292 0.578 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N([C@@H]3C[C@H]4CC[C@H]3C4)[C@@H]2C1 103460160 KJDKRDSDHXICOQ-FBDQPXRJSA-N 286.422 0.531 0 40 CCAB COC(=O)[C@H]1CCCCN1C(=O)/C=C/c1ccnn1C 58304975 HINPDFMLQPNRKN-NNNHXZLVSA-N 277.324 0.987 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](CSC(N)=O)C(=O)O 2583237 BWJPXXUOWCCOAH-YFKPBYRVSA-N 264.303 0.776 0 40 CCAB COCC(=O)NCC1(N2CCOCC2)CCCCC1 47650100 GBMYGPIXHCBDAL-UHFFFAOYSA-N 270.373 0.784 0 40 CCAB CC(C)NC(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 48326003 NOQLESBPPYPGER-SNVBAGLBSA-N 277.390 0.366 0 40 CCAB CNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)c1cccs1 48748200 YJJCJHPTXJTEDY-JGVFFNPUSA-N 283.353 0.117 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)NC[C@H](C)c1ccccc1 408708164 VKKVFYUWMYELKP-WDEREUQCSA-N 264.325 0.403 0 40 CCAB Cc1nonc1NC(=O)CSc1nnc(N)s1 5059886 XUENQWOXLSFMIP-UHFFFAOYSA-N 272.315 0.543 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CCN(CCNC(=O)C2CCC2)CC1 95953592 RUEZAZARMLKNKY-OCCSQVGLSA-N 293.411 0.703 0 40 CCAB C[C@@H](C(N)=O)N1CCN(C(=O)N2CCCCC2)CC1 71793473 WNOCCMHPOCVOGB-NSHDSACASA-N 268.361 0.084 0 40 CCAB OC[C@@H](O)CSCc1nc(-c2ccco2)no1 93958487 BVCHOBGQCXAMTH-SSDOTTSWSA-N 256.283 0.916 0 40 CCAB CCCS(=O)(=O)N1CCC[C@@H](Cn2cncn2)C1 96496854 HUODMPMTEATOSS-NSHDSACASA-N 272.374 0.730 0 40 CCAB COCCN1CCC[C@@H]1CNC(=O)c1cccnc1OC 65494748 JNWGWFKQIQCMKS-GFCCVEGCSA-N 293.367 0.931 0 40 CCAB C[C@H](NC(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C(=O)O 5352763 YBQVTWAORGPJPA-KWQFWETISA-N 292.291 0.681 0 40 CCAB C[C@H](O)CN1CCN(CC(=O)N(C)Cc2ccco2)CC1 71847289 WJDKYYLVWNGYON-ZDUSSCGKSA-N 295.383 0.236 0 40 CCAB CCS(=O)(=O)NCCCNC(=O)N(C)[C@@H](C)C1CC1 71920334 QOGKACLEFUKUCX-JTQLQIEISA-N 291.417 0.756 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)[C@@H](C)SC)CC1 70006445 MSWQLMSKLCKFAP-MNOVXSKESA-N 260.403 0.653 0 40 CCAB Cc1cnn(CCNCc2nnnn2-c2ccccc2)c1 70007066 OKMDVYLWRDOPAE-UHFFFAOYSA-N 283.339 0.957 0 40 CCAB C[C@H](Cn1cccn1)NCC(=O)N1CCO[C@H](C)C1 69437957 ISDZRYHCUOLHBN-VXGBXAGGSA-N 266.345 0.109 0 40 CCAB C[C@H](OCC1CC1)C(=O)N1CCN(CC(C)(C)O)CC1 69771862 IMQSZUIZRMJIDX-LBPRGKRZSA-N 284.400 0.717 0 40 CCAB O=C(CC[C@@H]1NC(=O)NC1=O)N[C@@H]1CCCc2occc21 97636944 DGFPGPQTNHCRBD-ZJUUUORDSA-N 291.307 0.761 0 40 CCAB COc1ccnc(N2CCN(Cc3nnc(C)o3)CC2)n1 64248403 OYBZWPAHYJJMEE-UHFFFAOYSA-N 290.327 0.499 0 40 CCAB CC1(C)C[C@@H]2C=C(C(=O)O)[C@H]3COC(=O)[C@@](O)(CO)[C@]32C1 35465659 JKCIUIFXYRQALX-VFTLWLRUSA-N 296.319 0.330 0 40 CCAB biogenic,in-vitro NC(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H]2C(=O)O)cc1 36974148 BPSUEYBIKZDUFV-FZKGZDJFSA-N 288.303 0.874 0 40 CCAB O=C(CN1CCC[C@@H](c2ccn[nH]2)C1)NC[C@@H]1CCOC1 72270710 IQRFJLFYQMZIGO-QWHCGFSZSA-N 292.383 0.742 0 40 CCAB CCN(CC)C[C@@H]1OC[C@H](NC(=O)c2ccccc2)[C@H]1O 514289636 XNYUIUJETTYXAN-SOUVJXGZSA-N 292.379 0.887 0 40 CCAB biogenic,in-vitro CS(=O)(=O)C[C@]1(c2ccc(F)cc2)OC[C@H](CO)O1 96531687 DHTVAKXFTJYRET-RYUDHWBXSA-N 290.312 0.431 0 40 CCAB Cc1cc(=O)n(C)c(N2CCC[C@H](C(=O)O)C2)n1 96516688 OYOSKDYDFFQGJX-VIFPVBQESA-N 251.286 0.390 0 40 CCAB C[C@H](O)CNC(=O)c1nc(-c2ccc(N(C)C)cc2)no1 95471348 CXFQKSZPLPMXOY-VIFPVBQESA-N 290.323 0.913 0 40 CCAB CN1CCN(C)C2(CCN(Cc3ccccn3)CC2)C1=O 96230017 ZCBYRZDRMHPKDV-UHFFFAOYSA-N 288.395 0.820 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)[C@]2(C)CCCCN2C)C1 257329035 XICQKKIWHGZFEN-LSDHHAIUSA-N 283.416 0.386 0 40 CCAB CNn1c2c(c(=O)n(Cc3ccccc3)c1=O)CCC2 255190161 VIVXOAUOSJSSCD-UHFFFAOYSA-N 271.320 0.720 0 40 CCAB CNCC(=O)N1CCC[C@H]1c1nccnc1-n1ccnc1 257252267 JUDZKZQQUPNEDF-NSHDSACASA-N 286.339 0.545 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)N(C)C)C1 575403066 CNLVFSIEVVSSCS-ADEWGFFLSA-N 276.340 0.511 0 40 CCAB CCOc1ccccc1N1CCN(S(N)(=O)=O)CC1 65434192 DAOKTEOROVCDLR-UHFFFAOYSA-N 285.369 0.411 0 40 CCAB NCC(=O)N1CCC[C@](O)(COc2ccccc2)C1 585269276 OBKJXOIEFONZHB-CQSZACIVSA-N 264.325 0.378 0 40 CCAB Cc1cc(CN2Cc3ccnn3CC[C@H]2CO)n[nH]1 585097379 KMVKVXIUBTWHAI-ZDUSSCGKSA-N 261.329 0.681 0 40 CCAB Cc1noc2ncc(C(=O)NNC(=O)[C@H]3CCCO3)cc12 32260914 KDEKOPYHDZOVPE-SNVBAGLBSA-N 290.279 0.471 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(C(=O)c2cnccn2)C1 72363956 XQGPPMQAZIAGGL-ZDUSSCGKSA-N 262.313 0.465 0 40 CCAB CC(C)NC(=O)NC[C@@H]1[C@@H](C)C[C@H]2NC(=O)C[C@H]21 1775964437 UYGOVFXUWINPIE-UKKRHICBSA-N 253.346 0.855 0 40 CCAB biogenic,in-vitro O=C(NCCCn1ccnc1)[C@H]1CC(=O)N(CC2CC2)C1 46116103 FUDUIWFLCFMJTP-ZDUSSCGKSA-N 290.367 0.648 0 40 CCAB Cc1cc(C)c(CNC(=O)CCCn2cncn2)c(=O)[nH]1 75117719 WYIXYWNULMIBTJ-UHFFFAOYSA-N 289.339 0.680 0 40 CCAB O=S(=O)(C[C@@H]1CCOC1)NC[C@@H](O)c1ccccc1 84522519 PMYGPSMPQNYSDX-DGCLKSJQSA-N 285.365 0.676 0 40 CCAB CCOc1ccc(-n2ccn3c(=O)[nH]nc3c2=O)cc1 101273794 OSCNVKFXPBUXTI-UHFFFAOYSA-N 272.264 0.572 0 40 CCAB CCOc1ccc(C(=O)O)cc1S(=O)(=O)NC 223176990 HIJPALYZMQQUDR-UHFFFAOYSA-N 259.283 0.692 0 40 CCAB Cc1cc(-c2noc(CNS(=O)(=O)C3CC3)n2)no1 238958252 YELFPZYRKGPHLL-UHFFFAOYSA-N 284.297 0.615 0 40 CCAB CCOC(=O)[C@H]1[C@H](CCCCO)CC(=O)C[C@@]1(C)C(N)=O 5004268 NZNQCKYUHRBTAI-IXPVHAAZSA-N 299.367 0.799 0 40 CCAB Cc1ccc(O[C@H]2CCN(C(=O)[C@H]3CCOC3)C2)nn1 225428527 QUTNWKFGKOESER-RYUDHWBXSA-N 277.324 0.801 0 40 CCAB O=C(OC[C@@H]1CO1)[C@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CO1 5188089 KTPIWUHKYIJBCR-FIQHERPVSA-N 282.292 0.453 0 40 CCAB Cc1cnc(C(=O)N[C@H](Cn2nccn2)C(C)C)cn1 238883372 PQEDBFVHXOKENK-GFCCVEGCSA-N 274.328 0.831 0 40 CCAB CN(C)c1ccc(C(=O)N2C[C@H]3C[C@H]2CS3(=O)=O)cc1 575608867 WAUSOBSHIJPFOX-QWHCGFSZSA-N 294.376 0.764 0 40 CCAB CCCNC(=O)CN(C)S(=O)(=O)c1c(C)noc1C 7304661 SXEIFWLLQQLUPE-UHFFFAOYSA-N 289.357 0.438 0 40 CCAB O=C1C(=O)N(CN2CCOCC2)c2ccc(F)cc21 19346044 HTLCYKJJLPAUGX-UHFFFAOYSA-N 264.256 0.645 0 40 CCAB CC(C)N(C(=O)Cn1cnc2c(nnn2C)c1=O)C(C)C 12443949 FNJYFASXANKXBR-UHFFFAOYSA-N 292.343 0.170 0 40 CCAB O=C(O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 20201030 RTWHNLFUOCZTAZ-MRVPVSSYSA-N 296.710 0.894 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1cccnc1 40493320 IIHAQWSZEFOWHU-LLVKDONJSA-N 283.353 0.834 0 40 CCAB CC[C@H]1CN(S(=O)(=O)c2ccc(C(N)=O)cc2)CCO1 40501629 KNZZBXHWDJPWJU-NSHDSACASA-N 298.364 0.585 0 40 CCAB Nc1nccnc1C(=O)N1CCN(c2ccccc2O)CC1 22243006 JGNLRKQJJRHVSH-UHFFFAOYSA-N 299.334 0.727 0 40 CCAB COc1ccnc(N2CCN(C(=O)c3cc[nH]n3)CC2)c1 104518981 WVFSYRDOQHOCCZ-UHFFFAOYSA-N 287.323 0.776 0 40 CCAB Cc1cccc(OC[C@@H](C)NC(=O)N2CCNC(=O)C2)c1 54610688 ZCMZUHJHBXIFMM-GFCCVEGCSA-N 291.351 0.904 0 40 CCAB COCCN1C[C@H](C(=O)NCc2ccccn2)CC1=O 45265026 WFLNFBHKVBXZIF-LLVKDONJSA-N 277.324 0.193 0 40 CCAB O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@H](O)CCN1C3 2004304 JVYKIBAJVKEZSQ-HPCHECBXSA-N 264.369 0.843 0 40 CCAB in-vitro O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccco2)on1 40479776 SVHVYJJSJVZYRW-QMMMGPOBSA-N 296.304 0.852 0 40 CCAB CC(C)CO[C@H](C)C(=O)N1CCN(S(C)(=O)=O)CC1 40520933 ODEQETUAZRZEGP-LLVKDONJSA-N 292.401 0.151 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)c1cnn(-c2ccccc2)n1 40522133 RZPRRAAVMRPQPP-GFCCVEGCSA-N 299.334 0.666 0 40 CCAB O=C(c1ccn[nH]1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 6414436 BPXSOCKTILAPFO-SECBINFHSA-N 280.181 0.830 0 40 CCAB CC(C)NC(=O)[C@@H](C)N1CCC(N2CCCC2=O)CC1 69325911 IVRQOYAWYNSGFP-GFCCVEGCSA-N 281.400 0.986 0 40 CCAB COC(=O)C[C@H](C)C(=O)N1CC[C@@H](N2CC=CC2)C1 101626837 XVYGWNXRARVFJN-NWDGAFQWSA-N 266.341 0.658 0 40 CCAB COc1ccc(N2C(=O)COCC2=O)cc1OC 59474454 LVFVWQUTZUVFSS-UHFFFAOYSA-N 251.238 0.594 0 40 CCAB C[C@@H](CCc1ccco1)NC(=O)C[C@H]1NC(=O)NC1=O 42813292 AWXRPBBUKJGNSW-WCBMZHEXSA-N 279.296 0.315 0 40 CCAB O=C([C@H]1CCCN(c2ncccn2)C1)N1CCOCC1 27606173 XXXXWBNIXPPLAK-LBPRGKRZSA-N 276.340 0.552 0 40 CCAB O=C(O)[C@H](CNC(=O)[C@H]1COCCO1)c1ccccc1 61608925 ZWGWGKZPVCPTQU-VXGBXAGGSA-N 279.292 0.386 0 40 CCAB CCOC(=O)C1=Nn2c(nc(C)cc2=O)SC1 1407257 YIZINDUBJVSWEI-UHFFFAOYSA-N 253.283 0.425 0 40 CCAB O=C(O)c1ccc(=O)n(CC(=O)N2CCCCC2)c1 21812393 RBMDHYRPIUPRFC-UHFFFAOYSA-N 264.281 0.559 0 40 CCAB CCC1(CC)NC(=O)N(CC(=O)N2CCCC2)C1=O 16047315 UUKGLBXFDOFWAX-UHFFFAOYSA-N 267.329 0.719 0 40 CCAB Cc1nnc([C@@H](NC(=O)c2ccccc2)C(N)=O)o1 27026989 PYSQALBTLBOXRA-VIFPVBQESA-N 260.253 0.334 0 40 CCAB CCc1c(C(=O)NC2=NCC(O)=N2)cnn1-c1ccccn1 58171022 ZEAXDXYIDZHRKE-UHFFFAOYSA-N 298.306 0.886 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)[C@@H]2COc3ccccc3O2)C1 62117404 FMABQGXCPADRAW-SKDRFNHKSA-N 277.276 0.760 0 40 CCAB NC(=O)CN(C(=O)COCC(F)(F)F)C1CCCC1 58397000 RAFHDUBIVHCMJO-UHFFFAOYSA-N 282.262 0.822 0 40 CCAB Cc1cc(C)n(CC(=O)N(C)Cc2nnc3n2CCC3)n1 48332291 KOWUJKRKSVREIL-UHFFFAOYSA-N 288.355 0.696 0 40 CCAB COC(=O)CNC(=O)c1ccc(OCC(F)(F)F)nc1 14181912 HNXFFSCSSYAXKG-UHFFFAOYSA-N 292.213 0.926 0 40 CCAB Cn1nc(-c2ccc(F)cc2)nc2c(=O)n(C)c(=O)nc1-2 4512027 PPMGKZIZBSBADP-UHFFFAOYSA-N 287.254 0.180 0 40 CCAB O=C1CC[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)N1 82261039 DVUOAMJBJICIMY-JTQLQIEISA-N 264.256 0.290 0 40 CCAB COc1ccc(CCNC(=O)[C@@H](C)S(C)(=O)=O)cc1 40527769 IGKUMKCGHBMMBR-SNVBAGLBSA-N 285.365 0.787 0 40 CCAB CCOc1ncccc1C(=O)NC[C@H]1CN(C)CCN1C 69616934 QZQFFWGHDZPNKN-LBPRGKRZSA-N 292.383 0.456 0 40 CCAB O=C1C[C@@H](NC(=O)c2cc(-c3ccccc3)on2)CN1 70640701 VNJMXNCHQLIZQF-SNVBAGLBSA-N 271.276 0.960 0 40 CCAB CCOCCSc1nnnn1C[C@@H]1CCCO1 70703812 UAIHQEQYMJNPIC-VIFPVBQESA-N 258.347 0.981 0 40 CCAB CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)O)c1 19277601 VQEJIWHHKQFWPB-UHFFFAOYSA-N 272.282 0.715 0 40 CCAB in-vitro CC1CCN(C[C@@H](O)CN2C(=O)CCC2=O)CC1 71898292 KOMKICVYNCKZMW-LLVKDONJSA-N 254.330 0.228 0 40 CCAB C[C@H]1CCN(C)CCN[C@H](C)CCN(C)CCN1 68604539 DJCPHBCQLFTQBT-OKILXGFUSA-N 256.438 0.600 0 40 CCAB O=C(C[C@H]1CCS(=O)(=O)C1)N[C@H]1CCc2nccn2C1 72278591 IKVBZPRZPZERHL-MNOVXSKESA-N 297.380 0.139 0 40 CCAB C[C@H](C(=O)Nc1cccc(F)c1)[S@](=O)CCO 97046688 CHELYLYGKVPKFM-RBHXEPJQSA-N 259.302 0.894 0 40 CCAB COC(=O)[C@H](NC(=O)Cn1ccc2ccccc21)[C@H](C)O 97162841 UJDHDJSNMDMOAW-IINYFYTJSA-N 290.319 0.680 0 40 CCAB Cc1nc(Cn2nnnc2CNC(=O)OC(C)(C)C)no1 79101595 LAJAYRZRUPLLKC-UHFFFAOYSA-N 295.303 0.438 0 40 CCAB O=C(CN1CCC(c2cn[nH]c2)CC1)N1CCOCC1 97202665 XQJPQBBFGPBZKU-UHFFFAOYSA-N 278.356 0.448 0 40 CCAB C[C@H](O)CN1CCC(CN(C)C(=O)NC2CC2)CC1 95959777 BJVMYNXPRTYUKX-NSHDSACASA-N 269.389 0.883 0 40 CCAB Cc1nc(CNC(=O)N[C@@H]2c3ccccc3C[C@H]2O)no1 74610032 MFAQWVHUQOODGU-DGCLKSJQSA-N 288.307 0.836 0 40 CCAB COCCNC(=O)C(=O)NCc1ccc(OC(C)C)cc1 408707293 MKFCJINSTXVFAS-UHFFFAOYSA-N 294.351 0.853 0 40 CCAB CC(C)CCNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 68739419 GWGUPRHKKJJNRE-WVKUQDAKSA-N 290.363 0.956 0 40 CCAB COc1ccc(O)c(C(=O)N2CCOC[C@@H]2CC(=O)O)c1 129452921 KSNAPRPRTVIKBX-VIFPVBQESA-N 295.291 0.717 0 40 CCAB CCCS(=O)(=O)NC[C@@H](C)N1CCN(CC)CC1 189120271 HIIHNYDSMRPJCP-GFCCVEGCSA-N 277.434 0.342 0 40 CCAB CCN(C[C@@H]1CCN(C(=O)[C@@H](N)C(C)C)C1)C(C)=O 79417942 OPQCYGZUZRJZMN-STQMWFEESA-N 269.389 0.687 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1 218562318 FZMZECCPMXHUAZ-NQBHXWOUSA-N 283.349 0.542 0 40 CCAB CC(=O)NCCNc1ccc(C[C@H]2CCCN(C)C2)nn1 72386944 RRVUDRJZUCYYPR-CYBMUJFWSA-N 291.399 0.909 0 40 CCAB CC(C)C[C@H]1C(=O)NCCN1CC(=O)NC1CC1 189792421 MLCFYWCVLWVWOR-NSHDSACASA-N 253.346 0.112 0 40 CCAB N[C@@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1 39952264 JOOCDHCBMLBIIN-NEPJUHHUSA-N 250.298 0.717 0 40 CCAB O=C(O)CCNS(=O)(=O)c1c(F)cccc1F 37405934 KFZXTSILIWEYLV-UHFFFAOYSA-N 265.237 0.718 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC[C@H]2c2cnccn2)c1 72386244 GHSYCHHVNDFQCY-NSHDSACASA-N 293.352 0.736 0 40 CCAB COc1ccc2nnc(CNC(=O)CC3CC3)n2n1 238906841 RXJDJQRALARYBZ-UHFFFAOYSA-N 261.285 0.549 0 40 CCAB COc1ccc(C(=O)N2CCOC[C@H]2CO)cc1 85469507 HNQSLFUEXQLFBB-LLVKDONJSA-N 251.282 0.529 0 40 CCAB NC[C@@H]1CCCC[C@H]1NS(=O)(=O)CCCF 225479036 FVNUIRJBMXXEPM-VHSXEESVSA-N 252.355 0.783 0 40 CCAB Cc1ccc(Cl)cc1S(=O)(=O)N(CCO)CCO 40764495 GQFXJHBNZWNHJE-UHFFFAOYSA-N 293.772 0.624 0 40 CCAB CC(=O)N1CCOC[C@@]2(CN(Cc3ccoc3)CCO2)C1 96229521 MUXXLWIOKIENJD-OAHLLOKOSA-N 294.351 0.729 0 40 CCAB CCC1=N[C@@]2(CC[C@@H]3CN(CCOC)C[C@@H]32)C(=O)N1C 96261591 UJZFQSPEZNWRHZ-TYNCELHUSA-N 279.384 0.994 0 40 CCAB C[C@H](O)[C@](Cl)(Br)S(C)(=O)=O 96519791 XOYSGRBZJBUIOS-IUYQGCFVSA-N 251.529 0.699 0 40 CCAB COC[C@]1(CN)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@@H]3[C@@H]2C1 242548073 LBJYEWVUWWONEY-YYNVLWEHSA-N 259.371 0.279 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1ccco1 48094479 JNOOCSQDHYMXFL-MNOVXSKESA-N 279.340 0.525 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(C2CCCCC2)C1 257284363 PCJSTLRZJZAAJW-LBPRGKRZSA-N 253.390 0.929 0 40 CCAB CNc1nccnc1[C@@H]1CN(C(=O)c2ccon2)CCO1 257269571 MQNLMPTYPLUGCJ-JTQLQIEISA-N 289.295 0.720 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2cnc(O)c(Cl)c2)CCO1 257314895 UZATXWWSUCCBOQ-GFCCVEGCSA-N 299.714 0.157 0 40 CCAB Cc1nn(C)c(C)c1/C=C/C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 585290479 WUKPYSBGRDJYPN-AZTXLIBOSA-N 293.367 0.441 0 40 CCAB CO[C@@H]1CO[C@]2(CCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1 585103525 XMMZOVUYYYYJEM-RLPMIEJPSA-N 281.352 0.675 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCOC2)cc1 45743053 ADOSTYAQILETGY-SNVBAGLBSA-N 298.364 0.361 0 40 CCAB CS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C1 48903326 WAIXCICOFIUZEP-LBPRGKRZSA-N 254.355 0.810 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2CCCCC2)C[C@H](C)O1 65539485 UPECJBCRPVFFOX-QWRGUYRKSA-N 262.375 0.826 0 40 CCAB CCCCN(C)C(=O)Cn1ncc(C(=O)OCC)c1N 69707869 QCDJSVVRWNNSFA-UHFFFAOYSA-N 282.344 0.901 0 40 CCAB CS(=O)(=O)CCN1CCO[C@@H](c2nccs2)C1 97200155 BZWYZFKHTNTVLZ-SECBINFHSA-N 276.383 0.561 0 40 CCAB CCOC(=O)N1CCN(c2ncc(OC)cn2)CC1 1888890706 HXGDBLWINRMASM-UHFFFAOYSA-N 266.301 0.764 0 40 CCAB Cc1cccc(O[C@H]2CCN(S(C)(=O)=O)C2)n1 238817630 BVUJCPXPUNJWAP-JTQLQIEISA-N 256.327 0.803 0 40 CCAB O=C1CO[C@H](C(O)(c2ccccc2)c2ccccc2)C(=O)N1 5766412 CKQBLTUBLCFAFJ-HNNXBMFYSA-N 297.310 0.964 0 40 CCAB CC(=O)N/C(=C/c1ccccc1)C(=O)N[C@H](C)C(=O)O 17138894 REDPLVIOXBHSRP-YXYQAXARSA-N 276.292 0.753 0 40 CCAB CNC(=O)[C@H]1CCN(C(=O)Cn2nc(C)cc2C)C1 19747974 QYRHCCOPTCHNPM-NSHDSACASA-N 264.329 0.094 0 40 CCAB c1cnc(OC[C@@H]2CCCN(CCn3ccnn3)C2)nc1 1775996090 URYAYWWKYCLLTF-CYBMUJFWSA-N 288.355 0.859 0 40 CCAB NC(=O)CN1CCCN(Cc2cccs2)CC1 30209803 KMULDJZLZFDXOB-UHFFFAOYSA-N 253.371 0.741 0 40 CCAB CNC(=O)CN(Cc1ccccc1)S(C)(=O)=O 193752451 DCGJZEXFOSUNTM-UHFFFAOYSA-N 256.327 0.194 0 40 CCAB CCN1C[C@@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@@H]2C1=O 1565546648 BLRIRXBOFYIDSV-MFKMUULPSA-N 291.326 0.700 0 40 CCAB CS(=O)(=O)CCC(=O)N1C[C@@H]2CC[C@H](C1)C2(F)F 1565550546 CMBGHQIKCIJVDC-DTORHVGOSA-N 281.324 0.925 0 40 CCAB CC(=O)N1CC[C@H]2OCC[C@@H](C(=O)NCC3CC3)[C@@H]2C1 2055719451 HISFJQIDHYKSTI-HZSPNIEDSA-N 280.368 0.786 0 40 CCAB Cn1cnc2ccc(NC(=O)c3nonc3N)cc21 19291811 CCVVKRAWKHSSBJ-UHFFFAOYSA-N 258.241 0.791 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CC2)cc1 479651 YEJITJRUKQQCOG-JTQLQIEISA-N 282.365 0.940 0 40 CCAB CC(C)c1nnc(CNCC2CCN(CCO)CC2)o1 69601243 HLJHQWHJFBKUAG-UHFFFAOYSA-N 282.388 0.987 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)NC[C@H](O)C(=O)O 90261649 JGIUZBDUKJXNPS-SCZZXKLOSA-N 253.254 0.016 0 40 CCAB CC1(C)O[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1 2083270 KEJGAYKWRDILTF-KBDSZGMXSA-N 260.286 0.375 0 40 CCAB COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C)cc1 2557515 XUMMBVXGIOJOPC-CMPLNLGQSA-N 299.348 0.292 0 40 CCAB COc1ccc2c(c1)CC[C@](O)(S(=O)(=O)O)C2 2547896 PCCWBYPCDQSIJI-NSHDSACASA-N 258.295 0.760 0 40 CCAB CC(C)n1c(N2CCNCC2)cc(=O)n(C(C)C)c1=O 45796180 PGRBKFZQBCRUEA-UHFFFAOYSA-N 280.372 0.581 0 40 CCAB CCOC(=O)/C=C1\COc2nc(N)nc(O)c2N1 104218248 HPOVSYUDVFTCPD-HWKANZROSA-N 252.230 0.016 0 40 CCAB O=S1(=O)CCN(Cc2nnsc2Cl)CC1 36820288 BPOLJFHNEDPXDO-UHFFFAOYSA-N 267.763 0.422 0 40 CCAB OC1CCN(Cc2nnnn2-c2ccccc2)CC1 32759374 PNZDGAAEKZNJHP-UHFFFAOYSA-N 259.313 0.619 0 40 CCAB Cn1cc(NC(=O)CC(C)(C)C)c(=O)n(C)c1=O 96418379 LKJILNNIQWMUTF-UHFFFAOYSA-N 253.302 0.459 0 40 CCAB CCc1nnsc1C(=O)NCCNc1cnccn1 32828311 MXNUFTUIGJEQCU-UHFFFAOYSA-N 278.341 0.732 0 40 CCAB COCCCNS(=O)(=O)c1ccc(NC(C)=O)cc1 2635291 XNFKYFKIXKTAKG-UHFFFAOYSA-N 286.353 0.960 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)CN1CCSC1=O 42367543 HHFAOHMUZMGWOE-VIFPVBQESA-N 268.342 0.557 0 40 CCAB C[C@@H]1c2ncc(Cn3cncn3)n2CCN1[C@H]1CCOC1 107218881 LOKCBFVXKHNIPH-NEPJUHHUSA-N 288.355 0.688 0 40 CCAB Cc1ncc(CN2CC[C@@H]3OCCN(C)[C@H]3C2)cn1 108525157 ZMBIPGKAEOQLNY-KBPBESRZSA-N 262.357 0.690 0 40 CCAB C[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1638002 WUGMRIBZSVSJNP-PELKAZGASA-N 275.308 0.627 0 40 CCAB endogenous,in-man CS(=O)(=O)NCC(=O)N1CCC[C@@H]1C1CCCC1 57048021 BKIPKVGYRIHJLM-LLVKDONJSA-N 274.386 0.717 0 40 CCAB COCCn1cc(NC(=O)N2CCOC[C@@H]2C)cn1 47876471 FRDQANSQNCLWQI-JTQLQIEISA-N 268.317 0.782 0 40 CCAB Cn1cnnc1S(=O)(=O)Cc1ccccc1F 44947097 JGWKEGGKPYTVJH-UHFFFAOYSA-N 255.274 0.928 0 40 CCAB CC(=O)NCCC(=O)NCCN1CCc2ccccc2C1 45076645 JQKKNQACHLVXQK-UHFFFAOYSA-N 289.379 0.687 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CCNS(C)(=O)=O 49067216 GVJQBMBOCZEYGI-NXEZZACHSA-N 262.375 0.621 0 40 CCAB CN(C(=O)COC(=O)c1nccnc1N)c1ccccc1 7984156 VHIBOQHEQCTGIF-UHFFFAOYSA-N 286.291 0.879 0 40 CCAB O=C(NC[C@@H](O)c1ccccc1)C(=O)Nc1ccncc1 13690487 QSAXNWNBAMMNQX-CYBMUJFWSA-N 285.303 0.870 0 40 CCAB C[C@H]1CN(C(=O)COc2ccccc2C(N)=O)C[C@H](C)O1 4562698 XEBXFNNYURXLIW-QWRGUYRKSA-N 292.335 0.800 0 40 CCAB CCNC(=O)C1=C(O)c2ccccc2N(C)S1(=O)=O 5857579 WGTNMCLZUKVSFD-UHFFFAOYSA-N 282.321 0.829 0 40 CCAB Cc1ncn(C[C@H](O)CN2C[C@@H](C)O[C@H](C)C2)c(=O)c1C 96007226 PJJKEOYBVPYVFJ-JTNHKYCSSA-N 295.383 0.330 0 40 CCAB COC(=O)c1ccc(C(=O)N[C@H]2CCC(=O)NC2)s1 72062902 MSKCHPMEOZZKKB-ZETCQYMHSA-N 282.321 0.543 0 40 CCAB Cc1nc2ncccc2c(=O)n1CCNC(=O)C1CC1 95475566 MWLPWLPFPUUPQI-UHFFFAOYSA-N 272.308 0.626 0 40 CCAB C[C@H]1CCC[C@H](C)N1C(=O)N1CCn2c(nn(C)c2=O)C1 95460035 FUIOJXUQCPNYJV-QWRGUYRKSA-N 293.371 0.780 0 40 CCAB CC(C)[C@@H](O)CNC(=O)Nc1cccn(C)c1=O 76081641 GMDWIRRLISLHIN-JTQLQIEISA-N 253.302 0.524 0 40 CCAB C[C@@H]1CN(C(=O)C2=COCC2)C[C@H]1N1CCOCC1 76056118 NPDWNYOZIAZJQU-DGCLKSJQSA-N 266.341 0.470 0 40 CCAB CC(=O)N[C@@H](C(=O)/N=c1/sccn1C)C(C)C 95947759 CDDZPMUJBPQWRS-IAJSMXOOSA-N 255.343 0.675 0 40 CCAB CN(C)S(=O)(=O)N(C)CCOC(=O)[C@@H]1CC=CCC1 78715092 IUSKTQHDSPUEGR-LLVKDONJSA-N 290.385 0.624 0 40 CCAB CCN(CCO)S(=O)(=O)c1ccc(Cl)c(N)c1 37899860 BLSJPEOWHQMLEN-UHFFFAOYSA-N 278.761 0.925 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CO 218422131 MCLNCOFIIYRDIX-DCAQKATOSA-N 275.757 0.540 0 40 CCAB Cc1ccc(C)c(-n2c(=O)cc(C(=O)O)[nH]c2=O)c1 222648463 XKNMTLVOASKYBB-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB CCOC(=O)c1ccc(N2CCNC(=O)C2)c(N)c1 41082185 WXPWKAUBYOFBDN-UHFFFAOYSA-N 263.297 0.382 0 40 CCAB O=C1CNC(=O)N1CCCn1c2c(sc1=O)CCCC2 131639555 MBOQYTBJJFBPAO-UHFFFAOYSA-N 295.364 0.731 0 40 CCAB CC(=O)N[C@H]1CO[C@@H](CN(C)CCc2ccccc2)[C@@H]1O 514288941 KSSHHIGUFWOACU-HRCADAONSA-N 292.379 0.425 0 40 CCAB biogenic,in-vitro COCCN1CCN(S(C)(=O)=O)Cc2ccc(C)nc21 96199048 DRANTEZLCUHFNN-UHFFFAOYSA-N 299.396 0.618 0 40 CCAB NC(=O)N1CC[C@]2(C[C@@H]2C(=O)Nc2cccnc2)C1 96159199 WYEHCYSTUHTJKV-MFKMUULPSA-N 260.297 0.811 0 40 CCAB CN1CC[C@@]2(CCCN(C[C@@H]3CCOC3)C2)C1=O 96223802 OZNKCNZQCMYUPM-GXTWGEPZSA-N 252.358 0.967 0 40 CCAB COC(=O)[C@H](F)CN1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 252499781 SEDMDNJUQBZWDB-RTXFEEFZSA-N 298.358 0.973 0 40 CCAB O=C1C[C@H](Cn2c(=O)oc3ccc(F)cc32)CN1 902365870 HNMJPZBILPGEGH-ZETCQYMHSA-N 250.229 0.870 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)NC[C@]1(O)CCSC1 75092012 KBKBYIVQRDLELN-CQSZACIVSA-N 297.424 0.954 0 40 CCAB CNC[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O 92134166 FOPWLHJTGAEFIU-MFKMUULPSA-N 275.352 0.281 0 40 CCAB CC(=O)NC(=S)Nc1ccc(OCC(=O)O)cc1 226358526 KRACJKLSQWQUQF-UHFFFAOYSA-N 268.294 0.983 0 40 CCAB CN(N=O)[C@H](CC[C@@H](O)c1cccnc1)C(=O)O 1570001191 ZXOPANHPZHIXSJ-NXEZZACHSA-N 253.258 0.962 0 40 CCAB CC(=O)N(C[C@H](O)CNC(=N)N)c1ccc(C)cc1C 5538461 WHRPNMDNHCDPRH-GFCCVEGCSA-N 278.356 0.500 0 40 CCAB C[C@H]1CC(=O)NN1[C@H](O)c1ccc2c(c1)OCO2 5340434 OYHWMNDJFHVIKP-JVXZTZIISA-N 250.254 0.532 0 40 CCAB COC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 5860675 FFHZLRRTUTVNTA-OAHLLOKOSA-N 288.303 0.943 0 40 CCAB O=C(NCCn1cncn1)c1ccc2nc(C3CC3)cn2n1 1888959365 PWEKKRJZPYGUDN-UHFFFAOYSA-N 297.322 0.628 0 40 CCAB O=C1CS[C@H](c2ccccn2)N1CCN1CCOCC1 19898652 FXJIHMCYZAQVRK-CQSZACIVSA-N 293.392 0.988 0 40 CCAB Cc1nccnc1N1CCN(c2cc(N(C)C)ncn2)CC1 893685748 SCAORJMBXSIWSF-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB CC(C)CCNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 219415 JJJBNJRVJOUMLY-NSHDSACASA-N 276.402 0.820 0 40 CCAB Cc1nn(C)c(C)c1C(=O)C(=O)NC[C@H]1CCCO1 69350316 WKDLYZHBVDSXLM-SNVBAGLBSA-N 265.313 0.515 0 40 CCAB Cc1cc(CN2CCC(NS(C)(=O)=O)CC2)no1 40477950 WDDWJHFTVSUJFC-UHFFFAOYSA-N 273.358 0.497 0 40 CCAB COc1ccc2c(c1)[C@H](O)[C@@H](CO)[C@H](C(=O)O)C2 1666249 KPCMTAWMDDCLHG-WOPDTQHZSA-N 252.266 0.594 0 40 CCAB COc1ccc(C(=O)NS(C)(=O)=O)cc1OC 40544036 XGYGHCJXZDRCAB-UHFFFAOYSA-N 259.283 0.393 0 40 CCAB O=C(O)[C@H]1[C@@H]2C(=O)N(Cc3cccnc3)C[C@@]23C=C[C@H]1O3 101478905 SADYJQNJLLWXCC-BLTAXRJOSA-N 286.287 0.448 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NC1=NCCS1 101654920 FAVVFPJSNZXNII-IUCAKERBSA-N 293.348 0.157 0 40 CCAB CC1CCN(S(=O)(=O)NC[C@H]2CCOC2)CC1 45742983 NSAVIYAMSGWLAH-LLVKDONJSA-N 262.375 0.589 0 40 CCAB CO[C@H]1C[C@@H](C(=O)O)N(C(=O)c2cc(C3CC3)on2)C1 36980027 DLZKGIUKRAHKRF-WPRPVWTQSA-N 280.280 0.866 0 40 CCAB CCCn1nc(C(=O)NCCO)c2ccccc2c1=O 2647449 ZKESVDQHSIWZAV-UHFFFAOYSA-N 275.308 0.529 0 40 CCAB O=C(O)CC[C@H](NC(=O)c1n[nH]c2ccccc12)C(=O)O 37395623 UGXOBLDZJCZHAI-VIFPVBQESA-N 291.263 0.611 0 40 CCAB C[C@H](CN(C)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)O 42696155 HIKAXONYQFJDPQ-GHMZBOCLSA-N 296.367 0.957 0 40 CCAB CC[C@@H](C)C(=O)N[C@@](O)(C(=O)OC)C(F)(F)F 2305932 KWXHNPFNVYAWSD-SVGQVSJJSA-N 257.208 0.573 0 40 CCAB CN(C)c1nc(N)nc(CSC2=NCCS2)n1 24949367 NQJQKPQLGUPGLD-UHFFFAOYSA-N 270.387 0.856 0 40 CCAB COc1ccc([C@@]2(C)NC(=O)NC2=O)cc1OC 3268257 JXEXQYITISXIQL-GFCCVEGCSA-N 250.254 0.758 0 40 CCAB C[C@@H]1CN(C(=O)CN2CCC(c3cc[nH]n3)CC2)CCO1 58265339 LJLRPVTWYSGILW-GFCCVEGCSA-N 292.383 0.836 0 40 CCAB CC(C)CN1C[C@@H](C(=O)N2CCN(C)CC2)CC1=O 58309294 BYAVJNCPBKBIFB-LBPRGKRZSA-N 267.373 0.265 0 40 CCAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCOCC1 3333940 MREHMWGBBAZYQO-UHFFFAOYSA-N 295.339 0.100 0 40 CCAB NC(=O)CCSc1nnc(Cc2ccccc2F)n1N 48331742 OONVLZUPSYSUQH-UHFFFAOYSA-N 295.343 0.689 0 40 CCAB O=C(C[C@H]1OC[C@H]2CNCC[C@H]21)NCc1ccco1 306134384 NLMKSWMFJJTSCM-RAIGVLPGSA-N 264.325 0.910 0 40 CCAB COc1cccc(CCNC(=O)NCCCC(N)=O)c1 48803600 YYXOKSVRAAXDIR-UHFFFAOYSA-N 279.340 0.802 0 40 CCAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)O 4218290 YVZWIGYDBXKHQF-SNVBAGLBSA-N 285.321 0.304 0 40 CCAB in-vitro Cc1ccc(CNC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cn1 65449375 YARNLASXNJITEA-GFCCVEGCSA-N 297.380 0.719 0 40 CCAB O=C(O)[C@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 70391060 HAUKCORFBNYADS-CMPLNLGQSA-N 277.276 0.475 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)Cc2ccc(C)nc2)CC1 69951590 LGAATEYDKLCGLC-OAHLLOKOSA-N 291.395 0.848 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 71881979 GYFMILMYWKYQQB-YNEHKIRRSA-N 270.373 0.184 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Sc1nnnn1C(C)(C)C 9218046 SPDNPGWMNQPKPH-LURJTMIESA-N 286.361 0.364 0 40 CCAB CC/C=C(\C)C(=O)NC1CCN(CC(=O)NC)CC1 96305652 CSDZSRFWMFRFBN-VZUCSPMQSA-N 267.373 0.669 0 40 CCAB Cc1n[nH]c([C@@H]2CN(Cc3nnc(C4CC4)o3)CCO2)n1 72300123 GOOYQABMQUKYPO-JTQLQIEISA-N 290.327 0.947 0 40 CCAB COc1ncnc2c1CN(CCN1CCCC1=O)CC2 97201825 GHWZXZBHIMZATQ-UHFFFAOYSA-N 276.340 0.466 0 40 CCAB CN1C(=O)N[C@](C)([C@@H]2CCCN(Cc3ccno3)C2)C1=O 76058791 UZAOOOVWRBAMDG-QMTHXVAHSA-N 292.339 0.827 0 40 CCAB CCNC(=O)[C@@H]1CCCN(c2nccn(C3CC3)c2=O)C1 95464261 XUHBLOZMZZJKTR-LLVKDONJSA-N 290.367 0.931 0 40 CCAB CC(C)(C)OC(=O)[C@@](C)(O)CNC(=O)c1cnsn1 95943966 VEMDIOFYSGQUDE-NSHDSACASA-N 287.341 0.361 0 40 CCAB Cn1ccnc1-c1ccc(NC[C@H]2COCCO2)nn1 67894229 PVZFGVPSMIWMSZ-JTQLQIEISA-N 275.312 0.704 0 40 CCAB O=C(O)c1c[nH]c(=O)n(-c2cc(F)ccc2F)c1=O 61957814 NWBDMVLQGXVHCZ-UHFFFAOYSA-N 268.175 0.502 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(CN)CO)cc1 217988677 DTABIPZCLINBAH-RYUDHWBXSA-N 255.339 0.478 0 40 CCAB CC(C)(CN1CCOCC1)CN1CCO[C@H](CCO)C1 32534827 MBIUTTSCOPWNAS-CQSZACIVSA-N 286.416 0.428 0 40 CCAB COCCNC(=O)c1ccnc(C2CCNCC2)c1 72387033 NULOERHCXMXMIF-UHFFFAOYSA-N 263.341 0.925 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CN 218510368 CFJNUHLWRHXHON-VWYCJHECSA-N 274.773 0.507 0 40 CCAB COc1cc2nc(CN(C)CCO)[nH]c(=O)c2cc1OC 40473161 URDTYJQXHSLVMH-UHFFFAOYSA-N 293.323 0.364 0 40 CCAB CCN(C(C)=O)[C@H]1CCCC[C@@H]1NC(=O)[C@H](C)N 79417664 XBWNRCVUZNTKHI-DLOVCJGASA-N 255.362 0.629 0 40 CCAB CN1CCC[C@H]1c1cncc(C(=O)N2CCOCC2)n1 72387021 VYWGHBFUCYFCHV-ZDUSSCGKSA-N 276.340 0.716 0 40 CCAB Cc1noc(CN2CCN(Cc3cc(C)on3)CC2)n1 42505071 CLKPMVLTRZEOIJ-UHFFFAOYSA-N 277.328 0.992 0 40 CCAB CCOC(=O)[C@H]1CN(c2cccc(C)c2)C(=O)C(=O)N1 225794392 JWKOMGHBCHERMH-LLVKDONJSA-N 276.292 0.390 0 40 CCAB CN1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 225467968 HVAOJPNZIUKTDS-UHFFFAOYSA-N 297.424 0.889 0 40 CCAB biogenic,in-vitro Nc1ncnc2c1nc(S)n2CCCC(=O)O 227144494 ZVMKJCRDUFOINY-UHFFFAOYSA-N 253.287 0.562 0 40 CCAB O[C@H]1C[C@@H]2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@H]23)OCO5 86021269 VJILFEGOWCJNIK-UPQXFOSJSA-N 289.331 0.829 0 40 CCAB biogenic O=C(NCCN1C(=O)CCCC1=O)C1CC=CC1 96443769 SZUOBXACGOKDDN-UHFFFAOYSA-N 250.298 0.608 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(C)cc1 96525224 GGSPFSFJGRUMBT-RYUDHWBXSA-N 257.355 0.790 0 40 CCAB CN(C)C(=O)N1CCC2(CC1)C[C@@H](N(C)C)CO2 96047936 QMUUGRRJTAYBNE-LLVKDONJSA-N 255.362 0.853 0 40 CCAB COCC(=O)N1CC[C@H]2OCCC[C@]2(COC)C1 96056775 DLXZKKHQMJTDJO-DGCLKSJQSA-N 257.330 0.677 0 40 CCAB COC[C@]1(N)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 242750488 ZOMIGFUFSAILRV-UTUOFQBUSA-N 273.329 0.680 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)Cc2c(C)noc2C)[C@H]1O 257314544 UXKYKFIQFOYYKH-NQBHXWOUSA-N 268.313 0.488 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cncc(C)c2)[C@H]1O 257330340 XNYOIZURDVDZBZ-IJLUTSLNSA-N 250.298 0.658 0 40 CCAB Nc1cccc([C@H]2CN(C(=O)c3ccnnc3)CCO2)n1 257211619 BZOOQSBCMLRLPB-GFCCVEGCSA-N 285.307 0.668 0 40 CCAB NCCn1cc(C(=O)N2CCc3cc(F)c(F)cc32)nn1 563450316 DZTDLBAIVNODAM-UHFFFAOYSA-N 293.277 0.718 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 44305395 LJPIXRSIGMFQCW-GHMZBOCLSA-N 291.417 0.323 0 40 CCAB C[C@H]1CCCN(CCNC(=O)[C@@H]2CCS(=O)(=O)C2)C1 46878701 WDQGOBMIMTXZSW-NWDGAFQWSA-N 288.413 0.269 0 40 CCAB C[C@@H]1CNCCN1S(=O)(=O)Cc1ccc(F)cc1 54371576 NBZBGPYYDIMDBN-SNVBAGLBSA-N 272.345 0.949 0 40 CCAB O=C(c1cc(F)cc(F)c1)N1CCS(=O)(=O)CC1 57794192 PCQSNBYIILLWCX-UHFFFAOYSA-N 275.276 0.835 0 40 CCAB O=C(N1CCOCC1)N1C[C@H]2CN(C3CC3)C[C@@H]2C1 585384312 VLBZJVQIWIIZEO-VXGBXAGGSA-N 265.357 0.465 0 40 CCAB CC(C)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1 1549160089 AEYSXBWGIAVYTF-YNEHKIRRSA-N 266.345 0.282 0 40 CCAB CCOc1ccccc1C(=O)N1CCN(CC(=O)O)CC1 35680318 UUQBYEBFEWKXCI-UHFFFAOYSA-N 292.335 0.928 0 40 CCAB Cc1cnc(N(C)[C@@H]2CCCN(CC(N)=O)C2)nc1 1889062005 PVCHXJOBXXSFTL-LLVKDONJSA-N 263.345 0.171 0 40 CCAB CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2(F)CC2)O1 1565549336 POEFRDWUOQWQJU-MXWKQRLJSA-N 284.331 0.725 0 40 CCAB CN1CCC(O)(/C=C/C2(O)CCN(C)CC2)CC1 5395813 ISEROGBNWYUVAD-ONEGZZNKSA-N 254.374 0.456 0 40 CCAB O=C(NCc1ccccc1Cl)C(=O)NCC1(CO)CC1 49030094 UHLXCPXAXWPFSQ-UHFFFAOYSA-N 296.754 0.845 0 40 CCAB O=c1ccncn1CC1CCN([C@H]2CC[C@@H]2O)CC1 585636870 OEZMFHZWRQYYOP-STQMWFEESA-N 263.341 0.479 0 40 CCAB C[C@H](C(=O)NC1CC1)S(=O)(=O)Cc1nc(C2CC2)no1 40106357 HNGDDUJWXQFWIO-SSDOTTSWSA-N 299.352 0.529 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc2cn[nH]c12 40490353 IGHANIGTPDBYTA-SECBINFHSA-N 279.321 0.480 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccncc1 40480306 FDMAGMRBYKETCU-UHFFFAOYSA-N 274.280 0.338 0 40 CCAB CCC[C@H]1CC(=O)NC1(C(=O)OCC)C(=O)OCC 2036223 KTRDJYLZVTYUFD-VIFPVBQESA-N 271.313 0.788 0 40 CCAB C[C@H](NS(=O)(=O)c1cnn(C)c1)[C@@H]1CCCO1 40528100 NRZXEXPRQSGKIU-WPRPVWTQSA-N 259.331 0.266 0 40 CCAB OCCNc1nc(N2CCCC2)nc2nccnc12 32104941 JZBWFEZPYXBSKH-UHFFFAOYSA-N 260.301 0.424 0 40 CCAB C[C@H]1CN([C@H](C)CNC(=O)c2ccc(O)nn2)C[C@@H](C)O1 29879834 YRXCJLHLQVRPCK-MXWKQRLJSA-N 294.355 0.410 0 40 CCAB CC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)O 59901760 HGRQBCVXVCWXLS-LLVKDONJSA-N 265.265 0.709 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H]1CCCNC1 44502716 KUFZHLUTCSAWTL-LLVKDONJSA-N 286.401 0.315 0 40 CCAB CN(C)C(=O)C1CCN(C(=O)C(F)(F)F)CC1 61997465 FROPIOSKWSVRNB-UHFFFAOYSA-N 252.236 0.876 0 40 CCAB CC(=O)N1CCCN(C(=O)[C@H](C)n2cccn2)CC1 44684938 RITVVRKXFIJPOT-NSHDSACASA-N 264.329 0.525 0 40 CCAB CCNC(=O)CNC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 58179775 SEHUQXCLCNQVCL-LLVKDONJSA-N 297.399 0.523 0 40 CCAB CC(C)Oc1ccc(CNC(=O)[C@@H]2CC(=O)N(C)C2)cn1 44953829 LCCMPVPXPRCKQZ-GFCCVEGCSA-N 291.351 0.963 0 40 CCAB COC[C@H](C)NC(=O)Cn1c(=O)cnc2ccccc21 3391017 VWVCLDUXTSHUTQ-JTQLQIEISA-N 275.308 0.548 0 40 CCAB COc1ccccc1C(=O)NCC(=O)N1CCOCC1 3523373 LNUYHAAGYUMTGL-UHFFFAOYSA-N 278.308 0.284 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1cc(F)cc(F)c1 13005721 JLHOSNIOLLUJDL-UHFFFAOYSA-N 278.280 0.244 0 40 CCAB COc1ccccc1CC(=O)N[C@@H]1CCC(=O)NC1=O 82261936 DNJHUNOXSDHNOV-SNVBAGLBSA-N 276.292 0.159 0 40 CCAB Cc1cc(NC(=O)CN[C@@H]2CCc3ncnn3C2)no1 69628207 UVMDUXQUPWMMHK-SECBINFHSA-N 276.300 0.118 0 40 CCAB COCCN1CCN(CC2CCN(C(C)=O)CC2)C[C@@H]1C 69770036 ABLOHOGCRMRNGJ-AWEZNQCLSA-N 297.443 0.897 0 40 CCAB Cn1ccc(NC(=O)CN2CCCCCC2=O)n1 24478491 NVIXUCUCCXCDPK-UHFFFAOYSA-N 250.302 0.761 0 40 CCAB CCn1cnnc1CNC(=O)[C@H]1CC(=O)N(C(C)C)C1 65575882 QLAWFJDNUPMPMI-JTQLQIEISA-N 279.344 0.171 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)NCC2CCCC2)CC1 65592361 QNFRRXHTWFKIAQ-GFCCVEGCSA-N 269.389 0.885 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)[C@H](C)OCC2CC2)CC1 69951636 SRFOTOCRVJKABP-GXTWGEPZSA-N 284.400 0.717 0 40 CCAB CS(=O)(=O)c1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 4721903 GHWGZUFMPNZDMM-UWVGGRQHSA-N 287.362 0.878 0 40 CCAB COc1ccccc1S(=O)(=O)N1CCNCC1 15043027 IKDXZUQJKFOCJS-UHFFFAOYSA-N 256.327 0.289 0 40 CCAB CN1C(=O)[C@]2(CCN(S(C)(=O)=O)C2)c2ccccc21 65249201 LRHOKWLGBIOBNM-ZDUSSCGKSA-N 280.349 0.566 0 40 CCAB Cc1nnnn1[C@H](C(=O)NCc1ccon1)c1ccccc1 19730865 YVVXQFWUVZVMNZ-ZDUSSCGKSA-N 298.306 0.875 0 40 CCAB Cc1cccc(C(=O)N2CCO[C@@H](CC(=O)O)C2)n1 91293029 GGIHJHJZKIKPBZ-JTQLQIEISA-N 264.281 0.706 0 40 CCAB CN1CCN(C(=O)CNCc2c[nH]nc2C(C)(C)C)CC1 71837115 HWTJYGBYUMXWAQ-UHFFFAOYSA-N 293.415 0.571 0 40 CCAB COC[C@H](O)CNc1cc(C(F)(F)F)nc2ncnn12 71910616 REGAXHUFPHQBLC-ZCFIWIBFSA-N 291.233 0.562 0 40 CCAB Cc1cc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)[nH]n1 72269075 OHJOFUZRQXGGCT-QWHCGFSZSA-N 278.356 0.389 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)CN2CCCNC2=O)no1 72299012 DPWVNLPWZWSOHA-SNVBAGLBSA-N 293.327 0.457 0 40 CCAB NC(=O)OCCNC(=O)c1occc1Br 97046247 GXESEJKYSDSDLS-UHFFFAOYSA-N 277.074 0.867 0 40 CCAB CCCn1nc2c(cc1=O)CN([C@H]1C[C@H](C)OC1=O)CC2 76064577 ASTIHFOOPMZESY-GWCFXTLKSA-N 291.351 0.715 0 40 CCAB CN1CC[C@@H](NC(=O)c2cc(Br)c[nH]2)C1=O 78846558 XPXMVKOBQUGNQY-SSDOTTSWSA-N 286.129 0.738 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CO 218492389 YCFCQWGIZJQVDB-AXFHLTTASA-N 259.302 0.026 0 40 CCAB COC(=O)[C@@H]1CCc2nc(S(C)(=O)=O)ncc2C1 217774129 PAURVEXJAJVACL-SSDOTTSWSA-N 270.310 0.158 0 40 CCAB CCOC(=O)CC(=O)CS(=O)(=O)c1ccccc1 34161421 UWOYQILWJSNYPM-UHFFFAOYSA-N 270.306 0.983 0 40 CCAB Cn1cc(S(=O)(=O)N2CCC[C@H]2c2cc[nH]n2)cn1 72364559 YNASIABLPGBWKE-NSHDSACASA-N 281.341 0.669 0 40 CCAB O=C(N[C@H](CO)C(=O)O)OCc1ccc([N+](=O)[O-])cc1 146652534 PWRYFWOONBQNDD-SECBINFHSA-N 284.224 0.267 0 40 CCAB O=C(NCC[C@H](O)C1CC1)C(=O)NCc1ccco1 77108199 DQBHXIBKSWHIIT-NSHDSACASA-N 266.297 0.173 0 40 CCAB C[C@@H](CNC(=O)c1ccc(N(C)C)cc1F)c1nnn[nH]1 97377510 ZAMYWFYWNKQLCR-QMMMGPOBSA-N 292.318 0.938 0 40 CCAB CCN1CCc2cc(C(=O)NC)c(N(C)C)nc2CC1 96260320 XQNOQMPXOSNVBW-UHFFFAOYSA-N 276.384 0.928 0 40 CCAB O=C(NC[C@@H](O)c1cccnc1)c1ccc(Cl)nn1 95698975 DLTVTTAJIDHOAZ-SNVBAGLBSA-N 278.699 0.988 0 40 CCAB COCCCNc1cc(C(=O)N2CCOCC2)nc(C)n1 96182663 IMWYMNJKTFSCEP-UHFFFAOYSA-N 294.355 0.706 0 40 CCAB CN(C)Cc1n[nH]c2c1CCN(C(=O)c1ccc[nH]1)C2 96255841 PRFSBVLFJVYVHG-UHFFFAOYSA-N 273.340 0.998 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](O)c1cccc(F)c1 96522001 NRMQEDGOPZKMQH-GHMZBOCLSA-N 262.302 0.655 0 40 CCAB COc1ccnc(N2CCc3ncnc(OC)c3C2)n1 97202457 PFXKJHOIZOWLKC-UHFFFAOYSA-N 273.296 0.847 0 40 CCAB CCn1ccc(NC(=O)CNC(=O)c2ccnn2C)n1 96192622 GKHDLFVVDRXEHQ-UHFFFAOYSA-N 276.300 0.005 0 40 CCAB O=C1N[C@@]2(CCNC2)C(=O)N1Cc1ccc(F)cc1 98212696 RTSMHBVKXQWVQV-CYBMUJFWSA-N 263.272 0.610 0 40 CCAB CS(=O)(=O)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1 247495105 CTNGMLNCMFQESP-VXGBXAGGSA-N 281.381 0.405 0 40 CCAB CCn1ncc(CNc2cnn(CCO)c2)c1F 256053208 QMZLWEDWVCAJFP-UHFFFAOYSA-N 253.281 0.843 0 40 CCAB COc1ncccc1C(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 257216045 CSWAOYRSMLSCHO-CHWSQXEVSA-N 291.351 0.371 0 40 CCAB CN1CC[C@H](c2ccnc3c(C(=O)N(C)C)cnn23)C1 257248775 JFDRAKJHPCLOSE-JTQLQIEISA-N 273.340 0.850 0 40 CCAB O=C(c1ccncn1)N1CC[C@H](O)[C@]2(CCCO2)C1 257259793 LAAZGGLQLGKFHA-AAEUAGOBSA-N 263.297 0.233 0 40 CCAB CCn1cc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cn1 257320453 VWXAKSJFGWSQIJ-AAEUAGOBSA-N 265.313 0.269 0 40 CCAB CC(C)n1nc(N)cc1C(=O)NCCCN1CCOCC1 685936637 MOGKXTQFLZLPSY-UHFFFAOYSA-N 295.387 0.498 0 40 CCAB COc1cccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1 44456462 KGVDCMRJLXDXCK-JTQLQIEISA-N 283.349 0.860 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H]2CCNC2)cc1C 52093376 HEOTWOWFUUIXNQ-JTQLQIEISA-N 270.354 0.644 0 40 CCAB COCCNC(=O)NCC1CCN(c2cnccn2)CC1 70930687 SVOFHMHCYRFMOM-UHFFFAOYSA-N 293.371 0.639 0 40 CCAB O=C(c1ccccc1F)N1CC[C@@H](N2C(=O)CNC2=O)C1 585331126 CJPFIWIRLVYKHK-SECBINFHSA-N 291.282 0.592 0 40 CCAB CC(=O)NCCS[C@H](NC(=O)c1ccccc1)C(=O)O 5602270 NRMSPNBZKGARDW-LBPRGKRZSA-N 296.348 0.696 0 40 CCAB COc1ccccc1CC(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 1848354785 NDNZDKZTKXASBS-LALPHHSUSA-N 279.336 0.628 0 40 CCAB CCOC(=O)C1=C(CN2C[C@@H](C)OC[C@@H]2C)NC(=O)NC1 27644439 ZBUXMWFSHDLJFY-VHSXEESVSA-N 297.355 0.226 0 40 CCAB CN1C[C@]2(CCN(C(=O)c3cncs3)C2)COCC1=O 2037984549 FJNBDEBJHZXISK-ZDUSSCGKSA-N 295.364 0.464 0 40 CCAB COCC[C@@](C)(O)CNC(=O)COc1cccc(OC)c1 266565177 RIYYOSXPYJQTNH-OAHLLOKOSA-N 297.351 0.978 0 40 CCAB CC(=O)N1C[C@@H](C)[C@@]2(CCN(CCN3CCCC3)C2=O)C1 2055713325 ATBAIOPRGXACEX-CZUORRHYSA-N 293.411 0.799 0 40 CCAB O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CC[C@H](N2C(=O)COC2=O)C1 225702759 PGOJJLRIHFWPED-BJDJZHNGSA-N 290.319 0.778 0 40 CCAB NC(=O)C1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 118412 APNHGIFLEPTXPM-CYBMUJFWSA-N 296.342 0.763 0 40 CCAB COc1ccc([C@H]2NC(=O)CC[C@@H]2N)cc1OC 1767142 NWEYOHGLPKLTPH-TVQRCGJNSA-N 250.298 0.982 0 40 CCAB CCOc1ncccc1CNC(=O)c1ccc(=O)[nH]n1 31322464 HECNCENNZVXBKK-UHFFFAOYSA-N 274.280 0.494 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)NCCc1c[nH]c2ccccc12 10017685 SKQSZYOUKFIPNI-SNVBAGLBSA-N 289.335 0.324 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)/C(=C\C(C)C)NC(C)=O 104193818 LGAKADQGRWTJDJ-OBIHZWKSSA-N 282.340 0.826 0 40 CCAB C[C@@H](Sc1nc2sccc2c(=O)n1C)C(N)=O 36796630 RSHUFCLAKUSOPW-RXMQYKEDSA-N 269.351 0.961 0 40 CCAB Cc1noc(C)c1CC(=O)N1CC[C@@H](C(N)=O)C1 41130701 ADCIILUJJRGVOA-SECBINFHSA-N 251.286 0.168 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)C)cc1 33026312 RWMFLPCBFPGRBY-VIFPVBQESA-N 286.353 0.450 0 40 CCAB C[C@@H](C(=O)NC[C@@H](c1ccco1)N(C)C)n1cncn1 42476219 XHVZOMPYKLYILZ-QWRGUYRKSA-N 277.328 0.851 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)N[C@H]1CCS(=O)(=O)C1 42869893 JVRGLIRWVOZBOF-QWRGUYRKSA-N 290.385 0.242 0 40 CCAB C[C@@]12NC(=S)N[C@@H](c3ccccc3O1)[C@H]2C(N)=O 106222842 LLGXLATYNRJHFH-HOTUBEGUSA-N 263.322 0.416 0 40 CCAB COc1ccc(OC)c([C@@H]2NC(=S)N=C(N)N2)c1 34926936 YQNKFHQBVPGAQD-VIFPVBQESA-N 266.326 0.495 0 40 CCAB COc1ccc(C(=O)N2CCO[C@@H](C(=O)O)C2)c(OC)c1 43700483 MHMISWPSGLORPD-GFCCVEGCSA-N 295.291 0.629 0 40 CCAB CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2 47652426 LSMOFUPQNKULSD-UHFFFAOYSA-N 296.392 0.980 0 40 CCAB CCOCC(=O)NCc1nnc(S)n1C1CC1 109056146 QHHRXPKLBJWDRB-UHFFFAOYSA-N 256.331 0.554 0 40 CCAB CCN1CCN(C(=O)Cn2nc(C)cc2C)CC1 27982478 QADYSWVPQZHPJX-UHFFFAOYSA-N 250.346 0.664 0 40 CCAB O=S1(=O)CC[C@@H](NC(=S)Nc2nccs2)C1 3268544 FQZIMIMKEHUCPU-ZCFIWIBFSA-N 277.396 0.617 0 40 CCAB CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 22264980 BQAXHBKIOAXGEB-ZETCQYMHSA-N 276.745 0.753 0 40 CCAB COc1ncccc1CNC(=O)[C@@H](C)S(C)(=O)=O 48112862 AEDRHEKASJFUJC-MRVPVSSYSA-N 272.326 0.140 0 40 CCAB Cc1cc(C(=O)NCc2ccc(-n3cncn3)nc2)on1 48302432 WQUSOGVUJJKXHL-UHFFFAOYSA-N 284.279 0.889 0 40 CCAB CCS(=O)(=O)NCCCN1C[C@H](C)O[C@@H](C)C1 48333445 YMMUGTQWXCNILP-QWRGUYRKSA-N 264.391 0.425 0 40 CCAB C[C@H](OC(=O)c1cc(=O)c2ccccc2o1)C(N)=O 3472325 YAZLRPNTGRQMAW-ZETCQYMHSA-N 261.233 0.824 0 40 CCAB O=C(CN1C(=O)C2(CCCC2)N=C1O)N1CCCC1 3505759 PKYBCAPTBDAUEV-UHFFFAOYSA-N 265.313 0.678 0 40 CCAB COc1ccccc1S(=O)(=O)NCC[C@@H](C)N 63171181 DXACKQPLTLXRRV-SECBINFHSA-N 258.343 0.711 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)N(C)[C@H](C)C2CC2)n(C)c1 65574958 ACDZMICLLLNWCJ-SECBINFHSA-N 299.396 0.804 0 40 CCAB C[C@@H]1CN(C(=O)COc2ccccc2C(N)=O)C[C@@H](C)O1 4562699 XEBXFNNYURXLIW-GHMZBOCLSA-N 292.335 0.800 0 40 CCAB O=C(CCn1cnnn1)Nc1ccc(C(=O)O)cc1 4744698 FFUFBQHOMOYAMK-UHFFFAOYSA-N 261.241 0.400 0 40 CCAB NCc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 22215427 SYPALRBQWMOMQF-UHFFFAOYSA-N 270.354 0.291 0 40 CCAB Cn1ncc(CN)c1COCCN1CCCCC1 408716168 JOJKICCVEQDPDZ-UHFFFAOYSA-N 252.362 0.881 0 40 CCAB CCOCCN1CCN([C@@H](C)C(=O)N2CCCC2)CC1 69658375 GJOMOCZCGIBFNL-AWEZNQCLSA-N 283.416 0.651 0 40 CCAB C[C@H]1CCCN(C(=O)CN[C@@H]2CCc3ncnn3C2)C1 69739223 AVTRSNYOZRLPHR-NWDGAFQWSA-N 277.372 0.441 0 40 CCAB Cc1ccc(F)cc1NC(=O)CN1C(=O)CN(C)C1=O 9256228 WUCBZUMELVBABQ-UHFFFAOYSA-N 279.271 0.967 0 40 CCAB OC[C@@H]1COCc2nn(CC3CCOCC3)cc21 306143933 YRENIZPODBGTSP-LLVKDONJSA-N 252.314 0.916 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCNC[C@@H]1C 94345754 ODWMNZLKADUHRD-XVKPBYJWSA-N 272.374 0.303 0 40 CCAB CC(=O)N1CC(=O)N(c2ccccc2)C[C@]12CCNC2 306140544 UWYFDHJWLHWMKM-OAHLLOKOSA-N 273.336 0.614 0 40 CCAB CNC(=O)COc1cccc(CNCc2cnn(C)c2)c1 97159101 KOWAAOCJTFUIKR-UHFFFAOYSA-N 288.351 0.835 0 40 CCAB CCN1CCC[C@@H](Nc2ncnc3c2cnn3CCO)C1 97200373 ZPMNPGRIRKAMHS-LLVKDONJSA-N 290.371 0.715 0 40 CCAB CCCN1CCC(NC(=O)[C@@H](C)N2CCN(C)CC2)CC1 84755298 PRMGSTRDTAVPCN-CQSZACIVSA-N 296.459 0.613 0 40 CCAB CC(=O)Nc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1 20309978 DIBBCKYCLQOSQA-SECBINFHSA-N 261.281 0.483 0 40 CCAB Cc1nnc([C@H](NC(=O)c2ccccc2)C(N)=O)o1 27026995 PYSQALBTLBOXRA-SECBINFHSA-N 260.253 0.334 0 40 CCAB CCCCNC(=O)CN1Cc2ccccc2C[C@@H]1C(N)=O 35335120 LVAYMCDONXZAOJ-CQSZACIVSA-N 289.379 0.815 0 40 CCAB CCCN1CCCN(C(=O)CCS(C)(=O)=O)CC1 77009983 JWNZMLLIHDVAQK-UHFFFAOYSA-N 276.402 0.365 0 40 CCAB CC1(C)NC(=O)N(CCS[C@H]2CCCCNC2=O)C1=O 78555700 ZVWKMEUBCOTJFN-VIFPVBQESA-N 299.396 0.719 0 40 CCAB CC(C)[C@H](N)C(=O)N(CC(=O)c1cnccn1)C1CC1 79435860 NVJJFJPEDZRSHG-ZDUSSCGKSA-N 276.340 0.634 0 40 CCAB Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)C 48665761 FJCGEJKLBIABDD-UHFFFAOYSA-N 277.367 0.649 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)C[C@H]1C(=O)O 95743085 BCVKDKLIASJMTL-SFYZADRCSA-N 293.341 0.494 0 40 CCAB O=C(c1ccsc1)N1C[C@H]2CCN(CCO)C(=O)[C@@H]2C1 96081983 XOLMZNWFQQCAKZ-ZYHUDNBSSA-N 294.376 0.661 0 40 CCAB CCn1nc(NC(=O)[C@@]2(C)CN(C)CCO2)cc1C 257246784 IVVHIFZMTNMNGW-CYBMUJFWSA-N 266.345 0.871 0 40 CCAB CCO[C@@H]1C[C@H]1C(=O)N(C)C[C@H](C)c1nnn[nH]1 252587147 VWFPXWCUYGXUSN-DJLDLDEBSA-N 253.306 0.187 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(CCc2ccccc2)C1 257319618 VTHGXQFGYNGVKX-OAHLLOKOSA-N 275.396 0.839 0 40 CCAB O=C(O)CCC(=O)N[C@@H]1CCCC[C@@H](N2CCCC2)[C@@H]1O 257301741 RZTKYBTZEGFNBB-LALPHHSUSA-N 298.383 0.735 0 40 CCAB CCS(=O)(=O)CCN1Cc2ccnn2C[C@H](OC)C1 253490137 HPRJNSFORHLSCM-GFCCVEGCSA-N 287.385 0.148 0 40 CCAB O=C(O)c1ccc(C(=O)O)c(CCO)c1CCO 87489391 NVKOZICYPRBHHK-UHFFFAOYSA-N 254.238 0.153 0 40 CCAB Cc1noc(CCCC(=O)N[C@H]2CCS(=O)(=O)C2)n1 44939326 SHGHQTRPGZMITD-VIFPVBQESA-N 287.341 0.004 0 40 CCAB O=C1CN(C(=O)c2ccccn2)[C@@H]2CCCC[C@H]2N1 89878913 PUCHBCHQOZGSBV-ZYHUDNBSSA-N 259.309 0.965 0 40 CCAB O=S(=O)(N[C@H]1CCCN(C[C@H]2CCOC2)C1)C1CC1 1889116277 NPRQMFXMGOIURD-NEPJUHHUSA-N 288.413 0.569 0 40 CCAB CC(C)c1noc(CN2CC[C@@](F)(C(N)=O)C2)n1 1849641856 OGDQCCMYXSUSSR-NSHDSACASA-N 256.281 0.592 0 40 CCAB CCc1ccc(C(=O)NC(=S)NCC(=O)O)cc1 226354580 OFGOIAYKWNRDEB-UHFFFAOYSA-N 266.322 0.938 0 40 CCAB O=C1NCCN1C(=O)N1CCN(c2ccccn2)CC1 575607321 NDYADFHXZJVGLH-UHFFFAOYSA-N 275.312 0.349 0 40 CCAB Cc1noc(C)c1CC(=O)N1CC[C@@](O)(CN(C)C)C1 257209297 BPUSYUWTYFRDSP-CQSZACIVSA-N 281.356 0.359 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@H]1CCCCN1 44492993 FEINKNSPMYSMOO-LLVKDONJSA-N 286.401 0.457 0 40 CCAB CN(C)C(=O)NC1CC2(CCN(C(=O)c3cc[nH]n3)C2)C1 1565544616 OEMHCKBVWOHTKN-UHFFFAOYSA-N 291.355 0.676 0 40 CCAB CN(C)C1CC2(CCN(C(=O)c3ncn(C)n3)CC2)C1 1565545723 LPGHTDLPRNSSMY-UHFFFAOYSA-N 277.372 0.762 0 40 CCAB CNC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 13635160 MYLYAWRNYSOACB-ZJUUUORDSA-N 263.366 0.772 0 40 CCAB C=CC(=O)N1CCC[C@@](C(=O)N(C)C)(n2cccn2)C1 2055772049 SUGAAZCXHHSVTH-CQSZACIVSA-N 276.340 0.475 0 40 CCAB O=C1NCCN1C(=O)N1CCC[C@@H](Oc2ccncn2)C1 575609145 JPAKIVGOSBBTSJ-SNVBAGLBSA-N 291.311 0.465 0 40 CCAB COc1ccccc1C(=O)Nc1nc2[nH]c(C)cc(=O)n2n1 101003329 JWXPXDGKNVBSOC-UHFFFAOYSA-N 299.290 0.987 0 40 CCAB O=S(=O)(NCCc1ncn[nH]1)c1ccc(Cl)cc1 80624074 PXWOEUVZBJRHRP-UHFFFAOYSA-N 286.744 0.979 0 40 CCAB Cc1ccc(N2CC(=O)N3CCCN3C(=O)C2)cc1 1579231 UYJFZMNKAVOSNS-UHFFFAOYSA-N 259.309 0.791 0 40 CCAB CN(CCCNC(=O)c1ccccn1)S(C)(=O)=O 40515442 GQQWAPWLOPFWCO-UHFFFAOYSA-N 271.342 0.093 0 40 CCAB O=S(=O)(N1CCCCC1)N1CC[C@@]2(CCOC2)C1 96462495 HNYGLBXQAVNYBZ-GFCCVEGCSA-N 274.386 0.830 0 40 CCAB CCOC(=O)c1cc(C)nc(N2CCOCC2)n1 9225255 DNCTVZJKODXQID-UHFFFAOYSA-N 251.286 0.798 0 40 CCAB CCCn1nc(C(=O)OCCO)c2ccccc2c1=O 21838233 BLKINSKIKMBSGR-UHFFFAOYSA-N 276.292 0.956 0 40 CCAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc(F)cc1 11905177 IUIYRODDZCRBGC-UHFFFAOYSA-N 277.255 0.705 0 40 CCAB CNC(=O)N[C@@H]1N(C)C(=O)N[C@@H](C(C)C)C1(C)C 517649 JMFQNZRZWKLBTM-DTWKUNHWSA-N 256.350 0.947 0 40 CCAB biogenic COc1ccc(CNC(=O)CNC(=O)[C@@H]2CCCO2)cc1 58064373 RCWBLOQJQXQMKC-ZDUSSCGKSA-N 292.335 0.607 0 40 CCAB O=C(NCCO)c1ccc(-n2cncn2)cc1Cl 12336472 QQLRNRLGUAKRQO-UHFFFAOYSA-N 266.688 0.643 0 40 CCAB COCCn1cc(NC(=O)NC[C@@H]2CCCO2)cn1 42864927 LOGXMPHNPPXNDI-NSHDSACASA-N 268.317 0.830 0 40 CCAB COc1ccc(CCC(=O)N2CCO[C@@H](C(=O)O)C2)cc1 43700535 HJNAOCIUPMZEHW-CYBMUJFWSA-N 293.319 0.940 0 40 CCAB Cc1ccc(CNC(=O)[C@H]2C[C@H](O)CN2)cc1F 35412879 SCBXCLDKTOBPCG-CMPLNLGQSA-N 252.289 0.473 0 40 CCAB CCOC(=O)/C=C1\SCC(=O)N1CC(=O)OCC 12566776 MXSCMPKXUHYMJP-UITAMQMPSA-N 273.310 0.529 0 40 CCAB COC(=O)CN(C[C@@H]1CCCO1)C[C@H]1CCCO1 47775838 BIKAVKSBVANGNW-TXEJJXNPSA-N 257.330 0.819 0 40 CCAB C[C@H](NC(=O)C(=O)Nc1cccnc1)[C@@H]1CCCO1 48721750 PZXOAJDDPSAUED-ONGXEEELSA-N 263.297 0.704 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cnn(C)c1 6263545 CGWQDKJPYGWJOY-SNVBAGLBSA-N 274.284 0.474 0 40 CCAB CN(C)C(=O)CSc1nnnn1-c1cccc(F)c1 8429510 PTDBGIFGWZQRFB-UHFFFAOYSA-N 281.316 0.982 0 40 CCAB CCc1nnc(NC(=O)CSc2nnc(C)n2N)s1 4693877 NRYWYMJWBYRZDZ-UHFFFAOYSA-N 299.385 0.445 0 40 CCAB Cc1cc(C)n(C(=O)CNC(=O)c2ccccn2)n1 4613794 RJNXSBOSTDZNFD-UHFFFAOYSA-N 258.281 0.965 0 40 CCAB O=C1CC[C@H](NC(=O)Cc2cccs2)C(=O)N1 82260174 WQBADWNTTQAUPG-QMMMGPOBSA-N 252.295 0.212 0 40 CCAB CN(C)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 17395828 YARWPXWBFHJIAH-UHFFFAOYSA-N 289.335 0.631 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@H](O)[C@@H]4OC[C@@H](O4)[C@@H]23)cc1 15079623 CTKFYNPDOYBZFQ-NGKICAJHSA-N 277.276 0.530 0 40 CCAB OC[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1CCCC1CCCCC1 22055292 WAOKCSPMSBLULX-GBJTYRQASA-N 287.400 0.106 0 40 CCAB in-vitro COc1ccnc(N2CCC(NS(C)(=O)=O)CC2)n1 8922346 PSRIZKKBQMOAMV-UHFFFAOYSA-N 286.357 0.003 0 40 CCAB C[C@@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(N)=O 9636022 VHFKAECNVMYIKC-MRVPVSSYSA-N 289.291 0.273 0 40 CCAB O=C1CCCc2nc(N3CCN(CCO)CC3)ncc21 21123163 BLZIXICZEWQAOS-UHFFFAOYSA-N 276.340 0.110 0 40 CCAB O=C(O)CC1(NC(=O)[C@H]2COCCO2)CCCCC1 84146463 QWHXOUINPMNNPU-SNVBAGLBSA-N 271.313 0.696 0 40 CCAB CC[C@@](C)(CNC(=O)c1ccon1)NC(=O)c1ccon1 89942100 OEZQNQILKJAJKL-ZDUSSCGKSA-N 292.295 0.991 0 40 CCAB O=C(O)[C@@H]1CCCCN1C(=O)COC[C@@H]1CCCO1 95424206 KXMLBEOIKZSHEL-QWRGUYRKSA-N 271.313 0.648 0 40 CCAB Cc1ccccc1CCNC(=O)C[S@@](=O)CCO 95432499 GZNFSOOXHIIDGQ-GOSISDBHSA-N 269.366 0.395 0 40 CCAB Cn1nccc1C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 78788862 AWMCJHYZFFAAQY-AAEUAGOBSA-N 278.356 0.091 0 40 CCAB Cc1noc(C(=O)N[C@@H](CO)Cc2ccccc2)n1 85432465 FQMIXZHERORXKO-LLVKDONJSA-N 261.281 0.711 0 40 CCAB Cc1ccc(N2CCOC[C@@]3(CCCNC3)C2)nn1 306125663 CXGCNMKYNQGIPQ-CQSZACIVSA-N 262.357 0.991 0 40 CCAB CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CCSC)C(=O)O 32026476 OGGRSJFVXREKOR-XHNCKOQMSA-N 262.375 0.682 0 40 CCAB endogenous,in-vitro CN(CC(=O)N1CCOCC1)Cn1cc(Cl)cn1 78919595 CZOXRIRUVCXMES-UHFFFAOYSA-N 272.736 0.285 0 40 CCAB CNC(=O)[C@]1(C)CN(c2ccc(C)nn2)CCO1 72382127 FXEGMTSTTCZLPS-LBPRGKRZSA-N 250.302 0.126 0 40 CCAB CCc1ncc(C(=O)N2CCC[C@](O)(CO)CC2)cn1 72172493 VYLJRLLHAMAFLC-CQSZACIVSA-N 279.340 0.389 0 40 CCAB CCOc1ncccc1C(=O)NCC(=O)N1CCCC1 40488902 BLQCLOJMSSYRMM-UHFFFAOYSA-N 277.324 0.833 0 40 CCAB COC(=O)[C@H](NCc1sc(C)nc1C)[C@H](C)O 191959515 OWURPPNULOKNTP-OIBJUYFYSA-N 258.343 0.772 0 40 CCAB COCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)O 85397261 OAYGKQQOJLYYBI-ZETCQYMHSA-N 256.283 0.511 0 40 CCAB CCOC[C@H](O)Cn1cnc(C2CCC2)cc1=O 193832139 LUQMRSMMXMRMND-LLVKDONJSA-N 252.314 0.908 0 40 CCAB CCn1nccc1CN1CC[C@@H](C)S(=O)(=O)CC1 192047932 QADSZVPFHCIQEM-LLVKDONJSA-N 271.386 0.912 0 40 CCAB CC(C)CS(=O)(=O)NC[C@H](C)N1CCN(C)CC1 96421247 INXBGFWZKOBAAB-LBPRGKRZSA-N 277.434 0.198 0 40 CCAB COc1ccc([C@@H](O)[C@H](CO)S(C)(=O)=O)cc1 96521893 XISHJMRYWZRHCI-WDEREUQCSA-N 260.311 0.134 0 40 CCAB CCCCn1nnnc1CNC(=O)NC1CC=CC1 95414011 FTWSEAQSITYYDF-UHFFFAOYSA-N 264.333 0.991 0 40 CCAB COCCN1CCN(C(=O)NC2CC(F)(F)C2)CC1=O 332442872 KNBJEBYDUCACEA-UHFFFAOYSA-N 291.298 0.284 0 40 CCAB O=C1OC[C@]2(CO)S[C@@H](c3ccccc3)N[C@H]12 90727147 BFOKIVXRLAGCCU-SCVCMEIPSA-N 251.307 0.678 0 40 CCAB O=S(=O)(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1ccccc1F 257318815 VPMVXMCWFYDELO-CKYFFXLPSA-N 289.328 0.378 0 40 CCAB O=C(O)c1ccc(=O)n([C@H](Cc2ccccn2)C(=O)O)c1 257300683 RVHRHIANYSGZBV-LLVKDONJSA-N 288.259 0.810 0 40 CCAB O=C(O)C[C@H]1COCCN1C(=O)CCC1CCOCC1 263343626 YIFQRGVPCQQKBA-LBPRGKRZSA-N 285.340 0.895 0 40 CCAB CC(=O)N1CCOC[C@@](O)(COc2ccccc2C)C1 585275747 IZBAGIGFOVDZKF-OAHLLOKOSA-N 279.336 0.984 0 40 CCAB O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)c3ccccc3)C[C@H]12 585108976 JRUBCWNDBFAJKK-QWHCGFSZSA-N 299.330 0.792 0 40 CCAB CCOC(=O)N1CCC(NC(=O)c2cc[nH]n2)CC1 44982170 QTNJXFWYRHMDLA-UHFFFAOYSA-N 266.301 0.760 0 40 CCAB COCCNC(=O)c1cccc(N2CCNC2=O)c1 45791244 QJTZSDWCNYAMCJ-UHFFFAOYSA-N 263.297 0.592 0 40 CCAB O=C1C[C@H](NC(=O)c2ccc3ccccc3n2)CN1 75158238 OLDDRRDTFAMWLD-JTQLQIEISA-N 255.277 0.853 0 40 CCAB CC(C)(C)C(=O)NCc1nccc(N2CCOCC2)n1 96120863 WZZMQQXVASHTRD-UHFFFAOYSA-N 278.356 0.976 0 40 CCAB O=C(NCC1(OCCO)CCCC1)C(=O)Nc1ccon1 888106881 AUCQDYQCZUHNMW-UHFFFAOYSA-N 297.311 0.051 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2nc(C3CC3)ns2)C1 1888834118 OOOXKDLPXQHPDX-SNVBAGLBSA-N 256.306 0.819 0 40 CCAB CONC(=O)N1CCN([C@H](C)C(F)(F)F)CC1 167042388 YSYFDYXQBQTOOL-SSDOTTSWSA-N 255.240 0.826 0 40 CCAB CCCC(=O)NC(=S)N1CCC(C(N)=O)CC1 226346270 DFDDHOIOZLDUBN-UHFFFAOYSA-N 257.359 0.385 0 40 CCAB CCOCCn1c(=O)c2c(OCC)ccnc2n(C)c1=O 9571827 JSQNNVDXDIKBJZ-UHFFFAOYSA-N 293.323 0.530 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)N=c1cc[nH]cc1 585149829 RAKAQYJQYPDEBH-GHMZBOCLSA-N 261.325 0.850 0 40 CCAB CC1CC(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)C1 1565551467 NUWXALKGXDLCNB-RSJDFQLWSA-N 286.397 0.525 0 40 CCAB C[C@H](O)CNC(=O)NC1CCN(Cc2ccccn2)CC1 43002211 TZSIIWNNSNEREF-LBPRGKRZSA-N 292.383 0.726 0 40 CCAB Cc1cccc(NC[C@@](C)(O)CN2CCOCC2)n1 97163327 XFWFVJSKSRXALO-CQSZACIVSA-N 265.357 0.885 0 40 CCAB CC(=O)N[C@H](C(=O)N1CCN(C(=O)C2CC2)CC1)C(C)C 25164738 FEZJDOPNBQDCQZ-ZDUSSCGKSA-N 295.383 0.228 0 40 CCAB CC(=O)Nc1ccccc1C(=O)C(=O)N1CCOCC1 3310846 NNYODILXKXZZBM-UHFFFAOYSA-N 276.292 0.687 0 40 CCAB CS(=O)(=O)N1CCC(C(=O)Nc2cn[nH]c2)CC1 35237883 UOLWSJKZYGGEOP-UHFFFAOYSA-N 272.330 0.020 0 40 CCAB C[C@@H]1CCc2ccccc2N1C(=O)CN1CCNC(=O)C1 57326742 QYCOMAYTALHALO-GFCCVEGCSA-N 287.363 0.786 0 40 CCAB CN(C)c1ncccc1CNS(=O)(=O)c1cnn(C)c1 44937537 LVHPVOUZZUDPLO-UHFFFAOYSA-N 295.368 0.360 0 40 CCAB Cc1nsc(C(=O)N2[C@@H]3CC[C@@H]2CC(O)C3)n1 101323834 UMBRENSGSSXEHG-HTQZYQBOSA-N 253.327 0.974 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)N2CCO[C@@H](CN)C2)c1 11887528 YVTOOYCCLXZWFK-LBPRGKRZSA-N 284.381 0.652 0 40 CCAB O=C(NC[C@@H]1CCCO1)N1CCN(c2cnccn2)CC1 48343458 XOUAJQZQDYSWLE-LBPRGKRZSA-N 291.355 0.487 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1n[nH]c2ccccc12 19640030 YRXQDXXWWKTFNY-SECBINFHSA-N 293.348 0.727 0 40 CCAB COCCNC(=O)NCC(=O)NCc1ccc(OC)cc1 64430020 INFNVZQOUKKCGE-UHFFFAOYSA-N 295.339 0.257 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)NCCc2ccccn2)C1 65452738 KQTJZDMQPWFQDD-CQSZACIVSA-N 290.367 0.934 0 40 CCAB Cc1csc(=O)n1CCC(=O)Nc1cn[nH]c1 65435187 VJTRKNHACNWGSG-UHFFFAOYSA-N 252.299 0.970 0 40 CCAB CC(=O)c1cccc(O[C@H](C)C(=O)N(C)CC(N)=O)c1 65562274 BHTQGSOFKZZVDG-SNVBAGLBSA-N 278.308 0.600 0 40 CCAB CCOc1ccc(CC2C(=O)NC(=O)NC2=O)cc1 4616799 WWLPSXGZLQLCCF-UHFFFAOYSA-N 262.265 0.610 0 40 CCAB Cc1cc(C)n(CC(=O)NCc2nc(C(=O)O)cs2)n1 90932728 DNQFHSNAUWDEOO-UHFFFAOYSA-N 294.336 0.971 0 40 CCAB NC(=O)NC(=O)CSc1nnc(NC2CC2)s1 8249380 DXCMWGYHEYXYLR-UHFFFAOYSA-N 273.343 0.399 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(C2CC2)n1C 16926927 WNSOLYCHDJSJAD-ZCFIWIBFSA-N 283.357 0.629 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@@H]3CC[C@@H](N)C3)CC2)on1 91545464 KORPGIIYLFUEOT-CHWSQXEVSA-N 292.383 0.755 0 40 CCAB CCOCCN1CCN(CC(=O)NCc2ccco2)CC1 69656009 PDZJJJZPKHPFEE-UHFFFAOYSA-N 295.383 0.550 0 40 CCAB Cc1cccc(OCC(=O)N2CCOC[C@@H]2C(=O)O)c1 88374873 DNKPEGSQBVGEQO-GFCCVEGCSA-N 279.292 0.686 0 40 CCAB Cc1nc2ccccc2c(=O)n1CCCC(=O)NCCN 95956826 VVAMPIRVBNPDHD-UHFFFAOYSA-N 288.351 0.560 0 40 CCAB COCCN(CC(=O)NCc1ccco1)C(C)(C)CO 75094051 UIAMZTZDCXGDAT-UHFFFAOYSA-N 284.356 0.615 0 40 CCAB Cc1ccc(CNC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1 38488394 VXSOYAHUJMISBB-UHFFFAOYSA-N 287.319 0.539 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(CN)C(=O)O 218024331 ARUFOGVQOWGUHS-NQBHXWOUSA-N 283.349 0.617 0 40 CCAB CC(C)C(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N(C)C 306140018 UHJKAOCXSGMSMS-GFCCVEGCSA-N 298.383 0.365 0 40 CCAB COC[C@H]1CCN(C)C2(C1)CN(C(=O)c1cn(C)cn1)C2 306123145 AFOFSGKZMYRBMC-LBPRGKRZSA-N 292.383 0.603 0 40 CCAB COC[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218076341 AKKUXXIJJDOKPQ-RWMBFGLXSA-N 285.365 0.550 0 40 CCAB CC(=O)N(C[C@@H]1CCCN1C(=O)[C@H](C)N)C1CC1 79417764 SFPGMBZHLNNHAB-CABZTGNLSA-N 253.346 0.336 0 40 CCAB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)CN)cc1 218581841 HBZQZJJTIIEXSH-MELADBBJSA-N 282.409 0.806 0 40 CCAB Cc1nccc([C@H]2CN(C(=O)CN(C)C)CCO2)n1 72385965 GEENSMOCFDXTMZ-GFCCVEGCSA-N 264.329 0.247 0 40 CCAB C[C@]1(C(N)=O)CCCN(C(=O)c2cncs2)C1 72368396 FLSZRWCZWFEFEM-NSHDSACASA-N 253.327 0.871 0 40 CCAB CC(C)(C)c1nc(CN2CCN(CCO)CC2)no1 46055658 CXJXFXJNAZYSJM-UHFFFAOYSA-N 268.361 0.477 0 40 CCAB COc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 218073928 HIRMSIAHMJIOFI-NWDGAFQWSA-N 286.349 0.177 0 40 CCAB Cc1ccc(CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)o1 32611717 GEHRFNOXMUXDEA-NSHDSACASA-N 286.353 0.628 0 40 CCAB COC[C@H](C)NC(=O)CN1CCN(c2nccs2)CC1 44894393 MLLQEYJETMTVOI-NSHDSACASA-N 298.412 0.416 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@H]1CCC[C@@H](O)C1 75156892 WJJXWXCHTYLFPQ-VHSXEESVSA-N 274.342 0.873 0 40 CCAB O=c1[nH]c2ccccc2n1[C@@H]1CCS(=O)(=O)C1 41322042 MQBADISJZHERPX-MRVPVSSYSA-N 252.295 0.689 0 40 CCAB O=C(Nc1nc(C(=O)N2CCCC2)co1)c1cnccn1 75157959 QGGMWUZMBCMTBP-UHFFFAOYSA-N 287.279 0.953 0 40 CCAB Cc1cncc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1 131377485 MAFAONDODLAFAW-SNVBAGLBSA-N 270.358 0.303 0 40 CCAB CC(C)[C@H](NCc1ncc[nH]1)C(=O)N1CCOCC1 84053457 JMJDURHWCICLDA-LBPRGKRZSA-N 266.345 0.383 0 40 CCAB CS(=O)(=O)N1Cc2cncn2C[C@@H](COCC2CC2)C1 96207227 WQYXEEMGDXNASS-GFCCVEGCSA-N 299.396 0.701 0 40 CCAB C[C@H](CCc1cccn1C)NC(=O)[C@@H]1CC(=O)N(C)C1 96425716 NSYVDZZJPGSPEY-VXGBXAGGSA-N 277.368 0.941 0 40 CCAB CC(C)n1cnc(S(=O)(=O)NC[C@H]2CCCCN2)c1 97234994 WLUKXIRMIXQUMS-LLVKDONJSA-N 286.401 0.884 0 40 CCAB CCCn1ccc(C(=O)N2CC[C@](O)(CN(C)C)C2)n1 257338941 YZNMGRZVAVGCDH-AWEZNQCLSA-N 280.372 0.432 0 40 CCAB CC(=O)N1CCc2nc([C@@H]3CCCN(C)C3)nc(N)c2C1 257304878 SNMPTBUATAHVCL-LLVKDONJSA-N 289.383 0.773 0 40 CCAB COCCNC(=O)NCCn1ccc(-c2ccccn2)n1 96098935 XLYLIQMZFCNOQS-UHFFFAOYSA-N 289.339 0.891 0 40 CCAB COc1ccc(CNC(=O)N2CCS(=O)(=O)CC2)cn1 71803865 OCNBAHMVLROLHS-UHFFFAOYSA-N 299.352 0.030 0 40 CCAB Cc1nc(NC(=O)Cn2cnnn2)ccc1Br 76091175 HIEHEUARRAVPLW-UHFFFAOYSA-N 297.116 0.778 0 40 CCAB CC[C@H](C)N(CC(=O)O)S(=O)(=O)c1cn(C)cn1 52096129 PWOKTWDWGFPGCE-QMMMGPOBSA-N 275.330 0.294 0 40 CCAB Cc1cnc(N2CCC[C@@H]2CO)nc1N1CCC[C@@H]1CO 85659097 YFTHVGZUQGDJKE-CHWSQXEVSA-N 292.383 0.707 0 40 CCAB COC[C@H](C)NC(=O)C(=O)NCc1ccc(F)cc1 9912051 AFWPYFVOGLXZSK-VIFPVBQESA-N 268.288 0.593 0 40 CCAB O=C([C@@H]1CN(Cc2cccnc2)CCO1)N1CCCC1 1889099172 YDZNXVOGNXPWFK-AWEZNQCLSA-N 275.352 0.905 0 40 CCAB C=CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 113832380 ZJPPZHIYRSROKK-UHFFFAOYSA-N 268.338 0.739 0 40 CCAB Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)n(C)n1 9123212 RWVFTCNIUXHWHY-UHFFFAOYSA-N 284.275 0.864 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)N1CC[C@H](N)C1 50241801 MFKJOCNKONSOJA-JTQLQIEISA-N 258.318 0.856 0 40 CCAB COc1ncccc1C(=O)NCC(C)(C)N1CCOCC1 40494355 NEFGTLOMMZEHAB-UHFFFAOYSA-N 293.367 0.931 0 40 CCAB c1cnc(NCCN2CCN(c3ncccn3)CC2)nc1 52433712 HODOCHFHVGWMDS-UHFFFAOYSA-N 285.355 0.501 0 40 CCAB c1cc2cc(C3=NCCN3)[nH]c2cc1C1=NCCN1 1583607 VXCGJGHAEWYCOH-UHFFFAOYSA-N 253.309 0.868 0 40 CCAB CCn1cc(NC(=O)NC[C@H](O)CN2CCCCC2)cn1 43637073 VPRQILNJOPPNIP-ZDUSSCGKSA-N 295.387 0.871 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccccn1 4705891 KPBSPXREIUMXDK-IFFSRLJSSA-N 260.249 0.674 0 40 CCAB COCC(=O)Nc1nc(C)c(SCC(N)=O)s1 45095638 BAZXISRIBGSDMW-UHFFFAOYSA-N 275.355 0.614 0 40 CCAB COCCCCC(=O)N(CCOC)CCC(=O)O 95424651 JQDACYXCDHLPJL-UHFFFAOYSA-N 261.318 0.753 0 40 CCAB Cc1noc(C)c1CNC(=O)CS(=O)(=O)CC(C)C 95955267 OJPIILIDCMGBSL-UHFFFAOYSA-N 288.369 0.978 0 40 CCAB CC[C@H](NC(=O)N1CCO[C@H](C(N)=O)C1)c1ccncc1 74439698 OQSYLVXAKPRTSF-RYUDHWBXSA-N 292.339 0.428 0 40 CCAB NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9428858 BSEDTVGOTNKFAG-UHFFFAOYSA-N 262.356 0.228 0 40 CCAB COCCNS(=O)(=O)c1ccc(C(=O)O)cc1 6697669 AANXAESNLDUYRC-UHFFFAOYSA-N 259.283 0.310 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@H]1Cn1cccn1 71866646 SDJXBUKDANULML-NSHDSACASA-N 285.369 0.309 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@@H](C(=O)O)C1 95634886 CEWHNBGJGPXFED-KNVOCYPGSA-N 259.258 0.639 0 40 CCAB Cc1ccc(C(=O)N2CCOC[C@H]2C(=O)O)s1 88373441 AEDANMDREVYYCF-QMMMGPOBSA-N 255.295 0.982 0 40 CCAB CN(C(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 15565491 DPZRULQSZMGOLM-UHFFFAOYSA-N 259.265 0.200 0 40 CCAB CCc1noc([C@@H](C)N2CCN([C@H]3CCOC3=O)CC2)n1 69433304 BVALFOKOUSGBND-MNOVXSKESA-N 294.355 0.626 0 40 CCAB Cc1n[nH]cc1CNC[C@H]([C@@H]1CCOC1)N1CCOCC1 97159502 WQIFYWIFRIPBRH-UKRRQHHQSA-N 294.399 0.545 0 40 CCAB Cc1nc(CN2CCC[C@H](N(C)[C@@H]3CCOC3=O)C2)no1 75130830 IGRWNWIHYBYFNM-NWDGAFQWSA-N 294.355 0.590 0 40 CCAB COc1cc(O)c2c(c1C)[C@](C)(O)[C@H](CO)OC2=O 31162186 CUCFSOKADUSMPF-TVQRCGJNSA-N 268.265 0.448 0 40 CCAB biogenic,in-vitro CCOC(=O)c1nnc2n(c1=O)CCN2c1ccccc1 34936021 HXGCZLLXFXHDNM-UHFFFAOYSA-N 286.291 0.967 0 40 CCAB O=S(=O)(c1ccccc1)N1CC(n2ccnn2)C1 217713491 MGUKJUUOZRWFSD-UHFFFAOYSA-N 264.310 0.524 0 40 CCAB CN(C)C(=O)[C@H]1CNCCN1C(=O)OC(C)(C)C 39952404 UICYAEUMHPGMTE-SECBINFHSA-N 257.334 0.284 0 40 CCAB CN1C[C@@H](NC(=O)c2cc(-c3ccco3)n[nH]2)CC1=O 75158360 VYXWVKATBTXHIO-QMMMGPOBSA-N 274.280 0.630 0 40 CCAB NC(=O)CN1CCO[C@@H](COc2ccccc2Cl)C1 217483859 ZRQAYTDIHGDDCI-SNVBAGLBSA-N 284.743 0.905 0 40 CCAB NCc1nnnn1-c1cccc(Br)c1 54744276 LGSICWUEUKNQKA-UHFFFAOYSA-N 254.091 0.884 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CO 218497958 XMJWYDCUERUNGV-AXFHLTTASA-N 259.302 0.026 0 40 CCAB CS(=O)(=O)c1ccc(OCCn2ccnn2)cc1 128067181 UVLYOMAQAMHYHI-UHFFFAOYSA-N 267.310 0.761 0 40 CCAB COC(=O)[C@@H]1CCN(C(=O)c2ccon2)C[C@H]1C 187882296 COTQMYYZLPBSIF-RKDXNWHRSA-N 252.270 0.946 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@@H](C)C(C)C 32870406 AGAOBNUIFTXFQF-QMMMGPOBSA-N 267.329 0.465 0 40 CCAB COC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 217992853 DDMIICYJTBOEHX-NEPJUHHUSA-N 255.339 0.885 0 40 CCAB COC(=O)[C@@H]1CCN(C(=O)c2ccon2)C[C@@H]1C 187882325 COTQMYYZLPBSIF-DTWKUNHWSA-N 252.270 0.946 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CN 83318342 JMOMHGOKJCMSLB-NXEZZACHSA-N 271.361 0.897 0 40 CCAB O=C(Nc1cnn([C@H]2CCOC2)c1)c1ccc(=O)[nH]n1 96123009 NQJVLBXXVYLLLT-VIFPVBQESA-N 275.268 0.180 0 40 CCAB CCS(=O)(=O)NCc1nc(C)cc(N2CCCC2)n1 96120792 GAMYOUBFJFFCLK-UHFFFAOYSA-N 284.385 0.825 0 40 CCAB O=C(NCCCCN1CCCCC1=O)[C@@H]1CCCN1 97001977 VNWGOORZNOWJMX-LBPRGKRZSA-N 267.373 0.647 0 40 CCAB C[C@H](O)CS(=O)(=O)CC(=O)N1c2ccccc2C[C@H]1C 331332686 HZZHGAFVQNHZPU-MNOVXSKESA-N 297.376 0.760 0 40 CCAB CS(=O)(=O)N1CCn2cc(CN3CCCC3)nc2C1 96197247 GGMSGKZPKJABII-UHFFFAOYSA-N 284.385 0.254 0 40 CCAB Cc1nc(NC[C@@H](O)CN2CCOCC2)sc1C 95428389 AXAKWWARPUQMNX-LLVKDONJSA-N 271.386 0.865 0 40 CCAB C[C@@H]1C[C@H](N(C)CC2CCN(CCO)CC2)C(=O)O1 70011036 VWJXJJFCEJWEAR-YPMHNXCESA-N 270.373 0.327 0 40 CCAB CC(C)(C)OC(=O)CN[C@H]1CCCN(CC(=O)O)C1 98181603 AAIVPTPBNOYPFV-JTQLQIEISA-N 272.345 0.467 0 40 CCAB C[C@@]1(NC(=O)CNC(=O)c2ccsc2)CCOC1 96487282 IHLUWHVPOWXNIC-GFCCVEGCSA-N 268.338 0.773 0 40 CCAB O=C(NC[C@H](O)c1cccc(F)c1)[C@@H]1CCCN1 95097969 BRRINPPWOFRMII-RYUDHWBXSA-N 252.289 0.727 0 40 CCAB CNC(=O)C1=NO[C@]2(CCN(c3ncc(C)cn3)C2)C1 96225431 VKQTXXCMQVWCLO-CYBMUJFWSA-N 275.312 0.256 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2ccc(C)nc2O)CCO1 257321550 WCDCPVVEOFFQAB-CQSZACIVSA-N 293.323 0.073 0 40 CCAB O=C(Cc1cccnc1)N1CCOC[C@H]1c1ccn[nH]1 257286309 PLCBEJDSBGTOAI-ZDUSSCGKSA-N 272.308 0.947 0 40 CCAB O=C(COc1ccccc1)N[C@@H]1CC[C@@H](O)[C@@H]1O 257302874 SETLQRFZSZZDNT-NQBHXWOUSA-N 251.282 0.066 0 40 CCAB CNC(=O)NC1CN(C(=O)c2cccnc2OC(C)C)C1 287943057 SXLNWUOXTOQJQM-UHFFFAOYSA-N 292.339 0.622 0 40 CCAB CCOc1ccc(C(=O)NCCN2C(=O)COC2=O)cc1 575617609 YDZLJGVSIABBTH-UHFFFAOYSA-N 292.291 0.794 0 40 CCAB CN(C)C/C=C/C(=O)N(C)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 585290545 XZDNAPWZZUHFND-AILAAAALSA-N 292.383 0.524 0 40 CCAB O=C1NC(=O)[C@H]2CN(Cc3cn4ccccc4n3)C[C@H]12 1888890888 PPKUGTGLMBUMGP-QWRGUYRKSA-N 270.292 0.039 0 40 CCAB Cc1cnc(OC[C@H]2CCCN(CC(N)=O)C2)nc1 1776000486 ISCFYLBGTHNCFB-NSHDSACASA-N 264.329 0.361 0 40 CCAB CC(C)N1C(=O)[C@H]2C=C[C@@H](C)[C@@H](C(=O)O)[C@H]2C1=O 38342238 HGUUWQAHRIKVEZ-RGOKHQFPSA-N 251.282 0.903 0 40 CCAB in-vitro O=C(CCOCc1ccccc1)NCC(=O)NC1CC1 57439726 PQHCCFBWAAYERB-UHFFFAOYSA-N 276.336 0.988 0 40 CCAB O=C1NC(=O)[C@]2(CCN(c3cc(C4CC4)ncn3)C2)N1 641383569 ARIZFXVJZBTTEH-CYBMUJFWSA-N 273.296 0.142 0 40 CCAB CN1CCO[C@H]2CN(CCCN3CCCCC3)C[C@@H]21 97103404 OAMIZOBROSSKDV-GJZGRUSLSA-N 267.417 0.877 0 40 CCAB O=S(=O)(NC[C@H](O)c1ccsc1)c1c[nH]cn1 97114626 WEEPUWCCMAGSQP-QMMMGPOBSA-N 273.339 0.483 0 40 CCAB COc1cccc(F)c1C(=O)N1CC2(CC(=O)N(C)O2)C1 1549162025 MFPMMOFPLXZLHR-UHFFFAOYSA-N 294.282 0.823 0 40 CCAB COc1c(C)cc(C[C@@H](NC(C)=O)C(=O)O)cc1O 1772591697 LMIUZTKDUSFRPK-SNVBAGLBSA-N 267.281 0.841 0 40 CCAB O=C(CCCC(=O)N1CCCC1=O)N1CCCC1=O 5223832 NHOBXOFXGADSCZ-UHFFFAOYSA-N 266.297 0.455 0 40 CCAB O=S1(=O)C[C@H]2OC(=S)N(c3ccccc3)[C@@H]2C1 5390969 JRDKHEGTYNJBNI-NXEZZACHSA-N 269.347 0.974 0 40 CCAB CC1(C)O[C@@H]2CO[C@@]3(CNO)OC(C)(C)O[C@@H]3[C@@H]2O1 5741949 NYZLPOJPONCKGW-HNBLOZHYSA-N 275.301 0.363 0 40 CCAB CCOC(=O)C(=CN1CCNC1=S)C(=O)OCC 5828379 ZJLNZPFAENSGCS-UHFFFAOYSA-N 272.326 0.187 0 40 CCAB CCOC(=O)/C(C(=S)NC)=C(/N)N1CCCC1 16958769 UGSHKGAQXWRNRE-HJWRWDBZSA-N 257.359 0.362 0 40 CCAB CCO/C(C=C(C(=O)OC)C(=O)OC)=C/N(C)C 19867654 KYJAOTPWBHVQJP-CMDGGOBGSA-N 257.286 0.698 0 40 CCAB C/C(=N\NC(=O)C(=O)NCc1ccco1)c1ccncc1 8219846 ZJYGAYIEELXITR-LICLKQGHSA-N 286.291 0.831 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cc1ccncc1 643586180 DMMGPKVSCVXEKA-NFAWXSAZSA-N 294.351 0.511 0 40 CCAB CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1[C@H](O)C=C1COC(=O)[C@@]12O 35270877 BWUOMAQMSRDZPZ-XBIAIPMCSA-N 282.336 0.379 0 40 CCAB biogenic,in-vitro Cc1cc(NCCN2C[C@H](C)O[C@H](C)C2)n2ncnc2n1 26147992 SCFXXDHPIQGUCT-TXEJJXNPSA-N 290.371 0.954 0 40 CCAB CCOC(=O)c1cnc(S[C@H]2CCOC2=O)nc1N 26249350 ULJVUDLQKXDUDW-ZETCQYMHSA-N 283.309 0.643 0 40 CCAB COC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)NC=O 5640347 RXCRRUHFHNZMBK-SNVBAGLBSA-N 267.281 0.534 0 40 CCAB CC1(C)OC[C@H]([C@H]2O[C@H](O)[C@@H]3OC(C)(C)O[C@@H]32)O1 22057849 JWWCLCNPTZHVLF-IGORNWKESA-N 260.286 0.375 0 40 CCAB in-vitro CCN1CCN(S(=O)(=O)c2cccnc2)CC1 29820284 YHXXXYQQVVPBSB-UHFFFAOYSA-N 255.343 0.408 0 40 CCAB O=C(O)[C@@]12[C@@H]3[C@H]1[C@@H]1[C@@H]4[C@@H]([C@@H]42)[C@@]3(Br)C12OCCO2 239562553 CNZAUKZNFCYPHT-OSBWIVBJSA-N 299.120 0.699 0 40 CCAB O=C1C=C(N[C@@H]2CCS(=O)(=O)C2)C2(CCCCC2)O1 4629522 FXGYHYMHAZQKCS-SNVBAGLBSA-N 285.365 0.907 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccccc1C)OC 5184310 SCGGYRBIERFKCQ-UHFFFAOYSA-N 266.297 0.669 0 40 CCAB CCNC(=O)NCC1(N2CCOCC2)CCSCC1 1775973383 HTIKWRLZUOLYQY-UHFFFAOYSA-N 287.429 0.904 0 40 CCAB O=C(NCc1cn(-c2cccs2)nn1)[C@@H]1CCOC1 575618112 ZVTIGNASAFSPGX-SECBINFHSA-N 278.337 0.982 0 40 CCAB Cc1nnc(CN2CCN(Cc3cnn(C)c3)[C@H](C)C2)o1 2298032361 MFFKFRJIVQBDRC-LLVKDONJSA-N 290.371 0.818 0 40 CCAB CCc1nnc(Cn2nnn(-c3ccccc3)c2=O)o1 31765330 XHDPNXUGCOWADV-UHFFFAOYSA-N 272.268 0.423 0 40 CCAB Cn1c(Cn2cnc3ccccc32)cc(=O)n(C)c1=O 32865391 CSSDYZZVDCJQHQ-UHFFFAOYSA-N 270.292 0.482 0 40 CCAB CC(=O)[C@@H]1[C@H](c2cnn(C)c2C)n2ncnc2N[C@@]1(C)O 17022372 OGIHHVZSXQBOLL-MDZLAQPJSA-N 290.327 0.249 0 40 CCAB CCn1cc(C(=O)O)c(=O)c2nc([S@@](C)=O)sc21 4643000 ZVCMACAPAYILMI-SFHVURJKSA-N 286.334 0.914 0 40 CCAB CC(C)=C[C@@H]1[C@@H](C(=O)NN2CC(=O)NC2=O)C1(C)C 29023733 JMCBUOXISNGMBI-SCZZXKLOSA-N 265.313 0.808 0 40 CCAB C[C@H](C(=O)c1ccccc1)c1nc2nnc(N)n2[nH]c1=O 8655772 KEGITNAZMMZXMM-ZETCQYMHSA-N 284.279 0.381 0 40 CCAB COc1cccc(C(N)=O)c1OCC(=O)N1CCOCC1 32958229 RETMTHVIGWUUNF-UHFFFAOYSA-N 294.307 0.032 0 40 CCAB COC(=O)CNC(=O)[C@H]1COc2cc(OC)ccc2C1 69416855 CBEYQNFPOKPODB-SNVBAGLBSA-N 279.292 0.536 0 40 CCAB COC(=O)c1ccc(C(=O)NCCNC(C)=O)cc1 22755322 ZSHFBFYZEUBRPA-UHFFFAOYSA-N 264.281 0.339 0 40 CCAB O=S(=O)(c1ccc(F)cc1F)N1CCNCC1 34781403 BRCOHNLEUVNZPY-UHFFFAOYSA-N 262.281 0.559 0 40 CCAB in-vitro NCCN[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)O 65090320 DWCXRLZSIZUCBC-JTQLQIEISA-N 285.731 0.670 0 40 CCAB Nc1ncc(-c2ccccn2)c(N2CCOCC2)n1 1402439 VKYHFCLPMDJITM-UHFFFAOYSA-N 257.297 0.957 0 40 CCAB Cn1ncc2c(=O)n(CCc3ccncc3)cnc21 26274179 DWQCRUSHVHPYCW-UHFFFAOYSA-N 255.281 0.768 0 40 CCAB Nc1ncc(S(N)(=O)=O)cc1Br 26459573 XXYFPGBHSSVOMR-UHFFFAOYSA-N 252.093 0.074 0 40 CCAB Cn1ccs/c1=N/C(=O)CNC(=O)C(C)(C)C 22972458 KIMZRVMFMAOZHZ-JLHYYAGUSA-N 255.343 0.676 0 40 CCAB CC(=O)NCCNC(=O)c1cnn2c(C)cc(C)nc12 12989714 NNABFGZMXJZBNW-UHFFFAOYSA-N 275.312 0.212 0 40 CCAB O=C(O)[C@H](Cc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1 4064232 NRTCSAGSLQALNJ-JQWIXIFHSA-N 299.348 0.165 0 40 CCAB CCNC(=O)NC(=O)Cn1cnc2sccc2c1=O 8244355 MSAWDBHYPBODRG-UHFFFAOYSA-N 280.309 0.304 0 40 CCAB O=C(O)C[S@](=O)CC(=O)NCc1ccc(F)cc1 5513499 CWMYJZFPNJRWKU-SFHVURJKSA-N 273.285 0.275 0 40 CCAB COCCNC(=O)c1cc2ccc(O)cc2oc1=O 408801770 BMZGUBFJVNPFOC-UHFFFAOYSA-N 263.249 0.875 0 40 CCAB C[C@H]1CN(C(=O)[C@@H](C)NCCn2cccn2)C[C@@H](C)O1 69926786 VRHUFJMNCMSNIG-FRRDWIJNSA-N 280.372 0.497 0 40 CCAB COc1ccc(C)cc1S(=O)(=O)NC1CNC1 90289349 BTAIZJUECRJNJU-UHFFFAOYSA-N 256.327 0.254 0 40 CCAB CN1CCN(C2CCN(CC(=O)N3CCCC3)CC2)C1=O 75132949 UVOMFYNMNYWUNC-UHFFFAOYSA-N 294.399 0.441 0 40 CCAB COC(=O)[C@H]1CCCCC[C@H]1NC(=O)CN(C)C 97165041 IHCXCJHFBIFEJR-WDEREUQCSA-N 256.346 0.786 0 40 CCAB COc1ccc(S(=O)(=O)Cc2ncnn2C)cc1 72312667 YCSBNUDCSBEJOH-UHFFFAOYSA-N 267.310 0.798 0 40 CCAB COC(=O)CCN1CCN(C(=O)c2ccc[nH]2)[C@H](C)C1 95984608 SNRDGXIIPZVYHR-LLVKDONJSA-N 279.340 0.724 0 40 CCAB COc1ccc(CN2CNC(=S)NC2)cc1OC 35678188 FXYWBLHGTWKBLD-UHFFFAOYSA-N 267.354 0.899 0 40 CCAB Cc1[nH]c2ccccc2c(=O)c1CCC(=O)NCCO 217433351 ODOOJMADYIAOOT-UHFFFAOYSA-N 274.320 0.878 0 40 CCAB O=C1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1 75158324 JTMJDLJWTWVFEV-QMMMGPOBSA-N 274.729 0.507 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO 218147396 IDXPQNKVDPHMQV-UPJWGTAASA-N 299.348 0.006 0 40 CCAB O=C(O)c1c[nH]c(=O)n(CCc2ccccc2)c1=O 78401784 MZXVXFLZUGBHCV-UHFFFAOYSA-N 260.249 0.478 0 40 CCAB CN1CCC[C@@H]1C(=O)c1oc(CO)cc(=O)c1O 32067406 AWLUALCNSOXMGY-MRVPVSSYSA-N 253.254 0.115 0 40 CCAB CC(=O)N/C(=C\c1ccccc1)C(=O)NCCCO 33839882 AQXHLSSDBOSEJX-RAXLEYEMSA-N 262.309 0.662 0 40 CCAB O=C(CCCc1nnc2ccccn12)N1CCOCC1 79492059 FHTAKYSDRNBDJT-UHFFFAOYSA-N 274.324 0.911 0 40 CCAB O=C(N[C@@H]1CCN(CCO)C1)OCc1ccccc1 79410848 CHYMMDHDBBUODY-CYBMUJFWSA-N 264.325 0.979 0 40 CCAB CCO[C@H]1C[C@](O)(CNC(=O)CN(C)C)C1(C)C 191782721 FXZODIFMZOOTHG-GWCFXTLKSA-N 258.362 0.230 0 40 CCAB COCCNC(=O)c1csc(-c2cnccn2)n1 44123815 BHVTYXLTFLZYOH-UHFFFAOYSA-N 264.310 0.976 0 40 CCAB CCCn1c(=O)[nH]c(C(=O)O)c(CN2CCCCC2)c1=O 222652349 CZSQFUCHKPYUKY-UHFFFAOYSA-N 295.339 0.631 0 40 CCAB C1CC[C@H]2NCCN(CCCN3CCOCC3)[C@H]2C1 225711770 FRFDEVZEFBXLLQ-CABCVRRESA-N 267.417 0.925 0 40 CCAB CN1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C1)C2=O 95093750 RQBQCYOFKPNCMM-AOOOYVTPSA-N 254.330 0.984 0 40 CCAB COC[C@H]1CN(C(=O)c2ccnnc2)Cc2nccn2C1 96086770 RVLXYVGVZHHPER-LLVKDONJSA-N 287.323 0.592 0 40 CCAB CNC(=O)C[C@@H]1COC[C@H]2CN(Cc3cc(C)on3)C[C@@H]12 96065273 KTQUCLBLUOAVQU-BZPMIXESSA-N 293.367 0.814 0 40 CCAB O=C(NCCO)NCCc1cc(F)c(F)c(F)c1 97236347 JNRCTWLCEYYEEO-UHFFFAOYSA-N 262.231 0.938 0 40 CCAB COCC(=O)N1CCC(Oc2ccc(C)nn2)CC1 96119402 ZWCOVAOWQXRUEK-UHFFFAOYSA-N 265.313 0.801 0 40 CCAB CCn1ncc(N2CC[C@H](C(=O)O)C2)c(Cl)c1=O 96516191 WWZIFGGNYPJGKB-ZETCQYMHSA-N 271.704 0.828 0 40 CCAB CC(=O)N1CCO[C@](C)(C(=O)NCc2cccnc2)C1 257216654 CVNPNSZITNPCAL-AWEZNQCLSA-N 277.324 0.335 0 40 CCAB Nc1nc(O)cc(C(=O)N(CCO)C2CCCCC2)n1 257246435 IUCMGCWCOPBMME-UHFFFAOYSA-N 280.328 0.532 0 40 CCAB CC(=O)N1C[C@@H]2CN(C(=O)NC(C)C)CCN2C(C)(C)C1 253400770 LTQONAKJSMJQKL-ZDUSSCGKSA-N 296.415 0.731 0 40 CCAB biogenic,in-vitro Cn1ccc(C(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)n1 257254285 KCLOXTOGTORRGU-RAIGVLPGSA-N 278.356 0.138 0 40 CCAB CO[C@@H]1CO[C@]2(CCCN(C(=O)Cc3ccn(C)n3)C2)C1 585103705 YWYRHUJKOBLYCW-DZGCQCFKSA-N 293.367 0.759 0 40 CCAB CCN(CC)C(=O)CNS(=O)(=O)c1ccc(F)cc1 42629768 LEVJZGXBFCINQW-UHFFFAOYSA-N 288.344 0.972 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 44305392 LJPIXRSIGMFQCW-QWRGUYRKSA-N 291.417 0.323 0 40 CCAB O=S(=O)(NC1CC1)[C@H]1CCN(c2ncccn2)C1 95973072 MTCYUDBEVGYGMC-JTQLQIEISA-N 268.342 0.137 0 40 CCAB Cc1cnc(N2CCN(c3ccnc(N(C)C)n3)CC2)nc1 301858270 ZXXYBHKCEBLNSU-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB COCCc1nsc(N2CC(n3nccn3)C2)n1 1889091912 RHVQRZJXLLLPSR-UHFFFAOYSA-N 266.330 0.380 0 40 CCAB O=C(C[C@@H](C(=O)O)N1CCOCC1)Nc1cccc(F)c1 5258675 ZXSNCYPGKSNYCD-LBPRGKRZSA-N 296.298 0.940 0 40 CCAB CC(=O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1C(C)=O 5121124 KFNJPTNJWNEOGS-DTIDVZRVSA-N 262.265 0.104 0 40 CCAB CC(C)[C@@H](NC(=O)CNC(=O)c1cccs1)C(=O)O 5633420 HRQPQBVKFCHCSG-SNVBAGLBSA-N 284.337 0.703 0 40 CCAB CN1CCO[C@@](C)(C(=O)N2CCC(F)(F)CC2)C1 205679918 SEPMQEKUVVDBSI-LLVKDONJSA-N 262.300 0.965 0 40 CCAB O=C([C@@H]1CCCN(Cc2nnco2)C1)N1CCSCC1 1889101109 MMIDTMFJJJUVKK-LLVKDONJSA-N 296.396 0.857 0 40 CCAB COC[C@H]1CN(C(=O)c2csnn2)Cc2cn(C)nc21 1146814700 BSXFJIQSKVUYKI-SECBINFHSA-N 293.352 0.658 0 40 CCAB COc1cnc(O[C@H]2CCN(Cc3nc(C)no3)C2)nc1 2087130532 BEKFEQFPSNSDPA-JTQLQIEISA-N 291.311 0.830 0 40 CCAB CN(C)CC(=O)N[C@@H]1CCc2onc(CN(C)C)c2C1 2055734535 HCZMNZLTSNHETM-SNVBAGLBSA-N 280.372 0.271 0 40 CCAB N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O 1637998 UYKREHOKELZSPB-SNVBAGLBSA-N 261.281 0.239 0 40 CCAB endogenous,in-man COCc1cccc(CNC(=O)[C@H]2CCS(=O)(=O)C2)c1 40108437 LGGJMQQECZSVEZ-ZDUSSCGKSA-N 297.376 0.884 0 40 CCAB CCCn1c(=O)[nH]c2cc(S(N)(=O)=O)ccc21 20281983 GLSSKTDYKDTABW-UHFFFAOYSA-N 255.299 0.387 0 40 CCAB CN(C)[C@H](CNS(C)(=O)=O)c1cccc(F)c1 40468866 RCSFLTMZHVLVIK-LLVKDONJSA-N 260.334 0.978 0 40 CCAB Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc(=O)[nH]c1 40433404 XMJNXDOAKDMOKK-NSHDSACASA-N 272.308 0.916 0 40 CCAB CCCn1nnnc1SCC(=O)N1CCCC1 1357453 XCNOJUUUJIGBOW-UHFFFAOYSA-N 255.347 0.798 0 40 CCAB COc1ccc(/C=C/C(=O)NCCO)cc1OC 2034364 BPZBBNACOBZIRU-GQCTYLIASA-N 251.282 0.826 0 40 CCAB CC(C)=C[C@H]1[C@H](C(=O)NN2CC(=O)NC2=O)C1(C)C 29023742 JMCBUOXISNGMBI-WCBMZHEXSA-N 265.313 0.808 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1ccccc1F 6059588 GAKUEVYKTDWTFH-XVKPBYJWSA-N 253.229 0.486 0 40 CCAB Cc1noc(CN2C(=O)N[C@@]3(CCSC3)C2=O)n1 29136693 XHXIWJOXRRGVNN-SNVBAGLBSA-N 268.298 0.306 0 40 CCAB COc1cccc(NC2=CC(=O)N(CCO)C2=O)c1 11613098 AFVZWDIGZLRPPP-UHFFFAOYSA-N 262.265 0.352 0 40 CCAB Cc1cc(C)nc(CCNC(=O)CN2CCCC2=O)n1 20998431 SLZTUFLZOUUQBU-UHFFFAOYSA-N 276.340 0.375 0 40 CCAB NCC(=O)Nc1cccc(N2CCCCS2(=O)=O)c1 11953557 PHEVBCFUIGYGOJ-UHFFFAOYSA-N 283.353 0.514 0 40 CCAB C[C@H]1CCCN(C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)C1 102367044 MUDIFKFPMJRUPI-HTFCKZLJSA-N 265.309 0.899 0 40 CCAB C[C@@H]([C@@H](C)NC(=O)N1CCOCC1)N1CCOCC1 104774438 OMLYLJWKIVFBEU-NEPJUHHUSA-N 271.361 0.137 0 40 CCAB C[C@@H]1CCCN([C@H](C)CNC(=O)CCn2cncn2)C1 106625098 FOQGXXQFTAVZKN-CHWSQXEVSA-N 279.388 0.905 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)N1CCOc2ccccc21 175955845 CAQPEHCUSPCJKC-UHFFFAOYSA-N 298.364 0.694 0 40 CCAB O=C(N[C@@H]1CCN(C2CC2)C1)c1ccc(-n2cnnn2)cc1 57553048 GNURANMLTXLWIT-GFCCVEGCSA-N 298.350 0.629 0 40 CCAB COc1cccc(CNCCOCCO)c1OC 1901448 WRKANLWSRVCGSX-UHFFFAOYSA-N 255.314 0.802 0 40 CCAB O=S(=O)(NCCn1cncn1)c1ccc(Cl)cc1 28295790 ZIHMMHLISJTLGB-UHFFFAOYSA-N 286.744 0.910 0 40 CCAB COCCN1C[C@@H](C(=O)NCCC(C)C)CC1=O 45265948 QEUMTDLHZDHDLX-NSHDSACASA-N 256.346 0.644 0 40 CCAB Cn1ncc2c(N3CCO[C@@H](Cn4cccn4)C3)ncnc21 69392740 FOCGFKKSMUYPBR-LLVKDONJSA-N 299.338 0.465 0 40 CCAB COc1cc(Cl)ccc1C(=O)N[C@@H](C)C(N)=O 69419698 IQJYXKFKUWPEPO-LURJTMIESA-N 256.689 0.952 0 40 CCAB O=C(NC1CC1)[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1 9060172 WWJUKBHCWYQHEC-SECBINFHSA-N 286.339 0.848 0 40 CCAB CN1CCN(c2ccc(Nc3cn[nH]c(=O)n3)cc2)CC1 5183674 ZRSYSGCRSZHBMW-UHFFFAOYSA-N 286.339 0.660 0 40 CCAB O=C(O)CNC(=O)OCC1=Cc2ccccc2S1(=O)=O 5240291 DBOLZWJIOHWPHC-UHFFFAOYSA-N 297.288 0.626 0 40 CCAB CC(C)OC(=O)CN1C(=O)C(=O)N(C(C)C)C1=O 7780050 FHQVYDYVSNSLBG-UHFFFAOYSA-N 256.258 0.137 0 40 CCAB C[C@@]1(c2ccc(Cl)s2)NC(=O)N(CC(N)=O)C1=O 60374854 ZKHNIAPBQJXVKE-JTQLQIEISA-N 287.728 0.654 0 40 CCAB COCCN(CCOC)CC(=O)NCc1cccnc1 71893052 UUVQVWRVFDIDRD-UHFFFAOYSA-N 281.356 0.293 0 40 CCAB CCOC(=O)c1cnn(CCN2CCOC[C@@H]2C)c1N 71893061 DJVLVOMAKIIXOK-JTQLQIEISA-N 282.344 0.363 0 40 CCAB O=C1NC[C@H](C(=O)NCc2cccc3cccnc23)N1 89807992 BTERTSWZGPQWOF-LLVKDONJSA-N 270.292 0.532 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)[C@H]1Cc2ccccc2O1 72096489 QTFUDFBYJHXKQB-JOYOIKCWSA-N 260.293 0.337 0 40 CCAB Cc1nc(CN2CCN(c3ncc(C)c(C)n3)CC2)n[nH]1 97086064 OINJCUIVAVPXRK-UHFFFAOYSA-N 287.371 0.842 0 40 CCAB Cc1n[nH]c([C@H]2CN(Cc3nnnn3C3CC3)CCO2)n1 72300126 SZUXCPAAHBDUEP-SNVBAGLBSA-N 290.331 0.008 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(CCOCC3CC3)C2)C1=O 84597353 PWNAEYWJISWWIK-OAHLLOKOSA-N 295.383 0.818 0 40 CCAB CCOCC(=O)N(C)CCCCN(C)C(=O)COCC 95398543 CQTDOSWNTVCKGT-UHFFFAOYSA-N 288.388 0.756 0 40 CCAB CC[C@@H]1CN(C(=O)NC[C@@H]2CCCO2)CCN1C[C@@H](C)O 95461018 XSMIJWXVVGJOAI-MCIONIFRSA-N 299.415 0.652 0 40 CCAB Cn1ncnc1[C@](O)(CC(=O)O)C(F)(F)C(F)(F)F 88611575 MTXWIRHLJKYRQX-ZCFIWIBFSA-N 289.160 0.675 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](N)C1 20256130 GREYTUOJGPXGGN-VIFPVBQESA-N 259.331 0.403 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@H]1c1cc[nH]n1 72364163 HJSOTGNGHVIFON-LBPRGKRZSA-N 264.329 0.405 0 40 CCAB Cc1cc2c(nc1C)oc1c(=O)n(CC(N)=O)cnc12 32123760 WEKQCCFGSLGJME-UHFFFAOYSA-N 272.264 0.640 0 40 CCAB biogenic CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(CN)C(=O)O 218024518 ARUFOGVQOWGUHS-DMDPSCGWSA-N 283.349 0.617 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(CN)CO 218384074 PQYUHIBDQDXRFX-GRYCIOLGSA-N 289.784 0.788 0 40 CCAB COc1ccc(CNC(=O)N[C@@H]2CNC(=O)C2)cc1OC 75158316 WLNDKPYISKXAFB-JTQLQIEISA-N 293.323 0.392 0 40 CCAB CC(C)C[C@H]1C(=O)NCCN1CC(=O)NCC(F)(F)F 189845184 BSCHQHIIOYJXMP-VIFPVBQESA-N 295.305 0.511 0 40 CCAB CON(C)C(=O)[C@@H](CO)NC(=O)OCc1ccccc1 83291147 BNUXNPKLXGBSNW-LLVKDONJSA-N 282.296 0.294 0 40 CCAB CCC(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)CC)s1 223853315 OPLODQAIHVIALN-LURJTMIESA-N 292.386 0.963 0 40 CCAB CCOc1cc(COC[C@@H](O)CN)ccc1OC 95096228 MVAOACNVKUKIJD-NSHDSACASA-N 255.314 0.930 0 40 CCAB COc1cncnc1NC(=O)N[C@@H]1CCNC1(C)C 333371245 VAIWRRRZMNLODL-SECBINFHSA-N 265.317 0.747 0 40 CCAB CCn1ncc2c1[C@H](COC)CN(S(=O)(=O)C1CC1)C2 96060173 FNTLKMYTPZCODY-NSHDSACASA-N 299.396 0.941 0 40 CCAB O=c1scnn1Cc1nnnn1-c1ccccc1 97101517 YNTFOBDIBYGQHG-UHFFFAOYSA-N 260.282 0.329 0 40 CCAB CCn1nnc2c1[C@@H](COC)CN(Cc1cnn(C)c1)C2 96060828 OTHQFMCYQNWCEY-GFCCVEGCSA-N 290.371 0.777 0 40 CCAB CN(C)CCN1CCO[C@H]2CN(C(=O)c3ccco3)C[C@H]21 96054302 PTVDGGOFFSMDSO-OCCSQVGLSA-N 293.367 0.366 0 40 CCAB O=C(Cn1cccn1)N[C@]1(CO)COc2ccccc2C1 529818593 DAQRZCKIDHTGJW-OAHLLOKOSA-N 287.319 0.366 0 40 CCAB CCOCC(=O)N1CC2(C[C@@H](OCC)CCO2)C1 248288823 INOJMCHJWTUNLB-NSHDSACASA-N 257.330 0.819 0 40 CCAB NCc1cn(-c2ccccc2C(=O)N2CCOCC2)cn1 257229914 FZZDXADLFVNPRY-UHFFFAOYSA-N 286.335 0.803 0 40 CCAB O=C(c1ccncn1)N1CCC[C@H](c2ccnc(O)n2)C1 257332168 XWBFZCZSTSRDNX-JTQLQIEISA-N 285.307 0.992 0 40 CCAB Cc1c[nH]c([C@@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1 257200784 AEWSFNOEQRFYHU-NSHDSACASA-N 275.312 0.665 0 40 CCAB Cn1cnc2c1C[C@@H](CO)N(Cc1ccc(CO)cc1)C2 585094945 VSVMBLSBTQFZIX-AWEZNQCLSA-N 287.363 0.832 0 40 CCAB CN(C)S(=O)(=O)c1ccc(COC(=O)C2CC2)o1 60792969 KSPCIOZQJNJKTC-UHFFFAOYSA-N 273.310 0.983 0 40 CCAB CS(=O)(=O)NCC1CCN(C(=O)c2cccnc2)CC1 70921348 LSZLMYOFHRCNMP-UHFFFAOYSA-N 297.380 0.483 0 40 CCAB COC[C@H]1CCCN(Cc2nc(N)nc(N(C)C)n2)C1 79090923 DPXWLPXROPBOFY-JTQLQIEISA-N 280.376 0.378 0 40 CCAB O=C(NC[C@@]1(O)CCOC1)c1coc(Br)c1 95438481 LNWJQTKYIUMOOI-JTQLQIEISA-N 290.113 0.923 0 40 CCAB NS(=O)(=O)N1CC[C@H](COCc2ccccc2)C1 96428611 ZBXRIIKESIZXMD-LBPRGKRZSA-N 270.354 0.729 0 40 CCAB CCCC(=O)NCC(=O)NCc1cc(C)nc(N(C)C)n1 189965296 IHRVHSIKSDALJP-UHFFFAOYSA-N 293.371 0.384 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)CCc2ccccc2)[C@@H]1O 1615153009 WSODNOBSOKVABU-KFWWJZLASA-N 265.353 0.936 0 40 CCAB Cn1c(=O)n(C)c2cc(NC(=O)Cn3cncn3)ccc21 19289817 BNWCNEMONOCLKO-UHFFFAOYSA-N 286.295 0.107 0 40 CCAB C[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)CCO1 21477004 IDDSFQMDXPOCSU-SNVBAGLBSA-N 273.296 0.523 0 40 CCAB CC(C)N1CCO[C@@]2(COCC(=O)N(C(C)C)C2)C1 2037985462 KTECMZADKHJLDM-AWEZNQCLSA-N 270.373 0.733 0 40 CCAB O=C(N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1)C1(F)CC1 1565551619 TZYXUUAMAVBXFV-NEPJUHHUSA-N 268.332 0.810 0 40 CCAB CCNc1nc(Oc2ccc(O)nn2)nc(N(C)C)n1 5180285 VRJKTHLSQZACCO-UHFFFAOYSA-N 277.288 0.657 0 40 CCAB O=C1CC(CC(=O)[C@H]2CCCCC2=O)CC(=O)N1 24983060 UTWJPBYXJXWANT-VIFPVBQESA-N 251.282 0.758 0 40 CCAB COCCN1CCC(CNC(=O)NC[C@@H]2CCCO2)CC1 108535459 RYVYWRNWJFJEKE-AWEZNQCLSA-N 299.415 0.823 0 40 CCAB COC(=O)[C@H]1COS(=O)(=O)N1C(=O)OC(C)(C)C 208131943 HJGPFSSCXYNPJJ-ZCFIWIBFSA-N 281.286 0.040 0 40 CCAB CSCC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O 1572941 HGCNKOLVKRAVHD-NWDGAFQWSA-N 296.392 0.879 0 40 CCAB endogenous,in-man O=c1[nH]c2ccccc2cc1CN[C@H]1CCS(=O)(=O)C1 20133368 RJSMKERMSDXVGJ-LBPRGKRZSA-N 292.360 0.805 0 40 CCAB Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1F 3963 KBEMFSMODRNJHE-DGAHNEANSA-N 253.237 0.026 0 40 CCAB COc1cc(S(=O)(=O)N2CCOCC2)ccc1F 79814 SLQMSNPMAPEUDL-UHFFFAOYSA-N 275.301 0.855 0 40 CCAB C[C@H](C(=O)NC(C)(C)C)S(=O)(=O)C[C@@H]1CCCO1 45359776 HTMZDSHVKRTEIT-ZJUUUORDSA-N 277.386 0.883 0 40 CCAB Cc1csc(=O)n1CC(=O)Nc1ccc(C(N)=O)cc1 8060782 VLALLESLKKSRCT-UHFFFAOYSA-N 291.332 0.956 0 40 CCAB CC(C)c1nn(C)cc1CNCCCNS(C)(=O)=O 51187396 DBFIJCDYSIMKQJ-UHFFFAOYSA-N 288.417 0.572 0 40 CCAB C[C@H]1CCCCN1S(=O)(=O)NCC(=O)N1CCCC1 45799709 MYRPTPSUYFISND-NSHDSACASA-N 289.401 0.318 0 40 CCAB Cc1ccc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)cn1 29198584 AARXONOGQUAROC-GFCCVEGCSA-N 297.380 0.544 0 40 CCAB O=C(CSc1nnc2[nH]cnn12)Nc1nccs1 8521111 IVVJRAYPHDCFHT-UHFFFAOYSA-N 281.326 0.640 0 40 CCAB NNc1nc(NN)c2cnn(-c3ccccc3)c2n1 8580884 SGQNIMKOKPNLJM-UHFFFAOYSA-N 256.273 0.387 0 40 CCAB Cc1cc(NC(=O)Cn2nnc(-c3ccc(N)cc3)n2)no1 413982 KWRKZOVHYGIXIE-UHFFFAOYSA-N 299.294 0.857 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)N1CCOCC1 21870968 CTZAIFBTZVFJLY-VIFPVBQESA-N 252.270 0.257 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)OCO2 42477613 PTFDIKNCPWTZKL-SNVBAGLBSA-N 276.292 0.814 0 40 CCAB CC(=O)N1CCN(c2ccccc2-n2cnnc2)CC1 57327909 JRBNITFLZITBHZ-UHFFFAOYSA-N 271.324 0.936 0 40 CCAB O=C(O)CNS(=O)(=O)c1cccc(Br)c1 3289737 KOUIFODJIUCFDM-UHFFFAOYSA-N 294.126 0.812 0 40 CCAB O=C(O)c1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1 1985788 YRWBEYHBSUXSJU-SNVBAGLBSA-N 263.249 0.818 0 40 CCAB C[C@H](O)CNC(=O)Nc1ccc(-n2cncn2)nc1 48134052 HYUDJBCKJYKFTA-QMMMGPOBSA-N 262.273 0.165 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)NC[C@@H]1CCCO1 3378375 ZTULMBNCNNIRDP-JTQLQIEISA-N 287.319 0.761 0 40 CCAB COc1ccc2c(c1)OC[C@@H](C(=O)NCCNC(C)=O)C2 58295061 DMGZOOQUPSBFQL-LBPRGKRZSA-N 292.335 0.499 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)Nc1ccc(C(N)=O)cc1 6373263 KSLRQEBUSXTXDA-UHFFFAOYSA-N 294.336 0.628 0 40 CCAB CN1CC(=O)N(CC(=O)NC(=O)NC2CCCCC2)C1=O 6509687 MQFNCGVYKKJAOH-UHFFFAOYSA-N 296.327 0.039 0 40 CCAB COC(=O)NCCCC(=O)NCCN1CCC[C@H](C)C1 69894056 OCJNWNSAJTYHGT-LBPRGKRZSA-N 285.388 0.971 0 40 CCAB COCCCNC(=O)N1CCCN(CCCOC)CC1 69974351 WLJNESFFVYNLBC-UHFFFAOYSA-N 287.404 0.777 0 40 CCAB Cn1cc(C(N)=O)c(NC(=O)c2ccc(Cl)cn2)n1 93299170 WNBCUKSFOHOYFF-UHFFFAOYSA-N 279.687 0.820 0 40 CCAB C[C@H]1CN(C[C@H](O)CN2CC(n3cccn3)C2)C[C@@H](C)O1 71877081 GZLZNAIWEVPBMG-GUTXKFCHSA-N 294.399 0.210 0 40 CCAB NC(=O)[C@H]1CCCN1Cc1nccn1CC(F)(F)F 71904305 CWEPJYFWOIKNBH-MRVPVSSYSA-N 276.262 0.895 0 40 CCAB Cn1cccc1C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 72268985 YIHFKYOCLBECHD-JSGCOSHPSA-N 277.368 0.696 0 40 CCAB CCCn1nc(-c2nc(COC)no2)ccc1=O 78774808 VNFOIZQHMIPJCI-UHFFFAOYSA-N 250.258 0.850 0 40 CCAB O=C(CCOC[C@@H]1CCCO1)N[C@H]1CCc2nccn2C1 97197536 KHOVGYDHCHTHAL-STQMWFEESA-N 293.367 0.900 0 40 CCAB N[C@@H]1CCC[C@H]1C(=O)N1CCN(Cc2ccccn2)CC1 85367483 GAZWGONFGNGZMF-HUUCEWRRSA-N 288.395 0.853 0 40 CCAB COc1cc(C)nc(N2CCN(c3cnn(C)c3)CC2)n1 74773623 OHAQBZOCBNTIGT-UHFFFAOYSA-N 288.355 0.854 0 40 CCAB CCCn1ncc(S(N)(=O)=O)c1Br 408717664 NDLLPNTZVWHOMS-UHFFFAOYSA-N 268.136 0.703 0 40 CCAB C=C1[C@H](O)[C@@]2(C(=O)N1OC)/C(=C\CC)C=CC(=O)[C@@H]2O 31829864 UEEZHRJFRYRGNC-WNJMZAGESA-N 279.292 0.087 0 40 CCAB CC(C)(C)OC(=O)NC[C@@H]1CCN(C(=O)CN)C1 79408967 PDSMQNLGDDGDRZ-VIFPVBQESA-N 257.334 0.318 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2ccc3c(c2)CCC3)CCO1 72379753 ADJSEYGTOTVPES-MRXNPFEDSA-N 288.347 0.892 0 40 CCAB CN(C)S(=O)(=O)c1ccc(N2CCC(N)CC2)cc1 35348895 LXZHNSDFVHUMQO-UHFFFAOYSA-N 283.397 0.864 0 40 CCAB CC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2 32069579 RJIJYDZVWAIVEH-UHFFFAOYSA-N 272.264 0.622 0 40 CCAB CCc1nc(C)c(C(=O)N2CCO[C@@H](C(=O)O)C2)o1 72469136 VBISYAPNUYLIQE-MRVPVSSYSA-N 268.269 0.471 0 40 CCAB CCOC(=O)Cn1c(=O)n(CC)c(=O)c2ccccc21 42706071 WJSHANXUFYUBHC-UHFFFAOYSA-N 276.292 0.746 0 40 CCAB Cc1nc2n(n1)C[C@@H](CC(=O)Nc1cccnc1)C(=O)N2 40386826 PSWMPSBXDGBKKU-SECBINFHSA-N 286.295 0.579 0 40 CCAB O=S1(=O)CC[C@@H](NC(=S)OCCCCCCO)C1 40167917 OBCUBKDLVAUJDP-SNVBAGLBSA-N 295.426 0.617 0 40 CCAB CSCC[C@@](C)(O)CNC(=O)c1cnccn1 75157391 MAJVAGHPDDPRPL-LLVKDONJSA-N 255.343 0.711 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2C(=O)c2csnn2)N1CC1CC1 96081305 YMJJLCVLWCGKEQ-WDEREUQCSA-N 292.364 0.764 0 40 CCAB COC(=O)C1CCN(C(=O)CN2CCCC2)CC1 48343267 FRFQNZSKNDPIDF-UHFFFAOYSA-N 254.330 0.494 0 40 CCAB O=C1CC[C@@H](NC(=O)c2ccccc2F)C(=O)N1 82260136 FEWONMHHJRHOFU-SECBINFHSA-N 250.229 0.361 0 40 CCAB CO[C@H]1CN(Cc2cnn(C)c2)[C@@H]2CCCO[C@H]12 96057405 JVSOWBXWYGORFQ-AGIUHOORSA-N 251.330 0.798 0 40 CCAB Cc1c([C@@H](C)NC(=O)C2(C(=O)O)CC2)cnn1C 180196593 XHONUCVTSNVOJE-SSDOTTSWSA-N 251.286 0.771 0 40 CCAB N[C@@H](CCCCn1cc(C(=O)O)ccc1=O)C(=O)O 257248198 JCPNVXMNVZOVFC-VIFPVBQESA-N 268.269 0.129 0 40 CCAB CNC[C@@]1(O)CCN(c2ccnc3cccnc23)C1 257247745 JAHGDXZDKQDHRY-AWEZNQCLSA-N 258.325 0.790 0 40 CCAB Cc1cccc(CN2CCN(C)C[C@@H](C(N)=O)C2)n1 257310502 UFHRPRYVWOHSFP-GFCCVEGCSA-N 262.357 0.239 0 40 CCAB CN(C)[C@@H]1CN(C(=O)CCc2cccnc2)C[C@H]1O 257281536 OPQYMZPUJNFZLD-CHWSQXEVSA-N 263.341 0.148 0 40 CCAB COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CS(=O)(=O)C1 256052793 ORXPWBJVFDALKR-QMMMGPOBSA-N 293.341 0.097 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2ccncc2)[C@H]1O 257239489 HPMSMQWGIKDWPV-IJLUTSLNSA-N 250.298 0.740 0 40 CCAB Cn1nccc1C(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257263330 LPIVOBDBIDRBNU-AAEUAGOBSA-N 265.313 0.176 0 40 CCAB O=C(Cn1cnnn1)NC[C@H]1CCN(c2ccccc2)C1 42498032 WKESXNLHWKYMKA-GFCCVEGCSA-N 286.339 0.316 0 40 CCAB CNC(=O)c1ccc(CN(C)C(=O)CNC(=O)OC)cc1 55051278 GATZCGZQUIMXFF-UHFFFAOYSA-N 293.323 0.361 0 40 CCAB CC(C)(CO)C(=O)C(=O)N1CCCC[C@H]1C(=O)O 166337173 AZTFJAVETJOKMX-QMMMGPOBSA-N 257.286 0.040 0 40 CCAB CN(CCc1nccs1)Cc1nc(N)nc(N(C)C)n1 95973447 MCQPJDSZXSLBQO-UHFFFAOYSA-N 293.400 0.651 0 40 CCAB C[C@@H]([C@H]1Cc2ccccc2O1)N(C)CCNS(C)(=O)=O 96483395 YDTOZSGHDBOEBB-SMDDNHRTSA-N 298.408 0.860 0 40 CCAB Brc1cnc(N2CC(n3nccn3)C2)nc1 1888842908 CWYPTGWERNLUES-UHFFFAOYSA-N 281.117 0.892 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2cccs2)C1=O 5006445 BZTJZDJTBRXAAE-VMPITWQZSA-N 266.278 0.814 0 40 CCAB O=C(C[S@](=O)c1ccc(F)cc1)N1CCOCC1 5253126 FRRJVRSQWXPBOF-GOSISDBHSA-N 271.313 0.792 0 40 CCAB C[C@@H](Sc1nnnn1Cc1ccco1)C(N)=O 11740289 AEQVNSBMCXRYKR-ZCFIWIBFSA-N 253.287 0.280 0 40 CCAB CC(=O)N1CCc2ccc(NS(C)(=O)=O)cc2C1 8736970 LLGKXFRGMSDUQJ-UHFFFAOYSA-N 268.338 0.963 0 40 CCAB Cc1cccc(S(=O)(=O)N2CCO[C@@H](CN)C2)c1 11887600 NZXGIKQRKNIAMZ-NSHDSACASA-N 270.354 0.343 0 40 CCAB O=C([C@H]1CCCO1)N1CCc2nc3ccccn3c(=O)c2C1 238879004 OTVRMPYVFZQIFF-CYBMUJFWSA-N 299.330 0.758 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1 12504638 YDYGDLFTYNVSOS-SCZZXKLOSA-N 289.284 0.034 0 40 CCAB in-vitro Cn1nnc2c(SCC(=O)NC3CC3)ncnc21 13531939 ZPHIHOACGOXZED-UHFFFAOYSA-N 264.314 0.129 0 40 CCAB Cc1ccc(O)c(C(=O)OCC(=O)N2CCOCC2)c1 5679710 FXJBUZNEWBLFJL-UHFFFAOYSA-N 279.292 0.716 0 40 CCAB O=C(Cn1cncn1)Nc1ccc2c(c1)CC(=O)N2 19346192 IVOUIRYLJJVKML-UHFFFAOYSA-N 257.253 0.411 0 40 CCAB CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1 1565549120 QGURHGAKANVLKG-QWHCGFSZSA-N 291.326 0.985 0 40 CCAB Cc1nonc1NC(=O)[C@H](C)n1nc2c(cc1=O)CCC2 585150169 DRJFUCOBVDSFBV-QMMMGPOBSA-N 289.295 0.623 0 40 CCAB NC(=O)CC[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)O 37415939 MYZABFHPHVLOOG-NSHDSACASA-N 296.298 0.593 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCCC[C@@H]1C(=O)O 20255182 MGAOKAVZRFCRDM-SECBINFHSA-N 288.325 0.919 0 40 CCAB COc1c(C)cnc(CNC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1C 50448114 HTJDRRPOBHEBOP-KOLCDFICSA-N 279.296 0.988 0 40 CCAB CCS(=O)(=O)c1ccc(NCC(=O)NC(N)=O)cc1 11039130 VTDOVNYKSSDIJD-UHFFFAOYSA-N 285.325 0.087 0 40 CCAB CC(=O)Nc1ccc(NC(=O)CCNS(C)(=O)=O)cc1 40496943 YBUGHCOGTNLESO-UHFFFAOYSA-N 299.352 0.523 0 40 CCAB C[C@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 3096065 GTCDECIWLAKLJP-WDEREUQCSA-N 262.309 0.537 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)CCCC3)CCO1 50857603 ZMNZJOLEKZFDRW-AWEZNQCLSA-N 288.347 0.892 0 40 CCAB O=C(O)COCC(=O)NCCOc1ccccc1 4694635 JHLOFOXFKHWKNI-UHFFFAOYSA-N 253.254 0.283 0 40 CCAB CCn1ncc(NC(=O)CCCC(=O)O)c1C(N)=O 36611027 LGEKCUAIVGEHSA-UHFFFAOYSA-N 268.273 0.195 0 40 CCAB CCc1nnc(NC(=O)CSc2nc(N)n[nH]2)s1 6830254 QZEHZFXFZNMYPJ-UHFFFAOYSA-N 285.358 0.532 0 40 CCAB CC[C@H](C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 2502983 LMJQHPGMEIINIS-VIFPVBQESA-N 296.348 0.746 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccncc4)C(=O)[C@H]13)O2 100745398 UMRDXBPZTJBZPP-OZTPJHRESA-N 286.287 0.448 0 40 CCAB COc1ccc(-n2c(O)c(C(C)=O)c(=O)[nH]c2=O)cc1 9190224 AWZKCESHGSPLKG-UHFFFAOYSA-N 276.248 0.443 0 40 CCAB Cc1cccc(CNC(=O)C(=O)NC[C@H]2CCCO2)c1 9236543 LHEOGZKENAUMRQ-CYBMUJFWSA-N 276.336 0.906 0 40 CCAB O=C(O)C[C@H](NCc1ccco1)C(=O)OC[C@@H]1CCCO1 553844 LDYNNTCCQHKPHF-RYUDHWBXSA-N 297.307 0.935 0 40 CCAB CCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1 57355877 SXHZMFORKBRGDQ-QWHCGFSZSA-N 262.309 0.721 0 40 CCAB C[C@H]1CN(C(=O)NCCc2cnn(C)c2)C[C@@H](C)O1 46995064 QOAVJVBESKGVCW-PHIMTYICSA-N 266.345 0.781 0 40 CCAB Cc1cc(-c2nc3c4cnn(C)c4ncn3n2)n(C)n1 2800593 IWNXMVMQRBNTLJ-UHFFFAOYSA-N 268.284 0.720 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccnc3)C(=O)[C@@H]12 10004013 PXQVMNTVKBPFAI-BIAAXOCRSA-N 256.261 0.915 0 40 CCAB Cc1[nH]c(=O)n(-c2ccccc2)c(=O)c1CC(=O)O 20156474 YOAHLSKYGSAQEV-UHFFFAOYSA-N 260.249 0.461 0 40 CCAB CC(C)NC(=O)NC(=O)[C@@H](C)Sc1nnnn1C1CC1 12774649 XIKIVKSDRWPFNR-SSDOTTSWSA-N 298.372 0.723 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N(C)Cc2cnn(C)c2)C1 27957255 ZTLFLGXMPAHUTJ-LLVKDONJSA-N 286.401 0.829 0 40 CCAB Cn1ncnc1NC(=O)N1CC[C@H](Oc2cccnc2)C1 91185449 XHLARLMIEBTIFS-NSHDSACASA-N 288.311 0.895 0 40 CCAB COCC(=O)OCc1cc(=O)n2cc(C)ccc2n1 5186227 RHEIINSPEMGRGZ-UHFFFAOYSA-N 262.265 0.693 0 40 CCAB Cn1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)n1 5298249 ZYNSTGBBQNVLKL-UHFFFAOYSA-N 283.291 0.919 0 40 CCAB Cc1ccc(CN(C)C(=O)Cn2[nH]c(=O)ccc2=O)o1 65479549 CIKZMQGIMCNGAY-UHFFFAOYSA-N 277.280 0.097 0 40 CCAB O=C(NCCO)c1cn2c3c(cccc3c1=O)CCC2 22235122 YRMCSXUHYSFMRJ-UHFFFAOYSA-N 272.304 0.670 0 40 CCAB CN1C[C@@H](C(=O)NC[C@@H](c2ccsc2)N(C)C)CC1=O 65588476 PZQXRMVCHYVSML-RYUDHWBXSA-N 295.408 0.945 0 40 CCAB CCOCCN1CCN(Cc2cccc(C(N)=O)c2)CC1 69656111 ODHGCHZTWWBYNB-UHFFFAOYSA-N 291.395 0.940 0 40 CCAB Cc1nnc2n1CCN(C(=O)c1ccnc(N(C)C)c1)C2 69810828 CZDLXLVTLVVABG-UHFFFAOYSA-N 286.339 0.704 0 40 CCAB COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 9256895 GQYKGXCCQXROEP-SSDOTTSWSA-N 268.294 0.287 0 40 CCAB CCN1CCN(CC(=O)Nc2c(C)nn(C)c2C)CC1 71805241 DLMDCBLWXOWTNQ-UHFFFAOYSA-N 279.388 0.613 0 40 CCAB C[C@@H](C(=O)NCc1ccccc1)[S@](=O)CCO 97046701 DZKYIPBONJMLGS-BTDLBPIBSA-N 255.339 0.432 0 40 CCAB CC(=O)N1CCCN(C(=O)NCc2cc[nH]n2)CC1 89930543 VOPLTMUSOLNLDV-UHFFFAOYSA-N 265.317 0.174 0 40 CCAB C[C@@H](CS(C)(=O)=O)NC(=O)c1cccc(F)c1 78681925 SYXJSYJWLJQFQL-QMMMGPOBSA-N 259.302 0.989 0 40 CCAB CCc1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1 95972679 WHRTUDXEKQIAPM-NSHDSACASA-N 254.355 0.971 0 40 CCAB COCCn1cc(NC(=O)N[C@@H](C)CC(=O)OC)cn1 75092412 KVLYLHIYVTZBEF-VIFPVBQESA-N 284.316 0.603 0 40 CCAB CC(C)(CO)NC(=O)C(=O)Nc1cccc2[nH]ccc12 36353384 AUXOPBHMBFROHJ-UHFFFAOYSA-N 275.308 0.994 0 40 CCAB C[C@H](CNC(=O)C(=O)NCCO)c1ccccc1 408706627 BAJGRDLNLPXAGQ-SNVBAGLBSA-N 250.298 0.015 0 40 CCAB CC(C)(C)OC(=O)NC[C@H]1CCN(C(=O)CN)C1 79408972 PDSMQNLGDDGDRZ-SECBINFHSA-N 257.334 0.318 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)on2)CC1 38489034 KJELHDIPIMGWNM-UHFFFAOYSA-N 299.352 0.269 0 40 CCAB C[C@@H](CN1CCCCC1)NS(=O)(=O)C[C@@H]1CCCO1 189128192 GFEDJKHVZJSPQZ-STQMWFEESA-N 290.429 0.959 0 40 CCAB O=C(Cc1ccccc1F)NS(=O)(=O)c1cnccn1 152451119 FASPEJVUPNTFFF-UHFFFAOYSA-N 295.295 0.663 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H](c2ccncn2)C1 72383275 DHCFPWQSOLOZJQ-SNVBAGLBSA-N 257.315 0.200 0 40 CCAB CN1CCC(CC(=O)N2CCC(C(N)=O)CC2)CC1 74920939 JINPIATXZIOVQT-UHFFFAOYSA-N 267.373 0.442 0 40 CCAB CCCCNc1ncc(CN[C@@H](CC(N)=O)C(=O)O)cn1 218763803 NTTIFIYCPRVWFR-JTQLQIEISA-N 295.343 0.107 0 40 CCAB COc1cccc(CC(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)c1 85469278 SLNPWNWHEQXELM-SGMGOOAPSA-N 279.336 0.486 0 40 CCAB CN(C)c1ncnc2c1CCN(C(=O)c1ccnnc1)CC2 96255401 KDSXYPOUQUELNX-UHFFFAOYSA-N 298.350 0.574 0 40 CCAB Cc1nc(C(=O)N2CCCC2)cc(N2CCOCC2)n1 96182710 XFNQPMCWRKJIGL-UHFFFAOYSA-N 276.340 0.858 0 40 CCAB COCc1cnc2n1CCN(S(=O)(=O)N(C)C)[C@H]2C 96109593 BJVCNXRIAXZAIM-VIFPVBQESA-N 288.373 0.213 0 40 CCAB O=C(Cn1[nH]c2ccccc2c1=O)N[C@@H]1CCSC1 97553265 XXUCGDKENQWVOA-SECBINFHSA-N 277.349 0.951 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O)c1cnco1 257321904 WDUDGGLLPKOPRF-NQBHXWOUSA-N 279.340 0.782 0 40 CCAB Cc1cc(O)nc(NC(=O)CCc2ccc(=O)n(C)n2)n1 96123964 AHXIXZPKMXNEPM-UHFFFAOYSA-N 289.295 0.156 0 40 CCAB Cc1cnc(C(=O)N[C@@H]2CCc3nn(C)c(=O)cc3C2)cn1 585149322 KANQLDHQHWMLJG-LLVKDONJSA-N 299.334 0.166 0 40 CCAB CNCC(=O)N1CCO[C@@](CO)(Cc2ccc(F)cc2)C1 585269015 HQUAJWQITNVHKC-HNNXBMFYSA-N 296.342 0.178 0 40 CCAB CN(Cc1nc(-c2ccco2)no1)[C@@H]1CCS(=O)(=O)C1 44072310 HBOZPLFBSJUVAO-SECBINFHSA-N 297.336 0.949 0 40 CCAB COc1cc(Cl)ccc1C(=O)NS(=O)(=O)N(C)C 49417221 QWRATXUTKUQCOO-UHFFFAOYSA-N 292.744 0.885 0 40 CCAB Cc1cc(=O)c(C(=O)OCCO)nn1-c1ccccc1F 69981154 YCTYYXSMCNAIND-UHFFFAOYSA-N 292.266 0.829 0 40 CCAB CC(C)N(C(=O)CN(C)[C@H]1CCS(=O)(=O)C1)C(C)C 69919835 DXJKICUAAVVHLQ-LBPRGKRZSA-N 290.429 0.751 0 40 CCAB O=C1CCN([C@@H]2CCCN(CC(F)(F)F)C2=O)CCN1 95431193 VIQBCBXQSMNVLE-SECBINFHSA-N 293.289 0.362 0 40 CCAB Cc1nnc(N2CC(NC(=O)[C@@H]3CCCCO3)C2)s1 1888834380 XPHGUVOVDLQERR-JTQLQIEISA-N 282.369 0.720 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N[C@H]1CCCc2ccccc21 30057512 FJSLWHHNFNEZGZ-ZDUSSCGKSA-N 299.330 0.730 0 40 CCAB C[C@@H]1C[C@@H]2CCN(C(=O)CCS(C)(=O)=O)C[C@H]2O1 1565549773 CFNVLRMCFILKAC-OUAUKWLOSA-N 275.370 0.447 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)c1cnccn1 2055731752 RPFDBCGHBKWMPV-MRVPVSSYSA-N 274.280 0.244 0 40 CCAB O=C(c1cnccn1)N1CCC[C@H](C(=O)N2CCCC2)C1 329859 IMXAHKFBIJGBDI-LBPRGKRZSA-N 288.351 0.951 0 40 CCAB C[C@@H]1CN(S(=O)(=O)NCCc2ccccn2)C[C@@H](C)O1 40487981 HPXIZPHNBDUAAF-VXGBXAGGSA-N 299.396 0.568 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@@H]12 10004044 PIUYAKKWZBNDBA-BLTAXRJOSA-N 270.288 0.910 0 40 CCAB CCCc1nc2[nH]c(CC(=O)OC)cc(=O)n2n1 10338628 FQUYMVNSCQOBOU-UHFFFAOYSA-N 250.258 0.086 0 40 CCAB CCSc1nc2[nH]c(C)c(CCO)c(=O)n2n1 100891308 MLPKPXNYGGLGSD-UHFFFAOYSA-N 254.315 0.373 0 40 CCAB CS(=O)(=O)NCCNC(=O)CCc1cccc(F)c1 29683606 FJIZTORSPQKZRK-UHFFFAOYSA-N 288.344 0.424 0 40 CCAB Cc1nccn1-c1ccc(NC(=O)[C@H]2C[C@H](O)CN2)cn1 37005301 FHTLSFBHKNXLKP-NWDGAFQWSA-N 287.323 0.237 0 40 CCAB O=C1C[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]2CO[C@@H]1O2 100955302 HLBLGOMMRKHUJC-OLUVUFQESA-N 273.244 0.366 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)c2cnccn2)C1 22693469 GZFJXXGQPUCJCL-GFCCVEGCSA-N 278.356 0.563 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)NCc1ccccn1 107628096 BRGRZDINQTWJAJ-ZAZJYDDPSA-N 288.303 0.742 0 40 CCAB COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC 56955815 ZAWWRCDFZPMIQT-CYBMUJFWSA-N 282.296 0.758 0 40 CCAB Cn1ncc(C(=O)NC[C@@H]2CCOC2)c1-n1cccc1 42725597 ODMIUOSMQZHYGV-NSHDSACASA-N 274.324 0.977 0 40 CCAB COCCN(CC(C)C)C(=O)CN1CSCC1=O 58711881 SYVAGCALBFYRNJ-UHFFFAOYSA-N 274.386 0.650 0 40 CCAB CN(C[C@@H]1CN(C[C@H]2CCOC2)CCO1)c1cccnn1 107353930 LVUWHKZBLCJIBS-ZIAGYGMSSA-N 292.383 0.650 0 40 CCAB CS(=O)(=O)N1C[C@@]2(CCNC2)c2ncccc21 306123891 AZQYSZSCSNRMDB-NSHDSACASA-N 253.327 0.092 0 40 CCAB COC(=O)CNC(=O)COc1ccc(OC)cc1 8277543 QDDNNQUBRKGATA-UHFFFAOYSA-N 253.254 0.363 0 40 CCAB C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 3235737 KTMSBESZURMNPH-LDYMZIIASA-N 276.292 0.923 0 40 CCAB CN1N=C(C(=O)N[C@@H]2CCN3CCCC[C@H]23)CCC1=O 44941889 KINIVKDWZPQWBV-ZYHUDNBSSA-N 278.356 0.338 0 40 CCAB CCC(C)(C)NC(=O)CN1C(=O)[C@H]2CCCN2C1=O 48433378 PICAPQSFNSDZAI-SECBINFHSA-N 267.329 0.718 0 40 CCAB CC(C)[C@@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)[C@@H](C)O 3881691 BWQSLRZZOVFVHJ-OSFYFWSMSA-N 285.384 0.782 0 40 CCAB CN1CCN(CCNC(=O)[C@H]2C[C@H]2c2ccco2)CC1 63703628 OTHOGKVKPQPPNY-OLZOCXBDSA-N 277.368 0.747 0 40 CCAB C[C@@H](Sc1nnnn1C1CCOCC1)C(=O)NC1CC1 69594268 RBECWZPYDCEUDJ-MRVPVSSYSA-N 297.384 0.784 0 40 CCAB Cc1cc(NC[C@H]2CN(C3CC3)CCO2)n2ncnc2n1 69589472 DJXXEEZLAVBVCI-LBPRGKRZSA-N 288.355 0.708 0 40 CCAB C[C@H](NCc1ccc(OCC(=O)O)cc1)C(=O)O 62716883 SWBIQQSRIWTKCT-QMMMGPOBSA-N 253.254 0.713 0 40 CCAB CN(C)C(=O)CN1C(=O)NC2(CCCCC2)C1=O 5291818 MYFDNAMXBUUHID-UHFFFAOYSA-N 253.302 0.329 0 40 CCAB CN(c1ccccc1C(=O)O)S(=O)(=O)c1cnc[nH]1 70415388 IEUGHNOKZLQFHS-UHFFFAOYSA-N 281.293 0.933 0 40 CCAB COc1c(CNCCNc2ncccn2)c(C)nn1C 65476335 LRLHBXNYLMNFSF-UHFFFAOYSA-N 276.344 0.729 0 40 CCAB CCC(=O)N1CCN(C(=O)[C@@H]2CCCCN2CC)CC1 65554930 BBMUWJVZWYGNLY-ZDUSSCGKSA-N 281.400 0.942 0 40 CCAB CN(CC(=O)O)C(=O)Cc1ccc2c(c1)OCCO2 82572511 PFTLSSOGABSFEG-UHFFFAOYSA-N 265.265 0.543 0 40 CCAB CNC(=O)NC(=O)[C@H](C)OC(=O)Cc1ccc(F)cc1 5633693 SCXPQAKKKJVKGO-QMMMGPOBSA-N 282.271 0.756 0 40 CCAB O=C(O)COc1ccc(CN2CCOCC2)cc1 4992732 CRPWACDTSAKLPY-UHFFFAOYSA-N 251.282 0.982 0 40 CCAB Cc1nc(CN2CCN(Cc3ccc(CO)o3)CC2)no1 93274176 UDADJYCEEWAZJC-UHFFFAOYSA-N 292.339 0.781 0 40 CCAB C[C@H]1[C@@H](C)NCCN1S(=O)(=O)c1ccc2c(c1)OCO2 71652562 LFZRDGRVNLECEI-ZJUUUORDSA-N 298.364 0.786 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2cccc3c2OCO3)CC1 71871316 XIHCSDJEICXLDZ-NSHDSACASA-N 292.335 0.554 0 40 CCAB Cc1ccccc1CNC(=O)CN1C[C@H](C)[C@H](O)C1 95454163 GTPQTKSSRKKRNQ-GXTWGEPZSA-N 262.353 0.924 0 40 CCAB COC(=O)[C@@H](O)C1CCN(CCc2ccccn2)CC1 95432436 LDSQDDGJARAGSB-AWEZNQCLSA-N 278.352 0.870 0 40 CCAB O=C1NCCN(C(=O)[C@H]2CCOC2)[C@H]1c1ccccc1 98009317 YBANGHQLGOHEEC-STQMWFEESA-N 274.320 0.723 0 40 CCAB COc1ccc(CN2C(=O)[C@@H](OC)[C@@H]2C(=O)O)c(OC)c1 218312258 HJQRIPOOGVUHPE-NEPJUHHUSA-N 295.291 0.514 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](O)C1 33572468 JEPDCFNFCAHXDP-JTQLQIEISA-N 259.302 0.971 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)CO)cc1 218495090 DFKMVCJFEHZUEU-HZSPNIEDSA-N 283.393 0.839 0 40 CCAB Cn1nc([C@@H]2CCN(S(C)(=O)=O)C2)c2nccnc21 72380965 RRDUAPJYFNFXCZ-MRVPVSSYSA-N 281.341 0.112 0 40 CCAB CC(C)Nc1ncc(C2=NO[C@H](C(=O)N(C)C)C2)cn1 226080728 XKEINGUPYAYUPJ-NSHDSACASA-N 277.328 0.878 0 40 CCAB NNC1=NC=N[C@@H]2[C@@H]1C=NN2Cc1ccc(Cl)cc1 226755566 PVCJYZPKGIKNKV-PWSUYJOCSA-N 276.731 0.987 0 40 CCAB C[C@@H]1OCC[C@H]1C(=O)N(C)C[C@@H](O)C(F)(F)F 195562503 TVBXKTLZYZCBKA-XLPZGREQSA-N 255.236 0.793 0 40 CCAB OCCN1CC[C@H]2OCCN(c3cccnc3)[C@@H]2CC1 96249525 PVZJKXQTPCZRNU-HUUCEWRRSA-N 277.368 0.744 0 40 CCAB CN(CCCNC(=O)NC1CCCCC1)S(C)(=O)=O 47579868 FPQCAGZRYBKCJZ-UHFFFAOYSA-N 291.417 0.900 0 40 CCAB Cc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)n1 143977114 HSLDRDRZTGLAPH-UHFFFAOYSA-N 279.325 0.758 0 40 CCAB CCOCCN1CCN(C2(C(N)=O)CCCCC2)CC1 95400889 IAMGJSUJURDGPI-UHFFFAOYSA-N 283.416 0.829 0 40 CCAB CO[C@@H]1CO[C@@]2(CCCN(C(=O)c3ncccn3)C2)C1 96107443 YMAVXWBUGIDLMI-FZMZJTMJSA-N 277.324 0.887 0 40 CCAB COCCN1C[C@]2(CCCN(C(=O)c3ccco3)C2)C1=O 96203032 OSKDDOBSYZFHPQ-OAHLLOKOSA-N 292.335 0.991 0 40 CCAB O=C(N[C@H]1CCCNC1=O)c1ccc(-c2cncnc2)nc1 257269041 MOIKXINCQBOWRJ-ZDUSSCGKSA-N 297.318 0.547 0 40 CCAB Cc1nccc([C@H]2CN(C(=O)c3cccnn3)CCO2)n1 257208798 BNQARMGYROZEPZ-CYBMUJFWSA-N 285.307 0.789 0 40 CCAB CCn1cc(C(=O)N2CC[C@](O)(CN3CCCC3)C2)cn1 257259219 KXJNZPNWHXQHIX-HNNXBMFYSA-N 292.383 0.576 0 40 CCAB O=C(c1ccc(=O)[nH]n1)N1CCNC[C@H]1c1ccccc1 299851114 XEZQHXWDKMFFMY-ZDUSSCGKSA-N 284.319 0.557 0 40 CCAB CCCn1ccnc1CNC[C@@H]1COC[C@@H](OC)[C@H]1O 585286064 INOFJULEWGHWGS-BZPMIXESSA-N 283.372 0.405 0 40 CCAB Nc1cn(CC(F)F)nc1C(=O)NC[C@H]1CCCO1 685936298 PBICKQBWHOWTKA-SSDOTTSWSA-N 274.271 0.639 0 40 CCAB O=C(CN1C(=O)CCC1=O)N1CC[C@H](c2ccccn2)C1 85472922 QXZSROYYZUSAIH-NSHDSACASA-N 287.319 0.547 0 40 CCAB Nc1ncnc2c(I)n[nH]c12 89157507 YURNROUZWRPFAP-UHFFFAOYSA-N 261.026 0.540 0 40 CCAB CCOC(=O)c1nnn2c3ccccc3c(=O)n(C)c12 159234 KWIXXZHCRSDFBE-UHFFFAOYSA-N 272.264 0.758 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 5251561 LCCAFMJQVBTQFW-UHFFFAOYSA-N 292.383 0.759 0 40 CCAB C[C@H](C(=O)N1CCn2cnnc2C1)n1nnc2ccccc21 19079537 GMFVIGRTPYPWML-SNVBAGLBSA-N 297.322 0.626 0 40 CCAB C[C@H]1C[C@H]1C(=O)NCc1cc(=O)[nH]c(N2CCCC2)n1 19495914 AUVJBZKAHXGSMJ-GXSJLCMTSA-N 276.340 0.642 0 40 CCAB CCOC(=O)CCC(=O)N[C@H]1CCn2nccc2C1 390829503 FBYLOXCDYWAFMW-JTQLQIEISA-N 265.313 0.657 0 40 CCAB c1cc2c(=N[C@H]3CCN(C4CCOCC4)C3)[nH]ccn2n1 1889077170 ODPKGDZQDKKMJT-LBPRGKRZSA-N 287.367 0.816 0 40 CCAB CCOCC(=O)Nc1nn(C)c2c1[C@@H](C)CC(=O)N2 38519429 WLVJJZXNBSXBTA-ZETCQYMHSA-N 266.301 0.841 0 40 CCAB CN1C(=O)CO[C@H]2CCN(C3CCOCC3)CC[C@@H]21 2037849756 FCIUZTHUXQKGRL-STQMWFEESA-N 268.357 0.487 0 40 CCAB Cc1ccc(C(=O)N2CC(N3C(=O)COC3=O)C2)cc1F 252498176 QWBFVJGIGSKFHM-UHFFFAOYSA-N 292.266 0.937 0 40 CCAB COc1cc(C(=O)N2CC3(CCN(C)C3)C2)on1 1565549484 XVVUMNWQLVSSGF-UHFFFAOYSA-N 251.286 0.461 0 40 CCAB O=C1c2ccc(F)cc2C(=O)N1N1CCOCC1 79860 ZRVJVOOZDZKMSE-UHFFFAOYSA-N 250.229 0.669 0 40 CCAB CN(C)C(=O)[C@H]1CCC2(CCN(C(=O)CCF)CC2)O1 2055732386 GEYAHEKGBIHHOJ-LLVKDONJSA-N 286.347 0.974 0 40 CCAB O=C1CC(CC(=O)[C@@H]2CCCCC2=O)CC(=O)N1 24983055 UTWJPBYXJXWANT-SECBINFHSA-N 251.282 0.758 0 40 CCAB CCCCS(=O)(=O)NCCn1ccn2nccc12 206745711 NABXTKLREVGSBB-UHFFFAOYSA-N 270.358 0.855 0 40 CCAB Cn1cc(C(=O)NCc2cccnc2)c2n[nH]c(=O)c-2c1 36705862 NAPJBKASUWZQLA-UHFFFAOYSA-N 283.291 0.538 0 40 CCAB O[C@@H]1CCCN(Cc2nnnn2-c2ccccc2)C1 40466095 CKZDUVNLTCYTDM-GFCCVEGCSA-N 259.313 0.619 0 40 CCAB CCOC(=O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O 1669528 FTUBCKXXBPWGGY-UHFFFAOYSA-N 274.276 0.631 0 40 CCAB CC1(N)COP(=O)(NCCCN2CCOCC2)OC1 1702938 PGLOHAVDBOAFJM-UHFFFAOYSA-N 293.304 0.171 0 40 CCAB Cc1nnc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)s1 2486394 NQNCLYCHYSUUSL-YWIQKCBGSA-N 281.293 0.439 0 40 CCAB CC[C@@H]1CN(CC(=O)Nc2cc(C)nn2C)CCO1 40501359 FALVPLIXEOUNSL-LLVKDONJSA-N 266.345 0.778 0 40 CCAB CCOCCOC(=O)COCC(=O)OCCOCC 4995541 ODBYNMSWLXOLCO-UHFFFAOYSA-N 278.301 0.162 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1 20943186 SVAOGRKULCNGND-GFCCVEGCSA-N 280.299 0.689 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccc(C)c(F)c1 9982462 KDDQSANOQUEYDT-SECBINFHSA-N 268.288 0.960 0 40 CCAB CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCOC1 41937220 KWXCHHJMGYMECJ-JTQLQIEISA-N 283.349 0.856 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)N[C@H](C)C(N)=O)c1C 53761037 GXXQNVQVOZBVFZ-SSDOTTSWSA-N 267.285 0.022 0 40 CCAB Cc1cc(C(=O)NCC(C)(C)N2CCOCC2)[nH]n1 54044174 GEFKLMBQOMVUQG-UHFFFAOYSA-N 266.345 0.559 0 40 CCAB CNC(=O)NC(=O)CN1CCN(Cc2ccccc2)CC1 23249230 PUPUXJZFHBDCKX-UHFFFAOYSA-N 290.367 0.260 0 40 CCAB O=C(NCc1ccncc1)c1[nH]nc2c1CNCC2 42784046 MDXHLDUXDCACNS-UHFFFAOYSA-N 257.297 0.380 0 40 CCAB CNC(=O)CNC(=O)c1ccc2c(c1)CCN2C(C)=O 25266608 UANHUMXXTATZSQ-UHFFFAOYSA-N 275.308 0.071 0 40 CCAB C[C@@H](O)CNC(=O)NCc1ccc(-n2cncn2)cc1 57464725 CFWXRJLECFBMCX-SNVBAGLBSA-N 275.312 0.447 0 40 CCAB CCOC(=O)NCCC(=O)NCc1ccccn1 47932346 LYBLRXPDPYDMEA-UHFFFAOYSA-N 251.286 0.834 0 40 CCAB COC(=O)Cn1ncc2ccc(OC)c(OC)c2c1=O 36047718 IRRFQOVGKSDKNE-UHFFFAOYSA-N 278.264 0.587 0 40 CCAB biogenic CSCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O 44973178 CMLWSROTYAXTGG-UHFFFAOYSA-N 285.369 0.331 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NC1(c2ccccc2)CCC1 58380313 OCZKGWUSNKWVQS-UHFFFAOYSA-N 299.330 0.732 0 40 CCAB C[C@H](NC(=O)[C@H](C)N1CCNC(=O)C1)c1ccc(F)cc1 12816235 VWHAICXAFXRJGN-QWRGUYRKSA-N 293.342 0.823 0 40 CCAB CCN(C(=O)CN[C@H](C)Cn1cccn1)C1CC1 49292908 PMPGZUDIMDAZOD-LLVKDONJSA-N 250.346 0.872 0 40 CCAB Cc1cc(=O)[nH]c(SCCS(=O)(=O)O)n1 4024330 RNWBFGRQWDILEQ-UHFFFAOYSA-N 250.301 0.058 0 40 CCAB Cc1nonc1C(=O)N1CCN(c2nccs2)CC1 89556395 YEPQTUOLRSPGGN-UHFFFAOYSA-N 279.325 0.797 0 40 CCAB CCCC1(O)CN(C(=O)c2c(C)c(C)n[nH]c2=O)C1 89654146 CSIBVLNTUQFIBL-UHFFFAOYSA-N 265.313 0.374 0 40 CCAB O=C1CC[C@H](Nc2cnc3ccccc3n2)C(=O)N1 90017895 JMQYJDHWEYMDTP-JTQLQIEISA-N 256.265 0.847 0 40 CCAB Cn1cnc(-c2cccc(NC(=O)[C@H]3CNC(=O)C3)c2)n1 96008896 YWIQYTHMBAZESN-SNVBAGLBSA-N 285.307 0.557 0 40 CCAB CCOc1ccc(-n2nnc(C(=O)NC)c2N)cc1 9547746 BUWQFNKNUCEGHD-UHFFFAOYSA-N 261.285 0.608 0 40 CCAB O=C1OCc2cc(N3C[C@@H](C(=O)O)CC3=O)ccc21 96343782 QVLHCANDTYUPMP-ZETCQYMHSA-N 261.233 0.795 0 40 CCAB O=C(NCc1ccncc1)N1CCC2(C1)OCCO2 71920320 WPGMJSSQGGRHDL-UHFFFAOYSA-N 263.297 0.740 0 40 CCAB CN1CCO[C@@H](CNCc2nc(-c3ccco3)no2)C1 72267961 UUWGXQQXKREMDE-JTQLQIEISA-N 278.312 0.750 0 40 CCAB O=C(NC1CCOCC1)c1cc2c([nH]c1=O)CCC2 84338779 RKRAXTSAUHUANL-UHFFFAOYSA-N 262.309 0.772 0 40 CCAB CC(C)(C)OC(=O)NCC1(C(N)=O)CCOCC1 78574378 GQVNRHPGXNCYJJ-UHFFFAOYSA-N 258.318 0.793 0 40 CCAB CCCc1nnc(N2CCS(=O)(=O)CC2)s1 95418458 VINUUGKJLMQFFV-UHFFFAOYSA-N 261.372 0.725 0 40 CCAB O=C1CN(C(=O)CN2CCC[C@@H]2C2CCCC2)CCN1 79216397 JTEPJSMVZCSPDK-CYBMUJFWSA-N 279.384 0.599 0 40 CCAB CCc1cnc(CCNC(=O)N[C@H](C)CO)s1 74841480 UOQQRJYDIROEQN-MRVPVSSYSA-N 257.359 0.928 0 40 CCAB CN1CCCN(C(=O)NCCn2ccnc2)CC1 65437113 KTPFVQZKBCCBAJ-UHFFFAOYSA-N 251.334 0.230 0 40 CCAB OCCc1cc([C@H]2CN(c3ncccn3)CCO2)n[nH]1 72380869 DXVCQTAVEZIOQK-GFCCVEGCSA-N 275.312 0.312 0 40 CCAB Cc1cn[nH]c1[C@@]1(C)CCCN(C(=O)C2CNC2)C1 72388720 VJRNZLWIDKNZRT-AWEZNQCLSA-N 262.357 0.818 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)c1cccc2c1OCO2 79046962 XHWICDYQPOYQKP-SECBINFHSA-N 262.265 0.505 0 40 CCAB CC(C)[C@@H](NC(=O)[C@H]1CCCN1)P(=O)(O)O 31961043 HUHDULZLKAWOOG-APPZFPTMSA-N 250.235 0.014 0 40 CCAB OCCc1cc([C@H]2CCN(c3ncccn3)C2)n[nH]1 72380850 PXTYNFCFZNUDDM-JTQLQIEISA-N 259.313 0.728 0 40 CCAB O=C1OC[C@]2(CO)S[C@H](c3ccccc3)N[C@H]12 31719476 BFOKIVXRLAGCCU-FOGDFJRCSA-N 251.307 0.678 0 40 CCAB Cc1ccc(CC(=O)N2CCO[C@](C)(C(N)=O)C2)s1 72379644 FVFSCAHSTIWJRG-ZDUSSCGKSA-N 282.365 0.702 0 40 CCAB COc1ccc(C2=NN(CC(=O)O)C(=O)[C@H]3C[C@@H]23)cc1 217834982 ONCAUCMSFLMWEJ-MNOVXSKESA-N 274.276 0.962 0 40 CCAB COCCNC(=O)C1CN(C(=O)c2ccc(F)c(F)c2)C1 62022625 BSIGUABTOGPZHI-UHFFFAOYSA-N 298.289 0.799 0 40 CCAB Cc1cccc(NC(=O)c2c[nH]c(=O)n(C)c2=O)n1 75172471 WFQLPIFMFUCSQJ-UHFFFAOYSA-N 260.253 0.029 0 40 CCAB C[C@H](NC(=O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O)[C@@H]1CCCO1 225708277 UJGOJRKBMOWWKF-UQPICLANSA-N 281.308 0.324 0 40 CCAB CC(C)CN1C[C@H]2C[C@@H](O)CN2C2(CN(C)C2)C1 514289209 JOPOUFAPIBMEEG-CHWSQXEVSA-N 253.390 0.077 0 40 CCAB biogenic,in-vitro COCCN1CCN(C(=O)c2ncn(C(C)(C)C)n2)CC1 330908976 DKBMZZNRVKSIEV-UHFFFAOYSA-N 295.387 0.437 0 40 CCAB CC(C)C(=O)N1CCNC[C@@]2(CCCC(=O)N2)C1 96238350 WPZKSGHGAGINQR-ZDUSSCGKSA-N 253.346 0.113 0 40 CCAB COC(=O)C[C@@H](O)C1CN(C(=O)OC(C)(C)C)C1 95076222 RMEWSSZNDWQGOU-SECBINFHSA-N 259.302 0.777 0 40 CCAB CC(C)(C)OC(=O)N1CCOC[C@H]1c1nnn[nH]1 95139642 QQLMQFGGRRFIIA-ZETCQYMHSA-N 255.278 0.508 0 40 CCAB CN1CCOCC12CCN(C(=O)c1cn(C)cn1)CC2 96074591 YMLNDTBHYIHSFR-UHFFFAOYSA-N 278.356 0.357 0 40 CCAB COC(=O)c1nnn(C[C@H](O)c2ccccc2)c1CO 98211136 FEEMHYRXACHLPL-NSHDSACASA-N 277.280 0.291 0 40 CCAB O=C(NCc1ccc(-c2ccn[nH]2)cc1)[C@H]1C[C@H](O)CN1 40768805 LDUHENXRCVQLOU-GXTWGEPZSA-N 286.335 0.416 0 40 CCAB Cc1cn[nH]c1[C@H]1CCN(C(=O)CN2CCCC2=O)C1 257267974 MJTAAEOLEIXQBV-NSHDSACASA-N 276.340 0.656 0 40 CCAB NC(=O)CN1CCC[C@@](O)(COc2ccc(F)cc2)C1 257320141 VVNUCHHKKSMDGZ-AWEZNQCLSA-N 282.315 0.517 0 40 CCAB O=C1CNC(=O)N1CC(=O)N1CCCC[C@@H]1c1ccn[nH]1 257232079 GJIJZBDGFIADPJ-SNVBAGLBSA-N 291.311 0.015 0 40 CCAB CNc1cc(C)nc([C@H]2CN(CC(=O)O)CCO2)c1 257293981 QRYNZMCMDHSWCC-GFCCVEGCSA-N 265.313 0.890 0 40 CCAB CN1CCC(C(=O)N2CCOC[C@@H]2c2ccn[nH]2)CC1 257248605 JEKGCIIRPYPBKX-CYBMUJFWSA-N 278.356 0.651 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)Cc2nonc2C)[C@H]1O 257230817 GEBLBKZYLUHWEL-IRUJWGPZSA-N 283.328 0.355 0 40 CCAB Cc1nc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)sc1C 575421122 IFBDJVXPRTYPGR-JGVFFNPUSA-N 287.366 0.455 0 40 CCAB CN(C)C(=O)[C@@H]1CC[C@H](C(=O)N2CCC2(C)C)O1 857787173 LUTIJSKDOXMHNK-VHSXEESVSA-N 254.330 0.633 0 40 CCAB CC[C@@H]1CCCCN1CCNS(=O)(=O)CCOC 71904736 XSWONDGBLFRQBF-GFCCVEGCSA-N 278.418 0.817 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)[C@H]2CCCCO2)CCO1 91293304 FISXSSPMKLZEFM-NXEZZACHSA-N 257.286 0.258 0 40 CCAB CS(=O)(=O)NCCCN1CCc2ccccc21 13648746 RHVYXZXRACGEMK-UHFFFAOYSA-N 254.355 0.988 0 40 CCAB COC(=O)[C@H]1[C@@H](O)CCCN1C(=O)OC(C)(C)C 205399803 DSCVRGCAXJUTEM-DTWKUNHWSA-N 259.302 0.920 0 40 CCAB CCOc1nn(CC)cc1C(=O)N1CCC(C(N)=O)CC1 9070579 XMHGPGRMWJUCHX-UHFFFAOYSA-N 294.355 0.639 0 40 CCAB Cn1cc(CN2C[C@H]3CC[C@@H](N=c4cncc[nH]4)[C@H]3C2)cn1 643913508 AAUHGYKPKQFLEA-QLFBSQMISA-N 298.394 0.955 0 40 CCAB CNC(=O)/C=C/CNC(=O)c1cc(O)nc2ccccc12 585150695 RMWFKBFGUFMCSS-QPJJXVBHSA-N 285.303 0.972 0 40 CCAB CCCCS(=O)(=O)NCCNc1ccc(C)nn1 36705729 ZLITVRVULYQRCD-UHFFFAOYSA-N 272.374 0.916 0 40 CCAB NC(=O)C1CCN(c2cn[nH]c(=O)c2Cl)CC1 36784678 QXDQHNNDGWJUCD-UHFFFAOYSA-N 256.693 0.125 0 40 CCAB O=C1CNC(=O)N1C1CN(c2ncnc3ccsc23)C1 1776008722 NSXFDBRUQHEHLG-UHFFFAOYSA-N 289.320 0.432 0 40 CCAB COc1ccc(NC(=O)CN2CCOCC2)c(N)c1 20129967 JQKFMPYKIOHWJT-UHFFFAOYSA-N 265.313 0.548 0 40 CCAB COCCC(=O)N1CCO[C@]2(CCCCN(C)C2=O)C1 2037984070 OYTZNCDUJRWUHC-CQSZACIVSA-N 284.356 0.263 0 40 CCAB CC1(CN=c2[nH]ccnc2C2CCNCC2)COC1 2037649470 LTJUJEMGNDKUAO-UHFFFAOYSA-N 262.357 0.814 0 40 CCAB C[C@H]1CN(c2ncnc3c2nc(O)n3C)C[C@H](C)O1 2086934959 JHOLUGUZLUJSSO-YUMQZZPRSA-N 263.301 0.683 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@H]2CCCO2)no1 10325878 SGVCKXPOTUMIKK-MRVPVSSYSA-N 253.258 0.217 0 40 CCAB COC[C@](C)(CNC(=O)C(C)(C)OC(C)=O)OC 575611659 HORKVFOLFRAAFB-LBPRGKRZSA-N 261.318 0.496 0 40 CCAB O=C(NCc1ccc(F)cc1)C(=O)NCC1(CO)CC1 49030071 NHHUHWXBTLWFEI-UHFFFAOYSA-N 280.299 0.331 0 40 CCAB O=C(NCc1cn(-c2cccnc2)nn1)[C@H]1CCCO1 575414541 WEOIFTXXKNIILP-GFCCVEGCSA-N 273.296 0.458 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(c3cccnc3)C[C@@]23C=C[C@H]1O3 100018592 OBRIIHPXQLEJSC-DEKYYXRVSA-N 272.260 0.453 0 40 CCAB CC[C@H](OC[C@@H](O)CN(CCO)CCO)c1ccccc1 2694623 PPWHLKIGYGRXGC-HOTGVXAUSA-N 297.395 0.802 0 40 CCAB Cc1ccc(CN(C)C(=O)NCCNS(C)(=O)=O)cc1 40501158 UWARNQRDPCIDHG-UHFFFAOYSA-N 299.396 0.686 0 40 CCAB CC(C)(C)NC(=O)c1cnc2n(c1=O)CCS2 4088999 SQTOPMWIUJCDTO-UHFFFAOYSA-N 253.327 0.877 0 40 CCAB CCNC(=O)CNS(=O)(=O)c1ccc(OC)cc1 6954056 MFWZAQRAVYJEOS-UHFFFAOYSA-N 272.326 0.110 0 40 CCAB NC(=O)COc1ccc([C@H]2CC(=O)Nc3n[nH]cc32)cc1 20738457 JIOLJQXYHUALLS-SNVBAGLBSA-N 286.291 0.748 0 40 CCAB CC(C)N(C(=O)CN1C(=O)C[C@H](N(C)C)C1=O)C(C)C 101444698 KMSWBTRQGTUMIW-NSHDSACASA-N 283.372 0.321 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)no1 101728851 CEIQOLGPFJFTCR-NXEZZACHSA-N 289.291 0.873 0 40 CCAB CC(C)NC(=O)[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2 107263362 SBEQTWJGTYBOCC-QJPTWQEYSA-N 294.330 0.734 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc(CN)cc2)CC1 11849272 IURCGXIROVPWGE-UHFFFAOYSA-N 269.370 0.081 0 40 CCAB COCCOCC(=O)N1CCO[C@@H]2CCCC[C@@H]21 46487000 BHLKQYSUFCZYCA-NWDGAFQWSA-N 257.330 0.819 0 40 CCAB COCCN1CCN(c2ccc(CN(C)C)cn2)CC1 69872379 LRCCPFRTQFWPJO-UHFFFAOYSA-N 278.400 0.912 0 40 CCAB O=C([C@H]1CCOC1)N1CC[C@H]2[C@H]1CCN2c1nncs1 107768668 PLIAVCAMSZKMHY-AXFHLTTASA-N 294.380 0.754 0 40 CCAB O=C(CCn1cccn1)NCc1nnc2n1CCCCC2 42483164 JWKGQMPDAJUMGJ-UHFFFAOYSA-N 288.355 0.908 0 40 CCAB CN(CC(N)=O)C(=O)COc1ccc(F)cc1Cl 46979817 MJTWSYNOLUDIIB-UHFFFAOYSA-N 274.679 0.802 0 40 CCAB C[C@H](Sc1nnc(C2CC2)n1C)C(=O)NC(N)=O 9544374 YWZMNMHMMCHFHT-YFKPBYRVSA-N 269.330 0.368 0 40 CCAB CNC(=O)C1CCN(CC(=O)N2CCCC[C@@H]2C)CC1 12333953 KIVDFILOCICIPR-LBPRGKRZSA-N 281.400 0.845 0 40 CCAB CN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 37487348 SCMJJDMOJDNXAP-NEPJUHHUSA-N 255.339 0.276 0 40 CCAB CON(C)C(=O)CCNC(=O)Cc1ccccc1 25714999 UNGZJTGCKVAOFP-UHFFFAOYSA-N 250.298 0.755 0 40 CCAB C[C@H](CC(=O)Nc1nc[nH]n1)NC(=O)c1ccccc1 26259336 FKIXUTJCGWMZGZ-SECBINFHSA-N 273.296 0.952 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCCc2c[nH]c3ccccc23)C1 57159930 UFAAYWBOLAACQX-ZIAGYGMSSA-N 294.376 0.458 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1cccc(Cl)c1 10278921 HBGXFILSYCUEPO-UHFFFAOYSA-N 276.745 0.707 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)C1 58247999 MZPJJXOXPYVMSQ-QWRGUYRKSA-N 289.401 0.160 0 40 CCAB CN(C)Cc1ccccc1CNC(=O)[C@H]1COCCO1 47953847 SWAAUNOCFBTSBC-CQSZACIVSA-N 278.352 0.780 0 40 CCAB CCn1cnnc1CNc1ncnc2c1cnn2C 48560671 BHWWCQACBRIMAG-UHFFFAOYSA-N 258.289 0.587 0 40 CCAB Cc1ccc(-c2nnn(CCC(=O)NC(N)=O)n2)cc1 49422686 JLAIAUSNKSGMQS-UHFFFAOYSA-N 274.284 0.234 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)Nc2ccn(C)n2)C1 49853324 UCESEOULHAPLLF-SNVBAGLBSA-N 250.302 0.617 0 40 CCAB CCNC(=O)[C@H](c1ccccc1)N1CCS(=O)(=O)CC1 65537281 IDEQGTSFGLABGL-ZDUSSCGKSA-N 296.392 0.594 0 40 CCAB CN(C)S(=O)(=O)c1ccc(N2CCCC2=O)c(N)c1 4663443 JAJYWNDRZXFTTN-UHFFFAOYSA-N 283.353 0.646 0 40 CCAB Cc1cc2n(n1)C[C@@H](CNC[C@@H](O)CN1CCCC1)CN2 69327530 VLOVPPYMCJRVGY-UONOGXRCSA-N 293.415 0.280 0 40 CCAB O=C(O)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)O 5633860 OHGJJBNQGVQVGP-QMMMGPOBSA-N 255.201 0.483 0 40 CCAB C[C@@H]1CCCN(C(=O)COC(=O)c2ccc[nH]c2=O)C1 8579340 ZEADELJNDAXDOF-SNVBAGLBSA-N 278.308 0.790 0 40 CCAB NC(=O)[C@H]1COCCN1Cc1nc(C2CCCC2)no1 92228358 RBCSTQNUHNXBQF-SNVBAGLBSA-N 280.328 0.413 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)[C@H](C)CC)CC1 71881969 KQEMERHMXANZJW-CHWSQXEVSA-N 272.389 0.574 0 40 CCAB O=C(N1C[C@]2(F)CNC(=O)[C@]2(F)C1)C1(F)CCC1 306129424 ICOAPRSHGJICFG-GHMZBOCLSA-N 262.231 0.267 0 40 CCAB O=C(N[C@@H](CO)[C@@H](O)c1ccccc1)C(F)(F)F 60235426 LPJNCQSUGYGKMQ-IUCAKERBSA-N 263.215 0.759 0 40 CCAB Cc1ncn(C[C@H](O)CN2CCC(C)CC2)c(=O)c1C 97082223 RPLBBVHAYRDQBI-CQSZACIVSA-N 279.384 0.953 0 40 CCAB COC(=O)[C@H](C)CS(=O)(=O)NCc1nc(C)cs1 72314038 NKKIGYUKGQWZSV-SSDOTTSWSA-N 292.382 0.680 0 40 CCAB CN1CCOC[C@H]1C(=O)NCCCNc1ccccc1 95456885 WBOWDUHPPBCQJO-AWEZNQCLSA-N 277.368 0.935 0 40 CCAB CN(C)S(=O)(=O)c1ccc2nnc(S)n2c1 95944730 BDJIQJSPAIBLKU-UHFFFAOYSA-N 258.328 0.268 0 40 CCAB O=C(OC[C@@H]1CO1)[C@H]1CC=CC[C@H]1C(=O)OC[C@H]1CO1 31320161 KTPIWUHKYIJBCR-BKUVIOGVSA-N 282.292 0.453 0 40 CCAB COC(=O)c1cnc2nc(-c3ccncc3)nn2c1N 38701084 ODODQIQTLXVNTO-UHFFFAOYSA-N 270.252 0.555 0 40 CCAB CC1(C)OCC2(CO1)CN(C(=O)c1ccc(=O)[nH]c1)C2 70971251 MMQIRXKWFLLIOE-UHFFFAOYSA-N 278.308 0.600 0 40 CCAB CNc1cc([C@H]2CCN2S(C)(=O)=O)nc(C)n1 72387466 LZNIIXGHMLZJEY-SECBINFHSA-N 256.331 0.533 0 40 CCAB Cn1c(CN2CCO[C@](C)(C(N)=O)C2)nc2ccccc21 72379537 YETOEHPZPIBYES-HNNXBMFYSA-N 288.351 0.650 0 40 CCAB COC(=O)[C@H]1CS[C@@H](C(F)(F)F)CC(=O)N1 225806293 QLXVWELDXDGHRC-RFZPGFLSSA-N 257.233 0.712 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1ccccn1 44934708 OROJBDRZDKZLQU-NSHDSACASA-N 297.380 0.626 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2ccco2)CC1 46448229 ONVJVQLLJHQHSP-UHFFFAOYSA-N 265.313 0.220 0 40 CCAB CNS(=O)(=O)CCNC(=O)[C@H](C)c1ccccc1 225494083 QNCFDCNVZJHASO-SNVBAGLBSA-N 270.354 0.456 0 40 CCAB COC(=O)C1=Cc2sc(=O)[nH]c2S[C@H]1C(=O)OC 96318863 LNDNWGLKDSSFRO-ZCFIWIBFSA-N 287.318 0.640 0 40 CCAB COC[C@H](O)CN(C)C[C@H](O)c1ccc(F)cc1F 96424666 SAFQJGCMSSDLMR-MFKMUULPSA-N 275.295 0.937 0 40 CCAB CS(=O)(=O)N1CC[C@]2(c3ccccc3)CCNC[C@H]12 96251886 QVSSKRKGXGIPSJ-KBPBESRZSA-N 280.393 0.952 0 40 CCAB CCC[C@@]1(CO)CCCN1C(=O)c1ccc(O)nn1 331304089 UEPCDXZVPYTYIZ-ZDUSSCGKSA-N 265.313 0.949 0 40 CCAB O=S(=O)(C1CC1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96054024 OLDSUYVJUCBMPX-PHIMTYICSA-N 294.380 0.337 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)[C@@H]1COCCO1)C2 97198626 FCHFDUQKELNNGO-MNOVXSKESA-N 265.313 0.038 0 40 CCAB COC[C@]1(CN)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 242687952 VAVRQHQMYBAXIR-YNEHKIRRSA-N 287.356 0.928 0 40 CCAB COC[C@@H]1CCOC12CN(C(=O)C1CCOCC1)C2 247843031 LLYLIMZSAQSJPC-LBPRGKRZSA-N 269.341 0.677 0 40 CCAB Cc1nc(C)c(CC(=O)N2CC[C@@](O)(CN(C)C)C2)s1 257248474 JDUUAPQDSCVXQH-CQSZACIVSA-N 297.424 0.827 0 40 CCAB Cn1c(CN2C[C@@H]3NC(=O)CO[C@H]3C2)nc2ccccc21 257285329 PGQNRRHOEDKFIK-AAEUAGOBSA-N 286.335 0.273 0 40 CCAB Cc1cc(C[C@H]2CC[C@@H]3CN(C(=O)CO)C[C@@H]32)ncn1 257202202 AKWGMGIUIMETOS-YRGRVCCFSA-N 275.352 0.804 0 40 CCAB CC(=O)N1CCC[C@]1(C(=O)N1CCCC1)c1cnccn1 257315336 VAWFKEDQSWHAES-OAHLLOKOSA-N 288.351 0.937 0 40 CCAB CN(C)[C@@H]1CN(C(=O)CCc2cc(Cl)no2)C[C@H]1O 257284250 PBWZLELEWQBGTE-NXEZZACHSA-N 287.747 0.394 0 40 CCAB CN1CCN(C(=O)C(C)(C)n2cccn2)CCC1=O 619063048 OCXCKUFGOUCEOR-UHFFFAOYSA-N 264.329 0.309 0 40 CCAB C[C@H](CNC(=O)c1cnc(C(=O)O)cn1)Cn1ccnc1 649459706 WNCCPQVXKPTPGD-SECBINFHSA-N 289.295 0.437 0 40 CCAB CO[C@@H]1[C@@H](C)[C@H](NCCS(=O)(=O)N(C)C)C12CCC2 575222704 PGFUWLDRHORZER-SDDRHHMPSA-N 290.429 0.671 0 40 CCAB CO[C@H]1CN(Cc2[nH]cnc2C)C[C@@H]1CC(=O)N(C)C 585275725 ISOLPLNKLNFMAY-AAEUAGOBSA-N 280.372 0.643 0 40 CCAB C[C@H]1CN2C[C@H](O)C[C@H]2CN1CC1(O)CCCCC1 585283364 NRRJPMLIVWQSMU-MELADBBJSA-N 268.401 0.821 0 40 CCAB Cc1cccc(C(=O)N2Cc3ccnn3CC[C@@H]2CO)n1 585096960 GAANHHJLLMXXDW-CYBMUJFWSA-N 286.335 0.994 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(N)=O)c1 41326668 YVFZTOJDNLTPEH-UHFFFAOYSA-N 256.327 0.409 0 40 CCAB NC[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1 50246417 IVQOQUKEGSHIDZ-VIFPVBQESA-N 258.318 0.795 0 40 CCAB O=S(=O)(NC1CCN(C[C@H]2CCCO2)CC1)C1CC1 742296829 RVRSAPCHFLLUEN-GFCCVEGCSA-N 288.413 0.712 0 40 CCAB CCOC(=O)C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1 1889133944 HNGQWCCEEQPDFG-SECBINFHSA-N 286.328 0.675 0 40 CCAB COCCCNc1ccc(S(N)(=O)=O)cc1C(=O)O 13276958 JLCYOWXVYBAQKK-UHFFFAOYSA-N 288.325 0.481 0 40 CCAB Cn1c(=O)c2ccc([C@@H]3CCCCN3)nc2n(C)c1=O 19695575 FHYAWLYQJWHDBG-JTQLQIEISA-N 274.324 0.447 0 40 CCAB N[C@@H](CSCC(=O)NC1CCCCC1)C(=O)O 19817562 ZDFFRWYABMCHBK-VIFPVBQESA-N 260.359 0.580 0 40 CCAB O=C(/C=C/c1ccccc1Cl)NC[C@H](O)CO 1601527 NCXSZZDMNXWCGL-PORFMDCZSA-N 255.701 0.823 0 40 CCAB COc1ccc([C@@H](N)CC(=O)N2CCOCC2)cc1O 19927135 AYQQYZIEEBIUPD-NSHDSACASA-N 280.324 0.650 0 40 CCAB COCCNC(=O)CN1CCn2cccc2[C@@H]1C 32489282 JTQPAWNEUZVXDX-NSHDSACASA-N 251.330 0.627 0 40 CCAB COc1ccc(S(N)(=O)=O)cc1NC(=O)C(C)C 40217510 GNVHNXRYNOZNMD-UHFFFAOYSA-N 272.326 0.937 0 40 CCAB Cn1c(=O)n(CN2CCC(C(N)=O)CC2)c2ccccc21 40485980 NUINYJSDIBASMP-UHFFFAOYSA-N 288.351 0.495 0 40 CCAB CC[C@@H](C)NC(=O)c1ccc(=O)n(CCOC)n1 40467758 YERWGQAFSLKFBH-SECBINFHSA-N 253.302 0.418 0 40 CCAB COc1ccc2c(c1)CN(CC(=O)N1CCOCC1)CC2 60042559 SIBMRJKHNBBYRS-UHFFFAOYSA-N 290.363 0.912 0 40 CCAB COc1ccc(C(=O)NCCC(=O)O)cc1OC 11891681 NNSCJPXPZLCMOL-UHFFFAOYSA-N 253.254 0.908 0 40 CCAB biogenic C[C@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)c1ccncc1 52606605 ODYPSZMHMGVUQI-JQWIXIFHSA-N 297.380 0.683 0 40 CCAB CCCC[C@H]1C(=O)NCCN1C(=O)C1=NN(C)C(=O)CC1 75106122 KTRMRJIXSXZBSU-NSHDSACASA-N 294.355 0.112 0 40 CCAB Cc1cc(C)n(-c2ncc3c(n2)N(C)CCOC3=O)n1 531193 ARSYWHOAGVQBAN-UHFFFAOYSA-N 273.296 0.886 0 40 CCAB CC(C)[C@H](CNC(=O)C1=NN(C)C(=O)CC1)N(C)C 42031262 SVERUOFGBMRPTF-NSHDSACASA-N 268.361 0.297 0 40 CCAB CC(C)NC(=O)NCCCn1nc2n(c1=O)CCCC2 42839186 FUSUQVIAJGYBJJ-UHFFFAOYSA-N 281.360 0.479 0 40 CCAB Cc1cc(NC2CCN(S(C)(=O)=O)CC2)nc(C)n1 43534130 CDNZSDQYJIXSHL-UHFFFAOYSA-N 284.385 0.929 0 40 CCAB O=C(Nc1cccc(N2CCNC2=O)c1)[C@@H]1CNCCO1 43708740 XAVYLMNEKXYTQY-LBPRGKRZSA-N 290.323 0.143 0 40 CCAB NC1=C([n+]2ccccc2)c2nc3ccccc3c(=O)n2C1 3295168 KYPJHHXMRZCDDE-UHFFFAOYSA-O 277.307 0.873 0 40 CCAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C)O2)nn1 409288925 CUWVRQOIZUEFEY-VTEVMWQTSA-N 287.275 0.318 0 40 CCAB C[C@H](C(N)=O)S(=O)(=O)Cc1nc(-c2ccccc2)no1 36391669 LSPOBBLATCIULN-MRVPVSSYSA-N 295.320 0.525 0 40 CCAB CNC(=O)[C@H](C)OC(=O)c1c(C)cc(=O)oc1C 48260670 ABCKEGYMAQFABM-QMMMGPOBSA-N 253.254 0.548 0 40 CCAB O=C1N=c2ccccc2=C1NNc1ccccc1C(=O)O 7735532 YMUMDONWCRRHAW-UHFFFAOYSA-N 281.271 0.270 0 40 CCAB Cc1cnc(C(=O)N2c3ccccc3C[C@H]2C(N)=O)cn1 64316500 NGAWPVVOLOIJDA-ZDUSSCGKSA-N 282.303 0.842 0 40 CCAB O=C(NCC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1 13727840 GDVJZQAZMFGLTR-LBPRGKRZSA-N 290.319 0.740 0 40 CCAB CCCN(CCO)CC(=O)N[C@H](C(=O)OC)[C@@H](C)CC 49856947 NTBXNJVQSDTMML-AAEUAGOBSA-N 288.388 0.395 0 40 CCAB COc1ccc(C(C)=O)cc1CN1C[C@H](O)C[C@@H]1C(N)=O 65624776 IEVRZAMQZFBENZ-CHWSQXEVSA-N 292.335 0.318 0 40 CCAB CCOC(=O)/C=C/C(=O)OCC(=O)NCc1ccccc1 5505401 IFRNCPCEYVINIK-CMDGGOBGSA-N 291.303 0.965 0 40 CCAB O=C(c1cccc[n+]1[O-])N1CCCC[C@H]1C1OCCO1 69296242 VENPXWZETWGEDJ-LBPRGKRZSA-N 278.308 0.688 0 40 CCAB CC(C)NC(=O)CN1C(=O)N[C@H](Cc2ccccc2)C1=O 8761889 YHVMLQGUTSQYTH-GFCCVEGCSA-N 289.335 0.674 0 40 CCAB C[C@@H](NC(=O)c1ccco1)C(=O)/N=c1/sccn1C 96545214 NHMDSZWKNHDQOL-AQUFRFDZSA-N 279.321 0.925 0 40 CCAB CC(C)OCC(=O)N1CC(=O)N[C@@H]2CCCC[C@H]21 79102574 KLDOGEWDJIGIQC-GHMZBOCLSA-N 254.330 0.681 0 40 CCAB C[C@@H](CO)CNC(=O)CN(C)C(=O)OC(C)(C)C 95418227 BFMLLJYVMPEJKI-SECBINFHSA-N 260.334 0.598 0 40 CCAB COC(=O)[C@H](OC(=O)c1cc(C(N)=O)cn1C)C1CC1 95456211 WIEIUXFBHHZUCD-SNVBAGLBSA-N 280.280 0.232 0 40 CCAB COCCN1[C@@H](C)CN(C(=O)CN(C)C2CC2)C[C@@H]1C 84705683 QGKOVLKXRFPHFN-STQMWFEESA-N 283.416 0.648 0 40 CCAB CN(C[C@H]1CCC[C@H]1O)C(=O)NCc1ccon1 95974507 QXDBMAQVFDSDSP-MWLCHTKSSA-N 253.302 0.977 0 40 CCAB O=S(=O)(CCc1ccccc1)N1CC[C@@H](O)C1 61706908 SSRHJWIRSNHYLA-GFCCVEGCSA-N 255.339 0.626 0 40 CCAB Cc1ccccc1N1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21 217412701 CDZUEGZSSWYEKI-GXSJLCMTSA-N 266.322 0.690 0 40 CCAB O=C(CN1C(=O)CC2(CCCC2)C1=O)Nc1nnc[nH]1 79486653 ZFFKBYABTNHDAG-UHFFFAOYSA-N 277.284 0.063 0 40 CCAB O=C(NCCOC[C@H]1CCCO1)[C@@H]1CCCNC1 155970482 SCYGLBDBWCWMQL-VXGBXAGGSA-N 256.346 0.298 0 40 CCAB CNC(=O)[C@H]1CCCN1C(=O)c1ccc(C(=O)O)nc1 42397833 PAHZWAXNTYAKON-SNVBAGLBSA-N 277.280 0.130 0 40 CCAB COC(=O)c1cnn(-c2ccc3c(c2)OCO3)c1N 75440324 FMWDSKHQJLMSHG-UHFFFAOYSA-N 261.237 0.970 0 40 CCAB COc1cccc(OC[C@@H]2CN(CCO)CCO2)c1 217491546 JILSCRZXONQFCV-AWEZNQCLSA-N 267.325 0.767 0 40 CCAB COc1ccc(N)cc1N1C[C@@H](C(=O)O)CC1=O 45953013 NGWNKRQQFNRJPF-ZETCQYMHSA-N 250.254 0.715 0 40 CCAB Cc1cc(C(=O)N2CCN(C)CC2)nc(N2CCCC2)n1 72239886 MITACLITGCXBRB-UHFFFAOYSA-N 289.383 0.773 0 40 CCAB COc1nccnc1O[C@H]1CCN(C(=O)c2ccno2)C1 225805752 HQECYESLBJBCTO-VIFPVBQESA-N 290.279 0.767 0 40 CCAB COC(=O)[C@H](CSCc1ccccn1)NC(C)=O 225446686 NXHXDDYRBIJCMU-NSHDSACASA-N 268.338 0.993 0 40 CCAB CC[C@@H](C)[C@@](C)(O)CN=c1[nH]cncc1C(=O)O 519539121 GPTROXCLHRXAEP-PELKAZGASA-N 253.302 0.806 0 40 CCAB CN(C)Cc1cn2c(n1)CN(C(=O)[C@@H]1CCCO1)CC2 96067953 BRNLVTAKZWQABA-LBPRGKRZSA-N 278.356 0.466 0 40 CCAB CCN1CCOC[C@@]2(CCCN(S(=O)(=O)CC)C2)C1 96049616 MPGSEDVDAVCFQP-ZDUSSCGKSA-N 290.429 0.770 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2c1ccccn1 96184491 SRYMEXQQEZSLLI-MNOVXSKESA-N 267.354 0.694 0 40 CCAB Cn1cc(N2C[C@H](C(=O)N3CCSCC3)CC2=O)cn1 96192240 DYJBZFMMBZFIQO-SNVBAGLBSA-N 294.380 0.348 0 40 CCAB CCS(=O)(=O)C[C@@]1(c2ccccc2)OC[C@H](CO)O1 96531770 VPAXKCPBZLDHCA-QWHCGFSZSA-N 286.349 0.682 0 40 CCAB Cc1nn(C)c(C)c1OCC(=O)NC[C@H](O)c1ccco1 96467394 WUPOZBQTIMBVLK-NSHDSACASA-N 293.323 0.859 0 40 CCAB O=C(c1ccco1)N1CCC[C@@]2(CNCCO2)C1 96226777 PYSHDDLJKCXFFH-CYBMUJFWSA-N 250.298 0.874 0 40 CCAB O=C1Nc2ccccc2[C@H]1[C@@H]1CCN(C(=O)CO)C1 96087199 SDXGQZKAKWNDQO-NOZJJQNGSA-N 260.293 0.563 0 40 CCAB Cn1cc(C[C@H]2[C@H](O)CCN2CC2CCOCC2)cn1 96061627 GHJXKXUILXAWGU-LSDHHAIUSA-N 279.384 0.824 0 40 CCAB Cc1ccc(N2CC[C@H]3C[C@H](C(=O)N(C)C)O[C@@H]3C2)nn1 96042698 WMMUKGIOVQHFAJ-YNEHKIRRSA-N 290.367 0.857 0 40 CCAB Cc1cnnn1C[C@@H]1CC[C@@H]2[C@@H]1OCCN2CCO 96250354 ONHNEPGXTGKDHL-YNEHKIRRSA-N 266.345 0.058 0 40 CCAB Cc1cc(C)n(CCCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n1 257261796 LIVWXJJWSQELNG-ZIAGYGMSSA-N 294.399 0.413 0 40 CCAB c1cnc(Nc2cncc([C@@H]3CNCCO3)n2)nc1 257218874 DERIOGHDMVZBIG-JTQLQIEISA-N 258.285 0.671 0 40 CCAB CN(C)S(=O)(=O)N(C)[C@@H]1CCCN(c2ccccn2)C1 257269417 MPWIQNFPGWSCFH-GFCCVEGCSA-N 298.412 0.789 0 40 CCAB CCCCNC(=O)[C@H](C)N1CCC[C@](O)(CN(C)C)C1 585141951 JPANHIVDIYRGPO-ZFWWWQNUSA-N 285.432 0.680 0 40 CCAB CNC(=O)[C@@H]1CCC[C@@H]1N=c1cc[nH]cc1C(=O)OC 585142470 XBUUZIACDMAVDT-KOLCDFICSA-N 277.324 0.617 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@H]3C[C@@H]3C)CC2)n1 48968281 QWCBUYYSXCWDPY-QWRGUYRKSA-N 276.340 0.790 0 40 CCAB NC(=O)[C@@H]1COCCN1C(=O)c1ccn(C2CCCC2)n1 91780348 QPKXECPADNARKE-LBPRGKRZSA-N 292.339 0.325 0 40 CCAB CN(C)C(=O)[C@H]1CNC[C@]12Cc1ccccc1C(=O)N2 19581202 VPEOYZWGNRGOJL-IUODEOHRSA-N 273.336 0.019 0 40 CCAB NC(=O)[C@H]1CN(C(=O)Cn2ccnc2)c2ccccc2O1 29594460 UZPWZAKZBYWXBY-GFCCVEGCSA-N 286.291 0.163 0 40 CCAB O=C(CN1CCN(CCCO)CC1)Nc1ccccc1 34240072 TYHNAJXHHVXGGV-UHFFFAOYSA-N 277.368 0.625 0 40 CCAB Cn1cccc1C(=O)N1CCC2(CCNC2=O)CC1 96046700 OQHFNPJWPBVBJA-UHFFFAOYSA-N 261.325 0.767 0 40 CCAB CC(=O)N1C[C@@H]2COC[C@H](C(=O)NC3CC3)[C@@H]2C1 2055771509 DGFUOFYOGIRNOZ-JLLWLGSASA-N 252.314 0.006 0 40 CCAB C[C@@H]1CN(S(=O)(=O)C2CC2)C[C@]12CCN(C)C2=O 2055713806 NGECXLSEUXQHBK-BXKDBHETSA-N 272.370 0.279 0 40 CCAB O=S(=O)(N[C@H]1CCCN(CC(F)F)C1)C1CC1 2086861285 BIJABHHNCNNEIJ-QMMMGPOBSA-N 268.329 0.798 0 40 CCAB CCCCN1C[C@H](C(=O)NC[C@H]2CCCO2)CC1=O 20582841 NEDZGIAPYGHQBS-VXGBXAGGSA-N 268.357 0.930 0 40 CCAB O=C(CN1CCC[C@H]1CO)NCc1ccccc1F 50114899 HJHRJKJWFQTQBT-LBPRGKRZSA-N 266.316 0.899 0 40 CCAB CC(=O)C[C@H](c1ccccc1)C1C(=O)NC(=O)NC1=O 360625 OAHIOAKIKWDFBC-SNVBAGLBSA-N 274.276 0.732 0 40 CCAB CCN1C(=O)C(=O)N(CC(=O)c2cc(C)[nH]c2C)C1=O 40488081 OQGGKICFHOPUIH-UHFFFAOYSA-N 277.280 0.625 0 40 CCAB O=C(CN1C(=O)COc2ccccc21)Nc1c[nH]ccc1=O 40513483 WUIRGKMNHFOGIF-UHFFFAOYSA-N 299.286 0.739 0 40 CCAB CCC1(C2CCC(OC)CC2)C(=O)NC(=O)NC1=O 3845062 ANZMORGMQJQNTC-UHFFFAOYSA-N 268.313 0.954 0 40 CCAB CCN(CC)S(=O)(=O)C1=CS(=O)(=O)CC1 6594084 CXISWVUBEXELLF-UHFFFAOYSA-N 253.345 0.318 0 40 CCAB NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 101746631 ZMZUIPUVUZWQNR-ACXUVZMJSA-N 253.298 0.346 0 40 CCAB CC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1 8848761 DGGCXWRHIUMWBO-UHFFFAOYSA-N 286.291 0.146 0 40 CCAB O=C1C[C@H]2CC[C@H](CN1)N2CC(=O)NCc1cccs1 100225073 SCMVKBZQTCWCAA-GHMZBOCLSA-N 293.392 0.717 0 40 CCAB C[C@@H]1CN(C(=O)CSc2nncs2)CCO1 32865361 MMQHQGOISKSDPM-SSDOTTSWSA-N 259.356 0.878 0 40 CCAB COC1=CC=C2Nc3nc(N)[nH]c(=O)c3S[C@H]2N1 9668014 DIWCYULTZUZEET-SECBINFHSA-N 265.298 0.171 0 40 CCAB Cc1c(C(=O)NC[C@H](C)N2C[C@H](C)O[C@H](C)C2)cnn1C 47638517 XPQFXRGCTMSEHT-SDDRHHMPSA-N 294.399 0.956 0 40 CCAB c1ccc(-n2nnnc2NCCCN2CCOCC2)cc1 23652994 YRYJYMUTSSWCJK-UHFFFAOYSA-N 288.355 0.797 0 40 CCAB CN(C(=O)c1n[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1 12548307 AKJNLGMMVHNFAD-SECBINFHSA-N 293.348 0.822 0 40 CCAB C[C@@H](C(=O)N(C)Cc1ccncc1)S(C)(=O)=O 47850974 LRCQVALOCDITPO-VIFPVBQESA-N 256.327 0.473 0 40 CCAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 3221618 PQRYZRJKXCNTKT-IMTBSYHQSA-N 293.728 0.452 0 40 CCAB in-vitro COC(=O)/C=C(\Nc1ccccc1OC)C(=O)NCCO 21946239 KRWJRQCLKQVLDK-LUAWRHEFSA-N 294.307 0.273 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1Cc1nnnn1C1CC1 58147716 GDNARIQNPMWQLW-ZDUSSCGKSA-N 298.350 0.420 0 40 CCAB Cn1ccc(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)n1 44907113 CWLLHJMYIWJYRX-SECBINFHSA-N 286.357 0.173 0 40 CCAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1ccco1 44911451 OLUBSPRZJGRCMK-OLZOCXBDSA-N 294.351 0.747 0 40 CCAB CN(C)CCCNC(=O)c1n[nH]c(=O)c2ccccc12 3362471 JINXMVZXIQMTDO-UHFFFAOYSA-N 274.324 0.605 0 40 CCAB COc1ccc(NC(C)=O)cc1NC(=O)Cn1cnnn1 12765413 MQPQTSWOVQYGST-UHFFFAOYSA-N 290.283 0.279 0 40 CCAB CC(C)C[C@@H](CN(C)C)NC(=O)Cn1ccccc1=O 48366504 MSWZVASFXYQXTD-ZDUSSCGKSA-N 279.384 0.941 0 40 CCAB N=C(Cn1cncn1)NNc1cccc(Cl)n1 3470217 YIRTVJKIYJNTFR-UHFFFAOYSA-N 251.681 0.920 0 40 CCAB CN1CCO[C@H](C(=O)N2C[C@H]3CC=CC[C@H]3C2)C1 81454347 YVJRAZXILDXLND-XQQFMLRXSA-N 250.342 0.742 0 40 CCAB CC(=O)c1cccc(O[C@@H](C)C(=O)N(C)CC(N)=O)c1 63242608 BHTQGSOFKZZVDG-JTQLQIEISA-N 278.308 0.600 0 40 CCAB O=C(O)C[C@H](C(=O)N1CCOCC1)N1CCCCC1 6073447 HMISVIIWFOKILQ-LLVKDONJSA-N 270.329 0.174 0 40 CCAB O=S(=O)(NCCCN1CCOCC1)C1CCCCC1 65495510 AHNASMHWRNDBBQ-UHFFFAOYSA-N 290.429 0.961 0 40 CCAB COC[C@@]1(C)NC(=O)N(Cc2noc(CC(C)C)n2)C1=O 67099594 BYVYKOJSTCJMJC-CYBMUJFWSA-N 296.327 0.725 0 40 CCAB Cc1nnc(NC(=O)c2ccc(=O)n(C)n2)s1 5957931 NJLLHCBBFDUNKQ-UHFFFAOYSA-N 251.271 0.193 0 40 CCAB C[C@@H](NC(=O)N1CCOC[C@H]1C)c1nncn1C 89941355 BKKIZLBNZDSAAE-RKDXNWHRSA-N 253.306 0.306 0 40 CCAB CN(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 96850523 LGRGZXBEZJBXBB-UHFFFAOYSA-N 279.340 0.251 0 40 CCAB biogenic CCCn1nc(C(=O)Nc2ccnc3ccnn23)ccc1=O 76640912 GBLKNQDJXMZMOS-UHFFFAOYSA-N 298.306 0.948 0 40 CCAB C[C@@H]1CC(C)(C)C[C@](CO)(NC(=O)C(=O)NC2CC2)C1 72305921 KSDRZGTZBOIXHT-MEBBXXQBSA-N 282.384 0.959 0 40 CCAB Cc1cccc2c(=O)n(CC(=O)N3CCNC3=O)cnc12 78702551 MOSSMWPBBPTPNG-UHFFFAOYSA-N 286.291 0.257 0 40 CCAB COC(=O)[C@H](OC(=O)c1ccc(=O)n(C)n1)C(C)C 95954558 JYJHPSZMMRTEQJ-SNVBAGLBSA-N 268.269 0.135 0 40 CCAB CCc1noc(CN2C(=O)NC3(CCC3)C2=O)n1 89295418 FCYXSBIWPWYDCR-UHFFFAOYSA-N 250.258 0.607 0 40 CCAB C[C@H](OC(=O)[C@@H](C)NC(=O)c1ccco1)C(=O)NC1CC1 39222990 WKBFKPJXAJWIRV-BDAKNGLRSA-N 294.307 0.608 0 40 CCAB CCC[C@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O 218753729 WIXKPWSSEMZIFO-LBPRGKRZSA-N 294.355 0.656 0 40 CCAB O=C(O)[C@H]1C[S@](=O)[C@@H]2c3ccccc3C(=O)N12 34770373 HNMCOFXJWRAKBU-QBAXLYOUSA-N 251.263 0.357 0 40 CCAB O=C1CCSC[C@@H](C(=O)Nc2ccccn2)N1 75171535 ZKJICHQPIZXKRJ-QMMMGPOBSA-N 251.311 0.642 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)CCn1ccnn1)C2 72278972 INNIGNXMYXSGSO-LLVKDONJSA-N 274.328 0.304 0 40 CCAB C[C@H](C(=O)NCC1(O)CCOCC1)N1CCCCCC1 74197336 DMWCSXHJBPBWBW-CYBMUJFWSA-N 284.400 0.909 0 40 CCAB CCOC(=O)[C@H]1[C@@H](OC)C(=O)N1Cc1ccccc1 218278887 GJBCJMXNQYZUNW-VXGBXAGGSA-N 263.293 0.976 0 40 CCAB CC(C)NC(=S)NC[C@@H]1CCS(=O)(=O)C1 40168785 NTBQOGQZGSAKLJ-QMMMGPOBSA-N 250.389 0.294 0 40 CCAB CC(C)c1cc(C(=O)N2CCCS2(=O)=O)n(C)n1 80255549 WNPUBQNVUKRFEN-UHFFFAOYSA-N 271.342 0.719 0 40 CCAB CCCS(=O)(=O)Nc1cc(C(N)=O)ccc1OC 45929234 UZZKIPCVAVNQSE-UHFFFAOYSA-N 272.326 0.946 0 40 CCAB O=C(NC[C@@H](O)c1ccoc1)C(=O)NCC(F)(F)F 75172004 LNGGZYNTULIZBX-SSDOTTSWSA-N 280.202 0.108 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@](O)(c1cccs1)C1CC1 75155331 NJDWMXUXUIAEHB-CQSZACIVSA-N 296.392 0.987 0 40 CCAB COCC(=O)N[C@H](C(=O)NCc1ccoc1C)C(C)C 96420535 UDMLZXXIEAZXGF-ZDUSSCGKSA-N 282.340 0.991 0 40 CCAB O=c1[nH]c2ccsc2c(=O)n1[C@@H]1CCCNC1 96516021 OEADSYJLZWJNDY-SSDOTTSWSA-N 251.311 0.676 0 40 CCAB O=C(O)CC1CCN(C(=O)CCn2ccnc2)CC1 93678621 XVXHNQFTURBLNH-UHFFFAOYSA-N 265.313 0.987 0 40 CCAB C[C@@H](O)[C@](Cl)(I)S(C)(=O)=O 96520041 ITFDULIGWGOEAZ-DMTCNVIQSA-N 298.529 0.739 0 40 CCAB COC(=O)CCNC(=O)C[C@H]1NC(=O)c2ccccc21 95472824 FBJTVOFHPOJLCK-LLVKDONJSA-N 276.292 0.541 0 40 CCAB CCS[C@@H]1CC[C@@H](N(C)C(=O)Cn2cnnn2)C1 96432304 RCEJITFSVCLFKQ-NXEZZACHSA-N 269.374 0.806 0 40 CCAB COC(=O)CCN1CCN(C[C@@H]2CCOC2)[C@@H](C)C1 96492494 TWUUHTOGWAECIB-STQMWFEESA-N 270.373 0.592 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1[C@H](CN)C(F)(F)F 242522401 IQSAMYDCVKCCPV-JGVFFNPUSA-N 253.268 0.429 0 40 CCAB CCOCC(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cccnc1 248289051 ISFNRQUWGPIRSE-OLZOCXBDSA-N 289.335 0.824 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)c1ccnnc1)C2 247842009 LFFAOJVYEGKLOQ-SNVBAGLBSA-N 265.338 0.823 0 40 CCAB CC(=O)NCc1cncc([C@@H]2CCCN2CC(=O)O)n1 257336773 YPYYJKQGLQWCGW-LBPRGKRZSA-N 278.312 0.334 0 40 CCAB COc1ccccc1C(=O)N1C[C@@H](O)[C@H](N(C)C)C1 257310975 UHKJTTQMBRAVEC-VXGBXAGGSA-N 264.325 0.442 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)CCc2ccc(F)cc2)CCN1 257290683 QDXOJXDAZIZBBN-ZDUSSCGKSA-N 293.342 0.305 0 40 CCAB Cn1cnc2c1C[C@@H](CO)N(C(=O)[C@@H]1CCCS1)C2 585094694 HUVCRLBIEIZKMM-CABZTGNLSA-N 281.381 0.561 0 40 CCAB CC(C)n1ncc(N)c1C(=O)NCCCN1CCOCC1 685936356 SMSRRDPWBXKVMB-UHFFFAOYSA-N 295.387 0.498 0 40 CCAB COCC(=O)N1CCC(NC(=O)NC2CCCC2)CC1 58171666 JQEYOGJNHJODBV-UHFFFAOYSA-N 283.372 0.866 0 40 CCAB COc1ccnc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1 69377936 JNPHAICGFDLESX-UHFFFAOYSA-N 288.311 0.171 0 40 CCAB CC(C)C(=O)Nc1cnc(N2CCOCC2)nc1 75161800 COKTXZSMMNVNGR-UHFFFAOYSA-N 250.302 0.908 0 40 CCAB O=c1cccc2n1C[C@H]1C[C@H]2CN(C(=S)NCCO)C1 100243994 OALPIGGGHVQMRS-QWRGUYRKSA-N 293.392 0.134 0 40 CCAB Cc1ccnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 301273714 LBOHYWRGHNNEBE-CYBMUJFWSA-N 290.367 0.860 0 40 CCAB CN(C[C@H]1COCCO1)c1ncnc2c1cnn2C 664337770 CFAFDHHGTOZRDE-VIFPVBQESA-N 263.301 0.215 0 40 CCAB Cc1nonc1NC(=O)Cn1cnc2ccccc2c1=O 750555671 KCTDLFRXZPKSFE-UHFFFAOYSA-N 285.263 0.727 0 40 CCAB COC(=O)[C@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C 140261071 HMHBAEDPNFIUEI-HTQZYQBOSA-N 273.285 0.870 0 40 CCAB CN(C)CCCOC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5352071 ZXTZPJCZVKWSPZ-LVEVGFFFSA-N 267.325 0.679 0 40 CCAB COc1cccc(C[C@H]2COCCN(CC(N)=O)C2)c1 607855122 OGRUXHBZSRCAME-CYBMUJFWSA-N 278.352 0.671 0 40 CCAB COc1c(C)cccc1C(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O 643551268 UGJAQFMJYANBRX-RTXFEEFZSA-N 295.335 0.102 0 40 CCAB COC(=O)c1cncc([C@H]2C[C@@H](C(=O)OC)ON2C)c1 247818803 HFYIQESXTHEYPA-MNOVXSKESA-N 280.280 0.718 0 40 CCAB in-vitro CC(C)CNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1 5353443 ZQQNPVOPKIQNAQ-NSHDSACASA-N 284.356 0.561 0 40 CCAB O=C(NCCCn1ccnc1)C(=O)Nc1ccon1 9855635 QKULZGBRILFDKA-UHFFFAOYSA-N 263.257 0.016 0 40 CCAB CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@@H](N)[C@@H]1NC(C)=O 6777828 NENPYTRHICXVCS-UPJWGTAASA-N 284.356 0.807 0 40 CCAB in-vivo C[C@@H](O)CN1CC2=C(C1=O)[C@@H](c1cccs1)NC(=O)N2 12346756 JRLMBRZDABRMCA-RDDDGLTNSA-N 293.348 0.579 0 40 CCAB CC(=O)N1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1 40412518 BOYZVHBMEVXJJQ-UHFFFAOYSA-N 272.308 0.867 0 40 CCAB COC(=O)Cn1cnc2sc(C(=O)OC)c(C)c2c1=O 132408 UAZCPVXNTFKYQY-UHFFFAOYSA-N 296.304 0.726 0 40 CCAB CS(=O)(=O)NCCCNC(=O)C1CCCCC1 31216828 PTCSUMKQDGRSQC-UHFFFAOYSA-N 262.375 0.622 0 40 CCAB NC(=O)CN1CCC(NC(=O)NCCC2CCCC2)CC1 45607944 RPDNDFRRZASSSX-UHFFFAOYSA-N 296.415 0.816 0 40 CCAB CCOC(=O)C[C@H](C)c1cn(C)c(=O)n(C)c1=O 3846646 HFWVAJBJUHRHJD-QMMMGPOBSA-N 254.286 0.141 0 40 CCAB O=C(O)CCC(=O)Nc1ccc(OCC(=O)O)cc1 4755358 JDSQNKIIEJSQNR-UHFFFAOYSA-N 267.237 0.953 0 40 CCAB C[C@@H](C(=O)Nc1ccc(-n2cncn2)nc1)S(C)(=O)=O 45768530 RTVRLPGAXQBTPM-QMMMGPOBSA-N 295.324 0.034 0 40 CCAB CN(CC(=O)O)S(=O)(=O)c1cccc(C(=O)O)c1 2637980 TZQJEEGAWWVBPK-UHFFFAOYSA-N 273.266 0.090 0 40 CCAB CC[C@H](C(=O)NC)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 102384054 OBOVBPQQJZOOFN-SVNGYHJRSA-N 276.336 0.708 0 40 CCAB Cn1ncc2c(N3CCC[C@@H]3C(=O)NC3CC3)ncnc21 25570530 MIMSSSUDPOZROO-LLVKDONJSA-N 286.339 0.611 0 40 CCAB O=C(CN1CCC[C@@H]1C(=O)O)NCc1cccs1 35302212 HSXPVZKVFQBWGQ-SNVBAGLBSA-N 268.338 0.913 0 40 CCAB COc1ccc(CN2C[C@H](C(N)=O)CC2=O)cc1OC 57574864 JMBMTFZTMXFMQA-SNVBAGLBSA-N 278.308 0.538 0 40 CCAB CC(=O)N1CCN(C(=O)[C@@H](C)n2cccn2)CC1 44667008 QSLKJVAGPGTELE-SNVBAGLBSA-N 250.302 0.135 0 40 CCAB CN(C)C(=O)Sc1cnc2c(c1)c(=O)n(C)c(=O)n2C 47844012 NJHCKBMHHOFFFF-UHFFFAOYSA-N 294.336 0.406 0 40 CCAB in-vitro Cn1c(=O)c2c(ncn2CCc2ccncc2)n(C)c1=O 12733585 DMAQRQPBQAGWQZ-UHFFFAOYSA-N 285.307 0.071 0 40 CCAB CNC(=O)[C@H]1CCCN1Cc1nc(CC(C)C)no1 48922041 GMJRLNANERAHAK-SNVBAGLBSA-N 266.345 0.979 0 40 CCAB COc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1 3866517 UZGUFHKCGRARPK-WDEREUQCSA-N 257.311 0.265 0 40 CCAB COC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 4352503 ORKAAUQOTCPXKD-WPRPVWTQSA-N 292.222 0.243 0 40 CCAB COCCNc1nc(N2CCOCC2)c2cnn(C)c2n1 4375029 NSAQEPUGSYQKRY-UHFFFAOYSA-N 292.343 0.258 0 40 CCAB CN(C)[C@H](CNC(=O)[C@@H]1CCC(=O)N1)c1ccsc1 65590835 ZRLAXLBRRRHCJT-WDEREUQCSA-N 281.381 0.746 0 40 CCAB CN(C)C[C@H]1CN(CC(=O)NC2CCCC2)CCO1 69840379 YFNAKLFMRWKDLC-ZDUSSCGKSA-N 269.389 0.308 0 40 CCAB CN(C)c1nc(N)nc(CSCC(=O)NC(C)(C)C)n1 9217538 ZEJPTBJLVVOWRS-UHFFFAOYSA-N 298.416 0.668 0 40 CCAB COCCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O 19669743 VMUPEMWMZLYIDR-UHFFFAOYSA-N 285.277 0.176 0 40 CCAB in-vitro Cc1cc(NS(=O)(=O)c2c(C)nn(C)c2C)n(C)n1 97002262 MEEBQACAGHMAOF-UHFFFAOYSA-N 283.357 0.880 0 40 CCAB Cn1cc(C2CCN(CCCC(=O)NC(N)=O)CC2)cn1 97203186 VWQXZRWCOMBESF-UHFFFAOYSA-N 293.371 0.575 0 40 CCAB CCOC(=O)[C@@H](C)NC(=O)c1cn(C)nc1SC 95458344 XXKPYHLIOBWUHN-SSDOTTSWSA-N 271.342 0.823 0 40 CCAB CC(=O)N1CCCN(S(=O)(=O)c2cccnc2)CC1 95953929 RXYYOEBYDVJEBM-UHFFFAOYSA-N 283.353 0.325 0 40 CCAB C[C@H]1CCCN(C(=O)[C@H]2CSCCC(=O)N2)C1 75171059 ZTSYJJSRSLVEHN-VHSXEESVSA-N 256.371 0.867 0 40 CCAB COC(=O)c1ncn(CC(=O)NCc2ccccc2C)n1 78995577 GFQYWLKAUQLLHB-UHFFFAOYSA-N 288.307 0.690 0 40 CCAB NC[C@H](CO)[C@@H](c1ccccc1)N1CCOCC1 72210335 HJAGJAWCAVQKIM-ZIAGYGMSSA-N 250.342 0.627 0 40 CCAB O=C1CN(C(=O)CN2CCC[C@H]2C2CCCC2)CCN1 79216395 JTEPJSMVZCSPDK-ZDUSSCGKSA-N 279.384 0.599 0 40 CCAB COC(=O)c1cccc(N2C[C@H](C(=O)OC)CC2=O)c1 45953144 YOUBDRMMJAGJHF-SNVBAGLBSA-N 277.276 0.999 0 40 CCAB COc1ccc2c(c1)N[C@@]1(C=C(C)OC(N)=C1C(N)=O)O2 40545182 WCSUSNCXEWQDPT-AWEZNQCLSA-N 289.291 0.785 0 40 CCAB Cc1ccccc1-n1nncc1CN1CCNCC1 98211134 FINWTFVWFOPZTF-UHFFFAOYSA-N 257.341 0.981 0 40 CCAB CN(C)C[C@@H]1CO[C@]2(COCCN(c3ncccn3)C2)C1 96240632 RCFJMPKLUOPPEM-UKRRQHHQSA-N 292.383 0.650 0 40 CCAB CN(Cc1cccc(Cl)c1)[C@@H]1CS(=O)(=O)C[C@H]1O 250223974 IVFACUHUWGVKFS-VXGBXAGGSA-N 289.784 0.930 0 40 CCAB O=C(CN1CCCC1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257246719 IVMYTALNTKERJY-JSGCOSHPSA-N 268.357 0.225 0 40 CCAB CSc1nc(=O)n([C@H](C)C(C)(C)C)c(=O)n1N 255190094 UYZZTKSODLHKEP-ZCFIWIBFSA-N 258.347 0.448 0 40 CCAB COC(=O)C(C)(C)NCCNC(C)(C)C(=O)OC 255190078 UWOKDQXJAUFCFW-UHFFFAOYSA-N 260.334 0.069 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2cnccn2)[C@H]1O 257211649 BZSGYTLQFIVICO-FBIMIBRVSA-N 251.286 0.135 0 40 CCAB C[C@@H](NC(=O)/C=C/c1ccco1)C(=O)N1CCOCC1 49465215 MTLYUXRZVQRIQN-SGUJLRQBSA-N 278.308 0.656 0 40 CCAB C[C@H](c1c(F)cccc1F)S(=O)(=O)C[C@@H](O)CO 96455451 ZCYWGJGMNVMULD-SFYZADRCSA-N 280.292 0.794 0 40 CCAB CC1(C)C[C@H](NCCN2CCCS2(=O)=O)C(C)(C)O1 89519509 YLTXHAQHTIBFTI-NSHDSACASA-N 290.429 0.958 0 40 CCAB C[C@@H](CO)CNS(=O)(=O)Cc1ccccc1F 89901327 YXTJCMXIYBIXLR-SECBINFHSA-N 261.318 0.874 0 40 CCAB Cn1cc(NS(C)(=O)=O)c(=O)c2ccccc21 8845 LSIYNVMXGMDGMG-UHFFFAOYSA-N 252.295 0.910 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2C1CCCCC1 5224019 MYLHZKWKSNUCKI-VHSXEESVSA-N 274.411 0.675 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccc(O)cc2)C1=O 5006463 YDHMKJHUQKZLTM-UXBLZVDNSA-N 276.248 0.458 0 40 CCAB CC[C@@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 5662798 MUFXDFWAJSPHIQ-ICCXJUOJSA-N 294.351 0.878 0 40 CCAB endogenous,in-man COC(=O)CNC(=O)N1CCC[C@@H](c2ccn(C)n2)C1 390829312 DMHFBXALSQVHHI-SNVBAGLBSA-N 280.328 0.482 0 40 CCAB O=C1OCCN1CCn1nnc(-c2ccc(F)cc2)n1 31651875 NVDRAYAIOMDRRN-UHFFFAOYSA-N 277.259 0.931 0 40 CCAB Nc1nonc1-c1noc(NCc2ccncc2)n1 12360669 UETMBAIGFHZCIO-UHFFFAOYSA-N 259.229 0.709 0 40 CCAB Cc1cccc2nc(CN3CCOCC3)cc(=O)n12 7445668 XHMYEPGADUNZMD-UHFFFAOYSA-N 259.309 0.835 0 40 CCAB COC(=O)C(O)(C(=O)OC)c1cc(C)cc(C)c1 3845386 QKOOLFBEIMSAED-UHFFFAOYSA-N 252.266 0.837 0 40 CCAB CCCCC1(CCSC(=N)N)C(=O)NC(=O)NC1=O 4897626 CFRCPQXEJKICTB-UHFFFAOYSA-N 286.357 0.546 0 40 CCAB Cc1ccccc1CNCCNC(=O)c1nonc1N 4998070 UBPFYAWSNNBABC-UHFFFAOYSA-N 275.312 0.480 0 40 CCAB [O-][n+]1onc2c1CC[C@@H]1N(O)[C@H]3CCCC[C@@H]3[C@@]21O 102666433 UCVCSJWSCKNRFP-ZQCZZBHPSA-N 267.285 0.074 0 40 CCAB CN1C(=O)N(C)[C@@]2(Nc3ccccc3N(C)C2=O)C1=O 338722 HLGATFOZCBCUCR-CYBMUJFWSA-N 274.280 0.295 0 40 CCAB COc1cc(CNC(=O)c2ccc(=O)n(C)n2)ccn1 29197116 XRZIOLNPMWMANR-UHFFFAOYSA-N 274.280 0.114 0 40 CCAB COC[C@H]1CN([C@H]2CCOC2)Cc2nccn2C1 107208677 OTVSRNVXZACKOO-NEPJUHHUSA-N 251.330 0.750 0 40 CCAB COC(=O)[C@H]1C(=O)NC(=S)N[C@H]1c1ccccc1 503559 DRCHGWPEXACMMZ-BDAKNGLRSA-N 264.306 0.521 0 40 CCAB Cc1nn(C)c(C(=O)Nc2cn(C)nc2C(N)=O)c1Cl 2777955 KVQCSLYATHOSQM-UHFFFAOYSA-N 296.718 0.467 0 40 CCAB CCn1cc(NC(=O)c2ccn(C(F)F)n2)c(C(N)=O)n1 2780565 OKEQMBSTOWONBK-UHFFFAOYSA-N 298.253 0.846 0 40 CCAB CN1C(=O)C(C(=O)C[C@H]2C=CCC2)C(=O)N(C)C1=O 103483271 OJSFPZZKOLHTKC-QMMMGPOBSA-N 264.281 0.578 0 40 CCAB CN(C)CCCNCC(=O)N[C@H]1CCOC(C)(C)C1 27666640 SQLAACQTVRCFAC-LBPRGKRZSA-N 271.405 0.602 0 40 CCAB CC[C@@]1(C)NC(=O)N(CC(=O)OCC(=O)C(C)(C)C)C1=O 23898080 NISRENXQUPRHAF-CQSZACIVSA-N 298.339 0.865 0 40 CCAB COC(=O)CNC(=O)c1cc2c(C)nn(C)c2s1 35176542 YXKAFXWXAVQTKA-UHFFFAOYSA-N 267.310 0.846 0 40 CCAB NC(=O)CN1CCN(c2ccccc2Cl)CC1 57370965 BDPIIARLJPGQIQ-UHFFFAOYSA-N 253.733 0.947 0 40 CCAB NC1CCN(c2nc3ccsc3c(=O)[nH]2)CC1 57346516 OGEOTOQXRSSVNL-UHFFFAOYSA-N 250.327 0.912 0 40 CCAB O=C(O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 12504833 ZPPSATLMFXJHQU-GFCCVEGCSA-N 280.305 0.916 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)O)CC(C)C 57601163 LVRPCIMPBIVDEM-UHFFFAOYSA-N 289.357 0.758 0 40 CCAB CC(C)(C)c1nc(CN2CCCS2(=O)=O)no1 109061835 UYETXBNPJRWKTB-UHFFFAOYSA-N 259.331 0.903 0 40 CCAB O=C(NCc1ccc(-n2cncn2)nc1)c1cccnc1 58151291 SRCGVEJONPWXSZ-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCOCC1 8036266 HLDPEXADCSJMFO-UHFFFAOYSA-N 295.339 0.100 0 40 CCAB COc1ccccc1C(=O)N1CCO[C@H](C(=O)O)C1 49864762 KHCRXSKZDKWPBR-NSHDSACASA-N 265.265 0.621 0 40 CCAB O=S1(=O)CC[C@H](NS(=O)(=O)Cc2ccccc2)C1 5603512 VJPJRPCDERHZCV-NSHDSACASA-N 289.378 0.293 0 40 CCAB CCOC(=O)CN1C(=S)NC(C)(C)C[C@@]1(C)O 4863124 QZEVOVBIQZTKEL-LLVKDONJSA-N 260.359 0.617 0 40 CCAB CN(C)c1nc(N)nc(CN2CCSCC2)n1 69738145 WURFFTCBHOHGMP-UHFFFAOYSA-N 254.363 0.069 0 40 CCAB Cc1cccc(N2C[C@@]3(CNCCOC3)OCC2=O)c1 306139829 UBTXMRQKGFOJEN-OAHLLOKOSA-N 276.336 0.717 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccc(C(=O)O)cc2)N1 19473927 VPPDSMASTZRTET-JTQLQIEISA-N 262.265 0.280 0 40 CCAB O=C(CCc1nc2ccccc2[nH]1)NC[C@@]1(O)CCNC1 72151446 GSLREJRNCRJRAM-OAHLLOKOSA-N 288.351 0.336 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1CCc1csc(C)n1 125395007 CRAXNGJSWKKUNJ-QWRGUYRKSA-N 270.354 0.602 0 40 CCAB CCc1noc(C)c1C(=O)N1CCO[C@](C)(C(=O)NC)C1 72378260 WSGPGEXHPGNGTF-AWEZNQCLSA-N 295.339 0.523 0 40 CCAB CCOC[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218076819 FBECYBTWPPWKOZ-IHRRRGAJSA-N 299.392 0.940 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CO 218538065 PPMBDLDMDCWVQA-TUAOUCFPSA-N 273.329 0.416 0 40 CCAB O=C(NCc1cnn(-c2ccccc2)c1)[C@H]1C[C@H](O)CN1 40834447 FKSLJTFUEYKLPK-UONOGXRCSA-N 286.335 0.211 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2cncc(C(=O)O)n2)C1 72344043 MZSKGSWNJCXRSM-JTQLQIEISA-N 263.297 0.976 0 40 CCAB CC(C)n1cc(S(=O)(=O)N2CCCNCC2)cn1 72209961 HZARGZUOWTZRQQ-UHFFFAOYSA-N 272.374 0.448 0 40 CCAB CCCCNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 44817913 QGQGFKNCXFBHBG-NIFPGPBJSA-N 276.336 0.710 0 40 CCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCNCC1 42379501 JGUMVLQIMLRVEG-LBPRGKRZSA-N 298.412 0.269 0 40 CCAB Cc1nc2c(NCCN3CCOCC3)ncnc2[nH]1 41121344 UTFOZWPBZMVXFS-UHFFFAOYSA-N 262.317 0.405 0 40 CCAB COc1ccc(CNC[C@H]2Cn3nncc3CO2)cc1 96060999 CEHIYFWGILAOFU-AWEZNQCLSA-N 274.324 0.975 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2CN(Cc3cccnc3)C[C@H]2C1 96053775 LRTZUDFKSIWYMG-KBPBESRZSA-N 295.408 0.795 0 40 CCAB CNC(=O)CO[C@H]1CO[C@]2(CCN(c3cccnc3)C2)C1 96072306 VOJGGCWQIHZPNK-UKRRQHHQSA-N 291.351 0.582 0 40 CCAB CCN1CC[C@H](N2C(=O)[C@H]3CCCN3C2=O)C1=O 239672649 BULGTNBQPUSZTI-BDAKNGLRSA-N 251.286 0.034 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)C(=O)O 242614812 PHVWBXUKFDLYLZ-IQJOONFLSA-N 273.285 0.118 0 40 CCAB COC(=O)[C@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21 245229601 BQULDHJKWBKOJR-LFNDISMMSA-N 292.291 0.087 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)Cc2ccsc2)[C@H]1O 257254549 KDPDMXTVPPBIQQ-CKYFFXLPSA-N 255.339 0.945 0 40 CCAB CNc1nccnc1[C@H]1CN(c2ncccn2)CCO1 257276306 NTDNVXDPQXUWSC-SNVBAGLBSA-N 272.312 0.886 0 40 CCAB CCCc1nnsc1C(=O)N[C@@H]1CC[C@@H](OC)[C@@H]1O 257249486 JIPIZZFVPVBVKD-SZEHBUNVSA-N 285.369 0.759 0 40 CCAB CCOc1ccccc1CN1CCN(C)C[C@H](C(N)=O)C1 257264623 LVIOCSXYNRMLLS-AWEZNQCLSA-N 291.395 0.934 0 40 CCAB CS(=O)(=O)NCc1cnc([C@@H]2CCCCO2)nc1 257224857 FDSKAEZPVWVQHV-JTQLQIEISA-N 271.342 0.767 0 40 CCAB Nc1nccnc1[C@@H]1CN(C(=O)C2(N)CCCC2)CCO1 257243867 IIXMZBJODRAJQT-JTQLQIEISA-N 291.355 0.230 0 40 CCAB CCCn1ccc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1 257241534 HYJDBUYDUBLZGL-JSGCOSHPSA-N 279.340 0.659 0 40 CCAB CNC(=O)Cn1cc(NC[C@@](C)(OC)C2CC2)cn1 585140966 MQHXOJOHMDHPPQ-CYBMUJFWSA-N 266.345 0.856 0 40 CCAB Cc1ncc([C@@H](N)[C@H](C(=O)O)C(=O)OC(C)(C)C)[nH]1 675082511 ZTYWXOWALXIOBA-RKDXNWHRSA-N 269.301 0.760 0 40 CCAB O=C(CNC(=O)[C@@H]1CCCO1)NCc1ccco1 52568674 HWKCJRVIXMQYOM-JTQLQIEISA-N 252.270 0.191 0 40 CCAB COC[C@](C)(O)CNC(=O)C(=O)NCCC1=CCCCC1 70644000 BVHSADBFFRJBJD-OAHLLOKOSA-N 298.383 0.507 0 40 CCAB COc1ccccc1CCC(=O)N1CCOC[C@H]1C(=O)O 88375526 HVKAFWVJCVJLRM-LBPRGKRZSA-N 293.319 0.940 0 40 CCAB Cc1ccc(C[C@]2(CO)CN(C3COC3)CCO2)cc1 1615151994 AFZWKMNCEDOAJZ-MRXNPFEDSA-N 277.364 1.000 0 40 CCAB Cc1nnc(N2CC(NS(=O)(=O)C3CC3)C2)s1 1888844463 NHQNBQMXWWOQDC-UHFFFAOYSA-N 274.371 0.117 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1C[C@H]2C[C@H]1CO2 371744445 AARZDWDFRAEWKJ-DTWKUNHWSA-N 258.299 0.453 0 40 CCAB NCCN1CCO[C@H](CC(=O)Nc2ccc(F)cc2)C1=O 17023693 NIWPGPGQEPFPET-GFCCVEGCSA-N 295.314 0.340 0 40 CCAB CC(=O)N1CCN(C[C@@H](O)COC2CCCCC2)CC1 19878547 LIOFUQLYXVNJFT-CQSZACIVSA-N 284.400 0.861 0 40 CCAB Cc1oncc1CN1CCO[C@H](C(=O)N2CCOCC2)C1 1889108505 WXODQYQRWAIORZ-ZDUSSCGKSA-N 295.339 0.043 0 40 CCAB CC(=O)N1CCN(CC(=O)Nc2nc(C)cs2)CC1 26808591 WJLFRNOYCUIKJQ-UHFFFAOYSA-N 282.369 0.554 0 40 CCAB COc1ccc2nnc(CNC(=O)CC(F)(F)F)n2n1 238828298 FHBHJFAXFIIVGJ-UHFFFAOYSA-N 289.217 0.702 0 40 CCAB CC(C)CN1CCC2(C1)CN(C(=O)c1ncn(C)n1)C2 1072694867 KHYGHYMKIKBJNA-UHFFFAOYSA-N 277.372 0.619 0 40 CCAB Cc1ccc(C)c(NC(=O)C[C@H](NCCO)C(=O)O)c1 3881030 WTFPWOPFHJEHNT-LBPRGKRZSA-N 280.324 0.667 0 40 CCAB CSCC[C@H](O)CNC(=O)c1c(C)nn(C)c1C 1775967242 PXBGBADHRDLGNC-JTQLQIEISA-N 271.386 0.881 0 40 CCAB Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC=O)cc21 8416971 ZNPMAESRGBGSFY-UHFFFAOYSA-N 290.323 0.282 0 40 CCAB COc1ccc(C(=O)N2CCN([C@H](C)C(=O)O)CC2)cc1 20180682 GCTYGNVUMIVVQT-LLVKDONJSA-N 292.335 0.926 0 40 CCAB Cc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 2343952 PFMMRNNHEYISFM-MNOVXSKESA-N 282.390 0.855 0 40 CCAB c1cnc(NCCCNc2ccc3nnnn3n2)nc1 40554929 BMUZFQXAOCNMPR-UHFFFAOYSA-N 271.288 0.223 0 40 CCAB CN(C)C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 11459082 VFCHVAXFKNHDPL-UHFFFAOYSA-N 274.276 0.773 0 40 CCAB O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CCNCC1 20717742 ZGNDZHRBVGXHCB-NSHDSACASA-N 291.326 0.610 0 40 CCAB CC(C)COC(=O)CN(C)c1ncc(C=O)cn1 8731050 HMQQHHDOVYTVJJ-UHFFFAOYSA-N 251.286 0.925 0 40 CCAB CC(C)NC(=O)CCN1Cc2ccccc2C[C@@H]1C(N)=O 32825208 IEVVHNHORUWLSP-CQSZACIVSA-N 289.379 0.813 0 40 CCAB Cc1cc(SCc2cc(=O)n(C)c(=O)n2C)nc(C)n1 32922477 LWDASNUWTIQYJK-UHFFFAOYSA-N 292.364 0.783 0 40 CCAB Cc1ccc(CN2CCN(CC(=O)O)C(=O)C2=O)cc1 21925535 VLUZYPYHYGFGPZ-UHFFFAOYSA-N 276.292 0.250 0 40 CCAB CC(=O)N1[C@@H](C(=O)O)CS[C@@H]1c1cnn(C)c1C 22637499 GHHXFCHDOZQYBX-NXEZZACHSA-N 269.326 0.776 0 40 CCAB O=C(O)[C@H]1CS[C@@H](Cc2ccccc2)C(=O)N1 12505236 QAWMNMNSMZUBGW-ZJUUUORDSA-N 251.307 0.914 0 40 CCAB CCc1nnc(CN2CCO[C@@H](CN(C)C)C2)n1C 105924312 UQILXOYZTDZSCQ-NSHDSACASA-N 267.377 0.140 0 40 CCAB CCN1C(=O)N(CC)[C@H]2NC(=O)N(CCCC(=O)O)[C@H]21 1430472 CWUIVCYEYOLPJE-NXEZZACHSA-N 284.316 0.306 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1 35119046 VDUHZAVPJVEFMW-LBPRGKRZSA-N 298.364 0.790 0 40 CCAB COc1ccc(C(=O)N(C)[C@@H]2CNC[C@H]2O)cc1 36261108 VWHNZYNBKSUUAP-VXGBXAGGSA-N 250.298 0.100 0 40 CCAB CCOC(=O)CNC(=O)[C@@H]1COc2ccccc2O1 2269904 JKSQZWGUPHQXOM-NSHDSACASA-N 265.265 0.506 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2cnn(Cc3ccccc3)c2)N1 48333403 ACQUAIKEWCKEKG-AWEZNQCLSA-N 298.346 0.826 0 40 CCAB Cc1csc(=O)n1CC(=O)Nc1cccc(C(N)=O)c1 12935014 RTROLRJKZXREKM-UHFFFAOYSA-N 291.332 0.956 0 40 CCAB CCNC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 3563615 IBTPFEMVJLOYFB-HNNXBMFYSA-N 287.319 0.516 0 40 CCAB CO[C@@H](C)C(=O)NCc1cccnc1-n1cccn1 49114375 YACHBDOZYWZABU-JTQLQIEISA-N 260.297 0.918 0 40 CCAB O=C1CC[C@H](NC(=O)c2cccc(F)c2F)C(=O)N1 82271101 XSGIHDXJUOJKSR-QMMMGPOBSA-N 268.219 0.500 0 40 CCAB Cn1ncc(Cl)c1C(=O)Nn1cnc2[nH]ncc2c1=N 6447394 JXUZZTCTMJEMQB-UHFFFAOYSA-N 292.690 0.010 0 40 CCAB COC[C@@H](C)N1CCN(c2nccc(OC)n2)CC1 69900183 DPNFLJJVSQOOJO-LLVKDONJSA-N 266.345 0.642 0 40 CCAB CC(C)N(C)CCNC(=O)c1ccnc(-n2cncn2)c1 71892283 PSENRPVVCPLKSM-UHFFFAOYSA-N 288.355 0.732 0 40 CCAB CS(=O)(=O)N1CCN(Cc2ccc(C(=O)O)cc2)CC1 19722469 VTGOHSLQJGDXHH-UHFFFAOYSA-N 298.364 0.462 0 40 CCAB C[C@H](O)CN1CCN(c2ncnc3c2CCC3)CC1 71847145 NDIBAWIWWRQKFK-NSHDSACASA-N 262.357 0.468 0 40 CCAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(N)=O)c1 22229551 GOSQSEDPVILYJX-NSHDSACASA-N 298.364 0.642 0 40 CCAB c1ccc(CNC[C@H]([C@H]2CCOC2)N2CCOCC2)nc1 75763649 KWWFMSCQBPXVKL-GOEBONIOSA-N 291.395 0.909 0 40 CCAB C[C@H](C(=O)NCc1ccccc1)[S@](=O)CCO 97046702 DZKYIPBONJMLGS-QGHHPUGFSA-N 255.339 0.432 0 40 CCAB C[C@@H]1OCC[C@H]1C(=O)N[C@H](C(N)=O)c1ccc(F)cc1 97147049 ZFXJPDSIJLPECP-AXTRIDKLSA-N 280.299 0.893 0 40 CCAB CC(C)NC(=O)CN(C)[C@H](C)C(=O)Nc1ncccn1 84620461 SHIGFUDVUGILFI-SNVBAGLBSA-N 279.344 0.260 0 40 CCAB O=C(Nc1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@@H]1CO 95445347 DTZBYKNMMOVDHP-ZJUUUORDSA-N 280.280 0.375 0 40 CCAB NC(=O)c1ccc(NC(=O)Cc2cccnc2)cn1 95441814 JXJASLNCFQCKHH-UHFFFAOYSA-N 256.265 0.757 0 40 CCAB Cc1ccnc([C@@H](NC(=O)[C@@H]2CN(C)CCO2)C2CC2)n1 95979741 CUIDIAYEHLUGPE-STQMWFEESA-N 290.367 0.683 0 40 CCAB CCOC(=O)c1ccc(CN[C@H]2CC(=O)N(C)C2)o1 95987726 QYMIZXMAKLNILH-VIFPVBQESA-N 266.297 0.777 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC1CCOCC1 74830861 HJOZKCYVCXIVMM-UHFFFAOYSA-N 260.315 0.749 0 40 CCAB COc1nccnc1CN(C)C(=O)[C@@H](N)C(C)C 79435760 BIMXJJLPGPOHMP-JTQLQIEISA-N 252.318 0.427 0 40 CCAB COC[C@@]1(CN)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218497460 VAVRQHQMYBAXIR-AGIUHOORSA-N 287.356 0.928 0 40 CCAB CC(C)CNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O 36602018 YFKMVCNKEMNAMJ-GFCCVEGCSA-N 289.335 0.899 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](CN)[C@@H]1c1ccc2c(c1)OCO2 218134341 WBZVGYFMHCTZCN-UWJYBYFXSA-N 269.322 0.501 0 40 CCAB NS(=O)(=O)c1cc(C(=O)O)ccc1N1CCCC1 217404532 UZTQOKQHASXOES-UHFFFAOYSA-N 270.310 0.632 0 40 CCAB O=C(NC1CCOCC1)N1CCC(n2nccn2)CC1 238860691 KPBPGLGPSJGVAR-UHFFFAOYSA-N 279.344 0.804 0 40 CCAB Cn1nc(C(=O)N2CCc3ccccc3C2)ccc1=O 12169709 JCNRMVJFRFZLCI-UHFFFAOYSA-N 269.304 0.979 0 40 CCAB Cc1ccc(O[C@H]2CCN(C(=O)c3cnccn3)C2)nn1 225425121 YSYKFWOLQVJUSC-NSHDSACASA-N 285.307 0.869 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)c1csnn1)C2 89702158 SQLCTCDPIRMIKO-QMMMGPOBSA-N 263.326 0.788 0 40 CCAB O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)[C@H]1CCOC1 225802524 QDWGFTOKRSKVLS-VIFPVBQESA-N 290.279 0.078 0 40 CCAB O=C(Nc1ccc(C(=O)O)cc1)N[C@H]1CCS(=O)(=O)C1 40532928 FYPKVQVWPUDNIL-JTQLQIEISA-N 298.320 0.693 0 40 CCAB CCN(CC)C[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O 514288376 BRAWAUPXXPJRJH-SOUVJXGZSA-N 279.384 0.641 0 40 CCAB biogenic,in-vitro COc1ccc(C(N)=O)cc1NS(=O)(=O)N(C)C 45929448 KEGLAZVREKZSGD-UHFFFAOYSA-N 273.314 0.012 0 40 CCAB Cc1ccc(-n2ncc3c(=O)n(N)cnc32)c(C)c1 85397889 MQDJHFLDYNKQPV-UHFFFAOYSA-N 255.281 0.913 0 40 CCAB COCC(=O)N1CC[C@@]2(CC(=O)N(c3ccccn3)C2)C1 96050816 GRNWRMGMTYHAFQ-OAHLLOKOSA-N 289.335 0.683 0 40 CCAB Cc1nnn2c1COC[C@H](CNC(=O)c1cnoc1C)C2 96199326 CBOQKYCGADZKNM-SNVBAGLBSA-N 291.311 0.459 0 40 CCAB O=C1CO[C@@]2(CNCCOC2)CN1c1ccc(F)cc1 96240240 XZVKYZHSTGBZRI-AWEZNQCLSA-N 280.299 0.548 0 40 CCAB COC[C@]1(CN)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 242437323 BYZSVOQAKOQSBB-BFHYXJOUSA-N 299.392 0.797 0 40 CCAB CC(C)N1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1C(N)=O 257327975 XDQGOCBSOOWIQY-CYBMUJFWSA-N 293.342 0.846 0 40 CCAB CC(=O)N1CCN(CCCc2ccccc2)C[C@@H]1C(N)=O 257281708 OQPAOBARNINFEJ-OAHLLOKOSA-N 289.379 0.637 0 40 CCAB O=C1CO[C@@H]2CCN(C(=O)Cc3ccc(F)cc3)C[C@@H]2N1 257317309 VJFJLBWACXMTBW-QWHCGFSZSA-N 292.310 0.484 0 40 CCAB CO[C@H]1CCN(C(=O)c2ccnn2C)C[C@@]12CCCO2 257317657 VKQLJNFPFDOKAT-JSGCOSHPSA-N 279.340 0.830 0 40 CCAB CCc1nccn1CC(=O)N1C[C@H](OC)[C@]2(CCCO2)C1 257297243 RGMKZAKDUYZQEB-WFASDCNBSA-N 293.367 0.852 0 40 CCAB COCC[C@@H](C)S(=O)(=O)N1CCC[C@H](CC(=O)O)C1 548243337 RQMQIBXXTUNHMR-GHMZBOCLSA-N 293.385 0.928 0 40 CCAB CS(=O)(=O)NCCn1cc(-c2ccco2)cn1 575606405 JIRSVJLPTWFFJF-UHFFFAOYSA-N 255.299 0.692 0 40 CCAB CCCN(Cc1[nH]c(CC)nc1C)[C@@H]1COC[C@@H](O)[C@H]1O 585290314 BLOFPTOOVVYVOE-NFAWXSAZSA-N 297.399 0.613 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccc(C)nn1 585276183 DHSJLVIFSPCPAB-AWEZNQCLSA-N 292.339 0.282 0 40 CCAB Cc1n[nH]cc1C(=O)N1CC[C@]2(CCCO2)C(=O)C1 585288660 HAWZHNULYZDIML-CYBMUJFWSA-N 263.297 0.682 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc2c(c1)CCC2 48496003 YOBNXMXFJJSXPH-SECBINFHSA-N 262.309 0.611 0 40 CCAB Cc1noc(C)c1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 48674793 RKBPKWSTNTZJES-SECBINFHSA-N 272.326 0.551 0 40 CCAB CC(C)NC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O 85555795 MMXZWVSPOPJICA-UHFFFAOYSA-N 295.265 0.308 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(CCNC2)[C@H](O)C1 96957355 VHBCBFLNDUZDBN-ZWNOBZJWSA-N 256.346 0.968 0 40 CCAB Cn1c(=O)c2c(nc(N)n2CCc2ccccc2)n(C)c1=O 390402 PRXGGUZJRGVLLV-UHFFFAOYSA-N 299.334 0.259 0 40 CCAB CCCCCCS(=O)(=O)c1nnc(O)[nH]c1=O 17020196 FCCQYIQZTZCBEM-UHFFFAOYSA-N 261.303 0.225 0 40 CCAB Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)cc1 21036770 PTNHSWQISAPVOU-UHFFFAOYSA-N 283.291 0.825 0 40 CCAB in-vitro CN(C)C[C@]1(O)CCN(C(=O)Cc2ccccc2F)C1 257321575 WCFFMAZSITWZNY-OAHLLOKOSA-N 280.343 0.893 0 40 CCAB Cn1nc(C(=O)Nc2ccccc2C(N)=O)ccc1=O 11780828 ZNBPRCHWMCDKJN-UHFFFAOYSA-N 272.264 0.132 0 40 CCAB Cn1cc(CCC(=O)N2CCC[C@@H](C(=O)O)C2)cn1 96402408 SMPUWCQZGYQWRE-LLVKDONJSA-N 265.313 0.676 0 40 CCAB Cn1c(Br)c(Br)c(=O)n(C)c1=O 1582901 YCGMYNCOILCELC-UHFFFAOYSA-N 297.934 0.609 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCCCNC1=O 40527187 ORWCHUUDQVEFPT-SECBINFHSA-N 287.341 0.238 0 40 CCAB COc1ccccc1OCC(=O)N[C@@H]1CCCCNC1=O 40521402 QOLIXHQPLAKNCF-LLVKDONJSA-N 292.335 0.859 0 40 CCAB COC(=O)C1(C(=O)OC)Cc2c(C)cccc2C(=O)O1 3847782 KLVLANLXFIQDNC-UHFFFAOYSA-N 278.260 0.793 0 40 CCAB CC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@@H]3C1=O 4124782 KFBGPCSVPAMFAN-YNXVLUOKSA-N 265.309 0.740 0 40 CCAB CC1(C)Cc2cccc(OCC(=O)OCC(N)=O)c2O1 6032656 SHRQDGVVKQBJGD-UHFFFAOYSA-N 279.292 0.807 0 40 CCAB C[C@H](CS(=O)(=O)Nc1ccc(C(=O)O)cc1)C(=O)O 11848942 XYONCUVJHOYVNJ-SSDOTTSWSA-N 287.293 0.847 0 40 CCAB Nc1ccc(N2CCOCC2)cc1N1CCOCC1 300179 VEMKXLKXBFHADY-UHFFFAOYSA-N 263.341 0.942 0 40 CCAB CCS(=O)(=O)N1CCC(NC(=O)[C@H]2CCCO2)CC1 32907595 RXUARCLEZZYXIW-LLVKDONJSA-N 290.385 0.096 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)Cc1cccc(Cl)c1 52945267 HULJIRPVJCSRKZ-RYUDHWBXSA-N 268.744 0.986 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1Cc1ccccc1 100171909 ZXGNECSWSPLTJY-WFGGJUAMSA-N 285.299 0.488 0 40 CCAB C[C@@H](C(=O)NCCc1cccs1)N1CC[C@@H](O)C1 75138955 HOFLMCKXQIUJPF-WDEREUQCSA-N 268.382 0.862 0 40 CCAB C[C@@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C1CC1 23040349 MLYMXTPLCOQXNV-JLLWLGSASA-N 276.336 0.852 0 40 CCAB NC(=O)CN1CCN(c2ncccc2C(F)(F)F)CC1 47509726 NDVPRMQUYQWXNO-UHFFFAOYSA-N 288.273 0.708 0 40 CCAB Cc1cc(NC[C@H](C)N2CCOCC2)n2ncnc2n1 25567872 CJEFFHLTANXBSH-NSHDSACASA-N 276.344 0.565 0 40 CCAB CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCC[C@H]32)C1=O 2133306 IGLDQCXWNWDXGF-LRDDRELGSA-N 299.330 0.906 0 40 CCAB biogenic Cc1cc(NC(=O)N[C@H](C)c2nncn2C)no1 44970825 YCHKMLZXYKBYJC-SSDOTTSWSA-N 250.262 0.994 0 40 CCAB C[C@@H](NC(=O)c1cccc(-n2cnnn2)c1)[C@H]1CCCO1 27859365 AFTXYVCUJMMRFZ-ZWNOBZJWSA-N 287.323 0.960 0 40 CCAB NC(=O)c1ccccc1NCC(=O)NCC(F)(F)F 36393412 CVDLRKILECWBQU-UHFFFAOYSA-N 275.230 0.876 0 40 CCAB C[C@H](NCCn1cccn1)C(=O)NC[C@@H]1CCCO1 70016015 GJHYGFHGUAPTQK-RYUDHWBXSA-N 266.345 0.156 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@@H]1CCN2CCCC[C@H]12 48275518 KDYDEFQTULQMAP-VXGBXAGGSA-N 275.418 0.788 0 40 CCAB COc1ncccc1NC(=O)N[C@H](C)CN1CCOCC1 48253675 YHMHRWWJVLOWPT-LLVKDONJSA-N 294.355 0.932 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@H]1CCC(=O)N1)c1ccco1 65428986 LQDAQJNCXGLHEV-ZJUUUORDSA-N 265.313 0.277 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)SCC(=O)OCC 14670689 NVDUTJVCXJWVJU-ZETCQYMHSA-N 262.331 0.517 0 40 CCAB O=C(Nc1cccc(-c2nnn[nH]2)c1)[C@H]1CCCO1 6741308 YCOOFABCQQBOMZ-SNVBAGLBSA-N 259.269 0.984 0 40 CCAB COCCOc1cccc(CN2CC(=O)N(C)C2)c1 96006911 LHSQSYWPVYJSPT-UHFFFAOYSA-N 264.325 0.943 0 40 CCAB C[C@@H](O)CN1CCN(C[C@H](O)c2ccc(F)cc2)CC1 71877137 BMLRLFOBCJYRPG-DOMZBBRYSA-N 282.359 0.858 0 40 CCAB CCCCCC(=O)NCCC(=O)N1CCN(C(C)=O)CC1 71886473 TTYJUSIPDSRWPK-UHFFFAOYSA-N 297.399 0.764 0 40 CCAB C[C@H]1CN(C(=O)COCC2CC2)C[C@H]1N1CCOCC1 76052851 RLWKKYOMVHHAJR-GXTWGEPZSA-N 282.384 0.592 0 40 CCAB Cn1nc2c(cc1=O)CN(Cc1ccccn1)CC2 72302354 DCFYYPICFKQRLI-UHFFFAOYSA-N 256.309 0.734 0 40 CCAB Cc1cc([C@@H](C)O)c2nc(N3CCOCC3)cc(=O)n2c1 95080426 VIXZNJXTMFRZSC-LLVKDONJSA-N 289.335 0.893 0 40 CCAB in-vitro CCNC(=O)N(C)CC1CCN(C[C@H](C)O)CC1 95461023 HRNLWDZNKYELID-NSHDSACASA-N 257.378 0.741 0 40 CCAB O=C1C[C@@H](N(C(=O)Cc2cccc(F)c2)C2CC2)C(=O)N1 69518960 QLGHPOXDAPKUFX-GFCCVEGCSA-N 290.294 0.774 0 40 CCAB O=c1c2cc(C3CC3)nn2c(=O)c2cc(C3CC3)nn12 36614509 QKCJNDFNIPMNQA-UHFFFAOYSA-N 268.276 0.895 0 40 CCAB O=C(NCCOc1ccccc1)NCC1(O)CCOCC1 75170497 YRZJXJPURXOYLM-UHFFFAOYSA-N 294.351 0.906 0 40 CCAB COC[C@@]1(C(=O)O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218016025 JVLKTVVBKGMVGE-GVXVVHGQSA-N 284.333 0.914 0 40 CCAB Cc1ccc(N2CCN(C(C)C)[C@H](C(N)=O)C2)nn1 72369147 RXEWIJCEEGQQNH-NSHDSACASA-N 263.345 0.169 0 40 CCAB Cn1cc(C[C@H]2[C@@H](O)CCN2Cc2ccccn2)cn1 96069943 CJUOCDCZPOOONS-GJZGRUSLSA-N 272.352 0.993 0 40 CCAB CCCCNC(=O)[C@H]1CC(=O)N(c2cnn(C)c2)C1 96192269 YTKGALRCHPLMHW-JTQLQIEISA-N 264.329 0.689 0 40 CCAB O=C(O)c1cn(C[C@H](O)c2ccccc2F)nn1 96530908 OJOWZFIGOJQCJU-JTQLQIEISA-N 251.217 0.849 0 40 CCAB C[C@H]1CCc2nn3ccn(CC(=O)O)c(=O)c3c2C1 96516359 OFOLWJRLPYCNHU-QMMMGPOBSA-N 261.281 0.705 0 40 CCAB CC(C)N1C[C@@H]2CN(C(=O)c3c[nH]cn3)C[C@@H]2C1=O 96080629 NECSLVXXMVQJMO-UWVGGRQHSA-N 262.313 0.349 0 40 CCAB O=C(CO)N1CC[C@@]2(CC(=O)N(c3cccc(F)c3)C2)C1 96077948 DIUBFRHGUFQTPV-OAHLLOKOSA-N 292.310 0.773 0 40 CCAB CC(=O)N1CCN(CC(=O)NCC(F)(F)F)C(C)(C)C1 96492513 HHULCQYGCQKQKI-UHFFFAOYSA-N 295.305 0.608 0 40 CCAB CCn1ncc(-n2cnc(C(=O)O)c2)c(Cl)c1=O 96517346 ORMILJZQZUBAIX-UHFFFAOYSA-N 268.660 0.801 0 40 CCAB CC(=O)N(C)[C@H]1CC2(CCNCC2)OC[C@]1(C)O 257294226 QTCUZIUGYIHJCL-RYUDHWBXSA-N 256.346 0.127 0 40 CCAB CC(=O)Oc1ccccc1C(=O)OCCOCC(=O)O 253488356 AIPQCADIBGGRFG-UHFFFAOYSA-N 282.248 0.870 0 40 CCAB CC(=O)NCc1ccc([C@H]2CCCN2S(C)(=O)=O)nc1 257227820 FRBSPEXGISDDHH-CYBMUJFWSA-N 297.380 0.814 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)COc2ccccc2F)C1 257208774 BNNXZXZSRBBONZ-OAHLLOKOSA-N 296.342 0.730 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC[C@@](F)(C(=O)O)C1 262809594 QBMRAPOLGNVLQE-LBPRGKRZSA-N 269.276 0.676 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ccon1 585278082 ZJPKRAAPPGUYMP-ZDUSSCGKSA-N 281.312 0.432 0 40 CCAB Cc1ccccc1C[C@@]1(CO)CN(CC(=O)O)CCO1 585276886 SMXSGPFUYPQEGE-HNNXBMFYSA-N 279.336 0.685 0 40 CCAB CCOC(=O)NCC(=O)NCc1nc(C)cs1 42749367 AHCYLHJRVJELHG-UHFFFAOYSA-N 257.315 0.814 0 40 CCAB Cc1ccc(C(=O)N2CCN([C@@H](C)C(N)=O)CC2)s1 48659376 HVAKDMNOBVAJBQ-JTQLQIEISA-N 281.381 0.688 0 40 CCAB CC(=O)N1CCC(NC(=O)NC[C@@H]2CCCOC2)CC1 49267446 YOPCIEVQQJCWIB-LBPRGKRZSA-N 283.372 0.723 0 40 CCAB Cc1cc(-c2nnn(CC(=O)N(C)C)n2)ccc1F 49422896 UWJYOIWKRSRJJY-UHFFFAOYSA-N 263.276 0.876 0 40 CCAB N[C@H]1CCN(S(=O)(=O)c2cc(F)ccc2F)C1 50241797 ZJBYPZOVFYWYCJ-QMMMGPOBSA-N 262.281 0.687 0 40 CCAB COC[C@H](C)NC(=O)N1CCN(c2cnccn2)CC1 65443100 BHMZMTFEIRZLNI-NSHDSACASA-N 279.344 0.343 0 40 CCAB CS(=O)(=O)N1CCC[C@H](Oc2ncc(F)cn2)C1 575604819 FYFIQCZOCMUQQT-VIFPVBQESA-N 275.305 0.419 0 40 CCAB CCOC(=O)[C@@H]1C(=O)N[C@@H](C(=O)OCC)[C@@H]1C(C)C 5124391 ZBEUZDNADGQUJO-KXUCPTDWSA-N 271.313 0.499 0 40 CCAB C(=C/N1CCOCC1)\c1nnnn1-c1ccccc1 19418689 SJIRQUKCAUEYSG-VOTSOKGWSA-N 257.297 0.965 0 40 CCAB Cc1ccc(O[C@@H]2CCN(S(=O)(=O)C3CC3)C2)nn1 225431910 NIRASOLKROUWKV-SNVBAGLBSA-N 283.353 0.730 0 40 CCAB CC[C@H](CO)Nc1c(C)cnc2c1c(=O)n(C)c(=O)n2C 22767653 WONXUKLSJVUOOM-SECBINFHSA-N 292.339 0.123 0 40 CCAB CN(CC1CN(c2ncccn2)C1)S(=O)(=O)C1CC1 1888849384 FKUIEWHLUVUZCA-UHFFFAOYSA-N 282.369 0.337 0 40 CCAB CNc1nnc(SCc2nc(N)nc(N(C)C)n2)s1 11115200 YSESIXXKKNHIML-UHFFFAOYSA-N 298.401 0.705 0 40 CCAB CS(=O)(=O)NCCN1CCN(c2ccccc2)CC1 38587832 POWZKQUBGWQKEC-UHFFFAOYSA-N 283.397 0.358 0 40 CCAB O=C(N1CCn2cc(Cn3cncn3)nc2C1)C1(F)CC1 1565546219 WAXRSGSNOIRFPQ-UHFFFAOYSA-N 290.302 0.367 0 40 CCAB Cc1cc(C)n([C@H](CNC(=O)C(N)=O)c2cccs2)n1 585148212 ZVBFMLXVEPVZFB-SNVBAGLBSA-N 292.364 0.752 0 40 CCAB CCONC(=O)[C@H](Cc1ccc(F)cc1)n1nnnc1C 68062989 UYPWLJOYQNINPB-LBPRGKRZSA-N 293.302 0.972 0 40 CCAB CCOC(=O)c1ccc(NC(=O)C(=O)NC)cc1 4525698 GZFDCQUXEOCRNP-UHFFFAOYSA-N 250.254 0.548 0 40 CCAB CC1(C)CC(=O)c2cc3c(=O)[nH]c(=O)[nH]c3nc2C1 20606540 WOBQFWKJBRWLPY-UHFFFAOYSA-N 259.265 0.767 0 40 CCAB C[C@@H]1CC(=O)N=C(SC(=O)c2cnccn2)N1 6794850 ZXCGSVQDKKYMJC-ZCFIWIBFSA-N 250.283 0.614 0 40 CCAB CC[C@H](CNC(=O)CN(C)CC(N)=O)c1ccccc1 51826538 MFCWBLPLQWCRFR-GFCCVEGCSA-N 277.368 0.714 0 40 CCAB Cc1nnc(COC(=O)c2ccc(C(N)=O)cc2)o1 32672309 IBGLMTUMJSYBON-UHFFFAOYSA-N 261.237 0.834 0 40 CCAB CNC(=O)NC(=O)CNc1ccc(Cl)c(C(=O)OC)c1 29942641 KBERPOKFBLUHOO-UHFFFAOYSA-N 299.714 0.994 0 40 CCAB COCCn1c(S)nc(=O)c2c(C(=O)O)cc(C)nc21 12394894 XUQNVYDFUHQPGE-UHFFFAOYSA-N 295.320 0.733 0 40 CCAB Cc1ccc([C@@H](C)NC(=O)CN(C)CC(N)=O)cc1C 47628916 RSNSDMDYWAXRAA-GFCCVEGCSA-N 277.368 0.898 0 40 CCAB CCOC(=O)c1cccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)c1 1292802 ALTLMMWOJMQLRP-RYUDHWBXSA-N 299.348 0.433 0 40 CCAB CNC(=O)NC(=O)CNc1ccc(F)c(NC(C)=O)c1 24363877 HXPCECQTEHOZHA-UHFFFAOYSA-N 282.275 0.652 0 40 CCAB CCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(C)=O 2169286 OYYWSHUPASUUHF-UHFFFAOYSA-N 274.269 0.855 0 40 CCAB COCc1ccccc1C(=O)NC[C@H]1CCS(=O)(=O)C1 44911942 SWPDRPZJXQYIGE-LLVKDONJSA-N 297.376 0.998 0 40 CCAB COc1ccc(NC(=O)CN2CCNC2=S)cc1 8475003 LVXUSAILWNELGR-UHFFFAOYSA-N 265.338 0.824 0 40 CCAB O=C1OCC[C@@H]1N1CCN(c2ccccc2O)CC1 16978477 ZAENXLQQSRLWPU-LBPRGKRZSA-N 262.309 0.830 0 40 CCAB CSc1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 14140079 QCIHFDKPBNTIQI-UHFFFAOYSA-N 291.332 0.897 0 40 CCAB CCCn1c(=O)[nH]c(=O)c2c1nc(C)n2CCOC 6566814 SSRUGHKNQPZEBI-UHFFFAOYSA-N 266.301 0.251 0 40 CCAB CC(C)c1nc2n(n1)C[C@@H](N[C@H]1CCOC1=O)CC2 69901046 KVFHBWLOBJGGQR-UWVGGRQHSA-N 264.329 0.621 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NC1CCCCCCC1 15480442 RKGRQSCNFHJAFS-UHFFFAOYSA-N 279.340 0.766 0 40 CCAB COCC(=O)N(CCC(=O)OC)C[C@@H]1CCCO1 71634973 AWVLEYIWCFUIRT-JTQLQIEISA-N 259.302 0.204 0 40 CCAB CC(=O)Nc1cccc(NS(=O)(=O)CCC(=O)O)c1 19983211 UJKUZQFWZJRHNK-UHFFFAOYSA-N 286.309 0.861 0 40 CCAB COCc1nn(CC(=O)N2C[C@H](C)C[C@@H](C)C2)c(=O)o1 89920252 BYINJMPZCSZQJS-NXEZZACHSA-N 283.328 0.487 0 40 CCAB CC(C)(C)CC(=O)NC[C@](C)(O)CN1CCOCC1 76092233 WXTLSSXHCUTCDV-AWEZNQCLSA-N 272.389 0.622 0 40 CCAB CC(C)(C)n1ncc2c(=O)[nH]c(N3CC(O)C3)nc21 95398325 NCBGTHYCYVZKSL-UHFFFAOYSA-N 263.301 0.056 0 40 CCAB Nc1nccnc1C(=O)NCc1ccn2ccnc2c1 95417479 RASGGFJDSFSWDT-UHFFFAOYSA-N 268.280 0.637 0 40 CCAB COC(=O)CCN1CCN(C(=O)c2ccc[nH]2)[C@@H](C)C1 95984609 SNRDGXIIPZVYHR-NSHDSACASA-N 279.340 0.724 0 40 CCAB Cc1ccccc1-n1cc(C(=O)N(CCO)CCO)cn1 95985958 MTRNCDKKUCQWTR-UHFFFAOYSA-N 289.335 0.608 0 40 CCAB COCCNS(=O)(=O)N1CCC[C@H]1c1ccco1 78879822 MSYKHQQTKPGHGP-JTQLQIEISA-N 274.342 0.897 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1CCOc1ccccc1 24805982 YEYADMVFFBFXRJ-ZDUSSCGKSA-N 292.335 0.429 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccnc3)C(=O)[C@@H]12 409306481 PXQVMNTVKBPFAI-DEKYYXRVSA-N 256.261 0.915 0 40 CCAB CNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 33703259 KOOFBDXJXNCXMI-UHFFFAOYSA-N 294.735 0.991 0 40 CCAB O=C(NCCc1ccc(Cl)cc1)[C@H]1C[C@@H](O)CN1 40853476 RDCAANLRCLXKSN-VXGBXAGGSA-N 268.744 0.722 0 40 CCAB COCCn1cnnc1[C@H]1CCCCN1S(C)(=O)=O 72385116 CHUSENDLQUUTEW-SNVBAGLBSA-N 288.373 0.411 0 40 CCAB Cc1c(C(=O)NC[C@H]2CCCO2)nnn1-c1nccs1 49032385 MKYNEKDIELXQPH-SECBINFHSA-N 293.352 0.941 0 40 CCAB O=C(N[C@@H]1CCSC1=O)c1nc(-c2cnccn2)no1 42381551 LHBOLSCELQVRPS-ZCFIWIBFSA-N 291.292 0.289 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1nccs1 225644664 LOOXMJGTOKUUCL-VGRMVHKJSA-N 266.278 0.736 0 40 CCAB CN1CCN(C2CCN(Cc3nccn3C)CC2)C1=O 89761433 MRYCXIRSWRLLCF-UHFFFAOYSA-N 277.372 0.752 0 40 CCAB CCn1cc(CNc2ncnc3c2NC(=O)CN3)cn1 41121464 SVIDPBCFKBQZPM-UHFFFAOYSA-N 273.300 0.669 0 40 CCAB CCc1nc(C)ccc1OCc1cc(=O)n(C)c(=O)n1C 190777143 PTQYGRHZTCWWGI-UHFFFAOYSA-N 289.335 0.929 0 40 CCAB CCS(=O)(=O)N1CC2(CCN(c3ncccn3)C2)C1 96202583 USHSBZAQAFVWPZ-UHFFFAOYSA-N 282.369 0.338 0 40 CCAB CN1C(=O)[C@@]2(C[C@@H]2C(=O)NCCO)c2ccccc21 96243439 SIOALRDYQPAAGH-YGRLFVJLSA-N 260.293 0.029 0 40 CCAB O=C(N[C@H]1CCO[C@]2(CCNC2)C1)c1ccco1 96206935 WOSVGBLASOEXNO-GXFFZTMASA-N 250.298 0.921 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)NC2)C1 47721190 LDCWMUYUELDXSQ-MNOVXSKESA-N 282.340 0.314 0 40 CCAB O=C1CC[C@@H](N2Cc3cc([N+](=O)[O-])ccc3C2=O)C(=O)N1 80730729 CSPWBOBHCQNLLW-SNVBAGLBSA-N 289.247 0.356 0 40 CCAB CS(=O)(=O)C[C@]1(c2ccccc2)OC[C@H](CO)O1 96531616 VVMPTHSLSIJDQL-RYUDHWBXSA-N 272.322 0.292 0 40 CCAB Cc1c[nH]c([C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 257297505 RHNGWJFGLYOAEU-VIFPVBQESA-N 273.296 0.431 0 40 CCAB Cc1cc(CN2Cc3ccnn3CC[C@@H]2CO)no1 585097422 LNGNQXTZFQJKFE-CYBMUJFWSA-N 262.313 0.946 0 40 CCAB Nc1cnn(CC(F)(F)F)c1C(=O)NC[C@H]1CCCO1 685936410 WDBUQVCBEATWOK-SSDOTTSWSA-N 292.261 0.936 0 40 CCAB C[C@H]1CN([C@H](C)CNC(=O)CCn2cncn2)C[C@@H](C)O1 106560041 ZJUJSSNDXWHVQN-UPJWGTAASA-N 295.387 0.282 0 40 CCAB COC(=O)c1ncn(Cc2nc(C(C)(C)C)no2)n1 78995528 SEIMKDDQMPTCBA-UHFFFAOYSA-N 265.273 0.794 0 40 CCAB CC(C)[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N2)CCS1 98014043 VOZJOKNLXWNERA-UWVGGRQHSA-N 256.371 0.865 0 40 CCAB C[C@@H]1CC(=O)N=C(S[C@@H]2CCS(=O)(=O)C2)N1 5515769 CHMSYQJCTTXLJQ-RNFRBKRXSA-N 262.356 0.171 0 40 CCAB COCC(=O)N1CC[C@H](n2cc(C3CC3)nn2)C1 390827561 ZFPGQFZYFLRECH-JTQLQIEISA-N 250.302 0.575 0 40 CCAB O=C(c1ccoc1)N1CCN(c2ncc(F)cn2)C(=O)C1 1775965558 CQOUPOOKSUPHPO-UHFFFAOYSA-N 290.254 0.698 0 40 CCAB O=c1[nH]c2ccsc2c(=O)n1C[C@@H]1CCCO1 45950093 CGCGPXYCQRCDJK-ZETCQYMHSA-N 252.295 0.930 0 40 CCAB NC(=O)c1nnn(-c2ccccc2C(F)(F)F)c1N 20031916 ZWBGZJWIVIHCII-UHFFFAOYSA-N 271.202 0.967 0 40 CCAB CS(=O)(=O)N1CCC(C(=O)Nc2ccncc2)CC1 30338743 FMNZTMBANMARLX-UHFFFAOYSA-N 283.353 0.692 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccnc1 40480562 YUVUHCJDIVCFGZ-JTQLQIEISA-N 269.326 0.444 0 40 CCAB CC(C)Cn1cc(I)c(=O)[nH]c1=O 195076 XOOWVNOCUDGUIT-UHFFFAOYSA-N 294.092 0.797 0 40 CCAB COc1ccc(C(=O)[C@@H](C)[C@H](O)C(=O)O)c(O)c1C 1583383 UFSQCGBVBLVMJT-KRTXAFLBSA-N 268.265 0.974 0 40 CCAB O=C1CO[C@@H](C(O)(c2ccccc2)c2ccccc2)C(=O)N1 1612014 CKQBLTUBLCFAFJ-OAHLLOKOSA-N 297.310 0.964 0 40 CCAB C[C@H](O)[C@H](NC(=O)c1ccccc1Cl)C(=O)O 4992566 RCUHLDWTVRKYER-RCOVLWMOSA-N 257.673 0.904 0 40 CCAB COCCOc1ncccc1C(=O)N[C@H]1CC(=O)N(C)C1 69488954 NYUPBCXJFDLTBL-JTQLQIEISA-N 293.323 0.067 0 40 CCAB CONC(=O)Cn1cnc2ccc(F)cc2c1=O 32795811 QRIYZWKNESGROS-UHFFFAOYSA-N 251.217 0.213 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H](C)N[C@H](C)C1 109066825 GEDKOEKRBMZELZ-HTQZYQBOSA-N 272.374 0.397 0 40 CCAB CC(C)CCn1c(S)nc2c1c(=O)n(C)c(=O)n2C 9156983 WJFZNPSLMFOKTN-UHFFFAOYSA-N 282.369 0.769 0 40 CCAB COC(=O)c1ccc(NCCN2CCOCC2)nc1C 89536992 ABSYYOYLWGOPOX-UHFFFAOYSA-N 279.340 0.921 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)NCCCn2cccn2)n1 12397482 CJUVCHAIOMJOLC-UHFFFAOYSA-N 277.284 0.135 0 40 CCAB COC(=O)[C@H](OC(=O)[C@@H]1CCC(=O)NC1)C(C)C 61470316 MFBLODCXSDBNIO-PSASIEDQSA-N 257.286 0.253 0 40 CCAB C[C@@H]([C@@H](C)NC(=O)c1cscn1)N1CCOCC1 104600642 AVJZNOYLLUNYLP-ZJUUUORDSA-N 269.370 0.982 0 40 CCAB CN(C)c1cc(CNS(=O)(=O)N2CCCCC2)ccn1 47607672 YOTFBGFIBGOLMW-UHFFFAOYSA-N 298.412 0.968 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C)CC1 36077004 PBWIAYAGJQPRPF-UHFFFAOYSA-N 259.331 0.228 0 40 CCAB CNC(=O)CCn1nc(-c2cccs2)oc1=O 44896117 VTTYKZBIYRCPLB-UHFFFAOYSA-N 253.283 0.701 0 40 CCAB Cc1cc(CS(=O)(=O)[C@H](C)C(=O)NC(C)C)on1 44938152 KPIHXTDCZVDRCL-SECBINFHSA-N 274.342 0.811 0 40 CCAB C[C@@H](C(=O)N(C)Cc1ccc2c(c1)OCO2)S(C)(=O)=O 44936385 LMKNUDXODYWZTF-VIFPVBQESA-N 299.348 0.807 0 40 CCAB CNC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O 45163908 BUQCFRPEDWDJCX-NSHDSACASA-N 268.338 0.119 0 40 CCAB O=C(NC1CC1)[C@H](Cc1ccccc1)n1cnnn1 48265558 JLPBNOSWQQWXPM-LBPRGKRZSA-N 257.297 0.736 0 40 CCAB NC(=O)[C@H]1CCCCN1CC(=O)NCc1ccco1 48262286 IOBXLNKELDDFKO-LLVKDONJSA-N 265.313 0.236 0 40 CCAB CCNC(=O)COc1cc(OC)ccc1C(N)=O 8428647 HROLATRJPKKVHL-UHFFFAOYSA-N 252.270 0.309 0 40 CCAB COc1ccc(-n2nc3c(N)n[nH]c3cc2=O)cc1 13597494 PAQDIKCFPDNCQQ-UHFFFAOYSA-N 257.253 0.700 0 40 CCAB CCN1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1 4204336 JHRGPFIZYCKFGS-AWEZNQCLSA-N 261.369 0.721 0 40 CCAB CCOC(=O)N(C)CC(=O)N1CCO[C@@H](CC)C1 65612153 ZEXWWMFAKBCQSB-JTQLQIEISA-N 258.318 0.712 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)Cc1ccccc1OC 7644901 XREPDPWMLKSHNO-JTQLQIEISA-N 264.325 0.879 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2C(=O)[C@H](C)S(C)(=O)=O)c1 71869824 USTAGMHMRLFGEI-RYUDHWBXSA-N 299.396 0.616 0 40 CCAB O=c1[nH]nc(CNc2ncc(Br)cn2)[nH]1 89764600 IARZWATTWHIAAV-UHFFFAOYSA-N 271.078 0.263 0 40 CCAB Cn1cc(S(=O)(=O)Nc2cccc(F)n2)cc1C(N)=O 97379347 ARQNRBJRLUHEMK-UHFFFAOYSA-N 298.299 0.459 0 40 CCAB C[C@H]1C[C@@H]1C(=O)OCC(=O)c1ccc(S(N)(=O)=O)cc1 95954537 ZWBCMGFLLYVTTM-KWQFWETISA-N 297.332 0.716 0 40 CCAB COC(=O)C[C@@H]1CN(CCN2CCCCC2)CCO1 89400690 YYTIYIMFFUUFFO-CYBMUJFWSA-N 270.373 0.736 0 40 CCAB CCOC(=O)[C@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 217976599 FIJBHZUPZXYPKD-PWSUYJOCSA-N 269.322 0.493 0 40 CCAB CN(C)S(=O)(=O)N1CCN(c2ccccn2)CC1 36051249 QGTKEDKQIQDODA-UHFFFAOYSA-N 270.358 0.010 0 40 CCAB CCCCC(=O)N(CC(=O)OC)[C@H]1CCS(=O)(=O)C1 32641250 KZNWRXXUWDKYRW-JTQLQIEISA-N 291.369 0.365 0 40 CCAB Cc1ccc(NC(=O)c2n[nH]c(-n3cnnc3)n2)cc1 32647037 FJIOOQKXUCWKPA-UHFFFAOYSA-N 269.268 0.946 0 40 CCAB CC(=O)N(C(C)C)[C@@H]1CCCN(C(=O)[C@H](C)N)C1 79417704 QYWOHGLVGQKNIC-CMPLNLGQSA-N 255.362 0.582 0 40 CCAB Nc1cccc(NC(=O)[C@H]2CCS(=O)(=O)C2)c1 36138894 CTUKFPZCKPIVAK-QMMMGPOBSA-N 254.311 0.642 0 40 CCAB COc1ccc(O[C@@H](C)C(=O)NCCCO)cc1 35201114 VWFMEDDRUAMASJ-JTQLQIEISA-N 253.298 0.961 0 40 CCAB CCOC(=O)C(=O)Nc1ncccc1C(=O)OC 40266490 HDTUNFAZLKPNGL-UHFFFAOYSA-N 252.226 0.370 0 40 CCAB Cn1nccc1C(=O)N1CCC[C@H](C(=O)NC2CC2)C1 226745630 OBYMHNSDMWUWGM-JTQLQIEISA-N 276.340 0.551 0 40 CCAB Cc1cc(CNCCCN2CCOCC2)n(C)n1 89182592 DUZISNAHDRHYBF-UHFFFAOYSA-N 252.362 0.540 0 40 CCAB CC[C@@H](C(=O)NCCc1nccn1C)N1CCCC1=O 95404154 LIUGPTGJMSGAGH-NSHDSACASA-N 278.356 0.480 0 40 CCAB O=C(O)C(C(=O)O)[C@@]12O[C@H]3[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@@H]61)[C@H]42 245285120 VXJITYZPWSVVEG-QNYRHXTRSA-N 262.261 0.297 0 40 CCAB CN(C)C[C@@H]1CN(C(=O)c2cccn2C)Cc2cncn21 248157453 ZSZCHIKNOJHRMS-CYBMUJFWSA-N 287.367 0.980 0 40 CCAB CCSc1nc(=O)n(C2CCCC2)c(=O)n1N 255189549 QOGRPJIZMAELJX-UHFFFAOYSA-N 256.331 0.346 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cc1 257288736 PVKUUSVMWWXPHY-IJLUTSLNSA-N 271.338 0.158 0 40 CCAB CC(=O)N1CCN(C)[C@H](C(=O)Nc2ccccc2)C1 257300528 RUPQMDUSATXTRW-ZDUSSCGKSA-N 261.325 0.788 0 40 CCAB CO[C@@]1(CCC(N)=O)CCCN(Cc2c[nH]nc2C)C1 585276023 LCXDSJZTXIYGGE-CQSZACIVSA-N 280.372 0.965 0 40 CCAB C[C@@H]1CN(C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)C[C@@H](C)O1 5559769 QGEBSPUADLHOLP-ZSOJELSESA-N 283.324 0.500 0 40 CCAB C[C@H]1CCC[C@@H](C)N1C(=O)C1=CCN(S(C)(=O)=O)C1 19496033 BJSRIDCZOXNTSP-PHIMTYICSA-N 286.397 0.978 0 40 CCAB CC1(CNC(=O)[C@@]2(C)CC(=O)N3C=CC=CC3=N2)COC1 19656176 FJEJWBREPHRIJV-OAHLLOKOSA-N 289.335 0.612 0 40 CCAB CC1(C)C[C@@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@@](O)(CO)[C@]23C1 225145476 JKCIUIFXYRQALX-SAQUARJESA-N 296.319 0.330 0 40 CCAB biogenic,in-vitro Cc1ccc(O[C@@H]2CCN(C(=O)[C@H]3CCOC3)C2)nn1 225428555 QUTNWKFGKOESER-NWDGAFQWSA-N 277.324 0.801 0 40 CCAB CCS(=O)(=O)N1CC(Oc2cc(C)oc(=O)c2)C1 225696400 SQYICECPHXFICX-UHFFFAOYSA-N 273.310 0.361 0 40 CCAB CCCC[C@H](N)C(=O)N1CCOC2(CCOCC2)C1 195554436 RJOOQMVIKHYEGW-LBPRGKRZSA-N 270.373 0.912 0 40 CCAB CC(C)C(=O)N1CCC2(CN(C(=O)c3csnn3)C2)C1 1019216271 KUVDKBRVWUHTFI-UHFFFAOYSA-N 294.380 0.869 0 40 CCAB C[C@H]1S[C@H](C)C(=O)N(CC(=O)NCc2ccco2)C1=O 2710837 BZANQEMCHOYJMG-RKDXNWHRSA-N 296.348 0.775 0 40 CCAB COCCNC(=O)[C@H]1CN(C(=O)C2CC2)C[C@H]2OCC[C@H]21 2055747199 PMHGPLNENDFQJN-RWMBFGLXSA-N 296.367 0.023 0 40 CCAB CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 4814845 VJRHTNSLYDVIAG-HPENLJRUSA-N 263.293 0.903 0 40 CCAB Cc1ccnc(SCC(=O)N2CCOCC2)n1 177356 IFIKGYJZKWJUCY-UHFFFAOYSA-N 253.327 0.736 0 40 CCAB CCCn1nc(C(=O)N2CCOCC2)ccc1=O 40459409 BJZJQQVRNHEXQP-UHFFFAOYSA-N 251.286 0.126 0 40 CCAB O=C(NCc1cccnc1N1CCOCC1)[C@H]1CCCO1 31326365 QWQHICNVKZLVSA-CYBMUJFWSA-N 291.351 0.713 0 40 CCAB CNC(=O)NC(=O)COC(=O)c1ccc(C(=O)OC)cc1 4463203 DIWPHSUESNAPTE-UHFFFAOYSA-N 294.263 0.086 0 40 CCAB CCN(CC)S(=O)(=O)N1CCOC(C)(C)C1 40520557 GEABBMXXUOCKNS-UHFFFAOYSA-N 250.364 0.684 0 40 CCAB CC(C)OCCCNC(=O)C(=O)N1CCCCC1 6328082 OETYABYIMQDMGW-UHFFFAOYSA-N 256.346 0.930 0 40 CCAB C[C@@H]1CCCN([C@H](C)CNS(=O)(=O)NC2CC2)C1 108333736 UJMIFOKXHLYUNB-GHMZBOCLSA-N 275.418 0.693 0 40 CCAB C[C@@H](O)CN1CCN(CCC(=O)NC2CCCC2)CC1 75132831 FWEKNSBCPFBKHR-CYBMUJFWSA-N 283.416 0.434 0 40 CCAB NC(=O)C[C@H](N)C(=O)NCc1ccc(F)c(Cl)c1 53156577 KLOAJZXUZLOMON-VIFPVBQESA-N 273.695 0.298 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 33448374 GRXWBQWGLLHVTI-CMPLNLGQSA-N 294.351 0.853 0 40 CCAB CCOC(=O)NCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 104755775 ZWJZSWBXXLGXBJ-UKKRHICBSA-N 278.308 0.540 0 40 CCAB COCCN1C(=O)CO[C@H]2CN(Cc3ccncc3)C[C@H]21 67897294 VWGSAUKGNPVFPQ-KGLIPLIRSA-N 291.351 0.140 0 40 CCAB biogenic,in-vitro CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CC1CCCCC1 58268384 RFPHOSUYPXQLBF-QWRGUYRKSA-N 297.399 0.712 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](C)C2)o1 44918424 CHNYRTYBLKGHQF-QMMMGPOBSA-N 288.325 0.049 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)C1 62118262 XJNFRXJQJMZLDS-MNOVXSKESA-N 294.351 0.711 0 40 CCAB c1nc(N2CCOCC2)ncc1CNC[C@H]1CCCO1 62717756 LDLLGLZAGSKCCX-CYBMUJFWSA-N 278.356 0.582 0 40 CCAB CSc1ncccc1C(=O)OCC(=O)NC(N)=O 3351626 YBXHHIPCLUZLNA-UHFFFAOYSA-N 269.282 0.155 0 40 CCAB CCOC(=O)NC(=O)Cn1c(=O)oc2ccccc21 3393292 BYWZCVXUVXELQB-UHFFFAOYSA-N 264.237 0.867 0 40 CCAB CN1CCO[C@H](CNCc2noc(C3CC3)n2)C1 69590267 KMYPIEVIRGWDEH-SNVBAGLBSA-N 252.318 0.367 0 40 CCAB CCS(=O)(=O)NCCCN1C[C@@H](C)O[C@H](C)C1 48333444 YMMUGTQWXCNILP-GHMZBOCLSA-N 264.391 0.425 0 40 CCAB C[C@@H](NC(N)=O)C(=O)NCCSC1CCCC1 48934909 QMAAPSYWPJBQDB-MRVPVSSYSA-N 259.375 0.835 0 40 CCAB Cc1nc(=N)nc2ncc(C(=O)c3ccccc3O)cn12 4499420 DRLHWPOZDSVAOJ-UHFFFAOYSA-N 281.275 0.849 0 40 CCAB C[C@H](Sc1nnnn1-c1cccc(F)c1)C(N)=O 5796450 QHYRHEGDSTXUOG-LURJTMIESA-N 267.289 0.767 0 40 CCAB O=C(Cn1cnnn1)Nc1cc(Cl)ccc1O 28226159 GDUWKPWGFRTZAP-UHFFFAOYSA-N 253.649 0.671 0 40 CCAB COc1ccc(CNC(=O)CN2CCCC2=O)cc1 8075318 OAXGTMGOZGIOKL-UHFFFAOYSA-N 262.309 0.934 0 40 CCAB Cn1cc(CCC(=O)N2CCN(CC(C)(C)O)CC2)cn1 70018146 VGTIOXJZQBCBLP-UHFFFAOYSA-N 294.399 0.268 0 40 CCAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC(CO)C1 91487305 SHENLDRVPCXVFI-UHFFFAOYSA-N 299.348 0.461 0 40 CCAB COC(=O)[C@@H](N)CCNC(=O)OCc1ccccc1 96102686 SBUZDYKYUJMIOA-NSHDSACASA-N 266.297 0.803 0 40 CCAB Cc1ccc(CN2C(=O)CNC(=O)[C@H]2[C@H](C)O)cc1F 72233596 MBJPJINVEVCMTI-TVQRCGJNSA-N 280.299 0.342 0 40 CCAB CN1CCC[C@@H]1C(=O)N1CCC(Nc2cccnn2)CC1 75603327 WZOSQVCAINZPMN-CYBMUJFWSA-N 289.383 0.974 0 40 CCAB O=C(C=C1CCC1)N[C@H]1CCN(C2CCOCC2)C1=O 87357742 OUIRNTRTNWKDNV-ZDUSSCGKSA-N 278.352 0.993 0 40 CCAB C[C@H]1CN(C(=O)CCn2ccnc2)C[C@@H]1N1CCOCC1 76051783 KPGHKVPSXLYXRC-KBPBESRZSA-N 292.383 0.452 0 40 CCAB O=C(c1ccc[nH]1)N1CCN([C@@H]2CCC[C@H]2O)CC1 84338977 JKWYYSHFONYVLE-CHWSQXEVSA-N 263.341 0.686 0 40 CCAB O=C(O)CCCNC(=O)c1ccc(N2CCNC2=O)cc1 95424145 WGYPJTZZTLPPIX-UHFFFAOYSA-N 291.307 0.811 0 40 CCAB CC(=O)N1CCN(CC(=O)Nc2ccccc2N)CC1 22173660 HAPLQXYUXRNZEW-UHFFFAOYSA-N 276.340 0.371 0 40 CCAB Cc1ccc(CN(C)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 37487579 UAWYGOGMEQHEAV-STQMWFEESA-N 269.366 0.585 0 40 CCAB CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 217359393 DCAKIWRRWIMBKS-QWRGUYRKSA-N 290.385 0.384 0 40 CCAB CC(C)S(=O)(=O)NC(=O)[C@@H](C)N(C)CC(F)(F)F 194910390 ZYNYGLTVLGGBPY-SSDOTTSWSA-N 290.307 0.723 0 40 CCAB COc1ccnc(N2CCC[C@H](NS(C)(=O)=O)C2)n1 29620009 PHTKBSNUYUBFEX-VIFPVBQESA-N 286.357 0.003 0 40 CCAB CC1(C)CN(CCNS(=O)(=O)CCCF)CCO1 97103199 NAHYFEXLEYDGRL-UHFFFAOYSA-N 282.381 0.376 0 40 CCAB CN1CCOCC12CCN(c1nncs1)CC2 96226206 JJHPSYMHHCOFGM-UHFFFAOYSA-N 254.359 0.839 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)N1CCC(CO)CC1 49154008 LVMOZGVZYAWWNS-NSHDSACASA-N 266.345 0.686 0 40 CCAB CN1CCNC[C@@H]1C(=O)NCCOc1cccc(F)c1 257287332 PPMXRGZGXAACAS-CYBMUJFWSA-N 281.331 0.224 0 40 CCAB O=C1CO[C@@H]2CCN(C(=O)CC3(O)CCCCC3)C[C@@H]2N1 257211145 BXRCNBZURCQMNF-NWDGAFQWSA-N 296.367 0.188 0 40 CCAB Cc1cn(C)c([C@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1 257258445 KTWUEZDYZROZOV-GFCCVEGCSA-N 289.339 0.676 0 40 CCAB CCN1CCc2oc(C(=O)N3CC[C@H](OC)C3)nc2C1 585112710 UFDDQXNJGYELBF-JTQLQIEISA-N 279.340 0.914 0 40 CCAB CO[C@]1(CCC(N)=O)CCCN(C(=O)/C=C/CN(C)C)C1 585288986 CLMYEEQMEILNHY-DRDHIDPGSA-N 297.399 0.377 0 40 CCAB CCNS(=O)(=O)c1ccc2c(c1)N(CC)C(=O)CO2 74539684 MAURLICZVATHAC-UHFFFAOYSA-N 284.337 0.730 0 40 CCAB Cc1cc(C(=O)N2CC[C@@H](n3ccnn3)C2)n(C)n1 585321110 GTYXIBVZMCKEPO-SNVBAGLBSA-N 260.301 0.407 0 40 CCAB Cn1cc(N2CC[C@@H](N3CCCSCC3)C2=O)cn1 95442081 QBTGBRJQVYKCSQ-GFCCVEGCSA-N 280.397 0.964 0 40 CCAB COCC[C@@](C)(O)CNC(=O)C(=O)Nc1ccccc1 172343697 DPMNVBDMEJFYIX-CQSZACIVSA-N 280.324 0.529 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)C[C@H](C)c1c(C)noc1C 1548448025 GDAKCPFNWVSDNX-KPXOXKRLSA-N 281.356 0.888 0 40 CCAB C[C@@H]1CN([C@H]2CCOC2=O)CCN1c1nccs1 107497119 JLFOIJFQLSWKCR-ZJUUUORDSA-N 267.354 0.969 0 40 CCAB COc1cc(/C=C2/NC(=S)NC2=O)cc(OC)c1O 12418357 NJSXTMCVJJZBDG-XVNBXDOJSA-N 280.305 0.755 0 40 CCAB COc1ccc(C(=O)NCC(=O)N2CCN(C)CC2)cc1 19299371 DAJAUOZKOISQQW-UHFFFAOYSA-N 291.351 0.199 0 40 CCAB CC(=O)n1cc(F)c(=O)n(C(=O)c2ccccc2C)c1=O 9086 DRXHAKVGNKHFMB-UHFFFAOYSA-N 290.250 0.806 0 40 CCAB CCn1cc(-c2noc(CNC(=O)[C@@H]3CCCO3)n2)cn1 575605923 IBJJIPAWOOZWEV-JTQLQIEISA-N 291.311 0.748 0 40 CCAB CC(C)(C)[C@H]1CNC(=O)[C@@H]1C(=O)NCC1CCOCC1 585149891 YANANBQPBZQYTM-RYUDHWBXSA-N 282.384 0.938 0 40 CCAB Cc1nccc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1 1889098641 BUOISZDOEUASMU-LLVKDONJSA-N 296.396 0.836 0 40 CCAB CN1CCN([C@@H](CN)c2ccc3c(c2)OCO3)CC1 19861967 NQPVWMBSMQXOSH-LBPRGKRZSA-N 263.341 0.663 0 40 CCAB O=C(Cn1cccnc1=O)NCc1ccc2c(c1)OCO2 31780127 KDMCKNSFJBXQMT-UHFFFAOYSA-N 287.275 0.288 0 40 CCAB CONC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1 13004485 NDCHVFREVZUCEI-UHFFFAOYSA-N 272.326 0.665 0 40 CCAB CN1CCN(C(=O)CSc2nccc(O)n2)CC1 32521364 YBRBPKKYRDEKLN-UHFFFAOYSA-N 268.342 0.048 0 40 CCAB Cc1ccnc(NCCCn2cncn2)c1[N+](=O)[O-] 381103176 ATOWOMMEXBFVDA-UHFFFAOYSA-N 262.273 1.392 0 40 CCAB CN1CC[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2C1=O 1565546338 ZWKVFNSDPXFLPD-VHSXEESVSA-N 254.305 0.815 0 40 CCAB O=C(CN[C@@H]1CCc2onc(CO)c2C1)N1CCCC1 2055730032 SZFFFDXVSGCPJI-SNVBAGLBSA-N 279.340 0.236 0 40 CCAB O=C1O[C@H]2C[C@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2 101453366 YZBXTGHNJZXFMK-DTWKUNHWSA-N 276.248 0.947 0 40 CCAB CCCCNC(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O 30343073 PTSRTWMVYNZWKS-AWEZNQCLSA-N 293.323 0.963 0 40 CCAB Cc1ncsc1C(=O)O[C@H](C)C(=O)NC(=O)NC1CC1 40139456 KLIBAHRMSPUQCQ-SSDOTTSWSA-N 297.336 0.985 0 40 CCAB CN(C)C(=O)c1cccc(S(=O)(=O)NC2CC2)c1 45574387 XKFGTTSMIDYWIK-UHFFFAOYSA-N 268.338 0.829 0 40 CCAB Cn1c(Cl)c(NC(=O)C(F)(F)F)c(=O)n(C)c1=O 1609719 HNLXEOYVSWLQNP-UHFFFAOYSA-N 285.609 0.238 0 40 CCAB C[C@@H](Sc1nncn1-c1ccccc1)C(=O)NC(N)=O 3546351 GTOYPNNPXDBKRR-MRVPVSSYSA-N 291.336 0.943 0 40 CCAB O=C1NN=C2[C@@H]3CC[C@@H]4C[C@]12C[C@@]1(C3)C(=O)NN=C41 4344118 LVLBUIMRFDYDOZ-DANUVHOZSA-N 258.281 0.155 0 40 CCAB CC1(C)OC[C@@H]([C@@H]2O[C@@H](O)[C@H]3OC(C)(C)O[C@H]23)O1 4521414 JWWCLCNPTZHVLF-GENCIFFESA-N 260.286 0.375 0 40 CCAB CNC(=O)CNC(=O)CSc1nc2ccccc2[nH]1 7221762 UNUDCLXNMCMFME-UHFFFAOYSA-N 278.337 0.517 0 40 CCAB CC(=O)OC[C@@H]1[C@H](OC(C)=O)C[C@H]2OC(=O)C[C@@H]21 104281501 DOCCMIOGWPGCIS-LMLFDSFASA-N 256.254 0.433 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)O[C@H](C)C(=O)NC(N)=O 8231938 OUZWUIGLTMHZIC-BDAKNGLRSA-N 280.280 0.581 0 40 CCAB CC(C)CC[C@@]1(C)NC(=O)N(CCS(C)(=O)=O)C1=O 53138663 UIRLQKRHJGOPBI-GFCCVEGCSA-N 290.385 0.778 0 40 CCAB Cc1ccc(-c2n[nH]cc2CNCCNS(C)(=O)=O)o1 37241675 KPGJWOILOGQRQX-UHFFFAOYSA-N 298.368 0.617 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)N[C@@H](C)Cn2cccn2)C1 42367688 IREUTHBEYFQOJW-WCQYABFASA-N 278.356 0.646 0 40 CCAB CN1N=C(C(=O)NC2(C(=O)O)CCCCCC2)CCC1=O 37457157 AXQWHSOBZYCZOE-UHFFFAOYSA-N 295.339 0.888 0 40 CCAB O=C(CCC(=O)c1cccs1)/N=c1\[nH]cn[nH]1 23142723 RLCGNSDKHHPSRG-UHFFFAOYSA-N 250.283 0.890 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@H]32)cc1 107799831 WTJWPJQYWHVKPF-VXGBXAGGSA-N 280.349 0.647 0 40 CCAB CCOC(=O)/C=c1/[nH]c(=O)/c(=C\c2ccc(C)s2)s1 105739542 YVSYZBOZWLUBDK-QZTBCQRESA-N 295.385 0.979 0 40 CCAB CCN1C[C@@H](C(=O)NCc2cccnc2N(C)C)CC1=O 43056807 XVZBDPGBBMJWHT-LBPRGKRZSA-N 290.367 0.632 0 40 CCAB Cn1nc(C(=O)NC2CC2)cc1OCC(=O)N1CCCC1 57355311 FVSOHRVMDDQBSM-UHFFFAOYSA-N 292.339 0.314 0 40 CCAB COC[C@@H](C)NC(=O)c1c(C)oc2nc[nH]c(=O)c12 24753131 JFPYUELHNZJOSL-ZCFIWIBFSA-N 265.269 0.589 0 40 CCAB C[C@H](O)CN1CCC(CN[C@@H]2C[C@H](C)OC2=O)CC1 106662697 HWLQYKXTLMQJCE-GMXVVIOVSA-N 270.373 0.373 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@]2(C(=O)O)CCSC2)n1 43511073 IUTUUQANSOOHBU-GFCCVEGCSA-N 283.353 0.576 0 40 CCAB O=C(O)CC[C@H]1CCCN(C(=O)Cn2cccn2)C1 43583983 RQBUHZXGNGOREQ-LLVKDONJSA-N 265.313 0.987 0 40 CCAB CNC(=O)CN(C)c1ncnc2c1cnn2-c1ccccc1 44893569 UVKHFAVCZSSUFO-UHFFFAOYSA-N 296.334 0.998 0 40 CCAB C[C@@H](NC(=O)CCN1C(=O)CCC1=O)[C@H]1CCCO1 27870828 JMDACGDNUGNZQD-NXEZZACHSA-N 268.313 0.209 0 40 CCAB C[C@@]1(C2CCCCC2)NC(=O)N(CC(N)=O)C1=O 12979204 WWCKOLVOYTVLIX-LBPRGKRZSA-N 253.302 0.363 0 40 CCAB COc1ccc(-c2cnc3nc(N)nn3c2N)cc1 4041386 AMOBMYRISQZLQM-UHFFFAOYSA-N 256.269 0.964 0 40 CCAB O=c1/c(=C\c2cccs2)sc2n1CCCN=2 4105540 LOOXZKUAZICRFJ-VQHVLOKHSA-N 250.348 0.823 0 40 CCAB CCc1noc(C)c1C(=O)O[C@H](C(=O)NC(N)=O)C(C)C 5167853 OCMZHRMXNVLBTN-JTQLQIEISA-N 297.311 0.922 0 40 CCAB CN(CC(=O)N1CCC(Nc2cccnn2)CC1)C1CC1 69655543 FNCTVRGLRCJTOA-UHFFFAOYSA-N 289.383 0.974 0 40 CCAB C/C=C/C=C/C(=O)O[C@H](C(=O)NC(N)=O)C(C)C 6642380 SHNVVGUFZACLDW-KPMJTYEXSA-N 254.286 0.881 0 40 CCAB CCCc1cc(=O)[nH]c(SCC(=O)NCC(=O)OC)n1 5924806 YHVUOZXLZFUYDP-UHFFFAOYSA-N 299.352 0.104 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCC[C@@H](C(F)(F)F)C1 15443816 CLJNMHXMCLNCPJ-NKWVEPMBSA-N 267.251 0.844 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)COC(=O)c2ccco2)C1 7197454 RIMDYCLEQAZHCC-SECBINFHSA-N 280.280 0.160 0 40 CCAB COC(=O)Cn1c(=O)c2oc3ccccc3c2n(C)c1=O 71328563 LXVYJKKZECNHKC-UHFFFAOYSA-N 288.259 0.619 0 40 CCAB Cc1cc(CN2CCN(C[C@@H](C)O)[C@H](C)C2)no1 71864294 NKQONHMFOJZCGQ-GHMZBOCLSA-N 253.346 0.870 0 40 CCAB C[C@@H](OC(=O)CC(=O)NCC(F)(F)F)C(=O)NC1CC1 96004036 PBAUDSNPAJUPLA-ZCFIWIBFSA-N 296.245 0.265 0 40 CCAB C[C@H]1CN(Cc2nccn2C)CCN1C[C@@H](C)O 71864549 VVBZQYIWPDMDHL-NWDGAFQWSA-N 252.362 0.307 0 40 CCAB CC(C)(C)OC(=O)N1CCN(c2cn[nH]c(=O)c2)CC1 72233599 XYZLTIQJDICZBD-UHFFFAOYSA-N 280.328 0.827 0 40 CCAB COC(=O)c1cccc(C(=O)N[C@@H]2CCC(=O)N(C)C2)n1 72291516 HCKRQLPVSAHWDD-SECBINFHSA-N 291.307 0.219 0 40 CCAB CCN1C[C@@H](C(=O)N[C@@H]2CCc3nccn3C2)CC1=O 97197487 AIDGLDSVWBRWAC-WDEREUQCSA-N 276.340 0.183 0 40 CCAB COc1ccc(-c2nnc(S)n2CC(N)=O)cc1 78623740 IEPSXLLALGYWQV-UHFFFAOYSA-N 264.310 0.728 0 40 CCAB Cn1ncnc1NC(=O)N[C@@H]1CCCC[C@H]1CO 95977108 VKUZOJBKNGNRCO-DTWKUNHWSA-N 253.306 0.488 0 40 CCAB NC(=O)CN1CCO[C@@H](COc2ccc(Cl)cc2)C1 217485401 PGUKUQOJEJYKMC-GFCCVEGCSA-N 284.743 0.905 0 40 CCAB O=CN1CCC[C@@H]1c1cccnc1N1CCNCC1 72216330 UZRNJBIRWYBYDR-CYBMUJFWSA-N 260.341 0.785 0 40 CCAB CCOC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 4693899 DFZJKQVNUNPEIT-UHFFFAOYSA-N 284.218 0.870 0 40 CCAB COC(=O)CNC(=O)c1nn(C)c(C)c1Br 32648271 HMWILULDWPDUJM-UHFFFAOYSA-N 290.117 0.394 0 40 CCAB COC[C@@](C)(O)CNC(=O)c1ccc(C(=O)OC)cc1 70643885 KHUYMUBMDKZUTL-AWEZNQCLSA-N 281.308 0.600 0 40 CCAB CCOc1ccccc1S(=O)(=O)N[C@@H]1CNC(=O)C1 75158346 PVYGRIKWGWXXDX-VIFPVBQESA-N 284.337 0.252 0 40 CCAB COC(=O)C1(NC(=O)c2cn[nH]c2C)CCCC1 78999172 XMXJGCBVGUXHPC-UHFFFAOYSA-N 251.286 0.934 0 40 CCAB CC(=O)N(C)C1CCC(NC(=O)[C@@H](N)C(C)C)CC1 79417918 OBIQGWBEVSUZAO-BPCQOVAHSA-N 269.389 0.875 0 40 CCAB Cc1c(S(N)(=O)=O)c(Br)nn1C 135071118 ODYPOXDBLQNIDW-UHFFFAOYSA-N 254.109 0.138 0 40 CCAB Cc1cc(N2CCNCC2)nc(N2CCOCC2)n1 84629355 KDAGIOFLMVMDIO-UHFFFAOYSA-N 263.345 0.031 0 40 CCAB CC(C)(C)[C@H](O)CCNC(=O)C(=O)NC[C@H]1CCCO1 75157841 WYHOXMOASBCPKB-GHMZBOCLSA-N 286.372 0.195 0 40 CCAB C=CC(=O)OCC(COC(=O)C=C)OC(=O)C=C 1608923 PUGOMSLRUSTQGV-UHFFFAOYSA-N 254.238 0.543 0 40 CCAB CCC(=O)N1CC[C@]2(COCc3cnc(N(C)C)nc32)C1 96244026 BVPOQHNQRVWPLT-OAHLLOKOSA-N 290.367 0.953 0 40 CCAB O=C1N(C[C@H]2CCCO2)CCN1C1CCNCC1 91500986 RGKSLWWUGIORCN-GFCCVEGCSA-N 253.346 0.655 0 40 CCAB CCN(CC)[C@@H](C)CNC(=O)N1CCN(C2CC2)C(=O)C1 96450948 LEYXVLSMWIOIDO-LBPRGKRZSA-N 296.415 0.733 0 40 CCAB CC(C)NC(=O)[C@@H]1Cn2ccnc2C2(CCNCC2)O1 96243665 HUNNZYDUOARBOP-NSHDSACASA-N 278.356 0.385 0 40 CCAB CC(=O)N1CCOCC2(CCN(c3cnccn3)CC2)C1 96078288 YFGNSKXGDWCTCF-UHFFFAOYSA-N 290.367 0.942 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cc(F)ccc2C)CCO1 96006319 ZRPNZEHEXBZFHL-GFCCVEGCSA-N 280.299 0.721 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@H]1c1ccc(OC)cc1 242688433 VQAXZCGZMYPFEV-WOPDTQHZSA-N 255.339 0.923 0 40 CCAB COc1ncc(CN2CCO[C@H](c3cnccn3)C2)cn1 257265239 LXVKTSQQUSNRNK-ZDUSSCGKSA-N 287.323 0.849 0 40 CCAB COC(=O)c1cccc(C(=O)NC2CCC(O)CC2)n1 49069533 GKNYALNNNWUQOL-UHFFFAOYSA-N 278.308 0.902 0 40 CCAB CC(=O)N1CCC(CN2CCN(C(C)=O)CC2)CC1 68455025 DSRNOHIBCUSLQZ-UHFFFAOYSA-N 267.373 0.409 0 40 CCAB O=C1C[C@@H](NS(=O)(=O)Cc2ccccc2)CN1C1CC1 74803333 APNLSPAMBKBYDT-GFCCVEGCSA-N 294.376 0.869 0 40 CCAB COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1O 5018823 UIZVHHKXPYSLKM-XBXARRHUSA-N 292.247 0.378 0 40 CCAB CC(C)(C)OC(=O)NC1CCN(S(N)(=O)=O)CC1 491016862 YVKYDEAABUDHNI-UHFFFAOYSA-N 279.362 0.179 0 40 CCAB CCOC(=N)n1c(=O)n(C2=NCCN2)c2ccccc21 5827961 DUIWRNXSGKMQSA-UHFFFAOYSA-N 273.296 0.430 0 40 CCAB O=C(c1cc(C2CC2)[nH]n1)N1CCn2c(CO)nnc2C1 12116249 BBEJLZGQANQLHS-UHFFFAOYSA-N 288.311 0.027 0 40 CCAB C[C@@H](Cn1nnc2ccccc21)NC(=O)c1ccn(C)n1 12183146 YKAPHYXJQOKXAQ-JTQLQIEISA-N 284.323 0.983 0 40 CCAB CC[C@]1(c2ccccc2)C(=O)N=C(N)N(C#N)C1=O 17315527 RPARBFZMVYLNPS-ZDUSSCGKSA-N 256.265 0.499 0 40 CCAB O=C(NC[C@@H](OCCO)c1cccs1)[C@H]1CCOC1 575605870 BXOIUBXXMOJYBO-WDEREUQCSA-N 285.365 0.951 0 40 CCAB Cc1nc(N2CC[C@](F)(C(N)=O)C2)c2ccncc2n1 1888842784 ATLPVMIGHUXSFB-CYBMUJFWSA-N 275.287 0.737 0 40 CCAB O=S(=O)(NC1CCN(C[C@@H]2CCOC2)CC1)C1CC1 1849790799 YQWGBHJAJLWOQP-NSHDSACASA-N 288.413 0.569 0 40 CCAB O=C1CC[C@@H](c2nc(CNC(=O)c3nccs3)no2)N1 1775964197 WJAAOHZDUPGCDT-LURJTMIESA-N 293.308 0.407 0 40 CCAB biogenic,in-vitro CN(C)c1ccc(NC(=O)c2ccc(=O)[nH]n2)cn1 21143634 IIDGNZSOXSAITC-UHFFFAOYSA-N 259.269 0.483 0 40 CCAB COc1cccc(CNC(=O)C(=O)Nc2ccon2)c1 10326289 JBZBIHLHFSOSNS-UHFFFAOYSA-N 275.264 0.938 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)c1ccc(-n2cncn2)cc1 40522151 UHSGMSVHHCXPFH-ZDUSSCGKSA-N 299.334 0.666 0 40 CCAB CCn1cc(CN(C)S(=O)(=O)c2cnn(C)c2)cn1 20604108 KLVJCSZKJXDPFJ-UHFFFAOYSA-N 283.357 0.457 0 40 CCAB Cc1csc(NC(=O)CN2CCn3c(C)nnc3C2)n1 69461736 XHWLJSDAFBNABK-UHFFFAOYSA-N 292.368 0.806 0 40 CCAB CC1(C)C(=O)[C@@]2(C(=O)N3CCNCC3)CC[C@H]1C2 103697551 SOOJMVUQHXUCBV-IINYFYTJSA-N 250.342 0.814 0 40 CCAB c1ncn(C[C@H]2CCCCN2Cc2nnnn2C2CC2)n1 69626634 MLRDKPYXKSYATL-GFCCVEGCSA-N 288.359 0.654 0 40 CCAB CN(C)C(=O)[C@H]1CCC[C@]12CCN(S(C)(=O)=O)C2 108528266 WDTZBWGEAZOYQA-ZYHUDNBSSA-N 274.386 0.526 0 40 CCAB O[C@@]12C[C@H]([C@H]3CO[C@@H]1O3)n1nc(C(F)(F)F)nc1N2 100602354 JAJQCHRNDZFNPR-CGYXXGFUSA-N 278.190 0.097 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1cc(OC)ccc1OC 9855563 DDRABTPFGDXABD-SECBINFHSA-N 296.323 0.529 0 40 CCAB NC(=O)C1CCN(C(=O)[C@@H]2CC=CC[C@H]2C(=O)O)CC1 873923 WNVISWNODRFHSP-GHMZBOCLSA-N 280.324 0.377 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@@H](CN)c2ccccc2)C1 61612103 XRSWFKHEIGWZFO-CABCVRRESA-N 289.379 0.856 0 40 CCAB CSc1nc(N2CCOCC2)cc(N2CCOCC2)n1 1398308 PMNLAIYZDZLQBO-UHFFFAOYSA-N 296.396 0.872 0 40 CCAB CNC(=O)CSc1nnc(-c2ccc(C)cc2)n1N 3292622 SDTCLBVIJHVBTK-UHFFFAOYSA-N 277.353 0.805 0 40 CCAB O=C1NC(=O)[C@](c2cccnc2)(C2CCNCC2)N1 67909456 RQBBGUGRQXEYSW-CYBMUJFWSA-N 260.297 0.116 0 40 CCAB Cc1nnc(NC(=O)N[C@@H]2CCC(=O)NC2)s1 58209629 JWNRBIRTOYUHAR-ZCFIWIBFSA-N 255.303 0.247 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)Nc1ccccn1 44969845 UMPGRIKWEIDVDU-LLVKDONJSA-N 264.329 0.924 0 40 CCAB O=C(c1ccccn1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 58305620 VNTMNHRQDQNDAL-LLVKDONJSA-N 280.349 0.873 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)[C@@H]1CCS(=O)(=O)C1 48263317 RTKSMKCQFLHDRF-GHMZBOCLSA-N 275.370 0.306 0 40 CCAB O=C1CN(NC(=O)CC(C2CC2)C2CC2)C(=O)N1 49168316 SNHNFCDRRZKOPH-UHFFFAOYSA-N 251.286 0.396 0 40 CCAB C[C@H](NC(=O)Nc1nncs1)C(=O)NCC(F)(F)F 49357504 LCQAUYRHSDYQFF-BYPYZUCNSA-N 297.262 0.727 0 40 CCAB CC(NC[C@@H]1CCCO1)=C1C(=O)N(C)C(=O)N(C)C1=O 18165143 VZQIZMKHUZTELQ-VIFPVBQESA-N 281.312 0.079 0 40 CCAB CCOc1nnc(CN2CCN(CCOC)CC2)s1 69973182 STCFAQFPINLLIG-UHFFFAOYSA-N 286.401 0.701 0 40 CCAB NC(=O)[C@H]1COCCN1CCc1ccc2c(c1)CCO2 92229640 XBMGTJMOOLPZQI-CYBMUJFWSA-N 276.336 0.350 0 40 CCAB CC(C)[C@@H](CO)NC(=O)c1ccc2c(c1)NC(=O)CO2 92403522 OZJXZDXNDFXQIZ-LLVKDONJSA-N 278.308 0.764 0 40 CCAB CC(C)COC(=O)C[C@H]1C(=O)NCCN1C(=O)C(C)C 8905536 PRBXUVCLCKGKDG-NSHDSACASA-N 284.356 0.559 0 40 CCAB Cc1cn2nc(N3CCNC(=O)C[C@H]3C)sc2n1 71889409 AOUJOTNFYWBPKR-MRVPVSSYSA-N 265.342 0.814 0 40 CCAB CC(=O)N[C@H](C)C(=O)NCc1cccc(CO)c1 71353762 SQYSLGNIMRONSE-SECBINFHSA-N 250.298 0.320 0 40 CCAB C[C@H]1CCCN(C[C@H](O)CN2CCCNCC2)C1 64875845 ZXIHTBNZNMQKRU-UONOGXRCSA-N 255.406 0.375 0 40 CCAB Cn1cc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)cn1 71799314 ZGAGGOGYXGQUKD-HUUCEWRRSA-N 294.399 0.250 0 40 CCAB O=CN1CCN(C(=O)Cc2ccccc2C(=O)O)CC1 72401278 NESQIXGHGIBHFF-UHFFFAOYSA-N 276.292 0.228 0 40 CCAB O=C(c1cn2cccnc2n1)N1CCN(C2CC2)C(=O)C1 84614944 KWGFOOXJYWJFDT-UHFFFAOYSA-N 285.307 0.176 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCN(C(=O)[C@H]2C[C@@H]2C)CC1 78878594 KTTRWBAITJZJOL-ONGXEEELSA-N 276.340 0.659 0 40 CCAB Cc1nc(N)sc1S(=O)(=O)N1CCOCC1 68984704 OEQBHZISLOTOGE-UHFFFAOYSA-N 263.344 0.055 0 40 CCAB CC(C)C(=O)NCCn1nc(-c2ccccn2)n(C)c1=O 38533244 YPKCEJASRAPOJY-UHFFFAOYSA-N 289.339 0.416 0 40 CCAB Cc1n[nH]c(=O)nc1SCC(=O)NCc1ccccc1 31773540 CPUVPPOSUDJFGZ-UHFFFAOYSA-N 290.348 0.882 0 40 CCAB Cc1nc([C@@H]2CCN2C(=O)CO)cc(N2CCCC2)n1 72387433 WVERLKJMXOZISZ-LBPRGKRZSA-N 276.340 0.651 0 40 CCAB NC(=O)C[C@H](N)C(=O)NCCc1cccc(Cl)c1 40832676 YGCMFXWWELOTAO-JTQLQIEISA-N 269.732 0.201 0 40 CCAB CN(CC(=O)N1CCCC1)Cc1nnnn1C1CC1 44073646 KNPCOZJXNKLRGS-UHFFFAOYSA-N 264.333 0.062 0 40 CCAB CC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCNC2 96238234 POGSQTDPGMDDBO-ZDUSSCGKSA-N 279.365 0.675 0 40 CCAB CCN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O 96046760 VJWGKKGTQRMKMH-UHFFFAOYSA-N 286.397 0.813 0 40 CCAB CN([C@@H]1CCN(c2ccccc2)C1=O)S(C)(=O)=O 98010311 HMKXTAHMWHXAGG-LLVKDONJSA-N 268.338 0.683 0 40 CCAB COCCN1CC2(CCN(C(C)=O)CC2)C[C@@H]1COC 96208629 WSNYZPNAWAIRSC-CQSZACIVSA-N 284.400 0.982 0 40 CCAB CC(C)(C)NC(=O)Cn1ccnc1S(C)(=O)=O 96447805 ICZYTSDBCQXVFQ-UHFFFAOYSA-N 259.331 0.201 0 40 CCAB Cn1ccc(C(=O)NCC(=O)NCc2ccccc2)n1 96192351 DKJCLSFYBJRPOW-UHFFFAOYSA-N 272.308 0.466 0 40 CCAB CC[C@@H](C)N(C)C(=O)c1nc2c(o1)CN(CCO)C2 96254376 KEHFZQNBEZCEHZ-SECBINFHSA-N 267.329 0.853 0 40 CCAB O=C1NC(=O)C(C[C@H]2CCCN3CCCC[C@H]23)C(=O)N1 247722755 BWZHSNHPRZBXPZ-MWLCHTKSSA-N 279.340 0.623 0 40 CCAB C[C@@]1(C(N)=O)CN(S(=O)(=O)c2cccs2)CCO1 257325919 WVAKYYPYBZDUPJ-JTQLQIEISA-N 290.366 0.013 0 40 CCAB O=C(O)c1ccc(N/C=c2\sc3ncnn3c2=O)cc1 256027772 AULQCNUXFDGXPH-UITAMQMPSA-N 288.288 0.418 0 40 CCAB O=C(CCn1ccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 257274369 NKSXKJWRBZAPBF-JSGCOSHPSA-N 279.340 0.416 0 40 CCAB CNC(=O)CN1CCC(c2nccnc2CN(C)C)CC1 257341764 ZLXDMGBTUUAMBA-UHFFFAOYSA-N 291.399 0.464 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)CCn2cccc2)[C@@H]1O 585285309 NXHMZSACGORKHH-BZPMIXESSA-N 282.340 0.017 0 40 CCAB O=C(NC1CC1)c1nc(N2CCOCC2)ncc1Cl 42127482 LEAOQYUDOYKAQB-UHFFFAOYSA-N 282.731 0.859 0 40 CCAB COc1ccc(CCNC(=O)c2cn(C)nn2)cc1 41511644 AIKYXVBCAJDQRI-UHFFFAOYSA-N 260.297 0.796 0 40 CCAB COc1ccc(B(O)OC(C)(C)C(C)(C)O)cn1 169917529 UZRFVZNCZBNWJM-UHFFFAOYSA-N 253.107 0.344 0 40 CCAB in-vitro COC[C@H](O)CN(C)C[C@@H](O)c1cccc(F)c1 195530859 QYRDPUZFLMJLPS-CHWSQXEVSA-N 257.305 0.798 0 40 CCAB O=C(CN1CC[C@H](N2CCOCC2)C1)NC1CCCC1 84543866 ZSWTYSRZSGXOKC-AWEZNQCLSA-N 281.400 0.452 0 40 CCAB NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 5925092 PMNNJWNEWDGYIV-UHFFFAOYSA-N 284.322 0.438 0 40 CCAB in-vivo Cc1nc(N2CCNCC2)cc(-n2cnc(C)c2C)n1 206580561 XJRCLDCKKVPNKF-UHFFFAOYSA-N 272.356 0.997 0 40 CCAB Cc1cnc([C@H]2CCN(C(=O)CCC(=O)O)C2)[nH]1 205707171 KTNBQQPCXCQZFO-VIFPVBQESA-N 251.286 0.899 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)Cc2ccccc2)[C@@H]1O 643586000 MRDPSRSIFWYLKT-MCIONIFRSA-N 251.326 0.893 0 40 CCAB Cc1nccc(O[C@@H]2CCN(S(=O)(=O)C3CC3)C2)n1 575611103 AFRYUPOCZKQVJI-SNVBAGLBSA-N 283.353 0.730 0 40 CCAB COC(CNC(=O)C(=O)NCCC1=CCCCC1)OC 38717819 XYWBVDZZWMJKFA-UHFFFAOYSA-N 284.356 0.728 0 40 CCAB COc1ccnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C 9571619 HMIMAUFUYVMKAJ-UHFFFAOYSA-N 298.302 0.547 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)Nc1ccon1 575618550 COGFDTKFWPZMIS-UHFFFAOYSA-N 260.253 0.747 0 40 CCAB O=C(C1CN(c2ccc(F)cn2)C1)N1CCOCC1 2298183983 VXYFBIYCSNOTJI-UHFFFAOYSA-N 265.288 0.516 0 40 CCAB CC(=O)Oc1ccc(C(=O)NCCN2CCOCC2)cc1 19848289 QBMWQZOKJCREOS-UHFFFAOYSA-N 292.335 0.674 0 40 CCAB COC(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)OC 102664798 VVRYFXRFCKXZRW-OINDSLJFSA-N 251.282 0.412 0 40 CCAB CCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 558392 AUACYBFZMWBVTG-UHFFFAOYSA-N 294.315 0.959 0 40 CCAB CCCn1nnc(NC(=S)NC(=O)c2ccco2)n1 568947 VRYJLCJUIYASJL-UHFFFAOYSA-N 280.313 0.803 0 40 CCAB COCCn1nc(C(=O)Nc2ccccn2)ccc1=O 40467845 XRKGFHVKRHWTBT-UHFFFAOYSA-N 274.280 0.537 0 40 CCAB C[C@@H](CNC(=O)C(F)(F)F)NC(=O)C(F)(F)F 3160115 DNXURXDQCMRUFA-VKHMYHEASA-N 266.141 0.732 0 40 CCAB CCc1ccc(C(=O)N2CCN(C(=O)COC)CC2)o1 40542350 ODLNJIODYGAZMV-UHFFFAOYSA-N 280.324 0.773 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NC[C@@H]1CCCO1 4476517 QLPFCVOKIOZXPQ-WOPDTQHZSA-N 268.357 0.977 0 40 CCAB CCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 6497061 YFDCWUFYYJGINT-UHFFFAOYSA-N 286.353 0.452 0 40 CCAB O=C(NC[C@H]1CCCN1)c1cccc2c1OCCO2 53254248 GKZQVWCETDBHGS-SNVBAGLBSA-N 262.309 0.940 0 40 CCAB CS[C@H](C)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 32659502 WOBKPDNOQLNZHL-SECBINFHSA-N 294.380 0.708 0 40 CCAB Cc1c(N(C)C(=S)NN)c(=O)n(-c2ccccc2)n1C 497409 HGLDNEFBTKQMNL-UHFFFAOYSA-N 291.380 0.669 0 40 CCAB Cc1ccn(CCc2nc3c4cnn(C)c4ncn3n2)n1 2800023 HVXYFGFHQUZYDI-UHFFFAOYSA-N 282.311 0.759 0 40 CCAB CC(C)N1CCC(NC(=O)c2nn(C)cc2C(=O)O)CC1 12397552 CRGDSXMEHFCKHR-UHFFFAOYSA-N 294.355 0.721 0 40 CCAB CCc1nc(CN2CCN(CCO)CC2)cs1 42626090 NGWHROZGUGKJHQ-UHFFFAOYSA-N 255.387 0.815 0 40 CCAB C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccc2c(c1)COC2 107142668 LBJVZMBXQFKYIF-QMTHXVAHSA-N 296.392 0.945 0 40 CCAB CCOCCCNC(=O)Cn1nnc2ccccc21 28224685 CQTVXQNXFSRSQT-UHFFFAOYSA-N 262.313 0.974 0 40 CCAB Cc1ccccc1CNC(=O)CN1C[C@@H](C)[C@@H](O)C1 108153111 GTPQTKSSRKKRNQ-OCCSQVGLSA-N 262.353 0.924 0 40 CCAB Nc1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCCC2 61957868 KBFLNPWQFJBKNI-MRVPVSSYSA-N 255.343 0.704 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1cccc(F)c1 7513721 GQQFUNAISMGURV-UHFFFAOYSA-N 266.228 0.534 0 40 CCAB CN1C[C@@H](NS(=O)(=O)c2cccc(Cl)c2)CC1=O 58265374 HTYLOSLTGKJDCY-VIFPVBQESA-N 288.756 0.849 0 40 CCAB CC(C)CNS(=O)(=O)c1ccc(OCC(N)=O)cc1 409201548 WGXGQMPUCIKAER-UHFFFAOYSA-N 286.353 0.485 0 40 CCAB COc1ccc([C@H](O)CNC(=O)NCc2cc[nH]n2)cc1 48278599 JMAQYKPDPIVXTQ-CYBMUJFWSA-N 290.323 0.951 0 40 CCAB O=C1CN(C(=O)CCCOCCc2ccccc2)CCN1 48315585 OFQALWLZZHNCKZ-UHFFFAOYSA-N 290.363 0.984 0 40 CCAB Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)NC1=O 17209504 DYQCKAHLRGVTGH-UHFFFAOYSA-N 273.292 0.340 0 40 CCAB O=C(NC1CC1)[C@@H]1CCCN(CC(=O)N2CCCCC2)C1 65251998 BLWJRTQPYUDYPB-CYBMUJFWSA-N 293.411 0.990 0 40 CCAB CCc1nnc2ccc(N3CCC[C@H](C(N)=O)C3)nn12 65564996 USOUIDVHAQZPNM-VIFPVBQESA-N 274.328 0.388 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2cnn(C(C)(C)C)c2)CC1 70040893 SZMOHHAYURAFSL-LBPRGKRZSA-N 294.399 0.777 0 40 CCAB Cn1ncc2c(=O)n(CC(=O)Nc3cccnc3)cnc21 14213372 CYOXLHUZASVCEX-UHFFFAOYSA-N 284.279 0.164 0 40 CCAB O[C@H]1C[C@H]2CCN3Cc4cc5c(cc4[C@@H]([C@@H]1O)[C@@H]23)OCO5 14887535 VJILFEGOWCJNIK-WOYGGGPOSA-N 289.331 0.829 0 40 CCAB CC(C)n1nccc1NC(=O)CN1C(=O)NC(C)(C)C1=O 8342606 QVISZPMQSZUALR-UHFFFAOYSA-N 293.327 0.733 0 40 CCAB CC(=O)Nc1ccc(N[C@@H]2CC(=O)N(C)C2=O)cc1 8774792 OQKYMKGEYQIEOS-LLVKDONJSA-N 261.281 0.814 0 40 CCAB CS[C@@]1(N2CCCCCC2)NN=C(C)C(=O)N1 19912505 HKLUBYQESKCGGL-LLVKDONJSA-N 256.375 0.932 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)CC2(N)CCC2)C1 94294611 DNMJGBFGGINXEZ-LLVKDONJSA-N 253.346 0.385 0 40 CCAB CC(C)N1CCN(C(=O)NCc2cc[nH]n2)CC1 89885198 DFHBEQDLGDGVDQ-UHFFFAOYSA-N 251.334 0.645 0 40 CCAB O=C(NC[C@]1(O)CCCc2ccccc21)c1ccc(=O)[nH]n1 72273431 FHTLUWPYTXONGI-MRXNPFEDSA-N 299.330 0.724 0 40 CCAB O=C(NC[C@@H]1CCCO1)N1CCC[C@@H](N2CCCC2=O)C1 72278022 GPBXBCOFTZUGBR-OLZOCXBDSA-N 295.383 0.962 0 40 CCAB COCC(=O)N1CC[C@H](n2cc(C(=O)O)cn2)C1 72343587 DDCSPCGDBGYDSF-VIFPVBQESA-N 253.258 0.001 0 40 CCAB Cc1n[nH]c([C@@H]2CN(CCOCC3CC3)CCO2)n1 76048005 SQIKDVJQCWWXDA-LBPRGKRZSA-N 266.345 0.913 0 40 CCAB O=C1CNC(=O)N1Cc1ccc2c(c1)OCCCO2 97232033 OVFAPKGHSOQVMY-UHFFFAOYSA-N 262.265 0.900 0 40 CCAB CCNC(=O)[C@H]1CCCN(c2nccn(C3CC3)c2=O)C1 95464262 XUHBLOZMZZJKTR-NSHDSACASA-N 290.367 0.931 0 40 CCAB Cn1cc(C(=O)NCCOc2ccc(F)cc2)nn1 38489054 SQQMKWSGIGUGPZ-UHFFFAOYSA-N 264.260 0.763 0 40 CCAB O=C(NCc1cccnc1)c1ccc(-n2cccn2)nn1 70637503 RSMZVGSQIBJVBI-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)C[C@@H](C)O1 32726809 DDMBQBDKPCYVSL-OUAUKWLOSA-N 266.341 0.633 0 40 CCAB COC(=O)c1ccccc1S(=O)(=O)N1CCNCC1 37465128 YZJDOMMGNRDRHJ-UHFFFAOYSA-N 284.337 0.067 0 40 CCAB CCN(CC(=O)N(C)C)[C@@H](C)CS(=O)(=O)CC 79091289 AFYRIHSSVUQQAP-JTQLQIEISA-N 264.391 0.220 0 40 CCAB Cc1cc(CN2CCCN(S(=O)(=O)C3CC3)CC2)no1 369673441 FWGVRAKSKBWTBW-UHFFFAOYSA-N 299.396 0.983 0 40 CCAB CNC(=O)Cc1noc(C(=O)NCc2ccccc2)n1 44901923 QGEFWGDYWXAFQK-UHFFFAOYSA-N 274.280 0.288 0 40 CCAB Cc1nc(OCC(=O)N2CCCC2)cc(-n2cccn2)n1 85471916 QSRPTHSFXNDKEB-UHFFFAOYSA-N 287.323 0.972 0 40 CCAB CN(C)CCCNC(=O)c1nc(-c2cnccn2)no1 44122378 BDTWPZCMKUHGMU-UHFFFAOYSA-N 276.300 0.208 0 40 CCAB O=C1NC(=O)[C@]2(CCN(c3ncnc4ccsc34)C2)N1 605697593 OAEOFNTYWICVGP-GFCCVEGCSA-N 289.320 0.480 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(Cc3cc(C)on3)C[C@@H]2O1 96043223 VHTOKPZJYWOMRP-UHTWSYAYSA-N 279.340 0.708 0 40 CCAB O=C([C@@H]1CCc2n[nH]c(=O)cc2C1)N1CCCCC1 96531447 AFIGAUSMMHNVCT-SNVBAGLBSA-N 261.325 0.887 0 40 CCAB Cn1cc(CNC[C@@H]2OCCc3cn(C)nc32)cn1 96044267 CTDAPLJDKQBGHK-LBPRGKRZSA-N 261.329 0.557 0 40 CCAB CCN(CC)C[C@@H]1OC[C@@H](NC(=O)NC2CCC2)[C@H]1O 514288952 LOWLUSQXCREYOZ-FRRDWIJNSA-N 285.388 0.308 0 40 CCAB biogenic,in-vitro COC(=O)[C@@H](C)CN(C)c1c(C)c(C)nc2ncnn12 96482650 NIFBNFXGDHGVJO-QMMMGPOBSA-N 277.328 0.986 0 40 CCAB CN1CC[C@]2(CCCN(S(=O)(=O)C3CC3)C2)C1=O 96223820 UUBMLYFYNIQAKZ-LBPRGKRZSA-N 272.370 0.423 0 40 CCAB Cn1c(=O)n(CCC(=O)O)c(=O)c2sccc21 96515922 CLAHCXUXIJHRQE-UHFFFAOYSA-N 254.267 0.236 0 40 CCAB CC(=O)N1CCc2onc(C(=O)NC(C)C)c2C1 96254335 KPLHHAJYYKMPSP-UHFFFAOYSA-N 251.286 0.717 0 40 CCAB CN1C[C@H](NC(=O)C2CCCCC2)[C@H](C(N)=O)C1 257239931 HRKDVLSRNWPYBY-MNOVXSKESA-N 253.346 0.098 0 40 CCAB CO[C@H]1CN(C(=O)c2cc[nH]n2)CC[C@@]12CCCO2 257329997 XMILJNYVJCROMC-AAEUAGOBSA-N 265.313 0.820 0 40 CCAB CN(C)C[C@@]1(O)CCCN(C(=O)C2CCNCC2)CC1 257337332 YSJOBSVAEWFORK-OAHLLOKOSA-N 283.416 0.291 0 40 CCAB CC(C)C(=O)N1CCC[C@]1(C(N)=O)c1cnccn1 257224528 FCECITXTTCBZEK-CYBMUJFWSA-N 262.313 0.436 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)CCC(=O)O 299803703 ULXBSPGUXOXVQB-POYBYMJQSA-N 277.273 0.190 0 40 CCAB CC(C)N1C[C@@]2(COCCN(c3cnccn3)C2)CC1=O 585104815 ULHFIIRSDVFIKI-OAHLLOKOSA-N 290.367 0.940 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(Cc2nccn2C)C1 585277436 WNPPSNICMYEAPT-CQSZACIVSA-N 280.372 0.273 0 40 CCAB C[C@H](C(=O)NC1CC1)S(=O)(=O)c1ccc(O)cc1 49489303 FQCACOXGOVCUNP-MRVPVSSYSA-N 269.322 0.833 0 40 CCAB CC(C)CCC(=O)NCCS(=O)(=O)N1CCOCC1 51985078 WYBUUAQNCZWQOZ-UHFFFAOYSA-N 292.401 0.201 0 40 CCAB c1cnnc(N2CCC[C@H](NCc3cc[nH]n3)C2)c1 70015532 VJCMQWFRBMWPJP-LBPRGKRZSA-N 258.329 0.958 0 40 CCAB Cc1ccc(OCC(=O)N2CCOC[C@@H]2C(=O)O)cc1C 88374272 HURJHUZBNPXAFO-CYBMUJFWSA-N 293.319 0.994 0 40 CCAB O=C1CC[C@H](C(=O)Nc2cnn([C@H]3CCOC3)c2)N1 96122987 QJUVPIJMUAHIPE-VHSXEESVSA-N 264.285 0.062 0 40 CCAB COC(=O)[C@@H]1CC(=O)N([C@@H](C)C(=O)OC(C)(C)C)C1 200758234 AFNCIWZDLRWNBZ-DTWKUNHWSA-N 271.313 0.738 0 40 CCAB CCOC(=O)CNC(=O)c1nn(C)cc1Br 2738668 PYQIRPOSLYUBME-UHFFFAOYSA-N 290.117 0.476 0 40 CCAB CC(C)CNC(=O)c1c(O)nc2ccccn2c1=O 9830193 GYZJHVIDWYMMDC-UHFFFAOYSA-N 261.281 0.786 0 40 CCAB O=C(O)[C@H]1CCCCN1S(=O)(=O)c1cccnc1 19514120 CGRJJDKNMJVXPK-SNVBAGLBSA-N 270.310 0.709 0 40 CCAB C[C@]12C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)[C@H]1[C@H]1CC[C@@H]2C1 5368428 IMQHUQOKEOPGQU-IEUWZBGXSA-N 290.319 0.213 0 40 CCAB C/C=C/C1=C(Cl)[C@H](O)[C@H](Cl)[C@@]1(O)C(=O)OC 14947716 NOCLOSXSSSZXNK-PCRAHQCBSA-N 267.108 0.941 0 40 CCAB biogenic,in-vitro Cn1ccnc1CNC(=O)Cn1c(=O)n(C)c2ccccc21 19291512 ZEVMWYDEBAUDHS-UHFFFAOYSA-N 299.334 0.390 0 40 CCAB Cc1nnc(CN2CCC[C@H](NC(=O)C3CC3)C2)n1C 1889073515 FKUOYZRGFRPKIC-LBPRGKRZSA-N 277.372 0.614 0 40 CCAB O=C(NC1CCN(c2ncccn2)CC1)[C@H]1C[C@H]1C(=O)O 37793189 RZAQGAWCOOOPEQ-WDEREUQCSA-N 290.323 0.282 0 40 CCAB COc1ccccc1CNC(=O)CN1CCOCC1 21822339 BQNGFBBIOSQTIP-UHFFFAOYSA-N 264.325 0.644 0 40 CCAB CCCNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1 5352229 PCLRYMYUUSSJCW-JTQLQIEISA-N 270.329 0.315 0 40 CCAB CCS(=O)(=O)NCCNc1cc(-n2cccc2)ncn1 96024993 XTMNJNZHLOIYJT-UHFFFAOYSA-N 295.368 0.619 0 40 CCAB Nc1cc(F)ccc1C(=O)OCC(=O)NC1CC1 7374559 QYCIFOTUMVFGCK-UHFFFAOYSA-N 252.245 0.843 0 40 CCAB CC1CCN(C(=O)[C@@H](C)Sc2nc(N)nc(N)n2)CC1 11233395 KZUXNQDNIDRBMO-MRVPVSSYSA-N 296.400 0.775 0 40 CCAB CCOC(=O)C1=CN=C(S)N[C@@]1(O)C(F)(F)F 100642807 MWXFCSHALQNJMG-ZETCQYMHSA-N 270.232 0.573 0 40 CCAB NC(=O)[C@H]1CN(C(=O)NCCC2=CCCCC2)CCO1 51675235 WMDDXJOJUATQHQ-GFCCVEGCSA-N 281.356 0.773 0 40 CCAB NC(=O)c1c[nH]nc1NC(=S)NCc1ccccc1 6383033 KMEVRKSZWXRKBT-UHFFFAOYSA-N 275.337 0.995 0 40 CCAB CCNc1cc2c(nn1)CCN(C(=O)c1nccnc1N)C2 69876376 VDZYHDPUVCVRPI-UHFFFAOYSA-N 299.338 0.479 0 40 CCAB Cc1cc(N(C)C)nc(N2CCN(C[C@@H](C)O)[C@@H](C)C2)n1 106906080 PPSOJJOAYZYLJI-QWHCGFSZSA-N 293.415 0.742 0 40 CCAB Cc1ccc(C(=O)N2CCO[C@H](C(=O)O)C2)s1 43700562 CVENTMMQLDWNLT-QMMMGPOBSA-N 255.295 0.982 0 40 CCAB O=C(COc1ccccc1F)NCCN1CCOCC1 27772764 CQCMXLQLGNUWFF-UHFFFAOYSA-N 282.315 0.653 0 40 CCAB CS(=O)(=O)NCCCNC(=O)c1ccc2c(c1)CCO2 44908733 FTEZQHYCOLNNGJ-UHFFFAOYSA-N 298.364 0.291 0 40 CCAB CNC(=O)c1ccc(CN(C)C(=O)[C@@H]2C[C@@H]2C(=O)O)cc1 37830934 PBPIREDYNJXSLI-NEPJUHHUSA-N 290.319 0.725 0 40 CCAB O=c1nc(NCc2nc3ccccc3[nH]2)c(O)c[nH]1 67351100 XKWDMQBLKIHZBQ-UHFFFAOYSA-N 257.253 0.964 0 40 CCAB CC(C)CNC(=O)CSc1nc(N)cc(N)n1 3524860 GGGNFRXDCXCUQR-UHFFFAOYSA-N 255.347 0.505 0 40 CCAB COc1nonc1NC(=O)[C@@](F)(OC)C(F)(F)F 3616867 GGGHZLIQDKNXAS-ZCFIWIBFSA-N 273.142 0.891 0 40 CCAB COCCNC(=O)COCC(=O)Nc1ccc(F)cc1 13844826 FAPPDDRWCMXZNX-UHFFFAOYSA-N 284.287 0.543 0 40 CCAB C[C@@H]1CN(C(=O)CSc2n[nH]c(N)n2)C[C@@H](C)O1 6680184 ODCKYHRUPCXZEA-RNFRBKRXSA-N 271.346 0.115 0 40 CCAB Cn1nccc1C(=O)OCC(=O)NCc1ccccc1 4734998 VXOQEFUYFSTIKA-UHFFFAOYSA-N 273.292 0.893 0 40 CCAB COC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O 20763118 OIJSCQAUXUYYIA-UHFFFAOYSA-N 278.264 0.587 0 40 CCAB biogenic O=C(Cc1n[nH]c(=O)[nH]1)N1CCO[C@H](c2ccccc2)C1 19148468 RLCRXPRZRCKJHZ-NSHDSACASA-N 288.307 0.241 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)C[C@H]2C=CCC2)CC1 71881860 XSBDSLZVZFNKQT-GJZGRUSLSA-N 296.411 0.884 0 40 CCAB Cc1nc(CN2CCN(c3ncc(F)cn3)CC2)n[nH]1 96005704 RZYUTTPFSAIDPH-UHFFFAOYSA-N 277.307 0.364 0 40 CCAB Cc1ccc(C(=O)NC[C@@H](C)Cn2cccn2)c(=O)[nH]1 75123961 AJYGGHUEPSNQRQ-SNVBAGLBSA-N 274.324 0.946 0 40 CCAB Cc1cc(S[C@H]2CCOC2=O)n2ncnc2n1 19853496 AHHWEUNFAUMHNR-ZETCQYMHSA-N 250.283 0.840 0 40 CCAB Cc1cc(=O)[nH]c(SCC(=O)Nc2nncs2)n1 9805337 CHWVXNRUHULFBA-UHFFFAOYSA-N 283.338 0.661 0 40 CCAB C[C@@H]1OCC[C@@H]1C(=O)N[C@H](C(N)=O)c1ccc(F)cc1 97147055 ZFXJPDSIJLPECP-UWJYBYFXSA-N 280.299 0.893 0 40 CCAB CN1CCN(CCCNC(=O)c2ncccc2O)CC1 97141353 CNLOBBXFEVDWHN-UHFFFAOYSA-N 278.356 0.155 0 40 CCAB COc1cc(CNCCC(N)=O)c2c(c1)C[C@@H](C)O2 95452867 LEWCHJZXMSYHPN-SECBINFHSA-N 264.325 0.984 0 40 CCAB Nc1c(NCCn2ccnc2)ncnc1-n1cccn1 95939849 BPKWJVLLGXLCMD-UHFFFAOYSA-N 270.300 0.553 0 40 CCAB COc1ccc(OC)c(/C=C/C(=O)NCCO)c1 62714608 JREUQZJEHOMNJF-ZZXKWVIFSA-N 251.282 0.826 0 40 CCAB CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 32598147 LJEHSBLFHWWTIE-QCMRWSPLSA-N 263.293 0.747 0 40 CCAB CCN1CCC2(CC1)NC(=O)c1ccccc1-n1nnnc12 35606410 JUCQZDLVJYPYAU-UHFFFAOYSA-N 298.350 0.717 0 40 CCAB Cc1oc(CNC(=O)c2ccnn2C)cc1C(=O)O 38059881 VSHORSVDRFGKCA-UHFFFAOYSA-N 263.253 0.950 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCCn1ccnc1 43946506 UWRHPEPPYNOURB-UHFFFAOYSA-N 297.318 0.479 0 40 CCAB CCc1cc(C(=O)N2CCC(NC)CC2)n(C)n1 90125033 OWLLLBZGTHUBGE-UHFFFAOYSA-N 250.346 0.807 0 40 CCAB Cc1noc([C@@H]2CN(S(C)(=O)=O)Cc3ccnn3C2)n1 96188873 AJBXNVVFBFXUPC-SECBINFHSA-N 297.340 0.134 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)N(C)C)CC2 96087600 QHZXJRGXWBDXLJ-SECBINFHSA-N 255.318 0.038 0 40 CCAB CC[C@H](C)NC(=O)N1Cc2[nH]nc(COCCO)c2C1 96094733 HHTOERCHZIUQPI-VIFPVBQESA-N 282.344 0.742 0 40 CCAB CS(=O)(=O)[C@H](CO)[C@H](N)c1cccc(Cl)c1 96525027 KGXFGOVWDFEKDM-NXEZZACHSA-N 263.746 0.745 0 40 CCAB N[C@H]1CCN(c2cc(C(F)(F)F)nc3ncnn23)C1 96515947 LISRHVVYEUFYLD-LURJTMIESA-N 272.234 0.681 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3ccco3)[C@@H]2C1 96081387 WCRJTTPRKGWWIH-VHSXEESVSA-N 284.337 0.386 0 40 CCAB CNC(=O)CN1CCN(C(C)=O)[C@@H](c2ccccc2)C1 257336433 YOJOLYOPTXZAKB-CQSZACIVSA-N 275.352 0.638 0 40 CCAB Cc1ccnc([C@H]2CCN(C(=O)Cn3cccn3)C2)n1 257253203 JXXUXQYTZKPPLV-LBPRGKRZSA-N 271.324 0.998 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(Cc2ncc[nH]2)C1 257311026 UHPYWXUWAJFUNW-VIFPVBQESA-N 295.368 0.526 0 40 CCAB O=C(/C=C/c1cnc[nH]1)N1CC[C@]2(CCCO2)[C@H](O)C1 585291257 NYDHDIIXNIJCCK-SDEBIZQBSA-N 277.324 0.565 0 40 CCAB CN1C[C@H](CO)CC12CN(C(=O)c1ccco1)C2 585093783 FWMBJCKJIPRPOJ-SNVBAGLBSA-N 250.298 0.418 0 40 CCAB O=C1CN(c2ncccc2Br)CCN1 42376213 GQZWNTLTXHUBKW-UHFFFAOYSA-N 256.103 0.780 0 40 CCAB Cc1cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)no1 42752080 BTBYFGCIOYOZMF-UHFFFAOYSA-N 287.341 0.091 0 40 CCAB O=C1C[C@@H](NC(=O)c2ccc(Cl)cc2)C(=O)N1 100918959 MDBWIEUHELXSEL-MRVPVSSYSA-N 252.657 0.485 0 40 CCAB CC(C)Cc1cc(C(=O)NCC2(O)CCOCC2)[nH]n1 75228365 GCYZAKBVNFSFHI-UHFFFAOYSA-N 281.356 0.880 0 40 CCAB CCOCC(=O)N1CCC(Oc2ncccn2)CC1 85557094 ZGQFNSULUUXSSU-UHFFFAOYSA-N 265.313 0.883 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)COCc1ccccc1 88375431 YDDXZEDEFWNKCC-GFCCVEGCSA-N 279.292 0.515 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2CN(C(=N)N)C[C@@H]2C1 1888940426 LRTVXPLELBXLNS-RKDXNWHRSA-N 254.334 0.679 0 40 CCAB CN(CCNCCOCCO)C(=O)OC(C)(C)C 230505069 RZZQCIBGHFVPJC-UHFFFAOYSA-N 262.350 0.452 0 40 CCAB Cc1cc(C)c(S(=O)(=O)NNC(=N)N)c(C)c1 13808164 RHPCJMXSEZMKKO-UHFFFAOYSA-N 256.331 0.288 0 40 CCAB O=C([C@@H]1C[C@H]2C=C[C@H]1C2)N1CC[C@H](N2C(=O)COC2=O)C1 225702735 PGOJJLRIHFWPED-FIQHERPVSA-N 290.319 0.778 0 40 CCAB CN(C)C(=O)CNC(=O)[C@H]1Cc2cc(Cl)ccc2O1 8402200 YSTRHBOJTMZTCH-LLVKDONJSA-N 282.727 0.848 0 40 CCAB COC(=O)CNC(=O)COc1ccc(F)cc1F 29075306 QESAPYYSQNRUPX-UHFFFAOYSA-N 259.208 0.633 0 40 CCAB COc1cc(C=c2sc3n(c2=O)CCN=3)ccc1O 585680292 BBNUSVSLJLUGFJ-UHFFFAOYSA-N 276.317 0.086 0 40 CCAB Cc1cc(C(=O)Nc2cccc3c2C(=O)NC3=O)nn1C 9122123 ALCUKCYTNFBNMT-UHFFFAOYSA-N 284.275 0.864 0 40 CCAB CCOC(=O)CSCC(=O)N1C[C@@H](C)O[C@H](C)C1 40456843 QGCYPAKTDSDTAJ-NXEZZACHSA-N 275.370 0.919 0 40 CCAB OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O 1319807 PGEULCIODBNODW-LYFYHCNISA-N 270.676 0.120 0 40 CCAB COCCOc1ccc(NC(=O)[C@@H]2CCC(=O)NC2)cn1 69349475 YHGKOLLYNZBCRP-SNVBAGLBSA-N 293.323 0.572 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N[C@H](C)CN1CCOCC1 20608341 LUVRJWXUJBGBDX-SNVBAGLBSA-N 280.372 0.487 0 40 CCAB CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@@H](O)[C@H]2O1 4543888 NFHXOQDPQIQPKT-ARHDFHRDSA-N 260.286 0.377 0 40 CCAB C[C@@H](CCc1ccccc1)N(C[C@H](O)CO)C[C@H](O)CO 6200923 PDMNKRKXSRNWIZ-BPUTZDHNSA-N 297.395 0.016 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccccc1F 8078586 DVLMWYYFKXYECD-MRVPVSSYSA-N 254.261 0.651 0 40 CCAB CCCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1 32895325 OWXVLPFGUKDHLL-UHFFFAOYSA-N 292.382 0.412 0 40 CCAB CC(C)CNC(=O)NC(=O)CS[C@@H](C)C(=O)O 32909981 QZFYJOQTIMWGSQ-ZETCQYMHSA-N 262.331 0.675 0 40 CCAB O=C(Nc1ccc2c(c1)OCO2)Nc1c[nH]c(=O)[nH]c1=O 9607520 UPSCZNWHOFQXKA-UHFFFAOYSA-N 290.235 0.436 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)/C=C/c1ccc(F)cc1 19430768 SDLSFNVVWHPYMT-ZBWCZXCSSA-N 279.267 0.885 0 40 CCAB O=C(O)CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 12390909 WSGYAWVPVSKVDA-SNVBAGLBSA-N 276.292 0.630 0 40 CCAB COC(=O)C1=C(C(=O)OC)NC=C2CCCC2=N1 104268682 MEBNTNJRSCNNHD-UHFFFAOYSA-N 250.254 0.656 0 40 CCAB Nc1nccnc1C(=O)NCc1ccc(N2CCCC2)nc1 23101563 DEEZDDLDRWHTTR-UHFFFAOYSA-N 298.350 0.984 0 40 CCAB CC(C)C[C@@H](NS(C)(=O)=O)C(=O)Nc1cnn(C)c1 42752795 SFLKWWCZGOHHMV-SNVBAGLBSA-N 288.373 0.323 0 40 CCAB Nc1nccnc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 23342842 TUEFVFXPNGQKRW-UHFFFAOYSA-N 285.263 0.642 0 40 CCAB CN(CCOc1ccc(Cl)cc1)C(=O)[C@H]1C[C@H](O)CN1 37799228 PXHYSOSCUYXWHK-WCQYABFASA-N 298.770 0.900 0 40 CCAB Cc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)cc1 27973751 FLHVABGNRJJWKZ-UHFFFAOYSA-N 285.369 0.672 0 40 CCAB CCOCCN1CCN(CC(=O)N2CCCC2)CC1 57620219 IMEVESWXNUIGAZ-UHFFFAOYSA-N 269.389 0.263 0 40 CCAB CCCS(=O)(=O)NC[C@@H](C)CN1CCCC1=O 58005450 VEXDXSUABRSGDN-SNVBAGLBSA-N 262.375 0.574 0 40 CCAB NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1 44867425 LTKPKFBXSVSNEJ-NSHDSACASA-N 286.328 0.854 0 40 CCAB C[C@H](CO)NC(=O)NCc1ccc(Cn2cncn2)cc1 44953946 VHMPQZKCODODQC-LLVKDONJSA-N 289.339 0.506 0 40 CCAB Cn1ccc(COc2ccc(-n3cnnn3)cc2)cc1=O 44978161 WTGXTYXKTJCDQM-UHFFFAOYSA-N 283.291 0.940 0 40 CCAB CNC(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1 58310868 NMTINBSSJSYQJC-UHFFFAOYSA-N 274.317 0.582 0 40 CCAB O=C(CCN1C(=O)CCC1=O)Nc1nnc(C2CC2)s1 12766840 BRKCPSOVAOVKQH-UHFFFAOYSA-N 294.336 0.893 0 40 CCAB Cn1nnnc1SCC(=O)NCc1ccc(F)cc1 3513022 MFFKDGATGLHVOF-UHFFFAOYSA-N 281.316 0.758 0 40 CCAB CN(CC(=O)NC[C@H]1CCS(=O)(=O)C1)c1ccccc1 49423356 KCRMINKTDMYATQ-GFCCVEGCSA-N 296.392 0.674 0 40 CCAB CC[C@H]1CN(C(=O)CN2CCSC2=O)CCO1 65588456 GLNIWGCEGJXRGP-VIFPVBQESA-N 258.343 0.793 0 40 CCAB Cc1cnn([C@@H](C)[C@@H](C)NCCN2C(=O)CNC2=O)c1 69817436 DEBBNSMUENCXAB-MNOVXSKESA-N 279.344 0.282 0 40 CCAB Cc1ccccc1C(=O)NCCC(=O)N1CCOCC1 14878460 MVNYZZNHYLQZRK-UHFFFAOYSA-N 276.336 0.974 0 40 CCAB CC(C)N(C)S(=O)(=O)N(CC(N)=O)C1CCCC1 71991534 OPSJJYFPEZPUAY-UHFFFAOYSA-N 277.390 0.301 0 40 CCAB CCC(CO)(CO)NC(=O)c1ccc(N(C)C)cc1F 97138226 RSVUXXYKUWWSJS-UHFFFAOYSA-N 284.331 0.755 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@@H](C)c1nc[nH]n1)C1CCCC1 95405468 UBMFPXDCWNVFGL-KWQFWETISA-N 279.344 0.677 0 40 CCAB CCCS(=O)(=O)N(C)C[C@H](O)CN1CCC(C)CC1 95974699 AVWGRXOVOHLGSC-ZDUSSCGKSA-N 292.445 0.751 0 40 CCAB C[C@@H](NC(=O)Nc1ccc(=O)n(C)c1)c1nncn1C 95955715 HOUBCHVFFOGYMG-MRVPVSSYSA-N 276.300 0.397 0 40 CCAB COCCN(Cc1cccs1)C(=O)[C@@H]1CNC(=O)N1 89414032 JKBFASJCKBXGOK-JTQLQIEISA-N 283.353 0.405 0 40 CCAB CSCC[C@@H](NCc1cnc(N)nc1)C(=O)O 62717425 RNDYWJKWVRWXRQ-MRVPVSSYSA-N 256.331 0.355 0 40 CCAB C[C@@H](CN1CCCCC1)NS(=O)(=O)C[C@H]1CCCO1 189128238 GFEDJKHVZJSPQZ-QWHCGFSZSA-N 290.429 0.959 0 40 CCAB NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)Cn1cccn1 72388649 HWUAYQZWHJRMPZ-SNVBAGLBSA-N 288.311 0.069 0 40 CCAB COc1cc(Cl)ccc1S(=O)(=O)NCCO 35610773 HNHAGKMAMDVTBO-UHFFFAOYSA-N 265.718 0.619 0 40 CCAB CCCc1nnsc1C(=O)NC[C@](C)(O)COC 70643876 DQTMLOANKSNEAD-NSHDSACASA-N 273.358 0.618 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(c2cnccn2)CCO1 72355807 PFFCRBXJCOVSML-GFCCVEGCSA-N 250.302 0.160 0 40 CCAB CCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)C(=O)N1 225794239 OJMHQEQBGZPLNO-LLVKDONJSA-N 276.292 0.077 0 40 CCAB CC[C@H](C)NC(=O)CN(C)S(=O)(=O)c1cccnc1 40515961 MEMOXAFVDPNNLJ-JTQLQIEISA-N 285.369 0.617 0 40 CCAB CN(Cc1ncnn1C)S(=O)(=O)c1cccs1 96444336 PRORYEXAYRHKNI-UHFFFAOYSA-N 272.355 0.697 0 40 CCAB C[C@@H]1C[C@H]1c1ccc(CN2CCN(S(N)(=O)=O)CC2)o1 96489582 UELNWDTVJMXFFZ-ZYHUDNBSSA-N 299.396 0.724 0 40 CCAB O=S(=O)(NC[C@H](O)CN1CCCC1)C1CCCCC1 96428155 UXXHSZFUMWUEPV-LBPRGKRZSA-N 290.429 0.695 0 40 CCAB Nc1cnn(Cc2nnnn2-c2ccccc2F)c1 96517652 VQKBGNKEDLJKLN-UHFFFAOYSA-N 259.248 0.628 0 40 CCAB CC[C@@H](CNS(N)(=O)=O)Oc1cccc(C)c1 96455468 CIAULRNITHWKJS-JTQLQIEISA-N 258.343 0.946 0 40 CCAB O=C1C[C@H]2[C@@H](CCN2Cc2ccc3c(c2)OCO3)N1 97954347 REXKCQGHORUYMQ-MNOVXSKESA-N 260.293 0.878 0 40 CCAB CCOC(=O)CN1[C@@H]2C[C@H](O)C[C@H]1C[C@H](C(=O)OCC)C2 245224408 WCDRGGYHUBTALP-MPZDIEGVSA-N 299.367 0.717 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2nccc3ccccc23)CCO1 257229148 FWVNTXFXMPNRKE-MRXNPFEDSA-N 299.330 0.951 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O)c1cncnc1 257281706 OQOYKVKEBDNKFH-MGPQQGTHSA-N 290.367 0.584 0 40 CCAB CCCCS(=O)(=O)NC[C@@](C)(COC)OC 618255092 KTUCYRRGHIMYEL-JTQLQIEISA-N 253.364 0.757 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1Cc1ccnc(C)n1 585276896 SOPUUBFTSNJEJK-CQSZACIVSA-N 278.356 0.641 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cccc(C)n2)C1 585178746 TYJCFVQXPOMRHY-LBPRGKRZSA-N 290.367 0.140 0 40 CCAB CS(=O)(=O)NC[C@@H]1CN(C2CCC2)Cc2ccnn21 585111501 BXOKLVSWCNKEIM-GFCCVEGCSA-N 284.385 0.342 0 40 CCAB CCn1nc(C)cc1C(=O)N1CCNC(=O)C1(C)C 13699988 VURDYTPJDWDKRE-UHFFFAOYSA-N 264.329 0.562 0 40 CCAB CO[C@H]1CN(C(=O)/C=C/CN(C)C)C[C@@H]1CC(=O)N(C)C 585290320 UYONDFRFIIDPNU-XKZLPGLHSA-N 297.399 0.056 0 40 CCAB CC[C@H]1CN(C(=O)C2(CN)CCOCC2)CCO1 44762794 PLGMFNVLGDRCHE-NSHDSACASA-N 256.346 0.379 0 40 CCAB CC(=O)N1CCN(C(=O)NCCc2csc(C)n2)CC1 65415617 ZPASQQNKJCCZMG-UHFFFAOYSA-N 296.396 0.868 0 40 CCAB O=C(NC1CCN(c2cnsn2)CC1)[C@@H]1CCCO1 1565521931 JAUPJBDQTJNZBD-JTQLQIEISA-N 282.369 0.802 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)Cc2c(F)cccc2F)CCO1 95043475 IXMLUIQDRHYQPW-NSHDSACASA-N 285.246 0.819 0 40 CCAB CN(CCCS(C)(=O)=O)C(=O)[C@@H](N)c1ccccc1 97234131 FAWBGXTVBYLBJB-LBPRGKRZSA-N 284.381 0.580 0 40 CCAB CC(C)(C)OC(=O)N1CCNC[C@H]1CS(C)(=O)=O 642881352 BADIXIACPCODFQ-VIFPVBQESA-N 278.374 0.240 0 40 CCAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@](O)(C(=O)O)[C@H]1CO 1772591668 KQFWDDXLELWZJH-XFWNPWRDSA-N 270.325 0.704 0 40 CCAB COc1cc(C(N)=O)ccc1OCC(=O)N1CCCC1 226360751 UVFUSHVWPMJEHQ-UHFFFAOYSA-N 278.308 0.795 0 40 CCAB CCCn1c(NCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 10386172 RTUFZBGZFCSCPL-UHFFFAOYSA-N 279.344 0.901 0 40 CCAB Cc1nc(C)c(C(=O)N2CC(N3C(=O)CNC3=O)C2)s1 253471962 GTTDTHLTSXSLAH-UHFFFAOYSA-N 294.336 0.136 0 40 CCAB COc1ccc(C(C)=O)cc1CC(=O)NCCNC(C)=O 32674375 SPZBBLBQPIAVTE-UHFFFAOYSA-N 292.335 0.693 0 40 CCAB COCC(=O)N1CC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1 1142818785 JFJWNXAGNKBSMI-HIFRSBDPSA-N 292.335 0.867 0 40 CCAB O=C(NCc1ccsc1)C(=O)Nc1ccon1 13724049 XGBKORMGKXVAHH-UHFFFAOYSA-N 251.267 0.991 0 40 CCAB CC(=O)N1CC[C@H]2[C@H](CC(=O)NC(C)C)OC[C@H]2C1 2055751228 XDAHPENOUOGTPQ-UPJWGTAASA-N 268.357 0.785 0 40 CCAB O=C(NCc1n[nH]c(=O)c2ccccc12)c1cnccn1 44059509 UDFZYNZNLZDOQS-UHFFFAOYSA-N 281.275 0.643 0 40 CCAB Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1F 24879 KBEMFSMODRNJHE-KORWRZNCSA-N 253.237 0.026 0 40 CCAB CC(=O)NCCCNC(=O)NC[C@H]1Cc2ccccc2O1 28407223 OIMOKYOMOSSSOZ-CYBMUJFWSA-N 291.351 0.816 0 40 CCAB COC(=O)C(=O)[C@](F)(C(=O)OC)[C@H](OC(C)=O)C(C)C 1676013 RSYSWZRHRYIUNQ-BXKDBHETSA-N 292.259 0.198 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1cc(OC)cc(OC)c1 11410175 BGFGBEVQSWDQKB-SECBINFHSA-N 280.324 0.958 0 40 CCAB CC1(C)O[C@@H]2CO[C@@]3(COC(C)(C)O3)[C@H](O)[C@H]2O1 4543884 NFHXOQDPQIQPKT-JXVAYASWSA-N 260.286 0.377 0 40 CCAB O=C(O)CCCN[C@@H]1CC(=O)N(c2ccccc2)C1=O 20528544 QPIUDLYFSDPRBN-LLVKDONJSA-N 276.292 0.773 0 40 CCAB O=C(Nc1cnc(-c2ccccc2)nc1)[C@@H]1C[C@@H](O)CN1 37031491 NLNMDTBDAYBAPS-OLZOCXBDSA-N 284.319 0.805 0 40 CCAB Cc1nc(Cn2cncc(Br)c2=O)no1 90764850 ZAFMGIKQFGSZJU-UHFFFAOYSA-N 271.074 0.746 0 40 CCAB in-vitro c1csc(N2CCN(Cc3nnnn3C3CC3)CC2)n1 29967743 GDGAXVMRFVKOAN-UHFFFAOYSA-N 291.384 0.787 0 40 CCAB Cc1cc(N)nc(SCC(=O)N2CCNC2=O)n1 22090401 HLRJMDBTNZHOEP-UHFFFAOYSA-N 267.314 0.011 0 40 CCAB CC1(C)OC[C@@H]2[C@@H](O1)[C@H](O)[C@@H](O)CN2Cc1ccccc1 34284118 WYKBMXAJKFDZFP-LXTVHRRPSA-N 293.363 0.744 0 40 CCAB CN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O 105913127 SCMJJDMOJDNXAP-VXGBXAGGSA-N 255.339 0.276 0 40 CCAB CN1CCN(c2ccc(S(C)(=O)=O)cc2)CC1 1499017 HGGDSCZBNCPPSP-UHFFFAOYSA-N 254.355 0.842 0 40 CCAB CCn1cc(NC(=O)NC[C@H](C)N2CCOCC2)cn1 43645012 ZJSCILBIHYEIKS-NSHDSACASA-N 281.360 0.745 0 40 CCAB COc1ccccc1N1CCN([C@@H](C)C(N)=O)CC1 57312245 YKALJDULMRXLHV-NSHDSACASA-N 263.341 0.691 0 40 CCAB CC(=O)NCCNC(=O)c1ccc([S@](C)=O)cc1 57464274 ZBHPWPUAROTHPA-GOSISDBHSA-N 268.338 0.290 0 40 CCAB C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)n1cccn1 44697787 RFYXHZCNUCJUTC-VHSXEESVSA-N 271.342 0.090 0 40 CCAB Cn1cc(/C=N/Nc2ccccc2)c(=O)n(C)c1=O 10303152 YOGJJBVXNAJOAE-RIYZIHGNSA-N 258.281 0.530 0 40 CCAB Cc1ccc(C(=O)OCC(=O)N2CCNC2=O)s1 5110818 NCLUUERXLLBASH-UHFFFAOYSA-N 268.294 0.765 0 40 CCAB CCc1ncc(C(=O)NCCNC(=O)C2CC2)s1 65050397 LJOFGUYKQCVRDB-UHFFFAOYSA-N 267.354 0.962 0 40 CCAB CCN1CCN(CC(=O)NCc2ccccc2OC)CC1 22817164 RMGFITIPNJKGMD-UHFFFAOYSA-N 291.395 0.949 0 40 CCAB CC(C)NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 65415536 JGSFZLNJDISTCM-ZETCQYMHSA-N 252.236 0.922 0 40 CCAB CCOC(=O)C(=O)Nc1cc(S(N)(=O)=O)ccc1C 6401526 CWMHPGZSUIGMJW-UHFFFAOYSA-N 286.309 0.144 0 40 CCAB CCOCCN1CCN(Cc2nc(C)no2)CC1 69656068 AMQFGABBIGFQNQ-UHFFFAOYSA-N 254.334 0.532 0 40 CCAB CC(C)n1cnnc1S[C@@H](C)C(=O)NC(N)=O 4768423 OPFSCOMNWOCKIH-LURJTMIESA-N 257.319 0.535 0 40 CCAB CS(=O)(=O)CCN1CCC[C@H](Cn2cncn2)C1 69703043 CQZBSMNJVYFOOD-NSHDSACASA-N 272.374 0.035 0 40 CCAB COCCNC(=O)CN(C)Cc1nnc(-c2ccco2)o1 15572280 AQXUJYQABBHTLR-UHFFFAOYSA-N 294.311 0.524 0 40 CCAB CC(=O)N[C@H](C)C(=O)Nc1cnc2c(c1)c(C)nn2C 71827411 PEMLFBUISMMDJB-MRVPVSSYSA-N 275.312 0.740 0 40 CCAB NS(=O)(=O)NCc1cc(Cl)c2c(c1)OCCCO2 89764282 LYTYFMNTDQXLKI-UHFFFAOYSA-N 292.744 0.794 0 40 CCAB CCCCCNS(=O)(=O)CCS(C)(=O)=O 72296299 KCDIWQQPRLJROE-UHFFFAOYSA-N 257.377 0.141 0 40 CCAB CC(=O)N1CCCN(C(=O)[C@H]2CCCS2)CC1 89930524 FMWXQBCCROVAPW-LLVKDONJSA-N 256.371 0.963 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@@H](C)O)CC2)on1 75602848 VNXZWRVRRHNHAS-SNVBAGLBSA-N 253.302 0.122 0 40 CCAB Cc1nnsc1C(=O)N[C@@H]1CCC[C@H]1C(=O)O 85322117 QWBJYNJICIHQKO-RNFRBKRXSA-N 255.299 0.830 0 40 CCAB CCCCNS(=O)(=O)c1[nH]ncc1C(=O)OC 67245100 IPOJSIGLDDKRQQ-UHFFFAOYSA-N 261.303 0.275 0 40 CCAB O=C(O)[C@H](CO)N1C(=O)/C(=C/c2ccco2)SC1=S 35648525 BEJUVSXZSLKBOH-OJKBXMANSA-N 299.329 0.926 0 40 CCAB Cc1cc(C(=O)NCCO)nc(N2CCCCC2)n1 72239807 TULPAYWNEHUFSV-UHFFFAOYSA-N 264.329 0.497 0 40 CCAB COC[C@@]1(C(N)=S)CC[C@@H](S(C)(=O)=O)C1 217941583 YHKOFIGEFXGTQS-VXNVDRBHSA-N 251.373 0.502 0 40 CCAB COC[C@H](O)CN1CCNC(=O)[C@@H]1c1ccccc1Cl 183533324 QYQADJYJOASBMO-MFKMUULPSA-N 298.770 0.820 0 40 CCAB C[C@@H](Oc1cccnc1)C(=O)NCC1=CCNCC1 186285126 SZENYNMNQXJKGJ-LLVKDONJSA-N 261.325 0.885 0 40 CCAB COC(=O)C[C@@H](C)NC(=O)c1cnc2ccccn2c1=O 78394437 FSMLQIJSISNNQP-SECBINFHSA-N 289.291 0.376 0 40 CCAB COC[C@H]1CN(C(=O)NCCCn2cccn2)C[C@@H](C)O1 187374221 WQRCXPWKGBABOG-CHWSQXEVSA-N 296.371 0.719 0 40 CCAB CCOC(=O)N([C@@H]1CCS(=O)(=O)C1)C(C)(C)CO 217356978 WGRHEBGYCKVYIK-SECBINFHSA-N 279.358 0.403 0 40 CCAB CCc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)cc1 225962177 LJWFPZNJWZGZFE-UHFFFAOYSA-N 299.396 0.926 0 40 CCAB CCN1C(=O)[C@@H](N)[C@H]1c1ccc(OC)c(OC)c1 96525981 HSMOOOQGEXGPQG-NWDGAFQWSA-N 250.298 0.934 0 40 CCAB COCCN1CC2(CCNCC2)[C@H](COC)C1=O 96207664 TZGLWCIQGXJUQV-LLVKDONJSA-N 256.346 0.107 0 40 CCAB COC[C@H]1CN(C(=O)c2cnn(C)c2)Cc2cncn21 248152254 ULLPPOKXWHVZRR-GFCCVEGCSA-N 275.312 0.460 0 40 CCAB CC(=O)NCCN1c2ccccc2N(C)S1(=O)=O 253471922 GQGFEHRCFLLEHL-UHFFFAOYSA-N 269.326 0.324 0 40 CCAB O=C(Nc1cnc(-n2cccn2)nc1)c1cnccn1 85470380 FTTNCDQQBNXWOI-UHFFFAOYSA-N 267.252 0.705 0 40 CCAB CO[C@H]1CN(c2ncccn2)C[C@@H]1CC(=O)N1CCCC1 585276175 MQFAXCKOJSPGOE-STQMWFEESA-N 290.367 0.940 0 40 CCAB Cc1ncsc1C(=O)NCCC(=O)N1CCOCC1 46787878 DQANMLAVMRYLEX-UHFFFAOYSA-N 283.353 0.430 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)Nc1nncs1 47498038 GDWCTXSYCRCFNH-ZETCQYMHSA-N 252.303 0.945 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(c2cccc(C)n2)C1 158344482 QVWRMFNFSNHQGU-NSHDSACASA-N 269.370 0.908 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1ccc(OC[C@H]2CO2)cc1 169980469 PFJOOCOFDARPKU-ZDUSSCGKSA-N 294.156 0.718 0 40 CCAB CN(C)[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O 1534639817 HQGJZKFZCRJPMH-LPEHRKFASA-N 250.289 0.017 0 40 CCAB O=C(NCCCc1cnc2ncnn2c1)C1CCC1 225640566 UZRKJTWYZKJXBF-UHFFFAOYSA-N 259.313 0.973 0 40 CCAB CC(C)COC(=O)N1N=N[C@H]2[C@H]3O[C@H](CC3=O)[C@@H]21 5715938 FUQLHILUPYDCDM-IMSYWVGJSA-N 253.258 0.939 0 40 CCAB CCCC[S@](=N)(=O)CC[C@H](N)P(=O)(O)O 16940721 OJAKPNGDSHOYDI-MLXNANBUSA-N 258.280 0.686 0 40 CCAB CCn1cc(NC(=S)NC[C@@H]2CCCO2)c(C(N)=O)n1 17024315 GRWRWQVIZFZUAM-QMMMGPOBSA-N 297.384 0.467 0 40 CCAB CN(CC(=O)NC1CCCCC1)[C@H]1CCS(=O)(=O)C1 7975698 KCNUKGKFFVJXOJ-LBPRGKRZSA-N 288.413 0.554 0 40 CCAB CS(=O)(=O)NC1CC2(CCN(C(=O)C3(F)CC3)C2)C1 1565552732 USKPDGJKPYXZFW-UHFFFAOYSA-N 290.360 0.419 0 40 CCAB COc1ccc(CCN2C(=O)CNC2=S)cc1 76860 VRZYZKRSGSBWCO-UHFFFAOYSA-N 250.323 0.954 0 40 CCAB Cn1nc(C(=O)NCCCn2cccc2)ccc1=O 49028437 MQEVEVWVNZSIQE-UHFFFAOYSA-N 260.297 0.402 0 40 CCAB CC[C@H](C)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1 174589 OOUMDJCHKVJAHP-VIFPVBQESA-N 285.369 0.661 0 40 CCAB O=C(O)C[C@@H](NC(=O)c1cnc2ccccc2n1)C(=O)O 1615668 IVDRKJRGJXBIDP-SECBINFHSA-N 289.247 0.288 0 40 CCAB N[C@H]1C[C@@H](O)[C@@H](O)C[C@H]1c1ccc2c(c1)OCO2 1689653 OCJDTNDZCGQLHJ-XWLWVQCSSA-N 251.282 0.342 0 40 CCAB CCCn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O 4250893 QDDXPLOAAULJDQ-UHFFFAOYSA-N 275.312 0.405 0 40 CCAB CC(C)CCNC(=O)CN1CCC[C@H](C(N)=O)C1 20948256 WFUILVDECJBLBV-NSHDSACASA-N 255.362 0.346 0 40 CCAB CCOc1nc(OCC)nc(N2CCOCC2)n1 375255 NZKXCYQOVJBDIY-UHFFFAOYSA-N 254.290 0.506 0 40 CCAB Cc1ccc(CNC(=O)C(=O)NCCN(C)C)cc1 8372435 JTTKGCRIFCLYON-UHFFFAOYSA-N 263.341 0.289 0 40 CCAB CC(C)n1[nH]cc/c1=N\C(=O)NCCOCCN(C)C 102024505 XHNDYHFMFCEBDZ-FOWTUZBSSA-N 283.376 0.586 0 40 CCAB O=c1[nH]ncc(N2CCOCC2)c1Br 8622319 ZHEGELZMEWDUKG-UHFFFAOYSA-N 260.091 0.369 0 40 CCAB CC1(C)O[C@@H](CO)[C@@H]([C@H]2OC(C)(C)O[C@@H]2CO)O1 8628458 FLXVQAMRSMZNMN-JXUBOQSCSA-N 262.302 0.011 0 40 CCAB CC(=O)NCCNC(=S)N[C@H]1C[C@@H]2CC[C@@H]1C2 101479726 WCMFRPQAHCYFPD-MXWKQRLJSA-N 255.387 0.775 0 40 CCAB O=C(Nc1nccs1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 102206521 LOOXMJGTOKUUCL-HSNKUXOKSA-N 266.278 0.736 0 40 CCAB COc1cccc(C[C@H](C(=O)O)N2CCN(C)CC2)c1 57575208 JVSYEYRZNIKLHC-CQSZACIVSA-N 278.352 0.938 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)[C@H]2C[C@@H]2C)[C@@H]2CCO[C@H]12 108527443 WWSAOJCFNIZPEK-LADJIXMOSA-N 252.314 0.004 0 40 CCAB Cc1cc(NC(=O)NC[C@H](O)CN2CCCCC2)no1 43177049 HKLZQBKJMMVUDK-NSHDSACASA-N 282.344 0.951 0 40 CCAB CS(=O)(=O)c1cnc(-c2cccnc2)nc1N 1402870 ALMCOMVHBIBDCW-UHFFFAOYSA-N 250.283 0.524 0 40 CCAB O=C(CN1CCNCC1)NCc1ccc(F)cc1 23292080 OYRGFBNMPQGHCC-UHFFFAOYSA-N 251.305 0.347 0 40 CCAB Cc1cnn(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 48236033 CEFSRFIGBRLJNF-UHFFFAOYSA-N 271.280 1.000 0 40 CCAB CCCCn1nnnc1CN[C@@H]1CCc2ncnn2C1 69620751 ASOJSFVTNIJISG-SNVBAGLBSA-N 276.348 0.169 0 40 CCAB COC(=O)/C=C(\I)C(=O)OC 4176659 GQHRPPYYGGNCEQ-ARJAWSKDSA-N 270.022 0.651 0 40 CCAB COC(=O)[C@@H](C)CN(C)S(=O)(=O)c1cnc(C)[nH]1 70420563 SSUAZXWKUKVWFC-ZETCQYMHSA-N 275.330 0.148 0 40 CCAB Cc1noc(C)c1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)O2 75162229 LMQLHPHVMZEYBS-ONGXEEELSA-N 264.281 0.750 0 40 CCAB CCSC(SCC)[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O 4403304 MKFOCLXLRFQETN-FNCVBFRFSA-N 270.416 0.282 0 40 CCAB COc1ccc(OC)c(CNC(=O)[C@@H]2CCC(=O)N2)c1 65437712 CKLFDVSIWIYLIK-NSHDSACASA-N 278.308 0.599 0 40 CCAB Cn1cccc(C(=O)NCC(C)(C)N2CCOCC2)c1=O 65497334 JXLGVNNMVCMWGQ-UHFFFAOYSA-N 293.367 0.226 0 40 CCAB Cc1nc(CN[C@H]2CCCN(c3cccnn3)C2)no1 69923445 FRCORLQVLPXUKX-NSHDSACASA-N 274.328 0.927 0 40 CCAB O=C1NC[C@@H](C(=O)N2CCN(CC3CCCCC3)CC2)N1 89818341 LFJJLGMHQKWFPW-ZDUSSCGKSA-N 294.399 0.392 0 40 CCAB Cc1cc(C)n(C2CN(CC(=O)NC3CCOCC3)C2)n1 72268736 MZOIASNVEBTRIM-UHFFFAOYSA-N 292.383 0.652 0 40 CCAB C[C@H](/C(O)=N/S(C)(=O)=O)n1nnc(-c2ccccc2)n1 76758427 UVSVAOCHIINPEX-MRVPVSSYSA-N 295.324 0.817 0 40 CCAB CN(CCOc1ccccc1)C(=O)C[C@@H]1NC(=O)NC1=O 97597376 SQJXYYYFGCZAFQ-NSHDSACASA-N 291.307 0.122 0 40 CCAB O=C1CNC(=O)N1CCCn1nnc(-c2ccccc2)n1 84569303 DJCDGZBZXXJUSW-UHFFFAOYSA-N 286.295 0.282 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)N[C@@H]1CCCc2occc21 97636942 DGFPGPQTNHCRBD-NXEZZACHSA-N 291.307 0.761 0 40 CCAB C[C@@H](C(N)=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 77291510 OYZNOUGSYGBXCY-ISVAXAHUSA-N 296.277 0.566 0 40 CCAB in-vitro CN1CCN(c2ccc(N)cc2-n2cnnc2)CC1 70461818 YWFJRSZACYIXHU-UHFFFAOYSA-N 258.329 0.601 0 40 CCAB C[C@@H](CO)CNC(=O)CSc1nnnn1C1CCCC1 84638333 WQTDYKINLIBRMN-SECBINFHSA-N 299.400 0.625 0 40 CCAB Cn1cc(S(=O)(=O)NCC[C@H](O)c2ccccc2)cn1 95433283 HVZYYJODJNGDNO-ZDUSSCGKSA-N 295.364 0.822 0 40 CCAB Cn1cc(C(=O)Nc2ccc(N3CCNCC3)cn2)cn1 95970945 SIQQEZIIANZOCT-UHFFFAOYSA-N 286.339 0.477 0 40 CCAB COCc1ccccc1CNC(=O)Cn1nnnc1C 95965701 GCFDKQKPLNVMOF-UHFFFAOYSA-N 275.312 0.444 0 40 CCAB Cn1cc(N2CCN(C(=O)Cc3cccnc3)CC2)cn1 74392503 WSABQVPNJFSXHO-UHFFFAOYSA-N 285.351 0.706 0 40 CCAB CCOC(=O)[C@H](N)C1(N2CCOCC2)CCCC1 72210555 ZNERDDAPNSAZHX-NSHDSACASA-N 256.346 0.522 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(CN)CO 218379801 PYTQDOJNELBUHW-HZSPNIEDSA-N 283.393 0.833 0 40 CCAB Cc1cc(N2CCO[C@@H](c3cc(CO)[nH]n3)C2)ncn1 72385515 BVHKFJLTOACWMX-GFCCVEGCSA-N 275.312 0.578 0 40 CCAB CN1CCCN(c2nc(Br)cnc2N)CC1 71256371 LPKNKJFVNHRDAK-UHFFFAOYSA-N 286.177 0.963 0 40 CCAB NS(=O)(=O)c1ccc2c(c1)N(Cc1ccon1)CC2 72661720 MHLNQTCZDMLYSK-UHFFFAOYSA-N 279.321 0.885 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)N1CCO[C@@H](C(=O)O)C1 43701734 CIYZBURXNDTKHK-ZYHUDNBSSA-N 279.292 0.766 0 40 CCAB Cc1nonc1NS(=O)(=O)c1cnn(CC2CC2)c1 195573195 JTCCVCPPNVBQNY-UHFFFAOYSA-N 283.313 0.785 0 40 CCAB CCOC(=O)[C@]1(C)CC(c2cnc(N(C)C)nc2)=NO1 226083754 GIWNISHMZVFKAG-ZDUSSCGKSA-N 278.312 0.989 0 40 CCAB CN(C)c1noc(CNC(=O)[C@H]2Cc3ccccc3O2)n1 193903311 TWXLSOBLHVRNSC-LLVKDONJSA-N 288.307 0.756 0 40 CCAB CC(=O)N1CCO[C@@H]2CCN(Cc3nccn3C)CC[C@H]21 96082297 MKEJJHCZKRUGQL-ZIAGYGMSSA-N 292.383 0.632 0 40 CCAB C[C@H](CCc1cccn1C)NC(=O)[C@H]1CC(=O)N(C)C1 96425718 NSYVDZZJPGSPEY-NEPJUHHUSA-N 277.368 0.941 0 40 CCAB C[C@@H]1c2ncc(Cn3cncn3)n2CCN1[C@@H]1CCOC1 96201286 LOKCBFVXKHNIPH-VXGBXAGGSA-N 288.355 0.688 0 40 CCAB CCOCC(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 96245044 RRYUQZMTSQPWBU-RYUDHWBXSA-N 266.341 0.350 0 40 CCAB CN(C)C(=O)[C@@H]1CC[C@H](CN[C@@H]2CCSC2)O1 96491775 CRHODXHDSISPEB-MXWKQRLJSA-N 258.387 0.717 0 40 CCAB CC1=CCC[C@H](C)[C@H]1CN1CCN2C(=O)C(=O)NC[C@H]2C1 249051094 FYXURWJCLNMXEB-IHRRRGAJSA-N 291.395 0.621 0 40 CCAB O=C(O)[C@H]1[C@H](C(=O)NCc2ccccc2)[C@H]2C=C[C@H]1O2 245239176 GEAYZTAPOCDGTJ-FDYHWXHSSA-N 273.288 0.957 0 40 CCAB CCN(CC)C(=O)CN1CCO[C@H](c2cccc(N)n2)C1 257239642 HQFGFUDSSOBTLQ-ZDUSSCGKSA-N 292.383 0.906 0 40 CCAB Cc1nc[nH]c1CN1CC[C@@]2(CCCO2)[C@@H](O)C1 257214122 CKQHKHIMWPKICA-STQMWFEESA-N 251.330 0.834 0 40 CCAB COc1cc(OC)cc(S(=O)(=O)N(C)CC(=O)O)c1 261899785 UXMBDBRQPVOSLZ-UHFFFAOYSA-N 289.309 0.409 0 40 CCAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CNCCO1 585270898 CIWHMCPZVTVYOW-ZDUSSCGKSA-N 284.743 0.953 0 40 CCAB CCCCN[C@@]1(N(C)C)N=C(N(C)C)N=C(N(C)C)O1 19327993 HZQWEUCVKYKBEV-ZDUSSCGKSA-N 284.408 0.414 0 40 CCAB CCN(CC(=O)NC(C)C)C(=O)c1cnn(C)c1 48429766 QTCOGDKPJXIXJV-UHFFFAOYSA-N 252.318 0.407 0 40 CCAB CN(C)[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O 952844885 QXYFNXRYKUIVDS-MVCUBJFGSA-N 273.720 0.124 0 40 CCAB biogenic,in-vitro C[C@@H]1CN(C)CCN1CC1CCN(S(C)(=O)=O)CC1 85468261 QARXDLUBWMDRRZ-GFCCVEGCSA-N 289.445 0.294 0 40 CCAB Cc1ccc(NC(=O)C[C@H]2OCCN(CCN)C2=O)cc1 17022655 DETQFDJYHIZBAM-CYBMUJFWSA-N 291.351 0.510 0 40 CCAB Cn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 1065974783 RUFSFRWTFSBTCF-TXEJJXNPSA-N 298.350 0.419 0 40 CCAB C[C@@H](CS(C)(=O)=O)Nc1ccc(N2CCOCC2)nc1 81900046 PPIVEQAIDCWKTK-NSHDSACASA-N 299.396 0.763 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)C3(F)CC3)C[C@@H]21 1565552056 ZNZWHPFCMNLMOX-QWRGUYRKSA-N 256.321 0.809 0 40 CCAB CCOC(=O)CSc1nnc2[nH]c(=O)cc(CC)n12 9018327 BBDNBZUWUCEMBC-UHFFFAOYSA-N 282.325 0.635 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)NCc1ccccc1 9855282 FUKQCIMFHNOEBV-SNVBAGLBSA-N 250.298 0.454 0 40 CCAB O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(C(=O)C2CC2)C1 2055746537 WSVRJZOUFJLEBV-CYZMBNFOSA-N 278.352 0.681 0 40 CCAB O=C([C@@H]1CC=CCC1)N1CC(Nc2cccnn2)C1 585149123 YWEJMECOQZHYJI-LLVKDONJSA-N 258.325 1.456 0 40 CCAB CCOC(=O)Cn1nnn(-c2ccccc2Cl)c1=O 20512606 IRAGYNKEYSUBRY-UHFFFAOYSA-N 282.687 0.646 0 40 CCAB CNC(=O)CN(C)C(=O)[C@@H](C)OCc1ccccc1 40088869 YGPPMJACXCRKBV-LLVKDONJSA-N 264.325 0.796 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)NC[C@H]1CCCCN1 20255619 UUWGKKHEHKMEDE-SNVBAGLBSA-N 272.374 0.447 0 40 CCAB COc1ccc2c(=O)c(C(=O)NCCN(C)C)c[nH]c2c1 28470280 LHGUXLNJZVTFMX-UHFFFAOYSA-N 289.335 0.828 0 40 CCAB C[C@]12CCC(=O)N1[C@@H](C(=O)NCc1cc[nH]n1)CS2 40437880 BDNHLIGADYDNGY-SKDRFNHKSA-N 280.353 0.480 0 40 CCAB COC(=O)CNc1cc(C(=O)OC)cc(C(=O)OC)c1 40468775 WZXPCIMEXALYEP-UHFFFAOYSA-N 281.264 0.845 0 40 CCAB O=C(Cn1cccn1)N1CCN(Cc2ccco2)CC1 40489086 FBWIJBMOXIAPIK-UHFFFAOYSA-N 274.324 0.821 0 40 CCAB CC(C)c1nc(Cn2c(-c3ncccn3)noc2=O)no1 69416386 KQDSOPYEPDOEFS-UHFFFAOYSA-N 288.267 0.848 0 40 CCAB O=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCOCC1 40466459 JUFJRUKFDXBKSB-CYBMUJFWSA-N 287.323 0.316 0 40 CCAB CC(=O)N1CCN(Cc2nc(C3CC3)no2)CC1 40493775 GQRPAJXWZQKCQB-UHFFFAOYSA-N 250.302 0.611 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1[C@H]1CCCS1(=O)=O 100759635 YCHBXRLOROHSSC-QUARPLMYSA-N 281.333 0.328 0 40 CCAB CC(=O)Nc1cccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)c1 1423424 GBVBKVXKTRWFOS-RYUDHWBXSA-N 284.337 0.215 0 40 CCAB CC(C)(C)OC(=O)NC(C)(C)C(=O)NCCC(=O)O 1643528 KDVDUAFCAVHBSP-UHFFFAOYSA-N 274.317 0.881 0 40 CCAB Cc1cc(Cn2c(-c3ncccn3)noc2=O)on1 69455271 FDANNBZQIAHMTP-UHFFFAOYSA-N 259.225 0.638 0 40 CCAB Cn1c(SCC(=O)O)nnc1-c1cnccn1 4897725 HVBSTJKQHYBMBJ-UHFFFAOYSA-N 251.271 0.449 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)N(C)Cc1cc(C)on1 29726882 ANDTXLSVHNCHBJ-SECBINFHSA-N 268.317 0.649 0 40 CCAB CN1CC[C@@]2(CCCN(C(=O)[C@H]3CCOC3)CC2)C1=O 108536213 ZVBZHUGCFCAHKR-SWLSCSKDSA-N 280.368 0.884 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccncc4)C(=O)[C@@H]13)O2 100002138 UMRDXBPZTJBZPP-UUIJZJDISA-N 286.287 0.448 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccco2)[C@@H]2CCO[C@H]12 108524175 XJGGEOSXYPYZFG-QJPTWQEYSA-N 250.298 0.615 0 40 CCAB CC(C)S(=O)(=O)CC(=O)N1CCC[C@H]1Cn1cccn1 71866632 MFTRLHQHLISZIB-LBPRGKRZSA-N 299.396 0.697 0 40 CCAB c1nc2nc(C3CC3)cc(NCCN3CCOCC3)n2n1 75106789 PHMLWDFFVQKEPX-UHFFFAOYSA-N 288.355 0.746 0 40 CCAB Cc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)c(=O)[nH]1 75118634 NTMUQJWGDZFZFF-KOLCDFICSA-N 250.298 0.981 0 40 CCAB COc1ccc(NC(=O)C(=O)NC2CC2)c(OC)c1 2837912 GCEMMJBMGLEUPQ-UHFFFAOYSA-N 264.281 0.921 0 40 CCAB O=C(Nc1nc[nH]n1)[C@@H]1CC(=O)N(c2ccccc2)C1 12408563 ZMYKUXBDPIAJQR-SECBINFHSA-N 271.280 0.796 0 40 CCAB O=C(NCc1nnc2n1CCC2)Nc1nncs1 43129501 YSOZMUMSSDUNLZ-UHFFFAOYSA-N 265.302 0.398 0 40 CCAB CN1CC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 12598664 VSSJJWGYPRSACQ-UHFFFAOYSA-N 265.244 0.658 0 40 CCAB C[C@H](NC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)O 3156306 IOKQHWCEKSZZKP-IUCAKERBSA-N 264.281 0.394 0 40 CCAB CNC(=O)CSc1nnc(Cc2csc(N)n2)n1C 57505469 XMZBOOANJBSIQX-UHFFFAOYSA-N 298.397 0.283 0 40 CCAB CC(C)CN(CC(N)=O)C(=O)[C@@H]1CCC[C@@H](C(=O)O)C1 108656686 QRHACLIJNQXTPW-GHMZBOCLSA-N 284.356 0.847 0 40 CCAB CCCn1nc(C(=O)N[C@H](C)COC)ccc1=O 27469496 PABRGIMOLRFMCF-SECBINFHSA-N 253.302 0.418 0 40 CCAB COC(=O)CN1C(=O)c2ccc(C(=O)O)cc2C1=O 3311695 BITNUDXAZADXTH-UHFFFAOYSA-N 263.205 0.154 0 40 CCAB Cc1cccnc1NC(=O)Cn1cnc2c(cnn2C)c1=O 10430767 BZIOINPJRWQKRR-UHFFFAOYSA-N 298.306 0.472 0 40 CCAB COc1ccccc1CCNS(=O)(=O)N(C)C 27953590 SPBFYCSXPXXEDG-UHFFFAOYSA-N 258.343 0.634 0 40 CCAB O=C(NCc1cn2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 7775825 YVCGTAKQNVGXQQ-SNVBAGLBSA-N 293.348 0.385 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12899778 XHJTYTNVOUGFFA-UHFFFAOYSA-N 286.328 0.679 0 40 CCAB Nc1nonc1C(=O)NCCNCc1ccccc1 3656414 AEFUQVWXUJNBNO-UHFFFAOYSA-N 261.285 0.171 0 40 CCAB COCCNC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 17321722 CVOVHNGJWUSHCK-UHFFFAOYSA-N 298.364 0.504 0 40 CCAB CCCNC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C 65514801 VOLCNDPMMJYJIQ-UHFFFAOYSA-N 276.340 0.947 0 40 CCAB CCCNC(=O)NC(=O)CSc1nccn1C 4804848 MRMSYPLFIPKATL-UHFFFAOYSA-N 256.331 0.748 0 40 CCAB COCCNC(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21 6804010 RBQDYIMAUFFZPJ-CYBMUJFWSA-N 289.335 0.984 0 40 CCAB CCS(=O)(=O)c1ccc(N2CCOCC2)c(N)c1 15443057 MNQDMYVRQJUHTO-UHFFFAOYSA-N 270.354 0.899 0 40 CCAB Cc1cc(N2C(=O)C[C@H](SCCN)C2=O)no1 19766153 WPDFWMPJMSQILW-ZETCQYMHSA-N 255.299 0.307 0 40 CCAB CN(C)CCOC1CCN(C[C@@H](O)Cn2cccn2)CC1 72280926 VCWYQTYLPPKKRC-CQSZACIVSA-N 296.415 0.287 0 40 CCAB COC[C@@H]1CN(c2nc3ccccc3c(=O)[nH]2)CCO1 78342970 JEYSZPXPXLXIFG-JTQLQIEISA-N 275.308 0.775 0 40 CCAB Cc1nccn1-c1ccc(NC(=O)[C@H]2COCCN2)cn1 88358218 FOIZWPSJXCHXKK-GFCCVEGCSA-N 287.323 0.503 0 40 CCAB CON(C)C(=O)CN1CCCC[C@H]1C(=O)NC(C)(C)C 78971217 MPDHRUNZWBVCST-NSHDSACASA-N 285.388 0.775 0 40 CCAB N[C@@]1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1 39952251 UBVGVSVKBDKJFJ-ZDUSSCGKSA-N 264.281 0.811 0 40 CCAB COCCN(Cc1ccccc1)C(=O)C1=NNC(=O)CC1 37493336 FPTAQMHCGZVPTA-UHFFFAOYSA-N 289.335 0.928 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2ccc3c(c2)CCC3)CCO1 72379754 ADJSEYGTOTVPES-INIZCTEOSA-N 288.347 0.892 0 40 CCAB COCc1n[nH]c(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)n1 71286890 RZGLBRJXPNFECB-RNFRBKRXSA-N 268.273 0.246 0 40 CCAB CC(=O)N1CCO[C@@H](c2nn(C)c3ncccc23)C1 72380983 QEOZIBKBIRHOCK-LLVKDONJSA-N 260.297 0.888 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218248759 HLHKOTFPHDAFGE-UPJWGTAASA-N 269.366 0.443 0 40 CCAB CN(C)c1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1 70817456 NTRCQSSQPXZIBN-UHFFFAOYSA-N 297.380 0.583 0 40 CCAB Cc1nc([C@H]2CCCN2CCO)ncc1C(N)=O 72351959 OASJMJSLCFHPCJ-SNVBAGLBSA-N 250.302 0.013 0 40 CCAB C[C@@H](C[C@@]12CCCN1C(=O)[C@@H]1CCCN1C2=O)OC(N)=O 35457219 LZRMGGWCVAVBJA-PKFCDNJMSA-N 295.339 0.226 0 40 CCAB biogenic,in-vitro CNC(=O)[C@]1(C)CCCN1Cc1cnn(C)c1C 72355290 SYZPDNRVDZDNHP-ZDUSSCGKSA-N 250.346 0.829 0 40 CCAB O=C(NCCn1cccnc1=O)c1cc(-c2ccco2)[nH]n1 675008303 PSTBUWOREKEHCY-UHFFFAOYSA-N 299.290 0.656 0 40 CCAB COC(=O)CC(=O)[C@@H]1CC(=O)N(Cc2ccncc2)C1 48623078 QVNOZHCRJWHKEC-LLVKDONJSA-N 276.292 0.562 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)c3cscn3)CC[C@@H]12 96205886 FPQINULQYGJVQE-SCZZXKLOSA-N 281.337 0.120 0 40 CCAB COCCN(C)C(=O)Nc1ccn(CCN(C)C)n1 96435342 ZSXMKNBPSICCCG-UHFFFAOYSA-N 269.349 0.555 0 40 CCAB O=C(NCCO)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 95479898 BMSJFLQGUZAEGR-VIFPVBQESA-N 288.307 0.024 0 40 CCAB CN(C)C(=O)N[C@@H]1CN([C@@H]2CCOC2)[C@@H]2CCCO[C@H]12 96185860 ZPVVDKJEBAQQEI-FDYHWXHSSA-N 283.372 0.278 0 40 CCAB O=C(c1ccco1)N1CCC[C@]2(CNCCO2)C1 96226776 PYSHDDLJKCXFFH-ZDUSSCGKSA-N 250.298 0.874 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)C(C)(C)OC)[C@H]1O 257332316 XWSNICPRAPXLMW-GMTAPVOTSA-N 259.346 0.846 0 40 CCAB Cc1noc([C@@]2(C)CCCN2S(=O)(=O)N(C)C)n1 257344055 ZVPGLUFCQGBYFA-SNVBAGLBSA-N 274.346 0.495 0 40 CCAB COC(=O)CCCNC(=O)CN1CCC[C@H]1CCCO 52761906 PQWNWWSRFQGYPJ-LBPRGKRZSA-N 286.372 0.293 0 40 CCAB O=C(O)COCC(=O)Nc1ncc(Br)s1 41044738 PMYSOYYHPGHACO-UHFFFAOYSA-N 295.114 0.945 0 40 CCAB CNC(=O)C[C@@H]1CN(c2cnccn2)C[C@@H]1OC 585277416 WFXLKJGANOJJHX-ZJUUUORDSA-N 250.302 0.064 0 40 CCAB CN(C(=O)COC(=O)c1ccc(O)cc1O)C1CC1 63905325 AVSOPTXQVKMJSH-UHFFFAOYSA-N 265.265 0.875 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(C[C@@H]3CCCO3)C2)C1=O 84597333 JSVLQPIYFUQUCR-SMDDNHRTSA-N 281.356 0.570 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)Cc1ccc(F)cc1F 1548448189 UXYHHIFZLPFOQQ-NWDGAFQWSA-N 270.279 0.610 0 40 CCAB CN(C)C(=O)c1ccc(Nc2ccc3nnnn3n2)cc1 12510587 UKFBTAQETCWPKW-UHFFFAOYSA-N 283.295 0.965 0 40 CCAB CN1CCN(c2ncnc3c2ccc(=O)n3C2CC2)CC1 245015246 LSZALRZPCLYOGF-UHFFFAOYSA-N 285.351 0.878 0 40 CCAB CS(=O)(=O)N1CCC[C@H](Oc2ncc(Cl)cn2)C1 575604647 BSQXGQVFJAQDGN-VIFPVBQESA-N 291.760 0.933 0 40 CCAB O=C(NCCn1cnc(C2CC2)cc1=O)[C@H]1CCCO1 575604231 UWGYPPPJBSHTLW-GFCCVEGCSA-N 277.324 0.416 0 40 CCAB CC(=O)NCC(=O)N1CC[C@H](Oc2ccc(C)cn2)C1 238897653 REVNUHPAHPXQPR-LBPRGKRZSA-N 277.324 0.506 0 40 CCAB O=C(OCCN1CCOCC1)N1CC[C@H](OCC2CC2)C1 575618841 PQWTYLLHHHZBBI-AWEZNQCLSA-N 298.383 0.956 0 40 CCAB C[C@@H]1C[C@@H](C)CN(CCNC(=O)Cn2ccccc2=O)C1 36391933 JIRBYXDRSIMPDD-ZIAGYGMSSA-N 291.395 0.942 0 40 CCAB CC(C)(C)OC(=O)N1CC(c2nc(CN)no2)C1 218700998 AWUQPEMHIGTJIA-UHFFFAOYSA-N 254.290 0.863 0 40 CCAB O=S(=O)(c1cccs1)N1CCN(CCO)CC1 20255133 RASALZQUWSDFAH-UHFFFAOYSA-N 276.383 0.047 0 40 CCAB NC(=O)NC(=O)CNc1cc2c(cc1Cl)OCCO2 10858808 VQVZMJUVRITGPU-UHFFFAOYSA-N 285.687 0.718 0 40 CCAB Cc1ccsc1C(=O)NC1CCN(CC(N)=O)CC1 40490383 FQNQPACDOHDUJO-UHFFFAOYSA-N 281.381 0.736 0 40 CCAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(N)=O)C1=O 1754770 NJMUQKHEQUFINT-GFCCVEGCSA-N 281.699 0.592 0 40 CCAB O=C(O)COc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 2788647 ZXOHIHGUNPSEOF-GXSJLCMTSA-N 283.305 0.938 0 40 CCAB CCN1C[C@H](C(=O)N(C)Cc2cnn(C)c2)CC1=O 46394433 SKGABOVILCKOTC-LLVKDONJSA-N 264.329 0.247 0 40 CCAB Cc1ccccc1CCC(=O)N[C@@H](CCC(N)=O)C(=O)O 51967022 ZMZRQXRQZIIMNY-LBPRGKRZSA-N 292.335 0.763 0 40 CCAB Nn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O 11919816 ZMSQZVNZNXILCB-UHFFFAOYSA-N 261.672 0.949 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCCCS1 496244 IGKRUASVZKVVLL-UHFFFAOYSA-N 266.326 0.699 0 40 CCAB in-vivo CCC(C)(C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 32967798 FJJQQOZAYRGECF-UHFFFAOYSA-N 289.335 0.995 0 40 CCAB C[C@@H](O)CN1CCN(C[C@@H](O)c2ccccc2F)CC1 71877143 LPMDTDRHUYWSON-IUODEOHRSA-N 282.359 0.858 0 40 CCAB CC(C)(C)n1nnn([C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S 103005363 XIBOMRHDBZUGHP-VDAHYXPESA-N 284.341 0.819 0 40 CCAB COC(=O)CNC(=O)c1ccc(Cl)cc1-n1cnnn1 12390251 ODKIVBKAJMGLLS-UHFFFAOYSA-N 295.686 0.219 0 40 CCAB O=C(c1ccnnc1)N1CCO[C@@H]2[C@H](CO)CC[C@H]21 107256760 CDTJKUDZAHGWAM-QJPTWQEYSA-N 263.297 0.089 0 40 CCAB O=C(O)c1cn(C[C@@H]2COc3ccccc3O2)nn1 50213196 SHFPZSDMEQUBMU-MRVPVSSYSA-N 261.237 0.816 0 40 CCAB O=C(NCCNc1cnccn1)NC[C@H]1CCCO1 42867605 MIYVHXOQBKGKMF-SNVBAGLBSA-N 265.317 0.367 0 40 CCAB Cc1nn(C)c(C)c1CNC[C@H]1CN(C2CC2)CCO1 106380948 MUCJHUMOQQTIOT-AWEZNQCLSA-N 278.400 0.990 0 40 CCAB C[C@@H]1CN(CCN[C@H](C)C(=O)N2CCCC2)C[C@@H](C)O1 106622045 VBOGQKHYMPBJFN-MGPQQGTHSA-N 283.416 0.696 0 40 CCAB NC(=O)C1CCN(C(=O)c2cnc3ccccc3n2)CC1 25706885 DGJJQPRRPROPGI-UHFFFAOYSA-N 284.319 0.967 0 40 CCAB Cc1nn(C)c(N2CCOCC2)c1CNC[C@@H](C)O 58416288 IDYBKDYPIHRCIB-SNVBAGLBSA-N 268.361 0.036 0 40 CCAB CS(=O)(=O)c1ccc(Cl)c(C(=O)OCCO)c1 28073684 FUEGLDNUHRGHGA-UHFFFAOYSA-N 278.713 0.893 0 40 CCAB CC(C)[C@H](CNC(=O)c1ccc(O)nn1)N(C)C 48355695 YJQQMAMBGRMEAW-JTQLQIEISA-N 252.318 0.498 0 40 CCAB Cc1c(C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)cnn1C 48302308 OXWGHFXEHYBYGW-GHMZBOCLSA-N 280.372 0.568 0 40 CCAB CC(C)C[C@@H]1NC(=O)N(CC(=O)NC(C)(C)C)C1=O 3487439 RBCBTTPKCPKTKX-VIFPVBQESA-N 269.345 0.868 0 40 CCAB O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCc2ccc(O)cc2C1 48575560 NZMOZZPFZIORLS-VXGBXAGGSA-N 262.265 0.942 0 40 CCAB CC(C)(CO)NC[C@@H](O)COc1ccccc1F 6364137 WFPYIARIVMFGJS-SNVBAGLBSA-N 257.305 0.926 0 40 CCAB COC(CNC(=O)C(=O)Nc1cc(C)cc(C)c1)OC 4583607 GKZOSHAEOCQOBB-UHFFFAOYSA-N 280.324 0.977 0 40 CCAB Cn1nc2c(cc1=O)CN(CC(=O)Nc1ccncc1)CC2 76064685 BFMBPCOWPBRCHF-UHFFFAOYSA-N 299.334 0.172 0 40 CCAB CC(C)c1nccn1CC(=O)N[C@H]1CCCCNC1=O 97053477 YNBURNYWOPRUBR-NSHDSACASA-N 278.356 0.791 0 40 CCAB CS(=O)(=O)c1nccn1CCN1CCCCC1 78989829 ZVCPOBVFXCXOTQ-UHFFFAOYSA-N 257.359 0.773 0 40 CCAB C[C@H]1C[C@H](CNC(=O)NCCN2CCOCC2)CCO1 95457437 VBCACLGMDRYIFC-QWHCGFSZSA-N 285.388 0.433 0 40 CCAB COC(=O)c1cc(N)ccc1Sc1nnc(C)n1N 70462457 BEIPUMPHYWZQTI-UHFFFAOYSA-N 279.325 0.820 0 40 CCAB Cc1nc(N)cc([C@H]2CN(Cc3noc(C)n3)CCO2)n1 72387778 VIRSROZEKQGOAX-LLVKDONJSA-N 290.327 0.632 0 40 CCAB COC(=O)[C@H](C)NC(=O)C(=O)Nc1cccc2[nH]ccc12 36365306 WPHSDBUSLKGSFE-QMMMGPOBSA-N 289.291 0.784 0 40 CCAB O=C(CSc1cn[nH]c(=O)n1)NC1CCCC1 31773582 CKNUJXBLXFXMCQ-UHFFFAOYSA-N 254.315 0.316 0 40 CCAB NC(=O)c1cc([C@@H]2CCCCN2C(=O)C2CC2)n[nH]1 225552901 MRWMEWLBGSRIJI-NSHDSACASA-N 262.313 0.972 0 40 CCAB Cc1cccc(NC(=O)CNC(=O)c2cc(C)nn2C)n1 96192414 SCUWUYQSQDMQEB-UHFFFAOYSA-N 287.323 0.800 0 40 CCAB CN1C(=O)CO[C@@H]2CN(C(=O)CCc3ccccc3)C[C@H]21 96100347 LZVNFJMHSPTIGW-ZIAGYGMSSA-N 288.347 0.687 0 40 CCAB CCN1C(=O)[C@@H](N)[C@@H]1c1ccc(OC)c(OC)c1 96525984 HSMOOOQGEXGPQG-RYUDHWBXSA-N 250.298 0.934 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cn2cc(C)ccc2n1 96460057 AYQOWBONHYFQCX-OLZOCXBDSA-N 289.335 0.751 0 40 CCAB O=C([C@H]1C[C@]12C(=O)Nc1ccccc12)N1CCC(O)CC1 96243402 MFAFZUOQAPAEMQ-MLGOLLRUSA-N 286.331 0.880 0 40 CCAB CN1CC2(CC[C@@H](CNC(=O)c3cccnc3)CO2)C1 248085424 RSLAJSIMSSHZQH-LBPRGKRZSA-N 275.352 0.922 0 40 CCAB CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)C1CCC1 257272593 NCZXRFNLTOXGQT-OAHLLOKOSA-N 288.351 0.840 0 40 CCAB CN1CCN(C(=O)CCOc2ccccc2)C[C@H]1C(N)=O 257283877 PAGITYOIASKHNY-ZDUSSCGKSA-N 291.351 0.083 0 40 CCAB CCc1nnsc1C(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257231423 GGPURDWVXZKESJ-GWCFXTLKSA-N 297.380 0.857 0 40 CCAB CS(=O)(=O)N1CCc2cc(NC(=O)C3CNC3)ccc21 257251806 JSIBTIRWHMICJP-UHFFFAOYSA-N 295.364 0.167 0 40 CCAB O=C(O)c1cccc(CN2C(=O)N[C@@]3(CCOC3)C2=O)c1 567725854 MBEWXNWJUJLFNH-CQSZACIVSA-N 290.275 0.596 0 40 CCAB Cc1nc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)sc1C 575421123 IFBDJVXPRTYPGR-SFYZADRCSA-N 287.366 0.455 0 40 CCAB CN(CC1(O)CCOCC1)[C@]1(C)CCS(=O)(=O)C1 585284454 SLFVXVFQSOMPNA-LLVKDONJSA-N 277.386 0.037 0 40 CCAB CNC(=O)C[C@H]1CN(C(=O)/C=C/c2cnc[nH]2)C[C@@H]1OC 585289424 QTHVKUDVNQNWCQ-BMPPAVAUSA-N 292.339 0.032 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@H](C)Cn2cncn2)n1 19573409 RGCGNFYRWYTHBE-SNVBAGLBSA-N 262.317 0.296 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc(OC)c(OC)c1 5251301 ZMDCCTDCTTZAPR-UHFFFAOYSA-N 282.296 0.405 0 40 CCAB Cn1ccc(NC(=O)CN2CCC[C@H](N3CCCC3)C2)n1 19656186 KXQPVMBFBHUVPY-ZDUSSCGKSA-N 291.399 0.919 0 40 CCAB COC(=O)Cc1c(OC(C)=O)[nH]c(C)c1C(=O)OC 132490 WMWNASFQDAVRLZ-UHFFFAOYSA-N 269.253 0.751 0 40 CCAB CC(C)c1nccc(N2CC(CN(C)S(C)(=O)=O)C2)n1 1888849452 SRWKTLAMUFFERZ-UHFFFAOYSA-N 298.412 0.928 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]12 1888890450 RIGSFCSTXNXOPF-WDSKDSINSA-N 286.213 0.204 0 40 CCAB COc1nc(OC)nc(N2CC(Cn3ccnc3)C2)n1 1889101193 MLWAOVPIPJRBNA-UHFFFAOYSA-N 276.300 0.222 0 40 CCAB Cc1cccc(N2CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)c1 20434236 SDYGQTVPRHDREO-CABCVRRESA-N 289.379 0.366 0 40 CCAB Cc1cc(C)n(CC(=O)N2CC[C@](O)(CN(C)C)C2)n1 257219094 DFNXHIUOGZZAGM-AWEZNQCLSA-N 280.372 0.025 0 40 CCAB COC(=O)Cc1c(C)[nH]c2nc(C(F)(F)F)nn2c1=O 100021611 QXLBLBRMVXXTBP-UHFFFAOYSA-N 290.201 0.460 0 40 CCAB Cc1cnn([C@H](C)[C@@H](C)NC[C@H](O)CN2CCOCC2)c1 69459548 VOPQICIVIIFJFC-KFWWJZLASA-N 296.415 0.424 0 40 CCAB CCOc1ccc(C(=O)N2CCC(C(N)=O)CC2)cn1 40553231 IQXINNJKHCHSFG-UHFFFAOYSA-N 277.324 0.818 0 40 CCAB COc1cc(C[C@H](NC(C)=O)C(=O)O)ccc1OC(C)=O 3850375 UNTWIFHZHXQSFE-NSHDSACASA-N 295.291 0.752 0 40 CCAB CC(C)CCC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29191288 VLYDJUFJVFWCOZ-NSHDSACASA-N 276.402 0.963 0 40 CCAB CN(Cc1ccco1)C(=O)CN[C@@H]1CCc2ncnn2C1 69879477 CSULGTUCFYRKPJ-LLVKDONJSA-N 289.339 0.434 0 40 CCAB O=C(NCCc1cccc(Cl)c1)[C@H]1C[C@@H](O)CN1 40832655 JPEQIWXOWMLPEP-VXGBXAGGSA-N 268.744 0.722 0 40 CCAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)O)cc1 2633301 SXELJLLMSJFTSC-VOTSOKGWSA-N 255.295 0.970 0 40 CCAB CCOC(=O)N1CCC(Nc2nc(=O)[nH]nc2C)CC1 11990980 KVCGOIJVVSOIOO-UHFFFAOYSA-N 281.316 0.506 0 40 CCAB COC(=O)C(C)(C)NS(=O)(=O)c1ccc(OC)cc1 32809783 LKOTVGSZJNHNHR-UHFFFAOYSA-N 287.337 0.925 0 40 CCAB CCOC(=O)N[C@@H](CNS(C)(=O)=O)CC(C)C 32923814 CFWOVVNLJSTLKZ-SECBINFHSA-N 266.363 0.696 0 40 CCAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 104185687 GPNREHKZGHJKRZ-WYCDGMCDSA-N 267.281 0.258 0 40 CCAB O=C1CCC2(CCN(C(=O)[C@@H]3CCOC3)CC2)CN1 108527857 MYNLLJNABDMDMJ-LLVKDONJSA-N 266.341 0.542 0 40 CCAB CC(=O)N1CCCN(CC(=O)Nc2cc(C)nn2C)CC1 53844537 LQFXBHPNLBAIGJ-UHFFFAOYSA-N 293.371 0.221 0 40 CCAB O=C(NCCc1ccc2c(c1)OCCO2)[C@H]1C[C@H]1C(=O)O 37517468 CMKPIUOPFNLCRX-WDEREUQCSA-N 291.303 0.837 0 40 CCAB CCOC(=O)N1CCN(c2nc(COC)cc(=O)[nH]2)CC1 22448348 NNOQBYZEWVRNEQ-UHFFFAOYSA-N 296.327 0.195 0 40 CCAB O=C(Cn1cnnn1)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 47665708 YVUYSDNQGSQRTM-HTQZYQBOSA-N 277.250 0.910 0 40 CCAB Cc1ccccc1-n1nnnc1S[C@@H](C)C(N)=O 12569180 QTKCQMBLFSQLOF-QMMMGPOBSA-N 263.326 0.937 0 40 CCAB C[C@@H](C(=O)N1C[C@@H](N2CCOCC2)[C@H](C)C1)n1ccnc1 107057678 UDJKTZWZCAKUHU-HZSPNIEDSA-N 292.383 0.623 0 40 CCAB C[C@@H](NC(=O)CS(C)(=O)=O)[C@@H]1C[C@H]2CC[C@H]1C2 107312471 CCXHPUQZXWWFDO-RCWTZXSCSA-N 259.371 0.972 0 40 CCAB COc1ccc(OC)c(C(=O)N2CCN(CCO)CC2)c1 35117517 ARWAIFVLAGADQC-UHFFFAOYSA-N 294.351 0.454 0 40 CCAB O=c1cc(CN2CCC[C@@H](n3cncn3)C2)[nH]c2ccnn12 108867986 IKCYEJVMIHGNAH-GFCCVEGCSA-N 299.338 0.451 0 40 CCAB CNC(=O)COC(=O)c1cc(Cl)c(N)cc1OC 3248214 BLSIBRBAWUZHAW-UHFFFAOYSA-N 272.688 0.834 0 40 CCAB NCC1(C(=O)N2CCN(C3CC3)CC2)CCCC1 44763404 YIZBISXVNNXDBT-UHFFFAOYSA-N 251.374 0.812 0 40 CCAB Cc1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)cn1 44723923 MVXYWKOTNKPCCI-SNVBAGLBSA-N 268.338 0.555 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)CCn2ccccc2=O)C1 62118773 KDLSWSYNYRBPSJ-JTQLQIEISA-N 264.281 0.172 0 40 CCAB CCN(CC)S(=O)(=O)N[C@@H](Cc1ccccc1)C(N)=O 58380954 MKIZRGCNZMWYDP-LBPRGKRZSA-N 299.396 0.259 0 40 CCAB N[C@H](CNS(=O)(=O)c1cc[nH]c1)c1ccccc1 36297548 TXAPHUUSMQXUKF-GFCCVEGCSA-N 265.338 0.993 0 40 CCAB CNC(=O)CN(C)C(=O)c1cccnc1N1CCCC1 48236390 OBORXBIECPGNCM-UHFFFAOYSA-N 276.340 0.500 0 40 CCAB CS(=O)(=O)CCNC[C@H]1CCCN1c1cccnn1 71876887 SVWJQSKWAUSODE-LLVKDONJSA-N 284.385 0.080 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1 13000419 JVAMXJMHNXSPRQ-AOOOYVTPSA-N 281.356 0.821 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1 8225338 UXXWXKAIMSXTHU-UHFFFAOYSA-N 299.352 0.012 0 40 CCAB C[C@H](NC(=O)c1ccc(O)nn1)C(=O)NC(C)(C)C 49352233 RAAJXLQRDCZOPE-ZETCQYMHSA-N 266.301 0.215 0 40 CCAB NC(=O)C1CCN(C(=O)COC(=O)[C@@H]2CC=CCC2)CC1 6345723 NEOFBEVHJLFGJX-GFCCVEGCSA-N 294.351 0.610 0 40 CCAB COc1cccc(-c2ccc(=O)n(CC(N)=O)n2)c1 5399993 HNZNDFVYPVRDFV-UHFFFAOYSA-N 259.265 0.404 0 40 CCAB Cc1nnc(SCC(=O)Nc2nncs2)n1C 4736529 MGQSPSQMPBADSW-UHFFFAOYSA-N 270.343 0.706 0 40 CCAB Cn1cc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)cn1 69626725 OLAAJZBGJXLRCX-AWEZNQCLSA-N 292.383 0.491 0 40 CCAB CCOc1ccccc1OCC(=O)O[C@@H](C)C(N)=O 5992373 XHZDLERRRIMDJK-VIFPVBQESA-N 267.281 0.881 0 40 CCAB Nc1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1 8829605 UVRJLGRUYQVUNT-UHFFFAOYSA-N 289.320 0.775 0 40 CCAB C[C@@H](NC(=O)CNC1(C(N)=O)CC1)c1cccs1 89910174 KBMZDQBAWQFEQL-MRVPVSSYSA-N 267.354 0.533 0 40 CCAB C[C@H](NC(=O)COc1ccc(CC#N)cc1)C(=O)O 95425343 FKWVLALHYJTCIV-VIFPVBQESA-N 262.265 0.721 0 40 CCAB CSCC(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1 76045013 QLFNSRZVLBBOPZ-QMMMGPOBSA-N 256.331 0.376 0 40 CCAB CN1C[C@@H]2OC[C@H](CCOCC(=O)N(C)C)[C@@H]2C1 306127915 GKOCINRNPOJBOK-SRVKXCTJSA-N 256.346 0.058 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2ccc(Cl)cn2)CCO1 79729003 PFGJQHHMEAMRDM-SECBINFHSA-N 270.672 0.661 0 40 CCAB CCC1CCC(NC(=O)C(=O)NCCOC)CC1 408707129 KHSSWPZXBJUKEQ-UHFFFAOYSA-N 256.346 0.834 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1[C@@H](CN)C(F)(F)F 37169671 IQSAMYDCVKCCPV-SFYZADRCSA-N 253.268 0.429 0 40 CCAB O=C(NN1CCOCC1)[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)O 35898200 FZGXONSIECFBAS-WHOHXGKFSA-N 280.324 0.263 0 40 CCAB CNC(=O)[C@H]1CCCN(C(=O)c2cscn2)C1 72368647 HKPHACYUJPIDNM-QMMMGPOBSA-N 253.327 0.741 0 40 CCAB CN1C[C@@H](C(=O)N2CCN3CCCC[C@@H]3C2)CC1=O 226097510 QPKBBDICFQIPDY-NWDGAFQWSA-N 265.357 0.161 0 40 CCAB COCCNC(=O)COc1ccc(-c2nnn(C)n2)cc1 96232608 UPZIXFLHHSOGEA-UHFFFAOYSA-N 291.311 0.019 0 40 CCAB O=C(NCC1CC1)c1noc(-c2ccc[nH]c2=O)n1 96125551 JCRUWZVSJGZJPF-UHFFFAOYSA-N 260.253 0.565 0 40 CCAB CCNC(=O)N1CC[C@H](N2C(=O)[C@H]3CCCN3C2=O)C1 239367097 AHJVQKXKGMKZHN-VHSXEESVSA-N 280.328 0.217 0 40 CCAB Cc1nc(NC(=O)[C@@]2(C)CN(C=O)CCO2)sc1C 257242634 IDKDEGMHALBGIB-GFCCVEGCSA-N 283.353 0.946 0 40 CCAB O=C(O)CCC(=O)N[C@@H]1CC[C@@H](Oc2cccnc2)[C@@H]1O 257262078 LJYPGHLDGXAPEL-JTNHKYCSSA-N 294.307 0.333 0 40 CCAB CC(C)c1ccoc1C(=O)NS(=O)(=O)c1cnnn1C 252479350 BDJBWEYVICKEEK-UHFFFAOYSA-N 298.324 0.650 0 40 CCAB NC(=O)NC1CCN(c2ccnc(C(=O)O)c2)CC1 650765648 ZOTFAXJDQKJMDK-UHFFFAOYSA-N 264.285 0.417 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1conc1C 585276654 GYSLANIXEYNOLY-ZDUSSCGKSA-N 281.312 0.480 0 40 CCAB CCN(CC)C(=O)CNS(=O)(=O)N(CC)CC 64402504 GOJOAQJFXGJNEL-UHFFFAOYSA-N 265.379 0.031 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CNCC[C@H]1C 71413090 MKPQPOLWDCEZDP-GMSGAONNSA-N 272.374 0.303 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)c1cc(Cl)c[nH]1 88374165 OGRYBTDUOPPAGO-MRVPVSSYSA-N 258.661 0.594 0 40 CCAB C[C@@H](C[S@@](C)=O)N(C)CC(=O)NCc1ccco1 96012880 UBVCYWYSZGVLMV-YPMLDQLKSA-N 272.370 0.595 0 40 CCAB COC(=O)C[C@@H]1S/C(=C/C(=O)N2CCCCC2)NC1=O 5241809 GKBHPSLXQJFXRU-WKMLFNHBSA-N 298.364 0.635 0 40 CCAB COC(=O)C[C@@H]1CCC2(OCCO2)[C@@]1(C)C(=O)OC 5809879 PHRYXGMMIMYDCT-JOYOIKCWSA-N 272.297 0.882 0 40 CCAB CCC/C=c1/[nH]c(=O)/c(=C/c2ccc(OC)cc2)[nH]c1=O 17108914 ZBENUBPNMSLUBB-MHIARMDDSA-N 286.331 0.481 0 40 CCAB CCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1 10041680 MVKHLJZZHGHIMX-VIFPVBQESA-N 256.327 0.490 0 40 CCAB Cc1cnccc1OCC1CCN(CC(N)=O)CC1 1889070552 ZIKXDFJIRGBNCY-UHFFFAOYSA-N 263.341 0.966 0 40 CCAB CO[C@H](CNC(=O)C(=O)NCc1ccco1)c1ccco1 244983844 ITJTXTGSSIHHKA-GFCCVEGCSA-N 292.291 0.993 0 40 CCAB COc1cnc(O[C@@H]2CCN(Cc3noc(C)n3)C2)nc1 2087130537 VSFVRQNJUJTPNQ-SNVBAGLBSA-N 291.311 0.830 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccccc1F)OC 4583657 AWRVKIMJMMQRRX-UHFFFAOYSA-N 270.260 0.499 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)Nc1ccc(N(C)C)cc1 10017416 HXEMJTZZTZBBJQ-SNVBAGLBSA-N 279.340 0.842 0 40 CCAB Cc1cc(C(=O)NC[C@]2(OCCO)CCOC2)c(C)o1 617715796 BKTJDNFBDGAZFA-CQSZACIVSA-N 283.324 0.794 0 40 CCAB CN(C)[C@@H](CNC(=O)Cn1cnnn1)c1ccsc1 45522898 OBLGMCPPXXMZGQ-JTQLQIEISA-N 280.357 0.154 0 40 CCAB CCc1ccc(S(=O)(=O)N(C)CC(N)=O)s1 41353589 BVZIFCOASSPKOE-UHFFFAOYSA-N 262.356 0.416 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)Cc1cccc(Cl)c1 52945268 HULJIRPVJCSRKZ-NEPJUHHUSA-N 268.744 0.986 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]1O2 107263012 VKIAOBXJFZQJKC-RWMBFGLXSA-N 261.325 0.417 0 40 CCAB CC(C)Cn1c(=O)n(C)c(=O)c2cc(C(=O)O)cnc21 22154802 AJWUFUKUIKPCSI-UHFFFAOYSA-N 277.280 0.449 0 40 CCAB O=C(c1n[nH]c(O)n1)N1CC[C@@H](Oc2ccccc2)C1 75139036 ZUMYRVGKHPQAEH-SNVBAGLBSA-N 274.280 0.804 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2Cc2cccs2)N1CCO 107251682 FXGCWKRYNKJSIV-VXGBXAGGSA-N 266.366 0.916 0 40 CCAB O=C1CN(CC(=O)N[C@H](c2ccccc2)C2CC2)CCN1 26195431 RISBGVOLUPELFF-MRXNPFEDSA-N 287.363 0.686 0 40 CCAB COCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 1726543 BNHCAJLLAYOWOA-UHFFFAOYSA-N 272.326 0.629 0 40 CCAB CCCNC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 57426474 YDJXMIRQFCCEJN-UHFFFAOYSA-N 281.337 0.288 0 40 CCAB CNC(=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(F)c(F)c1 12862703 AFLWQHGOQWXQOB-LURJTMIESA-N 285.250 0.154 0 40 CCAB Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1c[nH]cn1 81073416 XEGNGAKUAMTIMW-MRVPVSSYSA-N 282.329 0.123 0 40 CCAB Cc1nc(/C=C/C(=O)NC[C@@H]2COCCO2)cs1 48809325 SFIJSGFSCDMPSC-KXMPLOMGSA-N 268.338 0.996 0 40 CCAB CCN1CCN(c2nc3ccccn3c(=O)c2C=O)CC1 3882580 GMZLSUYJTQDLMD-UHFFFAOYSA-N 286.335 0.649 0 40 CCAB CC[C@@H]1COCCN1C(=O)c1csc(CCN)n1 90947504 HUMIOBVPEPAPMY-SECBINFHSA-N 269.370 0.895 0 40 CCAB O=C(CN1CCCC[C@H]1CCO)N1CCOCC1 49801109 HMUBFTSQSGLXQV-LBPRGKRZSA-N 256.346 0.082 0 40 CCAB CC(C)[C@H](C(=O)N[C@@H]1CCN(C(N)=O)C1)N1CCCCC1 114367155 HTIUNIRVJRUDRV-CHWSQXEVSA-N 296.415 0.766 0 40 CCAB N/N=c1\sc2cc(C(=O)O)ccc2n1CCO 4811530 FXUISEUVKDQTSR-BENRWUELSA-N 253.283 0.168 0 40 CCAB O=C(Cc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 5900013 IIAOMJPEQNIIDO-LLVKDONJSA-N 253.323 0.532 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2cccn2C)CC1 69697990 AAKKFGCWNBDJNQ-LBPRGKRZSA-N 265.357 0.554 0 40 CCAB CCOCCC(=O)N1CCN(CC(C)(C)O)CC1 69928291 STHTXQLHQCXEHH-UHFFFAOYSA-N 258.362 0.328 0 40 CCAB CC(C)[C@@H]1CN(C)CCN1C(=O)NCc1ncn(C)n1 92376639 FNOVUPFFCVHZLW-NSHDSACASA-N 280.376 0.297 0 40 CCAB C[C@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCO1 89894314 CTTCIXPWSNJDEY-AXFHLTTASA-N 290.385 0.382 0 40 CCAB CN1CC[C@@H](C(=O)NC2(C(=O)O)CCCCC2)CC1=O 72276980 FWVVGDKGBPUVAO-SNVBAGLBSA-N 282.340 0.759 0 40 CCAB CN1CCO[C@H](C(=O)N2CCc3ccccc3[C@@H]2CO)C1 97097708 WXPZFINWGLTKFD-GJZGRUSLSA-N 290.363 0.435 0 40 CCAB CCOC(=O)[C@H](Cc1ccccc1)N(C)CC(=O)NC 95398609 GWQLOYLISHRKHA-ZDUSSCGKSA-N 278.352 0.839 0 40 CCAB CCCCCNC(=O)N1CC[C@H](S(N)(=O)=O)C1 95461010 RYRBKTBJTARIML-VIFPVBQESA-N 263.363 0.249 0 40 CCAB CC(C)N1C[C@@H](C(=O)Nc2c[nH]ccc2=O)CC1=O 71957298 ZITZWJGGQPBCCQ-VIFPVBQESA-N 263.297 0.570 0 40 CCAB COCCn1cnnc1[C@H]1CCCN(C(C)=O)C1 72382236 AEAMARPEUYDKGI-NSHDSACASA-N 252.318 0.650 0 40 CCAB C[C@@H](NC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1)C1CC1 43842765 GMKFXDWEJHTWHH-MWLCHTKSSA-N 289.401 0.508 0 40 CCAB Cc1ccc(CN(CCO)[C@@H]2CCS(=O)(=O)C2)cc1 72970832 RQHSNETUBVBQSS-CQSZACIVSA-N 283.393 0.976 0 40 CCAB Cc1ncc2c(c1CNC(=O)c1cnn[nH]1)CCNC2 72137017 DLTPYBSGAMTUNG-UHFFFAOYSA-N 272.312 0.084 0 40 CCAB CN(C)CC(=O)Nc1cnn(CC2CCNCC2)c1 72343516 QNOLCAOXOSVKMY-UHFFFAOYSA-N 265.361 0.383 0 40 CCAB CCO[C@H]1C[C@@](O)(CNC(=O)Cc2ccn(C)n2)C1(C)C 191741972 LAENIPTWFVNBHC-SWLSCSKDSA-N 295.383 0.645 0 40 CCAB CCCn1cc(C(=O)NCCc2cncn2C)cn1 97098139 ZKILAAJBIXCROS-UHFFFAOYSA-N 261.329 0.999 0 40 CCAB Cc1nc(CN2CCOC[C@@]3(CNCCO3)C2)cs1 96229555 SWOOGQXWCSXYCU-CYBMUJFWSA-N 283.397 0.642 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc2c(c1)OC(F)(F)O2 96528501 XWURUDWFROBDGK-UHFFFAOYSA-N 295.219 0.371 0 40 CCAB CCO[C@@H]1C[C@H](NC(=O)c2n[nH]c(=O)[nH]2)C1(CC)CC 96454982 XBJSZXRODQWNHY-DTWKUNHWSA-N 282.344 0.812 0 40 CCAB COCC(=O)N1CCOC[C@@H]1c1csc(C)n1 96218742 IZQBVBKQSOQRFF-SNVBAGLBSA-N 256.327 0.998 0 40 CCAB CC(C)C(=O)N1CCCn2c(CN(C)C)nnc2C1 96259708 JZYYGQCBTGNGDD-UHFFFAOYSA-N 265.361 0.728 0 40 CCAB COCC[C@@H]1CN(C(=O)c2ccncn2)Cc2ccnn21 247896428 UZGUBOGLUZPZDY-GFCCVEGCSA-N 287.323 0.907 0 40 CCAB Cc1cc(C(=O)N2CC[C@@H](c3ccn[nH]3)C2)nc(O)n1 257284541 PDBZHVTUSWQQIJ-SECBINFHSA-N 273.296 0.843 0 40 CCAB CNC(=O)[C@H]1CN(Cc2csc(C)n2)CCN1C(C)=O 257281084 ONNLTPLVSKRWKB-GFCCVEGCSA-N 296.396 0.230 0 40 CCAB CCS(=O)(=O)N1CCNC[C@@H]1c1ccccc1OC 257280400 OKRHRTQBNRFRAV-GFCCVEGCSA-N 284.381 0.991 0 40 CCAB CC(=O)N1CCOC[C@@](O)(COc2cccc(F)c2)C1 585269156 KUUKLNSEXWUUJX-CQSZACIVSA-N 283.299 0.814 0 40 CCAB CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCCNC1=O 42478544 VJUMPHFDYOBTEY-JTQLQIEISA-N 299.371 0.686 0 40 CCAB Cc1nn(C)c2ncc(NC(=O)[C@H](C)S(C)(=O)=O)cc12 45768061 UVGSXAMEDAOVBZ-QMMMGPOBSA-N 296.352 0.648 0 40 CCAB OCCN1CCN(CCOc2cccc(F)c2)CC1 48060770 ZCKMYDLFSRGTEK-UHFFFAOYSA-N 268.332 0.814 0 40 CCAB CCN1CCN(CC(=O)OC2CCCCCC2)C(=O)C1=O 66520463 PYQYQWCYCWMKCR-UHFFFAOYSA-N 296.367 0.943 0 40 CCAB COc1ccccc1NC(=O)N1C[C@@H](O)C[C@H]1CO 89481752 XYDAXLGDXLJUMM-UWVGGRQHSA-N 266.297 0.655 0 40 CCAB NC(=S)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 5685507 XBUBCZKZEGLFRJ-JTQLQIEISA-N 263.322 0.997 0 40 CCAB C1C[C@H](c2nnc3n2CCNCC3)N(CC2CC2)C1 19710721 VPBCSAKMNLLYNG-GFCCVEGCSA-N 261.373 0.971 0 40 CCAB Cc1cn[nH]c1[C@@]1(C)CN(S(C)(=O)=O)CCO1 205672829 UYSBZNKAKAGRLD-SNVBAGLBSA-N 259.331 0.225 0 40 CCAB Cn1cc(C(=O)Nc2cnn(C[C@@H]3CCCCO3)c2)nn1 390827695 JFEVAFSMBHFQLH-NSHDSACASA-N 290.327 0.833 0 40 CCAB O=C(O)CS(=O)(=O)NC1CCN(c2ccccn2)CC1 37016233 ZTUJCXAHANWGFD-UHFFFAOYSA-N 299.352 0.054 0 40 CCAB CC(C)(C)NC(=O)CN1CCC[C@@H](NC(=O)C2CC2)C1 1420972640 DFTLTDBLEIIDOV-GFCCVEGCSA-N 281.400 0.892 0 40 CCAB CCCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2 5250971 WMTLRJXPOLHEKN-UHFFFAOYSA-N 264.281 0.923 0 40 CCAB O=C(c1cncc(F)c1)N1CC(CN2C(=O)COC2=O)C1 575617571 XEYNDZZUDXYALA-UHFFFAOYSA-N 293.254 0.272 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C[C@@]23C=C[C@H]1O3 100001985 ZIXZUJGRFYPACJ-DMIRSCGOSA-N 279.292 0.032 0 40 CCAB COc1ccccc1CCNC[C@@]1(O)CCCN(C)C1=O 11818784 RGCCDVYFNIBRJH-INIZCTEOSA-N 292.379 0.811 0 40 CCAB O=C(Nc1nnc[nH]1)[C@H]1CC(=O)N(CC(F)(F)F)C1 29666949 CRIWJTYLEYCIAG-YFKPBYRVSA-N 277.206 0.154 0 40 CCAB O=C(NCCN1CCN(c2ccccc2)CC1)c1cc[nH]n1 52567034 VWGVKSGPAHDERL-UHFFFAOYSA-N 299.378 0.962 0 40 CCAB O=C1CC[C@@H](C(=O)NCCc2ccccc2F)N1 60443002 JFXHKWRPKDXHKM-NSHDSACASA-N 250.273 0.763 0 40 CCAB Cn1ncc(NC(=O)/C=C/c2ccco2)c1C(N)=O 2774829 JIOSYHOCZOCHOX-SNAWJCMRSA-N 260.253 0.764 0 40 CCAB COc1ccc(OC)c([C@H](O)CN2CCNC(=O)C2)c1 69157766 LKBJWXVDQITYBK-GFCCVEGCSA-N 280.324 0.169 0 40 CCAB CC(C)N(C)C(=O)Cn1nnn(-c2ccccc2)c1=O 8251190 GUEAARNGVBMCFX-UHFFFAOYSA-N 275.312 0.296 0 40 CCAB O=C(c1ccccc1F)N1CCS(=O)(=O)CC1 37735371 YSHKYBJGDGXHJN-UHFFFAOYSA-N 257.286 0.696 0 40 CCAB CNC(=O)[C@@H](C)NC(=O)c1cc2c(C)nn(C)c2s1 55961219 YOIUZTJFIYHGSN-SSDOTTSWSA-N 280.353 0.808 0 40 CCAB CCCn1nc(C(=O)N[C@@H](C(=O)OC)C(C)C)ccc1=O 35219310 RNRXKKMEGAAMQV-GFCCVEGCSA-N 295.339 0.581 0 40 CCAB CS(=O)(=O)CCn1cnc2ccccc2c1=O 58158664 JTXMRELRDVGYRD-UHFFFAOYSA-N 252.295 0.441 0 40 CCAB O=C(Nc1cccnc1)N[C@H]1CCS(=O)(=O)C1 44889717 DRDGLQMUUPGHJJ-VIFPVBQESA-N 255.299 0.390 0 40 CCAB CC(=O)NCCNC(=O)c1ccc(NC(=O)C2CC2)s1 27671942 USPSDSQGEYLSRZ-UHFFFAOYSA-N 295.364 0.963 0 40 CCAB CCN1C[C@@H](C(=O)N[C@@H]2COc3ccccc3C2)CC1=O 58293609 PZSJHHBMLMSDPH-STQMWFEESA-N 288.347 0.975 0 40 CCAB CN(C)S(=O)(=O)NCCOc1ccc(F)cc1 28332608 PKKNRUFORTVJNX-UHFFFAOYSA-N 262.306 0.601 0 40 CCAB COCCCNC(=O)COc1ccc(C(=O)O)cc1 13034623 MFWCBZGEOUOEHD-UHFFFAOYSA-N 267.281 0.916 0 40 CCAB CC(=O)C[C@]1(NC(C)=O)C(=O)N(C)c2ccccc21 13625631 PRLPAFGAWPMKBR-CQSZACIVSA-N 260.293 0.974 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H](C)O)cc1C 4218964 OYGCRHLXODFVBW-ONGXEEELSA-N 287.337 0.416 0 40 CCAB in-vitro C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(N)=O 4462716 VZLPHMQPCLDNJF-ZCFIWIBFSA-N 280.305 0.761 0 40 CCAB CC[C@@H]1CN(CCS(C)(=O)=O)CCN1CCOC 69738069 GNLKJASCAAMCHF-GFCCVEGCSA-N 278.418 0.074 0 40 CCAB CCOCCN1CCN(CCNC(C)=O)C[C@H]1CC 69738435 ZDALGSSRAGTOPM-CQSZACIVSA-N 271.405 0.555 0 40 CCAB O=C(CNC(=O)c1cccs1)NC[C@@H]1CCCO1 6603017 FKKXDIGCMVMOKA-VIFPVBQESA-N 268.338 0.773 0 40 CCAB CCc1nn(C)c(-c2nnc(S)n2N)c1Cl 8681113 OJBORRDBVXAOAG-UHFFFAOYSA-N 258.738 0.897 0 40 CCAB O=C(c1n[nH]cc1Cl)N1CCN2CCC[C@H]2C1 28226538 UAINFNRHCPWTQF-QMMMGPOBSA-N 254.721 0.983 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1 8755311 HHQJAXSWUYSJAG-UHFFFAOYSA-N 296.348 0.352 0 40 CCAB COC(=O)Cc1csc(NS(C)(=O)=O)n1 9419472 YUCYQPSSGYYJFM-UHFFFAOYSA-N 250.301 0.230 0 40 CCAB O=C(O)c1nccnc1C(=O)Nc1ccccc1CO 72401837 CVJGCPVNTXTRPE-UHFFFAOYSA-N 273.248 0.919 0 40 CCAB Cn1nccc1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1 78788869 AWMCJHYZFFAAQY-WCQYABFASA-N 278.356 0.091 0 40 CCAB COCC[C@H](NC(=O)COc1ccc(C)c(C)c1)C(N)=O 95463325 SUJWGGBVGNNSOL-ZDUSSCGKSA-N 294.351 0.689 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H](S(N)(=O)=O)C1 79112750 AGBDEMSPPIPSGR-SSDOTTSWSA-N 250.320 0.284 0 40 CCAB in-vitro COCCOCCN1CCC[C@H](C(=O)N(C)C)C1 79407074 CMFDIWPXOPQDMZ-LBPRGKRZSA-N 258.362 0.450 0 40 CCAB Nc1cccc(CS(=O)(=O)N2CCC(O)CC2)c1 37053084 JGNLRBOBFISFQX-UHFFFAOYSA-N 270.354 0.555 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)CCO1 36076095 BISFIFXHEGHGRY-VIFPVBQESA-N 285.321 0.825 0 40 CCAB Cn1cc(CNC(=O)N[C@@H]2CC(=O)N(C(C)(C)C)C2)cn1 78907102 DSKRJQIBHZKRFN-LLVKDONJSA-N 293.371 0.619 0 40 CCAB COCC(=O)N1CCO[C@@H](c2ccc(N(C)C)cn2)C1 72380987 DTLPNBSYGYRHJR-CYBMUJFWSA-N 279.340 0.694 0 40 CCAB CC[C@H](C)OC(=S)N[C@H]1CCS(=O)(=O)C1 40166693 GWCNNTWOFQVTGP-YUMQZZPRSA-N 251.373 0.863 0 40 CCAB COC(=O)[C@@H](OC(=O)c1ccc(=O)n(C)n1)C(C)C 61383537 JYJHPSZMMRTEQJ-JTQLQIEISA-N 268.269 0.135 0 40 CCAB Nc1ccc(N2CCOCC2)c(C(=O)NC2CC2)c1 225486573 HNVZLGDLEMVLHD-UHFFFAOYSA-N 261.325 0.998 0 40 CCAB COCCN1CCCN(Cc2cncs2)CC1=O 191701510 BRTMNQDPOPWENM-UHFFFAOYSA-N 269.370 0.824 0 40 CCAB CCOCCO[C@H]1CCN(C(=O)[C@@H]2CCCN2)C1 195554699 AFYWBLBOLPGHTP-RYUDHWBXSA-N 256.346 0.392 0 40 CCAB CC(C)C(=O)Nc1cc(C(=O)NC[C@@H]2CCCO2)nn1C 46089047 SLDNHWYJMWROOD-JTQLQIEISA-N 294.355 0.923 0 40 CCAB Cn1cccc1[C@@H](O)CNC(=O)C(=O)NC1CCCC1 75155139 KPGDTZFTMMCLNL-LBPRGKRZSA-N 279.340 0.234 0 40 CCAB Cc1ccc(OCC(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)cc1 85468944 OTSFWMIAKGBISC-YRGRVCCFSA-N 279.336 0.622 0 40 CCAB CN(C)CCN(Cc1cccs1)S(=O)(=O)N(C)C 84043088 LTGQEFGZAGOVNL-UHFFFAOYSA-N 291.442 0.918 0 40 CCAB CN(C)C(=O)[C@@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 96510342 SVPZAFDSPURKHQ-NXEZZACHSA-N 271.361 0.577 0 40 CCAB CC1(C)OC[C@H]([C@@H]2O[C@H](O)[C@@H]3OC(C)(C)O[C@H]23)O1 146332326 JWWCLCNPTZHVLF-ZOZBQHSOSA-N 260.286 0.375 0 40 CCAB CC(C)c1ccccc1NC(=O)C(=O)NCCO 97074679 GFJVTTYHUQKALP-UHFFFAOYSA-N 250.298 0.857 0 40 CCAB CCOC(=O)CN1C[C@H](NC(=O)OC(C)(C)C)CC1=O 95630434 ZETKZNHGSXBBDS-SECBINFHSA-N 286.328 0.675 0 40 CCAB CNCC(=O)N1CCC[C@@H](Cc2cnc(NC)cn2)CC1 257201858 AJIRUMJDCVUJBK-GFCCVEGCSA-N 291.399 0.909 0 40 CCAB CCc1nc(C)c(CN2CC[C@H]3OCC(=O)N[C@H]3C2)[nH]1 257319763 VTYXOQSFYUFGTJ-NWDGAFQWSA-N 278.356 0.370 0 40 CCAB N[C@H]1CCCN(CC(=O)N2CCCCCC2)C1=O 256052643 ODGFIIFTOJRFEH-NSHDSACASA-N 253.346 0.339 0 40 CCAB Cc1cc(O)nc([C@@H]2CN(Cc3nccn3C)CCO2)n1 257251559 JRGAXZKXVWQORN-NSHDSACASA-N 289.339 0.798 0 40 CCAB CCOCC(=O)N1CC2(C1)OCC[C@@H]2CCOC 575404130 QAFXCFUARQNFAU-NSHDSACASA-N 257.330 0.677 0 40 CCAB COCC(=O)NC[C@H]1CN(C(=O)C(C)C)Cc2ccnn21 575404881 FLCQWQDVQDEPST-LBPRGKRZSA-N 294.355 0.185 0 40 CCAB CO[C@H]1CN(Cc2cc[nH]n2)C[C@@H]1CC(=O)N1CCCC1 585276430 OQFBTWDNTVTQFY-JSGCOSHPSA-N 292.383 0.869 0 40 CCAB CC(C)(C)OC(=O)N[C@H](Cc1ncc[nH]1)C(=O)O 44295096 IGFVLNAGEZUMMM-SSDOTTSWSA-N 255.274 0.930 0 40 CCAB in-vitro Cc1c(C(=O)NCc2ccc(C(N)=O)cc2)cnn1C 48432992 OLXISUQDBWTFMQ-UHFFFAOYSA-N 272.308 0.757 0 40 CCAB O=C1NCCCC[C@H]1Sc1nnnn1C1CCOCC1 69323716 GNJNHHAFLGIGPC-SNVBAGLBSA-N 297.384 0.785 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2ccncc2Cl)CCO1 91449346 BYARUPUQHVYSGS-VIFPVBQESA-N 270.672 0.661 0 40 CCAB Cc1nnc2ccc(N3CC(N(C)c4ncccn4)C3)nn12 585606784 GIACFMJRZCMMMH-UHFFFAOYSA-N 296.338 0.548 0 40 CCAB CN1CCO[C@H](C(=O)Nc2cccc(CCCO)c2)C1 96006547 NGXGDEGVEYDTEO-AWEZNQCLSA-N 278.352 0.881 0 40 CCAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 101950086 FOHSNFBJZWGBMS-ZXZZCXTASA-N 253.254 0.014 0 40 CCAB CC1=C(C(N)=O)[C@H](c2c(Cl)cnn2C)n2ncnc2N1 17023394 VVORUJNTALADOU-SECBINFHSA-N 293.718 0.439 0 40 CCAB Cn1c(=O)c2nc([C@H]3CC=CCC3)[nH]c2n(C)c1=O 17420230 VUVQIGQQUJUTRY-QMMMGPOBSA-N 260.297 0.784 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@@H](Oc2cnccn2)C1 225476843 PLZHIEDIQALLBN-GFCCVEGCSA-N 292.339 0.772 0 40 CCAB O=C1[C@H](N2CC[C@@H](O)C2)CCN1CC(F)(F)F 225522840 RAZRJYQEXIILOU-HTQZYQBOSA-N 252.236 0.216 0 40 CCAB CO[C@@H]1COC[C@@H](CNCc2c(C)n[nH]c2C)[C@@H]1O 643585675 YCGRICFHKHRHAO-RTXFEEFZSA-N 269.345 0.138 0 40 CCAB COCC(=O)NC[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1 9034317 OXWDVODYXJZUCL-GFCCVEGCSA-N 294.326 0.937 0 40 CCAB COCC(=O)N1CCC[C@@H](Oc2ncc(F)cn2)C1 575606523 WLHLWIPQRHRRQE-SNVBAGLBSA-N 269.276 0.632 0 40 CCAB NC(=O)c1ccccc1OCC(=O)NC[C@@H]1CCCO1 9248055 XONOUPNWAMVOGM-JTQLQIEISA-N 278.308 0.460 0 40 CCAB CN(CCCO)C1CCN(Cc2csnn2)CC1 330366841 DFCLTKHDDBGBJW-UHFFFAOYSA-N 270.402 0.817 0 40 CCAB CN(C)C(=O)NC1CC2(CCN(C(=O)CCF)C2)C1 2056224967 LEWBZDZOYZQTBM-UHFFFAOYSA-N 271.336 0.998 0 40 CCAB C[C@H](OC(=O)CCCCCNC(=O)[C@@H](C)O)C(=O)O 2060999912 PLCNEEVPJCANQK-BDAKNGLRSA-N 275.301 0.060 0 40 CCAB Cc1oncc1C(=O)N1CC(Nc2ncccn2)C1 238960995 YLMMSBFSBDLTQH-UHFFFAOYSA-N 259.269 0.710 0 40 CCAB CCOC(=O)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 39271062 MNMDZSAWTQOEHX-RKDXNWHRSA-N 259.302 0.920 0 40 CCAB O=C(CN1CCOCC1)NC[C@H]1OCCc2ccccc21 20064377 XXHSOBBCNPHKFE-OAHLLOKOSA-N 290.363 0.749 0 40 CCAB CNC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 80412 DVLJSJKVWLGBKM-UHFFFAOYSA-N 270.354 0.815 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)CCO1 40493605 VNKVQGZURWMDKG-MNOVXSKESA-N 290.385 0.048 0 40 CCAB C[C@@]12CCC(=O)N1[C@@H](C(=O)NCc1cc[nH]n1)CS2 40437878 BDNHLIGADYDNGY-BXKDBHETSA-N 280.353 0.480 0 40 CCAB O=S(=O)(NC[C@@H]1CCOC1)c1ccc2c(c1)OCCO2 45743232 FYRJHMJCPOTCSI-JTQLQIEISA-N 299.348 0.773 0 40 CCAB CCCCCC(=O)NC(=S)Nc1nnn(C)n1 1851615 IQTZSDTXWVQZBA-UHFFFAOYSA-N 256.335 0.603 0 40 CCAB CC(C)NC(=O)c1cc(C(=O)NC(C)C)n(C)n1 20617500 GWKAMZNMVXNXLS-UHFFFAOYSA-N 252.318 0.697 0 40 CCAB c1cc2nnnn2nc1N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1 108085486 UUOKFHYIBKLPCE-SRVKXCTJSA-N 285.355 0.440 0 40 CCAB Nc1nc(CCCCCCCc2n[nH]c(N)n2)n[nH]1 8653184 JVHWVLLANDAWPO-UHFFFAOYSA-N 264.337 0.823 0 40 CCAB O=c1c(NCCCO)c(NCc2ccco2)c1=O 101695619 IBRRDIZCAUFHIS-UHFFFAOYSA-N 250.254 0.282 0 40 CCAB CC1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 11990871 CDMZZZUIRDWRFW-SNVBAGLBSA-N 281.399 0.235 0 40 CCAB C[C@@H]1NC(=S)N(CC(=O)NCc2ccco2)C1=O 9476916 KZBWDPNHHLGXCB-ZETCQYMHSA-N 267.310 0.001 0 40 CCAB O=C(O)[C@H]1CCCC[C@H]1C(=O)NN1CCOCC1 484083 BUEGOBZNNRGGOC-ZJUUUORDSA-N 256.302 0.241 0 40 CCAB COc1ccc(C2=NO[C@H]3[C@H]4CO[C@@H](O4)C(=O)[C@H]23)cc1 102981546 LEMKRLXDXXQHNC-OAACRXHESA-N 275.260 0.739 0 40 CCAB COCCOCC(=O)NCc1ccc(N(C)C)nc1 42497961 SBXJGUJSOBSBLQ-UHFFFAOYSA-N 267.329 0.427 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCC(=O)NC2)C1 47721191 LDCWMUYUELDXSQ-WDEREUQCSA-N 282.340 0.314 0 40 CCAB NNc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCC2 3266619 KGJBVANRADIKGS-UHFFFAOYSA-N 282.307 0.766 0 40 CCAB CCCCN1CCC(NC(=O)N2CCNC(=O)[C@H]2C)CC1 106552411 HJIFSHVKZMRYHP-GFCCVEGCSA-N 296.415 0.781 0 40 CCAB CC[C@@H]1CN([C@@H]2CCOC2=O)CCN1C[C@H](C)O 106906749 QHNXOWWQDGHQHP-QJPTWQEYSA-N 256.346 0.079 0 40 CCAB CC(C)=C[C@H]1[C@H](C(=O)NCCS(N)(=O)=O)C1(C)C 56862680 YKUGLSJZQLFQPJ-VHSXEESVSA-N 274.386 0.630 0 40 CCAB C[C@@H](OCc1ccccc1)C(=O)N1CCN(CCO)CC1 35233891 XUJICKQSPSCSNM-CQSZACIVSA-N 292.379 0.728 0 40 CCAB COCC(=O)N1CCN(Cc2cc(C)no2)CC1 44890574 BLSJKLGYCPPCMH-UHFFFAOYSA-N 253.302 0.274 0 40 CCAB CNC(=O)COC(=O)c1ccc2c(c1)OCCO2 10239580 NUDGMVYLYFLVHN-UHFFFAOYSA-N 251.238 0.361 0 40 CCAB Cn1ncc2c(=O)n(Cc3ccc(C(N)=O)cc3)cnc21 12820081 JNJYRTIPGMYONA-UHFFFAOYSA-N 283.291 0.277 0 40 CCAB O=C(Cn1ccnc1)NC(=O)Nc1ccc2c(c1)OCO2 10809868 JDTGDZHBCPPYBN-UHFFFAOYSA-N 288.263 0.960 0 40 CCAB CCNC(=O)N1CCCC[C@@H]1CCNS(C)(=O)=O 48646690 JTHCJSAANGILSP-SNVBAGLBSA-N 277.390 0.510 0 40 CCAB CCCCS(=O)(=O)N(C)CC(=O)Nc1cc(C)on1 48905507 VWFVLTVOHRYHKB-UHFFFAOYSA-N 289.357 0.983 0 40 CCAB CC1=NNC(=O)C1(Br)Br 4530439 QQQQLBQGDDSBCA-UHFFFAOYSA-N 255.897 0.978 0 40 CCAB in-vitro CCCCn1nnnc1CN1CCC[C@H]1Cn1cncn1 69597602 VDSDVKOCNRLTBI-LBPRGKRZSA-N 290.375 0.729 0 40 CCAB NC(=O)N[C@@H]1CS[C@@H](CCCCC(=O)O)[C@H]1O 15108261 UKJJZFZUQAQORR-FJXKBIBVSA-N 262.331 0.145 0 40 CCAB COC(CNC(=O)[C@@H]1CCCN(c2ncccn2)C1)OC 9050203 FEDAUHQOIYHVHS-LLVKDONJSA-N 294.355 0.428 0 40 CCAB Cc1nnc2ccc(C(=O)N3CCN(C)C[C@@H]3C)cn12 89740912 WZKZRTCXUKSIEJ-JTQLQIEISA-N 273.340 0.814 0 40 CCAB Cc1nc(C)n(C[C@H]2CN(CCn3cccn3)CCO2)n1 72253526 FQKGHGBXNVTKTO-CQSZACIVSA-N 290.371 0.492 0 40 CCAB CNC(=O)[C@H]1CN(C[C@H](O)c2ccc(F)cc2)CCO1 97082041 SZXXOEPIWZTZDB-QWHCGFSZSA-N 282.315 0.306 0 40 CCAB CN(C)c1nccc(N(C)CCN2CCOCC2)n1 77215906 MITPENMFEXCDGW-UHFFFAOYSA-N 265.361 0.311 0 40 CCAB COCCCOC1CN(C(=O)c2ccncc2)C1 89410345 QZYWNKCFQYOBNU-UHFFFAOYSA-N 250.298 0.959 0 40 CCAB O=C(CCc1ccc(F)cc1)NCc1n[nH]c(=O)[nH]1 75093062 QXZCLTHLHKEDHR-UHFFFAOYSA-N 264.260 0.486 0 40 CCAB CC(=O)c1ccc(N[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 4092848 XGENSLWVQPEOBM-PXSMZSCLSA-N 281.308 0.129 0 40 CCAB CCCCNc1ncc(CN[C@H](CO)C(=O)O)cn1 218765771 HXMIPWREFVGJSX-SNVBAGLBSA-N 268.317 0.224 0 40 CCAB CCOC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 217366920 LFHITZOMKXJXIC-WDEREUQCSA-N 291.369 0.811 0 40 CCAB COc1ccc(-c2noc(CNC(=O)CN)n2)cc1 72220471 HNXIIGKLFQUPIF-UHFFFAOYSA-N 262.269 0.320 0 40 CCAB OCc1cccc(-c2nn3c(CO)nnc3s2)c1 41126814 OEGIXHXFXDYEOP-UHFFFAOYSA-N 262.294 0.837 0 40 CCAB Cc1cc(C(=O)NCCCc2cnc3ncnn3c2)no1 225640988 GBRVQYAUCHHMNB-UHFFFAOYSA-N 286.295 0.783 0 40 CCAB C[C@H]1CN(C(=O)[C@@H](C)Oc2cccc(N)c2)CCN1 225400107 BTDODDJIHSVXHF-WDEREUQCSA-N 263.341 0.856 0 40 CCAB NC(=O)c1cc(-n2cnnc2)ccc1N1CCOCC1 226279726 PEEPOXRHYBYMBD-UHFFFAOYSA-N 273.296 0.203 0 40 CCAB O=C(NCCc1nc2cc(F)ccc2[nH]1)[C@@H]1CCNC1 237720319 XGOJPZYQSLOLCC-SECBINFHSA-N 276.315 0.970 0 40 CCAB COc1cccc([C@@H](N)c2nc(Cn3cncn3)n[nH]2)c1 95533547 VOZAOVURDMGOKT-GFCCVEGCSA-N 285.311 0.501 0 40 CCAB COC[C@@H](C)S(=O)(=O)NC[C@@H]1CCN(C2CC2)C1 96427685 SUTCERIFXUAJCP-MNOVXSKESA-N 276.402 0.425 0 40 CCAB CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCNC2 96237882 HXOOWSOLQJOOTE-AWEZNQCLSA-N 263.316 0.836 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1cccc(C)c1 96522026 WKMFYSIPUSQETD-RYUDHWBXSA-N 258.339 0.824 0 40 CCAB CCO[C@H]1C[C@@H](NC(=O)Cn2cnnn2)C12CCCC2 96432487 JZOKAPXMDGDABC-MNOVXSKESA-N 279.344 0.527 0 40 CCAB NC(=O)N1Cc2nccn2C[C@H](Cn2cccn2)C1 96067077 BSOHWXKIYRTRTR-JTQLQIEISA-N 260.301 0.290 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccncc2)Cc2ccnn21 247985225 YQXPQEGXWBEDCF-LBPRGKRZSA-N 285.307 0.221 0 40 CCAB CS(=O)(=O)NCC[C@@H]1CCCN1C(=O)c1cccnc1 257212297 CCSHAQDOGPQSIT-LBPRGKRZSA-N 297.380 0.626 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(CO)C(=O)O 252515799 NSYRSKBNEOYAOD-FOGDFJRCSA-N 270.306 0.260 0 40 CCAB C[C@@H](NS(=O)(=O)C[C@H]1CCCC1(F)F)C(=O)O 263187417 MDUHCDLJZYZQEZ-RNFRBKRXSA-N 271.285 0.814 0 40 CCAB COC(=O)C1(NC(=O)c2cnn3c2OCCC3)CCCC1 90627144 OPTQHEWLEWOOFE-UHFFFAOYSA-N 293.323 0.881 0 40 CCAB CONC(=O)[C@H](C)S(=O)(=O)c1ccc(F)cc1 47305201 RMDFJENBSMAKCY-ZETCQYMHSA-N 261.274 0.666 0 40 CCAB C[C@H]1COCCN1C(=O)c1ccc(-n2cnnn2)cc1 47508569 CJJVPIJCTHSQOS-JTQLQIEISA-N 273.296 0.523 0 40 CCAB CN(C)C(=O)Cn1cc(C(=O)Nc2cccc(F)c2)nn1 56970207 BUQNOIJNDNQCEA-UHFFFAOYSA-N 291.286 0.758 0 40 CCAB O=C1C[C@H](C(=O)NCc2ccccc2)n2ncnc2N1 12652868 ZCVBPOVHUWBVAU-SNVBAGLBSA-N 271.280 0.478 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCCCc2ccccc2)C1 13735451 GBHFIYHKHQUKJC-STQMWFEESA-N 269.366 0.367 0 40 CCAB Cc1cc(N(C)C2CN(c3cnccn3)C2)n2ncnc2n1 1888930521 GGHKJYLZPWRFPJ-UHFFFAOYSA-N 296.338 0.548 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@@H]21 1565550283 XQUHUXKVSBTFRZ-NWDGAFQWSA-N 264.329 0.343 0 40 CCAB CC(C)CNS(=O)(=O)CCNC(=O)c1ccccc1 4940887 JBIHKEBRSAFODT-UHFFFAOYSA-N 284.381 0.992 0 40 CCAB CCNC(=O)C(=O)NC[C@H](c1cccn1C)N1CCCC1 11898295 JERFDHXOWNVRET-CYBMUJFWSA-N 292.383 0.414 0 40 CCAB Cc1ccc(S(=O)(=O)c2cn(C)c(=O)n2C)cc1 53935 OCFGEQWTFOQKLX-UHFFFAOYSA-N 266.322 0.865 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1 119540 DGZUOZYUUABWGX-UHFFFAOYSA-N 277.305 0.981 0 40 CCAB COC1=C(OCc2ccccc2)C(=O)O[C@H]1[C@H](O)CO 1683700 AILQPWFOLPZVON-MNOVXSKESA-N 280.276 0.340 0 40 CCAB Cc1cc(N2CCC3(CC2)OCCO3)nc(N)n1 45726125 PNIFXAUIBGBZKH-UHFFFAOYSA-N 250.302 0.711 0 40 CCAB CCCNC(=O)C(=O)NCCOc1ccccc1 3073536 ZXZOPEZAEOGTOR-UHFFFAOYSA-N 250.298 0.708 0 40 CCAB CCn1nc(C(F)(F)F)cc1C(=O)NCCN 2554734 ABLMJWNYBRWDHV-UHFFFAOYSA-N 250.224 0.610 0 40 CCAB O[C@@H]1CO[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 4831504 KRNWQNYQBBRLMC-SYLRKERUSA-N 252.266 0.221 0 40 CCAB in-vitro O=C(O)COCC(=O)N1CCN(c2ccc(F)cc2)CC1 310928 AHYWATQNXIBIQB-UHFFFAOYSA-N 296.298 0.576 0 40 CCAB CCC(CC)NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 2628317 WGKYPFGHKFCARO-UHFFFAOYSA-N 289.335 0.995 0 40 CCAB Cc1noc([C@@]23CCO[C@@H]2CCN(C(=O)CN(C)C)C3)n1 107710256 YIXCICULPKYASX-BXUZGUMPSA-N 294.355 0.199 0 40 CCAB CCN(CC)CC(=O)NCc1c(C)cc(C)[nH]c1=O 75123704 GTOSUOFYRWUWGN-UHFFFAOYSA-N 265.357 0.950 0 40 CCAB O=C(O)c1cn(CCc2ccccn2)cc(C(=O)O)c1=O 102217213 PRZOUXJXBNQZNB-UHFFFAOYSA-N 288.259 0.882 0 40 CCAB CCNC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 102382221 VMPFWOMVFGTYGX-QSFUFRPTSA-N 262.309 0.320 0 40 CCAB Cc1ncsc1C(=O)NC1CCN(CC(N)=O)CC1 46574769 CLQYIXBKOICBPN-UHFFFAOYSA-N 282.369 0.131 0 40 CCAB Cn1c(SCC(N)=O)nc2c(c1=O)SCC2 9560207 YHUZPMDEOXHYKW-UHFFFAOYSA-N 257.340 0.006 0 40 CCAB O=C(Cn1cnnn1)N1CCN(Cc2ccsc2)CC1 52410195 YRLWNZQOUWOOTO-UHFFFAOYSA-N 292.368 0.079 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1F 9915504 ZHGNVTMLGLJHSQ-QMMMGPOBSA-N 272.251 0.790 0 40 CCAB O=C(O)Cn1c(=O)[nH]c2c(-c3ccccc3)c[nH]c2c1=O 100071640 ZKYPCVFTHJIIDG-UHFFFAOYSA-N 285.259 0.770 0 40 CCAB CCN1CCN(CCCNC(=O)c2cnccn2)CC1 41443388 BOTYDTWTECLPTD-UHFFFAOYSA-N 277.372 0.234 0 40 CCAB O=C(CCc1ccccc1F)N1CCN(CCO)CC1 41435677 ZLSFFDCJGRFOFJ-UHFFFAOYSA-N 280.343 0.895 0 40 CCAB Cc1nnc(NC(=O)CCC(=O)N2CCN(C)CC2)s1 27912478 OFTCZMVSLWGCTO-UHFFFAOYSA-N 297.384 0.339 0 40 CCAB CCc1ccc(OCC(=O)Nc2nnn(C)n2)cc1 558064 KAIQNTVZEZLYJO-UHFFFAOYSA-N 261.285 0.790 0 40 CCAB CCOC(=O)NCCC(=O)N[C@@H](C)[C@@H]1CCCO1 42484045 GRRXUTWENZDAJT-UWVGGRQHSA-N 258.318 0.806 0 40 CCAB COC[C@@H]1CN([C@H]2CCOC2)Cc2nccn2C1 107208675 OTVSRNVXZACKOO-RYUDHWBXSA-N 251.330 0.750 0 40 CCAB CC(C)(C)OC(=O)N1CCN(Cn2cncn2)CC1 22113781 RLXVCEBPWOADHO-UHFFFAOYSA-N 267.333 0.788 0 40 CCAB CN(C)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2125444 ILOSIOKAFLIURU-MNOVXSKESA-N 261.325 0.949 0 40 CCAB biogenic Cn1nc(NCCCc2ccccc2)c(=O)n(C)c1=O 8392850 UTUYGEFHFALVAZ-UHFFFAOYSA-N 274.324 0.524 0 40 CCAB Cc1cnn([C@H](C)[C@H](C)NC[C@H](O)CN2CCOCC2)c1 69459555 VOPQICIVIIFJFC-ZNMIVQPWSA-N 296.415 0.424 0 40 CCAB Cc1nc(CN2CCO[C@H](Cn3cccn3)C2)no1 69419858 YRPIKDVVCJBHAC-NSHDSACASA-N 263.301 0.476 0 40 CCAB CCOC(=O)c1cccc(N[C@H]2CS(=O)(=O)C[C@H]2O)c1 4159065 ALTLMMWOJMQLRP-NWDGAFQWSA-N 299.348 0.433 0 40 CCAB COCCN1CCN([C@H](C)c2nnc(C)o2)CC1 69652360 VSNDYYMIOIGXIG-SNVBAGLBSA-N 254.334 0.703 0 40 CCAB Cn1cnnc1[C@H]1CCCN(C(=O)NC[C@@H]2CCCO2)C1 65410728 XKYLSEDZCUKIFH-RYUDHWBXSA-N 293.371 0.883 0 40 CCAB CC(=O)NCCNc1ccc2nnc(C(F)(F)F)n2n1 14168496 YTIHWWSZMJSSQJ-UHFFFAOYSA-N 288.233 0.691 0 40 CCAB NC(=O)COc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 4557542 JGFBUJVHAXPSTO-KOLCDFICSA-N 282.321 0.339 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccccc2Cn2cncn2)N1 89813934 CLULZMNOHUFAJK-CYBMUJFWSA-N 299.334 0.221 0 40 CCAB O=C(NCCCN1CCOCC1)C(=O)Nc1ccccc1 19831203 KOBPPBMLVPOTFS-UHFFFAOYSA-N 291.351 0.464 0 40 CCAB CCCCc1nnc(NC(=O)[C@H]2CNC(=O)N2)s1 89954892 MINVFSFZKQAZCT-ZCFIWIBFSA-N 269.330 0.501 0 40 CCAB CN(CC(=O)NC(C)(C)C)[C@@H]1CCC[C@@H]1S(C)(=O)=O 84093861 RSIPZIJBQVHTSA-MNOVXSKESA-N 290.429 0.799 0 40 CCAB Cc1nc(S(=O)(=O)N2C[C@H]3CCCN3C[C@@H]2C)cn1C 72282386 HGSYRPHAVLMIDV-CMPLNLGQSA-N 298.412 0.586 0 40 CCAB Cc1cc(S(=O)(=O)N2CC[C@H](N)C2)ccc1F 76313401 ZCFXHCVUDWACHS-VIFPVBQESA-N 258.318 0.856 0 40 CCAB COCc1noc(Cn2cnn(C(C)(C)C)c2=O)n1 97378348 QYKKZAIHHSRLOS-UHFFFAOYSA-N 267.289 0.378 0 40 CCAB C[C@H](C[C@H](O)c1ccccc1)NC(=O)[C@@H]1CN(C)CCO1 95417775 AINQGTKAACKXOC-SNPRPXQTSA-N 292.379 0.945 0 40 CCAB Cc1cc2c(c(=O)[nH]1)[C@H](c1cnn(C)c1)CC(=O)O2 95475256 SUTRWFLEJGVWIL-VIFPVBQESA-N 259.265 0.858 0 40 CCAB CCCn1nc2c(cc1=O)CN(CCn1cccn1)CC2 84759100 MMCGGNASRIMTLN-UHFFFAOYSA-N 287.367 0.908 0 40 CCAB Cc1nc(NC(=O)NCCn2ncnn2)sc1C 79108945 AEPCOLNZPLNIJL-UHFFFAOYSA-N 267.318 0.568 0 40 CCAB CS(=O)(=O)N1CCC[C@H](NC(=O)c2ccncc2)C1 60065000 UVGXWUIFFWNHQH-NSHDSACASA-N 283.353 0.235 0 40 CCAB CN([C@@H]1CCNC1)S(=O)(=O)c1cc(F)ccc1F 37539377 MJICVCMQQBFJKG-SECBINFHSA-N 276.308 0.947 0 40 CCAB CNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccc(Cl)cc1 72241446 DUXMBGPVESPZQJ-NEPJUHHUSA-N 282.727 0.984 0 40 CCAB O=C(c1cnccn1)N1CCO[C@H](c2cc[nH]n2)C1 72385262 MZYOGTGABXFMOE-NSHDSACASA-N 259.269 0.413 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C1(CN)CN 218352181 QYSMUDXLVGZMEK-MNOVXSKESA-N 288.800 0.754 0 40 CCAB CCc1noc([C@@H]2CCCCN2C(=O)Cn2cnnn2)n1 46087504 BVDNZCWCUIBGAX-VIFPVBQESA-N 291.315 0.372 0 40 CCAB C1CC[C@H]2NCCN(CCN3CCOCC3)[C@H]2C1 225711724 BSDCLFBMYRIFAH-KGLIPLIRSA-N 253.390 0.535 0 40 CCAB C/C=C1\C(=O)O[C@]23C=C[C@H]4C(C(=O)OC)=CO[C@H](O[C@H]12)[C@@H]43 85776512 VFXXNAVZODKBIW-MMBSTDQUSA-N 290.271 0.843 0 40 CCAB COc1c[nH]c(C(=O)N=c2[nH]c3ccccc3[nH]2)cc1=O 49550105 HELCUKFCSHWWPT-UHFFFAOYSA-N 284.275 0.934 0 40 CCAB COc1ncc(C2=NO[C@H](C(=O)N(C)C)C2)cn1 226079008 KXSTUWJXABZJOC-VIFPVBQESA-N 250.258 0.066 0 40 CCAB C[C@H]1CN(c2ncnc3c2NC(=O)CN3)C[C@@H](C)O1 41121652 YINXZDUFSWQANN-OCAPTIKFSA-N 263.301 0.454 0 40 CCAB CC1(C)CN(c2ncnc(N)c2Cl)CCN1CCO 225488658 VQMPIDGVKXDOMH-UHFFFAOYSA-N 285.779 0.605 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)NCC(F)(F)F)c1ccco1 75156293 MUWBPJLUEYGMHJ-SNVBAGLBSA-N 294.229 0.282 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccco3)C[C@H]2N1C(C)=O 96081539 TVFAESIQPFOLJQ-FPMFFAJLSA-N 291.351 0.447 0 40 CCAB Cn1c2c(ccc1=O)C[C@H](NC(=O)[C@H]1CCOC1)CC2 96260638 BOVLCGKOHZMLHW-NWDGAFQWSA-N 276.336 0.395 0 40 CCAB CN(CC(=O)N[C@H]1CCCNC1)C(=O)OC(C)(C)C 96523445 NVXPQRWMMARYPK-JTQLQIEISA-N 271.361 0.722 0 40 CCAB C[C@](CO)(NCCS(C)(=O)=O)C1CCCCC1 96420052 IKTZZVCYLGVNKI-GFCCVEGCSA-N 263.403 0.952 0 40 CCAB COc1ccccc1C1=NC2(CCNCC2)NC1=O 96516414 DEPLDPBIJUBOLZ-UHFFFAOYSA-N 259.309 0.694 0 40 CCAB CN(C)C(=O)NC[C@@H]1CC2(CO1)CN(c1nncs1)C2 96078070 GXALQLITAWQFNV-VIFPVBQESA-N 297.384 0.405 0 40 CCAB NC(=O)CN1CCC[C@](O)(COc2ccc(F)cc2)C1 257320142 VVNUCHHKKSMDGZ-CQSZACIVSA-N 282.315 0.517 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2ccccn2)[C@H]1O 257319791 VUASBRPLOHXRSQ-YUSALJHKSA-N 250.298 0.740 0 40 CCAB COC(=O)Cn1cc(COc2ccc(C)nc2)nn1 256054681 XIKJCIWLXUWGRX-UHFFFAOYSA-N 262.269 0.734 0 40 CCAB O=C1CC2(CCN(C(=O)[C@H]3CCOC3)CC2)CN1 91395120 ADSQXYAECPWHAO-JTQLQIEISA-N 252.314 0.152 0 40 CCAB CN1C[C@@H](NC(=O)NCc2ccc(F)cc2)CC1=O 75158392 VKBYQXJBOHFMOT-NSHDSACASA-N 265.288 0.856 0 40 CCAB COC(=O)C[C@@H]1CN(CCN2CCC(C)CC2)CCO1 89929970 SSKFGYNYFWPLOI-CQSZACIVSA-N 284.400 0.982 0 40 CCAB CC(C)CCN1CC2(CN(C)C[C@@H]3COCCN32)C1 1534639740 BFOZQDUAYPVGBF-CQSZACIVSA-N 267.417 0.733 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 5431208 QRZHBFJQGCCEPR-DBRKOABJSA-N 257.208 0.176 0 40 CCAB O=C(Cn1nc(-c2cccnc2)oc1=O)N1CCCC1 12115861 POWHWOKROLCQEC-UHFFFAOYSA-N 274.280 0.521 0 40 CCAB C[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(N)=O 22051134 PYZXYZOBPGPOFQ-WPRPVWTQSA-N 252.270 0.148 0 40 CCAB in-vitro O=C(c1cnc(O)[nH]1)N1CC[C@@H](OCC2CC2)C1 390830138 IZNXNXIUQPBSRC-SECBINFHSA-N 251.286 0.756 0 40 CCAB O=C1COc2ccc(C(=O)NC[C@@H]3CCCO3)cc2N1 35377294 RKKUCQCAGRHLBT-JTQLQIEISA-N 276.292 0.926 0 40 CCAB Cc1ccc(C(=O)N2CCN(CC(=O)O)CC2)cc1F 35680330 IRRQESDJEPQPTQ-UHFFFAOYSA-N 280.299 0.977 0 40 CCAB CN1C[C@H]2CN(C(=O)C3CC3)CC[C@@H]2OCC1=O 2037983692 CMIWWWISCWERTR-QWRGUYRKSA-N 252.314 0.102 0 40 CCAB O=c1cccnn1CCNS(=O)(=O)c1ccccc1F 11856353 TUDKZBKZPYOZCD-UHFFFAOYSA-N 297.311 0.361 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)[C@H]1CCOC1 2055745495 DJDDOUAZPLFYFI-NNYUYHANSA-N 255.314 0.428 0 40 CCAB Cc1ccc([C@@H](O)CNC(=O)C(=O)NCC(F)(F)F)o1 49522129 BLIVOQRPTHIVII-ZETCQYMHSA-N 294.229 0.416 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccccn1 40489380 LZVSVUMBQRPFIQ-SECBINFHSA-N 269.326 0.444 0 40 CCAB CSCC[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O 4557161 PBOUVYGPDSARIS-RKDXNWHRSA-N 262.375 0.682 0 40 CCAB endogenous,in-man Nc1nnc(SCC(=O)NC[C@H]2CCCO2)s1 7536070 LCEVHZXTWIJSTE-ZCFIWIBFSA-N 274.371 0.508 0 40 CCAB NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 7735862 ZGXHFSVZAYMSFI-SECBINFHSA-N 293.348 0.333 0 40 CCAB O=c1cn[nH]c(N2CCN(c3ccc(F)cc3)CC2)n1 7996448 NJXYQCLQCXTNSZ-UHFFFAOYSA-N 275.287 0.631 0 40 CCAB CCn1c(=O)c2c(nc3[nH]c(C)c(C)n32)n(C)c1=O 10233747 BGQFLOOZYKBRBW-UHFFFAOYSA-N 261.285 0.313 0 40 CCAB C[C@H](C(=O)NC(=O)NC1CCCC1)N1CCC[C@H](O)C1 52635885 MTTACAOBNOBNHV-PWSUYJOCSA-N 283.372 0.600 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1C[C@H]2CNC[C@@H](C2)C1 103710868 CIVODGXBAIIVHY-GHMZBOCLSA-N 285.369 0.521 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N([C@@H]3C[C@H]4CC[C@H]3C4)[C@H]2C1 103460157 KJDKRDSDHXICOQ-DAWVFNFOSA-N 286.422 0.531 0 40 CCAB Cc1nnc(NC(=O)CNC(=O)C(C)(C)C)s1 23625633 MBXGRATVHDWSBH-UHFFFAOYSA-N 256.331 0.947 0 40 CCAB NS(=O)(=O)c1ccc(CNCC(F)(F)F)cc1 20268281 HDSKWXVELRSKAX-UHFFFAOYSA-N 268.260 0.986 0 40 CCAB Cc1nnc(Sc2ncnc3c2cnn3C)n1N 12486782 YRNFUWDRIQFSCX-UHFFFAOYSA-N 262.302 0.128 0 40 CCAB O=C(Cc1nnc2ccc(O)nn2c1=O)c1ccccc1 24841867 DVKKFPFAHIAMBC-UHFFFAOYSA-N 282.259 0.616 0 40 CCAB CCN1CCN(C(=O)CN2CCCCCCC2=O)CC1 47795989 VTWMWOBRQPMYTR-UHFFFAOYSA-N 281.400 0.943 0 40 CCAB O=C(Cn1cccn1)NCCc1ccc2c(c1)OCO2 44890714 BSLYEMWAIGJGMA-UHFFFAOYSA-N 273.292 0.971 0 40 CCAB CCOc1ncccc1CNC(=O)[C@@H]1CCC(=O)N1 44934177 PYBIFOIYVNSACY-JTQLQIEISA-N 263.297 0.375 0 40 CCAB CCOc1ccc(-n2ncc(C(=O)NC)c2C)nn1 48689126 ACOIVLRBMYJFQC-UHFFFAOYSA-N 261.285 0.729 0 40 CCAB Cc1nc(CN2CCC[C@@H](NCc3nccn3C)C2)no1 69588176 YNZPTOGBQPWVET-GFCCVEGCSA-N 290.371 0.866 0 40 CCAB Cc1csc(NC(=O)CN[C@@H]2CCc3ncnn3C2)n1 69872059 FJMNVOLLQQUOKG-SECBINFHSA-N 292.368 0.586 0 40 CCAB Cn1nc2c(cc1=O)CN(Cc1cn3ccccc3n1)CC2 76064586 ZWUKYCZOFHZIPS-UHFFFAOYSA-N 295.346 0.986 0 40 CCAB O=C1CN(S(=O)(=O)c2ccc(F)cc2F)CCN1 9377340 YQUWZGPHBVPPES-UHFFFAOYSA-N 276.264 0.085 0 40 CCAB CS(=O)(=O)NCCS(=O)(=O)c1ccccc1F 71893861 OKHMOYFYDZOSEG-UHFFFAOYSA-N 281.330 0.149 0 40 CCAB CC(C)c1nnc2n1CCN(C[C@@H](O)Cn1cccn1)C2 72267507 VIJPIRAMQUJELC-GFCCVEGCSA-N 290.371 0.475 0 40 CCAB CN(C)[C@@H]1CCCN(c2ncccc2S(N)(=O)=O)C1 78674491 VSSDOJIRMSPYQS-SNVBAGLBSA-N 284.385 0.259 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)C[C@H]2CCCCO2)CCO1 95031508 PDUMWYDEYOWYMY-MNOVXSKESA-N 271.313 0.648 0 40 CCAB CCCn1c(=O)ncc2c1cnn2[C@@H]1CCS(=O)(=O)C1 32642325 SSOKLFIEDKBZKT-SECBINFHSA-N 296.352 0.363 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)Cc1cc(C)ccc1C 53144894 GKMZFLQQQQHGDE-KBPBESRZSA-N 262.353 0.949 0 40 CCAB N[C@@H](CSCCCCSC[C@H](N)C(=O)O)C(=O)O 39046426 SSJLDPRNDPUJAU-YUMQZZPRSA-N 296.414 0.057 0 40 CCAB O=C(/C=C1/SC[C@H](C(=O)O)NC1=O)Nc1ccccc1 35775213 FPJADFLTIMWRCJ-ZFZMKPAXSA-N 292.316 0.825 0 40 CCAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1CCC(C(N)=O)CC1 34926415 FTRKXRUEJXZQHF-RKDXNWHRSA-N 268.313 0.067 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(CO)CO 218423827 XSMADZFHMPUUBH-RYUDHWBXSA-N 288.340 0.697 0 40 CCAB COc1ccccc1CNC(=O)[C@@H]1CSCCC(=O)N1 75171132 NPKWRHZZIHYAMF-NSHDSACASA-N 294.376 0.933 0 40 CCAB C[C@@H]1CCCCN1C(=O)c1n[nH]c2c1CS(=O)(=O)CC2 41120881 JWYQCYOMFZVPBA-SECBINFHSA-N 297.380 0.895 0 40 CCAB CC(=O)N1C[C@@H]2Oc3cc(F)ccc3C(=O)N(C)[C@@H]2C1 514289785 ONUMSLFWTZVFQH-YPMHNXCESA-N 278.283 0.889 0 40 CCAB biogenic,in-vitro Cn1ccnc1CN1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1 96245181 QNDHHDBHJGHCNL-JSGCOSHPSA-N 297.362 0.910 0 40 CCAB CC(=O)N1CC(=O)N(c2ccsc2)C[C@]12CCNC2 96238235 POGSQTDPGMDDBO-CYBMUJFWSA-N 279.365 0.675 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(C)cc1 96521975 BOEIQCJTIXXYQZ-VXGBXAGGSA-N 258.339 0.824 0 40 CCAB CCCN(C(=O)[C@H](C)CSC)[C@@H]1CC(=O)N(C)C1=O 241132748 JLKKOAZUSHOYMY-NXEZZACHSA-N 286.397 0.981 0 40 CCAB Cc1ccc(C[C@H]2COCCN(S(C)(=O)=O)C2)nc1 257200686 AEMVSDNDQIMBRC-GFCCVEGCSA-N 284.381 0.841 0 40 CCAB CCNC(=O)[C@@H](C)NS(=O)(=O)C[C@H]1C[C@H]2CC[C@H]1C2 585142384 VLRLAFYWMUOZEC-NOOOWODRSA-N 288.413 0.867 0 40 CCAB Cc1cc(N2C[C@H]3CN(S(C)(=O)=O)C[C@@H]3C2)ncn1 585415724 QXHRBFBGRTVOTM-QWRGUYRKSA-N 282.369 0.113 0 40 CCAB C[C@H]1CN(CCNC(=O)[C@@H]2CCCO2)C[C@@H](C)O1 42031767 NNYGXLLMODKWFG-TUAOUCFPSA-N 256.346 0.391 0 40 CCAB Cc1nnc(NC(=O)[C@@H]2CSCCC(=O)N2)s1 75171312 UOXVCAOIPDQJEO-LURJTMIESA-N 272.355 0.407 0 40 CCAB O=S(=O)(C1CC1)N1CCC(n2ccnn2)CC1 206940312 UJZCRSQWJQRGND-UHFFFAOYSA-N 256.331 0.407 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccccc1Cl 5184280 RQVZTORAIAGWEW-UHFFFAOYSA-N 269.732 0.956 0 40 CCAB CC(=O)O[C@@]1(C)OC(=O)[C@@H](CC(C)C)N1[N+](=O)[O-] 5716364 YRLRGYRAMRQBDB-SCZZXKLOSA-N 260.246 0.688 0 40 CCAB Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NC1CC1 14031827 YGYAAGLZIQCCKS-VIFPVBQESA-N 265.338 0.867 0 40 CCAB CCNC(=O)NC(=O)Cn1c(=O)cnc2ccccc21 7782498 GQCFVCSVXNQPKE-UHFFFAOYSA-N 274.280 0.242 0 40 CCAB COc1ccc(CCNC(=O)CN2CCNCC2)cc1 23292082 KRASXDPSJMZUAN-UHFFFAOYSA-N 277.368 0.259 0 40 CCAB CC(C)[C@@H](C)N(C)C(=O)Cn1ccc(=O)[nH]c1=O 27183030 SLWZYXOZAQJPRD-SECBINFHSA-N 253.302 0.040 0 40 CCAB NS(=O)(=O)N1CCN(Cc2ccccc2)CC1 20281946 WZOUGKAXQBUEPB-UHFFFAOYSA-N 255.343 0.008 0 40 CCAB NC(=O)NC(=O)CCNC(=O)C1C2CC3CC(C2)CC1C3 75108921 IWOBWBQMRCJQFH-UHFFFAOYSA-N 293.367 0.760 0 40 CCAB O=C(NC1(C(=O)O)CCCCC1)N1CCOCC1 40524171 INVKIWHUBGJRQT-UHFFFAOYSA-N 256.302 0.816 0 40 CCAB Cc1ccc(S(=O)(=O)N2C(=O)CCC2=O)cc1 1713839 FLQWRNAQDJUSMH-UHFFFAOYSA-N 253.279 0.833 0 40 CCAB CC(C)N1C[C@H](C(=O)Nc2nncs2)CC1=O 40508662 DFOSDZJKNGWWKQ-SSDOTTSWSA-N 254.315 0.734 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)CC(F)(F)F)CC1 40521049 SDSUUIUFNPRMIY-UHFFFAOYSA-N 288.291 0.479 0 40 CCAB Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1=S 4880281 AVKSPBJBGGHUMW-GJMOJQLCSA-N 258.299 0.267 0 40 CCAB Cc1nc2ccccc2n1CCNC(=O)[C@@H]1C[C@@H](O)CN1 40828722 VTOMPDDKERYYJC-YPMHNXCESA-N 288.351 0.184 0 40 CCAB NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 11849348 VJCNFLGKVLCIBB-UHFFFAOYSA-N 254.355 0.972 0 40 CCAB in-vitro CN1CCN(C(=O)COC(=O)c2ccc(C=O)cc2)CC1 8091746 CDKDJFIVVIFQRP-UHFFFAOYSA-N 290.319 0.430 0 40 CCAB COC(=O)c1ccccc1-n1nnc(CO)c1CO 1394720 MBMUOLAPDWVLEV-UHFFFAOYSA-N 263.253 0.039 0 40 CCAB COc1ncccc1C(=O)N[C@H]1CCCC[C@@H]1C(N)=O 177776116 AOAXCELRLBKJAM-ONGXEEELSA-N 277.324 0.864 0 40 CCAB CONC(=O)[C@H]1CC(=O)N(c2cccc(OC)c2)C1 25827400 MQNPJFFDCONGEN-VIFPVBQESA-N 264.281 0.726 0 40 CCAB Nc1nc(Cl)cc(N2CCN(c3cnccn3)CC2)n1 26723539 USNKIWXNXHHCMV-UHFFFAOYSA-N 291.746 0.829 0 40 CCAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CCC(N)=O)C2=O 27206625 MIDHYSPIFWCEQD-ISVAXAHUSA-N 252.314 0.673 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CCO1 36075939 DCBPVMILCRGCRA-VIFPVBQESA-N 296.348 0.591 0 40 CCAB CNS(=O)(=O)c1ccc(CNC(=O)NC2CC2)cc1 44909188 WIQDKDQWMJXOFN-UHFFFAOYSA-N 283.353 0.556 0 40 CCAB CC(C)CCS(=O)(=O)N[C@H](C)C(=O)N1CCCC1 58355975 SZROYPODKDMOKF-LLVKDONJSA-N 276.402 0.963 0 40 CCAB CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 38015852 GVMJDGIWDGXXTM-SNVBAGLBSA-N 282.340 0.711 0 40 CCAB Cc1nn(C)cc1CNC(=O)CSCC(=O)O 16989653 VLSJLYBVLNSLOZ-UHFFFAOYSA-N 257.315 0.163 0 40 CCAB CCOc1ncccc1C(=O)O[C@@H](C)C(=O)NC(N)=O 3521060 UQCGNXBAFGZBLL-ZETCQYMHSA-N 281.268 0.221 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1c(O)c2c([nH]c1=O)CCCC2 13124083 KYWVTLXWGCGHHH-VIFPVBQESA-N 292.335 0.868 0 40 CCAB CCS(=O)(=O)NCCOc1ccc2c(c1)OCO2 49078240 GCPGHUQNCLFNHM-UHFFFAOYSA-N 273.310 0.733 0 40 CCAB NC(=O)NC(=O)[C@H](c1ccccc1)N1CCC[C@H](O)C1 39486883 LZOXXZWLLQYDLA-RYUDHWBXSA-N 277.324 0.379 0 40 CCAB COCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)C2)cn1 65404159 NBTIJMHMMIUADZ-JTQLQIEISA-N 293.323 0.524 0 40 CCAB C[C@@H]1CN(CC(=O)Nc2ccccc2C(N)=O)CCO1 14189309 QDIQGXWCELPFPP-SNVBAGLBSA-N 277.324 0.445 0 40 CCAB Cn1c(=O)c2c(nc(OC3CCCC3)n2C)n(C)c1=O 13284792 DBMKBAZKDMFYLG-UHFFFAOYSA-N 278.312 0.292 0 40 CCAB CCCn1c(N)c(-c2csc(C)n2)c(=O)[nH]c1=O 6588066 WMGYFLFLQHYBOM-UHFFFAOYSA-N 266.326 0.961 0 40 CCAB CN(Cc1nnnn1C1CC1)CC1CCN(CCO)CC1 69948988 JYVWSMGABVDPKN-UHFFFAOYSA-N 294.403 0.144 0 40 CCAB O=C(C1CCCCC1)N1CCN(C(=O)[C@@H]2CCCN2)CC1 19677382 YDSJJWOQULIJJK-AWEZNQCLSA-N 293.411 0.990 0 40 CCAB O=C(O)CCN(C[C@@H]1CCCO1)C(=O)[C@@H]1CCCO1 71729816 DFVJFCLEOWXIEO-QWRGUYRKSA-N 271.313 0.648 0 40 CCAB C[C@H](C(=O)NC[C@@H]1CCCO1)N1CC(n2cccn2)C1 71879040 GSRGNIUEFQXYPQ-YPMHNXCESA-N 278.356 0.424 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cc3ccccn3c2)CCO1 97081982 HZWYNYJKDBIQDW-CYBMUJFWSA-N 287.319 0.526 0 40 CCAB CCN(CCO)C(=O)c1[nH]c(C)c(C(=O)OC)c1C 97177432 VCIFQIAIXYTMFL-UHFFFAOYSA-N 268.313 0.873 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)C[C@@H]1CCCCO1 95031443 IWCZDIPJRAMZJJ-VHSXEESVSA-N 257.286 0.258 0 40 CCAB CN1CC(=O)N(Cc2csc(-c3ncccn3)n2)C1=O 95349707 IDTYQMQVBJGBEE-UHFFFAOYSA-N 289.320 0.994 0 40 CCAB OC[C@@H](O)CN(CCC(F)(F)F)c1ncccn1 84930318 ULBRSECTAMSYGP-QMMMGPOBSA-N 265.235 0.589 0 40 CCAB Cc1noc(CN2CCN(C(=O)[C@H]3CCCO3)CC2)n1 78241679 HHZZXWVIDAULTR-LLVKDONJSA-N 280.328 0.201 0 40 CCAB COC(=O)[C@H](C)N(C(=O)C1CCOCC1)C1CC1 78710098 ZRIBLCWJMADRHC-VIFPVBQESA-N 255.314 0.966 0 40 CCAB CN(C)CCOCCNC(=O)NC[C@H]1CCCO1 95945722 IZLIMPQLHVXHDE-LLVKDONJSA-N 259.350 0.043 0 40 CCAB C[C@H](O)CCN[C@H](C)c1cccc(S(N)(=O)=O)c1 85982273 IWWCMKXCZNNCHM-VHSXEESVSA-N 272.370 0.756 0 40 CCAB CC(=O)NCCC(=O)Nc1ccccc1N1CCOCC1 9944352 NAIIVJYKJFAWBG-UHFFFAOYSA-N 291.351 0.988 0 40 CCAB O=C(O)[C@H]1CCCN(Cc2oc(CO)cc(=O)c2O)C1 62001774 DXZIAMYYDRDLLF-QMMMGPOBSA-N 283.280 0.134 0 40 CCAB biogenic COCCNc1ccc(S(N)(=O)=O)cc1C(=O)O 37302269 DBSMJGWOIGDYQX-UHFFFAOYSA-N 274.298 0.091 0 40 CCAB COC(=O)CNCCCN1C(=O)c2ccccc2C1=O 68675271 JACVGSKIKLZRNO-UHFFFAOYSA-N 276.292 0.435 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(CN)CO 218440011 MFPVUQGGZJWBJX-IJLUTSLNSA-N 273.329 0.274 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)O)cc1N1CCNCC1 42684464 BHWXOFNMHIDFDN-UHFFFAOYSA-N 284.337 0.198 0 40 CCAB C[C@H](O)CN1CCN(CC(=O)N2CCCCCC2)CC1 85436913 ZEEFSTMXDNDUJX-AWEZNQCLSA-N 283.416 0.387 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1scnc1C1CC1 195554000 ADKAAXLNCUDIDD-BDAKNGLRSA-N 267.354 0.737 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1cc(F)ccc1C 42646100 BLXRGSHHVHTDQQ-JTQLQIEISA-N 268.288 0.960 0 40 CCAB CS(=O)(=O)N1CCC(C(=O)NCC(F)(F)F)CC1 44894747 LPYNBAGZDKWUNV-UHFFFAOYSA-N 288.291 0.337 0 40 CCAB O=C(NC[C@H]1CCCO1)c1cc(N2CCOCC2)on1 224072110 RVOZGVNKKBYURJ-SNVBAGLBSA-N 281.312 0.420 0 40 CCAB CN(C)C(=O)c1n[nH]c2c1CN(C1CCOCC1)CC2 96066586 SCHIVYIXFVQARY-UHFFFAOYSA-N 278.356 0.649 0 40 CCAB Cc1nnn2c1COC[C@H](CNCc1cnn(C)c1)C2 96061113 RBTGJBSWKLXHOX-GFCCVEGCSA-N 276.344 0.256 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)c1ccccn1)CC2 96062208 NPTSTXDNNWEHGB-LLVKDONJSA-N 289.335 0.591 0 40 CCAB COCCS(=O)(=O)N1CCC(CCN(C)C)CC1 96502872 LIFJGEHPIDMBEI-UHFFFAOYSA-N 278.418 0.626 0 40 CCAB COc1ccc(CCNC(=O)NC[C@]2(O)CCOC2)cc1 179465219 FJCVBKSZGOJQNZ-OAHLLOKOSA-N 294.351 0.688 0 40 CCAB C[C@]1(c2cc[nH]n2)CCCN(S(=O)(=O)c2cn[nH]c2)C1 257313209 URKKLYSIRGPOMV-LBPRGKRZSA-N 295.368 0.875 0 40 CCAB CO[C@H]1C[C@@H]2CN(C(=O)CCCn3cncn3)C[C@@H]2C1 257294191 QSZYQDBGUPOZKN-ITGUQSILSA-N 278.356 0.942 0 40 CCAB COC(=O)C1(CNC(=O)N2CCC2)CCOCC1 252495183 OMSYNGWYBFFYEW-UHFFFAOYSA-N 256.302 0.372 0 40 CCAB CC[C@H](C(=O)O)N1CCN(c2ccc(C(N)=O)cc2)CC1 262378496 KZLMCTSXCLHLQW-CYBMUJFWSA-N 291.351 0.771 0 40 CCAB O=C(Cn1c(=O)oc2ccccc21)N1Cc2cncnc2C1 96025477 NNBFHKDMRLSQMG-UHFFFAOYSA-N 296.286 0.927 0 40 CCAB CC[C@@H](C)NC(=O)CNS(=O)(=O)c1ccccc1 70236764 XLQCOMAZZSHUJJ-SNVBAGLBSA-N 270.354 0.880 0 40 CCAB CNC(=O)c1ccc(CN(C)Cc2cn(C)nn2)cc1 92111373 JAVXWNPBUCTWRQ-UHFFFAOYSA-N 273.340 0.807 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCN(C)c2ccccc2C1 69090281 OKRAKMQDFRGVTK-SNVBAGLBSA-N 276.340 0.522 0 40 CCAB COCCN1CCc2ccc(S(=O)(=O)N(C)C)cc21 96406635 ASISURFTOACNOW-UHFFFAOYSA-N 284.381 0.946 0 40 CCAB C[C@@H](CN(C(=O)c1cnn(C)c1)C1CC1)C(=O)O 97231878 PLXNJGJKGOPFCI-QMMMGPOBSA-N 251.286 0.745 0 40 CCAB COC[C@H](C(=O)NCc1ccccc1)N(C)C(C)=O 143998142 IQPXOLXLQGVFDT-CYBMUJFWSA-N 264.325 0.796 0 40 CCAB CC(C)(CNC1CS(=O)(=O)C1)NC(=O)OC(C)(C)C 380114940 LNWRJGWGCYESNM-UHFFFAOYSA-N 292.401 0.676 0 40 CCAB CCOC(=O)[C@@H]1CNC[C@@]12COc1ccccc1C(=O)N2 19530472 RSMVICFNLKXYOE-XHDPSFHLSA-N 290.319 0.330 0 40 CCAB CCn1cncc1C(=O)N1CCC[C@@](C)(C(=O)NC)C1 19746674 UGIHJVHWMBTMOT-CQSZACIVSA-N 278.356 0.891 0 40 CCAB CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C 4959228 RDDBKPFIAZCUSX-UHFFFAOYSA-N 270.310 0.818 0 40 CCAB O=C([C@H]1CN(c2cnccn2)CCO1)N1CCCC1 1889095462 IKHPYZFUQRJADT-LLVKDONJSA-N 262.313 0.304 0 40 CCAB COc1ccc(C(=O)N2CC(N3C(=O)CCC3=O)C2)cn1 238903310 RRDXAZQCFOPQLS-UHFFFAOYSA-N 289.291 0.064 0 40 CCAB CN(C)CCNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 41318792 FRONWDUIOHSGEE-UHFFFAOYSA-N 299.396 0.228 0 40 CCAB CC(=O)NC1CCN(CC(=O)Nc2nccs2)CC1 50991271 XJYONMUDEZEFAG-UHFFFAOYSA-N 282.369 0.682 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cc1 257302335 SCNJEUQUSKFOHJ-CHWSQXEVSA-N 284.381 0.290 0 40 CCAB COc1cnc(C(=O)N2CCC3(CC2)CNC(=O)C3)nc1 1361990466 UDYZESQKJUNZKP-UHFFFAOYSA-N 290.323 0.228 0 40 CCAB Cn1cnc(C(=O)N2CC[C@H](O)[C@@H]2Cc2ccccc2)n1 1565550531 BGRWZDREKYVAIB-STQMWFEESA-N 286.335 0.633 0 40 CCAB CCCC(=O)NCC(=O)NCc1ccnc(N(C)C)n1 207981784 YBFHGNYMFJTNQY-UHFFFAOYSA-N 279.344 0.075 0 40 CCAB CCC(=O)NCCn1nc(-c2ccccn2)n(C)c1=O 38926408 XEJWMYUTJYWHQE-UHFFFAOYSA-N 275.312 0.170 0 40 CCAB O=C(c1ccncc1F)N1CC(CN2C(=O)CCC2=O)C1 618255576 FULWFYWBKMZSGE-UHFFFAOYSA-N 291.282 0.442 0 40 CCAB CN(C(=O)CCNC(=O)c1nccnc1N)c1ccccc1 40110421 CRJXRHWZJMVYSS-UHFFFAOYSA-N 299.334 0.842 0 40 CCAB CCC(=O)OCC(=O)Nc1nc(OC)cc(OC)n1 11298939 YQXAJKZKBRADRR-UHFFFAOYSA-N 269.257 0.386 0 40 CCAB C[C@@H]1CN1C(=O)OCCOCCOC(=O)N1C[C@H]1C 4726864 SPMJQNSNCJNFFL-UZXYAUHMSA-N 272.301 0.684 0 40 CCAB COC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)O)OC 384241 LPEYGMYXSZYVTB-DTWKUNHWSA-N 259.302 0.613 0 40 CCAB C[C@H](NC(=O)[C@H]1CCCN1C(=O)C(C)(C)C)C(N)=O 46176676 ZDPWHNDFYUPNNS-DTWKUNHWSA-N 269.345 0.014 0 40 CCAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1cncn1 29740122 OMGNDUBVPSMKHP-VIFPVBQESA-N 274.280 0.884 0 40 CCAB O=C1CNC(=O)N1CCN1CCCC[C@H]1Cn1cccn1 75131831 YWTUTAYCZCRIBB-LBPRGKRZSA-N 291.355 0.289 0 40 CCAB CNC(=O)C1CCN(C(=O)[C@H]2CCCN(C(C)=O)C2)CC1 42005556 KJYOPBAVVBKUND-ZDUSSCGKSA-N 295.383 0.230 0 40 CCAB Cn1cc(CCNC(=O)NC[C@H]2CCOC2)cn1 46993335 HLYQVQLDEIPRDS-LLVKDONJSA-N 252.318 0.298 0 40 CCAB Cc1nnc(NC(=O)CSc2n[nH]c(N)n2)s1 8375336 NAKPXAAGNAYECX-UHFFFAOYSA-N 271.331 0.278 0 40 CCAB CC(C)(C)N1CN=C2S[C@](C)(CO)C(=O)N2C1 22635074 AMVJLOKFSBHGMO-LLVKDONJSA-N 257.359 0.698 0 40 CCAB CS(=O)(=O)N1CC[C@@]2(C[C@@H](Oc3ncccn3)CO2)C1 107225881 SSYCGYMSJLNBJI-ZYHUDNBSSA-N 299.352 0.048 0 40 CCAB COc1ccc(CN(C)CC(=O)N2CCNC(=O)C2)cc1 24222081 SVVYVEGXHCCEFV-UHFFFAOYSA-N 291.351 0.085 0 40 CCAB O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc[nH]c1=O 12549523 ZRTOHYZPPHSYMP-UHFFFAOYSA-N 254.249 0.925 0 40 CCAB CC(=O)NCCNC(=O)c1ccc(-c2nc(C)no2)cc1 25342065 HKTWUDCZGBPMMJ-UHFFFAOYSA-N 288.307 0.911 0 40 CCAB Cc1ccc(/C=C/C(=O)N2CCO[C@H](C(=O)O)C2)o1 43702149 ZVIROCNNYNTXHR-ZWNMCFTASA-N 265.265 0.913 0 40 CCAB C[C@H](CNS(C)(=O)=O)OC(=O)[C@H]1C[C@H]2CC[C@H]1C2 107362691 UABWBWNTSIGVLH-RCWTZXSCSA-N 275.370 0.904 0 40 CCAB NCCCS(=O)(=O)N1CCN(c2ccccc2)CC1 26423487 IMZOLPRUFKDSAO-UHFFFAOYSA-N 283.397 0.487 0 40 CCAB C[C@@H](NS(=O)(=O)c1ncn(C)c1Cl)[C@H]1CCCO1 28326129 LEZMEBGEAWKHFN-HTQZYQBOSA-N 293.776 0.919 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)NCc2ccco2)n(C)c1 27025949 PCILSOAJWRJUGX-UHFFFAOYSA-N 297.336 0.456 0 40 CCAB Cn1ccc(C(=O)N[C@@H](C(N)=O)c2ccccc2)cc1=O 44611880 XJOGRERZIKBNJJ-CYBMUJFWSA-N 285.303 0.342 0 40 CCAB COCCn1c(S(=O)(=O)CCOC)nc(C)c1C 58049824 KZELBQRCSCSYLC-UHFFFAOYSA-N 276.358 0.566 0 40 CCAB CC(=O)NCCNC(=O)c1cc(C)nc2onc(C)c12 27671900 ACEYSFAYGYMKIX-UHFFFAOYSA-N 276.296 0.706 0 40 CCAB CCn1cnnc1CNC(=O)c1ccc2c(c1)OCO2 44942360 UNAKNXCAQHHCNP-UHFFFAOYSA-N 274.280 0.957 0 40 CCAB Cc1cc(C(=O)NCCC(=O)N2C[C@H](C)O[C@H](C)C2)no1 58379578 WMDYTHFSMNZFIS-PHIMTYICSA-N 295.339 0.739 0 40 CCAB CCn1cnnc1CNC[C@@H]1CNc2ccnn2C1 58305354 SSCNQZPQAZULCI-SNVBAGLBSA-N 261.333 0.326 0 40 CCAB COC(=O)Cc1cc(=O)n(-c2nc3ccccc3[nH]2)[nH]1 2242256 QPSZHYDEAHKSLN-UHFFFAOYSA-N 272.264 0.757 0 40 CCAB Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3886249 SLZFZVSFWOAOAM-UHFFFAOYSA-N 260.290 0.429 0 40 CCAB Oc1ccc(CCNc2ccc3nnnn3n2)cc1 49227753 NUJRWXKZAQARHY-UHFFFAOYSA-N 256.269 0.880 0 40 CCAB CC[C@@H]1COCCN1C(=O)c1csc(CN)n1 90930303 SSNODVMUKPVRNI-MRVPVSSYSA-N 255.343 0.853 0 40 CCAB Cc1nc(N2CCN(C=O)CC2)nc2c1C(=O)C[C@@H](C)C2 5274894 LILHSJHYRRJFIP-JTQLQIEISA-N 288.351 0.828 0 40 CCAB O=C(Cn1cnc2ccccc2c1=O)Nc1nncs1 4681211 QJPQJJKXXZAQMX-UHFFFAOYSA-N 287.304 0.887 0 40 CCAB O=C(O)COCC(=O)NCc1ccc2c(c1)OCO2 4689609 JDDDKFVBECFNQI-UHFFFAOYSA-N 267.237 0.133 0 40 CCAB CC(C)N1CCN(Cc2nnnn2C2CC2)CC1 69439694 OREUDNKCESBCDT-UHFFFAOYSA-N 250.350 0.534 0 40 CCAB CC(C)C[C@H]1COCCN1C(=O)NCc1ncn(C)n1 91791856 AYABGATZJXQUHU-NSHDSACASA-N 281.360 0.772 0 40 CCAB C[C@@H](NCCCNS(C)(=O)=O)[C@@H](C)n1cccn1 69928588 HJIWPLROIAFLKT-GHMZBOCLSA-N 274.390 0.362 0 40 CCAB C[C@@H](O)CNc1cc(N2CCC[C@@H]2CO)ncn1 75584620 YQUBBKCXZYEYHZ-NXEZZACHSA-N 252.318 0.230 0 40 CCAB CNc1ncc(CNCCCN2CCOCC2)cn1 62718400 SYLIDLNSIMKVQY-UHFFFAOYSA-N 265.361 0.330 0 40 CCAB COCCC1(C(=O)N[C@@H]2CCCCNC2=O)CCC1 96471789 CBFQLVDCBVYPQS-LLVKDONJSA-N 268.357 0.978 0 40 CCAB CCc1ccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)cc1 20156426 NVBBSUJPSUVTGA-UHFFFAOYSA-N 274.276 0.715 0 40 CCAB O=C1CCCN1CC(=O)N1CCCC[C@H]1Cn1cccn1 71865057 JFMHFXHUWUFORB-ZDUSSCGKSA-N 290.367 0.887 0 40 CCAB O=C1NC(=O)[C@]2(CCN(C(=O)CC(C3CC3)C3CC3)C2)N1 72290727 NBOYLKPMFZTQBA-OAHLLOKOSA-N 291.351 0.623 0 40 CCAB O=C(NCCNC(=O)c1ccn[nH]1)c1cc2ccccn2c1 97079917 GNTQKFQVSATVSL-UHFFFAOYSA-N 297.318 0.822 0 40 CCAB CC1CCN(C(=O)CNc2nn(C)cc2C(N)=O)CC1 97048091 LGVHAEYCVIMOLZ-UHFFFAOYSA-N 279.344 0.189 0 40 CCAB CCCn1nnnc1CN1CCO[C@@H](c2nc(C)n[nH]2)C1 78892466 WSBLHQKFZBZFNL-SNVBAGLBSA-N 292.347 0.083 0 40 CCAB CN(C)c1ncnc2c1CN(C[C@H]1CCOC1)CC2 97202577 GUZLFPLFCVNCFD-LLVKDONJSA-N 262.357 0.937 0 40 CCAB CC(=O)c1cccc(NC(=O)NCCn2ncnn2)c1 79108936 XRCOJPDOYDUBRV-UHFFFAOYSA-N 274.284 0.697 0 40 CCAB NC(=O)Cc1ccc(NC(=O)c2ccc[nH]c2=O)cc1 95949037 JSNVTYIDVKQNPY-UHFFFAOYSA-N 271.276 0.655 0 40 CCAB Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1 75093065 KQXOUOVVRZAVEC-QWRGUYRKSA-N 272.308 0.826 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCCc1ccc(Cl)cc1 408709543 DBUOSDBEQFBQCU-GFCCVEGCSA-N 298.770 0.886 0 40 CCAB CCOC(=O)[C@@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218010857 KTEVUIMHNZVWHN-SGMGOOAPSA-N 297.376 0.705 0 40 CCAB COCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccco1 72239605 GCDYEBIPYLMUGN-NSHDSACASA-N 266.297 0.533 0 40 CCAB COc1ccccc1N1C(=O)O[C@@H]2CS(=O)(=O)C[C@H]21 217365829 DOERWKXCKRHVMS-MWLCHTKSSA-N 283.305 0.817 0 40 CCAB CCOCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O 70460600 OISGUFGRBLKBBA-UHFFFAOYSA-N 292.291 0.815 0 40 CCAB COC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C1CC1 281160284 CNFKUSDMJLYJOD-LBPRGKRZSA-N 298.364 0.489 0 40 CCAB Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(N)=O 226687833 WDJQKXWAVPBOLJ-UHFFFAOYSA-N 284.337 0.300 0 40 CCAB Cc1nnsc1C(=O)N1CCC[C@@H](C(=O)NC2CC2)C1 226745640 TYXRZGZUESSBFY-SECBINFHSA-N 294.380 0.977 0 40 CCAB COC[C@H]1C[C@@H](NCc2ccc(F)cc2)[C@H](O)[C@@H]1O 225508819 MNHKATFQBBQUCV-ZRJCITRHSA-N 269.316 0.672 0 40 CCAB biogenic,in-vitro Cc1cc(CNC(=O)NCCN(C)C)nc(N(C)C)n1 191607164 QTOQTLAMQPJDNN-UHFFFAOYSA-N 280.376 0.212 0 40 CCAB O=C(NCCn1cnc2sccc2c1=O)c1ccn[nH]1 225810711 KZXKBNZYNXJJCB-UHFFFAOYSA-N 289.320 0.611 0 40 CCAB CO[C@@H]1CN(C(=O)c2ccnnc2)[C@@H]2CCCO[C@H]12 96042328 LVZNXKOLDFXTOM-UTUOFQBUSA-N 263.297 0.495 0 40 CCAB C[C@H]1c2ncc(Cn3cncn3)n2CCN1[C@@H]1CCOC1 96201287 LOKCBFVXKHNIPH-NWDGAFQWSA-N 288.355 0.688 0 40 CCAB COCCNC(=O)c1nnn(Cc2ccccc2)c1OC 96183466 OJMNMPYWPAUFAC-UHFFFAOYSA-N 290.323 0.711 0 40 CCAB CN(C)Cc1nnn2c1CN(C(=O)[C@@H]1CCCO1)CCC2 96259479 JGMCIUBGVLJOCD-ZDUSSCGKSA-N 293.371 0.251 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(CN)C(=O)O 242400237 ARUFOGVQOWGUHS-WZRBSPASSA-N 283.349 0.617 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)c2nccn2C)n1 257214460 CMCMXGONZDNDJE-JTQLQIEISA-N 275.312 0.665 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)CCN(C)C)C2 585093560 SMMDXJHLEHEUAR-JTQLQIEISA-N 258.387 0.671 0 40 CCAB NCC(=O)N1CCO[C@@](CO)(Cc2ccc(Cl)cc2)C1 585269576 ZSVGUCPWHUTWFX-AWEZNQCLSA-N 298.770 0.431 0 40 CCAB C[C@@]1(c2cccc(N3CCOC3=O)c2)NC(=O)NC1=O 47844146 KTNRGJYGDBFEKM-ZDUSSCGKSA-N 275.264 0.698 0 40 CCAB in-vitro O=C(NCCSC(F)(F)F)[C@H]1COCCO1 48331647 LGGAQBHYOJOGBQ-ZCFIWIBFSA-N 259.249 0.771 0 40 CCAB CC/C=C/COC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 48765781 HBCSVQWCYBJHGK-ONEGZZNKSA-N 296.348 0.993 0 40 CCAB CC(C)(C)OC(=O)N1CC2(COC[C@H]2C(=O)O)C1 953089953 SPNIMVJXSZZKED-QMMMGPOBSA-N 257.286 0.955 0 40 CCAB CN1C[C@H](NS(=O)(=O)Cc2cccc(F)c2)CC1=O 75158399 SBNFHDJCBAUSOM-LLVKDONJSA-N 286.328 0.476 0 40 CCAB CN1CCN(C)[C@H](CNC(=N)NCc2ccccc2)C1 69736858 HVWPOXIPMNFIRI-CQSZACIVSA-N 275.400 0.546 0 40 CCAB COCCCOC(=O)NCCCC[C@@H](N)C(=O)O 17140110 CWNZICFFUYCKTA-SECBINFHSA-N 262.306 0.331 0 40 CCAB COc1ccc(OC[C@H](O)CN2CCNCC2)cc1 19668730 LOHBUGASUBABIT-GFCCVEGCSA-N 266.341 0.340 0 40 CCAB COCCOc1cc(C(=O)N2CCCN(C)CC2)ccn1 253473208 SPOQGAOBCOHUKS-UHFFFAOYSA-N 293.367 0.885 0 40 CCAB COc1ccc(CC(=O)N2CCNC(=O)C2)cc1F 32747970 WJNVCTPGVSBZSH-UHFFFAOYSA-N 266.272 0.335 0 40 CCAB CCN1CCN(CC(=O)Nc2ccccc2C)C(=O)C1=O 4326245 IOANEYGUPWCNON-UHFFFAOYSA-N 289.335 0.624 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@H]1COC2(CCCCC2)O1 5351624 OYNMTHSTARDADK-NSHDSACASA-N 284.356 0.703 0 40 CCAB COCC(=O)Nn1cnc2c(cnn2C(C)(C)C)c1=O 10034303 BUWOVHDWHBLCAV-UHFFFAOYSA-N 279.300 0.065 0 40 CCAB COc1ccc(NC(=O)C2=NN(C)C(=O)CC2)cn1 15517059 DAIDRLNENYEWJR-UHFFFAOYSA-N 262.269 0.637 0 40 CCAB CCCn1nnnc1NC(=S)NC(=O)CC(C)C 569496 ZTKPEYPOYOVRGZ-UHFFFAOYSA-N 270.362 0.942 0 40 CCAB COC(=O)Cc1[nH]c(C(=O)OC)c(C)c1C(=O)OC 1593119 ODHGGKQAYWXSDW-UHFFFAOYSA-N 269.253 0.612 0 40 CCAB O=C1C[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]2CO[C@H]1O2 2566326 HLBLGOMMRKHUJC-CHIMOYNISA-N 273.244 0.366 0 40 CCAB Cc1c(/C=C/C(=O)Nc2cn(C)nc2C(=O)O)cnn1C 2806563 WWBVDGFPFJTFHG-SNAWJCMRSA-N 289.295 0.812 0 40 CCAB O=C(Cn1nnc(-c2ccccc2)n1)O[C@H]1CCOC1=O 3306862 DYULLLQOCAJIQE-JTQLQIEISA-N 288.263 0.199 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]16CC1(CC1)C[C@@]56[C@@H]2[C@H]43 104291772 IUHGBXUQVZUVDO-XQCNEVGKSA-N 283.331 0.510 0 40 CCAB CCNC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 22273368 HGMMCROWIARNOU-UHFFFAOYSA-N 286.353 0.597 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]2[C@@]52CCC[C@]412 101045315 PMEPXPVQINDYQV-FDFLMZAGSA-N 257.293 0.120 0 40 CCAB O=C(N[C@@H]1CCCNC1)c1ccc2c(c1)OCCO2 20429598 HLZFWSUXCGAJEX-LLVKDONJSA-N 262.309 0.940 0 40 CCAB Cc1cnn(C[C@@H]2CN([C@H]3C[C@@H](C)OC3=O)CCO2)c1 106665800 KOZYGQUQQISDKH-AGIUHOORSA-N 279.340 0.596 0 40 CCAB CN1C(=O)N[C@](C)([C@@H]2CCCN(C[C@H]3CCOC3)C2)C1=O 107059245 JSSKWEWUYMVJIB-LALPHHSUSA-N 295.383 0.675 0 40 CCAB Cc1cc2nc(SCC(N)=O)n(C)c(=O)c2[nH]1 57522130 HGCXPOOACZBNON-UHFFFAOYSA-N 252.299 0.147 0 40 CCAB O=C(N[C@H]1CCN(C2CC2)C1)c1cnc2ccccn2c1=O 57554009 MPCODIIXPRFLOI-NSHDSACASA-N 298.346 0.661 0 40 CCAB C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 3235736 KTMSBESZURMNPH-GZMMTYOYSA-N 276.292 0.923 0 40 CCAB CCCNC(=O)CN1CCN(Cc2nnc(C)o2)CC1 44871401 KXTVMRVOMZBFRX-UHFFFAOYSA-N 281.360 0.022 0 40 CCAB CC1(C)NC(=O)N(CCN2CCO[C@H]3CCCC[C@@H]32)C1=O 44975607 XIFFUCMBKDUPEF-RYUDHWBXSA-N 295.383 0.960 0 40 CCAB CNC(=O)[C@@H](C)S(=O)(=O)c1cccc(OC)c1 44947690 VRQXZKDYVNLSGB-MRVPVSSYSA-N 257.311 0.603 0 40 CCAB COCCNC(=O)Cn1cnc2sccc2c1=O 7778212 CDEAERPMTLEFEG-UHFFFAOYSA-N 267.310 0.221 0 40 CCAB Cn1nc(C(=O)OCCCOCC(F)(F)F)ccc1=O 63975450 QWGWVGWBAKOHAU-UHFFFAOYSA-N 294.229 0.906 0 40 CCAB O=C(NCc1nnc2n1CCC2)NC[C@@H]1CCCO1 65411464 UEFRMPDSHLXOJN-VIFPVBQESA-N 265.317 0.203 0 40 CCAB Cc1cc(C)n(C[C@H](C)CNC(=O)C2=NNC(=O)CC2)n1 65608186 HAASQIFPUAYOEW-SECBINFHSA-N 291.355 0.518 0 40 CCAB CN(C)c1cccc(C(=O)OCC(=O)N2CCOCC2)c1 6832137 VIJQJFYSUNGIJM-UHFFFAOYSA-N 292.335 0.768 0 40 CCAB CCCN1CCC(N(C)S(=O)(=O)c2c[nH]cn2)CC1 69813976 GGJFQYLFEFBFBY-UHFFFAOYSA-N 286.401 0.905 0 40 CCAB Cc1nc(CN2CCN(Cc3nccn3C)CC2)no1 69413691 GJSHRGCMXQNGIS-UHFFFAOYSA-N 276.344 0.429 0 40 CCAB Cc1cnn(CCN[C@H](C)C(=O)NC[C@H]2CCCO2)c1 69951332 XVNNPWRXONBWRW-CHWSQXEVSA-N 280.372 0.465 0 40 CCAB CCn1c(SCC(=O)NC(C)(C)C)nc(O)cc1=O 8772726 ZGYHZNJAZPMHQD-UHFFFAOYSA-N 285.369 0.976 0 40 CCAB CC(=O)N1CCC[C@@H]1C(=O)NCc1c(C)cc(C)[nH]c1=O 72277090 LPUPRVVWJGDUET-CYBMUJFWSA-N 291.351 0.619 0 40 CCAB O=c1scnn1Cc1ncn(-c2ccccc2)n1 97101549 RLSXPQRWWIANFK-UHFFFAOYSA-N 259.294 0.934 0 40 CCAB CC(C)N1CC[C@H](Nc2ncnc3[nH]ncc23)C1=O 95397332 RXQOXXQLGDJHSY-VIFPVBQESA-N 260.301 0.774 0 40 CCAB COC1(C)CN(C(=O)[C@@H](C)NC(=O)c2ccoc2)C1 95453052 RTWQXSOAECUTQI-SECBINFHSA-N 266.297 0.645 0 40 CCAB CCCN1CCC(NC(=O)NC[C@H](O)C2CC2)CC1 74710446 CDKWVRPIZLZXOH-ZDUSSCGKSA-N 269.389 0.931 0 40 CCAB Cn1cccc(NC(=O)NC(C)(C)CCO)c1=O 75094226 MSXFRRUJWZRPET-UHFFFAOYSA-N 253.302 0.668 0 40 CCAB C[C@@H](O)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 34348928 LSCNANBNVFQJDJ-PELKAZGASA-N 269.251 0.825 0 40 CCAB COCCNS(=O)(=O)c1ccc(C(=O)N(C)C)cc1 32868891 IDUVLDLGECJYGL-UHFFFAOYSA-N 286.353 0.313 0 40 CCAB Cc1ccc(C(N)=O)c(NCCc2ncnn2C)n1 32523710 NRVBRQMEKFPZKN-UHFFFAOYSA-N 260.301 0.272 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@H]1c1ccnc(N)n1 72348502 NZRDWGVJZXMLLZ-VIFPVBQESA-N 271.346 0.002 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C(=O)O 218603376 GXVJYWFLFXCNEP-KKZNHRDASA-N 273.285 0.118 0 40 CCAB COC(=O)[C@H](NC1CCN(C(C)C)CC1)[C@@H](C)O 191962569 WZXCKALGLRFKGY-ZYHUDNBSSA-N 258.362 0.371 0 40 CCAB C[C@@H]1NCC[C@@H](C)[C@H]1NCCN1C(=O)CCC1=O 333643743 ISTNSSADIDGHPC-GBIKHYSHSA-N 253.346 0.112 0 40 CCAB Cn1ccc(C(=O)NCC(=O)NC2CCCCC2)n1 96192631 PUMKPFQPWOZLNS-UHFFFAOYSA-N 264.329 0.599 0 40 CCAB COC(=O)CN1CCN(Cc2cccc(O)c2)CC1 96444949 RBCVNMNQLPUGPK-UHFFFAOYSA-N 264.325 0.683 0 40 CCAB Cc1cc(C)c(C(=O)N2C[C@@H](CO)OC[C@@H]2C)[nH]1 96486945 YUTSHXPHXNXWHG-QWRGUYRKSA-N 252.314 0.853 0 40 CCAB COCC(=O)N1CC[C@H]2C[C@H](c3nc(C)no3)O[C@@H]2C1 96058210 XSQATYFBCITAOB-HBNTYKKESA-N 281.312 0.703 0 40 CCAB COc1ccccc1N1CCN(CCS(C)(=O)=O)CC1 48418440 PTSLNASZDIMPKP-UHFFFAOYSA-N 298.408 0.862 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(CN)CO 242688068 VEZNRSUETMFNOP-UPJWGTAASA-N 287.356 0.664 0 40 CCAB COCCNC(=O)c1cnc(N2CCCCC2)nc1 244304253 WZOIMZZDVZFOMZ-UHFFFAOYSA-N 264.329 0.843 0 40 CCAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)C2CCCC2)C1 257292687 QMOMELIVIUUFPZ-ZDUSSCGKSA-N 295.383 0.230 0 40 CCAB Cc1nc(C)c(CC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)s1 257252382 JUPWIIYZMZRIJW-GHMZBOCLSA-N 283.397 0.436 0 40 CCAB O=C(NCCn1nc2c(cc1=O)CCCC2)c1cnccn1 575608448 NMTNSWRBQHRBOL-UHFFFAOYSA-N 299.334 0.342 0 40 CCAB Nc1cnn(CC(F)F)c1C(=O)NC[C@@H]1CCCO1 685936063 CMWUQQDSKUIONR-ZETCQYMHSA-N 274.271 0.639 0 40 CCAB C[C@H](C(=O)N1CCC[C@H]1CC(=O)O)n1cccn1 42144617 KJUDWTGREAVPQO-ZJUUUORDSA-N 251.286 0.910 0 40 CCAB O=C(Cn1ccnc1)N1CCN(c2ncccn2)CC1 53898684 HDZOQHXVZBYLPL-UHFFFAOYSA-N 272.312 0.022 0 40 CCAB Cn1cccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)c1=O 70638233 ZCHOXZNFKQWGOE-UHFFFAOYSA-N 297.314 0.924 0 40 CCAB COc1cccc(OCC(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)c1 85468928 JTEUVKCZUGWGPI-COPLHBTASA-N 295.335 0.322 0 40 CCAB CON(C)C(=O)[C@@H]1COCC(=O)N1Cc1cccs1 85472631 OKIHHSBFFHFNHR-JTQLQIEISA-N 284.337 0.495 0 40 CCAB CNc1ncccc1CN1CCO[C@](C)(C(=O)N(C)C)C1 19746901 HRAKZGPYTPEZIY-HNNXBMFYSA-N 292.383 0.802 0 40 CCAB CN1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 67445956 XPIWQFQGRYORRQ-UHFFFAOYSA-N 297.380 0.614 0 40 CCAB CN1C(=O)CO[C@H]2CCN(Cc3cnn(C)c3)CC[C@@H]21 1615526026 NKWOUFRFAQLHAN-STQMWFEESA-N 278.356 0.242 0 40 CCAB C[C@@H]1C(=O)O[C@H]([C@@H]2CCC[C@H](CCC(=O)O)O2)[C@@H]1O 1534685674 QXFOLSRGHCBTKB-ORZSEXNPSA-N 272.297 0.711 0 40 CCAB COC(=O)c1nc(Cl)nc2c1OC[C@@H]1COC[C@@H](C)N21 1772715203 WGWIJIDLWQHNQW-RQJHMYQMSA-N 299.714 0.903 0 40 CCAB Cc1ccc(-c2cc(N)c(=O)n([C@H](C)C(N)=O)n2)o1 19216708 QRGQAGWAPQRFRW-SSDOTTSWSA-N 262.269 0.440 0 40 CCAB NC(=O)Cn1c(CN2CCOCC2)nc2ccccc21 19922873 HUNOPGNSMOLQRQ-UHFFFAOYSA-N 274.324 0.354 0 40 CCAB NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 19857005 ZOSLPXHBWICWQX-LBPRGKRZSA-N 282.365 0.714 0 40 CCAB Cc1csc(NC(=O)CCSCC(N)=O)n1 30616486 DKQGDERXSVCQKO-UHFFFAOYSA-N 259.356 0.999 0 40 CCAB NC(=O)[C@@H]1CCCCN1CC(=O)NC1CCCCC1 9515376 UZGXINKUZUJSOG-LBPRGKRZSA-N 267.373 0.775 0 40 CCAB COCC(=O)NCc1ccc(CN2CCOCC2)cc1 32893593 RFXHDNZBIKRBSH-UHFFFAOYSA-N 278.352 0.781 0 40 CCAB COC[C@H](C)NC(=O)Cn1cnc2ccc(F)cc2c1=O 40498115 VUMPILMQOOVPAU-VIFPVBQESA-N 293.298 0.687 0 40 CCAB Cc1nc(C(=O)NC2CCN(C)CC2)ccc1C(=O)O 35347810 VQIDTZSCGHAUHE-UHFFFAOYSA-N 277.324 0.912 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)Cc1ccc(F)cc1F 87283711 KTDOKNSCMBRPLP-LLVKDONJSA-N 268.263 0.984 0 40 CCAB CN(CCC(=O)NC(N)=O)Cc1cccc(F)c1 11203115 PWNDXYYIOGXLKA-UHFFFAOYSA-N 253.277 0.843 0 40 CCAB CCc1nnc(SCn2ccc(C(=O)OC)n2)n1N 2554079 QMFDZGCKXKMBEQ-UHFFFAOYSA-N 282.329 0.287 0 40 CCAB OCCNc1nc(N2CCCC2)nc(N2CCCC2)n1 2581557 BOAWPGVFGGCCON-UHFFFAOYSA-N 278.360 0.476 0 40 CCAB N[C@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O 1674996 IONUJTAFZALWBL-HTQZYQBOSA-N 296.414 0.057 0 40 CCAB Cc1ncsc1C(=O)NC1CCN(CCC(N)=O)CC1 51099669 OGOOBLITUHZXTB-UHFFFAOYSA-N 296.396 0.521 0 40 CCAB O=C(NN1C[C@H](C(=O)O)CC1=O)c1ccccc1[N+](=O)[O-] 7881353 IXHSQQVVLGDQJU-SSDOTTSWSA-N 293.235 0.173 0 40 CCAB O=C(OCCO)N1CCN(c2ccc(O)cc2)CC1 92747375 KLRJAUMQCXWXKD-UHFFFAOYSA-N 266.297 0.643 0 40 CCAB COc1cccc(NS(=O)(=O)CCC(=O)O)c1 11904013 KXCRRPSHDVWRMU-UHFFFAOYSA-N 259.283 0.912 0 40 CCAB COc1nn(C)cc1C(=O)Nc1nnc(C)s1 9070019 GMSJHXVQKYPNDV-UHFFFAOYSA-N 253.287 0.841 0 40 CCAB Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)c(=O)[nH]1 75118560 JBGPXTXHAZSKKK-UHFFFAOYSA-N 263.297 0.021 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)C[C@H](C)O1 46760409 IJQYCCXFEPZRJP-FIQHERPVSA-N 292.401 0.450 0 40 CCAB Cc1noc(C)c1C(=O)N[C@H](C)CN1CCOCC1 46888759 OJRGYZLZEGZVSI-SECBINFHSA-N 267.329 0.742 0 40 CCAB CCOC(=O)CN1CCN(Cc2ccccn2)CC1 53602580 NLRFMJFDBPQAMW-UHFFFAOYSA-N 263.341 0.762 0 40 CCAB C[C@H](O)CN1CCN(CC(=O)NCC(F)(F)F)C[C@@H]1C 106867988 GQDBNXNPKKRQBF-UWVGGRQHSA-N 297.321 0.052 0 40 CCAB C[C@H]1CN(C(=O)CN2CCC[C@@H]2C(=O)O)C[C@@H](C)O1 35301487 JXHYIINDEUDTJJ-OUAUKWLOSA-N 270.329 0.171 0 40 CCAB CNC(=O)c1ccccc1NC(=O)C1=COCCO1 27399020 DUCPTFAOAMPSAN-UHFFFAOYSA-N 262.265 0.873 0 40 CCAB O=C(Cn1cccn1)N[C@H]1CCCN(c2ncccn2)C1 44969502 IGKMLCLNBCECEL-LBPRGKRZSA-N 286.339 0.458 0 40 CCAB CN(C)[C@H](CNC(=O)[C@H]1CCC(=O)NC1)c1cccs1 47718282 NWWWWEXJCCISTC-WDEREUQCSA-N 295.408 0.993 0 40 CCAB CCc1nnsc1C(=O)N1CCN(C[C@@H](O)CC)CC1 70039689 RIYYVMQPQGCRPC-JTQLQIEISA-N 298.412 0.629 0 40 CCAB COCCCNC(=O)N1CCC[C@H](c2nncn2C)C1 69351441 HZMDTUGTSXSBKB-NSHDSACASA-N 281.360 0.741 0 40 CCAB CS(=O)(=O)NCCC(=O)NCc1cccs1 49083877 GSLJLSKQYMDWAT-UHFFFAOYSA-N 262.356 0.304 0 40 CCAB COc1cc(OC)c(OC)cc1/C=C1\NC(=O)NC1=O 13899146 JPSKANRFSFCFMV-YWEYNIOJSA-N 278.264 0.893 0 40 CCAB CCN1CCN(S(=O)(=O)N2CCCC[C@@H]2C)CC1 65587492 DSDJGBJYNDSJJP-LBPRGKRZSA-N 275.418 0.743 0 40 CCAB CC(C)NC(=O)NC(=O)CSc1cccc[n+]1[O-] 4825427 KBHAEPDGVMDGSG-UHFFFAOYSA-N 269.326 0.646 0 40 CCAB C[C@@H](O)CN1CCC(CN(C)Cc2nccn2C)CC1 69901477 RMPNQOUNYMXTER-CYBMUJFWSA-N 280.416 0.945 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)Nc1ccccn1 8780515 BFMNKZUYWOHIEY-UHFFFAOYSA-N 281.275 0.825 0 40 CCAB CNC(=O)CCN1CCC[C@@H](Cc2nccn2C)C1 90003951 DNRFUNKWISLNKD-LBPRGKRZSA-N 264.373 0.811 0 40 CCAB CC(=O)N1CCN(C(=O)NCc2csc(C)n2)CC1 89712464 YLJCSVZHEZPUDU-UHFFFAOYSA-N 282.369 0.825 0 40 CCAB CN1CCO[C@@H](CNCC(=O)NC2CCCCCC2)C1 72267987 JHTGEEKDPNDJGH-AWEZNQCLSA-N 283.416 0.746 0 40 CCAB COC[C@@H](C)S(=O)(=O)NCc1cccc(N)c1 97094628 NJTXGUKZFVNSKL-SECBINFHSA-N 258.343 0.723 0 40 CCAB C[C@@H](C(=O)Nc1cccc(F)c1)[S@@](=O)CCO 97046685 CHELYLYGKVPKFM-WNWIJWBNSA-N 259.302 0.894 0 40 CCAB O=C(c1cccnc1)N1CCN([C@@H]2CCC[C@H]2O)CC1 95381653 HBOVQGJZSAQJHM-ZIAGYGMSSA-N 275.352 0.753 0 40 CCAB CC[C@@H](C(=O)N[C@@H](CO)CC(C)C)N1CCCC1=O 95441769 BIZNFCDBPBVCOI-NEPJUHHUSA-N 270.373 0.911 0 40 CCAB COCC[C@H](NC(=O)COc1cc(C)ccc1C)C(N)=O 95463321 PBQWIQYRPYGWLD-LBPRGKRZSA-N 294.351 0.689 0 40 CCAB CN(C)c1ncccc1CNC(=O)N1CCC(O)CC1 89322872 NQSQEYVCIGAKME-UHFFFAOYSA-N 278.356 0.814 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)c3csnn3)CCO2)n1 78888808 ABQHADRUARLSIH-QMMMGPOBSA-N 294.340 0.432 0 40 CCAB O=C(NCC1CC1)c1ccccc1CN1C(=O)CNC1=O 25574693 ILXNVTKKFTVLDW-UHFFFAOYSA-N 287.319 0.878 0 40 CCAB O=C(CCN1C(=O)CCC1=O)N1CCCCCC1 61468710 RCQNECBGTCPADV-UHFFFAOYSA-N 252.314 0.928 0 40 CCAB CCO[C@H](C)c1nccn1CCNS(C)(=O)=O 124116906 BDIBHOHVWCSYBA-SECBINFHSA-N 261.347 0.530 0 40 CCAB C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@H]12 39385595 OQHBEPUPFFEDIQ-VPCXQMTMSA-N 286.259 0.113 0 40 CCAB in-vitro O=C(NC1CCCCCC1)c1n[nH]c(-n2cnnc2)n1 32647031 VWNNXMOXMDHLMX-UHFFFAOYSA-N 275.316 0.838 0 40 CCAB CN(C)CC(=O)N1CCC(Cn2cc(C(=O)O)cn2)CC1 72366197 VNPIHEWAROPALY-UHFFFAOYSA-N 294.355 0.382 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(c2ncns2)C1 131375671 DNEDCOVAHMGEAS-ZETCQYMHSA-N 262.360 0.056 0 40 CCAB O=C(NCc1cc[nH]n1)N1CCOC[C@H]1C1CC1 89890584 WOWGSKZLNBOQCF-NSHDSACASA-N 250.302 0.730 0 40 CCAB O=C(c1cccnc1)N1CC[C@@H](N2C(=O)COC2=O)C1 225698544 JLDGFHMIARSTMQ-SNVBAGLBSA-N 275.264 0.275 0 40 CCAB O=Cc1nc2ccccc2n1CC(=O)N1CCOCC1 41058275 LLEUKBIJFQHSLL-UHFFFAOYSA-N 273.292 0.708 0 40 CCAB CC1(C)CC(=O)[C@@H]2C(N3CCOCC3)=NN[C@H]2C1 228920263 CKBIWIQGUBFYBD-GXSJLCMTSA-N 251.330 0.609 0 40 CCAB CN(C)c1noc(CNC(=O)Nc2cccnc2)n1 225433977 FIGHRZSMIQAGIO-UHFFFAOYSA-N 262.273 0.852 0 40 CCAB C[C@@H](O)CS(=O)(=O)CC(=O)N1c2ccccc2C[C@H]1C 331332685 HZZHGAFVQNHZPU-GHMZBOCLSA-N 297.376 0.760 0 40 CCAB COCC(=O)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1 96245261 ORHMVECBWCNADW-AAEUAGOBSA-N 274.320 0.754 0 40 CCAB CO[C@H]1CN(C(=O)c2cnccn2)[C@@H]2CCCO[C@H]12 96057418 FITZTPVIBXICPU-WOPDTQHZSA-N 263.297 0.495 0 40 CCAB Cn1cc(CNCCCCN2CCC(C(N)=O)CC2)cn1 97159102 CVNHYVPMACVMCZ-UHFFFAOYSA-N 293.415 0.487 0 40 CCAB COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)OC(C)(C)C 95829296 DIYIRNCLLFDDON-MRVPVSSYSA-N 293.341 0.194 0 40 CCAB C[C@H](CNC(=O)c1ccc(N(C)C)cc1F)c1nnn[nH]1 97377511 ZAMYWFYWNKQLCR-MRVPVSSYSA-N 292.318 0.938 0 40 CCAB O=C(c1ccon1)N1CC[C@H](O)[C@]2(CCCO2)C1 257232518 GLFIQQSQSMSOQZ-JQWIXIFHSA-N 252.270 0.431 0 40 CCAB Cc1ncncc1C(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257312656 UOZQJOVYXZRKBN-JSGCOSHPSA-N 277.324 0.541 0 40 CCAB c1cc(C[C@@H]2COCCN(c3cnccn3)C2)ncn1 257336922 YQOUKHLFHAEHET-LBPRGKRZSA-N 271.324 0.962 0 40 CCAB O=C(O)CN(Cc1ccc(F)cc1)C(=O)[C@@H]1COCCO1 262966925 OHUIJKXLEZICJN-LBPRGKRZSA-N 297.282 0.654 0 40 CCAB C[C@H](c1ccccn1)N1CCO[C@H](CN(C)CC(N)=O)C1 282104031 PKHXXSVEZWCKGJ-CHWSQXEVSA-N 292.383 0.261 0 40 CCAB CNC(=O)C[C@@H]1CN(C2CCOCC2)Cc2ccnn21 585112091 KXUJEJTYSQFBJE-CYBMUJFWSA-N 278.356 0.555 0 40 CCAB O=C(c1cncnc1)N1CC[C@@]2(CCCO2)C(=O)C1 585288658 GZRCJBWWWMAADH-ZDUSSCGKSA-N 261.281 0.441 0 40 CCAB COC(=O)c1ccc(C(=O)NCCS(C)(=O)=O)cc1 42092790 NIADVOFRGWOXCS-UHFFFAOYSA-N 285.321 0.248 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Nc1ccn(CC(F)(F)F)n1 97060046 FRDILBRONVEOQU-ZCFIWIBFSA-N 293.249 0.701 0 40 CCAB CCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1 57873075 IKWHRSAALIACPB-UHFFFAOYSA-N 281.356 0.848 0 40 CCAB CC(C)NC(=O)CSc1ncnc2c1nnn2C 13531905 NWFAFZYSAWRDGY-UHFFFAOYSA-N 266.330 0.375 0 40 CCAB O=S1(=O)C[C@@H]2NC(C(Cl)(Cl)Cl)N[C@H]2C1 19330997 FFZJHLUDZSHHEC-IMJSIDKUSA-N 279.576 0.041 0 40 CCAB CN1CCc2nc3ccc(C(=O)O)cc3c(=O)n2CC1 19590776 FHBDYNGDNVBVLH-UHFFFAOYSA-N 273.292 0.583 0 40 CCAB Cn1ncc(N2CCC(CN)CC2)c(Cl)c1=O 159215275 YTQKQDAFNOKMMN-UHFFFAOYSA-N 256.737 0.609 0 40 CCAB COc1nn(C)cc1-c1nnc(SCC(C)=O)n1C 12422590 UOMUVXSQOHFWGT-UHFFFAOYSA-N 281.341 0.905 0 40 CCAB O=C1[C@H](N2CCC(n3nccn3)CC2)CCN1C1CC1 1888834393 GGKLHZQJGXKEIX-CYBMUJFWSA-N 275.356 0.678 0 40 CCAB O=C([C@@H]1CN(c2cnccn2)CCO1)N1CCSCC1 1888835114 SHJNMJAPRCFPPC-NSHDSACASA-N 294.380 0.257 0 40 CCAB CN(CCOc1ccc(Cl)cc1)C(=O)CNC(=O)CN 37799254 JVCGHWBMDQDRPU-UHFFFAOYSA-N 299.758 0.252 0 40 CCAB CC(=O)SCC(=O)Nc1cccc2c1C(=O)NC2=O 9321028 ATCLGZQBXOYSNE-UHFFFAOYSA-N 278.289 0.788 0 40 CCAB COc1ccc2c(c1OC)C(=O)O[C@H]2Nn1cncn1 534771 KWJREZUZKBYNBN-LLVKDONJSA-N 276.252 0.708 0 40 CCAB O=C1N[C@](O)(c2ccccc2)[C@](O)(c2ccccc2)N1 142086 YYTLDVQKMDUHFX-GASCZTMLSA-N 270.288 0.990 0 40 CCAB C[C@H](NC(=O)CNC(=O)C(C)(C)C)[C@H]1CCCO1 40509047 BANRFFLDXDAIGM-VHSXEESVSA-N 256.346 0.832 0 40 CCAB COCC(=O)N1CCN(C(=O)c2ccc(C)s2)CC1 40542308 YVZHINSEROKZCR-UHFFFAOYSA-N 282.365 0.987 0 40 CCAB CCOC(=O)[C@H](NC(C)=O)[C@H](O)c1ccc(N)cc1 3040523 KMYPFHODRWOLOI-VXGBXAGGSA-N 266.297 0.370 0 40 CCAB Cc1ccc(S(=O)(=O)Nc2nc(C(=O)O)n[nH]2)cc1 3194613 UDURIHCPUYQYMT-UHFFFAOYSA-N 282.281 0.612 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NC[C@@H]1CCCO1 4476519 QLPFCVOKIOZXPQ-GRYCIOLGSA-N 268.357 0.977 0 40 CCAB CCOC(=O)[C@@H]1SC(=S)N(n2cnnc2)C1=N 4506266 VKIQXSNSYPOMDX-RXMQYKEDSA-N 271.327 0.157 0 40 CCAB CCc1nnc(NC(=O)CSc2nncn2N)s1 4538701 ICGYOXHILNSAJK-UHFFFAOYSA-N 285.358 0.137 0 40 CCAB Cc1c2ccccc2nc(CSC[C@@H](O)CO)[n+]1[O-] 4744255 LKIPXLLNVPGCAF-JTQLQIEISA-N 280.349 0.763 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1[C@H]2CCCC[C@H]12 101401305 ALOWQRYHNLEOME-UTLUCORTSA-N 257.355 0.726 0 40 CCAB COC(=O)CN1CCN(C(=O)Cc2ccccc2)CC1 46069124 KZBBLBQSLVQDGS-UHFFFAOYSA-N 276.336 0.546 0 40 CCAB O[C@H]1CCCC[C@@H]1N1CCN(c2ncccn2)CC1 32586958 ZXIGEZJAWJAQIQ-STQMWFEESA-N 262.357 0.902 0 40 CCAB CC(C)N1C[C@@H](C(=O)NCCCn2cccn2)CC1=O 46216725 IBILPLUOIUCSCT-LBPRGKRZSA-N 278.356 0.646 0 40 CCAB CCN1CCN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)CC1 21351753 WSAXJQOEJMIFNE-CYBMUJFWSA-N 293.411 0.942 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)N[C@@H](CC(C)C)C2=O)no1 2643115 FYUZRLCSUOLYFW-VIFPVBQESA-N 294.311 0.888 0 40 CCAB Cc1cc(C(=O)O[C@@H](C)C(N)=O)c2c(C)noc2n1 32869381 FEZFCIRXGUXNHV-ZETCQYMHSA-N 263.253 0.870 0 40 CCAB Cc1ccc(C(=O)N2CCCn3ncnc32)c(=O)[nH]1 75125541 KXIYNVTUJPGXPB-UHFFFAOYSA-N 259.269 0.325 0 40 CCAB S=C1OCCN1CN1CCN(c2ncccn2)CC1 22226657 MEDCRUFUUUQGAW-UHFFFAOYSA-N 279.369 0.173 0 40 CCAB CN1CC(=O)N(CC(=O)N(C)c2ccccc2)C1=O 2726109 MKRFWNMWJDUNRW-UHFFFAOYSA-N 261.281 0.543 0 40 CCAB CCn1nc(C)c2ncnc(NCCN3CCOCC3)c21 57280077 VFICNDHEONXBBN-UHFFFAOYSA-N 290.371 0.899 0 40 CCAB C[C@H](NC(=O)CC[C@@H]1NC(=O)NC1=O)[C@@H]1C[C@H]2CC[C@H]1C2 104742569 MPQYPNZYQQMICD-HTFCKZLJSA-N 293.367 0.916 0 40 CCAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCOCC1 24014483 AEVRCKNJXQDUDF-SECBINFHSA-N 290.323 0.515 0 40 CCAB c1cc2c(cc1Nc1ccc3nnnn3n1)OCO2 12534479 XXPCSCAUOCRSAC-UHFFFAOYSA-N 256.225 0.992 0 40 CCAB CCN1CCCC[C@@H]1C(=O)N[C@H](C)CS(=O)(=O)CC 106852989 WGAHDBPDVLGAJS-VXGBXAGGSA-N 290.429 0.800 0 40 CCAB CCCCc1nnc(NC(=O)C[C@H]2NC(=O)NC2=O)s1 56296157 BMRCZBRCBKAPMM-ZCFIWIBFSA-N 297.340 0.417 0 40 CCAB CC(=O)OCCOC(=O)CN1C(=O)c2ccccc2C1=O 2058122 FTYYJINOLDYKHN-UHFFFAOYSA-N 291.259 0.389 0 40 CCAB CCCCn1nc(C(=O)N2CC[C@H](C(=O)O)C2)ccc1=O 62117897 MWPUPWIGOVVWJV-JTQLQIEISA-N 293.323 0.590 0 40 CCAB O[C@@H](CN1CCC[C@H](N2CCCC2)C1)Cn1cccn1 58439204 SBCLQXRLNRJEJJ-GJZGRUSLSA-N 278.400 0.804 0 40 CCAB COC[C@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1 8392156 NXEVAVWUKDKZFR-QMMMGPOBSA-N 272.326 0.099 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)N2CCC(O)CC2)cc1 12773797 YQQPLPJNMLNTNK-UHFFFAOYSA-N 299.352 0.323 0 40 CCAB Cn1c(S)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 17007630 CNVHCBZKVVTUOG-SSDOTTSWSA-N 276.387 0.243 0 40 CCAB O=S1(=O)CC[C@@H](CNc2cncc(Cl)n2)C1 48738596 OKMOJUCORYFOBH-ZETCQYMHSA-N 261.734 0.977 0 40 CCAB COC(=O)c1ccc(NC(=O)Cn2ncccc2=O)cc1 36708988 ZWKSMFBCMRRSEZ-UHFFFAOYSA-N 287.275 0.669 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)NCCCOC(C)C 4705196 SOTDZFYTDCLVST-ZDUSSCGKSA-N 299.415 0.518 0 40 CCAB CN1CC2=C(C1=O)[C@@H](c1cccc(F)c1)NC(=O)N2 4776251 BBOUHDGOZSCMPC-LLVKDONJSA-N 261.256 0.906 0 40 CCAB O=C1N[C@H](c2c[nH]nc2-c2cccs2)N2CCOC[C@@H]12 93885121 WLBZEZIVVUEKHD-CABZTGNLSA-N 290.348 0.967 0 40 CCAB CC(C)c1nccn1CC(=O)N[C@@H](C)C(=O)N(C)C 97053358 FQKSUOBPDPHCLE-JTQLQIEISA-N 266.345 0.599 0 40 CCAB CC[C@@](C)(CCO)NCC(=O)NC(=O)NC(C)(C)C 95418868 XUJPXWGHFHNZKH-ZDUSSCGKSA-N 273.377 0.751 0 40 CCAB C[C@@H](NC(=O)NCCCN1CCOCC1)c1cnn(C)c1 73425683 FMLMARKCVMGILN-GFCCVEGCSA-N 295.387 0.503 0 40 CCAB COc1nc(NC(=O)CCc2cnn(C)c2C)n[nH]1 95995369 JZDRXXXDAXVMCL-UHFFFAOYSA-N 264.289 0.427 0 40 CCAB CN1CCO[C@@H](C(=O)Nc2cc(-c3ccncc3)n[nH]2)C1 95964644 QKKSGKGZRVFUDY-GFCCVEGCSA-N 287.323 0.741 0 40 CCAB Cc1cc(CCC(N)=O)nc([C@@H]2CCCCN2CCO)n1 72366570 VCOGRKMAEOVJKW-ZDUSSCGKSA-N 292.383 0.722 0 40 CCAB CN(C)c1ccc(C[C@@H]2CCCN(S(C)(=O)=O)C2)nn1 72356675 UPLSRABJOGUDNT-NSHDSACASA-N 298.412 0.757 0 40 CCAB CN(Cc1ccncc1)C(=O)C1CCN(C(N)=O)CC1 46045901 XMHSBQJNZPTHIR-UHFFFAOYSA-N 276.340 0.831 0 40 CCAB C[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F 95620259 ARYFGXHPYBPFCG-RQJHMYQMSA-N 289.275 0.257 0 40 CCAB COC[C@H]1CN(C(=O)C2CCOCC2)Cc2nccn2C1 96059111 VTAVCGXTDAQLIW-GFCCVEGCSA-N 293.367 0.915 0 40 CCAB c1cnc(N2CCO[C@H]3CN(CC4CC4)C[C@H]32)nc1 96054443 JSNCOUGOFJPMTA-OLZOCXBDSA-N 260.341 0.776 0 40 CCAB CNC(=O)[C@H](CC(C)C)NC(=O)c1cccc2nn[nH]c12 97103825 AKLNVHBGJYIJJI-NSHDSACASA-N 289.339 0.848 0 40 CCAB COC[C@]1(CN)C[C@H]2[C@@H](C1)[C@H]1CS(=O)(=O)C[C@H]21 242548072 LBJYEWVUWWONEY-ROHXPCBUSA-N 259.371 0.279 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)c1ccncn1)C2 247897926 VDZDNFKVOGAMJV-VIFPVBQESA-N 265.338 0.823 0 40 CCAB CNCC(=O)N1CCOC[C@H]1CCc1nccnc1C 257217320 CYLSXDARONCJQB-GFCCVEGCSA-N 278.356 0.164 0 40 CCAB CO[C@H]1CN(CC(=O)N2CCOCC2)CC[C@@]12CCCO2 257315179 VAGOZKSDUAKWOP-ZFWWWQNUSA-N 298.383 0.115 0 40 CCAB Cc1c[nH]c([C@H]2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 257241603 HYRDWCCLVCPREI-JTQLQIEISA-N 287.323 0.821 0 40 CCAB CCN(CC)CCNC(=O)[C@]1(C)CN(C(C)=O)CCO1 257324174 WNNOFRKQDCWBHU-AWEZNQCLSA-N 285.388 0.082 0 40 CCAB Cn1nc(CCC(=O)Nc2ccccn2)ccc1=O 96123947 BSZUVBLWOUFVIG-UHFFFAOYSA-N 258.281 0.747 0 40 CCAB CCCCS(=O)(=O)N1CC(S(=O)(=O)CC(C)C)C1 96122017 JLMZXGCDFBVNBL-UHFFFAOYSA-N 297.442 0.871 0 40 CCAB O=C(O)Cn1cnc(NC(=O)CCn2cc(Cl)cn2)n1 647782651 WHPWYQNQWRJJSU-UHFFFAOYSA-N 298.690 0.241 0 40 CCAB Cn1cncc1-c1cncc(C[C@H]2CCN(CCO)C2)n1 585261132 ITJIHSIPCBHYCU-GFCCVEGCSA-N 287.367 0.734 0 40 CCAB CCCNC(=O)CNC(=O)NCc1cnc(C)s1 98117455 FLEGSAFKIKJAQF-UHFFFAOYSA-N 270.358 0.777 0 40 CCAB CC(C)NC(=O)N1CCN(CCN2CCOC2=O)CC1 95396597 XUILBFLOHBSFLP-UHFFFAOYSA-N 284.360 0.174 0 40 CCAB CC(=O)O[C@]1(O)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 627280116 UZXYPIURFHUIFY-QPUJVOFHSA-N 289.284 0.332 0 40 CCAB Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1C(=O)O 11804507 AOKUNMJSYVSSDL-UHFFFAOYSA-N 287.293 0.446 0 40 CCAB O=CN[C@@H]1CCCc2nc(N3CCOCC3)ncc21 19292467 PITJZZDCOGSOEN-LLVKDONJSA-N 262.313 0.437 0 40 CCAB Cc1cncc(N2CCC(NS(=O)(=O)C3CC3)CC2)n1 1888864267 DCIODCHLEUIXGY-UHFFFAOYSA-N 296.396 0.836 0 40 CCAB CCN1CCN(CC(=O)Nc2cc(C)on2)CC1 19528159 FPQJFGAWHCQCMF-UHFFFAOYSA-N 252.318 0.559 0 40 CCAB Cc1nc(C)c(C(=O)N2CC[C@@](O)(CN(C)C)C2)s1 257298929 RNXSYMNSSWZBTF-CYBMUJFWSA-N 283.397 0.899 0 40 CCAB CCN(CC)C(=O)CN1CCN(c2ncccn2)CC1 57711489 WSXHFOXHJLRMHI-UHFFFAOYSA-N 277.372 0.467 0 40 CCAB CN(C)[C@@H]1COC2(CCN(C(=O)[C@H]3CCOC3)CC2)C1 1565552457 VCJRUCKMRUWWBX-STQMWFEESA-N 282.384 0.735 0 40 CCAB Cn1cccc(C(=O)NCCOCCn2ccnc2)c1=O 575620171 QPXTXJQDQUBORO-UHFFFAOYSA-N 290.323 0.028 0 40 CCAB CCc1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1 50242105 HZSUXCAXVFIIJL-LLVKDONJSA-N 254.355 0.971 0 40 CCAB CNC(=O)c1nc(C)c(CCC(=O)O)nc1NC 1556582 RFIKUILDXFNQLO-UHFFFAOYSA-N 252.274 0.204 0 40 CCAB NC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2)no1 40528638 ZVELACZMXQJRFD-UHFFFAOYSA-N 281.293 0.137 0 40 CCAB COc1ccccc1CS(=O)(=O)c1nncn1C 40539971 FEJMQKXVRDNEBL-UHFFFAOYSA-N 267.310 0.798 0 40 CCAB CC(C)C[C@@H](NC(=O)NC[C@@H]1CCCO1)C(=O)O 6049593 VBQDUNIKGJHQRA-VHSXEESVSA-N 258.318 0.964 0 40 CCAB COc1ccc(C(=O)OCC(=O)N2CCCC2=O)c(O)c1 7396515 UYKRPZMCWABUBF-UHFFFAOYSA-N 293.275 0.707 0 40 CCAB O=C1COc2cc(C(=O)NC[C@@H]3CCOC3)ccc2N1 41370156 HRCOHGBKTXJHRO-VIFPVBQESA-N 276.292 0.784 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(C4CCCC4)C(=O)[C@@H]13)O2 539385 SZDGAPWYJPRMQH-DYNIEEOBSA-N 263.293 0.796 0 40 CCAB CC(C)[C@H](CNC(=O)c1csnn1)N1CCOCC1 41688693 IBPDEYDOHZHEMH-NSHDSACASA-N 284.385 0.625 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)Nc1nncs1 43137920 FZQIRCLUKZDRGY-UHFFFAOYSA-N 252.303 0.936 0 40 CCAB CN(C)CCCNCC(=O)N[C@@H]1CCOC(C)(C)C1 27666639 SQLAACQTVRCFAC-GFCCVEGCSA-N 271.405 0.602 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13CC=CC[C@@]53[C@H]42 104286491 QHLGHZYVJAXKCF-UHEPNIEASA-N 269.304 0.286 0 40 CCAB CN1C[C@H](C(=O)N2CCC[C@@H](CCC(=O)O)C2)CC1=O 43584078 VUNSYVFJJNLIRD-WDEREUQCSA-N 282.340 0.568 0 40 CCAB CCO[C@@H]1C[C@@H]1C(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1 107057535 MIQXGSLCAFRIKM-ZOBORPQBSA-N 282.384 0.591 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C[C@H](O)Cn2cccn2)C1 44974422 WGBARWOESWCSHJ-OLZOCXBDSA-N 281.356 0.519 0 40 CCAB C[C@@H](CN1CCCCC1)NC(=O)Cn1ccccc1=O 48309161 KAUPMSRJOISJPG-ZDUSSCGKSA-N 277.368 0.839 0 40 CCAB C[C@@H](Sc1nc2sccc2c(=O)[nH]1)C(N)=O 8456747 AWJUDKHFPUOKFI-SCSAIBSYSA-N 255.324 0.951 0 40 CCAB Cn1c(=O)c2c(nc(O)n2C)n(Cc2ccccc2)c1=O 5175802 RSJIZVSQMYBYTG-UHFFFAOYSA-N 286.291 0.188 0 40 CCAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCCCC2)C1=O 14139280 GQUFGVXKBDHYMQ-ZDUSSCGKSA-N 282.344 0.224 0 40 CCAB C[C@@H]1COCCN1CC(=O)NCC(=O)c1cccs1 69740876 MNFLTCUQDZCFJF-SNVBAGLBSA-N 282.365 0.768 0 40 CCAB Cn1c(CNC(=O)/C=C/c2ccco2)cc(=O)n(C)c1=O 6662137 LRXHCRQSLMMJQL-AATRIKPKSA-N 289.291 0.007 0 40 CCAB C[C@](O)(CNC(=O)CCCOc1ccccc1)C(=O)O 90275184 ICVKDCNFMJJVNU-AWEZNQCLSA-N 281.308 0.797 0 40 CCAB CCCCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 89954766 HUPZHRNHPLQNDY-VXGBXAGGSA-N 260.403 0.638 0 40 CCAB CN(C)c1nccc(NC(=O)[C@H]2CCCOC2)n1 76040785 KUSFGKNVXRVZNG-VIFPVBQESA-N 250.302 0.908 0 40 CCAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ncn[nH]1 35182979 XOUZOPHOOKMMCO-NSHDSACASA-N 299.290 0.712 0 40 CCAB Cn1ncc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C(N)=O 36610920 NNIHJACKCJSWAY-YUMQZZPRSA-N 292.295 0.125 0 40 CCAB Cc1ccn(CC(=O)N[C@H](C)C(=O)N2CCCCC2)n1 72250134 QNZWDQWMQRLQSZ-GFCCVEGCSA-N 278.356 0.709 0 40 CCAB CCCCc1nnc(S[C@H]2CCN(C)C2=O)n1N 79014318 RCPCPXCASJWHOF-QMMMGPOBSA-N 269.374 0.657 0 40 CCAB NCC1CCN(S(=O)(=O)c2cccnc2)CC1 36296638 WZSZDGDPNCYRSN-UHFFFAOYSA-N 255.343 0.441 0 40 CCAB CN(C)C(=O)Cn1cc(I)c(N)n1 72339481 QHYISUFFQYLJJD-UHFFFAOYSA-N 294.096 0.158 0 40 CCAB CCOC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 217366841 LFHITZOMKXJXIC-QWRGUYRKSA-N 291.369 0.811 0 40 CCAB O=S(=O)(NC1CCN(c2ncccn2)CC1)C1CC1 173031182 OJUGLVLLEJNDLJ-UHFFFAOYSA-N 282.369 0.527 0 40 CCAB CNC(=O)CN1CCO[C@H]2CN(Cc3cccs3)C[C@H]21 96054320 YFZHNVGXMMETKF-OLZOCXBDSA-N 295.408 0.379 0 40 CCAB CCOC(=O)[C@@H]1CN(C(=O)COC)Cc2ncn(CC)c21 96100434 DLYPTHAELQOLHS-SNVBAGLBSA-N 295.339 0.538 0 40 CCAB CC(=O)NCC(=O)N1CC2(CCN(c3ccccc3)C2)C1 96070837 KTYYIMFVELSVHQ-UHFFFAOYSA-N 287.363 0.861 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccncc2)CCN1C(C)C 257199719 AAPDLQMKKBLJJD-CYBMUJFWSA-N 290.367 0.362 0 40 CCAB CNC(=O)[C@@]1(c2cnccn2)CCCN1Cc1cnccn1 257319652 VTMHXLPWCQKIPV-HNNXBMFYSA-N 298.350 0.504 0 40 CCAB CN1CCN(C(=O)C2CCC2)C[C@@](O)(Cn2cccn2)C1 257198245 XBAQQWUBYKCSBG-OAHLLOKOSA-N 292.383 0.188 0 40 CCAB O=C(NCC[C@H](O)c1ccccc1)C(=O)Nc1ccon1 85436507 DCFRGZUTJPKBKH-NSHDSACASA-N 289.291 0.853 0 40 CCAB CCCCS(=O)(=O)N1CCC(S(C)(=O)=O)CC1 96098216 QUSNBPUIGVIVIB-UHFFFAOYSA-N 283.415 0.625 0 40 CCAB NC(=O)CN1CCC[C@](O)(COc2cccc(F)c2)C1 585269335 PMYSBAJURQDHLE-CQSZACIVSA-N 282.315 0.517 0 40 CCAB C[C@@H](NC(=O)NCC(F)(F)F)c1nncn1C 46908038 YHEVKTIPBRKFJD-RXMQYKEDSA-N 251.212 0.738 0 40 CCAB Cc1cccc(CNC(=O)Nc2cnn(CC(N)=O)c2)n1 65453961 WNKJUGPUZFOSHH-UHFFFAOYSA-N 288.311 0.394 0 40 CCAB CNC(=O)CN1CCN(CC(F)(F)C(F)F)CC1 79350372 AGKTXOCBEBNPMT-UHFFFAOYSA-N 271.258 0.250 0 40 CCAB O=S1(=O)CCCN(CCN2CCCCC2)CC1 96419579 NZUXNPCMZHHCDY-UHFFFAOYSA-N 260.403 0.593 0 40 CCAB O=C(O)/C=C\C(=O)NC[C@H]1COc2ccccc2O1 100928387 AYQPUBDBFWSNPV-UDIARPCQSA-N 263.249 0.583 0 40 CCAB CSc1[nH]c(S(C)(=O)=O)nc2nc(O)nc1-2 5424969 CIVYJXXQZDUSIW-UHFFFAOYSA-N 260.300 0.136 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NC(=S)Nc2ccccc2)C1 5672485 DUQSANORCQADLA-VHSXEESVSA-N 286.378 0.131 0 40 CCAB CC1(CNC(=O)Cn2nnc(-c3ccccc3)n2)COC1 19717755 WLJORILBLNKELU-UHFFFAOYSA-N 287.323 0.493 0 40 CCAB O=C1CC[C@@H](C(=O)N[C@H](C(=O)O)c2ccccc2)N1 19423001 XIZVOODBXREQKH-ONGXEEELSA-N 262.265 0.207 0 40 CCAB COC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 3438360 FYUQSPKYDCVNSO-AWEZNQCLSA-N 274.276 0.553 0 40 CCAB O=C(O)c1cccc(CNC(=O)[C@H]2CCS(=O)(=O)C2)c1 37716609 RSHAXVVXZWDUIM-NSHDSACASA-N 297.332 0.436 0 40 CCAB CCOCC(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C 245187571 ZPAOLBQNHOIJIV-UHFFFAOYSA-N 299.352 0.792 0 40 CCAB COc1ccccc1N1CCN(C(=S)C(N)=O)CC1 1426778 INRIKGKUMXZRFC-UHFFFAOYSA-N 279.365 0.630 0 40 CCAB CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O)O1 15809711 KEJGAYKWRDILTF-GRDBIXFFSA-N 260.286 0.375 0 40 CCAB in-vitro C[C@H](C(=O)Nc1cnccn1)n1nc2c(cc1=O)CCC2 575621499 XMDJNEXJTRMUPQ-SECBINFHSA-N 285.307 0.722 0 40 CCAB C[C@H](C(=O)Nc1cnn(C)c1)n1nc2c(cc1=O)CCC2 585150573 SKUQIVWSHVJNOK-SECBINFHSA-N 287.323 0.665 0 40 CCAB CCOC(=O)Cc1csc(NC(=O)/C=C\C(=O)O)n1 6228013 LAVXKCFWJZRZBO-ARJAWSKDSA-N 284.293 0.828 0 40 CCAB O=C1c2ccccc2S(=O)(=O)N1Cn1ccnc1 40271 ABIIOMYIWMWZOX-UHFFFAOYSA-N 263.278 0.685 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N[C@@H](C)COC)cc1 40459582 OIEYYLNVMVERDV-VIFPVBQESA-N 286.353 0.359 0 40 CCAB O=C(O)C[C@H](CSCP(=O)(O)O)C(=O)O 1608521 ZCARDBJHSMTFCZ-SCSAIBSYSA-N 258.188 0.030 0 40 CCAB O=C(NCc1ccc(-n2cncn2)nc1)c1ccncc1 40529450 OAQDOLROQDKOKM-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB Cc1ccc(NC(=O)C[C@H](NCCO)C(=O)O)cc1C 2703193 GAJLGWYEESIGHO-LBPRGKRZSA-N 280.324 0.667 0 40 CCAB COc1cc2ncn([C@H]3C[C@H](O)[C@H](CO)O3)c2cc1OC 4824007 NMELIIRNNKJYFR-LEWSCRJBSA-N 294.307 0.694 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@H](C(=O)O)C(C)C 11890092 BIGDIODDYAXHGC-QMMMGPOBSA-N 275.330 0.414 0 40 CCAB O=C(O)[C@H]1CCN(c2ccc3c(c2)OCCO3)C1=O 11891099 DZCRGLTUNQXRMA-VIFPVBQESA-N 263.249 0.895 0 40 CCAB in-vitro COc1ccccc1/C=c1\sc2n(c1=O)CCN=2 12032574 LVBUVKWXGPXISS-FLIBITNWSA-N 260.318 0.380 0 40 CCAB CN(Cc1cccnc1)C(=O)[C@H]1CCCN1S(C)(=O)=O 52606017 GEIMZFDJKBGODO-GFCCVEGCSA-N 297.380 0.464 0 40 CCAB CC(C)c1cc(NC(=O)CN2CCC(C(N)=O)CC2)on1 22000257 VSFPSUVSOWPYGQ-UHFFFAOYSA-N 294.355 0.934 0 40 CCAB Cc1ccnn1CCCNC(=O)c1nc2ncccn2n1 2808215 ZCXGTKHIUCYVBG-UHFFFAOYSA-N 285.311 0.449 0 40 CCAB Cc1ccc(O)c(CNCCCN2CCOCC2)n1 103340579 HOYPNDNMXYIKKU-UHFFFAOYSA-N 265.357 0.908 0 40 CCAB CC[C@@H](C)NC(=O)CN1CCN(c2ncccn2)CC1 56117911 QMOPVIDROGBBCY-GFCCVEGCSA-N 277.372 0.513 0 40 CCAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC(O)CC2)C1 35612075 XCJULVNRFFVWSR-PHIMTYICSA-N 276.402 0.666 0 40 CCAB Cc1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)no1 44908386 ULVOYNBLYRRUOE-QMMMGPOBSA-N 273.314 0.539 0 40 CCAB NC(=O)C(NC(=O)c1cccc(Cl)c1Cl)C(N)=O 12728086 NYBSFRANYNWGMB-UHFFFAOYSA-N 290.106 0.062 0 40 CCAB CCOC(=O)N[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1 48363367 BVDRLZHXGNSELG-GHMZBOCLSA-N 270.329 0.903 0 40 CCAB C[C@H](NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O 3406764 UOQGSIRQVJGXDB-LURJTMIESA-N 273.266 0.136 0 40 CCAB CCN(C)CCNc1ncnc(-n2cccn2)c1N 91461472 YOBWQNHBMGPWGZ-UHFFFAOYSA-N 261.333 0.608 0 40 CCAB NC(=O)COc1cccc(COn2nnc3ccccc32)c1 63886814 NHLHEUGNRQJXTC-UHFFFAOYSA-N 298.302 0.924 0 40 CCAB O=C(CNC(=O)[C@@H]1Cc2ccccc2O1)Nc1cn[nH]c1 69455317 NOJIZVBUDSWXDC-LBPRGKRZSA-N 286.291 0.468 0 40 CCAB Cc1cc(C)n(C2CN(C[C@@H](O)Cn3cccn3)C2)n1 69899175 WPNFQOJKRLBXGE-CQSZACIVSA-N 275.356 0.614 0 40 CCAB O=C1[C@@H]2C[C@H](O)CN2C(=S)N1Cc1ccccc1 4833979 YRIPPFUZJJZPAL-QWRGUYRKSA-N 262.334 0.749 0 40 CCAB C[C@@H](C(=O)N1CCCC1)N(C)CC1CCN(CCO)CC1 69950118 DLCZXXFRLNTERZ-AWEZNQCLSA-N 297.443 0.633 0 40 CCAB C[C@H]1CCC[C@@H]1OC[C@H](O)CN1CCN(C)CC1 22823084 IPEVRAKFVVFBAI-MJBXVCDLSA-N 256.390 0.800 0 40 CCAB Cc1nc(S(=O)(=O)N[C@H]2CNCC[C@@H]2C)cn1C 71413195 JPDXVZQWTOIAIS-WPRPVWTQSA-N 272.374 0.005 0 40 CCAB Cc1cnn(CCNCC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 72253101 GOOJHQZLKWASST-STQMWFEESA-N 280.372 0.417 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCC[C@@H](n3cncn3)C2)n1 72272173 MPXSCDLYWZCJGZ-CYBMUJFWSA-N 288.355 0.955 0 40 CCAB C[C@@H](O)CN1CCN(Cc2nnc(C3CC3)n2C)C[C@H]1C 72279675 ANAAIIHXTGGSOM-VXGBXAGGSA-N 293.415 0.579 0 40 CCAB CC(C)[C@H](O)CCN[C@H]1CCC[C@@H]1S(C)(=O)=O 97033366 YXYYEXWTJVOPOY-TUAOUCFPSA-N 263.403 0.949 0 40 CCAB O=C(CNC(=O)CC1CCCCC1)NCc1cn[nH]n1 97011427 FYICPFHJOXPRCD-UHFFFAOYSA-N 279.344 0.508 0 40 CCAB COC(=O)CCCCCS(=O)(=O)NCC1(O)CCC1 97166196 ADGNZFUSRIMFDY-UHFFFAOYSA-N 293.385 0.554 0 40 CCAB O=C(CN(Cc1cc(=O)c(O)co1)C1CC1)NC1CC1 95398981 XOYQHQCXJMMSKQ-UHFFFAOYSA-N 278.308 0.588 0 40 CCAB COc1ccc(CN2CCN(C(=O)CN)CC2)cc1F 98138806 RKQQONGRTUUNPN-UHFFFAOYSA-N 281.331 0.437 0 40 CCAB CCCNC(=O)[C@H](C)OC(=O)c1cc(OC)no1 95943776 CKVNFOXQJUEDNP-ZETCQYMHSA-N 256.258 0.755 0 40 CCAB CC(=O)N1CCN(Cc2ccccc2)C[C@@H]1C(N)=O 72350924 HYDCACDBQSYDTE-CYBMUJFWSA-N 261.325 0.205 0 40 CCAB C[C@@H](Cc1cccs1)NC(=O)CN1C(=O)CCC1=O 38565772 XGXUWPBOGCSDEV-VIFPVBQESA-N 280.349 0.944 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@](C)(C(N)=O)C2)cc1 72379497 XMGNXOMLWOMLEY-ZDUSSCGKSA-N 298.364 0.260 0 40 CCAB Cn1cccc(C(=O)N2CCC(n3nccn3)CC2)c1=O 238938806 VUHFQYOHIPLAON-UHFFFAOYSA-N 287.323 0.454 0 40 CCAB Cc1nn(CC(C)C)c(C)c1NC(=O)C(=O)NCCCO 49545030 KJLZESTVOOYBFR-UHFFFAOYSA-N 296.371 0.593 0 40 CCAB C[C@@]1(O)[C@H](Oc2ccccc2)O[C@H](CO)[C@](C)(O)[C@]1(C)O 43509480 XHRFLHCENKCREB-QMIVOQANSA-N 298.335 0.036 0 40 CCAB CCOCC(=O)N1CCC([C@@H](C)NC(C)=O)CC1 331071016 SMAYXBWXYFGCOA-SNVBAGLBSA-N 256.346 0.786 0 40 CCAB Cn1ncnc1CNC(=O)N[C@@H]1CC(C)(C)OC1(C)C 96496941 SIQNZPNWAWYFTJ-SECBINFHSA-N 281.360 0.960 0 40 CCAB O=C(O)c1nnn2c1C(=O)N(Cc1ccccc1F)CC2 96032003 GPAJMAMWPKSPSX-UHFFFAOYSA-N 290.254 0.771 0 40 CCAB CC(C)Cn1cc(N2C[C@H](C(=O)O)CC2=O)cn1 96528893 NKPGGQBUFAOFDE-SECBINFHSA-N 251.286 0.977 0 40 CCAB COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccco1 96245838 LTQBANHMKPTXFU-QWRGUYRKSA-N 278.308 0.741 0 40 CCAB Cc1ccnn1CCC(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O 257288128 PSYXPSOBPSOXQY-YRGRVCCFSA-N 281.356 0.314 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2cccs2)C[C@H]1O 257328060 XDYLJWJYCTZGGK-RKDXNWHRSA-N 254.311 0.070 0 40 CCAB Cn1nccc1C(=O)N1CCOC[C@@H]1c1ccn[nH]1 257237093 HFDWBUPUHYVSHX-LLVKDONJSA-N 261.285 0.357 0 40 CCAB CCN([C@@H]1CCOC2(CCN(C)CC2)C1)S(C)(=O)=O 257290923 QEVWXHPNQNDFGH-GFCCVEGCSA-N 290.429 0.911 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)Cc2ccc(F)cc2)[C@@H]1O 585285451 DFMKIRXIEGUZTH-NFAWXSAZSA-N 297.326 0.601 0 40 CCAB O=C(NCCO)NCc1ccc2c(c1)OCCO2 42873463 XHFDEWIEIVCYCG-UHFFFAOYSA-N 252.270 0.249 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC[C@H]1C[C@@H]1C 42981997 GZWHDDAVBGQCFA-IONNQARKSA-N 265.313 0.076 0 40 CCAB COc1ncccc1NC(=O)NCC(=O)N(C)C 48414504 QQSPVLJALWTOJT-UHFFFAOYSA-N 252.274 0.300 0 40 CCAB COCCOc1ccccc1NCC(=O)NC(N)=O 49066608 WBTPRGAMXCZLQC-UHFFFAOYSA-N 267.285 0.319 0 40 CCAB O=C([C@H]1CCCO1)N1CC(OC[C@@H]2CCOC2)C1 1565522351 NJHUESHLVRYVGV-ZYHUDNBSSA-N 255.314 0.429 0 40 CCAB CC/C=C(\C)C(=O)NC1CCN(S(C)(=O)=O)CC1 96305511 JUNAQACQNUVEJD-BJMVGYQFSA-N 274.386 0.883 0 40 CCAB O=C(CN1CC[C@@H](N2CCOCC2)C1)NC1CCCC1 84543867 ZSWTYSRZSGXOKC-CQSZACIVSA-N 281.400 0.452 0 40 CCAB COCCC(=O)N1CCN(Cc2cncs2)CC1 225602832 MWGVTYSUFGQYGV-UHFFFAOYSA-N 269.370 0.824 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)OC(=S)N2c1ccccc1 5390968 JRDKHEGTYNJBNI-ZJUUUORDSA-N 269.347 0.974 0 40 CCAB NCCNC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1 12375230 AYPGUCNVJZZMRT-UHFFFAOYSA-N 276.252 0.154 0 40 CCAB Cn1c(=O)c2c(NC[C@@H]3CCCO3)ccnc2n(C)c1=O 22767794 FVAKKJXJKLHBGE-VIFPVBQESA-N 290.323 0.223 0 40 CCAB CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@H]12)[C@@H]43 31157314 GRJLGDWPUYQSHL-DQDOGHDOSA-N 278.260 0.834 0 40 CCAB biogenic,in-vitro COCc1nsc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889083356 PIOXQVKPSSQSOF-SECBINFHSA-N 298.368 0.168 0 40 CCAB CC(C)NC(=O)CN1CCCN(c2ncccn2)CC1 26706080 FEUDIFCMFQEJIC-UHFFFAOYSA-N 277.372 0.513 0 40 CCAB CCCCN(CC(N)=O)CC(=O)NCc1ccco1 32927242 WTNSIIUDKZMCLA-UHFFFAOYSA-N 267.329 0.483 0 40 CCAB O=C(Nc1ccccc1-n1cncn1)[C@H]1CCCN1 37027658 JMRUDTXVSOANNO-LLVKDONJSA-N 257.297 0.958 0 40 CCAB Cc1ccc(CNC(=O)[C@@H]2C[C@@]3(CNCCO3)CO2)cc1 2056226081 JTSIZBUGJTWWSV-GOEBONIOSA-N 290.363 0.759 0 40 CCAB CO[C@H](CCSC)CNS(=O)(=O)c1cn(C)cn1 1775968011 IYNNZQZVLBZXER-SECBINFHSA-N 293.414 0.467 0 40 CCAB O=C(NC[C@]1(O)CCOC1)c1ccc(F)c(F)c1 229682654 IHSDCIMCRKBYDT-GFCCVEGCSA-N 257.236 0.846 0 40 CCAB COc1ccccc1S(=O)(=O)N1CC[C@@H](N)C1 50242474 SDCUHQHMLUHRIH-SECBINFHSA-N 256.327 0.417 0 40 CCAB O=C1C[C@@H](N(C(=O)Cc2cccs2)C2CC2)C(=O)N1 100712339 DYAJTMZDCJQBHP-SNVBAGLBSA-N 278.333 0.697 0 40 CCAB Cn1cc(CNC(=O)[C@H]2CCCC[C@H]2C(=O)O)cn1 2537179 COVARFDIDWNVSA-WDEREUQCSA-N 265.313 0.927 0 40 CCAB COC(=O)CCCNC(=O)c1ccc(-n2cnnn2)cc1 20718825 WKNDHOLDCRWYFO-UHFFFAOYSA-N 289.295 0.345 0 40 CCAB C[C@H]1COCCN1C(=O)Nc1ccc(S(N)(=O)=O)cc1 46063678 NZYTYCBXOFNYEJ-VIFPVBQESA-N 299.352 0.587 0 40 CCAB C[C@H](NC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)O 405248 UDRVTWQZLDGECH-QMMMGPOBSA-N 291.259 0.761 0 40 CCAB biogenic O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(c4nccs4)C(=O)[C@H]13)O2 100917864 KGBDEFWFIYRKEU-GLTNYXDESA-N 278.289 0.514 0 40 CCAB CN1N=C(C(=O)N(CC(=O)O)c2ccccc2)CCC1=O 37584648 HTKDMIGMSFAQEB-UHFFFAOYSA-N 289.291 0.712 0 40 CCAB Cc1cc(NC(=O)NC[C@@H](C)N2CCOCC2)n(C)n1 43433671 AHKSWSJMJBHHQU-LLVKDONJSA-N 281.360 0.571 0 40 CCAB COc1cc([C@H]2NC(=S)N=C(N)N2)cc(OC)c1OC 34926981 WPZCJULRKACUJT-SNVBAGLBSA-N 296.352 0.503 0 40 CCAB CCCCN(CC(N)=O)CC(=O)N[C@H](C)C(C)C 48047776 JMKWHHBLMHOVLG-LLVKDONJSA-N 257.378 0.735 0 40 CCAB CN(C(=O)CCc1ccco1)[C@H]1CCS(=O)(=O)C1 36140239 CVEQMBNUPPBVDC-JTQLQIEISA-N 271.338 0.858 0 40 CCAB CNC1CN(c2nc(N)nc3c4c(oc23)CCC4)C1 68245565 WUSKTVHULHXVSO-UHFFFAOYSA-N 259.313 0.702 0 40 CCAB CC[C@@H](C)NC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 5000065 UYVBFQYDCYCCOS-SNVBAGLBSA-N 289.335 0.615 0 40 CCAB CCOC(=O)CNC(=O)c1ccc2c(c1)OCCO2 4375720 HPDISQHEYAFUQA-UHFFFAOYSA-N 265.265 0.751 0 40 CCAB COc1ccc(-n2c(CN)n[nH]c2=O)c(OC)c1 65375890 LOJLHAIYDXLAQH-UHFFFAOYSA-N 250.258 0.037 0 40 CCAB CN1CCCN(C(=O)NCCc2cnn(C)c2)CC1 65439760 YSRIXIUAEOCKHA-UHFFFAOYSA-N 265.361 0.310 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2C)CC1 65501623 NCKDZAAJPYCRCI-UHFFFAOYSA-N 296.392 0.989 0 40 CCAB CCN(CC)C(=O)CN1CCCN(c2ncccn2)CC1 65563421 GQGVRMALPHUBLZ-UHFFFAOYSA-N 291.399 0.857 0 40 CCAB CC(C)(C)OC(=O)N1CC2(CNC[C@]23CCNC3=O)C1 91303431 AFQIDAOFNGIGMX-AWEZNQCLSA-N 281.356 0.333 0 40 CCAB in-vitro O=S(=O)(CCNCCn1cccn1)c1ccccc1 69928670 YCDXRUVNQCECQB-UHFFFAOYSA-N 279.365 0.947 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccnc3)C(=O)[C@H]12 409306484 PXQVMNTVKBPFAI-PUHVVEEASA-N 256.261 0.915 0 40 CCAB CN1CCN(CC(=O)Nc2ccc(N(C)C)cc2)CC1 19801760 DBKDNRMVMQHQSM-UHFFFAOYSA-N 276.384 0.939 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)[C@H](C)n3cccn3)CCO2)n1 76044988 ROTGQVSMXXXLOL-GXSJLCMTSA-N 290.327 0.471 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2ccnc(C)n2)CC1 71881141 AYVVNNPVQTTXRK-LBPRGKRZSA-N 278.356 0.314 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)CNc2nn(C)cc2C(N)=O)C1 97048087 CECLYHAKZCOSRD-UWVGGRQHSA-N 293.371 0.435 0 40 CCAB CN1CCN(C[C@@H](O)CN(C)c2ncccc2F)CC1 97104610 BFAFRAYVNPGDKM-LBPRGKRZSA-N 282.363 0.265 0 40 CCAB CN1CCO[C@H](C(=O)N2CCOC3(CCCC3)C2)C1 95422728 KTJHTWSOKHXTPB-LBPRGKRZSA-N 268.357 0.489 0 40 CCAB O=C(c1ccc2nsnc2c1)N1CCCS1(=O)=O 95467979 IXVUTWTXIXNIEM-UHFFFAOYSA-N 283.334 0.867 0 40 CCAB CN1CCCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1 98070939 HTIGHMBZKVGLSG-AWEZNQCLSA-N 288.347 0.932 0 40 CCAB COCCN(CC(=O)O)C(=O)[C@@H]1C[C@H]1c1ccco1 89410456 GDRGVDRENHDJAD-NXEZZACHSA-N 267.281 0.943 0 40 CCAB CN1C(=O)CO[C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]21 67897597 VPIUPYUZRXFWSF-NEPJUHHUSA-N 278.283 0.507 0 40 CCAB biogenic,in-vitro CC(=O)N(C1CC1)[C@@H]1CCCC[C@H]1NCC(=O)O 79418423 LDYPIASWPBFTSL-VXGBXAGGSA-N 254.330 0.983 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)COC 218088233 UXERZTVVPOBAJZ-MCIONIFRSA-N 299.392 0.940 0 40 CCAB Cc1cc(C)nc(CNC(=O)[C@]2(C)CN(C)CCO2)n1 72379384 FJADJVKMUYXETL-AWEZNQCLSA-N 278.356 0.430 0 40 CCAB Cc1cc2nc3n(c(=O)c2n1CC(=O)O)CCCC3 96517302 NKGXVARGBWGCEQ-UHFFFAOYSA-N 261.281 0.927 0 40 CCAB Cn1c2c(ccc1=O)C[C@@H](NC(=O)[C@H]1CCOC1)CC2 96260637 BOVLCGKOHZMLHW-RYUDHWBXSA-N 276.336 0.395 0 40 CCAB CCOC(=O)c1csc(=O)n1Cc1noc(C)n1 97096247 KSEAIHMNYPZJSW-UHFFFAOYSA-N 269.282 0.826 0 40 CCAB COc1ccc(C(=O)CNC(=O)[C@H]2CC(=O)N(C)C2)cc1 95472671 WRUBIUJJCHEQTQ-NSHDSACASA-N 290.319 0.472 0 40 CCAB COCc1cc(N2CC[C@H](C(=O)O)C2)nc(C)n1 96516889 BPPPEFVASMTTEG-VIFPVBQESA-N 251.286 0.842 0 40 CCAB O=C(Cn1ncc2ccccc21)NCC1(O)CCOCC1 96441110 BVHDZKXNZWTLME-UHFFFAOYSA-N 289.335 0.694 0 40 CCAB NC(=O)[C@@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1 96101429 UCYLUXDPUCJKGR-ZCFIWIBFSA-N 276.218 0.284 0 40 CCAB CC(C)c1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)on1 257325240 WSATZWUMLOJLGH-ZDUSSCGKSA-N 281.312 0.514 0 40 CCAB Cc1ocnc1C(=O)N1CCOC[C@@H]1c1ccn[nH]1 257269399 MPURJYNZPDLMDQ-SNVBAGLBSA-N 262.269 0.920 0 40 CCAB Cc1nc(O)cc([C@@H]2COCCN2Cc2c[nH]cn2)n1 257230870 GEGIBIWGKZOLHT-LBPRGKRZSA-N 275.312 0.787 0 40 CCAB CS(=O)(=O)NCCn1ccc(-c2ccccn2)n1 96098915 HOLXXZFONNKHMD-UHFFFAOYSA-N 266.326 0.494 0 40 CCAB C[C@H](CCc1ccco1)NS(=O)(=O)N1CCOCC1 55413971 NMZFNJCANBDOTR-LLVKDONJSA-N 288.369 0.767 0 40 CCAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N(C)CC(N)=O 47629012 MURCFGHORNTULM-GYPVXTSCSA-N 293.411 0.877 0 40 CCAB COCCS(=O)(=O)N[C@@H](C(=O)OC)c1ccccc1 50513569 BMPAIHRZSRVLHF-LLVKDONJSA-N 287.337 0.467 0 40 CCAB CC(C)CN1C(=O)CO[C@H](C(=O)O)[C@H]1c1cncn1C 90166554 OCGPLMWIQLKEJI-NEPJUHHUSA-N 281.312 0.429 0 40 CCAB Cc1nn(C)cc1CNC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 13147390 YACKRCOHVOEAOY-QCNOEVLYSA-N 293.323 0.223 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ncnc2c1CCCC2 1888834774 TYOLNVGIWQHEHX-SECBINFHSA-N 295.364 0.272 0 40 CCAB C[C@]1(C23C(=O)N=C(O)C2C(O)=NC3=O)CCCCC1=O 96336672 AABBMECPYUSEAW-QEIRPPLWSA-N 278.264 0.732 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)[C@H]1C[C@H](C)O[C@H](C)C1 1548447996 CSKPBUXECMEBGB-IYKVGLELSA-N 256.346 0.293 0 40 CCAB CC(=O)N1c2ccccc2C2=NNC(S)=N[C@]21O 2481549 SUPPGHRYZFAMEH-LLVKDONJSA-N 262.294 0.292 0 40 CCAB COc1cccc(-n2nnnc2S(C)(=O)=O)c1 2868868 XIPRBTBTNIAVMG-UHFFFAOYSA-N 254.271 0.074 0 40 CCAB CCN1C(=O)C[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1 2055756369 JLQDGDGLKHSBMB-ZJUUUORDSA-N 258.343 0.174 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)NCC(F)(F)F 575620714 SKFQJRRSVLHSCX-UHFFFAOYSA-N 275.230 0.799 0 40 CCAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCOCC3)C2)n(C)n1 2332241539 FCADPPGXKFGHQO-IACUBPJLSA-N 294.399 0.889 0 40 CCAB CC1=C(C)C(=O)N(CCCN2CCOCC2)C1=O 20169337 IJMPJPLRMXPHEA-UHFFFAOYSA-N 252.314 0.414 0 40 CCAB CC(C)NS(=O)(=O)c1ccc([C@H]2CNC(=O)C2)cc1 109384 BOKVTOABWZAGLB-LLVKDONJSA-N 282.365 0.977 0 40 CCAB COC(=O)[C@@]12CCC(=O)[C@@](C(=O)OC)(CCC1=O)C2 136281 XCLPHZFWUDYFQC-CHWSQXEVSA-N 268.265 0.421 0 40 CCAB COc1cc(/C=C2\NC(=S)NC2=O)ccc1O 100902383 KLXSKUUJNRMADB-DAXSKMNVSA-N 250.279 0.746 0 40 CCAB CCn1ncc(CNS(=O)(=O)c2cn(C)nc2C)c1C 2803716 COLNUKUEVXWMFW-UHFFFAOYSA-N 297.384 0.732 0 40 CCAB CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@H]2O1 4528585 FWCBATIDXGJRMF-OUDXYJABSA-N 274.269 0.469 0 40 CCAB O=C(Nc1ccccn1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 4705890 KPBSPXREIUMXDK-MKHNBGRSSA-N 260.249 0.674 0 40 CCAB O=C(NCCCN1CCCCCC1=O)c1ccc[nH]c1=O 45819086 HIRCMEZHVVFLLG-UHFFFAOYSA-N 291.351 0.897 0 40 CCAB CCN(CC)S(=O)(=O)NCC(=O)N1CCCCC1 32444747 ZZGWXXJTGIMWIM-UHFFFAOYSA-N 277.390 0.175 0 40 CCAB COC(=O)c1cc(S(N)(=O)=O)cnc1Cl 32628372 INZLQXFFGGMVRU-UHFFFAOYSA-N 250.663 0.169 0 40 CCAB in-vitro CCOC(=O)[C@@H]1CCCN(C(=O)n2cc[n+](C)c2)C1 32628703 FNRKYZYCIVQTRS-LLVKDONJSA-N 266.321 0.556 0 40 CCAB in-vitro CC(C)Sc1nnc(SCC(=O)NC2CC2)n1N 32945252 NANZWTQUPJJRNB-UHFFFAOYSA-N 287.414 0.863 0 40 CCAB Cc1ccc(C(=O)NCCN2CCCCCC2=O)c(=O)[nH]1 75119899 SRVIAUNRBUMMMC-UHFFFAOYSA-N 291.351 0.816 0 40 CCAB Cc1ccc(-c2nnn(CC(=O)N3CCC3)n2)cc1 23104610 QAEAPOJZADHRGM-UHFFFAOYSA-N 257.297 0.881 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 108527251 VFQSSQISXHZSIX-JJOYANBFSA-N 286.397 0.573 0 40 CCAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)N1CCOCC1 42629204 XLNCYHMGTBAAAI-KAMYIIQDSA-N 299.334 0.838 0 40 CCAB CCOC(=O)C(=O)N1CCN(Cc2ccccc2)CC1 20184846 XRLJKOXQECNWPC-UHFFFAOYSA-N 276.336 0.894 0 40 CCAB COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cn1 44893619 SMIVCAYOKHPRRR-UHFFFAOYSA-N 263.297 0.395 0 40 CCAB CNC(=O)[C@@H](C)Sc1nnnn1-c1ccccc1 12587597 BEGCAEOWFZQJPV-MRVPVSSYSA-N 263.326 0.889 0 40 CCAB O=C(CN1CCN(CC(=O)c2ccc[nH]2)CC1)NC1CC1 25318686 SHWKEOTVLQLJKV-UHFFFAOYSA-N 290.367 0.094 0 40 CCAB CCNC(=O)c1cc(S(=O)(=O)NCCO)ccc1C 408605007 MJSBYFDGFVSLNA-UHFFFAOYSA-N 286.353 0.015 0 40 CCAB COC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 58737477 UPNCKAMZYVYBBZ-UHFFFAOYSA-N 254.286 0.756 0 40 CCAB Cc1[nH]c2ccccc2c1C(=O)C(=O)NCC(=O)N(C)C 48263518 VSEUYYFRNYGARD-UHFFFAOYSA-N 287.319 0.863 0 40 CCAB COc1ccc(C)cc1NC(=O)CNC[C@@H](C)O 3440310 ZQKZIXNGGKFNAN-SNVBAGLBSA-N 252.314 0.913 0 40 CCAB COc1cc(OC)c(OC)cc1/C=C1/C(=O)N=C(N)N1C 13110688 HZXMZMDTBYMQOF-UITAMQMPSA-N 291.307 0.840 0 40 CCAB O=C1NC(=S)N/C1=C/c1cnc(N2CCOCC2)s1 4038400 VMCNYPWVHVRVIN-VMPITWQZSA-N 296.377 0.325 0 40 CCAB CN1CCN(C(=O)c2ccc(Cn3cccn3)o2)CC1 69369396 QTVKYTBBFPLBKP-UHFFFAOYSA-N 274.324 0.912 0 40 CCAB CC(C)CCN(C(=O)C[C@@H]1NC(=O)NC1=O)C1CC1 65551073 JLIDQDZMDGVUSO-JTQLQIEISA-N 267.329 0.622 0 40 CCAB Cc1cnn(C[C@@H](C)NCCN2C(=O)NC(C)(C)C2=O)c1 69778964 IVWGKDWVSVAVKS-LLVKDONJSA-N 293.371 0.500 0 40 CCAB O=C1CN(C(=O)COc2ccc3c(c2)CCC3)CCN1 15384948 ARXMFNLWZUMUHX-UHFFFAOYSA-N 274.320 0.513 0 40 CCAB NC[C@@H]1CCN(Cc2cnc(N3CCOCC3)nc2)C1 67673874 WCVUEIKGWNSKDN-LBPRGKRZSA-N 277.372 0.094 0 40 CCAB NC(=O)NC(=O)CSc1nnnn1C1CCCC1 9256083 ZUPJGYSQGHDJJJ-UHFFFAOYSA-N 270.318 0.075 0 40 CCAB CC[C@@](C)(NC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)O 94218839 YWHAIWOXLUDWMM-CQSZACIVSA-N 289.291 0.906 0 40 CCAB NC(=O)[C@H]1CCC[C@H]1NS(=O)(=O)c1cccs1 96428510 VHPYAWQDZMJNHU-JGVFFNPUSA-N 274.367 0.680 0 40 CCAB CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1ccc(F)cc1 96449222 ZQYIIQXFQHGFRQ-UHFFFAOYSA-N 278.287 0.831 0 40 CCAB CCN1CCN(C(=O)CCc2nc(C)no2)CC1 72277335 NNSWMLAECIUBJE-UHFFFAOYSA-N 252.318 0.475 0 40 CCAB COCCCNC(=O)Cn1nc2c(cc1=O)CCCCC2 72405722 VMDZBHBLQNOUPW-UHFFFAOYSA-N 293.367 0.665 0 40 CCAB O=C(OCc1nnnn1-c1ccccc1)c1cnns1 84572602 IKCNYWRBJWEELK-UHFFFAOYSA-N 288.292 0.871 0 40 CCAB CC(C)N(CCC(=O)O)C(=O)[C@H](C)S(=O)(=O)C(C)C 95424661 PHVULONWGRZEBH-JTQLQIEISA-N 293.385 0.910 0 40 CCAB CC(=O)N1CC[C@@H](Nc2cnn(C)c(=O)c2Cl)C1 95415089 JLHQGISHOMTYFE-MRVPVSSYSA-N 270.720 0.466 0 40 CCAB COCCCS(=O)(=O)NC[C@@](C)(O)c1cccs1 95461908 DMCADWNCLFUKCS-LLVKDONJSA-N 293.410 0.912 0 40 CCAB O=S(=O)(CCCF)NCc1cccc(CO)c1 95433010 ISUMLTHXSYVFFO-UHFFFAOYSA-N 261.318 0.958 0 40 CCAB Cc1cc(C)c(C(=O)Nc2c[nH]ccc2=O)c(=O)[nH]1 73305025 BHTSILDDJSEOAO-UHFFFAOYSA-N 259.265 0.932 0 40 CCAB CC[C@@H](CNC(=O)c1n[nH]c(=O)[nH]1)Oc1cccc(F)c1 79055611 WWPLFBLHEWAVKH-VIFPVBQESA-N 294.286 0.825 0 40 CCAB CC(C)CN[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 95960004 NTLNLMIHVPZLAZ-VXGBXAGGSA-N 260.403 0.493 0 40 CCAB CCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)CCOC 88787067 JADYPAHIBBRXIE-VIFPVBQESA-N 288.373 0.241 0 40 CCAB C[C@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@@H]2CN)C[C@@H](C)O1 89091676 RFGAOBSGOQOVEK-WRWGMCAJSA-N 291.417 0.057 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@H](c2cc(C)[nH]n2)C1 89272275 YEKWOORHEWVFAQ-NSHDSACASA-N 299.396 0.859 0 40 CCAB CNC(=O)c1nn(-c2ccccc2Cl)nc1CO 21783308 WUTGDXHESFKLFV-UHFFFAOYSA-N 266.688 0.773 0 40 CCAB COc1ccc([C@H]2CC(=O)N=C3NC=NN32)cc1OC 38200981 WYGROJMZRDTENS-SECBINFHSA-N 274.280 0.880 0 40 CCAB CNc1cncc([C@@H]2CCCN2S(C)(=O)=O)n1 72381698 SGQCXVHEVYUUEF-VIFPVBQESA-N 256.331 0.615 0 40 CCAB CCOCCCNC(=O)C(=O)NCc1cccc(OC)c1 38946134 VIJRSVOTFMUJDT-UHFFFAOYSA-N 294.351 0.854 0 40 CCAB CCOC(=O)[C@@H](N)C1(N2CCOCC2)CCCC1 72210556 ZNERDDAPNSAZHX-LLVKDONJSA-N 256.346 0.522 0 40 CCAB CCC[C@@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O 218753681 WIXKPWSSEMZIFO-GFCCVEGCSA-N 294.355 0.656 0 40 CCAB O=C1CCSC[C@H](C(=O)Nc2nccs2)N1 75171302 FYKCJSSRRCHBPK-ZCFIWIBFSA-N 257.340 0.703 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(CN)C(=O)O)cc1 217989027 QSMLVMYYADFLRJ-CMPLNLGQSA-N 269.322 0.571 0 40 CCAB CCOC(=O)/C=C1\C(=O)O[C@H]2[C@H]1O[C@H]1OC(C)(C)O[C@@H]12 33938203 YUHYWSBJVSCCJM-LOVVJMJMSA-N 284.264 0.278 0 40 CCAB C[C@@H](CNC(=O)c1cnccn1)N1C[C@@H](C)O[C@H](C)C1 32828413 QTAROHJKXNRUMR-QJPTWQEYSA-N 278.356 0.704 0 40 CCAB Cc1n[nH]c(S(=O)(=O)N2CCCC2)c1C(=O)O 70197624 DTVGYIKYQWMRIM-UHFFFAOYSA-N 259.287 0.201 0 40 CCAB Cc1nc(NC(=O)CNC(=O)C(C)(C)C)n(C)n1 186950001 JEUMEWUABBZSKF-UHFFFAOYSA-N 253.306 0.224 0 40 CCAB C[C@@H](OCc1ccccc1)C(=O)N1CCO[C@H](C(=O)O)C1 43701300 LOIBFQMJPNYNBN-YPMHNXCESA-N 293.319 0.904 0 40 CCAB CCO[C@@H]1C[C@H]1C(=O)N(C)C[C@@H](C)c1nnn[nH]1 195567995 VWFPXWCUYGXUSN-IWSPIJDZSA-N 253.306 0.187 0 40 CCAB O=C(c1n[nH]c2c1CN([C@@H]1CCOC1)CC2)N1CCCC1 96187391 LTGODAZARTUIQD-LLVKDONJSA-N 290.367 0.793 0 40 CCAB CCc1nnc2n1C[C@H](Nc1ccc3nnnn3n1)CC2 97199286 HTFFUTZFTUGODJ-MRVPVSSYSA-N 285.315 0.100 0 40 CCAB N[C@@H]1CCCN(c2cc(C3CC3)nc3ncnn23)C1 96515962 MCYBYSVATGVODQ-SNVBAGLBSA-N 258.329 0.929 0 40 CCAB CCN1CC2(CN(CC(C)C)C[C@@H]3C[C@@H](O)CN32)C1 514288501 BMYTVCQLFJUEKD-UONOGXRCSA-N 267.417 0.468 0 40 CCAB biogenic,in-vitro Cc1nn(C)c(C)c1C(=O)O[C@H](C)CN1CCOCC1 97372400 XZOKVZRQVHGBMB-SNVBAGLBSA-N 281.356 0.914 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1C[C@H]2CNC[C@@H]2C1 90322359 QZLNXYXXPZSJTG-NXEZZACHSA-N 270.329 0.666 0 40 CCAB COC(=O)c1ncn(C[C@@H](O)c2ccccc2)c1CO 98212725 UMZCQVUDSMENSW-GFCCVEGCSA-N 276.292 0.896 0 40 CCAB Cc1cc(C(=O)NC[C@@H](O)Cn2ccccc2=O)c(C)o1 96124362 USHDFMAACCOZRC-GFCCVEGCSA-N 290.319 0.849 0 40 CCAB N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCCC1 257339085 ZADFPNSQGYGYTG-MQYQWHSLSA-N 263.341 0.385 0 40 CCAB O=C(c1ncc[nH]1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 257336645 YPIYUGXERKHJLL-VXGBXAGGSA-N 291.282 0.813 0 40 CCAB Cc1cccnc1C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O 257221209 DNYUURRPSLJSNG-NQBHXWOUSA-N 264.325 0.736 0 40 CCAB C[C@@]1(C(=O)O)CCCN1Cc1nnc2n1CCOC2 652480891 VFEOIBALFGBCIF-LBPRGKRZSA-N 266.301 0.247 0 40 CCAB CCS(=O)(=O)C[C@H](C)NC(=O)NCc1ccco1 75611586 FXLXYILXHXKKMA-VIFPVBQESA-N 274.342 0.902 0 40 CCAB COc1cccc(S(=O)(=O)N2CC(n3nccn3)C2)c1 888107108 MRSTYBUNBSMNCD-UHFFFAOYSA-N 294.336 0.532 0 40 CCAB OCC[C@H]1CN2CCC[C@@H]2CN1CC1(O)CCOCC1 1615191253 NNJPYDORFODEMB-KGLIPLIRSA-N 284.400 0.059 0 40 CCAB CN([C@H]1CCN(c2ncncc2F)C1)S(C)(=O)=O 1888843681 SAGXRVSLGURRPA-QMMMGPOBSA-N 274.321 0.086 0 40 CCAB COCCc1nnc(NC(=O)Cn2cc(C)cn2)s1 19239963 WYFKFWBBPLNYBU-UHFFFAOYSA-N 281.341 0.871 0 40 CCAB Cc1ccc(OC[C@H](O)CN2CCNCC2)cc1 19668694 XVLAXWBXNMSNFV-CYBMUJFWSA-N 250.342 0.640 0 40 CCAB CC(=O)NCC[C@H]1CCCN1Cc1cnn(C)c1 205676566 WYKBGDNMQQAMBE-CYBMUJFWSA-N 250.346 0.911 0 40 CCAB CCOC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C 34212771 WJMVAMUASKTIQZ-BDAKNGLRSA-N 259.302 0.920 0 40 CCAB CCN(CC(=O)NC)S(=O)(=O)c1ccc(C(C)=O)cc1 30436283 TZAZOXBNQIEJNH-UHFFFAOYSA-N 298.364 0.646 0 40 CCAB O=C(NCC(=O)N1CCC2(CC1)OCCO2)c1ccco1 31180682 AVBXUGCUDQEKSU-UHFFFAOYSA-N 294.307 0.375 0 40 CCAB CC(C)C(=O)N1CCC(NS(=O)(=O)N(C)C)CC1 32808862 SRGRDRNHIFRJJH-UHFFFAOYSA-N 277.390 0.029 0 40 CCAB CN1CC[C@H](C(=O)N(C)c2cccnc2N(C)C)CC1=O 79724633 BCWOPZJNLUHLBI-NSHDSACASA-N 290.367 0.979 0 40 CCAB COc1ccc(C(=O)N2CCN(CCO)CC2)cc1 20158853 IOMLBUXMWDKLDE-UHFFFAOYSA-N 264.325 0.445 0 40 CCAB CCCC(C)(C)NC(=O)c1cn(CC(=O)N(C)C)nn1 50496499 PNPROONTGVFOKR-UHFFFAOYSA-N 281.360 0.675 0 40 CCAB O=S(=O)(NCCc1cccc(F)c1)N1CCOCC1 40488241 GGDOAVUTZNZTHY-UHFFFAOYSA-N 288.344 0.535 0 40 CCAB CN(C(=O)c1ccccn1)[C@@H]1CCS(=O)(=O)C1 40467411 KWTWFKRBWUIPCI-SECBINFHSA-N 254.311 0.341 0 40 CCAB O=S(=O)(NCc1cccc(F)c1)N1CCOCC1 40511386 OAFCKBADHLJHOE-UHFFFAOYSA-N 274.317 0.492 0 40 CCAB CSc1nc(N)c2ncn([C@H]3C=C[C@H](O)CO3)c2n1 4775799 CFOVCFKYMLEJOM-NKWVEPMBSA-N 279.325 0.576 0 40 CCAB CCc1nc2nn3c(=O)c(C(C)(C)C)n[nH]c3c2c(=O)[nH]1 101218602 CXSHTJBHFHCLOI-UHFFFAOYSA-N 288.311 0.514 0 40 CCAB Cc1cc(CS(=O)(=O)CC(=O)NCC2CC2)no1 46154872 KZDFKONELORFRE-UHFFFAOYSA-N 272.326 0.424 0 40 CCAB CC(C)OCC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69921796 WYUIMPVVJBQWBX-CYBMUJFWSA-N 286.416 0.963 0 40 CCAB CNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 8560255 ABHNOBFJPBVGSF-UHFFFAOYSA-N 298.364 0.839 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)C2CC=CC2)[C@@H]2CCO[C@H]12 108524662 DDOBRHSTSYAARV-QJPTWQEYSA-N 264.325 0.315 0 40 CCAB CCCS(=O)(=O)N1CCN(CCCCO)CC1 41379242 PCPFVAJADFHTCF-UHFFFAOYSA-N 264.391 0.116 0 40 CCAB CC(C)(NC(=O)COc1ccc(C=O)cc1)C(=O)O 33518892 MXTFUGSEGCSOLG-UHFFFAOYSA-N 265.265 0.857 0 40 CCAB CNC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1 75325236 LMSZODVZSQKSKO-UHFFFAOYSA-N 293.308 0.199 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100134158 XDGFRUCYWYGAAJ-YFKTTZPYSA-N 276.292 0.576 0 40 CCAB in-vitro C[C@H](NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O 37465358 WVEMWMVHVUABTE-VIFPVBQESA-N 284.337 0.352 0 40 CCAB Cc1cnn(CC(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1 76052542 KSJDPOCEGVEUJY-KGLIPLIRSA-N 292.383 0.371 0 40 CCAB C[C@H](C(=O)NCCS(N)(=O)=O)c1cccc(Cl)c1 76083066 HXIFPBCSYZGVFT-QMMMGPOBSA-N 290.772 0.848 0 40 CCAB CCOC(=O)C(F)(F)[C@@H](O)[C@@H]1COC(C)(C)O1 34067865 OUFRYOWGFSOSEY-BQBZGAKWSA-N 254.229 0.697 0 40 CCAB in-vitro O=C(N[C@]1(C(=O)O)CCSC1)c1cccnc1 43503233 NEMYWHNLYJPVQB-LLVKDONJSA-N 252.295 0.772 0 40 CCAB COc1cccc(CC(=O)NCC(=O)N2CCCC2)c1 36396349 ZDMADSPPCKLVGR-UHFFFAOYSA-N 276.336 0.976 0 40 CCAB CCNC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C 3440901 ZMGLVGAYVZCGRK-UHFFFAOYSA-N 282.296 0.711 0 40 CCAB CC(C)c1nnc2n1CCN(Cc1nnnn1C1CC1)C2 70021171 AGCZRQKXHKRZFW-UHFFFAOYSA-N 288.359 0.739 0 40 CCAB O=C(O)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 4207100 DFMRRKMOBGGDLK-SECBINFHSA-N 280.305 0.685 0 40 CCAB O=C1C[C@H]2CS(=O)(=O)C[C@H]2N1C1CCCCC1 6361357 SSMBOYUBKSVYSU-GXSJLCMTSA-N 257.355 0.965 0 40 CCAB CC[C@@H](C)N(CCOC)Cc1nc2c(cnn2C)c(=O)[nH]1 65415530 LXVPUBHTAQJJJI-SNVBAGLBSA-N 293.371 0.904 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)Cn2[nH]c(=O)ccc2=O)C1 65473154 HOWGLANTDHWYPL-UWVGGRQHSA-N 265.313 0.041 0 40 CCAB Cc1cnc(N2C[C@H](O)[C@@H](OC(C)C)C2)nc1N(C)C 65528683 FQGWCLAFWYRAOY-RYUDHWBXSA-N 280.372 0.826 0 40 CCAB C[C@H]1CN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CCO1 14161151 LWJLPOWFBBUKKI-JTQLQIEISA-N 287.319 0.713 0 40 CCAB COC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1C(=O)OC 4525407 QEMDNGOZZKFXRH-RKDXNWHRSA-N 258.270 0.777 0 40 CCAB NC(=O)c1c(NC(=O)NCCO)sc2c1CCCC2 6670171 IUOJXNWLSRWBKS-UHFFFAOYSA-N 283.353 0.840 0 40 CCAB CC(C)NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C 6883990 UFTHSCQJHIONTH-UHFFFAOYSA-N 268.338 0.892 0 40 CCAB COCCN1CCN(CCCS(C)(=O)=O)C[C@@H]1C 69818817 NSRMEQINVCYESO-LBPRGKRZSA-N 278.418 0.074 0 40 CCAB COC(=O)CNC(=O)CCN1CCO[C@H]2CCCC[C@@H]21 69899025 LUHLDCGYGQPPIW-RYUDHWBXSA-N 284.356 0.309 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@@H](O)c2ccccc2)no1 9304630 SEEHKKYPHVWCNE-LLVKDONJSA-N 289.291 0.771 0 40 CCAB CS(=O)(=O)Nc1nc(CC(=O)N2CCCC2)cs1 9421777 HHAWCOQXNIQMKK-UHFFFAOYSA-N 289.382 0.680 0 40 CCAB CN1CCN(c2ccc(NS(C)(=O)=O)cc2)CC1 68136491 IFKGQKMONJNULL-UHFFFAOYSA-N 269.370 0.810 0 40 CCAB CNC(=O)Cn1cc(N[C@@H]2CS[C@H](C)C2)cn1 94472932 QKICFQYVCKXSQJ-BDAKNGLRSA-N 254.359 0.935 0 40 CCAB COCCS(=O)(=O)N[C@H](C)CN1C[C@@H](C)C[C@H](C)C1 95414110 YQHZOOOMAKKVJJ-RWMBFGLXSA-N 292.445 0.919 0 40 CCAB CCOC(=O)CCN(C(=O)[C@H]1COCCO1)C1CC1 84793431 SFZHSYHOJBFPIS-LLVKDONJSA-N 271.313 0.346 0 40 CCAB Cc1cc(=O)n([C@@H](C)C(=O)NCC(F)(F)F)o1 95984770 BBQWBQZSUVJBIE-LURJTMIESA-N 252.192 0.989 0 40 CCAB O=C(c1cnccn1)N1CCN(C(=O)c2ccco2)CC1 27159122 SLRNDIVIZVKISY-UHFFFAOYSA-N 286.291 0.668 0 40 CCAB CC(C)n1cc(S(N)(=O)=O)c(Br)n1 408717559 HTOKGEBLGQFQNA-UHFFFAOYSA-N 268.136 0.874 0 40 CCAB O=C(CN1C(=O)CCC1=O)N[C@@H]1CCc2ccccc21 32786767 MUQKNTLKOJXHME-GFCCVEGCSA-N 272.304 0.939 0 40 CCAB CN1C(=O)NC2(CCN(C(=O)c3cncs3)CC2)C1=O 72351066 ZKAYXAFHLAZMGJ-UHFFFAOYSA-N 294.336 0.300 0 40 CCAB CN1CCN(CCNC(=O)c2cccc(F)c2)CC1 73119761 URDZIDKALHSTMI-UHFFFAOYSA-N 265.332 0.803 0 40 CCAB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 218368042 ADRHKYLAWQYATO-STQMWFEESA-N 282.409 0.663 0 40 CCAB COc1cccc(C(=O)N[C@H]2CNC(=O)C2)c1OC 75158257 OKFRESFBIXYYJS-MRVPVSSYSA-N 264.281 0.322 0 40 CCAB CC(C)CN1CC[C@@H](C(=O)N2CCNC(=O)[C@H]2C)C1 89919855 QRRHDYBAQNQLGN-VXGBXAGGSA-N 267.373 0.311 0 40 CCAB O=C(c1ccc(O)nn1)N(C[C@H]1CCOC1)C1CC1 44941017 IKEHSFNEFGZGDE-SECBINFHSA-N 263.297 0.823 0 40 CCAB C[C@@]1(F)CNCCN(S(=O)(=O)CCC2CC2)C1 335170655 PCVHAORTBCCZNL-LLVKDONJSA-N 264.366 0.750 0 40 CCAB COCC[C@H]1CCCCN(C(=O)[C@H](C)NC(N)=O)C1 331892057 PQFSLEGVHVVVGY-WDEREUQCSA-N 271.361 0.708 0 40 CCAB O=C1N[C@@](O)(C(F)(F)F)C[C@](O)(C(F)(F)F)N1 95917878 ADRWILLWLBACGF-IMJSIDKUSA-N 268.113 0.191 0 40 CCAB COCCCCS(=O)(=O)C(C)(C)C(=O)OC 96006835 OHFROMDOWBGZEK-UHFFFAOYSA-N 252.332 0.779 0 40 CCAB Fc1cnc(N[C@@H]2CO[C@]3(CCCNC3)C2)nc1 96223711 DFEUIRFJYZACNH-CMPLNLGQSA-N 252.293 0.939 0 40 CCAB CC[C@H](C)[C@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 98063883 ZOCARLICXBYTSQ-WDSKDSINSA-N 264.289 0.846 0 40 CCAB c1coc(CN2CCCn3nnc(Cn4cnnc4)c3C2)c1 96259557 QZMWOLUQFLZFHY-UHFFFAOYSA-N 299.338 0.917 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)c2ccnn2C)[C@H]1O 257263716 LRDHMDGQXZDQDL-YUSALJHKSA-N 267.329 0.468 0 40 CCAB Cc1nc(CCC(=O)O)cc([C@@H]2CCCN2C(=O)CN)n1 257214956 COCAAZXGFRNEOR-LBPRGKRZSA-N 292.339 0.424 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)C2CCCCC2)CCN1 257289200 PXMUFOULTDMGBQ-NSHDSACASA-N 253.346 0.113 0 40 CCAB O=C(c1cc[nH]n1)N1CCOC[C@@H]1CCc1cnccn1 257269709 MRBAHFPPXVLBIU-LBPRGKRZSA-N 287.323 0.674 0 40 CCAB CO[C@]1(CNC(=O)C(=O)NCc2ccco2)CCSC1 96364640 MINXSYUOGXVPLO-ZDUSSCGKSA-N 298.364 0.534 0 40 CCAB CCOC[C@@H]1Cc2c(ncn2C)CN1S(C)(=O)=O 585094968 XPCWGZFQBLOMSA-VIFPVBQESA-N 273.358 0.143 0 40 CCAB Cc1nnc(NC(=O)[C@H]2CSCCC(=O)N2)s1 75171314 UOXVCAOIPDQJEO-ZCFIWIBFSA-N 272.355 0.407 0 40 CCAB COC[C@H]1CN(c2nc3ccccc3c(=O)[nH]2)CCO1 78342974 JEYSZPXPXLXIFG-SNVBAGLBSA-N 275.308 0.775 0 40 CCAB C[C@H](CN(C(=O)c1cnn(C)c1)C1CC1)C(=O)O 97231880 PLXNJGJKGOPFCI-MRVPVSSYSA-N 251.286 0.745 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=S)N1CCNC(=O)C1 12820344 NJECNMWYQKTSKP-NXEZZACHSA-N 255.387 0.871 0 40 CCAB CCn1ccc(C(=O)N2CC[C@H](C(=O)N(C)C)C2)n1 19747881 YARCJVNMKZAGMT-JTQLQIEISA-N 264.329 0.453 0 40 CCAB Cn1nccc1/C=C/C(=O)N1CCC[C@H](C(=O)O)C1 37436012 MSDRBPJYDNKIFB-YEZKRMTDSA-N 263.297 0.757 0 40 CCAB CCN1CCC[C@@H]1CNC[C@H](O)COC[C@@H]1CCCO1 22877213 YRDKALRBQVJZKD-ILXRZTDVSA-N 286.416 0.617 0 40 CCAB Cn1nnc2c(=O)n(CC(=O)OCc3ccccc3)cnc21 13531277 LNASCZBNEOIQBZ-UHFFFAOYSA-N 299.290 0.268 0 40 CCAB C[C@@H](C(=O)Nc1ccon1)n1nc2c(cc1=O)CCC2 575620742 SUDMYTPUDPTGPD-QMMMGPOBSA-N 274.280 0.920 0 40 CCAB O=C(Cc1ccc(F)cc1)NC[C@@]1(OCCO)CCOC1 617717673 KVWRHGKMHMJALM-HNNXBMFYSA-N 297.326 0.652 0 40 CCAB COc1ccc(C[C@@H](N)C(=O)N2CCOCC2)cc1 2044985 SSJDLHXMKXBTLO-CYBMUJFWSA-N 264.325 0.424 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)Nc2cccnc2)CC1 40474167 KDCRPBDOAJMJNB-UHFFFAOYSA-N 284.341 0.191 0 40 CCAB O=C1NCCCC[C@@H]1Sc1n[nH]c(=O)n1C1CC1 11118766 DJQXCZZWIJWMJP-QMMMGPOBSA-N 268.342 0.667 0 40 CCAB C[C@@H](NC(=O)Cn1cnnn1)c1cc(F)ccc1F 40498926 JSXXIAWQFKMIJK-SSDOTTSWSA-N 267.239 0.829 0 40 CCAB CCOC(=O)C1(C(=O)OCC)CC=CN1C(C)=O 3846725 AQQZXBUUYGGDBM-UHFFFAOYSA-N 255.270 0.617 0 40 CCAB CCc1nnc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)s1 4124266 JIMSLFNYBGDRMJ-BUVSBJAHSA-N 295.320 0.693 0 40 CCAB O=C(N[C@@H]1CCOc2ccccc21)[C@@H]1C[C@H](O)CN1 37032510 BSDHOOLTQBRIQV-WCQGTBRESA-N 262.309 0.349 0 40 CCAB CC[C@@H](C)N(CC(=O)O)S(=O)(=O)c1cccnc1 37591539 LFEXKHCIMIAMML-SECBINFHSA-N 272.326 0.955 0 40 CCAB Cn1nc(C(=O)Nc2cccnc2-n2cccn2)ccc1=O 23177297 BAWWKYIQVHWZQZ-UHFFFAOYSA-N 296.290 0.613 0 40 CCAB COc1ccccc1CCC(=O)N[C@H]1CCC(=O)NC1=O 89754729 WRUJMEOIGWYOIW-NSHDSACASA-N 290.319 0.549 0 40 CCAB Cc1csc(CCCNC(=O)[C@H]2CNC(=O)N2)n1 89705491 RCSMKGVJHMOEBU-MRVPVSSYSA-N 268.342 0.182 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CC[C@@H](C(=O)O)C1 62119759 FWQAPZJHZVMWRU-MRVPVSSYSA-N 273.314 0.122 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)N[C@@H]2CCCNC2=O)c1C 58225262 JFNPVBXRVGAVTJ-SECBINFHSA-N 293.323 0.427 0 40 CCAB CO[C@@H](C(=O)NC[C@@H]1CN(C)CCO1)c1ccccc1 58307823 KWJJGWWKLCUKSH-ZIAGYGMSSA-N 278.352 0.821 0 40 CCAB O=C(O)C[C@H](C(=O)Nc1ccccc1)N1CCOCC1 2214364 SCEGPUORGOKMAV-GFCCVEGCSA-N 278.308 0.801 0 40 CCAB Cn1cc(-c2nc(C(=O)Nc3ncn[nH]3)cs2)cn1 48345792 MBFILXMTKNSLPX-UHFFFAOYSA-N 275.297 0.914 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCn3c(C)nnc3C2)no1 69485573 LOXMSGNQZQPHNU-VIFPVBQESA-N 290.327 0.726 0 40 CCAB CCN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1cnn(C)c1 70272735 BSGFYDZTLSLFCP-ONGXEEELSA-N 251.286 0.804 0 40 CCAB in-vitro CN(C)C(=O)CNS(=O)(=O)c1ccccc1F 8516455 PVDFLNSSIAKARC-UHFFFAOYSA-N 260.290 0.192 0 40 CCAB O=C(c1cncs1)N1CCN(c2ncccn2)CC1 82316032 IRNNLNQFVYJUJG-UHFFFAOYSA-N 275.337 0.896 0 40 CCAB CC(C)/C=C/C(=O)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1 14971994 JJVQEOATTXWIIB-LRPXVYOUSA-N 296.411 0.617 0 40 CCAB O=c1[nH]c(O)nc2nc(NCc3ccccc3)nnc12 6909283 SYMDVQQVTUERNU-UHFFFAOYSA-N 270.252 0.426 0 40 CCAB O=C1NC2(CCC2)C(=O)N1Cc1noc(C2CC2)n1 67099488 UDTOCNZVZTYMQP-UHFFFAOYSA-N 262.269 0.922 0 40 CCAB CCc1noc(C)c1C(=O)O[C@@H](C)C(=O)N1CCNC1=O 7931103 UHYSSQUOJCBMKJ-QMMMGPOBSA-N 295.295 0.643 0 40 CCAB Cn1c(=O)c2[nH]c(NCCc3ccccc3)nc2n(C)c1=O 18265678 RVEKFBOSWYTGIR-UHFFFAOYSA-N 299.334 0.615 0 40 CCAB Cn1ncc(NC(=O)Cn2ccc3cccnc32)n1 19146654 LOSJFOKBPHCEHE-UHFFFAOYSA-N 256.269 0.804 0 40 CCAB COCCNC(=O)Cn1ncc2ccccc2c1=O 8982646 ZBAGMYPBSJEHFT-UHFFFAOYSA-N 261.281 0.159 0 40 CCAB O=C1N[C@@H](c2c[nH]nc2-c2cccs2)N2CCOC[C@H]12 93885118 WLBZEZIVVUEKHD-BXKDBHETSA-N 290.348 0.967 0 40 CCAB CN(C)CCn1nnnc1S[C@@H]1CCCC[C@H]1O 93903850 NBSULBCVOPYHAA-NXEZZACHSA-N 271.390 0.630 0 40 CCAB CCOC(=O)CN1CCCN(CC(=O)OCC)CC1 71874759 FHJUFTLDJVQSQV-UHFFFAOYSA-N 272.345 0.120 0 40 CCAB CSC[C@H]1CCN(CCCN2C(=O)CNC2=O)C1 72292495 DXRYHBWSMHAFGW-JTQLQIEISA-N 271.386 0.613 0 40 CCAB CONC(=O)c1coc(NC(=O)c2ccco2)n1 62023056 QZMLMXAVVQIVLT-UHFFFAOYSA-N 251.198 0.811 0 40 CCAB CN(C)S(=O)(=O)N(C)[C@H](CCO)c1ccccc1 89319484 XFROGFOMOYWMAB-GFCCVEGCSA-N 272.370 0.848 0 40 CCAB Cc1ccccc1[C@H]1C[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1 75093066 KQXOUOVVRZAVEC-MNOVXSKESA-N 272.308 0.826 0 40 CCAB COC[C@H](C)N1CCN(C(=O)[C@H](C)CC(=O)OC)CC1 79101789 XTHQDUIIHRPCBJ-NEPJUHHUSA-N 286.372 0.365 0 40 CCAB COC(=O)c1ccccc1OCC(=O)N1CCN(C)CC1 61997474 LMEYIHMIIPZWSJ-UHFFFAOYSA-N 292.335 0.626 0 40 CCAB CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 74941242 GIUAKIAAHXJHIS-SECBINFHSA-N 272.301 0.539 0 40 CCAB COC(=O)c1ccc(N2CCN(C=O)CC2)nc1C 72224716 XZOGWPBBPKFKHG-UHFFFAOYSA-N 263.297 0.455 0 40 CCAB CNc1cc([C@H]2CN(CC(=O)N(C)C)CCO2)nc(C)n1 72387742 BTFNIUWCKSQKBD-GFCCVEGCSA-N 293.371 0.288 0 40 CCAB NNc1ncnc2c1cnn2-c1ccc2c(c1)OCCO2 85398063 YRGVLINARIMIDZ-UHFFFAOYSA-N 284.279 0.872 0 40 CCAB COc1cccc(-c2n[nH]c(=S)n(N)c2=O)c1 145176279 VCVRFUJFFQPYFV-UHFFFAOYSA-N 250.283 0.690 0 40 CCAB CS(=O)(=O)N[C@H]1CCO[C@]2(CCN(C3CCC3)C2)C1 96107887 HGZDAZRNBIXILG-WCQYABFASA-N 288.413 0.712 0 40 CCAB Cn1cc(N2CC[C@]3(CCN(c4ncccn4)C3)C2=O)cn1 96050533 GWPOHVHULANFEW-HNNXBMFYSA-N 298.350 0.844 0 40 CCAB O=C1N[C@@H](c2ccccc2)C12CCN(CCO)CC2 96244733 QUQAKLXMRZDCHE-ZDUSSCGKSA-N 260.337 0.932 0 40 CCAB NC[C@H]1COCCN1C(=O)OCc1ccccc1 95751216 PHVGNIVBGOBZCV-LBPRGKRZSA-N 250.298 0.983 0 40 CCAB COC(=O)c1ccc(C(=O)O)c(-n2nnnc2S)c1 257173211 GTPFBTMEFQHMPJ-UHFFFAOYSA-N 280.265 0.436 0 40 CCAB CNc1cc(CC[C@@H]2CN(S(C)(=O)=O)CCO2)ccn1 257276988 NVZUDRFAVJRGCY-GFCCVEGCSA-N 299.396 0.716 0 40 CCAB O=C1C[C@@H](Cn2c(=O)oc3ccc(F)cc32)CN1 902365869 HNMJPZBILPGEGH-SSDOTTSWSA-N 250.229 0.870 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1c[nH]nc1C 585287897 GVNVVLSJLITGLN-UTUOFQBUSA-N 283.328 0.219 0 40 CCAB Cc1snnc1C(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1 585108250 DTHLZGWDAGIUIZ-MFKMUULPSA-N 296.396 0.497 0 40 CCAB CN(CCOc1ccccc1F)C(=O)[C@H]1COCCN1 88370487 IGAOALDHIFFREI-GFCCVEGCSA-N 282.315 0.651 0 40 CCAB COCCCNC(=O)N1CCN(CC(C)(C)O)CC1 89761699 RANOISAHDGAIHD-UHFFFAOYSA-N 273.377 0.121 0 40 CCAB N[C@H](CSCCCCSC[C@H](N)C(=O)O)C(=O)O 139769001 SSJLDPRNDPUJAU-OCAPTIKFSA-N 296.414 0.057 0 40 CCAB O=C(CCCO)NCC[S@](=O)c1ccccc1 5179575 HERNDZZWZYWDSO-QGZVFWFLSA-N 255.339 0.683 0 40 CCAB CC1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1 5843305 SQKQOTLWSAGPAN-USZNOCQGSA-N 265.309 0.899 0 40 CCAB COCC(=O)N1CC[C@H](Oc2nccnc2OC)C1 225806780 QBEPZIAXVMEIAB-VIFPVBQESA-N 267.285 0.111 0 40 CCAB CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1conc1C 643586188 GCBJNXKVZDKXDI-RTXFEEFZSA-N 298.339 0.203 0 40 CCAB CN1CC[C@@H](N2CCC[C@H](COc3ncccn3)C2)C1=O 1848766355 PRTSTGMHKQWTLC-QWHCGFSZSA-N 290.367 0.798 0 40 CCAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccs1)CC(=O)N2 4776710 ROMJDSXQAJABSR-ZETCQYMHSA-N 291.332 0.620 0 40 CCAB CC(C)NC(=O)[C@H](C)N1CCN(C[C@@H]2CCCOC2)CC1 2086865397 TZXZEJLOQZZBDG-GJZGRUSLSA-N 297.443 0.944 0 40 CCAB O=C(O)CCCCCCCC(=O)OC[C@H](O)CO 35465469 BQRISQXLSXCXSC-SNVBAGLBSA-N 262.302 0.698 0 40 CCAB biogenic,in-vitro CCOC(=O)c1sc2ncn(N)c(=N)c2c1C 20100193 ZYEZRJIUNKYAFB-UHFFFAOYSA-N 252.299 0.776 0 40 CCAB O=C(O)c1ccc(/C=c2/sc3n(c2=O)CCN=3)cc1 126295 KABYJTOTRSDYPC-JXMROGBWSA-N 274.301 0.070 0 40 CCAB C[C@H]1CN(C(=O)Cn2nc3ccccn3c2=O)C[C@@H](C)O1 40493814 LPQHDLFNURNSHO-PHIMTYICSA-N 290.323 0.132 0 40 CCAB O=C(c1cn(CC2CCC2)nn1)N1CCOCC1 1848455776 BGHSMCNZKLXYOR-UHFFFAOYSA-N 250.302 0.551 0 40 CCAB CC(C)(C)C(=O)OCn1cnc2nc[n+]([O-])c(N)c21 1635749 DWEMRICIBXGBRL-UHFFFAOYSA-N 265.273 0.194 0 40 CCAB CCNC(=O)COC(=O)c1sccc1-n1cnnn1 46274966 OZSSEDKUTVKEAP-UHFFFAOYSA-N 281.297 0.017 0 40 CCAB O=C(O)[C@@H]1O[C@@H](C(=O)O)[C@H]2[C@@H]1C(F)(F)C2(F)F 57836507 ZBYYITGKQLENSW-GJPGBQJBSA-N 258.123 0.440 0 40 CCAB CC[C@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCCC1 42498810 TUBSORAUYPJTNH-LLVKDONJSA-N 280.372 0.585 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCNC[C@H]2C)cc1 54371484 VCYAKHDPTXHQAO-SNVBAGLBSA-N 297.380 0.029 0 40 CCAB Cn1nc([C@H]2CN(c3cnccn3)CCO2)cc1O 100684934 KSNKFKYIPNBDKE-SNVBAGLBSA-N 261.285 0.494 0 40 CCAB CC[C@@H](C)[C@@H](NC(N)=O)C(=O)N1CCCC[C@@H]1C(=O)OC 106098623 FDBUWJKECMDIBR-GMTAPVOTSA-N 299.371 0.624 0 40 CCAB CC(C)[C@H](CNc1ccc2nnnn2n1)N1CCOCC1 26029262 DNBPKPCLZMHIDX-NSHDSACASA-N 291.359 0.288 0 40 CCAB CS(=O)(=O)NCCC(=O)Nc1ccc(F)cc1 57231015 DAKMVHYMOYBOAH-UHFFFAOYSA-N 260.290 0.704 0 40 CCAB CN(C(=O)Cn1ccc(=O)[nH]c1=O)C1CCCCC1 57929659 XDCLTAJSDXZFFJ-UHFFFAOYSA-N 265.313 0.328 0 40 CCAB CCCCNC(=O)NCc1ccc(S(N)(=O)=O)cc1 10077686 FJIWHOLBBINNHW-UHFFFAOYSA-N 285.369 0.933 0 40 CCAB O=C1COc2ccc(C(=O)CNC(=O)NC3CC3)cc2N1 58175654 GKXRLGWGTZPSPG-UHFFFAOYSA-N 289.291 0.662 0 40 CCAB CCNC(=O)CNC(=O)[C@@H](C)OCc1ccccc1 36392738 CCLQEDYEDSXPKG-LLVKDONJSA-N 264.325 0.844 0 40 CCAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)nc1 58620610 XJXZZJUQLUKBRH-UHFFFAOYSA-N 277.324 0.927 0 40 CCAB CC(C)[C@@H](C)NC(=O)CSc1nc(N)cc(N)n1 3605669 NCUGMSAFJYTQAU-SSDOTTSWSA-N 269.374 0.894 0 40 CCAB Cc1ccnc(NC(=O)CN(C)[C@@H](C)C(=O)N(C)C)c1 69595692 QFDSLRLMDQEDFK-NSHDSACASA-N 278.356 0.737 0 40 CCAB COC(=O)CN/C=C1/C(O)=NN=C1C(F)(F)F 4024835 VQHLODFNFXRDOS-DUXPYHPUSA-N 251.164 0.521 0 40 CCAB C/C=C/C=C/C(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 69631411 VQYPGPDAVJIKKH-PBQRHLDESA-N 298.408 0.496 0 40 CCAB O=C(NCCCO)[C@H]1CCCN(c2ncccn2)C1 13656111 TUQRMRREUPVXAN-NSHDSACASA-N 264.329 0.192 0 40 CCAB CC[C@H]1CN(Cc2noc(C)n2)CCN1CCOC 69739235 NUAVSCOJUHICNC-LBPRGKRZSA-N 268.361 0.921 0 40 CCAB COC[C@H](C)NC(=O)COc1ccccc1C(N)=O 4341257 QUGNHWDGWYUXMJ-VIFPVBQESA-N 266.297 0.315 0 40 CCAB COc1cc2c(cc1OC)CN1C(=O)[C@H](C)NC(=O)[C@@H]1C2 68605803 DJMICGGOFRPXBB-KWQFWETISA-N 290.319 0.475 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)N1CCC(CC(N)=O)CC1 65452673 ZACPWXYJTNHGIV-NSHDSACASA-N 293.371 0.569 0 40 CCAB CCCn1nnnc1COc1ccccc1C(N)=O 7152767 KENCJRDKKFSCJP-UHFFFAOYSA-N 261.285 0.761 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1cccs1 8920985 OZAKDLPVGXBGRI-UHFFFAOYSA-N 255.295 0.764 0 40 CCAB CCC12CN3CC(CC)(CN(C1)C3(C)C(=O)O)C2=O 19331151 IKLMWVRVJNZFEJ-UHFFFAOYSA-N 266.341 0.794 0 40 CCAB CCCCNC(=O)N1CCN(C(=O)CN2CCCC2)CC1 71799378 WENVXLFJIVHVQU-UHFFFAOYSA-N 296.415 0.736 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1 76045225 ZDSOWWVXXRXDHS-NSHDSACASA-N 290.327 0.369 0 40 CCAB Cc1nn(C)cc1C(=O)N1CCC[C@@H](n2cncn2)C1 72282063 MWQVLYXWWFJJMJ-LLVKDONJSA-N 274.328 0.797 0 40 CCAB CC(C)NC(=O)c1nnn2c1[nH]c(=O)c1ccccc12 20725523 QUIRHLRMDSNXRS-UHFFFAOYSA-N 271.280 0.709 0 40 CCAB O=C([C@H]1CCCN1C[C@H](O)C(F)(F)F)N1CCOCC1 97377665 WEJWTJNJOPJVIF-ZJUUUORDSA-N 296.289 0.233 0 40 CCAB COC(=O)C[C@H]1CSCCN1C(=O)[C@H]1CCCO1 78869190 KYAIUZADRKZWDX-VHSXEESVSA-N 273.354 0.673 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1CC1CCCC1 95350419 DEAIXRWKWYESQC-NSHDSACASA-N 254.330 0.540 0 40 CCAB COCCOc1ccccc1CNC(=O)[C@@H]1CNC(=O)N1 89420219 OIZIEGASWXPADE-NSHDSACASA-N 293.323 0.009 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccco1 23141927 XKVAUKIJDNIVBK-UHFFFAOYSA-N 277.280 0.214 0 40 CCAB Cn1ccnc1CNC(=O)[C@H]1CCN(c2ncccn2)C1 72352824 SMMLZUSQWHQZKA-NSHDSACASA-N 286.339 0.353 0 40 CCAB CC(=O)CCCCOc1nc(=O)n(C)c2ncn(C)c12 65740295 AVWIQTQAJMTMIH-UHFFFAOYSA-N 278.312 0.805 0 40 CCAB in-vitro O=C1CO[C@@]2(CNCCOC2)CN1c1cccc(F)c1 306127258 FTKTVZFCPUVMPR-AWEZNQCLSA-N 280.299 0.548 0 40 CCAB Cc1nnc(Sc2ccc(C(=O)O)cc2N)n1N 70462373 RJDGQKVBIQLGFC-UHFFFAOYSA-N 265.298 0.732 0 40 CCAB CS(=O)(=O)N1CC(C(=O)NCCCc2ccccc2)C1 70817328 DERVZKBUDFBCIW-UHFFFAOYSA-N 296.392 0.627 0 40 CCAB C[C@H](N[C@H](C)[C@@H]1CCCO1)C(=O)NC[C@@H]1CCCO1 183216145 WREPBUMOGXSXML-VOAKCMCISA-N 270.373 0.827 0 40 CCAB O=S(=O)(c1cccnc1)N1CCC2(CC1)OCCCO2 75156652 AENNJPWPERHVGK-UHFFFAOYSA-N 298.364 0.999 0 40 CCAB Cn1ncnc1CCNC(=O)CNc1ccccc1 195543707 FQWVDTTVPYPONX-UHFFFAOYSA-N 259.313 0.586 0 40 CCAB CNc1ncc(C2=NO[C@H](C(=O)OC(C)C)C2)cn1 226079699 AURILUGNZJWRIR-JTQLQIEISA-N 264.285 0.963 0 40 CCAB COCc1nn(C)c2c1CCN(Cc1cnn(C)c1)C2 96259892 OMHMSJCNHBEXKK-UHFFFAOYSA-N 275.356 0.858 0 40 CCAB CN1CCc2c(CNC(=O)c3nccn3C)cncc2C1 96189512 RSYVCOJHDCOYBW-UHFFFAOYSA-N 285.351 0.733 0 40 CCAB C[C@@H](O)C[C@@H]1COCCN1C(=O)NC1CC=CC1 97095140 CHMDKUFOSVAEOG-ZYHUDNBSSA-N 254.330 0.886 0 40 CCAB COc1cccc(C(=O)N2CC[C@@H]3NC(=O)C[C@H]32)c1 96063828 PANOULLRDOADKC-NWDGAFQWSA-N 260.293 0.798 0 40 CCAB CCS(=O)(=O)N(C)C[C@@]1(O)CCN(c2ccccn2)C1 257205784 BANRASLDEXPYOM-ZDUSSCGKSA-N 299.396 0.304 0 40 CCAB CN[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257242065 IAXUEXNTUZLTAQ-NRPADANISA-N 262.317 0.082 0 40 CCAB CCc1ocnc1C(=O)Nc1ccn(CC(=O)O)n1 262924817 FJZXCUKFJQCXFT-UHFFFAOYSA-N 264.241 0.770 0 40 CCAB CNC(=O)[C@@]1(C)CN(CC2(O)CCCCC2)CCO1 585263073 INSYTLKKLBHLGK-CYBMUJFWSA-N 270.373 0.519 0 40 CCAB O=C([C@H]1CCCO1)N1CCN(CC(F)(F)F)CC1 54483022 DMCWEEAEPQPKSW-SECBINFHSA-N 266.263 0.872 0 40 CCAB CC(C)=C[C@H]1[C@@H](C(=O)N2CCN(CC(N)=O)CC2)C1(C)C 54482656 JIJKRJREVGFWNB-JSGCOSHPSA-N 293.411 0.854 0 40 CCAB O=C(NC1CCOCC1)N1CC(OC[C@H]2CCOC2)C1 1565522360 NTJUIUPJTZRYCZ-NSHDSACASA-N 284.356 0.612 0 40 CCAB COCCCNC(=O)c1cn(CC(F)F)nc1N 1548919160 IITHFNZGUYWZND-UHFFFAOYSA-N 262.260 0.497 0 40 CCAB Cc1cc(C)nc(N[C@H](CCC(=O)O)C(=O)O)n1 5541460 IZLLVPLVKRLMFB-MRVPVSSYSA-N 253.258 0.823 0 40 CCAB biogenic CC(=O)O[C@H]1O[C@H](CF)[C@H](OC(C)=O)[C@H]1OC(C)=O 5086049 ZPMKLVJPAIKLDU-YTWAJWBKSA-N 278.232 0.107 0 40 CCAB C/C=C/C(=O)N(CCC)C[C@@H]1COC[C@@H](O)[C@H]1O 643586218 JVSSBEHERAYWGM-CSVMPEJRSA-N 257.330 0.169 0 40 CCAB CCOCC(=O)N1CC[C@H](Oc2ccc(OC)nn2)C1 225434360 DTERAOLSVZOXSP-JTQLQIEISA-N 281.312 0.501 0 40 CCAB CC[C@@H](CO)NC(=O)c1c(O)nc2c(C)cccn2c1=O 9830115 ZURZCIYPLRFAFG-VIFPVBQESA-N 291.307 0.209 0 40 CCAB O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1ccoc1 390829084 CQRCBUZOAFQQEU-NSHDSACASA-N 298.306 0.726 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncnc4ncccc34)C[C@H]2C1=O 1888843265 RJHFWXZHDYMJJS-NXEZZACHSA-N 283.291 0.076 0 40 CCAB COc1ccccc1OCC(=O)NCC1(CO)CC1 49461884 KVGKWWXGUIRBJZ-UHFFFAOYSA-N 265.309 0.963 0 40 CCAB Cn1cnn(Cc2ccc(-n3cccn3)cc2)c1=O 95442522 MQZHOOYJYTXPCX-UHFFFAOYSA-N 255.281 0.816 0 40 CCAB CCN1CCNC(=O)C12CCN(C(=O)C1(F)CC1)CC2 1565543317 QZBIIYGHQZFYMR-UHFFFAOYSA-N 283.347 0.301 0 40 CCAB Cc1ncnc2c1CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)CC2 1565542914 FSGNQSLBHCZIGL-DABQJJPHSA-N 273.336 0.605 0 40 CCAB C[C@@H](O)CC1(c2ccccc2)C(=O)NC(=O)NC1=O 2028363 AVAMLOLQCXVPQH-MRVPVSSYSA-N 262.265 0.061 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)Nc1cccc(C)n1 9857894 DGXFKMXISPBKPL-SECBINFHSA-N 251.286 0.480 0 40 CCAB CC(C)NC(=O)C(=O)NCCc1ccc(N(C)C)cc1 11693734 HYOVMVFHLZONTA-UHFFFAOYSA-N 277.368 0.936 0 40 CCAB CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)C(C)C)C1 2055772697 QXUUBWPGEIFFAI-CQSZACIVSA-N 278.356 0.603 0 40 CCAB Nc1cc(Cl)ccc1C(=O)N[C@H]1CCOC1=O 19811981 GLZQDNBXPIMJCK-VIFPVBQESA-N 254.673 0.968 0 40 CCAB COC(=O)CNC(=O)c1ccc2c(c1)OCCCO2 30693610 RWBNOTYAVJNNLT-UHFFFAOYSA-N 265.265 0.751 0 40 CCAB Cc1nc(N2CCC[C@@H](C(N)=O)C2)c2cc[nH]c2n1 80763567 RUILVAIHGOENTQ-SECBINFHSA-N 259.313 0.968 0 40 CCAB O=C(NCc1ccccc1Cl)[C@@H]1C[C@@H](O)CN1 20434075 CYOMELBLAYXDLS-KOLCDFICSA-N 254.717 0.679 0 40 CCAB CNC(=S)N1CCN(Cc2cccnc2)CC1 20675871 PYGIRENATGIHCH-UHFFFAOYSA-N 250.371 0.704 0 40 CCAB Cc1ccnc2nc(C(=O)Nc3ccc(C(N)=O)cc3)nn12 7770702 SYSKQXIJABLLKD-UHFFFAOYSA-N 296.290 0.784 0 40 CCAB CN1CCN(C(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC1 100260299 ZKEJRROGUJNZQC-GJZGRUSLSA-N 280.368 0.882 0 40 CCAB CCOC(=O)NC(=O)COC(=O)c1ccc(O)cc1 2663969 IKPQKGFFUYCWOG-UHFFFAOYSA-N 267.237 0.822 0 40 CCAB Cn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 530718 PJQYAUCHJMFQLY-UHFFFAOYSA-N 280.288 0.476 0 40 CCAB Cc1cnc(C(=O)NC[C@H](C)N2CCOCC2)cn1 29958203 YNLGDIBHDZABDK-NSHDSACASA-N 264.329 0.236 0 40 CCAB CCn1ncc(Cl)c1C(=O)Nc1cn(C)nc1C(N)=O 2780820 WAYLLHRBOXHTPM-UHFFFAOYSA-N 296.718 0.641 0 40 CCAB CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C 54053970 UOGCMRZJQKHCFV-ZETCQYMHSA-N 275.330 0.305 0 40 CCAB O=C(NN1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O)c1ccco1 101852228 WKNYOIBBAPBOIF-YIKMNZTOSA-N 276.248 0.087 0 40 CCAB Cc1cc(C(F)(F)F)nc(-n2nnc(CO)c2CO)n1 1399574 IUOGEQYQYDQSPJ-UHFFFAOYSA-N 289.217 0.369 0 40 CCAB O=c1[nH]c(C(F)(F)F)c(Br)c(=O)[nH]1 75891455 QHDBWBYMRZBYCI-UHFFFAOYSA-N 258.981 0.845 0 40 CCAB COc1cc(CNCCNCCO)cc(OC)c1OC 22076144 ZWLXQXJQWVUNSJ-UHFFFAOYSA-N 284.356 0.384 0 40 CCAB COC(=O)c1ccccc1NC(=O)COC(C)=O 3275362 LUKBUDINODKYDJ-UHFFFAOYSA-N 251.238 0.975 0 40 CCAB CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 36369505 XISZKCFQQNUFOI-UHFFFAOYSA-N 258.318 0.762 0 40 CCAB CCN(CCC(=O)O)S(=O)(=O)c1c(C)n[nH]c1C 38023493 MZGSNSDWASAQAP-UHFFFAOYSA-N 275.330 0.512 0 40 CCAB CCN(CC(=O)NC(C)C)C(=O)c1nccnc1N 48411391 RHLBDTOABCANRR-UHFFFAOYSA-N 265.317 0.046 0 40 CCAB COc1ccccc1CNC(=O)CN1CCCC1=O 8136238 AHNAPYCVRLMGIT-UHFFFAOYSA-N 262.309 0.934 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2CC(=O)N2CCNC2=O)c1 70040487 SGZNYVJYMMTTNS-LBPRGKRZSA-N 291.355 0.208 0 40 CCAB CN1CC[C@@H](C(=O)NC2CCN(CC3CC3)CC2)CC1=O 65538657 SJFWBUIKEJNWPT-CYBMUJFWSA-N 293.411 0.845 0 40 CCAB CO[C@@H](CNC(=O)c1n[nH]c(=O)[nH]1)c1ccc(F)cc1 83897596 AUSBUCRHWGPQBQ-VIFPVBQESA-N 280.259 0.355 0 40 CCAB COC(=O)CCCCCNC(=O)N1CCC(C(N)=O)CC1 9052349 PKYPDFMMXKEXQM-UHFFFAOYSA-N 299.371 0.627 0 40 CCAB CC(C)c1ccc(S(=O)(=O)C[C@@H](O)CO)cc1 79020303 OLSHVCCUCSCTFZ-NSHDSACASA-N 258.339 0.937 0 40 CCAB Cc1cc(C)nc(SCC(=O)N[C@H](C(N)=O)C(C)C)n1 71885823 AARUDWVOCCMMQI-NSHDSACASA-N 296.396 0.812 0 40 CCAB Cc1cccnc1NC(=O)C(=O)NC[C@@H]1CCCO1 9857329 FYYSQFAGDGBZGU-JTQLQIEISA-N 263.297 0.624 0 40 CCAB Cn1cc(CN[C@H]2CCCCC[C@H]2C(N)=O)cn1 97113891 IKTPKQJLOODFED-NEPJUHHUSA-N 250.346 0.944 0 40 CCAB O=S(=O)(CC1CCOCC1)NCCc1ccccn1 72301944 MSTSNUSRLYYIJQ-UHFFFAOYSA-N 284.381 0.970 0 40 CCAB CCn1cnnc1CNC(=O)N1CCCN(C)CC1 89310105 LYGKMLFCMNNDSG-UHFFFAOYSA-N 266.349 0.145 0 40 CCAB CC(C)(C)CCS(=O)(=O)N1CCC[C@H]1C(N)=O 74967067 UKPKOMITEBIWIX-VIFPVBQESA-N 262.375 0.702 0 40 CCAB C[C@@H]1CN(C(=O)CN)CCN1C(=O)OCc1ccccc1 79418548 UFCKSMQTUWUGLL-GFCCVEGCSA-N 291.351 0.815 0 40 CCAB N[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218002774 HGEDWJUOQXQQMS-VHSXEESVSA-N 261.730 0.576 0 40 CCAB NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c21 40399257 BIMJAGVVLIDJOD-QMMMGPOBSA-N 299.290 0.425 0 40 CCAB CC(C)NC(=O)[C@]1(C)CC(c2cnc(N)nc2)=NO1 226083300 FBHGDSRUTFYGRZ-LBPRGKRZSA-N 263.301 0.467 0 40 CCAB COc1ccc(NC(=O)C(=O)NCc2cccnc2)cn1 40286637 JHJQVBKODBKMMZ-UHFFFAOYSA-N 286.291 0.740 0 40 CCAB O=C(NC[C@H]1CCCO1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 41778975 NSRBWXOGAFZRFM-SECBINFHSA-N 289.291 0.125 0 40 CCAB Cc1n[nH]c(C)c1C(=O)N[C@H]1CCc2n[nH]c(=O)cc2C1 225785612 VRGHJTFFNHAORF-JTQLQIEISA-N 287.323 0.397 0 40 CCAB CC[C@@H](O)Cn1nc(C)nc1-c1cnc(NC)nc1 96164179 COBDTMLATNWMFI-SNVBAGLBSA-N 262.317 0.856 0 40 CCAB CS(=O)(=O)[C@@H](CO)[C@@H](N)c1cccc(Cl)c1 96525028 KGXFGOVWDFEKDM-UWVGGRQHSA-N 263.746 0.745 0 40 CCAB COC[C@@H]1C(=O)NCC12CCN(C(=O)c1ccco1)CC2 96207601 VMAWTNOZLOKTJF-LLVKDONJSA-N 292.335 0.894 0 40 CCAB NC(=O)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)O 96111431 FTYZUGZNDHQHFV-LLVKDONJSA-N 293.323 0.247 0 40 CCAB biogenic,in-vitro CC(C)Cn1cc(NC(=O)COCC(=O)O)cn1 96509656 ZDNMYPQFSCBUPW-UHFFFAOYSA-N 255.274 0.579 0 40 CCAB CCc1ncnc2c1CCN(C(=O)N1CCOCC1)CC2 96255058 WMMLSISAPQVHSD-UHFFFAOYSA-N 290.367 0.892 0 40 CCAB COCCN1CCN(S(C)(=O)=O)Cc2cccnc21 96060941 JQFVFTGYXLMZAV-UHFFFAOYSA-N 285.369 0.310 0 40 CCAB CCCS(=O)(=O)NCc1cc(-c2cnccn2)nn1C 253471492 CYRBKALGLLHIRF-UHFFFAOYSA-N 295.368 0.707 0 40 CCAB CN1CCN(CCOc2ccc(F)cc2)C[C@@H](C(N)=O)C1 257302407 SCVHQNIDDVJTNF-LBPRGKRZSA-N 295.358 0.553 0 40 CCAB CC(=O)N1CCC(N2CC[C@@]3(CCCO3)[C@@H](O)C2)CC1 257342017 ZMSQZCLALUSYAF-GJZGRUSLSA-N 282.384 0.613 0 40 CCAB CCc1nc(CN2CCN([C@H](C(=O)O)C3CC3)CC2)no1 635015850 JJDCSAYZORTLKO-ZDUSSCGKSA-N 294.355 0.613 0 40 CCAB COCCN(Cc1ccoc1)S(=O)(=O)c1cn(C)cn1 96026034 QFGYCDGUMBWASD-UHFFFAOYSA-N 299.352 0.850 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)[C@H]2Cc3ccccc3O2)C1 62117461 YBEUCOABUIIXCS-ZYHUDNBSSA-N 261.277 0.923 0 40 CCAB COC(=O)c1ccc(C(=O)N[C@@H]2CCC(=O)NC2)s1 72062901 MSKCHPMEOZZKKB-SSDOTTSWSA-N 282.321 0.543 0 40 CCAB CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O 1534685527 KDAHZWKHYACWHQ-XDTLVQLUSA-N 276.336 0.964 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc[nH]n2)cc1 6158812 PIYLQFQKSGNWCS-UHFFFAOYSA-N 281.297 0.564 0 40 CCAB CCS(=O)(=O)N1CCCc2cc(C(N)=O)ccc21 13610366 MRLMYESWPQKJLX-UHFFFAOYSA-N 268.338 0.888 0 40 CCAB C[C@@H](OC(=O)CCc1ccccc1)C(=O)NC(N)=O 5367781 RVXIZMLGRVMRBK-SECBINFHSA-N 264.281 0.746 0 40 CCAB Cn1ccnc1C(O)(c1nccn1C)c1nccn1C 5504364 AZEWKNKNIMZFMA-UHFFFAOYSA-N 272.312 0.171 0 40 CCAB O=C(Cn1ncc2cccn2c1=O)OCC(F)(F)F 12143257 QHYXJJDWWCJTOE-UHFFFAOYSA-N 275.186 0.602 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1 19496169 GKHUOBDFRYDDAG-JQWIXIFHSA-N 286.397 0.883 0 40 CCAB COc1cccc(CN2CCN(CC(N)=O)[C@@H](C)C2)c1 19575642 HLWOQDCJTVRBOT-LBPRGKRZSA-N 277.368 0.687 0 40 CCAB CC(=O)N1CC(C(=O)N[C@@H](c2nccn2C)C2CC2)C1 19747505 WQWQJVBFXNHHCN-GFCCVEGCSA-N 276.340 0.466 0 40 CCAB C[C@@H](O)C[C@H]1COCCN1C(=O)c1cscn1 152437318 ZOCCSKIADLPRBU-BDAKNGLRSA-N 256.327 0.755 0 40 CCAB CC(C)CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 2457904 LBBMCHVTMHPTFR-UHFFFAOYSA-N 296.348 0.603 0 40 CCAB O=C(CCc1nc(-c2ccccn2)no1)N1CCOCC1 40466679 NSFUTLHXELPWID-UHFFFAOYSA-N 288.307 0.923 0 40 CCAB COc1cc2c(cc1OC)C(=O)[C@]1(CO)COC(=O)[C@@H]1C2 1595155 RLDUUEZSGHTTAF-ZUZCIYMTSA-N 292.287 0.594 0 40 CCAB Cn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(C)c1=O 1672353 PBQREDHRJYNERI-UHFFFAOYSA-N 298.346 0.756 0 40 CCAB Cc1cc(C(=O)NC[C@@H](C)N2CCOCC2)on1 40509866 LOUAVPFJUCIFEQ-SNVBAGLBSA-N 253.302 0.434 0 40 CCAB COCCNC(=O)c1cc2c(C)nn(C)c2nc1C 29736014 MPOYJQVQKWZMKT-UHFFFAOYSA-N 262.313 0.961 0 40 CCAB CCCCCNC(=O)NCCNS(C)(=O)=O 29723114 VGDMNIZBJQLSPK-UHFFFAOYSA-N 251.352 0.025 0 40 CCAB CC(C)[C@@H](C)NC(=O)CCNS(=O)(=O)c1cccnc1 32826420 QPCVBLPUSQYUPP-LLVKDONJSA-N 299.396 0.911 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)CCO2 29959305 YWAHJBDKUMBHFS-NSHDSACASA-N 281.333 0.538 0 40 CCAB Cn1cc(C(=O)Nc2cc(F)ccc2F)c(=O)[nH]c1=O 32912992 SRXPOCSGXLGIGB-UHFFFAOYSA-N 281.218 0.604 0 40 CCAB O=C(O)c1c[nH]c(=O)n(-c2ccccc2F)c1=O 2702324 RAFOVQFSBFYBRR-UHFFFAOYSA-N 250.185 0.363 0 40 CCAB CCOC(=O)C(F)(F)[C@@H](O)[C@H]1COC(C)(C)O1 21992780 OUFRYOWGFSOSEY-RQJHMYQMSA-N 254.229 0.697 0 40 CCAB in-vitro O=C(CCn1nc(O)ccc1=O)NCc1ccccc1F 23123928 QZDCUCVMVRZILH-UHFFFAOYSA-N 291.282 0.795 0 40 CCAB O=C(NC[C@H](C(=O)O)c1ccccc1)[C@@H]1COCCO1 61608924 ZWGWGKZPVCPTQU-RYUDHWBXSA-N 279.292 0.386 0 40 CCAB O=C(NC[C@H]1CCOC1)c1n[nH]c(=O)c2ccccc12 37501799 AHXNCZSCQGUGKG-SECBINFHSA-N 273.292 0.689 0 40 CCAB O=C(O)[C@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CCO1 43700519 OSLCUNMQIIZKTQ-NEPJUHHUSA-N 293.275 0.138 0 40 CCAB O=C(NC[C@@H]1COC2(CCCC2)O1)[C@@H]1C[C@H]1[N+](=O)[O-] 108160843 DWMJNZFATDCOOM-OPRDCNLKSA-N 270.285 0.454 0 40 CCAB CO[C@H](C)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C 20470444 SYBDAXBOJJGQCQ-MPXAEWJHSA-N 299.367 0.284 0 40 CCAB CCNC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 10278566 DMDKMGGSZDJTMT-QMMMGPOBSA-N 281.337 0.250 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1ccc(NC(C)=O)cc1 10228904 QHMBWAUBKKXVOW-VIFPVBQESA-N 277.324 0.899 0 40 CCAB O=C(O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O 2169925 PJLOGZZDKDUMFU-SECBINFHSA-N 287.293 0.283 0 40 CCAB C[C@H](O)CNC(=O)C(=O)NC[C@@H](C)c1ccccc1 408708161 VKKVFYUWMYELKP-MNOVXSKESA-N 264.325 0.403 0 40 CCAB Nn1c(S[C@@H]2CCOC2=O)nnc1-c1cccnc1 3378533 XLUYCWSIACMRQG-MRVPVSSYSA-N 277.309 0.462 0 40 CCAB NC(=O)CN1CCCN(C(=O)Cc2ccc(F)cc2)CC1 58401639 PJMKTMIINRBVOY-UHFFFAOYSA-N 293.342 0.388 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)c1cnccn1 36397424 HVGPBLPUBBLBPV-UHFFFAOYSA-N 281.279 0.382 0 40 CCAB CC(C)N1CCC(N2C(=O)[C@H](C)NC2=S)CC1 15569851 NRZPALIYPTYFKC-VIFPVBQESA-N 255.387 0.964 0 40 CCAB COC(=O)CNc1cccc(C(=O)N2CCOCC2)c1 48658186 VNLHQBLAPCJOCC-UHFFFAOYSA-N 278.308 0.744 0 40 CCAB CCCn1nc(C(=O)N2CC[C@](C)(C(=O)O)C2)ccc1=O 62913662 XIBPBHWIKKYPEI-AWEZNQCLSA-N 293.323 0.590 0 40 CCAB CC(C)c1cc(C(=O)NCCN2C(=O)CSC2=O)n[nH]1 48802166 DRSBABZGLQZODP-UHFFFAOYSA-N 296.352 0.958 0 40 CCAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(N)=O 6004458 GZDLGUHTSFERMT-MRVPVSSYSA-N 285.321 0.429 0 40 CCAB CC(C)CNC(=O)NC(=O)[C@H](C)NC1CCN(C)CC1 72299676 PJQLQNMGHAVOLE-NSHDSACASA-N 284.404 0.541 0 40 CCAB O=C(CNCCn1cccn1)NCc1cccs1 72267826 PCSVHTQUADJMAB-UHFFFAOYSA-N 264.354 0.851 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@@H]1C[C@H](C)c2ccccc21 95409339 CAESFPUELDLUTG-JOYOIKCWSA-N 282.365 0.900 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)c3csnn3)CCO2)n1 78888815 ABQHADRUARLSIH-MRVPVSSYSA-N 294.340 0.432 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(CNC(=O)CO2)C1 95698557 SDOBECQYKUJAJO-GFCCVEGCSA-N 256.302 0.512 0 40 CCAB in-vitro O=C(NCCCc1n[nH]c(=O)[nH]1)NC1CCCCC1 75093358 WROQNOIYQFHRFN-UHFFFAOYSA-N 267.333 0.663 0 40 CCAB CNC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O 408787863 AIURQSZRLHSBMT-SECBINFHSA-N 286.353 0.596 0 40 CCAB O=C1C[C@H](NC(=O)c2nc3ccccc3s2)CN1 70640708 NWBZQXXFLRKWPM-ZETCQYMHSA-N 261.306 0.915 0 40 CCAB C[C@H](N)C(=O)NCc1ccnc(Br)c1 79421625 NQQBZNAMHVAJCA-LURJTMIESA-N 258.119 0.808 0 40 CCAB O=C1C[C@@H](C(=O)Nc2ccc(F)cc2)n2ncnc2N1 66087758 BIBQXJPYFRAKDR-VIFPVBQESA-N 275.243 0.939 0 40 CCAB CCn1cnnc1CNC(=O)CCc1c(C)nn(C)c1C 47021417 FCZYGXONSKPHFC-UHFFFAOYSA-N 290.371 0.897 0 40 CCAB CCCC[C@H](CN)NS(=O)(=O)N1CCCCC1 130462563 CSYWXPDDWOSBFW-LLVKDONJSA-N 263.407 0.824 0 40 CCAB CN(C)Cc1nnc2n1CCN(Cc1cccnc1)CC2 96084955 SXPQXRTVFGFEIR-UHFFFAOYSA-N 286.383 0.793 0 40 CCAB CO[C@H]1CO[C@@]2(CCCN(C(=O)c3ncccn3)C2)C1 96107211 YMAVXWBUGIDLMI-RISCZKNCSA-N 277.324 0.887 0 40 CCAB CN(C)S(=O)(=O)c1ccc([C@H]2CNCCN2)cc1 95093700 SCMQVBYBIZRPBW-GFCCVEGCSA-N 269.370 0.171 0 40 CCAB CNC(=O)[C@H]1Cn2ccnc2C2(CCN(CCF)CC2)O1 96243566 YSOVISMVHZFUMZ-LLVKDONJSA-N 296.346 0.289 0 40 CCAB CN1CCO[C@H]2CN(C(=O)c3ccno3)CC[C@H]2C1 247965563 HOWGFDSSVBDTLI-JQWIXIFHSA-N 265.313 0.467 0 40 CCAB Cc1noc(C)c1CC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257303953 SJLRSVPADYUGFD-ZFWWWQNUSA-N 294.351 0.976 0 40 CCAB CN(C)Cc1ccc(CNC(=O)[C@]2(C)CNCCO2)cc1 257292881 QNINMQCGTWPZJX-INIZCTEOSA-N 291.395 0.743 0 40 CCAB CN(C)C(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1C 257300520 RUPCWOYCARZUCI-CYBMUJFWSA-N 293.342 0.670 0 40 CCAB O=C(NCc1ccnnc1)c1ccc(-n2cccn2)nc1 257283693 OZKLVSQTOUSUCE-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB COCc1ccc(CN(C)[C@@H]2COC[C@@H](OC)[C@H]2O)o1 585290985 JVSDFIDHNMSWSD-MCIONIFRSA-N 285.340 0.633 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N(C)[C@H]1CCS(=O)(=O)C1 54866738 VZRMMWXGKVNNQD-NSHDSACASA-N 299.396 0.225 0 40 CCAB COC[C@@H](O)CN1CCCC[C@@H]1CN1CCOCC1 75969050 ITNJZGCMNRQLKR-KGLIPLIRSA-N 272.389 0.180 0 40 CCAB CC(=O)NCCSC(=O)SCCNC(C)=O 2027654 CQYJXQSXKJOYKM-UHFFFAOYSA-N 264.372 0.845 0 40 CCAB CN(C)CCCNC(=O)c1nc(-c2cccnc2)no1 12408713 WEIBIKKRFZOWEU-UHFFFAOYSA-N 275.312 0.813 0 40 CCAB O=c1cc(CSc2ncnc3nc[nH]c23)[nH]c(=O)[nH]1 17107553 JNGIGNJHSHEKJP-UHFFFAOYSA-N 276.281 0.022 0 40 CCAB COC(=O)[C@@]12C=CC(=O)O[C@H]1CC1(CC2)OCCO1 17139328 GDLANPQWVNCJED-JOYOIKCWSA-N 268.265 0.554 0 40 CCAB Cc1ccc(O[C@@H]2CCN(C(=O)N3CCOCC3)C2)nn1 225431002 GOIXGSJFBLNJAY-GFCCVEGCSA-N 292.339 0.690 0 40 CCAB O=C([C@H]1CCCN(Cc2nnco2)C1)N1CCSCC1 1889101110 MMIDTMFJJJUVKK-NSHDSACASA-N 296.396 0.857 0 40 CCAB COCC[C@](C)(O)CNS(=O)(=O)Cc1ccccc1 172662403 GVCSTPSQKDOWLR-ZDUSSCGKSA-N 287.381 0.894 0 40 CCAB Cc1noc(CN2CCC[C@@H](NC(=O)C3CC3)C2)n1 1006519325 DTJMJFXIDFAQGG-LLVKDONJSA-N 264.329 0.869 0 40 CCAB O=C(N[C@H](C(=O)O)c1ccccc1)[C@@H]1COCCO1 37452470 CFDUXSWCWJMAPZ-QWRGUYRKSA-N 265.265 0.344 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1 413996 VAHLHCTVDYONGD-UHFFFAOYSA-N 284.337 0.754 0 40 CCAB O=c1nc(Nc2ccc(CN3CCOCC3)cc2)cn[nH]1 19795447 OPVWZMPXPCXPNK-UHFFFAOYSA-N 287.323 0.741 0 40 CCAB C[C@@H](C(=O)N(C)c1cccnc1N(C)C)S(C)(=O)=O 79722525 CJGPCXICDVMHLP-VIFPVBQESA-N 285.369 0.544 0 40 CCAB Cc1nc(C)n(C[C@@H]2CN([C@H]3C[C@@H](C)OC3=O)CCO2)n1 106929590 FGSGDVLQIZLUII-ICCXJUOJSA-N 294.355 0.300 0 40 CCAB Cc1ccccc1-c1noc(=O)n1CC(=O)N(C)C 58280284 TURUQZKBPBCINO-UHFFFAOYSA-N 261.281 0.900 0 40 CCAB CNC(=O)CCNC(=O)c1ccc(NC2CC2)nc1 58246950 YTYPDNMYJHNAKC-UHFFFAOYSA-N 262.313 0.522 0 40 CCAB CCN(CC)[C@H](C)CNS(=O)(=O)c1cnn(C)c1 44937304 ZEVIUVIFZRKQFQ-SNVBAGLBSA-N 274.390 0.429 0 40 CCAB CCCn1c(=O)n(CCC(=O)NC(N)=O)c2ccccc21 58317041 MHCBRONDVAHGQY-UHFFFAOYSA-N 290.323 0.798 0 40 CCAB CC(C)NC(=O)CN1CCN(C(=O)[C@H]2C[C@H]2C)CC1 36383415 KPGIJQKKDHTGAH-NEPJUHHUSA-N 267.373 0.311 0 40 CCAB CCOC(=O)C1=CNS(=O)(=O)N=C1c1ccccc1 100028303 BCSYLLLQYSOTQH-UHFFFAOYSA-N 280.305 0.771 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100163242 BDISLHPIKVZWDN-XSPKLOCKSA-N 255.270 0.918 0 40 CCAB CCOC(=O)CNC(=O)Cc1ccc(OC)cc1 2301741 WRABAMUPUBBABY-UHFFFAOYSA-N 251.282 0.917 0 40 CCAB O=C1CN(NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N1 29023661 ZIFJULCBRXVPRW-VHSXEESVSA-N 277.255 0.512 0 40 CCAB CN1CCC2(CC1)OC[C@H]([C@@H]1OC(=O)C(O)=C1O)O2 103761713 YDUASSMXZTWWGP-XCBNKYQSSA-N 271.269 0.077 0 40 CCAB C[C@H](O)[C@H](NC(=S)NCc1ccccc1)C(=O)O 12381088 UGXYCEPCYFBKDR-WPRPVWTQSA-N 268.338 0.485 0 40 CCAB O=C([C@H]1C[C@H](O)CN1)N1CCC(Oc2ccccc2)CC1 37650884 ARPZWPJTEPVZGG-SWLSCSKDSA-N 290.363 0.779 0 40 CCAB Cn1ccc(C(=O)N2CCC(CC(N)=O)CC2)cc1=O 49394741 UVMIEXITXADFMB-UHFFFAOYSA-N 277.324 0.113 0 40 CCAB O=CN(CCS(=O)(=O)N1CCCC1)Cc1ccncc1 9422069 KYHIXMJNXLWXMD-UHFFFAOYSA-N 297.380 0.466 0 40 CCAB Cc1ccc(NC(=O)/C=C\C(=O)NCC(=O)O)cc1 4576728 RKNIIOGVVCUPDN-SREVYHEPSA-N 262.265 0.691 0 40 CCAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)O[C@H](C)C(N)=O 7460421 HOGWBFMTNCXWFR-SCZZXKLOSA-N 298.364 0.920 0 40 CCAB c1nc(NCCCO[C@@H]2CCOC2)c2cn[nH]c2n1 95964996 XPDOJCSYWXBBSG-SECBINFHSA-N 263.301 0.960 0 40 CCAB CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C1CCCCC1 16334346 HXUOFEWXUUMTCN-NSHDSACASA-N 288.413 0.554 0 40 CCAB CCc1nnc2n1C[C@H](NC(=O)c1cc(C)on1)CC2 97198863 KKRCPNUNSDLULE-SECBINFHSA-N 275.312 0.882 0 40 CCAB CCCc1nn([C@@H]2CCN(C3CC3)C2=O)c(=O)o1 95416453 KGGJSPNSVDLOBE-SECBINFHSA-N 251.286 0.725 0 40 CCAB COC[C@@](C)(O)C(=O)N1CCS[C@H](C(C)C)C1 86589491 SURPDZVSTSELMG-CMPLNLGQSA-N 261.387 0.984 0 40 CCAB COCCC(=O)N1CC2(C[C@H](COC)CCN2C)C1 306133453 MLXVNFKQQPMHEJ-GFCCVEGCSA-N 270.373 0.592 0 40 CCAB Cc1ncsc1CCN1C(=O)N[C@@]2(CCOC2)C1=O 179408477 KVBUXCDQJMRAGW-GFCCVEGCSA-N 281.337 0.705 0 40 CCAB Cc1nonc1CC(=O)N1CCC(CC(=O)O)CC1 72344580 VVZOREXPYXJZHD-UHFFFAOYSA-N 267.285 0.634 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CN 218555821 LVATTWMCPHVLCD-TUAOUCFPSA-N 288.800 0.897 0 40 CCAB CC(=O)N(C[C@@H]1CCCCN1C(=O)[C@H](C)N)C(C)C 79417715 IYXQMUMOSBHROM-AAEUAGOBSA-N 269.389 0.972 0 40 CCAB O=C(Cn1cccn1)N1CCC[C@@H](Oc2cnccn2)C1 225472090 TYMNODHGKGKSJK-GFCCVEGCSA-N 287.323 0.743 0 40 CCAB C[C@@H](C(=O)N1CCCS1(=O)=O)N(C)CC(F)(F)F 194573813 GDBOPJNXHNKTLE-ZETCQYMHSA-N 288.291 0.431 0 40 CCAB O=C(CN1CCC(NC(=O)C2CCC2)CC1)NC1CC1 47342007 VBUYEUDPCFKXLG-UHFFFAOYSA-N 279.384 0.646 0 40 CCAB CNC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1F 49155020 WXYHMFPWZWBUPW-UHFFFAOYSA-N 294.735 0.894 0 40 CCAB CN(CCCN1CCCC1)C(=O)N[C@H]1CC[S@@](=O)C1 225582404 OXTUAHMZFHZBKD-HXPMCKFVSA-N 287.429 0.635 0 40 CCAB CC(C)Cn1cnc(S(=O)(=O)NCCCN)c1 225496666 ZGQWWMZSYFCXRT-UHFFFAOYSA-N 260.363 0.166 0 40 CCAB CS(=O)(=O)c1c(C2CCC2)nn(CCO)c1N 96527378 GZCZGYZTUPULEW-UHFFFAOYSA-N 259.331 0.129 0 40 CCAB COCCC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96182447 YOKXIZOGDPSVMG-TXEJJXNPSA-N 276.340 0.408 0 40 CCAB Cc1cnc(N2CCC3(CC2)OCC(=O)N[C@H]3C)nc1 96201486 WTJQJTNPVCFZRD-NSHDSACASA-N 276.340 0.659 0 40 CCAB Cn1c(N2CC[C@@H](N)C2)nc(C(F)(F)F)cc1=O 96516807 GHAUOBNDYQHMBO-ZCFIWIBFSA-N 262.235 0.337 0 40 CCAB CNC(=O)C[C@@H]1COC[C@H]2CN(Cc3cccnc3)C[C@@H]12 96040856 CZDRQRAGFLXGAS-KFWWJZLASA-N 289.379 0.912 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccccc2C)CCO1 97238533 IETGLRRHQKFAFZ-GFCCVEGCSA-N 262.309 0.582 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc(OC)cc1 242688431 VQAXZCGZMYPFEV-UTUOFQBUSA-N 255.339 0.923 0 40 CCAB CN1CCC(N2CCOC[C@@H]2c2ccn[nH]2)CC1 257257408 KPLXCBLKTILIOQ-CYBMUJFWSA-N 250.346 0.877 0 40 CCAB CC(C)CC(=O)N1Cc2ccnn2[C@@H](C(=O)N(C)C)C1 575404642 OTLZYIZQMGREPT-GFCCVEGCSA-N 278.356 0.901 0 40 CCAB Cc1cccc(CN2[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H]2CO)n1 585294739 IRMDTJYANJUFTN-BARDWOONSA-N 280.368 0.313 0 40 CCAB CC(=O)N1CCC[C@@]1(CO)CC(=O)NCc1ccccn1 585281131 TYTLQTYQEOKPRM-HNNXBMFYSA-N 291.351 0.461 0 40 CCAB CCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O 68869669 CHPWZFYIANLDCS-UHFFFAOYSA-N 268.294 0.259 0 40 CCAB C[C@@H]1NC(=O)[C@@H](CC(=O)OCc2ccccc2)NC1=O 213110732 VQYABDKAZXEBOD-GXSJLCMTSA-N 276.292 0.123 0 40 CCAB CCCN(C(=O)NC1CC1)[C@H]1CCS(=O)(=O)C1 95444205 FCCNJQBDWDDUPG-JTQLQIEISA-N 260.359 0.758 0 40 CCAB C[C@H]1CCc2nn(CCNC(=O)C3CC3)c(=O)cc2C1 105962675 IOOYOTGZCKFMAD-JTQLQIEISA-N 275.352 0.894 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)NCc1cc(=O)[nH]c(N2CCCC2)n1 19495911 AUVJBZKAHXGSMJ-KOLCDFICSA-N 276.340 0.642 0 40 CCAB C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@@H]1/C=C/[C@@H](O)[C@@H](C)O 31165618 WEDIEMBZPFJDNC-SYYKNNODSA-N 298.335 0.868 0 40 CCAB biogenic,in-vitro COC[C@H](O)CN(C)Cc1occc1C(=O)OC 50119126 GDDOSRJEUSRBHE-SECBINFHSA-N 257.286 0.505 0 40 CCAB COC[C@@H](O)CN(C)CCCn1c(=O)[nH]c2ccccc21 50117906 RWNQEYQOMITDTJ-LBPRGKRZSA-N 293.367 0.659 0 40 CCAB Cc1ccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 103994 SBHFHNHTOOCAGN-UHFFFAOYSA-N 275.264 0.389 0 40 CCAB CCOC(=O)N1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 40473226 LOCSIMZCMKEGMC-LBPRGKRZSA-N 299.371 0.056 0 40 CCAB COCCNC(=O)CN(C)C(=O)Cc1cccs1 40512844 LWDWGWIURPPLGZ-UHFFFAOYSA-N 270.354 0.512 0 40 CCAB NC(=O)CSc1nnnn1-c1cccc(Cl)c1 359325 WBGFJQXDMXWVIH-UHFFFAOYSA-N 269.717 0.893 0 40 CCAB CN1CC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O 3291672 ULBYIAFVNDSZRB-UHFFFAOYSA-N 290.275 0.535 0 40 CCAB NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1 1711134 BPHLTLXWLVICLX-ZDUSSCGKSA-N 285.303 0.614 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1 2928693 MQKWINZYXWOOAG-SECBINFHSA-N 288.325 0.777 0 40 CCAB CCOCCOCN(C#N)c1nc(OC)nc(N(C)C)n1 3153037 POZVTKLSVJMTRA-UHFFFAOYSA-N 296.331 0.244 0 40 CCAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NC1CC1 3563573 GSXJHGFGZWROKU-INIZCTEOSA-N 299.330 0.659 0 40 CCAB Cc1cc(N2CCN(C[C@H](C)O)[C@@H](C)C2)nc(N)n1 106906073 QUDNCGHELYKGNV-QWRGUYRKSA-N 265.361 0.259 0 40 CCAB Cn1ncc(N2CCC[C@H](CO)C2)c(Cl)c1=O 26030523 DFVVASWPQFTSCQ-QMMMGPOBSA-N 257.721 0.642 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)[C@H]2COc3ccccc3O2)C1 62117401 FMABQGXCPADRAW-JOYOIKCWSA-N 277.276 0.760 0 40 CCAB CCOc1ccc(N2C(=O)C(=O)[C@H](C(C)=O)C2=O)cc1 104212166 MEHXJGZBHFVODQ-NSHDSACASA-N 275.260 0.733 0 40 CCAB COC(=O)[C@@H]1CCC[C@@H](NC(=O)C2=NN(C)C(=O)CC2)C1 95970910 AHVFGOWZPRUGAY-NXEZZACHSA-N 295.339 0.443 0 40 CCAB COCCN1C[C@@H](C(=O)N(C)Cc2cc(C)on2)CC1=O 44916649 UQBLLXPVCNLZHG-NSHDSACASA-N 295.339 0.436 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1Cc1nnnn1C1CC1 45001493 JVORTYGMXHMJGI-JTQLQIEISA-N 264.333 0.061 0 40 CCAB COC(=O)[C@@](O)(NC(=O)C(F)(F)F)C(F)(F)F 2306345 FDCQIPSHHOTXDO-BYPYZUCNSA-N 269.097 0.089 0 40 CCAB CCCCn1c(N)c(N(C)CCOC)c(=O)[nH]c1=O 11237643 YSKOMAUMNCBXRN-UHFFFAOYSA-N 270.333 0.002 0 40 CCAB CC1(C)[C@]2(C)CC[C@]1(C(=O)N1CCOCC1)OC2=O 100642345 GLDCHMIAEARYRD-ZIAGYGMSSA-N 267.325 0.967 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@@](C)(C(=O)O)C2CC2)n1 36869026 DGJFPOKJAUPFSN-CYBMUJFWSA-N 265.313 0.869 0 40 CCAB CC(=O)N1CCC(NC(=O)[C@@H](N)c2ccccc2)CC1 37041752 VKHRHCFXYMXVHU-AWEZNQCLSA-N 275.352 0.814 0 40 CCAB CN1[C@H]2CC[C@H]1CC(C)(n1cc(C(=O)O)nn1)C2 110750951 MHOYCGGMQXGTBP-IUCAKERBSA-N 250.302 0.948 0 40 CCAB Cc1ccc(C(=O)O[C@H]2C[C@H](C)OC2=O)c(=O)[nH]1 62285944 GGDUXHFSSYIDPS-CBAPKCEASA-N 251.238 0.544 0 40 CCAB CC(C)/C=c1\c(=O)[nH]/c(=C\c2ccccc2)c(=O)n1C 13888110 CTZGZVHXTTYHAK-QWWBJACISA-N 270.332 0.339 0 40 CCAB CCOC(=O)CNC(=O)c1ccc2c(c1)OCO2 4690426 YYNBNIKXLPACHW-UHFFFAOYSA-N 251.238 0.708 0 40 CCAB CNC(=S)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 15155086 WNUNEIVYOCGUMR-LLVKDONJSA-N 279.365 0.847 0 40 CCAB Cc1cc(C)c(C)c(S(=O)(=O)NCC(N)=O)c1C 8058036 KWWCLZPNAWXNEO-UHFFFAOYSA-N 270.354 0.684 0 40 CCAB O=C(NCCCN1C(=O)CNC1=O)c1cc(F)cc(F)c1 72273281 MMGNAGXDLPDCPL-UHFFFAOYSA-N 297.261 0.637 0 40 CCAB COCCNC(=O)[C@H]1CCN1S(=O)(=O)c1ccccc1 97134142 VGWODSLJWXRWLP-GFCCVEGCSA-N 298.364 0.212 0 40 CCAB Cc1ccn2c(=O)cc(CSCC(N)=O)nc2c1 9949877 GGPMWEDWTKVZDA-UHFFFAOYSA-N 263.322 0.721 0 40 CCAB CC(C)(C)n1nnnc1SCC(=O)N1CCNC1=O 9949881 YILGQHPZZGNOIM-UHFFFAOYSA-N 284.345 0.072 0 40 CCAB C[C@H](NC(=O)[C@@H]1CNC(=O)N1)c1ccc2c(c1)OCCO2 89905107 OJONTZVAUWCOQA-WPRPVWTQSA-N 291.307 0.316 0 40 CCAB O=C(NN1CCOCC1)c1cc2cc(F)ccc2oc1=O 76082393 OGANDBOOIGYMMQ-UHFFFAOYSA-N 292.266 0.909 0 40 CCAB COC[C@](C)(O)CNC(=O)NCCc1ccc(OC)cc1 70057545 OWKHQXQKBLUKLZ-OAHLLOKOSA-N 296.367 0.934 0 40 CCAB Cc1ccsc1[C@@H](O)CNC(=O)C(=O)Nc1ccon1 70635784 QZZMZZZUSDYGPD-QMMMGPOBSA-N 295.320 0.833 0 40 CCAB CCO[C@H]1C[C@](CO)(NC(=O)CN(C)C)C1(C)C 188896762 PETQQZRNCUOQPW-GXFFZTMASA-N 258.362 0.230 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)n1 72368479 OEBSISSLZUWEIE-LBPRGKRZSA-N 290.367 0.895 0 40 CCAB CC(C)C[C@@H]1C(=O)NCCN1CC(=O)NC1CC1 189792403 MLCFYWCVLWVWOR-LLVKDONJSA-N 253.346 0.112 0 40 CCAB Cc1nc(NCC[S@](C)=O)cc([C@H]2CN(C)CCO2)n1 72387889 LOBQMOHBCZJJSJ-MPBGBICISA-N 298.412 0.579 0 40 CCAB O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)Nc1c[nH]ccc1=O 44918355 LGNAEIFYKPDZKN-OUAUKWLOSA-N 287.319 0.642 0 40 CCAB CS(=O)(=O)NCCN1CCc2sccc2C1 48907555 CQDRPPMOSMKYRU-UHFFFAOYSA-N 260.384 0.655 0 40 CCAB CN(C)c1nc2c(cc1C(=O)NCC1CC1)CCNCC2 96260370 KDAPEVDSJHXAEY-UHFFFAOYSA-N 288.395 0.976 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)c1ccnnc1)C2 247842004 LFFAOJVYEGKLOQ-JTQLQIEISA-N 265.338 0.823 0 40 CCAB Cn1nccc1CN1CCO[C@H](c2cccc(N)n2)C1 257279571 OHGLJLLOKMQOOM-ZDUSSCGKSA-N 273.340 0.971 0 40 CCAB CO[C@H]1CCC[C@@H]1NC(=O)C1(S(C)(=O)=O)CCC1 252492747 MVBIOOZXAMHCSU-UWVGGRQHSA-N 275.370 0.637 0 40 CCAB O=C(CCCn1ccnc1)N1CCOC[C@H]1c1ccn[nH]1 257209092 BOXABRZUPZRQSM-ZDUSSCGKSA-N 289.339 0.987 0 40 CCAB CC(=O)NC[C@@H]1CN([C@@H]2CCCC[C@H]2O)CCO1 252485880 BHTDDLBZAFALAN-JHJVBQTASA-N 256.346 0.127 0 40 CCAB COCCNC(=O)C[C@@H]1CN(C(C)=O)Cc2cccn2C1 585099048 GSZZHZSBJPJXIF-ZDUSSCGKSA-N 293.367 0.619 0 40 CCAB CCCn1cc(N)c(C(=O)NCCN(CC)CC)n1 685936758 WCEOMHYNDGZUDW-UHFFFAOYSA-N 267.377 0.947 0 40 CCAB CNC(=O)[C@@H](CC(C)C)NC(=O)c1cnccn1 44955744 AOHWDASEQKQYFQ-SECBINFHSA-N 250.302 0.367 0 40 CCAB O=C1CNC(=O)N1C1CN(c2ccnc(C3CC3)n2)C1 1776007913 LVBQVCKDJOVTHZ-UHFFFAOYSA-N 273.296 0.094 0 40 CCAB CC(C)(C)C(=O)OCC(=O)N[C@@H]1CCCCNC1=O 51388869 TXWFKZQNQDUKAE-SECBINFHSA-N 270.329 0.361 0 40 CCAB C[C@@H](Oc1cccc(N)c1)C(=O)N1CCN(C)CC1 41356680 IJRBLQSIPYHWSX-LLVKDONJSA-N 263.341 0.810 0 40 CCAB COCCN1[C@H](C)CN(Cc2nncn2C)C[C@H]1C 96483717 CMPNLTRAMWYJJQ-VXGBXAGGSA-N 267.377 0.356 0 40 CCAB Cc1n[nH]c(SCC(=O)N2CCCCCC2)nc1=O 5045319 RFKUEMVNBSQPFO-UHFFFAOYSA-N 282.369 0.968 0 40 CCAB N[C@@H]1N=C2N=CC(c3ccc(Cl)cc3)=N[C@H]2C(=O)N1 14982032 VWXZQERYUWUOJS-BXKDBHETSA-N 275.699 0.353 0 40 CCAB COc1c(C[C@@H](O)CO)cc2c(c1OC)OCO2 14988435 KFHVABOPRNEKHN-MRVPVSSYSA-N 256.254 0.328 0 40 CCAB NCC(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1 19346453 FPONMLUOALXFTH-UHFFFAOYSA-N 288.351 0.349 0 40 CCAB CCN1C(=O)N(CC(N)=O)c2cccnc2N1CC 19528320 DOZBVNWTZMFJCC-UHFFFAOYSA-N 263.301 0.570 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(C(=N)N)CC2)cc1 6085936 OYWFMKZNUBYLTI-UHFFFAOYSA-N 282.369 0.195 0 40 CCAB COCCN1CCN(CC(=O)NCc2cccs2)CC1 22912758 QWPGMWZDIPUWFQ-UHFFFAOYSA-N 297.424 0.628 0 40 CCAB COC[C@]1(C(=O)N2CC[C@@H](C)[C@@H](OC)C2)CCNC1 261587812 JRANFMRNFMEOTP-DYEKYZERSA-N 270.373 0.496 0 40 CCAB Sc1nnc(NCCCN2CCOCC2)s1 20268471 MYSLHXSJJRCBGO-UHFFFAOYSA-N 260.388 0.961 0 40 CCAB CNC[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 40596717 ZBWGIDOJQMWVKP-LLVKDONJSA-N 269.370 0.702 0 40 CCAB CN(CCCNC(=O)c1ccoc1)S(C)(=O)=O 40515398 WAOMMMPFDUOLRJ-UHFFFAOYSA-N 260.315 0.291 0 40 CCAB CC1=NNC(=O)[C@H]1CCNC(=O)Nc1cc(C)on1 101143342 GECNRVWCYOYJJR-QMMMGPOBSA-N 265.273 0.617 0 40 CCAB CN(C)[C@H](CNC(=O)Cn1cnnn1)c1cccc(F)c1 41904213 FZAYALPXHPGFLR-GFCCVEGCSA-N 292.318 0.231 0 40 CCAB O=C(Nc1nccs1)C(=S)N1CCOCC1 115959 XSEWWRUEFRGTNN-UHFFFAOYSA-N 257.340 0.741 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1cc(F)cc(F)c1 45744678 QSNIASHJCQUIJF-UHFFFAOYSA-N 264.253 0.071 0 40 CCAB O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1CCN1CCCCC1 1580394 LJINXJCMYWYMOG-MPZDIEGVSA-N 276.336 0.411 0 40 CCAB Nn1c(SCC(=O)NC2CC2)nc2ccccc2c1=O 4615077 QGABFMFCQFGADL-UHFFFAOYSA-N 290.348 0.481 0 40 CCAB CC(=O)N1CCC(NC(=O)NCCn2ccnc2)CC1 69351442 CITRKOPZTOFVJI-UHFFFAOYSA-N 279.344 0.193 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(F)c1 20943689 KKISSOZYFAZFHS-LBPRGKRZSA-N 280.299 0.689 0 40 CCAB O=C1c2ccccc2C(=O)N1CCn1cnccc1=O 75104936 VAEIWCSBARKBTH-UHFFFAOYSA-N 269.260 0.540 0 40 CCAB Cc1cc(C)n2c(SCCNCCO)nnc2n1 2638973 SPFFBMUGCFAOIX-UHFFFAOYSA-N 267.358 0.415 0 40 CCAB O=C(NCCc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O 9607517 IWLXTODRWDOAHC-UHFFFAOYSA-N 274.280 0.427 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)NC[C@H]1CCOC1 41378130 WZHQOOAHGKQRDI-SNVBAGLBSA-N 287.319 0.618 0 40 CCAB O=C1SCC[C@@H]1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 101218054 DFOHOUOHNYPTFV-WLRJLXCNSA-N 281.333 0.658 0 40 CCAB CCn1nc(C)c2ncnc(N[C@@H]3CCS(=O)(=O)C3)c21 57312528 JBFWGZWZMOPWII-SECBINFHSA-N 295.368 0.754 0 40 CCAB Cc1ccc(NC(=O)Cn2nc3ccccn3c2=O)nc1 43075605 WTEJHMFQRPFMOS-UHFFFAOYSA-N 283.291 0.838 0 40 CCAB O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 102237145 HTMHCYIBYXFDHW-BJDJZHNGSA-N 258.277 0.744 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ccccc1 1382846 YMHLGFTZWUVELT-MNOVXSKESA-N 264.281 0.827 0 40 CCAB COc1ccc(C(=O)N2CCO[C@@H](C(=O)O)C2)cn1 43701698 CFGXDSILURYGLO-SECBINFHSA-N 266.253 0.016 0 40 CCAB c1ccn2cc(CNc3ccc4nnnn4n3)nc2c1 12531898 IJCYWOMKOMQXMT-UHFFFAOYSA-N 266.268 0.779 0 40 CCAB C[C@H]1CN(Cn2nc3n(c2=O)CCCCC3)C[C@H](C)O1 21958860 ZNSYYDGUOQWBKX-RYUDHWBXSA-N 280.372 0.838 0 40 CCAB CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CC1CCCCC1 58268390 RFPHOSUYPXQLBF-GHMZBOCLSA-N 297.399 0.712 0 40 CCAB CNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O 58289896 VMXSCLIJQIRSNO-UHFFFAOYSA-N 293.279 0.267 0 40 CCAB C[C@@H](Nc1ccccc1CO)C(=O)N1CCOCC1 3346117 SUDGROMWMLUBKN-LLVKDONJSA-N 264.325 0.838 0 40 CCAB c1cnn(CCN2CCO[C@@H](Cn3cccn3)C2)c1 69415294 VYCDJDUOWKUXHR-CYBMUJFWSA-N 261.329 0.481 0 40 CCAB CNC(=O)CNC(=O)c1cc(Br)ccc1O 13012944 PBHKFAKBFHXLQW-UHFFFAOYSA-N 287.113 0.631 0 40 CCAB Cn1cc(CCCOC(=O)c2nccnc2N)cn1 63933483 MOWPIEUWCCAABT-UHFFFAOYSA-N 261.285 0.582 0 40 CCAB O=C(O)[C@@H]1COC(=O)[C@@H]2Cc3ccccc3C(=O)N12 5033484 MDLQFWHVDVJMFD-UWVGGRQHSA-N 261.233 0.064 0 40 CCAB Cc1ccc(NC(=O)C(=O)NCC(=O)N2CCCC2)cc1 14123701 YCKRQUSKLKGZDT-UHFFFAOYSA-N 289.335 0.672 0 40 CCAB Cc1cc(=O)n2nc(Sc3nnc(C)n3N)sc2n1 4575951 YMUCGXKPQPHPFQ-UHFFFAOYSA-N 295.353 0.224 0 40 CCAB O=C(CNc1cc(=O)[nH]c(=S)[nH]1)NCc1ccco1 6982418 ZOEJFWAKCKNYJY-UHFFFAOYSA-N 280.309 0.754 0 40 CCAB CCc1nnc(NC(=O)C2=NN(C)C(=O)CC2)s1 8983872 LMBKGXFKOHVDIL-UHFFFAOYSA-N 267.314 0.647 0 40 CCAB CC(C)[C@H]1OCC[C@@H]1CNC(=O)Nc1ncnn1C 91183006 WNCKHXWHXPXAGO-NXEZZACHSA-N 267.333 0.998 0 40 CCAB CNC[C@@H](O)CN1CCN(c2cccc(C)c2)CC1 19864098 BCGVHRUHUMDEQH-OAHLLOKOSA-N 263.385 0.697 0 40 CCAB CN1N=C(C(=O)N2CCC[C@@H]2Cn2cccn2)CCC1=O 71866309 IZLKAFPFQHLUHT-LLVKDONJSA-N 289.339 0.482 0 40 CCAB O=C(Cn1[nH]c(=O)ccc1=O)N1CCc2sccc2C1 89765118 SCCNXCUMVIJPDC-UHFFFAOYSA-N 291.332 0.183 0 40 CCAB CC(C)c1ccc(C(=O)NC(C)(CO)CO)cn1 97098037 HAWLBMGXCBLTJB-UHFFFAOYSA-N 252.314 0.678 0 40 CCAB C[C@@H](NC(=O)NCCNc1cnccn1)c1nncn1C 89913976 GXYKPSBPLPEWNC-SECBINFHSA-N 290.331 0.077 0 40 CCAB Cc1nnc(CN2CCO[C@@H](CNc3cccnn3)C2)o1 76049886 UNXSALAYKLVLPE-NSHDSACASA-N 290.327 0.481 0 40 CCAB O=C(NC[C@H](O)c1ccccc1F)[C@H]1CCCN1 95097967 ZJIJKWACGDUVJU-NEPJUHHUSA-N 252.289 0.727 0 40 CCAB CCc1nc(CNC(=O)[C@@H]2COCCO2)cs1 78563961 JBZLJPJOBDDLOZ-VIFPVBQESA-N 256.327 0.737 0 40 CCAB Cn1cc(C(=O)N[C@H](C(N)=O)c2ccccc2)ccc1=O 95954195 XUDXAFMMKXREAZ-ZDUSSCGKSA-N 285.303 0.342 0 40 CCAB O=S(=O)(NC1CC1)[C@@H]1CCN(CCc2ccccn2)C1 95973141 TVLLADBYVOUFGB-CQSZACIVSA-N 295.408 0.780 0 40 CCAB CC(=O)NCCNc1cc([C@@H]2CCN2C(C)=O)nc(C)n1 72386945 ZOKQTBXIPWDTGZ-ZDUSSCGKSA-N 291.355 0.626 0 40 CCAB O=C(O)c1nccnc1C(=O)NCCc1ccc(O)cc1 32071672 CPDCVXAQRVOXQH-UHFFFAOYSA-N 287.275 0.853 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)C1(CO)CO 218351234 UOYVWLHGHNNNTM-QWHCGFSZSA-N 284.377 0.867 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1N 218150075 BWXFFAYEROOJEF-QJPTWQEYSA-N 269.322 0.643 0 40 CCAB Cc1cnc(N)c(C(=O)C2CCN(C(=O)CCN)CC2)c1 72373413 RTMOPVLHNXGQFI-UHFFFAOYSA-N 290.367 0.742 0 40 CCAB CCOC(=O)C1=C[C@@H](O[C@H](C)CC)[C@H](NC(C)=O)[C@@H](N)C1 77287096 DVWBSYTVGZEABZ-GJQVQUKXSA-N 298.383 0.895 0 40 CCAB in-vitro COC(=O)CN1CCO[C@H](COc2ccccc2OC)C1 217490637 URJUACRLYMSTOY-LBPRGKRZSA-N 295.335 0.948 0 40 CCAB COc1ccc(CN(C)C(=O)[C@H]2CNCCO2)cc1F 43709307 XSBDDFFJZIQQFP-CYBMUJFWSA-N 282.315 0.781 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)Cc2ccc(Cl)cc2)CCO1 72379573 SGUMBZACWBMFRL-AWEZNQCLSA-N 296.754 0.985 0 40 CCAB COc1ccc(OC)c(-n2c(=O)cc(C(=O)O)[nH]c2=O)c1 222650774 KYETZEYNQVGLMV-UHFFFAOYSA-N 292.247 0.241 0 40 CCAB O=C(Cn1cccc1)NCCCc1cnc2ncnn2c1 225644415 ZVKYDWUDPIVASC-UHFFFAOYSA-N 284.323 0.675 0 40 CCAB CCc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)s1 46620686 CXLXAGAZUBCHSQ-UHFFFAOYSA-N 293.348 0.477 0 40 CCAB CNc1ncc(C2=NO[C@](C)(C(=O)NC(C)C)C2)cn1 226083604 SBDIURHFPGMYQH-ZDUSSCGKSA-N 277.328 0.926 0 40 CCAB COc1ccc(CCS(=O)(=O)c2cnn[nH]2)cc1 195579533 KOWDEMVTLFNOMV-UHFFFAOYSA-N 267.310 0.830 0 40 CCAB Cn1cc(CN[C@H]2CCc3c(ccc(=O)n3C)C2)cn1 96189613 BICSMFUNHCADBE-ZDUSSCGKSA-N 272.352 0.766 0 40 CCAB CC(C)(C)[C@]1(CS(C)(=O)=O)OC[C@H](CO)O1 96531744 ORRIVGVNVWHZTP-WCBMZHEXSA-N 252.332 0.181 0 40 CCAB COCC(=O)N1CCn2c(Cn3cccn3)cnc2[C@@H]1C 96062075 FYZADISRNVKXGF-NSHDSACASA-N 289.339 0.678 0 40 CCAB COC(=O)CNC(=O)c1c[nH]c(=O)c2ccccc12 96114257 WDOQFYMDUFBFRA-UHFFFAOYSA-N 260.249 0.431 0 40 CCAB biogenic O=C(CCO)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1 96220126 QOWVANHBLUYTBR-BXUZGUMPSA-N 292.339 0.031 0 40 CCAB COCC(=O)N1CCC[C@@]2(CCCN2S(C)(=O)=O)C1 96215140 DVISJNACTFVMLD-GFCCVEGCSA-N 290.385 0.049 0 40 CCAB CC1(C)OC[C@H]([C@@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@@H]32)O1 245204955 JWWCLCNPTZHVLF-KGDYZURWSA-N 260.286 0.375 0 40 CCAB CC[C@@H](C(=O)O)N(C)S(=O)(=O)C[C@H]1CCOC1 547910907 ZDKMWAJBPIUHHK-IUCAKERBSA-N 265.331 0.148 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)c2ncccc2C)[C@@H]1O 585287377 ZNDHUKYTPXZTSM-WZRBSPASSA-N 280.324 0.237 0 40 CCAB CCCC(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CCO2)C1 585093702 UDOHVDSGFVDDRL-GFCCVEGCSA-N 298.383 0.651 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CCc2ccco2)CCO1 43700783 FJKUYQJRYKLMAX-JTQLQIEISA-N 253.254 0.524 0 40 CCAB CC(C)NS(=O)(=O)c1cccc(CNC(=N)N)c1 69743592 NYFCHXXNDBIZPT-UHFFFAOYSA-N 270.358 0.356 0 40 CCAB CC(C)[C@H](Nc1cnn(C)c(=O)c1Cl)C(N)=O 95975069 LWWCABBKUIRLQM-QMMMGPOBSA-N 258.709 0.356 0 40 CCAB C[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCOCC1 41248119 VDADBCDYBAJCQW-JTQLQIEISA-N 280.299 0.803 0 40 CCAB Nc1cnn(-c2ncc(N3CCSCC3)cn2)c1 584904594 LUUVQGGAORAXNK-UHFFFAOYSA-N 262.342 0.798 0 40 CCAB CC(C)(CO)[C@H](O)C(=O)NCCC(=O)Cc1ccccc1 199021521 PTVUGLNOPRZQEY-CQSZACIVSA-N 293.363 0.684 0 40 CCAB in-vitro O=C(NCCN1CCCC1)c1cn(CC2CCC2)nn1 1850745796 DKAHJDDXBQIOAP-UHFFFAOYSA-N 277.372 0.904 0 40 CCAB O=C(O)[C@@H]1Cc2nc[nH]c2[C@H](c2ccc3c(c2)OCO3)N1 5067425 PIUONSSETPGSLY-CABZTGNLSA-N 287.275 0.827 0 40 CCAB CN(C)c1ccc(NC(=O)C(=O)NC[C@@H]2CCCO2)cc1 5251579 GDRZLQZKNXIOFU-ZDUSSCGKSA-N 291.351 0.986 0 40 CCAB CN(C[C@H]1Cc2ccccc2CO1)C(=O)[C@@H]1CCC(=O)N1 225787545 BPTPPXBFBGPVSB-KGLIPLIRSA-N 288.347 0.865 0 40 CCAB O=C(CCc1ccccc1)N[C@@H]1C[C@H](O)[C@H](CO)C1 107286907 RMQKWXWPNJWPNF-IHRRRGAJSA-N 263.337 0.867 0 40 CCAB Cc1nc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)co1 1889099142 UHNYJMOUAWBDCA-CYBMUJFWSA-N 279.340 0.806 0 40 CCAB COc1ccc(OC)c(C(=O)N2CCNC(=O)[C@@H]2C)c1 12443731 PQTUKFVPEQCLBS-VIFPVBQESA-N 278.308 0.664 0 40 CCAB O=C(NCc1c(F)cccc1F)C(=O)NC1CC1 10327267 WGHKPJDNNDTPDH-UHFFFAOYSA-N 254.236 0.860 0 40 CCAB CCc1noc(CS(=O)(=O)Cc2nnnn2C2CC2)n1 40106183 RKQALVKQOQVIAN-UHFFFAOYSA-N 298.328 0.068 0 40 CCAB CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100150948 CHJPNVLGYGRHOY-UWVGGRQHSA-N 287.275 0.067 0 40 CCAB CCCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 119619 KGJAHHJHXOUCQQ-UHFFFAOYSA-N 291.355 0.444 0 40 CCAB O=S(=O)(NCCn1ccnc1)c1ccc2c(c1)CCO2 40461041 GWTSKOFIJJMSRU-UHFFFAOYSA-N 293.348 0.797 0 40 CCAB CS(=O)(=O)NCCCNC(=O)[C@H]1CC=CCC1 40497045 PLPVMQAHNBAYNF-JTQLQIEISA-N 260.359 0.398 0 40 CCAB O=S1(=O)CCN([C@@H](CCO)c2ccsc2)CC1 20390576 KNJSDLVBOBVYHB-NSHDSACASA-N 275.395 0.902 0 40 CCAB Cc1ncsc1C(=O)N1CCN(C(=O)N(C)C)CC1 40534076 LJUWLPPGBZNVIU-UHFFFAOYSA-N 282.369 0.891 0 40 CCAB OCCN1CCN(C[C@H](O)c2ccc(F)c(F)c2)CC1 51091358 NNIKXIMNTRZFIP-AWEZNQCLSA-N 286.322 0.608 0 40 CCAB CC1=CC(=O)N(CCNC(=O)c2ccncc2)C1=O 287743 SPXCTGKUQYXPDB-UHFFFAOYSA-N 259.265 0.127 0 40 CCAB NC(=O)CSC1=N[C@H]2C=Cc3nsnc3[C@H]2N1 6613366 VUWFSIGZWLMWLZ-FFWSUHOLSA-N 267.339 0.152 0 40 CCAB COc1ccc(OC)c(N2C[C@H](C(N)=O)CC2=O)c1 8266943 KVWMFICFWCHVKN-MRVPVSSYSA-N 264.281 0.542 0 40 CCAB Cc1cccc2ncn(C[C@@H]3CNCCO3)c(=O)c12 32533125 PCAQYVCTGLVRAJ-NSHDSACASA-N 259.309 0.693 0 40 CCAB COc1cccc(C[C@@H](C(=O)O)n2nnnc2C)c1 32628341 DWCFCECCPNDJCB-NSHDSACASA-N 262.269 0.859 0 40 CCAB in-vitro O=C1O[C@@H](C(=O)NC2=NCCS2)Cc2ccccc21 23124184 DIYSMJNLIZSBJM-SNVBAGLBSA-N 276.317 0.987 0 40 CCAB COc1cccc(OC)c1NC(=O)CN1CCN(C)CC1 22585578 CGAYXHPCVSHJIU-UHFFFAOYSA-N 293.367 0.890 0 40 CCAB S=c1[nH]nc(N2CCOCC2)n1C[C@H]1CCCO1 12505166 PPRYRQSBWFHMST-SECBINFHSA-N 270.358 0.956 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CCO1 43700517 OSLCUNMQIIZKTQ-RYUDHWBXSA-N 293.275 0.138 0 40 CCAB CC(C)(NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(N)=O 57050837 GOZUFYPTHSRCPT-SNVBAGLBSA-N 289.335 0.420 0 40 CCAB CNC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 57318503 RVMCTLDIILESSF-LBPRGKRZSA-N 277.368 0.952 0 40 CCAB COc1ccc(C)cc1[C@@H](O)CN1CCN(CCO)CC1 57610104 GZDMHRBLQHHYPL-HNNXBMFYSA-N 294.395 0.647 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)N[C@@H](C(C)C)C2=O)no1 8325479 WECFPKUWPCPSRV-JTQLQIEISA-N 280.284 0.498 0 40 CCAB Cc1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1 12897835 ABJQNQPZKAACTE-UHFFFAOYSA-N 273.292 0.874 0 40 CCAB Cn1cc(C(=O)NCCCO)c(=O)c2cc(F)ccc21 22236157 KOAAOQDIJJJGQJ-UHFFFAOYSA-N 278.283 0.790 0 40 CCAB COc1ccc(C(=O)NCCNC(=O)NC2CC2)cc1 48684830 FACXTOCYXTXLQY-UHFFFAOYSA-N 277.324 0.887 0 40 CCAB C[C@@H](OC(=O)CCn1c(=O)oc2ccccc21)C(N)=O 7621990 WOOYTTNHYXVQQB-MRVPVSSYSA-N 278.264 0.402 0 40 CCAB Cc1cc(=O)n2nc(NC(=O)CSC(=N)N)sc2n1 4599575 BBMZNONPBQULEC-UHFFFAOYSA-N 298.353 0.025 0 40 CCAB CNC(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1 8154869 QYNWKKHEXLLYAW-UHFFFAOYSA-N 291.336 0.895 0 40 CCAB CC(C)(C)OC(=O)N1CCO[C@]2(CNCCOC2)C1 91303535 UKHJZGXMSBYRMO-CYBMUJFWSA-N 272.345 0.612 0 40 CCAB in-vitro CN1C[C@@H](NC(=O)C2=NO[C@@H](c3ccccc3)C2)CC1=O 69590988 RWQUAPQFQRKTJG-WCQYABFASA-N 287.319 0.851 0 40 CCAB CN1CCO[C@H](CNCCOCC(F)(F)F)C1 69601409 IRRNDLMIIQOOQW-SECBINFHSA-N 256.268 0.486 0 40 CCAB CN1N=C(C(=O)N2CCC[C@H](n3ccnc3)C2)CCC1=O 69778504 CXLXNBLGXOECLR-NSHDSACASA-N 289.339 0.655 0 40 CCAB Cc1noc(CN(C)CC2CCN(C[C@H](C)O)CC2)n1 69773138 RGQUYMJVEIYWOQ-NSHDSACASA-N 282.388 0.903 0 40 CCAB CC[C@H](C)S(=O)(=O)NC(=O)CCn1cccn1 96010448 ZYZIMDXUOBZYMJ-VIFPVBQESA-N 259.331 0.518 0 40 CCAB C[C@H](C(=O)Nc1cccc(F)c1)[S@@](=O)CCO 97046686 CHELYLYGKVPKFM-CQLKUDPESA-N 259.302 0.894 0 40 CCAB O=C1OCC[C@H]1NC[C@@H]1CCCN1c1cccnn1 71859879 ITVXMQHTEMZERK-WDEREUQCSA-N 262.313 0.351 0 40 CCAB O=C(O)CCCNC(=O)Cc1ccccc1C(=O)O 72324537 BMEBXDMTMSTGSR-UHFFFAOYSA-N 265.265 0.908 0 40 CCAB biogenic C[C@@H]1C[C@@H]1C(=O)N1CCN(Cc2cc(=O)c(O)co2)CC1 75771368 DHYBPVWTKOVHIC-PWSUYJOCSA-N 292.335 0.646 0 40 CCAB O=C(NC1CC1)[C@H]1CCCN(CC(=O)N2CCCCC2)C1 84544086 BLWJRTQPYUDYPB-ZDUSSCGKSA-N 293.411 0.990 0 40 CCAB CCOCCCC(=O)N1CCN2C(=O)CC[C@H]2C1 95451986 IFQYCOCYKVYNMW-NSHDSACASA-N 254.330 0.636 0 40 CCAB CCNC(=O)CNC(=O)Nc1cnn(C(C)C)c1 84791002 QAPDDKVPPWZPKU-UHFFFAOYSA-N 253.306 0.722 0 40 CCAB COCc1nc(C(=O)N[C@@H]2CCN(C)C2=O)cs1 78844987 YPQXEKCVWIEBQX-SSDOTTSWSA-N 269.326 0.250 0 40 CCAB COC[C@@H](O)CN(C)C[C@H](O)c1ccc(F)cc1 89340104 FWXKOSUEYPFCKF-STQMWFEESA-N 257.305 0.798 0 40 CCAB CCn1nccc1CNCCCN1CCOCC1 125077950 BIFNMIVWOGRPAG-UHFFFAOYSA-N 252.362 0.715 0 40 CCAB CN1C(=O)Cc2cc(OCC(=O)N3CCOCC3)ccc21 72239324 MZGFQGHNWCGBHB-UHFFFAOYSA-N 290.319 0.443 0 40 CCAB COCC(=O)N1CCC2(CC1)CCN(CC1CC1)C2=O 96046887 WWGVVLOTXPQLAH-UHFFFAOYSA-N 280.368 0.884 0 40 CCAB Cc1cc(O)n2nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)nc2n1 95190830 HTGFVSQWLFDGFR-DTORHVGOSA-N 299.290 0.594 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(C)cc1 96525225 GGSPFSFJGRUMBT-NEPJUHHUSA-N 257.355 0.790 0 40 CCAB CN1CCOCC12CCN(C(=O)N1CCCC1)CC2 96074710 DCRAASHRWLMIQS-UHFFFAOYSA-N 267.373 0.999 0 40 CCAB CCO[C@@H]1CSC2(C1)CN(S(=O)(=O)N(C)C)C2 247975703 WBTIWQLTICHGJI-VIFPVBQESA-N 280.415 0.389 0 40 CCAB O=C(CO)N1CCC2(CC1)CO[C@H](Cc1cnccn1)C2 257209351 BQBHHCUOEYZDRH-CYBMUJFWSA-N 291.351 0.409 0 40 CCAB COc1cccc(F)c1CN1CCO[C@](C)(C(N)=O)C1 257230855 GEEKPUNLUWYRSK-AWEZNQCLSA-N 282.315 0.911 0 40 CCAB CC(=O)N1CCN[C@H](C(=O)Nc2ccc(F)cc2)C1 257279105 OFAMDHMMAWILSP-LBPRGKRZSA-N 265.288 0.585 0 40 CCAB Cc1nc(O)cc([C@@H]2COCCN2Cc2nccn2C)n1 257262656 LMGRUOOCKACQMY-LBPRGKRZSA-N 289.339 0.798 0 40 CCAB CNCC(=O)N1CCC[C@@H]1c1nccc(CN(C)C)n1 257234326 GTAFLPYIARNRTP-GFCCVEGCSA-N 277.372 0.421 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](CC(=O)CCO)C(=O)O 1384456069 BKWJHUDFPLJFIC-QMMMGPOBSA-N 261.274 0.306 0 40 CCAB CNC(=O)C[C@@H]1CN(Cc2ccccn2)Cc2ccnn21 585113087 ZHBVDQFJPRUICT-CQSZACIVSA-N 285.351 0.971 0 40 CCAB CO[C@H]1CN(Cc2cc[nH]n2)C[C@@H]1CC(=O)N(C)C 585275611 HIZWKJRMGIPECN-JQWIXIFHSA-N 266.345 0.335 0 40 CCAB Cc1noc(C)c1CNC(=O)C[C@@H]1CCS(=O)(=O)C1 65516382 ATOIYRVDPQJWDX-JTQLQIEISA-N 286.353 0.732 0 40 CCAB Cc1cc(C)n(CCNC(=O)c2cnn3c2OCCC3)n1 90626841 WPLLEBXKLFVBAR-UHFFFAOYSA-N 289.339 0.909 0 40 CCAB CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2 13995569 ACMDGSPYWCWTNH-SSDOTTSWSA-N 270.310 0.704 0 40 CCAB NC(=O)C(=Cc1ccc(Br)cc1)C(N)=O 5944731 WCVVMIJDOYSOPH-UHFFFAOYSA-N 269.098 0.803 0 40 CCAB C[C@@H](O)CN[C@H](CC(=O)Nc1cccc(O)c1)C(=O)O 5257882 PRQGGXQGNROMAO-LDYMZIIASA-N 282.296 0.144 0 40 CCAB Cc1occc1C(=O)NN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 13139182 IXLCLBNAMNDOBU-CKIJPRSSSA-N 290.275 0.395 0 40 CCAB Cc1ccc2[nH]cc(NC(=O)NCCO)c(=O)c2c1 13565931 KTXJJDICDXLOEP-UHFFFAOYSA-N 261.281 0.950 0 40 CCAB Cn1ccc(NC(=O)CN2CCC[C@@H](N3CCCC3)C2)n1 19656184 KXQPVMBFBHUVPY-CYBMUJFWSA-N 291.399 0.919 0 40 CCAB CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 5662799 MUFXDFWAJSPHIQ-JIMOISOXSA-N 294.351 0.878 0 40 CCAB endogenous,in-man O=C(CN1CCC[C@H](CO)C1)NCc1ccco1 15260726 JPGLEJGIUUKCMS-NSHDSACASA-N 252.314 0.600 0 40 CCAB Clc1cnn(CC2CN(CCn3ccnn3)C2)c1 1849467372 LBPYAGHXFUTKKH-UHFFFAOYSA-N 266.736 0.760 0 40 CCAB O=C(NCC1(OCCO)CCSCC1)C1CC1 888107083 YRFRGMJXIOICLY-UHFFFAOYSA-N 259.371 0.787 0 40 CCAB CCc1nnc2ccc(N3C[C@@H]4CNC[C@H]4C3)nn12 2086846619 ZXLJDLKEDAGERU-UWVGGRQHSA-N 258.329 0.342 0 40 CCAB CC(=O)NCc1nnnn1-c1ccc(Cl)cc1 10593804 DKZOULKCBMBLAC-UHFFFAOYSA-N 251.677 0.952 0 40 CCAB O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1ccn[nH]1 225803055 JZWPZSAUBUVQFJ-UHFFFAOYSA-N 286.251 0.078 0 40 CCAB Cc1cc2ncc(C(=O)N3CC(C(=O)O)C3)c(C)n2n1 71172608 DMSCGSURMHRAEK-UHFFFAOYSA-N 274.280 0.503 0 40 CCAB CC(C)N1C[C@H](C(=O)NCCc2ccccn2)CC1=O 40073995 JHVLMBZDBLANEY-GFCCVEGCSA-N 275.352 0.997 0 40 CCAB CC(C)(C)N1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100001858 CUCXFTMLQYBTDM-NMSKTSORSA-N 251.282 0.652 0 40 CCAB COC(=O)CNC(=O)[C@@H](C)Oc1ccc(F)cc1 30691990 IQMSUWIICJVJHP-MRVPVSSYSA-N 255.245 0.882 0 40 CCAB Cc1nc(O)cc(=O)n1-c1cc[nH]c(=N)c1Cl 1857794954 ZRECRVPNXGDEGK-UHFFFAOYSA-N 252.661 0.707 0 40 CCAB CCCn1nc(C(=O)N2C[C@H](C)OC[C@@H]2C)ccc1=O 45445446 UQAFJXMNGVLOOY-QWRGUYRKSA-N 279.340 0.903 0 40 CCAB O=C1Nc2ccc(S(=O)(=O)NCCO)c3cccc1c23 2494770 HVGIZYVNCXVGDJ-UHFFFAOYSA-N 292.316 0.676 0 40 CCAB C[C@@H](Cn1cncn1)NC(=O)Cn1cc2ccccc2n1 20323695 ZGTSDAICIMHBTP-NSHDSACASA-N 284.323 0.833 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc(F)cc1 4121652 PTRCHJYTVZWXFU-OXJKWZBOSA-N 289.262 0.631 0 40 CCAB COc1cc(OC)c(OC)cc1CNn1nnnc1N 7601975 VKOWMDRLNGBMOJ-UHFFFAOYSA-N 280.288 0.025 0 40 CCAB CCCc1noc(CN2C(=O)N[C@]3(CCSC3)C2=O)n1 29352806 UJUIQEYZQNAKGU-LBPRGKRZSA-N 296.352 0.950 0 40 CCAB O=C(NC[C@@H]1CCCN1)c1cccc2c1OCCO2 53254247 GKZQVWCETDBHGS-JTQLQIEISA-N 262.309 0.940 0 40 CCAB CCc1noc(C)c1C(=O)N[C@@H]1CCS(=O)(=O)C1 52603180 VXKHSUJJZCHLGK-MRVPVSSYSA-N 272.326 0.462 0 40 CCAB CCS(=O)(=O)N1CC[C@]2(C[C@@H](n3cnnc3)CO2)C1 107226728 YUJXBICQKZTQPO-MNOVXSKESA-N 286.357 0.034 0 40 CCAB CCCCN(C)S(=O)(=O)N[C@H](C(N)=O)c1ccccc1 46799026 DKAPGFGHTODHGD-LBPRGKRZSA-N 299.396 0.779 0 40 CCAB Cc1ccnc(SCC(=O)N2CCC(C(N)=O)CC2)n1 553519 SSRSZLUKAGDWNJ-UHFFFAOYSA-N 294.380 0.601 0 40 CCAB CC(=O)Oc1ccccc1/C=c1\sc2ncnn2c1=O 27642555 JAPCLBGLYCOTIK-WDZFZDKYSA-N 287.300 0.624 0 40 CCAB Cc1ccc([C@@](C)(O)CNS(=O)(=O)c2cnn(C)c2)o1 89652388 GGBKKVFMYNAPDS-LBPRGKRZSA-N 299.352 0.508 0 40 CCAB CN(C)C(=O)NCCNS(=O)(=O)c1ccccc1 106169273 CLMJTEIAFULLQA-UHFFFAOYSA-N 271.342 0.236 0 40 CCAB Cn1ccc(C(=O)NCc2cccc(C(N)=O)c2)cc1=O 25334305 ZCHXUQCKBZXMGF-UHFFFAOYSA-N 285.303 0.414 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Oc1ccc(CC(=O)OC)cc1 58046892 GXZVLJKJGSWLIZ-VIFPVBQESA-N 294.307 0.625 0 40 CCAB C[C@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)CCO1 44892780 XORXOJLLXYJNKZ-JTQLQIEISA-N 273.296 0.523 0 40 CCAB O=C(NCCO)C(=O)NCC1(c2ccccc2)CCCC1 2385226 YHSUOSLOFAEVBM-UHFFFAOYSA-N 290.363 0.723 0 40 CCAB O=C1CC[C@H](C(=O)N=c2[nH]c3ccccc3[nH]2)CN1 48272654 SRPHDXRFZFBGCQ-QMMMGPOBSA-N 258.281 0.450 0 40 CCAB C[C@@H]1CCCN(CCNC(=O)Cn2cccn2)C1 48355800 TWSLYBUOARLOPS-GFCCVEGCSA-N 250.346 0.731 0 40 CCAB CS(=O)(=O)NCCSc1ncn(-c2ccccc2)n1 70018723 WXQXKERIERDQBM-UHFFFAOYSA-N 298.393 0.909 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)[C@@H]1CC(=O)N(C)C1 69350255 MHAXEKDGNNRZJA-NXEZZACHSA-N 250.298 0.805 0 40 CCAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1O 5078177 UGBMKHOPVXBYTQ-ZETCQYMHSA-N 266.253 0.393 0 40 CCAB COC(=O)C[C@@H](NS(C)(=O)=O)c1cccs1 70249182 NQWJRHNTWWSBHN-SSDOTTSWSA-N 263.340 0.902 0 40 CCAB O[C@H](CN1CCOCC1)Cn1nnc(-c2ccccc2)n1 65590908 DVPGJFKZBWFIMC-CYBMUJFWSA-N 289.339 0.033 0 40 CCAB c1cnn(C[C@H]2CCCN2Cc2nnnn2C2CC2)c1 69780256 ODXJXIICUKYWHP-GFCCVEGCSA-N 273.344 0.869 0 40 CCAB CCNC(=O)c1ccccc1N(C)S(C)(=O)=O 6954087 UWOHODARSCGBFR-UHFFFAOYSA-N 256.327 0.832 0 40 CCAB O=C(Cc1noc2ccccc12)NCCN1CCOCC1 15674987 DSFHMXYUFPNCKA-UHFFFAOYSA-N 289.335 0.819 0 40 CCAB C[C@@]1(c2ccccc2)NC(=O)N(CCC(N)=O)C1=O 8747761 SKURXORWTFRHFJ-ZDUSSCGKSA-N 261.281 0.329 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)[C@@H](C)n2cncn2)no1 76043886 VCKNWMBHMKCCPB-SCZZXKLOSA-N 276.300 0.894 0 40 CCAB Cn1cc(CCC(=O)N2CCC[C@@H](n3cncn3)C2)cn1 72272139 AYZZPQBFPBVNFV-CYBMUJFWSA-N 288.355 0.808 0 40 CCAB Cc1n[nH]cc1CNC[C@@H]([C@H]1CCOC1)N1CCOCC1 97159503 WQIFYWIFRIPBRH-ZFWWWQNUSA-N 294.399 0.545 0 40 CCAB CCO[C@@H](C)C(=O)NCc1nnc(C(C)C)n1C 97114717 LHAIZODFODAVHR-VIFPVBQESA-N 254.334 0.980 0 40 CCAB COC(=O)[C@@H]1CS(=O)(=O)CCN1C[C@H]1CC=CCC1 97165676 LICIOVMCZNFYBV-RYUDHWBXSA-N 287.381 0.615 0 40 CCAB C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CCCCCC1 25408362 GCZKGUYTRVPUHI-OLZOCXBDSA-N 281.400 0.975 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@H]1COc2ccccc2C1 88375092 KLNYXRIGDQETMV-NEPJUHHUSA-N 291.303 0.550 0 40 CCAB C[C@@]1(C(N)=O)CN(CCOc2ccc(F)cc2)CCO1 72379642 MAOYSMDBBJAYDC-AWEZNQCLSA-N 282.315 0.781 0 40 CCAB NC[C@@H](CO)[C@@H](c1ccccc1)N1CCOCC1 72210333 HJAGJAWCAVQKIM-UONOGXRCSA-N 250.342 0.627 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 44867014 WQWOMEUOPBKSCD-LLVKDONJSA-N 298.364 0.504 0 40 CCAB CCc1noc(-c2ccc3nn(CC(=O)O)c(=O)n3c2)n1 96530627 FMVKHWIUGHTXPU-UHFFFAOYSA-N 289.251 0.193 0 40 CCAB Cn1ccnc1N1CCN(C(=O)[C@@H]2CCCOC2)CC1 96436898 OFERWNRFSWISJF-GFCCVEGCSA-N 278.356 0.495 0 40 CCAB CCn1nc(C)cc1C(=O)N1CCCS1(=O)=O 96402833 GNCWTOBMDMKSAX-UHFFFAOYSA-N 257.315 0.387 0 40 CCAB Cc1cc(CCC(=O)O)nc([C@@H]2CCCN2CCO)n1 257264882 LWIXSNRLCULSMJ-LBPRGKRZSA-N 279.340 0.931 0 40 CCAB O=C(c1cc[nH]n1)N1CCOC[C@H]1CCc1cnccn1 257269708 MRBAHFPPXVLBIU-GFCCVEGCSA-N 287.323 0.674 0 40 CCAB CNC(=O)C1CCN(C(=O)c2ccn(C)n2)CC1 257210640 BVOFCSACHXVEEF-UHFFFAOYSA-N 250.302 0.018 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2ccccn2)CC1 264470461 RPLIODUVAJVIEJ-CYBMUJFWSA-N 293.367 0.237 0 40 CCAB CC(=O)NCc1ccc(C(=O)NCC2(C)OCCO2)cc1 95432299 NPFHSHWOEVHISI-UHFFFAOYSA-N 292.335 0.816 0 40 CCAB CC(C)NC(=O)NC(=O)CSc1ncccn1 6376386 LQGJPFYHBQBEAN-UHFFFAOYSA-N 254.315 0.803 0 40 CCAB NS(=O)(=O)c1cc(Cl)c(NC(=O)CO)c(Cl)c1 6590277 JLCQVRNZVFTJPF-UHFFFAOYSA-N 299.135 0.572 0 40 CCAB CCOC(=O)[C@H]1[C@@H](CCCCO)CC(=O)C[C@@]1(C)C(N)=O 5004272 NZNQCKYUHRBTAI-JVLSTEMRSA-N 299.367 0.799 0 40 CCAB CCc1nn(CC(N)=O)c(=O)c2cc3occc3n12 12115455 JEXIXXVXGGCGIC-UHFFFAOYSA-N 260.253 0.290 0 40 CCAB Cc1cc(-c2cc(N)c(=O)n([C@H](C)C(N)=O)n2)c(C)o1 12183714 KBJJLHJZPFEXHI-SSDOTTSWSA-N 276.296 0.749 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)N1CCN2CCC[C@H]2C1 12357942 PIXHBIQSNUIOND-VIFPVBQESA-N 278.312 0.039 0 40 CCAB O=C(N[C@@H]1CCCN(CCn2ccnn2)C1)C1CC1 1889077177 AMFCBGOURWGVBD-GFCCVEGCSA-N 263.345 0.269 0 40 CCAB COC(=O)c1cc(NCC(=O)NC(N)=O)ccc1Cl 29942617 ZANYGGBTLBXYSY-UHFFFAOYSA-N 285.687 0.733 0 40 CCAB Cn1c(-c2cccs2)nn(CCNC(=O)C2CC2)c1=O 36708581 RYHJJWDJKCAGLF-UHFFFAOYSA-N 292.364 0.837 0 40 CCAB CCC[C@H](NCC(=O)N1C[C@@H](C)O[C@H](C)C1)C(=O)O 36839502 DUISVLDVEQMUAS-MXWKQRLJSA-N 272.345 0.465 0 40 CCAB O=C(c1ccc2[nH]ccc2c1)N1CC(N2C(=O)COC2=O)C1 238811275 AJHCKDRVCTUWFL-UHFFFAOYSA-N 299.286 0.971 0 40 CCAB CCc1ccccc1S(=O)(=O)N1CCO[C@H](C(=O)O)C1 564179233 ZZHOTFMPCHYOSL-NSHDSACASA-N 299.348 0.723 0 40 CCAB COC(CNC(=O)c1ccc(O[C@H]2CCOC2)nc1)OC 225707551 HTRJTDMLPPZQEM-NSHDSACASA-N 296.323 0.598 0 40 CCAB O=C1CC[C@H]2C(=O)N(CC(=O)N3CCCCC3)C(=O)[C@H]2C1 100113099 YQAWLSICKQKWLR-NEPJUHHUSA-N 292.335 0.353 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCc2ccccc21 43229114 YZMAYHYEGHFLAA-LLVKDONJSA-N 280.349 0.946 0 40 CCAB O=C(CC[C@@H]1NC(=O)NC1=O)Nc1cccc(F)c1 24978921 FKRJZTJZXWHARI-VIFPVBQESA-N 265.244 0.752 0 40 CCAB Nc1nc(N)c2nn(-c3ccc(C(=O)O)cc3)nc2n1 1705421 KVXBIHJXRSJPIE-UHFFFAOYSA-N 271.240 0.073 0 40 CCAB in-vitro CN(C)C(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)N(C)C 1763797 BNQJAUKWYOQXJB-USZNOCQGSA-N 250.342 0.991 0 40 CCAB CC1(C)O[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)C(=O)[C@H]2O1 4543667 QSRFRZJIRAOQSJ-NEPJDUFXSA-N 258.270 0.583 0 40 CCAB NC(=O)NC(=O)/C=C/C(=O)OCCc1ccccc1 4691942 MQSZERDEZYCQCR-VOTSOKGWSA-N 262.265 0.523 0 40 CCAB CCOC(=O)[C@H](C)CNS(=O)(=O)N(C)CC(C)C 95465763 GJGLKKREBKSEPE-SNVBAGLBSA-N 280.390 0.608 0 40 CCAB CN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O 105913123 SCMJJDMOJDNXAP-NWDGAFQWSA-N 255.339 0.276 0 40 CCAB CC(=O)NCCCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 44707264 WUBBMYWVGDPTLD-QMTHXVAHSA-N 292.335 0.857 0 40 CCAB COc1cc(CNC2=NCCN2)cc(OC)c1OC 58245837 SIDYVWVUQVZAKR-UHFFFAOYSA-N 265.313 0.761 0 40 CCAB C[C@H]1CN(C(=O)Cn2cnc3sccc3c2=O)CCO1 10620509 YHHJFHFZWFJFLM-VIFPVBQESA-N 293.348 0.705 0 40 CCAB Cc1nn(C)c2cnn(CCNC(=O)[C@@H]3CCCO3)c12 57279803 GAYCPNKMJWVBKN-NSHDSACASA-N 277.328 0.373 0 40 CCAB COC(=O)[C@](O)(NC(=O)c1ccccc1F)C(F)(F)F 2311814 NYPBARIZRPQQCT-SNVBAGLBSA-N 295.188 0.979 0 40 CCAB Cc1nn(CCO)c(C)c1CNCCn1cccn1 75123377 DDLJIIDLATVXBG-UHFFFAOYSA-N 263.345 0.479 0 40 CCAB Cc1cc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)on1 37143311 WLRBASKGSOIXGR-JTQLQIEISA-N 258.299 0.290 0 40 CCAB CCOCC(=O)NCCn1ncc2c1c(C)nn2C 57279780 PULAYCWPIQCJSV-UHFFFAOYSA-N 265.317 0.231 0 40 CCAB CCCn1cnc(S(=O)(=O)N[C@@H](C(N)=O)C(C)C)c1 89960731 JMLTWLOBZIOOBV-SNVBAGLBSA-N 288.373 0.081 0 40 CCAB C[C@@H](C(=O)N[C@](C)(C(=O)O)c1ccccc1)n1cncn1 52878820 WRGYFCLWXHYGJQ-HZMBPMFUSA-N 288.307 0.955 0 40 CCAB Cc1nc2c(N(C)Cc3ccnn3C)nc(N)nc2n1C 57279151 USYKHVUSNMVZBC-UHFFFAOYSA-N 286.343 0.624 0 40 CCAB CNC(=O)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 3423597 CMUWIJAYOPDUOA-UHFFFAOYSA-N 294.702 0.449 0 40 CCAB CCCN1CCN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)CC1 48654118 UGXAQCPRSXFQPE-LBPRGKRZSA-N 279.384 0.552 0 40 CCAB C[C@@H](O)CNC(=O)Nc1ccc(N2CCOCC2)nc1 49204107 JOKGSKZNWJXAEH-SNVBAGLBSA-N 280.328 0.421 0 40 CCAB CC(C)(C)CCN1CCN(C(=O)c2cn[nH]n2)CC1 65517221 FGKPGPOCZHLGIF-UHFFFAOYSA-N 265.361 0.999 0 40 CCAB COC(=O)c1cc2c(=O)n(CC(=O)O)ccc2nc1C 20295429 CGBPHSJSKVAIFU-UHFFFAOYSA-N 276.248 0.576 0 40 CCAB NC(=O)[C@H]1C[C@@H](O)CN1Cc1ccc(Cl)cc1 65624728 PQNQJUVWNCQEJF-GHMZBOCLSA-N 254.717 0.761 0 40 CCAB CCc1ccsc1C(=O)NC[C@](C)(O)C(=O)O 90275867 QSZPTPZXOLQZSW-NSHDSACASA-N 257.311 0.876 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)C3=COCCC3)CCO2)n1 83829750 FQADJASKINKQGM-NSHDSACASA-N 292.339 0.961 0 40 CCAB CC(=O)NCCNS(=O)(=O)c1ccc(Cl)nc1 16085153 CUMAAQFGXKMZKR-UHFFFAOYSA-N 277.733 0.149 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc(C(N)=O)cc2)C[C@H](C)O1 16725734 LLZYHPGDTFGZAO-UWVGGRQHSA-N 298.364 0.583 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)OCC(=O)c1ccc(S(N)(=O)=O)cc1 95954536 ZWBCMGFLLYVTTM-KCJUWKMLSA-N 297.332 0.716 0 40 CCAB CCOCCN1CCN([C@H](C)C(=O)NC(C)(C)C)CC1 69696375 BJINDAUPWSWVAR-CYBMUJFWSA-N 285.432 0.944 0 40 CCAB CCOC[C@@H](O)CN1CCC[C@H](c2ccn[nH]2)C1 72282486 DZIBZSDWOXKWTI-RYUDHWBXSA-N 253.346 0.987 0 40 CCAB O=S(=O)(C[C@H]1CC1(Cl)Cl)c1ncn[nH]1 9142803 ALCHFSBESHECBC-SCSAIBSYSA-N 256.114 0.772 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)CN(C)C3CC3)CCO2)n1 72300376 ATXINCWCEIJOAO-LLVKDONJSA-N 279.344 0.107 0 40 CCAB Cc1cc(NC(=O)CN2CCn3ccnc3C2)on1 97201288 VXZXKKNBLATWMQ-UHFFFAOYSA-N 261.285 0.634 0 40 CCAB CNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1 20735971 LXXPEKPUOUSFNH-UHFFFAOYSA-N 277.236 0.737 0 40 CCAB CC1(C)O[C@@H]([C@H](O)C(=O)O)[C@H]([C@H]2COC(C)(C)O2)O1 33800430 HUQQXZFRCUIDQI-XGEHTFHBSA-N 276.285 0.104 0 40 CCAB O=C(N[C@@H]1CCCNC1)c1cccc2c1OCCO2 36330512 PREHOFXSYLVIBX-SNVBAGLBSA-N 262.309 0.940 0 40 CCAB O=C(NC1CC1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1 70816528 TYPCIODFZQOPBJ-UHFFFAOYSA-N 288.303 0.766 0 40 CCAB CCN1CCC[C@H](NC(=O)N[C@@H](C)C(=O)N(C)C)C1 189979614 WMKRAOUPSVOTDW-QWRGUYRKSA-N 270.377 0.247 0 40 CCAB O=c1cc2c(n[nH]1)-c1cnc(N3CCCC3)nc1CC2 72397466 QQAFQQCIFPBFCB-UHFFFAOYSA-N 269.308 0.926 0 40 CCAB CC(C)(C)[C@@H](O)CCNC(=O)C(=O)NCC(F)(F)F 75157844 YCQKLKQONTYZLZ-ZETCQYMHSA-N 284.278 0.578 0 40 CCAB CC(=O)c1cccc(OC[C@H](O)CN(C)CCO)c1 68048419 LXNNBBSFDGDZCR-CYBMUJFWSA-N 267.325 0.553 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(Cc3nccn3C)CC[C@H]21 96082296 MKEJJHCZKRUGQL-KGLIPLIRSA-N 292.383 0.632 0 40 CCAB C/C(=C\C(=O)N1CCO[C@@H](C(N)=O)C1)c1cccc(F)c1 96405444 KLTJABCOCIPUDR-UTSBKAFOSA-N 292.310 0.942 0 40 CCAB O=C(NCc1nc2ccccc2[nH]1)c1ccn2nnnc2c1 96230975 TWFNSTHZVWFUSY-UHFFFAOYSA-N 293.290 0.931 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@H]1CCCC2(CNC2)O1 96051009 UMKIFMXAOUOLDK-GHMZBOCLSA-N 254.330 0.193 0 40 CCAB COc1cccc([C@H](N)c2n[nH]c(Cn3cncn3)n2)c1 95533546 VOZAOVURDMGOKT-LBPRGKRZSA-N 285.311 0.501 0 40 CCAB CC(=O)[C@](Cl)(I)S(C)(=O)=O 96518254 LXYIQLCPDHRPEL-BYPYZUCNSA-N 296.513 0.948 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(c3ccccn3)C2)C1 96202675 JQGCFCIZGSHMRB-UHFFFAOYSA-N 281.381 0.943 0 40 CCAB O=C(N[C@H]1CC[S@@](=O)C1)c1cccc(-n2cccn2)n1 96449904 LOPKXWBRJADUCG-FVINQWEUSA-N 290.348 0.518 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CN)C(=O)O)cc1 242538697 JCGXZSDWZYIQHX-YRGRVCCFSA-N 297.376 0.789 0 40 CCAB C[C@@]1(C(N)=O)CN(Cc2ccc3c(c2)OCCO3)CCO1 257307962 TUWUQRKDOCUUQY-HNNXBMFYSA-N 292.335 0.534 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@H]1O 257340515 ZGMMRGSWLPJZBR-NXEZZACHSA-N 268.338 0.378 0 40 CCAB COCc1nnc(C2CCN([C@H]3COC[C@@H]3O)CC2)o1 257313797 UUEIELZHDFPAID-QWRGUYRKSA-N 283.328 0.155 0 40 CCAB OC[C@@]12CC[C@@](CO)(CC13OCCO3)C1(C2)OCCO1 642882946 YACIEPPAHPOXGV-RYUDHWBXSA-N 286.324 0.018 0 40 CCAB NC(=O)CCN1CC[C@](O)(COc2ccc(F)cc2)C1 585269559 YUMOTCQNOPHVEI-CQSZACIVSA-N 282.315 0.517 0 40 CCAB COCC(=O)N1CC(F)(F)C[C@@]2(CCNC2=O)C1 585093341 QGEYKMZNUVIXLL-JTQLQIEISA-N 262.256 0.007 0 40 CCAB CN1CCN(c2cnn(C)c(=O)c2Br)CC1 28114918 AFEDGOLZVGGMCH-UHFFFAOYSA-N 287.161 0.295 0 40 CCAB NCC(=O)N(C[C@@H]1COc2ccccc2O1)C1CC1 79421468 QEKMLNOFSLUDAY-LLVKDONJSA-N 262.309 0.776 0 40 CCAB CC(=O)N1CCN([C@H]2CN(Cc3ccno3)C[C@@H]2C)CC1 89937290 JSMGUDKQBRPVMS-WFASDCNBSA-N 292.383 0.659 0 40 CCAB O=c1/c(=C/c2ccc3c(c2)OCO3)sc2n1CCN=2 3072118 VUWGBSIKENEPII-WDZFZDKYSA-N 274.301 0.101 0 40 CCAB COc1ccc(NS(=O)(=O)CCC(=O)O)cc1 11848940 KJTQWWQYOVGPIH-UHFFFAOYSA-N 259.283 0.912 0 40 CCAB Cc1c(S(=O)(=O)NCc2ccncc2)cnn1C 13947804 JVBBXTIOSPGNTL-UHFFFAOYSA-N 266.326 0.602 0 40 CCAB CN1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 19360174 DFPSWPLTOMGNKK-UHFFFAOYSA-N 273.336 0.530 0 40 CCAB CONC(=O)N1CCC[C@@H](Cc2noc(C)n2)C1 167035938 GDMMOPPLPNLTHO-VIFPVBQESA-N 254.290 0.904 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2ccsc2)CCN(C(C)=O)C1 607854116 VWHDWGLZDVSPPF-CYBMUJFWSA-N 295.408 0.774 0 40 CCAB CN(C[C@@H]1Cc2ccccc2CO1)C(=O)c1ccc(=O)[nH]n1 225787997 NZQQBDPECJROMS-ZDUSSCGKSA-N 299.330 0.983 0 40 CCAB O=C1CC[C@H](C(=O)Nc2cnn(C[C@@H]3CCCCO3)c2)N1 390829032 WCKYZUZLGMBVCG-NWDGAFQWSA-N 292.339 0.669 0 40 CCAB COCCNC(=O)[C@H](C)Oc1cccc(C(=O)O)c1 13317745 DOTHFEVUYFCYAD-VIFPVBQESA-N 267.281 0.915 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCc2sccc2C1 10106662 TVDBTDRPFLVJKZ-MRVPVSSYSA-N 267.354 0.950 0 40 CCAB CC(C)n1nnnc1CN[C@@H]1CCCC[C@@H]1C(N)=O 130806158 CQRAMWGGHZEJTC-VHSXEESVSA-N 266.349 0.388 0 40 CCAB CCn1cc(CN2CC[C@H]3COCC(=O)N(C)[C@H]3C2)cn1 2037981189 YNEKGQGMRZDLIE-KBPBESRZSA-N 292.383 0.582 0 40 CCAB CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)C1(F)CCC1)C2 1565551429 QDIMGMXXXKOBTC-BXUZGUMPSA-N 298.358 0.974 0 40 CCAB COC(=O)[C@@H](C)Sc1nnc2[nH]c(=O)c(C)c(C)n12 4250447 QQASZDAKLLTZLW-SSDOTTSWSA-N 282.325 0.688 0 40 CCAB C[C@H](Cc1ccoc1)NC(=O)CN1C(=O)CCC1=O 206661815 CZHPJKLYSAGVJT-SECBINFHSA-N 264.281 0.476 0 40 CCAB CS(=O)(=O)NCCn1ccn2nc(-c3ccco3)cc12 206750851 CXKLNAPLQMXZDH-UHFFFAOYSA-N 294.336 0.945 0 40 CCAB Cc1cc(=O)n2nc(NC(=O)c3ccco3)nc2[nH]1 101022932 RQHZCDGFWINBTK-UHFFFAOYSA-N 259.225 0.571 0 40 CCAB C[C@@H](C(=O)NC1CC1)S(=O)(=O)Cc1nc(C2CC2)no1 40106356 HNGDDUJWXQFWIO-ZETCQYMHSA-N 299.352 0.529 0 40 CCAB C[C@H]1CN(Cc2nnnn2Cc2ccccc2)CCO1 40479497 HCJLXINWZWMQNG-LBPRGKRZSA-N 273.340 0.942 0 40 CCAB O=C(Cn1nc2ccccn2c1=O)NCC(F)(F)F 40494236 VZWVPTHMIMMYOD-UHFFFAOYSA-N 274.202 0.175 0 40 CCAB C[C@@H](OCC(F)(F)F)C(=O)NCC(=O)N1CCCC1 40523612 JRVHFIZYJIUAAZ-MRVPVSSYSA-N 282.262 0.692 0 40 CCAB C[C@@H]1C[C@@H](C)CN(CCNC(=O)c2nccnc2N)C1 40535721 WXTVQKGDSVRXRF-GHMZBOCLSA-N 277.372 0.767 0 40 CCAB CCNC(=O)NCCCN(C(C)C)S(C)(=O)=O 41193365 CNEIAKKRYPZDGQ-UHFFFAOYSA-N 265.379 0.366 0 40 CCAB CCN1CCN(CCCNC(=O)c2cnc(C)cn2)CC1 41443325 MKWKYMZRFUVVKJ-UHFFFAOYSA-N 291.399 0.542 0 40 CCAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CO)n2CCC 3277979 IYFNZUXNWPIACG-UHFFFAOYSA-N 280.328 0.589 0 40 CCAB NC(=O)CN1CCC(NC(=O)C2CCCCC2)CC1 24968738 SIDBHKITDYJGAM-UHFFFAOYSA-N 267.373 0.633 0 40 CCAB CCOCC(=O)N[C@H]1Cc2cc(OC)c(OC)cc2[C@H]1O 1607468 LRMZJOUPYPTLOT-XHDPSFHLSA-N 295.335 0.815 0 40 CCAB CCOC(=O)[C@H]1CCCN1C(=O)C1(NC(C)=O)CCCC1 1697179 ZJQMTBZHLGFVPG-GFCCVEGCSA-N 296.367 0.989 0 40 CCAB COC(=O)C1(C(=O)OC)Cc2ccccc2C(=O)O1 3847780 QIIKPZBGJINYCE-UHFFFAOYSA-N 264.233 0.484 0 40 CCAB CCCCOC(=O)[C@](C)(CC)Nc1n[nH]c(=O)[nH]c1=O 4891667 JYLZALGRTVZHFS-LBPRGKRZSA-N 284.316 0.382 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1Cl 44936199 WIGPDPFXLOIVMH-UHFFFAOYSA-N 280.708 0.585 0 40 CCAB Nc1nc(Cl)cc(NC[C@H](O)COCC2CC2)n1 58434553 CUQGTVQBSPFHOE-QMMMGPOBSA-N 272.736 0.912 0 40 CCAB CN(Cc1ccco1)C(=O)NC[C@H]1CCS(=O)(=O)C1 45674863 SVUUZWZJKKKWAX-SNVBAGLBSA-N 286.353 0.856 0 40 CCAB O=C(/C=C/c1ccco1)NCC(=O)Nc1nncs1 28937075 RRRAWVBJRIZCNM-ONEGZZNKSA-N 278.293 0.899 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1=O 37435520 DKTPZRKQLBBTRE-SECBINFHSA-N 250.254 0.075 0 40 CCAB O=C([C@@H]1C[C@H](O)CN1)N1CCC(Oc2ccccc2)CC1 37650883 ARPZWPJTEPVZGG-WFASDCNBSA-N 290.363 0.779 0 40 CCAB CONC(=O)c1cccc(S(=O)(=O)NC(C)C)c1 12988079 ZEJVLLPHVDOOQJ-UHFFFAOYSA-N 272.326 0.665 0 40 CCAB CCS(=O)(=O)c1ccc(N2CCNCC2)cc1 4245551 LZCQUSUWAGLAEN-UHFFFAOYSA-N 254.355 0.890 0 40 CCAB CNC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1 65447524 LEFXQJMCUGGBCM-UHFFFAOYSA-N 291.760 0.547 0 40 CCAB CN(C)Cc1nc(C(C)(C)NC(=O)c2ccnn2C)no1 65422359 PTIGYQKPVJZGQI-UHFFFAOYSA-N 292.343 0.530 0 40 CCAB COC(=O)[C@@H](C)[C@H](NCC(N)=O)c1ccccc1 96456581 CKFWLXFNKABEKY-CABZTGNLSA-N 250.298 0.612 0 40 CCAB C[C@@H](C(=O)N1CCC[C@H](n2cccn2)C1)N1CCOCC1 65615023 JBKQXTCYFZIXCJ-KBPBESRZSA-N 292.383 0.767 0 40 CCAB CSc1ncc(CNCCCNCCO)cn1 62718337 ZJXAOZNKCDNQOE-UHFFFAOYSA-N 256.375 0.260 0 40 CCAB N[C@H]1CCc2c(ccc(=O)n2CCN2CCCC2)C1 306137862 RIMMTULTJWUTEG-ZDUSSCGKSA-N 261.369 0.760 0 40 CCAB COc1ccccc1CC(=O)N1CCO[C@@H](CC(=O)O)C1 91292803 CXCNOCNFIKPZRE-LBPRGKRZSA-N 293.319 0.940 0 40 CCAB COC(=O)CNC(=O)[C@@H](C)NC(=O)CC1CCCCC1 69352009 KZDIMQUWMUFDIP-SNVBAGLBSA-N 284.356 0.751 0 40 CCAB O=C(O)COCC(=O)Nc1ccc(Cn2cncn2)cc1 17022341 CXNNMDBTGKMMID-UHFFFAOYSA-N 290.279 0.366 0 40 CCAB Cc1noc(CN(C)CC2CCN(CCO)CC2)n1 69628648 AHAUSWWHAHWPIV-UHFFFAOYSA-N 268.361 0.514 0 40 CCAB OC1(CN2CCO[C@@H](Cn3cncn3)C2)CCCCC1 69951164 CXLXDGQPKDNLEU-CYBMUJFWSA-N 280.372 0.674 0 40 CCAB CCNC(=O)NC(=O)COC(=O)[C@@H](C(C)C)N1CCCC1 72294127 JVJXOCWAPQZBBI-GFCCVEGCSA-N 299.371 0.496 0 40 CCAB COC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(OC)cc1 70826031 FNAJBCCFDDGSMA-LLVKDONJSA-N 287.337 0.849 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccc(O)cc1 9909970 ZLOAUWFTZDWDFJ-UHFFFAOYSA-N 251.286 0.009 0 40 CCAB CC(C)(C)OC(=O)N1CCC(CNC(=O)CN)CC1 38276991 SPUCYXUVHHDCEC-UHFFFAOYSA-N 271.361 0.708 0 40 CCAB CO[C@H]1CN(C(=O)c2csc(CN(C)C)n2)CC[C@H]1N 71404263 YXWRRHKWNOMNPC-KOLCDFICSA-N 298.412 0.393 0 40 CCAB Nc1ncnn1C1=CC(=O)N(c2ccc(Cl)cc2)C1=O 30874369 BMEOVPXFRGNYQI-UHFFFAOYSA-N 289.682 0.928 0 40 CCAB O=C(Nc1nc(C(=O)NC2CC2)co1)c1cnccn1 75157983 KNEHHGQGTYUIFL-UHFFFAOYSA-N 273.252 0.609 0 40 CCAB COCc1noc(CCNC(=O)c2ccco2)n1 78774862 CSAOYLSXNDNINU-UHFFFAOYSA-N 251.242 0.782 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCc2cccc(F)c2)C1 37692751 VXFKOMXQJQZCMW-WDEREUQCSA-N 259.302 0.073 0 40 CCAB COc1ncc(C2=NO[C@](C)(C(=O)N(C)C)C2)cn1 226082707 OHVJBQKVDSPCQL-LBPRGKRZSA-N 264.285 0.457 0 40 CCAB CN(C)CCOC[C@@H]1CN(CC2CC2)Cc2nnn(C)c21 96060685 LFONPLYJPIKYQX-ZDUSSCGKSA-N 293.415 0.703 0 40 CCAB CO[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)[C@@H]2COC[C@@H]21 96184971 XOWRXOXCDCWZBX-WDMOLILDSA-N 291.303 0.901 0 40 CCAB Cc1cc(CN2Cc3cncn3[C@@H](C(=O)N(C)C)C2)no1 248007695 OWKVMJSRWVMQBV-CYBMUJFWSA-N 289.339 0.825 0 40 CCAB CN(C)C[C@@]1(O)CCCN(C(=O)c2cncc(O)c2)CC1 257237824 HIIHRMPOWVYITL-OAHLLOKOSA-N 293.367 0.706 0 40 CCAB COC(=O)c1ccc(CN2CC(=O)N(C3CC3)C2)o1 279062594 FKKCXDDVJHHSKV-UHFFFAOYSA-N 264.281 0.830 0 40 CCAB CO[C@H]1CN(C(=O)CCc2c[nH]cn2)C[C@H]1OC 281487672 FJRHFXGZRWQQBK-PHIMTYICSA-N 253.302 0.215 0 40 CCAB CCOCC(=O)N1CCn2cc(C(=O)N(C)C)nc2[C@H]1C 585096493 QFBPACYGXRZBLG-SNVBAGLBSA-N 294.355 0.525 0 40 CCAB C[C@@H]1CCCCN1C(=O)C1CN(C(=O)c2cnccn2)C1 70841262 PUNFYTBHDBVNBJ-LLVKDONJSA-N 288.351 0.950 0 40 CCAB Cc1cc(C)n(C[C@@H](C)CNC(=O)[C@H]2CCC(=O)NC2)n1 48401818 YCWUTGQNJHCVPR-GWCFXTLKSA-N 292.383 0.778 0 40 CCAB C[C@@H](C(N)=O)N1CCN(C(=O)CCc2ccccc2)CC1 58370758 MCPSSGIICWNSKF-ZDUSSCGKSA-N 289.379 0.637 0 40 CCAB CC[C@H](Oc1ccc(S(C)(=O)=O)cc1)C(N)=O 61679893 QRBCQSWIQAFZJS-JTQLQIEISA-N 257.311 0.733 0 40 CCAB COC(=O)[C@H]1CCCCN1C(=O)C1=NN(C)C(=O)CC1 42647786 IXARQTVCYPPKPS-SNVBAGLBSA-N 281.312 0.149 0 40 CCAB Cn1ccnc1CN1CC2(CC(=O)N(CC3CC3)O2)C1 1549167792 RHGJKIITPYRUMU-UHFFFAOYSA-N 276.340 0.548 0 40 CCAB Nc1c(O)nc2ccc(Br)cn2c1=O 16448855 PMJYEHIMPAJICZ-UHFFFAOYSA-N 256.059 0.745 0 40 CCAB Cc1cc(C)n2ncc(C(=O)N[C@@H]3CCCNC3=O)c2n1 19116565 IWMDXCNEHVQOOY-LLVKDONJSA-N 287.323 0.355 0 40 CCAB NCC(=O)N1CCC2(CC1)C[C@@H](Cc1ccccn1)CO2 2037784285 WUOLLAVVLKOWKB-CYBMUJFWSA-N 289.379 0.981 0 40 CCAB COc1ccc(S(=O)(=O)NCCO)c2cccnc12 3617402 DMJYPGSHKFBEDK-UHFFFAOYSA-N 282.321 0.514 0 40 CCAB CN(C)C(=O)c1ncn2c1CC[C@H](C(=O)NCC1CC1)C2 2055713739 DXMOTWJWYQXRSW-NSHDSACASA-N 290.367 0.674 0 40 CCAB O=C1[C@H]2C(c3ccc4c(c3)OCO4)=NO[C@@H]2[C@@H]2CO[C@@H]1O2 100222419 MLNVNWPJCRTWRD-GZZJDILISA-N 289.243 0.459 0 40 CCAB O=C(C1CN(c2ncnc3cnccc23)C1)N1CCOCC1 2298048408 AILYUWTUURNLNR-UHFFFAOYSA-N 299.334 0.320 0 40 CCAB NC(=O)c1nnn(-c2ccc(NC(=O)c3ccco3)cc2)n1 70999216 RVGLGGZGDMKBSI-UHFFFAOYSA-N 298.262 0.607 0 40 CCAB OCCN1CCN(C[C@H](O)c2cccc(F)c2)CC1 51091336 MBPVNECIICEDPV-AWEZNQCLSA-N 268.332 0.469 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc(Cn2cncn2)cc1 42279647 UVDNNUJBZKHRKC-UHFFFAOYSA-N 280.309 0.016 0 40 CCAB CS(=O)(=O)CCN1CCN(c2ccc(O)cc2)CC1 40460358 PZCVEOVRCFBLFX-UHFFFAOYSA-N 284.381 0.559 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)c1n[nH]c2ccccc12 40521830 HEGUVGHQBKVAOG-NSHDSACASA-N 272.308 0.961 0 40 CCAB CC(=O)S[C@H]1C(=O)N(C)[C@@H](SC(C)=O)C(=O)N1C 1563028 ZHCFJFXVWQEUHL-UWVGGRQHSA-N 290.366 0.128 0 40 CCAB CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)N(CO)C1=O 1687643 VBBSHWTZVZMKHA-GHMZBOCLSA-N 256.346 0.724 0 40 CCAB CN(C)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccn1 40540808 VZDIBYABZXUTOM-LLVKDONJSA-N 276.340 0.546 0 40 CCAB O=C(O)C[C@H]1C(=O)NN=C2c3ccccc3N=CN21 3358618 QDRRNEPXWQBULK-VIFPVBQESA-N 258.237 0.297 0 40 CCAB CCn1c(=O)c(SCC(=O)O)nc2cccnc21 45795874 SUNBCYPXUOKKRN-UHFFFAOYSA-N 265.294 0.988 0 40 CCAB CCOC(=O)Cn1cc(-c2nc(C)no2)ccc1=O 75165603 OHWXHGGLNDNUJF-UHFFFAOYSA-N 263.253 0.770 0 40 CCAB O=S(=O)(c1ccccc1F)N1CCCNCC1 21968689 DPUSHQUVDGFAFU-UHFFFAOYSA-N 258.318 0.810 0 40 CCAB COc1ccc(C(=O)Nc2nnnn2C)cc1OC 514943 WAYQSDHNEDZHCM-UHFFFAOYSA-N 263.257 0.480 0 40 CCAB COC(=O)c1ccc(=O)n(CC(=O)NCCC(C)C)c1 22190711 CHDJNGBGOVYXKM-UHFFFAOYSA-N 280.324 0.797 0 40 CCAB O=C1NC[C@@H](C(=O)Nc2nc(C3CC3)cs2)N1 89764714 BIJNEZCYCKJHNP-LURJTMIESA-N 252.299 0.640 0 40 CCAB Cc1ccccc1-n1nnnc1SCC(=O)NC(N)=O 12569178 RAKSPADYHFUTCH-UHFFFAOYSA-N 292.324 0.258 0 40 CCAB CC(C)C[C@H](NS(C)(=O)=O)C(=O)Nc1cnn(C)c1 42752794 SFLKWWCZGOHHMV-JTQLQIEISA-N 288.373 0.323 0 40 CCAB O=C(CSc1nc2ncccn2n1)N1CCCC1 10073297 QGLANTZBHHWMCX-UHFFFAOYSA-N 263.326 0.839 0 40 CCAB CC[C@H]1CN(C(=O)[C@H]2CCCN2S(C)(=O)=O)CCO1 44866967 UBLYIQSJQWNAAH-WDEREUQCSA-N 290.385 0.048 0 40 CCAB O=C1CC[C@@H](NC(=O)NCc2ccccc2F)CN1 58215231 IXWDUDOZEMMROX-SNVBAGLBSA-N 265.288 0.904 0 40 CCAB COCCS(=O)(=O)NCc1ccc2c(c1)OCO2 36181313 WVCPVODJZBRSMP-UHFFFAOYSA-N 273.310 0.481 0 40 CCAB O=C1CN(C(=O)COc2cccc(F)c2)CCN1 8239996 QCGWTVKMBVHKBW-UHFFFAOYSA-N 252.245 0.163 0 40 CCAB O=C(CN1CSCC1=O)NC[C@H]1CCN(C2CC2)C1 69438392 SLMFAOJFNOVTTG-SNVBAGLBSA-N 283.397 0.120 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC12CCNCC2 70256783 WOFVFGQOEDZYPK-GHMZBOCLSA-N 265.357 0.113 0 40 CCAB CCOCCNC(=O)NCC(=O)NC1CCCCC1 69571389 HDEPOZCUWMHIJG-UHFFFAOYSA-N 271.361 0.771 0 40 CCAB CC[C@@H]1CN([C@@H](C)C(=O)Nc2ncccn2)CCO1 65611720 WKWYYJFJVCYBGD-WDEREUQCSA-N 264.329 0.914 0 40 CCAB COC(=O)[C@@H](NS(=O)(=O)Cc1cc(C)no1)C(C)C 69696768 UAKXLHOLYGXLNS-JTQLQIEISA-N 290.341 0.600 0 40 CCAB Cn1ncc2c(NCCSCCCO)ncnc21 69977947 AQRUYWLYVGWHGM-UHFFFAOYSA-N 267.358 0.891 0 40 CCAB O=C(C[C@@H]1NCCNC1=O)Nc1ccc(F)c(Cl)c1 9483952 GIDBHFJOSWPDLE-JTQLQIEISA-N 285.706 0.896 0 40 CCAB CCOC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N1CCCC1=O 72281769 GQSDZMJLCGVNML-CMPLNLGQSA-N 284.356 0.701 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H](n2cncn2)C1)n1cccn1 72234854 YIQPUVHJWZDAEC-VXGBXAGGSA-N 274.328 0.899 0 40 CCAB Cn1cc(CCC(=O)OCCNc2cccnn2)cn1 72314119 JNBMSGXSENZNGH-UHFFFAOYSA-N 275.312 0.798 0 40 CCAB CCNC(=O)N(C)CC1CCN(C[C@@H](C)O)CC1 95461022 HRNLWDZNKYELID-LLVKDONJSA-N 257.378 0.741 0 40 CCAB C[C@@H](O)CCN(C)S(=O)(=O)N1CCCCCC1 95433825 CQCVJMCZDMHTEY-LLVKDONJSA-N 264.391 0.810 0 40 CCAB C[C@H](C(=O)N1CCCCC1)N(C)CC(=O)N1CCOCC1 98080690 VGTMJVURLJGGML-CYBMUJFWSA-N 297.399 0.178 0 40 CCAB C[C@H](CN)S(=O)(=O)N1CCN(c2ccccc2)CC1 88471811 WVMFXCRFIHOMDO-GFCCVEGCSA-N 283.397 0.486 0 40 CCAB C[C@@H](CNC(=O)C(=O)NCCCO)c1ccccc1 408707904 SOEYQZAVRKQAPO-NSHDSACASA-N 264.325 0.405 0 40 CCAB Cc1nc(CN2CCC[C@@H]2c2[nH]ncc2C(N)=O)no1 72388593 SZFSAQOYIYRVAD-SECBINFHSA-N 276.300 0.537 0 40 CCAB COc1ccc(-c2nnc3c(n2)c(=O)[nH]c(=O)n3C)cc1 72220538 FHQUOVWWYCKUGG-UHFFFAOYSA-N 285.263 0.087 0 40 CCAB S=C(NCCN1CCOCC1)Nc1cnccn1 223892838 BSLBZXQJSBFXTA-UHFFFAOYSA-N 267.358 0.095 0 40 CCAB C[C@@]1(C(N)=O)CC(c2cnc(N3CCCCC3)nc2)=NO1 226084667 QOSILLHHGSDKCF-AWEZNQCLSA-N 289.339 0.835 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N(C)Cc2ncnn2C)C1 96444332 JFUYUTRYIXXCMC-SNVBAGLBSA-N 287.389 0.224 0 40 CCAB CN1CCN(Cc2cn3c(n2)CN(CC2CC2)CC3)CC1 96197318 VTBNYRFWWXGJFZ-UHFFFAOYSA-N 289.427 0.856 0 40 CCAB CC(C)NC(=O)c1noc2c1CN(C(=O)CN(C)C)CC2 96254336 KGKHUXRSFMANLE-UHFFFAOYSA-N 294.355 0.259 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)c3ccsc3)CC[C@@H]12 96107060 ZIYHCBZULJMTKE-MNOVXSKESA-N 280.349 0.725 0 40 CCAB CNC(=O)[C@@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 96510350 IUPZKWSGXALYCA-RKDXNWHRSA-N 257.334 0.235 0 40 CCAB CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 96041975 IHWLBCREMOVVDV-RWMBFGLXSA-N 277.324 0.885 0 40 CCAB CCOC(=O)[C@@H](CO)NC(=O)Cc1ccc(Cl)s1 252508241 XHWJDBRXCWRGMG-MRVPVSSYSA-N 291.756 0.984 0 40 CCAB C[C@@H](Cc1ccoc1)NS(=O)(=O)c1cnn(C)c1 84952605 MSPRYHXXIOTDOX-VIFPVBQESA-N 269.326 0.923 0 40 CCAB Cc1cc(-c2cccnc2)nn1CCNS(C)(=O)=O 390826721 OYYKSGVHGFVPKL-UHFFFAOYSA-N 280.353 0.803 0 40 CCAB COC[C@@H]1c2c(cnn2C)CCN1C(=O)C1CC(O)C1 585110964 IKRODOAQIUFIJE-HTAVTVPLSA-N 279.340 0.263 0 40 CCAB Cc1nnc(NC(=O)N[C@H](C)c2nncn2C)s1 44970830 LNHXDXSGTBWXNQ-RXMQYKEDSA-N 267.318 0.858 0 40 CCAB CC(C)(C)OC(=O)NCCNC(=O)c1cccc[n+]1[O-] 49411657 BKIKYOINTAQOEE-UHFFFAOYSA-N 281.312 0.575 0 40 CCAB C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)COCC(F)(F)F 68097122 WJLHNTBVEIFKNV-JGVFFNPUSA-N 282.262 0.678 0 40 CCAB CS(=O)(=O)NCc1ccnc(OCC2CC2)c1 67405116 KDIWIGCTHHORQY-UHFFFAOYSA-N 256.327 0.920 0 40 CCAB COC[C@@H](C)C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69772146 ASMLEMUXLWOAQH-CHWSQXEVSA-N 286.416 0.820 0 40 CCAB Cn1c(C(F)(F)F)nn(CC(=O)N2CCCC2)c1=O 85470757 SGILARXINSJYHQ-UHFFFAOYSA-N 278.234 0.223 0 40 CCAB CCc1ccc(NC(=O)C(=O)NCCOC)cc1 5184176 MBXNXTWBLCONTH-UHFFFAOYSA-N 250.298 0.950 0 40 CCAB O=C(CCc1c[nH]c2ccccc12)N[C@H](CO)C(=O)O 5352604 VNRVVXQQLYVRCY-GFCCVEGCSA-N 276.292 0.662 0 40 CCAB Cc1cc(=O)n(-c2cccc(S(N)(=O)=O)c2)[nH]1 5725032 PPEKQURPUIEILH-UHFFFAOYSA-N 253.283 0.121 0 40 CCAB CN(C)S(=O)(=O)N1CCCC[C@@H]1c1cnccn1 205672491 OJSCHDFHERLMKQ-LLVKDONJSA-N 270.358 0.810 0 40 CCAB COCc1nc(=N[C@@H]2CCN(C3CCOCC3)C2)s[nH]1 1889077992 ASJINOCBWHFJTM-SNVBAGLBSA-N 298.412 0.772 0 40 CCAB NC(=O)c1ccc(NC(=O)c2cc3c(nn2)CCOC3)cc1 1889125190 ODGLGVYLHKHIOR-UHFFFAOYSA-N 298.302 0.901 0 40 CCAB COc1ncccc1CNC(=O)[C@H]1CC(=O)N(C2CC2)C1 31322284 PADSESASDLHQAH-NSHDSACASA-N 289.335 0.717 0 40 CCAB CCS(=O)(=O)N1CCC(NC(=O)c2ccoc2)CC1 32907632 YXAPHKCBDFKWLS-UHFFFAOYSA-N 286.353 0.824 0 40 CCAB COC[C@H]1CN(C(=O)CC2(O)CCC2)Cc2cn(C)nc21 1142618027 DKDBSCLEUWGKHE-GFCCVEGCSA-N 293.367 0.797 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3ccncc3)C[C@@]23C=C[C@H]1O3 100002137 UMRDXBPZTJBZPP-ZAZJYDDPSA-N 286.287 0.448 0 40 CCAB in-vitro CC(C)/C=c1\[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O 889 LCIIOYPBHIZBOD-QRBCZBMESA-N 256.305 0.329 0 40 CCAB C[C@H](C(=O)O)[C@@H](NC(=O)c1ccccc1)C(=O)O 1737937 PCZYIIUYRJXTGB-IONNQARKSA-N 251.238 0.590 0 40 CCAB Cc1cc(C(=O)N2CCNC(=O)C2)nn1C(C)(C)C 40553362 DARZDFSWESIUCN-UHFFFAOYSA-N 264.329 0.519 0 40 CCAB CSc1nc2ccccc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 4824374 NTVCUHNVJVZSRA-QCNOEVLYSA-N 296.348 0.370 0 40 CCAB CCCc1noc(CN2C(=O)N[C@@]3(CCSC3)C2=O)n1 29352804 UJUIQEYZQNAKGU-GFCCVEGCSA-N 296.352 0.950 0 40 CCAB CN(CC(=O)N[C@@H]1CCCCNC1=O)Cc1ccsc1 46054354 AVCXULNLUJYQST-GFCCVEGCSA-N 295.408 0.965 0 40 CCAB COc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1 8158094 OSOGQEONZLZKDZ-UHFFFAOYSA-N 298.364 0.596 0 40 CCAB CCN1C[C@H](C(=O)NCc2nnc3ccccn23)CC1=O 46318815 PPAWHUNNPBLFFV-SNVBAGLBSA-N 287.323 0.214 0 40 CCAB O=C(O)Cc1csc(NC(=O)c2ccc[nH]c2=O)n1 11920157 CATUSLDIVXPFEL-UHFFFAOYSA-N 279.277 0.711 0 40 CCAB O=C(O)CCCC(=O)NCCCN1CCOCC1 2741783 JVYCHNRZORAJIG-UHFFFAOYSA-N 258.318 0.080 0 40 CCAB O=C1C[C@@H](n2c(=O)oc3ccccc32)[C@H]2CO[C@H]1O2 103001159 SDNPWXVGSFCVMZ-FXAINCCUSA-N 261.233 0.850 0 40 CCAB biogenic,in-vitro O=C(CN1CCC(N2CCCCC2)CC1)N1CCOCC1 26439313 JKJHSYLSGQFDAM-UHFFFAOYSA-N 295.427 0.796 0 40 CCAB Cc1noc(C)c1NC(=O)c1nc2ncccn2n1 2808828 OTEAJPOYFTVNHX-UHFFFAOYSA-N 258.241 0.981 0 40 CCAB Cn1cc(CCNc2ncnc3c2cnn3C)cn1 42739716 IXMAJTGNBBCYCY-UHFFFAOYSA-N 257.301 0.751 0 40 CCAB Cc1cccnc1NC(=O)N[C@H]1CCS(=O)(=O)C1 42872452 VAVYJQPPJYMIBZ-VIFPVBQESA-N 269.326 0.699 0 40 CCAB CCOCCN1CCN(CC(=O)NC(C)C)CC1 57600004 FZGWBFKUORKFQQ-UHFFFAOYSA-N 257.378 0.165 0 40 CCAB Cc1csc(NC(=O)CN2CCC(O)CC2)n1 26903089 DFQVYVURNLQDKV-UHFFFAOYSA-N 255.343 0.847 0 40 CCAB O=C([C@@H]1C[C@@H](O)CN1)N1CCN(c2ccccc2F)CC1 37746705 QUQRGGZLCSXUPP-YPMHNXCESA-N 293.342 0.197 0 40 CCAB COc1cccc([C@@H](CN2C(=O)COCC2=O)N(C)C)c1 44977797 UDFNFHGRLLHURW-CYBMUJFWSA-N 292.335 0.683 0 40 CCAB Nc1nonc1C(=O)NCCNCc1ccccc1F 2331344 CKAUIEWZWLAVJV-UHFFFAOYSA-N 279.275 0.311 0 40 CCAB CCCCn1nnnc1CN1C(=O)C(=O)N(C(C)C)C1=O 12984199 ROVLCLZMZYRILE-UHFFFAOYSA-N 294.315 0.172 0 40 CCAB O=C1NC(=O)C(C(=S)Nc2ccccc2)C(=O)N1 3636196 OIDKCVAZEQNHDA-UHFFFAOYSA-N 263.278 0.408 0 40 CCAB CC(C)N1CC[C@@H](CNC(=O)c2cnn(C)c2)C1 65476097 WKOIDJWIUYYKGD-NSHDSACASA-N 250.346 0.880 0 40 CCAB CC(=O)N[C@H](C(=O)N(C)Cc1nnc2n1CCC2)C(C)C 69349480 RCJDZKHWMXTECE-ZDUSSCGKSA-N 293.371 0.343 0 40 CCAB CC(=O)CSc1nnc(-c2cc(C)[nH]n2)n1N 6908742 HTJDQSFYIRIZTN-UHFFFAOYSA-N 252.303 0.372 0 40 CCAB CNS(=O)(=O)C[C@@H]1CCCN1c1ccccn1 83882422 OHXTYBJSJHHDRK-JTQLQIEISA-N 255.343 0.600 0 40 CCAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)NCCn1cccn1 69928915 JLWFOPXVRYFSQF-NSHDSACASA-N 290.371 0.850 0 40 CCAB NC(=O)[C@@H]1COCCN1Cc1nc(C2CCCC2)no1 92228359 RBCSTQNUHNXBQF-JTQLQIEISA-N 280.328 0.413 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)CNCCn2cccn2)C1 72267818 WLKWFAOQCWVCCB-CHWSQXEVSA-N 264.373 0.977 0 40 CCAB O=C(NC[C@H]1CCCO1)N[C@H]1CCN(CC2CC2)C1 72273318 XBGBHORHVBWANZ-QWHCGFSZSA-N 267.373 0.949 0 40 CCAB CC[C@@H](C(=O)NCC(=O)c1ccco1)N1CCCC1=O 97107432 VVYYYDNJBKCEPW-JTQLQIEISA-N 278.308 0.980 0 40 CCAB O=C(NCC1CCCC1)N1CC[C@@H](C(CO)CO)C1 72311261 DNZPDZCLJVCOMJ-GFCCVEGCSA-N 270.373 0.809 0 40 CCAB CC(C)[C@@H](C(=O)NC[C@@H](O)C(F)(F)F)N1CCCC1=O 72311664 UXADPQYSFQHTFQ-SCZZXKLOSA-N 296.289 0.673 0 40 CCAB CN1CCN(CCNC(=O)[C@@H]2C[C@H]2c2ccco2)CC1 95385601 OTHOGKVKPQPPNY-CHWSQXEVSA-N 277.368 0.747 0 40 CCAB CCc1oc(C(=O)N[C@H](COC)C(N)=O)cc1C 89376390 UIIYMYHCDJKWOP-MRVPVSSYSA-N 254.286 0.381 0 40 CCAB O=C(CN1C(=O)CNC1=O)NC12CC3CC(CC(C3)C1)C2 60504656 ZPYCIXHDSNTRLE-UHFFFAOYSA-N 291.351 0.623 0 40 CCAB O=C(O)/C=C/C(=O)NC[C@H]1COc2ccccc2O1 35084839 AYQPUBDBFWSNPV-CYNONHLPSA-N 263.249 0.583 0 40 CCAB CCCCC(=O)N(CC(=O)OC)[C@@H]1CCS(=O)(=O)C1 32641249 KZNWRXXUWDKYRW-SNVBAGLBSA-N 291.369 0.365 0 40 CCAB CCc1onc(C)c1NC(=O)NCC(=O)N1CCOCC1 180606202 CBLCHKUTPUADPO-UHFFFAOYSA-N 296.327 0.526 0 40 CCAB COc1ccc([C@@H]2[C@@H](CO)[C@@H]2S(C)(=O)=O)cc1 218074735 FMSYCNRTEWMSMN-UTUOFQBUSA-N 256.323 0.814 0 40 CCAB Cc1c[nH]nc1[C@@H]1CCCN1S(=O)(=O)c1cn(C)cn1 72364483 BGLFAFVMABYLAX-JTQLQIEISA-N 295.368 0.977 0 40 CCAB C[C@H]1CCc2[nH]c(=O)c(C(=O)N3CCOCC3)cc2C1 49551327 GMJHIVDBUIQEPR-JTQLQIEISA-N 276.336 0.972 0 40 CCAB CCCNC(=O)c1sc(N(C)S(C)(=O)=O)nc1C 225880434 CSWMXKOIDBDNDP-UHFFFAOYSA-N 291.398 0.987 0 40 CCAB COc1ccc(-n2ncc3c(=O)n(N)cnc32)cc1 85397882 VRSPBFGNFGWUFB-UHFFFAOYSA-N 257.253 0.305 0 40 CCAB CCCCn1nnnc1NC(=O)N[C@H](C)Cn1cccn1 82039641 RDOTUOOWXQCTMO-SNVBAGLBSA-N 292.347 0.880 0 40 CCAB CC(=O)N1CCc2ncn(C)c2[C@H]1C(=O)N1CCCC1 96147191 MPIQEBHURUCAAK-ZDUSSCGKSA-N 276.340 0.488 0 40 CCAB CO[C@H]1CN(C(=O)c2ccnnc2)[C@@H]2CCCO[C@H]12 96040924 LVZNXKOLDFXTOM-WOPDTQHZSA-N 263.297 0.495 0 40 CCAB CC(C)(O)CNC(=O)C(=O)Nc1cc(F)cc(F)c1 96413567 YIMPRTFDHBUQCK-UHFFFAOYSA-N 272.251 0.790 0 40 CCAB COC[C@H]1CN(C(=O)c2ccccn2)Cc2nnn(C)c21 96060632 KHICRTLAQLJZCF-SNVBAGLBSA-N 287.323 0.596 0 40 CCAB CN1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1=O 96223830 ITSIGBMHTIXHAE-CQSZACIVSA-N 274.324 0.561 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)Cc2ccsc2)CC[C@@H]1O 257218185 DCEJKHPUCXQNBF-STQMWFEESA-N 296.392 0.779 0 40 CCAB Cc1cn(C)c([C@H]2CN(C(=O)c3nccn3C)CCO2)n1 257325265 WSEUSGNONOEAQO-LLVKDONJSA-N 289.339 0.676 0 40 CCAB O=C(c1ccno1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257212624 CEGYVUDBTDZIBT-DGCLKSJQSA-N 274.276 0.939 0 40 CCAB CC(=O)N1CCC(O)(CN(C)[C@H]2CCCC[C@@H]2O)CC1 585286828 RBFZKMHYRSVDDL-KBPBESRZSA-N 284.400 0.595 0 40 CCAB Cn1cc(C=c2sc3n(c2=O)CCN=3)c2ccccc21 585680310 ISOCDAKEYQCCKK-UHFFFAOYSA-N 283.356 0.864 0 40 CCAB CO[C@H]1CN(Cc2cnccn2)C[C@@H]1CC(=O)N(C)C 585276817 QVZBOQNLLSVUBV-AAEUAGOBSA-N 278.356 0.402 0 40 CCAB CC(C)(C)OC(=O)N1CC2(CC(=O)N[C@@H]2CO)C1 91304052 MDXFMIQUBXXNON-MRVPVSSYSA-N 256.302 0.104 0 40 CCAB CCNC(=O)CN1CCC(OC[C@@H]2CCCO2)CC1 83690330 VBHIBMHQRBHKTL-ZDUSSCGKSA-N 270.373 0.783 0 40 CCAB CCN(C)S(=O)(=O)N[C@H](CN)C1CCCCC1 97229384 FVDRYRJRQXOGSL-LLVKDONJSA-N 263.407 0.680 0 40 CCAB COC(=O)c1sccc1NC(=O)C(=O)NCCN(C)C 13728119 PAEQTNBGCIXWOV-UHFFFAOYSA-N 299.352 0.151 0 40 CCAB CC(C)NC(=O)[C@@H]1CNC[C@@]12Cc1ccccc1C(=O)N2 19449874 YJBLCPWSKJXYHV-BBRMVZONSA-N 287.363 0.455 0 40 CCAB O=C1COC2(CCN(C(=O)C3CC(F)C3)CC2)CN1 1142576690 HUVJHCLHQOQGNV-UHFFFAOYSA-N 270.304 0.242 0 40 CCAB CCOC(=O)C(=O)Nc1c(C)nc2ccc(C)cn2c1=O 12180721 FZPPMPXPELLRSG-UHFFFAOYSA-N 289.291 0.813 0 40 CCAB COCC(=O)N1CCc2cc(C(=O)OC)c(C)nc2CC1 2055772840 LTKYTBKSEGQIOV-UHFFFAOYSA-N 292.335 0.750 0 40 CCAB O=C(Cc1cccnc1)N1CC(CN2C(=O)CCC2=O)C1 585148746 FVSWEPJAUPFQMF-UHFFFAOYSA-N 287.319 0.232 0 40 CCAB Cn1cccc1C(=O)Cn1nc(-n2cncn2)ccc1=O 40119273 LIRKBGGSOGCMPT-UHFFFAOYSA-N 284.279 0.045 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1cccc(O)c1 40267405 VMOARLGNUFRKLS-LBPRGKRZSA-N 291.351 0.931 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)N(C)Cc1ccccc1 16419525 RIODKIRGITYGGH-UHFFFAOYSA-N 277.368 0.841 0 40 CCAB Cc1ccc(C(=O)C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1 40489006 XXECTJOXJNZTLX-CQSZACIVSA-N 295.360 0.871 0 40 CCAB CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1648245 USJVLLPKULLJIL-UHFFFAOYSA-N 254.315 0.083 0 40 CCAB CCN(CC)CCNC(=O)NCCN(CC)CC 1661089 PLWBHSGLCZRRCP-UHFFFAOYSA-N 258.410 0.969 0 40 CCAB Cn1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)n1 101617944 GOHXWMJBMFXTBN-UUTMEEIUSA-N 261.281 0.882 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)c2cccs2)CC1 32796893 DAKSGUBUSXYFSO-UHFFFAOYSA-N 288.394 0.856 0 40 CCAB Cc1ccc(NC(=O)/C=c2\c(O)nc3ncnn23)cc1 9287436 OQOBQXHUFMHEQU-UXBLZVDNSA-N 269.264 0.276 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@H]1CC(=O)N(Cc2ccco2)C1 41778844 PIKXRPXEYXCMEO-RYUDHWBXSA-N 292.335 0.923 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCCN1CCOCC1 170367665 PNYYCUMPWNVFKM-QWHCGFSZSA-N 297.399 0.130 0 40 CCAB CCn1nc(C)cc1C(=O)Nc1cnccc1C(N)=O 75211769 KCCKWGULIDSPLX-UHFFFAOYSA-N 273.296 0.958 0 40 CCAB Cc1ccc(C)c(OCC(=O)N2CCNC(=O)C2)c1 46867167 USXDQANINMQFKV-UHFFFAOYSA-N 262.309 0.641 0 40 CCAB O=C1CN(C(=O)COc2cccc(Cl)c2)CCN1 46867327 PKDHEQNLQAVQIZ-UHFFFAOYSA-N 268.700 0.677 0 40 CCAB Cc1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)o1 44718705 BOHFWXKPMDVIFX-VIFPVBQESA-N 257.311 0.753 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)N1CCC(c2cc[nH]n2)CC1 58264322 SRMAZQSKUZSMSP-LBPRGKRZSA-N 292.383 0.836 0 40 CCAB NC(=O)CN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O 2243909 SGUNZTOZXBKCNG-UHFFFAOYSA-N 295.682 0.116 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)CCCc2ccccn2)CC1 70040060 ZAKRVBMXQXYIEC-CQSZACIVSA-N 291.395 0.929 0 40 CCAB Cc1cc(=O)n2nc(NC[C@H]3CCOC3)sc2n1 48331523 WHLFSSVADNGOKK-MRVPVSSYSA-N 266.326 0.908 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1nncs1 8394869 JIFGHOMMFKYYCG-LURJTMIESA-N 266.282 0.888 0 40 CCAB CCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 13144927 DBYDJUFTTGSMLL-UHFFFAOYSA-N 291.355 0.824 0 40 CCAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N)cc2)C1 3888914 BAOLKNAVYGHZBM-JTQLQIEISA-N 298.364 0.843 0 40 CCAB CCc1nnc2n1CCN(C(=O)c1ccc3[nH]nnc3c1)C2 69437084 AEDFDEMBFDMYJW-UHFFFAOYSA-N 297.322 0.768 0 40 CCAB COCCCNC(=O)CN1CCC[C@H]1[C@H](O)C(F)(F)F 69592910 QWSYGSRHQHSUCU-ONGXEEELSA-N 298.305 0.527 0 40 CCAB O=C(N[C@H]1CONC1=O)OCC(Cl)(Cl)Cl 4473347 KFANVSGJXBBUTE-VKHMYHEASA-N 277.491 0.513 0 40 CCAB CN(C)C(=O)c1ccc(NC(=O)c2nc[nH]n2)cc1 4418975 XNRXCBVKOZCLID-UHFFFAOYSA-N 259.269 0.759 0 40 CCAB CN1CCCN(C(=O)NCCCn2cccn2)CC1 65444421 ISFDUPKFJYZGBR-UHFFFAOYSA-N 265.361 0.620 0 40 CCAB O=C(CSc1ccccn1)N[C@H]1CCS(=O)(=O)C1 5622301 LQVUMJFEWKNWFU-VIFPVBQESA-N 286.378 0.477 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2cnn(C)c2C)NC(=S)N1 6921759 RZOQMVHARAGSAV-SECBINFHSA-N 265.342 0.007 0 40 CCAB Cc1cc(C(=O)NC[C@@](C)(O)C(=O)O)c2c(C)noc2n1 90275889 QHQXAHUCZWRXEK-CYBMUJFWSA-N 293.279 0.405 0 40 CCAB COCCNC(=O)CN[C@@H](C)c1nc(C)cs1 80313540 JCCBVPDDOMDCJZ-VIFPVBQESA-N 257.359 0.865 0 40 CCAB O=C(Cn1cnc2sccc2c1=O)N1CCNC1=O 7495262 NECGBBHSXOEROF-UHFFFAOYSA-N 278.293 0.010 0 40 CCAB CCCN1CCC[C@H]1C(=O)N1CCN(C[C@H](O)CC)CC1 71881038 QAOYQWUJZCHAJB-CABCVRRESA-N 297.443 0.776 0 40 CCAB O=C1NC(=O)[C@]2(CCN(C(=O)C3CCCCCC3)C2)N1 72290619 RZYGJFGQHHPOEP-CQSZACIVSA-N 279.340 0.767 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(CO)CO 218426190 SSMZIZACGJUPQF-RYUDHWBXSA-N 288.340 0.697 0 40 CCAB CCc1nnc2n1C[C@@H](NC(=O)c1cnsn1)CC2 97199146 YXROHYAEZCNCHS-ZETCQYMHSA-N 278.341 0.437 0 40 CCAB O=C(Cc1ccccc1F)NC[C@@]1(O)CCOC1 95438493 IMWCBDNUMKFWOA-ZDUSSCGKSA-N 253.273 0.636 0 40 CCAB CC(C)CCC(=O)NCC(=O)N(C)c1cnn(C)c1 73114149 MZFDSUXPVXHLOM-UHFFFAOYSA-N 266.345 0.935 0 40 CCAB Cn1cc(N2CC[C@@H](NCc3cc[nH]c3)C2=O)cn1 86254577 QVUPFHYPLXZIBI-GFCCVEGCSA-N 259.313 0.643 0 40 CCAB Cc1[nH]c(=O)n(CCC(C)C)c(=O)c1CC(=O)O 20156513 AATYJXDTWIMYLL-UHFFFAOYSA-N 254.286 0.518 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccncc2)CCN1C(C)C 72367942 SAFFMICMSMZWLR-CQSZACIVSA-N 276.384 0.722 0 40 CCAB Cc1ccc(CN(CCO)[C@H]2CCS(=O)(=O)C2)cc1 72970833 RQHSNETUBVBQSS-AWEZNQCLSA-N 283.393 0.976 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(CN)C(=O)O 218583821 QXZYBMOFXWTNRG-JBLDHEPKSA-N 287.312 0.366 0 40 CCAB CCS(=O)(=O)[C@H]1CC[C@](COC)(C(N)=S)C1 217953071 HKGALJUIYLGDQB-WPRPVWTQSA-N 265.400 0.893 0 40 CCAB CN(C)c1nccc(N2CCN(c3cnccn3)CC2)n1 131647059 DZUPHQYKWPBIMZ-UHFFFAOYSA-N 285.355 0.659 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1CCc1ccccc1F 137553315 JKFVBWLEDDBZDJ-ZDUSSCGKSA-N 294.326 0.732 0 40 CCAB C[C@H]1CCCCN1C(=O)c1n[nH]c2c1CS(=O)(=O)CC2 41120884 JWYQCYOMFZVPBA-VIFPVBQESA-N 297.380 0.895 0 40 CCAB Cn1ccc(C(=O)NCCCn2ccnc2)cc1=O 44596804 SZHZXSOBTZMCCP-UHFFFAOYSA-N 260.297 0.402 0 40 CCAB CC(=O)N(C)CC(=O)N[C@@H]1CCN2CCCC[C@H]12 46997390 XILCCUSNFPKDJS-VXGBXAGGSA-N 253.346 0.208 0 40 CCAB O=C(c1ccno1)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 96080660 VUMKQJCYKIUTCW-MNOVXSKESA-N 275.308 0.615 0 40 CCAB Cc1cccc(CN2CC[C@@H]3[C@@H]2CC(=O)N3CCO)n1 96245870 PYHBVQSPSSSTPT-KGLIPLIRSA-N 275.352 0.558 0 40 CCAB CC(=O)N1CCO[C@]2(CCCN(C[C@@H]3CCOC3)C2)C1 96268782 UYVWESKNGUPQHN-GJZGRUSLSA-N 282.384 0.736 0 40 CCAB Cc1noc([C@@H]2C[C@H]3CN(S(C)(=O)=O)C[C@H]3O2)n1 96045807 QZUZFVORCUVCPV-XHNCKOQMSA-N 273.314 0.099 0 40 CCAB Cc1nc(CN[C@H](C(=O)N2CCOCC2)C(C)C)no1 96492096 GDDFNUYWIFZRTR-LBPRGKRZSA-N 282.344 0.351 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)N1CCC(CO)CC1 49154011 LVMOZGVZYAWWNS-LLVKDONJSA-N 266.345 0.686 0 40 CCAB CO[C@H]1CCOC2(C1)CN(c1cc(C)nc3ncnn13)C2 247829251 KQHORRDLAPRJGT-NSHDSACASA-N 289.339 0.817 0 40 CCAB Cn1cnc(C(=O)N2CCC3(CC2)OCCC[C@H]3O)c1 257274034 NJGQDNYGKPXUDP-GFCCVEGCSA-N 279.340 0.566 0 40 CCAB CN1C(=O)CCC[C@@H]2CN(CC(=O)N3CCCC3)CC[C@H]21 257229895 FZXAMABLUBIKOO-ZIAGYGMSSA-N 293.411 0.942 0 40 CCAB Cc1cccc(OC[C@@]2(O)CCN(CC(=O)O)C2)c1 585268873 BYKOXFVITVRQSP-CQSZACIVSA-N 265.309 0.895 0 40 CCAB Cc1noc(C2CN(CC(=O)NCc3ccco3)C2)n1 49482609 DJUXTVLEZBFQGC-UHFFFAOYSA-N 276.296 0.687 0 40 CCAB Cc1cccn(CC(=O)N2CCC[C@@H](C(=O)O)C2)c1=O 49751679 TWWWOUPZSODURH-LLVKDONJSA-N 278.308 0.480 0 40 CCAB COc1ccccc1S(=O)(=O)N[C@H]1CCNC1 52093571 ZPUQXTZKYUHNHW-VIFPVBQESA-N 256.327 0.335 0 40 CCAB CC[C@H](OC)C(=O)N1CCN(CC(=O)N[C@H](C)CC)CC1 58015399 SYDIUUVWFDHXBO-OLZOCXBDSA-N 299.415 0.470 0 40 CCAB CCOCCN1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1 84801340 GHTZVIWEPYKAJB-ZWNOBZJWSA-N 269.345 0.333 0 40 CCAB CN(N=O)[C@@H](CC[C@@H](O)c1cccnc1)C(=O)O 1570001193 ZXOPANHPZHIXSJ-VHSXEESVSA-N 253.258 0.962 0 40 CCAB Cc1cnc(C(=O)N2CC[C@@H](n3ccnn3)C2)cn1 206930710 MODWPQRMSUMKTP-SNVBAGLBSA-N 258.285 0.464 0 40 CCAB CS(=O)(=O)NC[C@@H](c1ccco1)N1CCSCC1 253404613 RFGDICMPNPMSOO-JTQLQIEISA-N 290.410 0.919 0 40 CCAB O=S(=O)(C1CC1)N1CCC[C@H](Oc2ncccn2)C1 575605036 KSALONPPHFGBMY-JTQLQIEISA-N 283.353 0.812 0 40 CCAB O=c1n(CC2CCC2)nc2c(-n3ccnc3)nccn12 1888881856 QZJPVGZDOHQULI-UHFFFAOYSA-N 270.296 0.877 0 40 CCAB CC(=O)N1C[C@@H](C(=O)NCC2CC2)C[C@H]2OCC[C@H]21 2055746431 DMBPXHBDZVDRMJ-YNEHKIRRSA-N 266.341 0.539 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@@H](Oc2ccncn2)C1 575610201 UNHOERBORBWJEA-SNVBAGLBSA-N 286.357 0.126 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@]2(O)C=CCCC2)no1 606440423 RBBREDUCFATWIU-ZDUSSCGKSA-N 279.296 0.509 0 40 CCAB Cc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(N)=O)S2 27028192 TTZGNYBGCUGRKJ-ZJUUUORDSA-N 275.337 0.831 0 40 CCAB CCOC(=O)[C@]1(O)C(=O)Nc2cc(OC)cc(OC)c21 78921 PCCZQYRIWLXVNZ-CYBMUJFWSA-N 281.264 0.407 0 40 CCAB biogenic CCCN([C@H]1CCNC1)S(=O)(=O)c1cn(C)c(C)n1 50252986 FFRGIHPCPYKTKG-NSHDSACASA-N 286.401 0.491 0 40 CCAB O=c1cc(CN2CCC[C@@H]2CO)nc2ccccn12 50115097 KOUCZDAKDZTGFM-GFCCVEGCSA-N 259.309 0.651 0 40 CCAB COC(=O)C1=NN[C@@H](C(=O)OC)[C@@H]1c1ccccc1 348027 CWGFYGRDBKQLLT-VHSXEESVSA-N 262.265 0.444 0 40 CCAB CCN(CC)C(=O)[C@@H](C)NC(=O)c1cc(C)on1 40534118 WYWMWMURQQRHEM-SECBINFHSA-N 253.302 0.970 0 40 CCAB CN(C)S(=O)(=O)C[C@H](O)C(Cl)(Cl)Cl 1571999 YQNLKWVHCWUGQY-BYPYZUCNSA-N 270.565 0.609 0 40 CCAB CCn1ccc(CN(C)S(=O)(=O)c2cnn(C)c2)n1 20602200 KWROKEFCMGUORC-UHFFFAOYSA-N 283.357 0.457 0 40 CCAB Cc1ccc(C(=O)N[C@H](C)CN2CCCC2=O)c(=O)[nH]1 75120661 DIIBDYOCGCWFRX-SNVBAGLBSA-N 277.324 0.424 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C[C@@H]2[C@@H]2[C@@H]1[C@H]1C=C[C@H]2CC1 101050114 DOOUAZUNWYDYSF-WGWHJZDNSA-N 259.309 0.676 0 40 CCAB C[C@@H]1CCCC[C@H]1OCCN1CCN(CC(N)=O)CC1 46054738 XVZCOVYACBUQPY-ZIAGYGMSSA-N 283.416 0.685 0 40 CCAB O=C(Cn1nnc2ccccc21)NC[C@@H]1CCOC1 41369496 GXYKHJQBBBMPMH-JTQLQIEISA-N 260.297 0.584 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 42369221 FIFPUPDHWXVPLT-DGCLKSJQSA-N 290.367 0.646 0 40 CCAB O=C1CC[C@@H](C(=O)NCCc2ccc3c(c2)OCO3)N1 61082988 JTBNJRCPDRCUQF-JTQLQIEISA-N 276.292 0.353 0 40 CCAB C[C@@H](CCc1ccco1)NC(=O)C[C@@H]1NC(=O)NC1=O 42813303 AWXRPBBUKJGNSW-WPRPVWTQSA-N 279.296 0.315 0 40 CCAB C[C@@H](c1cccs1)N(C)C(=O)C[C@@H]1NC(=O)NC1=O 42816682 LEDBLJVRISLUGD-YUMQZZPRSA-N 281.337 0.866 0 40 CCAB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1CCC[C@H](N)C1 55088778 BOPFGNTUINZERI-WYUUTHIRSA-N 267.373 0.616 0 40 CCAB CN1CCO[C@H](C(=O)N2CC[C@H]3CC[C@H](C2)N3C)C1 110652523 FGCACGOHKAUXST-UPJWGTAASA-N 267.373 0.012 0 40 CCAB C[C@@H](Cn1cncn1)NS(=O)(=O)N(C)[C@H](C)C1CC1 106793972 JQFPTNZOCKSQBM-VHSXEESVSA-N 287.389 0.231 0 40 CCAB Cc1ccc(S(=O)(=O)NN2CCOC2=O)cc1 1560476 GSFOLSVEBQRLHP-UHFFFAOYSA-N 256.283 0.641 0 40 CCAB CN(C[C@@H](O)CN1CCCNCC1)C1CCCCC1 64875785 NNWXCRVWCDOHHD-OAHLLOKOSA-N 269.433 0.907 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCO1 35605689 XACLDSAHTGTWQO-NSHDSACASA-N 267.256 0.680 0 40 CCAB in-vitro COC(=O)[C@H](C)OC(=O)[C@H]1COc2ccccc2O1 57987558 GOPQHYBPVBOOJB-GZMMTYOYSA-N 266.249 0.931 0 40 CCAB CNC(=O)COC(=O)c1cccc(OC)c1OC 3251190 CENMPPUQEARVEE-UHFFFAOYSA-N 253.254 0.607 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1CC(=O)NCc1ccco1 12799271 XCRTXXFFRWKVQS-GFCCVEGCSA-N 279.340 0.448 0 40 CCAB CCOc1ccccc1-n1nnnc1SCC(N)=O 3477785 LUOYLEKDPFZXLV-UHFFFAOYSA-N 279.325 0.638 0 40 CCAB NC(=O)[C@@H]1COCCN1C(=O)CCOc1ccc(F)cc1 91779038 JSCTWMGLNPFTQJ-LBPRGKRZSA-N 296.298 0.307 0 40 CCAB C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)O 9636017 RVNJZJNYDLOIFY-QMMMGPOBSA-N 289.291 0.445 0 40 CCAB N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 71383296 JYIUJTXFRRPARW-LLVKDONJSA-N 263.345 0.241 0 40 CCAB in-vitro Cc1nc(CN2CCCN([C@@H]3CCOC3=O)CC2)no1 89718358 SBIVMCXSRHUBAO-LLVKDONJSA-N 280.328 0.201 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)NC[C@@H](C)N1CCOCC1 89900902 BRPGULQVYFJQBC-QWHCGFSZSA-N 295.387 0.292 0 40 CCAB C[C@@H]1C[C@H]1C(=O)NC1CCC(NS(C)(=O)=O)CC1 89920470 DAKHCJNMLREFLB-AGVGLQIMSA-N 274.386 0.619 0 40 CCAB O=C(COc1ccc2c(c1)CCC2)NC(CO)CO 87751607 NRZBGSWVRGYVAL-UHFFFAOYSA-N 265.309 0.024 0 40 CCAB C[C@@H]1CN(C(=O)C2=COCC2)C[C@@H]1N1CCOCC1 76056107 NPDWNYOZIAZJQU-YPMHNXCESA-N 266.341 0.470 0 40 CCAB CNC(=O)CNC(=O)c1ccc2[nH]c(=S)oc2c1 72814272 JCYDGXHDWZPRBA-UHFFFAOYSA-N 265.294 0.966 0 40 CCAB O=C(/C=C/c1ccnc(Cl)c1)N1CCN(CCO)CC1 84613375 KIZKRFKBDYEWNW-OWOJBTEDSA-N 295.770 0.885 0 40 CCAB NC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(Br)c1 95957092 BCZDWCMNKFIEEJ-GHMZBOCLSA-N 299.168 0.870 0 40 CCAB C[C@H]1C/C(=C2\N[C@H]3CCCC[C@H]3NC2=O)C(=O)O1 33839014 IQQQUQQHKQYILQ-FJUXVLRSSA-N 250.298 0.607 0 40 CCAB CCOC(=O)CNC(=O)N1CCN(c2ccccn2)CC1 35082497 VHDPKJTWCLVRMZ-UHFFFAOYSA-N 292.339 0.476 0 40 CCAB O=C(O)[C@@H]1CC(=O)N(c2ccc(-n3cnnn3)cc2)C1 38478401 ZWXAUOPVLZQNMG-MRVPVSSYSA-N 273.252 0.100 0 40 CCAB Cc1c(C(=O)O)n[nH]c1OCC(=O)N1CCCCC1 72209333 NPUZNQMAOCSNRB-UHFFFAOYSA-N 267.285 0.808 0 40 CCAB CCOC(=O)[C@]1(C)CC(c2cnc(N)nc2)=NO1 226083128 OIPCDKYZVNMYRX-NSHDSACASA-N 250.258 0.505 0 40 CCAB O=C(C1CCN(C2CCNCC2)CC1)N1CCOCC1 40428027 WDRCEKCBFAZFGX-UHFFFAOYSA-N 281.400 0.309 0 40 CCAB O=C(NCC1CC1)[C@H]1CCC2(CN(c3nncs3)C2)O1 96239492 FDKRNYRXZZWNMY-SNVBAGLBSA-N 294.380 0.802 0 40 CCAB CC(=O)CC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CC(C)=O 95863290 HDTJSSDBVGFAIH-RYUDHWBXSA-N 282.340 0.488 0 40 CCAB CCS(=O)(=O)[C@H](CO)C(=O)c1cccc(F)c1 96518813 RSJSZZVIHPVGTA-SNVBAGLBSA-N 260.286 0.804 0 40 CCAB Cc1cccc(O[C@H]2CCN(C(=O)Cn3cncn3)C2)n1 238861936 KWDLAWKFLPCPKC-LBPRGKRZSA-N 287.323 0.661 0 40 CCAB O=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CCC1 96059643 FHGZIYSIBFXXJG-UHFFFAOYSA-N 276.340 0.153 0 40 CCAB CC(=O)N1CCO[C@@H]2CCN(c3cnccn3)CC[C@H]21 96249505 LTYYUTHMUHTPBL-CHWSQXEVSA-N 276.340 0.693 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2CN(Cc3ccncc3)C[C@@H]2C1 96080796 OBSSKCVEWWRLFB-OKILXGFUSA-N 295.408 0.795 0 40 CCAB COCCC(=O)N1CCn2cc(CN3CCCC3)nc2C1 96067967 ILYLNILBDDNZRE-UHFFFAOYSA-N 292.383 0.858 0 40 CCAB CCCS(=O)(=O)N(C)CC(=O)N1CCC(C)CC1 96429066 OYOGITUBMFMQGB-UHFFFAOYSA-N 276.402 0.917 0 40 CCAB C[C@H]1CN(C(=O)c2cccs2)CCN1S(C)(=O)=O 95989040 VCGLLUNULOZSSA-VIFPVBQESA-N 288.394 0.854 0 40 CCAB Cn1nccc1C(=O)NCCC(=O)NC1CCCC1 96192636 YTUFAJRLFVYYFE-UHFFFAOYSA-N 264.329 0.599 0 40 CCAB CCOCC(=O)N1CCOC[C@@H]1c1nc(C)c[nH]1 257273786 NIEDLAWDJDPFPU-SNVBAGLBSA-N 253.302 0.655 0 40 CCAB CN(C)C/C=C/C(=O)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1 585288980 CERTYZUOLOJIGJ-VTDTZARESA-N 293.411 0.964 0 40 CCAB COc1ncccc1NC(=O)CC[C@H]1NC(=O)NC1=O 49058616 YGWOYJIZEQBCCH-SSDOTTSWSA-N 278.268 0.017 0 40 CCAB Cc1ccc2c(c1)CC[C@H]2NC(=O)C[C@H]1NC(=O)NC1=O 56316299 CNJZMFWLCBEDMZ-VXGBXAGGSA-N 287.319 0.697 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)CCN1 88059465 HVKUXPSQNMZYFU-MRVPVSSYSA-N 276.308 0.947 0 40 CCAB CS[C@@H]1CCCCN(CCNS(C)(=O)=O)C1 95432362 OVFHWMPZQVRHHZ-SNVBAGLBSA-N 266.432 0.753 0 40 CCAB Cc1nsc(C(=O)N2[C@H]3CC[C@H]2CC(O)C3)n1 101323837 UMBRENSGSSXEHG-YUMQZZPRSA-N 253.327 0.974 0 40 CCAB CNCC(=O)N1CCO[C@@](C)(c2[nH]ncc2C)C1 205673322 SWQZQTISGAIQGP-GFCCVEGCSA-N 252.318 0.012 0 40 CCAB CCOC(=O)/C=C(/CC(=O)OCC)C(=O)OCC 4404124 IDDWGDKSBYYEPL-CLFYSBASSA-N 258.270 0.992 0 40 CCAB CCn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 7425676 PFQLKSAAODXJTI-SECBINFHSA-N 291.355 0.680 0 40 CCAB O=C(NC1CCNCC1)[C@@H]1COc2ccccc2O1 19280992 WOXDUOSVAHUWNS-ZDUSSCGKSA-N 262.309 0.695 0 40 CCAB O=S(=O)(C1CC1)N1CC[C@@H](Oc2ncccn2)C1 575604835 BXLXIILRUOATGU-SECBINFHSA-N 269.326 0.422 0 40 CCAB Cn1ncc2c(N3CC(Cn4ccnc4)C3)ncnc21 1889134417 GYRWPHXXTXJSHN-UHFFFAOYSA-N 269.312 0.696 0 40 CCAB CN1CCN(C(=O)c2cc(N)ccc2N(C)C)CC1 40292220 CWBZYTQGROKTDC-UHFFFAOYSA-N 262.357 0.722 0 40 CCAB O=C(O)[C@@H]1CC12CCN(C(=O)[C@@H]1COCCO1)CC2 262408545 IQZSEVKGRJTYAW-UWVGGRQHSA-N 269.297 0.115 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1cccs1 9915029 NRNISVJFXXXZQJ-QMMMGPOBSA-N 256.327 0.251 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)NCc2cccnc2)n1 12397409 OLPVFDYLZVMORM-UHFFFAOYSA-N 260.253 0.443 0 40 CCAB CO[C@@H](CCSC)CNS(=O)(=O)c1cn(C)cn1 1775968012 IYNNZQZVLBZXER-VIFPVBQESA-N 293.414 0.467 0 40 CCAB CO[C@@H](CCSC)CNC(=O)c1cn(C)nn1 1775967279 YDTYQTJIJKHQSM-QMMMGPOBSA-N 258.347 0.313 0 40 CCAB Cn1c(CCNC(=O)c2c[nH]nn2)nc2ccccc21 114342045 BNWRTSGOSOTUAS-UHFFFAOYSA-N 270.296 0.664 0 40 CCAB Cc1cc(C(=O)N2CC(Nc3cccnn3)C2)no1 585148994 PPMRPFMWMAHFIG-UHFFFAOYSA-N 259.269 0.710 0 40 CCAB CCN(CC)CCN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100002140 KMCWJCUNYIWRDS-ZAZJYDDPSA-N 294.351 0.195 0 40 CCAB Cc1[nH]ncc1CCCNC(=O)[C@H]1CCCCN1 50183084 SLOFGRZUTPQKLP-GFCCVEGCSA-N 250.346 0.909 0 40 CCAB CCN(CC(=O)NC)S(=O)(=O)c1c(C)noc1C 30436354 ITWIGGUFVMQXGW-UHFFFAOYSA-N 275.330 0.048 0 40 CCAB Cc1ccc(C(=O)N2CCN(C(=O)N(C)C)CC2)cn1 31505880 NHAASUVARQYPCM-UHFFFAOYSA-N 276.340 0.829 0 40 CCAB COC(=O)C(=O)[C@](F)(C(=O)OC)[C@@H](OC(C)=O)C(C)C 1676012 RSYSWZRHRYIUNQ-JOYOIKCWSA-N 292.259 0.198 0 40 CCAB O=CN1CCN(C(=S)NC2CCCCC2)CC1 6261876 QOLGUKRHHPFKFJ-UHFFFAOYSA-N 255.387 0.968 0 40 CCAB COC[C@H](C)NC(=O)c1cc2c([nH]c1=O)CCCC2=O 29602630 FMMBYSPWRTWSRN-QMMMGPOBSA-N 278.308 0.659 0 40 CCAB O=C(Cc1n[nH]c(-c2cccnc2)n1)NC[C@@H]1CCCO1 32607589 SESQXJHGERSWPN-NSHDSACASA-N 287.323 0.704 0 40 CCAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)NCCc1ccccn1 32657790 QYARZDAUIAUYRK-DGCLKSJQSA-N 275.352 0.903 0 40 CCAB Cc1nnc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)o1 54887234 HWKPSUIPTHNMCD-GFCCVEGCSA-N 294.355 0.449 0 40 CCAB CC1=CC(=O)N2C(=NC(=O)/C2=C/c2ccncc2)N1 102503883 QHOOWSODWSESLB-YFHOEESVSA-N 254.249 0.654 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]16CC1(CC1)C[C@@]56[C@@H]2[C@@H]43 104291779 IUHGBXUQVZUVDO-FSMCMOKSSA-N 283.331 0.510 0 40 CCAB COC[C@@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 525450 YFEVISBLYMKCHH-AVGNSLFASA-N 278.352 0.275 0 40 CCAB biogenic O=C(NCCO)C(=O)Nc1cccc(C(F)(F)F)c1 2898400 BRQDVQVZHRQWJZ-UHFFFAOYSA-N 276.214 0.752 0 40 CCAB O=C(O)c1ccc(CN2CCN(CO)CC2)cc1 22636747 SMTZQIVLLAZMAF-UHFFFAOYSA-N 250.298 0.452 0 40 CCAB CCS(=O)(=O)Nc1cccc(C(=O)NCCOC)c1 29462649 ZATQYOSFGAYABQ-UHFFFAOYSA-N 286.353 0.824 0 40 CCAB CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)[C@H]1CCOC1)C2 108529503 DRAOWSHIYYXVGR-SLEUVZQESA-N 280.368 0.788 0 40 CCAB O=C(O)c1cnn([C@@H]2CCS(=O)(=O)C2)c1-n1cccc1 61957866 NFCCVSKBOBXNJP-SECBINFHSA-N 295.320 0.732 0 40 CCAB COC(=O)c1ccc(C)c(NCC(=O)N2CCNC2=O)c1 12633438 SDCWGFXVRFBIKI-UHFFFAOYSA-N 291.307 0.745 0 40 CCAB CN(CCN1CCCC1=O)Cc1ccc(C(N)=O)cc1 76909571 LDAWBJMNUZDUIK-UHFFFAOYSA-N 275.352 0.840 0 40 CCAB Cc1cc(C)n(CCCNC(=O)CNC(=O)[C@H]2C[C@@H]2C)n1 58066360 DNBKQBIBHFDVJT-GWCFXTLKSA-N 292.383 0.778 0 40 CCAB CCN(CC)S(=O)(=O)N[C@@H](C)Cn1cccn1 44935990 HQMSMYLXTILQMH-JTQLQIEISA-N 260.363 0.448 0 40 CCAB CC[C@](C)(CNC(=O)Cn1cccn1)N1CCOCC1 48355673 AZRZVYKLNPEWOZ-CQSZACIVSA-N 280.372 0.500 0 40 CCAB C[C@@H]1CCc2[nH]c(=O)c(C(=O)N3CCN(C)CC3)cc2C1 49551837 OIMZBODHMQQGNW-LLVKDONJSA-N 289.379 0.887 0 40 CCAB COC[C@H](C)C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69772137 ASMLEMUXLWOAQH-STQMWFEESA-N 286.416 0.820 0 40 CCAB CC(=O)NCCNC(=O)COc1ccc2c(c1)CCC2 15527445 ALEATBLAVCIJPI-UHFFFAOYSA-N 276.336 0.806 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(c2ncc(F)cn2)C1 92700290 MYWLVUVXWXJPHW-SECBINFHSA-N 274.321 0.134 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)C[C@@H]3CCCO3)CCO2)n1 83829866 QMJVYIXZVMDVNG-WDEREUQCSA-N 294.355 0.836 0 40 CCAB CNC[C@@H]1CCN(S(=O)(=O)c2c(C)noc2C)C1 71144725 GEFSZAOQLKDZCP-JTQLQIEISA-N 273.358 0.521 0 40 CCAB CCN(CCCNc1nccnc1OC)S(C)(=O)=O 71186214 LRCYDQXAXVTEJF-UHFFFAOYSA-N 288.373 0.569 0 40 CCAB COC(=O)C[C@@H]1CSCCN1C(=O)[C@H]1CCCO1 78869188 KYAIUZADRKZWDX-NXEZZACHSA-N 273.354 0.673 0 40 CCAB C[C@@H]1CN(C(=O)CN2CC(n3cccn3)C2)C[C@@H](C)O1 72267708 ZNAFTYIZOHYILC-VXGBXAGGSA-N 278.356 0.376 0 40 CCAB Cc1cc(C(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)c(C)s1 72290758 SWKRHLMFHBIQKD-ZDUSSCGKSA-N 293.348 0.789 0 40 CCAB CC(C)OC(=O)[C@H](C)CNS(=O)(=O)N1CCCC1 72307402 ZHRMZWUHGRJNJC-SNVBAGLBSA-N 278.374 0.504 0 40 CCAB C[C@H](C(=O)N1CCOCC1)N1CCC(c2cn[nH]c2)CC1 97203200 IVWKPADIPBNCIV-GFCCVEGCSA-N 292.383 0.836 0 40 CCAB OC[C@H]1CCCN(c2cc(N3CCC[C@@H](O)C3)ncn2)C1 95351514 AIHCIJFXGPRHAW-QWHCGFSZSA-N 292.383 0.646 0 40 CCAB CN(C)C(=O)N1CC2(C1)OCC[C@@H]2CCN1CCCC1=O 306136200 PMLGGHOWBFMFGW-LBPRGKRZSA-N 295.383 0.771 0 40 CCAB CCC[C@H](C(=O)O)N(C(=O)CC)[C@H]1CCS(=O)(=O)C1 217351688 OMRSJZCPVGYULS-VHSXEESVSA-N 291.369 0.665 0 40 CCAB CC(=O)N1CCC(C(=O)N2CCC[C@H](O)C2)CC1 35187140 NLUWEQXRSLCADE-LBPRGKRZSA-N 254.330 0.228 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCc2ccccc21 74753107 LQFMUXBMNQHDNP-UHFFFAOYSA-N 268.338 0.626 0 40 CCAB NC(=O)CN1CCC[C@@H](c2cncc(-n3ccnc3)n2)C1 72355644 YMTKUIWBICRZRK-LLVKDONJSA-N 286.339 0.327 0 40 CCAB O=C(O)[C@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 49864771 ITMYKCXCEKYRQZ-LLVKDONJSA-N 267.256 0.680 0 40 CCAB CN(C)C(=O)N1Cc2nnn(C)c2[C@@H](COCC2CC2)C1 96100113 UIQUPFXKMHITJW-LLVKDONJSA-N 293.371 0.823 0 40 CCAB COCc1cncc2c1CCN(CC(=O)N(C)C)C2 248036262 UUHLPQYLQGTFKM-UHFFFAOYSA-N 263.341 0.674 0 40 CCAB COC[C@]1(N)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 242750487 ZOMIGFUFSAILRV-TUAOUCFPSA-N 273.329 0.680 0 40 CCAB CN1C(=O)[C@@H]2[C@@H](c3cccnc3)N3C(=O)CC[C@H]3[C@@H]2C1=O 248044070 PAUXSHYOAIEOKW-XYJRDEOASA-N 285.303 0.358 0 40 CCAB Cc1cc(NC(=O)c2cc(N3CCOCC3)ncn2)no1 242758451 DKZZKVDVQIDVMP-UHFFFAOYSA-N 289.295 0.862 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CO)cc1 242701531 WGRIMUKRCFFNPB-UPJWGTAASA-N 269.366 0.449 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2S(=O)(=O)c2cn[nH]c2)n1 257259093 KWUKBUNJLQXNBL-JTQLQIEISA-N 297.340 0.203 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cncnc2)n1 257328436 XFQAQLDMKFFAJN-NSHDSACASA-N 273.296 0.722 0 40 CCAB COCC(=O)N1CCC[C@H](Cc2cc(C(N)=O)ncn2)C1 257312847 UPUQIWBRFBNTPO-SNVBAGLBSA-N 292.339 0.003 0 40 CCAB O=C(Cc1noc2ccccc12)N[C@H]1CCS(=O)(=O)C1 40468078 CKORHZXFCBYASJ-VIFPVBQESA-N 294.332 0.674 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)c(C)c1F 262450744 QXKVRGHXQVQWEK-ZETCQYMHSA-N 291.300 0.894 0 40 CCAB Cc1n[nH]c(C)c1CN1C[C@H](CC(=O)N(C)C)[C@@H](O)C1 585275842 KGDHBLMWBBQIJD-AAEUAGOBSA-N 280.372 0.298 0 40 CCAB CO[C@@H]1COC[C@@H](CNCc2ccccc2F)[C@@H]1O 585286092 JBUPYAXUPUYIIJ-BNOWGMLFSA-N 269.316 0.938 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)NCCN1CCOCC1 42950387 KLFONQIKJOKKBE-UHFFFAOYSA-N 296.371 0.765 0 40 CCAB Cc1nccc(C(=O)NCCN2C[C@H](C)O[C@H](C)C2)n1 48326217 LFPLIBXZBAINTO-PHIMTYICSA-N 278.356 0.624 0 40 CCAB O=C(COc1ccc(F)cc1)N[C@H]1CCCNC1=O 49498038 DWNQKOXWALQLMH-NSHDSACASA-N 266.272 0.599 0 40 CCAB Cc1ccc(CCC(=O)N[C@@H]2CCC(=O)NC2=O)cc1 89753581 OHDCXNLSXWMXCP-GFCCVEGCSA-N 274.320 0.849 0 40 CCAB Cc1ncnc(C(=O)N[C@H]2CCSC2=O)c1C 1888834205 SYMJIGUMWZZHTI-QMMMGPOBSA-N 251.311 0.855 0 40 CCAB Cc1cc(C)n([C@@H]2[C@@H](O)[C@H](NCC3CC3)[C@H]3CO[C@@H]2O3)n1 1534639794 FGUKFEVESKVLEL-ARILJUKYSA-N 293.367 0.525 0 40 CCAB C[C@@H]1CN(c2ccccc2S(C)(=O)=O)CCN1 15443337 RJUFAYISIZRGRO-SNVBAGLBSA-N 254.355 0.888 0 40 CCAB Cc1nn2c(nnc3c(=O)[nH]c(=O)[nH]c32)c1-c1ccccc1 5532308 PCTBFFAXZUQNON-UHFFFAOYSA-N 294.274 0.630 0 40 CCAB C1CN(C[C@@H]2CC[C@H](CN3CCOCC3)O2)CCO1 17300668 XHDXKSCPCWEIEC-OKILXGFUSA-N 270.373 0.198 0 40 CCAB OCCN[C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O 19293880 MPOKUXWSCUJECE-ZIAGYGMSSA-N 268.332 0.343 0 40 CCAB CC(C)c1noc(CN2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889084178 ULLVGSMKPROCTL-LLVKDONJSA-N 294.355 0.672 0 40 CCAB Cc1cc(C)n(-c2ccc(=O)n(C3CCNCC3)n2)n1 1776001919 SJUJGKSWNFJFHQ-UHFFFAOYSA-N 273.340 0.970 0 40 CCAB COCC(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C 253473175 RYUNDVGSQQWGHK-UHFFFAOYSA-N 285.325 0.402 0 40 CCAB Cc1nnc(CN2CCC[C@@H](NC(=O)C3CC3)C2)o1 1006533141 ZOJHUZIIELEPAF-LLVKDONJSA-N 264.329 0.869 0 40 CCAB O=C(NC1CCOCC1)N1CC(Cn2ccnn2)C1 585386163 ULPSDTGAFKKSRP-UHFFFAOYSA-N 265.317 0.099 0 40 CCAB COc1ncccc1CNC(=O)C1=COCCO1 30307504 ZTANUNKPGQDIJB-UHFFFAOYSA-N 250.254 0.595 0 40 CCAB COc1ccccc1C(=O)N1CCN([C@H](C)C(=O)O)CC1 20180675 YPVSSCZERQBAQI-LLVKDONJSA-N 292.335 0.926 0 40 CCAB CN(C)S(=O)(=O)N(C)c1cccc(CCC(=O)O)c1 20227337 YPGHBYXWASRCKA-UHFFFAOYSA-N 286.353 0.946 0 40 CCAB COc1cc2ncn(CC(=O)O)c(=O)c2cc1OC 7975006 BLAOOJUJAXUDSB-UHFFFAOYSA-N 264.237 0.498 0 40 CCAB O=C1NC(=S)NC(=O)C1Nc1ccc(Cl)cc1 1689636 OGKNZEBUGIUACC-UHFFFAOYSA-N 269.713 0.651 0 40 CCAB CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O 3647577 VVSWDMJYIDBTMV-YOVYLDAJSA-N 282.292 0.194 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)C2=COCCO2)cc1 4275467 CXQWGMKHATZJTG-UHFFFAOYSA-N 284.293 0.161 0 40 CCAB O=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1 7216352 FDPUVMFYXDEEID-UHFFFAOYSA-N 276.264 0.085 0 40 CCAB O=C(O)C12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2 100715024 ZGOHSJGPNWPPHD-RASWZSJKSA-N 299.120 0.699 0 40 CCAB Cc1cc(NC(=O)Cn2nnc(-c3ccccc3N)n2)no1 414504 ABUHSDOPNYVFIV-UHFFFAOYSA-N 299.294 0.857 0 40 CCAB CCCCCOC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 53943752 JJNNHQQIDIGTTL-NSHDSACASA-N 277.386 0.839 0 40 CCAB COC(=O)c1ccc(=O)n(CC(=O)NCc2ccco2)c1 22190536 HIGPDVYTDXQKHD-UHFFFAOYSA-N 290.275 0.544 0 40 CCAB CC(=O)c1ccc(NC(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1 41718061 GOKJZKJJVNEMLL-NEPJUHHUSA-N 292.291 0.941 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1 42433676 LXFICKOAUSAPON-JTQLQIEISA-N 256.327 0.414 0 40 CCAB in-vitro CC(=O)N1CCCN(C(=O)[C@@H](N)CC(C)C)CC1 42681421 BKEAIVPLIIWDRB-LBPRGKRZSA-N 255.362 0.441 0 40 CCAB Cn1cc(CN[C@H]2CCCN(c3ncccn3)C2)nn1 54860031 JGSKWFIMLMYQDK-NSHDSACASA-N 273.344 0.364 0 40 CCAB C[C@@H](O)CNC(=O)N[C@@H]1CCCN(c2ncccn2)C1 43002272 HVQOXQKGSKWNIL-GHMZBOCLSA-N 279.344 0.125 0 40 CCAB O=C(NCCCOC[C@@H]1CCCO1)c1cnccn1 55145971 GZHCSLBLKPISBE-NSHDSACASA-N 265.313 0.792 0 40 CCAB CC[C@H](C)[C@@H](NC(N)=O)C(=O)N1CCCC[C@@H]1C(=O)OC 106098625 FDBUWJKECMDIBR-HBNTYKKESA-N 299.371 0.624 0 40 CCAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)O)C1=O 12504933 BYNVPEAJZWNGHA-LBPRGKRZSA-N 266.228 0.677 0 40 CCAB NS(=O)(=O)c1cccc(CNC(=O)c2ccncc2)c1 25273770 YLMUMRYPRFBIQF-UHFFFAOYSA-N 291.332 0.659 0 40 CCAB O=C(NCc1ccnc(N2CCOCC2)c1)[C@@H]1CCCO1 25289762 SFUGXHWBASMFME-ZDUSSCGKSA-N 291.351 0.713 0 40 CCAB Cc1cc(NCCC(=O)N2CCCC2)n2ncnc2n1 57584477 VVWGBDFVQMWUBT-UHFFFAOYSA-N 274.328 0.857 0 40 CCAB CCCc1n[nH]c(S[C@@H](C)C(=O)N2CCNC2=O)n1 12879656 XMRZTZMUPBUEDI-ZETCQYMHSA-N 283.357 0.790 0 40 CCAB CC(=O)Nc1cccc(OS(=O)(=O)N(C)C)c1 38637570 SYBYTWGFALJZPA-UHFFFAOYSA-N 258.299 0.830 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cccs1 4002041 NTCXWOKLKOCUSV-SFYZADRCSA-N 291.350 0.045 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccc(C)cc1)OC 5183967 JLKBJVNQEBPGPC-UHFFFAOYSA-N 266.297 0.669 0 40 CCAB C[C@@H](Sc1nnc(-c2cccs2)n1N)C(N)=O 4536999 CHTKHIPXDOKERG-RXMQYKEDSA-N 269.355 0.686 0 40 CCAB COC(=O)c1ccc(Cn2nc(C(N)=O)ccc2=O)cc1 69600671 FKFAWXDMDOTERG-UHFFFAOYSA-N 287.275 0.177 0 40 CCAB CC[C@H](C)N(C)CCNC(=O)CN1CCCC1=O 66137176 OKALVEDNGORCDX-NSHDSACASA-N 255.362 0.455 0 40 CCAB CCNS(=O)(=O)c1ccc(C(=O)NOC)cc1 17821968 HLYXWPUDMJHPER-UHFFFAOYSA-N 258.299 0.276 0 40 CCAB COc1ccc(-n2c(=O)[nH]c(=O)c3sc(N)nc32)cc1 8733313 UUJJTOKBCOMGMS-UHFFFAOYSA-N 290.304 0.726 0 40 CCAB NC(=O)[C@H]1CCCCN1CC(=O)NCc1ccc(F)cc1 9256255 DSOCWJAHEGRAIQ-CYBMUJFWSA-N 293.342 0.782 0 40 CCAB NS(=O)(=O)c1cccnc1NCc1ccco1 19815558 YBSFGPPVRXOOOL-UHFFFAOYSA-N 253.283 0.934 0 40 CCAB CO[C@@H](C(=O)N1CCN(CC(N)=O)CC1)c1ccccc1 71852361 ADALLESAPIENBI-CQSZACIVSA-N 291.351 0.004 0 40 CCAB CN1C[C@@H](NC(=O)c2cc(-c3ccco3)on2)CC1=O 72063093 VDVYDRCDEIMHEU-QMMMGPOBSA-N 275.264 0.895 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@H]2CCC(=O)NC2)c(=O)[nH]1 84072659 GEDVYEOKYOMHMX-JTQLQIEISA-N 277.324 0.134 0 40 CCAB Cc1csc([C@H]2CCCN(C(=O)Cn3cnnn3)C2)n1 72298836 LHBRCGQUYOYQBX-JTQLQIEISA-N 292.368 0.844 0 40 CCAB C[C@@H]1CN(C)c2ccccc2CN1C(=O)c1n[nH]c(O)n1 89941200 QGLIZWUGQMTFCJ-SECBINFHSA-N 287.323 0.991 0 40 CCAB Cc1cc(NC(=O)CN2CCn3ccnc3C2)no1 97201746 VZSAQYKAANATLS-UHFFFAOYSA-N 261.285 0.634 0 40 CCAB CCO[C@@H]1C[C@@H](O)C12CCN(c1nccn(C)c1=O)CC2 95403270 SYEWJKRGDQARMR-VXGBXAGGSA-N 293.367 0.537 0 40 CCAB Cc1ccc(CC(=O)N2CCN(CC(N)=O)CC2)cc1C 73805605 PHKJFWZQBZZSQU-UHFFFAOYSA-N 289.379 0.475 0 40 CCAB CCOC(=O)CCN[C@@H](CC(=O)OCC)C(=O)OCC 79384342 SQWGWSHHYFPBRL-JTQLQIEISA-N 289.328 0.414 0 40 CCAB COCCC(=O)N1CCC[C@H]1Cc1nccn1C 72383353 JVQGMXDHMNNLSR-NSHDSACASA-N 251.330 0.990 0 40 CCAB CC(=O)N(C[C@H]1CCCN(C(=O)[C@H](C)N)C1)C(C)C 79417718 QQFQPOLQBSCQJF-AAEUAGOBSA-N 269.389 0.829 0 40 CCAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCNCC1)C[C@@H]2O 85385615 BHCFREMODYCRNQ-GLQYFDAESA-N 266.385 0.996 0 40 CCAB CCOC(=O)c1c(C)nn2c1ncc1c(=O)n(O)ccc12 40397949 QNGUKGIFMMDVJJ-UHFFFAOYSA-N 288.263 0.767 0 40 CCAB CNC(=O)C(=O)Nc1cccc(C(=O)c2nccn2C)c1 44921366 KCUIPPUTVIQXHY-UHFFFAOYSA-N 286.291 0.336 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCN(c2ccnc(N(C)C)n2)CC1 96416569 HFXDRVLHXNLRTC-VXGBXAGGSA-N 289.383 0.847 0 40 CCAB COCC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2c1cnn(C)c1 96186517 GNSMGNKYLDEFOT-RYUDHWBXSA-N 292.339 0.163 0 40 CCAB CN1C(=O)C2(CCN(S(C)(=O)=O)CC2)c2ccccc21 96052504 PKPFEGYCTZPQCI-UHFFFAOYSA-N 294.376 0.956 0 40 CCAB COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccco1)C2 247884012 QYZDWXHXHZYSJD-JTQLQIEISA-N 299.348 0.555 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1cccnc1 257279556 OHFDSQAKYOFYTE-ZDUSSCGKSA-N 290.367 0.362 0 40 CCAB COc1ncccc1C(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O 257311779 UKYPGHFSGLIQBH-JHJVBQTASA-N 294.351 0.827 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)Cn2nc(C)cc2C)[C@H]1O 257269950 MSCUKJRTQHBDFT-UMVBOHGHSA-N 295.383 0.935 0 40 CCAB O=C1NCCN1C(=O)N1CCC2(CC1)OCCS2 96120474 AAIQUMRZDZXKKD-UHFFFAOYSA-N 271.342 0.687 0 40 CCAB O=C(CC[C@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1 46174127 FLQPQJGZRBWBCD-VHSXEESVSA-N 261.343 0.249 0 40 CCAB CN(C)c1ccc(C(=O)Nc2ccn(CC(N)=O)n2)cn1 58246904 ZBDQTADOSVOTML-UHFFFAOYSA-N 288.311 0.082 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCN(c2cccc(F)n2)C1 95407763 JYALZGHKOUJALO-JTQLQIEISA-N 287.360 0.986 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(C3CCCC3)C[C@@]23C=C[C@H]1O3 100001986 SZDGAPWYJPRMQH-DEKYYXRVSA-N 263.293 0.796 0 40 CCAB in-vitro CNC(=O)CCN1CCN(CC(F)(F)C(F)F)CC1 79311817 BNUMCDVXAQGJFC-UHFFFAOYSA-N 285.285 0.641 0 40 CCAB Cn1nccc1C(=O)NCC1(O)CCSCC1 95962505 JAWRABCEUNAIGY-UHFFFAOYSA-N 255.343 0.408 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1ccc2c(c1)ncn2C 195553957 RSMNNKFYQVRELG-YPMHNXCESA-N 274.324 0.290 0 40 CCAB O=C(c1nc(-c2ccccn2)no1)N1CCOCC1 12407365 WNTBDYPDOAROHO-UHFFFAOYSA-N 260.253 0.604 0 40 CCAB O=C1C[C@H](NCCc2cnc[nH]2)C(=O)N1c1ccccc1 17009223 SVTSOEYXMAJPLO-ZDUSSCGKSA-N 284.319 0.874 0 40 CCAB CN(C)CCN[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O 19582950 GGNAFPCTVPMJOS-HZPDHXFCSA-N 295.402 0.912 0 40 CCAB C[C@H]1CCC[C@H](C)N1C(=O)CN1CCC(C(N)=O)CC1 8318117 JWBBOBANFOBDAE-RYUDHWBXSA-N 281.400 0.973 0 40 CCAB CC(C)(C)NC(=O)[C@@H]1CCN([C@@H]2CCCNC2=O)C1 1889070560 ZFOVEUXCMDAVRD-GHMZBOCLSA-N 267.373 0.502 0 40 CCAB CN(Cc1cc(=O)n(C)c(=O)n1C)C1CCCC1 32863686 HQVDTPVDYGBBPS-UHFFFAOYSA-N 251.330 0.458 0 40 CCAB CN1C[C@@]2(CCN(C(=O)c3cscn3)C2)COCC1=O 2037985093 XSIJORQLCNMAOK-CYBMUJFWSA-N 295.364 0.464 0 40 CCAB CN(C)c1nccc(NCc2nc(C(N)=O)co2)n1 664196449 WQCIABRUKUMDII-UHFFFAOYSA-N 262.273 0.242 0 40 CCAB COc1cnc(O[C@@H]2CCN(CC(=O)NC3CC3)C2)nc1 2087045669 AXQMGGZJLYPICW-LLVKDONJSA-N 292.339 0.217 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC(n2ccnn2)C1 225694019 JKUFXSCCVFYHEQ-UHFFFAOYSA-N 283.313 0.129 0 40 CCAB C[C@@H]1CN(c2ncccn2)CCN1Cc1cnn(C)c1 2298028490 QHPHNMPIKBRPKG-GFCCVEGCSA-N 272.356 0.921 0 40 CCAB CNC(=O)CNC(=O)c1csc(Br)c1 30118874 BTBQLHLXFAEZRP-UHFFFAOYSA-N 277.143 0.986 0 40 CCAB Cc1cc(CN2C(=O)N[C@@]3(CCSC3)C2=O)on1 31078546 KPFIIPXMUHFNBE-LLVKDONJSA-N 267.310 0.911 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCCC[C@@H]1C 40480275 NYIQCJITCHYFGS-VIFPVBQESA-N 279.340 0.705 0 40 CCAB CN1C[C@@H](C(=O)N2CCN(c3nccs3)CC2)CC1=O 28937757 JILMIBGVJKYWGP-JTQLQIEISA-N 294.380 0.270 0 40 CCAB CC(=O)NCCNC(=O)c1ccn(-c2ccccc2)n1 40513914 WREUMMFRPDIZGH-UHFFFAOYSA-N 272.308 0.738 0 40 CCAB COC(=O)C(=O)[C@@](F)(C(=O)OC)[C@@H](OC(C)=O)C(C)C 1676010 RSYSWZRHRYIUNQ-CABZTGNLSA-N 292.259 0.198 0 40 CCAB O=C(O)[C@@H]([C@@H]1NCCS1)N1C(=O)c2ccccc2C1=O 1707359 QNFIQGFJXILBFE-NXEZZACHSA-N 292.316 0.398 0 40 CCAB in-vitro Cn1c(=O)c2[nH]c(-c3ccncc3)nc2n(C)c1=O 527234 JYDGYFVFOFEYJU-UHFFFAOYSA-N 257.253 0.022 0 40 CCAB COc1nc(N(C)C)nc(-n2cnc(SC)n2)n1 20733477 ZFCJZDOZJPMNSS-UHFFFAOYSA-N 267.318 0.249 0 40 CCAB C[S@](=O)c1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)cc1 42379671 VPTVQCRWNUUWPO-PRWKNARSSA-N 294.376 0.762 0 40 CCAB Cc1cccc(N2CCN(CCC(=O)NC(N)=O)CC2)c1 12542226 YUNYZLUPGKBNAH-UHFFFAOYSA-N 290.367 0.702 0 40 CCAB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)C(=O)Nc1ccccc1 56017862 PEOZHDLPRYSAAY-MNOVXSKESA-N 289.335 0.738 0 40 CCAB CCNC(=O)C(=O)NCc1cc(Cl)c2c(c1)OCCO2 58162830 HAUHSUFMAWUQLC-UHFFFAOYSA-N 298.726 0.864 0 40 CCAB CCNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O 409124976 CUUAHHYSPXBYBS-UHFFFAOYSA-N 274.317 0.728 0 40 CCAB COc1ccc(O)c(C(=O)N2CCO[C@H](CC(=O)O)C2)c1 91293575 NDJCLVMLSHKOOM-SNVBAGLBSA-N 295.291 0.717 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)NC[C@@H]1CCCO1 48331424 MPILKUHVBWINDD-MNOVXSKESA-N 252.318 0.750 0 40 CCAB Cc1nn(C)c2ncc(NC(=O)[C@H](C)NC(N)=O)cc12 48927941 MAOPNZYNVWBRFQ-ZETCQYMHSA-N 276.300 0.272 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 5120210 QYJMQWOFXRRVMH-UHFFFAOYSA-N 282.321 0.010 0 40 CCAB Nc1nonc1-n1nncc1-c1ccc2c(c1)OCO2 4343413 XLECHWDKFHNPRF-UHFFFAOYSA-N 272.224 0.628 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H](C)N)o1 6232586 HQMPCNJPAVOQRZ-SCSAIBSYSA-N 283.313 0.067 0 40 CCAB COCCCN1CCN(Cc2nccn2C)CC1 69463990 QEAAKNNYFZTULM-UHFFFAOYSA-N 252.362 0.574 0 40 CCAB COc1cccc([C@@H](NS(N)(=O)=O)c2nccn2C)c1 65429380 OPCBBZORIPRLNY-LLVKDONJSA-N 296.352 0.311 0 40 CCAB CC(=O)N1CCN(C(=O)N[C@@H](C)Cn2cccn2)CC1 65614777 DCTAUUFVFZLSIV-NSHDSACASA-N 279.344 0.145 0 40 CCAB O=C(CN1C(=O)CCC1=O)c1ccc2c(c1)OCCO2 5870681 LVFQFGSIKJSJRH-UHFFFAOYSA-N 275.260 0.790 0 40 CCAB O=S1(=O)CC[C@@H](N2CCN(c3ccccc3)CC2)C1 15084356 CFZMSCSORUFMQZ-CQSZACIVSA-N 280.393 0.996 0 40 CCAB C[C@H]1CNCC[C@H]1NS(=O)(=O)N1CCC[C@@H](C)C1 94345793 LMCIOTHOTMDASU-GRYCIOLGSA-N 275.418 0.551 0 40 CCAB O=S1(=O)C[C@@H](N2CCCC2)[C@@H](NCC2CC2)C1 89819084 SERYTPXFZRJFAW-NWDGAFQWSA-N 258.387 0.247 0 40 CCAB C[C@H](NC(=O)NCc1nnc2n1CCC2)[C@@H]1CCCO1 89894350 WSQJWPWIZUKCDD-UWVGGRQHSA-N 279.344 0.591 0 40 CCAB CN(C)C(=O)CNS(=O)(=O)c1cccc(F)c1 9365461 NXONLYNCTKNVPG-UHFFFAOYSA-N 260.290 0.192 0 40 CCAB NC(=O)[C@H]1CN(C(=O)CC2(N)CCC2)c2ccccc21 97019822 QPXWPJJNSFOJEE-NSHDSACASA-N 273.336 0.874 0 40 CCAB CN1CCO[C@@H](C(=O)N2CCOC[C@H]2c2cccn2C)C1 97162823 OIPKCLXNKKYWII-UONOGXRCSA-N 293.367 0.256 0 40 CCAB Cc1cnc(S(=O)(=O)[C@H](C)C(=O)NC(C)(C)C)nc1 95352900 DWKIWJGFEUQESD-SECBINFHSA-N 285.369 0.862 0 40 CCAB CN(C)C(=O)CN1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1 306133292 MHRKHEGEFZERQK-KGLIPLIRSA-N 293.415 0.055 0 40 CCAB O=C1CCSC[C@H](C(=O)NCc2ccncc2)N1 75171326 UPVGHLOVIJNGMI-SNVBAGLBSA-N 265.338 0.320 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCO2 218136695 QFZIYKCGKKKGOG-AXFHLTTASA-N 284.289 0.627 0 40 CCAB C[C@H](NC(=O)CN(C)S(=O)(=O)N(C)C)c1ccccc1 225961845 DSYIQIHCSIBPPW-NSHDSACASA-N 299.396 0.602 0 40 CCAB Cc1cnn(CCCNC(=O)C[C@H]2CSCCN2)c1 195544092 GYQIHGDPFVHAGT-LBPRGKRZSA-N 282.413 0.793 0 40 CCAB Cc1nsc(N2CCN(c3ncccn3)CC2)n1 266029587 RNUVXXNUQKNRQG-UHFFFAOYSA-N 262.342 0.963 0 40 CCAB O=C(O)[C@@H]1CCN(c2cc(-n3ccnc3)ncn2)C1 96517268 VKCBJDWIEMKBGL-SECBINFHSA-N 259.269 0.573 0 40 CCAB COCC(=O)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1 96047759 LSUXQVUWSFIVTA-BXUZGUMPSA-N 292.339 0.295 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CO)cc1 242688401 VPGRLJSUJARDSN-WOPDTQHZSA-N 255.339 0.195 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)N[C@@H]1CCCC[C@H]1C 243438441 NAJDWYFZDSEEPV-GMTAPVOTSA-N 256.346 0.568 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)CO 242548888 LZNHYMKJECPUMQ-IJLUTSLNSA-N 289.784 0.930 0 40 CCAB COC(=O)[C@@H]1C[C@@H](NC(C)=O)[C@H](c2ccccc2)N1 257273999 NJCWIWFHPOBAFS-AGIUHOORSA-N 262.309 0.767 0 40 CCAB O=C(NCc1cn(-c2ccncc2)nn1)c1ccccn1 390831779 UWYSKTFTYBRVQV-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB COCCn1cc(NC(=O)NC[C@@H]2CCOC2)cn1 48353625 ZOCIZCHLXBSJLQ-JTQLQIEISA-N 268.317 0.688 0 40 CCAB COCCN(CC(N)=O)CC(=O)N(C)c1ccccc1 65540646 SRHGQGLGLVEQHC-UHFFFAOYSA-N 279.340 0.083 0 40 CCAB CN1C[C@H](NC(=O)NCc2ccc(F)cc2)CC1=O 75158391 VKBYQXJBOHFMOT-LLVKDONJSA-N 265.288 0.856 0 40 CCAB COC(=O)[C@@H](CC(C)C)NC(=O)N1CCOCC1 196545 LDOUBPICHHBOHD-SNVBAGLBSA-N 258.318 0.616 0 40 CCAB Cn1ccc(NS(=O)(=O)C[C@@H]2CCCCO2)n1 76935677 CZCBOIDNUIRAJR-VIFPVBQESA-N 259.331 0.731 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CCOc1ccccc1 88375002 JKNLXYSMTKIORZ-GFCCVEGCSA-N 279.292 0.768 0 40 CCAB CCOc1ccc(C(=O)N[C@@H]2CCC(=O)NC2=O)cc1 89755597 WYFZVKIMKVNDQR-LLVKDONJSA-N 276.292 0.620 0 40 CCAB C[C@H]1[C@@H](C)N(C(=O)c2cccnc2)CCS1(=O)=O 121888745 CUKTZMSOIKSEMP-ZJUUUORDSA-N 268.338 0.729 0 40 CCAB CCNc1nc(N2CCOCC2)nc(N(C#N)C(C)C)n1 5016862 OOOAQZRJBNVKCG-UHFFFAOYSA-N 291.359 0.836 0 40 CCAB CCc1nc2n(n1)[C@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2 17023172 JWHOVMXFTRWHSI-BDAKNGLRSA-N 293.327 0.019 0 40 CCAB S=c1[nH]cnc2c1ncn2CN1CCOCC1 17377282 DWPFWHPKJVNYCQ-UHFFFAOYSA-N 251.315 0.779 0 40 CCAB O[C@@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@H]1O 900871 JKZMYBLUKAMPKM-IGQOVBAYSA-N 287.315 0.749 0 40 CCAB biogenic,in-vitro CCOC(=O)[C@@H]1CS[C@@H](c2c(CO)cnc(C)c2O)N1 13214945 LHRDSMYOJHQUCW-CABZTGNLSA-N 298.364 0.855 0 40 CCAB CN(CCC(=O)NC1CC1)CC(=O)NCc1ccco1 26904110 KOBJGBFYWRWEHN-UHFFFAOYSA-N 279.340 0.496 0 40 CCAB CCS(=O)(=O)NCCNC(=O)c1ccc(C)nc1 31220473 FAEXIXZFMHMBPP-UHFFFAOYSA-N 271.342 0.059 0 40 CCAB O=C(NCc1cccnc1N1CCOCC1)C1CC1 31327000 ABMNZFNMVGODTF-UHFFFAOYSA-N 261.325 0.944 0 40 CCAB O=C(CN1CCNCC1)NCCc1ccc(Cl)cc1 23292085 OAKIWSDVQBTQRY-UHFFFAOYSA-N 281.787 0.904 0 40 CCAB Nc1nccnc1C(=O)NCc1ccc2c(c1)OCO2 32860437 OZDYTXUZKPCPCS-UHFFFAOYSA-N 272.264 0.718 0 40 CCAB N=C1NC(=O)[C@@H](CN2C(=O)c3ccccc3C2=O)S1 239563084 UWDRPCUCDARWSQ-MRVPVSSYSA-N 275.289 0.449 0 40 CCAB CCCc1cc(=O)[nH]c2nnc(SCC(=O)NC)n12 4250291 JIHNHRYAGLEFFI-UHFFFAOYSA-N 281.341 0.208 0 40 CCAB CNS(=O)(=O)CCCN1CCO[C@@H]2CCC[C@@H]21 79354406 BYFPWQXHRMXDCJ-WDEREUQCSA-N 262.375 0.179 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)CCCC(=O)O)cc1 147855 LWQOMLSINAECDO-UHFFFAOYSA-N 286.309 0.527 0 40 CCAB COC(=O)CCCNC(=O)CN1CCCC[C@@H]1C 40466124 ZUXJNDGLXMBSIV-NSHDSACASA-N 256.346 0.930 0 40 CCAB CN(C)c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccn1 40513603 AWCHEQBBZIYJFQ-JTQLQIEISA-N 283.353 0.065 0 40 CCAB CC1(C)c2ccccc2N2CC(=O)N(CC(N)=O)[C@@]21C 4302017 ZGDFJBZUNCYXMP-OAHLLOKOSA-N 273.336 0.828 0 40 CCAB O=C(O)[C@@H]1CC[C@H](O)N1C(=S)NCc1ccccc1 4834061 AZGXAYOCLPMSRX-QWRGUYRKSA-N 280.349 0.929 0 40 CCAB C[C@H](C1CC1)N(CC(=O)N1CCNC(=O)C1)C1CC1 29725406 OZIALDFUGFSXRF-SNVBAGLBSA-N 265.357 0.208 0 40 CCAB COCC[C@H](NC(=O)[C@@H]1OCCc2ccccc21)C(=O)O 52785144 TXPSSNOMLHRUAH-QWHCGFSZSA-N 293.319 0.906 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)Cc2n[nH]c3ccccc23)C1 20600129 BADVXGWNBAOQRP-JTQLQIEISA-N 286.335 0.829 0 40 CCAB CCS(=O)(=O)N1CCN(C(=O)CC(C)(C)C)CC1 53646062 QDAOPZGVXMZDGF-UHFFFAOYSA-N 276.402 0.917 0 40 CCAB CCN1C[C@H](C(=O)NCCN2CCC(C)CC2)CC1=O 46957653 GTALYUIGOFFHNB-CYBMUJFWSA-N 281.400 0.703 0 40 CCAB COC[C@@H](C)NC(=O)CS(=O)(=O)c1ccccc1F 42648659 JPVLNEDBRIRGFN-SECBINFHSA-N 289.328 0.751 0 40 CCAB CC[C@@H](C)N(CC(=O)O)C(=O)CN1C(=O)NC(C)(C)C1=O 37590622 ULFOIAJJFAGMRP-MRVPVSSYSA-N 299.327 0.029 0 40 CCAB COC(=O)c1cccc(OS(=O)(=O)N(C)C)c1 3052330 OZSHONVWUXQGGL-UHFFFAOYSA-N 259.283 0.658 0 40 CCAB CNC(=O)CCNC(=O)Nc1cccnc1N1CCCC1 47540828 QITBFOGEAOYDEH-UHFFFAOYSA-N 291.355 0.939 0 40 CCAB C[C@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccc2c(c1)COC2 107142664 LBJVZMBXQFKYIF-IINYFYTJSA-N 296.392 0.945 0 40 CCAB Cc1sc2ncnc(N3CCN[C@@H](C(N)=O)C3)c2c1C 57423100 KDRJSMXCPWPCHU-SECBINFHSA-N 291.380 0.572 0 40 CCAB CNC(=O)[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 58196674 RWRFAOLXPBTXGQ-MNOVXSKESA-N 297.399 0.522 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H]2CCNC2)cc1C 36284577 AMPQTBJWHLPVEI-NSHDSACASA-N 254.355 0.944 0 40 CCAB NC(=O)c1ccc(C(=O)N2CCC(C(N)=O)CC2)s1 58429561 JSNBBUQUBMBEOI-UHFFFAOYSA-N 281.337 0.185 0 40 CCAB C[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccnc1 48068048 VQZSSDMHYGWQAL-QWRGUYRKSA-N 297.380 0.877 0 40 CCAB CCOc1ncccc1NC(=O)N[C@@H]1CCS(=O)(=O)C1 48202314 IZXDXJSWPZCXHN-SECBINFHSA-N 299.352 0.789 0 40 CCAB CNC(=O)NC(=O)CCn1nnc(-c2ccccc2)n1 48309918 FHFFRJYNOHEXAB-UHFFFAOYSA-N 274.284 0.186 0 40 CCAB O=C1CN(S(=O)(=O)c2ccc(Cl)s2)CCN1 3487100 VVKRISDCYJSGMU-UHFFFAOYSA-N 280.758 0.522 0 40 CCAB CCN(CC(=O)O)S(=O)(=O)c1cccnc1Cl 38016961 ULRUIZHNSQDQSO-UHFFFAOYSA-N 278.717 0.830 0 40 CCAB in-vitro C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)S(C)(=O)=O 48903455 CRZUOXOVOJAKIX-QMMMGPOBSA-N 292.382 0.286 0 40 CCAB NC(=O)CN1CCC[C@@H](C(=O)NC2CCCCC2)C1 49442807 RWUCAAFREMRVKT-LLVKDONJSA-N 267.373 0.633 0 40 CCAB CCCN1C[C@H](C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C 4314508 LGSHAXOGBPZJKX-QMMMGPOBSA-N 277.328 0.289 0 40 CCAB Cn1cnnc1[C@H]1CCCN(C(=O)NC[C@H]2CCCO2)C1 65410732 XKYLSEDZCUKIFH-NWDGAFQWSA-N 293.371 0.883 0 40 CCAB N[C@H](C(=O)O)C12CC3CC(C1)CC([C@H](N)C(=O)O)(C3)C2 4747292 JOQCTWDVUPQENU-BCGDNCOUSA-N 282.340 0.397 0 40 CCAB CC(C)[C@H](OC(=O)c1ccco1)C(=O)NC(N)=O 5856980 XQMYUHAIQTVFSG-QMMMGPOBSA-N 254.242 0.656 0 40 CCAB COc1ccc(C2=NO[C@H]3[C@@H]2[C@H](O)[C@@H]2OC[C@H]3O2)cc1 15079620 NWHLNXDPGKNJEM-JPKGWIMLSA-N 277.276 0.530 0 40 CCAB CNc1n[nH]c(N)c1S(=O)(=O)c1ccccc1 67172686 YXVOUPHTWMCEDO-UHFFFAOYSA-N 252.299 0.866 0 40 CCAB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nccs2)C1=O 7401087 IYMBWBHPGVKOIP-GFCCVEGCSA-N 294.336 0.802 0 40 CCAB CN(CCS(=O)(=O)CCC(N)=O)c1ccccc1 7589387 BJGWVDSLTGYWOX-UHFFFAOYSA-N 270.354 0.413 0 40 CCAB Nc1cccnc1N1CCN(C2CCOCC2)CC1 69290436 YLDHXRDCYIWFOA-UHFFFAOYSA-N 262.357 0.965 0 40 CCAB Cc1nccn1-c1cc(CNC(=O)[C@H]2CCC(=O)N2)ccn1 69391554 VRQLCKVGSPAKFU-GFCCVEGCSA-N 299.334 0.471 0 40 CCAB CN(C)C(=O)CNC(=O)CCc1ccccc1F 8359474 CPVLIABQSVNGCS-UHFFFAOYSA-N 252.289 0.963 0 40 CCAB O=C(NCCO)c1cc(-c2ccc3c(c2)CCO3)n[nH]1 96113709 RKBPWEXOVLFSBX-UHFFFAOYSA-N 273.292 0.734 0 40 CCAB biogenic COC(=O)[C@@H]1C[C@@H](O)CN1Cc1c(C)noc1C 71892890 QRGJSSUFHCUZSO-KOLCDFICSA-N 254.286 0.400 0 40 CCAB O=C(NCCCn1ccnc1)C(=O)Nc1cccc(O)c1 9855713 JODAHSNMPFISAT-UHFFFAOYSA-N 288.307 0.734 0 40 CCAB CCOC(=O)c1cn(CC[C@H]2CCCCN2)nn1 72233195 KQVWXTWWHLDLFH-SNVBAGLBSA-N 252.318 0.987 0 40 CCAB C=COCCOC(=O)CCn1nnc2ccccc2c1=O 95982862 VYSYSMHUYPLTNH-UHFFFAOYSA-N 289.291 0.885 0 40 CCAB CCN(C)S(=O)(=O)NC[C@H](O)c1c(F)cccc1F 95972897 PMOUUCKJNJROQA-JTQLQIEISA-N 294.323 0.784 0 40 CCAB CNC(=O)Cc1noc(-c2cccc(C(=O)NC)c2)n1 79106667 GRJQURMJECNVNA-UHFFFAOYSA-N 274.280 0.385 0 40 CCAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1 34926322 BMGKEUMSMIKTFE-VHSXEESVSA-N 298.339 0.644 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cccc(F)c1 33327141 NUYUSVNTUVTQCZ-UHFFFAOYSA-N 299.283 0.312 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@@H]1CCc2nnc(C)n2C1 65584914 ZASLQROFIKGIEU-LLVKDONJSA-N 289.339 0.865 0 40 CCAB CCc1ncc(CN2CCN(CCOC)CC2)cn1 72397862 LVFSRUBMLHUVDM-UHFFFAOYSA-N 264.373 0.803 0 40 CCAB CNC(=O)[C@@H]1CN(c2nc(C)cc(C)n2)CCN1C(C)C 72369204 IRQTVJUZWALJKD-ZDUSSCGKSA-N 291.399 0.738 0 40 CCAB CC(=O)N(C(C)C)[C@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 79418001 HHSDNXKYKBJWLN-STQMWFEESA-N 269.389 0.828 0 40 CCAB COC(CNC(=O)c1nnn(-c2ccc(C)cc2)n1)OC 75163406 AUQMIPVVEXOKPI-UHFFFAOYSA-N 291.311 0.319 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)NC1CCCC1 339544991 GDXYIWDGWIGEEF-LBPRGKRZSA-N 267.373 0.646 0 40 CCAB CC1CCN(c2nc3c(c(=O)n2C)CNCC3)CC1 96516467 TYKYGBJYATXJEJ-UHFFFAOYSA-N 262.357 0.662 0 40 CCAB Cc1cc(N2CCc3ncnc(N(C)C)c3C2)nc(N)n1 97202027 DFIDYLNCSMTZGJ-UHFFFAOYSA-N 285.355 0.786 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)NC[C@@H]2CCCS2)C1 252499582 SBOVSSRGKUWMHX-UWVGGRQHSA-N 292.426 0.711 0 40 CCAB Cn1ccnc1CN1CCOC[C@H](Cc2cnccn2)C1 257307245 SXVNHLIBSWQJCS-CYBMUJFWSA-N 287.367 0.901 0 40 CCAB Cc1cc(NC(=S)N[C@@H]2C=CS(=O)(=O)C2)no1 575425869 ZGWRCXWZNVBJHY-SSDOTTSWSA-N 273.339 0.580 0 40 CCAB CCn1cc(NC(=O)Cc2cnccc2C)c(C(N)=O)n1 585114333 VVCOKZLTAHGLRW-UHFFFAOYSA-N 287.323 0.887 0 40 CCAB CS(=O)(=O)NCCc1ccc2c(c1)OCCO2 44868071 XXGMDUJGHAHDOA-UHFFFAOYSA-N 257.311 0.550 0 40 CCAB CS(=O)(=O)c1ccccc1C(=O)NC[C@H]1CCCO1 48355664 WKPQWUDBBAVSSF-SNVBAGLBSA-N 283.349 0.999 0 40 CCAB CCN1CCO[C@@H](C(=O)Nc2ccc(CCO)cc2)C1 95417583 NDWQPNMXAOZFJU-CQSZACIVSA-N 278.352 0.881 0 40 CCAB C[C@@H]1C(=O)O[C@H]([C@@H]2CCC[C@@H](CCC(=O)O)O2)[C@@H]1O 1534685676 QXFOLSRGHCBTKB-WPCZNGEBSA-N 272.297 0.711 0 40 CCAB CNC(=O)N[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 4373458 QESBUWVWASBQSM-SECBINFHSA-N 263.297 0.730 0 40 CCAB COc1ccccc1/C=C1/NC(=O)N(CC(=O)O)C1=O 5018734 FLGJBQHXZHNUAY-RMKNXTFCSA-N 276.248 0.673 0 40 CCAB CCS[C@H]1[C@@H](n2cnc3cncnc32)O[C@@H](CO)[C@H]1O 5743319 HRCCURJNTUXVFQ-XNDJQWLSSA-N 296.352 0.199 0 40 CCAB COc1ccc([C@H]2NC(=O)N=C3NC(=O)N[C@@H]32)cc1 5513929 DOYPDDPXMWLCFS-RKDXNWHRSA-N 260.253 0.539 0 40 CCAB COC(=O)C1=NN[C@H](C(=O)OC)[C@@H]1c1ccccc1 5004960 CWGFYGRDBKQLLT-UWVGGRQHSA-N 262.265 0.444 0 40 CCAB C[C@@H]1CCCN(C(=O)Cn2ncc3cccn3c2=O)C1 12156223 ISXUVMPTAJEDSL-LLVKDONJSA-N 274.324 0.755 0 40 CCAB CC1=C(C(N)=O)C(c2ccncc2)C(C(N)=O)=C(C)N1 19418604 HCGLKLYYPAMIJH-UHFFFAOYSA-N 272.308 0.287 0 40 CCAB CS(=O)(=O)N1CC=C(C(=O)NCc2ccccc2F)C1 19572228 JOVFTRCTTHJPED-UHFFFAOYSA-N 298.339 0.644 0 40 CCAB CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@]1(C)C(=O)O 823338223 FYCCBCMFPOSIRR-ZDUSSCGKSA-N 286.328 0.977 0 40 CCAB COCc1nsc(N(C)C2CN(c3cnccn3)C2)n1 1888913678 SQNGBINNJZRIOI-UHFFFAOYSA-N 292.368 0.800 0 40 CCAB CC(C)N(C)CC(=O)N1CCC[C@]2(CCC(=O)N2)CC1 1614935925 YWQCASGZZGATNF-HNNXBMFYSA-N 281.400 0.988 0 40 CCAB COCc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)no1 90253230 CDIJJWJLAKOABJ-SNVBAGLBSA-N 268.269 0.900 0 40 CCAB COCCNC(=O)[C@H]1[C@H]2CC[C@@H](C2)N1C(=O)C1CC1 100752720 LZPZIWWSCOLPFY-SDDRHHMPSA-N 266.341 0.539 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc(N2CCCC2=O)cc1 40543824 GOEHUZKLIWMGBR-UHFFFAOYSA-N 282.321 0.503 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N2CCCC2)o1 40513843 AATVPIARMSJNTH-UHFFFAOYSA-N 258.299 0.424 0 40 CCAB CC(=O)OC[C@@H]1CN2C[C@]1(c1ccccc1)C(=O)NC2=O 1563810 MDPLXPKSWGWVRB-SWLSCSKDSA-N 288.303 0.669 0 40 CCAB COc1ccc(Cl)cc1NC(=O)C(=O)NCCCO 2025960 IRJYSJUGXCSQAF-UHFFFAOYSA-N 286.715 0.786 0 40 CCAB O=C(NCCCN1C(=O)CCC1=O)Nc1nncs1 75133431 HGHVAGDWZIFNKK-UHFFFAOYSA-N 283.313 0.199 0 40 CCAB CN(C)CCNc1c(NCc2ccco2)c(=O)c1=O 101693852 MNJQETFTRYHKPM-UHFFFAOYSA-N 263.297 0.461 0 40 CCAB COc1cc(/C=C2\NC(=S)NC2=O)cc(OC)c1O 100541027 NJSXTMCVJJZBDG-CLTKARDFSA-N 280.305 0.755 0 40 CCAB O=c1n(Cc2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2C1 100930665 DOGNTWLOKKCSDT-VXGBXAGGSA-N 255.277 0.916 0 40 CCAB CN1CCN(c2nc3nc[nH]c(=O)c3s2)CC1 21949488 JJBNSXMBVQKTIS-UHFFFAOYSA-N 251.315 0.131 0 40 CCAB Cn1ccc(CN2CCOCC23CCNCC3)n1 107493454 OUUUONGFIDXBLN-UHFFFAOYSA-N 250.346 0.375 0 40 CCAB Cc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)cc1C 24926744 GCUSBZNHYDXGDE-UHFFFAOYSA-N 289.379 0.983 0 40 CCAB O=S(=O)(NC[C@@]1(O)CCOC1)c1ccccc1Cl 178984474 IZZXMQPQLJVNHS-NSHDSACASA-N 291.756 0.770 0 40 CCAB COc1cccc(C(=O)N2CCO[C@@H](C(=O)O)C2)c1 43700349 ZTXFOQLQTOZFGA-LLVKDONJSA-N 265.265 0.621 0 40 CCAB CN1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1 57536092 SKMNHFJGKXXCHP-UHFFFAOYSA-N 259.309 0.957 0 40 CCAB CN1C[C@@H](NS(=O)(=O)c2ccccc2Cl)CC1=O 58265760 RYVJJLCFUVFUPR-QMMMGPOBSA-N 288.756 0.849 0 40 CCAB CC(C)[C@H](CNC(=O)[C@@H](C)n1cncn1)N1CCOCC1 44908929 BGNKVFQDFPKYQP-OLZOCXBDSA-N 295.387 0.312 0 40 CCAB Cc1nnc(NC(=O)N[C@H]2CCCNC2=O)s1 58440583 ZIYSCGUIFSAVIL-LURJTMIESA-N 255.303 0.247 0 40 CCAB COCCN1C[C@@H](C(=O)N[C@H](C)c2ccccn2)CC1=O 45308962 ZXFPKLJNDKEXNV-NEPJUHHUSA-N 291.351 0.754 0 40 CCAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc[nH]c1=O 13003327 VQKLXTGHCAQVQM-JTQLQIEISA-N 286.287 0.945 0 40 CCAB O=C(CCNC(=O)c1cc[nH]n1)NC1CCCCC1 48810971 CVHIEPYZOYOKDD-UHFFFAOYSA-N 264.329 0.979 0 40 CCAB CC[C@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@@H]3C1=O 4124783 KFBGPCSVPAMFAN-ZRDGONRFSA-N 265.309 0.740 0 40 CCAB aggregator OCCN1CCN(Cc2nc(-c3ccoc3)no2)CC1 69661526 DXFCMFQUTFIFJQ-UHFFFAOYSA-N 278.312 0.440 0 40 CCAB CC(=O)[C@@H]1[C@@H](c2cnn(C)c2C)n2ncnc2N[C@]1(C)O 6527553 OGIHHVZSXQBOLL-NQBHXWOUSA-N 290.327 0.249 0 40 CCAB O=C(CCc1nc2ccccc2[nH]c1=O)N1CCOCC1 6664546 HBPBNKPSEYARSO-UHFFFAOYSA-N 287.319 0.715 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)C2CCC2)CC1 69739922 RQZIVJVETJUZST-CYBMUJFWSA-N 270.373 0.328 0 40 CCAB CCN1CCN(C2CCN(CC(=O)NC3CC3)CC2)C1=O 69491915 WFVWBPUCJNWYDW-UHFFFAOYSA-N 294.399 0.487 0 40 CCAB COC(=O)[C@]1(C)CCN(C(=O)CN(C)C(C)C)C1 89869441 XIBCRPOHTXLORH-CYBMUJFWSA-N 256.346 0.738 0 40 CCAB Cc1cc(N2CCN(C(=O)c3cnccn3)CC2)nc(C)n1 69338830 GQUHOBXVGUKYDN-UHFFFAOYSA-N 298.350 0.846 0 40 CCAB CC(C)Cc1cc(C(=O)OCCNS(C)(=O)=O)[nH]n1 71886042 HVVRSHRIYVYAPL-UHFFFAOYSA-N 289.357 0.314 0 40 CCAB C[C@@H]1CCCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 71842069 XKVMHWGPGBFREP-LLVKDONJSA-N 265.357 0.706 0 40 CCAB Cc1n[nH]c(C)c1NC(=O)CN[C@@H](C)Cn1cccn1 72267744 QOFIUSLBPBITES-VIFPVBQESA-N 276.344 0.840 0 40 CCAB C[C@@H](C(=O)N(C)c1ccccc1)[S@](=O)CCO 97046655 GBQMNSCRXYYHTD-BTDLBPIBSA-N 255.339 0.779 0 40 CCAB NC(=O)c1cn[nH]c1NC(=O)c1ccc2c(c1)OCO2 72311460 WLVJAACUIIYNPH-UHFFFAOYSA-N 274.236 0.490 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1 95966218 OLMLJSUORMIGSN-GFCCVEGCSA-N 262.309 0.550 0 40 CCAB Cc1cc(NC(=O)N[C@H]2CCCn3ncnc32)n(C)n1 408404124 NWJPCYURTQWNFA-VIFPVBQESA-N 275.316 0.977 0 40 CCAB COCC(=O)N1CC2(C1)OCC[C@H]2COc1ccccn1 306134840 NZLCPFJMBQFMBB-LBPRGKRZSA-N 292.335 0.724 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)COc2cccc(F)c2)CCO1 72379733 MYQBBJPZJCVSPB-CQSZACIVSA-N 296.298 0.307 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C(=O)O 218625840 WUCPINORLLIKAH-FOGDFJRCSA-N 287.312 0.508 0 40 CCAB O=C1N[C@H](C(F)(F)F)CC[C@@H]1C(=O)N1CCCO1 186349634 HPNBNJQVNRZCFX-BQBZGAKWSA-N 266.219 0.607 0 40 CCAB CCS(=O)(=O)N1CCO[C@H](c2ccnc(C)n2)C1 72383276 RKHVKVVIYGOMAR-NSHDSACASA-N 271.342 0.508 0 40 CCAB CN(C)c1nc2c(c(N3CCOCC3)n1)CNCC2 35325719 SDYZITNJJBTWAS-UHFFFAOYSA-N 263.345 0.025 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1cncs1 72368436 JUNQGTPAYZTXFT-SNVBAGLBSA-N 296.396 0.424 0 40 CCAB COC[C@H](O)CN1CCC[C@@H](Cc2nccn2C)C1 129512136 CGDSHTZYWIGCMX-QWHCGFSZSA-N 267.373 0.682 0 40 CCAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1 43753745 HBXBVPGYGGGNQS-FQIARQCESA-N 273.288 0.164 0 40 CCAB COC1CC(NC[C@@H]2CCCC[C@@H]2NS(C)(=O)=O)C1 332455024 NGOZSMLWWZNMAW-WTIISPKJSA-N 290.429 0.861 0 40 CCAB CN1CC2(CCN(Cc3nccn3C)CC2)OCC1=O 96201340 MFQLNTDDWYXMRO-UHFFFAOYSA-N 278.356 0.243 0 40 CCAB COCCN1C[C@@H]2CN(Cc3ccncc3)C[C@@H]2C1=O 96244980 LJURJOXNVKIXJV-KBPBESRZSA-N 275.352 0.618 0 40 CCAB CC[C@H](C)C(=O)N[C@@](O)(C(=O)OC)C(F)(F)F 2305933 KWXHNPFNVYAWSD-YLWLKBPMSA-N 257.208 0.573 0 40 CCAB Cc1cc(NC(=S)NC[C@H]2CCS(=O)(=O)C2)no1 575425286 SSBVORKVOFURJY-MRVPVSSYSA-N 289.382 0.704 0 40 CCAB COc1ccc(OC)c(C=c2sc3n(c2=O)CCN=3)c1 585680294 CGMDRQAHMGXQDJ-UHFFFAOYSA-N 290.344 0.389 0 40 CCAB CNC(=O)C1CCN(C(=O)Nc2nnc(C)s2)CC1 43408576 QKPXQQUHVDQGKM-UHFFFAOYSA-N 283.357 0.836 0 40 CCAB CC(C)(C)C(=O)N1CCN(C[C@H](O)C2CC2)CC1 85436583 NALWRJRZPZQENB-LBPRGKRZSA-N 254.374 0.948 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCCN[C@H]1C 91496867 ZJBXYRJMJXBJBU-XVKPBYJWSA-N 272.374 0.445 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)C[C@@H](C)c1c(C)noc1C 1548448023 GDAKCPFNWVSDNX-GGZOMVNGSA-N 281.356 0.888 0 40 CCAB O=C1c2ccccc2C(=O)N1C[C@H]1CCS(=O)(=O)C1 12175771 IUSNAXZFDOXQKI-SECBINFHSA-N 279.317 0.717 0 40 CCAB O=C(CN1C(=O)CCC1=O)N1CCCCCCC1 12879508 AOHZXPIMRUANGR-UHFFFAOYSA-N 252.314 0.928 0 40 CCAB CSc1nc(N)c(CN2CCNC2=S)c(O)n1 17013079 AXSPMCMOTXOCAM-UHFFFAOYSA-N 271.371 0.176 0 40 CCAB CC(=O)c1ccc(OC[C@@H](O)CN2CCN(C)CC2)cc1 20347357 TXSGYJHDWHOWSQ-HNNXBMFYSA-N 292.379 0.876 0 40 CCAB CC(C)S(=O)(=O)N1CC[C@H](Oc2ncccn2)C1 575605810 NBUJSQRUGWQKME-JTQLQIEISA-N 271.342 0.668 0 40 CCAB O=C(N[C@H]1CCCN(CCn2ccnn2)C1)C1CC1 1889077178 AMFCBGOURWGVBD-LBPRGKRZSA-N 263.345 0.269 0 40 CCAB CN(C)C(=O)[C@@H]1COCC(=O)N1Cc1ccccc1 89310390 UJBDTDNFOUQJED-LBPRGKRZSA-N 262.309 0.502 0 40 CCAB CCNC(=O)c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2 2055713703 AAOJSGWITSYNEF-NSHDSACASA-N 290.367 0.818 0 40 CCAB Cc1nc(=N[C@@H]2CCN(C3CCOCC3)C2)s[nH]1 1889061949 DKSKEFHJGJZSPK-SNVBAGLBSA-N 268.386 0.934 0 40 CCAB NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1 13108222 DAHUJHJLQMJDJH-UHFFFAOYSA-N 262.313 0.321 0 40 CCAB aggregator C[C@H](CC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1)C1CC1 68028967 SSWGXSBHMWDGIJ-ZYHUDNBSSA-N 288.413 0.963 0 40 CCAB NC(=O)[C@@H]1C[C@H](O)CN1c1ccc([N+](=O)[O-])cc1 16045890 LJIUVQXRTJGBRT-UWVGGRQHSA-N 251.242 0.020 0 40 CCAB O=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 32501228 NGHPZJANMYNWNT-UHFFFAOYSA-N 255.295 0.520 0 40 CCAB CN1C(=O)C[C@H](N2CCN(c3ccccc3O)CC2)C1=O 102573534 FGHLSTRQCVWXSE-LBPRGKRZSA-N 289.335 0.272 0 40 CCAB C[C@H](OC(=O)CCn1c(=O)n(C)c2ccccc21)C(N)=O 11962886 YIVWSSFTUIYLLV-VIFPVBQESA-N 291.307 0.147 0 40 CCAB Cc1cc(C(=O)CN2CCN(S(C)(=O)=O)CC2)c(C)[nH]1 60572679 GXWDLFWHZRCOKA-UHFFFAOYSA-N 299.396 0.391 0 40 CCAB C[C@@H](CNC(=O)c1cccc2c1OCCO2)C(=O)O 54333440 SGHKHVUQQYUNME-QMMMGPOBSA-N 265.265 0.908 0 40 CCAB CC(=O)N1CCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926353 KKWLWXWVUPRSIJ-ZJUUUORDSA-N 268.313 0.034 0 40 CCAB C[C@H](C(=O)N1c2ccccc2C[C@H]1C)N1C(=O)CNC1=O 3325383 PWRVGUZPFASFGV-NXEZZACHSA-N 287.319 0.905 0 40 CCAB O=C1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1 3436473 SDGIIGLUEZOMSI-UHFFFAOYSA-N 274.320 0.537 0 40 CCAB O=C(Nc1nccs1)[C@H]1CCCN1C(=O)c1c[nH]nn1 48890962 PAPYOFDPKWROAG-MRVPVSSYSA-N 292.324 0.505 0 40 CCAB CS(=O)(=O)CCNC(=O)Nc1ccccc1F 48909130 HAPSZIXWWVJSOL-UHFFFAOYSA-N 260.290 0.992 0 40 CCAB COc1ccc([C@H](C(=O)O)c2ccc(=O)[nH]n2)cc1 4023604 QEYJLLXSEYALQK-LBPRGKRZSA-N 260.249 0.995 0 40 CCAB COc1c(CN[C@@H](C)C(=O)N(C)C)c(C)nn1C 69443476 FNNKGVZKLUHFBV-VIFPVBQESA-N 254.334 0.303 0 40 CCAB CC(C)(C)c1n[nH]c(SCC(=O)N2CCNC2=O)n1 22748645 FNYMFOLSYMIZDA-UHFFFAOYSA-N 283.357 0.746 0 40 CCAB COCCCNC(=O)C[C@H]1Nc2ccccc2NC1=O 4668198 OBHVVPLQUOVWGV-GFCCVEGCSA-N 277.324 0.962 0 40 CCAB CCCNC(=O)[C@H](C)NC(=O)COc1ccc(C=O)cc1 9052222 OOALBDSVTXINRV-NSHDSACASA-N 292.335 0.909 0 40 CCAB N[C@@H]1CCCN(C(=O)c2ccc3[nH]nnc3c2)CC1 72166403 GEMCTGCBXPSAKH-SNVBAGLBSA-N 259.313 0.911 0 40 CCAB Cc1ccccc1/C=C/C(=O)N[C@H]1CCC(=O)NC1=O 89751553 QAFPNUWSJVTCAV-WMADIVHISA-N 272.304 0.930 0 40 CCAB N[C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 71383294 JYIUJTXFRRPARW-NSHDSACASA-N 263.345 0.241 0 40 CCAB in-vitro CNC(=O)[C@H]1CN(C(=O)Nc2cccc(C)c2)CCO1 96005568 QXLFRGYHAGORSH-GFCCVEGCSA-N 277.324 0.974 0 40 CCAB CS(=O)(=O)c1ccc(N2CCN(CCO)CC2)cc1 19735895 HQJJGFBIJDCRKR-UHFFFAOYSA-N 284.381 0.204 0 40 CCAB COC(=O)[C@](NC[C@H]1CCCO1)(NC(C)=O)C(F)(F)F 19848883 AEVAGMQDQDFUJV-SCZZXKLOSA-N 298.261 0.323 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2cc(C)ccc2F)CCO1 97081839 ZYMMMFVOAWGYGM-LBPRGKRZSA-N 280.299 0.721 0 40 CCAB CC[C@](C)(O)CNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 72304454 XVIJWJPMSJDUDN-NHYWBVRUSA-N 294.351 0.905 0 40 CCAB CN(Cc1cnn(C)c1)S(=O)(=O)N1CCSCC1 84318463 IKELCRMUHRVIBU-UHFFFAOYSA-N 290.414 0.146 0 40 CCAB C[C@@H]1CN(C)C[C@@H]1NS(=O)(=O)C[C@@H]1CCCO1 76058211 LYXHBDPRJJFASX-VWYCJHECSA-N 262.375 0.035 0 40 CCAB CCOc1nccnc1N1CCN(C(=O)C2CC2)CC1 95460603 DSLRMEFOPZQXHZ-UHFFFAOYSA-N 276.340 0.934 0 40 CCAB CNC(=O)CN1CCC(NC(=O)Nc2cccnc2)CC1 89386106 UBURCENKQZOVKM-UHFFFAOYSA-N 291.355 0.414 0 40 CCAB CCOC[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218017113 XWFDPLGRPJXWEH-RWMBFGLXSA-N 269.366 0.931 0 40 CCAB O=C(c1ccc(=O)[nH]n1)N1CCC(c2cnccn2)CC1 72385617 PFFKPRXLVDEUQI-UHFFFAOYSA-N 285.307 0.580 0 40 CCAB CCOC(=O)N(CCO)[C@]1(C)CCS(=O)(=O)C1 217369516 FWPZKQJFDQAFMI-SNVBAGLBSA-N 265.331 0.014 0 40 CCAB Cc1cccc(CC(=O)NCCCN2C(=O)CNC2=O)c1 78712851 KAJKQIUYEXUEEF-UHFFFAOYSA-N 289.335 0.596 0 40 CCAB O=C1CCSC[C@H](C(=O)NCc2cccnc2)N1 75171150 STUYFSCOWQUQRO-SNVBAGLBSA-N 265.338 0.320 0 40 CCAB Cc1nc(=NC(=O)N2C[C@H]3C[C@@H](O)CC[C@H]3C2)o[nH]1 333316162 ADMLDWZCJYEZLJ-AEJSXWLSSA-N 266.301 0.425 0 40 CCAB CNC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 48333137 CMGWSUVVIRHSAY-UHFFFAOYSA-N 257.315 0.159 0 40 CCAB CCn1cc(N2C[C@@H](C(=O)N3CCOCC3)CC2=O)cn1 96101458 XQDSOWOODJLQSB-NSHDSACASA-N 292.339 0.115 0 40 CCAB CO[C@H]1CCN(C(=O)c2ncccn2)C[C@@]12CCCO2 257262856 LNEWUZSJAALXOR-FZMZJTMJSA-N 277.324 0.887 0 40 CCAB O=C(CCCn1ccnc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257262976 LNVRRCCJALPASE-ZFWWWQNUSA-N 293.367 0.806 0 40 CCAB COCC(=O)N1CCc2sccc2[C@H]1C(=O)OC 85557706 RPAGORBZHUGXLE-NSHDSACASA-N 269.322 0.993 0 40 CCAB CCCCS(=O)(=O)NCc1nn(C)c2c1COCC2 96121816 ONYKRQPYHJDKHZ-UHFFFAOYSA-N 287.385 0.712 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc(N)n[nH]2)C1 575415073 PAFZXAKMWMXZJN-MRVPVSSYSA-N 282.348 0.880 0 40 CCAB CO[C@@H]1CCN(C(C)=O)C[C@H]1CC(=O)N1CCN(C)CC1 585280330 FOBKHASDDIROEC-ZIAGYGMSSA-N 297.399 0.034 0 40 CCAB NC(=O)CC[C@]1(O)CCCN(C(=O)c2cccnc2)C1 585275270 BOPZYGYPDVDHLM-CQSZACIVSA-N 277.324 0.314 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(c2ncccn2)C1 585276540 PNTWLSHDWUFCII-CYBMUJFWSA-N 264.329 0.334 0 40 CCAB CCN(CC)CCNC(=O)c1c(N)cnn1CC(F)F 685936047 BSTUBYVDNXDWMK-UHFFFAOYSA-N 289.330 0.802 0 40 CCAB O=c1onc(-c2cnccn2)n1Cc1nnsc1Cl 69491323 WIIKZNXIBNWGFG-UHFFFAOYSA-N 296.699 0.847 0 40 CCAB CC(=O)N1CC[C@H](Oc2cncc(N(C)C)n2)C1 225399477 FEZCBTUBEVBYOE-JTQLQIEISA-N 250.302 0.542 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@@H](C)O1 5373096 LVWXNMFBEPMGEA-JHEVNIALSA-N 265.309 0.927 0 40 CCAB O=C(CNc1ccccc1)N[C@H]1CCS(=O)(=O)C1 16789853 XHKSLTHVOPSJCO-NSHDSACASA-N 268.338 0.402 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@H](C1)C2C(=O)O 208353084 PSORKAAJNSNPKZ-ULKQDVFKSA-N 270.329 0.774 0 40 CCAB CCNC(=O)C(=O)NCCc1ccc2c(c1)CCCN2C 13006844 IXYXHAVNXYNCIV-UHFFFAOYSA-N 289.379 0.864 0 40 CCAB CCC(=O)N1CCn2c(nnc2[C@H]2CCCN2C)C1 19767295 KNWZJQIDEPPGGN-SNVBAGLBSA-N 263.345 0.797 0 40 CCAB COCCCNC(=S)Nc1ccc(-n2cnnn2)cc1 8718885 CYLHFUNFCUQPCW-UHFFFAOYSA-N 292.368 0.985 0 40 CCAB Cc1cnc(N2CCN(c3cc(N(C)C)ncn3)CC2)nc1 1888899355 HRCSSKARIAFXKS-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2nc(C3CC3)ns2)CCO1 1889073530 QGNAHFXPVKSDGY-SNVBAGLBSA-N 294.380 0.899 0 40 CCAB CC(C)N1CCC2(CN(C(=O)CCS(C)(=O)=O)C2)C1 1147793687 KUESAINPZCTTGK-UHFFFAOYSA-N 288.413 0.364 0 40 CCAB CC1(C)O[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](O)[C@@H]2O1 2015226 KEJGAYKWRDILTF-VFCFLDTKSA-N 260.286 0.375 0 40 CCAB biogenic Nc1nc(N[N+](=O)[O-])ncc1S(=O)(=O)c1ccccc1 40478896 DRPRNONZNPVSKD-UHFFFAOYSA-N 295.280 0.495 0 40 CCAB CC[C@@H]1CN(CCN2C(=O)NC(C)(C)C2=O)CCO1 40501363 FVPKYKULSKCQEP-SNVBAGLBSA-N 269.345 0.428 0 40 CCAB CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O 2390925 PYOHODCEOHCZBM-RYUDHWBXSA-N 296.392 0.879 0 40 CCAB endogenous,in-man Cc1cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)no1 2545023 RCRBLLBFYVWIES-OIORRXCASA-N 276.248 0.354 0 40 CCAB COCCCn1c(C)nnc1-c1cnn(C)c1N 2513368 YHKVJEISRCJNOG-UHFFFAOYSA-N 250.306 0.606 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13CC=CC[C@@]53[C@H]42 104286483 QHLGHZYVJAXKCF-ASLCCRDSSA-N 269.304 0.286 0 40 CCAB COCCNC(=O)N(C)[C@H]1CCC[C@H]1S(C)(=O)=O 83855547 PRCBNIXQKWJAQY-VHSXEESVSA-N 278.374 0.240 0 40 CCAB CC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1F 32404904 VPMGHDQFXONBSA-UHFFFAOYSA-N 294.735 0.894 0 40 CCAB Cc1cc(S(=O)(=O)N[C@@H]2CCC(=O)NC2)ccc1F 71909471 MGQTZRMCHHSPOF-SECBINFHSA-N 286.328 0.691 0 40 CCAB O[C@@H]1COC[C@@H]1N1CCN(c2ccc(F)cc2)CC1 32918434 XPOIHAAJBOHFLR-UONOGXRCSA-N 266.316 0.707 0 40 CCAB C[C@H](O)CN1CCN(CCC(=O)NC2CCCC2)CC1 75132827 FWEKNSBCPFBKHR-ZDUSSCGKSA-N 283.416 0.434 0 40 CCAB COC[C@@H]1CN([C@H]2CCOC2)Cc2ccnn2C1 107210508 HWRFGNBLUMGMOQ-YPMHNXCESA-N 251.330 0.750 0 40 CCAB C[C@H](CN)C(=O)Nc1cccc(Cn2cncn2)c1 54340404 SKZKHXCBPVNOTH-SNVBAGLBSA-N 259.313 0.860 0 40 CCAB O=C(CCNc1ncnc2[nH]cnc12)NCc1cccnc1 12296597 PABFOCMJUOFFHZ-UHFFFAOYSA-N 297.322 0.866 0 40 CCAB biogenic CN(Cc1cnn(C)c1)S(=O)(=O)N1CCCCCC1 23400595 GEHMJKIBMGQBKM-UHFFFAOYSA-N 286.401 0.973 0 40 CCAB Cn1ccs/c1=N\C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 23685006 HMKVTSIFQKQICI-AVJDCQJVSA-N 297.405 0.968 0 40 CCAB CC(C)OCCCNC(=O)c1c(C(=O)O)cnn1C 12357923 VVZLBEPGRUFSBW-UHFFFAOYSA-N 269.301 0.663 0 40 CCAB Cc1cc(=O)oc(C)c1C(=O)N1CCN(C)CC1 57050894 WZFVBUSQFFHJEU-UHFFFAOYSA-N 250.298 0.644 0 40 CCAB C[C@@H]1CN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 44914651 AGNYUHJILJVILM-MXWKQRLJSA-N 290.385 0.240 0 40 CCAB Cn1c(N)nnc1SCC(=O)Nc1nccs1 28047564 NZNITRIVBONISN-UHFFFAOYSA-N 270.343 0.585 0 40 CCAB CCCn1cc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1=O 37788545 CFXGHKWHIIOBKR-ZJUUUORDSA-N 264.281 0.918 0 40 CCAB CN(Cc1cccc(O)c1)C(=O)C1=NNC(=O)CC1 37842177 QAXDCNOXCSCLNF-UHFFFAOYSA-N 261.281 0.617 0 40 CCAB Cc1cc(Cn2c(-c3cnccn3)noc2=O)on1 69538329 IVGLWSBXMWNDBX-UHFFFAOYSA-N 259.225 0.638 0 40 CCAB O=C(O)c1ccc2c(O)nc(CN3CCOCC3)nc2c1 8686488 OCUUPGTZWLWAKV-UHFFFAOYSA-N 289.291 0.866 0 40 CCAB Cc1nnc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)s1 4392560 SSLYCRUBJXGSTF-ZETCQYMHSA-N 275.355 0.610 0 40 CCAB Cn1c(NCc2ccccc2F)cc(=O)n(C)c1=O 6219243 BFELIGOUGCVFKS-UHFFFAOYSA-N 263.272 0.835 0 40 CCAB CS(=O)(=O)NCC(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3 65924589 BZLOJYJGYMYCFU-ZYANWLCNSA-N 286.397 0.573 0 40 CCAB Cn1c(N)c(C(=O)N2CCOCC2)sc1=S 4784340 QAXORWTXULABKE-UHFFFAOYSA-N 259.356 0.871 0 40 CCAB O=C1CN(C(=O)Cc2ccc(Cl)cc2)CCN1 5965863 BUVOYHOGTGKXEO-UHFFFAOYSA-N 252.701 0.841 0 40 CCAB C[C@@H](c1ccccn1)N(C)S(=O)(=O)N1CCOCC1 68346961 CSHILQCAHJSFHR-NSHDSACASA-N 285.369 0.651 0 40 CCAB COC[C@H](C)NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 8234600 DBDPBBXEFHWIMV-QWRGUYRKSA-N 268.357 0.929 0 40 CCAB CC/C=C(\C)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 96166205 CANTVLHFFXFHEZ-RUYJGKKWSA-N 274.386 0.883 0 40 CCAB COC(=O)c1cccc(C(=O)N2CCNC(=O)[C@H]2C)c1 72096239 DEDZNSDQBBEPHQ-SECBINFHSA-N 276.292 0.434 0 40 CCAB C[C@H]1C[C@H](C)CN(Cc2cc(=O)n(C)c(=O)n2C)C1 9881877 SGARLIAPKXGNBI-QWRGUYRKSA-N 265.357 0.562 0 40 CCAB O=C1CCCN1CCCN[C@@H]1CCc2ncnn2C1 75603510 LUJXRCZNCQDQOE-LLVKDONJSA-N 263.345 0.195 0 40 CCAB OCCn1ncc2c(NCCc3ccccn3)ncnc21 97200059 PGFKIFCWLAINFW-UHFFFAOYSA-N 284.323 0.868 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)[C@H](C)n3cccn3)CCO2)n1 76044985 ROTGQVSMXXXLOL-ONGXEEELSA-N 290.327 0.471 0 40 CCAB C[C@@H](CC(N)=O)NC(=O)COc1ccccc1F 78878789 YHMKKDWONNSRCE-QMMMGPOBSA-N 254.261 0.585 0 40 CCAB Cc1nc(C2(NC(=O)c3ccn(C)c(=O)c3)CCC2)no1 95949671 UQTUWMVODYJMDZ-UHFFFAOYSA-N 288.307 0.886 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1[C@@H]1CCCS1(=O)=O 170601460 YCHBXRLOROHSSC-HPENLJRUSA-N 281.333 0.328 0 40 CCAB Cc1ccnc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)n1 32611321 ZVNMENJLFMTQOL-SECBINFHSA-N 284.341 0.148 0 40 CCAB COc1ccc(C)cc1[C@@]1(C)NC(=O)N(CC(=O)O)C1=O 37011674 FJKUHMMWYRHYOP-CQSZACIVSA-N 292.291 0.855 0 40 CCAB in-vitro NC(=O)CN1c2ccccc2C(=O)N[C@@H]1c1ccccn1 32907227 FZJJFYCAPIKZCI-AWEZNQCLSA-N 282.303 0.816 0 40 CCAB CC(C)N(C)CC(=O)N1CCN(C2=NC[C@@H](C)S2)CC1 73118166 ZQXCQLMICABQHH-GFCCVEGCSA-N 298.456 0.962 0 40 CCAB Cn1nc2c(cc1=O)C[C@H](NC(=O)c1ccoc1)CC2 225788640 XIEVUBPGHSQKIL-LLVKDONJSA-N 273.292 0.661 0 40 CCAB Cc1cnc(C)c(N2CCC[C@H](NS(C)(=O)=O)C2)n1 131380348 OTEKZDKPZQMQQV-NSHDSACASA-N 284.385 0.611 0 40 CCAB C[C@@H](NC(=O)[C@H]1CCCN1C(=O)C(C)(C)C)C(N)=O 46176678 ZDPWHNDFYUPNNS-RKDXNWHRSA-N 269.345 0.014 0 40 CCAB C[C@@H](O)CN1CCN(CC(=O)N2CCCCCC2)CC1 85436914 ZEEFSTMXDNDUJX-CQSZACIVSA-N 283.416 0.387 0 40 CCAB CCNc1ncc(C2=NO[C@](C)(C(=O)OC)C2)cn1 226084030 LGFJOWQNFWKAFV-LBPRGKRZSA-N 264.285 0.965 0 40 CCAB COCC(=O)NCCNC(=O)c1nc2ccccc2s1 44903675 RHPUTXUDNJLSHM-UHFFFAOYSA-N 293.348 0.789 0 40 CCAB C[C@H](CNS(N)(=O)=O)c1nc2ccccc2o1 96446693 RAYXCYZWZWENRH-SSDOTTSWSA-N 255.299 0.724 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@@H]12 96107062 BASTYZBTYRSSAZ-NEPJUHHUSA-N 294.376 0.654 0 40 CCAB c1cncc(NC[C@@H]2CO[C@]3(CNCCOC3)C2)c1 96240436 MFWQEITVVREOIW-OCCSQVGLSA-N 263.341 0.889 0 40 CCAB O=C([C@@H]1CCN(c2ncccn2)C1)N1CCC(O)CC1 257318309 VNIUBYMQLUPRAX-LLVKDONJSA-N 276.340 0.286 0 40 CCAB COCCNC(=O)c1ccccc1-n1cc(CN)cn1 257298796 RNHJPRTVAKSZLA-UHFFFAOYSA-N 274.324 0.707 0 40 CCAB COc1ncc(CN2CCC3(CC2)OCCC[C@@H]3O)cn1 257238668 HLZIZWBKUONBSP-ZDUSSCGKSA-N 293.367 0.991 0 40 CCAB Cc1nc(-c2ncccn2)sc1C(=O)N(C)CC(N)=O 49248526 JVFVIKGPOROVGN-UHFFFAOYSA-N 291.336 0.466 0 40 CCAB CCCNC(=O)CN1CCN(c2ncccn2)CC1 16390790 DTQCOEHUGJPLLG-UHFFFAOYSA-N 263.345 0.125 0 40 CCAB CCOC(=O)N1CCC(NC(=O)N2CC(C(=O)O)C2)CC1 90033809 VGFAHHCRNPAUEI-UHFFFAOYSA-N 299.327 0.333 0 40 CCAB O=C1NC(=O)C2(CCN(c3cc(C4CC4)ncn3)CC2)N1 641273649 NPWKOBPNKBDLFI-UHFFFAOYSA-N 287.323 0.532 0 40 CCAB CN1OC2(CCN(Cc3ccnn3C)CC2)CC1=O 1549161659 IFSDQAILBQZSHY-UHFFFAOYSA-N 264.329 0.548 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@@H](C)O1 5373100 LVWXNMFBEPMGEA-OJAKKHQRSA-N 265.309 0.927 0 40 CCAB C[C@H]1CC(=O)N=C(S[C@H]2CCS(=O)(=O)C2)N1 5533269 CHMSYQJCTTXLJQ-BQBZGAKWSA-N 262.356 0.171 0 40 CCAB CCOC(=O)[C@@H]1CNC[C@]12COc1ccccc1C(=O)N2 19530476 RSMVICFNLKXYOE-NHYWBVRUSA-N 290.319 0.330 0 40 CCAB O=C(O)CN1CCN(C(=O)C2CCCCC2)CC1 20180518 QNRJVQZKOCGUKD-UHFFFAOYSA-N 254.330 0.796 0 40 CCAB CCCc1nc2c3ccccc3n(CC(N)=O)c(=O)n2n1 1888928968 PTORUDPWFALDBA-UHFFFAOYSA-N 285.307 0.482 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@@H](CN)C2)c(C)c1 11887521 BXZCZOSVFZHWLK-LBPRGKRZSA-N 284.381 0.652 0 40 CCAB CN(Cc1cccs1)C(=O)Cn1ccc(=O)[nH]c1=O 32819075 ATDPEYLDPCPFPU-UHFFFAOYSA-N 279.321 0.257 0 40 CCAB C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1)c1ccc(F)c(F)c1 37015104 OOYOBXMUKVWPIW-DXBFQKDVSA-N 270.279 0.865 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)N2CCC[C@@H](C(=O)O)C2)C1 37436287 OYSXYGNSAZSMIX-VXGBXAGGSA-N 282.340 0.568 0 40 CCAB CN1C[C@@H]2CN(C(=O)c3cccc(Cl)n3)C[C@@H]2C1=O 1565553806 JUGCEKWPZNDXIS-BDAKNGLRSA-N 279.727 0.895 0 40 CCAB CC[C@H]1CO[C@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1 1565546039 RJOVBDJOLLRWBZ-DGCLKSJQSA-N 289.397 0.839 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1ccccc1Cl 9995429 SOMOIIWIPZHZPZ-JTQLQIEISA-N 284.743 0.843 0 40 CCAB O[C@@H]1CCCN(c2ncc3c(n2)C[C@H]2CC[C@H]3N2)C1 247849274 FXTPQGVHWZBLPA-CKYFFXLPSA-N 260.341 0.787 0 40 CCAB COCCN1CCN(C(=O)c2ccccc2N)CC1 20284209 AHMABDPUFCPQRD-UHFFFAOYSA-N 263.341 0.673 0 40 CCAB CCCn1nc(C(=O)N[C@H](C)[C@@H]2CCCO2)ccc1=O 40508975 ASQUYLVUHNABCG-PWSUYJOCSA-N 279.340 0.951 0 40 CCAB CCO[C@H](C)C(=O)NCc1ccc(N2CCOCC2)nc1 40523606 ZRUXJYQLTRIUDO-GFCCVEGCSA-N 293.367 0.959 0 40 CCAB Cc1cc(C)n(CCCNC(=O)[C@H](C)NC(=O)C2CC2)n1 40511954 FUPNNCDAIWUXBY-LBPRGKRZSA-N 292.383 0.921 0 40 CCAB C[C@@H]1CC(=O)N=C(SCC(=O)N2CCCCC2)N1 6763883 ORAFRJQYLYIANC-SECBINFHSA-N 269.370 0.997 0 40 CCAB O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1C[C@H](O)CN1 36878584 UGCLREBUTZGZSP-YUTCNCBUSA-N 260.337 0.903 0 40 CCAB C[C@@H](O)CN1CCN(C[C@H](O)c2cccc(F)c2)CC1 75132653 OOAATVMBLHIVCC-DOMZBBRYSA-N 282.359 0.858 0 40 CCAB C[C@@H](N)C(=O)N1CCN(C(=O)c2ccccc2)CC1 40851576 QVXDBNMXRORNCA-LLVKDONJSA-N 261.325 0.318 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)C[C@@H](C)O1 102308725 QGEBSPUADLHOLP-ROUNHJLISA-N 283.324 0.500 0 40 CCAB CN1[C@@H]2CC[C@@H]1CC(OC(=O)CN1CCOCC1)C2 100984218 FOQKNDOXAGKDAY-VXGBXAGGSA-N 268.357 0.487 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@]2(C)O[C@@H]1C(=O)C21CC1 102966812 FCSWUOPCGHYPLE-UFBFGSQYSA-N 266.249 0.149 0 40 CCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)O 11919346 AZWKPIJIXFGFHH-MRVPVSSYSA-N 258.299 0.558 0 40 CCAB C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(C)CC1 22037914 DQSKDTNOLJCAJR-LLVKDONJSA-N 291.351 0.990 0 40 CCAB CCSC(SCC)[C@H](O)[C@H](O)[C@H](O)[C@H](C)O 103021547 MKFOCLXLRFQETN-JQCXWYLXSA-N 270.416 0.282 0 40 CCAB Cc1csc(=O)n1CCC(=O)Nc1c[nH]ccc1=O 47672313 WUTYIQMWOREJTP-UHFFFAOYSA-N 279.321 0.935 0 40 CCAB COC(=O)c1sccc1-n1nnnc1N(C)C 1387305 HAGMBXLMNKCMBL-UHFFFAOYSA-N 253.287 0.576 0 40 CCAB CC(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1 57547332 PKLPCASOJJVGQD-UHFFFAOYSA-N 272.308 0.867 0 40 CCAB O=C(CCCN1C(=O)c2ccccc2C1=O)NCCO 3156254 LGYORGLQRWGWIW-UHFFFAOYSA-N 276.292 0.171 0 40 CCAB O=C(CNC(=O)N1CCOCC1)NC1CCCCC1 36105473 JZFWTTBAEAOURI-UHFFFAOYSA-N 269.345 0.477 0 40 CCAB CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@@H](O)CN1 37801068 FSXGOXITCZUACM-NEPJUHHUSA-N 292.335 0.487 0 40 CCAB Cc1occc1-c1nnc(SCC(=O)O)n1N 3354128 BGNZMSYUWRAWNC-UHFFFAOYSA-N 254.271 0.737 0 40 CCAB O=C(NC1CCOCC1)[C@H]1Cc2ccccc2CN1 36319704 MJPRNJUKTBMCKR-CQSZACIVSA-N 260.337 0.996 0 40 CCAB in-vitro C[C@H](Cn1cccn1)NC(=O)NCCN1CCCC1 48331476 RDKGTFXOQTUXQX-GFCCVEGCSA-N 265.361 0.667 0 40 CCAB COCCOc1ccc(CNC(=O)c2cnccn2)cn1 48391935 FQGPKFPVVMWKHW-UHFFFAOYSA-N 288.307 0.827 0 40 CCAB Cc1ncc(C(=O)NCCN2C(=O)CSC2=O)s1 63505885 QKZFPGPDNVCEOF-UHFFFAOYSA-N 285.350 0.877 0 40 CCAB COC(=O)c1ccc(NC(=O)Cn2cnnn2)cc1 14467260 PDZYKGUUXNWXDT-UHFFFAOYSA-N 261.241 0.098 0 40 CCAB Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1 5517259 IOOWPGUJRXQVSC-UHFFFAOYSA-N 260.278 0.917 0 40 CCAB COc1ccc([C@@H]2NC(=S)NC(C)=C2C(N)=O)cc1 5757474 YOTWTTBYLSEVGI-NSHDSACASA-N 277.349 0.973 0 40 CCAB CC1CCN(C[C@H](O)CN2CCN(C[C@@H](C)O)CC2)CC1 69968328 XFLYNNSUXXFBEO-CVEARBPZSA-N 299.459 0.078 0 40 CCAB COCCNC(=O)CN[C@@H](C)[C@@H](C)n1cccn1 72269721 QHTJZYCZMUYJFC-WDEREUQCSA-N 254.334 0.185 0 40 CCAB COC(=O)[C@@H](C)[C@@H](NCC(N)=O)c1ccccc1 96456583 CKFWLXFNKABEKY-JOYOIKCWSA-N 250.298 0.612 0 40 CCAB C[C@H]1CN(C(=O)NCCCN2C(=O)CCC2=O)C[C@@H](C)O1 71879906 ZMYLSNRRLKASJB-PHIMTYICSA-N 297.355 0.344 0 40 CCAB CCOC(=O)[C@@H](Cc1ccccc1)N(C)CC(=O)NC 95398608 GWQLOYLISHRKHA-CYBMUJFWSA-N 278.352 0.839 0 40 CCAB CCN(C(=O)CS(=O)(=O)[C@H]1CCCOC1)C1CC1 95468270 VZPZYSMQKRKKPL-NSHDSACASA-N 275.370 0.591 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N2C[C@H]3CCC[C@H]3C2)CCO1 84715141 DUPHJQPDTJEVQD-UTUOFQBUSA-N 274.386 0.684 0 40 CCAB C[C@@H](Oc1cccc(F)c1)C(=O)N1CCOC[C@@H]1C(=O)O 88375212 OGCUETKXAGFNLD-BXKDBHETSA-N 297.282 0.905 0 40 CCAB COc1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)c(OC)c1 88376060 SLDIKQXLJJBJNJ-LLVKDONJSA-N 295.291 0.629 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@@H]2CCCN(C(C)=O)C2)C1 95950686 FNDIAXRCVLDVRK-KGLIPLIRSA-N 295.383 0.372 0 40 CCAB O=C(O)c1c[nH]c(=O)n(-c2ccc(F)cc2F)c1=O 61957815 CWIHFAPAYKHYAI-UHFFFAOYSA-N 268.175 0.502 0 40 CCAB O=C1CO[C@H]2CN(CC3CC3)C[C@H]2N1Cc1ccccn1 67897166 MKDDGJOJTUXTNC-CABCVRRESA-N 287.363 0.903 0 40 CCAB biogenic,in-vitro CC(C)[C@@H](Sc1n[nH]c(N)n1)C(=O)N1CCOCC1 73812676 CQGTUUVTUHAWLJ-MRVPVSSYSA-N 285.373 0.362 0 40 CCAB CC(=O)N1CC(c2nc(C)cc(N3CCC[C@@H]3CO)n2)C1 72365234 CBBPIEASYNOHBS-CYBMUJFWSA-N 290.367 0.692 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(CN)CN 218394663 FRVLABVWSMUEOP-WDEREUQCSA-N 272.345 0.240 0 40 CCAB CCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)CN)C1 79409120 GKMFBVJWYFWLJS-SNVBAGLBSA-N 271.361 0.803 0 40 CCAB COC(=O)c1cncc([C@@H]2C[C@H](O)C(=O)N2C)c1 44136370 DNFIWDMDMFAVNN-UWVGGRQHSA-N 250.254 0.132 0 40 CCAB in-vitro CCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1 225944638 HUKQLFBXEUCFDX-NSHDSACASA-N 288.344 0.942 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C(=O)N1c1ccc(F)cc1 222256532 PTRCHJYTVZWXFU-OXIQGZBJSA-N 289.262 0.631 0 40 CCAB CC(C)Nc1ncc(C2=NO[C@](C)(C(N)=O)C2)cn1 226084398 SAFCFJXGTJSZLS-LBPRGKRZSA-N 263.301 0.665 0 40 CCAB CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncn1 96041450 YLFKOGYLUKDFIA-YNEHKIRRSA-N 277.324 0.885 0 40 CCAB OCCN1CCO[C@@]2(CCCN(Cc3ccccn3)C2)C1 96226820 DVKKXZXGOYQXEV-INIZCTEOSA-N 291.395 0.741 0 40 CCAB Cn1cc(N2C[C@H](C(=O)NC3CCCC3)CC2=O)cn1 96192270 ACEPUGLPBZGJMI-SNVBAGLBSA-N 276.340 0.832 0 40 CCAB C[C@H]1[C@@H](C)N(C(=O)Cn2ccccc2=O)CCN1C 95983388 YMGIWLUTBWDLPD-NWDGAFQWSA-N 263.341 0.399 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](O)CNC2=O 95951375 FKAMVNGBVMQFEV-JTQLQIEISA-N 284.356 0.885 0 40 CCAB Cc1c[nH]c([C@@H]2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 257241604 HYRDWCCLVCPREI-SNVBAGLBSA-N 287.323 0.821 0 40 CCAB Cn1cnc(S(=O)(=O)Nc2cnn([C@H]3CCOC3)c2)c1 96123299 FQBBIXJLSNWGET-JTQLQIEISA-N 297.340 0.379 0 40 CCAB O=C1CCCN1C[C@H]1CCC2(CN(C(=O)CCF)C2)OC1 575403578 HKDIDRLMVTVRQJ-GFCCVEGCSA-N 298.358 0.976 0 40 CCAB Cc1ccc(OC[C@@]2(O)CCN(CCC(N)=O)C2)cc1 585269003 HDRKXYZPCIGKCV-OAHLLOKOSA-N 278.352 0.686 0 40 CCAB O=C1C[C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)CCN1 89511218 YMPHOPXPIDGOCD-QKCSRTOESA-N 274.320 0.287 0 40 CCAB O=C(COc1ccc(Cl)cc1)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468853 RJRQGUGPYMOEMO-SUZMYJTESA-N 299.754 0.967 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1ccc(N)c(Cl)n1 200307957 HMCPWLIUVKNETC-UHFFFAOYSA-N 272.541 0.571 0 40 CCAB CS(=O)(=O)c1cc(=O)[nH]nc1-c1ccccc1 13838442 BQFOUFGSPLNHLO-UHFFFAOYSA-N 250.279 0.840 0 40 CCAB CC(=O)N1CCN(C)C(=O)[C@@H](Cc2ccccn2)C1 19700820 RDTYZCCRMAEVAD-LBPRGKRZSA-N 261.325 0.561 0 40 CCAB c1cnc(N2CCN(C[C@H]3CCCNC3)CC2)nc1 20072888 QLQTXMNUGLQNPA-ZDUSSCGKSA-N 261.373 0.598 0 40 CCAB Cc1nnc2ccc(N3CC[C@H](N4CCOC4=O)C3)nn12 853806500 IIZFKOYHRRFREM-JTQLQIEISA-N 288.311 0.464 0 40 CCAB C[C@H](NCC(=O)N1CCNC(=O)C1)c1ccccc1Cl 24227114 OYJARDBTAPUZGI-JTQLQIEISA-N 295.770 0.949 0 40 CCAB C[C@H]1CN(CC(=O)Nc2sccc2C(N)=O)C[C@H](C)O1 24164398 HXYGUIYQYKUENQ-IUCAKERBSA-N 297.380 0.895 0 40 CCAB COCCn1cnc2c(N3C[C@@H]4CNC[C@H]4C3)ncnc21 2086872213 HKWYJHMESRIOTR-QWRGUYRKSA-N 288.355 0.128 0 40 CCAB O=C1[C@@H](CS(=O)(=O)O)NC(=S)N1c1ccccc1 2390995 MQYYMDOMIUCPDK-MRVPVSSYSA-N 286.334 0.164 0 40 CCAB CC1(C)Cc2c(sc3nc4[nH]nnn4c(=O)c23)CO1 100072023 XDMARWJSVCQXDO-UHFFFAOYSA-N 277.309 0.879 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)n2cncn2)cc1 306186 VSWHGARROXLIIS-UHFFFAOYSA-N 266.282 0.474 0 40 CCAB COCCNC(=O)Cn1c(=O)n(C)c2ccccc21 2424395 ISSBBASGYBMEST-UHFFFAOYSA-N 263.297 0.103 0 40 CCAB CN1N=C(C(=O)N2CCC(CCC(=O)O)CC2)CCC1=O 50922695 IBGNQOCGQKGNKI-UHFFFAOYSA-N 295.339 0.698 0 40 CCAB C[C@H](CCc1ccccc1)N(C[C@@H](O)CO)C[C@@H](O)CO 3278308 PDMNKRKXSRNWIZ-FVQBIDKESA-N 297.395 0.016 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2cnns2)CC1 36816268 KBCRGYYTAOFDFI-UHFFFAOYSA-N 269.326 0.953 0 40 CCAB CC1(C)O[C@@H]2CO[C@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@@H]2O1 4429959 PARIIUNRTDNPFX-ASSXTNMASA-N 274.269 0.469 0 40 CCAB Cc1cc(C)c(CNC(=O)N2CC[C@H](C(N)=O)C2)c(=O)[nH]1 75117918 CKBKUHNGBAAXDL-JTQLQIEISA-N 292.339 0.009 0 40 CCAB COC1CCN(S(=O)(=O)C[C@H]2CCCCO2)CC1 83897763 WFGFDEYPSCTGJG-GFCCVEGCSA-N 277.386 0.996 0 40 CCAB CN1C(=O)C(=O)N(CC(=O)c2cccs2)C1=O 8401556 RORWTTKRWXIHGJ-UHFFFAOYSA-N 252.251 0.351 0 40 CCAB CC[C@H]1CCCCN1CCNS(=O)(=O)CCOC 71904737 XSWONDGBLFRQBF-LBPRGKRZSA-N 278.418 0.817 0 40 CCAB O=C(NC[C@H]1CCOC1)c1ccc(-n2cnnn2)cc1 41378618 RGBOZKPWCFVDPP-SNVBAGLBSA-N 273.296 0.429 0 40 CCAB Cc1c(C(=O)O[C@H](C)C(=O)NC(=O)NC2CC2)cnn1C 22285286 QWXANLISAUBWIR-MRVPVSSYSA-N 294.311 0.262 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1cc(C)ccc1O 42221571 FFPWLJVLCNECPV-VIFPVBQESA-N 250.298 0.955 0 40 CCAB CC[C@@H](C)C(=O)NC1CCN(S(=O)(=O)CC)CC1 22992645 MHQAOXSIBPNMCH-SNVBAGLBSA-N 276.402 0.963 0 40 CCAB O=C(Cn1cnc(C2CCC2)cc1=O)NC[C@@H]1CCCO1 89703550 PMFWWCOYCZUYFG-LBPRGKRZSA-N 291.351 0.806 0 40 CCAB CC(=O)c1nn(-c2ccc(F)cc2F)c(=O)[nH]c1=O 1383276 YROZHROAIHLBJE-UHFFFAOYSA-N 267.191 0.402 0 40 CCAB Cc1noc(C)c1CC(=O)N1CCN(CCC(=O)O)CC1 35680834 DONPEXMDUKLTQO-UHFFFAOYSA-N 295.339 0.453 0 40 CCAB COCCN1C[C@H](C(=O)Nc2cccnc2)CC1=O 45266276 YMKMPDSXHDUTSV-SNVBAGLBSA-N 263.297 0.515 0 40 CCAB COCCN(Cc1ccnn1C)[C@H]1CCS(=O)(=O)C1 91076391 DLHRPGLQFOWQFI-LBPRGKRZSA-N 287.385 0.056 0 40 CCAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccnc1 28700236 CXQWOOSXZQXURS-DJBIQUGXSA-N 297.314 0.827 0 40 CCAB CCn1ccc([C@H]2C(C(N)=O)=C(C)Nc3ncnn32)n1 17007152 HXTKJYZASLBMNJ-JTQLQIEISA-N 273.300 0.269 0 40 CCAB C[C@H](NC(=O)NCCCn1cncn1)[C@H]1CCCO1 65587101 ZXRKULHMPLSHOM-WDEREUQCSA-N 267.333 0.535 0 40 CCAB Cn1nnnc1SCC(=O)c1ccc2c(c1)CC(=O)N2 6646375 OAPQYXIHNQIHFM-UHFFFAOYSA-N 289.320 0.680 0 40 CCAB C[C@@H](O)CN(CCC(=O)NC(N)=O)C1CCCCC1 69842619 JLGZTKCETIHURI-SNVBAGLBSA-N 271.361 0.587 0 40 CCAB O=C(CN1CCC[C@@H](N2CCCCC2)C1)N1CCOCC1 71886754 USXLIRNIQIEVJG-OAHLLOKOSA-N 295.427 0.796 0 40 CCAB CCCn1nnnc1CN[C@@](C)(CC(C)C)C(N)=O 77317402 ZKEUWLFEKCJJTP-LBPRGKRZSA-N 268.365 0.463 0 40 CCAB O=C(NCc1cn[nH]n1)c1cccc(N2CCOC2=O)c1 97011274 ZZXYHCRRWRCIDN-UHFFFAOYSA-N 287.279 0.691 0 40 CCAB O=C(C1CCC1)N1CCN([C@H]2CCC[C@H]2O)CC1 78788314 QUTRSVQTNBCZOS-QWHCGFSZSA-N 252.358 0.844 0 40 CCAB CC[C@H](N)C(=O)N1CCCN(c2cccnn2)CC1 95971702 XSPPODKNAAQWCS-NSHDSACASA-N 263.345 0.253 0 40 CCAB COc1ccsc1C(=O)NCCN1CCOCC1 20445425 OZNMWFUCDYPONG-UHFFFAOYSA-N 270.354 0.819 0 40 CCAB Cn1nc(C2CCN(C(=O)CO)CC2)c2cccnc21 72380836 IDLMNRCCZYTKKP-UHFFFAOYSA-N 274.324 0.667 0 40 CCAB C/C=C(\C)C(=O)O[C@H](/C=C/[C@@H](O)[C@@H](C)O)[C@@H]1C=CC(=O)O1 35459214 ZABCZCJKVSSDHF-SGTAZKBXSA-N 296.319 0.644 0 40 CCAB biogenic,in-vitro CSc1nc2ncc3c(=O)n(N(C)C)c(C)cc3n2n1 38784019 BQNMZXWGQDSPBV-UHFFFAOYSA-N 290.352 0.667 0 40 CCAB CCOC(=O)N1CCC(NC(=O)C2CN(C(C)=O)C2)CC1 70814881 BPICJUVQGFQDKH-UHFFFAOYSA-N 297.355 0.202 0 40 CCAB NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1ccccn1 72388607 HVWVPLRRYWWRLK-LLVKDONJSA-N 285.307 0.881 0 40 CCAB COc1cccc([C@@H]2N=C(N)NC(=S)N2)c1OC 34926933 JHMJUYOKEWKNSV-SECBINFHSA-N 266.326 0.495 0 40 CCAB C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1 79391174 XLSZZKBUIAYNFS-DTWKUNHWSA-N 257.334 0.459 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)NCC2(C)COC2)C1 72398514 MCGNEEXWTULXBW-SNVBAGLBSA-N 262.375 0.589 0 40 CCAB CNCC(=O)N[C@H]1CCCN(C(=O)c2cccs2)C1 71405605 AEGOSWRWUMMBPH-JTQLQIEISA-N 281.381 0.688 0 40 CCAB CCCn1nnnc1CN1CCN(c2nccs2)CC1 44894402 QDDPOZRBKDZAHU-UHFFFAOYSA-N 293.400 0.862 0 40 CCAB O=C1CCSC[C@@H](C(=O)Nc2ccc3c(c2)OCO3)N1 75171258 JJDYVWRZVXVRDF-VIFPVBQESA-N 294.332 0.976 0 40 CCAB CCC(=O)Nc1cccc(N2C[C@H](C(N)=O)CC2=O)c1 45953885 XBDQBYRXGFDQKJ-SECBINFHSA-N 275.308 0.873 0 40 CCAB CN(C)C(=O)CCC(=O)N1CC[C@H]2CC[C@@H](C1)N2 96058561 ZPDGTOIPNBOOMR-MNOVXSKESA-N 253.346 0.208 0 40 CCAB O=S(=O)(Cc1ccccc1C(F)(F)F)C[C@H](O)CO 96452949 KCODLFALNOIJSJ-SECBINFHSA-N 298.282 0.973 0 40 CCAB COC[C@@H]1CN(Cc2ccncc2)Cc2nnn(C)c21 96060617 ISONKBMCYSKFFH-LBPRGKRZSA-N 273.340 0.956 0 40 CCAB Cc1cccnc1C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257249547 JIWBSXXPCMEBDU-NQBHXWOUSA-N 264.325 0.784 0 40 CCAB CC(C)Cn1nccc1CNc1cc(C(N)=O)n(C)n1 256053159 QGVMVOCOVPJPJZ-UHFFFAOYSA-N 276.344 0.984 0 40 CCAB CNC(=O)[C@H]1CN(Cc2cc(C)on2)CCN(C(C)=O)C1 257288834 PVWZVEFNCIPCLY-LBPRGKRZSA-N 294.355 0.009 0 40 CCAB C[C@@]1(C(=O)N2CCN(c3ccccc3)CC2)CNCCO1 257309783 UCJHFMYBQVHNLH-INIZCTEOSA-N 289.379 0.714 0 40 CCAB O=C(O)COc1ccc2c(=O)n3c(nc2c1)CCC3 256053608 SBZVOMJVKNDAPT-UHFFFAOYSA-N 260.249 0.806 0 40 CCAB Cc1cc(O)nc(NC(=O)c2ccc(-n3cncn3)nn2)n1 96097896 TTXNGSVEEVSVGI-UHFFFAOYSA-N 298.266 0.114 0 40 CCAB Cc1cnc(C(=O)N[C@H]2CCc3nn(C)c(=O)cc3C2)cn1 585149325 KANQLDHQHWMLJG-NSHDSACASA-N 299.334 0.166 0 40 CCAB Cc1ccc(S(=O)(=O)NC(C)C)cc1C(N)=O 70237675 YEKUGILHFJQFLJ-UHFFFAOYSA-N 256.327 0.781 0 40 CCAB COCCNC(=O)[C@@H]1CN(c2cccc(C)c2)CCO1 72381146 LEOJRMIGKXFLRO-AWEZNQCLSA-N 278.352 0.963 0 40 CCAB COC(=O)[C@@H]1C[C@H]1C(=O)N1CCN(C2CC2)CC1 89396511 GBQZJMSOJIRHCN-GHMZBOCLSA-N 252.314 0.102 0 40 CCAB C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)c1cccnc1 121889051 CUKTZMSOIKSEMP-NXEZZACHSA-N 268.338 0.729 0 40 CCAB CC[C@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 13582044 ITUFYCFAWWMKEL-ZETCQYMHSA-N 297.336 0.293 0 40 CCAB O=C(c1ccsc1)N1CCC(N2C(=O)CNC2=O)CC1 253399747 JVYZKFXPVUWBJE-UHFFFAOYSA-N 293.348 0.905 0 40 CCAB CN(CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)c1ccccc1 7115437 CNKKWZLTKDXPKJ-CYBMUJFWSA-N 296.392 0.768 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2ccccc2F)CCN1C(C)=O 1848356367 JUKFWJIWQXOEHY-AWEZNQCLSA-N 293.342 0.604 0 40 CCAB CCNC(=O)CNC(=O)c1cc(Cl)ccc1O 35141142 YGOYCLNZLRKBJB-UHFFFAOYSA-N 256.689 0.912 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@@H]2CCCO2)c1Cl 27932516 MPKRETBDWDGIEH-ZETCQYMHSA-N 279.749 0.531 0 40 CCAB CO[C@@H](CNC(=O)C(=O)NCc1ccco1)c1ccco1 244983845 ITJTXTGSSIHHKA-LBPRGKRZSA-N 292.291 0.993 0 40 CCAB O=C(O)C[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O 424885 PMJDDDWRTVLZAH-QMMMGPOBSA-N 275.289 0.829 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)c1ncccn1 2055729821 QPGAKQKKDOJCBG-QMMMGPOBSA-N 274.280 0.244 0 40 CCAB COCCNC(=O)NC[C@@](C)(O)Cc1ccco1 206622219 CAIZNSAKOCNFOL-LBPRGKRZSA-N 256.302 0.519 0 40 CCAB CNC(=O)[C@H]1CCCCN1C(=O)Cc1ccccc1N 40325348 DKJHDPHGHCFPKP-CYBMUJFWSA-N 275.352 0.938 0 40 CCAB C[C@@H](NC(=O)CCc1ccc2c(c1)OCCO2)C(=O)O 33441041 KYACARHPWUIMBK-SECBINFHSA-N 279.292 0.980 0 40 CCAB CC1=C(C(N)=O)[C@H](c2cccc(O)c2)NC(=S)N1 71777 HPRKIMMVEFGZOH-JTQLQIEISA-N 263.322 0.670 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)c1ccncc1 40535643 QGEMEKDCFADEFY-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB CC(C)CO[C@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1 40520927 UPUSEZMXQCZWCC-ZJUUUORDSA-N 263.359 0.351 0 40 CCAB O=C(NC1CCC(NC(=O)N2CC2)CC1)N1CC1 1703360 QLGFTDIZSYWCPQ-UHFFFAOYSA-N 252.318 0.348 0 40 CCAB CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 2556667 QJKMCQRFHJRIPU-XDTLVQLUSA-N 294.351 0.878 0 40 CCAB endogenous,in-vitro COc1ccnc(N2CCN([C@H](C)C(=O)O)CC2)n1 51659080 OJAQGDAMYVPTPM-SECBINFHSA-N 266.301 0.080 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@H](c1cccs1)NC(=O)N2 20714547 OEBMXUKQSWRNGH-ZETCQYMHSA-N 278.293 0.360 0 40 CCAB CC(=O)N[C@H](C(N)=O)c1nnc(-c2ccc(C)cc2)o1 32624374 BUZSFYXHEDONGM-SNVBAGLBSA-N 274.280 0.708 0 40 CCAB c1cc2nnnn2nc1NCCc1cn2c(n1)CCCC2 32777847 NAXNESWJAMKWMZ-UHFFFAOYSA-N 284.327 0.707 0 40 CCAB CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)[C@@H]1CCOC1)C2 108530791 DRAOWSHIYYXVGR-LALPHHSUSA-N 280.368 0.788 0 40 CCAB Cc1cccc(OCCNC(=O)[C@H](C)N(C)CC(N)=O)c1 52831222 DEMRZKAHIGNYFV-LBPRGKRZSA-N 293.367 0.296 0 40 CCAB CCSCCN1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 103928187 OTNHGEZXEPREPI-XKNYDFJKSA-N 255.339 0.902 0 40 CCAB Cn1c(NC(=O)c2ccccc2Cl)cc(=O)n(C)c1=O 2711208 DTBYDHOKHIVSKC-UHFFFAOYSA-N 293.710 0.990 0 40 CCAB COc1cc(C(=O)Nc2nc[nH]n2)cc2c1OCCO2 23142070 RCGUAOYYDRGEDQ-UHFFFAOYSA-N 276.252 0.837 0 40 CCAB CCn1cnnc1CNC(=O)c1scnc1C 47021592 BAMLUJHOYUESPN-UHFFFAOYSA-N 251.315 0.993 0 40 CCAB O=C(N[C@@H]1CCN2CCCC[C@H]12)[C@H]1CCS(=O)(=O)C1 106079186 ZTDOFYWIYYORKQ-QJPTWQEYSA-N 286.397 0.164 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccc(C)o2)[C@@H]2CCO[C@H]12 108528782 VIFOTDNLHGZZLZ-YNEHKIRRSA-N 264.325 0.923 0 40 CCAB O=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@H](O)C1 61705514 OBWDKXVGJLYKAR-QMMMGPOBSA-N 259.265 0.130 0 40 CCAB CCOc1cccc(CNC(=O)[C@@H]2C[C@@H](O)CN2)c1 37679746 MWRSZOLIBMTOKT-YPMHNXCESA-N 264.325 0.424 0 40 CCAB N[C@@H]1[C@@H]2CN(Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 100556229 OAXAHCOFWJHZLV-BTTYYORXSA-N 280.393 0.490 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)C2CC2)n(C)c1 25594829 HVYZWLKOBPJCAK-QMMMGPOBSA-N 285.369 0.462 0 40 CCAB C[C@@H](Sc1nc2ncccn2n1)C(=O)NC1CC1 10073952 GIWUHDZTLIPJJD-SSDOTTSWSA-N 263.326 0.884 0 40 CCAB Cc1cc(C)n(C[C@@H](C)CNC(=O)[C@@H]2CCC(=O)N2)n1 48285661 ADUYFRJCTUUTLA-CABZTGNLSA-N 278.356 0.531 0 40 CCAB Cc1ccc([C@@H](C)NC(=O)Cn2ccc(=O)n(C)c2=O)o1 48252890 MIVGEHJXOSWIOK-SNVBAGLBSA-N 291.307 0.326 0 40 CCAB O=C(NCc1cc[nH]n1)NCc1nnc2n1CCCCC2 48301651 OCHLEKIWIHXXPU-UHFFFAOYSA-N 289.343 0.727 0 40 CCAB C/C1=N\CCNCCNCC/N=C(\C)c2cccc1n2 22040632 HVTJBMPWCNXRAK-KLCVKJMQSA-N 273.384 0.892 0 40 CCAB CNC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988412 CZNUPCRXJUUCRU-GFCCVEGCSA-N 298.364 0.658 0 40 CCAB CCOC(=O)c1c(N)n(C(=O)c2ccccc2)[nH]c1=O 4721353 ZHVQACZWWWBFKJ-UHFFFAOYSA-N 275.264 0.624 0 40 CCAB Cc1cc(NC[C@H]2CN(C)CCO2)n2ncnc2n1 69779864 SPSCJJRYOBGOOY-JTQLQIEISA-N 262.317 0.175 0 40 CCAB Cc1ccc(N2CCC[C@H](NCCS(C)(=O)=O)C2)nn1 69921171 FUZBJBZFPDLFRH-LBPRGKRZSA-N 298.412 0.388 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)N[C@H](C)c1nncn1C 89969156 GPJRAHFKYAGMQS-MNOVXSKESA-N 281.360 0.944 0 40 CCAB CCN(c1cccc(CO)c1)S(=O)(=O)N(C)C 95401772 QOXSQKTWSINOAL-UHFFFAOYSA-N 258.343 0.812 0 40 CCAB COc1ccc([C@H]2CC3(C)NC(=O)C2C(=O)N3)cc1OC 62001847 VZVHELVYZOFGHC-DQSQBROSSA-N 290.319 0.770 0 40 CCAB biogenic COCC(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccc(F)cc1 72397411 PEWANMUMGQOOIJ-SMDDNHRTSA-N 280.299 0.908 0 40 CCAB Cc1cc(C)nc(N2CCO[C@](C)(C(=O)N(C)C)C2)n1 72356764 XJOHTHLKVMRWJR-AWEZNQCLSA-N 278.356 0.777 0 40 CCAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(C(C)C)C2)cn1 32816520 CRLCEVKSRZNFJW-LBPRGKRZSA-N 291.351 0.963 0 40 CCAB COC(=O)CN1CCO[C@H](COc2ccc(OC)cc2)C1 217492238 FEVSRZSPRWPCEO-AWEZNQCLSA-N 295.335 0.948 0 40 CCAB CC(C)(C)OC(=O)[C@H](C(=O)O)[C@@H](N)Cc1ccncc1 71610477 YHLCLOHHEMWMIK-QWRGUYRKSA-N 280.324 0.994 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H]2CNC(=O)C2)cc1C 75158329 FHYALZWOWJHRJC-SNVBAGLBSA-N 268.338 0.470 0 40 CCAB CNC(=O)[C@@]1(C)CN(c2ccnc(C)n2)CCO1 72379709 IRHWUQQLJOIGGX-GFCCVEGCSA-N 250.302 0.126 0 40 CCAB CCC(=O)Nc1nnc(S(=O)(=O)NC(C)(C)C)s1 224698898 HISBPJWLRNGPND-UHFFFAOYSA-N 292.386 0.963 0 40 CCAB COCCNC(=O)CCc1ccc(S(N)(=O)=O)cc1 45354950 GNAIZTFLSKAUHO-UHFFFAOYSA-N 286.353 0.029 0 40 CCAB CCN(CC)CCNC(=O)c1c(N)cnn1CC 87873145 VMZWTEXUWGQACF-UHFFFAOYSA-N 253.350 0.557 0 40 CCAB COc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1 47464216 QFSGSYLEWQPBIG-UHFFFAOYSA-N 262.309 1.000 0 40 CCAB O=S1(=O)Nc2ccccc2CN1[C@H]1CCNC1 85650634 XPBMCFRRLBEPCM-JTQLQIEISA-N 253.327 0.521 0 40 CCAB CCOc1ccc(CC(=O)N2CCOC[C@H]2CO)cc1 85469576 VGADYRXDYFFNEY-CYBMUJFWSA-N 279.336 0.848 0 40 CCAB COC[C@@H]1CN(Cc2cnn(C)c2)Cc2ncn(C)c21 96068368 OXUZBWRGSWIHHB-LBPRGKRZSA-N 275.356 0.899 0 40 CCAB COCCNC(=O)NCc1nc(-c2ccnc(O)c2)no1 238906092 RVWZRHVLDGWBMR-UHFFFAOYSA-N 293.283 0.283 0 40 CCAB CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccoc3)C[C@H]2C1 96246116 PVHKAZCWGXJXTH-WCQYABFASA-N 291.351 0.420 0 40 CCAB O=C([C@H]1CC[C@@H]2[C@@H](CCN2CC2CC2)O1)N1CCOCC1 96057499 FGIIIFRNCSDDFV-RBSFLKMASA-N 294.395 0.877 0 40 CCAB CN1CC(=O)N(C[C@@H](O)CCc2ccccc2)C1=O 97375861 ORARNWHEQUJRFS-LBPRGKRZSA-N 262.309 0.874 0 40 CCAB CCC(=O)N1C[C@@H]2OCCN(Cc3cnn(C)c3)[C@@H]2C1 96248763 HXDMPPGMAXJPSC-OLZOCXBDSA-N 278.356 0.242 0 40 CCAB COCC[C@@H]1CCOC12CCN(CC(=O)N(C)C)CC2 248031722 TWTYXAOZNKYYHL-CYBMUJFWSA-N 284.400 0.982 0 40 CCAB CC(=O)N1Cc2ncn(C)c2[C@H](C(=O)NCC2CCC2)C1 248050420 QUMLNXOUWTVBMT-GFCCVEGCSA-N 290.367 0.782 0 40 CCAB CNc1nccnc1[C@@H]1CN(C(=O)c2cnco2)CCO1 257342002 ZMRNUMBOOKZNAE-JTQLQIEISA-N 289.295 0.720 0 40 CCAB Cc1nc(CCC(=O)O)cc(C2CCN(CCO)CC2)n1 257218967 DFARHDGCNHIPAX-UHFFFAOYSA-N 293.367 0.974 0 40 CCAB O=[P@@H](O)O[C@](O)(Cc1cccnc1)O[P@H](=O)O 604972803 ALZBUNKFMZIVDG-UHFFFAOYSA-N 283.113 0.067 0 40 CCAB Cc1noc(C)c1C(=O)N1CC[C@](F)(C(=O)O)C1 262738106 IYJYZIZHONDBNI-LLVKDONJSA-N 256.233 0.930 0 40 CCAB O=C(NCC[C@H]1CNCc2ccnn21)c1cscn1 585112690 VFHDDDPVDZBXPI-VIFPVBQESA-N 277.353 0.804 0 40 CCAB NCC(=O)NC[C@H]1CC[C@@H](Oc2cccc(Cl)c2)[C@@H]1O 585284995 LEYHSAGWMBAZSI-GAJTVXKRSA-N 298.770 0.933 0 40 CCAB NS(=O)(=O)c1ccc(CCC(=O)NC2CC2)cc1 88318030 RAFOYOCMHKKSKL-UHFFFAOYSA-N 268.338 0.545 0 40 CCAB CCOCCOC(=O)CCC(=O)OCCOCC 16688000 SWQUTKGVXGTROS-UHFFFAOYSA-N 262.302 0.926 0 40 CCAB C[C@H](C(=O)N1CCOCC1)n1nc2c(cc1=O)CCC2 585150619 YPZXBZMNVDIEHY-SNVBAGLBSA-N 277.324 0.152 0 40 CCAB Cc1nnsc1C(=O)N[C@](C)(C(=O)O)C1CC1 36946978 QFJZMSYJIQORKN-JTQLQIEISA-N 255.299 0.830 0 40 CCAB COc1cnc(C(=O)N2CC3(CCN(C)C3)C2)nc1 1565547423 PKFOFQAUDXQMRZ-UHFFFAOYSA-N 262.313 0.263 0 40 CCAB CC1CC(C(=O)N2C[C@H]3CN(CCN(C)C)C(=O)[C@@H]3C2)C1 1565545636 LWNIKUNFYPBDKZ-NWINJMCUSA-N 293.411 0.511 0 40 CCAB CCn1nnc2c(SCC(=O)OC)ncnc21 13532349 BTIMEOSMWZUENA-UHFFFAOYSA-N 253.287 0.506 0 40 CCAB O=C(NCc1ccccc1)C(=O)NC[C@@]1(O)C=CCCC1 606440318 CBGRZFQHQNZUKH-MRXNPFEDSA-N 288.347 0.890 0 40 CCAB CC(=O)N[C@@H](C)C(=O)Nc1cccc(NS(C)(=O)=O)c1 31133795 WKNDLCMJXWJOBW-QMMMGPOBSA-N 299.352 0.521 0 40 CCAB COc1ccc(NC(=O)Cc2c(C)nc(C)[nH]c2=O)cn1 31204287 QYFCCUMQQMRVRX-UHFFFAOYSA-N 288.307 0.972 0 40 CCAB O=C(O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 93556 FQIXXZAIZRXDCM-UHFFFAOYSA-N 284.318 0.996 0 40 CCAB CN(CC(=O)NC(C)(C)C)Cn1nc2ccccn2c1=O 28708510 WLNUFBWKOVELDQ-UHFFFAOYSA-N 291.355 0.300 0 40 CCAB C[C@H](c1nc(C2CC2)no1)N1CCN2C(=O)NC[C@@H]2C1 75105995 IUNSAWFLRZVFJZ-PSASIEDQSA-N 277.328 0.717 0 40 CCAB CC(NCc1ccc(F)cc1)=C1C(=O)NC(=O)NC1=O 101078763 SSFDYDNNTPODIM-UHFFFAOYSA-N 277.255 0.555 0 40 CCAB CCC(=O)NC(=S)Nn1c(C)nnc1SC 6272963 FNLBHXBNTKIDJY-UHFFFAOYSA-N 259.360 0.663 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@](C)(C(=O)O)C2CC2)n1 36869025 DGJFPOKJAUPFSN-ZDUSSCGKSA-N 265.313 0.869 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)c2cnns2)C1 36816300 QUPQUHSVEKNKAP-QMMMGPOBSA-N 269.326 0.953 0 40 CCAB NC(=O)[C@H]1CCCCN1Cc1nnnn1-c1ccccc1 32759302 PNNLQLADRLCWML-GFCCVEGCSA-N 286.339 0.502 0 40 CCAB CCNC(=O)c1nn(-c2ccc(F)cc2)nc1CO 21783356 WFMQFOJEWXSDFV-UHFFFAOYSA-N 264.260 0.648 0 40 CCAB N[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]5[C@](Br)([C@H]32)C41OCCO1 102997712 ULOACUZXAWMIQS-SWSYBTLFSA-N 270.126 0.326 0 40 CCAB CC(C)(C)N(CC(N)=O)CC(=O)NCC1CCC1 89643053 UFYOHTVLASTBDV-UHFFFAOYSA-N 255.362 0.489 0 40 CCAB O=C(NCc1ccnc(N2CCOCC2)c1)c1cnccn1 25290202 OZRVOWVSQHLKBV-UHFFFAOYSA-N 299.334 0.638 0 40 CCAB COc1cc([C@@H]2C[C@@]2(N)C(=O)O)cc(OC)c1O 62713202 DBLLJIVVSFDCFT-MADCSZMMSA-N 253.254 0.679 0 40 CCAB C[C@@H](C(=O)N1c2ccccc2C[C@@H]1C)N1C(=O)CNC1=O 3325385 PWRVGUZPFASFGV-UWVGGRQHSA-N 287.319 0.905 0 40 CCAB Cc1ccc([C@@H](C)NC(=O)Cn2ccc(=O)[nH]c2=O)o1 48234627 RHGLDBYAVYUDBW-SECBINFHSA-N 277.280 0.315 0 40 CCAB CC(C)C[C@@H]1NC(=O)N(CC(=O)NC(=O)NC(C)C)C1=O 3487404 PNFGBEJCKNHGJX-VIFPVBQESA-N 298.343 0.187 0 40 CCAB C[C@@H](CNC(=O)c1nn(C)c(=O)c2ccccc12)N(C)C 65449475 LLQLSWQPVMIBEJ-JTQLQIEISA-N 288.351 0.613 0 40 CCAB NC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 6543955 FKLFPAIWXRENFQ-UHFFFAOYSA-N 292.320 0.947 0 40 CCAB CC(C)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1 6850304 BCQMKQVFATVZLA-UHFFFAOYSA-N 271.342 0.271 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccnc(N3CCCC3)c2)N1 69626519 HBDWZIRCVIDVJK-GFCCVEGCSA-N 288.351 0.577 0 40 CCAB c1ccc(-n2cc(CN[C@@H]3CCc4ncnn4C3)nn2)cc1 69661134 FNWAPGGWRPEWRF-GFCCVEGCSA-N 295.350 0.963 0 40 CCAB Nc1nc(N)nc(CN2CCCc3ccccc32)n1 7115073 ZMOPJFRVCCWKGD-UHFFFAOYSA-N 256.313 0.989 0 40 CCAB Cc1nc(S(=O)(=O)N[C@@H]2CCNC[C@H]2C)cn1C 94345655 VDTYMJZPXWTSFJ-PSASIEDQSA-N 272.374 0.005 0 40 CCAB CN(C)CCNC(=O)C1CCN(c2ncccn2)CC1 9483541 AXKXCERLXGTZOQ-UHFFFAOYSA-N 277.372 0.371 0 40 CCAB NC(=O)[C@@H]1CC(C(=O)Nc2cc[nH]n2)=NN1c1ccccc1 71826911 NPPZGTRTUNQXOR-NSHDSACASA-N 298.306 0.468 0 40 CCAB CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 24234262 NBKUAAABWUKJQN-UHFFFAOYSA-N 292.382 0.187 0 40 CCAB C[C@H](CC(N)=O)NC(=O)Nc1cccc(S(C)(=O)=O)c1 72295163 VEIYZWPWYQZLAI-MRVPVSSYSA-N 299.352 0.476 0 40 CCAB Cc1cc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)no1 72269047 LUFYEBHJXBSILK-QWHCGFSZSA-N 279.340 0.654 0 40 CCAB Cc1cc(C(=O)N(C)CCNS(C)(=O)=O)c(C)o1 78694818 POSXFMQREYWUIM-UHFFFAOYSA-N 274.342 0.518 0 40 CCAB COc1ccc([C@@H]2C[C@H]2NC(=O)[C@@H]2CNC(=O)N2)cc1 89439080 UEDLFNIFVLRAMO-TUAOUCFPSA-N 275.308 0.349 0 40 CCAB O=C(O)CCNCc1cccc(OCC(=O)O)c1 62717097 PQGCPKHYQBVJHJ-UHFFFAOYSA-N 253.254 0.714 0 40 CCAB COCCNCc1ccc(OCC(=O)O)c(OC)c1 62716908 ULWMRBHQFWWGIT-UHFFFAOYSA-N 269.297 0.895 0 40 CCAB Cn1c2ccccc2n2c(SCC(N)=O)nnc12 33373727 MTMNYMPWWQAOBB-UHFFFAOYSA-N 261.310 0.798 0 40 CCAB N[C@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1 39952194 ZQGCSLSUFLMTOP-QWRGUYRKSA-N 264.281 0.809 0 40 CCAB CC(=O)N1CC(C(=O)NCc2ccc(F)cc2)C1 70809332 ZSTYEWUAECZRLX-UHFFFAOYSA-N 250.273 0.920 0 40 CCAB CNc1nccnc1[C@@H]1CCCN(S(C)(=O)=O)C1 72357109 FSMXFFJCRQVSCT-SECBINFHSA-N 270.358 0.657 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)CO 218086719 FOMFHAUXNVGRLJ-XQQFMLRXSA-N 285.365 0.286 0 40 CCAB CCN(CC)C(=O)c1cc(N2CCOCC2)on1 224077905 JETXAOJDZHJQLA-UHFFFAOYSA-N 253.302 0.993 0 40 CCAB CN1CC[C@]2(COCc3cnc(N4CCOCC4)nc32)C1 96244174 SOAQIZDHNWXNCW-OAHLLOKOSA-N 290.367 0.417 0 40 CCAB Cc1nc([C@@H]2C[C@H]3CN(S(=O)(=O)C4CC4)C[C@H]3O2)no1 96045872 NGTJOWJLRJPPAZ-INTQDDNPSA-N 299.352 0.632 0 40 CCAB Cn1nnc(-c2ccc(OCC(=O)NC3CC3)cc2)n1 96232746 UMARKYBCBVTKHA-UHFFFAOYSA-N 273.296 0.535 0 40 CCAB COC[C@@H]1CCS(=O)(=O)C12CN(Cc1ccccn1)C2 247814075 ABLIEAGYTVDVMZ-LBPRGKRZSA-N 296.392 0.717 0 40 CCAB C[C@@]1(O)CCN(C(=O)CN)C[C@H]1Oc1cccc(F)c1 257340257 ZFFOWUIKYRCOLG-TZMCWYRMSA-N 282.315 0.515 0 40 CCAB CCCn1ccnc1CN1CCO[C@](C)(C(=O)N(C)C)C1 257214860 CNSUAVLHKAYADA-HNNXBMFYSA-N 294.399 0.972 0 40 CCAB COCCN1C(=O)Cc2c(C)nc([C@]3(C)CCCN3)nc21 257306317 STUPDPLVIOXRDJ-HNNXBMFYSA-N 290.367 0.919 0 40 CCAB O=C1NC(=O)[C@@H]2CN(Cc3cn4ccccc4n3)C[C@@H]12 1888890886 PPKUGTGLMBUMGP-GHMZBOCLSA-N 270.292 0.039 0 40 CCAB NC[C@@H]1CCN(S(=O)(=O)c2cccc(F)c2)C1 50246502 HJZVABYTVUAIJS-VIFPVBQESA-N 258.318 0.795 0 40 CCAB COc1ccccc1N1CCN(C(=O)CN(C)[C@H](C)c2nc3ccccc3s2)CC1 97372721 LOQNYRXPZCDKDV-UHFFFAOYSA-N 424.570 3.647 0 40 CCAB C[C@H](C[S@](C)=O)N(C)Cc1nnnn1-c1ccccc1 97109146 XUDXAHCYMQNBLB-BIBXISHDSA-N 293.396 0.861 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1F 93708 PCXHJHGEECZDAN-UHFFFAOYSA-N 274.255 0.611 0 40 CCAB CCc1cc(CNS(=O)(=O)c2cnn(C)c2C)on1 19522837 POLQMDIXUNCMNX-UHFFFAOYSA-N 284.341 0.757 0 40 CCAB CN(C)c1nc(CNC(=O)CC2CC2)nc(N(C)C)n1 575603667 HZTYCAPFWVETQN-UHFFFAOYSA-N 278.360 0.420 0 40 CCAB CCN1CCO[C@@H](CC(=O)NCc2ccccc2)C1=O 14671904 AZZUBFBWSDIROU-ZDUSSCGKSA-N 276.336 0.940 0 40 CCAB Cc1nn(CC(=O)N[C@@H](C)Cn2cncn2)c(C)c1C 19556551 IMZAGBAJDAGJKP-VIFPVBQESA-N 276.344 0.605 0 40 CCAB Cc1nc(C)c(C(=O)N2CC(C(=O)N3CCOCC3)C2)o1 19747446 GWSYIAWMNKGILX-UHFFFAOYSA-N 293.323 0.222 0 40 CCAB O=C(c1cc(C2CC2)on1)N1CC(N2C(=O)CCC2=O)C1 206953446 BCMBWRBYCCPJFC-UHFFFAOYSA-N 289.291 0.525 0 40 CCAB CNS(=O)(=O)c1ccc(CCC(=O)N(C)C)cc1 32716578 SJVHLCIVSFMJRO-UHFFFAOYSA-N 270.354 0.616 0 40 CCAB C[C@H]1CN(C(=O)c2c(C(=O)O)cnn2C)C[C@H](C)O1 20614701 CXIMMHCIOYBTRC-YUMQZZPRSA-N 267.285 0.368 0 40 CCAB CN1CCC(N2CCC(C(=O)N(C)C)CC2)CC1 96260816 SOPQRFACAFUBLC-UHFFFAOYSA-N 253.390 0.881 0 40 CCAB CC(C)(C)C(=O)NC1CCN(CCn2ccnn2)CC1 2087121307 UBDLQJWOZWMNOK-UHFFFAOYSA-N 279.388 0.905 0 40 CCAB CN(C)[C@H]1CCOC2(CCN(C(=O)C3CC(O)C3)CC2)C1 1565547047 DPTFKSGVTFNTHK-MOKVOYLWSA-N 296.411 0.859 0 40 CCAB Cn1cc2c(n1)C(=O)N[C@H]1c3ccccc3C(=O)N21 4727261 WPGCUZBZGCNUEM-LLVKDONJSA-N 254.249 0.823 0 40 CCAB CCc1nccn1CC1CN(C(=O)[C@H]2CCOC2)C1 1849621128 QYODORRPXBRGHR-LBPRGKRZSA-N 263.341 0.940 0 40 CCAB CS(=O)(=O)N1CCC(C(=O)Nc2nccs2)CC1 13704925 LSUBPKWYZIZDIE-UHFFFAOYSA-N 289.382 0.753 0 40 CCAB CC(=O)N1C[C@H]2OC[C@H](C(=O)NCc3ccccn3)[C@H]2C1 2055713287 UNLGNXYHWNTVJY-HZSPNIEDSA-N 289.335 0.191 0 40 CCAB CCOC(=O)[C@@]1(C)Oc2cc(N)ccc2NC1=O 34395952 DSSFKLOXGXWHRB-LBPRGKRZSA-N 250.254 0.922 0 40 CCAB O=C1CN(S(=O)(=O)c2ccc(Cl)cc2F)CCN1 7216356 QBDXHVGQNIGBRV-UHFFFAOYSA-N 292.719 0.600 0 40 CCAB Cc1cc(=O)n2nc(NC(=O)c3ccccc3)nc2[nH]1 101009864 CWUWHRCNQKMMQX-UHFFFAOYSA-N 269.264 0.978 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ccncc1 45675367 TYXBLGJSNGKSMQ-VIFPVBQESA-N 269.326 0.638 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)CCOCc2ccccc2)CCO1 50841647 ZXGSILJSQUZRMP-ZDUSSCGKSA-N 292.335 0.306 0 40 CCAB Cn1c2c(c(=O)c3ccccc31)C[C@H]([C@](C)(O)CO)O2 2131836 FKPYMOUOELMBKI-IUODEOHRSA-N 275.304 0.585 0 40 CCAB biogenic C[C@H](C(=O)O)N1CCN(C(=O)Cc2ccccc2F)CC1 51638979 PRGUOGWZEOPNTN-LLVKDONJSA-N 294.326 0.986 0 40 CCAB Cc1cc(CS(=O)(=O)[C@H](C)C(=O)NC2CC2)no1 46154733 JNWJPDJMNZLUIV-MRVPVSSYSA-N 272.326 0.565 0 40 CCAB O=C(c1ccc(N2CCOCC2)cc1)N1CCOCC1 7505003 GABCWLLFIRFAAK-UHFFFAOYSA-N 276.336 0.996 0 40 CCAB COC[C@@H](C)NC(=O)c1cccc(CS(C)(=O)=O)c1 21187720 DBAYGKZYMYQXQY-SNVBAGLBSA-N 285.365 0.996 0 40 CCAB CC(C)OCCCNc1nc2c(cnn2C)c(=O)[nH]1 8612922 LDVCAEPHVPEIRV-UHFFFAOYSA-N 265.317 0.884 0 40 CCAB CS(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 21870960 NIPLRDYZFGPQKC-UHFFFAOYSA-N 269.322 0.563 0 40 CCAB Cc1cc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)no1 42370033 PTQIEYZIFDJKMM-JTQLQIEISA-N 258.299 0.290 0 40 CCAB C[C@H]1CCCN(CCNC(=O)Cn2ccccc2=O)C1 46862645 IJWAFXIWPGXRNI-ZDUSSCGKSA-N 277.368 0.696 0 40 CCAB C[C@@H](CNC(=O)Cn1cnnn1)N(C)c1ccccc1 46951374 XNKFCKYTQNUWGE-NSHDSACASA-N 274.328 0.314 0 40 CCAB O=C(Cn1cnnn1)N[C@H]1CCC[C@@H](C(F)(F)F)C1 47665709 YVUYSDNQGSQRTM-SFYZADRCSA-N 277.250 0.910 0 40 CCAB O=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@H]1[C@H]3C(=O)N1CCOCC1 104184109 DWLRZISKCWYDBW-HHKYUTTNSA-N 251.282 0.043 0 40 CCAB CCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC 58196338 LJMDBPBIYMQNLE-VIFPVBQESA-N 273.333 0.009 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1n2CCN1Cc1ccccc1 2332040 INILCPBMGRMVKE-UHFFFAOYSA-N 297.318 0.444 0 40 CCAB CC(C)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 3882386 NBINFMFHODHQHK-BSTOTGJRSA-N 251.282 0.509 0 40 CCAB COCCNC(=O)[C@H](C)Oc1ccc(OC)cc1C(=O)O 13316141 HYMVVURELPCZFK-VIFPVBQESA-N 297.307 0.923 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCCC2=CCCCC2)C1 13692729 DDEUBSYFGWSEHO-VXGBXAGGSA-N 259.371 0.624 0 40 CCAB CC(=O)NCCNC(=O)c1ccc2c(c1)OCCCO2 39969498 SCDXHKOUXBNNKY-UHFFFAOYSA-N 278.308 0.714 0 40 CCAB Cc1cc(C)nc(SCC(=O)N2CCC[C@@H]2C(N)=O)n1 69807783 HVAZVCIHMYDDMI-SNVBAGLBSA-N 294.380 0.662 0 40 CCAB COC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](CCO)O2 8873174 RXTDQQRSIGYVNU-LLVKDONJSA-N 265.265 0.484 0 40 CCAB Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)O)c1 8983747 BNZMWIGCXULVPF-LLVKDONJSA-N 299.348 0.613 0 40 CCAB in-vitro CNC(=O)c1ccc(Cn2ccnc2S(C)(=O)=O)cc1 96444633 SLDHQVYEDRRBMF-UHFFFAOYSA-N 293.348 0.695 0 40 CCAB Cc1ccc(CC(=O)N2CCN(C[C@@H](C)O)CC2)cn1 71871318 XWYLJYZIPXBCQJ-CYBMUJFWSA-N 277.368 0.458 0 40 CCAB CCO[C@@H](CC)C(=O)N1CCN(C[C@@H](O)CC)CC1 71881767 WCGZDZSDRZXSRB-STQMWFEESA-N 272.389 0.717 0 40 CCAB C[C@H](NC(=O)c1ccoc1)C(=O)NO[C@H]1CCCCO1 84001482 FKGVPOHZSOXFEK-ONGXEEELSA-N 282.296 0.972 0 40 CCAB COc1ccc(NC(=O)CNC(=O)c2cnccn2)cn1 72402491 CMMSRAMIQYZUNE-UHFFFAOYSA-N 287.279 0.249 0 40 CCAB CCN(CCNC(=O)N1CCN(C2CC2)CC1)C1CC1 89969202 OMNNCVGGLDJNKD-UHFFFAOYSA-N 280.416 0.960 0 40 CCAB COC[C@H]1CC2(CCNCC2)CN1S(=O)(=O)C1CC1 306123916 BAKNYNKBJUEWQF-LLVKDONJSA-N 288.413 0.569 0 40 CCAB O=C1NC(=O)C(c2nc3ccccc3s2)C(=O)N1 409188407 HIIVBTDPSUQGEL-UHFFFAOYSA-N 261.262 0.746 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C1(CN)CN 218350742 XJEZLLKCMOVLHY-CHWSQXEVSA-N 282.409 0.799 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(CN)C(=O)O 218012303 FNZBPKREVZGARW-JBLDHEPKSA-N 269.322 0.227 0 40 CCAB C[C@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCN1 79440415 ASDQRKGSTWIUQG-JTQLQIEISA-N 262.309 0.892 0 40 CCAB Cc1c(Cl)cccc1S(=O)(=O)N[C@@H]1CNC(=O)C1 75158344 ZOOGZZDFGZTRNQ-QMMMGPOBSA-N 288.756 0.815 0 40 CCAB COC(=O)C12CCC([C@@H](O)S(=O)(=O)O)(CC1)CC2 82048751 HMOGWSVDHBKPFR-WHXUTIOJSA-N 278.326 0.706 0 40 CCAB Cc1ccn(CCNC(=O)C(=O)Nc2cccc(O)c2)n1 40288556 POUVZHCQLJJJOS-UHFFFAOYSA-N 288.307 0.652 0 40 CCAB CC(C)(C)CNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 222559540 XDODNIQZFBJEBQ-SNVBAGLBSA-N 276.402 0.820 0 40 CCAB COCCNC(=O)c1cccc(CN2CCOCC2)c1 44845171 PXKRMNUXNWSRNR-UHFFFAOYSA-N 278.352 0.895 0 40 CCAB CNS(=O)(=O)CC(=O)NCc1cccc(Cl)c1F 83614846 QWHKEEYXTIIQFC-UHFFFAOYSA-N 294.735 0.645 0 40 CCAB O=C(Nc1cnn([C@H]2CCOC2)c1)c1ccc(=O)[nH]c1 96122993 KBFHLWCTTBQZKX-NSHDSACASA-N 274.280 0.785 0 40 CCAB C[C@@H]1CCN[C@H](C)[C@@H]1NCCN1C(=O)CCC1=O 333643745 ISTNSSADIDGHPC-GIPNMCIBSA-N 253.346 0.112 0 40 CCAB CN1C[C@H]2O[C@H](C[C@@H]2C(=O)NCc2cccnc2)C1 96253309 WKTWLRUYOCHUOD-FRRDWIJNSA-N 261.325 0.417 0 40 CCAB CCc1nnc2n1C[C@H](NC(=O)c1cnc(C)cn1)CC2 97198573 RPJOIUNGSQORDQ-SNVBAGLBSA-N 286.339 0.684 0 40 CCAB OC[C@H](O)COCC(F)(F)[C@H](F)C(F)(F)F 98210561 MYYFNAVWRGBFBC-WHFBIAKZSA-N 256.142 0.892 0 40 CCAB Cc1csc(N2CCN([C@@H]3CCOC3=O)CC2)n1 48573600 CNIBUIVSFYKMRK-SNVBAGLBSA-N 267.354 0.889 0 40 CCAB CCN(CC)C[C@H]1CN(C(N)=O)Cc2nccn2C1 96188306 IOWBEXWCCCJLRM-LLVKDONJSA-N 265.361 0.735 0 40 CCAB O=C(c1cscn1)N1CC(Nc2ncccn2)C1 253473527 VTGABXBTZYFMGS-UHFFFAOYSA-N 261.310 0.870 0 40 CCAB O=C(N[C@@H]1CN(Cc2ccsc2)C[C@H]1O)c1c[nH]cn1 257247449 IZCALQRTOGFOJV-VXGBXAGGSA-N 292.364 0.446 0 40 CCAB COC(=O)CC(=O)Cn1nc(OC)c2ccccc2c1=O 257294319 QTOGEOIDQMDKMC-UHFFFAOYSA-N 290.275 0.537 0 40 CCAB CC(=O)N1CCN(C)C[C@@H]1C(=O)Nc1ccccc1 257248207 JCQAYGQZYOTNTP-CYBMUJFWSA-N 261.325 0.788 0 40 CCAB Cc1cc(C(=O)NCc2ccnnc2)n2nccc2n1 257207825 BJLHQQGGQOXKJQ-UHFFFAOYSA-N 268.280 0.758 0 40 CCAB COC[C@H](O)CN[C@]1(CO)CCOc2ccccc21 252509572 YQPMINUHFTZJDH-RISCZKNCSA-N 267.325 0.254 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)CC2(O)CCCCC2)C1 257284831 PEMPERBCUYMDRS-OAHLLOKOSA-N 284.400 0.597 0 40 CCAB O=C(COc1ccccc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257341026 ZIMYKLKOACKEDX-HUUCEWRRSA-N 290.363 0.733 0 40 CCAB Cc1cc(NC(=O)c2ccc(-n3cncn3)nn2)[nH]n1 96097895 JLRGBCHXXBOHEF-UHFFFAOYSA-N 270.256 0.341 0 40 CCAB CO[C@H]1CN(Cc2ncc[nH]2)C[C@H]1CC(=O)N(C)C 585275719 IQTSQVUQLMPRAH-MNOVXSKESA-N 266.345 0.335 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)C1 62118261 XJNFRXJQJMZLDS-GHMZBOCLSA-N 294.351 0.711 0 40 CCAB CC(C)c1nc(CN(C)[C@@H]2CCN(CC(N)=O)C2)no1 76047422 NKTHALQFGWGSRT-SNVBAGLBSA-N 281.360 0.184 0 40 CCAB C[C@](O)(CNC(=O)c1ccc2c(c1)COC2)C(=O)O 90275877 SCMZJIUXJMXPEW-ZDUSSCGKSA-N 265.265 0.282 0 40 CCAB CN(C[C@@H]1COCCO1)c1ncnc2c1cnn2C 664337768 CFAFDHHGTOZRDE-SECBINFHSA-N 263.301 0.215 0 40 CCAB C[C@H]1CC[C@@H](C)N1[C@@H](C)C(=O)N[C@@H]1CCC(=O)NC1=O 89755487 WNTRTDIYUQFADW-ZRUFSTJUSA-N 281.356 0.169 0 40 CCAB O=CN[C@H](N1CCOCC1)C(Cl)(Cl)Cl 20254976 IWWKIOTVAJOMJT-ZCFIWIBFSA-N 261.536 0.761 0 40 CCAB in-vitro CC1=C[C@H](O)CN2C(=O)O[C@H](/C=C/C=C/[C@@H](C)O)[C@H]12 1772591022 BESRALYTNWDJSD-LSMDKUTMSA-N 265.309 0.990 0 40 CCAB Cc1ccc(N2C(=O)C[C@@H](N3CCOCC3)C2=O)cc1 17986949 ISURNSYNHDDEGK-CYBMUJFWSA-N 274.320 0.959 0 40 CCAB Cc1cn2nc(C(=O)NC[C@H]3CCCO3)ccc2n1 1888856635 NHIDFBWHPYCTLD-SNVBAGLBSA-N 260.297 0.947 0 40 CCAB NC(=O)CN1CCC[C@@H](COc2ncccn2)C1 1775995285 MBSQVSVOCHQBBH-SNVBAGLBSA-N 250.302 0.053 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)c3ccoc3)CC2)N1 22281649 IRZLQYSRPRUSMA-UHFFFAOYSA-N 263.253 0.094 0 40 CCAB CO[C@H]1CN(C(=O)CCCn2ccnc2)C[C@@]12CCOC2 2037873292 XLEAHIOLMWBOIG-DZGCQCFKSA-N 293.367 0.927 0 40 CCAB NC(=O)C(=O)NC[C@@](O)(c1ccsc1)c1cccs1 253394124 AITAJPOSPFDTFZ-GFCCVEGCSA-N 296.373 0.647 0 40 CCAB Cc1nnc(SCC(=O)N2CCCCCC2)n(N)c1=O 4337886 WVORHUMKVAOOPD-UHFFFAOYSA-N 297.384 0.155 0 40 CCAB CCS(=O)(=O)NCc1nnnn1-c1cccc(F)c1 10594554 XTTBUZQKEHPMLA-UHFFFAOYSA-N 285.304 0.241 0 40 CCAB C[C@H]1C[C@H](C)CN(CCNc2ccc3nnnn3n2)C1 40539351 XRBAXIGJHDZGRK-QWRGUYRKSA-N 275.360 0.909 0 40 CCAB CCOC(=O)c1c[nH]n(-c2nc(C)cc(C)n2)c1=O 102694223 RCQOELSZNHEMDX-UHFFFAOYSA-N 262.269 0.749 0 40 CCAB O=C(O)CCNC(=O)c1ccc2c(c1)OCC(=O)N2 37433908 ISXYDTWPXGCQOL-UHFFFAOYSA-N 264.237 0.222 0 40 CCAB COCCCNC(=O)CN(C)C(=O)C[C@@H]1C=CCC1 54538467 FCRMJKMRIYXYLD-GFCCVEGCSA-N 268.357 0.954 0 40 CCAB O=C(O)CCNCc1ccccc1OCC(=O)O 62716866 QYATZMLJWKCKTO-UHFFFAOYSA-N 253.254 0.714 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)/N=c1/sccn1C 104999789 NHMDSZWKNHDQOL-OUVQVPGASA-N 279.321 0.925 0 40 CCAB CCCCN1C(=O)C(=O)N(CC(=O)c2cccn2C)C1=O 23869703 FQFXTNUFEHDSJO-UHFFFAOYSA-N 291.307 0.799 0 40 CCAB COC(=O)CN1C(=O)N/C(=C\c2ccc(O)cc2)C1=O 101854227 YDHMKJHUQKZLTM-POHAHGRESA-N 276.248 0.458 0 40 CCAB CCn1cc(NC(=O)NC[C@@H](C)N2CCOCC2)cn1 43645010 ZJSCILBIHYEIKS-LLVKDONJSA-N 281.360 0.745 0 40 CCAB Cc1ccsc1C(=O)N1CCO[C@@H](C(=O)O)C1 43700575 YUDLDDJNUSLIOP-MRVPVSSYSA-N 255.295 0.982 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)N[C@@H](C)Cn1cccn1 44955081 JWGYOMDLSFKROP-STQMWFEESA-N 295.387 0.292 0 40 CCAB COCCN(CC(=O)O)C(=O)[C@H]1COc2ccccc2C1 49606545 WIXXXIBWHWWHLP-GFCCVEGCSA-N 293.319 0.797 0 40 CCAB CCN1CC[C@@H](CNC(=O)N[C@@H](C)c2nncn2C)C1 65415723 CBHSSNQDAAMVBS-QWRGUYRKSA-N 280.376 0.517 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(C)c(C)c1 8225348 KLYWWWKFUFAWHJ-UHFFFAOYSA-N 270.354 0.670 0 40 CCAB Cn1cnnc1SCn1nnc2ccccc2c1=O 5523769 KJKGSXWQXNJLKE-UHFFFAOYSA-N 274.309 0.670 0 40 CCAB COc1ccc([C@H]2[C@@H](O)[C@@H](O)[C@@H](C)N2C)cc1OC 5722348 WCNPJVPXLWJQIR-DGJRKYIQSA-N 267.325 0.801 0 40 CCAB biogenic OCCN1CCC(CNCCOCC(F)(F)F)CC1 69621018 VQRXVRRYTNWTSZ-UHFFFAOYSA-N 284.322 0.859 0 40 CCAB FC(F)(F)COCCN[C@H]1CCc2ncnn2C1 69621040 ZDXUGKBBRTUQQX-QMMMGPOBSA-N 264.251 0.761 0 40 CCAB Cc1cnn(CCNCc2ccc(OCC(N)=O)cc2)c1 69896891 GQVSRUSDLMEHIH-UHFFFAOYSA-N 288.351 0.845 0 40 CCAB CC1CCN(C[C@@H](O)CN2CCc3cncnc3C2)CC1 72253895 JINSZXQLTLPAMS-OAHLLOKOSA-N 290.411 0.928 0 40 CCAB COc1ccc(C)cc1NCC(=O)N1CCNC1=O 9379289 XNPOARVOXYDNIK-UHFFFAOYSA-N 263.297 0.967 0 40 CCAB CCn1nc(C)c(S(=O)(=O)N2CCN(C)CC2)c1C 72239111 HRXYLRWFGBPQFX-UHFFFAOYSA-N 286.401 0.456 0 40 CCAB O=CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 19897671 MKPOBWINRGOCDG-UHFFFAOYSA-N 272.308 0.197 0 40 CCAB CC[C@@H](C)[C@@H](NS(=O)(=O)c1cccs1)C(N)=O 71792763 ONLZRCBQKAXANO-VXNVDRBHSA-N 276.383 0.926 0 40 CCAB C[C@H](Cn1cccn1)Nc1ncnc2c1cnn2CCO 97200178 KDCZRVWNCAHWPB-SNVBAGLBSA-N 287.327 0.516 0 40 CCAB CC[C@@H]1CN(C(=O)C2=COCC2)C[C@H]1N1CCOCC1 84735677 RVHBBAVQUDBSHL-TZMCWYRMSA-N 280.368 0.860 0 40 CCAB C[C@@H](NC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)O 405249 UDRVTWQZLDGECH-MRVPVSSYSA-N 291.259 0.761 0 40 CCAB biogenic CCOC(=O)N1N=C(N)[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 35269886 QPGYUAXVMWLYLW-DTWKUNHWSA-N 298.343 0.966 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CN 218555707 LVATTWMCPHVLCD-WOPDTQHZSA-N 288.800 0.897 0 40 CCAB O=C1COc2ccccc2N1[C@@H]1CCS(=O)(=O)C1 217342577 AJUVEXBWSKPOII-SECBINFHSA-N 267.306 0.599 0 40 CCAB CN(C)[C@@H]1CO[C@H](CNC(=O)c2ccccc2)[C@H]1O 77264271 TUUQMOMKXFMWMB-UPJWGTAASA-N 264.325 0.106 0 40 CCAB biogenic,in-vitro NCCc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 44594290 WRXAOSLOQXXHQO-UHFFFAOYSA-N 284.381 0.333 0 40 CCAB COCCNC(=O)Cn1ccc(=O)c2ccccc21 225717250 PLEMHENEYDBPRA-UHFFFAOYSA-N 260.293 0.764 0 40 CCAB NC(=O)CC1CCN(Cc2nnnn2C2CC2)CC1 48025280 BDRLMJUFGCJULZ-UHFFFAOYSA-N 264.333 0.095 0 40 CCAB OCCN1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@H]21 96250108 IFKVWHPOBKNRLY-YNEHKIRRSA-N 279.340 0.327 0 40 CCAB COCC(=O)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1 96047757 LSUXQVUWSFIVTA-SMDDNHRTSA-N 292.339 0.295 0 40 CCAB O[C@@]1(Cn2cncn2)CNCCN(Cc2ccccc2)C1 257226895 FMQKCWVRIRWHOY-HNNXBMFYSA-N 287.367 0.115 0 40 CCAB Cc1cnn(CC(=O)N2CCOC[C@@H]2c2nc(C)c[nH]2)c1 257314034 UVCADBVKJRTOPC-GFCCVEGCSA-N 289.339 0.823 0 40 CCAB CCCN(CC(C)(C)O)c1ccc2nnnn2n1 84755151 WIFQXQXZNONZQN-UHFFFAOYSA-N 250.306 0.507 0 40 CCAB Cc1cc2ncc(C(=O)N(C)CC(=O)O)c(C)n2n1 37438326 OXHXGCAGKCCZRW-UHFFFAOYSA-N 262.269 0.503 0 40 CCAB in-vitro Cc1cccc(S(=O)(=O)N2CC(Cn3cncn3)C2)c1 952987262 VGHHTOCQORUYJJ-UHFFFAOYSA-N 292.364 0.907 0 40 CCAB CCOCC(=O)NCc1nc(-c2cc(C)on2)no1 244969171 HCHVMQXLQYDRHS-UHFFFAOYSA-N 266.257 0.686 0 40 CCAB COCCNC(=O)N1CCC[C@@H](Oc2ccc(C)nn2)C1 225465930 CWJJLSPYZLEXBZ-GFCCVEGCSA-N 294.355 0.984 0 40 CCAB CC[C@H](C(=O)O)N1CCN(c2ncccn2)CC1 35055805 BISKSGBLAWGUMD-SNVBAGLBSA-N 250.302 0.462 0 40 CCAB CC(C)(C)n1cc(CNCCNS(C)(=O)=O)cn1 37241740 VQPATLXOJWPMLN-UHFFFAOYSA-N 274.390 0.277 0 40 CCAB O=C1CC[C@H](NC(=O)CCc2ccccc2)C(=O)N1 89755621 NPBSJFHEKQLWIC-NSHDSACASA-N 260.293 0.541 0 40 CCAB CCN1C[C@]2(CCCCN2C(=O)[C@@H]2[C@H]3COC[C@H]32)CC1=O 1565550424 CTTJWTMSFWSGHI-DMEJVMROSA-N 292.379 0.882 0 40 CCAB CC1CC(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)C1 1565545327 FOCKBNYAMSOOJY-POSLAHMBSA-N 286.397 0.525 0 40 CCAB CN1CC2(CCN(C(=O)C3(F)CC3)CC2)CC1=O 1565547673 VYYYWELSWACYDH-UHFFFAOYSA-N 254.305 0.959 0 40 CCAB COC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3 958842 BCHOQEWTUBEHHB-UHFFFAOYSA-N 279.321 0.905 0 40 CCAB CC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OC)[C@H]3C1=O 4061955 KFBGPCSVPAMFAN-XXUISHGZSA-N 265.309 0.740 0 40 CCAB biogenic Cn1nc2c(cc1=O)C[C@@H](NC(=O)Cc1ccccc1)CC2 238822745 DARGSAYBUDFGGV-AWEZNQCLSA-N 297.358 0.997 0 40 CCAB CNC[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 40597518 DOPQURSWCPHJIR-JTQLQIEISA-N 272.374 0.040 0 40 CCAB CC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2ccco2)C1 20546559 POUCHIIRAPLPSP-UHFFFAOYSA-N 290.323 0.771 0 40 CCAB Cc1c(S(=O)(=O)NCc2ccco2)cnn1C 2803883 XUSVVODFLVNJRZ-UHFFFAOYSA-N 255.299 0.800 0 40 CCAB O=C(O)CCNS(=O)(=O)c1ccc(C(=O)O)cc1 11691584 LZVAZFVCLMSSJB-UHFFFAOYSA-N 273.266 0.138 0 40 CCAB COC(=O)C1(C(=O)OC)Cc2cc(OC)ccc2C(=O)O1 3847785 PUGPVKSFJRZFKB-UHFFFAOYSA-N 294.259 0.493 0 40 CCAB CC(=O)Oc1ccc(/C=c2/sc3ncnn3c2=O)cc1 208307 UYQQUCAHDOTULG-IZZDOVSWSA-N 287.300 0.624 0 40 CCAB COC(=O)[C@@H]1[C@@H]2C(=O)N(C(C)C)C[C@]23C=C[C@H]1O3 4124747 JRWQJZGOGNTXGY-BSTOTGJRSA-N 251.282 0.350 0 40 CCAB Cc1cc(N2CCS(=O)(=O)CC2)nc(N2CCCC2)n1 32603451 ANYGTXAYTLGAQO-UHFFFAOYSA-N 296.396 0.620 0 40 CCAB Cc1ccc(C(=O)OCC(=O)N2CCN(C)CC2)cc1 8372204 ADZSYADTRNFIMK-UHFFFAOYSA-N 276.336 0.926 0 40 CCAB CCOC(=O)c1c(O)c2cccnc2n(CCOC)c1=O 100227092 UPIOHCLYCSXZGP-UHFFFAOYSA-N 292.291 0.925 0 40 CCAB CN1CCN(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)CC1 2772189 WSBAIEJUFXFGTR-WDEREUQCSA-N 269.345 0.156 0 40 CCAB COc1c(F)cc(CC(=O)O)cc1S(N)(=O)=O 21960705 YKFIHBKALRAACF-UHFFFAOYSA-N 263.246 0.109 0 40 CCAB CCn1cc(Cl)c(C(=O)NCCN2CCOCC2)n1 28228029 VWIPFJMKOMFDPY-UHFFFAOYSA-N 286.763 0.618 0 40 CCAB CC[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCCC1 42498808 TUBSORAUYPJTNH-NSHDSACASA-N 280.372 0.585 0 40 CCAB c1cc2c(cc1CNCCN1CCOCC1)OCCO2 23264822 GWDNGHGSZHUCSG-UHFFFAOYSA-N 278.352 0.880 0 40 CCAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1 100171192 PKBOQYMJBKCFPT-RSUWNVLCSA-N 285.299 0.800 0 40 CCAB O=S(=O)(CCN1CCC[C@@H](O)C1)Oc1ccccc1 24094091 UJZFNMMBMUZVEM-GFCCVEGCSA-N 285.365 0.852 0 40 CCAB C[C@H](O)CNC(=O)N[C@H]1CCCN(c2ncccn2)C1 43002273 HVQOXQKGSKWNIL-QWRGUYRKSA-N 279.344 0.125 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)CCc1cnn(C)c1 106688579 MNVNMDWWJIHDEP-NSHDSACASA-N 264.329 0.090 0 40 CCAB O=C1OCC[C@@H]1NC[C@@H]1CCCN1c1cccnn1 106867819 ITVXMQHTEMZERK-QWRGUYRKSA-N 262.313 0.351 0 40 CCAB O=C(NCc1ccncc1)NC[C@@H]1CN2CCC[C@H]2CO1 106905448 HWNAHFUFOCURPG-UONOGXRCSA-N 290.367 0.744 0 40 CCAB CNC(=O)COC(=O)c1ccc(Br)o1 3297747 UCQROTKFIQRZLM-UHFFFAOYSA-N 262.059 0.945 0 40 CCAB COCCn1c(N)c(Sc2ccccc2)c(=O)[nH]c1=O 3262840 JVGPVUBHXFEKOG-UHFFFAOYSA-N 293.348 0.916 0 40 CCAB CS(=O)(=O)CCN1CCC(c2cc[nH]n2)CC1 58224757 PCLVREUQBBCCCU-UHFFFAOYSA-N 257.359 0.634 0 40 CCAB Cn1ccc(N[C@@H](C(=O)NC(N)=O)c2ccccc2)n1 10754175 JBJJRZOKFMYCBK-LLVKDONJSA-N 273.296 0.768 0 40 CCAB NCCNC(=O)[C@H]1CCCN(Cc2cccc(O)c2)C1 63178352 LIPZLMQEQAJBTD-ZDUSSCGKSA-N 277.368 0.679 0 40 CCAB CNC(=O)NC(=O)CSc1nnc2nc(C)cc(C)n12 5213407 JMCWHFGEEJNQNH-UHFFFAOYSA-N 294.340 0.289 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1n[nH]c2ccccc12 6370904 DUURIYOKHYCQJC-UHFFFAOYSA-N 289.291 0.579 0 40 CCAB NS(=O)(=O)NCc1ccccc1Cn1ccnc1 65453990 CDUVTGYYNWAYHV-UHFFFAOYSA-N 266.326 0.225 0 40 CCAB CN1CCN(NS(=O)(=O)c2ccc(F)cc2)CC1 5525550 SUPLHMPCBMLEPG-UHFFFAOYSA-N 273.333 0.266 0 40 CCAB CC(=O)c1ccc(NC(=O)CCn2cnnn2)cc1 4722165 FFGZACNVCXDEGO-UHFFFAOYSA-N 259.269 0.905 0 40 CCAB Cc1ccc(CC(=O)OCc2nc(N)nc(N)n2)cc1 7071483 AKYQRGCEDJGQEO-UHFFFAOYSA-N 273.296 0.630 0 40 CCAB Cc1cc(C(=O)Nc2ccon2)nc(N2CCOCC2)n1 71195524 RQKBUCHKWMGJHG-UHFFFAOYSA-N 289.295 0.862 0 40 CCAB CN1CC[C@@H](C(=O)N2CCCN(c3cccnn3)CC2)C1 75603323 KKYPBIMOPSQNGW-CYBMUJFWSA-N 289.383 0.467 0 40 CCAB Cc1cnc(CN2CCc3nn(C)c(=O)cc3C2)cn1 76064760 ZETKGDWULQAQND-UHFFFAOYSA-N 271.324 0.437 0 40 CCAB C[C@H](O)CN1CCN(C(=O)[C@@H](C)Cn2cccn2)CC1 71871268 NZUPHHSIVPRXKZ-STQMWFEESA-N 280.372 0.044 0 40 CCAB CC[C@H](NC(=O)N1CCN(CC(N)=O)CC1)C(C)C 71824452 JTFZXVIGYHPVFY-NSHDSACASA-N 270.377 0.234 0 40 CCAB O=C(CNc1ccccc1CN1CCNC1=O)NC1CC1 97114012 MLDFIJOZHCDKKY-UHFFFAOYSA-N 288.351 0.902 0 40 CCAB CCc1ncnc(N(C)C[C@H](C)c2nnn[nH]2)c1F 97377600 DZQPNZBKEJUFMD-ZETCQYMHSA-N 265.296 0.931 0 40 CCAB CCSc1ncc(CNCCCNCCO)cn1 62718359 ADMFNZUHHJLJHI-UHFFFAOYSA-N 270.402 0.650 0 40 CCAB CCc1nccn1CC(=O)N[C@@H]1CCSC1=O 95990956 KDEPWIZHMQOWHD-MRVPVSSYSA-N 253.327 0.594 0 40 CCAB C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)N1CCNC(=O)C1 33225013 WADFXMNRZFGPPE-LLVKDONJSA-N 288.347 0.901 0 40 CCAB O=S1(=O)Cc2ccc3c(c2C1)CS(=O)(=O)C3 71256550 NWHOJMSFZJENKN-UHFFFAOYSA-N 258.320 0.543 0 40 CCAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCC(O)CC1 33040082 KCAAVCZGRXTUGW-ZDUSSCGKSA-N 291.351 0.640 0 40 CCAB COCC(=O)N1CCC[C@]1(C)c1nc(C)cc(=O)[nH]1 72388362 KRRNRJFLPMSWGN-CYBMUJFWSA-N 265.313 0.562 0 40 CCAB NC(=O)Cc1ccc(-c2nn3cnnc3s2)cc1 41126884 FIKFLOXHJMANCO-UHFFFAOYSA-N 259.294 0.881 0 40 CCAB CC(=O)N1CCC2(CC1)COCCN2CCN(C)C 96226188 REYLQEGSWCITNC-UHFFFAOYSA-N 269.389 0.261 0 40 CCAB O=C(c1cnccn1)N1C[C@@H]2CN([C@@H]3CCOC3)C[C@@H]2C1 96182347 XMBBHGNQOULBAS-FRRDWIJNSA-N 288.351 0.269 0 40 CCAB CCN1CCNC(=O)C12CCN(Cc1cnn(C)c1)CC2 96230416 CLSIQQFRMHMROY-UHFFFAOYSA-N 291.399 0.206 0 40 CCAB CS(=O)(=O)N1Cc2nccn2C[C@@H](COCC2CC2)C1 96187931 ZJVQJTNDLVEHGY-GFCCVEGCSA-N 299.396 0.701 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)CN 242437544 CFJNUHLWRHXHON-HBNTYKKESA-N 274.773 0.507 0 40 CCAB Cc1ccc(N2C(=O)[C@@H]3CN4CCCN4[C@H]3C2=O)cc1 245377158 HQEMJOVVALKYFM-CHWSQXEVSA-N 271.320 0.789 0 40 CCAB COc1cccc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1 257299797 RRPYFYMHCLLTLB-CHWSQXEVSA-N 264.325 0.442 0 40 CCAB COc1ccccc1C(=O)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468646 PVJLLNZYCYYVSV-JBLDHEPKSA-N 265.309 0.557 0 40 CCAB O=C1OCC[C@@H]2CCN(S(=O)(=O)CCCF)[C@@H]12 89819350 DOJXTDAKAOMJDF-DTWKUNHWSA-N 265.306 0.313 0 40 CCAB COc1ccccc1S(=O)(=O)N1CCC(N)CC1 36753794 OTCZQDPTAXZKIQ-UHFFFAOYSA-N 270.354 0.807 0 40 CCAB COc1ccc(CC(=O)N2CC3(CC(=O)N(C)O3)C2)cc1 1549161199 FIVUKXQBWDGSRR-UHFFFAOYSA-N 290.319 0.612 0 40 CCAB C[C@@H](C(=O)OC(C)(C)C)N1C[C@@H](C(=O)O)CC1=O 1772714680 HOBBYYJXGLOEGT-YUMQZZPRSA-N 257.286 0.650 0 40 CCAB CCCN(CC(N)=O)S(=O)(=O)c1ccc(C)cc1 12752656 DYFRYYHDEOIUBH-UHFFFAOYSA-N 270.354 0.881 0 40 CCAB CCOC(=O)c1cnc(NCCN2CCOCC2)nc1C 14607449 JWHJVVBSKOHBQI-UHFFFAOYSA-N 294.355 0.706 0 40 CCAB CN(CCN1CCCCC1)C(=O)c1nc2ncccn2n1 19657184 FFQNAWDFNVXYLP-UHFFFAOYSA-N 288.355 0.682 0 40 CCAB COC[C@H](O)CN(C)[C@H]1CCN(c2ccccc2)C1=O 127943647 IDTKNVSBZAIXEW-KGLIPLIRSA-N 278.352 0.731 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccsc1)NC(=O)N2 38671246 ZXUWVFJFILUNNL-ZETCQYMHSA-N 278.293 0.360 0 40 CCAB C[C@H](O)CN1CC2=C(C1=O)[C@H](c1cccs1)NC(=O)N2 12346774 JRLMBRZDABRMCA-CPCISQLKSA-N 293.348 0.579 0 40 CCAB O=C(OCc1ccccc1)N1CCNC[C@H]1CO 39952227 DUSWOUMCIHZHBH-LBPRGKRZSA-N 250.298 0.589 0 40 CCAB O=C(NCCc1ccccn1)[C@@H]1CC(=O)N(CC2CC2)C1 40073993 XVVDLPSQVRGKBW-CYBMUJFWSA-N 287.363 0.999 0 40 CCAB COC(=O)c1n[nH]c2cc(-c3ccccc3)nn2c1=O 100253664 CHBZXLGMSNVHGB-UHFFFAOYSA-N 270.248 0.871 0 40 CCAB C[C@H]1CN(C(=O)Cn2nc3ccccn3c2=O)C[C@H](C)O1 40493816 LPQHDLFNURNSHO-QWRGUYRKSA-N 290.323 0.132 0 40 CCAB C[C@H]1CN(C(=O)CCS(C)(=O)=O)CC(C)(C)O1 68542045 XUJJKQCPMNHHMP-VIFPVBQESA-N 263.359 0.447 0 40 CCAB CN1N=C(C(=O)N(C)c2nccs2)CCC1=O 40512992 DBWWYTWVTQNWMY-UHFFFAOYSA-N 252.299 0.714 0 40 CCAB CCN1CCN(C(=O)c2cnn(C)c2-n2cccc2)CC1 40512837 AXCVMWBRSSCLGH-UHFFFAOYSA-N 287.367 0.989 0 40 CCAB Cc1nnc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)s1 3906533 NQNCLYCHYSUUSL-KVPKETBZSA-N 281.293 0.439 0 40 CCAB NC(=O)C[C@H](N)C(=O)Nc1ccc2ccccc2c1 4899577 LMENXDIQSZMBBL-LBPRGKRZSA-N 257.293 0.981 0 40 CCAB in-vitro CNC(=O)NC(=O)CN1CCO[C@@H](c2ccc(F)cc2)C1 29538247 YDLVLBLXSBMJHA-GFCCVEGCSA-N 295.314 0.655 0 40 CCAB Cn1c(=O)/c(=C\c2cccc(Cl)c2)s/c1=C/[N+](=O)[O-] 29763597 KYAJTPUFQPKVSK-JMQWPVDRSA-N 296.735 0.944 0 40 CCAB CSc1nc(NC(C)C)nc(N(C)C(N)=O)n1 341208 HISCMPBRYSGNJV-UHFFFAOYSA-N 256.335 0.929 0 40 CCAB C[C@H](O)CNc1c(NCc2ccccn2)c(=O)c1=O 102341170 GEQZRRIHYMZDGG-QMMMGPOBSA-N 261.281 0.082 0 40 CCAB CN(C)C(=O)N1CCN(Cc2nc(C3CC3)no2)CC1 29926333 NOZFPBSXWFSDAM-UHFFFAOYSA-N 279.344 0.746 0 40 CCAB C[C@H]1NC(=S)N(CC(=O)NCc2ccco2)C1=O 9476915 KZBWDPNHHLGXCB-SSDOTTSWSA-N 267.310 0.001 0 40 CCAB CN(CC(=O)NC1CC1)S(=O)(=O)N1CCCCCC1 22412637 NPQGXSCQBWFPRD-UHFFFAOYSA-N 289.401 0.318 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)O)C1 2731977 DQMYSNIYBRSFDO-VIFPVBQESA-N 287.341 0.214 0 40 CCAB Cc1nc2ccc(C(=O)NS(C)(=O)=O)cc2nc1C 42279698 LCQKGHACGMHJPL-UHFFFAOYSA-N 279.321 0.936 0 40 CCAB C/C(NCCN1CCCCC1)=C1/C(=O)N=C(O)N=C1O 1272529 USFUHSDMDAGQPU-UHFFFAOYSA-N 280.328 0.747 0 40 CCAB COc1ccccc1C(=O)N1CCO[C@@H](C(=O)O)C1 43700313 KHCRXSKZDKWPBR-LLVKDONJSA-N 265.265 0.621 0 40 CCAB CC(C)[C@@H](C)NC(=O)C1CCN([C@H](C)C(N)=O)CC1 58299149 RFFMKYHIWHETNA-GHMZBOCLSA-N 269.389 0.733 0 40 CCAB COc1ccc(S(=O)(=O)N2CCCNCC2)cc1F 36177347 BFIAYDYTTFPCHZ-UHFFFAOYSA-N 288.344 0.818 0 40 CCAB Cc1noc([C@@H]2CCCN(C(=O)Cn3cncn3)C2)n1 48941679 ZHTRSSDQUNZFLI-SNVBAGLBSA-N 276.300 0.376 0 40 CCAB O=C(C[C@H]1CCS(=O)(=O)C1)Nc1nncs1 4392558 ISIDSZGYIZBBIZ-ZCFIWIBFSA-N 261.328 0.301 0 40 CCAB CN(C(=O)CC[C@H]1NC(=O)NC1=O)c1ccc(F)cc1 65495125 QSAYTVZYKPQLHF-SNVBAGLBSA-N 279.271 0.777 0 40 CCAB CCCNC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 65566461 CJMZVQDMEVZMGV-SNVBAGLBSA-N 277.390 0.510 0 40 CCAB O[C@H](CN1CCC[C@@H]1Cn1cncn1)Cn1cccn1 69874681 PDENYHMBCKVVTO-CHWSQXEVSA-N 276.344 0.000 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCN1CCOCC1 170367662 PNYYCUMPWNVFKM-STQMWFEESA-N 297.399 0.130 0 40 CCAB O=C1CSCN1CC(=O)N1CCC[C@@H]1Cn1cccn1 71866255 NOMZZHLJEGMYOT-LLVKDONJSA-N 294.380 0.407 0 40 CCAB CN1CCC[C@@H](C(=O)N2CCS(=O)(=O)C(C)(C)C2)C1 89919576 RZOYFWFOLHZHIL-LLVKDONJSA-N 288.413 0.364 0 40 CCAB O=c1[nH]c(N2CCN(CC(F)F)CC2)nc2[nH]ncc12 97097176 KOLFQLRQVQAHLC-UHFFFAOYSA-N 284.270 0.033 0 40 CCAB Cn1cc(CNCc2ccnc(N3CCOCC3)c2)cn1 97197973 CNRNTYMNAFMICR-UHFFFAOYSA-N 287.367 0.942 0 40 CCAB CC(=O)NC[C@H]1CN(c2ncccc2F)CCO1 84487062 BQVULFKJDFRLOV-JTQLQIEISA-N 253.277 0.562 0 40 CCAB C[C@@H]1Sc2ccc(C(=O)NCC(=O)O)cc2NC1=O 98138249 VPGXSIKWQBFWFS-LURJTMIESA-N 280.305 0.934 0 40 CCAB CSC[C@H](CCO)NC(=O)c1cc(C)nn1C 95976882 HOUFJCWZJJTTJP-VIFPVBQESA-N 257.359 0.572 0 40 CCAB Cc1ccc(CNC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 32862450 LZCHXUSSCIGDHS-GFCCVEGCSA-N 282.365 0.981 0 40 CCAB COCCNc1cc([C@H]2CN(C)CCO2)nc(C)n1 72386655 QVKDZJKCUHDRTG-GFCCVEGCSA-N 266.345 0.846 0 40 CCAB Cc1nccc(N2CCC3(CC2)NC(=O)N(C)C3=O)n1 72369055 AEMZAFCGNLNLPM-UHFFFAOYSA-N 275.312 0.306 0 40 CCAB NNc1c(Cl)cncc1S(=O)(=O)N1CCOCC1 72210777 SELGTSJOGVACBD-UHFFFAOYSA-N 292.748 0.042 0 40 CCAB CCn1cc(CN(C)C[C@]2(O)CCCN(C)C2)cn1 41123517 FAPOWPQBTVBJFP-AWEZNQCLSA-N 266.389 0.792 0 40 CCAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(C)C2)CC1 82313986 BNKVJVFYTKJSPO-LBPRGKRZSA-N 283.372 0.629 0 40 CCAB CN1CC2(C1)CN(Cc1ccccc1)C[C@H]1C[C@@H](O)CN12 514288868 GFRRBKLSYVECPJ-HZPDHXFCSA-N 287.407 0.622 0 40 CCAB biogenic,in-vitro NC(=O)[C@@H]1C[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 49543507 HMDJUTVJZJYCLY-ZSGNIPIJSA-N 271.320 0.804 0 40 CCAB biogenic CN(C)C(=O)c1nn(C)c2c1CN(CC1CCOCC1)C2 96187538 NNPWTDHLDHRJFP-UHFFFAOYSA-N 292.383 0.864 0 40 CCAB Cc1ccccc1C(=O)NC[C@@H](O)Cn1ccccc1=O 96124340 AZTRPNYQJZTSCQ-CYBMUJFWSA-N 286.331 0.948 0 40 CCAB CO[C@H]1CO[C@@]2(CCN(C(=O)c3ncccn3)C2)C1 96107690 ZJILTEGUQRKSPU-MFKMUULPSA-N 263.297 0.497 0 40 CCAB CNC(=O)[C@@H]1COC[C@H]2CN(Cc3ccncc3)C[C@@H]12 96064469 JSLNRKRQOZUQQS-MGPQQGTHSA-N 275.352 0.522 0 40 CCAB CNC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCCC2)C1 96253216 CLMIFLIWZGYLKI-OUAUKWLOSA-N 267.329 0.038 0 40 CCAB Cn1cc(CN2CCO[C@H]3[C@@H]2CC[C@@H]3CO)cn1 96082412 FYSBOQUOJXQKJR-FRRDWIJNSA-N 251.330 0.392 0 40 CCAB c1cnc(N2C[C@@H]3CN(C[C@@H]4CCOC4)C[C@@H]3C2)nc1 96182423 GTKFLFDMTLTOMO-MELADBBJSA-N 274.368 0.881 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2 247965908 GKKJEMIALNLLPV-HBNTYKKESA-N 280.303 0.298 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)CN2CCCCC2)[C@H]1O 257278616 OCYBUPUFUSEJAG-UMVBOHGHSA-N 284.400 0.859 0 40 CCAB COCCC(=O)N1CCO[C@H](c2nc(C)c[nH]2)C1 257238988 HNKSJAIETADFHO-JTQLQIEISA-N 253.302 0.655 0 40 CCAB O=C(O)[C@@H]1CSCN1S(=O)(=O)c1ccccc1 40393726 GZZDXVGZCOOQPP-VIFPVBQESA-N 273.335 0.835 0 40 CCAB Cc1c(-n2nnnc2S)c(=O)n(-c2ccccc2)n1C 12504947 BAQBOTGOCYGUSO-UHFFFAOYSA-N 288.336 0.749 0 40 CCAB NS(=O)(=O)c1ccc(NC2CC2)c(C(=O)O)c1 13277043 KPVWVXISFIMMAB-UHFFFAOYSA-N 256.283 0.607 0 40 CCAB Cc1cc(C)cc(OCC(=O)N2CCNC(=O)C2)c1 23419639 RHCAFYAPTBXIMN-UHFFFAOYSA-N 262.309 0.641 0 40 CCAB Cc1cc(C)nc(N2CCOC[C@@]3(CC(=O)N(C)C3)C2)n1 1614948751 SDGSAHDTEBLUHK-OAHLLOKOSA-N 290.367 0.779 0 40 CCAB O=P(O)(O)C[C@H](CN1CCCCC1)P(=O)(O)O 4535793 BDFDPJWKVVJPPF-QMMMGPOBSA-N 287.189 0.196 0 40 CCAB Cc1ccsc1[C@@H](O)CNC(=O)N1CCNC1=O 206699203 WRQNCVIMQNDYQJ-QMMMGPOBSA-N 269.326 0.825 0 40 CCAB NC(=O)C(=O)NCC[C@@H](O)c1cccc(Cl)c1 225612991 RLQRSKKPSMUWSJ-SECBINFHSA-N 256.689 0.365 0 40 CCAB O=C(NCCOCCO)c1ccnc(OCC2CC2)c1 244909683 ARBHVSDNOXLEKB-UHFFFAOYSA-N 280.324 0.609 0 40 CCAB Cn1cccc1CNCCSc1nnnn1C 2440572 NXCIJHCJKOKEDT-UHFFFAOYSA-N 252.347 0.431 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)/C=C/c2cccc(F)c2)CCO1 50858314 BRWASOLMLILRGL-ITKZLYELSA-N 278.283 0.552 0 40 CCAB NC(=O)[C@H]1CN(c2nc3ccccc3s2)CCO1 50956238 VOSXEUVKFWJYGT-SECBINFHSA-N 263.322 0.987 0 40 CCAB CN(C)C(=O)CSc1nnc(-c2cnccn2)n1C 1325549 DDNPSTFFIOELDQ-UHFFFAOYSA-N 278.341 0.452 0 40 CCAB COc1ccc(N2C[C@@H](NS(C)(=O)=O)CC2=O)cc1 4497736 QHRQTIUMUYLCJD-VIFPVBQESA-N 284.337 0.350 0 40 CCAB CC(=O)NC[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1 32560994 FLBKLDZDRRUKCM-JTQLQIEISA-N 274.328 0.705 0 40 CCAB CC(C)OC[C@H](O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102653997 VPWXEIHDVHEICH-UTUOFQBUSA-N 267.325 0.724 0 40 CCAB CCOC(=O)CN(CCOC)C(=O)c1ccoc1 60724424 AGABOBUEZUZXBB-UHFFFAOYSA-N 255.270 0.931 0 40 CCAB O=C(O)CC[C@@H](NC(=O)c1n[nH]c2ccccc12)C(=O)O 37395624 UGXOBLDZJCZHAI-SECBINFHSA-N 291.263 0.611 0 40 CCAB CCOCCOC(=O)c1ccc(-n2cncn2)nc1 3050986 SMZLRUIMHUOFKQ-UHFFFAOYSA-N 262.269 0.856 0 40 CCAB CCOc1ccc(NC(=O)CN2CCNCC2)cc1 23291868 WVWBILLNCLGCJG-UHFFFAOYSA-N 263.341 0.929 0 40 CCAB C[C@H](OCC(F)(F)F)C(=O)NCCN1CCOCC1 42814660 MNWPGMZLYXOTLH-VIFPVBQESA-N 284.278 0.402 0 40 CCAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC2)C(=O)O 34936966 QPIQQKBHYNRSRZ-MRVPVSSYSA-N 269.322 0.927 0 40 CCAB COCC(=O)N1CCN(c2ccccc2O)CC1 57382918 ISOCHTXZLBPKCL-UHFFFAOYSA-N 250.298 0.687 0 40 CCAB COC(=O)c1ccc(=O)n(CC(=O)N[C@H](C)C(C)C)c1 22322774 GGDCSHBIMYAIES-SNVBAGLBSA-N 280.324 0.796 0 40 CCAB COc1ccccc1CC(=O)NC[C@H]1CCS(=O)(=O)C1 44718818 PYKUYLLVZUZXOA-LLVKDONJSA-N 297.376 0.789 0 40 CCAB CC[C@@H]1CN(C(=O)C2(CN)CCOCC2)CCO1 44762793 PLGMFNVLGDRCHE-LLVKDONJSA-N 256.346 0.379 0 40 CCAB CCN(CC)C1=NC(=O)[C@H](CC(=O)NC2CC2)S1 27577420 KAUXFAWAXBLTGA-VIFPVBQESA-N 269.370 0.995 0 40 CCAB C[C@@H](CO)NC(=O)CCC(=O)c1ccc2c(c1)OCCO2 62159246 YHPZSILLEIIARG-JTQLQIEISA-N 293.319 0.918 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CC[C@@H](C(=O)O)C1 62119030 XBHICRGMEMPMLV-SNVBAGLBSA-N 265.313 0.513 0 40 CCAB Cc1noc(CCCC(=O)N[C@@H]2CCCCNC2=O)n1 44939705 JNTOLQBGPOMENJ-SNVBAGLBSA-N 280.328 0.486 0 40 CCAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)N1C(=O)CNC1=O 3325381 PWRVGUZPFASFGV-VHSXEESVSA-N 287.319 0.905 0 40 CCAB CNC(=O)C1CCN(C(=O)NCCc2cnn(C)c2)CC1 48261092 XCKHIWDGVYCGCU-UHFFFAOYSA-N 293.371 0.130 0 40 CCAB COC(=O)[C@H](C)CN(C)Cc1nnnn1C1CC1 48324337 WTPYWUMFTOBVCC-MRVPVSSYSA-N 253.306 0.249 0 40 CCAB COc1ccc(C(=O)N2CCN(C[C@H](C)O)CC2)cn1 70040972 YCEDSQPKWOHSDY-NSHDSACASA-N 279.340 0.229 0 40 CCAB O=C(Nc1nc2c(s1)CCCC2)[C@@H]1C[C@H](O)CN1 49559566 YLUYHNPUEMBZIG-CBAPKCEASA-N 267.354 0.683 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNC[C@H](O)CN1CCCC1 65474698 MKIIVKYRYHWOJN-ZDUSSCGKSA-N 295.431 0.341 0 40 CCAB C[C@H](NC(=O)NC[C@H]1CCCO1)c1nncn1C 65439958 KCNAWNXBMZSCNI-DTWKUNHWSA-N 253.306 0.354 0 40 CCAB Cc1csc(=O)n1CCSc1nnnn1C 14122510 BWFULCHTLUIROC-UHFFFAOYSA-N 257.344 0.534 0 40 CCAB CCN1CCO[C@@H](CNc2cc(C)nc3ncnn23)C1 69658703 WMZVYGCUDGNTER-NSHDSACASA-N 276.344 0.565 0 40 CCAB Cn1nccc1C(=O)OCN1C(=O)c2ccccc2C1=O 4735003 MSTGFNTZUZHSAX-UHFFFAOYSA-N 285.259 0.831 0 40 CCAB O=C(CN[C@H]1CCCN(c2cccnn2)C1)N1CCCC1 69947482 NSSVCCPVPLOJKL-ZDUSSCGKSA-N 289.383 0.657 0 40 CCAB O=C1CC[C@@H](N2C(=O)c3ccc(Cl)cc3C2=O)C(=O)N1 90651039 FQMXCKFRJZTKSB-SECBINFHSA-N 292.678 0.741 0 40 CCAB C[C@H](N)C(=O)N1CCN(C(=O)c2ccccc2)CC1 19677123 QVXDBNMXRORNCA-NSHDSACASA-N 261.325 0.318 0 40 CCAB Cc1nc2c(c(NCCCN3CCCC3=O)n1)CNC2 72150861 CFNJLXLFTRNAPK-UHFFFAOYSA-N 275.356 0.813 0 40 CCAB Cn1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)ccc1=O 9836381 AHQYCAKPXLHKMO-UHFFFAOYSA-N 297.278 0.008 0 40 CCAB CCS(=O)(=O)NCCN[C@@H](C)[C@@H]1CCCO1 97108733 VDTRFPUJQLGLGA-UWVGGRQHSA-N 250.364 0.083 0 40 CCAB Cc1nc2n(c1C)CCN(CCC(=O)N1CCOCC1)C2 97201715 VYVFGPVSYWWZDK-UHFFFAOYSA-N 292.383 0.564 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)[C@H](C)n2cncn2)no1 76043893 VCKNWMBHMKCCPB-WCBMZHEXSA-N 276.300 0.894 0 40 CCAB NC(=O)C(=O)Nc1ccccc1C(=O)NC1CCCC1 408707416 AKQJMNQUGNJPKI-UHFFFAOYSA-N 275.308 0.783 0 40 CCAB Cn1ncc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(N)=O 36610921 NNIHJACKCJSWAY-HTQZYQBOSA-N 292.295 0.125 0 40 CCAB NC(=O)NC(=O)CCCn1nnc(-c2ccccc2)n1 72271638 QCWOLJAPEGVKSX-UHFFFAOYSA-N 274.284 0.315 0 40 CCAB NC(=O)CSc1nccn(-c2ccccc2)c1=O 6915198 BXPRRDQZWHKOPB-UHFFFAOYSA-N 261.306 0.810 0 40 CCAB Cn1nc([C@H]2CCN(S(C)(=O)=O)C2)c2nccnc21 72380966 RRDUAPJYFNFXCZ-QMMMGPOBSA-N 281.341 0.112 0 40 CCAB CN(C)c1ccc(C(=O)O)cc1S(=O)(=O)N(C)C 217715224 KDPIRQZLQDQMQY-UHFFFAOYSA-N 272.326 0.701 0 40 CCAB Cn1nc(C(=O)O)c(I)c1C(=O)O 72339365 MUWLPASDLVIRHG-UHFFFAOYSA-N 296.020 0.421 0 40 CCAB COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C 49376497 KRWPOGQDZNCNLK-SFYZADRCSA-N 274.317 0.577 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)c1cnsn1)C2 97199249 JCORSZDMEGYFJB-QMMMGPOBSA-N 263.326 0.788 0 40 CCAB CCS(=O)(=O)C[C@@]1(C(C)(C)C)OC[C@@H](CO)O1 96531901 IXSFMRWOUUKAOH-MWLCHTKSSA-N 266.359 0.571 0 40 CCAB Cc1cc(C(=O)N2CCC3(CC2)CN(C)C(=O)CO3)no1 96201346 DBRXZMZTQKFNEF-UHFFFAOYSA-N 293.323 0.446 0 40 CCAB COC(=O)C1=Cc2sc(=O)[nH]c2S[C@@H]1C(=O)OC 96318862 LNDNWGLKDSSFRO-LURJTMIESA-N 287.318 0.640 0 40 CCAB C=CC(=O)N1CCc2onc(Cn3cccn3)c2C1 96259780 JSFXAHWYBYLSPF-UHFFFAOYSA-N 258.281 0.990 0 40 CCAB COCC(=O)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@H]2C1 96245082 PEZCDSQFMUTITI-STQMWFEESA-N 289.335 0.145 0 40 CCAB Cc1noc2ncnc(N3CC[C@H]4OCC(=O)N[C@@H]4C3)c12 253394681 AKMZWQXMPUDNOY-RKDXNWHRSA-N 289.295 0.020 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@@H]1c1ccnc(O)n1 257340957 ZIGGJIKCTFHMGX-GFCCVEGCSA-N 292.339 0.178 0 40 CCAB CN1C(=O)CCC[C@H]2CN(C(=O)CCC(=O)O)CC[C@H]21 257335569 YKTWQTQWDVRJQA-WDEREUQCSA-N 282.340 0.711 0 40 CCAB Cc1cc(N)cc([C@H]2CN(C(=O)c3cccnn3)CCO2)n1 257301548 RYXOWCLZLCODIK-CQSZACIVSA-N 299.334 0.976 0 40 CCAB CC[C@](NC(=O)c1cnc(C(=O)O)cn1)(C(N)=O)C(C)C 263445337 QSCRQTNPLXMDSC-CYBMUJFWSA-N 294.311 0.195 0 40 CCAB Cc1oncc1CNS(=O)(=O)c1cn(C)c(C)n1 575605104 LEGVESFRQQAFNP-UHFFFAOYSA-N 270.314 0.503 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)/C=C/c2ccnn2C)[C@H]1O 585289633 LBKKFWPEYHPTRE-BDVCADBYSA-N 279.340 0.430 0 40 CCAB COc1ncnc2c1CCN(C(=O)C1CC(O)C1)CC2 585110506 RINOLODTKNFDRS-UHFFFAOYSA-N 277.324 0.183 0 40 CCAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC1CC1 43934695 OSEXVSODBBMFBM-MRVPVSSYSA-N 285.344 0.294 0 40 CCAB CC(C)CCN(C(=O)C[C@H]1NC(=O)NC1=O)C1CC1 65551071 JLIDQDZMDGVUSO-SNVBAGLBSA-N 267.329 0.622 0 40 CCAB CN1C[C@@H]2CC[C@H](CC1=O)N2S(=O)(=O)CC1CCC1 885867454 WWVJNANFFILMAU-NEPJUHHUSA-N 286.397 0.811 0 40 CCAB CN1CC[C@H](C(=O)N2CCC[C@H](n3cccn3)C2)CC1=O 71186389 IDSCEVIBAYONEC-STQMWFEESA-N 290.367 0.915 0 40 CCAB Cc1n[nH]c([C@H]2CN(CCN3CCCCC3)CCO2)n1 76048441 DTNRRIWHGKZEPP-CYBMUJFWSA-N 279.388 0.972 0 40 CCAB C[C@H](O)CN1CCC(CN(C)CCn2cncn2)CC1 69922696 QHGRRYAOCCVDGL-ZDUSSCGKSA-N 281.404 0.303 0 40 CCAB COC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC=O 1711107 RXCRRUHFHNZMBK-JTQLQIEISA-N 267.281 0.534 0 40 CCAB CO[C@H]1OCC[C@@H](n2c(C)cc3c(N)ncnc32)[C@H]1O 5487755 QQNOXGJKYUANJP-BREBYQMCSA-N 278.312 0.617 0 40 CCAB Cc1ccc(-c2noc(=O)n2CC(=O)N(C)C)cc1 12113108 FKLXGAVATCPKBS-UHFFFAOYSA-N 261.281 0.900 0 40 CCAB CC[C@H](C)[C@@H](CO)NC(=O)C(=O)N[C@@H](CO)[C@H](C)CC 12404008 LPWFXIFNLFUAHS-IWDIQUIJSA-N 288.388 0.033 0 40 CCAB C[C@H]1CC(=O)N=C(SCC(=O)N2CCCC2)N1 5533238 APNXEJDAXREHBO-QMMMGPOBSA-N 255.343 0.606 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@H](Oc2cnccn2)C1 225476805 PLZHIEDIQALLBN-LBPRGKRZSA-N 292.339 0.772 0 40 CCAB COC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 10791239 FEOSYKAKMHJQBP-UHFFFAOYSA-N 273.310 0.732 0 40 CCAB Cc1nnc2ccc(C(=O)N[C@@H]3CCSC3=O)nn12 1888844415 USEYLCUKYCBTNF-MRVPVSSYSA-N 277.309 0.195 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)N[C@H]2CCOC2=O)c1 21048600 HWVWQSRMJLLTDZ-NSHDSACASA-N 283.305 0.483 0 40 CCAB Cc1ccc(C(=O)N2CC[C@@H]3OCC(=O)N(C)[C@H]3C2)cn1 2037795300 YNGOTDOPLPHLDI-STQMWFEESA-N 289.335 0.462 0 40 CCAB CN(C)S(=O)(=O)N1CCCC[C@H]1c1cc(O)n(C)n1 2037834943 KHDKWXYSNBOHBD-JTQLQIEISA-N 288.373 0.459 0 40 CCAB CN1CC2(CCN(C(=O)c3csnn3)CC2)C1=O 1565545092 ADKTWCQMAHFAKN-UHFFFAOYSA-N 266.326 0.233 0 40 CCAB CNC(=O)Cn1cnc2c(nnn2-c2cccc(C)c2)c1=O 5056887 AYWWPXCBDVGCCH-UHFFFAOYSA-N 298.306 0.032 0 40 CCAB CC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NCc2ccccc2)C1 2055739012 HMJPTXLQGLFNLW-QLFBSQMISA-N 288.347 0.939 0 40 CCAB CSc1c(C(N)=O)c(C(N)=O)c2nc(C)cc(C)n12 36960 IRSQXPSSRBCGEC-UHFFFAOYSA-N 278.337 0.871 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)c2ccco2)s1 40214635 BGIKPMYQTOSAOM-UHFFFAOYSA-N 286.334 0.919 0 40 CCAB CCCN1C(=O)N[C@@]2(O)C(=O)c3ccccc3[C@]12O 216833 QPGYHQIYYFSOSD-CHWSQXEVSA-N 262.265 0.152 0 40 CCAB NC(=O)CCCNC(=O)c1cc2ccccc2[nH]c1=O 40525181 VMIYTZKHDAPGHQ-UHFFFAOYSA-N 273.292 0.523 0 40 CCAB O=C(NC[C@@H]1COc2ccccc2O1)N1CCC[C@H](O)C1 40520648 DZEKDIQFGUIKSX-NWDGAFQWSA-N 292.335 0.993 0 40 CCAB CCC[C@H](C)C1(C[C@H](C)O)C(=O)NC(=O)NC1=O 1565294 LEAROGYCWPDCOS-YUMQZZPRSA-N 256.302 0.546 0 40 CCAB O=C1CN([C@@H](C(=O)O)c2c[nH]c3ccccc23)CCN1 20739631 NXESXALNYQEVBT-CYBMUJFWSA-N 273.292 0.725 0 40 CCAB NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 11801414 WHNKPWZJVQBNQT-UHFFFAOYSA-N 286.353 0.045 0 40 CCAB Cn1c(=O)c2[nH]c(/C=C/c3ccccn3)nc2n(C)c1=O 8616170 RPFZUKZIQPCLPY-VOTSOKGWSA-N 283.291 0.526 0 40 CCAB CN(C)c1cc(CNC(=O)c2ccc(=O)[nH]c2)ccn1 32830767 PNJFCMVWBSIOAJ-UHFFFAOYSA-N 272.308 0.766 0 40 CCAB Cc1ccc(C(=O)C(=O)N2CCC(C(N)=O)CC2)cc1 32901675 SKXBDPFDSMEEPN-UHFFFAOYSA-N 274.320 0.902 0 40 CCAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCOCC1 102636629 GYGQSMIXJUWWDS-PHIMTYICSA-N 280.324 0.020 0 40 CCAB COC(=O)[C@@H]1C(=O)NC(=S)N[C@H]1c1ccccc1 503558 DRCHGWPEXACMMZ-IUCAKERBSA-N 264.306 0.521 0 40 CCAB CCNC(=O)c1nnc2ccc(N3CCOCC3)cc2n1 57280188 LNQYHQXJRBAALZ-UHFFFAOYSA-N 287.323 0.611 0 40 CCAB CNc1ccccc1C(=O)NC[C@H]1COCCO1 42032998 SMZUONHFCCPOES-JTQLQIEISA-N 250.298 0.874 0 40 CCAB Cc1nn(Cc2noc(C(=O)NCCN)n2)c(C)c1Cl 12398998 WLZAAKXLAMZJNQ-UHFFFAOYSA-N 298.734 0.273 0 40 CCAB CNC(=O)COc1ccc(=O)n(-c2ccccc2)n1 1399150 WLZHNIQENBNRLZ-UHFFFAOYSA-N 259.265 0.357 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)c1ccc(CN)cc1 106358888 POIWTWOUJPFBFB-UHFFFAOYSA-N 261.325 0.496 0 40 CCAB COC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 100420031 BQULDHJKWBKOJR-AEISUSGSSA-N 292.291 0.087 0 40 CCAB CCN(CC)C(=O)CCNC(=O)c1cnccn1 55773521 GPSQIDPSARNBQS-UHFFFAOYSA-N 250.302 0.465 0 40 CCAB CCOC(=O)[C@@H]1CCCN([C@@H]2C[C@H](C)OC2=O)C1 58174747 HSLALPKLHWCFOZ-HBNTYKKESA-N 255.314 0.966 0 40 CCAB COc1ccc(-c2cc(C(=O)O)[nH]n2)cc1S(N)(=O)=O 44804363 ASKFEAUOXUHQTG-UHFFFAOYSA-N 297.292 0.431 0 40 CCAB CCC(=O)NC1CCN(Cc2nnnn2C2CC2)CC1 44949394 SRZGZCGINISRAK-UHFFFAOYSA-N 278.360 0.499 0 40 CCAB CNC(=O)c1ccc(CN(C)C(=O)[C@H]2C[C@@H]2C(=O)O)cc1 37830935 PBPIREDYNJXSLI-RYUDHWBXSA-N 290.319 0.725 0 40 CCAB Cn1cc(CNC(=O)C(=O)Nc2cccc(F)c2)cn1 49022460 VSTPSFRBRFEPJI-UHFFFAOYSA-N 276.271 0.814 0 40 CCAB S=C(NC1CC1)N1CCN(C(=S)NC2CC2)CC1 6331922 SJZYHZQOCVSVPE-UHFFFAOYSA-N 284.454 0.678 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)NCCCn2cccn2)C1 65565485 DONCXFFLOJJJQJ-ZDUSSCGKSA-N 293.371 0.583 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1ccc(F)cc1 6883082 KBNZGIVLCKTYEZ-UHFFFAOYSA-N 267.256 0.841 0 40 CCAB CN(Cc1nccn1C)C(=O)NC[C@@H]1CCCO1 92760070 CKRSHQLDRZEGIZ-JTQLQIEISA-N 252.318 0.741 0 40 CCAB Nc1ccccc1C(=O)NCCNC(=O)c1ccccn1 9420871 NJTPFNNGEABRNP-UHFFFAOYSA-N 284.319 0.824 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)Nc1ccc(C)cc1 71892897 YWJULFHSKRNPKL-OLZOCXBDSA-N 292.335 0.542 0 40 CCAB C[C@@H](O)CN1CCN(Cc2noc(C3CC3)n2)C[C@H]1C 71864591 MWVMUCNTFUOCKS-GHMZBOCLSA-N 280.372 0.834 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)c1ccc(CN)o1 94571947 RKPAOUOUJULOAY-SECBINFHSA-N 251.286 0.089 0 40 CCAB O[C@H](CN[C@@H]1CCc2ncnn2C1)COCc1ccco1 72253930 VVSWKOSEYWSNSH-VXGBXAGGSA-N 292.339 0.353 0 40 CCAB Cc1ccc(NC(=O)NN2CC(=O)NC2=O)cc1F 97117691 WHCJMABWXKOKQY-UHFFFAOYSA-N 266.232 0.722 0 40 CCAB O=C(CN1CSCC1=O)NO[C@@H]1CCCCO1 95393495 KLPOQMLWMVYRBJ-SNVBAGLBSA-N 260.315 0.094 0 40 CCAB C[C@@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)CCN1 88059645 PNBNZGSKQDWIJB-SNVBAGLBSA-N 272.345 0.949 0 40 CCAB CCNC(=O)CN1CC[C@H](Cc2cnn(C)c2)C1 78988335 KMUMAPQHTAHXDK-LLVKDONJSA-N 250.346 0.421 0 40 CCAB CCN1CC[C@@H](CNC(=O)NCc2nncn2CC)C1 89310147 WMTLEZLXVNXCAZ-NSHDSACASA-N 280.376 0.439 0 40 CCAB CCOC(=O)/C=C1\C(=O)O[C@H]2[C@@H]1O[C@H]1OC(C)(C)O[C@@H]12 33938201 YUHYWSBJVSCCJM-ULRMERMQSA-N 284.264 0.278 0 40 CCAB OC[C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 72397385 MLGWSRAYMBHDGQ-ZDUSSCGKSA-N 292.383 0.518 0 40 CCAB O=C1CCSC[C@@H](C(=O)Nc2nccs2)N1 75171300 FYKCJSSRRCHBPK-LURJTMIESA-N 257.340 0.703 0 40 CCAB NCC(=O)NCc1nc(-c2ccccc2F)no1 72220472 OMLPQUSFMCAXLJ-UHFFFAOYSA-N 250.233 0.451 0 40 CCAB CN(Cc1ccsc1)Cc1cc(=O)[nH]c(=O)[nH]1 36393057 IWZGFLZVIZNVHO-UHFFFAOYSA-N 251.311 0.757 0 40 CCAB CNC(=O)CCNC(=O)[C@@]1(C)CC(c2cccs2)=NO1 226848919 YEJAIYWLHQIGLD-CYBMUJFWSA-N 295.364 0.884 0 40 CCAB C[C@H](O)C[C@@H]1COCCN1C(=O)NC1CC=CC1 97095139 CHMDKUFOSVAEOG-CMPLNLGQSA-N 254.330 0.886 0 40 CCAB Cn1c(N2CCC[C@H](N)C2)nc(C(F)(F)F)cc1=O 96516796 RCILYVNEWMGULT-ZETCQYMHSA-N 276.262 0.727 0 40 CCAB Cc1nc(C)c(C)c(N2CCN([C@@H](C)CO)CC2)n1 96474574 HWAQZEXIKXKLTD-JTQLQIEISA-N 264.373 0.905 0 40 CCAB CN1C(=O)[C@@]2(C[C@H]2C(=O)NCCO)c2ccccc21 96243442 SIOALRDYQPAAGH-HZMBPMFUSA-N 260.293 0.029 0 40 CCAB O=C(C[S@@](=O)c1cccs1)N1CCOCC1 95971733 WSWMEBDYCOMRMB-INIZCTEOSA-N 259.352 0.715 0 40 CCAB CN1CCN(Cc2cncs2)C[C@@H](C(=O)N(C)C)C1 257246066 ISHWEDABRQPERF-NSHDSACASA-N 282.413 0.595 0 40 CCAB CNc1nccnc1[C@H]1CN(C(=O)C(C)(C)OC)CCO1 257216039 CSVNZMYLGOZRIN-SNVBAGLBSA-N 294.355 0.843 0 40 CCAB COCC(=O)NCc1ccnc([C@H]2CCCOC2)n1 257266486 MDFMPXHHOADKKX-JTQLQIEISA-N 265.313 0.633 0 40 CCAB O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1ccon1 90613166 QRKTUIOUQHPLGP-VIFPVBQESA-N 279.252 0.446 0 40 CCAB O=C(c1cccnn1)N1CC[C@@]2(CCCO2)C(=O)C1 585289603 SDFAQKFCZBRKGN-ZDUSSCGKSA-N 261.281 0.441 0 40 CCAB CN1C[C@H](CO)CC12CN(c1ncc(F)cn1)C2 585093912 PEJJPLFIBBFKCH-SECBINFHSA-N 252.293 0.119 0 40 CCAB CCn1cnnc1CNCc1c(C)nn(C)c1N(C)C 65624397 IYIZGLFCHDARCQ-UHFFFAOYSA-N 277.376 0.696 0 40 CCAB Cc1c(C(=O)N(C)CC(N)=O)cnn1-c1ccccc1F 65612379 QOSOQJKLRZLCTE-UHFFFAOYSA-N 290.298 0.877 0 40 CCAB O=c1ccc(CCn2c(=O)oc3ccccc32)n[nH]1 72397746 GTIJAJDZJUOMLR-UHFFFAOYSA-N 257.249 0.921 0 40 CCAB CN1CCC[C@H]1CNC(=O)c1cc2c([nH]c1=O)CCC2 83877946 HUGLPHNABASXGQ-NSHDSACASA-N 275.352 0.688 0 40 CCAB COc1cc(C(=O)NCCCN2CCCC2=O)on1 90706715 OYZLMNCSKDMASQ-UHFFFAOYSA-N 267.285 0.426 0 40 CCAB COc1cccc(CC(=O)N2CCOC[C@@H]2C(=O)O)c1 88374117 YVXKVIBQJDNPDH-GFCCVEGCSA-N 279.292 0.550 0 40 CCAB O=C(NCCC(=O)N1CCOCC1)NC1CCCC1 40520704 SVWPKMGEQOHCFJ-UHFFFAOYSA-N 269.345 0.477 0 40 CCAB CNC(=O)CSc1nnnn1-c1ccc2c(c1)OCO2 415231 QVFPQCMALXFCAY-UHFFFAOYSA-N 293.308 0.229 0 40 CCAB O=C1NCCN1C(=O)NC[C@]1(O)CCc2ccccc21 206709420 LZSNSLZDJJCZKD-CQSZACIVSA-N 275.308 0.555 0 40 CCAB C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O 2561183 CCIBGDNXMPNUHL-SECBINFHSA-N 280.280 0.502 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)N=c1cc[nH]cc1 585149830 RAKAQYJQYPDEBH-MNOVXSKESA-N 261.325 0.850 0 40 CCAB O=C([C@@H]1CN(c2nncs2)CCO1)N1CCCCC1 1888897806 YEQFUFNFEWTONM-JTQLQIEISA-N 282.369 0.756 0 40 CCAB CNC(=O)[C@H](C)OC(=O)c1ccc(CS(C)(=O)=O)cc1 26495368 ZMQGEOZEGIKFRN-VIFPVBQESA-N 299.348 0.523 0 40 CCAB CCc1nnc(NC(=O)Cc2c(C)nc(C)[nH]c2=O)s1 31273673 UZRBCYJDMDNKQC-UHFFFAOYSA-N 293.352 0.982 0 40 CCAB O=C(C1CC=CC1)N1CCC2(CC1)CNCCO2 96049028 ODNXOHAMLPMWRF-UHFFFAOYSA-N 250.342 0.934 0 40 CCAB CS(=O)(=O)Nc1ccc(CC(=O)NC2CC2)cc1 13849761 XNTTVEVZSAHOGU-UHFFFAOYSA-N 268.338 0.879 0 40 CCAB O=C(CCn1ccc2ccncc21)N1CCNCC1 19404765 SIJKIEFFKAMONH-UHFFFAOYSA-N 258.325 0.858 0 40 CCAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1ccc(=O)[nH]c1=O 25470234 DWXLJOSLPHRNGG-SNVBAGLBSA-N 285.303 0.514 0 40 CCAB O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NC1CC1 36593206 SNIJPDVVUKVICF-LLVKDONJSA-N 273.292 0.406 0 40 CCAB CCC[C@H]1C[C@@](C)(C(=O)Cn2nc(O)ccc2=O)OC1=O 181051 OYHXDPMAFYHDNG-XPTSAGLGSA-N 294.307 0.640 0 40 CCAB Nc1ncc(CNc2ccc(C(=O)O)cc2)c(N)n1 1704535 OBILLXGFMVAJRP-UHFFFAOYSA-N 259.269 0.951 0 40 CCAB O=C1C[C@H]2C(=O)C[C@@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 2314493 FYBYTIAYCLNTRP-TXFQPVFDSA-N 283.283 0.970 0 40 CCAB COC(=O)C1(C(=O)OC)Cc2ccc(OC)cc2C(=O)O1 3847783 SXKILCYABWJQOR-UHFFFAOYSA-N 294.259 0.493 0 40 CCAB CCc1ccccc1NC(=O)C[C@H](NCCO)C(=O)O 6356447 ARRZAIAQPHDAHB-LBPRGKRZSA-N 280.324 0.613 0 40 CCAB O=C(O)C[C@@H](NC(=O)Cc1cccc(F)c1)C(=O)O 59934495 RXAPEKGEGBZBNC-SECBINFHSA-N 269.228 0.412 0 40 CCAB COC(=O)c1cc(CNC(=O)c2ccc[n+]([O-])c2)oc1C 46377087 DUPLDHVXCGHOBT-UHFFFAOYSA-N 290.275 0.938 0 40 CCAB CN(C)c1ncccc1CNC(=O)c1ccc(O)nn1 32685447 FVUJRRLRNCRNOE-UHFFFAOYSA-N 273.296 0.573 0 40 CCAB COc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 9304066 CYQHNMSONYBWOM-GHMZBOCLSA-N 298.389 0.555 0 40 CCAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CC1 479542 IJMVWDBCJJGPBI-UHFFFAOYSA-N 280.305 0.110 0 40 CCAB CN(CC(=O)N1CCCCC1)S(=O)(=O)c1cccnc1 41686689 INTPWHVEXGHGFM-UHFFFAOYSA-N 297.380 0.715 0 40 CCAB NC(=O)CN1CCC(CC(=O)N2CCCC2)CC1 61051112 FCRGZLPGWLUZDN-UHFFFAOYSA-N 253.346 0.196 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NC2CCCCC2)CCO1 22474755 NMNLTGIPHNIKPF-NSHDSACASA-N 283.372 0.866 0 40 CCAB CCOC(=O)c1cc2c(=O)n(CCO)ccc2nc1C 3125504 PVUDRVOWJTURSP-UHFFFAOYSA-N 276.292 0.874 0 40 CCAB CNC(=O)CNS(=O)(=O)c1ccc(Cl)cc1 8168429 HZRLBBSEYINCPA-UHFFFAOYSA-N 262.718 0.364 0 40 CCAB O=C(N[C@H]1CCCS(=O)(=O)C1)c1ccc(C(=O)O)nc1 69145867 GAQDAHJFGARHOR-VIFPVBQESA-N 298.320 0.087 0 40 CCAB CN1CCN(S(=O)(=O)c2cccc(N)c2)CC1 36054964 LENADRWBVLFBSX-UHFFFAOYSA-N 255.343 0.205 0 40 CCAB COC(=O)[C@](O)(NC(=O)C(F)(F)F)C(F)(F)F 2306344 FDCQIPSHHOTXDO-SCSAIBSYSA-N 269.097 0.089 0 40 CCAB CCOCC(=O)OCC(=O)Nc1ccc(C(=O)OC)cc1 3439238 CZNDVSHCQFUOPL-UHFFFAOYSA-N 295.291 0.991 0 40 CCAB COc1ccc(OCCNC(=O)c2ccc(O)nn2)cc1 12903700 VPZAIYGWOGHHIM-UHFFFAOYSA-N 289.291 1.000 0 40 CCAB NC(=O)c1ccccc1NC(=O)CNCc1cccnc1 63120305 DDDHLVCHBDCMTI-UHFFFAOYSA-N 284.319 0.909 0 40 CCAB C[C@]1(C(=O)NC[C@H]2CCCO2)Oc2cccnc2NC1=O 4051077 MQYAZXSQVIIFKA-YMTOWFKASA-N 291.307 0.466 0 40 CCAB CC[C@H](C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)OC 6168481 GAFHIJNMCBKCME-QWRGUYRKSA-N 271.361 0.531 0 40 CCAB C[C@H]1CN(C(=O)COC(=O)c2cnccn2)C[C@H](C)O1 6486517 LAJMIIHRPDDDAI-UWVGGRQHSA-N 279.296 0.269 0 40 CCAB CCOCCC(=O)N1CCN(c2ncccn2)CC1 76766151 XSHNXFPWTGEICL-UHFFFAOYSA-N 264.329 0.552 0 40 CCAB CC(C)(C)NC(=O)N1CCC[C@@H]1CS(N)(=O)=O 95942735 FGPKVIJFJKBEMJ-MRVPVSSYSA-N 263.363 0.247 0 40 CCAB Cc1nn(CC(=O)N[C@H](C)C(=O)O)c(C)c1Cl 89512595 IAJWRIFDWIXODG-ZCFIWIBFSA-N 259.693 0.743 0 40 CCAB NC(=O)NC(=O)CN1CCC[C@H]1C[C@H](O)c1cccs1 75105957 LQALPMOZFNUFOT-UWVGGRQHSA-N 297.380 0.831 0 40 CCAB COc1cccc(C[C@H]2SC[C@H](C(=O)O)NC2=O)c1 62712202 SLXQOXFPNBQNIZ-GHMZBOCLSA-N 281.333 0.923 0 40 CCAB O=C(Cc1ccccc1)NCC(=O)N1CCC[C@H]1CO 125126083 SHVLURJIRKLULJ-ZDUSSCGKSA-N 276.336 0.329 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C(=O)O 218525196 XJTYOEJIKVMSHZ-YWVKMMECSA-N 289.740 0.633 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)CCn1cncn1)C2 72279143 VTWRIJHFSNHCGM-NSHDSACASA-N 274.328 0.304 0 40 CCAB CCN(CC)CCCN(C=O)[C@@H]1CCS(=O)(=O)C1 217398774 FOFHPPZEJACNQZ-GFCCVEGCSA-N 276.402 0.364 0 40 CCAB CNCC(=O)N1CCC[C@@]1(C)c1nc(C)cc(O)n1 72388359 USHCGCRCTAWPFI-ZDUSSCGKSA-N 264.329 0.548 0 40 CCAB CS(=O)(=O)N1CCC(Cn2cc(N)cn2)CC1 72187749 FGVHODRHGVMXCV-UHFFFAOYSA-N 258.347 0.137 0 40 CCAB CN1CCN(C(=O)c2cnn(C)c2-n2cccc2)CC1 44916013 BCDKXUJSIBAMRK-UHFFFAOYSA-N 273.340 0.598 0 40 CCAB O=C(N[C@H]1CCSC1=O)c1nnn(-c2ccccc2)n1 75163357 CBNNRRULBVYUCN-VIFPVBQESA-N 289.320 0.424 0 40 CCAB Cc1nncn1CCNC(=O)[C@@H](C)N1[C@@H](C)CC[C@H]1C 97103209 CIJWYSBCZMTCIP-GRYCIOLGSA-N 279.388 0.964 0 40 CCAB N#Cc1ccnc(N2CCn3c(nnc3C(F)(F)F)C2)n1 231902510 STOIQXQXEVLCPM-UHFFFAOYSA-N 295.228 0.979 0 40 CCAB Cc1noc(C)c1C(=O)N1CC(N2C(=O)CCC2=O)C1 238953443 XKSFXEKFEXYQSA-UHFFFAOYSA-N 277.280 0.265 0 40 CCAB O=C(Cn1cccn1)N1CCC(Oc2cnccn2)CC1 90678078 QFOYGZNTKATHJI-UHFFFAOYSA-N 287.323 0.743 0 40 CCAB COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(C)(=O)=O 252516204 QMYLXFDMTWSOQM-BBBLOLIVSA-N 261.343 0.752 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)CCc2ccc(F)cc2)CCN1 257290682 QDXOJXDAZIZBBN-CYBMUJFWSA-N 293.342 0.305 0 40 CCAB CC(=O)NCC[C@@H]1CCCCN1C(=O)c1cnccn1 257309825 UCNOOOHKWANTQT-LBPRGKRZSA-N 276.340 0.998 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cn3cc(C)ccc3n2)[C@H]1O 257218142 DBZQBXMLKRKOGF-MPKXVKKWSA-N 289.335 0.911 0 40 CCAB Cc1cccnc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257278838 ODVXOKHKSFQRMR-FZMZJTMJSA-N 262.309 0.756 0 40 CCAB COCCN1CC[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 585107841 RGSZNSYBNYSCFC-NEPJUHHUSA-N 298.358 0.832 0 40 CCAB CO[C@@H]1CN(C(=O)/C=C/CN(C)C)C[C@]12CCCO2 585290155 UOBNKEKICCCBCE-FAQJLRJSSA-N 268.357 0.511 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)NCc1ccoc1 46480965 HNZLSKGTBBJQQS-NSHDSACASA-N 267.329 0.800 0 40 CCAB CN(C)CCN1CCN(C(=O)c2ccco2)CC1 52872530 SHGKOFCLXICPDY-UHFFFAOYSA-N 251.330 0.599 0 40 CCAB CCc1ncncc1C(=O)NCCNC(=O)c1ccoc1 56237389 BAPIQSWUDNNCPQ-UHFFFAOYSA-N 288.307 0.792 0 40 CCAB Cc1noc(CNC(=O)c2ccc(N3CCCC3)nn2)n1 75172629 XHJKQNAJVIPKLQ-UHFFFAOYSA-N 288.311 0.698 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H]2CCC(=O)NC2=O)c(C)c1 89756404 KTEBLLAPQFAVPL-JTQLQIEISA-N 296.348 0.387 0 40 CCAB COc1ccccc1S(=O)(=O)NC[C@]1(O)CCOC1 229633780 BFAXIQHBBFVXSY-GFCCVEGCSA-N 287.337 0.125 0 40 CCAB O=S1(=O)C[C@H]2N=C(S)N(c3ccccc3)[C@@H]2C1 16007479 CAISABGCGKHULF-NXEZZACHSA-N 268.363 0.958 0 40 CCAB Cn1cc(C(=O)NC[C@H]2Cc3ccccc3CO2)nn1 225785563 NVYLTRZWEWYDCQ-GFCCVEGCSA-N 272.308 0.686 0 40 CCAB Cc1nnsc1C(=O)N[C@H](Cn1cncn1)C(C)C 575609603 XTSQVNNEVQFYRK-SECBINFHSA-N 280.357 0.893 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)O)c1 21007775 DADMYKSIXITLJR-SSDOTTSWSA-N 291.300 0.837 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1F 21518797 KLULZZWWXLROJG-SSDOTTSWSA-N 291.300 0.837 0 40 CCAB COC(=O)C1(NC(=O)c2ccc(=O)n(C)n2)CCCCC1 25170735 JERACZCUHMKHCT-UHFFFAOYSA-N 293.323 0.386 0 40 CCAB CC(=O)N(C)[C@@H]1CCN(c2ncnc3c2ncn3C)C1 1062862259 QYISJMRTJXKUPS-SNVBAGLBSA-N 274.328 0.420 0 40 CCAB Cn1cnc(N2CCC(N3CCC[C@@H]3CO)CC2)cc1=O 1776001106 MHFUGMSJEIKEFC-CYBMUJFWSA-N 292.383 0.206 0 40 CCAB O=C1CN(C(=O)COc2ccc(F)cc2F)CCN1 24644295 VAVNVEOBJMOEEI-UHFFFAOYSA-N 270.235 0.302 0 40 CCAB CCCC[C@H](NC(=O)[C@@H](C)O)C(=O)O[C@H](C)C(=O)O 2060999900 ONDPTZWKTQLBRH-HLTSFMKQSA-N 275.301 0.059 0 40 CCAB COCC(=O)N[C@@H]1CCc2onc(CN(C)C)c2C1 2055732769 ZUKXEIDUQCMMMX-SECBINFHSA-N 267.329 0.356 0 40 CCAB O=S1(=O)CC[C@H](Nc2cc(-n3cccn3)ncn2)C1 1888857067 CWZZJUMGGKVZEM-VIFPVBQESA-N 279.325 0.261 0 40 CCAB CC(C)C[C@H](NC(=O)NC[C@@H]1CCCO1)C(=O)O 5164796 VBQDUNIKGJHQRA-UWVGGRQHSA-N 258.318 0.964 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NC[C@@H]1CCCO1 5685776 QHISLNKQAONDBW-OSUNSFLBSA-N 265.309 0.805 0 40 CCAB C[C@@H]1CN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)CCO1 40493608 VNKVQGZURWMDKG-GHMZBOCLSA-N 290.385 0.048 0 40 CCAB C[C@@H]1CN(CCNC(=O)c2cnccn2)C[C@@H](C)O1 40489249 YIOADNUECXVUDG-GHMZBOCLSA-N 264.329 0.316 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 617652 XFUYRYWECQBWRT-MNOVXSKESA-N 255.314 0.967 0 40 CCAB O=C(COCC1CC1)N[C@@H]1CCCN(c2ncccn2)C1 40553668 NKVSXWXCJIZTQK-CYBMUJFWSA-N 290.367 0.988 0 40 CCAB O=C1CS(=O)CC(=O)N1Cc1ccccc1Cl 3121364 JQAKKRSIEOYCPN-UHFFFAOYSA-N 271.725 0.958 0 40 CCAB CCOC(=O)c1ccc(NC(=O)C(=O)NCCCO)cc1 4122344 ZYEQIIDGXBVGDB-UHFFFAOYSA-N 294.307 0.300 0 40 CCAB COc1ccc(NC(=O)C[C@H]2NCCNC2=O)cc1Cl 8209210 ZMQHZFDFXMSGRE-SNVBAGLBSA-N 297.742 0.765 0 40 CCAB CN(Cc1nnc2n1CCC2)C(=O)c1ccccn1 42749664 WGSYVAMQVPISAI-UHFFFAOYSA-N 257.297 0.892 0 40 CCAB CNC(=O)CSCCN1C(=O)c2ccccc2C1=O 24065177 OJEAKEPRXOHGPV-UHFFFAOYSA-N 278.333 0.762 0 40 CCAB COc1cn(CC(=O)NC2CCCCC2)c(CO)cc1=O 12452175 YXZHEHUQIXDZTK-UHFFFAOYSA-N 294.351 0.798 0 40 CCAB Cn1cc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cn1 61719566 WWOULLOEWLCULF-UHFFFAOYSA-N 287.323 0.494 0 40 CCAB C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(N)=O 26268394 QJFYSKPSCZFTRD-SECBINFHSA-N 292.364 0.780 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc2c(c1)COC2 57218396 HSFRMYSRFFROKC-UHFFFAOYSA-N 257.267 0.080 0 40 CCAB in-vitro Cc1ccc([C@H](C)NC(=O)CN2CCNC(=O)C2)cc1C 57383084 XAJQOQIDHBJAAT-ZDUSSCGKSA-N 289.379 0.912 0 40 CCAB COc1cccc(CC(=O)NCC(=O)NC(C)C)c1 17808742 VYCKFJIZHIEYMB-UHFFFAOYSA-N 264.325 0.879 0 40 CCAB CCNC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1 170377629 HQKBPBPGKGHYHW-UHFFFAOYSA-N 255.362 0.548 0 40 CCAB O=C(Cn1c(-c2ccccn2)noc1=O)N1CCCCC1 58277765 JZJXLLXGISVTMV-UHFFFAOYSA-N 288.307 0.911 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCO[C@H](c2ccc(F)cc2)C1 44908067 AFEWRKIDZHYKSU-CABZTGNLSA-N 295.314 0.782 0 40 CCAB O=C(CN(CCO)C1CC1)NC1CCN(C2CC2)CC1 68299118 LKVGCLZLBKZMBT-UHFFFAOYSA-N 281.400 0.186 0 40 CCAB Nc1nccnc1C(=O)NC1CCN(c2ccccn2)CC1 36391463 DJXHZLSRJOGBKN-UHFFFAOYSA-N 298.350 0.853 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@H]1Cc2ccccc2CN1 16020723 FSPXOBSQJVYQGR-ZIAGYGMSSA-N 260.337 0.996 0 40 CCAB CCOC(=O)c1ncn2c(=O)n(Cc3ccccc3)nnc12 8694926 GNRDOIJRIRBYDO-UHFFFAOYSA-N 299.290 0.511 0 40 CCAB CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 13633339 NPNBRDAWKZSZPO-UFFKNHFXSA-N 287.312 0.129 0 40 CCAB biogenic CC(=O)C1=NO[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 5225876 BQNHIUFRNDICQV-GXSJLCMTSA-N 258.233 0.520 0 40 CCAB C[C@H](C(=O)O)N(C)C(=O)Cc1ccc2c(c1)OCO2 82241824 XBVAZHQYTLTTDL-MRVPVSSYSA-N 265.265 0.889 0 40 CCAB CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 13946809 IOGHGIPCXQWAAP-UHFFFAOYSA-N 276.308 0.901 0 40 CCAB Cc1cc(C(=O)NCCN2CCCCC2)n(C)n1 65412497 OBWKBVCTFCHFKP-UHFFFAOYSA-N 250.346 0.944 0 40 CCAB Cn1ncc2c(N3CCOCC3)nc(Cl)nc21 16837593 YXEJVPNZKPEWBQ-UHFFFAOYSA-N 253.693 0.853 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccon2)C1 28223384 DKDDDDHVLUKVQJ-MRVPVSSYSA-N 273.314 0.285 0 40 CCAB CC(C)[C@@H]1NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 9482452 PTFCFPOXPZMCOH-ZETCQYMHSA-N 281.234 0.241 0 40 CCAB Nc1ncnc2c1ncn2CCOCC(F)(F)F 96404515 UVSPINUJLQZDOM-UHFFFAOYSA-N 261.207 0.987 0 40 CCAB CS(=O)(=O)CCNC[C@@H]1CCCN1c1cccnn1 71876886 SVWJQSKWAUSODE-NSHDSACASA-N 284.385 0.080 0 40 CCAB Cn1cc([C@@H]2C[C@H]2C(=O)Nc2ccc(=O)n(C)c2)cn1 95956706 HITUDGKMIKVCQT-NWDGAFQWSA-N 272.308 0.861 0 40 CCAB CCS(=O)(=O)NCCCCN1C[C@H](C)O[C@H](C)C1 89274439 XTUKZVSYZBRSGE-TXEJJXNPSA-N 278.418 0.815 0 40 CCAB CN(CC(F)(F)F)C(=O)CNC(=O)c1ccnnc1 89340130 UUMBJMHGIJFIGR-UHFFFAOYSA-N 276.218 0.227 0 40 CCAB Cn1ncc(N2CCC[C@H](c3nc[nH]n3)C2)c(Cl)c1=O 75094402 FGSZAGASZATEJO-QMMMGPOBSA-N 294.746 0.936 0 40 CCAB CCOC(=O)C(=O)N1CCN(C(=O)[C@H]2CC=CCC2)CC1 75141516 WWOYRHYSCWFHLE-LBPRGKRZSA-N 294.351 0.577 0 40 CCAB O=S1(=O)Cc2cnc(N3CCCC3)nc2[C@H]2CNC[C@H]21 306128340 GXUGVVYWXPPUQV-WDEREUQCSA-N 294.380 0.061 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)N=c1cc[nH]cc1 409375899 QOQCRGFVLWAJEO-DEKYYXRVSA-N 274.276 0.486 0 40 CCAB CNC(=O)C1CCC(NC(=O)c2ccn(C)c(=O)c2)CC1 65477368 UWAYAXAEFXIDJQ-UHFFFAOYSA-N 291.351 0.420 0 40 CCAB CN(C)C(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1 408975751 MOVNEZFWMKRGAQ-UHFFFAOYSA-N 296.286 0.979 0 40 CCAB CCNC(=O)CNS(=O)(=O)c1ccc(F)cc1 35127745 YDKBUTKSKTWJKM-UHFFFAOYSA-N 260.290 0.240 0 40 CCAB COc1cc2c(c(OC)c1OC)NC[C@H](CN)[C@H]2O 217537070 LOPQPMSGVCSHAR-WRWORJQWSA-N 268.313 0.746 0 40 CCAB O=C(O)[C@@H]1CS[C@H](Cn2cc(Br)cn2)N1 34926123 QCYBQYDULGXECP-NKWVEPMBSA-N 292.158 0.761 0 40 CCAB NS(=O)(=O)CCNC(=O)C1(c2ccccc2)CC1 61618581 LHRKOBIEODTCCP-UHFFFAOYSA-N 268.338 0.123 0 40 CCAB Cc1cc(NC(=O)CN(C)C)ccc1OCCO 195574200 HYSBMLDBUNHYDO-UHFFFAOYSA-N 252.314 0.866 0 40 CCAB O=C(c1nnn(-c2ccc(F)cc2)n1)N1CCOCC1 75163535 YONDGCPFNQDZAZ-UHFFFAOYSA-N 277.259 0.274 0 40 CCAB CN1CCNC(=O)C12CCN(c1nccs1)CC2 96077111 OTXIOIXQAKXLEP-UHFFFAOYSA-N 266.370 0.544 0 40 CCAB C1CN(CC2CC2)Cc2nnc(CN3CCOCC3)n2C1 96259695 BPBFBCSJUISNHZ-UHFFFAOYSA-N 291.399 0.726 0 40 CCAB Cn1cc(CN2CCn3c(Cn4cccn4)cnc3C2)cn1 96201090 OTZJGEYLBQYACA-UHFFFAOYSA-N 297.366 0.877 0 40 CCAB CCOC(=O)C1=C(CN(C)CC2CC2)NC(=O)NC1 48326454 DVNFUZXKLDHNHC-UHFFFAOYSA-N 267.329 0.458 0 40 CCAB CN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)O)C1 96064204 ACXBESSMOGXCRG-HIFRSBDPSA-N 292.383 0.649 0 40 CCAB CC(=O)NCC(=O)N[C@H]1CC[C@H](Oc2cnccn2)CC1 245173959 YDVHHTXZRLFZFM-HAQNSBGRSA-N 292.339 0.419 0 40 CCAB CC(C)C(=O)N[C@H]1CCN(Cc2c[nH]cn2)CC[C@@H]1O 257239803 HQVITELYNTYWBH-STQMWFEESA-N 280.372 0.507 0 40 CCAB Nc1cccc([C@@H]2CN(C(=O)c3ccnnc3)CCO2)n1 257211620 BZOOQSBCMLRLPB-LBPRGKRZSA-N 285.307 0.668 0 40 CCAB Cc1c[nH]c([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)n1 257275755 NQTMQWQDLDRZHR-CYBMUJFWSA-N 292.383 0.756 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC(C)(C)CN 50252263 PXTALSJDZKYAFU-UHFFFAOYSA-N 260.363 0.053 0 40 CCAB Cc1noc(C)c1C(=O)NCCNc1ncccn1 44942953 WFHKJDRMXIHPLJ-UHFFFAOYSA-N 261.285 0.923 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)NC[C@@H]2CCOC2)C1 48302327 UQEHWDLZPLCXKH-QWRGUYRKSA-N 262.375 0.589 0 40 CCAB CC(=O)NCC(=O)NCC(=O)NC[C@H]1CCC[C@@H](C)C1 56988048 OPFSQYYKGGQCCF-PWSUYJOCSA-N 283.372 0.181 0 40 CCAB CCN1C[C@H](C(=O)N[C@H](C)Cn2ccnc2)CC1=O 65390740 QKBZOEVLHKKABX-GHMZBOCLSA-N 264.329 0.256 0 40 CCAB CO[C@]1(C(=O)N2CC(n3ccnc3)C2)CCSC1 896359048 ZVGNPNCCRFBLOD-GFCCVEGCSA-N 267.354 0.789 0 40 CCAB CCN1CCN(C(=O)COc2cccc(N)c2)CC1 40293276 FGRGMISVMBHQIS-UHFFFAOYSA-N 263.341 0.812 0 40 CCAB CC(=O)N1CCN(c2nccn3nc(C)cc23)CC1 302268827 GIPJUFAAFDJPGM-UHFFFAOYSA-N 259.313 0.706 0 40 CCAB CC(=O)Nc1ccc(NS(=O)(=O)N(C)C)cc1 5639346 VVXBTABOASPWDU-UHFFFAOYSA-N 257.315 0.863 0 40 CCAB CN(C[C@H](O)CN)S(=O)(=O)c1cccc(Cl)c1 19685601 RMPYCAKYMIENRZ-SECBINFHSA-N 278.761 0.280 0 40 CCAB CN1CCN(C(=O)COC(=O)c2cccnc2)CC1 19720290 BRHNOEVFSRAFGP-UHFFFAOYSA-N 263.297 0.012 0 40 CCAB COc1ccc(-c2noc(Cn3cncn3)n2)cn1 78774700 FGBUVHFVEKXCNN-UHFFFAOYSA-N 258.241 0.780 0 40 CCAB COCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 5250944 YYJQKLYXEWLDEB-UHFFFAOYSA-N 280.280 0.507 0 40 CCAB O[C@H](COc1ccccc1F)CN1CCOCC1 23058327 YGGKUSQBICCIDE-NSHDSACASA-N 255.289 0.898 0 40 CCAB CC(=O)NCC(=O)N1CC[C@H](Oc2ccccn2)C1 238964296 YUMYQTIMPSJLFL-NSHDSACASA-N 263.297 0.197 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=O)NCC2CC2)cc1 25087238 XNUDNQXYWGOFDC-UHFFFAOYSA-N 297.380 0.586 0 40 CCAB CC(C)CCN1C[C@H]2C(=O)NC3(CCNCC3)[C@H]2C1 2056226068 JFMPCCULHQGABY-OLZOCXBDSA-N 265.401 0.833 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@@H]1COC2(CCCCC2)O1 5351622 OYNMTHSTARDADK-LLVKDONJSA-N 284.356 0.703 0 40 CCAB CN(C)[C@@H](CNC(=O)C(=O)Nc1ccon1)c1ccco1 10330937 WCYWQTWCSGBIOY-VIFPVBQESA-N 292.295 0.625 0 40 CCAB Cc1cc2ncc(C(=O)N(C)CC3(C)COC3)c(N)n2n1 19655960 KQTJJUZXZRMVGF-UHFFFAOYSA-N 289.339 0.728 0 40 CCAB C[C@]1(O)[C@@H]2CN(Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 100558590 NNLPUKDCHXEJSD-FICVDOATSA-N 295.404 0.914 0 40 CCAB O=C([C@H]1C[C@@H](O)CN1)N1CCc2sccc2C1 20433847 ZKGHUYBRERDDRE-NXEZZACHSA-N 252.339 0.356 0 40 CCAB Cc1cnc(NC(=O)CCn2[nH]c(=O)ccc2=O)s1 7987021 KRHAEBDRRWCHNC-UHFFFAOYSA-N 280.309 0.330 0 40 CCAB CN1CCN(C(=O)CSc2ncccn2)CC1 31850749 YIJFPPBCLPHYLN-UHFFFAOYSA-N 252.343 0.343 0 40 CCAB CCOC(=O)CSc1nc(N(C)C)nc(N(C)C#N)n1 496096 OVMJZQGFHJOYTQ-UHFFFAOYSA-N 296.356 0.510 0 40 CCAB aggregator CN(C)CCNC(=O)c1cccnc1N1CCN(C)CC1 481267 ZUIFFXQJDHSONU-UHFFFAOYSA-N 291.399 0.125 0 40 CCAB O=C(CC[C@@H]1NC(=O)NC1=O)Nc1ccc(F)cc1 33023984 OLJFKQIZJPRTJE-VIFPVBQESA-N 265.244 0.752 0 40 CCAB Cc1nc(Cl)cc(N2CCN(CCO)CC2)n1 52836148 NIIXBFHSTHMFFD-UHFFFAOYSA-N 256.737 0.553 0 40 CCAB CCN(CC)C(=O)CN1CCC[C@@H]1C(=O)N(C)C 53815834 MTEXXSPGGIIJIF-LLVKDONJSA-N 255.362 0.407 0 40 CCAB C[C@H]1CCCCN1CCNC(=O)Cn1ccccc1=O 46858223 IWBVZZBSPZZNON-ZDUSSCGKSA-N 277.368 0.839 0 40 CCAB CNC(=O)CN1C(=O)[C@H](C)N(c2ccc(C)cc2)C1=O 23624231 JRMVMBWWCGMSBR-JTQLQIEISA-N 275.308 0.898 0 40 CCAB COc1ccc(C(=O)n2[nH]c(=O)c(CCO)c2C)cc1 1390477 VVGLVLCDDUOVET-UHFFFAOYSA-N 276.292 0.717 0 40 CCAB Cn1ncc(N2CCC[C@@H](CO)C2)c(Cl)c1=O 26030517 DFVVASWPQFTSCQ-MRVPVSSYSA-N 257.721 0.642 0 40 CCAB O=C(O)[C@H]1C[C@H]1C(=O)NCCc1ccc2c(c1)OCCO2 37517465 CMKPIUOPFNLCRX-MNOVXSKESA-N 291.303 0.837 0 40 CCAB CCOC(=O)[C@@H]1CC(=O)NN1c1ncccc1Cl 22013373 GWGIBEMOOVJUPI-QMMMGPOBSA-N 269.688 0.908 0 40 CCAB CN1C(C(N)=O)=C(O)c2ccccc2S1(=O)=O 65741483 BBOFTHBIXOWDMA-UHFFFAOYSA-N 254.267 0.033 0 40 CCAB in-vitro CCS(=O)(=O)NCC(=O)N1CCc2sccc2C1 58268636 NFKWYGGYLXEVAP-UHFFFAOYSA-N 288.394 0.572 0 40 CCAB C[C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)O1 48425093 CSIUNOHROGTQBQ-MNOVXSKESA-N 262.313 0.303 0 40 CCAB Cc1cc(C)cc(OCC(=O)NCC(=O)N(C)C)c1 8358977 AUBZUAZZNGQXCJ-UHFFFAOYSA-N 264.325 0.887 0 40 CCAB CCCCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O 3886382 QXTFPADPHONNDK-UHFFFAOYSA-N 254.334 0.987 0 40 CCAB COCCCNC(=O)CNC(=O)Oc1ccccc1 409003835 VHZFXVMNVPFTKZ-UHFFFAOYSA-N 266.297 0.928 0 40 CCAB CC1(C)NC(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O 6552940 OXOBSZAJJJWSBZ-UHFFFAOYSA-N 293.298 0.772 0 40 CCAB CN(c1ccccc1)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 8844138 CFHAANASKSGORK-NSHDSACASA-N 289.378 0.640 0 40 CCAB CCONC(=O)Cn1cnc2c(C)cccc2c1=O 9364069 UHZAOJVJKFITRT-UHFFFAOYSA-N 261.281 0.773 0 40 CCAB COCCNC(=O)[C@@H]1CCCN(c2ccc(OC)nn2)C1 96231382 SRJUIHUEVQZSLX-LLVKDONJSA-N 294.355 0.464 0 40 CCAB CCOC(=O)[C@H]1CCCCN1S(=O)(=O)N(C)C(C)C 72018996 KAJVSTOHLNLXKT-LLVKDONJSA-N 292.401 0.989 0 40 CCAB O=C(NCc1ccccn1)[C@H](c1ccccc1)n1cnnn1 79495573 ZVFCSBNKKBAUAJ-AWEZNQCLSA-N 294.318 0.974 0 40 CCAB COC(=O)CCCN1CCN(c2nc(C)ns2)CC1 84286877 GWRKOEZLAVGRBA-UHFFFAOYSA-N 284.385 0.922 0 40 CCAB CCN(CC)CC(=O)N[C@H]1CCCN(c2cnn(C)c2)C1 98014563 FBPIKHCWEMDIMU-ZDUSSCGKSA-N 293.415 0.847 0 40 CCAB CCOCC(=O)Nc1ccc(N2CCOCC2)cn1 95947848 LRGXVUBXRKVQNH-UHFFFAOYSA-N 265.313 0.893 0 40 CCAB Cn1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cn1 27937650 TTXUZSONBSBPDX-UHFFFAOYSA-N 280.309 0.320 0 40 CCAB O=C1C[C@H](c2ccc3c(c2)OCO3)N2NC=NC2=N1 409375891 QNCRJUNEACPNLS-MRVPVSSYSA-N 258.237 0.591 0 40 CCAB COCCS(=O)(=O)c1ccc(OCC(=O)O)cc1 218303082 YMJGMLKXEYXMRY-UHFFFAOYSA-N 274.294 0.570 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(CO)C(=O)O)cc1 217991240 JDOUTEHEWRKYAO-CMPLNLGQSA-N 270.306 0.604 0 40 CCAB CNC(=O)c1cc([C@@H]2CCCN(C(C)=O)C2)n[nH]1 72380445 CJFSCCOXDPAOHK-SECBINFHSA-N 250.302 0.495 0 40 CCAB COc1ccccc1CC(=O)N1CCO[C@](C)(C(N)=O)C1 72379549 VAIVHPXBEFCOGU-HNNXBMFYSA-N 292.335 0.341 0 40 CCAB CC1CCN(C(=O)CSc2nnc(O)[nH]c2=O)CC1 71405379 DTRGKRMRTYYBFE-UHFFFAOYSA-N 284.341 0.221 0 40 CCAB O=C1CCC[C@@H]2N=C(CN3CCNCC3)S[C@H]12 36644197 MIFLNDNORWSCHY-CABZTGNLSA-N 253.371 0.527 0 40 CCAB Cc1ccc(Cl)cc1NC(=O)C[C@H](NCCN)C(=O)O 32559948 NGJAYMKVTCZPEU-NSHDSACASA-N 299.758 0.979 0 40 CCAB CC(=O)N1CCn2c(nnc2[C@@H]2CCCCN2C(C)=O)C1 72374014 YUPHLDVWWKAPND-LBPRGKRZSA-N 291.355 0.714 0 40 CCAB CCCCn1c(=O)[nH]c(C(=O)O)c(CN(CC)CC)c1=O 222652643 YVMUEZWHCYKAAB-UHFFFAOYSA-N 297.355 0.877 0 40 CCAB Cc1ccccc1OCCN(C)C(=O)[C@@H]1CNCCO1 43709934 XTVFPCHINMZVMD-AWEZNQCLSA-N 278.352 0.821 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(CCO)CC1 47916028 FLEJIURJXMPQJF-KBPBESRZSA-N 283.416 0.291 0 40 CCAB CO[C@H]1CO[C@]2(CCN(C(=O)c3ccno3)C2)C1 96072192 CRNFXFXCHFPWMI-BXKDBHETSA-N 252.270 0.695 0 40 CCAB Cc1ccc(NCc2cnc3n2CCNCC3)nn1 96059399 RWBNOZUSLPCQOG-UHFFFAOYSA-N 258.329 0.739 0 40 CCAB CN(C)Cc1cc(=O)n2c(n1)CN(CC1CC1)CCC2 96059569 PIXFVGJSOSDYPF-UHFFFAOYSA-N 276.384 0.921 0 40 CCAB COCCNC(=O)C(=O)NCc1cccc(C)c1 242774080 DTPNYZUYGRQICZ-UHFFFAOYSA-N 250.298 0.374 0 40 CCAB Nc1cccc([C@@H]2CN(Cc3cc[nH]n3)CCO2)n1 257205277 AYIOSGHLCMQHOV-LBPRGKRZSA-N 259.313 0.960 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCc2cn(C)nc2C)[C@H]1O 257330162 XNDHQSWAOSFHEP-YRGRVCCFSA-N 281.356 0.316 0 40 CCAB CCOc1nccn2c(CNC(=O)c3ccccn3)nnc12 253472087 IYKVPNIWEWXMAD-UHFFFAOYSA-N 298.306 0.848 0 40 CCAB CNC(=O)C[C@H]1CN(Cc2cccnc2)Cc2ccnn21 585112271 NZFVFDSDTFZNLP-AWEZNQCLSA-N 285.351 0.971 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)/C=C/CN(C)C)[C@H]1O 585290568 YKAYNPZIAGEJNA-LZIVANDPSA-N 270.373 0.491 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(C3CC3)on2)C1 96365160 NUKPGIRCBTVFLY-SECBINFHSA-N 284.337 0.811 0 40 CCAB Cc1cncc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 302102530 LWDVQWXZFYNJLZ-CYBMUJFWSA-N 290.367 0.860 0 40 CCAB CCNC(=O)N1CCCSC[C@H]1CN1CCOCC1 90609199 HOPKJGQDCYWTJY-GFCCVEGCSA-N 287.429 0.856 0 40 CCAB O=C1CN(C(=O)c2cc[nH]c(=O)c2)[C@H]2CCCC[C@H]2N1 98020277 YNYSMAAWNMMTBO-MNOVXSKESA-N 275.308 0.258 0 40 CCAB CN1CCN(C(=O)N2CCc3ncncc3C2)CC1 575606464 KFFFRMYKFAVPOQ-UHFFFAOYSA-N 261.329 0.202 0 40 CCAB CN1OC2(CCN(Cc3cnc[nH]3)CC2)CC1=O 1549162278 OWSBGIKWJJJBGR-UHFFFAOYSA-N 250.302 0.538 0 40 CCAB O=C1c2ccccc2C(=O)N1OCCOCCO 164728885 ZCMQVTBCWMEJCS-UHFFFAOYSA-N 251.238 0.223 0 40 CCAB Cc1cnc(C(=O)NCc2nc(-c3cccnc3)n[nH]2)cn1 19239003 XDCJCSALRAIDJN-UHFFFAOYSA-N 295.306 0.895 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)ncn2C 19718362 FRPAFECUJLHWBW-LBPRGKRZSA-N 286.335 0.924 0 40 CCAB COCC(=O)N1CCC[C@@H](Oc2cncc(OC)n2)C1 225497300 PLBREEZFOADEAV-SNVBAGLBSA-N 281.312 0.501 0 40 CCAB Cc1cc(C)n(CCNC(=O)NC2CCOCC2)n1 225554679 CPAPXTLRHKVOQV-UHFFFAOYSA-N 266.345 0.978 0 40 CCAB Cn1ncnc1CN1CCO[C@@H](C(=O)N2CCCCC2)C1 1888901022 IMAPSGMTJUBSIB-GFCCVEGCSA-N 293.371 0.028 0 40 CCAB Cc1ncnc(N2CCO[C@H](C(=O)NC3CC3)C2)c1C 1889065485 YQKRLSJJLXIGHP-LBPRGKRZSA-N 276.340 0.577 0 40 CCAB Cc1nccnc1N1CCC[C@@H](NS(=O)(=O)C2CC2)C1 1889098691 RSBMWSZDSNTICZ-LLVKDONJSA-N 296.396 0.836 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)C3CC3)C[C@@H]21 2037983655 BKWXNZQCUVXBMX-QWRGUYRKSA-N 252.314 0.102 0 40 CCAB CCCC[C@@H](C(N)=O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100088941 WTSQKRDNWNFDJU-UHFZAUJKSA-N 276.336 0.838 0 40 CCAB O=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)C2(F)CC2)O1 1565550213 USSIRWNKRGTPIF-IJLUTSLNSA-N 296.342 0.773 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)[C@@H](O)[C@H]23)cc1 100223983 NWHLNXDPGKNJEM-GOCOPAARSA-N 277.276 0.530 0 40 CCAB Cc1nnsc1C(=O)N1CCC[C@H](C(=O)O)C1 20250300 PSANJMRIORRZPE-ZETCQYMHSA-N 255.299 0.783 0 40 CCAB Cc1csc(=O)n1CCC(=O)N1CCO[C@H](C)C1 40477931 DLICXDSIRJHXKW-SNVBAGLBSA-N 270.354 0.856 0 40 CCAB O=C(CN1CSCC1=O)NCc1cccs1 40457619 SASSBNLZAIEHKP-UHFFFAOYSA-N 256.352 0.897 0 40 CCAB CCn1cnnc1CNC(=O)[C@H]1COc2ccccc2O1 40535100 FTNFYMRIMTUIJM-GFCCVEGCSA-N 288.307 0.754 0 40 CCAB CCS(=O)(=O)NCCN1CCc2ccccc2C1 45713318 DGHBTEYQFKKUCP-UHFFFAOYSA-N 268.382 0.984 0 40 CCAB COCCNC(=O)CSc1nnc(C2CC2)o1 7988436 QCMWNGALWFTKPE-UHFFFAOYSA-N 257.315 0.802 0 40 CCAB CC1=NN(c2ccccc2)C(=O)[C@@H]1S(=O)(=O)O 102580787 ARQAQKSMMROSJC-SECBINFHSA-N 254.267 0.666 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NCCc1cnn(C)c1 46463947 SOYISDZJLJXLGG-NSHDSACASA-N 276.344 0.547 0 40 CCAB Cn1nc(C(=O)N2CCOCC2)cc1C(F)(F)F 2770984 ULHPQPCESUCEOD-UHFFFAOYSA-N 263.219 0.911 0 40 CCAB COc1ccc(CCNC(=O)N2C[C@@H]3C[C@@H]2C(=O)O3)cc1 101453403 AIPSIUYVRHZSLF-QWHCGFSZSA-N 290.319 0.947 0 40 CCAB C[C@@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 9358714 QEDGSRCMIJUGBU-MXWKQRLJSA-N 261.325 0.141 0 40 CCAB Cn1cncc1CN[C@@H]1CCCN(c2cccnn2)C1 105904931 FAFBWEFDQIOHBK-GFCCVEGCSA-N 272.356 0.969 0 40 CCAB CCn1cnnc1CNC(=O)NC1CCC(O)CC1 47633825 VBRRKMPTWAMDQT-UHFFFAOYSA-N 267.333 0.401 0 40 CCAB Cn1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cn1 25306326 HDSUKVQXYIUIMR-UHFFFAOYSA-N 297.318 0.848 0 40 CCAB CNc1nc([C@H]2CCCNC2)nc2c1CN(C)CC2 35605797 FKANRKASGAGNSW-JTQLQIEISA-N 261.373 0.973 0 40 CCAB O=C(CN1CSCC1=O)NCc1ccccn1 45050706 BDOFVRWUSGQJRH-UHFFFAOYSA-N 251.311 0.231 0 40 CCAB COC(=O)CNC(=O)COC(=O)c1cccs1 3309954 VDFWGYBLHDHFJO-UHFFFAOYSA-N 257.267 0.194 0 40 CCAB C[C@@H]1CN(C(=O)c2ccc3c(c2)OCC(=O)N3)CCO1 13017734 WIWZLVAVTBSJQM-SECBINFHSA-N 276.292 0.878 0 40 CCAB COc1ccc(CCN2CNC(=S)NC2)cc1OC 20444290 RXKHPCHVBJYTQT-UHFFFAOYSA-N 281.381 0.941 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCCN1C)n1cncn1 69616288 IOACFDHGGRTJQV-FRRDWIJNSA-N 277.372 0.924 0 40 CCAB COCCNC(=O)CN1CCC[C@@H]1[C@H]1CCCN1C(C)=O 69738772 BURNCEMTUVQYIB-ZIAGYGMSSA-N 297.399 0.224 0 40 CCAB CC[C@@H](C)NC(=O)N(CCN(C)C)CCN(C)C 69971620 LBAOUEPJMNHXIY-GFCCVEGCSA-N 258.410 0.920 0 40 CCAB CC(=O)N1CCC[C@@]2(C1)CN(C(=O)[C@H]1CCCO1)CCO2 63527715 GATRCBHPOVCPCS-UKRRQHHQSA-N 296.367 0.405 0 40 CCAB Cc1cnn(C2CN(CC(=O)NCc3ccccn3)C2)c1 71876854 CLJYWDIOKICDKF-UHFFFAOYSA-N 285.351 0.760 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)c1sccc1-n1cnnn1 89938292 UDGXNZCIKFNOQO-SECBINFHSA-N 292.368 0.500 0 40 CCAB NC(=O)c1ccc(NC(=O)c2cncc(F)c2)cn1 97021911 ZSIDXYHPWAXHSC-UHFFFAOYSA-N 260.228 0.967 0 40 CCAB CC[C@H](C(=O)N[C@H](CO)CC(C)C)N1CCCC1=O 95441768 BIZNFCDBPBVCOI-NWDGAFQWSA-N 270.373 0.911 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1C[C@@H]1c1ccc(F)c(F)c1 78998439 CIXCNWUGOGGIPB-SFYZADRCSA-N 294.261 0.796 0 40 CCAB COCc1nccc([C@H]2CCCN([C@@H](C)C(N)=O)C2)n1 89369045 UDWZIAWTHRMJEU-QWRGUYRKSA-N 278.356 0.676 0 40 CCAB COCCOc1ccccc1CNC(=O)[C@H]1CNC(=O)N1 89420220 OIZIEGASWXPADE-LLVKDONJSA-N 293.323 0.009 0 40 CCAB CCc1nnc(NC(=O)CCS(C)(=O)=O)s1 32788446 KOGMWIINBCJPSR-UHFFFAOYSA-N 263.344 0.474 0 40 CCAB CC(C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 30751244 BXRMBDMBFZGOLY-GFCCVEGCSA-N 298.364 0.738 0 40 CCAB CS(=O)(=O)N1CC(C(=O)NCCOc2ccccc2)C1 70817942 VJGAPIVQHUYMKK-UHFFFAOYSA-N 298.364 0.073 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CO 218467625 LZNHYMKJECPUMQ-WOPDTQHZSA-N 289.784 0.930 0 40 CCAB COc1ccc(NC(=O)CN(C)CC(N)=O)c(OC)c1 40119080 PVCJBOJQGKGLED-UHFFFAOYSA-N 281.312 0.059 0 40 CCAB O=C(NCCC1=CN=C(O)N[C@H]1O)Nc1ccccc1 225222054 KDCQBIIXXYPVRG-NSHDSACASA-N 276.296 0.918 0 40 CCAB Cc1ccn(CC(=O)Nc2nc(C)nn2C)c(=O)c1 192575526 ZFVNFUQSYZJJQH-UHFFFAOYSA-N 261.285 0.232 0 40 CCAB CS(=O)(=O)NC(=O)CCNC(=O)C[C@H]1C=CCCC1 193009277 QENCNCIAZVSVOG-JTQLQIEISA-N 288.369 0.315 0 40 CCAB O=C1C[C@H](CNC(=O)c2cc3c([nH]2)CCCC3)CN1 334014617 YALMHYXNXGECFF-VIFPVBQESA-N 261.325 0.759 0 40 CCAB O=C(O)CCc1nnc2c(=O)n(-c3ccccc3)ccn12 96517204 OUBJXLFYZWEXOC-UHFFFAOYSA-N 284.275 0.897 0 40 CCAB Cc1cc2c(c(=O)[nH]1)[C@@H](c1cnn(C)c1)CC(=O)O2 95475257 SUTRWFLEJGVWIL-SECBINFHSA-N 259.265 0.858 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccccc1F 96525242 OTOXCZPXHIRPDD-MNOVXSKESA-N 261.318 0.621 0 40 CCAB CS(=O)(=O)N1CCC2(CC1)C(=O)N[C@H]2c1ccccc1 96080430 XOHBSITTWFAEGY-LBPRGKRZSA-N 294.376 0.899 0 40 CCAB COCCNc1ccc2nnc(CCC(=O)O)n2n1 96113699 KJYMPIUDRWMZKV-UHFFFAOYSA-N 265.273 0.200 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C(=O)O)[C@]1(C2)NC(=O)NC1=O 242649039 RSJPSPKKGXUXPE-HQDFOZKBSA-N 252.270 0.476 0 40 CCAB O=C(CO[C@@H]1CNCc2cccn2C1)N1CCCC1 247744203 QFITZNMPAFXVLR-CYBMUJFWSA-N 263.341 0.599 0 40 CCAB Cc1cccc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1 257233371 GPAAOOCZSXZGHL-JSGCOSHPSA-N 262.309 0.756 0 40 CCAB CCc1cc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)on1 257304766 SNCBUYGWTNRYDW-NQBHXWOUSA-N 290.323 0.928 0 40 CCAB NC(=O)c1cc(Cc2ccc(O)c(C(N)=O)c2)ccc1O 255190619 YJBLMFDCNHHDMZ-UHFFFAOYSA-N 286.287 0.886 0 40 CCAB Cc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2N(C)C)n1 604382617 UZBFIVXMWNTFKB-AAVRWANBSA-N 265.357 0.247 0 40 CCAB biogenic,in-vitro O=C(NCCN1C(=O)c2cccnc2C1=O)c1ccno1 390830006 ICBSLHOYJXJVFS-UHFFFAOYSA-N 286.247 0.096 0 40 CCAB CO[C@H]1CSC2(C1)CN(S(=O)(=O)C(C)C)C2 575402878 DMWRUQQFJAVDMN-SECBINFHSA-N 265.400 0.931 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(c2nc(C)cc(C)n2)C1 585275580 GXQYXWUNCGVGII-HNNXBMFYSA-N 292.383 0.951 0 40 CCAB NC(=O)CCN1CCO[C@](CO)(Cc2ccc(F)cc2)C1 585269348 PYCIXAVEXVYCDR-OAHLLOKOSA-N 296.342 0.307 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ncccn1 5605205 WHFZYDKUFROWRU-RGOKHQFPSA-N 259.265 0.938 0 40 CCAB CCn1c(=O)[nH]c(=O)c2c(C(=O)O)cc(C(C)C)nc21 11567490 MJKPBWIDJWASIC-UHFFFAOYSA-N 277.280 0.926 0 40 CCAB C[C@H]1CC(=O)c2cnc(NS(C)(=O)=O)nc2C1 13636342 BSNHKEJXXNQXHY-ZCFIWIBFSA-N 255.299 0.613 0 40 CCAB Cc1cc(C)n(CCNC(=O)c2cnn(C)c2C)n1 19574284 MQQXSOLPAYIELM-UHFFFAOYSA-N 261.329 0.972 0 40 CCAB CO[C@]1(CNC(=O)NC2CCOCC2)CCSC1 225558102 BYHHAXWZYVXBMU-LBPRGKRZSA-N 274.386 0.987 0 40 CCAB CCCC(=O)NC(=S)N1CCC(C(=O)O)CC1 226346187 XEFRQDPQEAWJDT-UHFFFAOYSA-N 258.343 0.984 0 40 CCAB O=C(COc1ccc(F)cc1)N[C@H]1CCS(=O)(=O)C1 4504812 XXDHBWYSWRGVGY-JTQLQIEISA-N 287.312 0.508 0 40 CCAB Cc1nccc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1 1888849421 OYHRTQMMKBEFME-UHFFFAOYSA-N 296.396 0.645 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)c3cc(C4CC4)on3)C[C@@H]2C1 1614928213 AXIAQFVFWXSSCK-SMDDNHRTSA-N 291.351 0.955 0 40 CCAB CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]1O2 1565545179 BDRULBZFRSDQTF-SDDRHHMPSA-N 298.358 0.877 0 40 CCAB Fc1ccccc1-c1nnn(CCCc2nnn[nH]2)n1 10336984 DIIHQVLLUMYMOG-UHFFFAOYSA-N 274.263 0.625 0 40 CCAB Fc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1 11920067 ASOGYLOWVPKLOR-UHFFFAOYSA-N 299.313 0.759 0 40 CCAB O=C1CC[C@@H](N2C(=O)c3ccnc(Cl)c3C2=O)C(=O)N1 1988182110 MAGGTMIXVLLSPH-ZCFIWIBFSA-N 293.666 0.136 0 40 CCAB O=C(N[C@H]1CCCN(CCC2OCCO2)C1)C1CC1 2086868949 HCGXOJPJBKVTBM-LBPRGKRZSA-N 268.357 0.740 0 40 CCAB O=C1NCCN1C(=O)N1CCC[C@@H](Oc2cccnn2)C1 225457842 LSGYNXDTTQKZKQ-SNVBAGLBSA-N 291.311 0.465 0 40 CCAB O=C(NCCn1nc2c(cc1=O)CCCC2)c1cccnc1 575618508 ILDBLJDVQCQZJG-UHFFFAOYSA-N 298.346 0.947 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ccccn1 45675371 WOCOAYFZRIXESK-VIFPVBQESA-N 269.326 0.638 0 40 CCAB CS(=O)(=O)N1CCN(c2cccc(Cl)n2)CC1 20405493 OMAJYNXJIBUEGR-UHFFFAOYSA-N 275.761 0.817 0 40 CCAB COC[C@H](C)N(C)C(=O)Cn1ncc2ccccc2c1=O 40553976 JYQGLIVTHCYWNJ-NSHDSACASA-N 289.335 0.890 0 40 CCAB CCc1noc(CC)c1CNC(=O)NCC[S@@](C)=O 83817452 PXQRJUIPTPIADT-IBGZPJMESA-N 287.385 0.977 0 40 CCAB Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](C)O)c1 3072929 RVPMKPBORXXRGX-JTQLQIEISA-N 250.298 0.739 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@H]2CC=CCC2)C1 29193826 MVBKPZZUOWMORO-NWDGAFQWSA-N 286.397 0.883 0 40 CCAB CCC(=O)Nn1cnc2c(cnn2C(C)(C)C)c1=O 10034277 CZLCIZPROJSXHL-UHFFFAOYSA-N 263.301 0.828 0 40 CCAB Cc1nc(CCNC(=O)[C@@H](C)n2cncn2)cs1 29782864 XJSREYSDQJDCMS-MRVPVSSYSA-N 265.342 0.963 0 40 CCAB O=C(NC[C@@H]1CCCO1)N1CCC2(C1)OCCO2 71920322 GVQVVGLAJPHCFZ-JTQLQIEISA-N 256.302 0.324 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@H]1CCCN(c2cnccn2)C1 29752879 DJAYGWSPKZOFBB-QWHCGFSZSA-N 290.367 0.988 0 40 CCAB CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 32920060 SDGVGTAZQNSMND-UHFFFAOYSA-N 298.320 0.276 0 40 CCAB C[C@@H]1CN(CC(=O)NC(=O)NCc2ccco2)C[C@@H](C)O1 21821983 RWPKLHMFFWEHLC-GHMZBOCLSA-N 295.339 0.715 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccncc2)C1 41673407 TYAWPNASZQVTSR-NSHDSACASA-N 297.380 0.483 0 40 CCAB C[C@H](NC(=O)Nc1nncs1)c1nncn1C 46964623 OJFZMKNQOMCHSO-YFKPBYRVSA-N 253.291 0.549 0 40 CCAB Cc1cccc(S(=O)(=O)N2CCNC[C@@H]2C)c1 54371867 NJLGPPKDAPGRHJ-NSHDSACASA-N 254.355 0.977 0 40 CCAB COc1ccc(C(C)=O)cc1CC(=O)N1CCNC(=O)C1 23419978 KKSBWVOZLCQSST-UHFFFAOYSA-N 290.319 0.399 0 40 CCAB Cc1nn(C)c(C)c1CNC(=O)c1c(C(=O)O)cnn1C 12357947 WRTOHSIUPRGBHQ-UHFFFAOYSA-N 291.311 0.399 0 40 CCAB CNC(=O)NC(=O)Cn1cccc(C(F)(F)F)c1=O 24988388 LFVMRDOXBFWBFG-UHFFFAOYSA-N 277.202 0.323 0 40 CCAB COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c1 100179193 UKBDXPSZFQKEHF-ZDEQEGDKSA-N 299.282 0.916 0 40 CCAB C[C@H]1c2cccn2CCN1CC(=O)N[C@H](C)C(=O)N(C)C 108482870 GIGSVJGXLFTMON-NEPJUHHUSA-N 292.383 0.458 0 40 CCAB CCOC(=O)C1=C(CN2C[C@H](C)OC[C@@H]2C)NC(=O)NC1 27644446 ZBUXMWFSHDLJFY-UWVGGRQHSA-N 297.355 0.226 0 40 CCAB Cc1nnc(NC(=O)NCCc2cnn(C)c2)s1 44971174 VNHKYAFQSCWDMR-UHFFFAOYSA-N 266.330 0.944 0 40 CCAB CCn1c(CNC(=O)COCC(=O)O)nc2ccccc21 44980403 WRTNAZFRVIHWBM-UHFFFAOYSA-N 291.307 0.774 0 40 CCAB COc1ccc(CCNC(=O)Cc2nnn[nH]2)cc1 16749951 RSMLXHMIIMLWDQ-UHFFFAOYSA-N 261.285 0.110 0 40 CCAB Cc1ccc(CC(=O)N(C2CC2)[C@@H]2CC(=O)NC2=O)cc1 69351567 PHEVJEPVGSJEGU-CYBMUJFWSA-N 286.331 0.944 0 40 CCAB COc1ccc(C(=O)NCCN2CCOCC2)cn1 49031764 XMKMNSDZIWTJAC-UHFFFAOYSA-N 265.313 0.152 0 40 CCAB CC(=O)N1CCN(c2ccc3nccnc3n2)CC1 63507758 TYHABTGOSGLVLG-UHFFFAOYSA-N 257.297 0.693 0 40 CCAB CCc1noc(CN2CCC[C@@H]2Cn2cncn2)n1 69512648 RVWKDWSMHZSBGJ-SNVBAGLBSA-N 262.317 0.888 0 40 CCAB CN(Cc1ccco1)C(=O)CN[C@H]1CCc2ncnn2C1 69879479 CSULGTUCFYRKPJ-NSHDSACASA-N 289.339 0.434 0 40 CCAB CC(C)Cc1c[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C 26421495 NWVIVVYVVXWSKF-UHFFFAOYSA-N 263.297 0.124 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]1 7118700 WPMGWNMQNYLKGF-SNVBAGLBSA-N 298.364 0.043 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(c2cc(C)ncn2)C1 92700391 IMLXZQZOFXEJHX-SNVBAGLBSA-N 270.358 0.303 0 40 CCAB Nc1ncnc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n1 22607150 ZAQUYKKYSGAECX-ZJUUUORDSA-N 284.323 0.239 0 40 CCAB O=C(O)c1nccnc1C(=O)Nc1nncs1 71279809 SLUBAHXXGBNWGM-UHFFFAOYSA-N 251.227 0.279 0 40 CCAB Cc1cc(NC(=O)c2cccc(-n3ccnn3)c2)nc(=O)[nH]1 96007609 XQVSGDLXOOUGPM-UHFFFAOYSA-N 296.290 0.911 0 40 CCAB Cn1nc(C(=O)NCCc2ccc(F)cc2)ccc1=O 9457457 PQECLXORVVYMGL-UHFFFAOYSA-N 275.283 0.892 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)[C@@H](C)OCC2CC2)CC1 71871380 TYMJMGSBZFQWJW-VXGBXAGGSA-N 270.373 0.327 0 40 CCAB COC[C@H](C)N1CCN(C(=O)[C@@H](C)CC(=O)OC)CC1 79101779 XTHQDUIIHRPCBJ-RYUDHWBXSA-N 286.372 0.365 0 40 CCAB CN1C(=O)CO[C@H]2CN(C(=O)c3ccccc3)C[C@H]21 67897595 RIQQZEDGZCWTSP-NEPJUHHUSA-N 260.293 0.368 0 40 CCAB biogenic,in-vitro O=C(NCC[C@H]1CNCc2ccnn21)c1cnccn1 306142233 WUESIMHIVZIJSP-JTQLQIEISA-N 272.312 0.138 0 40 CCAB CC(=O)Nc1cc2c(cc1C(=O)O)n(C)c(=O)n2C 39389366 VLXCZRRKYVWQOH-UHFFFAOYSA-N 263.253 0.534 0 40 CCAB CCN(C(=O)CN)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 79390848 SYRZVUDDGJEZBD-SNVBAGLBSA-N 271.361 0.803 0 40 CCAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)N(C)CC(=O)NC(C)(C)C 32914256 GUQFEANDGHQLGB-QWRGUYRKSA-N 297.399 0.522 0 40 CCAB CNCC(=O)N[C@@H]1CCCN(C(=O)c2cccs2)C1 71405604 AEGOSWRWUMMBPH-SNVBAGLBSA-N 281.381 0.688 0 40 CCAB COc1ccc(-c2noc(CNC(=O)CCN)n2)cc1 72220480 HIEJCBUCUNXAAO-UHFFFAOYSA-N 276.296 0.710 0 40 CCAB COCCNC(=O)N[C@@H]1CC[C@H]2OCCO[C@@H]2C1 238856277 JZFXVZANKYSBPT-GMTAPVOTSA-N 258.318 0.269 0 40 CCAB Cn1cc(S(=O)(=O)N2CCC(n3nccn3)CC2)cn1 238851866 JLYURZJMXGYPEX-UHFFFAOYSA-N 296.356 0.037 0 40 CCAB O=C(Cn1cccn1)N1CC[C@@H](Oc2cccnn2)C1 225413881 YPKIPWAESJVWRB-LLVKDONJSA-N 273.296 0.353 0 40 CCAB Cc1nn(C)c(C)c1CCNC(=O)N[C@@H](C)C(=O)N(C)C 191895092 XYXDSGGRCFRUMV-JTQLQIEISA-N 295.387 0.355 0 40 CCAB O=C(O)c1nn(-c2cccc(F)c2)c(=O)cc1O 82415000 DQFHGWGYSJFRHZ-UHFFFAOYSA-N 250.185 0.775 0 40 CCAB CN1C[C@@H](c2nc[nH]n2)c2cc(C(=O)NCCO)ccc21 96156330 VMCINJVJIOBIGM-LLVKDONJSA-N 287.323 0.109 0 40 CCAB COCCO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1 96063747 GHCJNXJJPVZIMW-UONOGXRCSA-N 294.399 0.342 0 40 CCAB COC[C@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O 252515188 HUWOEIJRDUXSEU-XQQFMLRXSA-N 299.348 0.270 0 40 CCAB CCC(=O)N1CCC[C@H](Cc2cc(C(N)=O)ncn2)C1 257329294 XJFGLRCVHJBFNZ-SNVBAGLBSA-N 276.340 0.767 0 40 CCAB Cc1nc(O)cc([C@@H]2CN(C(=O)CCC(=O)O)CCO2)n1 257265671 LZURKLKCEHCDCO-JTQLQIEISA-N 295.295 0.255 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C2CCOCC2)C1 257286614 PMFRMOOYDDLLPL-SNVBAGLBSA-N 299.396 0.782 0 40 CCAB CN(C)C[C@@H]1CCn2nccc2CN1Cc1cnn(C)c1 585098371 XEHGKUDYGWVHHY-AWEZNQCLSA-N 288.399 0.953 0 40 CCAB c1nc2nc3c(c(N4CCNCC4)n2n1)CCCC3 5000458 KQEBBKIXFWJHCT-UHFFFAOYSA-N 258.329 0.413 0 40 CCAB O=C(Cn1nc(-c2ccco2)oc1=O)NCC1CC1 43752557 JEQOUTPEUHDETE-UHFFFAOYSA-N 263.253 0.623 0 40 CCAB CCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 44168904 ATFNYTMEOCLMPS-IIRVCBMXSA-N 280.386 0.100 0 40 CCAB in-vitro CC(C)n1cc(N)c(C(=O)NC[C@@H]2CCCO2)n1 685936689 QHCQWXHLJAESKP-VIFPVBQESA-N 252.318 0.955 0 40 CCAB COCCNC(=O)N1CCN(CC(=O)c2ccco2)CC1 44214082 ABWXUWOZYOFMRY-UHFFFAOYSA-N 295.339 0.436 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)C[C@@H](C)n2cccc2)CC1 70040412 KOCIGYCPAAIYRZ-ZIAGYGMSSA-N 279.384 0.964 0 40 CCAB COc1ccccc1OCC(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468908 VAROYCQZDRZOCD-GRYCIOLGSA-N 295.335 0.322 0 40 CCAB CC[C@H](O)CN1CCC[C@H](CNS(=O)(=O)C(C)C)C1 95415717 PAPKRQQBMRRNGU-OLZOCXBDSA-N 292.445 0.797 0 40 CCAB C[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)CCS1(=O)=O 95960631 XCTPZYOOEXUNRN-SECBINFHSA-N 293.348 0.822 0 40 CCAB OC[C@]1(Cc2cccc(F)c2)CN(C2COC2)CCO1 1615154275 GQHCWEPAOPOHKG-HNNXBMFYSA-N 281.327 0.830 0 40 CCAB COCCCNC(=S)N[C@]1(C)CCS(=O)(=O)C1 6784638 LBMILQFGAKZXRU-SNVBAGLBSA-N 280.415 0.064 0 40 CCAB O[C@@H]1OC[C@@H](COc2ccc(Cl)cc2)O[C@H]1O 5568026 LSPAYTALJNMWKD-GMTAPVOTSA-N 260.673 0.771 0 40 CCAB CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@]12O 248331108 GRRDEVSJWVNFRW-FOOGCRFISA-N 280.320 0.587 0 40 CCAB biogenic,in-vitro Cn1ncnc1CN1CCC(COc2ncccn2)CC1 1775995733 GRDQKYGEYWQVQL-UHFFFAOYSA-N 288.355 0.896 0 40 CCAB O=C([C@H]1CSCN1)N1CCC[C@H](N2CCCC2)C1 37824201 CIICEYLCUVWXAP-NWDGAFQWSA-N 269.414 0.736 0 40 CCAB CN(C)S(=O)(=O)N(C)C[C@H]1COc2ccccc2O1 27975469 AMRBQRBYWISDGT-JTQLQIEISA-N 286.353 0.565 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1Cc1nc(C2CC2)no1 29434804 XSVWQFQIBFVGAA-JTQLQIEISA-N 264.329 1.000 0 40 CCAB COC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 488904 NSUAJMBIBIXWTK-MCYUEQNJSA-N 289.287 0.735 0 40 CCAB biogenic COc1ncccc1CNC(=O)c1ccc[nH]c1=O 31321436 CGZINDBGNAERCY-UHFFFAOYSA-N 259.265 0.709 0 40 CCAB COC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 525451 YFEVISBLYMKCHH-YNEHKIRRSA-N 278.352 0.275 0 40 CCAB CN(CC(=O)N[C@@H]1CCOc2ccccc21)S(C)(=O)=O 40508496 GAJBWRQUJHPGPI-LLVKDONJSA-N 298.364 0.518 0 40 CCAB O=C1CN([C@H](C(=O)O)c2c[nH]c3ccccc23)CCN1 20739627 NXESXALNYQEVBT-ZDUSSCGKSA-N 273.292 0.725 0 40 CCAB O=CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1 10282674 KVZMJSKMFXUOLI-DUXPYHPUSA-N 288.303 0.729 0 40 CCAB O=C1CN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CCN1 32820558 WIOVGSQIAYIFLI-NSHDSACASA-N 280.711 0.602 0 40 CCAB Cc1noc(C)c1CN1CCC[C@@H](NS(C)(=O)=O)C1 32916287 ZZDMMYAQNKVIDV-LLVKDONJSA-N 287.385 0.805 0 40 CCAB O=C(CNC(=O)c1ccc(Cl)cc1)O[C@@H]1CCOC1=O 2657367 WBRBEMHUPSMHGJ-SNVBAGLBSA-N 297.694 0.929 0 40 CCAB COC[C@@H](C)NC(=O)c1cccc(-n2cnnn2)c1 23157411 GECWFOUPDVYQQC-SECBINFHSA-N 261.285 0.427 0 40 CCAB CCOc1ncccc1CNC(=O)[C@@H]1CCC(=O)NC1 61407454 CMHYKUCRECDHAX-SNVBAGLBSA-N 277.324 0.623 0 40 CCAB NC(=O)CN1CCN(C(=O)CCc2ccc(F)cc2)CC1 54482314 XXBGQIGQPSXXKQ-UHFFFAOYSA-N 293.342 0.388 0 40 CCAB O=C([C@@H]1COCCO1)N1CCC[C@@H]1C1CCNCC1 55298508 YCOIFKMRQVEGBO-OLZOCXBDSA-N 268.357 0.392 0 40 CCAB COCCN1CCN(c2ncnc3[nH]ncc23)CC1 12556919 MQIRWJAZGAJYQY-UHFFFAOYSA-N 262.317 0.121 0 40 CCAB COc1cc(CN[C@H](C)C(=O)O)ccc1OCCO 62718101 UBLKOGOWVNCXQX-SECBINFHSA-N 269.297 0.629 0 40 CCAB CSc1ccc(S(=O)(=O)N(C)CC(N)=O)cc1 64596143 KPEHGWZTMDUTOV-UHFFFAOYSA-N 274.367 0.514 0 40 CCAB C[C@H](O)CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O 2130472 FNGXLBKYPYFMCC-ONGXEEELSA-N 266.297 0.362 0 40 CCAB biogenic O=CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 5569982 IRJXXJRNJVPONF-UHFFFAOYSA-N 288.756 0.803 0 40 CCAB CN(C)C(=O)CNC(=O)c1cnc(-c2ccccc2)nc1 66895928 ZOKWEZIQMBWTTP-UHFFFAOYSA-N 284.319 0.962 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1CNC[C@H]2OCC[C@H]21 306131511 KHACBDHSXXKJBJ-YNEHKIRRSA-N 261.325 0.322 0 40 CCAB CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)o2)C1=O 72067807 RFBHPZREQPNLHQ-ZDUSSCGKSA-N 279.296 0.491 0 40 CCAB COC[C@H](O)CNC(=O)CCc1cccc(OC)c1 71265846 NLEIEPGMOUYTPK-GFCCVEGCSA-N 267.325 0.751 0 40 CCAB C[C@@H]1CCC[C@H](NC(=O)Cn2nc(O)ccc2=O)C1 89923082 CEMGFUGMMUQZBL-ZJUUUORDSA-N 265.313 0.644 0 40 CCAB O=C1CN(NC(=O)Nc2ccc(F)cc2F)C(=O)N1 96997152 QTOPEZVYAZPPRT-UHFFFAOYSA-N 270.195 0.553 0 40 CCAB Cn1cnc2c1CCN(C[C@H](O)Cn1cccn1)C2 71878937 VZQJOIZMWUSXNQ-NSHDSACASA-N 261.329 0.036 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 76406675 KYIHZOJOZLVYDR-MRVPVSSYSA-N 270.310 0.137 0 40 CCAB COC[C@H](NC(=O)c1coc2ccccc12)C(N)=O 89386087 MFVKMPSGTYKLBT-JTQLQIEISA-N 262.265 0.663 0 40 CCAB N[C@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218003502 AGLJVKUFPAMEFM-WCBMZHEXSA-N 275.713 0.668 0 40 CCAB CC(=O)N1CCN(CC(N)=O)[C@H](c2ccccc2)C1 72366595 XVCJTRXHZJQFAZ-ZDUSSCGKSA-N 261.325 0.377 0 40 CCAB O=C(CC[C@@H]1NC(=O)NC1=O)NCCc1ccccc1 31971003 RDWXPQUGLILCTP-NSHDSACASA-N 275.308 0.334 0 40 CCAB Cc1nn(C)cc1CN1C[C@H]2C[C@@H](O)CN2C[C@@H]1C 72397611 CGUUGCLTYQVKAY-ZLKJLUDKSA-N 264.373 0.368 0 40 CCAB Cc1nn(C)c2cn([C@@H](C)C(=O)NC[C@@H]3CCCO3)nc12 41124251 GUTMHDZJQSBHMD-QWRGUYRKSA-N 291.355 0.934 0 40 CCAB Cc1nnn2c1CO[C@H](CNCc1nccn1C)C2 96199144 MORBHUIMSJAGIM-SNVBAGLBSA-N 262.317 0.009 0 40 CCAB O=C(O)/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)O 82067979 OQGKOQBYSJCHHV-GFVADAIESA-N 263.249 0.439 0 40 CCAB biogenic CNC(=O)[C@@H]1CN(C(=O)CC2=CCCCC2)CCO1 96500898 BFEAHTBJUCQMNI-LBPRGKRZSA-N 266.341 0.850 0 40 CCAB Cc1ccc([C@H](N)c2n[nH]c(Cn3cncn3)n2)cc1 95534114 LKMAZECZIYHXCW-LBPRGKRZSA-N 269.312 0.801 0 40 CCAB CCCn1c([S@](=O)C[C@H]2CCCCO2)n[nH]c1=O 96452439 LAJZDARDCQIJBY-LZVRBXCZSA-N 273.358 0.658 0 40 CCAB CC(C)[C@H]1CN(C(=O)Cn2cnnn2)CCS1 96432277 HVVQDBLBUQOWRC-SECBINFHSA-N 255.347 0.273 0 40 CCAB COC(=O)C[C@@H](c1cnn(C)c1)c1c(O)n[nH]c1C 95474974 CMLHCDXSDTYRNZ-VIFPVBQESA-N 264.285 0.852 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(N)cc1 96525197 UXLMRMIQXRVDMT-QWRGUYRKSA-N 258.343 0.064 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)C2CC=CC2)Cc2ccnn21 247967029 SOXQXNJVJRSQHA-LBPRGKRZSA-N 274.324 0.479 0 40 CCAB Cc1cc(CN2Cc3cncn3[C@H](C(=O)N(C)C)C2)no1 248007696 OWKVMJSRWVMQBV-ZDUSSCGKSA-N 289.339 0.825 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2cc(C)on2)CCN(C(C)=O)C1 257288833 PVWZVEFNCIPCLY-GFCCVEGCSA-N 294.355 0.009 0 40 CCAB NCCC(=O)NC[C@H]1CCCCN1Cc1cc[nH]n1 261677452 ABUGAVAQXFGNMR-GFCCVEGCSA-N 265.361 0.229 0 40 CCAB O=C(C1CC1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 96124223 ABNNFFKKLOULBZ-UHFFFAOYSA-N 299.338 0.116 0 40 CCAB O=C1[C@@H]2[C@H](O)CS[C@H]2C(=O)N1Cc1ccccc1 409433252 ZHWUKIOSLLVMAW-GMTAPVOTSA-N 263.318 0.648 0 40 CCAB CC[C@H](C)[C@@H](NC(=O)c1ccc(=O)n(C)c1)C(=O)OC 84721499 SCZUJHCPEPQVOB-JOYOIKCWSA-N 280.324 0.703 0 40 CCAB C[C@H](C(=O)N1CCCCCC1)N1CCN(CCO)CC1 89420142 FWOOZCSCMXVZLE-CQSZACIVSA-N 283.416 0.387 0 40 CCAB COCC(=O)NCc1nnnn1C1CCCCC1 10594118 ZSKIACULAOIMLU-UHFFFAOYSA-N 253.306 0.441 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/c2ccc3c(c2)OCO3)C1=O 5018722 KFDYUESLZFFWDP-FPYGCLRLSA-N 290.231 0.393 0 40 CCAB COc1cc(Nc2cn[nH]c(=O)n2)c(C(=O)O)cc1OC 11991004 LYJHFIKNRCGMFJ-UHFFFAOYSA-N 292.251 0.624 0 40 CCAB CCS(=O)(=O)N1CCc2cc(C(N)=O)ccc21 13610063 ZKJFTJYFBXJQRV-UHFFFAOYSA-N 254.311 0.498 0 40 CCAB Cn1ccc(NC(=O)CN2CCC[C@@H]2Cn2cccn2)n1 19658886 XTFCRCKTZOHWPO-GFCCVEGCSA-N 288.355 0.720 0 40 CCAB Cn1cc(C(=O)NC[C@@](C)(O)CCc2ccccc2)nn1 206707762 QTHBFLDHTXABGL-HNNXBMFYSA-N 288.351 0.929 0 40 CCAB CN(C)C(=O)CNS(=O)(=O)c1cccc(Cl)c1 8516467 JZGNYHPVVWRRIV-UHFFFAOYSA-N 276.745 0.707 0 40 CCAB Cc1cnc(N2CC[C@@H](N(C)S(=O)(=O)C3CC3)C2)nc1 1888844390 YBVMAFOGZWHQCN-LLVKDONJSA-N 296.396 0.788 0 40 CCAB O=C1CC[C@@H](c2nc(CNC(=O)C3CCCC3)no2)N1 1775963987 MRJVKGJEWGCNTA-VIFPVBQESA-N 278.312 0.827 0 40 CCAB biogenic,in-vitro O=C1NC[C@H]2CN(Cc3ccc(Cl)cc3)CCN2C1=O 79023233 PQFFPVDEXMBXBG-LBPRGKRZSA-N 293.754 0.483 0 40 CCAB O=C1CNC(=S)N1Cc1ccc2c(c1)OCO2 4940183 SFGWBEDVLGLWFP-UHFFFAOYSA-N 250.279 0.632 0 40 CCAB CCOC(=O)C(=O)N1CCC(Cn2ccnc2)CC1 62017577 PLVFHMDFCAGMKR-UHFFFAOYSA-N 265.313 0.685 0 40 CCAB COc1ccc(F)cc1C(=O)N[C@H]1CCS(=O)(=O)C1 40488077 QCQIPOAHCSBPQU-VIFPVBQESA-N 287.312 0.751 0 40 CCAB CCOc1ncccc1NC(=O)[C@@H]1CCS(=O)(=O)C1 40513575 DBFVKQIEXMRYMO-SECBINFHSA-N 284.337 0.854 0 40 CCAB Cc1c(Br)c(C(=O)N2CCOCC2)nn1C 2763274 MHLBCEKWGIDQSA-UHFFFAOYSA-N 288.145 0.963 0 40 CCAB CCO[P@@](=O)(NC=S)NC(=S)N1CC1 6350806 KFEWGIGEWVRFCK-LBPRGKRZSA-N 253.289 0.868 0 40 CCAB CON(C)C(=O)[C@H]1CCCN(c2cnccn2)C1 32778279 VRTDSZREPSTRDP-JTQLQIEISA-N 250.302 0.713 0 40 CCAB CN(C)c1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cn1 37435278 XSHFHTYTYLKXNL-SNVBAGLBSA-N 263.297 0.837 0 40 CCAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCOCC1 23381558 QKPHIHMNJXMDHJ-UHFFFAOYSA-N 281.356 0.921 0 40 CCAB CCN1CCN(CCNC(=O)c2cc(C)no2)CC1 42590820 KIBSVPGRIICXSK-UHFFFAOYSA-N 266.345 0.350 0 40 CCAB O=C(CS(=O)(=O)c1ccccn1)NC[C@H]1CCCO1 47620878 XYTCCORQVFALIS-SNVBAGLBSA-N 284.337 0.151 0 40 CCAB Cc1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)no1 47665957 SUJNBBBDHQDNGF-UHFFFAOYSA-N 287.341 0.137 0 40 CCAB CCOC(=O)C1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1 35175015 ODGLKXSPXNXHJN-UHFFFAOYSA-N 295.339 0.396 0 40 CCAB Cc1csc(NC(=O)CN2CCC[C@@H]2C(=O)O)n1 35303338 GDJGHCLSZJLZAY-MRVPVSSYSA-N 269.326 0.939 0 40 CCAB CC(=O)NCCNC(=O)N[C@@H]1CCOc2ccccc21 47799324 XBFGKXWXVMTVCB-GFCCVEGCSA-N 277.324 0.946 0 40 CCAB CC(C)(C)OC(=O)NCCNC(=O)NC[C@@H]1CCCO1 58017774 FMTCUUPTKSTMKF-JTQLQIEISA-N 287.360 0.989 0 40 CCAB COC(=O)CN(C)c1nc2ccc(C)cn2c(=O)c1C=O 44980242 LHRSYFAEUYLCTB-UHFFFAOYSA-N 289.291 0.425 0 40 CCAB COC(=O)C(C)(C)NS(=O)(=O)c1ncn(C)c1Cl 37986096 SUOXHNFIDFRXQL-UHFFFAOYSA-N 295.748 0.303 0 40 CCAB Cc1cnc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)s1 48300150 HETMSAAUWYUHJE-UHFFFAOYSA-N 294.336 0.708 0 40 CCAB CS(=O)(=O)c1ccc(N2CCC2)c(S(C)(=O)=O)c1 48601369 JGQVKMMRLUZFFG-UHFFFAOYSA-N 289.378 0.704 0 40 CCAB NC[C@@H]1CN(C(=O)[C@@H]2COc3ccccc32)CCO1 70389436 AKHMRRZHDUYLRO-ZYHUDNBSSA-N 262.309 0.349 0 40 CCAB C[C@H](NC(=O)NCCCn1cncn1)[C@@H]1CCCO1 65587093 ZXRKULHMPLSHOM-QWRGUYRKSA-N 267.333 0.535 0 40 CCAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 4671352 FOHSNFBJZWGBMS-OXMRFTEPSA-N 253.254 0.014 0 40 CCAB Cc1cc(C)n(C2CN(Cc3nnnn3C3CC3)C2)n1 69876145 CVJJSRAGCFAJDK-UHFFFAOYSA-N 273.344 0.878 0 40 CCAB CCN1CN2C(=O)N[C@@H]3[C@H]2N(C1)C(=O)N3C1CCCCC1 15080714 PDHBYQZYNASDMN-NWDGAFQWSA-N 293.371 0.985 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)O)CC1 15442072 ZLNADSVMXTWJPD-UHFFFAOYSA-N 286.328 0.931 0 40 CCAB in-vitro O=c1[nH]c2nc(NCc3ccccc3)[nH]c(=O)c2[nH]1 60148384 YSRRMBQOSRQZJT-UHFFFAOYSA-N 257.253 0.552 0 40 CCAB Cc1nc2n(n1)C[C@H](Nc1cncc(-n3cccn3)n1)CC2 71874932 SPRFGWYSUOHAKH-LLVKDONJSA-N 296.338 0.989 0 40 CCAB O=C(Cc1cccc(O)c1)N[C@H]1CCN(C2CC2)C1=O 89780622 KFMUTPGRIJWRIE-ZDUSSCGKSA-N 274.320 0.814 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)CCc1cnn(C)c1)C2 97198372 KPPLXJOMVSFEQJ-CYBMUJFWSA-N 287.367 0.989 0 40 CCAB COCn1cnc2c(nnn2-c2ccccc2)c1=O 72312960 VJJMEASSKWIXKG-UHFFFAOYSA-N 257.253 0.581 0 40 CCAB Cc1cc(F)c(S(=O)(=O)NCCCN)cc1F 97229287 ZJAQPEWGXYRPLO-UHFFFAOYSA-N 264.297 0.900 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)CCn2cncn2)no1 76043650 PHCHTUJWJHMQND-JTQLQIEISA-N 276.300 0.723 0 40 CCAB COCC[C@@H](NC(=O)COc1cc(C)ccc1C)C(N)=O 95463322 PBQWIQYRPYGWLD-GFCCVEGCSA-N 294.351 0.689 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@@H](N)C2)c(C)c1 76407535 PDZGLXAYSJFMAR-SNVBAGLBSA-N 270.354 0.725 0 40 CCAB O=C(CN1CCN(CCO)CC1)N1CCc2ccccc21 85433829 ONRWIOGQYUXDKR-UHFFFAOYSA-N 289.379 0.186 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2ccc(N(C)C)nc2)CC1 75131227 ZZHVHZNPDLMIBF-GFCCVEGCSA-N 292.383 0.286 0 40 CCAB CC[C@H]1C[C@@H](C(=O)NC(C)(C)CC(N)=O)CCO1 184607067 SJQMZKLWKIGHGF-UWVGGRQHSA-N 256.346 0.962 0 40 CCAB CC(C)[C@H](N)C(=O)N(C)CC(=O)c1nccs1 79436362 BBGPSECKOGTZDG-VIFPVBQESA-N 255.343 0.768 0 40 CCAB CCN(C(=O)CN)[C@H]1CCN(C(=O)OC(C)(C)C)C1 79390850 SYRZVUDDGJEZBD-JTQLQIEISA-N 271.361 0.803 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 74256341 UYDCRNHLCFHHFR-BDAKNGLRSA-N 258.318 0.445 0 40 CCAB COC[C@@](C)(O)CNC(=O)NCc1ccccc1 69916307 YJPUNNRPEQGDNU-ZDUSSCGKSA-N 252.314 0.883 0 40 CCAB CSc1nccnc1CN(C(=O)CN)C(C)C 79435488 YJTLOMOSBIBRFR-UHFFFAOYSA-N 254.359 0.894 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CN 218614248 YWTDIBYTBKXINR-UTUOFQBUSA-N 272.345 0.382 0 40 CCAB O=C1CCC[C@@H]1n1ccc2c(cnc3ncnn32)c1=O 30874247 CXCKSMOJNLBJMZ-JTQLQIEISA-N 269.264 0.733 0 40 CCAB CCCC(=O)NCC(=O)Nc1cnc(N2CCCC2)nc1 224278755 IUZPGQKPILPWOD-UHFFFAOYSA-N 291.355 0.932 0 40 CCAB COC(=O)N1CCN(CCNC(=O)C(C)(C)C)CC1 44227109 HVOOCOBGFOTQBL-UHFFFAOYSA-N 271.361 0.533 0 40 CCAB Cc1nc2n(n1)C[C@H](CC(=O)Nc1ccccn1)C(=O)N2 40386820 ZQEWBZGAZQUZTJ-VIFPVBQESA-N 286.295 0.579 0 40 CCAB CCOc1ccc(N2CC[C@@H](CN)S2(=O)=O)cc1 222541791 XPQSJNQCYCWPLD-LBPRGKRZSA-N 270.354 0.953 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC3(C2)OCC3=O)cc1 95627043 NPOYWVKVPMQCQU-UHFFFAOYSA-N 267.306 0.337 0 40 CCAB COc1cc(C(=O)N[C@@H](C)CCn2cncn2)on1 96502627 VCSDQDLRARKLBA-QMMMGPOBSA-N 265.273 0.483 0 40 CCAB CCOc1nc(N2CC(O)C2)ncc1Br 95410483 YVLKNZXYIHQQIK-UHFFFAOYSA-N 274.118 0.819 0 40 CCAB C[C@@H]1CN(C)[C@H](C)C[C@@H]1NC[C@H]1CC[C@H](C(=O)N(C)C)O1 245338799 OOYKXOOZFXQUPT-ARILJUKYSA-N 297.443 0.941 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(CO)C(=O)O 242687689 UQGNWCSPJPFFII-BZPMIXESSA-N 298.360 0.959 0 40 CCAB CN(C)c1nccnc1[C@@H]1CN(c2cnccn2)CCO1 257227137 FNWIYMDYJPIKCB-NSHDSACASA-N 286.339 0.911 0 40 CCAB O=C(Cn1ccnc1)N1CCOC[C@H]1c1ccn[nH]1 257255993 KJRMMQFENGQUDR-NSHDSACASA-N 261.285 0.206 0 40 CCAB O=C(CN1CCC[C@H](Cc2ccn[nH]2)C1)N1CCOCC1 257237597 HHEPOCDNLVIJJL-CYBMUJFWSA-N 292.383 0.523 0 40 CCAB CC(=O)N1CCC[C@@]2(C)[C@H]1CCCN2C(=O)CN(C)C 257297665 RIJBQOUEKKRFNO-HIFRSBDPSA-N 281.400 0.940 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2cccn2C)CCO1 257340005 ZECQKAUQEPHRSU-ZDUSSCGKSA-N 265.313 0.002 0 40 CCAB CN(C)C[C@]1(O)CCCN(C(=O)c2ncc[nH]2)CC1 257212684 CENFPLIJDMJNLY-ZDUSSCGKSA-N 266.345 0.329 0 40 CCAB O=C(Nc1cn[nH]c1)[C@H]1CN(c2ccc(F)cc2)CCN1 257208308 BLOVVDURCKYTRT-CYBMUJFWSA-N 289.314 0.966 0 40 CCAB CC(=O)N[C@H](C(=O)NCc1nnc2n1CCC2)C(C)C 54888673 KFAGCXJJGVDVMQ-LBPRGKRZSA-N 279.344 0.001 0 40 CCAB OCCCN(CCO)c1ncc(Br)cn1 96427257 JHOOJAOSCKUYIW-UHFFFAOYSA-N 276.134 0.420 0 40 CCAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CC1 12737107 ZDUXELYHSUQDRY-UHFFFAOYSA-N 284.337 0.482 0 40 CCAB CC(C)[C@@H](C(N)=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 5368564 JQPCUQINUOOTDL-HWUMTFDVSA-N 264.325 0.527 0 40 CCAB CCOC(=O)c1cnc2c(C(=O)OCC)cnn2c1O 12847680 NLLHQKODMYGQDF-UHFFFAOYSA-N 279.252 0.788 0 40 CCAB Cn1c(=O)c2c(NCc3ccccn3)ccnc2n(C)c1=O 22767812 JOEDHMGXVTUNFU-UHFFFAOYSA-N 297.318 0.639 0 40 CCAB Cc1nc(=N[C@H]2CCN(C3CCOCC3)C2)s[nH]1 1889061948 DKSKEFHJGJZSPK-JTQLQIEISA-N 268.386 0.934 0 40 CCAB COc1ccc(C[C@H](O)CN2CCOCC2)cc1 22027634 HHRLBIOIDVVGOR-ZDUSSCGKSA-N 251.326 0.931 0 40 CCAB in-vitro Cc1cc(C)c(OCC(=O)N2CCNC(=O)C2)c(C)c1 23418454 CZMWZQNUQLEOCW-UHFFFAOYSA-N 276.336 0.949 0 40 CCAB COCC(=O)N1CCN(c2ccccc2OC)CC1 28250686 FTLGGBPYGOUFIB-UHFFFAOYSA-N 264.325 0.990 0 40 CCAB O=C(c1cnco1)N1CC[C@@H]2C[C@]21C(=O)N1CCCC1 2056225177 GCOJHVWFOMGPJZ-QMTHXVAHSA-N 275.308 0.902 0 40 CCAB O=C(c1cncnc1)N1CC[C@H]2C[C@@]21C(=O)N1CCCC1 2056225417 VIKJHUZUGSZXRR-WFASDCNBSA-N 286.335 0.704 0 40 CCAB CCN1C[C@@]2(CCCCN2C(=O)c2ncn(C)n2)CC1=O 1614933122 FWMCCBURJXOGFR-CQSZACIVSA-N 291.355 0.432 0 40 CCAB COCc1cnc2n1CCN(C(=O)[C@@H]1CCOC1)[C@@H]2C 1565552537 ZBBRCMVLEOAZCU-GHMZBOCLSA-N 279.340 0.969 0 40 CCAB CN(C)Cc1cnc2n1CCN(C(=O)C1CC(O)C1)CC2 1565542027 CZXWLCISCXYFNL-UHFFFAOYSA-N 292.383 0.100 0 40 CCAB O=C(C[C@H](NCCO)C(=O)O)Nc1cccc(Cl)c1 4279990 WHEKRKDIHSRVNE-JTQLQIEISA-N 286.715 0.704 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)c1cocn1 2055731629 PBGIXLDZWHBJEO-ZETCQYMHSA-N 263.253 0.442 0 40 CCAB Cc1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)on1 40473664 HAQQDXCIWJPDMN-MRVPVSSYSA-N 258.299 0.242 0 40 CCAB Cn1cc(S(=O)(=O)NCCc2ccccn2)cn1 40527989 FMDJLDXGZBRUOL-UHFFFAOYSA-N 266.326 0.336 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@@H](C)C2)cc1C(N)=O 40511334 AAMFBESVHXPVDI-JTQLQIEISA-N 298.364 0.503 0 40 CCAB CCn1cc(CNC(=O)c2nc3ncccn3n2)c(C)n1 2808294 KDJJIAOOKBMKQX-UHFFFAOYSA-N 285.311 0.579 0 40 CCAB CCOC(=O)C[C@@H](C)c1c(C)n(C)c(=O)n(C)c1=O 3846641 IXKSZGHMDSCBKC-MRVPVSSYSA-N 268.313 0.449 0 40 CCAB O=C(O)[C@@H]1Cc2cc3c(cc2[C@H](O)[C@H]1CO)OCO3 4777626 LVPGPUWXJZOKGE-PTRXPTGYSA-N 266.249 0.314 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1[C@@H]1CCCS1(=O)=O 106209082 YCHBXRLOROHSSC-SSRBZLIGSA-N 281.333 0.328 0 40 CCAB O=C(NCCc1ccc(Cl)cc1)c1cc(=O)[nH]c(=O)[nH]1 2620794 DPVLXVLRAGRPNB-UHFFFAOYSA-N 293.710 0.689 0 40 CCAB C[C@@H](NC1=CS(=O)(=O)c2ccccc21)C(=O)O 100758292 CACKTIFCEGFVLH-SSDOTTSWSA-N 253.279 0.835 0 40 CCAB COc1ccc(-n2ncc3c(=N)n(N)cnc32)c(C)c1 103707203 RRCMKWNJAZOSLZ-UHFFFAOYSA-N 270.296 0.732 0 40 CCAB Cc1cnc(C(=O)NC[C@@H](C)N2CCOCC2)cn1 29958205 YNLGDIBHDZABDK-LLVKDONJSA-N 264.329 0.236 0 40 CCAB COCCCNC(=O)C(=O)NCc1ccccc1OC 9994231 ZVCQUAWHFCXBHG-UHFFFAOYSA-N 280.324 0.464 0 40 CCAB C[S@@](=O)(=S)OCCCCO[S@](C)(=O)=S 114096999 BURADZLAAPREQO-KBPBESRZSA-N 278.442 0.382 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@H]2O[C@H]1[C@@H]1[C@@H]3CC[C@H](O3)[C@H]21 104044109 WTLDTKSKWKRNQO-UJSGZMHRSA-N 280.276 0.204 0 40 CCAB O=C1NC(=O)[C@H](CC(=O)N2CCc3sccc3C2)N1 42850265 SNWIGXUSTJIMDD-QMMMGPOBSA-N 279.321 0.231 0 40 CCAB CN(C)Cc1ccccc1CNC(=O)[C@@H]1COCCO1 47953846 SWAAUNOCFBTSBC-AWEZNQCLSA-N 278.352 0.780 0 40 CCAB CCc1nnc(CN2CCO[C@H](CN(C)C)C2)n1C 105924307 UQILXOYZTDZSCQ-LLVKDONJSA-N 267.377 0.140 0 40 CCAB CS(=O)(=O)Nc1cccc(C(=O)NC[C@H]2CCCO2)c1 10112704 CYNIZXVGQGDKSD-GFCCVEGCSA-N 298.364 0.967 0 40 CCAB CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 22264975 BQAXHBKIOAXGEB-SSDOTTSWSA-N 276.745 0.753 0 40 CCAB CN(Cc1ccccc1)C(=O)Cn1ccc(=O)[nH]c1=O 12977703 FLQSJUKNTUCMRM-UHFFFAOYSA-N 273.292 0.195 0 40 CCAB COC(=O)CNC(=O)COc1cc(C)cc(C)c1 12924801 FPKHASOFAAMMLM-UHFFFAOYSA-N 251.282 0.971 0 40 CCAB CCN(CCCNC(=O)NC1CC1)S(C)(=O)=O 48844749 XPGLPQZAEXLNON-UHFFFAOYSA-N 263.363 0.120 0 40 CCAB COCCn1cc(NC(=O)N2CCC[C@H](O)C2)cn1 65415548 ZQQQQULHZXAZAH-NSHDSACASA-N 268.317 0.518 0 40 CCAB CC(=O)N1CCN(C(=O)NCCCn2cccn2)CC1 65554529 GUKSHLHEDTZFIV-UHFFFAOYSA-N 279.344 0.147 0 40 CCAB C[C@@H](CNC(=O)c1cn(C)cn1)CN1CCOCC1 178244837 PRLKIAFKQORRDJ-NSHDSACASA-N 266.345 0.118 0 40 CCAB CCn1cc([C@@H]2NC(=S)NC(C)=C2C(N)=O)cn1 6637174 FHXPZCMGUCDTPL-VIFPVBQESA-N 265.342 0.181 0 40 CCAB CCN(CC(=O)Nc1ccc(OC)cc1)[C@@H](C)C(N)=O 7290666 GWUKSBIWMAZQJS-JTQLQIEISA-N 279.340 0.829 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@H]2CCOC2)c(=O)[nH]1 84072685 GBDIXHCTFQHQTE-JTQLQIEISA-N 250.298 0.644 0 40 CCAB CC[C@H](C(N)=O)N1CCC[C@@H]1[C@@H]1CCCN1C(C)=O 72268563 LNAPRRBTQWBTNU-FRRDWIJNSA-N 267.373 0.726 0 40 CCAB Cc1nc(CNC(=O)c2cnn(-c3ccccc3)n2)n[nH]1 72281096 CPJUJQWMWFEOPV-UHFFFAOYSA-N 283.295 0.624 0 40 CCAB O=C(NCC1CC1)[C@H]1COCC(=O)N1Cc1ccccc1 89834801 IAIHQULBHSDVLC-CQSZACIVSA-N 288.347 0.940 0 40 CCAB CC1(COC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)COC1 84673695 PVHVSFBLUKGOKS-LLVKDONJSA-N 267.325 0.825 0 40 CCAB CN(CCCNS(C)(=O)=O)C[C@H]1CCCCO1 89346018 VRMJLUHNUFLMCY-LLVKDONJSA-N 264.391 0.427 0 40 CCAB COC(=O)[C@H](C)CNS(=O)(=O)N1CCC[C@H](C)C1 79112599 WVPNNCKHYYEEIT-VHSXEESVSA-N 278.374 0.362 0 40 CCAB CCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 37022933 AZVYDUCSRJXXKH-UHFFFAOYSA-N 263.340 0.388 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(CN)CN 218425723 KLWMZUQHDSPGOA-NEPJUHHUSA-N 286.372 0.630 0 40 CCAB O=C(/C=C/c1ccoc1)N[C@H](Cc1cnc[nH]1)C(=O)O 36692418 UNAMZFSMAXSMHH-FMBMQGQPSA-N 275.264 0.828 0 40 CCAB O=C(CCc1ccc2c(c1)CCO2)Nc1nn[nH]n1 79501489 LGVDYIRIFAGMDV-UHFFFAOYSA-N 259.269 0.706 0 40 CCAB CNC(=O)[C@]1(C)CCCN(Cc2nccn2C)C1 72368043 PZRTXAPCVQXNOG-CYBMUJFWSA-N 250.346 0.768 0 40 CCAB Nc1nn(CCO)cc1I 72339447 IZPSHPSRYZNCOZ-UHFFFAOYSA-N 253.043 0.062 0 40 CCAB Cc1noc(CN2CCN(C(=O)C3CC3)CC2)n1 44897026 MUOQPQSTRSKMBV-UHFFFAOYSA-N 250.302 0.432 0 40 CCAB CC(C)(C)OC(=O)NC1CCC(NC(=O)CN)CC1 83318333 OJSHJRFALFBYCL-UHFFFAOYSA-N 271.361 0.897 0 40 CCAB O=C1CC(N[C@@H]2CCS(=O)(=O)C2)=NN1c1ccccc1 40177523 OURLHXLIUCKCBN-SNVBAGLBSA-N 293.348 0.514 0 40 CCAB CCNS(=O)(=O)NC[C@@H](OC)c1ccccc1 96428730 MVZQIGURDHPNAI-LLVKDONJSA-N 258.343 0.818 0 40 CCAB CC(=O)N1C[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1 96108134 ZMUPFBFOPBCWOE-LSDHHAIUSA-N 275.352 0.761 0 40 CCAB c1cnc(OC2CCN(CCN3CCOCC3)CC2)cn1 330192849 NYCVBMSDEXXCOX-UHFFFAOYSA-N 292.383 0.652 0 40 CCAB CCCCOCC(=O)N1CCN(c2nccn2C)CC1 96436932 KOHSXTVHCYQHIO-UHFFFAOYSA-N 280.372 0.885 0 40 CCAB O=C(c1csnn1)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CC1 96081302 YMJJLCVLWCGKEQ-MNOVXSKESA-N 292.364 0.764 0 40 CCAB COCCn1cc2c(n1)[C@H](CNC1CCOCC1)OCC2 97953874 FKZOCILFTBGOIX-AWEZNQCLSA-N 295.383 0.912 0 40 CCAB Cc1cc2nc([C@H]3CCCCN3CC(N)=O)cc(O)n2n1 257252420 JUSRTYYHXXMSJM-LLVKDONJSA-N 289.339 0.756 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)CCn2ccc(C)n2)[C@H]1O 257269323 MPMLTWITISRRFH-YRGRVCCFSA-N 281.356 0.626 0 40 CCAB Cc1ccnc([C@H]2CN(C(=O)c3nccn3C)CCO2)n1 257253192 JXXGDCDKAMZHQK-LLVKDONJSA-N 287.323 0.732 0 40 CCAB Cc1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)cn1 55312736 MPQBHXXLPKFNER-UHFFFAOYSA-N 297.380 0.544 0 40 CCAB CN1CCCNCCCN(C)CCCN(C)CCC1 68604581 OPCYULSZLPKMBH-UHFFFAOYSA-N 270.465 0.945 0 40 CCAB CN1CC[C@@H](C(=O)N2CCC[C@@H]2Cn2cccn2)CC1=O 69922780 ITYVZXKNTDEAOM-CHWSQXEVSA-N 290.367 0.743 0 40 CCAB CC(C)n1ccc(C(=O)N2CCO[C@H](C(=O)O)C2)n1 19746424 ZSSNWAJVCGZFCQ-JTQLQIEISA-N 267.285 0.390 0 40 CCAB O=C(NCC1(CO)CC1)[C@H]1CCCN(C(=O)C2CC2)C1 89598089 LBATZNLTTZNMMZ-LBPRGKRZSA-N 280.368 0.524 0 40 CCAB COC(=O)/C=c1/sc2n(c1=O)[C@@H](C)c1ccccc1N=2 5723605 XVZYOHGUODQRAW-LBTPYSACSA-N 288.328 0.737 0 40 CCAB COc1ccc2c(=O)c(NC(=O)NCCO)c[nH]c2c1 13566014 STNVBLFQYHCQKH-UHFFFAOYSA-N 277.280 0.651 0 40 CCAB CNC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC 13582744 JGKNLSKYFYUUSP-UHFFFAOYSA-N 272.326 0.451 0 40 CCAB CC(=O)OCC1=C(COC(C)=O)[C@H]2O[C@@H]1[C@@H]1OC(=O)O[C@@H]12 17003436 XFKUNVIPZIPLFU-BKUVIOGVSA-N 298.247 0.094 0 40 CCAB O=C(O)C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)O 17014293 IVDRKJRGJXBIDP-VIFPVBQESA-N 289.247 0.288 0 40 CCAB Cc1cc(S[C@@H]2CCOC2=O)n2ncnc2n1 19853495 AHHWEUNFAUMHNR-SSDOTTSWSA-N 250.283 0.840 0 40 CCAB COCCCNC(=O)c1c(O)n2cccc(C)c2nc1=O 164569011 FPNOLLWPBFFEEY-UHFFFAOYSA-N 291.307 0.475 0 40 CCAB O=C(Cc1cccnc1)N[C@H]1CCn2nccc2C1 390831213 QLUOTTSYDWDNRZ-LBPRGKRZSA-N 256.309 0.952 0 40 CCAB O=C(Nc1cccnc1)C1=NN(c2ccccc2)C(=O)CN1 32647316 DZAGGBGUUHZLAN-UHFFFAOYSA-N 295.302 0.970 0 40 CCAB C[C@@]1(C(=O)N2CCc3ccccc3C2)CNCCO1 257221233 DOBOMIRUWCKWKK-HNNXBMFYSA-N 260.337 0.950 0 40 CCAB CN(C)CCN1C[C@H]2CN(C(=O)c3cc[nH]c3)C[C@H]2C1=O 1565548496 ZNRCXWBYHIXCNJ-QWHCGFSZSA-N 290.367 0.107 0 40 CCAB COc1nn(C)c2c1CCN(C(=O)C1CC(O)C1)CC2 1565554201 UARVWCOXUOBDLH-UHFFFAOYSA-N 279.340 0.127 0 40 CCAB NC(=O)C1CCN(CC(=O)NC2CCCC2)CC1 8736507 SKCXYOSDZOXDQM-UHFFFAOYSA-N 253.346 0.243 0 40 CCAB Cc1cc(=O)n(C)c(=O)n1CC(=O)N1CCCCCC1 116654 SXHKSGXBIZPRTA-UHFFFAOYSA-N 279.340 0.258 0 40 CCAB O=C(CSCc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O 70138 GBLYQYKZZZNOMO-UHFFFAOYSA-N 291.332 0.935 0 40 CCAB Cn1c(=O)c(C(N)=S)cn(-c2ccccc2)c1=O 161431 NXNWXLLEARYNCZ-UHFFFAOYSA-N 261.306 0.170 0 40 CCAB CCCn1nnnc1NC(=S)NC(=O)c1ccco1 569497 REDGNIHRBZHCRF-UHFFFAOYSA-N 280.313 0.803 0 40 CCAB CCOC(=O)[C@@](C)(O)c1ccc(S(C)(=O)=O)cc1 50975238 AZJKMFZTYXNSBS-LBPRGKRZSA-N 272.322 0.861 0 40 CCAB in-vitro COC(=O)CC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 20446757 GQAZDFWLXJDAIJ-SNVBAGLBSA-N 276.292 0.562 0 40 CCAB Nc1cc(=O)[nH]c(=O)n1Cc1ccc(Cl)cc1 1452432 HGWQNUBKCNLWAI-UHFFFAOYSA-N 251.673 0.821 0 40 CCAB C[C@@H](Sc1nnc(-c2cnccn2)o1)C(N)=O 4890898 GFNKEFNPTZMKKM-RXMQYKEDSA-N 251.271 0.493 0 40 CCAB COc1ccc(C(=O)OCC(=O)N(C)C)c(OC)c1OC 6544173 IZGXIAYRRYJTBJ-UHFFFAOYSA-N 297.307 0.957 0 40 CCAB COCCN(C)S(=O)(=O)c1csc(C(N)=O)c1 6681463 AZRCDRLXJJCNHA-UHFFFAOYSA-N 278.355 0.114 0 40 CCAB CNC(=O)Oc1nc(O)ncc1I 8651619 LWCXSYRBKKCHBL-UHFFFAOYSA-N 295.036 0.505 0 40 CCAB CNC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382450 RNUIAKBDLYUVCR-KJPMQGKISA-N 262.309 0.318 0 40 CCAB CN1CCO[C@H](CNCc2c[nH]nc2-c2cccnc2)C1 105471318 VNBZKXMHJNDOEM-CQSZACIVSA-N 287.367 0.892 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)Nc1cccnc1 46481045 LCLDDQAZFWHNJU-LLVKDONJSA-N 264.329 0.924 0 40 CCAB O=C(O)CCCCn1c(=O)[nH]c2ccccc2c1=O 2952535 GZWWUAZOHDWGDJ-UHFFFAOYSA-N 262.265 0.945 0 40 CCAB CCc1ncncc1C(=O)N[C@@H]1CCCCNC1=O 56978713 ZTWSBKVDAPQOIM-LLVKDONJSA-N 262.313 0.438 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCc2sccc2C1 10106660 TVDBTDRPFLVJKZ-QMMMGPOBSA-N 267.354 0.950 0 40 CCAB C[C@@H](C(=O)NCc1cccnc1-n1cncn1)n1cncn1 44943173 VFNCFRBXCUQKAA-JTQLQIEISA-N 298.310 0.131 0 40 CCAB COCCn1nc(C(=O)N[C@H](C)[C@H]2CCCO2)ccc1=O 27881951 PFZCSTWTJIIPRC-ZYHUDNBSSA-N 295.339 0.187 0 40 CCAB COc1cc(CNCCC(=O)O)ccc1OCC(N)=O 62717915 DZSWCYISEPPAGW-UHFFFAOYSA-N 282.296 0.124 0 40 CCAB CCCN(CC(=O)O)CC(=O)N1C[C@H](C)O[C@H](C)C1 38021819 UBCPYZKLAVHVLN-PHIMTYICSA-N 272.345 0.419 0 40 CCAB CCNC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 3563792 MKYMSMLKIIOKQQ-ZANVPECISA-N 267.329 0.623 0 40 CCAB CS(=O)(=O)CCn1c(NCCO)nc2ccccc21 49001882 ATMWEQORQPQXOX-UHFFFAOYSA-N 283.353 0.485 0 40 CCAB CCN(CC)C(=O)CN1C(=O)NC2(CCSCC2)C1=O 69509949 LCSUUFHJHXCWNC-UHFFFAOYSA-N 299.396 0.672 0 40 CCAB CC(=O)O[C@H]1CS(=O)(=O)C[C@H]1Nc1ccccc1 4158907 DFVIWFVPNVODFO-NEPJUHHUSA-N 269.322 0.827 0 40 CCAB COC(=O)c1c(C)nn(CC(=O)NC(C)C)c1C 69616850 AQEIAEXOEKOTEX-UHFFFAOYSA-N 253.302 0.811 0 40 CCAB C[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1c[nH]cn1 70415115 CGGIUBVVINKHQE-IUCAKERBSA-N 258.347 0.300 0 40 CCAB CC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 4787697 WWFMGANDXNIBMN-AWEZNQCLSA-N 290.275 0.771 0 40 CCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)O 22214378 OGMBHZHYUKIGDU-JTQLQIEISA-N 286.353 0.877 0 40 CCAB CC(C)[C@@H](N)C(=O)N1CCN(c2ccccn2)CC1 19511385 BINRFTRIDDMNFX-CYBMUJFWSA-N 262.357 0.714 0 40 CCAB O=S1(=O)Nc2ccccc2CN1[C@H]1CCCNC1 83351180 HNWXPZGQJIPYCQ-NSHDSACASA-N 267.354 0.911 0 40 CCAB O[C@@H](CN1CCC[C@H]1Cn1cccn1)Cn1cccn1 71878593 NOCFNDYHVQQPLM-KBPBESRZSA-N 275.356 0.605 0 40 CCAB CO[C@H](C(=O)N1CCN(C[C@H](C)O)CC1)c1ccccc1 71871272 LHFRBMYRBIIGEG-ZFWWWQNUSA-N 292.379 0.899 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)Nc1ccc[nH]c1=O 72280697 CHUREFDKCZEHFD-UHFFFAOYSA-N 260.297 0.906 0 40 CCAB Cc1cc(NC(=O)CCNCCn2cccn2)no1 72254037 HGRODTYNYMKKTL-UHFFFAOYSA-N 263.301 0.798 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(Cc2ccnn2CC)C1 97051562 AKBOTQOBSDTRDV-GFCCVEGCSA-N 286.401 0.417 0 40 CCAB COC[C@@H](C)C(=O)NCc1nnc(C2CCC2)n1C 97378219 AJMFJQPRJOPMIJ-SECBINFHSA-N 266.345 0.981 0 40 CCAB Cn1ncc2c(N3CCN(CC(F)F)CC3)ncnc21 60874923 JJDRZDQAZFCQCL-UHFFFAOYSA-N 282.298 0.750 0 40 CCAB CCCCNc1ncc(CN[C@H](C(=O)O)[C@@H](C)O)cn1 218767298 DJIJAFKMVXJROD-KOLCDFICSA-N 282.344 0.612 0 40 CCAB CCCCCNS(=O)(=O)c1cc(C(N)=O)n(C)c1 32770508 OQWNVQNDCTURIO-UHFFFAOYSA-N 273.358 0.593 0 40 CCAB Cn1cccc(C(=O)NC[C@@H](O)Cc2ccccc2)c1=O 70639174 IWJPOFLVERVXLQ-ZDUSSCGKSA-N 286.331 0.719 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CCCC[C@H]1NC(=O)[C@H](C)N 79417812 CNTCBUPSOKVNGM-BIMULSAOSA-N 267.373 0.772 0 40 CCAB Nc1nccc([C@@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1 72367545 IGBSGJRHKWFOAX-JTQLQIEISA-N 294.340 0.308 0 40 CCAB CN1[C@H]2CC[C@@H]1CN(S(=O)(=O)N1CCCC1)CC2 74971158 RNZHSCNQCCKPJQ-NWDGAFQWSA-N 273.402 0.496 0 40 CCAB CN(C)S(=O)(=O)c1cccc(CCC(=O)O)c1 32110094 WWCOZXMAOXQCHL-UHFFFAOYSA-N 257.311 0.954 0 40 CCAB NC(=O)Cc1ccc(NC(=O)CN2CCCC2=O)cc1 46294962 OAYQJMRADDMGGV-UHFFFAOYSA-N 275.308 0.275 0 40 CCAB Nc1nnc(SCC(=O)Nc2cccnc2)[nH]1 225969785 IVJITSCMYRVDLC-UHFFFAOYSA-N 250.287 0.513 0 40 CCAB CCN(CC)CCNC(=O)c1nn(CC)cc1N 87874703 VXAKKGZDNHWCHM-UHFFFAOYSA-N 253.350 0.557 0 40 CCAB NCc1cc2c(nc1N1CCNC(=O)C1)CCCC2 43409491 HLUKRWOJSKYOFQ-UHFFFAOYSA-N 260.341 0.355 0 40 CCAB CS(=O)(=O)N[C@@H](CC(N)=O)c1ccc(Cl)cc1 225949600 SGUJWZCHLLRPDF-VIFPVBQESA-N 276.745 0.806 0 40 CCAB CC[C@@H](C)[C@](C)(O)CN=c1[nH]cncc1C(=O)O 519539159 GPTROXCLHRXAEP-PRHODGIISA-N 253.302 0.806 0 40 CCAB Cc1occc1C(=O)Nc1cn(C)c(=O)n(C)c1=O 96418377 LPGNRDGJNISFCV-UHFFFAOYSA-N 263.253 0.238 0 40 CCAB Cc1cc(C)c(C(=O)N2C[C@H](CO)OC[C@@H]2C)[nH]1 96486944 YUTSHXPHXNXWHG-WDEREUQCSA-N 252.314 0.853 0 40 CCAB C[C@@H](NC(=O)c1ccc(=O)[nH]c1)C(=O)NC(C)(C)C 49352095 GNQZTNHSEOYTKJ-MRVPVSSYSA-N 265.313 0.408 0 40 CCAB Cc1noc(C)c1CN1C[C@@H]2C[C@H](C1)CN2CCO 96252258 IBLYMPDTKVJDQK-OLZOCXBDSA-N 265.357 0.790 0 40 CCAB Cc1nc(C(=O)N2CCCC2)cc(N2CCC(O)CC2)n1 96182713 UBCKDFDRKBXIBY-UHFFFAOYSA-N 290.367 0.982 0 40 CCAB C[C@@]1(C(=O)NCCO)CC(c2cccc(F)c2)=NO1 96192959 DYWUXLPHCSICSV-ZDUSSCGKSA-N 266.272 0.817 0 40 CCAB CC[C@@H](c1ccccc1)S(=O)(=O)C[C@H](O)CO 96452965 AXCWOVDMYZGQKH-NEPJUHHUSA-N 258.339 0.906 0 40 CCAB O=C(NC1CC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 96245196 STDIDRLQUSBPTC-CABZTGNLSA-N 287.323 0.243 0 40 CCAB CN(C)[C@@H]1COC[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21 248021822 RKGXACZHTMUSSY-MELADBBJSA-N 264.373 0.429 0 40 CCAB O=C1CN(Cc2ccc(Br)o2)CCN1 276423931 ITHVREVWCANWSJ-UHFFFAOYSA-N 259.103 0.974 0 40 CCAB O=C(Nc1cc(-n2cncn2)ncn1)c1ccncc1 96025237 USQWKXOPYGMQTB-UHFFFAOYSA-N 267.252 0.705 0 40 CCAB CC(C)OCCCNC(=O)c1c(N)cnn1CCF 685936134 GMPRVLRSTJHSFS-UHFFFAOYSA-N 272.324 0.980 0 40 CCAB CC(=O)N1CCCN(C(=O)Cn2cc(C)cn2)CC1 55094184 VCKQANOGFNRYLF-UHFFFAOYSA-N 264.329 0.272 0 40 CCAB CCOCCN1CCC[C@@H](CNS(C)(=O)=O)C1 96421069 QOPJCUSTGTWKPJ-NSHDSACASA-N 264.391 0.284 0 40 CCAB Cc1nc(C)n(CCC(=O)N[C@H]2CCCOC2)n1 19286013 NGPFEIDHKRCNAI-NSHDSACASA-N 252.318 0.580 0 40 CCAB COc1ccc2c(c1)C(=O)[C@H](CO)[C@@H](C(=O)O)C2 5699022 GNQKOCHJWDIDOO-WDEREUQCSA-N 250.250 0.743 0 40 CCAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(C)CC1 19500624 JRXNPQAWVXIFLK-STQMWFEESA-N 294.403 0.551 0 40 CCAB Cc1oncc1C(=O)NCCn1ccn2nccc12 206748169 GQEWJLZBXORKDX-UHFFFAOYSA-N 259.269 0.862 0 40 CCAB CC[C@H](CO)NC(=O)c1c(O)nc2c(C)cccn2c1=O 9830116 ZURZCIYPLRFAFG-SECBINFHSA-N 291.307 0.209 0 40 CCAB CC1(C)OC[C@H]2O[C@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@H]2O1 1730012 FWCBATIDXGJRMF-ZWADGADFSA-N 274.269 0.469 0 40 CCAB Cc1cc(CN2CCO[C@@H](C(=O)NC3CC3)C2)on1 1889070794 ZOBPLZPWWVWDLD-GFCCVEGCSA-N 265.313 0.462 0 40 CCAB c1cnc2ncnc(N3CC(n4nccn4)C3)c2c1 1889139396 BLZYPSZZRCPINR-UHFFFAOYSA-N 253.269 0.678 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2CCCN(c3cnccn3)C2)CCO1 32803748 UEIDLIVAXKWVML-QWHCGFSZSA-N 290.367 0.940 0 40 CCAB COCCCNC(=O)c1ccc2c(c1)OCC(=O)N2 25045781 QEYPIQMXCNHLGZ-UHFFFAOYSA-N 264.281 0.784 0 40 CCAB O=C(N[C@@H]1CS[C@@H](CO)[C@@H]1O)c1ccccc1 36556800 WLVGJQLOEBBSPN-OUAUKWLOSA-N 253.323 0.254 0 40 CCAB COC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(O)c1 65614 PDEZJWFTRHIVNH-LLVKDONJSA-N 287.279 0.841 0 40 CCAB CCCNC(=O)[C@@H](C)NC(=O)c1cnn(C)c1C 40489393 ICPGZNXMGWHYQB-MRVPVSSYSA-N 252.318 0.373 0 40 CCAB c1n[nH]c(Sc2c3c(nc4ncnn24)CCC3)n1 156092 DQCJUFQCSUPEKD-UHFFFAOYSA-N 259.298 0.882 0 40 CCAB CCOC(=O)N[C@H]1CCCN(C(=O)c2cnccn2)C1 40539197 CGNYJHCOQDFAOL-JTQLQIEISA-N 278.312 0.827 0 40 CCAB O=C(Cn1ccccc1=O)NC[C@H]1Cc2ccccc2O1 40509987 MIKCDRIBLKIIRA-CYBMUJFWSA-N 284.315 0.968 0 40 CCAB Cn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O 1626792 YKNVKHAYVZQLNM-UHFFFAOYSA-N 263.278 0.670 0 40 CCAB C[C@H](CCc1ccccc1)N(C[C@H](O)CO)C[C@@H](O)CO 6201935 PDMNKRKXSRNWIZ-BMFZPTHFSA-N 297.395 0.016 0 40 CCAB CS(=O)(=O)N[C@H](CC(=O)O)c1ccc(F)cc1 41350019 ZUUUJMRPRIMTFK-SECBINFHSA-N 261.274 0.891 0 40 CCAB O=C(CC[C@H]1CCCO1)N[C@@H]1CCCCNC1=O 42480898 KERZDKZTVDYLNP-GHMZBOCLSA-N 254.330 0.731 0 40 CCAB Cc1cccc(OC[C@H](C)NC(=O)N2CCNC(=O)C2)c1 54610691 ZCMZUHJHBXIFMM-LBPRGKRZSA-N 291.351 0.904 0 40 CCAB CCCNC(=O)C1CCN(C(=O)[C@@H](C)OC)CC1 55116575 PCVIXPCJOFWOBH-SNVBAGLBSA-N 256.346 0.786 0 40 CCAB Cc1c(CCO)c(=O)[nH]n1C(=O)c1c(F)cccc1F 1390476 QEJGOCHENXCWKJ-UHFFFAOYSA-N 282.246 0.986 0 40 CCAB CC(C)CNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 103066629 CVWGROKVWOZOST-PHIMTYICSA-N 266.341 0.934 0 40 CCAB O=C1C[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]2CO[C@H]1O2 102981512 HLBLGOMMRKHUJC-UDZFHETQSA-N 273.244 0.366 0 40 CCAB C[C@@H](NC(N)=O)C(=O)Nc1ccc(N2CCCC2)nc1 44895463 JZHSOPYEYQPYDU-SECBINFHSA-N 277.328 0.677 0 40 CCAB CCCN1CCN(C(=O)c2ccc(=O)n(CCC)n2)CC1 44867696 OYBRYUVEFKKHQP-UHFFFAOYSA-N 292.383 0.821 0 40 CCAB COc1ccc2c(c1OC)C(=O)O[C@@H]2NC(=O)NCCO 2151203 NGFHGMLQMWARQC-NSHDSACASA-N 296.279 0.164 0 40 CCAB biogenic CCc1sc(C(=O)OCC(=O)NC(N)=O)cc1C 10667340 XCKCHEUHOXMUFQ-UHFFFAOYSA-N 270.310 0.971 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)C2(N)CCCC2)C1 37815314 JGTYGKUFFQYJHP-LLVKDONJSA-N 253.346 0.385 0 40 CCAB COc1cccc(C(=O)O[C@@H](C)C(N)=O)c1OC 3385179 NCWCCTSWGSZTDX-ZETCQYMHSA-N 253.254 0.734 0 40 CCAB CC(C)(C)NC(=O)CSc1n[nH]c(=O)n1C1CC1 8212924 XMUCRWATYUOPRQ-UHFFFAOYSA-N 270.358 0.913 0 40 CCAB COC[C@@H](C)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 3444329 SGAORDJJSLHKDE-SNVBAGLBSA-N 297.355 0.392 0 40 CCAB O=C(O)[C@@H]1CCN(C2=NS(=O)(=O)c3ccccc32)C1 62133166 DIMUJPMWCNNFRY-MRVPVSSYSA-N 280.305 0.542 0 40 CCAB CSCC[C@@H](Nc1ncnc2[nH]cnc12)C(=O)O 17299778 UGFXVFBUWNUQKH-ZCFIWIBFSA-N 267.314 0.971 0 40 CCAB COC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[C@H](O)C1 78217505 DGGYHHOCKGUOEI-QPUJVOFHSA-N 259.302 0.968 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)c2cc3c(s2)CCC3)CCO1 65174993 FQGVYOBWVQUOMV-VIFPVBQESA-N 280.349 0.563 0 40 CCAB Cc1cc(C)n(C[C@@H](C)CNC(=O)C2=NNC(=O)CC2)n1 65608184 HAASQIFPUAYOEW-VIFPVBQESA-N 291.355 0.518 0 40 CCAB Cn1cc(CNC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cn1 15933529 COVARFDIDWNVSA-GHMZBOCLSA-N 265.313 0.927 0 40 CCAB C[C@H]1CC[C@@H](C(N)=O)CN1S(=O)(=O)c1cccnc1 72002535 DZJUYXFFYVWHSF-VHSXEESVSA-N 283.353 0.356 0 40 CCAB COc1ncccc1CNC(=O)N1CCN(C(C)=O)CC1 89954505 UFMNQENOMVOXSR-UHFFFAOYSA-N 292.339 0.464 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)NC[C@@H]1CCOC1 89904390 YFICGKZHHHMRHA-MNOVXSKESA-N 252.318 0.607 0 40 CCAB O=S(=O)(C[C@@H]1CCCO1)N1CCN2CCC[C@H]2C1 72277712 IZLHPCVBWSHTJT-RYUDHWBXSA-N 274.386 0.275 0 40 CCAB CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 38832169 VFQWEIMXFJXCOT-NSHDSACASA-N 284.337 0.350 0 40 CCAB O=C(COc1ncccn1)N=c1[nH]c2ccccc2[nH]1 56906918 NIWSWXMCXKHXSK-UHFFFAOYSA-N 269.264 0.792 0 40 CCAB Cc1nnnn1-c1cccc(C(=O)N2CCOCC2)c1 71288554 ZKXQPHRRCSZJJG-UHFFFAOYSA-N 273.296 0.443 0 40 CCAB CC(C)(C)n1cnc(C(=O)N=c2[nH]nc3n2CCCC3)n1 329733418 JQOHXRJYEQYEFX-UHFFFAOYSA-N 289.343 0.635 0 40 CCAB COC(=O)c1c[nH]nc1I 82046845 OAQLNZCSEWCVLQ-UHFFFAOYSA-N 252.011 0.801 0 40 CCAB CCn1cc(CN(C)c2ncnc3c2NC(=O)CN3)cn1 41121542 XXJYMIRXDVVQSW-UHFFFAOYSA-N 287.327 0.693 0 40 CCAB COc1ccc2c(c1)OC[C@@H](NC(=O)CN(C)C)C2 225498113 KCAJGLLICKOHLG-NSHDSACASA-N 264.325 0.677 0 40 CCAB CN1CC[C@@H]2NS(=O)(=O)c3ccccc3O[C@H]2CC1 96145688 YRXWFDHCJVQBCI-QWRGUYRKSA-N 282.365 0.820 0 40 CCAB CCN1CC[C@H](N(C)C(=O)c2cc(OC)no2)C1 96502624 YUCPZBPRUOMYLL-VIFPVBQESA-N 253.302 0.849 0 40 CCAB COCC(=O)N1CCC[C@]2(CCCC(=O)N2C)C1 96049982 MROZUGBAESGRKB-CYBMUJFWSA-N 254.330 0.636 0 40 CCAB O=C(/C=C/c1cccnc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257292530 QLYVDUQFOZWPIM-XEVLESSRSA-N 287.363 0.762 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)C(C)C)CCN1C(C)C 257312622 UOVDHQDCNKNNDF-NSHDSACASA-N 255.362 0.310 0 40 CCAB O=C(Cn1cncn1)N1CCC[C@@H](Oc2ccncc2)C1 575606249 TVZTWAULRHOQAC-CYBMUJFWSA-N 287.323 0.743 0 40 CCAB CCn1cc(-c2noc(CNC(=O)c3cnc[nH]3)n2)cn1 575615937 HNAQBHVEJWOSDN-UHFFFAOYSA-N 287.283 0.606 0 40 CCAB CCS(=O)(=O)N1CCn2c(CCOC)cnc2[C@@H]1C 585098719 XXOVXMLHNUMSSY-JTQLQIEISA-N 287.385 0.798 0 40 CCAB CC(C)N1Cc2ccnn2[C@@H](CNS(C)(=O)=O)C1 585111930 JIZRJXFCHYVNIS-NSHDSACASA-N 272.374 0.197 0 40 CCAB CN(C)CCCNC(=O)c1nn(CC(F)F)cc1N 685936297 OYYXULNHGOZVFV-UHFFFAOYSA-N 275.303 0.412 0 40 CCAB CSc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 16176085 LGGYAECYFFQSOK-UHFFFAOYSA-N 291.332 0.897 0 40 CCAB CN(C)C(=O)C[C@H](CO)NC(=O)OCc1ccccc1 65740525 UMQHVEJVBXAPLK-GFCCVEGCSA-N 280.324 0.752 0 40 CCAB in-vitro CCN1CCN(C(=O)[C@H](C)NCCn2cc(C)cn2)CC1 69896329 MUGFYSHRXNESKI-AWEZNQCLSA-N 293.415 0.334 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)N1CCOC[C@@H]1C(=O)O 88375179 AGHDOTBMBHPDGE-ZYHUDNBSSA-N 279.292 0.766 0 40 CCAB O=C1CN(C(=O)[C@@H]2CCCO2)[C@H]2CCCC[C@H]2N1 89818774 JKUQTKWGPRUMFL-VWYCJHECSA-N 252.314 0.435 0 40 CCAB Cc1ccc(NC(=O)N2C[C@H](O)C[C@H]2CO)cc1 95445344 RVNODLCPPRSLAJ-NWDGAFQWSA-N 250.298 0.954 0 40 CCAB COC(=O)CCS(=O)(=O)Nc1ccc(C(=O)O)cc1 11906407 VDLMRGGTJBZCFY-UHFFFAOYSA-N 287.293 0.690 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)NC[C@H]1CCCO1 12357919 LJFXOIVHSLZNEY-SSDOTTSWSA-N 253.258 0.027 0 40 CCAB CCCn1c(SCC(=O)NC2CC2)n[nH]c1=O 16039480 MKXHFAOLPBTCNN-UHFFFAOYSA-N 256.331 0.352 0 40 CCAB O=C(NCc1cc(=O)[nH]c(N2CCCC2)n1)C1CC1 19291974 CUYUCBRHTLQRJF-UHFFFAOYSA-N 262.313 0.396 0 40 CCAB O=C(NCCc1nc(-c2ccncc2)n[nH]1)c1cnccn1 19405807 HMRAOEYEIQNWLT-UHFFFAOYSA-N 295.306 0.629 0 40 CCAB CCN1C[C@H](C(=O)N2CCCC[C@H]2CN(C)C)CC1=O 19526930 NCYMMHGXYRIUGH-OLZOCXBDSA-N 281.400 0.798 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)/C(=C/C(C)C)NC(C)=O 5374290 LGAKADQGRWTJDJ-NXIHDVOMSA-N 282.340 0.826 0 40 CCAB Cn1cc(C(=O)NCC2CCN([C@H]3CCOC3)CC2)nn1 575608788 VEQQVBUCWHGKPQ-LBPRGKRZSA-N 293.371 0.046 0 40 CCAB COc1ncc(C(=O)N2C[C@H]3C[C@H]2CS3)cn1 575609214 ZAKIWFIYHMSNKU-DTWKUNHWSA-N 251.311 0.815 0 40 CCAB CNC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC2 8168573 QIAOKZUPZYUNAO-UHFFFAOYSA-N 268.338 0.200 0 40 CCAB c1cnc2nc(SCCCn3cncn3)nn2c1 32931639 FSGXBAFHEPEWSX-UHFFFAOYSA-N 261.314 0.898 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)Cc2ccccc2F)C1 257321574 WCFFMAZSITWZNY-HNNXBMFYSA-N 280.343 0.893 0 40 CCAB O=C(NCC(=O)N1CCn2nccc2C1)c1ccccc1 238846612 ILUPEEIIRWJCAM-UHFFFAOYSA-N 284.319 0.655 0 40 CCAB CCn1cc(CN2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)cn1 2037981141 WQWUJCHHJMKLTH-KBPBESRZSA-N 292.383 0.582 0 40 CCAB CCCC[C@H](NC(=O)[C@H](C)O)C(=O)O[C@H](C)C(=O)O 2060999902 ONDPTZWKTQLBRH-YIZRAAEISA-N 275.301 0.059 0 40 CCAB Cn1nccc1C(=O)Nc1nnc(-c2ccno2)o1 13655584 SKQNZBPGFRNCKJ-UHFFFAOYSA-N 260.213 0.710 0 40 CCAB Cc1cccc(CC(=O)N2CC(N3C(=O)[C@H]4C[C@H]4C3=O)C2)c1 585386374 ACRPKYJWLBPQKK-OKILXGFUSA-N 298.342 0.753 0 40 CCAB O=C(NCCn1nnc2ccccc2c1=O)c1ccoc1 225797616 JIRVMIHYGWPSED-UHFFFAOYSA-N 284.275 0.815 0 40 CCAB O=C(CCCNC(=O)C1CC1)Nc1nncs1 30568241 YTWKDKQVJYBDQD-UHFFFAOYSA-N 254.315 0.783 0 40 CCAB Cc1cnc(NC(=O)CCSCC(N)=O)s1 30616585 LLSTVHKNUZYXIE-UHFFFAOYSA-N 259.356 0.999 0 40 CCAB O=S(=O)(NC[C@H]1CCOC1)c1ccc2c(c1)CCO2 45743401 YJMNQZCHTHSDSF-SNVBAGLBSA-N 283.349 0.936 0 40 CCAB COC(=O)Cc1c(C(=O)OC)c(O)cc(O)c1C(=O)OC 1662605 YTWBGXSGPWBCRU-UHFFFAOYSA-N 298.247 0.387 0 40 CCAB Cc1nn(C)c(C(=O)NN2CCN(C)CC2)c1Cl 2757154 WGYWQEHUVAMNQB-UHFFFAOYSA-N 271.752 0.274 0 40 CCAB Nc1cc(N)cc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1 246178 PHKZSVQUEDQOOI-UHFFFAOYSA-N 296.286 0.987 0 40 CCAB COCCNC(=O)CN1C(=O)N[C@@](C)(CCC(C)C)C1=O 4307839 GJJXXNYCEYHGTJ-AWEZNQCLSA-N 299.371 0.496 0 40 CCAB COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 7653765 WDTYNQTYOXMYFL-UHFFFAOYSA-N 299.348 0.803 0 40 CCAB CCOc1ncccc1CNc1ccc2nnnn2n1 32779284 HFMVWYWFTIHJCI-UHFFFAOYSA-N 271.284 0.925 0 40 CCAB COc1cccc(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1 32780636 DUHNYRVFVQDBDG-GFCCVEGCSA-N 297.376 0.883 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1C1[C@H]3C4C5[C@@H]3C2[C@H]5[C@H]41 102845224 FRSICVXYVAHOIH-HUVFLKQNSA-N 279.299 0.648 0 40 CCAB Cc1cc(=O)[nH]c(NC(=N)NCCN2CCCCC2)n1 9926738 JGODCNYCEYRGSC-UHFFFAOYSA-N 278.360 0.500 0 40 CCAB O=C(Cn1nnc(-c2ccccc2)n1)NCC1CC1 42081526 IDLNTMVIEFFFRY-UHFFFAOYSA-N 257.297 0.866 0 40 CCAB CC(C)CO[C@@H](C)C(=O)N1CCC[C@H](C(N)=O)C1 42382057 SCVUBXZEWNHSRB-QWRGUYRKSA-N 256.346 0.771 0 40 CCAB C[C@H](NC(N)=O)C(=O)NCCc1ccc(F)cc1 25259509 ZPFLDVVUSNFCFJ-QMMMGPOBSA-N 253.277 0.541 0 40 CCAB NC(=O)CSc1nnc(S[C@H]2CCOC2=O)s1 26108898 WHLNZFDYNHLECZ-BYPYZUCNSA-N 291.379 0.523 0 40 CCAB C[C@H](Oc1ccc(S(C)(=O)=O)cc1)C(=O)N(C)C 57867905 IOISRDAXOZEKQH-VIFPVBQESA-N 271.338 0.946 0 40 CCAB COc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 44841966 XAMNIAHSPXTUMI-UHFFFAOYSA-N 279.339 0.421 0 40 CCAB CC[C@H]1CCCCN1CC(=O)NCCNC(C)=O 58283242 VXTSVIOYTMRNHG-LBPRGKRZSA-N 255.362 0.503 0 40 CCAB CSCC[C@H](NC(=O)CNC(=O)C(C)(C)C)C(=O)O 2274686 YNTBZTPNUVXDPL-QMMMGPOBSA-N 290.385 0.471 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N2CC[C@H](C(=O)O)C2)C1 62119764 SUABWNIAZXVRRD-ZJUUUORDSA-N 276.358 0.370 0 40 CCAB CCOc1ccc(C(=O)NC[C@H]2CN(C)CCO2)cn1 58404870 NCADEXBHTLNZQT-LBPRGKRZSA-N 279.340 0.541 0 40 CCAB COc1ccc(C(=O)N2CCNC(=O)C2)cc1OC 12755396 MABCHZPGVMLKSK-UHFFFAOYSA-N 264.281 0.276 0 40 CCAB CC1CCC(NC(=O)CNC2(CO)CCOCC2)CC1 69248154 NJSRMMIUSGPDCR-UHFFFAOYSA-N 284.400 0.812 0 40 CCAB CCS(=O)(=O)N1CCC[C@@H](c2nc(C)no2)C1 49239866 LUZCJYCWOALISQ-SECBINFHSA-N 259.331 0.907 0 40 CCAB Cc1nc(/C=C/C(=O)N2CCO[C@H](C(=O)O)C2)cs1 49864798 UCUDZNYHYCIDLQ-PBKGFPTLSA-N 282.321 0.777 0 40 CCAB O=C1CC[C@H](C(=O)NC[C@H]2Cc3ccccc3O2)N1 65430282 RFIXZQHDRAAPOE-GHMZBOCLSA-N 260.293 0.385 0 40 CCAB COC[C@@]1(C)NC(=O)N(Cc2csc(C)n2)C1=O 66083283 QZDGEWWNPBWPED-LLVKDONJSA-N 269.326 0.908 0 40 CCAB CCn1cc(NC(=O)NCCN(C)CCOC)cn1 69844672 YURCAVXCHLMLHQ-UHFFFAOYSA-N 269.349 0.603 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCO[C@H](CN(C)C)C2)on1 69814906 ARJPTMIXUUAMHN-NWDGAFQWSA-N 296.371 0.572 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2ccc(C)o2)CC1 69810353 JOAAIBSNSRWUST-ZDUSSCGKSA-N 296.367 0.743 0 40 CCAB C[C@](O)(CNS(=O)(=O)c1cc(F)cc(F)c1)C(=O)O 90276801 LJAJFKILYIAPLR-JTQLQIEISA-N 295.263 0.079 0 40 CCAB CNC(=O)NC(=O)[C@H](C)SC(=S)N1CCCC1 7669305 FBFFMTURKVCEQJ-ZETCQYMHSA-N 275.399 0.944 0 40 CCAB CC[C@](NC(=O)[C@@H]1CCCOC1)(C(N)=O)C(C)C 96005964 JKWAVGICUOBMOQ-ZWNOBZJWSA-N 256.346 0.819 0 40 CCAB CCC12CN(C(C)=O)CC(C)(CN(C(C)=O)C1)C2=O 9575319 DJPZBRVLRTWXKC-UHFFFAOYSA-N 266.341 0.682 0 40 CCAB CC[C@@H](C)N(C)CCNS(=O)(=O)C1CCOCC1 71889231 PRHGOQFNQOQVMF-LLVKDONJSA-N 278.418 0.815 0 40 CCAB COCCN1CCN(Cc2nc3c(s2)CCC3)CC1=O 97051992 JOOIFIKYEOHISE-UHFFFAOYSA-N 295.408 0.922 0 40 CCAB NC(=O)NC(=O)CCCN1CCC(c2cn[nH]c2)CC1 97202761 VCZCUNSDHYSJFE-UHFFFAOYSA-N 279.344 0.564 0 40 CCAB O=C(NCCOCCO)NCc1ccc2c(c1)OCO2 95351047 NJPREMPHJBXUJG-UHFFFAOYSA-N 282.296 0.223 0 40 CCAB CCc1nc(CS(=O)(=O)c2ncc(C)cn2)n[nH]1 125077251 XRNBDUGSBUVCET-UHFFFAOYSA-N 267.314 0.439 0 40 CCAB CCCNS(=O)(=O)c1cnn(-c2ccccn2)c1 72238971 RELHLJDLMONKBP-UHFFFAOYSA-N 266.326 0.956 0 40 CCAB Cn1ccnc1CNC(=O)c1cncc([C@@H]2CCCN2)n1 72365716 WJMMCFGIDRQNLR-JTQLQIEISA-N 286.339 0.565 0 40 CCAB COCc1nc2ncc3c(=O)n(N(C)C)c(C)cc3n2n1 38784023 DPVRTSTUKZAQSA-UHFFFAOYSA-N 288.311 0.092 0 40 CCAB CCN1C[C@@H](C(=O)Nc2nc(C(C)C)nn2C)CC1=O 78912841 WZFVDWLHWXPPCN-VIFPVBQESA-N 279.344 0.745 0 40 CCAB CCNc1ncc(C2=NO[C@](C)(C(=O)N(C)C)C2)cn1 226084211 DPUJQCJEMNHDGO-ZDUSSCGKSA-N 277.328 0.880 0 40 CCAB C[C@@H](C(=O)NCCNC(=O)N(C)C)N1[C@H](C)CC[C@H]1C 97236239 BNNLSLGYAYYWCQ-UTUOFQBUSA-N 284.404 0.635 0 40 CCAB CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(C)C)C2 514288927 HBHGNCOPLNDEPN-LSDHHAIUSA-N 281.444 0.856 0 40 CCAB biogenic,in-vitro O=C(N[C@@H]1CN(CC2CC2)[C@@H]2COC[C@H]12)c1cscn1 247405395 OHYPWDLPBGMBSK-NQBHXWOUSA-N 293.392 0.982 0 40 CCAB O=C(CCC1CCCC1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257218488 DDIAYRQOOYNZBS-HUUCEWRRSA-N 296.411 0.861 0 40 CCAB CCc1cc(C(=O)N2CCO[C@@](C)(C(=O)NC)C2)no1 257328524 XGAMXRWMLRXWSG-CYBMUJFWSA-N 281.312 0.214 0 40 CCAB Nc1nccnc1[C@@H]1CN(C(=O)c2ccnnc2)CCO1 257306589 SUYPLPXSATXQNT-JTQLQIEISA-N 286.295 0.063 0 40 CCAB CN(Cc1nnc([C@@H]2CCCCN2)o1)S(C)(=O)=O 257299982 RSKHBTQRQDLRQY-QMMMGPOBSA-N 274.346 0.276 0 40 CCAB Cc1cn(C)c([C@@H]2CN(C(=O)Cn3ccnc3)CCO2)n1 257243177 IFTGDNPMDIHUKL-LBPRGKRZSA-N 289.339 0.525 0 40 CCAB COCCNC(=O)C1(C)CCN(c2ncccn2)CC1 257330657 XPIRNNXETFVFCJ-UHFFFAOYSA-N 278.356 0.846 0 40 CCAB CCOC(=O)c1c(C)nn(CCC(=O)NC(N)=O)c1C 274035549 CHCIIIFBTLEMRQ-UHFFFAOYSA-N 282.300 0.262 0 40 CCAB O=C(Cc1ccsc1)N1CC(N2C(=O)CNC2=O)C1 390826955 DBOYDEJTXRYVBW-UHFFFAOYSA-N 279.321 0.053 0 40 CCAB O=C(NCCc1ccccc1)[C@@]12CNC[C@@H]1COC2 96110135 NSSCGOGXEUXSGZ-UKRRQHHQSA-N 260.337 0.581 0 40 CCAB CCn1cncc1CN1C[C@@H](CC(N)=O)[C@@H](OC)C1 585275675 HXWVSGFKKSBQSG-PWSUYJOCSA-N 266.345 0.225 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccncc1 585276486 PAUWWDKONJQJDF-CQSZACIVSA-N 277.324 0.578 0 40 CCAB CN1CC(=O)N(Cc2nn(C)cc2C(F)F)C1=O 865334505 ZYCYNBBQEGAXJJ-UHFFFAOYSA-N 258.228 0.752 0 40 CCAB CONC(=O)Cc1csc(N2CCCC2=O)n1 53496455 GDQHISLAPIPTSL-UHFFFAOYSA-N 255.299 0.490 0 40 CCAB CC(=O)Oc1ccccc1C(=O)O[C@H](C)[C@H](N)C(=O)O 167898414 KUUVQWCRENBXIV-HQJQHLMTSA-N 281.264 0.569 0 40 CCAB C[C@H](C(=O)NCc1nc(C(=O)O)cs1)n1cccn1 90932461 UPEQKTALLFNEKY-SSDOTTSWSA-N 280.309 0.915 0 40 CCAB C[C@H](N)[C@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 95970949 ICSCEQMZWCIYFO-GXFFZTMASA-N 266.316 0.943 0 40 CCAB OC[C@H](c1ccccc1)N1CCCC[C@H]1C1(O)CNC1 207644814 ILSCRNPCQIFVHY-CABCVRRESA-N 276.380 0.909 0 40 CCAB COc1ccc(NC(=O)C(=O)NCCCO)cc1OC 5251307 UWUVVIRVTZXZAL-UHFFFAOYSA-N 282.296 0.141 0 40 CCAB Cc1nnsc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O 5239334 FLJMKUWLNYERIE-UHFFFAOYSA-N 288.288 0.982 0 40 CCAB CCOC(=O)C(=CNc1c[nH]ccc1=O)C(=O)OCC 5398490 APRMLHWUKGWQGP-UHFFFAOYSA-N 280.280 0.797 0 40 CCAB Cc1nc2n(n1)[C@@H](C(=O)Nc1ccncc1)CC(=O)N2 17007036 LINSNQHRXZMROC-SECBINFHSA-N 272.268 0.504 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)C[C@@H](C)O1 17008942 QGEBSPUADLHOLP-RFHDDPBLSA-N 283.324 0.500 0 40 CCAB CC(C)CCn1ccc(NC(=O)[C@@H]2COCCN2)n1 161628407 KNHAVHHMHNIWAZ-NSHDSACASA-N 266.345 0.856 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)CC1CCOCC1 643585905 BBUVPOMOJJBXKC-MCIONIFRSA-N 273.373 0.774 0 40 CCAB Cc1cc(NC(=O)CSc2nc(N)cc(N)n2)on1 31820375 UYZSGDDRXBAIFK-UHFFFAOYSA-N 280.313 0.668 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1C[C@H](O)CN1 37801115 GADGAJYSWCZKTO-WDEREUQCSA-N 278.308 0.097 0 40 CCAB Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2(F)CC2)cn1 1565549239 OMJOGFMFXMDVJY-QWRGUYRKSA-N 267.304 0.427 0 40 CCAB C[C@H](O)CN[C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 5257857 ANWCYNOKBDOITC-KWQFWETISA-N 282.296 0.144 0 40 CCAB O=C1C=C(N2CCN(CCO)CC2)C2(CCCCC2)O1 19857341 RUZMVQYALFOXSL-UHFFFAOYSA-N 280.368 0.740 0 40 CCAB O=C(O)CCNS(=O)(=O)N1CCc2ccccc2C1 37417930 DXAXMJXXJBAIPO-UHFFFAOYSA-N 284.337 0.354 0 40 CCAB Cc1ccc(NS(=O)(=O)N(C)C)c(C(=O)O)c1 20257811 NWWXFFZDAAHNJI-UHFFFAOYSA-N 258.299 0.912 0 40 CCAB Cn1cc(C(=O)N[C@H](C(=O)O)c2ccccc2)cn1 20215898 XUMXGFJNRABDOJ-NSHDSACASA-N 259.265 0.976 0 40 CCAB CCCC[C@@H](N)C(=O)N[C@H](CCSC)C(N)=O 1579633 PFGYKBINIQIUDT-RKDXNWHRSA-N 261.391 0.227 0 40 CCAB CC(C)N1C(=S)S[C@H]2CS(=O)(=O)C[C@@H]21 2398857 KIQWKOKRTJRHST-BQBZGAKWSA-N 251.398 0.894 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2CC=CCC2)C1 29193834 MVBKPZZUOWMORO-NEPJUHHUSA-N 286.397 0.883 0 40 CCAB CCS(=O)(=O)N1CCN(c2cc(C)nc(C)n2)CC1 52088665 PYNQYVIATBVQRO-UHFFFAOYSA-N 284.385 0.565 0 40 CCAB CCOC(=O)C1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 18269627 LAXAYRLYGGRLHS-ZACCUICWSA-N 259.261 0.985 0 40 CCAB CC(C)NC(=O)[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2 107263364 SBEQTWJGTYBOCC-SDDRHHMPSA-N 294.330 0.734 0 40 CCAB Cc1nn(C)c(Cl)c1C(=O)NCc1nnc2n1CCC2 54905859 FPWPVMKSXFYNGJ-UHFFFAOYSA-N 294.746 0.850 0 40 CCAB O=C([C@@H]1COCCO1)N1CCC[C@H]1C1CCNCC1 55298510 YCOIFKMRQVEGBO-STQMWFEESA-N 268.357 0.392 0 40 CCAB COc1ccc(CNC(=O)Cn2c(C)csc2=O)cn1 12552890 MDBMSFHIMLKEQC-UHFFFAOYSA-N 293.348 0.938 0 40 CCAB COc1ncccc1NC(=O)N1CCNC(=O)C1 48299735 ZSACDAVXZXNUKI-UHFFFAOYSA-N 250.258 0.054 0 40 CCAB C[C@@H](Cn1cccn1)N[C@H](C)C(=O)NCC(F)(F)F 69349828 XGRHBMJVALNUIB-DTWKUNHWSA-N 278.278 0.928 0 40 CCAB COCCNC(=O)NC1CCN(C(=O)OC)CC1 48984503 XBNLOHXHNAWWAY-UHFFFAOYSA-N 259.306 0.163 0 40 CCAB O=C(O)CSc1nnc(NC(=O)CC(=O)O)s1 4107219 BWOWEDICLWMVDX-UHFFFAOYSA-N 277.283 0.128 0 40 CCAB C[C@H](O)CN1CCN(C(=O)NCCc2ccccc2)CC1 65493770 DGAPQCKUTDKAEJ-AWEZNQCLSA-N 291.395 0.937 0 40 CCAB CCOCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 5575710 GYGRSNMGXWTFKE-NSHDSACASA-N 251.282 0.835 0 40 CCAB CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)cc1 4723986 VETGZWPMYSWZTP-VIFPVBQESA-N 286.353 0.498 0 40 CCAB C[C@@H](CCNC(=O)Cn1cnnn1)c1ccccc1 69811059 UKAFQQHTRRUDHZ-NSHDSACASA-N 259.313 0.983 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)NCC(=O)N(C)C)c1C 8745895 NTKGEHWFVWMHKI-UHFFFAOYSA-N 281.312 0.236 0 40 CCAB C[C@H](NC(=O)N[C@H](C)[C@@H]1CCCO1)c1nncn1C 89913927 IPUMFLPFDNDNRA-UTLUCORTSA-N 267.333 0.743 0 40 CCAB Cc1cnn(C[C@H](C)NCC(=O)NC2CCOCC2)c1 71875034 ZMLLIWQMBHSERQ-LBPRGKRZSA-N 280.372 0.465 0 40 CCAB CCn1cc(S(=O)(=O)N2C[C@@H]3CCCN3C[C@@H]2C)cn1 72282413 SVFTULSAXGTPDK-RYUDHWBXSA-N 298.412 0.760 0 40 CCAB NC(=O)c1ccc(CN2CCn3ccnc3C2)cc1 97201398 BEKXHPPBFPVCQX-UHFFFAOYSA-N 256.309 0.998 0 40 CCAB Cc1cnn(CC(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)c1 76052534 KSJDPOCEGVEUJY-KBPBESRZSA-N 292.383 0.371 0 40 CCAB CCO[C@@H]1C[C@H]1C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1 84800951 IHDUUZNRZYQEKO-MXWKQRLJSA-N 280.328 0.438 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)on1 95964393 QBSFZCOKZPCITQ-GFCCVEGCSA-N 279.340 0.920 0 40 CCAB O=C1CC[C@@H](CNS(=O)(=O)c2ccccc2)N1 74853230 KGDGLJPYBBUNBB-VIFPVBQESA-N 254.311 0.244 0 40 CCAB O=C(NC[C@H]1CCCO1)NC[C@H]1CCCS1(=O)=O 89598140 VILYKXJAACARRF-NXEZZACHSA-N 276.358 0.042 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)N[C@H](C(=O)O)[C@H](C)O 37375340 YZHFJMUOTRVAAM-XVKPBYJWSA-N 291.300 0.246 0 40 CCAB NC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 35055814 SGCHWBBTFUUTFB-UHFFFAOYSA-N 265.338 0.559 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(CO)CO 218426038 SSMZIZACGJUPQF-NEPJUHHUSA-N 288.340 0.697 0 40 CCAB CCOC(=O)[C@@H]1CN(CCc2ccccc2)C(=O)C(=O)N1 225794164 DONQGBFFXGPURK-LBPRGKRZSA-N 290.319 0.119 0 40 CCAB COC(=O)[C@H](CC(=O)N(C)OC)NC(=O)OC(C)(C)C 83291145 AUALXFGFFFFEIJ-QMMMGPOBSA-N 290.316 0.463 0 40 CCAB O=C(c1ccncc1)N1CC[C@H](N2C(=O)COC2=O)C1 225698447 UCMFZICBZDYPMO-JTQLQIEISA-N 275.264 0.275 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)CCc2ccc(F)cc2)CCO1 97238535 AAFWHERSIZBFHH-ZDUSSCGKSA-N 294.326 0.732 0 40 CCAB Cc1noc(C)c1CNC[C@@H]1Cn2nncc2CO1 96199125 IAKNZZQUKDBERW-LLVKDONJSA-N 263.301 0.572 0 40 CCAB CCO[C@H]1CSC2(C1)CN(S(=O)(=O)N(C)C)C2 247975701 WBTIWQLTICHGJI-SECBINFHSA-N 280.415 0.389 0 40 CCAB O=C(NCc1ccncc1)c1cc(N2CCOCC2)ncn1 242951466 HFECDVLRRWZRRZ-UHFFFAOYSA-N 299.334 0.638 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)Cc2cccc(F)c2)CCO1 257266919 MFDXFRZKRJQIEW-CQSZACIVSA-N 280.299 0.471 0 40 CCAB CCCN(CC(=O)O)C(=O)[C@@H]1CCc2ncncc2C1 647729688 LXIUNOCPDQSTSU-SNVBAGLBSA-N 277.324 0.905 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2occc2C)Cc2cncn21 585095912 ANGKEXKBBLHIJH-NSHDSACASA-N 288.307 0.728 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)COc1ccc(F)cc1 88375894 NYZDKPHUAHTNJX-NSHDSACASA-N 283.255 0.517 0 40 CCAB CCc1ccc(NC(=O)C(=O)NC[C@@]2(O)CCOC2)cc1 179648759 DPZPIFMUMIVEPV-HNNXBMFYSA-N 292.335 0.455 0 40 CCAB CCOC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101262818 LJEHSBLFHWWTIE-FSZOTQKASA-N 263.293 0.747 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)N1CC(n2ccnn2)C1 225694115 SXSKYBDHMVGVAC-UHFFFAOYSA-N 296.327 0.971 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)c1cc(C)c(F)cc1F 1548448075 KDPPOLXZHUNEKE-NWDGAFQWSA-N 270.279 0.990 0 40 CCAB CCCc1ncc(CN2CCO[C@](C)(C(=O)NC)C2)cn1 19746929 HAVABHALCRHNKE-HNNXBMFYSA-N 292.383 0.766 0 40 CCAB COc1ccc(F)c(CNC[C@@H]2COC[C@@H](OC)[C@H]2O)c1 643585345 BBJFNSMZTMZWNX-DFBGVHRSSA-N 299.342 0.946 0 40 CCAB CN(C)C(=O)N1CCC(CNC(=O)[C@H]2CCOC2)CC1 390829914 HLSUQLPHMQCPTA-LBPRGKRZSA-N 283.372 0.533 0 40 CCAB CCOC(=O)N1CCC(NC(=O)c2cnccn2)CC1 24471019 RYIRCSNFFUHIEX-UHFFFAOYSA-N 278.312 0.827 0 40 CCAB NC(=O)C(NC(=O)CCCC1CCCCC1)C(N)=O 24830757 TYIHUEXRWPKKFH-UHFFFAOYSA-N 269.345 0.192 0 40 CCAB CC(=O)N1CCOC[C@]2(CCN(C3CCOCC3)C2)C1 2055781540 MQCOAJLFTYFOLC-OAHLLOKOSA-N 282.384 0.736 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@@H](Oc2ncccn2)C1 575614314 ZBLSRQOCPLHDOK-SNVBAGLBSA-N 286.357 0.126 0 40 CCAB N=C(N)SCC(=O)Nc1ccc(C(=O)O)cc1 20268081 MYLGZIXXJJQFRB-UHFFFAOYSA-N 253.283 0.950 0 40 CCAB Cc1cccc(NC(=O)CN2CSCC2=O)n1 40476456 MMYVGNJUAMQAIF-UHFFFAOYSA-N 251.311 0.861 0 40 CCAB O=S(=O)(c1ccc2c(c1)OCCO2)n1cncn1 31904094 MDNFFHMMQLSFRF-UHFFFAOYSA-N 267.266 0.286 0 40 CCAB Cc1nccn1-c1ccc(NC(=O)[C@@H]2C[C@H](O)CN2)cn1 37005300 FHTLSFBHKNXLKP-RYUDHWBXSA-N 287.323 0.237 0 40 CCAB CN1CCC2(CC1)OC[C@H]([C@H]1OC(=O)C(O)=C1O)O2 103761705 YDUASSMXZTWWGP-GMSGAONNSA-N 271.269 0.077 0 40 CCAB NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1 2651709 IOLRMEMYFRMUQB-VIFPVBQESA-N 299.714 0.468 0 40 CCAB Cc1cnn([C@@H]2CCCN(C(=O)[C@@H](C)S(C)(=O)=O)C2)c1 69538476 WFYATRPGHWWGRS-VXGBXAGGSA-N 299.396 0.788 0 40 CCAB COC1=CC=C[C@@]23[C@H]4[C@H]5[C@H]6[C@H]5[C@@H](n5c(=O)n(C)c(=O)n54)[C@@]12[C@H]63 104287674 GMXXBVQRVHKNTC-SZVRGVTNSA-N 297.314 0.036 0 40 CCAB Cc1[nH]c2nc(SC(C)C)nn2c(=O)c1CCO 100913362 LHJGYVZVMGYMNF-UHFFFAOYSA-N 268.342 0.761 0 40 CCAB COCCCNC(=O)Nc1cccc(C(N)=O)c1 43717175 MXJWRDWJOKRAKZ-UHFFFAOYSA-N 251.286 0.944 0 40 CCAB NC(=O)CCN1CCN(c2ccccc2F)CC1 47979809 URXAORXAOFGYTE-UHFFFAOYSA-N 251.305 0.823 0 40 CCAB NC(=O)NC(=O)COC(=O)CCSc1ccccc1 3284639 WAOHNFBBVABSNM-UHFFFAOYSA-N 282.321 0.907 0 40 CCAB CC(C)CN(CC(N)=O)C(=O)[C@H]1CCC[C@@H](C(=O)O)C1 108656690 QRHACLIJNQXTPW-WDEREUQCSA-N 284.356 0.847 0 40 CCAB CCN(C(=O)CN(CCOC)CC(N)=O)C1=CCCCC1 58182966 VKTKWLVNULVSJY-UHFFFAOYSA-N 297.399 0.727 0 40 CCAB CC(C)(C)NC(=O)CNC(=O)c1cccc(C(N)=O)c1 48310826 UGAJHNIWXRKRKM-UHFFFAOYSA-N 277.324 0.430 0 40 CCAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1 3426799 CARNBLFRPIQROZ-ZDUSSCGKSA-N 262.265 0.847 0 40 CCAB Cc1ccc(C(=O)N[C@@H](C(N)=O)c2nnc(C)o2)cc1 6029696 RDOGZXPHOQCEDA-JTQLQIEISA-N 274.280 0.643 0 40 CCAB O=C1OC[C@H](C(=O)O)N2C(=O)c3ccccc3C[C@@H]12 5033479 MDLQFWHVDVJMFD-VHSXEESVSA-N 261.233 0.064 0 40 CCAB C[C@@H]1C[C@H]1CNC(=O)NCc1ccc(S(N)(=O)=O)cc1 65440271 GLQGQTIDTXIXJI-KOLCDFICSA-N 297.380 0.789 0 40 CCAB CNC(=O)c1ccc(NC(=O)NCCCO)cc1 65566852 HFDZDWPVKHOLAN-UHFFFAOYSA-N 251.286 0.550 0 40 CCAB CN1C[C@H](C(=O)NC[C@@H](c2ccsc2)N(C)C)CC1=O 65588475 PZQXRMVCHYVSML-NEPJUHHUSA-N 295.408 0.945 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H](n2cccn2)C1)N1CCOCC1 65615029 JBKQXTCYFZIXCJ-ZIAGYGMSSA-N 292.383 0.767 0 40 CCAB C[C@@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(N)=O 5574337 YSNYACSNMPXMBB-SSDOTTSWSA-N 286.309 0.089 0 40 CCAB OCCN1CN(n2cnnc2)c2nc3ccccc3n2C1 20637278 FHMCHXYTYHWPHT-UHFFFAOYSA-N 285.311 0.120 0 40 CCAB CCn1nc(-c2ccc(C)cc2)nc2c(=O)n(C)c(=O)nc1-2 4940082 XUFNYWMFGMJUHY-UHFFFAOYSA-N 297.318 0.832 0 40 CCAB CCN1CCC(NC(=O)CN[C@H](C)Cn2cccn2)CC1 69368474 VYTOAOQTYNGBEM-CYBMUJFWSA-N 293.415 0.462 0 40 CCAB CNC(=S)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21 15155084 WNUNEIVYOCGUMR-NSHDSACASA-N 279.365 0.847 0 40 CCAB Cc1n[nH]c(=O)nc1N1CCN(Cc2ccccc2)CC1 19911802 DJERFYPDMSDHNC-UHFFFAOYSA-N 285.351 0.796 0 40 CCAB O=C1CN(C(=O)CNc2c(F)cccc2Cl)CCN1 97373121 IKRLCPFNJDBNKR-UHFFFAOYSA-N 285.706 0.849 0 40 CCAB COc1cccc(CS(=O)(=O)c2cn[nH]n2)c1 95412781 QDUGRSVJKIGRMZ-UHFFFAOYSA-N 253.283 0.787 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)CCN1 88059530 JHKKIKACEPGZRT-SNVBAGLBSA-N 282.365 0.604 0 40 CCAB O=C(Cn1cnnn1)Nc1ccc(-c2ccccc2)nn1 79097391 GRSAXOOEWMPXDQ-UHFFFAOYSA-N 281.279 0.769 0 40 CCAB Cc1cccc(OCCCNC(=O)Cn2nnnc2C)c1 95965703 MMQRWVUMLSNEPL-UHFFFAOYSA-N 289.339 0.875 0 40 CCAB CN1CCO[C@H](CNCc2ccc(C(N)=O)cc2)C1 89385658 UPUITNVJWALEIC-CYBMUJFWSA-N 263.341 0.206 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCCN(C)C 170387642 UWDCWEATAUTYKN-MNOVXSKESA-N 255.362 0.359 0 40 CCAB COc1cc(CN2C(=O)[C@H](C)NC2=S)ccn1 32778521 LNFYETCQMFVJBZ-ZETCQYMHSA-N 251.311 0.695 0 40 CCAB COCCNC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)C1 78550625 QWEGCKZHMXAWMZ-CYBMUJFWSA-N 291.351 0.733 0 40 CCAB COC[C@](C)(O)CNC(=O)c1cc(OC)cc(OC)c1 70643890 ODTHZNYTMBOIDG-CQSZACIVSA-N 283.324 0.831 0 40 CCAB CCOc1ccccc1OC[C@H]1CNC(=O)CO1 77312150 SLTGTEZJMITYRS-SNVBAGLBSA-N 251.282 0.979 0 40 CCAB in-vitro NC(=O)[C@@H]1CCCN1CC(=O)N1CCCc2ccccc21 61759163 WEFGRDKBPVTFOM-AWEZNQCLSA-N 287.363 0.916 0 40 CCAB CC(=O)N1CC(C(=O)NCc2ccc3c(c2)OCO3)C1 70809472 VCHVYLQYVWNKTP-UHFFFAOYSA-N 276.292 0.510 0 40 CCAB O=C(NCc1nnc2n1CCCC2)c1cnccn1 41139861 SLDAUQFQRVNNIE-UHFFFAOYSA-N 258.285 0.334 0 40 CCAB O=C(Cc1ccccn1)N1CCN(Cc2ccon2)CC1 195568760 BVEFLTIASQAAAQ-UHFFFAOYSA-N 286.335 0.957 0 40 CCAB CC(=O)N1CC[C@@]2(CC(C(=O)NCc3ccco3)=NO2)C1 96225889 CDMKDUKMRROYJB-CQSZACIVSA-N 291.307 0.663 0 40 CCAB CCN1CCOC[C@@]2(CCCN(C(=O)COC)C2)C1 96049614 ORHXOLVODQGFOZ-AWEZNQCLSA-N 270.373 0.594 0 40 CCAB COCC[C@H]1CO[C@H]2CN(CC(=O)N(C)C)C[C@@H]12 248061907 ZDBBLULLXHTOJF-SRVKXCTJSA-N 256.346 0.058 0 40 CCAB COc1ccc([C@@H]2CN(CC(N)=O)CCN2C)cc1 257200615 AEBOKBAXSNOVEF-ZDUSSCGKSA-N 263.341 0.469 0 40 CCAB CN(C)CC(=O)N1CCC[C@]2(C)NC(=O)CCC[C@H]12 257219660 DHPKMGIEGKTFFH-FZMZJTMJSA-N 267.373 0.598 0 40 CCAB COc1ccccc1N/C=c1\sc2ncnn2c1=O 256055751 RWZAFQUNHJMLRM-POHAHGRESA-N 274.305 0.729 0 40 CCAB CC(=O)N1CCN[C@@H](C(=O)NC2CCCCC2)C1 257322604 WGQWOCMIHXEKAY-GFCCVEGCSA-N 253.346 0.256 0 40 CCAB CCOCC(=O)N1CC(F)(F)C[C@]2(CCNC2=O)C1 585093279 NEMYPJIDGVFHAP-LLVKDONJSA-N 276.283 0.397 0 40 CCAB COCCN1CC[C@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 585107843 RGSZNSYBNYSCFC-RYUDHWBXSA-N 298.358 0.832 0 40 CCAB CC(C)[C@@H](C)NC(=O)CS(=O)(=O)c1nccn1C 47943626 MKIIWFMLBLFUBK-SECBINFHSA-N 273.358 0.355 0 40 CCAB CC(C)S(=O)(=O)NCCNC(=O)c1ccccc1 48904229 UPIOXZDVOJAQLX-UHFFFAOYSA-N 270.354 0.744 0 40 CCAB COP(=O)(CCOC(=O)/C=C/C(=O)O)OC 627276270 VXOANOIMDRYNOM-ONEGZZNKSA-N 252.159 0.656 0 40 CCAB C[C@]1(O)[C@H](CO)O[C@@H](Oc2ccccc2)[C@](C)(O)[C@]1(C)O 12359339 XHRFLHCENKCREB-AIEDFZFUSA-N 298.335 0.036 0 40 CCAB CC(=O)N1CCN(c2cc(CCN)nc(C3CC3)n2)CC1 19017838 SJKLRRFZLFVSLH-UHFFFAOYSA-N 289.383 0.524 0 40 CCAB Cc1ccc(N2CC(N(C)C(=O)[C@H]3CCOC3)C2)nn1 1888834281 SQZMFCLRDGUVJH-NSHDSACASA-N 276.340 0.469 0 40 CCAB Cc1cnc(N(C)[C@H]2CCCN(CC(N)=O)C2)nc1 1889062006 PVCHXJOBXXSFTL-NSHDSACASA-N 263.345 0.171 0 40 CCAB O=C(N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1)C1(F)CC1 1565550443 DAFAYUUGGDIOGN-XQQFMLRXSA-N 298.358 0.579 0 40 CCAB CN(C)C(=O)c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2 2055713560 FYBZBABHCAQLFE-NSHDSACASA-N 290.367 0.770 0 40 CCAB CC[C@H](C)NC(=O)CS(=O)(=O)Cc1cc(C)no1 40106139 FXGWDNXQOUETIY-QMMMGPOBSA-N 274.342 0.813 0 40 CCAB O[C@@H]1CO[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 402462 KRNWQNYQBBRLMC-NZEXEKPDSA-N 252.266 0.221 0 40 CCAB in-vitro C[C@H]1CN(S(=O)(=O)c2cnn(C)c2)C[C@H](C)O1 40528003 UZUJTWGEJAECQS-IUCAKERBSA-N 259.331 0.218 0 40 CCAB O=C(NCCCn1ccnc1)C(=O)NCc1ccccc1 6110456 ZVWFARKKWVTRSC-UHFFFAOYSA-N 286.335 0.706 0 40 CCAB COc1ccc(S(=O)(=O)NCC(=O)NC(C)C)cc1 6327645 FNBVOPWGQZVENZ-UHFFFAOYSA-N 286.353 0.498 0 40 CCAB COC(=O)CNC(=O)CN1C(=O)C(C)(C)c2ccccc21 57355632 KZUPNJHFKKIIFI-UHFFFAOYSA-N 290.319 0.600 0 40 CCAB CCN(CCO)C(=O)CN1C(=O)c2ccccc2C1=O 519944 NAEOJCQQBMKFSU-UHFFFAOYSA-N 276.292 0.123 0 40 CCAB Cc1nc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cn1C 50253107 RSPFEXNZCDTKEH-VIFPVBQESA-N 287.341 0.214 0 40 CCAB OCCOc1ccc(CNCCN2CCOCC2)cc1 22937259 VZRWHEXESUJATG-UHFFFAOYSA-N 280.368 0.480 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccncc4)C(=O)[C@H]13)O2 100745400 UMRDXBPZTJBZPP-JUFZMCDQSA-N 286.287 0.448 0 40 CCAB COc1ccc(CN2C(=O)CS(=O)CC2=O)cc1 1391658 CNCAZVNCMNHBAY-UHFFFAOYSA-N 267.306 0.313 0 40 CCAB CC(=O)N1[C@@H](NCC(N)=O)C[C@@H](C)N1c1ccccc1 57254381 XIKFHJBQBYLPKB-QMTHXVAHSA-N 276.340 0.450 0 40 CCAB COC(=O)c1occc1CN(C)CC(=O)N(C)C 57946059 SNENMVPPENEISR-UHFFFAOYSA-N 254.286 0.586 0 40 CCAB CCNC(=O)NC(=O)CN(C[C@@H](C)O)c1ccccc1 58331487 XBFPQPCFHOWECY-LLVKDONJSA-N 279.340 0.720 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](N)C1 36297034 KZWFAMPPMQCFFA-SNVBAGLBSA-N 272.374 0.149 0 40 CCAB Cn1cc(CN2CCC[C@@H](Cn3cncn3)C2)cn1 69662645 MXBOIXQSQRTCQQ-GFCCVEGCSA-N 260.345 0.924 0 40 CCAB CC(C)(O)CN1CCN(C[C@@H](O)C(C)(C)C)CC1 69630192 XOCZSELTJMXELN-GFCCVEGCSA-N 258.406 0.782 0 40 CCAB COc1ccc2cc(C(=O)NS(C)(=O)=O)[nH]c2c1 65454277 ARYSWQCEUDHZSG-UHFFFAOYSA-N 268.294 0.866 0 40 CCAB O[C@H](CN1CCC(Cn2cccn2)CC1)Cn1cccn1 65624364 JLZPWUSGGDSVGY-OAHLLOKOSA-N 289.383 0.853 0 40 CCAB COc1cc(=O)[nH]c(SCC(=O)Nc2cc(C)on2)n1 4632249 ZEVDFVHQGCZPIM-UHFFFAOYSA-N 296.308 0.806 0 40 CCAB CC[C@H](C)NC(=O)COc1ccccc1P(=O)(O)O 9052898 YHYOPFOYWPHYOP-VIFPVBQESA-N 287.252 0.783 0 40 CCAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCNCC1 19680046 IKEOVWVUWHYMEJ-UHFFFAOYSA-N 298.364 0.442 0 40 CCAB in-vitro Cc1cccc2c(NCCNS(C)(=O)=O)ncnc12 97019059 XONHJLSPHIGPRK-UHFFFAOYSA-N 280.353 0.899 0 40 CCAB C[C@H](CNC(=O)c1nccn1C)CC1(C)OCCO1 78991636 SZBUHOCUMDQANH-JTQLQIEISA-N 267.329 0.939 0 40 CCAB CCCCS(=O)(=O)N1CCN(C2CC2)C(=O)C1 74812579 FBWIHUOVAGNQQA-UHFFFAOYSA-N 260.359 0.423 0 40 CCAB CCS(=O)(=O)[C@@H]1CC[C@@](COC)(C(N)=S)C1 217953148 HKGALJUIYLGDQB-PSASIEDQSA-N 265.400 0.893 0 40 CCAB NC[C@@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccccc1 217977478 NFZQQIGVRFLBCB-KOLCDFICSA-N 255.295 0.262 0 40 CCAB COCC(=O)N1CCC[C@H]1c1cc(=O)cc(C)[nH]1 72381769 LAKCAUBEKBKUAN-LBPRGKRZSA-N 250.298 0.993 0 40 CCAB COC[C@@](C)(O)CNC(=O)NCc1ccc(OC)cc1 69916310 ZNQAMZQACKBCOS-AWEZNQCLSA-N 282.340 0.892 0 40 CCAB COC(=O)[C@H]1[C@@H](O)CCCN1Cc1cncs1 188775961 OWCYMFVUEYYZQE-VHSXEESVSA-N 256.327 0.641 0 40 CCAB Cc1nc(NCC[S@@](C)=O)cc([C@@H]2CNCCO2)n1 72387874 CFLCAZGOORLIOZ-WLRWDXFRSA-N 284.385 0.236 0 40 CCAB CCS(=O)(=O)c1ccc(N2CC[C@@H](O)C2)cc1N 42783764 ODTNFKGHVBONJO-SNVBAGLBSA-N 270.354 0.633 0 40 CCAB CCCCNC(=S)NC[C@H]1CCS(=O)(=O)C1 40167518 OYHFEDLWEDNEBB-SECBINFHSA-N 264.416 0.685 0 40 CCAB Cc1nc([C@H]2COCCN2S(=O)(=O)N(C)C)cs1 96215973 BMCYHMBUUXDTST-SNVBAGLBSA-N 291.398 0.631 0 40 CCAB COc1ncccc1C(=O)N[C@@H]1CCC[C@@H](OC)[C@@H]1O 257267313 MGTARLPWBHQMKP-IJLUTSLNSA-N 280.324 0.748 0 40 CCAB CN(C)Cc1cncc([C@@H]2CCCN2S(C)(=O)=O)n1 257264619 LVHOBEAVWJDAPB-LBPRGKRZSA-N 284.385 0.635 0 40 CCAB Cc1nccc([C@H]2CN(CC3(O)CCOCC3)CCO2)n1 257238204 HJZCZBGCAJHTQN-CQSZACIVSA-N 293.367 0.700 0 40 CCAB COc1cccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)c1 253473011 QYZSSWPSOLELRH-UHFFFAOYSA-N 289.291 0.071 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1ccncc1 257230229 GBJKNPQWJPVYFH-ZDUSSCGKSA-N 290.367 0.362 0 40 CCAB COC[C@H]1CN(C)C2(C1)CN(c1ncc(F)cn1)C2 585093909 OWOHIBPOPTYWLQ-SNVBAGLBSA-N 266.320 0.773 0 40 CCAB Nc1cn(CCF)nc1C(=O)NCc1ccco1 685936057 CJIRUXMKJDMCNF-UHFFFAOYSA-N 252.249 0.958 0 40 CCAB Cc1ncnc(OCC2CCN(CC(N)=O)CC2)c1C 1565522227 VVSVKMXXIWOSLN-UHFFFAOYSA-N 278.356 0.670 0 40 CCAB CC[C@@H]1CN(Cc2nccn2C)CCN1C[C@@H](C)O 75129438 KROZNHSGVHKGSN-CHWSQXEVSA-N 266.389 0.697 0 40 CCAB COc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)on1 90609968 HVHZMNLPJZANQC-UHFFFAOYSA-N 297.292 0.583 0 40 CCAB CCNC(=O)CN(C)Cc1nnc(OCC)s1 95376618 NIYKFCFBGGCDHR-UHFFFAOYSA-N 258.347 0.505 0 40 CCAB CC1=C[C@H](O)CN2C(=O)O[C@H](/C=C/C=C/[C@@H](C)O)[C@@H]12 1772591023 BESRALYTNWDJSD-NXWWSFDTSA-N 265.309 0.990 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@H](C(=O)O)C(C)C 11755504 SOFOIXZQMBNXJO-QMMMGPOBSA-N 276.314 0.679 0 40 CCAB O=S(=O)(N[C@@H]1CCCNC1)c1ccc(F)cc1 19385748 IAVRSUBCTXVMSH-SNVBAGLBSA-N 258.318 0.856 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)ncn2C 19718363 FRPAFECUJLHWBW-GFCCVEGCSA-N 286.335 0.924 0 40 CCAB COCC(=O)NCC[C@@H]1CCCCN1C(=O)c1cc[nH]n1 19749043 ZJUVEGYJEPQEOC-NSHDSACASA-N 294.355 0.557 0 40 CCAB COC(=O)[C@]1(C)C[C@H](O)CN1C(=O)OC(C)(C)C 216272413 CTBPJCTYTFHHRY-UFBFGSQYSA-N 259.302 0.920 0 40 CCAB COCCNC(=O)N1CCC[C@H](Oc2ccc(C)nn2)C1 225465894 CWJJLSPYZLEXBZ-LBPRGKRZSA-N 294.355 0.984 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccc2c(c1)OCO2)OC 5250942 MBZHPCIBLCPMKD-UHFFFAOYSA-N 296.279 0.089 0 40 CCAB CCOC(=O)C(=O)NC[C@@H]1CN(c2ccccc2)C(=O)O1 9067384 GFCQKYHYZBZDSP-LLVKDONJSA-N 292.291 0.691 0 40 CCAB CCN[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 5257852 CZGSLLKTUAEIJC-SNVBAGLBSA-N 252.270 0.784 0 40 CCAB CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 19947348 OROBEQMQVZFJHA-ZDUSSCGKSA-N 262.309 0.600 0 40 CCAB O=C(O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1 20256971 ZSDRPBQCMYIWFQ-UHFFFAOYSA-N 276.339 0.450 0 40 CCAB in-vitro COCCn1nc(C(=O)NCC(C)C)ccc1=O 40467800 JZPLPCNMRKKASL-UHFFFAOYSA-N 253.302 0.276 0 40 CCAB CCOc1ccc(-c2nnn(CC(=O)O)n2)cc1OC 415603 UDIBKTMFSNVIRT-UHFFFAOYSA-N 278.268 0.832 0 40 CCAB CCN(CC(=O)NC)S(=O)(=O)c1cc(F)ccc1F 40520575 CNDWAGQDWVQTNS-UHFFFAOYSA-N 292.307 0.721 0 40 CCAB NC(=O)CC[C@@H](NC(=O)Cc1ccccc1)C(=O)O 1530235 JFLIEFSWGNOPJJ-SNVBAGLBSA-N 264.281 0.064 0 40 CCAB endogenous,in-vitro CC(=O)Nc1nc(C(=O)N2CCO[C@H](C)C2)cs1 36834611 NBEWDQISGZMAIF-SSDOTTSWSA-N 269.326 0.962 0 40 CCAB CC(=O)Nc1nc(C(=O)N2CCO[C@@H](C)C2)cs1 36834612 NBEWDQISGZMAIF-ZETCQYMHSA-N 269.326 0.962 0 40 CCAB CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1 6309019 GLHNPBYMCDVIID-UHFFFAOYSA-N 266.282 0.919 0 40 CCAB CCNC(=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C)cc1C 32778529 CSKMUZAFVHYCHU-NSHDSACASA-N 291.351 0.883 0 40 CCAB CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 21822371 NFGMCMRGODMTRK-UHFFFAOYSA-N 277.324 0.916 0 40 CCAB NS(=O)(=O)c1cc(F)cc(C(=O)O)c1Br 22149065 JDFJYXWGGZFNBT-UHFFFAOYSA-N 298.089 0.934 0 40 CCAB CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCCO)ccc21 57280247 FAMOYFHMEWPJHC-UHFFFAOYSA-N 298.364 0.211 0 40 CCAB C[C@H](NC(=O)NCCNc1ncccn1)c1nncn1C 46964047 KTJPEDQOCZCEPQ-VIFPVBQESA-N 290.331 0.077 0 40 CCAB O=C1CN(c2ccc(Br)cn2)CCN1 42376734 PRWVYYWQDKWARZ-UHFFFAOYSA-N 256.103 0.780 0 40 CCAB in-vitro C[C@@H]1CN(S(=O)(=O)N(C)Cc2ccncc2)C[C@@H](C)O1 42678543 OZHOGBYICOQWOE-VXGBXAGGSA-N 299.396 0.867 0 40 CCAB CS(=O)(=O)NCCC(=O)NC[C@H]1C[C@H]2CC[C@H]1C2 106638177 GQYHXAMFOJTCPW-GARJFASQSA-N 274.386 0.478 0 40 CCAB CN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 20412019 VDWMGPCUEYBMPJ-UHFFFAOYSA-N 286.335 0.171 0 40 CCAB CN(C)c1ccc(C(=O)N[C@@H]2CCCCNC2=O)cn1 56977263 CVLXRTOXPGMUIP-LLVKDONJSA-N 276.340 0.546 0 40 CCAB CCCCn1nc(C(=O)O[C@@H]2CCOC2=O)ccc1=O 57519112 IALJYFOEVZUNIM-SNVBAGLBSA-N 280.280 0.516 0 40 CCAB O=C(Cn1cnnn1)NC[C@H]1CCCc2ccccc21 44623421 LJIRSEDZKAXAEO-GFCCVEGCSA-N 271.324 0.909 0 40 CCAB CN(C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 36309841 JEQKCTHQWGGZEB-JTQLQIEISA-N 290.319 0.899 0 40 CCAB C[C@H](O)CNC(=O)Nc1ccc(N2CCOCC2)nc1 49204104 JOKGSKZNWJXAEH-JTQLQIEISA-N 280.328 0.421 0 40 CCAB CO[C@H](C)C(=O)NCc1ccnc(-n2ccnc2)c1 49429047 GHSHGQSTVKYZFR-SNVBAGLBSA-N 260.297 0.918 0 40 CCAB Nc1nnc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)s1 8771133 RBGWUBVDFNVNBQ-BDAKNGLRSA-N 289.364 0.906 0 40 CCAB O=C(CO)N1CCO[C@]2(CCCC[C@H]2N2CCCC2)C1 306136905 QGIWOIWFBDVTQM-UKRRQHHQSA-N 282.384 0.615 0 40 CCAB CCCCCN(C)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 8844135 BGEGIMMFZAIEQW-SNVBAGLBSA-N 283.415 0.625 0 40 CCAB Cc1cc(C)cc(C(=O)NC[C@@](C)(O)C(=O)O)c1 90274920 MXZIXTSOBCOPPL-CYBMUJFWSA-N 251.282 0.869 0 40 CCAB CN1C[C@H]2OC[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2C1 306140195 UMOFSASTUIDEIM-IACUBPJLSA-N 296.392 0.542 0 40 CCAB O=C(CN1CCN(CCO)CC1)c1c[nH]c2ccccc12 19707002 HBRBJDBIKWCFSL-UHFFFAOYSA-N 287.363 0.961 0 40 CCAB CC(C)C[C@H]1N=C(O)N(CCN2CCOCC2)C1=O 26945390 CJPZSQXPIGQMKP-LLVKDONJSA-N 269.345 0.490 0 40 CCAB CC(=O)N[C@H](Cc1ccc(OCC(=O)O)cc1)C(=O)O 113551452 YOSQGELFMAKSHA-LLVKDONJSA-N 281.264 0.282 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1ccc(Cl)cn1 9909698 AGLSFLLHKPAYCO-UHFFFAOYSA-N 284.747 0.741 0 40 CCAB CCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 20041905 OLSFXJBDGSBRPG-LBPRGKRZSA-N 298.364 0.740 0 40 CCAB CC(=O)N1CCOCc2nc(N3CCCC3)ncc21 306135433 OQJJJCCAOKABJC-UHFFFAOYSA-N 262.313 0.960 0 40 CCAB NCC(=O)NC[C@@H]1CCN(C(=O)OCc2ccccc2)C1 79392802 JFFOXQFCHFLFIP-ZDUSSCGKSA-N 291.351 0.720 0 40 CCAB CCNC(=O)[C@]1(C)CC(c2cnc(NCC)nc2)=NO1 226084158 ZBXUWMLMVWVDSD-ZDUSSCGKSA-N 277.328 0.928 0 40 CCAB Cc1cc(-c2noc(CNC(=O)c3cnccn3)n2)no1 225812672 OCPCJMDWPUSKCD-UHFFFAOYSA-N 286.251 0.753 0 40 CCAB COC[C@]12CCCO[C@H]1CCN(S(=O)(=O)C1CC1)C2 96056782 RRPPOADNEPXQIV-QWHCGFSZSA-N 289.397 0.996 0 40 CCAB CNC(=O)[C@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 96510348 IUPZKWSGXALYCA-DTWKUNHWSA-N 257.334 0.235 0 40 CCAB COc1ccc([C@@H]2[C@@H](CN)[C@H]2S(C)(=O)=O)cc1 242648540 QYXLJASVBPVILH-IJLUTSLNSA-N 255.339 0.781 0 40 CCAB CCn1cc(CN2C[C@H](O)[C@]3(CCCO3)C2)cn1 257205204 AYBLNNVQRNJIRU-STQMWFEESA-N 251.330 0.629 0 40 CCAB CCOCC(=O)N(C)[C@@H]1CCCC[C@@H](OC)[C@@H]1O 257332085 XVRFJIMMJORVDU-NQBHXWOUSA-N 259.346 0.800 0 40 CCAB O=C(c1cc([C@@H]2CCCCN2)n[nH]1)N1CCOCC1 257225043 FEOIGMNINUYIGO-JTQLQIEISA-N 264.329 0.697 0 40 CCAB CN(C)CC(=O)OCC(=O)c1ccc2c(c1)OCO2 616580911 AJGZTXXCJZCRKA-UHFFFAOYSA-N 265.265 0.703 0 40 CCAB CN(C)C[C@]12COC[C@H]1CN(C(=O)c1ccnc(F)c1)C2 585108253 GFEVKIWTCSTTGV-DOMZBBRYSA-N 293.342 0.871 0 40 CCAB CN1C[C@H](CO)CC12CN(C(=O)C1=CCCC1)C2 585094002 XUAFHUYQQJTWFR-LLVKDONJSA-N 250.342 0.622 0 40 CCAB O=C(O)[C@H]1CCN(S(=O)(=O)N2CCCCC2)C1 62119770 HPVCOCONOGYCLM-VIFPVBQESA-N 262.331 0.124 0 40 CCAB Cc1cnc(C(=O)NC[C@@H]2CCN(C3CC3)C2)cn1 69538370 PEYHQRVGVGOZNS-NSHDSACASA-N 260.341 0.999 0 40 CCAB CONC(=O)c1ccnc(OC2CCOCC2)c1 244969024 GUPLEQALOHBYRS-UHFFFAOYSA-N 252.270 0.931 0 40 CCAB CN1OC2(CC1=O)CN(Cc1ccc(CO)o1)C2 1549163048 YEZBYRHVTGHGOZ-UHFFFAOYSA-N 252.270 0.120 0 40 CCAB NC(=O)c1cccnc1N1CCN(c2nccs2)CC1 24055615 FCLCXCGYKYUACV-UHFFFAOYSA-N 289.364 0.964 0 40 CCAB CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2ccccc2)C1 257253131 JXRWQIGPBXMIOV-ZDUSSCGKSA-N 284.381 0.374 0 40 CCAB Cc1ccc(O[C@@H]2CCN(S(=O)(=O)N(C)C)C2)nc1 238863624 LGGNRKMDEXLZLA-LLVKDONJSA-N 285.369 0.650 0 40 CCAB CN1CCN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)CC1 32975366 LLYRDDCPKSABSS-MFKMUULPSA-N 283.397 0.214 0 40 CCAB CN(C)c1ncnc2c1CCN(C(=O)C1(F)CC1)CC2 1565542909 FDAUZUGZWJXKGY-UHFFFAOYSA-N 278.331 0.972 0 40 CCAB CC[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 5368542 VMUKAGNDJHKTFP-KGDYZURWSA-N 251.282 0.881 0 40 CCAB C[C@@](O)(CNC(=O)c1ccno1)Cc1ccco1 206611541 KKLDJMBEXWHVNJ-LBPRGKRZSA-N 250.254 0.991 0 40 CCAB N[C@H](Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)O 504573921 BSPIELMLGWFUPR-GFCCVEGCSA-N 272.304 0.902 0 40 CCAB CCc1ccc(N2C[C@@H](C(=O)NCC(=O)O)CC2=O)cc1 20201013 NLWOBLGILRFDRC-NSHDSACASA-N 290.319 0.803 0 40 CCAB Cn1ccc(C(=O)NCCCN2CCCC2=O)n1 2778507 KQXLIJGDZKBFTG-UHFFFAOYSA-N 250.302 0.162 0 40 CCAB CC(=O)Nc1ccc(O)c(SC[C@H](N)C(=O)O)c1 2570863 LLHICPSCVFRWDT-QMMMGPOBSA-N 270.310 0.855 0 40 CCAB in-vitro COC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1 211671 XFQDWAIQPTTZAF-LLVKDONJSA-N 297.332 0.848 0 40 CCAB COc1ccc(COc2nc(N)nc3n[nH]nc23)cc1 4430873 LAEXDLSOLHCWCX-UHFFFAOYSA-N 272.268 0.918 0 40 CCAB Nc1nc(SCC(=O)NCc2ccccc2)n[nH]1 6498311 NKIXQGDSVFFUKG-UHFFFAOYSA-N 263.326 0.795 0 40 CCAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(C)CC1 22771422 BMESJSYECHIRCT-CYBMUJFWSA-N 290.367 0.431 0 40 CCAB CC(=O)c1c[nH]c(C(=O)N[C@@H](C)CN2CCOCC2)c1 46884801 SLFGENQSPBHICV-JTQLQIEISA-N 279.340 0.668 0 40 CCAB CCCN1CCN(c2nc(N)nc3c2nc(C)n3C)CC1 57279180 HHCHHNGZNSVYLG-UHFFFAOYSA-N 289.387 0.786 0 40 CCAB CCOc1ccc(N2CCn3c2nnc(O)c3=O)cc1 34936019 OAVARTGKOTYGGA-UHFFFAOYSA-N 274.280 0.894 0 40 CCAB NNS(=O)(=O)c1cccc(Br)c1 34957430 ULGUVNAEWOQDQQ-UHFFFAOYSA-N 251.105 0.601 0 40 CCAB O=C(N[C@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1 1568163 AUDPUFBIVWMAED-LLVKDONJSA-N 259.265 0.835 0 40 CCAB CN(CC(=O)O)CC(=O)N1CCCc2ccccc21 35305072 VXOWUQIYMVEIGR-UHFFFAOYSA-N 262.309 0.982 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)CCc2ccco2)CC1 57554324 XCIOXSPTWJMLDE-GFCCVEGCSA-N 266.341 0.737 0 40 CCAB Cn1c(=O)n(CC(=O)Nc2ccc[nH]c2=O)c2ccccc21 58277390 FTIAHUAEJBZRCF-UHFFFAOYSA-N 298.302 0.667 0 40 CCAB COC(=O)c1cc(C)n(CN2CCC3(CC2)OCCO3)n1 44979952 USJJTQRWUDHAAF-UHFFFAOYSA-N 295.339 0.775 0 40 CCAB CCCNC(=O)NC(=O)CSc1nc(=O)ccn1CC 58357087 BOSYNDHMNNQPBC-UHFFFAOYSA-N 298.368 0.591 0 40 CCAB Cc1cc(C)n(C[C@@H](C)CNC(=O)[C@H]2CCC(=O)N2)n1 48285665 ADUYFRJCTUUTLA-JOYOIKCWSA-N 278.356 0.531 0 40 CCAB O=C(NCc1ccccc1)NC[C@@H]1CCS(=O)(=O)C1 12986498 ZMRSNYUAFGYUBR-LBPRGKRZSA-N 282.365 0.921 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NCCc1ccccc1F 8369529 HAUQKVSCLKGGAR-UHFFFAOYSA-N 291.282 0.035 0 40 CCAB COCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 8377185 LVYLCZINEMCXSX-UHFFFAOYSA-N 272.326 0.522 0 40 CCAB CCNC(=O)COc1cc(OC)ccc1C(=O)OC 13985210 KYBBTAWIQQQJQD-UHFFFAOYSA-N 267.281 0.997 0 40 CCAB CCOCCN1CCN(Cc2nnc(C)o2)CC1 69627343 FFWSEPFYBYKFLY-UHFFFAOYSA-N 254.334 0.532 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 14119977 BGRISNGGGNOIHW-CQSZACIVSA-N 293.298 0.681 0 40 CCAB Cn1cc(CC(=O)N2CCC[C@H](n3cncn3)C2)cn1 72235054 QFMOHMXCUAVGGB-LBPRGKRZSA-N 274.328 0.418 0 40 CCAB C[C@@H](CC(N)=O)NC(=O)Nc1cccc(S(C)(=O)=O)c1 72295162 VEIYZWPWYQZLAI-QMMMGPOBSA-N 299.352 0.476 0 40 CCAB O=C([C@H]1CCCN1C(=O)[C@@H]1CCCO1)N1CCSCC1 78648535 HZOFEGDWSUTSOJ-NEPJUHHUSA-N 298.408 0.732 0 40 CCAB CCCCS(=O)(=O)NC1CCN(C(C)=O)CC1 74792870 IPPXWVUUQDDKCV-UHFFFAOYSA-N 262.375 0.717 0 40 CCAB COCc1nc(C)cc(N2CCC[C@@H](OCCO)C2)n1 75052380 FNUAGZAXFFPIKF-GFCCVEGCSA-N 281.356 0.909 0 40 CCAB COc1ccc(C)cc1[C@@H](C)NC(=O)[C@@H]1CNC(=O)N1 89612001 FHVBKRYHYSEACZ-KOLCDFICSA-N 277.324 0.862 0 40 CCAB CNC(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1 67801063 MQVAWICNAYCARF-UHFFFAOYSA-N 271.361 0.722 0 40 CCAB CC(C)OCCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 4064041 BLTYHKOYVOKCHR-OHTBPHCPSA-N 295.335 0.668 0 40 CCAB CC(C)c1ccc(CNC(=O)C(=O)NC[C@@H](C)O)cc1 408708348 XYSQGSPGSQPVKN-LLVKDONJSA-N 278.352 0.923 0 40 CCAB CCn1c(N2CCOCC2)nc2c(C)nn(C)c2c1=O 32651731 BQHXMIYVSVNYPN-UHFFFAOYSA-N 277.328 0.295 0 40 CCAB NC(=O)COc1ccc(NC(=O)[C@H]2CCCO2)cc1 31183810 GCEZLXMFRSANNG-LLVKDONJSA-N 264.281 0.668 0 40 CCAB CCOC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 217366770 LFHITZOMKXJXIC-GHMZBOCLSA-N 291.369 0.811 0 40 CCAB C[C@@](O)(CNC(=O)c1nccnc1N)c1ccsc1 77638112 ANHBZUANGAYYME-GFCCVEGCSA-N 278.337 0.758 0 40 CCAB C[C@@H]1C(=O)N(C)CCN1C(=O)c1ccccc1-n1ccnn1 188619603 SEDYILAHSSLMON-LLVKDONJSA-N 299.334 0.570 0 40 CCAB O=C(O)C1CCC(N[C@H]2CCS(=O)(=O)C2)CC1 36644176 RRJCUEASPPHVJV-RTBKNWGFSA-N 261.343 0.407 0 40 CCAB CC[C@H](CSC)NC(=O)N1CCS(=O)(=O)CC1 181496266 YTCAKQVPFJCJCR-SECBINFHSA-N 280.415 0.568 0 40 CCAB CC(C)[C@@](C)(O)CNS(=O)(=O)CCN1CCCC1 192700260 JRGXKEMKCBEKGK-LBPRGKRZSA-N 278.418 0.409 0 40 CCAB CN1C=C(C(=O)O)C(c2ccccc2)=NS1(=O)=O 98212419 RHXBKTKJHATSEO-UHFFFAOYSA-N 266.278 0.634 0 40 CCAB O=C(c1ccco1)N1CCN(C(=O)n2ccnc2)CC1 98211215 VQPNXNLRYVFVEW-UHFFFAOYSA-N 274.280 0.902 0 40 CCAB Cn1cccc1C(=O)NC[C@H]1OC[C@@H]2CCNC[C@H]12 96056283 PCJBRNUXVIPHDZ-GMXVVIOVSA-N 263.341 0.379 0 40 CCAB COC[C@H]1CN(C(=O)C2CCOCC2)Cc2cnn(C)c21 96198235 DIHYJBWDMUVRSR-CYBMUJFWSA-N 293.367 0.919 0 40 CCAB Cc1cc(-c2noc(CNC(=O)c3cn(C)nn3)n2)no1 238877237 OJBPDADIUXQLRG-UHFFFAOYSA-N 289.255 0.092 0 40 CCAB Cc1ccc(-n2nnnc2N2CCS(=O)(=O)CC2)cc1 96461068 GOBLJOOYVWQIGI-UHFFFAOYSA-N 293.352 0.206 0 40 CCAB COCc1cccc(CNS(=O)(=O)N(C)C)c1 48667511 YNGKQEOUZPETGU-UHFFFAOYSA-N 258.343 0.729 0 40 CCAB CC(C)S(=O)(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257332242 XWJNSBSTOSXFFK-QWRGUYRKSA-N 263.359 0.340 0 40 CCAB C[C@]1(C(N)=O)CN(Cc2cccc(C(=O)O)c2)CCO1 257210419 BUMWHBOBEDYAJP-CQSZACIVSA-N 278.308 0.461 0 40 CCAB Cc1cc(CN2Cc3ccnn3CC[C@@H]2CO)n(C)n1 585097630 OHSOCUVOELNCKO-CYBMUJFWSA-N 275.356 0.692 0 40 CCAB CCOC[C@@H]1CCn2nccc2CN1CC(=O)N(C)C 585097385 KOBZLZQTSSCJCN-ZDUSSCGKSA-N 280.372 0.582 0 40 CCAB C[C@H](CNC(=O)[C@@H](C)n1cccn1)N1CCOCC1 46268379 OWDNASBBKFKZEW-VXGBXAGGSA-N 266.345 0.281 0 40 CCAB O=C(Cc1ccc2c(c1)CCO2)N[C@H]1CCCNC1=O 49499678 OPIBQYBUYLIWQO-LBPRGKRZSA-N 274.320 0.559 0 40 CCAB C[C@H](N)CCNS(=O)(=O)c1c[nH]c2ncccc12 63170924 QAGCNTQKFUYSHD-QMMMGPOBSA-N 268.342 0.579 0 40 CCAB CCC(=O)N1CCC(O)(c2cnc(OC)nc2OC)CC1 72398190 YRLGYVMOJJUTGY-UHFFFAOYSA-N 295.339 0.714 0 40 CCAB CC(C)N1C[C@@H](O)[C@H](n2ccc3c(C(N)=O)ccnc32)C1 1615160495 ZOGLJBDQLZNSHP-CHWSQXEVSA-N 288.351 0.761 0 40 CCAB COc1ccc(C[C@H](C)C(=O)N[C@@H]2CNC[C@H]2OC)cc1 1548448043 IOVRUFBFBDISNL-NILFDRSVSA-N 292.379 0.977 0 40 CCAB COCCNC(=O)Cc1csc(NC(=O)C2CC2)n1 9659489 JSCYPHLXKSZIIV-UHFFFAOYSA-N 283.353 0.797 0 40 CCAB COCc1nsc(N2CC[C@@H](N(C)C(C)=O)C2)n1 1888853228 WRVIHALEJSPCIK-SECBINFHSA-N 270.358 0.742 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CN(c3nccs3)C[C@H]2C1 1888860451 HSVYIEKJLCCLAM-IUCAKERBSA-N 273.383 0.471 0 40 CCAB CN1C=Nc2c(ncn2[C@@H]2CC[C@@H](CO)O2)[C@@H]1O 5883809 YWTQNDFEJJIOOG-LAEOZQHASA-N 252.274 0.149 0 40 CCAB CC(C)CCc1nc2c(c(=O)n(C)c(=O)n2C)n1C 13284682 IOCWOIVPUXQAGB-UHFFFAOYSA-N 264.329 0.559 0 40 CCAB CCCCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 13582040 LMFPADZEHDWWLD-UHFFFAOYSA-N 297.336 0.295 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)NC1=NCCS1 16807976 QVXHWQLUANFUTM-ZETCQYMHSA-N 267.310 0.617 0 40 CCAB CCS(=O)(=O)N1CC[C@@H](c2cc(=O)nc(C)[nH]2)C1 205672888 KGIQDMHBKUGVAR-SECBINFHSA-N 271.342 0.217 0 40 CCAB CN1CC[C@H](N2CCC[C@@H](NC(=O)C3CC3)C2)C1=O 1006518861 DHKIQRCSALSPCG-NEPJUHHUSA-N 265.357 0.208 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc4ccsc34)C[C@@H]12 1163346379 IJSSSNKNMWADLW-KNVOCYPGSA-N 274.305 0.400 0 40 CCAB COCCNS(=O)(=O)c1cc(NC(C)=O)ccc1C 21870963 DDHGILIOYDJCNI-UHFFFAOYSA-N 286.353 0.878 0 40 CCAB O=C(O)c1cccc(C(=O)NC2CCS(=O)(=O)CC2)c1 36332578 VMMLCWTVISEQJE-UHFFFAOYSA-N 297.332 0.692 0 40 CCAB COc1ccc(C=O)cc1Cn1cnc2c(cnn2C)c1=O 2694096 WVWAMYLXAWTJQY-UHFFFAOYSA-N 298.302 0.999 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1CN2CCN(C2)C1 19324901 VSMZCVPZSMWZIM-UHFFFAOYSA-N 271.317 0.320 0 40 CCAB O=C1NCCN1C(=O)NC[C@@H]1CCCN1c1ncccn1 618257072 QATNQNCIBJVIHC-JTQLQIEISA-N 290.327 0.180 0 40 CCAB NN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C1=O 586553 BCQQLTGEGWIIEP-GFCCVEGCSA-N 270.292 0.137 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)Cn1ccc(=O)n(C)c1=O 40513909 TURNVQDAEZKTJK-MNOVXSKESA-N 279.340 0.242 0 40 CCAB COc1ccc([C@H](CO)CC(=O)NCCN(C)C)cc1 1757221 DBWBJYRIRDZYAD-ZDUSSCGKSA-N 280.368 0.839 0 40 CCAB C/C(O)=C(/C(=O)NC[C@@H]1CCCO1)C1=NCCN1 103593953 VIILOWJLOGETEW-CUQRQBARSA-N 253.302 0.115 0 40 CCAB O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCS(=O)(=O)CC1 102373887 QKMHADAYTXQFCO-DCAQKATOSA-N 257.355 0.680 0 40 CCAB COCCNC(=O)Cn1nc(-c2ccco2)ccc1=O 15861087 ZJCQRBBWGSUFAV-UHFFFAOYSA-N 277.280 0.266 0 40 CCAB CCn1cc(NC(=O)N[C@H]2CC(=O)N(C3CC3)C2)cn1 83843590 QOLSUJCLYJFNAL-VIFPVBQESA-N 277.328 0.788 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccccn4)C(=O)[C@@H]13)O2 100001716 XSEHIJHACSPQOL-UUIJZJDISA-N 286.287 0.448 0 40 CCAB Cc1cc(C(=O)O)c2c(=O)nc(S)n(C)c2n1 20604781 CGHCEVJAEXPUGF-UHFFFAOYSA-N 251.267 0.624 0 40 CCAB C[C@H]1COCCN1[C@H](C)CNC(=O)c1cccn1C 106851652 NUXNNAFHIXEONQ-NEPJUHHUSA-N 265.357 0.864 0 40 CCAB CCCn1nc(C(=O)N(C)Cc2cnn(C)c2)ccc1=O 24473993 GJHAEGIPRPEIED-UHFFFAOYSA-N 289.339 0.659 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)c2ccc(C(=O)O)s2)C1 35185736 PKRANASQVNQEQO-SSDOTTSWSA-N 282.321 0.784 0 40 CCAB CC(=O)N1CCN(C(=O)COc2ccccc2F)CC1 3290662 NCQOFZXFXWVSPE-UHFFFAOYSA-N 280.299 0.895 0 40 CCAB O=C(Nc1nncs1)N[C@H]1CCCCNC1=O 44968211 WOZHVMDIQJYWLQ-LURJTMIESA-N 255.303 0.328 0 40 CCAB CCN1C(=O)C(=O)N(C[C@H]2CC2(Cl)Cl)C1=O 36393374 QCNKPZIKBXKMKG-RXMQYKEDSA-N 265.096 0.991 0 40 CCAB O=C(C[C@@H]1COC[C@H]2CNC[C@@H]12)NCc1ccco1 306143641 YHRIYFITNWXHKW-WZRBSPASSA-N 264.325 0.768 0 40 CCAB CN(CC(=O)NCC1CC1)S(=O)(=O)c1cccs1 12737105 XCRWXTYOLHOGHF-UHFFFAOYSA-N 288.394 0.895 0 40 CCAB COCCNC(=O)CN(C)Cc1nnsc1Cl 49825055 RDVXMXWRQDNDQR-UHFFFAOYSA-N 278.765 0.386 0 40 CCAB O=CN1CCN(C(=O)Cn2ccc3ccccc32)CC1 4676557 BITPUIKSYQCAST-UHFFFAOYSA-N 271.320 0.942 0 40 CCAB COCCNC(=O)CN1C(=O)CC2(CCCC2)C1=O 8250086 XXCMJYJHVLGFEJ-UHFFFAOYSA-N 268.313 0.068 0 40 CCAB COC(=O)Cc1c(O)ccn(CCc2cnc[nH]2)c1=O 5625578 YVGOUJPLKYCYKT-UHFFFAOYSA-N 277.280 0.235 0 40 CCAB Nc1nc(NC(=O)/C=C/C(=O)O)nn1-c1ccccc1 4871873 FMUFTIANTTYEBU-VOTSOKGWSA-N 273.252 0.429 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2cnc(C)cn2)CC1 69816690 PIJCVDLCEUTRHI-GFCCVEGCSA-N 278.356 0.314 0 40 CCAB CC12CN3CC(C)(CN(C1)C3C(C)(C)CO)C2=O 19330067 QHJXJECFAWZKCC-UHFFFAOYSA-N 252.358 0.558 0 40 CCAB biogenic c1cnnc(N2CCC[C@H]2CNCc2cc[nH]n2)c1 72254091 MLJUPRFHDALYTG-LBPRGKRZSA-N 258.329 0.958 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCCn2ncnc21 97013270 VLXGEPDPKXWSMB-SECBINFHSA-N 297.340 0.696 0 40 CCAB COc1nc(NC(=O)CCc2cncc(F)c2)n[nH]1 97048546 ULYUXVZKDVNRGQ-UHFFFAOYSA-N 265.248 0.919 0 40 CCAB CCOCC(=O)N1CCN(c2ccnc(C)n2)CC1 97115748 VQSLQXADHVUFRO-UHFFFAOYSA-N 264.329 0.470 0 40 CCAB C[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccccc1 84714586 ZFXDABMAYFZMKJ-JQWIXIFHSA-N 254.355 0.915 0 40 CCAB CC(C)c1noc(CCC(=O)NC[C@H](C)C(=O)O)n1 95970610 VBDPCJFYRCCMCS-QMMMGPOBSA-N 269.301 0.963 0 40 CCAB O=C1CNC(=O)N1C1CCN(C[C@H]2CCOC2)CC1 348930147 RXRUMPNSBDQOAT-SNVBAGLBSA-N 267.329 0.039 0 40 CCAB Cc1cc(NC(=O)N[C@@H]2CCCn3ncnc32)n(C)n1 408404123 NWJPCYURTQWNFA-SECBINFHSA-N 275.316 0.977 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(CO)C(=O)O 218014492 NSYRSKBNEOYAOD-CKYFFXLPSA-N 270.306 0.260 0 40 CCAB Cn1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)n1 36610917 GOHXWMJBMFXTBN-IFFSRLJSSA-N 261.281 0.882 0 40 CCAB CCC(C)(C)C(=O)N(C)CCNS(C)(=O)=O 79096049 HSGRMKRATLFZOY-UHFFFAOYSA-N 250.364 0.430 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 35153430 CPSMBILYGPIPPN-UHFFFAOYSA-N 282.365 0.825 0 40 CCAB CC(C)(C)OC(=O)N(C1CC1)[C@H]1CCN(C(=O)CN)C1 79409345 XDSBMRSBRRFXDF-NSHDSACASA-N 283.372 0.946 0 40 CCAB CCS(=O)(=O)N1CCC(c2nc(C)no2)CC1 49336322 YCRLXTZZEYSJOJ-UHFFFAOYSA-N 259.331 0.907 0 40 CCAB CCN(CC)C[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O 514288375 BRAWAUPXXPJRJH-QLFBSQMISA-N 279.384 0.641 0 40 CCAB biogenic,in-vitro CC(C)(C)OC(=O)N[C@]1(CN)C[C@@H]1CS(C)(=O)=O 96525610 KNLOGSRVAIWECG-KCJUWKMLSA-N 278.374 0.273 0 40 CCAB Cc1cc(S(=O)(=O)NC[C@@]2(O)CCOC2)ccc1F 178984188 PBMMWXOWIIDXNF-LBPRGKRZSA-N 289.328 0.564 0 40 CCAB CCOc1ncnc2c1CCN(S(=O)(=O)CC)CC2 96255628 HCSCNVUYAQGWSI-UHFFFAOYSA-N 285.369 0.626 0 40 CCAB O=C([C@H]1CCCO1)N1CC[C@@]2(C[C@H](n3cnnc3)CO2)C1 96072865 JQCDWYAKPZGKJA-OUCADQQQSA-N 292.339 0.390 0 40 CCAB c1ccc(NC[C@@H]2CO[C@]3(CNCCOC3)C2)nc1 96240670 ITBFLGIOFHPMNO-OCCSQVGLSA-N 263.341 0.889 0 40 CCAB OCCOCCOCCOCCOCC(F)(F)F 258839852 WRLCZARSFIXUQS-UHFFFAOYSA-N 276.251 0.607 0 40 CCAB NC[C@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCO1 41161908 MZIRRFUMJCQBOC-NSHDSACASA-N 278.308 0.258 0 40 CCAB Cc1cccc(N2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)n1 257279378 OGGYTNHFAYTNPR-VXGBXAGGSA-N 287.323 0.093 0 40 CCAB Cn1cc(CNCCN2CCOCC2)c(C(F)(F)F)n1 256050220 DFIQBRQXFQKQIB-UHFFFAOYSA-N 292.305 0.861 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)/C=C/c2ccnn2C)[C@H]1O 585289268 HAZMLWSSHANTMV-MBWJUEOUSA-N 279.340 0.478 0 40 CCAB O=C(NCCOc1ccccc1)N1CCO[C@@H](CO)C1 78829203 HVQCLVSFQDGAII-CYBMUJFWSA-N 280.324 0.468 0 40 CCAB COCCN1[C@@H](C)CN(C(=O)[C@@H](N)C(C)C)C[C@H]1C 195554734 VMPRSIJZSYHPPF-XQQFMLRXSA-N 271.405 0.537 0 40 CCAB O=C1CN(CC(=O)Nc2ccc(F)c(F)c2)CCN1 3540103 VOWQCWUHCAPQTM-UHFFFAOYSA-N 269.251 0.335 0 40 CCAB CC1(C)CC(=O)c2cc([C@@H]3OC[C@@H](O)[C@H]3O)[nH]c2C1 5462494 NCTHVEJTPJTEPK-UPJWGTAASA-N 265.309 0.963 0 40 CCAB CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N1O[C@]13C(=O)O2 5742333 IBWARBOFSUICEE-GECZURGSSA-N 259.283 0.005 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)c3ccc(Cl)o3)CC2)N1 22281761 UWFYGAUZGRACQO-UHFFFAOYSA-N 297.698 0.747 0 40 CCAB CN(C)C(=O)[C@H]1CCCN(Cc2cnn(C)c2)C1 72367996 SNDFNARNDJGCCX-LBPRGKRZSA-N 250.346 0.720 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)CC1(O)CCC1)CC2 1614938691 PHLDOHMMXZRKBY-LLVKDONJSA-N 296.367 0.188 0 40 CCAB CC(C)CNC(=O)[C@@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]1O2 1565545173 BDRULBZFRSDQTF-QJPTWQEYSA-N 298.358 0.877 0 40 CCAB O=C(NCCc1ccccc1)C(=O)NCC1(CO)CC1 49462201 ZQYCFQVGFGJXKJ-UHFFFAOYSA-N 276.336 0.234 0 40 CCAB O=C(NCc1cccnc1)C(=O)Nc1n[nH]c2ncccc12 40285176 VQVZRBFOHPCJQA-UHFFFAOYSA-N 296.290 0.608 0 40 CCAB O=C(CCN1CCN(CCO)CC1)Nc1ccc(F)cc1 20290301 WHTIVQBWGFLBKP-UHFFFAOYSA-N 295.358 0.764 0 40 CCAB Cc1noc(C)c1CSCC(=O)NCC(N)=O 70244308 SBKCZLPKXCBKPY-UHFFFAOYSA-N 257.315 0.126 0 40 CCAB COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)C(C)C 1588095 WAEWENKNDLRDHU-UHFFFAOYSA-N 281.268 0.471 0 40 CCAB CN(CC(=O)N[C@@H]1CCCCNC1=O)C1CCCC1 46054733 PHEJGQJPINXQLA-GFCCVEGCSA-N 267.373 0.646 0 40 CCAB CC(=O)Nc1ccc(CC(=O)NCC(=O)NC2CC2)cc1 6990636 MVDKLDOUSFBJRP-UHFFFAOYSA-N 289.335 0.582 0 40 CCAB Cn1ncc2c(NC[C@@H](O)CN3CCCCC3)ncnc21 52131480 KGQDDNAZEUMNIE-LLVKDONJSA-N 290.371 0.622 0 40 CCAB CC(=O)Nc1cccc(CNC(=O)CCS(C)(=O)=O)c1 32924348 GPTOENRSTRBXFW-UHFFFAOYSA-N 298.364 0.696 0 40 CCAB O=C1NC[C@@H](C(=O)NCc2ccccc2Cn2cccn2)N1 89813937 DFTNQRCBVQNSMT-ZDUSSCGKSA-N 299.334 0.229 0 40 CCAB CC(=O)N1CCO[C@]2(CCCN(C[C@H]3CCOC3)C2)C1 107282718 UYVWESKNGUPQHN-CABCVRRESA-N 282.384 0.736 0 40 CCAB C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@@H]1/C=C/[C@H](O)[C@H](C)O 105152887 WEDIEMBZPFJDNC-XMDMPDKVSA-N 298.335 0.868 0 40 CCAB biogenic,in-vitro O=C(O)[C@@]12[C@H]3[C@@H]4[C@H]1[C@H]1[C@H]4[C@H]3C3(OCCO3)[C@]12Br 104080425 NRCDDCNCNQHXNF-PEQMIVRKSA-N 299.120 0.699 0 40 CCAB CCOC(=O)C1=C(C)O[C@@]2(O)C[C@H]1[C@@H]1CO[C@@H]2O1 100741170 MCZHXNNYIMTKRZ-MMSPYSMKSA-N 256.254 0.304 0 40 CCAB CN(Cc1ccncc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 42869300 KYSDBLRAABKNNF-LLVKDONJSA-N 283.353 0.410 0 40 CCAB CCCCN(C)S(=O)(=O)NCC(=O)NC(C)C 26761438 VQCUTQVYHPGRJX-UHFFFAOYSA-N 265.379 0.077 0 40 CCAB O=C1CS(=O)CC(=O)N1c1cccc(Cl)c1 1388238 XUQYOUGWWKSTJN-UHFFFAOYSA-N 257.698 0.962 0 40 CCAB CC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 20058793 MCSARUKOYIMDPS-UHFFFAOYSA-N 286.335 0.587 0 40 CCAB CN1C(=O)N[C@](C)([C@H]2CCCN(C[C@H]3CCOC3)C2)C1=O 107059251 JSSKWEWUYMVJIB-TYNCELHUSA-N 295.383 0.675 0 40 CCAB O=C(O)[C@H]1CCCN(c2nc3nc[nH]c(=O)c3s2)C1 21775282 FYKKYXVMNIPJDZ-LURJTMIESA-N 280.309 0.681 0 40 CCAB Cc1cc(C)n(CC(=O)N2CC[C@@H](C(=O)O)C2)n1 62119196 IOGIJEZLXANSOB-SNVBAGLBSA-N 251.286 0.433 0 40 CCAB Cc1cc(NC(=O)N[C@H]2CCS(=O)(=O)C2)no1 44889712 IZPKJPHMJWSBDD-ZETCQYMHSA-N 259.287 0.292 0 40 CCAB CN(C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)C1CCCC1 44893008 CTDYUQWCBLQXBE-CMDGGOBGSA-N 291.351 0.498 0 40 CCAB OC[C@H]1[C@@H](O)[C@@H](O)[C@H](O)CN1CCCC1CCCCC1 22055286 WAOKCSPMSBLULX-YJNKXOJESA-N 287.400 0.106 0 40 CCAB in-vitro Cc1ccc(C(=O)NCCNC(=O)c2cccnc2)cn1 4985563 DTFFJLDVNBQKHK-UHFFFAOYSA-N 284.319 0.945 0 40 CCAB CN1CCO[C@@H](CNCc2cccc(C(N)=O)c2)C1 69810368 BCGNFCVRKNZQNW-ZDUSSCGKSA-N 263.341 0.206 0 40 CCAB COCCNC(=O)N1CCC[C@@H]1[C@H](O)C(F)(F)F 71913601 FDFOAODBJPNGLQ-SFYZADRCSA-N 270.251 0.730 0 40 CCAB C[C@@H](CNC(=O)c1cccn1C)N1CCOC[C@H]1C 71900324 NUXNNAFHIXEONQ-NWDGAFQWSA-N 265.357 0.864 0 40 CCAB CCC(=O)N1CCCN(Cc2nc(CCOC)no2)CC1 89941714 ZJTVDUUUSJIMFY-UHFFFAOYSA-N 296.371 0.703 0 40 CCAB Cc1ccoc1C(=O)N1CCN(C[C@H](C)O)CC1 71871109 HSZOJTCYUMYMPA-NSHDSACASA-N 252.314 0.727 0 40 CCAB CCN1CCC[C@@H]1CNS(=O)(=O)[C@@H](C)COC 97165421 YQMSCPBIVBPPSB-WDEREUQCSA-N 264.391 0.425 0 40 CCAB COCCOCCCNS(=O)(=O)Cc1cc(C)on1 95394572 LMODDZHHANJYST-UHFFFAOYSA-N 292.357 0.456 0 40 CCAB COC(=O)CN1C(=O)N[C@](C)(c2ccsc2)C1=O 78404245 AWTMIYMJFXVCSN-LLVKDONJSA-N 268.294 0.688 0 40 CCAB C[C@H](C(=O)N(C)c1cccnc1N(C)C)S(C)(=O)=O 79722527 CJGPCXICDVMHLP-SECBINFHSA-N 285.369 0.544 0 40 CCAB O=C(NS(=O)(=O)c1cnccn1)[C@H]1C[C@@H]1C1CC1 152420925 HBRGCJDNXUQLRH-BDAKNGLRSA-N 267.310 0.328 0 40 CCAB COC[C@](C)(O)CNC(=O)Nc1ccc2c(c1)OCO2 70644088 LTXXFVBJTFGCFQ-CYBMUJFWSA-N 282.296 0.934 0 40 CCAB Cc1noc(C2=CC=CN3C2=NNC32CCNCC2)n1 72332529 CYLBHKGIZUKEHC-UHFFFAOYSA-N 272.312 0.587 0 40 CCAB O[C@@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 72397377 XOFPTOIYRRFOQY-CYBMUJFWSA-N 278.356 0.270 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C(=O)O 218525112 XJTYOEJIKVMSHZ-KKZNHRDASA-N 289.740 0.633 0 40 CCAB NS(=O)(=O)c1cncc(Cl)c1N1CCOCC1 72210709 FJBVQZUZJWLCLC-UHFFFAOYSA-N 277.733 0.219 0 40 CCAB O=C(Nc1cnn([C@@H]2CCOC2)c1)c1cnccn1 211124318 RUKXXVFNJCAWLL-SNVBAGLBSA-N 259.269 0.887 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)CN 218084215 YCKXHOVRZDNTML-UPJWGTAASA-N 284.381 0.252 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCCCN1 80995971 RSLDTRICNBVPJW-QWRGUYRKSA-N 254.330 0.683 0 40 CCAB CCn1ncc(N2CCC(N)CC2)c(Cl)c1=O 96516190 MOWDGLLJTCUSOZ-UHFFFAOYSA-N 256.737 0.844 0 40 CCAB COCCNC(=O)[C@]12COC[C@H]1CN(CC1CC1)C2 96208600 ABJNVRUFNIELMX-TZMCWYRMSA-N 268.357 0.107 0 40 CCAB CNC(=O)[C@@H]1CCCN([C@@H](CN)C(F)(F)F)C1 96529455 ZOMAYVSAGWWQNG-SFYZADRCSA-N 253.268 0.334 0 40 CCAB CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)N3CCCC3)C[C@H]2O1 96216520 BBXFSRFOFYFCKW-SDDRHHMPSA-N 281.356 0.428 0 40 CCAB C[C@@H]1CN(C(=O)Nc2ccn(CCN(C)C)n2)CCO1 96435347 XDERMWJLOQUYFJ-LLVKDONJSA-N 281.360 0.697 0 40 CCAB O=C1OC[C@@H]2[C@H](OCc3ccccc3)[C@H](O)[C@H](O)CN12 255187115 BISFWKDRQHAXLE-LPWJVIDDSA-N 279.292 0.128 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)CN2CCCCCC2)C1 257294594 QUVJNWTYNFDBEV-HNNXBMFYSA-N 283.416 0.387 0 40 CCAB O=C1CC[C@H](NC(=O)CCCOc2ccccc2)C(=O)N1 89754647 IFIZLTXMCRWGQC-LBPRGKRZSA-N 290.319 0.767 0 40 CCAB COCCNC(=O)CN1CCC(N2CCCCC2)CC1 4968985 HPFWIQDWCBNTRU-UHFFFAOYSA-N 283.416 0.699 0 40 CCAB CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N1O[C@@]13C(=O)O2 5963901 IBWARBOFSUICEE-IDDIREFESA-N 259.283 0.005 0 40 CCAB CN1C(=O)c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2C1=O 19388259 PYBCOAMFUMOOPA-ZETCQYMHSA-N 288.259 0.350 0 40 CCAB COCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 19936345 STMDMJNUHOHGPB-UHFFFAOYSA-N 272.282 0.046 0 40 CCAB O=C(C1CCC1)N1CCC(N2C(=O)CNC2=O)CC1 253471110 BGEHWRKFHZPQMZ-UHFFFAOYSA-N 265.313 0.329 0 40 CCAB COc1cc(NCC(=O)NC(N)=O)cc(OC)c1OC 20042453 OVKQVXVOTDENKH-UHFFFAOYSA-N 283.284 0.319 0 40 CCAB CN1C[C@]2(CCN(C(=O)c3nccs3)C2)COCC1=O 2037985108 YBNUMRCWWNWZRE-ZDUSSCGKSA-N 295.364 0.464 0 40 CCAB COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(O)(C(F)(F)F)CC1 89951239 RYDOIJWWYKKRPE-JGVFFNPUSA-N 295.257 0.711 0 40 CCAB O=C1[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2CCN1CCO 1565546317 ZEMNOCGJYUCXHT-WDEREUQCSA-N 284.331 0.178 0 40 CCAB CCOC(=O)C(=O)Nc1c(C)nc2sccn2c1=O 8902612 DMARBKTTXHHWFZ-UHFFFAOYSA-N 281.293 0.566 0 40 CCAB Cc1cc(CN(C)C(=O)C2=NN(C)C(=O)CC2)no1 31115412 GUDXRBRYEDDXSI-UHFFFAOYSA-N 264.285 0.550 0 40 CCAB CCOC(=O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@@H]2OCCCN2C(=O)[C@H]13 1424546 DNPZPPHKBCNQCS-PREJHDKISA-N 279.292 0.078 0 40 CCAB biogenic Cc1ncsc1C(=O)NC[C@H](C)N1CCOCC1 40529886 XQPVQJCJCSUQBE-VIFPVBQESA-N 269.370 0.902 0 40 CCAB OCCC[C@H](O)CCC(O)CC[C@@H](O)CCCO 1561476 AUJRATLNOKRMKI-RYUDHWBXSA-N 264.362 0.175 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(C3CCCCC3)[C@H]2C1 3072016 MYLHZKWKSNUCKI-ZJUUUORDSA-N 274.411 0.675 0 40 CCAB Cn1c(=O)c2cn(-c3ccc(O)cc3)cc2n(C)c1=O 205289 JRMPKYZDXSUXLH-UHFFFAOYSA-N 271.276 0.734 0 40 CCAB COC(=O)c1ccc(N2C[C@H](C(=O)OC)CC2=O)cc1 45953162 JETMEISSCWXNJC-SNVBAGLBSA-N 277.276 0.999 0 40 CCAB NC(=O)C1CCN(C(=O)COC(=O)c2cccs2)CC1 7534215 TYXQXQUIPXMNDL-UHFFFAOYSA-N 296.348 0.629 0 40 CCAB CCC[C@@H](NC(N)=O)C(=O)Nc1ccc(CCO)cc1 60366918 NRJSOQQOZLDZKZ-GFCCVEGCSA-N 279.340 0.997 0 40 CCAB COCCCNC(=O)C(=O)[C@@H]1C(=O)Nc2ccccc21 101815159 FASVQPQIVXUOIJ-LLVKDONJSA-N 276.292 0.444 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2CC(O)C1 101046683 NMAXXBPLFWFCTA-VXGBXAGGSA-N 285.303 0.607 0 40 CCAB NC(=O)c1csc(C(=O)N[C@@H]2CCCCNC2=O)c1 53478273 AWWOJQOSNNZZGK-MRVPVSSYSA-N 281.337 0.246 0 40 CCAB CC(=O)O[C@H](C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 104393512 DRGGRGCCCZZWAL-MIMYLULJSA-N 251.282 0.889 0 40 CCAB CCN1C[C@H](C(=O)N[C@H]2COc3ccccc3C2)CC1=O 58293602 PZSJHHBMLMSDPH-CHWSQXEVSA-N 288.347 0.975 0 40 CCAB COc1ccc2c(c1)OC[C@H](C(=O)NCCNC(C)=O)C2 58295059 DMGZOOQUPSBFQL-GFCCVEGCSA-N 292.335 0.499 0 40 CCAB NNc1nc2ccccc2c(=O)n1CCN1CCOCC1 408712830 VLXYSDKMQYAPDN-UHFFFAOYSA-N 289.339 0.014 0 40 CCAB COC[C@@H](C)N(C)C(=O)NC[C@H]1CCS(=O)(=O)C1 48273433 POQOCDNHHWMPCP-NXEZZACHSA-N 278.374 0.097 0 40 CCAB CCNC(=O)c1cc(F)ccc1NS(C)(=O)=O 48693675 SALQVQDMODJFRW-UHFFFAOYSA-N 260.290 0.947 0 40 CCAB COCc1ccccc1C(=O)N1CCO[C@@H](C(=O)O)C1 49871585 XRPSFGBMXJDKTQ-GFCCVEGCSA-N 279.292 0.759 0 40 CCAB Cc1cccc(N(CC(N)=O)[C@@H]2SC(=O)N(C)C2=O)c1 4450730 IJABXXBMBODSNT-GFCCVEGCSA-N 293.348 0.938 0 40 CCAB O=C(NCC[C@@H]1CNCc2ccnn21)N1CCCC1 306129314 IAMALWKZZCGITJ-LLVKDONJSA-N 263.345 0.723 0 40 CCAB CCn1cc(C2CCN(CCC(N)=O)CC2)cn1 65541072 HZWCTKGICXAVPQ-UHFFFAOYSA-N 250.346 0.958 0 40 CCAB Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)no1 8935373 AXVIUFSNRQCDMZ-UHFFFAOYSA-N 291.311 0.706 0 40 CCAB CCc1ccc(C(=O)NCCN2C(=O)CNC2=O)o1 78693315 RWDZSFNRWBYQJD-UHFFFAOYSA-N 265.269 0.124 0 40 CCAB Cc1cc(C)c(CNC(=O)CCn2ccnn2)c(=O)[nH]1 72278048 NJKLONSNAKDATL-UHFFFAOYSA-N 275.312 0.290 0 40 CCAB Cc1n[nH]c([C@H]2CN(Cc3nnc(C4CC4)o3)CCO2)n1 72300124 GOOYQABMQUKYPO-SNVBAGLBSA-N 290.327 0.947 0 40 CCAB CC[C@H](C)[C@@](C)(O)CNS(=O)(=O)c1cnn(C)c1 95433075 VFPDOXAXKQTUGU-ONGXEEELSA-N 275.374 0.496 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CCOc1ccc(F)cc1 88374817 PPXKOFVVZHDFGM-LBPRGKRZSA-N 297.282 0.907 0 40 CCAB COc1ccc(CC(=O)N2CCOC[C@@H]2C(=O)O)cc1 88373797 WQTCAYHNLCOIJN-GFCCVEGCSA-N 279.292 0.550 0 40 CCAB CC(=O)NCCCNC(=O)Nc1ncccc1F 95942262 LUYHVGGRIMOGHN-UHFFFAOYSA-N 254.265 0.868 0 40 CCAB COC(=O)[C@@H]1CN(Cc2ccccn2)C[C@@H](C)O1 89496950 ZRAOIATXMNZGLW-PWSUYJOCSA-N 250.298 0.844 0 40 CCAB CCC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 69535933 HHFBMRYGXTWBCA-QWRGUYRKSA-N 275.370 0.591 0 40 CCAB Cc1cc(N2CCC(C(=O)O)CC2)n2ncnc2n1 35206206 QYQBLIFZYHWFFY-UHFFFAOYSA-N 261.285 0.734 0 40 CCAB CC(C)NC(=O)[C@@H]1CCCN(c2ccc3nncn3n2)C1 32102601 SVCJLNWJPQAOJD-LLVKDONJSA-N 288.355 0.865 0 40 CCAB CCCNC(=O)c1cc(C)nc(N2CCOCC2)n1 71195499 XBQVKTILQGJVSU-UHFFFAOYSA-N 264.329 0.761 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)C1(CN)CN 218083372 BITOPZIZDMDYRD-QWHCGFSZSA-N 298.408 0.500 0 40 CCAB COc1cccc(O[C@H](C)C(=O)N2CCN(C=O)CC2)c1 38771215 YXMRLTLGVGRWFB-GFCCVEGCSA-N 292.335 0.763 0 40 CCAB NCC(=O)N1CCC[C@@H]1c1nccnc1Nc1ncccn1 72367524 PWXILCCYNLXMSR-SNVBAGLBSA-N 299.338 0.632 0 40 CCAB CC(=O)N[C@H]1CCCC[C@H]1N(CC(=O)O)C1CC1 79405181 GGNLZSJAXLXQDL-NWDGAFQWSA-N 254.330 0.983 0 40 CCAB COc1ccc(S(=O)(=O)NC[C@H](C)n2cncn2)cc1 72398029 AKAXVAVMYYGEQE-JTQLQIEISA-N 296.352 0.826 0 40 CCAB Cc1cccc(-n2c(=O)cc(C(=O)O)[nH]c2=O)c1C 222648286 CYVCVBFWABJPCK-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB Cc1csc(C(=O)N[C@@H]2C[C@@H](CO)[C@H](O)C2)c1 85469378 WTOMKOQTOPRPEB-IVZWLZJFSA-N 255.339 0.918 0 40 CCAB CN1C[C@@H](C(=O)N2CCN(Cc3ccco3)CC2)CC1=O 46176496 KWXSMZIAEGWLKJ-LBPRGKRZSA-N 291.351 0.402 0 40 CCAB O=C(NN1CCCCC1=O)[C@@H]1NCCc2ccccc21 195543381 GOMQFINMRLZCOF-CQSZACIVSA-N 273.336 0.917 0 40 CCAB CS(=O)(=O)C[C@]1(c2cccc(F)c2)OC[C@@H](CO)O1 96531707 JUWKGVRTDIILTA-NEPJUHHUSA-N 290.312 0.431 0 40 CCAB O=C(NC1CC1)[C@@H]1C[C@]12CCN(C(=O)c1ccno1)C2 96227600 OZYHXOLMPVICFU-HZMBPMFUSA-N 275.308 0.805 0 40 CCAB CCOC[C@H]1CN(C(=O)COC)Cc2cnn(C)c21 96060097 BFHVTEIRKBDADK-LLVKDONJSA-N 267.329 0.529 0 40 CCAB CS(=O)(=O)N1Cc2ccnn2C[C@H](COCC2CC2)C1 247553242 WNUCTLVGQFCFPO-GFCCVEGCSA-N 299.396 0.701 0 40 CCAB Cc1cccnc1CN1CCN(C)C[C@@H](C(=O)N(C)C)C1 257211705 BZZWLAQVKZROOS-CQSZACIVSA-N 290.411 0.842 0 40 CCAB Cc1nc([C@@H]2COCCN2)cc(N2CCC(O)CC2)n1 257269378 MPSGXARUBJQCJL-ZDUSSCGKSA-N 278.356 0.407 0 40 CCAB CC(=O)N[C@H]1CCN(Cc2cc(C)on2)CC[C@@H]1O 257254559 KDQCBFVUEBASHK-STQMWFEESA-N 267.329 0.444 0 40 CCAB CNc1cc(C)nc([C@@H]2COCCN2C(=O)CCOC)n1 257225601 FGYOPBPHHYQLHB-NSHDSACASA-N 294.355 0.763 0 40 CCAB O=C(O)[C@]12[C@H]3[C@H]4[C@H]1[C@@H]1[C@H]2[C@H]3[C@@]1(Br)C41OCCO1 252470077 ZGOHSJGPNWPPHD-PXFAYILVSA-N 299.120 0.699 0 40 CCAB O=C(O)CC[C@H]1CCCCN1C(=O)CCn1cncn1 50921639 YDAQWUKRFSEUOB-LLVKDONJSA-N 280.328 0.914 0 40 CCAB CN1CCN(Cc2ccncc2)C[C@H](C(=O)N(C)C)C1 257244316 IKTQWLWHFRAPAS-CQSZACIVSA-N 276.384 0.533 0 40 CCAB Cc1cc(C(=O)NCc2cn(C)cn2)n2nccc2n1 257313369 USCSCDWFKVTALQ-UHFFFAOYSA-N 270.296 0.701 0 40 CCAB NC(=O)CCN1CCC[C@@](O)(COc2cccc(F)c2)C1 585269554 YQJJDPSJZLACPZ-HNNXBMFYSA-N 296.342 0.907 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)/C=C/c2cccnc2)CCO1 43701914 KNZFPQCLKXODQY-UFFNRZRYSA-N 262.265 0.407 0 40 CCAB CN(C)S(=O)(=O)NCCN1CCc2sccc2C1 48907552 ZDTILSQMKWTUTD-UHFFFAOYSA-N 289.426 0.502 0 40 CCAB COc1ncccc1C(=O)N1C[C@H]2[C@H](N)CC[C@H]2C1 186925417 MDNRHCOBIWDHSO-MVWJERBFSA-N 261.325 0.900 0 40 CCAB COC[C@H](O)CN1CC[C@H](Cc2cnn(C)c2)C1 110657243 AHYYEUWEQZTTEW-DGCLKSJQSA-N 253.346 0.292 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccc(C)o2)C1=O 5006484 FEFRFLGLGVDLOL-WEVVVXLNSA-N 264.237 0.654 0 40 CCAB CC1(C)O[C@H]2[C@@H](CO)O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 15205446 POORJMIIHXHXAV-JDDHQFAOSA-N 260.286 0.375 0 40 CCAB CC1(C)C[C@@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@@](O)(CO)[C@@]23C1 35465663 JKCIUIFXYRQALX-XJBSTHHPSA-N 296.319 0.330 0 40 CCAB biogenic,in-vitro CCCS(=O)(=O)N1CCC(NC(=S)NC)CC1 36847724 ZOUZSTPERGPTSZ-UHFFFAOYSA-N 279.431 0.285 0 40 CCAB CC(=O)N1CCN([C@H]2CCN(C(C)C)CC[C@@H]2O)CC1 2037849846 UNDRCOJQAHLSAR-GJZGRUSLSA-N 283.416 0.384 0 40 CCAB O=C1COC2(CCN(C(=O)C3CC(F)(F)C3)CC2)CN1 1565544959 VPOWYHZHAXPXCZ-UHFFFAOYSA-N 288.294 0.539 0 40 CCAB COc1cc(N2CCC(C(=O)NC3CC3)CC2)ncn1 2086881973 ODSAVBDTWKRXJD-UHFFFAOYSA-N 276.340 0.980 0 40 CCAB CCC[C@H](C)NC(=O)CN1CCS(=O)(=O)CC1 58915989 XQUZQARCFWGERA-JTQLQIEISA-N 262.375 0.022 0 40 CCAB CN(CC(=O)NC1CC1)C(=O)[C@H]1Cc2ccccc2O1 83857526 IRMFWHSNEOSLKL-CYBMUJFWSA-N 274.320 0.727 0 40 CCAB CC(=O)N[C@@H](CC(=O)NS(C)(=O)=O)c1ccc(C)cc1 40543854 FUDRMKHCZKJSJE-LBPRGKRZSA-N 298.364 0.638 0 40 CCAB CCOC(=O)C(=O)Cc1nc2ccccc2n(C)c1=O 1556581 GEYVGKSIHPFWJD-UHFFFAOYSA-N 274.276 0.608 0 40 CCAB CC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1 223771 JNXNQMJFKJBQPM-UHFFFAOYSA-N 277.336 0.979 0 40 CCAB Cn1nncc1CNC[C@H](O)c1ccc(F)c(F)c1 89741147 YJPGZRZOIZDLEC-LBPRGKRZSA-N 268.267 0.917 0 40 CCAB COc1ccc(S(=O)(=O)NCC(=O)O)cc1F 11804144 KLJMFTBVZNPQAL-UHFFFAOYSA-N 263.246 0.197 0 40 CCAB CC(C)CN1C[C@H](C(=O)Nc2nncs2)CC1=O 29783792 JGRGIKUSWDNNEH-MRVPVSSYSA-N 268.342 0.981 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCC[C@H]1C(=O)O 11949456 ALUJUYLZWNYHEC-KXUCPTDWSA-N 289.353 0.181 0 40 CCAB in-vitro Cc1ccn([C@H](C)C(=O)Nc2cn(C)nc2C(N)=O)n1 2778241 YDIQKCAIYMFFGN-MRVPVSSYSA-N 276.300 0.224 0 40 CCAB CC(=O)N[C@H](Cc1ccc2c(c1)OCCCO2)C(=O)O 69554194 FWPBAXGQMXKREJ-LLVKDONJSA-N 279.292 0.980 0 40 CCAB COc1ccc(OC)c(CN2CCN(CC(N)=O)CC2)c1 23248778 NLGMQCVAFOVLCX-UHFFFAOYSA-N 293.367 0.307 0 40 CCAB Cc1cccc2nc(C(=O)NCCCC(N)=O)cn12 42925248 KQDPPRMHYPAMKX-UHFFFAOYSA-N 260.297 0.638 0 40 CCAB CN1CCO[C@@H](CNCc2c[nH]nc2-c2cccnc2)C1 105471319 VNBZKXMHJNDOEM-AWEZNQCLSA-N 287.367 0.892 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2S(=O)(=O)Cc2ccccc2)N1 107816372 COBQPTUZQUVLEJ-NWDGAFQWSA-N 280.349 0.479 0 40 CCAB CNC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC)cc1 44866466 AMZAIUCFHWFAEO-ZKXNXJMVSA-N 262.309 0.959 0 40 CCAB O=C1CN(C(=O)Nc2ccc(F)cc2F)CCN1 10222783 UURDVCWOZWCYFE-UHFFFAOYSA-N 255.224 0.929 0 40 CCAB Nc1nnc(SCn2nnc3ccccc3c2=O)s1 3343805 AMLJMSZRWUDWLB-UHFFFAOYSA-N 292.349 0.975 0 40 CCAB COCC(=O)N1CCN(C(=O)Nc2ccccn2)CC1 48349048 ZKQRJWRXWSNANJ-UHFFFAOYSA-N 278.312 0.404 0 40 CCAB O=C(Nc1nncs1)c1cnc2sccn2c1=O 48325106 ZVRDCJTUYVFZCP-UHFFFAOYSA-N 279.306 0.860 0 40 CCAB CCN(CC)S(=O)(=O)N1CCC[C@@H](C)[C@@H]1CN 70177498 JAQPQDHYXKRMHT-MNOVXSKESA-N 263.407 0.632 0 40 CCAB Cc1nccc(C(=O)NCC(C)(C)N2CCOCC2)n1 48708345 UXWBBJFVZJZAML-UHFFFAOYSA-N 278.356 0.626 0 40 CCAB CCN1CCN(C(=O)[C@H](C)Sc2nncn2C)CC1 49536183 LKCYQRXLLSEFFL-JTQLQIEISA-N 283.401 0.460 0 40 CCAB CC[C@@H](O)CN1CCC[C@@H](N(C)S(C)(=O)=O)C1 75768206 WPLVNLLGTIVAQS-GHMZBOCLSA-N 264.391 0.113 0 40 CCAB COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccnc1 4371881 TVYPPZZZQNWCJR-LBPRGKRZSA-N 291.307 0.899 0 40 CCAB COCC[C@@H](C)NC(=O)N1CCN(Cc2ccon2)CC1 76086892 QYEHFQCXYANRLS-GFCCVEGCSA-N 296.371 0.927 0 40 CCAB CCCc1n[nH]c([C@H]2CN([C@@H]3CCOC3=O)CCO2)n1 76049646 PMGBRLBNQXKHHU-NXEZZACHSA-N 280.328 0.446 0 40 CCAB CN1C(=O)S[C@H](N(CC(N)=O)c2ccccc2)C1=O 4450728 XMIXCXOPUFDPHS-NSHDSACASA-N 279.321 0.630 0 40 CCAB CC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCc2nccn2C1 65516986 CCXQTLUVUKWQDH-NWDGAFQWSA-N 276.340 0.325 0 40 CCAB COc1ccnc(N2CCc3nn(C)c(=O)cc3C2)n1 76064284 DXJWBWQGFIRBTC-UHFFFAOYSA-N 273.296 0.142 0 40 CCAB CN1CCO[C@H](CNCC(=O)NCCC2=CCCCC2)C1 69899136 KLLQTQWQCYZCFS-OAHLLOKOSA-N 295.427 0.913 0 40 CCAB CC(C)(O)CN1CCN(c2ccc3nncn3n2)CC1 69815853 IGVWHWQPTVRJLE-UHFFFAOYSA-N 276.344 0.017 0 40 CCAB O=C(O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1F 5511668 PPUGLYUCQHZSTM-GOSISDBHSA-N 277.248 0.737 0 40 CCAB CCCS(=O)(=O)NCCc1cn2nc(C)c(C)nc2n1 6665084 HDXDOXPVCJZFEV-UHFFFAOYSA-N 297.384 0.613 0 40 CCAB O=C(CN[C@@H]1CCCN(c2cccnn2)C1)N1CCCC1 69947486 NSSVCCPVPLOJKL-CYBMUJFWSA-N 289.383 0.657 0 40 CCAB CCc1ncc2c(n1)CN(CCCNS(C)(=O)=O)CC2 69950959 CUBYTQOAJWHVSO-UHFFFAOYSA-N 298.412 0.336 0 40 CCAB O=C(c1cccc2ccnn12)N1CCOC[C@@H](O)C1 77379032 FTLVDOFDQRNZLS-NSHDSACASA-N 261.281 0.168 0 40 CCAB CNC(=O)CSc1nncn1-c1ccc(OC)nc1 78412814 CKZCWNJZSUMSOW-UHFFFAOYSA-N 279.325 0.509 0 40 CCAB COCCNC(=O)N1CCC[C@@H]1[C@@H](O)C(F)(F)F 71913603 FDFOAODBJPNGLQ-HTQZYQBOSA-N 270.251 0.730 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2cccc3[nH]ncc23)CC1 71871181 HDWLUTPMBGEVTH-LLVKDONJSA-N 288.351 0.702 0 40 CCAB C[C@@H](C(=O)N[C@H]1CCc2nccn2C1)n1cncn1 72278853 SRZLFIQJANPSBG-UWVGGRQHSA-N 260.301 0.167 0 40 CCAB COC(=O)C[C@H](NC(=O)c1cn[nH]c1C)C1CC1 89544412 QZQVGPQFGKGNNG-JTQLQIEISA-N 251.286 0.790 0 40 CCAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@H]1CO 36431209 MPOXQBRZHHNMER-XFWNPWRDSA-N 254.326 0.818 0 40 CCAB biogenic CC[C@H]1COCCN1C(=O)c1ccc(=O)n(C)n1 77521247 VFBDBRMXHKKOOP-VIFPVBQESA-N 251.286 0.031 0 40 CCAB Cn1cc(C(=O)N2CCC(Oc3cnccn3)CC2)cn1 72351088 ZFQVNPLWYXCEBT-UHFFFAOYSA-N 287.323 0.894 0 40 CCAB COc1nn(C)cc1C(=O)NCC[C@@H](O)c1ccco1 77110773 ZNAKABWBDOQVEP-SNVBAGLBSA-N 279.296 0.875 0 40 CCAB CNC(=O)c1cccnc1N1CCN(CC(C)C)C(=O)C1 195571696 PMOJMNWASNSGPX-UHFFFAOYSA-N 290.367 0.746 0 40 CCAB COc1cc([C@H]2CNC(=O)[C@@H]2C(=O)O)cc(OC)c1OC 40449422 YJBQRZSWQQWJKN-LDYMZIIASA-N 295.291 0.627 0 40 CCAB CN1C(=O)c2ccccc2O[C@H]2CN(C3COC3)C[C@H]21 514289719 NTDDETCQPPCETH-OCCSQVGLSA-N 274.320 0.603 0 40 CCAB biogenic,in-vitro CCNC(=O)c1sc(N(C)S(C)(=O)=O)nc1C 225880405 ATNHPXIXMXYXPU-UHFFFAOYSA-N 277.371 0.597 0 40 CCAB O=C(C[C@H]1Cn2ncnc2NC1=O)Nc1cccnc1 40386628 UNMBBTZKQBKTKC-QMMMGPOBSA-N 272.268 0.270 0 40 CCAB CNS(=O)(=O)C[C@H]1CCCN1c1cc(C)nc(C)n1 96455851 GYHQFEJMJBMDRA-LLVKDONJSA-N 284.385 0.611 0 40 CCAB O=C(CO)N1CC[C@]2(CC(=O)N(c3ccccc3)C2)C1 96239419 YAPRDCBTMGTZDJ-HNNXBMFYSA-N 274.320 0.634 0 40 CCAB CCS(=O)(=O)N1C[C@H]2CN(Cc3ccncc3)C[C@@H]2C1 96080797 OBSSKCVEWWRLFB-ZIAGYGMSSA-N 295.408 0.795 0 40 CCAB Cn1c(N2CCC[C@H](C(=O)O)C2)nc2c(c1=O)CCC2 96516824 PPPKPBFSBCVZOH-VIFPVBQESA-N 277.324 0.570 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)c3ccno3)CC[C@H]2C1 247965561 HOWGFDSSVBDTLI-CMPLNLGQSA-N 265.313 0.467 0 40 CCAB CN1C(=O)CCC[C@H]2CN(C(=O)c3ncccn3)CC[C@H]21 257275726 NQQNMJAWJQNGPM-NWDGAFQWSA-N 288.351 0.950 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(C)=O 257216832 CWGXWWNKBRRHRG-CQSZACIVSA-N 275.352 0.465 0 40 CCAB CN(C(=O)C1CCOCC1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257261435 LHHHJLXJMQEDOE-RBSFLKMASA-N 296.411 0.859 0 40 CCAB CNc1nccnc1[C@@H]1CN(c2cnccn2)CCO1 257333777 YCZOCKYNKJPILE-JTQLQIEISA-N 272.312 0.886 0 40 CCAB COc1nccn2c(CNC(=O)c3cccn3C)nnc12 253473135 RSCGAMDTMREOHW-UHFFFAOYSA-N 286.295 0.401 0 40 CCAB Cn1ccc(CN2CCCC[C@H]2C(=O)N2CCOCC2)n1 270787514 LFWVXMHSJXQAJF-AWEZNQCLSA-N 292.383 0.633 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccoc2)[C@@H]1O 585285229 AMJMIKDBWNUFLN-MXWKQRLJSA-N 255.270 0.126 0 40 CCAB CC(C)N1C[C@]2(COCCN(c3cnccn3)C2)CC1=O 585104814 ULHFIIRSDVFIKI-HNNXBMFYSA-N 290.367 0.940 0 40 CCAB CONC(=O)c1ccc(N2CCCS2(=O)=O)cc1 53496522 RVEVEERVRUBADT-UHFFFAOYSA-N 270.310 0.518 0 40 CCAB COCCN1CCC(NC(=O)c2ccccn2)CC1 85468022 WOWCBHCHGGJPOK-UHFFFAOYSA-N 263.341 0.922 0 40 CCAB CSC[C@@H](C)C(=O)N(CCO)CCN1CCOCC1 95430213 LOSKTYDFGZVEFY-GFCCVEGCSA-N 290.429 0.139 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(C[C@@H]3CCOC3)C2)C1=O 89869836 PSSLGFGXHQNZHY-SMDDNHRTSA-N 281.356 0.428 0 40 CCAB O[C@H]1[C@H](NCC2CCCC2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1 1534640243 ZIGLLAZHDXFPFJ-XGFWRYKXSA-N 294.355 0.084 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)c2ccco2)n1 12488263 SXKBEZSQJVOOCJ-UHFFFAOYSA-N 263.257 0.470 0 40 CCAB CC[C@@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 13582042 ITUFYCFAWWMKEL-SSDOTTSWSA-N 297.336 0.293 0 40 CCAB N[C@@H]1N=C2N=CC(c3ccc(Cl)cc3)=N[C@@H]2C(=O)N1 14982036 VWXZQERYUWUOJS-JOYOIKCWSA-N 275.699 0.353 0 40 CCAB CCCCc1ncc(CNC[C@@H]2COC[C@@H](OC)[C@H]2O)[nH]1 643585655 VZVPDQDARMHPDF-KYOSRNDESA-N 297.399 0.864 0 40 CCAB CC(=O)N1C[C@H](OCCN(C)C)[C@H]2OCCC[C@H]21 2055718068 CRAJTLXLJADOMW-AGIUHOORSA-N 256.346 0.343 0 40 CCAB O=C(Cn1ncccc1=O)N[C@H]1CCN(c2ccccn2)C1 206828729 UPOSEXUSVUAYIY-LBPRGKRZSA-N 299.334 0.033 0 40 CCAB CCc1noc(C)c1C(=O)O[C@H](C)C(=O)N1CCNC1=O 7931107 UHYSSQUOJCBMKJ-MRVPVSSYSA-N 295.295 0.643 0 40 CCAB COc1ccc(-n2cnc3c(N)nc(N)nc32)cc1 1678082 QJNZHIBMALXZSJ-UHFFFAOYSA-N 256.269 0.989 0 40 CCAB COC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O 3010432 VKFDJBFIVUKVCL-ZWNOBZJWSA-N 292.335 0.412 0 40 CCAB Cc1sc2ccccc2[n+]1C[C@H](O)CS(=O)(=O)O 3043097 WXHMYAFUJOOFPI-VIFPVBQESA-O 288.370 0.746 0 40 CCAB CCS(=O)(=O)CC(=O)NCCc1cccs1 46138296 VDUNCHPUYZPUJD-UHFFFAOYSA-N 261.368 0.842 0 40 CCAB Cn1c(=O)cc(O)c2c(=O)n(Cc3ccccc3)cnc21 103717185 SKSBXBYOMRAQMU-UHFFFAOYSA-N 283.287 0.849 0 40 CCAB Cn1ncc(Br)c1[C@@H]1N[C@@H](C(=O)O)CS1 2784767 LTVOQAMEINQNNA-IYSWYEEDSA-N 292.158 0.971 0 40 CCAB NC(=O)CN1CCC(NC(=O)Nc2ccccc2F)CC1 23053308 DRHUKBCJCWXUKB-UHFFFAOYSA-N 294.330 0.897 0 40 CCAB O=C(NC[C@H]1C[C@H]2C=C[C@H]1C2)C(=O)Nc1ccn[nH]1 101137425 YKBXXUSMICGYEE-LPEHRKFASA-N 260.297 0.677 0 40 CCAB O=S(=O)(NC[C@H]1CCCO1)c1cccc2nonc12 3015106 CWSRKIQMKNFYOD-MRVPVSSYSA-N 283.309 0.680 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2ccc(Cl)o2)CCO1 43700813 XSPLZBZZOFOEFM-SSDOTTSWSA-N 259.645 0.859 0 40 CCAB CC(C)N(C(=O)CSc1n[nH]c(=O)n1C)C(C)C 43940783 NOBRSDDJPZCVMP-UHFFFAOYSA-N 272.374 0.846 0 40 CCAB CCc1cc2c(=O)n(CC(=O)NC)cnc2s1 57953998 KMQJEBCFORTPCM-UHFFFAOYSA-N 251.311 0.766 0 40 CCAB CCC[C@H]1NC(N[N+](=O)[O-])=NC(C)=C1C(=O)OCC 408732796 ZEJXJNXCCDXCJJ-MRVPVSSYSA-N 270.289 0.733 0 40 CCAB Cc1cccc(CNC(=O)C(=O)NCCCO)c1 408707012 HRUVPBKLGAXZAK-UHFFFAOYSA-N 250.298 0.110 0 40 CCAB N[C@@H]1CC[C@@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 91544578 PWJMMHADEKKKLT-ZIAGYGMSSA-N 288.395 0.853 0 40 CCAB Cc1nc(CN2CCc3ncnc(N(C)C)c3C2)no1 65462374 CYCZUOZAMZWYLO-UHFFFAOYSA-N 274.328 0.792 0 40 CCAB O=C(CCC(=O)NC[C@H]1CCCO1)NCc1ccco1 4549751 PTIIBUVCQUTURG-GFCCVEGCSA-N 280.324 0.971 0 40 CCAB C[C@H](O)CN1CCC(CN(C)CC(=O)N2CCC2)CC1 69901502 FBZPNAOZEOWSJT-ZDUSSCGKSA-N 283.416 0.243 0 40 CCAB Cc1ccccc1C(=O)OCc1nc(N)nc(N)n1 6986886 FHBHVSXFKQEJTG-UHFFFAOYSA-N 259.269 0.701 0 40 CCAB COC(=O)c1ccc(O[C@H](C)C(=O)NC(N)=O)c(OC)c1 7033262 AWROIESRCKHBJF-SSDOTTSWSA-N 296.279 0.444 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)SC(=S)N1CCCC1 7669309 FBFFMTURKVCEQJ-SSDOTTSWSA-N 275.399 0.944 0 40 CCAB C[C@H](O)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12 92572994 XAIGCQXRXNTHAY-GXSJLCMTSA-N 262.309 0.568 0 40 CCAB Cn1cccc1C(=O)NC(=O)CSc1nccn1C 9218311 CJOFYRKGUZHGBW-UHFFFAOYSA-N 278.337 0.807 0 40 CCAB CCNC(=O)COC(=O)c1cc(OC)ccc1O 9479456 LHJZLYDPCQPBQV-UHFFFAOYSA-N 253.254 0.694 0 40 CCAB C[C@H](O)CN1CCN(C(=O)Cc2ccccc2F)CC1 71870988 JMGYGPFVXRBRQL-LBPRGKRZSA-N 280.343 0.893 0 40 CCAB CCCCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 89954764 HUPZHRNHPLQNDY-NEPJUHHUSA-N 260.403 0.638 0 40 CCAB OCCn1ncc2c(NC[C@H]3CCOC3)ncnc21 97200326 MRKBPEZMDXNNMJ-SECBINFHSA-N 263.301 0.267 0 40 CCAB Cc1nnc(O)c(C(=O)NC[C@@H]2CCC[C@H]2O)c1C 89160057 QDQILUNNFZTMFX-VHSXEESVSA-N 265.313 0.690 0 40 CCAB CCS(=O)(=O)CCN(CC(N)=O)C(C)(C)C 89272360 LLOIWBCWVFJYBA-UHFFFAOYSA-N 250.364 0.007 0 40 CCAB CCC(CC)C(=O)N1CCC[C@@H](CS(N)(=O)=O)C1 78912770 HQSHRWSJNSEMMT-SNVBAGLBSA-N 276.402 0.950 0 40 CCAB Cc1ccccc1[C@@H]1C[C@H]1C(=O)NCc1n[nH]c(=O)[nH]1 75093067 KQXOUOVVRZAVEC-WDEREUQCSA-N 272.308 0.826 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(CN)CO 218379730 PYTQDOJNELBUHW-MGPQQGTHSA-N 283.393 0.833 0 40 CCAB CCCNC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1 35485330 RRURAGJGXDTZRO-RISCZKNCSA-N 289.379 0.732 0 40 CCAB O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)Nc1ccn[nH]1 44921809 YKBXXUSMICGYEE-KXUCPTDWSA-N 260.297 0.677 0 40 CCAB O=C(O)CN1CCN(CC(=O)NCc2ccccc2)CC1 35126753 URGAPWRRXRJGAV-UHFFFAOYSA-N 291.351 0.005 0 40 CCAB O=C(COc1cccc(-n2ccnn2)c1)NC1CC1 97376259 KKRIINABBFIJMG-UHFFFAOYSA-N 258.281 0.925 0 40 CCAB O=C(COc1ccccc1)N[C@@H]1CCc2n[nH]c(=O)cc2C1 238847898 ITLROKMYIKJHBZ-GFCCVEGCSA-N 299.330 0.822 0 40 CCAB CCS(=O)(=O)[C@@H](CO)C(=O)c1ccc(N)cc1 96518798 POYOGAROVNKNCO-JTQLQIEISA-N 257.311 0.247 0 40 CCAB Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)n1 257248421 JDQPGLVEFFWFNI-SNVBAGLBSA-N 295.368 0.630 0 40 CCAB CC(C)N1C[C@@H](C(=O)NC[C@@H]2CCCO2)CC1=O 52411707 RPYPBYQMFROKCY-QWRGUYRKSA-N 254.330 0.539 0 40 CCAB CC(=O)NC(=O)[C@@]1(CCCc2cnccn2)CCCN1 257292404 QLHKSZRCJWEUTR-CQSZACIVSA-N 276.340 0.584 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](CC(=O)N(C)C)C1 585095386 UAJODOWZGSWNCC-WXHSDQCUSA-N 290.367 0.901 0 40 CCAB O=C1CC[C@@H](C(=O)OCC(=O)N2CCCCCCC2)CN1 51574270 WXTVKYITDHTBNO-GFCCVEGCSA-N 296.367 0.849 0 40 CCAB Cc1ccc(O)c(CNC[C@H]2CN(C)CCO2)n1 69377678 IOUZLCDOEXDFCT-NSHDSACASA-N 251.330 0.516 0 40 CCAB CCOCCN1CCN(C[C@H](O)c2ccco2)CC1 69628598 JRWRSCSCDZIGDG-ZDUSSCGKSA-N 268.357 0.967 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCC[C@@H](COC)C1 110590992 PNMBIVVECUFCCT-NXEZZACHSA-N 257.334 0.189 0 40 CCAB Nc1nccc2c1ncn2C1=CC(CO)=C(O)[C@H]1O 1560410226 RIRRJGHBKYHIID-NSHDSACASA-N 260.253 0.033 0 40 CCAB COCc1nc2c([nH]1)OC(N)=CC21CCN(C)CC1 5686961 RKXSEVNQXYKAHA-UHFFFAOYSA-N 264.329 0.712 0 40 CCAB Cn1c(COc2cccc(F)c2)cc(=O)n(C)c1=O 12972793 ALKNHNFDJWUQEC-UHFFFAOYSA-N 264.256 0.802 0 40 CCAB O=C(O)[C@@H]1CCC(=O)N(c2nc3ccccc3[nH]2)N1 17043736 CFJSMCVAYFOWIV-VIFPVBQESA-N 260.253 0.648 0 40 CCAB COCC(=O)N1CCC[C@@H](Oc2ccc(C)nn2)C1 225460464 XOPDQMFTILGQBJ-LLVKDONJSA-N 265.313 0.801 0 40 CCAB CCn1c(SCC(N)=O)nc2c(c1=O)S[C@@H](C)C2 4107910 KNGUFFVJCCNWSI-LURJTMIESA-N 285.394 0.877 0 40 CCAB COc1ccc2nnc(CNC(=O)c3cccn3C)n2n1 238884003 PSQVMUNPVRDNGP-UHFFFAOYSA-N 286.295 0.401 0 40 CCAB O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1ccco1 390831841 VJQHCSOBUYTKPP-SNVBAGLBSA-N 298.306 0.726 0 40 CCAB Cc1nnc2c(N(C)C3CN(c4cnccn4)C3)nccn12 1889138876 RRPVIIDRMYHQIH-UHFFFAOYSA-N 296.338 0.548 0 40 CCAB Cc1cncnc1N1CCN(Cc2ccn(C)c(=O)c2)CC1 1776009013 GDICHNMGMUJYSJ-UHFFFAOYSA-N 299.378 0.806 0 40 CCAB COc1ccnc(C(=O)N2CCOC[C@H]2C(=O)O)c1 683311505 OBIILGOCURYQDE-JTQLQIEISA-N 266.253 0.016 0 40 CCAB COc1ccc(-c2cnn3nnnc3n2)cc1OC 4776724 FHBUKBQAIRXUQN-UHFFFAOYSA-N 258.241 0.599 0 40 CCAB COc1cc2c(cc1OC)CN(C(=O)CCN)CC2 11755231 JGRAQFKMIMYQHK-UHFFFAOYSA-N 264.325 0.937 0 40 CCAB COc1cc(O)c2c(c1C)[C@@](C)(O)[C@H](CO)OC2=O 31162193 CUCFSOKADUSMPF-ZANVPECISA-N 268.265 0.448 0 40 CCAB biogenic,in-vitro c1cnn(-c2nc(-n3cccn3)nc(-n3cccn3)n2)c1 32297660 TYFDLFGIPWUEGU-UHFFFAOYSA-N 279.267 0.429 0 40 CCAB COc1ccc(/C=c2/sc3nc(=O)cnn3c2=O)cc1 55688 KURJWPCCYVCWHE-UXBLZVDNSA-N 287.300 0.068 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNC(=O)c2ccc(O)nn2)C1 40107569 LXKFIXYTCNFQDA-PHIMTYICSA-N 278.356 0.890 0 40 CCAB CCc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)o1 40511009 MKSGBIYDTODDIQ-QMMMGPOBSA-N 257.311 0.759 0 40 CCAB O=C(NCCN1C(=O)CSC1=O)C1CCCC1 40554738 DHEZTDBDEOIZGD-UHFFFAOYSA-N 256.327 0.988 0 40 CCAB COC1=CCN2CN3CC=C(OC)CN3CN2C1 19168324 OQQYVSHAPOQLQK-UHFFFAOYSA-N 252.318 0.041 0 40 CCAB COC(=O)c1cc(C)sc1NC(=O)[C@H]1CC(=O)NN1C 1237979 FBYITEXJZGGTGG-MRVPVSSYSA-N 297.336 0.517 0 40 CCAB O=c1oc(-c2ccc(O)cc2)nn1CN1CCOCC1 1717612 KUVSIJNBIJIRPM-UHFFFAOYSA-N 277.280 0.499 0 40 CCAB CN(C(=O)CC[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 46196935 BWCFDYQHTSAYNK-GHMZBOCLSA-N 275.370 0.591 0 40 CCAB CCN(CC)CCNC(=O)c1nn(C)c(=S)nc1O 56693587 OGWPZJFNLNFDOV-UHFFFAOYSA-N 285.373 0.322 0 40 CCAB CCn1c(SCC(N)=O)nc2ccccc2c1=O 421007 BNRQAMJBYLCOLJ-UHFFFAOYSA-N 263.322 0.994 0 40 CCAB Cn1cc(C(=O)NCCNC(=O)c2ccccc2)cn1 32908223 FNZFPLXQTMRZBC-UHFFFAOYSA-N 272.308 0.580 0 40 CCAB O=C(NC[C@H](O)COc1ccccc1)c1ccc(=O)[nH]c1 41336110 UTUOVGCVLXGJRX-LBPRGKRZSA-N 288.303 0.545 0 40 CCAB COc1cc(OC)cc(C(=O)Nc2nnn(C)n2)c1 523957 FUYIFPMSWAQRQO-UHFFFAOYSA-N 263.257 0.480 0 40 CCAB CCn1ncc(C(=O)Nc2cnn(CC)c2C(N)=O)c1C 2781575 HLRIXYRMPXVAAR-UHFFFAOYSA-N 290.327 0.779 0 40 CCAB Cc1ccc(N([C@H](C)C(N)=O)S(C)(=O)=O)cc1 107897439 KKTIOOLELOZJBB-SECBINFHSA-N 256.327 0.635 0 40 CCAB NS(=O)(=O)N[C@@H]1CCCOc2ccc(F)cc21 89807186 MKWDVXIBPPTISK-SECBINFHSA-N 260.290 0.833 0 40 CCAB CN(Cc1ccn[nH]1)C(=O)c1c(C(=O)O)cnn1C 12397439 AOPFSLXKDQWOEL-UHFFFAOYSA-N 263.257 0.114 0 40 CCAB C[C@H](NC(=O)N1CCN(CC(N)=O)CC1)c1ccccc1 42846804 SHBWOELQUIDEHN-LBPRGKRZSA-N 290.367 0.560 0 40 CCAB CS(=O)(=O)NCCNC(=O)Nc1cccc(F)c1 43155443 SRFGZFVXKFQGJD-UHFFFAOYSA-N 275.305 0.496 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1 34781288 BRRIFSMHGWVMCD-UHFFFAOYSA-N 268.338 0.483 0 40 CCAB in-vitro Cc1ccnc2nc(C(=O)Nc3cnn(C)c3)nn12 25308826 NEFJVULPNQIYEC-UHFFFAOYSA-N 257.257 0.419 0 40 CCAB Cc1nc(SCC(=O)N[C@@H]2CCCNC2=O)oc1C 19559450 RHGPWRUCANETLK-SECBINFHSA-N 283.353 0.778 0 40 CCAB CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1708204 LHSGPCFBGJHPCY-QWHCGFSZSA-N 294.351 0.878 0 40 CCAB endogenous,in-man CN1CCO[C@@H](C(=O)N[C@H](CCO)c2cccs2)C1 108143168 ZQSIGXWWOXUKFE-GHMZBOCLSA-N 284.381 0.618 0 40 CCAB CNCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 62001732 NJVYQYYEKSTKQB-WDEREUQCSA-N 261.325 0.013 0 40 CCAB biogenic C[C@H](NC(=O)c1ccccc1OCC(N)=O)[C@@H]1CCCO1 27881387 APIVHZTZRKQHQX-JQWIXIFHSA-N 292.335 0.848 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(CNC(=O)CN2)C1 91304104 ROMVOPIIRBONLN-LBPRGKRZSA-N 255.318 0.085 0 40 CCAB in-vitro [O-][n+]1onc2cc(Br)c3nonc3c21 2290502 HPTQCIFQXVFPPT-UHFFFAOYSA-N 257.003 0.760 0 40 CCAB O[C@H](CN1CCC[C@H](N2CCCC2)C1)Cn1cccn1 58439202 SBCLQXRLNRJEJJ-LSDHHAIUSA-N 278.400 0.804 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)c2ccc(CN)cc2)C1 37815195 NRVRJLZKJVBGKU-AWEZNQCLSA-N 275.352 0.886 0 40 CCAB CNC(=O)[C@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 37826686 FTTPLXFEAKZNPT-CHWSQXEVSA-N 275.352 0.814 0 40 CCAB CCN(CC)C(=O)CN1CCN(Cc2cc(C)on2)CC1 48368012 MVMPZOUVUBLMMX-UHFFFAOYSA-N 294.399 0.969 0 40 CCAB CC(C)OCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 48355782 LDPBKKRSSLZRHF-VXGBXAGGSA-N 294.417 0.745 0 40 CCAB COC(=O)[C@@H]1C[C@H](N)CCN1C(=O)OC(C)(C)C 39941364 PVCVXOYIRODFJD-BDAKNGLRSA-N 258.318 0.886 0 40 CCAB CC(C)c1cc(NC(=O)CN2CCNC(=O)C2)on1 14231397 LHJUZQOJAORCKD-UHFFFAOYSA-N 266.301 0.168 0 40 CCAB C[C@H](O)CN(CCC(=O)NC(N)=O)C1CCCCC1 69842617 JLGZTKCETIHURI-JTQLQIEISA-N 271.361 0.587 0 40 CCAB NC(=O)c1ccccc1OCC(=O)NCC(F)(F)F 6788322 FMADHGNVIYUQBV-UHFFFAOYSA-N 276.214 0.843 0 40 CCAB NC(=O)[C@@H]1COCCN1c1nc(C2CC2)ns1 96009777 BKCKRXIPGVKCKT-ZETCQYMHSA-N 254.315 0.106 0 40 CCAB CC(=O)[C@@H](C)CC(=O)N1CCC(n2cc(CO)nn2)CC1 19789463 YCGREFZSYOQGPF-JTQLQIEISA-N 294.355 0.549 0 40 CCAB CCCS(=O)(=O)N1CCC[C@H](Cn2cncn2)C1 96496852 HUODMPMTEATOSS-LLVKDONJSA-N 272.374 0.730 0 40 CCAB O=C(NCc1ccco1)N[C@H]1CCCS(=O)(=O)C1 72286254 BTXUKMBVAAJWDE-VIFPVBQESA-N 272.326 0.656 0 40 CCAB COc1cccc(CN(C)[C@@H]2CCS(=O)(=O)C2)n1 72281554 TWLRGRLVXQYYGU-LLVKDONJSA-N 270.354 0.709 0 40 CCAB O=C(CCC(=O)N1C[C@@H](O)C[C@H]1CO)c1ccc(F)cc1 95451190 HQNRDIYBMWINNE-STQMWFEESA-N 295.310 0.743 0 40 CCAB O=C(OCCO)c1ccc2c(c1)C(=O)N(C1CC1)C2=O 95955832 WOTBAZGSDVPHBM-UHFFFAOYSA-N 275.260 0.594 0 40 CCAB CCn1cnnc1CNC(=O)N[C@@H](C)Cn1cccn1 89310114 DYFHSCJELNYNJL-JTQLQIEISA-N 277.332 0.382 0 40 CCAB COC(=O)[C@H](C)NC(=O)Cc1n[nH]c(=O)c2ccccc12 30886130 MFCYFNXYDRRADK-QMMMGPOBSA-N 289.291 0.143 0 40 CCAB O=C(N[C@H]1CN[C@H](CO)C1)OCc1ccccc1 39952195 NILUSIZGSVKKLJ-NEPJUHHUSA-N 250.298 0.636 0 40 CCAB in-vitro Cn1cc(C(=O)N2CCC(CC(=O)O)CC2)cn1 72344579 SSLBZBZNDRXZMW-UHFFFAOYSA-N 251.286 0.747 0 40 CCAB CC[C@]1(CC(=O)O)OCCC2=c3ccccc3=N[C@@H]21 504535399 PVIXZKVXQCFLTP-LSDHHAIUSA-N 259.305 0.883 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NC2CCCCCCC2)C1 37487420 PVTMPSBINJTCII-RYUDHWBXSA-N 261.387 0.847 0 40 CCAB CCCn1nc(C(=O)N(C)CC(=O)OCC)ccc1=O 42694331 ZCZIWJXKNMNXEQ-UHFFFAOYSA-N 281.312 0.288 0 40 CCAB COc1ccc(N[C@H](C)C(=O)N2CCOCC2)cn1 34938901 RHUSNRPRUKYFKW-SNVBAGLBSA-N 265.313 0.749 0 40 CCAB C[C@@](O)(CNC(=O)Cn1c(=O)oc2ccccc21)C1CC1 62021679 GKPJVWBZQHNYHN-OAHLLOKOSA-N 290.319 0.872 0 40 CCAB CN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)CN 79390805 WZWFOLISWWQXKZ-JTQLQIEISA-N 271.361 0.803 0 40 CCAB CN(C)CCCNC(=O)[C@H]1CCC(=O)N1Cc1ccco1 72238379 YTTZYLGTQHIELA-CYBMUJFWSA-N 293.367 0.839 0 40 CCAB COc1ccnc(N2CCN(c3ccc(C)nn3)CC2)n1 605433724 DGAYVPQABRLSPS-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB Cn1cccc1C(=O)N[C@H]1CCc2n[nH]c(=O)cc2C1 225786584 UJQSZOJUMDCXOW-JTQLQIEISA-N 272.308 0.396 0 40 CCAB COCC(=O)N1CCCn2c(nnc2Cn2cccc2)C1 96259646 PVXJSGYVGRWJJZ-UHFFFAOYSA-N 289.339 0.507 0 40 CCAB CN(Cc1ccccc1)Cc1c(N)n(C)c(=O)[nH]c1=O 97166261 ZKKWTRMJTJLSFX-UHFFFAOYSA-N 274.324 0.288 0 40 CCAB COC(=O)CCNC(=O)c1c[nH]c(=O)c2ccccc12 95473130 TYBXWOMKNXZKHP-UHFFFAOYSA-N 274.276 0.821 0 40 CCAB biogenic CNC(=O)C[C@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2O1 96209935 UYTVHKKOLRIJKM-BFHYXJOUSA-N 275.352 0.807 0 40 CCAB CCn1c(C)cc(C(=O)NC(C)(CO)CO)c1C 97098081 MZGSHBFMTITVTC-UHFFFAOYSA-N 254.330 0.598 0 40 CCAB COC[C@@H]1CN(C(=O)c2cnccn2)Cc2cncn21 247887427 RYNVUUWNXOEREB-NSHDSACASA-N 273.296 0.517 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)c2ncccn2)[C@H]1O 257323435 WKDQDRPVRIOACP-OPRDCNLKSA-N 251.286 0.087 0 40 CCAB CN1C(=O)CO[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@@H]21 257208357 BLWDOKULYAXXSP-SWICKSTGSA-N 286.331 0.768 0 40 CCAB CNC(=O)c1cccc([C@@H]2CNCCN2Cc2ncc[nH]2)c1 257327952 XDMUCVHPKUEBCY-AWEZNQCLSA-N 299.378 0.916 0 40 CCAB C[C@@]1(NCCNCc2ccccc2)CCS(=O)(=O)C1 575422853 WRYSNFJMWNGDCU-CQSZACIVSA-N 282.409 0.943 0 40 CCAB CN1C[C@@H](CO)CC12CN(Cc1ccc(CO)cc1)C2 585093918 PHXPTRVFTZBWDQ-HNNXBMFYSA-N 276.380 0.677 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)C2CCC2)Cc2cncn21 585095992 IZPVSTYBMZOLJG-LLVKDONJSA-N 262.313 0.313 0 40 CCAB COC(=O)c1cc(Br)ccc1S(N)(=O)=O 12970883 IOUZMYSQUNWZAF-UHFFFAOYSA-N 294.126 0.883 0 40 CCAB Cc1ccccc1CCNS(=O)(=O)N1CCOCC1 55414113 WEWBEWGQGMGWTH-UHFFFAOYSA-N 284.381 0.704 0 40 CCAB COC(=O)CNC(=O)c1ccccc1N1CCOCC1 69327763 FTHBSWPHBUBWLK-UHFFFAOYSA-N 278.308 0.426 0 40 CCAB COc1ccc(CC(=O)N[C@H]2CNC(=O)C2)cc1OC 75158261 LIKIVYMOQCXUNO-SNVBAGLBSA-N 278.308 0.251 0 40 CCAB CC(C)OCCCN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100166307 BLTYHKOYVOKCHR-ZAZJYDDPSA-N 295.335 0.668 0 40 CCAB C[C@@H]1CN(CC(=O)NC(=O)NC2CCCC2)C[C@@H](C)O1 12601236 MKVPDFWAQJEXFX-GHMZBOCLSA-N 283.372 0.864 0 40 CCAB O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@H]3C(=O)N1CCOCC1 5351995 DWLRZISKCWYDBW-XXFSISAASA-N 251.282 0.043 0 40 CCAB O=C(Cn1nc(-c2ccoc2)oc1=O)N1CCCC1 12154222 CSEIZYUWBRRKDK-UHFFFAOYSA-N 263.253 0.719 0 40 CCAB COC(=O)[C@](NC[C@@H]1CCCO1)(NC(C)=O)C(F)(F)F 19848881 AEVAGMQDQDFUJV-WPRPVWTQSA-N 298.261 0.323 0 40 CCAB COc1cc(OC)nc(N2CC(Cn3ccnc3)C2)n1 1889096020 FWWZWROWRPJGCE-UHFFFAOYSA-N 275.312 0.827 0 40 CCAB CCN1CCO[C@H]2CN(C(=O)c3csnn3)CC[C@@H]2C1 1565550541 DJWXMLVZFFYCHC-PWSUYJOCSA-N 296.396 0.721 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)CC3(O)CCC3)CC[C@@H]2C1 1565547779 SCPVDYOCKINZOS-CHWSQXEVSA-N 282.384 0.471 0 40 CCAB Cc1cnc(C(=O)NCc2cn(-c3cccnc3)nn2)cn1 575619414 SQNUOZOCXDQXDA-UHFFFAOYSA-N 295.306 0.691 0 40 CCAB O=C(Cn1cccn1)NCc1nc(C2CCOCC2)no1 575618815 WJYNICMUSJLLDL-UHFFFAOYSA-N 291.311 0.477 0 40 CCAB NC(=O)CN1CCC[C@@H](COc2nccs2)C1 2298172792 XNSWLPLXSMTOQP-SECBINFHSA-N 255.343 0.719 0 40 CCAB O=C1CN(C(=O)CCCC(=O)Nc2ccncc2)CCN1 40266429 HFRLKXIOHRVSME-UHFFFAOYSA-N 290.323 0.149 0 40 CCAB COc1cc(CNC(=O)c2nccnc2N)ccc1O 40512433 MCOUPRGLEYNMKO-UHFFFAOYSA-N 274.280 0.703 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1 1458116 BUBDJPVDFJRANO-UHFFFAOYSA-N 268.338 0.506 0 40 CCAB CN1C(=O)N[C@](NC(=O)c2ccco2)(C(F)(F)F)C1=O 2415314 PQAARBZWJBPYOF-VIFPVBQESA-N 291.185 0.450 0 40 CCAB COCCN1C(=O)[C@@H]2N=NN(c3ccccc3)[C@H]2C1=O 101130114 WPYOWUYMJTXVDR-GHMZBOCLSA-N 274.280 0.626 0 40 CCAB NS(=O)(=O)c1ccc(N2CCC[C@@H](CCO)C2)cc1 51895112 SNYLKKUISIHBJW-NSHDSACASA-N 284.381 0.933 0 40 CCAB O=C(CN1C(=O)CNC1=O)NCc1ccc(Cl)s1 20920573 LTPZTENDSYYOEW-UHFFFAOYSA-N 287.728 0.570 0 40 CCAB COCCOCC(=O)NCC(=O)NCc1ccccc1 32583476 IJVXEMXJFSABCR-UHFFFAOYSA-N 280.324 0.082 0 40 CCAB Cc1nnc(O)c2c1[C@@H](c1ccc(O)cc1)n1nnnc1N2 10298588 OYICUCJOKIRAIM-LLVKDONJSA-N 297.278 0.877 0 40 CCAB COc1ccccc1O[C@@H](C)C(=O)N1CCN(C=O)CC1 8480002 QWUJGWJOYTVNPZ-LBPRGKRZSA-N 292.335 0.763 0 40 CCAB CN(C)CCCNC(=O)C(=O)NCc1cccs1 9914932 BEYJBEMXVLUPJH-UHFFFAOYSA-N 269.370 0.432 0 40 CCAB Cc1noc(C)c1CC(=O)NC[C@H](C)N1CCOCC1 29959063 FPXISAPZZZOSKO-JTQLQIEISA-N 281.356 0.671 0 40 CCAB Cn1cc(C(=O)Nc2ccc(CC(N)=O)cc2)cn1 24488107 GIHVPPUZSGHFEY-UHFFFAOYSA-N 258.281 0.700 0 40 CCAB C[C@H]1CCCN([C@@H](C)CNC(=O)CCn2cncn2)C1 46952404 FOQGXXQFTAVZKN-STQMWFEESA-N 279.388 0.905 0 40 CCAB Cc1cc(CN(C)C(=O)N[C@H]2CCS(=O)(=O)C2)no1 42869993 WKSNBZOYXKCHPH-VIFPVBQESA-N 287.341 0.312 0 40 CCAB O=C(Cc1ccc2c(c1)OCCCO2)Nc1nnn[nH]1 12375094 PQSQPMHTQXBXSJ-UHFFFAOYSA-N 275.268 0.542 0 40 CCAB Cc1ccc(S(C)(=O)=O)cc1C(=O)NCC(=O)O 37433516 FXFFOJSDDGJLJN-UHFFFAOYSA-N 271.294 0.213 0 40 CCAB CC(C)CN1CCO[C@@H](CNC(=O)[C@H](C)n2cncn2)C1 106044717 DPOCRVIKOJLKNY-STQMWFEESA-N 295.387 0.312 0 40 CCAB O=C(O)CS(=O)(=O)CC(=O)Nc1cccc(Cl)c1 1396985 UBQITFQBTQCENP-UHFFFAOYSA-N 291.712 0.778 0 40 CCAB NC(=O)NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 106520699 GHCVZDHVVPUUCT-CIUDSAMLSA-N 254.286 0.551 0 40 CCAB C[C@H](C(N)=O)N1CCN(c2ccc(F)cc2)CC1 57290201 PAUDYIQAKIYHQX-SNVBAGLBSA-N 251.305 0.822 0 40 CCAB CCn1c(=O)[nH]c(=O)c2c(C(=O)NC)cc(C(C)C)nc21 56488897 PIGJNKFXDAVQGU-UHFFFAOYSA-N 290.323 0.588 0 40 CCAB CCCCC[C@H](CC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 113599128 UZTJHMFXKSHSMS-GMDXDWKASA-N 292.372 0.162 0 40 CCAB biogenic,in-vitro Cn1ccc(C(=O)NCCCOC[C@@H]2CCCO2)cc1=O 44606176 APTMYFIVZIZBIC-ZDUSSCGKSA-N 294.351 0.701 0 40 CCAB CNC(=O)NC(=O)CCSc1nncn1C(C)C 58246740 VBDKFBGYDFPZOR-UHFFFAOYSA-N 271.346 0.797 0 40 CCAB COC[C@@H](C)NC(=O)Nc1ccccc1CC(N)=O 58280073 LKDHHCZXNJSNBH-SECBINFHSA-N 265.313 0.871 0 40 CCAB CC1(C)COCCN1C(=O)COc1ccc(C(N)=O)cc1 58324889 IQIATYYXZUUNQK-UHFFFAOYSA-N 292.335 0.802 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNCCc1cnn(C)c1 58420009 JQPULXSGGVJLEN-UHFFFAOYSA-N 276.388 0.860 0 40 CCAB O=C(NC[C@@H]1CCCO1)C(=O)NC1CCCCC1 2338266 HJQPGBAGLMAKEI-NSHDSACASA-N 254.330 0.731 0 40 CCAB O=C(Nc1ccc2c(c1)C(=O)NC2)c1ccc(=O)[nH]c1 58748293 UBOTWELYXGUYOO-UHFFFAOYSA-N 269.260 0.871 0 40 CCAB O=C1CN(NC(=O)c2cc3cc(F)ccc3[nH]2)C(=O)N1 48448577 IEUTZBHCCCXYDT-UHFFFAOYSA-N 276.227 0.504 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@](C)(C(=O)O)C1 62913032 SWYPHXOCLWQIIN-JTQLQIEISA-N 255.299 0.783 0 40 CCAB CC(C)(C)C(=O)NCCCNC(=O)c1cnccn1 13568304 YSILQCFQZQHZLI-UHFFFAOYSA-N 264.329 0.759 0 40 CCAB COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 14628840 YCRKEXYTCFTDDC-NWDGAFQWSA-N 263.293 0.992 0 40 CCAB CN(C[C@@H]1COc2ccccc2O1)c1ccc2nnnn2n1 8724774 DTYPKIFFBWVOGC-SNVBAGLBSA-N 298.306 0.796 0 40 CCAB Cc1ccnc(N2CCC(S(N)(=O)=O)CC2)c1 408281476 VFKFZIQSDAHZEP-UHFFFAOYSA-N 255.343 0.647 0 40 CCAB C[C@H]1CCCN([C@@H](C)CNS(=O)(=O)NC2CC2)C1 96012602 UJMIFOKXHLYUNB-QWRGUYRKSA-N 275.418 0.693 0 40 CCAB C[C@H]1COCCN1C(=O)NCc1nnc2n1CCCCC2 89941370 GRVPITIJCTTXTC-NSHDSACASA-N 293.371 0.935 0 40 CCAB Cc1ncc2c(n1)CN(Cc1nnnn1C1CC1)CC2 72276643 FSJDIADOACWZHJ-UHFFFAOYSA-N 271.328 0.665 0 40 CCAB C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cnn(C)c1 72282410 XHNIZPQXEKCCJR-WDEREUQCSA-N 284.385 0.277 0 40 CCAB CC(=O)N[C@@H](C)C(=O)N1CCC(CN2CCOCC2)CC1 78638988 SJBVQQQFPREZDP-LBPRGKRZSA-N 297.399 0.082 0 40 CCAB Cc1cc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)n(C)n1 78788609 RZXCUCPFIGQZHG-GXTWGEPZSA-N 292.383 0.400 0 40 CCAB Cc1ccc(CCC(=O)NC[C@]2(O)CCOC2)o1 95438486 AQVUMUHCCZPEFS-CYBMUJFWSA-N 253.298 0.788 0 40 CCAB Cc1ccc(CCC(=O)NC[C@@]2(O)CCOC2)o1 95438487 AQVUMUHCCZPEFS-ZDUSSCGKSA-N 253.298 0.788 0 40 CCAB CN1CCc2nc(NC[C@H]3CCCO3)[nH]c(=O)c2C1 72415037 GWOZBHPMXCUDQM-SECBINFHSA-N 264.329 0.349 0 40 CCAB O=C(Cc1cc(F)c(F)cc1F)Nc1nn[nH]n1 79489879 DRXDJIFDNXWZKF-UHFFFAOYSA-N 257.175 0.798 0 40 CCAB CN1CCN(c2ncc(NC(=O)c3cnccn3)cn2)CC1 75161861 KMOBQRJWNRFSPX-UHFFFAOYSA-N 299.338 0.271 0 40 CCAB CC(C)n1cc(N2Cc3nc(N)ncc3C2=O)cn1 46088870 YMRFDBJBVIBCES-UHFFFAOYSA-N 258.285 0.997 0 40 CCAB COCCCNC(=S)Nc1nc(OC)cc(OC)n1 225899963 IVDAWLZDQXBPOH-UHFFFAOYSA-N 286.357 0.817 0 40 CCAB CN(CCNS(N)(=O)=O)Cc1ccc(F)cc1 96452499 MQCGUCYIAJXAPL-UHFFFAOYSA-N 261.322 0.051 0 40 CCAB OCCN1CCO[C@H]2[C@@H]1CC[C@@H]2Cn1ccnc1 96250349 PHGYABWWMIDBIO-FRRDWIJNSA-N 251.330 0.355 0 40 CCAB CN(C)CCN1CCO[C@H]2CN(Cc3ccco3)C[C@H]21 96054293 GTBHRDNYAOMYPN-CABCVRRESA-N 279.384 0.726 0 40 CCAB O=C(O)CN1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1 96245378 VSEKTKIBCQOHHE-JQWIXIFHSA-N 260.293 0.666 0 40 CCAB O=C1CO[C@@H]2CN(Cc3ccccn3)C[C@H]2N1CC1CC1 96054259 YTGJLWJQEYFYEE-HUUCEWRRSA-N 287.363 0.903 0 40 CCAB COC[C@]1(N)[C@@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242728110 YTMYGLACTHTXAC-XQQFMLRXSA-N 269.366 0.849 0 40 CCAB NC(=O)CCc1cccc([C@@H]2CCCN(CCO)C2)n1 257342833 ZQIGLRKTJGOIDR-GFCCVEGCSA-N 277.368 0.671 0 40 CCAB CC(=O)N1c2ccc(F)cc2O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H]21 257237626 HHJFAZQCUFFIDV-HUXSOILUSA-N 266.272 0.400 0 40 CCAB CN(C)C(=O)CN1CCO[C@H](CCc2ccnc(N)c2)C1 257229250 FXIYXTSHBFRZSW-CYBMUJFWSA-N 292.383 0.385 0 40 CCAB CC(C)CC(=O)N1Cc2ccnn2[C@H](C(=O)N(C)C)C1 575404643 OTLZYIZQMGREPT-LBPRGKRZSA-N 278.356 0.901 0 40 CCAB CCOC[C@@H]1Cc2c(ncn2C)CN1S(=O)(=O)CC 585094883 RYHSVSDGFPUIDE-JTQLQIEISA-N 287.385 0.533 0 40 CCAB CCc1ncncc1C(=O)NCCN1C[C@H](C)O[C@@H](C)C1 65447602 CTNOBRUWFAXYBE-RYUDHWBXSA-N 292.383 0.878 0 40 CCAB Cc1c(C(=O)N2CC[C@H](O)C2)sc2nc[nH]c(=O)c12 61705448 STSPEASZVFTRLK-ZETCQYMHSA-N 279.321 0.500 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1ccc(NC(N)=O)cc1 203806518 QUADARNXVBZRGU-UHFFFAOYSA-N 280.133 0.431 0 40 CCAB CCOc1nn(CC)cc1C(=O)N1CCOCC1 8736799 SZOPFXMBSRJMCV-UHFFFAOYSA-N 253.302 0.774 0 40 CCAB CC(=O)N(CN1C(=O)CC[C@H]1C(=O)O)c1cccc(O)c1 5602028 KXTBHBYYWXWIGE-LBPRGKRZSA-N 292.291 0.778 0 40 CCAB CCC(=O)N1CCC(O)(c2ncc(OC)nc2OC)CC1 12146650 MEIBBWBGNANPBV-UHFFFAOYSA-N 295.339 0.714 0 40 CCAB C[C@H]1NC(=S)N(Cc2ccc(-n3cccn3)nc2)C1=O 12546024 KBTWZXBJKXRKCD-SECBINFHSA-N 287.348 0.873 0 40 CCAB NC(=O)CSc1nnc(-c2cccs2)n1CC(N)=O 12798856 QBYUJQXKXOJVFJ-UHFFFAOYSA-N 297.365 0.069 0 40 CCAB O=C(N1CCOCC1)N1CC[C@@H](Oc2cccnn2)C1 225418652 BGTIIGVOOWVTHK-LLVKDONJSA-N 278.312 0.382 0 40 CCAB COC(=O)c1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1 5372443 RJWBVXDCGGRPGT-FLIBITNWSA-N 288.328 0.158 0 40 CCAB NC(=O)c1ccc(NC(=O)CNC(=O)c2ccoc2)cc1 30716340 NANKGOXEHQFMRU-UHFFFAOYSA-N 287.275 0.747 0 40 CCAB O=C1NC(=O)[C@]2(CCN(c3nc4ccc(F)cc4o3)C2)N1 892608508 QERXVDGCFTVPLA-CYBMUJFWSA-N 290.254 0.755 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](Oc2ccc(C)cn2)C1 238897652 REVNUHPAHPXQPR-GFCCVEGCSA-N 277.324 0.506 0 40 CCAB Cc1oncc1C(=O)N1CCC(N2C(=O)COC2=O)CC1 244975243 IHRFXTLAKUQOAG-UHFFFAOYSA-N 293.279 0.566 0 40 CCAB O=C(N[C@H]1CCCN(c2ncnc3n[nH]cc23)C1)C1CC1 2086864762 HEQZLFCZOYSQOR-JTQLQIEISA-N 286.339 0.848 0 40 CCAB CN(Cc1cccc(F)c1)Cc1nc(N)nc(N)n1 7360337 KDUWHZFWBVAJMX-UHFFFAOYSA-N 262.292 0.807 0 40 CCAB CC(C)[C@@H](NC(=O)N[C@@H](C(=O)O)C(C)C)C(=O)O 1674929 HAQWTQZRCQINBZ-HTQZYQBOSA-N 260.290 0.504 0 40 CCAB c1cc(N2CCOCC2)nc(N2CCOCC2)n1 1677603 LQSCLTQWHWOCLP-UHFFFAOYSA-N 250.302 0.150 0 40 CCAB C[C@@H](NC(=O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O)[C@@H]1CCCO1 2771489 UJGOJRKBMOWWKF-QUHKTUSISA-N 281.308 0.324 0 40 CCAB O=C(Cc1ccc2c(c1)OCO2)N1CCO[C@H](CCO)C1 20920818 FYLMJHOCWRWEPN-GFCCVEGCSA-N 293.319 0.568 0 40 CCAB COc1ccc(OCC(=O)N(C)C)c(C(N)=O)c1 51970465 JTPUNKQREWDUFQ-UHFFFAOYSA-N 252.270 0.261 0 40 CCAB Cc1nc(CN2CCC[C@@H](CS(N)(=O)=O)C2)oc1C 71907806 WAAQCNDKJPZDEW-LLVKDONJSA-N 287.385 0.792 0 40 CCAB c1ncc2c(n1)CN(Cc1nnnn1C1CC1)CC2 69511821 QGRFETYNULHQQA-UHFFFAOYSA-N 257.301 0.356 0 40 CCAB O=C1NC(=S)N/C1=C/c1ccc2c(c1)OCCO2 105417044 YTXJHJQADGDTLI-VMPITWQZSA-N 262.290 0.803 0 40 CCAB C[C@@H]1CN(C(=O)Cn2cnc3ccsc3c2=O)CCO1 29906357 FYCUXPZNASHHDZ-SECBINFHSA-N 293.348 0.705 0 40 CCAB C[C@H]1CN(C(=O)NCCNc2ncccn2)C[C@@H](C)O1 47059137 OGCBENQMBHKRRS-PHIMTYICSA-N 279.344 0.707 0 40 CCAB Cn1nccc1CNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 47475182 UWYHNBAONPOUTK-LLVKDONJSA-N 290.367 0.827 0 40 CCAB C[S@](=O)c1ccc(C(=O)O[C@H]2CCOC2=O)cc1 56824948 CEJNJJNEAQZHJU-XTZNXHDOSA-N 268.290 0.896 0 40 CCAB COc1cc2c(=O)ccn(Cc3nnn[nH]3)c2cc1OC 62718740 CYEUOWBQWHNYFV-UHFFFAOYSA-N 287.279 0.580 0 40 CCAB C[C@@H](COCC(F)(F)F)NC(=O)NC[C@@H](C)O 65484469 LJTQDLWOKGEQRG-NKWVEPMBSA-N 258.240 0.634 0 40 CCAB CCc1noc([C@H](C)N2CCC(C(N)=O)CC2)n1 44287666 IASRFQKVASDLHG-QMMMGPOBSA-N 252.318 0.890 0 40 CCAB CCOC(=O)c1c(F)ccc(S(N)(=O)=O)c1F 64192067 IOHAYHVMHAVKKA-UHFFFAOYSA-N 265.237 0.789 0 40 CCAB O=C(NCCc1cn2ccccc2n1)N1CCOCC1 44895478 JFIDNCBKJKVZDI-UHFFFAOYSA-N 274.324 0.919 0 40 CCAB CCC(C)(C)NC(=O)[C@H]1CC(=O)N(CCOC)C1 45281376 OCZMPUJZPIUZMF-JTQLQIEISA-N 256.346 0.786 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)NCC(C)C)cc1 12603019 QWHFYLUGYCGXJJ-UHFFFAOYSA-N 270.354 0.981 0 40 CCAB O=C(NCCCc1n[nH]c(=O)[nH]1)C1CCCCC1 80975106 XQQSVKSEZKEBAC-UHFFFAOYSA-N 252.318 0.727 0 40 CCAB NCCO[C@H]1C[C@@H](O)C12CCN(Cc1cccnc1)CC2 91876680 RTYPVWPIQHQYGF-CABCVRRESA-N 291.395 0.772 0 40 CCAB NC(=O)CNC(=O)Cc1cccc(Br)c1 67246881 OBNLLGQPOGHVLT-UHFFFAOYSA-N 271.114 0.593 0 40 CCAB COC(=O)c1nnn(C[C@H](O)c2ccc(C)cc2)c1CO 71328528 IYYLXSBHGKQJDM-LBPRGKRZSA-N 291.307 0.599 0 40 CCAB C[C@H](NC(=O)N1CCOC[C@H]1C)c1nncn1C 89941353 BKKIZLBNZDSAAE-BDAKNGLRSA-N 253.306 0.306 0 40 CCAB O=C(c1cc(C2CC2)n[nH]1)N1CCC[C@@](O)(CO)CC1 72162902 KFEJPZFVUKQBOX-AWEZNQCLSA-N 279.340 0.637 0 40 CCAB Cc1cc(NCC(=O)N(C)C)c(C(N)=O)cc1F 72290813 AEXVVZYACKWMKF-UHFFFAOYSA-N 253.277 0.733 0 40 CCAB N[C@@H](C(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1 97019160 PYLWGGKMEMOVIC-CQSZACIVSA-N 273.336 0.520 0 40 CCAB NC(=O)[C@@H]1COCCN1c1ncnc2sccc12 97049852 UTQVPKQSLHNRIA-QMMMGPOBSA-N 264.310 0.382 0 40 CCAB CC(C)c1nnc2n1C[C@H](Nc1ccc3nnnn3n1)CC2 97199308 SFQKAIAJHIXLRT-SECBINFHSA-N 299.342 0.661 0 40 CCAB CCc1ccc(CNC(=O)C(=O)N[C@H](CC)CO)cc1 408706642 BNJIVVQNMDIIMN-CYBMUJFWSA-N 278.352 0.752 0 40 CCAB COC[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218076433 AKKUXXIJJDOKPQ-AVGNSLFASA-N 285.365 0.550 0 40 CCAB O=C(O)[C@@H](CO)N1C(=O)/C(=C/c2ccco2)SC1=S 35648527 BEJUVSXZSLKBOH-UDGZVJEDSA-N 299.329 0.926 0 40 CCAB O=C(Nc1nc(C(=O)N2CCOCC2)co1)c1ccco1 70846235 WAABVMBVTSBMFW-UHFFFAOYSA-N 291.263 0.992 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1CCN1CCCC1 45949859 KZZRBAAURFQWNA-UHFFFAOYSA-N 259.309 0.786 0 40 CCAB N[C@H]1CCN(c2nc(-c3ccccc3)cc(=O)[nH]2)C1 45946964 ZPMSFMPNZSODFI-NSHDSACASA-N 256.309 0.974 0 40 CCAB Cc1ccc(NC(=O)[C@@H]2CS[C@H](C)C(=O)N2)nc1 227154560 RIIUNVBWRFAQFP-BDAKNGLRSA-N 265.338 0.949 0 40 CCAB O=C1CNc2ncnc(NCCn3cc(Cl)cn3)c2N1 41121446 QCXFZJXLIXRCCP-UHFFFAOYSA-N 293.718 0.803 0 40 CCAB O=C(O)c1cccn(CC(=O)N2CCCC2)c1=O 43593300 GFDVTTXGCWWBJU-UHFFFAOYSA-N 250.254 0.169 0 40 CCAB O=C(C[C@H]1N[C@H]2CCCC[C@H]2NC1=O)NC1CC1 95117670 NJUAPHDAYSTOMW-HBNTYKKESA-N 251.330 0.054 0 40 CCAB CC(C)C(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1 96145582 OFSDHGIKEWWLII-GHMZBOCLSA-N 274.386 0.525 0 40 CCAB CNC(=O)CCN1CCO[C@H]2CC[C@@H](OC)C[C@@H]21 96484551 WBFWSECKUOYFCO-WOPDTQHZSA-N 256.346 0.391 0 40 CCAB Cc1nn(C)c(C)c1CCCNC(=O)c1nccnc1N 95461589 VWRIMTZSWPOFRL-UHFFFAOYSA-N 288.355 0.772 0 40 CCAB O=C(c1cccnc1O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257204933 AWYAPZBSXYJLJA-FZMZJTMJSA-N 278.308 0.543 0 40 CCAB Cc1cc(-c2cn(CCO)nc2[C@@H]2CNCCO2)on1 257254019 KBGISMRAHCBIOI-LBPRGKRZSA-N 278.312 0.500 0 40 CCAB COC[C@H](C)NC(=O)C1CN(C(=O)c2cccs2)C1 62022597 RAPYCTRBSBNQDU-VIFPVBQESA-N 282.365 0.971 0 40 CCAB OCCC1(CNC2CCN([C@H]3CCOC3)CC2)CC1 585091206 JOMIHZGNCGTSOO-AWEZNQCLSA-N 268.401 0.992 0 40 CCAB CN(C)c1cc(C(=O)NCCCS(C)(=O)=O)ccn1 48736202 JTWSYYGQKWOLTH-UHFFFAOYSA-N 285.369 0.312 0 40 CCAB Cc1oncc1C(=O)N1CCCN([C@H]2CCOC2)CC1 1565521964 KKFAUOUXMUIRDN-LBPRGKRZSA-N 279.340 0.920 0 40 CCAB O=C(NC1(C(=O)NCC2CC2)CCCC1)c1cc[nH]n1 75104265 ZDGPOQJMCFTQNU-UHFFFAOYSA-N 276.340 0.979 0 40 CCAB Cc1ccccc1/C=C1/NC(=O)N(CC(=O)O)C1=O 5018728 GJLOEMZDZNKTEZ-UXBLZVDNSA-N 260.249 0.972 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(CNC[C@@H]2C(=O)O)C1 585672957 STXHDAIDPDJKGQ-RNCFNFMXSA-N 270.329 0.918 0 40 CCAB COc1cc2nc(NCCO)nc(N)c2cc1OC 5570091 XJPRVPXGRRKTQK-UHFFFAOYSA-N 264.285 0.633 0 40 CCAB C[C@H](O)CNC(=O)CSc1nc2ccccc2[nH]c1=O 16576426 CQTJSBMJHJOJQC-QMMMGPOBSA-N 293.348 0.512 0 40 CCAB CCOC(=O)C1CCN(C(=S)NC(C)=O)CC1 226346230 MHXMGBRGOSMXDA-UHFFFAOYSA-N 258.343 0.683 0 40 CCAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N(C)C 6313120 BBZFSYZDBORGNE-UKTHLTGXSA-N 290.319 0.795 0 40 CCAB CS(=O)(=O)NCC1(N2CCOCC2)CCSCC1 1776009698 NRGIIZNWIXZVNH-UHFFFAOYSA-N 294.442 0.134 0 40 CCAB O=C(COc1ccccc1)N[C@H]1CCCCNC1=O 40521369 FGSJXLTUQIAWPE-LBPRGKRZSA-N 262.309 0.850 0 40 CCAB COc1cc(C(=O)N2CCC[C@]3(CCC(=O)N3)CC2)on1 1614928583 FTLAETQTKGMDAY-AWEZNQCLSA-N 293.323 0.958 0 40 CCAB CCOC[C@]12COC[C@H]1CN(C(=O)Cc1ccn(C)n1)C2 1565542141 VAJSECKQGHKUCZ-IUODEOHRSA-N 293.367 0.474 0 40 CCAB CCCC(=O)NCCn1nc(-c2ccccn2)n(C)c1=O 38533231 BRDUOCPBGULMEL-UHFFFAOYSA-N 289.339 0.560 0 40 CCAB NC(=O)c1ccc[n+](C[C@H](O)COc2ccccc2)c1 297631 VATJWZNUTPOXPM-ZDUSSCGKSA-O 273.312 0.513 0 40 CCAB O=S(=O)(N1CCOCC1)N(C[C@@H]1CCOC1)C1CC1 40525016 JJQGCBRRMVIHBH-NSHDSACASA-N 290.385 0.064 0 40 CCAB CN1CCN(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1 40526644 LNJUYYWZWNVHLA-UHFFFAOYSA-N 287.327 0.442 0 40 CCAB COc1cc2ncn([C@@H]3C[C@H](O)[C@H](CO)O3)c2cc1OC 1592667 NMELIIRNNKJYFR-BPNCWPANSA-N 294.307 0.694 0 40 CCAB COc1ccc(Nc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1 1694026 HHZXENMBBIQSCX-UHFFFAOYSA-N 277.236 0.514 0 40 CCAB Cc1csc(CNC(=O)[C@H](C)S(C)(=O)=O)n1 45877999 UTISBWWVLYGHGW-ZETCQYMHSA-N 262.356 0.501 0 40 CCAB COCCNC(=O)C(=O)Nc1cccc2[nH]ccc12 32102733 GTSUOVTZDDYUKK-UHFFFAOYSA-N 261.281 0.869 0 40 CCAB C[C@@H](CC(=O)O)NC1=NS(=O)(=O)c2ccccc21 36978469 JNGKJEIZDIGREB-ZETCQYMHSA-N 268.294 0.588 0 40 CCAB in-vitro COCCNC(=O)c1ccc(CN2C(=O)CCC2=O)cc1 32736098 UFHPGFCNIAPCSX-UHFFFAOYSA-N 290.319 0.712 0 40 CCAB CC[C@@H](C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 568548 LMJQHPGMEIINIS-SECBINFHSA-N 296.348 0.746 0 40 CCAB NS(=O)(=O)CCCNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 103499019 XFJBBXXZNHYQGS-GARJFASQSA-N 274.386 0.608 0 40 CCAB C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1ccccc1 54053399 FYKGEICPYFJVPN-VIFPVBQESA-N 257.311 0.921 0 40 CCAB Cn1nc(Br)c2c(NCCN)ncnc21 57218708 GTLPCRGOMMWTKG-UHFFFAOYSA-N 271.122 0.496 0 40 CCAB in-vitro COC(=O)CSc1nnnn1C[C@H]1CCCO1 10026923 ZHHCUEYTRCDULR-SSDOTTSWSA-N 258.303 0.117 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N[C@H]2CO 91303380 TUBBTHBVNCACNB-JTQLQIEISA-N 284.356 0.885 0 40 CCAB in-vitro CON(C)C(=O)CNC(=O)c1ccc(F)cc1F 36397581 HRNOIBIJHAYHTF-UHFFFAOYSA-N 258.224 0.714 0 40 CCAB O=C(NCc1cccnc1)[C@@]12CCO[C@@H]1CCNC2 306124746 BYDRSPMJDRFAEG-TZMCWYRMSA-N 261.325 0.466 0 40 CCAB CN1CC(=O)N(C[C@@H](O)c2cccc(F)c2)C1=O 69414834 AXOPQIHMNQZVPY-SNVBAGLBSA-N 252.245 0.753 0 40 CCAB Cc1cnn([C@@H](C)[C@H](C)NCCN2C(=O)CNC2=O)c1 69817440 DEBBNSMUENCXAB-QWRGUYRKSA-N 279.344 0.282 0 40 CCAB COCc1nn(Cc2cccc(NC(C)=O)c2)c(=O)o1 96469865 ZZEMENMBHMQFSG-UHFFFAOYSA-N 277.280 0.989 0 40 CCAB COCCN1CC[C@@H](NC(=O)c2ccccc2O)C1 71886725 ROUINTOIZGGSKA-LLVKDONJSA-N 264.325 0.843 0 40 CCAB CC(C)c1cc(C(=O)N[C@@H](C(N)=O)C(C)C)n[nH]1 71885820 RUDILOJFKSVGCC-SNVBAGLBSA-N 252.318 0.773 0 40 CCAB Cc1nn(C)cc1NC(=O)C(=O)NCc1ccccc1 84044530 HPKDZCSIQVAQSG-UHFFFAOYSA-N 272.308 0.983 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)C[C@H]3CCCO3)CCO2)n1 76044757 LJTNYSUNNYGLIT-MNOVXSKESA-N 280.328 0.582 0 40 CCAB Cc1n[nH]c([C@@H]2CN(Cc3ccn(C)c(=O)c3)CCO2)n1 76048025 KXBJPBHHJLIUOG-LBPRGKRZSA-N 289.339 0.385 0 40 CCAB CN1CCO[C@@H](CNC[C@H](O)COCc2ccco2)C1 72254055 ULJDXKXUQHIVLH-JSGCOSHPSA-N 284.356 0.077 0 40 CCAB C[C@@H]1CN(c2cc(N3CCC[C@@H]3CO)ncn2)CCO1 72276036 VQMOHCHDMLDJKJ-VXGBXAGGSA-N 278.356 0.663 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2cnc3ccc(C)cn23)CCO1 97081610 BMCINXCIONWUOW-ZDUSSCGKSA-N 288.351 0.590 0 40 CCAB COC(=O)[C@]12CCC[C@@H]1CN(CC(=O)NC1CC1)C2 97082986 OJARMSNEUAHLQN-YGRLFVJLSA-N 266.341 0.540 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@@H]1CCc2nccn2C1)C(C)C 97197686 VZTJPZSKYBPCIX-YPMHNXCESA-N 278.356 0.475 0 40 CCAB Cn1nc(C(=O)Nc2n[nH]c(C3CCC3)n2)ccc1=O 97136403 FRVKKMCQMVFVIH-UHFFFAOYSA-N 274.284 0.418 0 40 CCAB COCCN1CCN(Cc2cnn(C)c2)C[C@H]1C 78771175 HRXZNJLSDRJSBY-GFCCVEGCSA-N 252.362 0.573 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C[C@@H]1N(C)C 78894760 ODURCHBCXMOCMI-ZRJCITRHSA-N 276.384 0.932 0 40 CCAB CCCCS(=O)(=O)N1CCN(C(C)(C)CO)CC1 95461926 QREBNLMDDBQBKE-UHFFFAOYSA-N 278.418 0.505 0 40 CCAB CCCCCNC(=O)N1CCN(C(C)(C)C(N)=O)CC1 79025965 CGZRECNIVNMTHR-UHFFFAOYSA-N 284.404 0.768 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)s1 85571778 YIHDAZFJJBSODI-UHFFFAOYSA-N 260.384 0.993 0 40 CCAB C[C@@H]1CN([C@H](C)CNC(=O)c2cnccn2)C[C@@H](C)O1 32828418 QTAROHJKXNRUMR-IJLUTSLNSA-N 278.356 0.704 0 40 CCAB CC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 4593296 USSDECOBBGWOKB-UHFFFAOYSA-N 254.192 0.896 0 40 CCAB O=C(CNc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1 36724834 OOHBVXXPUGHCCJ-JTQLQIEISA-N 284.337 0.107 0 40 CCAB COC[C@]1(C)NC(=O)N(CCC(F)(F)F)C1=O 77239413 JDMVQCGQPAICRC-QMMMGPOBSA-N 254.208 0.896 0 40 CCAB CCn1nc(C)cc1C(=O)NC[C@H](O)C1CCOCC1 77048519 HIWGRARIOGNALU-ZDUSSCGKSA-N 281.356 0.729 0 40 CCAB O=C(NCCN1CCOCC1)[C@@H]1C[C@@H]2CC[C@@H]1C2 135664366 QAQUNHWXVGVPDJ-JHJVBQTASA-N 252.358 0.871 0 40 CCAB Cc1noc(C)c1CNC[C@H]1Cn2nnc(C)c2CO1 96199147 ASMNOAYREACJNJ-NSHDSACASA-N 277.328 0.880 0 40 CCAB Cn1ccnc1CN1C(=O)c2ccccc2CS1(=O)=O 96467313 LIRKEIZCLHBQFX-UHFFFAOYSA-N 291.332 0.906 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](n2cc(CN)nn2)C1 95096495 IHNVTCNEHCWXIB-JTQLQIEISA-N 267.333 0.919 0 40 CCAB CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 98181292 NGUHVJRGOMBTDW-UHFFFAOYSA-N 282.321 0.852 0 40 CCAB CCS(=O)(=O)[C@@H](CO)C(=O)c1ccccc1C 96518814 TUJPZSOAUBRGNC-NSHDSACASA-N 256.323 0.973 0 40 CCAB CC(C)CNC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N(C)C)C1 96252852 KQXZPKLNFKBGJK-GRYCIOLGSA-N 283.372 0.530 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1 257200783 AEWSFNOEQRFYHU-LLVKDONJSA-N 275.312 0.665 0 40 CCAB Cc1noc(C)c1C(=O)N1CCN(C(C)C)[C@@H](C(N)=O)C1 257314150 UVNWXEKTPKZALC-LLVKDONJSA-N 294.355 0.312 0 40 CCAB Nc1nccnc1C[C@H]1CCCN(C(=O)c2cccnn2)C1 257228516 FUDYAFJIOQBSSH-LLVKDONJSA-N 298.350 0.944 0 40 CCAB CCOC(=O)[C@H](CO)NC(=O)Cc1ccc(Cl)s1 252508242 XHWJDBRXCWRGMG-QMMMGPOBSA-N 291.756 0.984 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(N)CO 252514972 FOMFHAUXNVGRLJ-JHJVBQTASA-N 285.365 0.286 0 40 CCAB CC(C)NC(=O)N1CCN(C[C@H](O)C2CC2)CC1 85466810 QYPROOWJUWLKFL-LBPRGKRZSA-N 255.362 0.493 0 40 CCAB CN(C)C(=O)[C@@]1(F)CCN(c2ncc(F)cn2)C1 585383324 BVRHMGFVMMRCRA-LLVKDONJSA-N 256.256 0.622 0 40 CCAB CN1CCN(c2nccc(Br)n2)CC1 44118238 JACYMTUESOGLHT-UHFFFAOYSA-N 257.135 0.991 0 40 CCAB O=C(CN1C(=O)CCC1=O)N1CCCN(C2CCC2)CC1 827939362 XPFKHYZFWGQODK-UHFFFAOYSA-N 293.367 0.222 0 40 CCAB COC(=O)[C@@H](C)N1CCN(c2ncccn2)CC1 49956537 AAEPMNXCJOGUFO-SNVBAGLBSA-N 250.302 0.160 0 40 CCAB CC(C)(C)NC(=O)N1CCN(C[C@H](O)C2CC2)CC1 85466763 TVSIAAKCXQZFCK-LBPRGKRZSA-N 269.389 0.883 0 40 CCAB C[C@H](OC(=O)CC(=O)NCC(F)(F)F)C(=O)NC1CC1 96004035 PBAUDSNPAJUPLA-LURJTMIESA-N 296.245 0.265 0 40 CCAB CC(=O)c1cn(Cc2nc(C)c(C)o2)c(=O)n(C)c1=O 96472032 ICHZQFFGULWIBZ-UHFFFAOYSA-N 277.280 0.403 0 40 CCAB O=C1OC[C@@H](COCCCCOC[C@@H]2COC(=O)O2)O1 214504965 HZGBRTQAXNTXCC-NXEZZACHSA-N 290.268 0.871 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H]1CCCNC1 2527605 YQCHKZLUQNZNET-DTWKUNHWSA-N 258.318 0.964 0 40 CCAB NC(=O)CN1CC(Cn2cc(Br)cn2)C1 1889064692 JANPYYIPFQGZPC-UHFFFAOYSA-N 273.134 0.063 0 40 CCAB O=C(OC[C@@H]1CO1)[C@H]1CC=CC[C@@H]1C(=O)OC[C@@H]1CO1 5188093 KTPIWUHKYIJBCR-BJDJZHNGSA-N 282.292 0.453 0 40 CCAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)no1 5809601 JOKSNBLJCNUNLB-KDDQHCCQSA-N 264.237 0.576 0 40 CCAB COC(=O)COc1ccccc1/C=C1\NC(=O)NC1=O 16189838 GQDLKCOPJUBLPM-TWGQIWQCSA-N 276.248 0.419 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)OCCNC2=O 306681002 MSWXCEVFHIHQTH-UHFFFAOYSA-N 270.329 0.903 0 40 CCAB CCn1cc(C(=O)N(C)[C@@H]2CCCC[C@@H](O)[C@@H]2O)cn1 1848354778 GQMMZBIZBMGRAK-JHJVBQTASA-N 281.356 0.639 0 40 CCAB Cc1ccc(O[C@H](C)C(=O)N2CCNC(=O)C2)cc1 23418751 RATRGTADNJKIFP-LLVKDONJSA-N 262.309 0.721 0 40 CCAB CN1CCCC[C@]2(CN(C(=O)c3cnoc3)CCO2)C1=O 2037984244 VKDRQFKEXKSHFX-AWEZNQCLSA-N 293.323 0.528 0 40 CCAB C=COCCNC(=O)C(=O)NCc1ccc2c(c1)OCO2 3096073 DBARCHVVWMFCNP-UHFFFAOYSA-N 292.291 0.308 0 40 CCAB O=C(NCc1ccco1)c1cnc2n(c1=O)CCS2 4089008 FIVHIUQUCMJODX-UHFFFAOYSA-N 277.305 0.872 0 40 CCAB Cc1ccc(OCCOCn2ccc(=O)[nH]c2=O)cc1 6233929 FQIALJIEDDBLRH-UHFFFAOYSA-N 276.292 0.898 0 40 CCAB O=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)N1CCOCC1 104184105 DWLRZISKCWYDBW-DAWVFNFOSA-N 251.282 0.043 0 40 CCAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)O)c1 2656179 UYUYYHVCJNFKSN-UHFFFAOYSA-N 273.310 0.618 0 40 CCAB COCCNC(=O)CCS(=O)(=O)c1ccccc1 2731598 IPGXYBGEDWQVSH-UHFFFAOYSA-N 271.338 0.613 0 40 CCAB CC(=O)N1[C@H](c2cnn(C)c2C)SC[C@H]1C(=O)O 22637513 GHHXFCHDOZQYBX-UWVGGRQHSA-N 269.326 0.776 0 40 CCAB Cc1cc(C(=O)N2CCN(Cc3cc(C)no3)CC2)[nH]n1 54146320 KQQIVUNHDJMWMG-UHFFFAOYSA-N 289.339 0.973 0 40 CCAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c1 100186036 MUHIAPVVBHYELA-FIQHERPVSA-N 285.255 0.828 0 40 CCAB CC(=O)c1c(C)nn(CCC(=O)N2CCOCC2)c1C 12394955 IRURGWUNEVJUCL-UHFFFAOYSA-N 279.340 0.951 0 40 CCAB Nn1c(S)nnc(Cc2ccc(Cl)cc2)c1=O 103526999 TVUAJPJNFDFORH-UHFFFAOYSA-N 268.729 0.885 0 40 CCAB Cn1cc([C@H]2CCCN2CCCNS(C)(=O)=O)cn1 69698069 OHZNJLCRANEMJA-GFCCVEGCSA-N 286.401 0.496 0 40 CCAB CC(C)(C)N1C[C@@H](NS(=O)(=O)c2cccnc2)CC1=O 80786464 WDPDXCSZXBCWSA-JTQLQIEISA-N 297.380 0.759 0 40 CCAB CC(C)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 7667645 QWIZXQQMUMQNAH-UHFFFAOYSA-N 255.299 0.543 0 40 CCAB COC(=O)[C@H]1C[C@H](O)CN1C(=O)NC1CCCCC1 1388395 LCWJHVLUOWBWNJ-WDEREUQCSA-N 270.329 0.637 0 40 CCAB CCOC(CNC(=O)NC(=O)c1ccncc1)OCC 3181098 VPFAOIMCTHQLQR-UHFFFAOYSA-N 281.312 0.920 0 40 CCAB O=C(CCn1cncn1)N1CCN(c2nccs2)CC1 23456467 ADXJRZKBYXDCTR-UHFFFAOYSA-N 292.368 0.474 0 40 CCAB Nc1nc(N2CCOCC2)nc2ncc3c(c12)CCCC3=O 20673722 JFAOQOJRIDDDCA-UHFFFAOYSA-N 299.334 0.963 0 40 CCAB C[C@H]1CN(Cn2nc3ccccn3c2=O)[C@@H](C)CO1 26667417 NQZNBQFOUWBRHZ-QWRGUYRKSA-N 262.313 0.563 0 40 CCAB O=C(Cn1cnc2ncccc2c1=O)NC1CCCC1 58283450 SRKYKUQHTDMNKG-UHFFFAOYSA-N 272.308 0.850 0 40 CCAB Cc1noc(CCCC(=O)N[C@H]2CCCCNC2=O)n1 44939709 JNTOLQBGPOMENJ-JTQLQIEISA-N 280.328 0.486 0 40 CCAB COc1ccc(C)cc1/C=C/C(=O)N1CCNC(=O)C1 12792907 AKEZMVQLHMZXGS-GQCTYLIASA-N 274.320 0.975 0 40 CCAB CN(Cc1ccco1)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 5183024 PKOHAWZXOHYCFN-JTQLQIEISA-N 293.366 0.228 0 40 CCAB O=C(O)COc1ccc(/C=C2/NC(=S)NC2=O)cc1 4676513 BQOKIKAEUHGYRD-WEVVVXLNSA-N 278.289 0.495 0 40 CCAB COc1cc([C@H]2CNC(=O)[C@@H]2C(=O)O)cc2c1OCO2 66091625 KUIHYLLMOPUJSJ-GMSGAONNSA-N 279.248 0.338 0 40 CCAB Cn1cnc2c1CCN(Cc1nnnn1C1CC1)C2 69452927 WCEBLSHMQBQIRM-UHFFFAOYSA-N 259.317 0.300 0 40 CCAB O=S1(=O)CC[C@H](N2CCN(c3ccccc3)CC2)C1 15084358 CFZMSCSORUFMQZ-AWEZNQCLSA-N 280.393 0.996 0 40 CCAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)O[C@@H](C)C(N)=O 18952901 DMJLEBDBKWKPSK-YUMQZZPRSA-N 298.726 0.875 0 40 CCAB CN1C[C@H](NC(=O)CC(C)(C)CC(=O)O)CCC1=O 84063758 ONPVXEQHNIRAQN-SECBINFHSA-N 270.329 0.614 0 40 CCAB COC(=O)[C@@]12CCC[C@@H]1CN(CC(=O)NC1CC1)C2 97082985 OJARMSNEUAHLQN-QMTHXVAHSA-N 266.341 0.540 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(Cc2cccnc2C)C1 97051613 KGUMDLJQGVYXQO-CYBMUJFWSA-N 283.397 0.904 0 40 CCAB COc1cccc(CNC[C@@H]2CN(C)CCO2)n1 78571494 MCFMBFZKOUTPQS-GFCCVEGCSA-N 251.330 0.510 0 40 CCAB O=C(c1cc(Cl)c[nH]1)N1CCS(=O)(=O)CC1 84335015 JNQQVJFFEUMCGP-UHFFFAOYSA-N 262.718 0.539 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CC(c2nc3ccccc3[nH]2)C1 79094777 BWXJKBYJBKSJSY-QMMMGPOBSA-N 287.323 0.546 0 40 CCAB CN1CCN(C(=O)[C@@H]2COCCO2)c2ccccc21 89382867 MQEAIXLQWYXUMA-ZDUSSCGKSA-N 262.309 0.885 0 40 CCAB CCCNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21 9958340 UKXNCMRSTBGVSU-UHFFFAOYSA-N 295.364 0.594 0 40 CCAB CCn1cc(C(=O)NCCO)c(=O)c2cc(OC)ccc21 22235665 NAQMVZYYGBRFPR-UHFFFAOYSA-N 290.319 0.752 0 40 CCAB N[C@@H](c1ccccc1)c1noc(CN2CCOCC2)n1 70453755 NETDPSUVYNXLGR-ZDUSSCGKSA-N 274.324 0.950 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218539845 JCGXZSDWZYIQHX-DYEKYZERSA-N 297.376 0.789 0 40 CCAB Cc1c(I)cnn1CCN 72339226 YTWUFDWYVRDMSM-UHFFFAOYSA-N 251.071 0.755 0 40 CCAB CC(=O)N1CCCN(c2cncc([C@@H]3CCCN3)n2)CC1 72365212 HTYVUZDUVMFLMF-ZDUSSCGKSA-N 289.383 0.960 0 40 CCAB CCOC(=O)[C@@H](CN)[C@](C)(CC)N1CCOCC1 72210444 RDXLJGOSDRQMHO-YPMHNXCESA-N 258.362 0.625 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1c1cnc(CCC(=O)O)cn1 72344314 DZUWZEQGPCPRLM-NSHDSACASA-N 299.352 0.590 0 40 CCAB COC(=O)CNC(=O)CCCNC(=O)c1ccc(C)cc1 41157371 MMZZWKUHURUVJA-UHFFFAOYSA-N 292.335 0.794 0 40 CCAB O=C(c1ccc2nsnc2c1)N1CC(n2ccnn2)C1 225690838 RWJVVFBEQCGMFW-UHFFFAOYSA-N 286.320 0.980 0 40 CCAB O=C(NCCc1ccccc1)C(=O)NCC[C@H](O)C1CC1 77108276 OMSXAGSPZUSQJY-AWEZNQCLSA-N 290.363 0.623 0 40 CCAB CN(C)C[C@H]1CN(C(=O)N(C)C)Cc2nccn2C1 96059193 YSPOWNFCUAQSJB-LLVKDONJSA-N 265.361 0.558 0 40 CCAB Cc1nnn2c1CO[C@@H](CNCc1ccccn1)C2 96199153 DCMWCJRIUBMOIW-LBPRGKRZSA-N 259.313 0.670 0 40 CCAB CS(=O)(=O)[C@@H](CO)C(=O)c1cccc(Cl)c1 96518744 NWIKBGSCZZAITN-VIFPVBQESA-N 262.714 0.928 0 40 CCAB CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H]2CC=CCC2)C1 96408556 FZFGLRJNIQOHNV-WDEREUQCSA-N 272.370 0.493 0 40 CCAB Cn1cc(CN2CCC[C@@]3(CCN3S(C)(=O)=O)C2)cn1 96239473 XSPBOYJIIRCKSS-CYBMUJFWSA-N 298.412 0.420 0 40 CCAB COc1nn(C)c2c1CCCN(C(=O)c1cc[nH]n1)C2 96254437 IILBDALYPGGCOM-UHFFFAOYSA-N 275.312 0.740 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2N1C 96182531 UOQSSXVYYBQVGZ-MXWKQRLJSA-N 293.392 0.639 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2cnc(C3CC3)nc2)CCO1 257250364 JMFZBAYTIHFBHV-CQSZACIVSA-N 290.323 0.070 0 40 CCAB CC(=O)NC(=O)[C@]1(CCCc2ccncc2)CCN1 257296852 REQKBHPXGGMJHO-AWEZNQCLSA-N 261.325 0.799 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)CCc2cnn(C)c2C)[C@H]1O 257278734 ODLFYZMRWDFHPO-UMVBOHGHSA-N 295.383 0.706 0 40 CCAB CN1CCN(CCOc2ccc(F)cc2)C[C@H](C(N)=O)C1 257302406 SCVHQNIDDVJTNF-GFCCVEGCSA-N 295.358 0.553 0 40 CCAB CNC(=O)[C@H]1CN(CCC(F)(F)F)CCN(C(C)=O)C1 257276211 NSUZJJZFCZGRLX-JTQLQIEISA-N 295.305 0.465 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NCc1cc(C)n(C)n1 257173531 PWZTZLKVEQLCCO-UHFFFAOYSA-N 275.356 0.938 0 40 CCAB COc1cc(CNS(=O)(=O)N2CCCCCC2)on1 585094169 LBGJLJQBDPVGMJ-UHFFFAOYSA-N 289.357 0.894 0 40 CCAB CC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C 96098597 UYBAOSGIJGKLIY-UHFFFAOYSA-N 263.345 0.804 0 40 CCAB CN(CCNS(C)(=O)=O)C(=O)c1ccsc1 79096041 QOSUVDIIMKICCB-UHFFFAOYSA-N 262.356 0.369 0 40 CCAB NC(=O)CN1CCCC[C@@H]2[C@H]1CCCN2C1COC1 1615162497 YFEWNZRBYSCOJG-CHWSQXEVSA-N 267.373 0.189 0 40 CCAB CCNC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 3563789 MKYMSMLKIIOKQQ-RNCFNFMXSA-N 267.329 0.623 0 40 CCAB C[C@@H]1CN(CC(=O)NC(=O)NC2CCCC2)CCO1 24031728 IGNZWSNRBACOCA-SNVBAGLBSA-N 269.345 0.476 0 40 CCAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCNC(=O)C1 28630366 CGQACOPPAUQVDJ-ZANVPECISA-N 276.292 0.173 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2ccccc2CN1 34679207 FSPXOBSQJVYQGR-KBPBESRZSA-N 260.337 0.996 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)N2CCC[C@H](C(=O)O)C2)C1 37436283 OYSXYGNSAZSMIX-NEPJUHHUSA-N 282.340 0.568 0 40 CCAB CC(C)N1CCC2(CN(C(=O)[C@H]3CCOC3)C2)C1 1072541623 AOTGKJZRHMQGBV-LBPRGKRZSA-N 252.358 0.966 0 40 CCAB Cc1c(S(=O)(=O)Nc2ccccc2C(N)=O)cnn1C 4594291 QLURTABHYMFWSX-UHFFFAOYSA-N 294.336 0.628 0 40 CCAB CN(C(=O)Cn1cnc2c(nnn2C)c1=O)c1ccccc1 12443950 CGDUWGSUDMJOJY-UHFFFAOYSA-N 298.306 0.188 0 40 CCAB O=C1O[C@H]2C[C@H]1N(C(=O)Cn1c(=O)oc3ccccc31)C2 101453233 AOEFEZZDHRNUBM-WCBMZHEXSA-N 288.259 0.121 0 40 CCAB C[C@@H](C(=O)NN1CCOCC1)n1nc(C2CC2)ccc1=O 575619130 HCULISYQGLGRKP-JTQLQIEISA-N 292.339 0.045 0 40 CCAB CS(=O)(=O)Nc1ccccc1NC(=O)[C@@H]1C[C@@H]1C(=O)O 37796074 SOVBJVSWNNZETK-SFYZADRCSA-N 298.320 0.717 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1cccs1 30551753 KEOYPJNINUPQNH-SNVBAGLBSA-N 288.394 0.788 0 40 CCAB Cc1cccc(S(=O)(=O)N2CC[C@@H](CN)C2)c1 50246494 VBIYRNNHCXRBRR-NSHDSACASA-N 254.355 0.964 0 40 CCAB O=C(NCc1nnc2n1CCCCC2)c1ccc(=O)[nH]n1 40489048 YYVAWDNKDDWCGT-UHFFFAOYSA-N 288.311 0.018 0 40 CCAB C[C@H](O)CN1CCC(CNCCCN2CCCC2=O)CC1 69597226 RHXFZTLNFIASKC-AWEZNQCLSA-N 297.443 0.681 0 40 CCAB CS[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1 40523324 ZSAKCCQGXZMERR-JTQLQIEISA-N 266.370 0.877 0 40 CCAB CC(C)(C)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29198181 RBNBTONGJRNXNF-SECBINFHSA-N 262.375 0.573 0 40 CCAB COC(=O)N1CCc2c(sc(N)c2C(N)=O)C1 100968930 HUBCPUJCINDZOH-UHFFFAOYSA-N 255.299 0.554 0 40 CCAB CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1C 2297645 OCWRIZLQAKGMPN-RTOGKPCTSA-N 286.324 0.705 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(Cc3ccco3)[C@H]2C1 2405062 MRPJLHKSWOSHIB-IUCAKERBSA-N 272.351 0.135 0 40 CCAB CSc1ccccc1C(=O)OCC(=O)NC(N)=O 3530398 WNVYVKPDYBVDTC-UHFFFAOYSA-N 268.294 0.760 0 40 CCAB O=c1[nH]c(=O)n([C@@H]2CCCCO2)cc1Br 4974487 YKSYKEJFDYVOEW-ZETCQYMHSA-N 275.102 0.998 0 40 CCAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)C[C@H]1OC(C)=O 4984254 QAGMBTAACMQRSS-GMTAPVOTSA-N 260.242 0.159 0 40 CCAB CC(C)[C@H](C)NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102402446 CTSWURCRDDZUEP-GRLWGSQLSA-N 290.363 0.954 0 40 CCAB CCCCN(C)S(=O)(=O)NCCCn1cccn1 46800577 SAMUUYNZQYTVQA-UHFFFAOYSA-N 274.390 0.840 0 40 CCAB O=C(NC[C@@H](O)COc1ccccc1)c1cccc[n+]1[O-] 52800459 CBORSIGFBCIEQE-GFCCVEGCSA-N 288.303 0.490 0 40 CCAB CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 22113864 IQKOVLZJPVVLOZ-VIFPVBQESA-N 258.318 0.758 0 40 CCAB O=C1NC[C@H](C(=O)N2CCN(CC3CCCCC3)CC2)N1 89818343 LFJJLGMHQKWFPW-CYBMUJFWSA-N 294.399 0.392 0 40 CCAB CCN1CC[C@@]2(CCCN(S(C)(=O)=O)CC2)C1=O 108526989 UNHWHTINZXXPRV-GFCCVEGCSA-N 274.386 0.671 0 40 CCAB O=C1CC[C@@H](NC(=O)c2ccc(Cl)cc2)C(=O)N1 3246638 WZJABSNOIBPFBM-SECBINFHSA-N 266.684 0.875 0 40 CCAB CNC(=O)c1nnsc1N1C[C@@H](C)O[C@H](C)C1 1416938 IIRWIENCVIPABK-RNFRBKRXSA-N 256.331 0.511 0 40 CCAB S=C(N[C@@H]1C[C@H]2CC[C@H]1C2)NN1CCOCC1 110514929 ZHVWYNJIZQMMKJ-GARJFASQSA-N 255.387 0.886 0 40 CCAB O=C(N[C@H]1CCN(C2CC2)C1)c1ccnc(-n2cncn2)c1 57554679 XLJSITDXNNZDHG-LBPRGKRZSA-N 298.350 0.629 0 40 CCAB O=C(CNC(=O)[C@@H]1CCCN1)NCc1ccccc1 37863799 CBCPMYBUAZZWMO-LBPRGKRZSA-N 261.325 0.171 0 40 CCAB Cc1cc2n(n1)C[C@H](CNC[C@@H]1CCCN1C)CN2 58299805 YAWPFICLGQDROU-OLZOCXBDSA-N 263.389 0.917 0 40 CCAB COCCCNC(=O)CN(C)C(=O)c1ccccc1O 58341758 UXMFYZHHQNFDSO-UHFFFAOYSA-N 280.324 0.617 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCO[C@H](C)C2)cc1 10682038 OXCCMVNGEQPAQY-SNVBAGLBSA-N 298.364 0.456 0 40 CCAB CCNC(=O)c1cc(S(=O)(=O)NC)ccc1C 48253057 SLYVGCLVYZMTON-UHFFFAOYSA-N 256.327 0.653 0 40 CCAB CNC(=O)NC(=O)CCn1nnc(-c2ccccc2C)n1 48304180 DXHFPHBUWJGYML-UHFFFAOYSA-N 288.311 0.494 0 40 CCAB NC(=O)[C@H]1COCCN1C(=O)c1ccn(C2CCCC2)n1 91780342 QPKXECPADNARKE-GFCCVEGCSA-N 292.339 0.325 0 40 CCAB c1ccc(-n2nnnc2N2CCN(C3CC3)CC2)cc1 49390427 BINVTFKQCWJVQV-UHFFFAOYSA-N 270.340 0.947 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)[C@@H]1CC(=O)N(C)C1 69350254 MHAXEKDGNNRZJA-VHSXEESVSA-N 250.298 0.805 0 40 CCAB C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)O 69698991 PWKLRNPMINZGLX-LURJTMIESA-N 276.248 0.115 0 40 CCAB COC(=O)CSc1nc(N)c(C(=O)OC)s1 4342628 WBYVWVRGNYXTMY-UHFFFAOYSA-N 262.312 0.777 0 40 CCAB CN(CCCNC(=O)c1cccnc1)S(C)(=O)=O 65434722 UCXCELDYYFGJKZ-UHFFFAOYSA-N 271.342 0.093 0 40 CCAB CC(=O)N1CCCN(C(=O)NCc2ccccn2)CC1 65564336 HESXRNWUNTZQBP-UHFFFAOYSA-N 276.340 0.845 0 40 CCAB CC(=O)N1CCN(Cc2oc(C)cc(=O)c2O)CC1 71283091 OJJAGOIYNSYQCS-UHFFFAOYSA-N 266.297 0.318 0 40 CCAB COc1ccc(C(=O)NCCNC(C)=O)c(OC)c1 6905349 SEWHGYGCGNDNFH-UHFFFAOYSA-N 266.297 0.570 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)CN2CSCC2=O)no1 78881154 SXPQZBSGLXETJW-SECBINFHSA-N 296.352 0.574 0 40 CCAB Cn1cc([C@H]2CCCN2CCN2C(=O)CNC2=O)cn1 71797214 UELKXBSAMFCVAS-LLVKDONJSA-N 277.328 0.109 0 40 CCAB CN(C(=O)NC1CC1)[C@@H]1CCC[C@H]1S(C)(=O)=O 79059776 KYGCNOVYSWLZGC-NXEZZACHSA-N 260.359 0.756 0 40 CCAB Cc1nc(N2CC[C@H](S(N)(=O)=O)C2)c2cc[nH]c2n1 79047739 QJXPWZOBHZYFDJ-QMMMGPOBSA-N 281.341 0.134 0 40 CCAB CC[C@H](CCO)CNc1nn2c(=O)ccnc2s1 79075302 BGVJAFWYCYPIRT-MRVPVSSYSA-N 268.342 0.972 0 40 CCAB Cn1cccc(NC(=O)NC[C@H]2CCCO2)c1=O 97002658 WAWULMCGVBTKIM-SECBINFHSA-N 251.286 0.686 0 40 CCAB OCCn1ncc2c(NCc3cc[nH]n3)ncnc21 97200003 ALIOMFUAHWTOHT-UHFFFAOYSA-N 259.273 0.154 0 40 CCAB COCCN(Cc1cccs1)C(=O)[C@H]1CNC(=O)N1 89414035 JKBFASJCKBXGOK-SNVBAGLBSA-N 283.353 0.405 0 40 CCAB Cc1cnn(CC(=O)NCc2c(C)cc(C)[nH]c2=O)c1 75122156 GGGIKTKYMSZIES-UHFFFAOYSA-N 274.324 0.813 0 40 CCAB Cc1nc([C@H]2CCCN(C(=O)CN(C)C)C2)no1 72357384 TZWPADPHDKAFNH-JTQLQIEISA-N 252.318 0.646 0 40 CCAB COC(=O)[C@H]1C[C@@H](OC)CN1C(=O)c1snnc1C 217601246 SSINHYFIALYGKB-HTQZYQBOSA-N 285.325 0.249 0 40 CCAB O=C(Nc1ccccc1C(=O)O)N[C@H]1CCS(=O)(=O)C1 40532926 CFQHITSWHRZXEX-QMMMGPOBSA-N 298.320 0.693 0 40 CCAB O=C1c2ccccc2C(=O)N1CCCN1CCNCC1 41157819 DRHBTIYXNWOQDF-UHFFFAOYSA-N 273.336 0.578 0 40 CCAB CCn1cc(N2C[C@H](C(=O)N3CCOCC3)CC2=O)cn1 96101457 XQDSOWOODJLQSB-LLVKDONJSA-N 292.339 0.115 0 40 CCAB O=C(c1ccncn1)N1CCOC[C@@H]1c1ccn[nH]1 257316207 VEOZTPNIMYUJAY-LLVKDONJSA-N 259.269 0.413 0 40 CCAB CN(C)[C@H]1[C@H](N)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 257225112 FEVTVZNSJZPPOD-NDBYEHHHSA-N 254.305 0.595 0 40 CCAB C[C@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2 262131087 GLWGUFJPBPIRNK-PUYPPJJSSA-N 290.367 0.213 0 40 CCAB CCOCC(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 575406585 YSKRBAWGVIVOAJ-JHJVBQTASA-N 296.367 0.119 0 40 CCAB CC(C)NC[C@]1(O)CN(C(=O)c2ccccc2)CC[C@H]1O 585289387 FQUOCQNGEWPFPE-ZBFHGGJFSA-N 292.379 0.623 0 40 CCAB NC(=O)CCN[C@H]1CCC[C@@H](Oc2ccc(F)cc2)[C@@H]1O 585286367 WWKNVVXHZUPKAE-GZBFAFLISA-N 296.342 0.952 0 40 CCAB CNC(=O)C1(C(=O)N2CCC[C@H]2Cn2cccn2)CCC1 69921736 QFWGCQAYXHNEQX-LBPRGKRZSA-N 290.367 0.790 0 40 CCAB O=C1CC[C@@H](C(=O)Nc2nc3c(s2)COCC3)N1 77155532 BGZOKWORATXZCG-ZETCQYMHSA-N 267.310 0.433 0 40 CCAB CCCC[C@H](CN)NS(=O)(=O)c1cccnc1 95413791 YHQXMRWVQVYZPT-SNVBAGLBSA-N 257.359 0.877 0 40 CCAB O=C(CN1C(=O)CCC1=O)NCCc1ccc(F)cc1 5870489 MBVNTVCEBWAGKM-UHFFFAOYSA-N 278.283 0.633 0 40 CCAB O=C1C[C@@H](C(=O)Nc2ccncc2)n2ncnc2N1 16989713 FCAAEZCZVCZRIH-QMMMGPOBSA-N 258.241 0.195 0 40 CCAB CN(C[C@H]1Cc2ccccc2CO1)C(=O)[C@H]1CCC(=O)N1 225787524 BPTPPXBFBGPVSB-ZIAGYGMSSA-N 288.347 0.865 0 40 CCAB O=C(c1ccoc1)N1CCC(N2C(=O)CNC2=O)CC1 245039163 OIOWJQXRVOLHPN-UHFFFAOYSA-N 277.280 0.436 0 40 CCAB CCOCC(=O)NCCn1nc(C2CC2)ccc1=O 575605819 AFIJDZAROOEDQU-UHFFFAOYSA-N 265.313 0.273 0 40 CCAB C[C@@H]1CN(C(=O)Cn2nnc(-c3cccs3)n2)CCO1 10930271 TZUNLWXTPXVYPR-SECBINFHSA-N 293.352 0.649 0 40 CCAB CC1CCN(C(=O)[C@H](C)N2CCC(C(N)=O)CC2)CC1 23218055 WPRXYNAWKBARRD-LBPRGKRZSA-N 281.400 0.831 0 40 CCAB C[C@@H]1CN(C(=O)CN2CCSC2=O)C[C@@H](C)O1 40468984 UBOFPSFQHSJCRQ-RKDXNWHRSA-N 258.343 0.791 0 40 CCAB CO[C@@H]1CCN(C(=O)c2nc3c(o2)CCNC3)C1 2056226537 UEMBOYBGEJHKMO-MRVPVSSYSA-N 251.286 0.181 0 40 CCAB O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 1085884 ZSRXAQYHCCCOLS-ONGXEEELSA-N 251.307 0.837 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCc3onc(CO)c3C2)no1 2055729858 UVDBMZCOGUURMW-MRVPVSSYSA-N 277.280 0.751 0 40 CCAB O=C(c1ccoc1)N1CC(CN2C(=O)CCC2=O)C1 618255249 AGDFQZAPERBFJR-UHFFFAOYSA-N 262.265 0.501 0 40 CCAB COC(=O)/C=c1\sc2n(c1=O)C(C)=CC(C)(C)N=2 537269 BDFHWQRVVBAQKN-YVMONPNESA-N 266.322 0.136 0 40 CCAB CC(=O)NCCNC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 36685033 HPIMDKYSLLAQRG-RNCFNFMXSA-N 278.308 0.467 0 40 CCAB C[C@H](CNC(=O)CCn1cccn1)N1CCOCC1 40512882 HZIACTSVNNWIOU-GFCCVEGCSA-N 266.345 0.110 0 40 CCAB C[C@@]1(CC(O)(C(F)(F)F)C(F)(F)F)NC(=O)NC1=O 1673736 BSWTZYDRLNICEC-YFKPBYRVSA-N 294.151 0.830 0 40 CCAB CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O 4354471 QOEKXHGEAZMFRR-ZDUSSCGKSA-N 292.335 0.413 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)O)cc1 306175 LWDFZAVDBWZJDQ-VIFPVBQESA-N 288.350 0.417 0 40 CCAB O=C(OCN1C(=O)c2ccccc2C1=O)C1=COCCO1 4871271 QXXQRYCWHYKDNJ-UHFFFAOYSA-N 289.243 0.672 0 40 CCAB COc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1 6405849 KGFLHHMOGKWBHB-UHFFFAOYSA-N 284.337 0.158 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1C 8225347 JNEYTDCOLZZSDT-UHFFFAOYSA-N 270.354 0.670 0 40 CCAB CC(=O)N1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1 21971501 IBMBXLGLSDWRLK-UHFFFAOYSA-N 263.297 0.116 0 40 CCAB CCc1noc([C@H](C)NC[C@@H]2CN(C)CCO2)n1 69570333 ADMVTNFUGVNKGP-VHSXEESVSA-N 254.334 0.613 0 40 CCAB C[C@@H]1CCCN(CCNC(=O)[C@@H]2CCS(=O)(=O)C2)C1 46878698 WDQGOBMIMTXZSW-VXGBXAGGSA-N 288.413 0.269 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)Nc2ccc(C(N)=O)cc2)n1 12397516 XYNDAOQEASQXGN-UHFFFAOYSA-N 288.263 0.470 0 40 CCAB Cc1cc(CNC(=O)c2nn(C)cc2C(=O)O)n(C)n1 12397476 MIOLMRQKRYCQNP-UHFFFAOYSA-N 277.284 0.090 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 22176356 VJRWGBYOEDUCSR-ONGXEEELSA-N 267.256 0.415 0 40 CCAB CC1(C)OC[C@H]([C@@H](O)[C@@H](O)[C@H]2COC(C)(C)O2)O1 1318091 ODYBCPSCYHAGHA-KYXWUPHJSA-N 262.302 0.011 0 40 CCAB Cn1nccc1CNC(=O)c1cc2c([nH]c1=O)CCC2 89741129 KEYMXCSBACZLHE-UHFFFAOYSA-N 272.308 0.527 0 40 CCAB COCCN1CC[C@]2(CCCN(C(=O)COC)CC2)C1=O 108529275 QSQOAVCVTMVPDG-OAHLLOKOSA-N 298.383 0.510 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)NC[C@@H]2CCCOC2)C1 55923057 ONOGDIBBFKHWCT-QWHCGFSZSA-N 268.357 0.788 0 40 CCAB CNC(=O)NC(=S)NC(=O)c1ccc(OC)cc1 3064277 ZAWFZRFBTBWVPW-UHFFFAOYSA-N 267.310 0.639 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2c(F)cccc2F)CCO1 43700481 FFUFZYWDJMYCEZ-SECBINFHSA-N 271.219 0.890 0 40 CCAB CCCCOC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 26269078 XUNQUMMXHONFIQ-UHFFFAOYSA-N 284.337 0.827 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)no1 44870959 VSWZHESMTHHKEA-ZDUSSCGKSA-N 279.340 0.806 0 40 CCAB O=C(c1ccc[nH]c1=O)N1CCN(c2ncccn2)CC1 12551990 GHLRVWOFEIDJEG-UHFFFAOYSA-N 285.307 0.127 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)N[C@H](C)Cn1cccn1 44955090 JWGYOMDLSFKROP-CHWSQXEVSA-N 295.387 0.292 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)C1=NN(C)C(=O)CC1 44913080 CIZAEPMAOJMDBH-SECBINFHSA-N 263.297 0.935 0 40 CCAB C[C@@H](C(=O)N1c2ccccc2C[C@H]1C)N1C(=O)CNC1=O 3325386 PWRVGUZPFASFGV-ZJUUUORDSA-N 287.319 0.905 0 40 CCAB CCOCCN1CCN([C@@H](C)C(=O)NC(C)(C)C)CC1 69696374 BJINDAUPWSWVAR-ZDUSSCGKSA-N 285.432 0.944 0 40 CCAB CN(CC(=O)NCc1cccc(O)c1)c1cnccn1 49248876 XLPKTCOSZCJXFN-UHFFFAOYSA-N 272.308 0.935 0 40 CCAB C[C@@H](C(=O)N1CCCC[C@@H]1Cn1cccn1)S(C)(=O)=O 69740202 GCXMHNHRJXXYLC-NWDGAFQWSA-N 299.396 0.697 0 40 CCAB O=C(CN1CCN(C(=S)NC2CC2)CC1)N1CCCC1 13723860 FRVYDBVSLZCHKZ-UHFFFAOYSA-N 296.440 0.263 0 40 CCAB O=C1CN(CC(=O)N2CCSc3ccccc32)CCN1 19534661 UACHCWPPFQJTEK-UHFFFAOYSA-N 291.376 0.557 0 40 CCAB CC(C)N(CCN1C(=O)c2ccccc2C1=O)CC(N)=O 65537760 QROMVCSRPDZNKV-UHFFFAOYSA-N 289.335 0.478 0 40 CCAB Nn1c(S)nnc1[C@H]1COc2ccccc2O1 5731608 SCESYRFXYMDSGI-MRVPVSSYSA-N 250.283 0.793 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)Cc1ccc(OC)cc1OC 7648889 VOCATVDVQFLKGZ-SNVBAGLBSA-N 294.351 0.887 0 40 CCAB COC[C@H](C)NCC(=O)NCc1ccc(OC)c(OC)c1 7777015 LPURZJWYAJAVFN-NSHDSACASA-N 296.367 0.945 0 40 CCAB COC(=O)[C@H](C)N(C(=O)c1cnc(C)cn1)C1CC1 78710044 XLMROXIJRADHOK-VIFPVBQESA-N 263.297 0.951 0 40 CCAB NC(=O)CN1CCN(c2cnc3ccccc3n2)CC1 96714518 AIZYWDNTMWBPPV-UHFFFAOYSA-N 271.324 0.237 0 40 CCAB C[C@@H]1CN2CCC[C@@H]2CN1C(=O)[C@@H]1CC[C@H](N)C1 94460188 WDMNDMRHRHHEJI-FVCCEPFGSA-N 251.374 0.809 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@H](n3cncn3)C2)ccc1=O 72234894 GQNGLIHVHRFWCX-GFCCVEGCSA-N 287.323 0.454 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@H]1CCCn2ncnc21 97013273 VLXGEPDPKXWSMB-VIFPVBQESA-N 297.340 0.696 0 40 CCAB CCc1nn(C)cc1C(=O)O[C@@H](C)CN1CCOCC1 97107104 LEUNXLXPEKKCFE-NSHDSACASA-N 281.356 0.860 0 40 CCAB Cc1cccc2ncnc(N3CC[C@H](S(N)(=O)=O)C3)c12 79014900 KYQPHHVDVNOAPN-JTQLQIEISA-N 292.364 0.805 0 40 CCAB COC(=O)c1ccccc1NC(=O)C(=O)NCC(C)(C)O 95461392 ACPNEMSMCRTYNA-UHFFFAOYSA-N 294.307 0.299 0 40 CCAB Cn1ncn(CC(=O)Nc2cccc(Cl)c2)c1=O 95454292 USFVBTCNHXPXJD-UHFFFAOYSA-N 266.688 0.874 0 40 CCAB OCCN1CCN(c2ncncc2Br)CC1 85466113 FBALRBJKTROZKP-UHFFFAOYSA-N 287.161 0.353 0 40 CCAB CCc1c(C(=O)N2CC[S@@](=O)C(C)(C)C2)nnn1CC 95964809 RFAZWDOQACGMAZ-FQEVSTJZSA-N 298.412 0.844 0 40 CCAB CCCn1c(S(=O)(=O)Cc2ccccc2)n[nH]c1=O 60330526 XEOFYXNENRDOEY-UHFFFAOYSA-N 281.337 0.955 0 40 CCAB COC(=O)CN1CCO[C@@H](COc2ccccc2)C1 217482860 UVASPZPSMJAFQX-CYBMUJFWSA-N 265.309 0.939 0 40 CCAB Cc1nn(C)c2c(N[C@H]3CCS(=O)(=O)C3)ncnc12 32649484 UVIKAIZDBQAIMP-QMMMGPOBSA-N 281.341 0.271 0 40 CCAB Cc1ccccc1[C@]1(O)CCN(C(=O)Cn2cnnn2)C1 32565154 QDTNZWGFYWOEMN-AWEZNQCLSA-N 287.323 0.102 0 40 CCAB CNCCC(=O)N[C@@H](C)c1ccc2c(c1)NC(=O)CO2 76445556 PCXXUCNQALQGDW-VIFPVBQESA-N 277.324 0.804 0 40 CCAB CN1C(=O)CO[C@H](C(=O)O)[C@@H]1c1ccc(F)cc1 70274507 NZXXCMDAIUIOTE-QWRGUYRKSA-N 253.229 0.809 0 40 CCAB CCOCCCNC(=O)C(=O)Nc1nccs1 42646787 KEUFUQTYCQYSSL-UHFFFAOYSA-N 257.315 0.624 0 40 CCAB O=C(O)Cc1cnc(COc2ccccc2)[nH]c1=O 49468606 OBPXNNVOFKKNEU-UHFFFAOYSA-N 260.249 0.976 0 40 CCAB CCN1C[C@@H]2CN(C(=O)c3cccn3C)C[C@@H]2C1=O 96244954 WUOVZOABXCKNKH-MNOVXSKESA-N 261.325 0.575 0 40 CCAB O=C(C[C@H]1OC[C@H]2CNCC[C@H]21)NCc1cccnc1 96219310 PFJGSXZQYQUYIJ-MGPQQGTHSA-N 275.352 0.712 0 40 CCAB O=C1NCCC12CCN(S(=O)(=O)C1CC1)CC2 96071145 SXKXGAREROOQIH-UHFFFAOYSA-N 258.343 0.081 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H](S(C)(=O)=O)C[C@H]1C(=O)O 95743472 BCVKDKLIASJMTL-YUMQZZPRSA-N 293.341 0.494 0 40 CCAB CN(C)C(=O)CCC(=O)N1CCC2(CC1)COC2 96051256 HSTNMGRAXBDIFN-UHFFFAOYSA-N 254.330 0.494 0 40 CCAB O=C(NCc1nccc(N2CCOCC2)n1)c1ccncc1 96120882 SKNTWHUWZFXFSD-UHFFFAOYSA-N 299.334 0.638 0 40 CCAB CS(=O)(=O)N1CCC[C@@]12CCCN(c1ncccn1)C2 96215119 QBLQUKBOELLEAC-CYBMUJFWSA-N 296.396 0.871 0 40 CCAB CCN1CCn2c(nn(Cc3ccccc3)c2=O)C1=O 98213005 AUPKJJAGJUNRNP-UHFFFAOYSA-N 272.308 0.569 0 40 CCAB O=C(Nc1cn[nH]c1)[C@@H]1CN(c2ccc(F)cc2)CCN1 257208309 BLOVVDURCKYTRT-ZDUSSCGKSA-N 289.314 0.966 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2n[nH]c3c2CCCC3)[C@H]1O 257292502 QLVFKGDDLSRQAT-NQBHXWOUSA-N 279.340 0.557 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)c2cnn(C)c2)[C@H]1O 257265065 LXENNXOSAQFGQN-IJLUTSLNSA-N 267.329 0.421 0 40 CCAB CNC(=O)C[C@H]1CN(Cc2ccccn2)Cc2ccnn21 585113086 ZHBVDQFJPRUICT-AWEZNQCLSA-N 285.351 0.971 0 40 CCAB CS(=O)(=O)N1CCC(CNC(=O)c2ccccn2)CC1 43979420 ACAVFATWQUTZDD-UHFFFAOYSA-N 297.380 0.483 0 40 CCAB Cc1noc(NC(=O)N2CCO[C@H](c3ccnn3C)C2)n1 930753962 JZYNMFDSRMQUSC-JTQLQIEISA-N 292.299 0.717 0 40 CCAB CC(C)S(=O)(=O)Nc1cnn([C@@H]2CCOC2)c1 96123270 MJNNARNCOCZVAQ-SNVBAGLBSA-N 259.331 0.995 0 40 CCAB COCCn1cnc2c(c(Br)nn2C)c1=O 78460481 MOYXKPASVOGSOE-UHFFFAOYSA-N 287.117 0.539 0 40 CCAB COCc1nc(CN2CCS(=O)(=O)C[C@H]2C)cs1 75765435 APIICKQHRXNDFO-SECBINFHSA-N 290.410 0.908 0 40 CCAB CC(C)N1C(=O)CN(CCOCCO)CC1(C)C 75924700 CRABOMOHHLETDA-UHFFFAOYSA-N 258.362 0.327 0 40 CCAB CC(=O)OC[C@@H](C)CCn1cnc2cnc(N)nc21 198515936 WLIKFWINNMJBFJ-QMMMGPOBSA-N 263.301 0.998 0 40 CCAB in-vitro CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 5431211 QRZHBFJQGCCEPR-BDVNFPICSA-N 257.208 0.176 0 40 CCAB COC(=O)[C@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O 5997345 TXEPVYJMEIDYQB-JTQLQIEISA-N 290.275 0.090 0 40 CCAB C[C@H]1NC(=S)N(Cc2ccc(-n3ccnc3)nc2)C1=O 12535611 ZWSQMBNALOAFPG-SECBINFHSA-N 287.348 0.873 0 40 CCAB O=C1NC(=O)/C(=C/c2ccc(/C=C3/NC(=O)NC3=O)cc2)N1 13125787 GZMJNPDFTRZZQJ-VTBWALSUSA-N 298.258 0.047 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2ccn(C)c(=O)c2)CC1 35220720 CQPYFFJUMAUJNZ-UHFFFAOYSA-N 292.335 0.801 0 40 CCAB in-vitro CCN1CCO[C@H]2CN(C(=O)c3cc[nH]n3)CC[C@@H]2C1 1565552041 NXCNOJGTSUGPAM-YPMHNXCESA-N 278.356 0.593 0 40 CCAB Cc1cc(S(=O)(=O)NC2CC2)ccc1-n1cnnn1 112243 MCZKXRXBHNUAIS-UHFFFAOYSA-N 279.325 0.411 0 40 CCAB CCc1cc(=O)[nH]c(SCC(=O)NCCOC)n1 5154999 YGQHASOLVHDJCY-UHFFFAOYSA-N 271.342 0.187 0 40 CCAB C[C@H]1N(C)C(=O)COC12CCN(C(=O)c1cc[nH]c1)CC2 2055713395 JFPVAWZDUSCHAT-LLVKDONJSA-N 291.351 0.867 0 40 CCAB COC(=O)[C@H]1CC12CCN(C(=O)c1cn(C)nn1)CC2 575415579 AZDCNQMQECYXCX-SECBINFHSA-N 278.312 0.230 0 40 CCAB Cc1cc(N2CC(C(=O)N3CCOCC3)C2)nnc1C 2298183877 NHJIYWFQASARIF-UHFFFAOYSA-N 276.340 0.388 0 40 CCAB Cn1c(Sc2ncccn2)cc(=O)n(C)c1=O 20031285 KUFFPOBFZQHJSA-UHFFFAOYSA-N 250.283 0.025 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 40480602 PQZIKKQBXPZZQJ-KXUCPTDWSA-N 261.343 0.057 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1C[C@H]1CCS(=O)(=O)C1 40501908 CHPKVQXOIQNPBI-SECBINFHSA-N 294.332 0.125 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)[C@H]1CCS(=O)(=O)C1 40510226 ATMWSZYQMAHPHP-UWVGGRQHSA-N 271.338 0.762 0 40 CCAB CCCC[C@](O)([C@H](NC=O)C(=O)OC)C(F)(F)F 3194832 SCBLWFHVCZXNOX-APPZFPTMSA-N 271.235 0.758 0 40 CCAB COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1 224475 WHGFBRXGZILDGK-UHFFFAOYSA-N 298.364 0.548 0 40 CCAB C[C@@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(N)=O 7555933 XNRGNVKYDAELTH-MRVPVSSYSA-N 265.265 0.417 0 40 CCAB Cn1c(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc(=O)n(C)c1=O 102219673 WCWJCTRLOWHBFF-OPRDCNLKSA-N 277.324 0.459 0 40 CCAB CCOCCN1CCN(c2nccc(OC)n2)CC1 69596921 SMQKFBLSTRTQRT-UHFFFAOYSA-N 266.345 0.644 0 40 CCAB C[C@H](CO)NS(=O)(=O)c1ccc(C(=O)O)cc1 32627685 ZSVYMPKNXYDAMD-SSDOTTSWSA-N 259.283 0.044 0 40 CCAB in-vitro CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCCC2 8225375 FVFKRZNISBZHBZ-UHFFFAOYSA-N 296.392 0.932 0 40 CCAB CC(C)[C@H]1NC(=O)N(Cc2ccc(C(N)=O)cc2)C1=O 22184530 OQJMSKPZMNTJRR-LLVKDONJSA-N 275.308 0.862 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)c1ccc(C(=O)O)cc1 104131834 URGZKYGVPXCWNG-MRVPVSSYSA-N 262.265 0.345 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]6(CC7(CC7)C[C@]516)[C@H]2[C@@H]43 104291774 IUHGBXUQVZUVDO-XBBZUJAKSA-N 283.331 0.510 0 40 CCAB CC(C)N1CCN(c2ncnc3c2cnn3C)CC1 23662090 KOJBJLYPNFCZED-UHFFFAOYSA-N 260.345 0.894 0 40 CCAB CCCc1nnc(S)n1CC(=O)Nc1ccn(C)n1 24476758 MNIKCLSGDHCSNF-UHFFFAOYSA-N 280.357 0.892 0 40 CCAB COC[C@H](C)NC(=O)c1ccc(=O)n(-c2ccccc2)n1 24546420 NWIDBJPMFYPQKC-NSHDSACASA-N 287.319 0.997 0 40 CCAB CCN(CC)C(=O)Cn1nnn(-c2ccccc2)c1=O 12593850 PJIWSFSTWIUQFB-UHFFFAOYSA-N 275.312 0.297 0 40 CCAB CC(C)N(Cc1cnn(C)c1)C(=O)[C@H]1CC(=O)N(C)C1 56026303 FOMGUBVVLLYPHW-LBPRGKRZSA-N 278.356 0.635 0 40 CCAB CC[C@@]1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O 3250726 BHNUWNJRVYGMCQ-GFCCVEGCSA-N 280.284 0.642 0 40 CCAB NC(=O)COC(=O)c1cncc(Br)c1 3253764 KMRQWXFGRNFETB-UHFFFAOYSA-N 259.059 0.486 0 40 CCAB C[C@H](O)CNCc1cccc(S(=O)(=O)N(C)C)c1 3339064 MXIYAYFNNYFXKC-JTQLQIEISA-N 272.370 0.407 0 40 CCAB COC(=O)C1=CC(c2ccc(C)cc2)=NS(=O)(=O)N1 12847823 FVRWPQYSUAULPM-UHFFFAOYSA-N 280.305 0.689 0 40 CCAB O=C(OCC1CC1)C1=CN2CCS(=O)(=O)N=C2C=C1 48765051 GVFNUCRUXGLTEW-UHFFFAOYSA-N 282.321 0.437 0 40 CCAB COc1ccc(CNC(=O)c2cnsn2)cn1 48890199 RMDMFHLWLZSQHZ-UHFFFAOYSA-N 250.283 0.872 0 40 CCAB NC(=O)CN1CCN(C(=O)Cc2ccccc2Cl)CC1 49154545 NKHWUCWLOFGKCE-UHFFFAOYSA-N 295.770 0.512 0 40 CCAB CNC(=O)CNS(=O)(=O)c1cccc(Cl)c1 8168479 KBZCNFGQSWAXKK-UHFFFAOYSA-N 262.718 0.364 0 40 CCAB O=C(COCC(=O)Nc1ccccc1)NC[C@H]1CCCO1 13844811 RAJCLTHPNIBZHD-CYBMUJFWSA-N 292.335 0.937 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(C=O)cc1 6497254 WUVLVGJWVIYMKO-VIFPVBQESA-N 292.291 0.890 0 40 CCAB COCCOC(=O)[C@@H](CC(=O)O)NCc1ccco1 4673098 AYWWNXNKVVOLRI-SNVBAGLBSA-N 271.269 0.402 0 40 CCAB CCc1nnsc1C(=O)N1CCN(CC(C)(C)O)CC1 69840971 KAIDOMJONIVHEI-UHFFFAOYSA-N 298.412 0.629 0 40 CCAB CN(C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)C1 4985944 ASLHEVSFCBGEGI-UHFFFAOYSA-N 283.353 0.632 0 40 CCAB COC(=O)CNc1cccc(C(=O)N2CCC[C@H](O)C2)c1 69420941 VQZFLSVUFXZCSK-ZDUSSCGKSA-N 292.335 0.868 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CCc2cnn(C)c2)CC1 69901531 CGHSOMJHOVSZOW-CQSZACIVSA-N 294.399 0.268 0 40 CCAB Cc1cccc(NC(=O)CN2C(=O)CN(C)C2=O)c1 9256319 LHAMGJAZQHAFRV-UHFFFAOYSA-N 261.281 0.828 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)NC[C@@H](C)N1CCOCC1 89900888 MKJKICZQKHKMIK-CHWSQXEVSA-N 295.387 0.292 0 40 CCAB CCN(CC)CCNC(=O)C(=O)Nc1cc(C)on1 9305165 JZHFWYPOONWBOF-UHFFFAOYSA-N 268.317 0.380 0 40 CCAB CN1N=C(C(=O)N2CCC[C@H]2c2cnn(C)c2)CCC1=O 71796891 LNHMWYDZUGAWMM-LBPRGKRZSA-N 289.339 0.692 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 9596408 IGDIHDFDSLNDHG-AWEZNQCLSA-N 275.308 0.542 0 40 CCAB Cc1nc(C(=O)N[C@H](CO)c2ccccc2)c(=O)[nH]c1C 97047535 SRFNXJJITZGBBF-GFCCVEGCSA-N 287.319 0.850 0 40 CCAB COC(=O)CCN1CCNC(=O)[C@@H]1c1cccs1 97012300 BWAMYMIBRPLKOJ-NSHDSACASA-N 268.338 0.784 0 40 CCAB CCc1cc(NC[C@](C)(O)CN2CCOCC2)ncn1 76064016 JKIDVCBLKUGFJM-AWEZNQCLSA-N 280.372 0.534 0 40 CCAB C[C@@H]1C[C@H](N2CCC(N3CCN(C)C3=O)CC2)C(=O)O1 75131520 QJYDWJAAMFLFPH-PWSUYJOCSA-N 281.356 0.522 0 40 CCAB C[C@H](O)CN1CCN(C[C@@H](O)c2cccc(F)c2)CC1 75132656 OOAATVMBLHIVCC-SWLSCSKDSA-N 282.359 0.858 0 40 CCAB Cc1ccc(C(=O)N2CCC[C@@H](CNC(N)=O)C2)c(=O)[nH]1 75122079 RHULTFDBDRAVMH-JTQLQIEISA-N 292.339 0.204 0 40 CCAB NC(=O)NC(=O)CCNC(=O)Cn1ccc2ccccc21 75108917 ZFLHEPSISRRUMI-UHFFFAOYSA-N 288.307 0.343 0 40 CCAB COC[C@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccccc1 217980721 VRYPQHDHCQHBJK-ZYHUDNBSSA-N 270.306 0.950 0 40 CCAB CCc1ccccc1NC(=O)C[C@H](NCCN)C(=O)O 32559945 NMWKZAMVPFUPEA-LBPRGKRZSA-N 279.340 0.579 0 40 CCAB CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC)[C@@H]1O 77302641 KCXVHILKGUDBTH-FVUFVHQMSA-N 296.319 0.848 0 40 CCAB in-vitro O=C1CCSC[C@H](C(=O)NCC(F)(F)F)N1 75171474 YRQSCQQBQUCORN-RXMQYKEDSA-N 256.249 0.287 0 40 CCAB CC(C)c1noc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1 131440473 XKWAIVXOMGMLQU-SECBINFHSA-N 288.373 0.711 0 40 CCAB CC(=O)Nc1nnc([C@@H](O)[C@@H](O)c2ccc(N)cc2)s1 85399083 FIXNXBLTNZDBDY-UWVGGRQHSA-N 294.336 0.846 0 40 CCAB CC(C)NC(=O)[C@H]1CN(C(=O)N(C)C)CC12CCOCC2 96052118 FYUNMVJAMJLQMG-GFCCVEGCSA-N 297.399 0.921 0 40 CCAB Cc1ccc(CN2C(=O)N[C@]3(CCNC3)C2=O)cc1 98212697 CCBVRWGAIWZMRV-AWEZNQCLSA-N 259.309 0.779 0 40 CCAB CCOC[C@]12COC[C@H]1CN(C(=O)CN(C)C)C2 96108675 QYYWTPMAVYNJHL-DGCLKSJQSA-N 256.346 0.060 0 40 CCAB O=C(c1cnccn1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 96205732 GLBVGSACQLFSHQ-RYUDHWBXSA-N 296.334 0.475 0 40 CCAB O=C(NCc1nnc2ccccn12)c1ccc2nnnn2c1 96232370 TUGVNIIERXWTED-UHFFFAOYSA-N 294.278 0.097 0 40 CCAB Cc1ccc(N2CCN(C(C)C)[C@@H](C(N)=O)C2)nn1 247935242 RXEWIJCEEGQQNH-LLVKDONJSA-N 263.345 0.169 0 40 CCAB O[C@H]1C[C@@H](Nc2cc(N3CCOCC3)ncn2)C1 295378366 PWKFPUXKYZLAJV-AOOOYVTPSA-N 250.302 0.248 0 40 CCAB CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCC(=O)N1[C@H]2c1cccnc1 248044056 PAUXSHYOAIEOKW-BQUFFADESA-N 285.303 0.358 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)C(=O)O 242718327 XJTYOEJIKVMSHZ-IQJOONFLSA-N 289.740 0.633 0 40 CCAB COCC(=O)NC[C@@H]1CN(C2CCCC2)Cc2cncn21 247808226 BCBIDKVSFFSCQU-CQSZACIVSA-N 292.383 0.945 0 40 CCAB NC(=O)c1cncnc1[C@H]1CCN(c2ncccn2)C1 257226779 FMCUZXJLYMXPNE-VIFPVBQESA-N 270.296 0.359 0 40 CCAB Nc1nccnc1[C@H]1CN(C(=O)c2ncccn2)CCO1 257316972 VHTJYMUHQGQXRM-SECBINFHSA-N 286.295 0.063 0 40 CCAB Cn1cc(C(=O)N2CCC3(CC2)OCCS3)nn1 96120469 DNNIDIHXGCPDFG-UHFFFAOYSA-N 268.342 0.511 0 40 CCAB CCO[C@@H]1CN(C(=O)COC)Cc2cccn2C1 575403192 FLNRXILWNOASFZ-LBPRGKRZSA-N 252.314 0.882 0 40 CCAB C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C1CC1 49019437 UEYAVGMKBUJKFR-VIFPVBQESA-N 296.348 0.826 0 40 CCAB O=C(CN1CC(c2nc(-c3cccnc3)no2)C1)NC1CC1 49483699 DGYCBMWESDKZQZ-UHFFFAOYSA-N 299.334 0.809 0 40 CCAB COc1ccc(OC)c(NC(=O)CNC(C)=O)c1 68518337 XYLRBEPWPSWXAV-UHFFFAOYSA-N 252.270 0.778 0 40 CCAB O=C(CN1CCCC1)N1CCN(C[C@H]2CCCCO2)CC1 69586550 DXWOKFDPDHVXGW-OAHLLOKOSA-N 295.427 0.796 0 40 CCAB Cn1cc(C(=O)NC[C@@]2(O)CCCc3occc32)nn1 1565522641 WLFDXHVKVIZXSW-ZDUSSCGKSA-N 276.296 0.362 0 40 CCAB NS(=O)(=O)CCNC(=O)c1cc2cccc(F)c2o1 76083071 MGOJXSPMUHRDRT-UHFFFAOYSA-N 286.284 0.590 0 40 CCAB COc1ccc(C(C)(C)C(=O)NCc2n[nH]c(=O)[nH]2)cc1 89761851 ICPPPVHFNNLJSC-UHFFFAOYSA-N 290.323 0.701 0 40 CCAB CN(C)c1nc(Cn2cc(F)ccc2=O)ns1 190739307 AMVVYISGCIGJRL-UHFFFAOYSA-N 254.290 0.953 0 40 CCAB COC(=O)CCN(Cc1cnn(C)c1)C[C@@H]1CCCO1 79354496 ZCSHQVIRDVWBHV-ZDUSSCGKSA-N 281.356 0.964 0 40 CCAB CCOC(=O)[C@@H](N)CNC(=O)OCc1ccccc1 219792275 VDTHAWGBNXREHX-NSHDSACASA-N 266.297 0.803 0 40 CCAB O=S(=O)(C1CC1)N1CCC[C@@H](Oc2cnccn2)C1 225477613 AIQLBENFYYXYGA-SNVBAGLBSA-N 283.353 0.812 0 40 CCAB CC1=NN(c2ccc(S(=O)(=O)O)cc2)CC1=O 16607966 BOVARPCOWFMMTL-UHFFFAOYSA-N 254.267 0.698 0 40 CCAB CCn1nccc1CN(C)C(=O)Cc1nonc1N 19524170 GZEHUJGEYPDAGM-UHFFFAOYSA-N 264.289 0.069 0 40 CCAB CC[C@@H](C)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29201585 BBDURXNJPGIKFH-ZJUUUORDSA-N 262.375 0.573 0 40 CCAB Cc1ccc(O[C@H]2CCN(C(=O)c3c[nH]c(=O)[nH]3)C2)nc1 238884669 PUXHSHZEJBURLO-JTQLQIEISA-N 288.307 0.700 0 40 CCAB CN(C)Cc1cnc2n1CCN(C(=O)c1cc[nH]n1)CC2 1565552086 JMBKMGHPKGTJOR-UHFFFAOYSA-N 288.355 0.366 0 40 CCAB CNC(=O)C(=O)Nc1ccc2c(c1)N(C(C)=O)CCC2 5252469 BCDWSLLHJVOQNF-UHFFFAOYSA-N 275.308 0.670 0 40 CCAB CC(=O)N[C@@H]1CCc2onc(C(=O)NC(C)C)c2C1 2055745685 UPEVNDWDKFBYPA-SECBINFHSA-N 265.313 0.806 0 40 CCAB O=C(Cn1ncccc1=O)Nc1cnn([C@H]2CCOC2)c1 211125078 MCVXCYVCKVIAKJ-NSHDSACASA-N 289.295 0.040 0 40 CCAB O=C1NCCN1C(=O)NC[C@H]1CCCN1c1ncccn1 618257073 QATNQNCIBJVIHC-SNVBAGLBSA-N 290.327 0.180 0 40 CCAB CC(C)NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O 36595016 LCILXMBMPGNLAM-LLVKDONJSA-N 275.308 0.652 0 40 CCAB CC[C@](C)(CNC(=O)c1nccnc1N)N1CCOCC1 31926408 BSBLWJYVLPALBD-CQSZACIVSA-N 293.371 0.290 0 40 CCAB Cc1cc(N2CCC[C@@H]2C(=O)N(C)C)n2ncnc2n1 32853547 MTOBRYJSEPYIEB-SNVBAGLBSA-N 274.328 0.490 0 40 CCAB COc1ccc(CCC(=O)N[C@H]2CCC(=O)NC2=O)cc1 89751936 KCKNONGMYLTWJQ-LBPRGKRZSA-N 290.319 0.549 0 40 CCAB COCC[C@H](NC(=O)[C@H]1COc2ccccc2C1)C(=O)O 52784584 ZVFUMALUGCKGKH-NEPJUHHUSA-N 293.319 0.844 0 40 CCAB COn1c(SCC(N)=O)nc2ccccc2c1=O 540995 MJHPERZJTHFCJB-UHFFFAOYSA-N 265.294 0.032 0 40 CCAB O=C1CSCN1CC(=O)N1CCc2ccc(O)cc2C1 41660957 WANKELMBMBBWKL-UHFFFAOYSA-N 292.360 0.810 0 40 CCAB CNC(=O)C1CCN(CC(=O)N2CCC[C@@H](C)C2)CC1 12334520 FLROTMVDXNCVTB-GFCCVEGCSA-N 281.400 0.703 0 40 CCAB CS(=O)(=O)c1cccc(OCC(=O)N2CCOCC2)c1 47368328 IZSXQGDMMITNNB-UHFFFAOYSA-N 299.348 0.328 0 40 CCAB C[C@H]1CNCCN1S(=O)(=O)Cc1ccc(F)cc1 54371578 NBZBGPYYDIMDBN-JTQLQIEISA-N 272.345 0.949 0 40 CCAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(NC(N)=S)C2=O 100936532 VXPVODZYWGCLRZ-KSBSHMNSSA-N 255.343 0.546 0 40 CCAB COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccn1 28466566 BCICWMWGHSFITI-GFCCVEGCSA-N 291.307 0.899 0 40 CCAB Cc1cccc(C(=O)NCc2nnc3n2CCC3)n1 26949124 AWNKJUSTJMGVEN-UHFFFAOYSA-N 257.297 0.858 0 40 CCAB O=C(O)[C@@H]1CCCN(Cc2oc(CO)cc(=O)c2O)C1 62001775 DXZIAMYYDRDLLF-MRVPVSSYSA-N 283.280 0.134 0 40 CCAB biogenic CC(C)N(C)S(=O)(=O)N(C)Cc1cnn(C)c1 44937239 YSRYYFPSIYKYHD-UHFFFAOYSA-N 260.363 0.437 0 40 CCAB Cc1ccc(N2C(=O)C(Cl)=C(NCCO)C2=O)cc1 16739407 FBIQYGOSAZVTAP-UHFFFAOYSA-N 280.711 0.901 0 40 CCAB COc1cccc(OCc2nnc(S)n2N)c1 4206097 GYBZLEZGUXJYJO-UHFFFAOYSA-N 252.299 0.868 0 40 CCAB Cc1cnn(C[C@H](C)NCC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 69738509 WXTTZGWOKGJENF-BFHYXJOUSA-N 294.399 0.805 0 40 CCAB CCOC(=O)[C@H](NC(C)=O)C(=O)Nc1ccc(OC)cc1 6463636 JPIUBWRKFQNKHY-GFCCVEGCSA-N 294.307 0.702 0 40 CCAB COCCc1noc(CN2CCN(CCOC)[C@H](C)C2)n1 69973129 ALESUSYQEDNOMD-GFCCVEGCSA-N 298.387 0.411 0 40 CCAB CCc1ccsc1C(=O)NC[C@@](C)(O)C(=O)O 90275868 QSZPTPZXOLQZSW-LLVKDONJSA-N 257.311 0.876 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCNC[C@H]1C 94345756 ODWMNZLKADUHRD-XCBNKYQSSA-N 272.374 0.303 0 40 CCAB O=S1(=O)C[C@H](NCC2CC2)[C@@H](N2CCCC2)C1 89819085 SERYTPXFZRJFAW-RYUDHWBXSA-N 258.387 0.247 0 40 CCAB COCC[C@H](C)NC(=O)NC[C@H](c1cnn(C)c1)N(C)C 72287716 FMTBKWVHEAXQAR-WCQYABFASA-N 297.403 0.747 0 40 CCAB CCOC(=O)COCCN(CC)CC(=O)NC(C)C 94805294 SQFIVJZUPZKLDR-UHFFFAOYSA-N 274.361 0.413 0 40 CCAB COc1ccc(/C=C/C(=O)NCCO)c(OC)c1 62714788 VVGAEYARJOZVIR-GQCTYLIASA-N 251.282 0.826 0 40 CCAB CN1CCO[C@H](C(=O)NCC(=O)c2cccs2)C1 97230166 WKHIASAGFIPMEU-JTQLQIEISA-N 268.338 0.378 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)c3cnc[nH]3)CCO2)n1 76044751 KYLHRJVQEHNTSU-SECBINFHSA-N 262.273 0.050 0 40 CCAB COCCN1CCC(CNC(=O)[C@H](C)n2ccnc2)CC1 89478586 QSEYPVKXLLVKHG-ZDUSSCGKSA-N 294.399 0.919 0 40 CCAB NC(=O)CN1c2ccccc2C(=O)N[C@H]1c1ccccn1 32907228 FZJJFYCAPIKZCI-CQSZACIVSA-N 282.303 0.816 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NC1CCCC1 30554617 NRTZAPYGDBBFPD-SNVBAGLBSA-N 260.359 0.469 0 40 CCAB O=C([C@@H]1CSCN1C(=O)C1CC1)N1CCCC1 35197752 NYSOIHYLMZKHRY-JTQLQIEISA-N 254.355 0.920 0 40 CCAB O=C1c2ccccc2C(=O)N1CCc1noc(C2CNC2)n1 218701331 NZZKGDATVYVUOE-UHFFFAOYSA-N 298.302 0.595 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CO 218497813 XMJWYDCUERUNGV-MXWKQRLJSA-N 259.302 0.026 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)OCCCCCCO 40167901 GZCILGAHFXUBOU-SNVBAGLBSA-N 279.358 0.452 0 40 CCAB COc1ccc(NC(=S)NCCN2CCCC2=O)cn1 225812926 NBLLWUZUCCHWTM-UHFFFAOYSA-N 294.380 0.999 0 40 CCAB NCCn1cc(-c2nc(-c3cccnc3)no2)nn1 89696167 AWLNHSNHTDZUBH-UHFFFAOYSA-N 257.257 0.349 0 40 CCAB O=C(c1ccc[nH]1)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 96245045 PFRFSYFFMVZPDY-NEPJUHHUSA-N 273.336 0.955 0 40 CCAB CO[C@@H](C(=O)N1CCO[C@@H](C(=O)O)C1)c1ccccc1 50437342 AUEDCAPYVIZTSM-VXGBXAGGSA-N 279.292 0.686 0 40 CCAB Cc1cc(O)nc([C@]2(C)CCCN2CC(N)=O)n1 257237918 HIUAKFDCFNCVMG-LBPRGKRZSA-N 250.302 0.287 0 40 CCAB COc1ccc([C@@H]2[C@@H](O)[C@@H](O)[C@H](C)N2C)cc1OC 49708062 WCNPJVPXLWJQIR-ZLCVWYCYSA-N 267.325 0.801 0 40 CCAB biogenic Cc1cc(C)nc(N2CC(CN(C)S(C)(=O)=O)C2)n1 1888844224 DQJKCAZGBNKKQA-UHFFFAOYSA-N 284.385 0.421 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)c1ccc(CN(C)C)cc1 1548448010 CYJAYUPXPVKMLC-ZIAGYGMSSA-N 277.368 0.465 0 40 CCAB CCn1c(SC(C)C)nc2c1c(=O)n(C)c(=O)n2C 16839568 WKDLGPJLZVKFNU-UHFFFAOYSA-N 282.369 0.954 0 40 CCAB COc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc2c1OCO2 8111406 JFVOIMMZAHPVFZ-WAPJZHGLSA-N 289.247 0.526 0 40 CCAB COC(=O)CN1C(=O)/C(=C/c2ccco2)NC1=S 8092032 PMCJCOJSEMOVFD-YVMONPNESA-N 266.278 0.510 0 40 CCAB O=C(O)CC[C@@H](NC[C@H](O)COc1ccccc1)C(=O)O 5604105 HDJZTXKMGAZXGD-CMPLNLGQSA-N 297.307 0.334 0 40 CCAB CC(C)(C)OC(=O)Nc1nnc(S(N)(=O)=O)s1 5481449 PNJFEZMILVQYJA-UHFFFAOYSA-N 280.331 0.533 0 40 CCAB CC(=O)c1ccc(N[C@@H]2C[C@@H](O)[C@@H](O)CO2)cc1 13116855 SQBWBPBOWMPMLI-AGIUHOORSA-N 251.282 0.769 0 40 CCAB O=C1CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)N1 4899616 XCEZCXFVJLMPKG-QWRGUYRKSA-N 276.292 0.077 0 40 CCAB in-vitro CC(=O)O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 33358756 NXEJETQVUQAKTO-SJXNIKTHSA-N 260.242 0.158 0 40 CCAB in-vitro c1cc2c(=N[C@@H]3CCN(C4CCOCC4)C3)[nH]ccn2n1 1889077169 ODPKGDZQDKKMJT-GFCCVEGCSA-N 287.367 0.816 0 40 CCAB NC(=O)C1CCN(C(=O)Cn2cnc3ccccc32)CC1 23856928 JUYWRTGNYWOAMV-UHFFFAOYSA-N 286.335 0.760 0 40 CCAB Cc1cccc(O[C@@H]2CCN(C(=O)N3CCNC3=O)C2)n1 238965718 YXZJCQHPETXQID-LLVKDONJSA-N 290.323 0.988 0 40 CCAB CC(=O)Nn1cnc2c(cnn2-c2ccc(C)cc2)c1=O 10251362 BMQKMRRIMTYMRT-UHFFFAOYSA-N 283.291 0.981 0 40 CCAB O=C1O[C@H]2C[C@H]1N(C(=O)c1ccc3nsnc3c1)C2 101453282 ZLLLGLCZJSRTOK-OIBJUYFYSA-N 275.289 0.831 0 40 CCAB CNC(=O)COc1cccc(N[C@H]2CCCCNC2=O)c1 30493211 VEWYCHOTBKRINF-ZDUSSCGKSA-N 291.351 0.892 0 40 CCAB NC(=O)NCCCCC(=O)Nn1cnc2ccccc21 28819590 VBIMGBLYTMRORX-UHFFFAOYSA-N 275.312 0.945 0 40 CCAB CN1C(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1=O 1576461 ZECOXEFEVWPVJI-JQWIXIFHSA-N 286.287 0.177 0 40 CCAB CN(C)C(=O)Nc1cccc(OS(=O)(=O)N(C)C)c1 1756470 LLVVONDOASBKKE-UHFFFAOYSA-N 287.341 0.965 0 40 CCAB Cn1c(=O)c2cc3c(nc2n(C)c1=O)CC(C)(C)CC3=O 2215420 JPZQHEGWVRKLSQ-UHFFFAOYSA-N 287.319 0.787 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccccc1F 4504550 RKTBHNUZVDAUTI-QMMMGPOBSA-N 257.286 0.743 0 40 CCAB C[C@@H]1CCCN(C(=O)c2n[nH]c(-n3cnnc3)n2)C1 4975399 FCIZKBAECIDXHW-MRVPVSSYSA-N 261.289 0.258 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(c4nccs4)C(=O)[C@H]13)O2 6645465 KGBDEFWFIYRKEU-HZLHGAJGSA-N 278.289 0.514 0 40 CCAB Cc1noc(CN2CCN(C(=O)c3ccncc3)CC2)n1 89721143 YSXLBLPLWMWBFJ-UHFFFAOYSA-N 287.323 0.731 0 40 CCAB O=C1Nc2ccccc2[C@@H]1[C@@H]1CCN(C(=O)CO)C1 107809917 SDXGQZKAKWNDQO-RNCFNFMXSA-N 260.293 0.563 0 40 CCAB CCOC(=O)C1=NN[C@H](C(=O)c2ccc(OC)cc2)C1=O 100921461 SFVBBNDQWVGMFB-SNVBAGLBSA-N 290.275 0.338 0 40 CCAB Nc1nc(S)nc(O)c1NS(=O)(=O)c1ccccc1 8651770 DVTIXOHXBHIQMV-UHFFFAOYSA-N 298.349 0.854 0 40 CCAB COCCOCC(=O)Nc1ccc(-n2cncn2)nc1 37170542 GRLMGGZHDYWUEQ-UHFFFAOYSA-N 277.284 0.264 0 40 CCAB O=C(Cn1cnnn1)NCCSCc1ccccc1F 60927169 AUUOQQQXXGDLFK-UHFFFAOYSA-N 295.343 0.862 0 40 CCAB CC(C)CO[C@@H](C)C(=O)NCCNC(=O)C(C)C 42464023 JBYJNYXTJJGMIO-NSHDSACASA-N 258.362 0.936 0 40 CCAB Cc1nnc(COC(=O)c2ccc(S(N)(=O)=O)cc2)o1 24801034 NBSQIFLNFUKGGZ-UHFFFAOYSA-N 297.292 0.382 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1C(=O)NC1CCCCC1 1388396 LCWJHVLUOWBWNJ-QWRGUYRKSA-N 270.329 0.637 0 40 CCAB Cc1cc(NC(=O)NCCN2C[C@H](C)O[C@H](C)C2)n(C)n1 43434059 XXOAFAKMTVYDRJ-TXEJJXNPSA-N 295.387 0.959 0 40 CCAB COC(=O)[C@@H](C)CN1CCN(c2ncccn2)CC1 35133602 UPBJYFCLFAUSGV-NSHDSACASA-N 264.329 0.408 0 40 CCAB Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1NC=O 217403499 MWYMNHYGTZDFQF-NSHDSACASA-N 271.342 0.602 0 40 CCAB CNC(=O)[C@@H](C)N1CCN(c2cccc(OC)c2)CC1 57323241 LWRMMVHZLJGULW-GFCCVEGCSA-N 277.368 0.952 0 40 CCAB Cc1ccc(CS(=O)(=O)N2CCN(C=O)CC2)cc1 10284884 MOBQOJLHNLWCSF-UHFFFAOYSA-N 282.365 0.599 0 40 CCAB Cc1nnc(NC(=O)N[C@@H]2CCCCNC2=O)s1 44968158 YXYXNCKYOUKJLV-SSDOTTSWSA-N 269.330 0.637 0 40 CCAB CC[C@@H](C)NC(=O)NCCc1nc(N)nc(N(C)C)n1 44945456 WUELKZSCPWDCKL-MRVPVSSYSA-N 281.364 0.160 0 40 CCAB CC[C@@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)CCO1 28036058 RUYIGLVOCVTGCR-MRVPVSSYSA-N 293.776 0.873 0 40 CCAB CC(=O)N1CCc2cc(C(=O)OCCC(N)=O)ccc21 89954553 RVYFJRKLJWDLEE-UHFFFAOYSA-N 276.292 0.628 0 40 CCAB CCONC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 12999846 NBFDDDNTVSRDKH-UHFFFAOYSA-N 284.337 0.809 0 40 CCAB CC(CO)(CO)NC(=S)NC(=O)c1ccccc1 3672382 HTJNZBKFHSKLHS-UHFFFAOYSA-N 268.338 0.034 0 40 CCAB Cc1noc([C@H](C)N2CCO[C@H](CN(C)C)C2)n1 69780298 PGLMWZDDDRTSJM-GXSJLCMTSA-N 254.334 0.701 0 40 CCAB C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13865622 HMBSIIBOLKFHGJ-VXNVDRBHSA-N 289.291 0.994 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)Cn2[nH]c(=O)ccc2=O)C1 65473150 HOWGLANTDHWYPL-AOOOYVTPSA-N 265.313 0.041 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1ccc(Cn2cnnn2)cc1 6526778 RXJBPRWKFCRUMX-ZDUSSCGKSA-N 287.323 0.630 0 40 CCAB CCCOc1ncccc1CNC(=O)[C@H]1CNC(=O)N1 89960263 AYYLERSVMBOKFJ-SNVBAGLBSA-N 278.312 0.168 0 40 CCAB CCOC(=O)c1sc2nc(O)n(CCN)c(=O)c2c1C 8739346 INVPJEMCPIZWJO-UHFFFAOYSA-N 297.336 0.607 0 40 CCAB COC[C@H](C)NC(=O)NC[C@H]1CCN(C2CC2)C1 71798659 NMROJNLAWKOSAF-WDEREUQCSA-N 255.362 0.805 0 40 CCAB C[C@@H](C(=O)N1CCCC1)N1CCO[C@H](CN(C)C)C1 71878850 HBWYVOVNJREMHS-QWHCGFSZSA-N 269.389 0.260 0 40 CCAB CCOC(=O)c1ccc(CNC(=O)[C@@H]2CCC(=O)N2)cc1 79073586 JJBASXRMCJQXPD-LBPRGKRZSA-N 290.319 0.758 0 40 CCAB Cc1cnc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cn1 84258237 IRZIEHOEOGIQSP-UONOGXRCSA-N 290.367 0.456 0 40 CCAB COCCCN1CC[C@@H](N(Cc2noc(C)n2)C(C)=O)C1 84281183 SJRGRTFPNFTDBQ-CYBMUJFWSA-N 296.371 0.837 0 40 CCAB CCCc1nc(CN2CCc3nn(C)c(=O)cc3C2)no1 72302402 GUGBOFAOYHHMEB-UHFFFAOYSA-N 289.339 0.674 0 40 CCAB COCCN(CCOC)C(=O)NC[C@H]1CCCO1 95350782 KVHHFBFBLPUIBG-LLVKDONJSA-N 260.334 0.470 0 40 CCAB C[C@H](C(=O)NC[C@H]1CCCO1)N(C)CC(F)F 95978682 CXEBQDPENDICCZ-RKDXNWHRSA-N 250.289 0.867 0 40 CCAB COc1ccc([C@H]2NC(=S)N=C(N)N2)c(OC)c1 34926935 FLEMRSQJCCSMCV-SECBINFHSA-N 266.326 0.495 0 40 CCAB Cn1cc(CN2CCC[C@H]2CCNS(C)(=O)=O)cn1 72367999 FAUUTJQLKVLIPC-LBPRGKRZSA-N 286.401 0.324 0 40 CCAB COc1cccc(C(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)c1 85468656 NBCDRFLWZWYOSD-GMXVVIOVSA-N 265.309 0.557 0 40 CCAB O=C1CC[C@@]2(CCCN(S(=O)(=O)C3CC3)CC2)N1 96047484 IHIXSOLILHLRLA-GFCCVEGCSA-N 272.370 0.613 0 40 CCAB O=C(CN1CCCS1(=O)=O)NCC1(C2CC2)CC1 95434592 PTKWGWAZLCEFHP-UHFFFAOYSA-N 272.370 0.328 0 40 CCAB CN(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)C1CC=CC1 237325129 FGNRHXBGZPSMSF-GFCCVEGCSA-N 294.351 0.734 0 40 CCAB Cc1cc(C(=O)N2CCOC[C@@H]2c2ccn[nH]2)no1 257251265 JQBICQKKAUYIPO-LLVKDONJSA-N 262.269 0.920 0 40 CCAB COCCC(=O)N[C@@H]1C[C@H]2Oc3ccccc3N[C@H]2[C@@H]1O 257211558 BZIHTFJMCSNSKD-PZTHBURQSA-N 292.335 0.514 0 40 CCAB Cc1noc(C)c1CCC(=O)N1C[C@@H](O)[C@H](N(C)C)C1 257221424 DOYWIZZHIAQLIP-CHWSQXEVSA-N 281.356 0.357 0 40 CCAB FC(F)Cn1cc(CNCCN2CCOCC2)cn1 256052514 NPYKSMOCHQHPPQ-UHFFFAOYSA-N 274.315 0.570 0 40 CCAB CN1C(=O)CC[C@H](N2Cc3c(N)cccc3C2=O)C1=O 202463070 BFAKEGSEMVIKLE-NSHDSACASA-N 273.292 0.372 0 40 CCAB in-vitro CO[C@H]1CN(c2ccnc(C)n2)C[C@@H]1CC(=O)N(C)C 585277891 YTWKXVIVTRGXPY-RYUDHWBXSA-N 278.356 0.715 0 40 CCAB Cn1cnc2c1C[C@@H](CO)N(C(=O)[C@H]1CCCS1)C2 585094695 HUVCRLBIEIZKMM-JOYOIKCWSA-N 281.381 0.561 0 40 CCAB CN(C)S(=O)(=O)N1CCNC[C@@H]1c1ccccc1 62665070 UOPQLLMPEDGYRV-GFCCVEGCSA-N 269.370 0.439 0 40 CCAB CC(C)(NC(=O)c1ccn(-c2ccccc2)n1)C(N)=O 65423691 ADUMXLZIRSGWFQ-UHFFFAOYSA-N 272.308 0.866 0 40 CCAB O=C(c1cnc2ccccc2n1)N1CC(Cn2cncn2)C1 952986072 HMZHJUYQIFYKPI-UHFFFAOYSA-N 294.318 0.994 0 40 CCAB CCCCNC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 106541015 QGQGFKNCXFBHBG-YRRQLQLVSA-N 276.336 0.710 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CC[C@@H]1CCCN1C 121125906 CIHCHNYUHYIZCW-TUAOUCFPSA-N 256.346 0.079 0 40 CCAB CCOC(=O)C1(C(=O)OCC)C=C(CC)C(=O)OC1 5028379 ZGQPQRAFXHIDIK-UHFFFAOYSA-N 270.281 0.992 0 40 CCAB O=c1cccnn1CCNS(=O)(=O)c1cccs1 11856328 ZPJGUIYGMOHWJW-UHFFFAOYSA-N 285.350 0.283 0 40 CCAB COc1cccc(NC(=O)NC[C@]2(O)CCOC2)c1OC 390830518 LOHBFWHOZUTJCA-CQSZACIVSA-N 296.323 0.977 0 40 CCAB COc1ccc(-c2noc(CN3CCNC(=O)C3)n2)cc1 20687928 SAXKPMUAZMSSSW-UHFFFAOYSA-N 288.307 0.677 0 40 CCAB O=C1CC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)CN1 385544053 LXGOLJJYUGTIAI-IAZYJMLFSA-N 264.325 0.008 0 40 CCAB CCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 9737947 DUXCNTAJPMHOPY-UHFFFAOYSA-N 287.319 0.597 0 40 CCAB Cc1cc(-c2nnc(NC(=O)c3ccnn3C)o2)n(C)n1 13655590 NRRLXJIIZGCWPS-UHFFFAOYSA-N 287.283 0.764 0 40 CCAB CCOCC(=O)N[C@@H]1CCc2onc(CN(C)C)c2C1 2055732743 XWGRFPPUWOKQLJ-SNVBAGLBSA-N 281.356 0.746 0 40 CCAB CC(C)C(=O)N1CCC(C(=O)N(C)C)(n2cccn2)CC1 2055772749 XKJKVBHMWOUQIV-UHFFFAOYSA-N 292.383 0.945 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(c2ncncc2F)C1 2298048629 FQFVCFWJAQTVCU-QMMMGPOBSA-N 274.321 0.134 0 40 CCAB Cc1ccc(C(=O)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 40468665 LXIYGBLXKIKLMZ-LLVKDONJSA-N 281.333 0.481 0 40 CCAB CCOCC(=O)N[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]1O 1607469 LRMZJOUPYPTLOT-IAQYHMDHSA-N 295.335 0.815 0 40 CCAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(N)=O)C1=O 6108357 UFPYSPPFFVTVDJ-HNNXBMFYSA-N 287.319 0.428 0 40 CCAB Cc1nc2n(n1)[C@H](c1ccccn1)C=C(C(=O)O)N2 102334102 UIKPYUYLOXFACC-JTQLQIEISA-N 257.253 0.965 0 40 CCAB COc1ccc([C@H]2CNC(=O)[C@@H]2C(=O)O)cc1OC 29237663 RNUVHEZFPHRJSB-LDYMZIIASA-N 265.265 0.618 0 40 CCAB Cc1cccn(CCCS(=O)(=O)N(C)C)c1=O 105395190 DYKVEDSYWSZKNS-UHFFFAOYSA-N 258.343 0.438 0 40 CCAB Cc1ccccc1CNC(=O)CC[C@H]1NC(=O)NC1=O 24978937 WVUXCAZNKFNFAZ-LLVKDONJSA-N 275.308 0.599 0 40 CCAB O=C(CCc1cccs1)N1CCN(CCO)CC1 35186830 UXUOWQQGMQZSEB-UHFFFAOYSA-N 268.382 0.817 0 40 CCAB CCN1CCN(C(=O)[C@H](C)N[C@H](C)Cn2cccn2)CC1 69443346 DQVJJMAKXBWVBF-KGLIPLIRSA-N 293.415 0.414 0 40 CCAB CCOC(=O)c1cn(C)nc1S(=O)(=O)N1CCCC1 57478165 XRILHYONUWXNSX-UHFFFAOYSA-N 287.341 0.381 0 40 CCAB O=C(NC[C@H]1CN2CCC[C@@H]2CO1)c1ccncc1 58265211 GUOYOEOCFCWMNF-OLZOCXBDSA-N 261.325 0.675 0 40 CCAB COc1ncccc1NC(=O)C1=NN(C)C(=O)CC1 44954490 FICGTBKENJCUBW-UHFFFAOYSA-N 262.269 0.637 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccccn2)CC1 3420630 YLMPWKPRKKCUTL-LLVKDONJSA-N 291.355 0.048 0 40 CCAB COCCOc1ccccc1N[C@H](C)C(=O)NC(N)=O 49080584 MGNDFAAGWZXPDU-SECBINFHSA-N 281.312 0.707 0 40 CCAB Cc1ccc(CNC(=O)Cn2ccccc2=O)cn1 49197816 IHQJMBZDLQMWAK-UHFFFAOYSA-N 257.293 0.868 0 40 CCAB Cn1c(O)c([C@H]2OC(=O)c3ccccc32)c(=O)n(C)c1=O 5071596 QFEOCMKZWLINDE-JTQLQIEISA-N 288.259 0.049 0 40 CCAB CC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 6369176 RSKMQTYYSWAMBT-OTYXRUKQSA-N 296.323 0.619 0 40 CCAB Cc1cc(C(=O)NCCN2C(=O)CSC2=O)[nH]n1 65408836 HOSYNRNLQQEETM-UHFFFAOYSA-N 268.298 0.143 0 40 CCAB C[C@H](CNC(=O)NCc1cc[nH]n1)N1CCCC1 65451738 IGQCOFJHPXFEAO-SNVBAGLBSA-N 251.334 0.693 0 40 CCAB CNC(=O)CCN(C)C(=O)[C@H](O)c1ccccc1 172757964 NLMNCUPEDXRCSX-GFCCVEGCSA-N 250.298 0.315 0 40 CCAB NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 5680325 KFWWJJPDHJODLB-GFCCVEGCSA-N 279.321 0.317 0 40 CCAB CCS(=O)(=O)Nc1ccc(C(=O)NCCOC)cc1 4842256 OJIIQBILFWSBSB-UHFFFAOYSA-N 286.353 0.824 0 40 CCAB COc1ccc(C(=O)NCCNC(C)=O)c(OC)c1OC 6905347 AGMDJPANEGMIDZ-UHFFFAOYSA-N 296.323 0.578 0 40 CCAB CNS(=O)(=O)CC(=O)N(C)C[C@@H](C)c1ccccc1 83606202 QZPQRPXGKCXURC-LLVKDONJSA-N 284.381 0.798 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@H](C)[C@H]1CCC[C@@H](C)C1 83613681 SSSYNIZJOHYVGL-MXWKQRLJSA-N 276.402 0.867 0 40 CCAB C[C@@H](NC(=O)NC[C@H]1CCOC1)c1nncn1C 89913966 FYMKYVJMLIIDAE-RKDXNWHRSA-N 253.306 0.212 0 40 CCAB O=C(O)C[C@@H]1CCCN(c2ccc3nnnn3n2)C1 94725364 VWXTTXKAWXADJM-QMMMGPOBSA-N 262.273 0.210 0 40 CCAB Cc1cc(NC(=O)N2CCO[C@H](C(N)=O)C2)ccc1F 78402621 YGJWRAUMCXHZGU-NSHDSACASA-N 281.287 0.852 0 40 CCAB O=C(O)CN1C(=O)c2ccccc2C(F)(F)C1=O 95347537 YNOUAMNTRVEYJO-UHFFFAOYSA-N 255.176 0.845 0 40 CCAB in-vitro COc1cccc([C@@H](O)Cn2cc(Cl)c(=O)[nH]c2=O)c1 72914764 MVEGWOYLSRAGQG-NSHDSACASA-N 296.710 0.932 0 40 CCAB CC(C)c1noc(CCC(=O)NC[C@@H](C)C(=O)O)n1 95970609 VBDPCJFYRCCMCS-MRVPVSSYSA-N 269.301 0.963 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1ccccc1C 408707942 TUEQAEUAOJPNJS-LBPRGKRZSA-N 264.325 0.498 0 40 CCAB CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](F)[C@@H]1OC(C)=O 33358927 RUHDSMRRCLJPJM-YTWAJWBKSA-N 278.232 0.107 0 40 CCAB O=S(=O)(NCCN1CCCOCC1)c1cccnc1 189089905 TWKOYBONHKCVPP-UHFFFAOYSA-N 285.369 0.082 0 40 CCAB O=C1C[C@H]2[C@H](C[C@@H](O[C@H]3CCCCO3)[C@@H]2CO)O1 38540718 CORRAXPZMWTYIP-HMUNZLOLSA-N 256.298 0.842 0 40 CCAB CS(=O)(=O)c1ccc(N2CCOCC2)c(N)c1 35329206 KKGMVRQDPADNNV-UHFFFAOYSA-N 256.327 0.509 0 40 CCAB O=S1(=O)CC(c2ccccc2)(N2CCOCC2)C1 31760202 ZVIGTLDCFXHLNL-UHFFFAOYSA-N 267.350 0.643 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccccn1 32611318 YAOUWVFUWXJIQH-LLVKDONJSA-N 283.353 0.122 0 40 CCAB COCC(=O)NCCn1nc(-c2ccccc2)n(C)c1=O 38533199 SYSCJMHIBZWPEH-UHFFFAOYSA-N 290.323 0.011 0 40 CCAB CC1(C)C[C@H](NC(=O)c2ccc3nnnn3c2)CCO1 79482223 HYPHSBVPXNUKAE-SNVBAGLBSA-N 275.312 0.812 0 40 CCAB Cc1nn(C)cc1C(=O)N[C@@H](C)C(=O)N1CCCCC1 72249942 IFFSZKSDTOMIJF-NSHDSACASA-N 278.356 0.859 0 40 CCAB CCOC[C@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 217981862 GRLWOETWXVVROK-VXGBXAGGSA-N 255.339 0.967 0 40 CCAB CCC(=O)Nc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1 45953771 IEMOKXTVMILUPN-VIFPVBQESA-N 275.308 0.873 0 40 CCAB COc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1OC 44669112 ZIIFVAQCGBAZSR-QMMMGPOBSA-N 264.281 0.542 0 40 CCAB O=C(Nc1ccc2[nH]ncc2c1)[C@@H]1CCS(=O)(=O)C1 89807375 GZRDZHUZVZNPTC-MRVPVSSYSA-N 279.321 0.936 0 40 CCAB CN(C)S(=O)(=O)N1[C@H]2C=C(c3ccnn3C)C[C@H]1CC2 225780287 JDJJVBLVAKNLGD-VXGBXAGGSA-N 296.396 0.847 0 40 CCAB CN(C)C[C@H]1CO[C@]2(COCCN(c3ncccn3)C2)C1 96240631 RCFJMPKLUOPPEM-DZGCQCFKSA-N 292.383 0.650 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@H]2CCN(C3CCOCC3)C[C@@H]2O1 96043170 CCVFZCKHCKMXEM-YUTCNCBUSA-N 282.384 0.733 0 40 CCAB CN(Cc1ccccn1)C(=O)CC[C@@H]1NC(=O)NC1=O 97915185 MSQFHXJRSXNQQJ-JTQLQIEISA-N 276.296 0.028 0 40 CCAB CNc1ccc(S(=O)(=O)NCCOC)cc1C(=O)O 98145498 FUAZSZPMERSNBL-UHFFFAOYSA-N 288.325 0.351 0 40 CCAB CNC(=O)c1cnc2n1CCN(C(=O)c1ccncc1)C2 96198627 OPVJBZNWFXDXNY-UHFFFAOYSA-N 285.307 0.294 0 40 CCAB O=C(NCCc1ccc(O)cc1)c1ccn2nnnc2c1 96223894 OSXPEDBQTGMIMP-UHFFFAOYSA-N 283.291 0.802 0 40 CCAB COCCCNC(=O)CN1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1 245289677 DLCBXIADOXVDDX-ILXRZTDVSA-N 295.427 0.555 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(CO)C(=O)O 242463973 DRAIUXQFGIFPKE-UMNHJUIQSA-N 288.296 0.399 0 40 CCAB Cc1noc(C)c1C(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1 257332515 XXPODSMQRXHRRN-WDEREUQCSA-N 293.323 0.363 0 40 CCAB O=C(CCCn1cccn1)N1CC[C@H](O)[C@]2(CCCO2)C1 257201386 AHMIYRUOMSPHOP-ZFWWWQNUSA-N 293.367 0.806 0 40 CCAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257289944 QAWFOBAEEOBMTP-ZIAGYGMSSA-N 296.392 0.516 0 40 CCAB CO[C@H]1CN(C(=O)CCC(=O)O)CC[C@@]12CCCO2 257231920 GIRUDKLGBYWPIB-GWCFXTLKSA-N 271.313 0.648 0 40 CCAB CCCS(=O)(=O)NC[C@@]1(O)CCN(c2ccccn2)C1 257210763 BWBDQEIQUFCVQT-ZDUSSCGKSA-N 299.396 0.352 0 40 CCAB O=C(Nc1nncs1)[C@H]1CN(c2ccccn2)CCO1 257327868 XDCJEUVTOKKUAQ-SECBINFHSA-N 291.336 0.777 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)c2cncc(C)c2)CC[C@@H]1O 257207160 BGPIOBIVICLYFY-KBPBESRZSA-N 291.351 0.492 0 40 CCAB CCOCc1cncc2c1CCN(C(=O)CNC(C)=O)C2 253493568 UPNSCZQMUDGAFY-UHFFFAOYSA-N 291.351 0.639 0 40 CCAB CC(C)(C)OC(=O)[C@H]1NCc2sc(N)nc2C1=O 265540536 CSCZLOPTKGLSJA-ZETCQYMHSA-N 269.326 0.722 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)[C@H]1CCOC1)C2 575404088 PTTUWLVTDRMKEW-VHSXEESVSA-N 257.355 0.756 0 40 CCAB O=C(O)CN1CC[C@@H](n2cnc3ccccc3c2=O)C1=O 663218316 CDSSBHKMHDSRSY-LLVKDONJSA-N 287.275 0.255 0 40 CCAB O=C(CCCn1cncn1)N1CC[C@@]2(CCCO2)C(=O)C1 585288722 ITWZMZIISKDHJO-AWEZNQCLSA-N 292.339 0.409 0 40 CCAB CS(=O)(=O)CCN1C(=O)NC2(CCCCCC2)C1=O 49001923 SMNBFDMBWHHQQV-UHFFFAOYSA-N 288.369 0.676 0 40 CCAB c1cnnc(N2CCC[C@@H](NCc3cc[nH]n3)C2)c1 70015536 VJCMQWFRBMWPJP-GFCCVEGCSA-N 258.329 0.958 0 40 CCAB Nc1c(Br)cccc1S(N)(=O)=O 82312650 BVUHMJUCTZMRIC-UHFFFAOYSA-N 251.105 0.679 0 40 CCAB COCC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69928344 YRYKMAWKVZLQQZ-LLVKDONJSA-N 258.362 0.184 0 40 CCAB COCCCN[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 5043807 YMZJUGFRYCZYCF-ZDUSSCGKSA-N 292.335 0.953 0 40 CCAB O=S(=O)(O)[C@H]1C[C@H]2[C@@H](c3ccccc31)N1ON2O1 5707375 XYUIPHRAAPDCSO-LPEHRKFASA-N 270.266 0.753 0 40 CCAB Cc1ccc(-n2nnc3c(=O)n(CC(N)=O)cnc32)cc1C 5057118 PXTSFBBEPVCJLR-UHFFFAOYSA-N 298.306 0.079 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@H](Oc3ccncn3)C2)nn1 575607331 ZYKAWQFSGIEACV-SNVBAGLBSA-N 288.311 0.289 0 40 CCAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCNC(=O)C1 16585658 CZVXGNAGGMKXKW-VIFPVBQESA-N 272.308 0.416 0 40 CCAB COc1cc(N2CCN(Cc3cocn3)CC2=O)ccn1 1776007707 AISVNNFLIDVOGZ-UHFFFAOYSA-N 288.307 0.927 0 40 CCAB O=C1CO[C@H]2CCN(Cc3cncs3)C[C@@H]2N1 257273515 NGXAKXKBHBTIHN-UWVGGRQHSA-N 253.327 0.232 0 40 CCAB CN1C[C@@]2(CCN(Cc3ccncc3)C2)COCC1=O 2037981202 ZCZSGSMFSZNDET-OAHLLOKOSA-N 275.352 0.762 0 40 CCAB COC(=O)[C@@H](C)n1cnc2c(nnn2-c2ccccc2)c1=O 4266737 PQTNFJLARFDZGI-SECBINFHSA-N 299.290 0.711 0 40 CCAB CC(=O)N1CC[C@H]2C[C@H](C(=O)N3CCCC3)O[C@@H]2C1 2055718061 APYQMQCZOXNYIA-YNEHKIRRSA-N 266.341 0.635 0 40 CCAB O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@H]1O)[C@H]23)OCO5 24 XGVJWXAYKUHDOO-MEYUZBJRSA-N 287.315 0.749 0 40 CCAB biogenic C[C@@H]1C[C@H]1C(=O)NCCC(=O)NCCCn1cccn1 30872705 RBAQOGJPBZWNQH-VXGBXAGGSA-N 278.356 0.552 0 40 CCAB Nc1nccnc1C(=O)OCc1nnnn1-c1ccccc1 11339061 DHSZOEFBWAGELE-UHFFFAOYSA-N 297.278 0.392 0 40 CCAB CCOC(=O)c1cc2n(n1)CC[C@@H](C(=O)OCC)C2=O 91696049 URSQEPXCIRVHSI-MRVPVSSYSA-N 280.280 0.826 0 40 CCAB CC(=O)NCC(=O)OCC(=O)N(C)Cc1cccs1 11625908 GPUWCDVLPZJWLA-UHFFFAOYSA-N 284.337 0.386 0 40 CCAB NS(=O)(=O)c1ccc(CN2CCCC2=O)cc1 3883051 UQWGVFXKECEGDQ-UHFFFAOYSA-N 254.311 0.456 0 40 CCAB O=C(O)c1ccc(C(=O)NC[C@H]2CCCO2)c(C(=O)O)c1 4393808 HEKROQDNLWHHDR-SECBINFHSA-N 293.275 0.992 0 40 CCAB CC(=O)N1CCN(CCOc2ccc(CCN)cc2)CC1 37050103 GCVSBTVGTCLACU-UHFFFAOYSA-N 291.395 0.731 0 40 CCAB in-vitro O=C1CN(CC(=O)Nc2ccc(F)c(Cl)c2)CCN1 2650973 XMSJKXSQTQRHJY-UHFFFAOYSA-N 285.706 0.849 0 40 CCAB CCS(=O)(=O)N1CCC(NC(=O)[C@@H]2CCCO2)CC1 32907594 RXUARCLEZZYXIW-NSHDSACASA-N 290.385 0.096 0 40 CCAB O=C(Nc1cccc(F)c1)Nc1c[nH]c(=O)[nH]c1=O 9607509 DLMGDAIBBTZZQB-UHFFFAOYSA-N 264.216 0.846 0 40 CCAB Cc1ncsc1C(=O)NCCNC(=O)C(C)C 46754042 GFTQSXUAZODUGW-UHFFFAOYSA-N 255.343 0.954 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)[C@H](CC(=O)O)OC2=O 856000 YGCQLOWUVYDHLW-JTQLQIEISA-N 299.304 0.623 0 40 CCAB in-vitro COC(=O)CSc1nnc(C(C)(C)n2cncn2)n1C 1400158 URVHJXYISHLNIR-UHFFFAOYSA-N 296.356 0.455 0 40 CCAB O=C(c1ccc(=O)[nH]c1)N1CCN(c2ncccn2)CC1 12551967 UGSXTAZYZUMTNP-UHFFFAOYSA-N 285.307 0.127 0 40 CCAB CN1C(=O)C(=C2C(=O)N(C)c3ccccc32)C(=O)N(C)C1=O 409119955 RHZRNGJCAXWGTC-UHFFFAOYSA-N 299.286 0.467 0 40 CCAB C[C@H]1CN(C(=O)CSc2n[nH]c(N)n2)C[C@@H](C)O1 12615345 ODCKYHRUPCXZEA-KNVOCYPGSA-N 271.346 0.115 0 40 CCAB CC(C)Oc1ccc(CNC(=O)[C@@H]2CCC(=O)N2)cn1 48277999 BBFMFXHTAOHUOH-NSHDSACASA-N 277.324 0.764 0 40 CCAB CNC(=O)NC(=O)CCSc1nnc(CSC)o1 48341703 HCJFSJPPALKAQU-UHFFFAOYSA-N 290.370 0.870 0 40 CCAB NC(=O)NC(=O)CSc1nc2ccccc2[nH]1 12933270 BCWMWAYCSLLIHU-UHFFFAOYSA-N 250.283 0.850 0 40 CCAB NC(=O)NC(=O)CCN1CCCN(c2nccs2)CC1 49126328 HDXBTAOIMQXQIZ-UHFFFAOYSA-N 297.384 0.240 0 40 CCAB CN(C)c1nc(N)nc(COc2ccccc2C(N)=O)n1 16335645 HYQLSGDECKSOMS-UHFFFAOYSA-N 288.311 0.198 0 40 CCAB CC(C)[C@@H](CNC(=O)Cn1cccn1)N1CCOCC1 65412528 GIVPOGWSJNERKY-CYBMUJFWSA-N 280.372 0.356 0 40 CCAB CCCn1nnnc1CN1C(=O)N[C@@](CC)(C(C)C)C1=O 69627296 KGQBMMOMGQVQJK-ZDUSSCGKSA-N 294.359 0.940 0 40 CCAB NC(=O)CN1CCCN(C(=O)/C=C/c2ccccc2)CC1 69617529 SHDAGVSKLRPKIL-BQYQJAHWSA-N 287.363 0.719 0 40 CCAB CCc1nc2n(n1)C[C@H](NCc1nnc(CC)o1)CC2 69875870 RQSCMKVMPXLTMV-SECBINFHSA-N 276.344 0.891 0 40 CCAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)NCCn1cccn1 69928911 JLWFOPXVRYFSQF-LLVKDONJSA-N 290.371 0.850 0 40 CCAB N[C@@H](Cc1c[nH]cn1)C(=O)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 71777170 WGLDKDSFDZFSAV-DKUYFVBVSA-N 274.368 0.784 0 40 CCAB C[C@@H](O)CN1CCN(Cc2nnc(C3CC3)o2)C[C@H]1C 71864595 LIJLLENRCHPPQX-GHMZBOCLSA-N 280.372 0.834 0 40 CCAB Cc1nnc2n1CCN(C[C@H](O)COCc1ccco1)C2 72253942 GDXGSDLNHYZGCL-LBPRGKRZSA-N 292.339 0.573 0 40 CCAB O=C(c1cnccn1)N1CCC[C@H](n2cncn2)C1 72272174 MMNNVVJQZULSQT-JTQLQIEISA-N 258.285 0.545 0 40 CCAB CCN(CC)[C@H]1CCN(C(=O)CCc2nncn2C)C1 97642059 SCMOFWMKXQRMGA-LBPRGKRZSA-N 279.388 0.690 0 40 CCAB COCCc1cc(NC(=O)NC[C@H]2CCCO2)n(C)n1 95425720 HFKMKXSSJCQEGX-LLVKDONJSA-N 282.344 0.910 0 40 CCAB CCOC1CCN(C(=O)CN(C)c2cnccn2)CC1 84801096 GXZGPSVYJPIHHW-UHFFFAOYSA-N 278.356 0.940 0 40 CCAB CCOc1ccc(CNC(=O)C(=O)N[C@H](CC)CO)cc1 408708327 XRKQJNQDNUSIRV-GFCCVEGCSA-N 294.351 0.589 0 40 CCAB O=C(O)[C@@H]1CCCCN1S(=O)(=O)c1cnc[nH]1 70415419 YUFHCGMVERSCQU-ZETCQYMHSA-N 259.287 0.038 0 40 CCAB COc1cc(N2CCN(C3CCOCC3)CC2)ncn1 126241512 VLRZYYMQYUDFGH-UHFFFAOYSA-N 278.356 0.786 0 40 CCAB COC(=O)C(=Cc1ccccc1OCC(=O)O)C(=O)OC 409053860 DBRNVKLEAVBHQO-UHFFFAOYSA-N 294.259 0.879 0 40 CCAB Nc1nc([C@H]2CCCN2C(=O)CO)cc(C(F)(F)F)n1 72380938 VKDNXNLGSXFDCI-SSDOTTSWSA-N 290.245 0.733 0 40 CCAB CCC[C@H](C(=O)O)N(C(=O)CC)[C@@H]1CCS(=O)(=O)C1 217351525 OMRSJZCPVGYULS-NXEZZACHSA-N 291.369 0.665 0 40 CCAB O=C(Nc1nc[nH]n1)c1cc(-n2cnnn2)ccc1F 79481706 NFCUGINTGVIWOC-UHFFFAOYSA-N 274.219 0.172 0 40 CCAB Cc1cc(=O)[nH]c([C@H]2CCCN(C(=O)c3cnccn3)C2)n1 72363969 ONZPMPMXQJZQTB-NSHDSACASA-N 299.334 0.888 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](CO)[C@@H]1c1ccc2c(c1)OCO2 218135888 VWTSPLBFTNYQJR-ZHAHWJHGSA-N 270.306 0.534 0 40 CCAB CC(C)NS(=O)(=O)c1ccc(NC(N)=O)cc1 72595201 GTRFYYQXTKXOMP-UHFFFAOYSA-N 257.315 0.864 0 40 CCAB O=C(NCc1n[nH]c(=O)c2ccccc12)c1ccno1 44059451 OXIQHWSPTOVTTH-UHFFFAOYSA-N 270.248 0.841 0 40 CCAB COC(=O)[C@H](Cc1cn(C)nn1)NC(=O)OC(C)(C)C 83317405 PDPYKUKNSSUZEC-VIFPVBQESA-N 284.316 0.424 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1 96066075 OQOALPBKHNJQOC-QJPTWQEYSA-N 276.340 0.549 0 40 CCAB NC(=O)N1Cc2nccn2C[C@@H](Cn2cccn2)C1 96067076 BSOHWXKIYRTRTR-SNVBAGLBSA-N 260.301 0.290 0 40 CCAB O=C(COc1ccccc1)N[C@H]1CCc2n[nH]c(=O)cc2C1 238847899 ITLROKMYIKJHBZ-LBPRGKRZSA-N 299.330 0.822 0 40 CCAB C[C@H]1N(C)C(=O)COC12CCN(Cc1nccn1C)CC2 96201500 FMWXIEKDKXLVCX-GFCCVEGCSA-N 292.383 0.632 0 40 CCAB Cc1cccc(NC(=O)C(=O)NCc2nc(C)no2)c1 95399159 YQVLEQUFDKHRBK-UHFFFAOYSA-N 274.280 0.941 0 40 CCAB O=C(N[C@@H]1CCc2[nH]c(=O)ccc2C1)c1ccc[nH]1 96067535 CGRCPXUTOPRUNV-SNVBAGLBSA-N 257.293 0.990 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2ncccc2C)CCO1 257261816 LIXGVOSIHBKTLB-AWEZNQCLSA-N 277.324 0.367 0 40 CCAB CC(=O)N1CCN(CCCc2ccccc2)C[C@H]1C(N)=O 257281707 OQPAOBARNINFEJ-HNNXBMFYSA-N 289.379 0.637 0 40 CCAB C[C@H](Cc1ccoc1)NS(=O)(=O)c1cnn(C)c1 84952606 MSPRYHXXIOTDOX-SECBINFHSA-N 269.326 0.923 0 40 CCAB Cc1nc2n(n1)CCC[C@H]2NC(=O)[C@H]1CC(F)(F)CN1 263262218 RCWFNMSLHDNKCO-RKDXNWHRSA-N 285.298 0.535 0 40 CCAB Cc1nccc(O[C@H]2CCN(C(=O)Cn3cccn3)C2)n1 585147165 RTLGXLCHWUQEMW-LBPRGKRZSA-N 287.323 0.661 0 40 CCAB C[C@@H]1CCCC[C@@H]1OCCN1CCN(CC(N)=O)CC1 46054736 XVZCOVYACBUQPY-KGLIPLIRSA-N 283.416 0.685 0 40 CCAB C[C@@H](C(F)(F)F)S(=O)(=O)N[C@@H]1CCCn2ncnc21 97115518 AUTXFQJXQVKNHH-NKWVEPMBSA-N 298.290 0.983 0 40 CCAB NCC(=O)N(C[C@H]1COc2ccccc2O1)C1CC1 79421463 QEKMLNOFSLUDAY-NSHDSACASA-N 262.309 0.776 0 40 CCAB CNC(=O)c1ccc(N(C)CC2(O)CCCC2)nn1 95978598 KCXPBXCZYLIYLI-UHFFFAOYSA-N 264.329 0.578 0 40 CCAB CSc1nnc(CNC(=O)N2CCCC2)n1C 5001684 UFGHYBZFXXVSQS-UHFFFAOYSA-N 255.347 0.842 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 18255502 NCCNODYUTCPTTK-LFSVMHDDSA-N 285.255 0.858 0 40 CCAB Cc1nnc(SCc2cn3ccsc3n2)n(N)c1=O 3242401 XYBLKMSYPQSKEB-UHFFFAOYSA-N 294.365 0.662 0 40 CCAB COC(=O)[C@@H]1C(=O)NCC12CN(C(=O)OC(C)(C)C)C2 1857782884 XVZFOSVHWZMKBK-QMMMGPOBSA-N 284.312 0.143 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)NC1CCCCCC1 38490209 FTWUFDRYEZHJDE-SNVBAGLBSA-N 256.346 0.977 0 40 CCAB O=C(CCNS(=O)(=O)c1cccnc1)N1CCCCC1 40511874 WGQRNCSSMIAOCK-UHFFFAOYSA-N 297.380 0.763 0 40 CCAB CN1C[C@H]2CN(Cc3ccncc3)CC[C@@H]2OCC1=O 2037981157 XERLTJMVWYJBES-KBPBESRZSA-N 275.352 0.761 0 40 CCAB Cc1noc(C)c1CN1C[C@@]2(CNCCOC2)CC1=O 2056226430 RIUGUDSNMYEREC-AWEZNQCLSA-N 279.340 0.630 0 40 CCAB Nn1c(SCC(=O)Nc2ccccc2)nncc1=O 4338032 MDDWQUYWAPXZLZ-UHFFFAOYSA-N 277.309 0.083 0 40 CCAB CC(C)N1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 2055729827 RNJADHMXNXPIEO-JHJVBQTASA-N 268.357 0.753 0 40 CCAB COc1cc(C(=O)N2CCc3ncnc(O)c3CC2)on1 2055773114 YBQZFPADNNKHLT-UHFFFAOYSA-N 290.279 0.420 0 40 CCAB Cc1cc(C(=O)NCc2nc(-c3cc(C)on3)no2)[nH]n1 225813862 JLLQZBWHXHOZAF-UHFFFAOYSA-N 288.267 0.995 0 40 CCAB COC(=O)/C(=C/N)S(=O)(=O)c1ccccc1F 100025959 KGZOTCYVCHHDBX-TWGQIWQCSA-N 259.258 0.573 0 40 CCAB C[C@@H](C(=O)NCCc1ccccc1)S(C)(=O)=O 40105203 GSPUQTOZIMRXAB-JTQLQIEISA-N 255.339 0.778 0 40 CCAB O=C(NCCN1CCOCC1)c1ccc(Cl)o1 40480941 YPZAORGRGTVDGN-UHFFFAOYSA-N 258.705 0.995 0 40 CCAB C[C@H](C(=O)N[C@H]1CCN2CCCC[C@H]12)S(C)(=O)=O 40540980 MKNCEXREFDWOFL-OUAUKWLOSA-N 274.386 0.163 0 40 CCAB CO[C@@]1(C(F)(F)F)NC(=O)/C(=C/C(=O)O)S1 31773311 RIMKXXZGQHQTGG-SKRYNEFJSA-N 257.189 0.680 0 40 CCAB CC(=O)N(CN1C(=O)CC[C@@H]1C(=O)O)c1cccc(O)c1 1650037 KXTBHBYYWXWIGE-GFCCVEGCSA-N 292.291 0.778 0 40 CCAB Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 29389963 LAGNQECGHYBSCQ-SNVBAGLBSA-N 259.265 0.030 0 40 CCAB COC(=O)CNC(=O)Cn1ccc2cccc(OC)c21 32123857 NIOCDLABMYPOEC-UHFFFAOYSA-N 276.292 0.939 0 40 CCAB biogenic Cc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 4985268 QQYMXXVVQCWQJG-UHFFFAOYSA-N 284.319 0.945 0 40 CCAB COc1cccc([C@H]2NC(=O)NC(C)=C2C(N)=O)c1 11859336 SIIUPBGNWOAEIW-LLVKDONJSA-N 261.281 0.808 0 40 CCAB CCNC(=O)C(=O)N[C@H](C)C(=O)Nc1ccc(C)cc1C 32778530 CSKMUZAFVHYCHU-LLVKDONJSA-N 291.351 0.883 0 40 CCAB NS(=O)(=O)c1ccc(OC[C@@H]2CCCN2)cc1 51866021 DJHIUJAQKNPCSU-VIFPVBQESA-N 256.327 0.465 0 40 CCAB O=C(Cn1cnnn1)OCC(=O)c1ccc(Cl)s1 2651467 NTCAQXWBPMZBPU-UHFFFAOYSA-N 286.700 0.814 0 40 CCAB aggregator NC[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2F)CCO1 41161977 NFEABHWVDRGYNH-SECBINFHSA-N 292.307 0.313 0 40 CCAB COCCN(CC(=O)OC)Cc1nc(C)c(C)o1 71907857 UGUXAARVEVFWPK-UHFFFAOYSA-N 256.302 0.913 0 40 CCAB CCCN1C(=O)/C(=C\c2cnn(C)c2)NC1=S 9256335 TXGSNZSMLGHMOT-WEVVVXLNSA-N 250.327 0.888 0 40 CCAB NC(=S)N/N=c1\c(=O)c2cccc3cccc1c32 104099613 RZUVYJOXGYOQIO-PTNGSMBKSA-N 255.302 0.878 0 40 CCAB COC[C@@H](C)NC(=O)CNC(=O)c1ccc2c(c1)OCO2 22624562 LKWXBUHXQGOEDU-SECBINFHSA-N 294.307 0.296 0 40 CCAB Cn1c(S)nnc1CSc1nc(N)cc(N)n1 2710656 BPXHBDQWSIDQQP-UHFFFAOYSA-N 269.359 0.351 0 40 CCAB CC(=O)N1CCN(Cc2nc(-c3cccnc3)no2)CC1 54582731 QNCWLHIVTRZZFT-UHFFFAOYSA-N 287.323 0.796 0 40 CCAB C[C@@H](OCC(F)(F)F)C(=O)NCCN1CCOCC1 42814663 MNWPGMZLYXOTLH-SECBINFHSA-N 284.278 0.402 0 40 CCAB Cc1cc(N(C)Cc2cnn(C)c2)n2ncnc2n1 24586149 XSEQOJZQJILJFE-UHFFFAOYSA-N 257.301 0.803 0 40 CCAB C[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1c2ccccc2C[C@@H]1C 106914667 NAWGYCWFCUCQGV-KWBADKCTSA-N 296.392 0.974 0 40 CCAB CCCn1nnnc1CN1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 107147157 LPGJORNNBBSYPE-WRWGMCAJSA-N 263.345 0.692 0 40 CCAB COc1c(CNCc2nncn2C)c(C(C)C)nn1C 58392238 PWHIRCGQJFSNBH-UHFFFAOYSA-N 278.360 0.970 0 40 CCAB CSCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1 36383424 RNHBIHUXBRKSHE-UHFFFAOYSA-N 299.440 0.506 0 40 CCAB C[C@@H]1CN(CN2C(=O)N[C@](C)(C3CC3)C2=O)CCO1 36413017 FJEGUOUXGRWAEI-NOZJJQNGSA-N 267.329 0.385 0 40 CCAB CCn1cc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)nc1C 62132749 RLMSIKACCPQTNI-SECBINFHSA-N 287.341 0.307 0 40 CCAB O=C(CCN1CCC(c2ccn[nH]2)CC1)N1CCOCC1 65502777 ZCZQIHUHCCMRPY-UHFFFAOYSA-N 292.383 0.838 0 40 CCAB Cc1nnc(CN(C)CC(=O)NCC(F)(F)F)n1C 48575261 XREXEWMCLHKZHT-UHFFFAOYSA-N 279.266 0.234 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)Nc1ccccn1 13322458 ZBYATZMLXYJMGI-UHFFFAOYSA-N 252.299 0.924 0 40 CCAB COc1cc(C(=O)N2CCOCC2)cc2c1OCCO2 14110869 YADQIFSGKKSKOL-UHFFFAOYSA-N 279.292 0.939 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2ccoc2C)C1 92570202 TYUCWDDBBRAURZ-SNVBAGLBSA-N 286.353 0.742 0 40 CCAB CCOCC[C@@H]1CCOC12CN(C(=O)COC)C2 306127571 GCJNYAMELFPVOQ-LLVKDONJSA-N 257.330 0.677 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)N=c1cc[nH]cc1 409375898 QOQCRGFVLWAJEO-BIAAXOCRSA-N 274.276 0.486 0 40 CCAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)NC1CC1 7046685 PVWUYAQPTSXERZ-UHFFFAOYSA-N 264.325 0.974 0 40 CCAB COc1ccc(CNC(=S)N2CCNC(=O)C2)cc1 7661797 OIFJINNISSACJE-UHFFFAOYSA-N 279.365 0.502 0 40 CCAB Cn1cc(C(=O)N[C@H]2CCCN(c3cccnc3)C2=O)cn1 96010894 ILCRILBTAUTUAY-ZDUSSCGKSA-N 299.334 0.741 0 40 CCAB COCCS(=O)(=O)N1CCC[C@@H]1Cn1ccnc1 76050112 CTUNWAUKXVWDKQ-LLVKDONJSA-N 273.358 0.324 0 40 CCAB NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 19861976 WBKSJQYYEQCTGD-LLVKDONJSA-N 250.298 0.747 0 40 CCAB O=C(Nc1nc(CC(=O)N2CCOCC2)cs1)C1CC1 9815764 PVSIMHIJSRJJEF-UHFFFAOYSA-N 295.364 0.893 0 40 CCAB Cc1nc(CC(=O)N(C)CC(C)(CO)CO)c(C)s1 97079722 XACNPVCSBBEFQS-UHFFFAOYSA-N 286.397 0.752 0 40 CCAB COC(=O)[C@H](NS(=O)(=O)c1cccnc1)C(C)(C)C 78806186 CTEGPJRJGMKJBV-JTQLQIEISA-N 286.353 0.948 0 40 CCAB C[C@@]1([C@@H]2CCCN(CC(F)(F)F)C2)NC(=O)NC1=O 72300762 MEXWNIYZPVZHFM-XCBNKYQSSA-N 279.262 0.859 0 40 CCAB COCCN(C)S(=O)(=O)N[C@H]1CN(C(C)C)C[C@H]1C 84714565 YCCYOZIBQIOXJZ-NEPJUHHUSA-N 293.433 0.128 0 40 CCAB COC(=O)[C@H]1CN(Cc2cnn(C)c2)C[C@@H](C)O1 95965854 RJKABVYFYGFKPE-MWLCHTKSSA-N 253.302 0.182 0 40 CCAB C[C@@H](CNC(=O)Cn1ncc2ccccc21)C(=O)O 95970593 DODYQRYXOSAVCK-VIFPVBQESA-N 261.281 0.873 0 40 CCAB Cc1nn(C[C@H]2N[C@@H](C(=O)O)CS2)c(C)c1C 34926138 UAUAVBQOKJUJJL-ZJUUUORDSA-N 255.343 0.924 0 40 CCAB OCCN1CCO[C@@H](COc2cccc(F)c2)C1 217486754 KKBKYHRFOQEGSA-CYBMUJFWSA-N 255.289 0.898 0 40 CCAB CC[C@@H]1CN(C(=O)NCCOCCOC)C[C@H](C)O1 78925219 BULJWOWMTLLMAG-NWDGAFQWSA-N 274.361 0.858 0 40 CCAB Cc1ccccc1OCC(=O)N1C[C@@H]2C[C@H]1C(=O)O2 75162324 KGZARMMZBDDYTI-QWRGUYRKSA-N 261.277 0.900 0 40 CCAB O=C(Cn1cccc1)N1CC[C@H](Oc2cnccn2)C1 225795000 JUHLWCBCUCBQAT-LBPRGKRZSA-N 272.308 0.958 0 40 CCAB O=S(=O)(Nc1nnc[nH]1)c1cc(F)ccc1F 61844999 MTJMRBPYRVZMKZ-UHFFFAOYSA-N 260.225 0.884 0 40 CCAB CN1C(=O)[C@]2(c3ccccc31)[C@H](C(N)=O)C[C@@H]1CCCN12 49543680 BSZVOFWWAHKTEA-PKWAYOAASA-N 285.347 0.828 0 40 CCAB biogenic CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccccc1C 96522007 DZTVACCYARMRTN-NWDGAFQWSA-N 258.339 0.824 0 40 CCAB O=C(O)[C@H]1CCN(c2nc3ccccc3c(=O)[nH]2)C1 96515905 ZEBNJDINZGWKDF-QMMMGPOBSA-N 259.265 0.834 0 40 CCAB COCCN1CC[C@]2(COCc3cnc(N(C)C)nc32)C1 96244022 UORJYLSEZWVNBG-OAHLLOKOSA-N 292.383 0.663 0 40 CCAB COC(=O)c1ccc(CN2CC[C@](F)(C(=O)OC)C2)nc1 253417414 DFPTVARLYBSHQQ-CQSZACIVSA-N 296.298 0.955 0 40 CCAB Cc1nn(C)c(F)c1CNc1cnn(CCO)c1 256053540 RVOXLZMSIQRUJQ-UHFFFAOYSA-N 253.281 0.669 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2c(C)noc2C)C1 257300998 RWMMYRIWCCIOHV-NSHDSACASA-N 294.355 0.041 0 40 CCAB CN1CCN(S(=O)(=O)N(C)C)C[C@@H]1Cc1ccccc1 252496714 PPPMEPLTGJJGDI-AWEZNQCLSA-N 297.424 0.652 0 40 CCAB C[C@H](CNC(=O)c1cnn(CC2CC2)c1)C(=O)O 630137011 KCJPLDVVCWBWOI-MRVPVSSYSA-N 251.286 0.744 0 40 CCAB CO[C@@]1(CCC(N)=O)CCCN(C(=O)c2cnn(C)c2)C1 585275550 GFHQPTAPOPKPGP-CQSZACIVSA-N 294.355 0.307 0 40 CCAB CN1C[C@@H](NS(=O)(=O)Cc2cccc(F)c2)CC1=O 75158400 SBNFHDJCBAUSOM-NSHDSACASA-N 286.328 0.476 0 40 CCAB C[C@H](CN)CCCNCC(O)CNCCC[C@H](C)CN 87489455 YKYOJXILWUKSDW-KBPBESRZSA-N 288.480 0.277 0 40 CCAB CC[C@H](C)[C@H](Nc1cnn(C)c(=O)c1Cl)C(N)=O 95975046 KUMMGIHZYGFHDR-RCOVLWMOSA-N 272.736 0.746 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/c2ccc(O)cc2)C1=O 5018731 VZFQSPRBTVVHHE-WEVVVXLNSA-N 262.221 0.370 0 40 CCAB CC1(C)OC[C@@H]2O[C@]3(CO)OC(C)(C)O[C@H]3[C@H]2O1 253598883 GQXSDDHYUVYJCQ-PHGLEFOZSA-N 260.286 0.377 0 40 CCAB O=C(Cn1cnnn1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 19375803 QUFWTVUZRKZRDD-GFCCVEGCSA-N 297.322 0.913 0 40 CCAB CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1 11695749 LJWKFYOODNSGFS-UHFFFAOYSA-N 293.415 0.893 0 40 CCAB NC(=O)[C@]1(F)CCN(c2cc(-n3ccnc3)ncn2)C1 1888854588 DPASRRFSEXEMHN-LBPRGKRZSA-N 276.275 0.066 0 40 CCAB Cc1nnc(N2CC(NC(=O)NC3CCOCC3)C2)s1 1889096375 UAEKUPPJXCBCGK-UHFFFAOYSA-N 297.384 0.513 0 40 CCAB COc1ccnc(N2CC[C@@H](N(C)C(C)=O)C2)n1 1062862331 UMDBZEWBIOAQNY-SNVBAGLBSA-N 250.302 0.542 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCN(c2ccc(F)cc2)CC1 7600500 KXZXOLLVZIYKQO-JTQLQIEISA-N 294.330 0.531 0 40 CCAB O=C1CC2(CCN(C(=O)c3ncc(Cl)cn3)CC2)CN1 1445056527 RYPPRJNJEVVNBS-UHFFFAOYSA-N 294.742 0.872 0 40 CCAB COc1nn(C)c2c1CCN(C(=O)c1cc[nH]n1)CC2 1565555362 YNFGWZOLYWGHMI-UHFFFAOYSA-N 275.312 0.393 0 40 CCAB O=C1O[C@H]2C[C@H]1N(C(=O)c1ccc3c(c1)OCO3)C2 101452920 GPNKTCQRRYLHFR-DTWKUNHWSA-N 261.233 0.555 0 40 CCAB Cc1ccc(=O)n(CC2CN(c3ncncc3F)C2)n1 585602853 BEJXKEGWUSAWKL-UHFFFAOYSA-N 275.287 0.617 0 40 CCAB CON(C)C(=O)[C@H]1CC[C@H](C(F)(F)F)NC1=O 30671943 URUAZNKBCWLSEV-NTSWFWBYSA-N 254.208 0.463 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)Cn2ccc(=O)n(C)c2=O)C1 40513918 HXDYFAMZLZCNIW-PHIMTYICSA-N 279.340 0.052 0 40 CCAB O=C(O)CCN[C@H](Cc1ccc(O)cc1)C(=O)O 2044476 HBCGNMUCIARHNI-SNVBAGLBSA-N 253.254 0.452 0 40 CCAB CN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1 2961187 VCXQRSLROLVMPP-UHFFFAOYSA-N 292.383 0.794 0 40 CCAB CCOC(=O)c1cn2nc(OS(C)(=O)=O)cc2nc1C 3017172 XBGDIIOVOQUKKE-UHFFFAOYSA-N 299.308 0.553 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc(F)cc1 100187986 PTRCHJYTVZWXFU-JUFZMCDQSA-N 289.262 0.631 0 40 CCAB Cc1[nH]c(=O)n(C2CCCCC2)c(=O)c1CC(=O)O 20156463 LEFCXGPZZOMMSG-UHFFFAOYSA-N 266.297 0.977 0 40 CCAB CNC(=O)[C@H]1CCC[C@]12CCN(S(C)(=O)=O)C2 108531054 QIABZXMMJCGBDT-MWLCHTKSSA-N 260.359 0.184 0 40 CCAB CN(C)S(=O)(=O)CCCn1cc(Cl)cn1 105394068 UWOGBRDNCSQRIX-UHFFFAOYSA-N 251.739 0.818 0 40 CCAB CN1C[C@@H](C(=O)N2CCC[C@H](CCC(=O)O)C2)CC1=O 43584076 VUNSYVFJJNLIRD-MNOVXSKESA-N 282.340 0.568 0 40 CCAB NC(=O)c1nc(Cn2cc(Br)cn2)no1 21451239 MYYOOFUQTLLNCC-UHFFFAOYSA-N 272.062 0.176 0 40 CCAB Cn1ccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)n1 26405836 ISLRSRMBWUWCEB-PRHODGIISA-N 280.353 0.813 0 40 CCAB C[C@H](C(=O)NC1CCCC1)N1CCN(CCC(=O)O)CC1 35687297 GMAAXOBBQMWPMZ-GFCCVEGCSA-N 297.399 0.526 0 40 CCAB CC[C@H]1CN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CCO1 44866961 UBLYIQSJQWNAAH-QWRGUYRKSA-N 290.385 0.048 0 40 CCAB CCNC(=O)CN1CCN(C(=O)N2CCCCC2)CC1 58202680 CFOWPDUIUNPYOD-UHFFFAOYSA-N 282.388 0.346 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)Nc1ccccn1 44969843 UMPGRIKWEIDVDU-NSHDSACASA-N 264.329 0.924 0 40 CCAB O=C(CCn1cncn1)N(C[C@@H]1CCOC1)C1CC1 44940969 LOOHXQCBUBGKSG-NSHDSACASA-N 264.329 0.696 0 40 CCAB O=C1C[C@@H](N2CCOCC2)C(=O)N1c1ccc(F)cc1F 12956461 YMZBBWKHNAYZBO-GFCCVEGCSA-N 296.273 0.929 0 40 CCAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1 13637352 FRWZAXMXHLMKMU-UHFFFAOYSA-N 259.221 0.751 0 40 CCAB N[C@@H]1CC[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 91544579 PWJMMHADEKKKLT-UONOGXRCSA-N 288.395 0.853 0 40 CCAB O=C1OCC[C@@H]1Sc1nnnn1-c1ccc(O)cc1 5053691 XHLDHMHPJKXEES-VIFPVBQESA-N 278.293 0.776 0 40 CCAB CNC(=S)N1CCN(S(=O)(=O)c2ccccc2)CC1 6334663 FYQBTFZQMPLBGI-UHFFFAOYSA-N 299.421 0.497 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCN(C[C@@H](C)O)CC2)on1 65493760 VVSKYRCDRQFMTA-VXGBXAGGSA-N 296.371 0.308 0 40 CCAB CC(=O)c1ccc(N2CCN(S(N)(=O)=O)CC2)cc1 65429342 HULXZSMRPQSDSY-UHFFFAOYSA-N 283.353 0.215 0 40 CCAB Cc1nc(N(C)C)sc1C(=O)N1CCNCC1 82655269 VBZLOJYLEJTFNB-UHFFFAOYSA-N 254.359 0.563 0 40 CCAB CC(C)CNC(=O)COC(=O)c1ccc[nH]c1=O 15481533 KGHXIDHFEONBGE-UHFFFAOYSA-N 252.270 0.304 0 40 CCAB Cc1ccc([C@]2(C)NC(=O)N(CCC(N)=O)C2=O)cc1 7200973 GSJVMGBMKDWQHQ-AWEZNQCLSA-N 275.308 0.637 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Sc1n[nH]c(=O)n1C1CC1 18973902 PCQPVLQPJNZZTL-LURJTMIESA-N 299.356 0.233 0 40 CCAB Cn1cnc2c1CCN(C[C@@H](O)Cn1cccn1)C2 71878939 VZQJOIZMWUSXNQ-LLVKDONJSA-N 261.329 0.036 0 40 CCAB CC(C)[C@H](Nc1ncccn1)C(=O)N1CCOCC1 95421438 KJYLNNGKBWQXKN-NSHDSACASA-N 264.329 0.772 0 40 CCAB CCc1c(C(=O)N2CCC[C@@H](NC(C)=O)C2)cnn1C 95950680 XWRMCMDFIUDZBL-LLVKDONJSA-N 278.356 0.723 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CSc2ccccc21 75093071 QFEXAMNTIUOLNV-QMMMGPOBSA-N 276.321 0.604 0 40 CCAB Cc1cc(=O)c(OCC(=O)NCc2ccncc2)cn1C 79482395 LLCPVEZOKOZVNF-UHFFFAOYSA-N 287.319 0.784 0 40 CCAB NC(=O)[C@H]1CCCN([C@@H](C(N)=O)c2ccccc2)C1 25316618 OCQMRLPLWZYWFV-NWDGAFQWSA-N 261.325 0.410 0 40 CCAB COCc1ccccc1CNC(=O)[C@@H]1CNCCO1 43709315 IMSWHALQCOUINT-ZDUSSCGKSA-N 264.325 0.438 0 40 CCAB NC(=O)CCn1nc(C(F)(F)F)c2cccn2c1=O 72346581 LYWVXXPIJHGPJZ-UHFFFAOYSA-N 274.202 0.390 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)O 218530535 MJMSROPJBIXBPJ-QXEWZRGKSA-N 289.740 0.633 0 40 CCAB CN(C(=O)OC(C)(C)C)C1CCN(C(=O)CN)CC1 79409057 RUVJMGAMPGMSSW-UHFFFAOYSA-N 271.361 0.803 0 40 CCAB CNC(=O)N1CCN(CCN2[C@@H](C)CC[C@@H]2C)CC1 89922785 SZNJAGRKIQRWKP-STQMWFEESA-N 268.405 0.816 0 40 CCAB C[C@H]1OCC[C@@H]1S(=O)(=O)NCCc1ccco1 195574603 HNZRQTUCKDJAQI-KOLCDFICSA-N 259.327 0.919 0 40 CCAB CCN(CC)C[C@@H]1OC[C@H](NC(=O)c2cccs2)[C@H]1O 514288379 BVCPNTAAOBPGML-GMXVVIOVSA-N 298.408 0.948 0 40 CCAB biogenic,in-vitro CCOCc1nnc2n1CCN(c1ccc(C)nn1)CC2 96259194 DZILGSQGLBHXLH-UHFFFAOYSA-N 288.355 0.976 0 40 CCAB CN(C)CC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 96244796 LZSQITIETFKUIH-HNNXBMFYSA-N 273.336 0.670 0 40 CCAB CCOc1cncc(N[C@@H]2CCC(=O)N(C)C2)n1 96480588 FHMTXHGOGIEBFX-SECBINFHSA-N 250.302 0.908 0 40 CCAB C[C@H]1C[C@@H]1C(=O)N1CCN(c2ccnc(N(C)C)n2)CC1 96416568 HFXDRVLHXNLRTC-RYUDHWBXSA-N 289.383 0.847 0 40 CCAB O=C(O)c1nc(-n2cnnn2)ccc1Br 96529937 RLYIBXWZTSMWIY-UHFFFAOYSA-N 270.046 0.518 0 40 CCAB O=C(c1cnccn1)N1CCC[C@H]1c1ccnc(O)n1 257253281 JYGCWRQIAPTTNI-NSHDSACASA-N 271.280 0.950 0 40 CCAB O=C(O)CCC(=O)N1CCO[C@H](CCc2ccncn2)C1 257203356 APQDFNUUYUPWLM-GFCCVEGCSA-N 293.323 0.501 0 40 CCAB NC(=O)CN1CCC[C@@](O)(COc2ccc(F)cc2)CC1 257246881 IWGPYBIQORXFCJ-HNNXBMFYSA-N 296.342 0.907 0 40 CCAB COc1cccc(C(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)c1 257332385 XXCDKJBCXIYLLO-JHJVBQTASA-N 265.309 0.963 0 40 CCAB NCCC(=O)NC[C@@H]1CCCCN1Cc1cc[nH]n1 261677455 ABUGAVAQXFGNMR-LBPRGKRZSA-N 265.361 0.229 0 40 CCAB O=C(c1ccoc1)N1CC[C@H](N2C(=O)CNC2=O)C1 575605652 LZAUHYPDWFZCGJ-VIFPVBQESA-N 263.253 0.046 0 40 CCAB NC(=O)c1ccc(Cl)cc1OCC(=O)N1CCOCC1 49470072 OACCFNRPZYYERD-UHFFFAOYSA-N 298.726 0.677 0 40 CCAB COc1ccc(CC(=O)N[C@]2(C(=O)O)CCOC2)cc1F 85851179 UZKBGJQZWPPEPQ-CQSZACIVSA-N 297.282 0.737 0 40 CCAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC[C@@H](C)O 97230528 GJFLSRWUYNQYLW-DOMZBBRYSA-N 292.379 0.867 0 40 CCAB CCOCC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69952095 NFHFQSRWVSLXQD-GFCCVEGCSA-N 272.389 0.574 0 40 CCAB CC1(C)C[C@@H](NCCN2CCCS2(=O)=O)C(C)(C)O1 89519510 YLTXHAQHTIBFTI-LLVKDONJSA-N 290.429 0.958 0 40 CCAB Clc1nc2[nH][nH]cc-2c(=N[C@@H]2CCCNC2)n1 604220546 NMKMFBGOKXZDGG-ZCFIWIBFSA-N 252.709 0.544 0 40 CCAB COC(=O)CN1C(=O)N[C@@](C)(c2cccs2)C1=O 19460089 JFQHUNHPIGPVIO-NSHDSACASA-N 268.294 0.688 0 40 CCAB O=C1C[C@H]2[C@H]1[C@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 5411827 SKOGYCZZFPFRIW-CZXHOFHRSA-N 295.298 0.672 0 40 CCAB CCOC(=O)/C=C1/C(=O)O[C@H]2[C@H]1O[C@H]1OC(C)(C)O[C@@H]12 5760642 YUHYWSBJVSCCJM-JVJMVUEISA-N 284.264 0.278 0 40 CCAB CCOC(=O)[C@H](Cc1ccc(O)c(C=O)c1)NC(C)=O 5833061 ALJORACUFOPPRC-LBPRGKRZSA-N 279.292 0.815 0 40 CCAB COC(=O)c1cc(C[C@H]2CNCC[C@H]2CC(=O)O)no1 15673456 GVPWOPZPHWNMTC-IUCAKERBSA-N 282.296 0.704 0 40 CCAB biogenic,in-vitro CN(C)C1=N[C@@](NC(C)(C)C)(N(C)C)OC(N(C)C)=N1 19327980 XKOXPUJGJZLNQE-CYBMUJFWSA-N 284.408 0.413 0 40 CCAB CCS(=O)(=O)N1CC[C@@H](c2nccc(C)n2)C1 205692014 GKIQZOKBSWXURX-SNVBAGLBSA-N 255.343 0.924 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC1(C(=O)O)CCCC1 36947362 KTWHCWMXWNQQMX-UHFFFAOYSA-N 288.325 0.967 0 40 CCAB in-vitro COC1(CNC(=O)C(=O)NC(C)(C)C)CCSCC1 253395285 BTIPWWOYUJPMNW-UHFFFAOYSA-N 288.413 0.930 0 40 CCAB COCCN1C[C@H]2CCN(C(=O)Cc3ccccn3)[C@H]2C1 1565544348 FLJGVBCVOJMUOD-HIFRSBDPSA-N 289.379 0.803 0 40 CCAB O=C(C1CC(O)C1)N1C[C@H]2CN(c3ccoc3)C(=O)[C@H]2C1 1565547998 WBIXTRNGWGTZSQ-MZYPSXCRSA-N 290.319 0.472 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)c3cc[nH]n3)C[C@@H]21 1565550284 XQUHUXKVSBTFRZ-RYUDHWBXSA-N 264.329 0.343 0 40 CCAB Cn1cc(C(=O)NC[C@](C)(O)Cc2ccsc2)nn1 618256077 CRKPMAPMVIHFDS-GFCCVEGCSA-N 280.353 0.600 0 40 CCAB NCCS(=O)(=O)NC12CC3CC(CC(C3)C1)C2 19273458 MZOIEBBDMQFNKN-UHFFFAOYSA-N 258.387 0.833 0 40 CCAB C[C@H](C(=O)O)N1CCN(C(=O)c2ccccc2)CC1 20180649 HZJGKMJTEFDHCR-LLVKDONJSA-N 262.309 0.918 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)c2ccoc2)cc1 40216070 GUZFEBOTSOMIND-UHFFFAOYSA-N 280.305 0.857 0 40 CCAB O=C(Cn1cccn1)NC1(C(=O)O)CCCCC1 20259715 PMKNGQYLFPPFSX-UHFFFAOYSA-N 251.286 0.787 0 40 CCAB CC(C)[C@H](NC(N)=O)C(=O)NCCOCC(F)(F)F 68012080 JSEKRFBLOWODCF-ZETCQYMHSA-N 285.266 0.374 0 40 CCAB CCn1cc(Br)c(C(=O)N2CCNCC2)n1 2578512 GDIMSNRZHUDRQY-UHFFFAOYSA-N 287.161 0.711 0 40 CCAB CCOC(=O)[C@@]1(C)CC[C@@H](C(C(=O)O)C(=O)O)CC1=O 1620200 JTTWLPOOGLEEKF-UHLUBPPHSA-N 286.280 0.710 0 40 CCAB CCCCNC(=O)CN1C(=O)N[C@H](CC(C)C)C1=O 3597052 NTAGFRGQQBNPHZ-SNVBAGLBSA-N 269.345 0.869 0 40 CCAB COc1cccc(-c2nnn(CC(=O)N3CCCC3)n2)c1 416123 OOWNMALVSQPYTJ-UHFFFAOYSA-N 287.323 0.971 0 40 CCAB O=C1O[C@@H]2C[C@@H]1N(C(=O)c1ccc3nsnc3c1)C2 101453289 ZLLLGLCZJSRTOK-XCBNKYQSSA-N 275.289 0.831 0 40 CCAB Cn1ncc2c1C(=O)N[C@@H]1c3ccccc3C(=O)N21 554470 XXJLZRMHXXVJNN-NSHDSACASA-N 254.249 0.823 0 40 CCAB C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(C)CC1 22037910 DQSKDTNOLJCAJR-NSHDSACASA-N 291.351 0.990 0 40 CCAB COc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(C)C3)ccc1O 57531435 XQOCDMXWINIWQR-LBPRGKRZSA-N 289.291 0.481 0 40 CCAB CC1(C)NC(=O)N(CCOC(=O)C2(O)CCCC2)C1=O 61248888 OSSKROVSZNTSMR-UHFFFAOYSA-N 284.312 0.165 0 40 CCAB CCCNC(=O)CNC(=O)c1cc(=O)[nH]c2ccccc12 22692333 JDDUTSXFXRXPBB-UHFFFAOYSA-N 287.319 0.784 0 40 CCAB CCc1noc(CCCC(=O)N[C@H]2CCCCNC2=O)n1 54003400 DIBAJIVJRUHCFC-JTQLQIEISA-N 294.355 0.740 0 40 CCAB Cn1cc(NC(=O)CN2CCCCCC2=O)cn1 47529822 XUKSXJNLUZIPRW-UHFFFAOYSA-N 250.302 0.761 0 40 CCAB C[C@@H]1CN(CCNC(=O)CCc2cnn(C)c2)C[C@@H](C)O1 54842308 MOZMDPMWAACBGJ-CHWSQXEVSA-N 294.399 0.578 0 40 CCAB Cc1cc(C)c2c(NS(C)(=O)=O)nn(C)c2n1 1399369 CMMYGLTVCGHZMN-UHFFFAOYSA-N 254.315 0.957 0 40 CCAB C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)n1cccn1 44697790 RFYXHZCNUCJUTC-ZJUUUORDSA-N 271.342 0.090 0 40 CCAB Cc1cc2n(n1)C[C@@H](CN[C@@H]1CCCN(C)C1)CN2 58300189 YFUXPMHVMYLJNB-QWHCGFSZSA-N 263.389 0.917 0 40 CCAB Cc1ccc(CNC(=O)CS(=O)(=O)CC(=O)O)cc1 2243976 AZIBANNWNVAUBG-UHFFFAOYSA-N 285.321 0.111 0 40 CCAB O=C1CN(C(=O)Cn2ccnc2)c2ccccc2N1 10809498 FMIAWUPATBMTEK-UHFFFAOYSA-N 256.265 0.868 0 40 CCAB Cc1ccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)c(C)c1 12815026 BBSCNEWWHRPSSG-GFCCVEGCSA-N 292.335 0.937 0 40 CCAB Cn1/c(=N\C(=O)C2=NNC(=O)CC2)sc2ccccc21 13145006 UAJGIYCHDCFSON-BUHFOSPRSA-N 288.332 0.933 0 40 CCAB COCC(=O)N[C@H](CC(=O)O)c1ccc(OC)cc1 13187537 ZNYWUICAJPBJJZ-LLVKDONJSA-N 267.281 0.974 0 40 CCAB O=C(Nc1ccncc1)C(=O)N[C@H](CO)Cc1ccccc1 13689006 GHPSWPSLBQESCO-AWEZNQCLSA-N 299.330 0.740 0 40 CCAB CN(C)C(=O)CN(CC(F)(F)F)C(=O)C1CC1 70257008 LWDZMRYLVCDFJP-UHFFFAOYSA-N 252.236 0.876 0 40 CCAB COc1ccc(CC2C(=O)NC(=O)NC2=O)c(OC)c1 4313015 KPUQMTBSQVKNOJ-UHFFFAOYSA-N 278.264 0.229 0 40 CCAB Cc1cnn(C[C@@H](C)NCC(=O)N2CCO[C@H](C)C2)c1 69779141 KSQNKKPTZYCAMQ-CHWSQXEVSA-N 280.372 0.417 0 40 CCAB CS(=O)(=O)CCCc1nnnn1-c1ccccc1 65554505 LAAXRZIQNFDHDM-UHFFFAOYSA-N 266.326 0.640 0 40 CCAB COc1cccc(OCC(=O)NCC(C)(C)C(N)=O)c1 65518131 SMQALUBNRRAHGT-UHFFFAOYSA-N 280.324 0.702 0 40 CCAB C[C@H](O)CN(CC(=O)NC(=O)NC1CC1)c1ccccc1 65614770 XPYMTQPDTKJREU-NSHDSACASA-N 291.351 0.862 0 40 CCAB CN(C)C[C@@H]1CN(CC(=O)N2CCCCC2)CCO1 69818972 APAGOAMTVOFOJR-CYBMUJFWSA-N 269.389 0.261 0 40 CCAB CCN(CC)C(=O)CSc1n[nH]c(=S)n1N 6888328 VGXCLIIWEODMDP-UHFFFAOYSA-N 261.376 0.615 0 40 CCAB Nc1nc(CCCN2C(=O)c3ccccc3C2=O)n[nH]1 15081337 HKEPEZBOYJOMRJ-UHFFFAOYSA-N 271.280 0.616 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CCc2nccs2)CC1 69901525 KNEGQXZLLATNHG-GFCCVEGCSA-N 297.424 0.991 0 40 CCAB O=c1cnc2cc(S(=O)(=O)N3CCCC3)ccc2[nH]1 15829635 CDHDSQIPQBMWMT-UHFFFAOYSA-N 279.321 0.708 0 40 CCAB C/C=C/COC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C 72275611 MIJABYUBHYESCP-ONEGZZNKSA-N 292.295 0.002 0 40 CCAB Cc1cc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)no1 72269046 LUFYEBHJXBSILK-CHWSQXEVSA-N 279.340 0.654 0 40 CCAB Cc1ccc([C@H](C)C(=O)NCCS(N)(=O)=O)s1 84385546 FGKDXASQQMQMDQ-QMMMGPOBSA-N 276.383 0.565 0 40 CCAB O=c1[nH]c(N2CC(O)C2)nc2c1cnn2-c1ccccc1 95398715 OJAPCZRXTFNNKW-UHFFFAOYSA-N 283.291 0.290 0 40 CCAB O=c1c2ccccc2nc2n1[C@H]1CS(=O)(=O)C[C@H]1S2 67334675 VMJFUAZPWDJEIN-VHSXEESVSA-N 294.357 0.840 0 40 CCAB Cn1cc(CNC(=O)c2cnc3sccn3c2=O)cn1 28233079 GSQNQQUNWROGIG-UHFFFAOYSA-N 289.320 0.420 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N(C)[C@@H]1C 71255577 LAYGCYSGPGGRFL-ZNSHCXBVSA-N 285.340 0.637 0 40 CCAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(C)(=O)=O 217896980 QMYLXFDMTWSOQM-UTLUCORTSA-N 261.343 0.752 0 40 CCAB CCCS(=O)(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 74862697 GWIBFQREEKFXDN-VIFPVBQESA-N 262.375 0.715 0 40 CCAB COC[C@@](C)(O)CNS(=O)(=O)c1ccc(F)cc1C 70644063 JISAVOITPWSWBA-LBPRGKRZSA-N 291.344 0.810 0 40 CCAB CCO[C@@H]1C[C@@](O)(CNC(=O)CN(C)C)C1(C)C 191782734 FXZODIFMZOOTHG-ZWNOBZJWSA-N 258.362 0.230 0 40 CCAB CN(C)C(=O)[C@@H]1CC(c2cnc(N(C)C)nc2)=NO1 226080089 QQIPTCVSDFDZHS-JTQLQIEISA-N 263.301 0.124 0 40 CCAB COC(=O)[C@H]1C[C@@H](O)CN1Cc1ccc(C)nc1C 225577354 XAZURIMXDGEBAQ-CHWSQXEVSA-N 264.325 0.807 0 40 CCAB CCOC(=O)[C@H]1CN(c2ccccc2C)C(=O)C(=O)N1 225794345 GLIBLYMDLXYBQT-SNVBAGLBSA-N 276.292 0.390 0 40 CCAB C[C@@H]1CCCN1C(=O)C1=NO[C@@]2(CCCNC2)C1 96157274 XUDAGHOQWKRMMP-MFKMUULPSA-N 251.330 0.896 0 40 CCAB OCCN1CCO[C@H]2[C@@H]1CC[C@@H]2COc1ncccn1 96250111 IFKVWHPOBKNRLY-FRRDWIJNSA-N 279.340 0.327 0 40 CCAB NC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(=O)O 98086252 DTKBVAWIONBXOP-SCSAIBSYSA-N 262.628 0.010 0 40 CCAB CC[C@@H](C)[C@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 96113668 ZOCARLICXBYTSQ-RITPCOANSA-N 264.289 0.846 0 40 CCAB biogenic CCOC(=O)[C@@H](CO)N(c1ccc(C)cc1)[S@@](=O)O 98177429 XCIMQPLJOAYTSM-LLVKDONJSA-N 287.337 0.862 0 40 CCAB CSc1nc(=O)n([C@@H](C)C(C)(C)C)c(=O)n1N 255190093 UYZZTKSODLHKEP-LURJTMIESA-N 258.347 0.448 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)Cc2cn3c(n2)CCCC3)CCO1 652059967 PBOLCSZWMWBOLO-NSHDSACASA-N 293.323 0.074 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)N[C@H]1CCS(=O)(=O)C1 48277919 RIKAHBJVJGKDFH-UWVGGRQHSA-N 286.353 0.697 0 40 CCAB C[C@H](NC[C@@H]1CN(C)CCO1)C(=O)N1CCCCCC1 69585106 DKOAXQBYAZQEAZ-UONOGXRCSA-N 283.416 0.698 0 40 CCAB Cc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1 5018737 HIZIFSFFGXWHJF-UXBLZVDNSA-N 260.249 0.972 0 40 CCAB C[C@H](OC(=O)CCNC(=O)c1ccco1)C(=O)NC1CC1 12811198 KYORRQULNXWHFW-VIFPVBQESA-N 294.307 0.610 0 40 CCAB COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(C)nc21 15778630 IGFCJGZHIHOTST-UHFFFAOYSA-N 299.290 0.525 0 40 CCAB COC(=O)[C@]12C=CC(=O)O[C@@H]1CC1(CC2)OCCO1 16940329 GDLANPQWVNCJED-SKDRFNHKSA-N 268.265 0.554 0 40 CCAB Cc1nccc(O[C@@H]2CCN(C(=O)N3CCOCC3)C2)n1 575613747 SWFTYJUKXPXPIA-GFCCVEGCSA-N 292.339 0.690 0 40 CCAB C[C@@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)NC(N)=O 6422038 RRZBSLKSRVIHNA-RXMQYKEDSA-N 285.687 0.662 0 40 CCAB CC(=O)N1CCN(C(=O)CNC(=O)c2cccs2)CC1 33023650 DXCJFOZPUDBHLB-UHFFFAOYSA-N 295.364 0.169 0 40 CCAB CC[C@@H](C)N(CC(=O)O)CC(=O)N1CCO[C@H](C)C1 37599208 GBYUERRCKUDTMG-GHMZBOCLSA-N 272.345 0.419 0 40 CCAB COCC(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O 38486383 LDSDKEZIWVSWJV-UHFFFAOYSA-N 293.323 0.206 0 40 CCAB CN1CCN(CC(=O)NCc2ccc(F)cc2)CC1 22585621 HOMMKMJRHGBYRR-UHFFFAOYSA-N 265.332 0.689 0 40 CCAB Cc1nsc(-c2ccc(N[n+]3cc[n+](C)cc3)nn2)n1 59690448 DVGRWBFDMTVKMW-UHFFFAOYSA-O 287.352 0.291 0 40 CCAB COC(=O)C1=NN[C@@]2(CC(=O)N(c3ccccc3)C2=O)C1 535136 PYFCHCXIYHIHSO-CQSZACIVSA-N 287.275 0.211 0 40 CCAB CCNC(=O)c1ncn2c1CC[C@@H](C(=O)NCC1CC1)C2 2055713870 UBZQPFNVXYJHHP-LLVKDONJSA-N 290.367 0.721 0 40 CCAB CC1(C)OC(=O)N(CCCN2CCOCC2)[C@@]1(C)O 20494760 UQNNLZCIFUCRAD-ZDUSSCGKSA-N 272.345 0.648 0 40 CCAB Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C 807129 LRCHPTXJOIROHM-UHFFFAOYSA-N 297.318 0.684 0 40 CCAB Cn1nc2c(cc1=O)CN(Cc1nc(C3CC3)no1)CC2 76064792 CXTDVJMHXDIVST-UHFFFAOYSA-N 287.323 0.599 0 40 CCAB CN1CCN(C(=S)NC(=O)c2cccnc2)CC1 20027323 RPAHLTLOSBKZGU-UHFFFAOYSA-N 264.354 0.344 0 40 CCAB COc1ccc(S(=O)(=O)NCCNC(C)=O)cc1F 30320612 WOYYJFRCVNWFFQ-UHFFFAOYSA-N 290.316 0.249 0 40 CCAB Nc1ccc2c(c1)C(=O)N([C@@H]1CCCNC1=O)C2=O 50396546 XQCBTIIVRYODOY-SNVBAGLBSA-N 259.265 0.143 0 40 CCAB CCN1CCN(CC[C@@H]2Oc3cccnc3NC2=O)CC1 20218644 XIHIIWHPWUWJKQ-ZDUSSCGKSA-N 290.367 0.809 0 40 CCAB COC(=O)CNC(=O)c1nc(SC)ncc1Cl 128477 FANKGWARRUIZFU-UHFFFAOYSA-N 275.717 0.755 0 40 CCAB Cc1cc(C(=O)N2CCC[C@H]2C(=O)NC2CC2)no1 45750948 OVPDXZUQTXZPIP-NSHDSACASA-N 263.297 0.866 0 40 CCAB CC(=O)N1C(=O)C[C@]23c4ccccc4C(=O)N2CCCN13 1590506 FJFWJCUUVIJTDQ-HNNXBMFYSA-N 285.303 0.695 0 40 CCAB CCCNC(=O)CNS(=O)(=O)c1ccc(C)cc1 3060579 FXLPXKOTJXMIHD-UHFFFAOYSA-N 270.354 0.800 0 40 CCAB C[C@@]1(CO)N[C@H](C(=O)O)C[C@@H]2c3ccccc3N[C@H]21 3847515 VFBFHQPANIJOSR-LEKOTGGOSA-N 262.309 0.762 0 40 CCAB CS(=O)(=O)NCCCNC(=O)NCc1ccccc1 32779556 CHNGQSNJAUGNHY-UHFFFAOYSA-N 285.369 0.425 0 40 CCAB CNC(=O)[C@@H]1CCC[C@@]12CCN(S(C)(=O)=O)C2 108531057 QIABZXMMJCGBDT-ONGXEEELSA-N 260.359 0.184 0 40 CCAB COc1ccnc(N2CCN(c3nc(C)ns3)CC2)n1 71922404 TXJDQLITGRRPOQ-UHFFFAOYSA-N 292.368 0.972 0 40 CCAB COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c1 100179197 UKBDXPSZFQKEHF-CYDGBPFRSA-N 299.282 0.916 0 40 CCAB CC(C)NC(=O)c1cc2c([nH]c1=O)CCC[C@H]2O 9953928 YTLXUJBIOOJBIA-LLVKDONJSA-N 250.298 0.883 0 40 CCAB NCc1cn(C2CCN(Cc3cccnc3N)CC2)nn1 23250327 BRWVSXHLIQRBDA-UHFFFAOYSA-N 287.371 0.551 0 40 CCAB CC(=O)NCCNC(=O)c1cc(-c2ccco2)on1 54455957 CNQJVYBTJZXXHK-UHFFFAOYSA-N 263.253 0.801 0 40 CCAB CN(C)C(=O)[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2 107263175 GKKJEMIALNLLPV-GARJFASQSA-N 280.303 0.298 0 40 CCAB COc1ccc(C(=O)n2c(C)c(CCO)c(=O)n2C)cc1 1390475 XRLBGIOERPNSCQ-UHFFFAOYSA-N 290.319 0.727 0 40 CCAB O=C1CN(C(=O)/C=C/c2ccc3c(c2)OCCO3)CCN1 24769017 HFUSLBTUBCFQSZ-DUXPYHPUSA-N 288.303 0.429 0 40 CCAB COCCCNC(=O)c1cnc2scc(C)n2c1=O 20767546 AEUHGQZTGFTFCU-UHFFFAOYSA-N 281.337 0.831 0 40 CCAB CCOC(=O)CCN(CC(=O)N(C)C)CC1CC1 58162765 DAEBOUROVJUFOU-UHFFFAOYSA-N 256.346 0.740 0 40 CCAB C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1cccnc1 44937251 AZNVSNIMZUHWRN-SECBINFHSA-N 266.326 0.855 0 40 CCAB CCO[C@@H](C)C(=O)NCc1ccnc(N2CCOCC2)c1 44939720 VMBGFRYSADFOAC-LBPRGKRZSA-N 293.367 0.959 0 40 CCAB Cc1ccc(CC(=O)N2CCN([C@@H](C)C(N)=O)CC2)cc1 58407218 XOYRBTOVDJLBMG-ZDUSSCGKSA-N 289.379 0.556 0 40 CCAB CCNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CC 45165131 DVTAVUQIRZRRTN-ZDUSSCGKSA-N 296.392 0.899 0 40 CCAB CC(C)C(=O)NCCNC(=O)N[C@@H](C)Cn1ccnc1 48004381 XODCQOWEKWHFCR-NSHDSACASA-N 281.360 0.343 0 40 CCAB CS(=O)(=O)NCCC(=O)NC1CCCCCC1 49080428 RCLCOKOJUPSWRF-UHFFFAOYSA-N 262.375 0.765 0 40 CCAB Cn1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cn1 49773121 PIRCYLIEGKAPED-UHFFFAOYSA-N 294.380 0.400 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2c[nH]c3ncccc23)C[C@H](C)N1 70076818 QFUJJVBYCWBBSY-UWVGGRQHSA-N 294.380 0.934 0 40 CCAB CC(C)[C@@H](Sc1nccn1C)C(=O)NC(N)=O 5359267 ZTMNXEXJVTZRJF-SSDOTTSWSA-N 256.331 0.732 0 40 CCAB O=C(Cn1cc(Br)ccc1=O)NC1CC1 14736240 ULPCERYXUDQDOP-UHFFFAOYSA-N 271.114 0.889 0 40 CCAB COCCc1noc(CN[C@H](C)Cn2cc(C)cn2)n1 69455531 ACGOTEXSTLIVMI-LLVKDONJSA-N 279.344 0.942 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)CC[C@H]2CCCO2)CC1 71871223 NNKRZHRAHIVTLV-CHWSQXEVSA-N 270.373 0.471 0 40 CCAB C[C@@H](c1cccnc1)N1CCN([C@@H]2CCN(C)C2=O)CC1 76040317 ZKIMIHYUXUUXEH-DZGCQCFKSA-N 288.395 0.991 0 40 CCAB O=C(C[C@H]1CCCO1)N[C@]1(C(=O)O)CCSC1 87208332 CUDMDGBSLBFETE-LDYMZIIASA-N 259.327 0.632 0 40 CCAB CN1CCN(C[C@H](O)CN(C)c2ncccc2F)CC1 97104609 BFAFRAYVNPGDKM-GFCCVEGCSA-N 282.363 0.265 0 40 CCAB CN1CCN(C(=O)c2cc(F)ccc2F)[C@H](CN)C1 95965263 JDPUAEAKGKOGPL-SNVBAGLBSA-N 269.295 0.680 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)CNCCn2cccn2)C1 72267817 WLKWFAOQCWVCCB-STQMWFEESA-N 264.373 0.977 0 40 CCAB Cc1nc(O)cc(C2CCN(CC(N)=O)CC2)n1 72361129 HFWRUDDTZGXDJK-UHFFFAOYSA-N 250.302 0.155 0 40 CCAB COc1ccc(CCC(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)cc1 85469171 WJYKHZHVDJWFHN-VNHYZAJKSA-N 293.363 0.876 0 40 CCAB Cc1nc(S(=O)(=O)Nc2cnc3ccnn3c2)cn1C 225576752 XVUHYTVIOYZABW-UHFFFAOYSA-N 292.324 0.572 0 40 CCAB O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1ccoc1 225804188 BNWOIHPJEBGVGP-UHFFFAOYSA-N 286.247 0.948 0 40 CCAB COc1ccccc1CN1CCN(C(=O)CN)CC1 49854078 QUDGUINCAZVFIF-UHFFFAOYSA-N 263.341 0.298 0 40 CCAB O=C1CC2(CCN(C(=O)C3CCOCC3)CC2)CN1 91409220 XMMMYBJKNNUEQH-UHFFFAOYSA-N 266.341 0.542 0 40 CCAB CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(CC1CC1)C2 514290283 WGAMQWGHCXOVBX-JKSUJKDBSA-N 293.455 0.858 0 40 CCAB biogenic,in-vitro C[C@@H](C(=O)NCC(=O)O)n1nnc(-c2ccccc2)n1 237465253 FGXRLASIINFBLF-QMMMGPOBSA-N 275.268 0.102 0 40 CCAB CCN1CC2(CN(CC(C)C)C[C@H]3C[C@@H](O)CN32)C1 514288505 BMYTVCQLFJUEKD-ZIAGYGMSSA-N 267.417 0.468 0 40 CCAB biogenic,in-vitro CNc1nc([C@H]2CCCN2)nc2c1CCN(C(C)=O)C2 257198052 RJEISTRDJXRCBS-LLVKDONJSA-N 275.356 0.847 0 40 CCAB CN1C(=O)CCC[C@H]2CN(S(=O)(=O)N(C)C)CC[C@H]21 257283010 OWJCQWQILGAHIR-WDEREUQCSA-N 289.401 0.126 0 40 CCAB Cc1c[nH]c([C@@H]2CN(C(=O)c3cncnc3O)CCO2)n1 257224805 FDKOSVJRVFFMCP-JTQLQIEISA-N 289.295 0.427 0 40 CCAB Cc1cn(C)c([C@@H]2CN(C(=O)c3nccn3C)CCO2)n1 257325266 WSEUSGNONOEAQO-NSHDSACASA-N 289.339 0.676 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@@H](Cc2ccn[nH]2)C1 257327732 XCMFUHZGMNDEPG-ZDUSSCGKSA-N 292.383 0.523 0 40 CCAB CCOCC(=O)NC[C@H](O)c1ccc2c(c1)CCN2C 96362128 ATPBZZQBBCBBFO-AWEZNQCLSA-N 278.352 0.865 0 40 CCAB Cc1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1C 15520265 FDWWUZJLTGSKLJ-UHFFFAOYSA-N 273.292 0.792 0 40 CCAB CN1C[C@H](NC(=O)C2=NO[C@H](c3ccccc3)C2)CC1=O 69590970 RWQUAPQFQRKTJG-YPMHNXCESA-N 287.319 0.851 0 40 CCAB C[C@H](NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O 101681258 LOUMEWPLJSHQTK-LJASKYJCSA-N 253.254 0.099 0 40 CCAB Cc1cc(C)nc(N2CCC3(CC2)NC(=O)NC3=O)n1 550830177 AAJQHJHEXKXGAV-UHFFFAOYSA-N 275.312 0.272 0 40 CCAB Cn1cccc1C(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21 89756712 DCFXUYUYGYJVKV-MNOVXSKESA-N 261.325 0.908 0 40 CCAB C[C@H](C(=O)N1CCCCC1)N1CCCS(=O)(=O)CC1 96415673 MRKPBXFGBNGRDR-GFCCVEGCSA-N 288.413 0.508 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)c1cnc(C(C)C)s1 1548448275 YFNZPCNNEMUCET-RKDXNWHRSA-N 269.370 0.983 0 40 CCAB CCOC(=O)[C@@](C)(C(C)=O)c1nc(S)nc(S)n1 5575575 XLZNKCCEYSTCAX-JTQLQIEISA-N 287.366 0.859 0 40 CCAB CCOP(=O)(OCC)[C@H](NC=O)C(=O)N(C)C 5462764 IGPMAPSDGBSZBI-QMMMGPOBSA-N 266.234 0.413 0 40 CCAB O=c1[nH]c(N2CCOCC2)nnc1Cc1ccccc1 5154592 DHSGXMBYKVXVCH-UHFFFAOYSA-N 272.308 0.592 0 40 CCAB Nc1ccc(S(=O)(=O)NCCCC(=O)O)cc1 5590584 PLVIOWGDVCMNAH-UHFFFAOYSA-N 258.299 0.412 0 40 CCAB COc1cccc(C(=O)NCCn2ncccc2=O)c1 11856241 RRJRRKNETBUCNX-UHFFFAOYSA-N 273.292 0.682 0 40 CCAB CCC[C@H]1CN(C(=O)[C@@H](C)N)CCN1CCOC 158142211 CCLRZWXFQFMPBR-NEPJUHHUSA-N 257.378 0.293 0 40 CCAB Cc1ccccc1CNC(=O)CN1CCCC[C@@H]1C(N)=O 9256268 ROARIYYVCAIRIH-CQSZACIVSA-N 289.379 0.951 0 40 CCAB C[C@@H](NC(=O)C1CC1)c1ccc(S(N)(=O)=O)cc1 9884959 KREFDMXZBPXXTR-MRVPVSSYSA-N 268.338 0.921 0 40 CCAB Cc1nsc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1 1889096265 QJNTVJXLSGSODU-JTQLQIEISA-N 282.369 0.674 0 40 CCAB C[C@@H](NC(=O)CCN1C(=O)CCC1=O)[C@@H]1CCCO1 27870812 JMDACGDNUGNZQD-ZJUUUORDSA-N 268.313 0.209 0 40 CCAB Cc1nc(NCCNS(C)(=O)=O)cc(N2CCCC2)n1 36708078 GBOAKKZAEGUVKZ-UHFFFAOYSA-N 299.400 0.346 0 40 CCAB C[C@@H](Cn1c(=O)[nH]c2ccccc2c1=O)N1CCOCC1 40509304 GGUGOAQSWVGIIZ-NSHDSACASA-N 289.335 0.411 0 40 CCAB O=C1C[C@H](c2ccccc2)N2N=C(NC(=O)C3CC3)NC2=N1 1279504 MMOYXLRQHDZVAP-LLVKDONJSA-N 297.318 0.716 0 40 CCAB CS(=O)(=O)Oc1nncc(-c2ccccc2)n1 1653710 HMWLWBGNOCFFPP-UHFFFAOYSA-N 251.267 0.877 0 40 CCAB CCN(CCNC(=O)NCCC(N)=O)c1cccc(C)c1 71923323 YVFRLAHOIBBAFX-UHFFFAOYSA-N 292.383 0.996 0 40 CCAB COCCN1C[C@@H](C(=O)NCc2ccc(F)cc2)CC1=O 32796744 GNXLLSNXDHTXMG-LBPRGKRZSA-N 294.326 0.937 0 40 CCAB COCCOc1ccc(NC(=O)c2ccc(O)nn2)cn1 32827706 XIIPVEHSVADELY-UHFFFAOYSA-N 290.279 0.855 0 40 CCAB COC(=O)[C@H]1C(=O)[C@H]2CC[C@H]1N2C(=O)C(C)(C)C 100257730 XHRRMHRDBLFOTQ-IWSPIJDZSA-N 253.298 0.764 0 40 CCAB O=C(NC1(C(=O)O)CCCCCC1)[C@@H]1COCCO1 37457176 REOMHELPDBZOGU-JTQLQIEISA-N 271.313 0.696 0 40 CCAB CN(C)C(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 20453542 OOHYORGNNWQYME-LLVKDONJSA-N 284.337 0.302 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)C[C@H]32)cc1 107799828 WTJWPJQYWHVKPF-NWDGAFQWSA-N 280.349 0.647 0 40 CCAB CN([C@H]1CCNC1)S(=O)(=O)c1cc(F)ccc1F 37539378 MJICVCMQQBFJKG-VIFPVBQESA-N 276.308 0.947 0 40 CCAB CN(C)CCNC(=O)c1cn(C)c(=O)c2ccccc12 33894056 WBWWSXIZSFIZNA-UHFFFAOYSA-N 273.336 0.830 0 40 CCAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C2CC2)C1=O 25875637 RRCUWZDHOWSVMO-CQSZACIVSA-N 273.292 0.895 0 40 CCAB COCC(=O)N1CCN(Cc2cn3ccccc3n2)CC1 44895522 MDYCDLSFAPTWGQ-UHFFFAOYSA-N 288.351 0.625 0 40 CCAB CC(=O)N1CCN(c2nn3cc(C)nc3s2)CC1 28068745 IPDNCCOGJIEQOB-UHFFFAOYSA-N 265.342 0.768 0 40 CCAB Nc1nccnc1C(=O)NCc1nnc2n1CCCCC2 12758337 BEWIWZMASHVJBG-UHFFFAOYSA-N 287.327 0.307 0 40 CCAB CC(C)OCCCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 48355780 LDPBKKRSSLZRHF-TXEJJXNPSA-N 294.417 0.745 0 40 CCAB CCCN(CCC)S(=O)(=O)N1CCC[C@H]1C(N)=O 48444333 WCBLCUVYECATRX-JTQLQIEISA-N 277.390 0.303 0 40 CCAB COC(=O)CCN(C)CC(=O)Nc1cc(C)ccn1 69570801 XQYJFOPIKBDUJG-UHFFFAOYSA-N 265.313 0.823 0 40 CCAB O=C1CN(Cc2nc(Cc3ccccc3)no2)CCN1 48545789 NXFQDEXLTIXQBH-UHFFFAOYSA-N 272.308 0.592 0 40 CCAB C[C@H](NCc1cc(=O)n(C)c(=O)n1C)[C@H](C)n1cccn1 69769190 CUINVVVDFTUTKN-QWRGUYRKSA-N 291.355 0.020 0 40 CCAB Nn1c(SCC(=O)O)nnc1-c1cccnc1 20304241 NDDWSCCABBKYJV-UHFFFAOYSA-N 251.271 0.231 0 40 CCAB COCCN(CCNC(=O)N1C[C@H](C)O[C@H](C)C1)C1CC1 71796311 WOBYOLQLHIFABK-BETUJISGSA-N 299.415 0.916 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCN(C)C[C@@H]1C(C)C 72291590 FZILDCUQHQZCRG-LLVKDONJSA-N 276.402 0.220 0 40 CCAB Cc1cc(N2CCc3nn(C)c(=O)cc3C2)n2ncnc2n1 72302192 NQVIOKDMXGJYPI-UHFFFAOYSA-N 297.322 0.089 0 40 CCAB O=C(O)c1nccnc1C(=O)NCc1nnc2ccccn12 72401349 XRQHCIJSLDQIRM-UHFFFAOYSA-N 298.262 0.148 0 40 CCAB C[C@@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)c1ccccn1 89909921 GJXBHHLSOJVHCP-GHMZBOCLSA-N 297.380 0.971 0 40 CCAB COC(=O)C[C@@H]1CSCCN1Cc1ncc[nH]1 95417558 WPOYMUBIFFMUFT-SECBINFHSA-N 255.343 0.890 0 40 CCAB CNC(=O)C1(C(=O)N(C)C[C@@H](C)C(=O)O)CCC1 95425219 BFAUJNJXSRPPNW-MRVPVSSYSA-N 256.302 0.082 0 40 CCAB CC(C)CN[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 95960005 NTLNLMIHVPZLAZ-NWDGAFQWSA-N 260.403 0.493 0 40 CCAB C[C@H](O)C(=O)N1CCN(C(=O)c2ccnc(Cl)c2)CC1 95980260 SGSZZBAXMKBIEK-VIFPVBQESA-N 297.742 0.400 0 40 CCAB C[C@H](N)C(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 79391188 GYYFNARADWMCJY-VHSXEESVSA-N 271.361 0.849 0 40 CCAB CCS(=O)(=O)N1CCO[C@H](c2ccncn2)C1 72383274 DHCFPWQSOLOZJQ-JTQLQIEISA-N 257.315 0.200 0 40 CCAB O=C1CC[C@H](C(=O)NCc2cc(-c3ccco3)on2)N1 38754459 GPVAEMFGTPMQKA-SECBINFHSA-N 275.264 0.829 0 40 CCAB C[C@H](N)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 79409443 NYTITAFHEWPAIL-IUCAKERBSA-N 257.334 0.459 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 72398494 QLJKAEOXWVZMMB-VWYCJHECSA-N 290.367 0.808 0 40 CCAB CON(C)C(=O)c1nnn(-c2ccc(Cl)cc2)n1 75163672 NZCLIJULALHSBU-UHFFFAOYSA-N 267.676 0.949 0 40 CCAB O=C([C@H]1CCN(c2ccc(F)cc2)C1=O)N1CC(O)C1 95422148 ALIGRCKNBXHCEU-GFCCVEGCSA-N 278.283 0.382 0 40 CCAB O=S(=O)(NC[C@H]1CO1)c1cccc2cccnc12 95096973 NEPCYBOKTHSNBL-JTQLQIEISA-N 264.306 0.912 0 40 CCAB Cc1nsc(C(=O)NCCCn2ncccc2=O)n1 96098496 XTLWFKVYUXBOEO-UHFFFAOYSA-N 279.325 0.223 0 40 CCAB CN(C)CCNC(=O)c1nc2c(o1)CN(CC1CC1)C2 96266002 VAOCKXQGTZWILS-UHFFFAOYSA-N 278.356 0.692 0 40 CCAB CNC(=O)c1cnn2c([C@H]3CCCNC3)ccnc12 257261898 LJFVFHRDVSSTJG-VIFPVBQESA-N 259.313 0.556 0 40 CCAB COC(=O)C(=O)CC(=O)c1ccc(OCCO)cc1 255189980 UEUIMRVFRYUVNC-UHFFFAOYSA-N 266.249 0.373 0 40 CCAB O=C([C@H]1CCS(=O)(=O)C1)N1C[C@H]2C[C@H]1CS2 575605222 BWGTWZDHGZNYPU-XHNCKOQMSA-N 261.368 0.137 0 40 CCAB O=C(Nc1cccc(Cl)c1)c1cc(=O)[nH]c(=O)[nH]1 5568717 IWGRJNNIKQZTJF-UHFFFAOYSA-N 265.656 0.969 0 40 CCAB C[C@@H]1CN(C(=O)Cn2ncc3cccn3c2=O)C[C@@H](C)O1 12156307 KFPKLFTVMCZBHS-GHMZBOCLSA-N 290.323 0.132 0 40 CCAB COc1ccc2c(c1)CC[C@@](O)(S(=O)(=O)O)C2 15021204 PCCWBYPCDQSIJI-LLVKDONJSA-N 258.295 0.760 0 40 CCAB O=C(O)Cc1c(O)nc(Cc2ccccc2)[nH]c1=O 16856746 ZKGUBLKGWHQYFR-UHFFFAOYSA-N 260.249 0.693 0 40 CCAB Fc1cncnc1N1CCN(c2ccc3nccn3n2)CC1 1888888156 JUPKDIPVJRSCDG-UHFFFAOYSA-N 299.313 0.985 0 40 CCAB COCCNC(=O)CC1CCN(c2cccnn2)CC1 1848355233 FSYFOCSIOZWVQL-UHFFFAOYSA-N 278.356 0.846 0 40 CCAB c1cnc(OC[C@H]2CCCN(CCn3ccnn3)C2)nc1 1775996091 URYAYWWKYCLLTF-ZDUSSCGKSA-N 288.355 0.859 0 40 CCAB Cc1noc(CN2CCN(c3ncncc3C)CC2)n1 1776008709 NCXNNBXAJPPRKL-UHFFFAOYSA-N 274.328 0.799 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1CCCO1 27394151 WLRPYMDMXQWRNN-UWVGGRQHSA-N 266.297 0.693 0 40 CCAB CCNC(=O)c1ncn2c1CC[C@H](C(=O)NC(C)C)C2 2055716062 VQQDVLJGYHGIQG-JTQLQIEISA-N 278.356 0.720 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(c2cc(C3CC3)ncn2)C1 641290606 YPRJODMLXSVWSI-NSHDSACASA-N 296.396 0.872 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1c2ccccc2CO[C@@H]13 2129255 JAKDDXGVWGWOEV-POPZOMSYSA-N 299.282 0.914 0 40 CCAB biogenic Cc1noc(C)c1C(=O)OCc1cc(=O)n(C)c(=O)n1C 11387875 WNWWYNMYJJNIFF-UHFFFAOYSA-N 293.279 0.046 0 40 CCAB COc1ccc(NC(=O)CN2C(=O)CSCC2=O)cc1 2710684 AIEGKPXOWJCOJM-UHFFFAOYSA-N 294.332 0.736 0 40 CCAB C[C@@H]1CN(C(=O)c2nn(C)cc2C(=O)O)C[C@@H](C)O1 20614430 FPFFNWVHHLAVLV-HTQZYQBOSA-N 267.285 0.368 0 40 CCAB O[C@H]1C[C@H](n2cnc3c(=S)[nH]cnc32)OC[C@H]1O 4994276 DNJHFWOQNAQCAI-RRKCRQDMSA-N 268.298 0.130 0 40 CCAB Cc1ccsc1C(=O)NCCNS(C)(=O)=O 29679853 MKGIAYQTCHZHRH-UHFFFAOYSA-N 262.356 0.336 0 40 CCAB Cc1ncsc1C(=O)NCCN1CCN(C)CC1 46744489 NTQREAVNLRGFIG-UHFFFAOYSA-N 268.386 0.429 0 40 CCAB CC(C)(C)c1nnc(NNC2=NCCCCC2)n(N)c1=O 26441931 HXHRNBRQJOZHPL-UHFFFAOYSA-N 293.375 0.539 0 40 CCAB Cc1csc(=O)n1CC(=O)OCC(=O)NC(C)C 22376696 PMGPUUAVXGRTMU-UHFFFAOYSA-N 272.326 0.286 0 40 CCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1nnc[nH]1 103839038 STSNSLGZWYWJFG-DTORHVGOSA-N 289.295 0.085 0 40 CCAB Cc1cc(Cn2ncc(N3CCOCC3)cc2=O)no1 23338264 RFHLRBXRNRIFJN-UHFFFAOYSA-N 276.296 0.425 0 40 CCAB Cc1cccc(OCCNC(=O)[C@H]2C[C@@H](O)CN2)c1 42897744 WTYXLBHURXZMIV-DGCLKSJQSA-N 264.325 0.213 0 40 CCAB C[C@H](c1cccs1)N(C)C(=O)C[C@@H]1NC(=O)NC1=O 42816687 LEDBLJVRISLUGD-SFYZADRCSA-N 281.337 0.866 0 40 CCAB O=C(NC1CCNCC1)c1ccc2c(c1)OCCO2 20429592 SMPUCGQGPQNJRE-UHFFFAOYSA-N 262.309 0.940 0 40 CCAB NC(=O)NC(=O)CN1CCCc2cccc(F)c21 25043869 UYJSUMGPWAABTE-UHFFFAOYSA-N 251.261 0.773 0 40 CCAB NC(=O)[C@H]1CCN(C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)C1 107333969 ZGIRASOYFOGIHQ-XWLWVQCSSA-N 267.398 0.857 0 40 CCAB CS(=O)(=O)N1CCN(C[C@@H]2CCCCO2)CC1 44874810 WMQVYWYWWDZHOO-NSHDSACASA-N 262.375 0.133 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)C1 44916040 RFZRWAPLRGHDDA-GFCCVEGCSA-N 274.320 0.959 0 40 CCAB CN(CC(N)=O)C(=O)[C@@H]1COc2ccc(Cl)cc2C1 44941632 JPWPUDCJTNUWAU-VIFPVBQESA-N 282.727 0.835 0 40 CCAB O=C1CNC(=O)N1C[C@H](O)COc1ccc(F)cc1 12773775 NXATVZIVHSSKOI-VIFPVBQESA-N 268.244 0.117 0 40 CCAB Nc1nccnc1C(=O)OCC(=O)NC1CCCCC1 3527739 YFAQBHNTUVGDBU-UHFFFAOYSA-N 278.312 0.665 0 40 CCAB CC(C)N(CC(=O)NCc1ccccn1)C[C@H](C)O 69879524 ICPUYDLXSNAUTI-LBPRGKRZSA-N 265.357 0.789 0 40 CCAB CCSCCC(=O)NCCn1nc2ccccn2c1=O 49350906 XKNRUQGVPRMRMF-UHFFFAOYSA-N 294.380 0.755 0 40 CCAB Cc1cn(CC(=O)N2CC[C@H]2c2ccccc2)c(=O)[nH]c1=O 19112097 JNPHGRRXYXLCPM-ZDUSSCGKSA-N 299.330 0.819 0 40 CCAB Cc1cc(C)n(C[C@@H]2CN([C@@H]3CCOC3=O)CCO2)n1 69376241 IGWXXLQZRWWXJG-QWHCGFSZSA-N 279.340 0.516 0 40 CCAB CC(=O)N1CCCN(C(=O)NCCCn2cccn2)CC1 89930537 CGNCQVRRHVJPHT-UHFFFAOYSA-N 293.371 0.537 0 40 CCAB O=C(COCC1CC1)N1CCN([C@H]2CCC[C@H]2O)CC1 72269406 DCKDNIOLDRPWGG-UONOGXRCSA-N 282.384 0.471 0 40 CCAB CCN(CC(F)(F)F)C(=O)[C@H]1CCCN(CC(N)=O)C1 75862490 JJXWFWYPKVYFST-VIFPVBQESA-N 295.305 0.595 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)C[C@@H]2CCCCO2)C1 76058462 OVRHXNZGMZLQJA-RWMBFGLXSA-N 290.429 0.815 0 40 CCAB C[C@@H]1CCCCN1C(=O)CS(=O)(=O)C[C@H]1CCCO1 78306750 SOXHUPJQMWCCPW-VXGBXAGGSA-N 289.397 0.981 0 40 CCAB C[C@@H](CCO)NC(=O)[C@H]1COc2ccccc2O1 84637368 AWQUDLKPGFAWRF-JOYOIKCWSA-N 251.282 0.714 0 40 CCAB CS(=O)(=O)NCCCNc1nc2ccccc2c(=O)[nH]1 97995005 NUOHKQVEKFMZJN-UHFFFAOYSA-N 296.352 0.274 0 40 CCAB Cn1ncnc1NC(=O)N[C@@H]1CCCC[C@@H]1CO 95977106 VKUZOJBKNGNRCO-RKDXNWHRSA-N 253.306 0.488 0 40 CCAB CCN(CC)CCNS(=O)(=O)c1c(C)noc1C 28224764 KJOGOBZLMLWGCF-UHFFFAOYSA-N 275.374 0.912 0 40 CCAB CCCCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C 34407361 GCAZQMVAQZTSRI-UHFFFAOYSA-N 265.317 0.206 0 40 CCAB C[C@H]1NC(=O)[C@H](CC(=O)OCc2ccccc2)NC1=O 213110790 VQYABDKAZXEBOD-KOLCDFICSA-N 276.292 0.123 0 40 CCAB CNS(=O)(=O)c1ccc(OC)c(C(N)=S)c1 218302107 VOFSISATXKULQO-UHFFFAOYSA-N 260.340 0.238 0 40 CCAB COc1ccc(-c2noc(CCNC(=O)CN)n2)cc1 72220506 BUUKKMIJRXQOSD-UHFFFAOYSA-N 276.296 0.363 0 40 CCAB Cc1cncn(CC(=O)NCCOc2ccccc2)c1=O 70636887 JMIKAFHHBGDOEW-UHFFFAOYSA-N 287.319 0.747 0 40 CCAB COC(=O)c1cn[nH]c1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C 71282010 RCXCXGBANDXQCK-RQJHMYQMSA-N 281.268 0.492 0 40 CCAB CCOCCCNc1nc([C@@H]2CC(=O)N(C)C2)cc(=O)[nH]1 72391140 GMNZDNUFXOKTML-SNVBAGLBSA-N 294.355 0.554 0 40 CCAB COc1ccccc1C(=O)N1CCN2C(=O)NC[C@H]2C1 85436043 ADIXQORWOKWEGM-JTQLQIEISA-N 275.308 0.545 0 40 CCAB biogenic,in-vitro OCCNc1ncnc2c1cnn2-c1ccccn1 41531882 WHLGGBGQVZEVEK-UHFFFAOYSA-N 256.269 0.615 0 40 CCAB Cc1nnc(N2C[C@@H]3COC[C@]3(C(=O)NC(C)C)C2)s1 96219292 TUXNRZVFTMWHQB-ZWNOBZJWSA-N 296.396 0.824 0 40 CCAB COC[C@@H]1CC2(CCNCC2)CN1S(C)(=O)=O 96207537 NDBPKTKSORNJOX-JTQLQIEISA-N 262.375 0.037 0 40 CCAB NC(=O)Cn1ccn2nc(-c3ccc(F)cc3)cc2c1=O 98212942 TXKVEVWGTRBMQD-UHFFFAOYSA-N 286.266 0.787 0 40 CCAB CS(=O)(=O)C[C@]1(c2ccc(F)cc2)OC[C@@H](CO)O1 96531692 DHTVAKXFTJYRET-NEPJUHHUSA-N 290.312 0.431 0 40 CCAB CC(C)(N)C(=O)N1CCN(C(=O)CC(F)(F)F)CC1 97228789 XHGCFGLPZVNFHU-UHFFFAOYSA-N 281.278 0.347 0 40 CCAB O=S1(=O)NC[C@H]2CCN(Cc3cccnc3)CC[C@H]21 96263662 QXWQKWFDWJSIKS-CHWSQXEVSA-N 281.381 0.595 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC[C@H]2Cn2cccn2)c1 257260113 LBIQYEPYPFJJAJ-NSHDSACASA-N 295.368 0.470 0 40 CCAB CN1C(=O)COc2cc(NS(=O)(=O)N(C)C)ccc21 252505437 VRNIIVYXJLLUTJ-UHFFFAOYSA-N 285.325 0.260 0 40 CCAB O=S(=O)(NCc1cn(-c2ccncc2)nn1)C1CC1 575414316 FCPBVWZVHUJEDS-UHFFFAOYSA-N 279.325 0.244 0 40 CCAB NC(=O)CS(=O)(=O)Cc1ccc(Cl)s1 45294275 RRHPOGQAQQZQJB-UHFFFAOYSA-N 253.732 0.802 0 40 CCAB O=C1CC(=O)NC(SCc2cn3cccnc3n2)=N1 16546090 VSKAPJBFSMBTHB-UHFFFAOYSA-N 275.293 0.365 0 40 CCAB CN(C)S(=O)(=O)Nc1cnn([C@@H]2CCOC2)c1 96123250 BESJFTIQCYLNFO-SECBINFHSA-N 260.319 0.063 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=S)N1CCNC(=O)C1 12820335 NJECNMWYQKTSKP-ZJUUUORDSA-N 255.387 0.871 0 40 CCAB CCOC(=O)[C@@H]1C(=O)N[C@@H](C(=O)OCC)[C@H]1C(C)C 5124388 ZBEUZDNADGQUJO-LPEHRKFASA-N 271.313 0.499 0 40 CCAB CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 5525911 JNWRKVPMVWXNJP-RYUDHWBXSA-N 278.308 0.504 0 40 CCAB COCC(=O)N1CC[C@H](c2cc3ncccc3c(=O)[nH]2)C1 19592721 PYLFDCFMOYSXDN-JTQLQIEISA-N 287.319 0.885 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(CNC[C@@H]2C(=O)O)C1 585672956 STXHDAIDPDJKGQ-NOZJJQNGSA-N 270.329 0.918 0 40 CCAB Cc1cc(N2CC[C@@](F)(C(N)=O)C2)n2nc(C)cc2n1 1888842659 LEJAECWLHWNLCG-ZDUSSCGKSA-N 277.303 0.750 0 40 CCAB O=C([C@@H]1CN(Cc2nnco2)CCO1)N1CCCCC1 1888909696 KLBQADRUYYQNHI-NSHDSACASA-N 280.328 0.283 0 40 CCAB CCCCNS(=O)(=O)c1ccc(OC)c(C(N)=O)c1 26745544 BBRDFJXLJNICHS-UHFFFAOYSA-N 286.353 0.873 0 40 CCAB Cc1ccccc1CC(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257233545 GPRHZPDBHVBOEJ-UMVBOHGHSA-N 263.337 0.928 0 40 CCAB C[C@@H]1C[C@](C)(O)C[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O 4791849 NFDQYBUVHVRNNY-RYVSBMNDSA-N 297.351 0.156 0 40 CCAB O=C(Cn1ncccc1=O)NC[C@@H]1COc2ccccc21 585150030 SPWLFVRFQYMPNF-LLVKDONJSA-N 285.303 0.536 0 40 CCAB COC(=O)CN1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 40474029 IMWGWVXLOKSBEJ-JTQLQIEISA-N 281.308 0.726 0 40 CCAB CN(Cc1ccco1)C(=O)NC[C@@H]1CCS(=O)(=O)C1 45674861 SVUUZWZJKKKWAX-JTQLQIEISA-N 286.353 0.856 0 40 CCAB CC(C)(C)OC(=O)N[C@H](Cc1ccn[nH]1)C(=O)O 2585977 UMXPSJKQFGBTLO-MRVPVSSYSA-N 255.274 0.930 0 40 CCAB C[C@@H](C(=O)NC[C@H]1Cc2ccccc2O1)n1cncn1 46277678 JDVIDFZWUGOQRG-CMPLNLGQSA-N 272.308 0.959 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1 52713047 NQELHAAPESACKB-NSHDSACASA-N 292.339 0.313 0 40 CCAB C[C@H]1COCCN1Cn1nnn(-c2cccs2)c1=O 46478091 XJPCBHACOXEZKE-VIFPVBQESA-N 281.341 0.169 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)CCc3ccco3)CC2)N1 23053398 FKFXPSVFCZWOTB-UHFFFAOYSA-N 291.307 0.413 0 40 CCAB Cc1noc(C(C)C)c1C(=O)OCc1nc(N)nc(N)n1 17757509 PTWIEUDGLGWLGZ-UHFFFAOYSA-N 292.299 0.813 0 40 CCAB COc1cccc(N2C(=O)CC(=O)NC2=S)c1 101150059 CCNGLGXABYWYRF-UHFFFAOYSA-N 250.279 0.833 0 40 CCAB C[C@H](OC[C@@H]1CCCO1)C(=O)N(C)[C@@H](C)C[S@@](C)=O 108392172 ZJJJHWGVPVFZBH-DEFUNYHZSA-N 291.413 0.796 0 40 CCAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN1CCOCC1 12566448 DVUMZNACRXZZFL-QWRGUYRKSA-N 250.298 0.227 0 40 CCAB Cc1nc(NC(=O)[C@H](C)N2CCNC(=O)C2)sc1C 26900233 CUBXJPSJWLHRJD-QMMMGPOBSA-N 282.369 0.519 0 40 CCAB COc1ccc(NC(=O)NCC(=O)N2CCCC2)cn1 48019317 LAQJYRIXLHVDLI-UHFFFAOYSA-N 278.312 0.834 0 40 CCAB COCCn1nc(C(=O)N2C[C@@H](C)OC[C@H]2C)ccc1=O 45448443 NQSOJUBKAAJHKN-GHMZBOCLSA-N 295.339 0.139 0 40 CCAB CCOC(=O)[C@H](C(C)=O)[C@H]1C[C@@H](C)NC(=S)N1 16949109 SVHRODNXJMOHJT-FTLITQJKSA-N 258.343 0.380 0 40 CCAB CCNS(=O)(=O)c1ccc(OCC(=O)OCC)cc1 409119889 RJCBHTDOOIOMLW-UHFFFAOYSA-N 287.337 0.927 0 40 CCAB O=C(c1cnccn1)N1CCN(Cc2cscn2)CC1 48945387 LAWOINBXLHGLEQ-UHFFFAOYSA-N 289.364 0.891 0 40 CCAB C[C@H](CNC(=O)[C@@H]1CCC(=O)N1)N(C)c1ccccc1 69490813 WUJOIKTVSCGRRS-YPMHNXCESA-N 275.352 0.906 0 40 CCAB CC(=O)N1[C@H](NCC(N)=O)C[C@@H](C)N1c1ccccc1 13847935 XIKFHJBQBYLPKB-YGRLFVJLSA-N 276.340 0.450 0 40 CCAB Cc1cnn([C@H](C)[C@H](C)NCC(=O)N2CCO[C@H](C)C2)c1 69592269 SJFMNERLDTXCBT-HZSPNIEDSA-N 294.399 0.978 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(OC)cc1 4723954 OEJLFIXHXZNJFP-VIFPVBQESA-N 266.297 0.521 0 40 CCAB COc1ccc(NC(=O)c2n[nH]c(-n3cnnc3)n2)cc1 4772715 MQVWILPAZROSLH-UHFFFAOYSA-N 285.267 0.646 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NS(=O)(=O)c1c[nH]cn1)C2 90168413 CYBUXWVWPHRBGO-SECBINFHSA-N 281.341 0.208 0 40 CCAB Cc1noc(C(C)C)c1C(=O)NC[C@@](C)(O)C(=O)O 90275989 IDYDPOLLLHFUGR-GFCCVEGCSA-N 270.285 0.672 0 40 CCAB O=C1CN(C(=O)[C@@H]2CCCO2)[C@H]2CCCC[C@@H]2N1 89818778 JKUQTKWGPRUMFL-DCAQKATOSA-N 252.314 0.435 0 40 CCAB COCCNC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 84169992 YYLLQZCIRWWXBH-SECBINFHSA-N 257.334 0.331 0 40 CCAB O=C(CCCNC(=O)c1ccccc1)NCCCO 97176544 IFAWKKHVMHLKPY-UHFFFAOYSA-N 264.325 0.695 0 40 CCAB CN(Cc1ccc(F)cc1)C(=O)Cn1ncn(C)c1=O 95442542 QREGTRFSYRYXHM-UHFFFAOYSA-N 278.287 0.380 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)Cc1noc2ccccc12 88374978 OFEQRVWKAKWLOL-NSHDSACASA-N 290.275 0.682 0 40 CCAB COc1cc([C@@H]2C[C@]2(N)C(=O)O)cc(OC)c1O 62713197 DBLLJIVVSFDCFT-JVXZTZIISA-N 253.254 0.679 0 40 CCAB COc1cc(N2CCc3ncn(C)c(=O)c3CC2)ncn1 306143679 YIUYCQDAUHQKGG-UHFFFAOYSA-N 287.323 0.184 0 40 CCAB Cn1c(=O)[nH]cc(C(=O)NCc2cccs2)c1=O 70631621 AGFHMHRPXTVUAI-UHFFFAOYSA-N 265.294 0.065 0 40 CCAB COc1ccccc1NC(=O)NN1CCN(C)CC1 35311678 HJSNPSOYKCTTRU-UHFFFAOYSA-N 264.329 0.979 0 40 CCAB CC(C)C[C@](C)(NCC(=O)N(C)C1CC1)C(N)=O 77317610 FXDGWMMGXPUOKO-ZDUSSCGKSA-N 255.362 0.487 0 40 CCAB COc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 40167044 CWMFOUWECLJMSB-QWRGUYRKSA-N 282.321 0.390 0 40 CCAB CC(C)S(=O)(=O)NC1=NCN(C(C)(C)C)CN1 40387302 MOTOKKGGEQWWBI-UHFFFAOYSA-N 262.379 0.289 0 40 CCAB Cc1ccc(NC(=O)[C@H]2CS[C@H](C)C(=O)N2)nc1 227154563 RIIUNVBWRFAQFP-RKDXNWHRSA-N 265.338 0.949 0 40 CCAB Cn1cnc(S(=O)(=O)N2CC(Oc3cccnc3)C2)c1 238843191 HYVCGCNJONAQNC-UHFFFAOYSA-N 294.336 0.267 0 40 CCAB O=C(O)[C@@H]1CCCN(c2nccnc2-n2cccn2)C1 96517250 QQAHKCXVVHJBEY-SNVBAGLBSA-N 273.296 0.963 0 40 CCAB COCCN1CCN(Cc2ccn(C)c2)CC1=O 97235613 ZMFJBRHCSPXPBB-UHFFFAOYSA-N 251.330 0.316 0 40 CCAB O=C(O)[C@@H]1CCN(S(=O)(=O)N2CCCCC2)C1 62119771 HPVCOCONOGYCLM-SECBINFHSA-N 262.331 0.124 0 40 CCAB CCOc1nccn2c(CNC(=O)c3ccncc3)nnc12 253472389 LZBBXMAJKFTMPY-UHFFFAOYSA-N 298.306 0.848 0 40 CCAB CC(=O)N(C)[C@@H]1CCOC2(CCN(CC(=O)O)CC2)C1 257261748 LIRACIOKRGVVLJ-GFCCVEGCSA-N 284.356 0.563 0 40 CCAB CC(=O)N1CCN(C)[C@@H](C(=O)Nc2ccc(F)cc2)C1 257312987 UQOGAJZJZGBFDO-CYBMUJFWSA-N 279.315 0.927 0 40 CCAB NCc1cnn(-c2ccccc2C(=O)N2CCOCC2)c1 257246104 ISMUGALMDBUVBM-UHFFFAOYSA-N 286.335 0.803 0 40 CCAB CNC(=O)C[C@@H]1CN(Cc2coc(C)n2)C[C@@H]1OC 585277867 YMOLFZLYBWSSEJ-PWSUYJOCSA-N 267.329 0.566 0 40 CCAB NC[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 98091925 VXIWZOWWQMRVRF-LLVKDONJSA-N 295.314 0.946 0 40 CCAB in-vitro CC(C)(C)CCS(=O)(=O)N1CC(n2ccnn2)C1 96000452 JVRKVVXUPTVCED-UHFFFAOYSA-N 272.374 0.901 0 40 CCAB C[C@H](N)[C@@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 95970947 ICSCEQMZWCIYFO-GWCFXTLKSA-N 266.316 0.943 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1ccc(CN(C)C)cc1 195553972 CYJAYUPXPVKMLC-KBPBESRZSA-N 277.368 0.465 0 40 CCAB COC(=O)N1[C@@H](C)[C@H]2C=C[C@@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 5450982 QAOKJXBCIUHDPZ-JTPBWFLFSA-N 269.253 0.413 0 40 CCAB CC(C)NC(=O)[C@@H]1CNC[C@]12Cc1ccccc1C(=O)N2 19449877 YJBLCPWSKJXYHV-XJKSGUPXSA-N 287.363 0.455 0 40 CCAB COCCN1C[C@@H]2[C@H](CCN2C(=O)Cc2ccccn2)C1 1565544350 FLJGVBCVOJMUOD-UKRRQHHQSA-N 289.379 0.803 0 40 CCAB CCN1C(=O)CO[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]21 1565547656 RCEITAMBWJAAPK-NXEZZACHSA-N 288.294 0.490 0 40 CCAB COc1cc(CNn2nnnc2N)cc(Cl)c1OC 6668681 ZTYAMNXPYHESLJ-UHFFFAOYSA-N 284.707 0.670 0 40 CCAB Cn1nnc2c(=O)n(CC(=O)c3ccccc3)cnc21 13531280 MYHAHLQRMKYMLC-UHFFFAOYSA-N 269.264 0.408 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)c1cscn1 2055729873 WEUQVQCVGCABNR-SSDOTTSWSA-N 279.321 0.911 0 40 CCAB COCC(=O)N[C@H]1CCc2onc(CN(C)C)c2C1 2055732770 ZUKXEIDUQCMMMX-VIFPVBQESA-N 267.329 0.356 0 40 CCAB Cc1nnsc1C(=O)NCCOCCn1cccn1 575619108 GNEXFIOIVWAQTA-UHFFFAOYSA-N 281.341 0.490 0 40 CCAB CC(=O)N1CC(C(=O)Nc2ccc(C(N)=O)cc2)C1 70817879 XTGWVILQTIFMKU-UHFFFAOYSA-N 261.281 0.202 0 40 CCAB Cc1nn2c(=O)/c(=C/c3ccccc3F)sc2nc1=O 199699 JYENXCMZGVYRTA-POHAHGRESA-N 289.291 0.506 0 40 CCAB C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)O 1610319 BLCWHIJOIFCPLC-SSDOTTSWSA-N 260.249 0.940 0 40 CCAB Cc1ccn(CC(=O)N2N=CC[C@@]2(O)C(F)(F)F)n1 6789897 OOEAKCQFEGOMRQ-SECBINFHSA-N 276.218 0.661 0 40 CCAB O=C(C1CCC1)N1CCC[C@@H](C(=O)N2CCOCC2)C1 32891739 LWIFEFGUYFMQKD-CYBMUJFWSA-N 280.368 0.884 0 40 CCAB CCCOc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1 9235835 ZDGZXMFZNXJFLY-SNVBAGLBSA-N 280.324 0.911 0 40 CCAB COc1cccc(NC(=O)[C@@H]2CC(=O)n3ncnc3N2)c1 538611 FCMYNYRAMZQJQF-JTQLQIEISA-N 287.279 0.750 0 40 CCAB COc1cccc(NC(=O)CCn2ccc(=O)[nH]c2=O)c1 11905174 JDGVZQPNYZEIDZ-UHFFFAOYSA-N 289.291 0.574 0 40 CCAB Cc1cc(C(=O)NCCN2C[C@H](C)O[C@H](C)C2)no1 42031903 VFTPHVQIYZOMIP-PHIMTYICSA-N 267.329 0.822 0 40 CCAB CC(=O)c1cc(C(=O)NC2CCN(C(C)=O)CC2)n(C)c1 53657818 UVFINOBIEMSVST-UHFFFAOYSA-N 291.351 0.968 0 40 CCAB Cc1noc(C2CCN(CC(=O)N3CCOCC3)CC2)n1 53641557 REPJTAHFJJHORJ-UHFFFAOYSA-N 294.355 0.416 0 40 CCAB C/C(NCc1cccnc1)=C1/C(=O)N=C(O)N=C1O 1278564 LBVBRWAMUFIMJV-UHFFFAOYSA-N 260.253 0.856 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2CCC(=O)NC2=O)c(C)c1 89754663 UTCFTTOHPOHXOG-LLVKDONJSA-N 290.319 0.604 0 40 CCAB Cc1c([C@@H](C)NC(=O)c2ccc(=O)n(C)n2)cnn1C 24998532 ZOFCLYNTAVIITB-MRVPVSSYSA-N 275.312 0.313 0 40 CCAB N[C@@H](CC[C@@H](N)C(=O)OCc1ccccc1)C(=O)O 59581231 VSJVTIUBGGZOSC-WDEREUQCSA-N 266.297 0.249 0 40 CCAB CNC(=O)NC(=O)CN1CCc2sccc2C1 57399368 PJVCDGHKVMLFSC-UHFFFAOYSA-N 253.327 0.562 0 40 CCAB Cn1[nH]c(=O)nc1SCC(=O)NCc1cccs1 57661271 GFQVGPGSJJJHKK-UHFFFAOYSA-N 284.366 0.578 0 40 CCAB CCc1ccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)cc1 12909145 QCVMUJIXTVQIRY-LBPRGKRZSA-N 292.335 0.883 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2c[nH]c3ncccc23)C[C@@H](C)N1 70076819 QFUJJVBYCWBBSY-NXEZZACHSA-N 294.380 0.934 0 40 CCAB C[C@@H](C(N)=O)N1CCC(NC(=O)c2cccs2)CC1 49001521 LLASZNCWSXHHFD-VIFPVBQESA-N 281.381 0.816 0 40 CCAB COc1cccc(-n2c(O)c(C(C)=O)c(=O)[nH]c2=O)c1 5244576 WAPWOFIFYOQULN-UHFFFAOYSA-N 276.248 0.443 0 40 CCAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(N)=O 6389582 KHUZQKAQXCEHNR-JTQLQIEISA-N 268.269 0.063 0 40 CCAB CN(C)C[C@H]1CN(Cc2nnsc2Cl)CCO1 69976271 YOKHPMFUMVKSQY-QMMMGPOBSA-N 276.793 0.954 0 40 CCAB C[C@H](C(=O)N1CCC[C@H](n2cncn2)C1)n1cccn1 72234852 YIQPUVHJWZDAEC-NEPJUHHUSA-N 274.328 0.899 0 40 CCAB Cc1n[nH]c([C@@H]2CN(Cc3nccn3C)CCO2)n1 76047935 UTVSKLVUZFMUCH-JTQLQIEISA-N 262.317 0.420 0 40 CCAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCCCN1CCOCC1 72404635 SJEAULMJXGAFAC-GHMZBOCLSA-N 284.356 0.182 0 40 CCAB O=C1CCCN1C[C@@H](O)CN1CCC[C@@H](c2cc[nH]n2)C1 84613360 UNIJUVZWDRBBKV-OLZOCXBDSA-N 292.383 0.572 0 40 CCAB CCOC(=O)[C@H](C)NC(=O)c1cn(C)nc1SC 95458345 XXKPYHLIOBWUHN-ZETCQYMHSA-N 271.342 0.823 0 40 CCAB CC(C)NC(=O)CNc1nc2ccccc2c(=O)[nH]1 97994957 SZMGPRHWVOEYAR-UHFFFAOYSA-N 260.297 0.860 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1cccnc1 24426764 PSLOLVZZANPEER-LBPRGKRZSA-N 297.380 0.512 0 40 CCAB CNC(=O)c1nccnc1C[C@@H]1CCCN(C(C)=O)C1 72381114 CNFKFTBYRNIVGU-NSHDSACASA-N 276.340 0.637 0 40 CCAB Cc1sc2ncc(C(=O)NCCCO)c(=O)n2c1C 35373104 COXIBFFCPXLICK-UHFFFAOYSA-N 281.337 0.485 0 40 CCAB CCN(C[C@@H](O)CN1CCC(C)CC1)S(=O)(=O)O 34133718 HHMMBRURPFXQRN-NSHDSACASA-N 280.390 0.204 0 40 CCAB CC(C)CC(=O)N1CC(c2cc(=O)[nH]c(N)n2)C1 72361285 VHVKQRCORUQCQD-UHFFFAOYSA-N 250.302 0.324 0 40 CCAB C[C@@H](Oc1cccc(N)c1)C(=O)NCCN1CCOCC1 41483467 VYAVVXIGJOJGPH-GFCCVEGCSA-N 293.367 0.485 0 40 CCAB O=C1CC[C@@H](NC(=O)c2nccc3ccccc23)C(=O)N1 89754322 AASBNCXXPLDDHK-LLVKDONJSA-N 283.287 0.770 0 40 CCAB Nc1ncc2c(n1)CN(CCc1ccc3c(c1)OCO3)C2=O 46087128 MOBFEORUATZUIN-UHFFFAOYSA-N 298.302 0.986 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CCN1 85340223 GVKGSTABDLMCEJ-MFKMUULPSA-N 262.309 0.647 0 40 CCAB COc1ncc(C2=NO[C@H](C(=O)OC(C)C)C2)cn1 226078939 PNVKJAWRRWDOKI-JTQLQIEISA-N 265.269 0.930 0 40 CCAB Cn1cccc1CN1CC2(CCN(S(C)(=O)=O)C2)C1 96070865 SUAYZZZQNCHJSM-UHFFFAOYSA-N 283.397 0.492 0 40 CCAB O=C(Cc1cccs1)NC[C@H]1Cn2nncc2CO1 96199136 LSERZKDLABBOAU-JTQLQIEISA-N 278.337 0.597 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)C(=O)O 242390243 AGHDKOQXGORWCF-CKYFFXLPSA-N 269.322 0.369 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)/C=C/c2ccncc2)C1 257201574 AIEVMSDIBFRJEE-NHZBNJEXSA-N 275.352 0.620 0 40 CCAB c1cc(C[C@H]2COCCN(c3cnccn3)C2)ncn1 257336921 YQOUKHLFHAEHET-GFCCVEGCSA-N 271.324 0.962 0 40 CCAB Cc1cn(C)c([C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 257280599 OLNOIGHRQOQXCI-JTQLQIEISA-N 287.323 0.442 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 575405468 SRIOIFQMWGQMGN-JIMOISOXSA-N 288.351 0.701 0 40 CCAB Cn1cc(-c2ncccc2CNC(=O)c2cnc(O)[nH]2)cn1 585407319 NXUCFQXGPLLAML-UHFFFAOYSA-N 298.306 0.841 0 40 CCAB O=C(NCc1ccoc1)N[C@@H]1CCS(=O)(=O)C1 42871284 ZCNWZMLWIZNOKT-SECBINFHSA-N 258.299 0.266 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cn2ccccc2n1 44908503 HREYKOSDMNAFME-JTQLQIEISA-N 293.348 0.499 0 40 CCAB CCS(=O)(=O)N(C)CCCNC(=O)C=C(C)C 48963657 IQXKOPAWTMDDAL-UHFFFAOYSA-N 262.375 0.740 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNC(=O)[C@@H](C)n2cncn2)C1 46884092 SVJLQVMVEHPQSJ-FRRDWIJNSA-N 279.388 0.933 0 40 CCAB C[C@H](NC(=O)/C=C/c1ccco1)C(=O)N1CCOCC1 49465212 MTLYUXRZVQRIQN-ZWNMCFTASA-N 278.308 0.656 0 40 CCAB c1cc(N2CCOCC2)ncc1Nc1ccc2nnnn2n1 57435068 VSLCJCRDVZQTCF-UHFFFAOYSA-N 298.310 0.495 0 40 CCAB CC(=O)N1CCC(C(=O)NC2CCOCC2)CC1 74893165 NDOGIRBCPOKLHK-UHFFFAOYSA-N 254.330 0.540 0 40 CCAB O=C1C[C@H](NS(=O)(=O)c2cccc(F)c2)CN1C1CC1 75161553 DUQHJBBGBOKLAB-JTQLQIEISA-N 298.339 0.867 0 40 CCAB COC1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1cn(C)cn1 585319951 UJQPIRVCSYBGQL-ZACCUICWSA-N 285.369 0.751 0 40 CCAB Cc1cnc(N(C)C2CN(c3ccc4nncn4n3)C2)nc1 585592800 SLZQXEOLYVBWTK-UHFFFAOYSA-N 296.338 0.548 0 40 CCAB CO[C@]1(CCC(N)=O)CCCN(Cc2ccn(C)n2)C1 1615142446 LSBRXEMWKIXZKZ-AWEZNQCLSA-N 280.372 0.667 0 40 CCAB COCC(=O)NCc1nccc(N2CCCC2)n1 206721391 YLSXLCPORXISAJ-UHFFFAOYSA-N 250.302 0.339 0 40 CCAB COc1ccc2c(c1)N[C@@H](C1CCNCC1)NS2(=O)=O 12148060 FOUYXXVVWGFLMB-CYBMUJFWSA-N 297.380 0.725 0 40 CCAB O=S(=O)(NCCN1CCOCC1)c1ccccc1 19681283 IVKSUODDVIVDEW-UHFFFAOYSA-N 270.354 0.297 0 40 CCAB CCn1cncc1C(=O)N1CCC[C@]1(C)C(=O)N(C)C 19746483 ZZSJSARCTGLZID-CQSZACIVSA-N 278.356 0.986 0 40 CCAB CO[C@@H]1COC[C@@H](CNCc2cccc(F)c2)[C@@H]1O 643585497 QGTWDBHOMLBUOS-BNOWGMLFSA-N 269.316 0.938 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1 20943180 SVAOGRKULCNGND-LBPRGKRZSA-N 280.299 0.689 0 40 CCAB CN1C(=O)C2(CCNCC2)C[C@H]1Cc1cnccn1 2037784280 UIXBRNFELGKKNJ-GFCCVEGCSA-N 260.341 0.620 0 40 CCAB COC[C@H](C)NC(=O)C(=O)NCc1ccccc1 9855280 FUKQCIMFHNOEBV-JTQLQIEISA-N 250.298 0.454 0 40 CCAB CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC 10386181 CUCOFQFPYBIZFS-UHFFFAOYSA-N 265.317 0.655 0 40 CCAB COc1ncccc1C(=O)N[C@H]1CCS(=O)(=O)C1 40496193 AVSRPBQZPXMVPU-QMMMGPOBSA-N 270.310 0.007 0 40 CCAB Cc1cc2ccccc2n1CC(=O)N[C@H](CCO)C(=O)O 40697954 JZEOWRANSPDXPO-GFCCVEGCSA-N 290.319 0.902 0 40 CCAB CCOC(=O)[C@@H]1CCCN1C(=O)C1(NC(C)=O)CCCC1 2045206 ZJQMTBZHLGFVPG-LBPRGKRZSA-N 296.367 0.989 0 40 CCAB C[C@@H]1CC(=O)N=C(SCC(=O)NCCCN(C)C)N1 6175557 PORMYNCXQUAOJR-SECBINFHSA-N 286.401 0.052 0 40 CCAB COC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 490897 XXSHSQUHWOLXHX-MVIRXUPPSA-N 293.319 0.120 0 40 CCAB biogenic CCCn1nc(C(=O)NC[C@@H]2CCOC2)ccc1=O 41377801 BWUYZSXHOZDXSV-JTQLQIEISA-N 265.313 0.420 0 40 CCAB NS(=O)(=O)CCCNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 106126495 XFJBBXXZNHYQGS-DCAQKATOSA-N 274.386 0.608 0 40 CCAB Cc1ncsc1CCN1C(=O)N[C@]2(CCOC2)C1=O 179408462 KVBUXCDQJMRAGW-LBPRGKRZSA-N 281.337 0.705 0 40 CCAB C[C@@H](NC(=O)c1ccccc1-n1cnnn1)[C@@H]1CCCO1 48333826 YDBURGJXZMAVGI-MFKMUULPSA-N 287.323 0.960 0 40 CCAB NC(=O)C1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1 12856078 UQDORXGBJXEERQ-UHFFFAOYSA-N 299.330 0.866 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1 69771711 HPZXEUFHBWKESC-QWHCGFSZSA-N 284.400 0.574 0 40 CCAB Cc1nc(/C=C/C(=O)N2CCO[C@@H](C(=O)O)C2)cs1 49864799 UCUDZNYHYCIDLQ-VMZHVLLKSA-N 282.321 0.777 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@@H]2CC(=O)N(C)C2)c(=O)[nH]1 65457997 FSNXIPDLTCZUNG-SNVBAGLBSA-N 277.324 0.086 0 40 CCAB COc1ccc(CNn2nnnc2N)c(OC)c1 7601139 LYIDOYPFVMPTBM-UHFFFAOYSA-N 250.262 0.016 0 40 CCAB N=c1sccn1CC(=O)NC(=O)NC1CCCC1 7737872 WTZBPJNKLJTSFO-UHFFFAOYSA-N 268.342 0.797 0 40 CCAB Cc1cc(N2CCO[C@@H](Cn3cccn3)C2)nc(N)n1 69376567 SKYKPXBJYGUVCQ-LLVKDONJSA-N 274.328 0.469 0 40 CCAB CC(C)CCO[C@@H](C)C(=O)N1CCN(CC(N)=O)CC1 71832915 LFDCVJGVZXCEFM-LBPRGKRZSA-N 285.388 0.067 0 40 CCAB C[C@H]1CN(C(=O)c2cc3c([nH]c2=O)CCC3)CCO1 89941151 RZEHXMRHJYFKQJ-VIFPVBQESA-N 262.309 0.725 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)CCn1ccnn1)C2 72278971 INNIGNXMYXSGSO-NSHDSACASA-N 274.328 0.304 0 40 CCAB CO[C@H](C(=O)N[C@H]1CCN(C)C1=O)c1ccccc1 72291579 LHZUPQRPGIRMOJ-RYUDHWBXSA-N 262.309 0.721 0 40 CCAB COCCNC(=O)N1CCn2c(nnc2C(F)(F)F)C1 97002615 JVCWKDVQEWZHCE-UHFFFAOYSA-N 293.249 0.469 0 40 CCAB CSC[C@@](C)(O)Cn1c(=O)[nH]c2ccccc2c1=O 95434994 HOZQTDDWXQIREU-ZDUSSCGKSA-N 280.349 0.804 0 40 CCAB COc1ccc(C(=O)N2CC[C@@H](C(=O)N(C)C)C2)cn1 72344558 XIFPHPSQXICBJN-LLVKDONJSA-N 277.324 0.641 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](C(N)=S)[C@@H]1c1ccc2c(c1)OCO2 218139189 UGJGBLMEADAZDF-AXFHLTTASA-N 299.373 0.828 0 40 CCAB Cc1nnsc1C(=O)NCC1CCN(C)CC1 38572846 UUNAQPUEYRMJSF-UHFFFAOYSA-N 254.359 0.918 0 40 CCAB NNc1ncccc1S(=O)(=O)N1CCCCC1 35358542 BBWVRPRRJVMAON-UHFFFAOYSA-N 256.331 0.542 0 40 CCAB Cc1nc([C@@H]2CCCN(C(=O)CN(C)C)C2)no1 72357383 TZWPADPHDKAFNH-SNVBAGLBSA-N 252.318 0.646 0 40 CCAB Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)N1CCOCC1 227161536 YNYRLQCMSGBMFN-UHFFFAOYSA-N 298.320 0.450 0 40 CCAB CN(C)Cc1c(C(=O)O)[nH]c(=O)n(-c2ccccc2)c1=O 222657303 CWQVGTLITVUSDT-UHFFFAOYSA-N 289.291 0.286 0 40 CCAB O=c1c2c(nc(C3CC3)n1C[C@H]1CCCO1)CCNC2 96516489 UDVXTVUPJMGWGD-LLVKDONJSA-N 275.352 0.945 0 40 CCAB COc1ccc(CCC(=O)NC[C@@]2(O)CCOC2)cc1 178920860 SMNCEJLLGJCWAB-HNNXBMFYSA-N 279.336 0.895 0 40 CCAB CN(C)C(=O)N1CC[C@@]2(CCN(c3cnn(C)c3)C2=O)C1 96159591 AVAFQQUVUAUQED-CQSZACIVSA-N 291.355 0.531 0 40 CCAB CN1c2cc(C(=O)O)ccc2C(=O)CS1(=O)=O 96517031 VDLFZAYJGWDYCE-UHFFFAOYSA-N 255.251 0.347 0 40 CCAB CCOCC(=O)N1Cc2ccnn2C[C@@H](CN(C)C)C1 248074440 BQGLMJSAUCTMQD-LBPRGKRZSA-N 280.372 0.440 0 40 CCAB Cc1cnn(CC(=O)N2CCOC[C@H]2c2ccn[nH]2)c1 257202638 AMRXWOTUQLZKHN-LBPRGKRZSA-N 275.312 0.515 0 40 CCAB CCn1ncc(C)c1CNCCN1CCOCC1 256053582 SANHKTWSUHRDDJ-UHFFFAOYSA-N 252.362 0.633 0 40 CCAB Cc1noc(C2CN(C(=O)[C@]3(C)CN(C)CCO3)C2)n1 257254918 KFFPTIICKSMPPW-ZDUSSCGKSA-N 280.328 0.025 0 40 CCAB Cc1csc(NC(=O)c2cn(C)c(=O)n(C)c2=O)n1 96756345 UILFXBUYJRXFRC-UHFFFAOYSA-N 280.309 0.101 0 40 CCAB NCC(=O)N1CC[C@@](O)(COc2cccc(F)c2)C1 585269486 WIZDWMDJZZDKTC-ZDUSSCGKSA-N 268.288 0.127 0 40 CCAB CCc1noc([C@H](C)N2CCN(C(C)=O)CC2)n1 42651721 UCSYFBAWWFDASN-VIFPVBQESA-N 252.318 0.857 0 40 CCAB C[C@@H](C(=O)N1CCC[C@H](n2cccn2)C1)n1cncn1 65611017 RAMCIIMDRGDLNX-RYUDHWBXSA-N 274.328 0.899 0 40 CCAB CC[C@H]1CN(C[C@@H]2CCCN(S(C)(=O)=O)C2)CCO1 96461280 HITVGYKIGFJMSN-STQMWFEESA-N 290.429 0.769 0 40 CCAB COc1ccc(/C=c2/sc3ncnn3c2=O)cc1 208242 SUKZTPQBMIEINA-UXBLZVDNSA-N 259.290 0.707 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc(C)c(F)c1 5251186 SZDDKCFXOBJNDU-UHFFFAOYSA-N 254.261 0.835 0 40 CCAB CC[C@@H](C(N)=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 5368557 CEQVHQPNJCLMJH-CVPUBMOQSA-N 250.298 0.281 0 40 CCAB CC1(C)CC(=O)c2cc([C@H]3OC[C@@H](O)[C@H]3O)[nH]c2C1 5462493 NCTHVEJTPJTEPK-JHJVBQTASA-N 265.309 0.963 0 40 CCAB O=C(O)C[S@](=O)CC(=O)Nc1ccc(F)cc1F 5511666 PPUGLYUCQHZSTM-SFHVURJKSA-N 277.248 0.737 0 40 CCAB CCn1ccc(C(=O)N2CCNC(=O)C2(C)C)n1 11738275 NBTJMGJHRRMJEO-UHFFFAOYSA-N 250.302 0.254 0 40 CCAB CC(C)(C)NC(=O)[C@H]1CCN([C@@H]2CCCNC2=O)C1 1889070563 ZFOVEUXCMDAVRD-WDEREUQCSA-N 267.373 0.502 0 40 CCAB O=C1NCCC[C@H]1N1CC(Cn2cc(Cl)cn2)C1 1848735863 PABXPNJWDNIZEM-LLVKDONJSA-N 268.748 0.747 0 40 CCAB CN(C)S(=O)(=O)N1CCN(Cc2cscn2)CC1 27434797 OQZGMGOVQZODDH-UHFFFAOYSA-N 290.414 0.067 0 40 CCAB CS(=O)(=O)NC[C@H](c1ccoc1)N1CCSCC1 245020787 MGYGSHSTHHZLCK-LLVKDONJSA-N 290.410 0.919 0 40 CCAB O[C@@H]1[C@H](O)CCN(C2CCCC2)C[C@H]1N1CCOCC1 2037849775 HWIYVJZQCNFDRI-KFWWJZLASA-N 284.400 0.057 0 40 CCAB CN1CCO[C@@H](C(=O)Nc2ccc3[nH]ncc3c2)C1 81245301 ZKKODCPMSUFCQG-GFCCVEGCSA-N 260.297 0.832 0 40 CCAB COc1ccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@@H]32)cc1 970264 PQEQQMOERRTKEW-CABZTGNLSA-N 281.333 0.845 0 40 CCAB Cn1c(CN2CCc3ccccc3C2)cc(=O)n(C)c1=O 11234235 WUNHDXZFVDCLAU-UHFFFAOYSA-N 285.347 0.642 0 40 CCAB COC[C@](C)(NC(=O)COc1ccc(F)cc1)C(N)=O 71900348 PXACPDZHOOYSGX-ZDUSSCGKSA-N 284.287 0.211 0 40 CCAB CC(C)(C)OC(=O)NC[C@H](O)CC[C@H](N)C(=O)O 2560750 OOAMGZCSNWGRDG-SFYZADRCSA-N 262.306 0.064 0 40 CCAB CCSc1nnc2n(N)c(=O)c3ccccc3n12 217597 GPRQXQPNMIKRDD-UHFFFAOYSA-N 261.310 0.870 0 40 CCAB Cc1nn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)c(=S)n1C 4690131 AYYZZHSYJJJJME-XVYDVKMFSA-N 255.299 0.515 0 40 CCAB O=C(NCCO)c1nn(-c2ccccc2Cl)nc1CO 21149002 MJTNPFIUTCLFSG-UHFFFAOYSA-N 296.714 0.135 0 40 CCAB O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1 100926996 HBXBVPGYGGGNQS-JIQZXMICSA-N 273.288 0.164 0 40 CCAB Cc1noc(C(C)C)c1C(=O)NC[C@](C)(O)C(=O)O 90275988 IDYDPOLLLHFUGR-LBPRGKRZSA-N 270.285 0.672 0 40 CCAB CC(=O)CCN1CCN(S(=O)(=O)c2cccnc2)CC1 29818140 MOUPAMNXJQTOIF-UHFFFAOYSA-N 297.380 0.367 0 40 CCAB O=C1CN(Cc2nc(-c3cccnc3Cl)no2)CCN1 57605224 GCIYOTGRSOXTTM-UHFFFAOYSA-N 293.714 0.717 0 40 CCAB COCCn1nc(C(=O)NC(C2CC2)C2CC2)ccc1=O 22885915 LJKXNIHHXZOZIG-UHFFFAOYSA-N 291.351 0.808 0 40 CCAB O=C(O)c1ccc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)cc1 37452925 LHCXKIJPLCAAMD-LLVKDONJSA-N 297.332 0.436 0 40 CCAB Cn1nccc1C(=O)N[C@]1(C(=O)O)CCSC1 43511085 XFCSIGGNGWVRJL-SNVBAGLBSA-N 255.299 0.110 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2cccc3c2OCCO3)CCO1 43702578 WGVCNHVPWFIVBQ-NSHDSACASA-N 293.275 0.383 0 40 CCAB CONC(=O)CS[C@@H](C)C(=O)Nc1cc(C)on1 25822112 QBVCKHARTKEVJV-ZETCQYMHSA-N 273.314 0.721 0 40 CCAB CN(C)[C@@H](CNC(=O)CN1CC[C@@H](O)C1)c1ccccc1 108479042 MWODVOUYTJBMGJ-CABCVRRESA-N 291.395 0.472 0 40 CCAB C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)n1cccn1 44697788 RFYXHZCNUCJUTC-NXEZZACHSA-N 271.342 0.090 0 40 CCAB CC[C@H](C)NC(=O)NCCc1nc(N)nc(N(C)C)n1 44945461 WUELKZSCPWDCKL-QMMMGPOBSA-N 281.364 0.160 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Oc1cc(OC)ccc1C(N)=O 12750349 OCJJOPAYHYWVAZ-SSDOTTSWSA-N 295.295 0.017 0 40 CCAB CN1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)CC1 4298355 UOVMFIQDEOSINK-RHYQMDGZSA-N 264.325 0.283 0 40 CCAB CCCCCNC(=O)C(=O)NCCCN1CCOCC1 170369894 WWHSSNDFAYOIBR-UHFFFAOYSA-N 285.388 0.131 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1 69327324 KPSJORKMGBMMGO-SECBINFHSA-N 263.297 0.890 0 40 CCAB CC(C)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)[C@@H](C)O 5223062 BWQSLRZZOVFVHJ-UKTARXLSSA-N 285.384 0.782 0 40 CCAB biogenic COCCNS(=O)(=O)c1ccc(OC)cc1OC 13939037 HDXTWULYYJLGQJ-UHFFFAOYSA-N 275.326 0.629 0 40 CCAB CN1CCN(NC(=S)NC(=O)c2ccccc2)CC1 4674981 MXCVBQAAYJPPBW-UHFFFAOYSA-N 278.381 0.453 0 40 CCAB COc1cc(CN[C@@H](C)C(=O)O)ccc1OCC(=O)O 62716923 NMZILLXDPJMQNK-QMMMGPOBSA-N 283.280 0.721 0 40 CCAB Nc1cc(N)nc(SCCN2CCOCC2)n1 19905448 VRAUDKLOCCTHSW-UHFFFAOYSA-N 255.347 0.065 0 40 CCAB CC(C)Cn1ccnc1CNC(=O)N[C@@H](C)CO 74534546 PAQLYKGPEXJMHX-JTQLQIEISA-N 254.334 0.719 0 40 CCAB Cn1nnc2c1CCN[C@H]2COCc1cccnc1 306143813 YNIJUJRMANVLHO-NSHDSACASA-N 259.313 0.614 0 40 CCAB CCNS(=O)(=O)N1CCC[C@H](C(=O)OCC)C1 37023777 CCKNCKXJJGMNOG-VIFPVBQESA-N 264.347 0.116 0 40 CCAB NC(=O)c1nc(CC(=O)NCc2ccccc2)no1 36358459 KCYHPLXLIZVYJR-UHFFFAOYSA-N 260.253 0.027 0 40 CCAB CCS(=O)(=O)[C@H]1C[C@@]1(CN)NC(=O)OC(C)(C)C 217968620 OBVVBOSAPFSJAV-KWQFWETISA-N 278.374 0.416 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccccc2)Cc2cn(C)nc21 72345647 OUVSFPJPZXJNCX-ZDUSSCGKSA-N 298.346 0.906 0 40 CCAB O=C(c1ccccc1)N(CCCO)[C@@H]1CCS(=O)(=O)C1 217411150 SBHGNZVYVXESIF-CYBMUJFWSA-N 297.376 0.698 0 40 CCAB CN(C)S(=O)(=O)N(C)CCOC(=O)[C@H]1CC=CCC1 78715088 IUSKTQHDSPUEGR-NSHDSACASA-N 290.385 0.624 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)NCCc1ccccc1)C1CC1 62021765 OTVIUMAOKWQJRA-MRXNPFEDSA-N 290.363 0.623 0 40 CCAB CN(C)c1ncc2c(n1)CN(C[C@H]1CCCO1)C2=O 46087068 RXNCBIZUWUQTMF-SECBINFHSA-N 262.313 0.677 0 40 CCAB COc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)cc1 40167043 CWMFOUWECLJMSB-WDEREUQCSA-N 282.321 0.390 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(c3ncnc4ccsc34)C2)N1 605697594 OAEOFNTYWICVGP-LBPRGKRZSA-N 289.320 0.480 0 40 CCAB CC(C)S(=O)(=O)N(C)CC(=O)NC1CCCC1 96447981 KHCYDHZVEFCIMS-UHFFFAOYSA-N 262.375 0.715 0 40 CCAB O=C([C@@H]1CN(C2CCC2)Cc2ccnn21)N1CCCO1 247876075 UBQGMSIPVLCSCB-ZDUSSCGKSA-N 276.340 0.956 0 40 CCAB O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)C1CCOCC1 257206790 BEWXXELWKQJGQX-IJLUTSLNSA-N 257.330 0.194 0 40 CCAB COC(=O)[C@@H]1CN(CC(N)=O)C[C@H]1c1ccccc1 252491659 LPRXOPGLZKAGLP-NWDGAFQWSA-N 262.309 0.360 0 40 CCAB CNC(=O)c1cnn2c(C3CCNCC3)ccnc12 257303276 SGNBQKNWDGNOQD-UHFFFAOYSA-N 259.313 0.556 0 40 CCAB Cn1cc(S(=O)(=O)NCCc2ccoc2)cn1 96120587 PHERFDDAAMVOJX-UHFFFAOYSA-N 255.299 0.534 0 40 CCAB O=C(c1ncccn1)N1CCC[C@@H](Oc2ccncn2)C1 575606119 SFNJZKGRRGYPBR-LLVKDONJSA-N 285.307 0.950 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1cc(C)c(F)cc1F 135415806 KDPPOLXZHUNEKE-NEPJUHHUSA-N 270.279 0.990 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1Cc1cn(C)cn1 585277729 XHVUGMUZFXJIIY-CQSZACIVSA-N 280.372 0.537 0 40 CCAB CCOCC(=O)N1CCN(Cc2c(C)noc2C)CC1 44448772 DCHBRPOSYXFUAT-UHFFFAOYSA-N 281.356 0.972 0 40 CCAB CCC(=O)NCC(=O)Nc1cccc(C(=O)OC)c1 69817226 SCFBUHUAQBPXFF-UHFFFAOYSA-N 264.281 0.938 0 40 CCAB COC(=O)CCCNC(=O)CN1CCCC[C@H]1C 40466123 ZUXJNDGLXMBSIV-LLVKDONJSA-N 256.346 0.930 0 40 CCAB CC(=O)Nc1ccccc1CN[C@H]1CCS(=O)(=O)C1 89265619 PWXBZPRFGOKSTH-LBPRGKRZSA-N 282.365 0.922 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC3(CN(C)C3)C2)cc1 1252170772 CITPRDVQUZPUAX-UHFFFAOYSA-N 266.366 0.931 0 40 CCAB CCOCCSc1ccnc2c1c(=O)n(C)c(=O)n2C 10217006 RCJSUDBKMDXDHA-UHFFFAOYSA-N 295.364 0.761 0 40 CCAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1O 5018742 WWORIZBWJCOEEN-XBXARRHUSA-N 292.247 0.378 0 40 CCAB C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 13828149 HGGAKXAHAYOLDJ-OJKLQORTSA-N 285.321 0.374 0 40 CCAB in-vitro O=C(NCc1cccnc1)C1=CCN(C(=O)C2CC2)C1 19339647 DOPVRSRDJMAUMI-UHFFFAOYSA-N 271.320 0.876 0 40 CCAB CNC(=O)[C@]1(C)CN(Cc2nccs2)CCO1 205678764 GDDDSULORBDEFH-NSHDSACASA-N 255.343 0.480 0 40 CCAB Cc1ccccc1OCC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)C1 107286737 RNERBWLWCSSCBW-AGIUHOORSA-N 279.336 0.622 0 40 CCAB CC(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 7109985 IJPLBHQCQJUCQX-QMMMGPOBSA-N 265.265 0.983 0 40 CCAB Cc1ccnc(N2CCN(c3cc(N(C)C)ncn3)CC2)n1 1889078557 ZAWHGFLUYDVYJU-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB O=C(CN1CSCC1=O)Nc1ncccc1O 40476551 QFKQKBFNODNHRK-UHFFFAOYSA-N 253.283 0.259 0 40 CCAB O=C(CN1CSCC1=O)NCc1cccc(C(=O)O)c1 37716655 DNMYTMUHMBCRLF-UHFFFAOYSA-N 294.332 0.534 0 40 CCAB CN(C)C(=O)NC1CC2(CCN(C(=O)[C@@H]3CCOC3)C2)C1 2056214990 YGXZZNRPCLYGFD-XIKARTHZSA-N 295.383 0.675 0 40 CCAB CCN1CCN([C@H]2COC3(CCNCC3)C2)CC1 20062114 XEMRDGWIXULDQK-CYBMUJFWSA-N 253.390 0.535 0 40 CCAB COCCOCC(=O)Nc1ccc(C(=O)N(C)C)cc1 40479875 PRFCYGTXTFOKOZ-UHFFFAOYSA-N 280.324 0.990 0 40 CCAB CCO[C@@H](C)C(=O)NCc1ccc(N2CCOCC2)nc1 40523603 ZRUXJYQLTRIUDO-LBPRGKRZSA-N 293.367 0.959 0 40 CCAB C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)[C@@H]1CCCO1 40501782 UIGHRZGVQUAMLL-CABZTGNLSA-N 298.364 0.631 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc(OCC(F)(F)F)nc1 40543975 OZSVSHFVVXQVBE-UHFFFAOYSA-N 298.242 0.712 0 40 CCAB CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1670995 ODDFQLKZDYVWPV-UHFFFAOYSA-N 265.317 0.183 0 40 CCAB biogenic O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1 2115314 IWIANZLCJVYEFX-NEPJUHHUSA-N 262.309 0.551 0 40 CCAB endogenous,in-man CC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1 101308421 XGENSLWVQPEOBM-AEOCFKNESA-N 281.308 0.129 0 40 CCAB O=C(O)CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21 20798480 FLIIRAIAYMHVAC-LLVKDONJSA-N 274.276 0.722 0 40 CCAB CCNS(=O)(=O)c1ccc(OCC(=O)OC)c(C)c1 6326219 VPBXXIITQTUQHU-UHFFFAOYSA-N 287.337 0.845 0 40 CCAB Cc1n[nH]cc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 6412589 VFEPIDIOIQLIGC-KATARQTJSA-N 265.269 0.535 0 40 CCAB C[C@@]12NC(=S)N[C@H](c3ccccc3O1)[C@@H]2C(N)=O 102449363 LLGXLATYNRJHFH-KBVBSXBZSA-N 263.322 0.416 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)cc1 389978 LEMKIENZHRTKEJ-UHFFFAOYSA-N 299.283 0.312 0 40 CCAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O 2616122 FXIGPASFALLPHG-ZCFIWIBFSA-N 254.267 0.198 0 40 CCAB in-vitro O=C(CCn1cncn1)NCc1ccnc(-n2cccn2)c1 32818503 LGRZWPIQKIOJDZ-UHFFFAOYSA-N 297.322 0.565 0 40 CCAB Cc1ncsc1C(=O)NC[C@@H]1CCS(=O)(=O)C1 46575473 JGQOTKOAWMLHIR-QMMMGPOBSA-N 274.367 0.616 0 40 CCAB CNC(=S)Nc1ccc(N2CCOCC2)c2nonc12 2766572 JQNNKNLWVRYBHD-UHFFFAOYSA-N 293.352 0.976 0 40 CCAB COC(=O)CSc1nnc(-c2cccnc2)n1N 533159 VKUIBYMPEWTKPW-UHFFFAOYSA-N 265.298 0.319 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@@H]2OCCN(C)[C@H]2C1 108529868 JMWHGJJRLNUKNK-UWVGGRQHSA-N 282.369 0.392 0 40 CCAB Cc1nn(-c2ccccc2)nc1C(=O)Nc1nc[nH]n1 23142877 LIWRASMTWMRIMM-UHFFFAOYSA-N 269.268 0.946 0 40 CCAB Cn1cc(NC(=O)CN2C(=O)C3(CCCC3)N=C2O)cn1 47536729 NVPMLUMOZCTTNS-UHFFFAOYSA-N 291.311 0.428 0 40 CCAB Cc1nnc(SCC(=O)Nc2ccccn2)n1N 20842301 ZEJCSFHZMUWSHM-UHFFFAOYSA-N 264.314 0.426 0 40 CCAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCO[C@@H](C)C1 24014694 PFBLEONKCIUCPU-AAEUAGOBSA-N 291.351 0.904 0 40 CCAB O=C1[C@H]2CCS(=O)(=O)[C@H]1CN(Cc1ccccc1)C2 100556987 YMOCOSUPMYKHFE-STQMWFEESA-N 279.361 0.875 0 40 CCAB O=C(C1[C@H]2CCCC[C@H]12)N(CCO)CCN1CCOCC1 104320215 PQFXTEKRBJGRHS-KBPBESRZSA-N 296.411 0.576 0 40 CCAB Cc1c(CCO)c(=O)[nH]n1C(=O)c1ccc(F)cc1 1390472 SXSFYTYEGVEWOP-UHFFFAOYSA-N 264.256 0.847 0 40 CCAB Cc1ccc(OCC(=O)N2CCO[C@@H](C(=O)O)C2)c(C)c1 43702318 LTVYJGWVVXLNPZ-CYBMUJFWSA-N 293.319 0.994 0 40 CCAB CCOCc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)CN1 37762380 CVZKJTINMZFVEU-KGLIPLIRSA-N 278.352 0.562 0 40 CCAB CCCN1CCC(NC(=O)c2nccnc2N)CC1 44895516 MAZQZFZMNNBQTB-UHFFFAOYSA-N 263.345 0.663 0 40 CCAB Cc1nc(CCNC(=O)[C@H]2CCC(=O)NC2)cs1 48112724 VEOUFLLOELVQKD-VIFPVBQESA-N 267.354 0.636 0 40 CCAB CCCN(CC(=O)OCC)C(=O)c1cnn(C)c1 38020163 OYFZRSSUPGPDRO-UHFFFAOYSA-N 253.302 0.835 0 40 CCAB Cc1ccc(F)cc1C(=O)N[C@@H](CC(N)=O)C(=O)O 62664469 IXPPKQQYBYLGIE-VIFPVBQESA-N 268.244 0.193 0 40 CCAB O=C(Nc1cc[nH]n1)[C@@H]1CC(=O)N(CC(F)(F)F)C1 48798798 JIWQRSUSMGPDNF-ZCFIWIBFSA-N 276.218 0.759 0 40 CCAB CCOC(=O)CCNC(=O)NCc1ccccn1 13328361 VMDMKRVDNDJSRH-UHFFFAOYSA-N 251.286 0.834 0 40 CCAB C[C@H](Sc1nnc(S[C@@H](C)C(N)=O)s1)C(N)=O 6085284 GPRAKMLZFFHWBT-IMJSIDKUSA-N 292.411 0.470 0 40 CCAB C[C@@]1(NC(=O)c2ccccc2C(=O)O)CCS(=O)(=O)C1 5024834 OHLHTXRNPUEPCX-CYBMUJFWSA-N 297.332 0.692 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCc2ccccc2Cl)C1 13733961 ALBYMVBLVCKZST-GHMZBOCLSA-N 275.757 0.588 0 40 CCAB Cn1ncc2c(=O)n(CC(=O)NC3CCCC3)cnc21 14246792 OTWJYPZOBMDBHU-UHFFFAOYSA-N 275.312 0.189 0 40 CCAB NC[C@@H]1CN(C(=O)CC[C@@H]2CCCCO2)CCO1 69383579 JCLRKXCBYMZIHL-NWDGAFQWSA-N 256.346 0.522 0 40 CCAB COc1cc(C(=O)OCC(=O)N2CCNC2=O)ccc1C 7147078 SWIMCKULOBVMGQ-UHFFFAOYSA-N 292.291 0.712 0 40 CCAB COCCN1CCN(Cc2cccnc2C)CC1=O 97051963 ZNBIRHNUDSSUAH-UHFFFAOYSA-N 263.341 0.681 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)CCn3ccnc3)CCO2)n1 76045746 JMGXZNFEBDFJNS-LLVKDONJSA-N 290.327 0.300 0 40 CCAB COC(=O)[C@]1(C)CCN(C(=O)CNCC(F)(F)F)C1 84673495 HPXKFIPDYDOYKH-SNVBAGLBSA-N 282.262 0.550 0 40 CCAB Cn1cc(NC(=O)[C@@H](c2ccccc2)n2cnnn2)cn1 95475521 LLHNCACNQQSWKL-GFCCVEGCSA-N 283.295 0.635 0 40 CCAB C[C@H](O)[C@H](C)S(=O)(=O)[C@@H](C)C(=O)N1CCCCC1 78834300 OQMDAUOGRJDKQC-DCAQKATOSA-N 277.386 0.572 0 40 CCAB CN(C)CCNC(=O)c1cccc(CN2CCOCC2)c1 22513604 ZSBUJJAPMYVXNJ-UHFFFAOYSA-N 291.395 0.810 0 40 CCAB CCc1nnc(COC(=O)c2c(C)noc2N)o1 32778475 LUXYMWBYVWXBAF-UHFFFAOYSA-N 252.230 0.868 0 40 CCAB CCC(=O)Nc1cc(-c2nnn(C)n2)ccc1C(=O)O 39389368 VCNFJJSOJRNAHR-UHFFFAOYSA-N 275.268 0.924 0 40 CCAB CC(C)OCCCNc1ncc(C(=O)O)c(=O)[nH]1 217673632 GKLYADORAKQTEI-UHFFFAOYSA-N 255.274 0.695 0 40 CCAB C[C@H]1CN(CC(=O)N2CCNC(=O)C2)c2ccccc21 71912944 YASIIYNRUQJEEZ-NSHDSACASA-N 273.336 0.569 0 40 CCAB CSc1ncc(CN[C@@H](C(=O)O)[C@@H](C)O)cn1 218769120 HRJHZOGIXKFYHV-HTRCEHHLSA-N 257.315 0.122 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(Cc2cncn2C)CCO1 72379858 YUVUIVDTIQQHCR-ZDUSSCGKSA-N 266.345 0.099 0 40 CCAB Cc1cc(=O)[nH]c(C2CCN(C(=O)c3cnccn3)CC2)n1 72363960 DSXPHVJEKZPHCH-UHFFFAOYSA-N 299.334 0.888 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)c1 85468713 JLLVBFFHNXHJDI-COPLHBTASA-N 295.335 0.565 0 40 CCAB Cn1ncc2c1CCC[C@@H]2NC(=O)c1nccnc1N 47490703 CSADQWLMSUWWEH-VIFPVBQESA-N 272.312 0.600 0 40 CCAB COc1ccc(CCNC(=O)COCC(=O)O)cc1 41072562 JLOMOHPQNUBDKY-UHFFFAOYSA-N 267.281 0.455 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)NC1CCCC1 339544988 GDXYIWDGWIGEEF-GFCCVEGCSA-N 267.373 0.646 0 40 CCAB CCN1C[C@H]2[C@@H](C1)N(C(=O)c1ncccn1)CC[C@H]2OC 96207944 GLFOGCAKHXTPFW-YNEHKIRRSA-N 290.367 0.658 0 40 CCAB Cn1nccc1C(=O)N[C@@H](c1ccccc1)c1nnn[nH]1 95335349 MKYPGPASGYYHQD-NSHDSACASA-N 283.295 0.453 0 40 CCAB CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CNCC2 257198355 ZYUHCVSELQNSIA-SNVBAGLBSA-N 275.356 0.500 0 40 CCAB CN(C)c1nccnc1[C@H]1CN(c2cnccn2)CCO1 257227136 FNWIYMDYJPIKCB-LLVKDONJSA-N 286.339 0.911 0 40 CCAB Nc1nccnc1[C@H]1CN(C(=O)C2(N)CCCC2)CCO1 257243868 IIXMZBJODRAJQT-SNVBAGLBSA-N 291.355 0.230 0 40 CCAB CCN(C)C(=O)c1nccnc1C[C@H]1CCN(C(C)=O)C1 257327572 XBWOMEKOOUZJDH-GFCCVEGCSA-N 290.367 0.979 0 40 CCAB CN(C)C(=O)[C@@H]1CCCCN1Cc1cnn(C)c1 257227399 FPCCMVWFDOEOHZ-LBPRGKRZSA-N 250.346 0.863 0 40 CCAB COC(=O)[C@@H](O)CNC(=O)c1ccccc1C(F)(F)F 95448393 WCVFFMRPRAKKDU-VIFPVBQESA-N 291.225 0.969 0 40 CCAB NC(=O)CN1CC[C@](O)(COc2cccc(F)c2)C1 585269279 ODWKZHPZTBXBFA-CYBMUJFWSA-N 268.288 0.127 0 40 CCAB O=C(Cn1cccnc1=O)N1CCOc2ccccc21 44933770 YQAJYYKAOHGWJJ-UHFFFAOYSA-N 271.276 0.669 0 40 CCAB CCOC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1 36657805 KQUXUOPZGDWEJF-SECBINFHSA-N 257.286 0.351 0 40 CCAB COC(=O)C[C@H](NS(=O)(=O)N(C)C)c1ccccc1 58215931 UFMZMNRBVUHZQH-NSHDSACASA-N 286.353 0.687 0 40 CCAB O=C(CN(CCO)CC1CC1)NC1CCN(C2CC2)CC1 64515967 CCWKTHGQDFWANW-UHFFFAOYSA-N 295.427 0.434 0 40 CCAB Cc1noc(CNC(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1 71847380 UNNMGHCTYPWBNP-UHFFFAOYSA-N 273.252 0.478 0 40 CCAB CC(=O)N1CCC(c2cncc(N3CC[C@@H](O)C3)n2)CC1 72365303 FAJPZAPEKWKZGZ-CYBMUJFWSA-N 290.367 0.774 0 40 CCAB Cc1ccccc1OCCCN(C)C(=O)[C@@H]1CNC(=O)N1 89696751 LVGHLZBGLNTVHD-LBPRGKRZSA-N 291.351 0.904 0 40 CCAB CC(=O)c1ccc(NC(=O)NCCc2nnn[nH]2)cc1 95112880 AAEHUCQQVOEPLQ-UHFFFAOYSA-N 274.284 0.767 0 40 CCAB CS(=O)(=O)N(CCCC(N)=O)c1ccc(F)cc1 14398904 CLWXXWVENBNIHX-UHFFFAOYSA-N 274.317 0.857 0 40 CCAB COc1ncccc1CNC(=O)c1nccnc1N 31321515 PJGAYEKSGXWBEA-UHFFFAOYSA-N 259.269 0.392 0 40 CCAB CN1C[C@]2(COCC1=O)CN(Cc1ccccc1)CCO2 2037980940 NTTNHOLEFRCEMF-MRXNPFEDSA-N 290.363 0.746 0 40 CCAB CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13 100165245 DNPZPPHKBCNQCS-GAINTDAFSA-N 279.292 0.078 0 40 CCAB C[C@@H](C(=O)Nc1cnccn1)n1nc2c(cc1=O)CCC2 575621500 XMDJNEXJTRMUPQ-VIFPVBQESA-N 285.307 0.722 0 40 CCAB O=C(O)CNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 20200638 SGCGWNLTDUNWJA-QMMMGPOBSA-N 280.255 0.379 0 40 CCAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)C3CC3)C2)n(C)n1 2332241620 ODVDTKAZZRXISE-QJPTWQEYSA-N 278.356 0.647 0 40 CCAB CN(Cc1cccs1)C(=O)Cn1ccc(=O)n(C)c1=O 30883641 RIGWEQRPJVVFME-UHFFFAOYSA-N 293.348 0.267 0 40 CCAB CC(=O)N(C)CC(=O)NCCc1cccc(F)c1 40505169 NURQQVZANQSBTN-UHFFFAOYSA-N 252.289 0.963 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCOC2)cc1 45743051 ADOSTYAQILETGY-JTQLQIEISA-N 298.364 0.361 0 40 CCAB Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C 895884 HLRUKOJSWOKCPP-REWJHTLYSA-N 278.308 0.265 0 40 CCAB COc1cc(OC)cc(C(NC(C)=O)NC(C)=O)c1 1714354 IWYHGWRPPSYDCV-UHFFFAOYSA-N 266.297 0.975 0 40 CCAB Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 29342633 WLUIQUZGNPAKRL-JTQLQIEISA-N 259.265 0.030 0 40 CCAB CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C 352315 AICIWZSILXCQOV-UHFFFAOYSA-N 251.290 0.056 0 40 CCAB C[C@H]1NC(=S)N(Cc2cn3ccccc3n2)C1=O 8280335 FOLRKWBZQYDKFN-MRVPVSSYSA-N 260.322 0.940 0 40 CCAB O=C(O)C[C@@H](Sc1ncnc2nc[nH]c12)C(=O)O 8615499 WRSZGFWPWZGNEB-SCSAIBSYSA-N 268.254 0.373 0 40 CCAB Cn1cc(/C=C/C(=O)NCC(C)(C)N2CCOCC2)cn1 52549931 YCXXPEBJZGTJTN-SNAWJCMRSA-N 292.383 0.660 0 40 CCAB COc1ccc(NC(=O)CC[C@@H]2NC(=O)NC2=O)cc1 33023468 JAFAVWDSWKCXLP-JTQLQIEISA-N 277.280 0.622 0 40 CCAB C[C@@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O 101681253 LOUMEWPLJSHQTK-NXRLNHOXSA-N 253.254 0.099 0 40 CCAB CN(C)CCCNS(=O)(=O)c1ccsc1C(=O)O 37370752 SNJSAMFNDAWOPS-UHFFFAOYSA-N 292.382 0.676 0 40 CCAB O=C(O)[C@@H]1C[S@@](=O)[C@H]2c3ccccc3C(=O)N21 12396500 HNMCOFXJWRAKBU-UYDXONCASA-N 251.263 0.357 0 40 CCAB COC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1cnn(C)c1 42648399 YXGGPKSNWOHIMV-SYTKJHMZSA-N 277.324 0.987 0 40 CCAB NC(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)c1N 26422906 OFPWCSLDNDYYIX-UHFFFAOYSA-N 287.201 0.847 0 40 CCAB Cc1cccnc1NC(=O)CN1CSCC1=O 44891340 RHMYGUQHOSQLQS-UHFFFAOYSA-N 251.311 0.861 0 40 CCAB COc1ccc(N(C)C(=O)CN2CCCC2=O)cn1 58270778 RFMXWDRYOFXJQT-UHFFFAOYSA-N 263.297 0.675 0 40 CCAB CN(Cc1ccc(F)cc1)C(=O)[C@@H]1C[C@H](O)CN1 36135006 IHNXFBIAFHBQDX-RYUDHWBXSA-N 252.289 0.507 0 40 CCAB COc1ccc(C[C@@](C)(NN)C(=O)O)cc1OC 21991870 RPCRUCVXKKSQBD-GFCCVEGCSA-N 254.286 0.553 0 40 CCAB C[C@@H](Sc1nnc2ccccn12)C(=O)NC(N)=O 8245054 HZTXNWRMMXYCOW-ZCFIWIBFSA-N 265.298 0.405 0 40 CCAB CCN(CC)C(=O)[C@@H]1CSCN1S(=O)(=O)N(C)C 69372947 GVHTXFZKNQJICQ-VIFPVBQESA-N 295.430 0.036 0 40 CCAB CCO[C@H](C)C(=O)NS(=O)(=O)c1cccc(OC)c1 69367515 BOLFQNAHKIORAI-SECBINFHSA-N 287.337 0.925 0 40 CCAB CNC(=O)c1nnn(-c2cccc(Br)c2)c1N 13655290 NHNAYDCJHCGKMD-UHFFFAOYSA-N 296.128 0.972 0 40 CCAB CN1CCO[C@H](CNCc2nc(-c3ccoc3)no2)C1 69589905 ZHLMPZBNSJZWBE-LLVKDONJSA-N 278.312 0.750 0 40 CCAB CC(=O)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 39538546 SSUYDJRDWAUODU-ZDUSSCGKSA-N 261.325 0.377 0 40 CCAB C[C@H](NC(=O)CN1CCOC[C@@H]1C(N)=O)c1cccs1 92229201 YMYVCFXBDCVOOL-VHSXEESVSA-N 297.380 0.111 0 40 CCAB COC[C@]1(C)NC(=O)N(CC(=O)N(C(C)C)C(C)C)C1=O 65518586 AVFSNNGCMSMJJQ-AWEZNQCLSA-N 299.371 0.589 0 40 CCAB CNC(=O)Cn1cnc2sc3c(c2c1=O)CCC3 7384587 UYRUHDBVAYKMCN-UHFFFAOYSA-N 263.322 0.693 0 40 CCAB CN(CCO)C[C@H](O)COCc1ccc2c(c1)OCO2 68048407 CYKZEPIZKIECDD-LBPRGKRZSA-N 283.324 0.217 0 40 CCAB NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 7683607 XJAFBKKEZLMKCM-SNVBAGLBSA-N 288.756 0.978 0 40 CCAB O=C(O)Cn1cc(C(=O)NC2CCCC2)ccc1=O 19746043 DPVKKVSBAFLFRQ-UHFFFAOYSA-N 264.281 0.605 0 40 CCAB CN1N=C(C(=O)N2CCC[C@H]2Cn2cccn2)CCC1=O 71866310 IZLKAFPFQHLUHT-NSHDSACASA-N 289.339 0.482 0 40 CCAB COCCN1CCC(CC(=O)N2CCN(C)CC2)CC1 71892990 UXAMHGPJFSZRQO-UHFFFAOYSA-N 283.416 0.509 0 40 CCAB Cc1cc(C)c(CNC(=O)CN(C)C(C)C)c(=O)[nH]1 75124672 KQSXHQONXDKOFR-UHFFFAOYSA-N 265.357 0.948 0 40 CCAB O=C(N[C@H]1CCO[C@]2(CCNC2)C1)c1cnccn1 306139769 UABFKMOTRKHTGT-GXFFZTMASA-N 262.313 0.118 0 40 CCAB CCOC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 33662906 HJOPVXPSBUPQEH-UHFFFAOYSA-N 286.353 0.863 0 40 CCAB CC(C)(C)OC(=O)NC[C@@H]1CCCCN1C(=O)CN 79408982 FOTDFRHBJOIXJF-JTQLQIEISA-N 271.361 0.851 0 40 CCAB COC(=O)c1cc(F)ccc1Cn1cnnc1[S@](C)=O 78995765 FUQRHELAANYVRW-HXUWFJFHSA-N 297.311 0.990 0 40 CCAB C[C@@](O)(CNC(=O)NC1CCOCC1)c1ccco1 175571194 KQPGXRYUFXOWHD-CYBMUJFWSA-N 268.313 0.965 0 40 CCAB CC(C)[C@@H](C)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 44343009 XTBGQEYGRGNOSW-MNOVXSKESA-N 276.402 0.819 0 40 CCAB CCN(CC)CCCNC(=O)c1c(N)cnn1CC 87873170 DFDPLQVDJGBHNE-UHFFFAOYSA-N 267.377 0.947 0 40 CCAB Cc1ccc(N)c(=O)n1CC(=O)N1CCC[C@H](C)C1 95097741 HPMFVSFUNUNTNN-JTQLQIEISA-N 263.341 0.997 0 40 CCAB CN(C)C[C@@H]1CO[C@]2(COCCN(C(=O)N(C)C)C2)C1 96051970 KQWLFWSXISIVSO-TZMCWYRMSA-N 285.388 0.337 0 40 CCAB O=C(N1CCCO1)[C@]12COC[C@H]1CN(C1CCOCC1)C2 96110139 HRZUCFONPSDNNJ-IUODEOHRSA-N 296.367 0.278 0 40 CCAB CN(C)C(=O)N1CCn2cc(Cn3cccn3)nc2C1 96059440 CANDGCRGAUBCSB-UHFFFAOYSA-N 274.328 0.625 0 40 CCAB O=C(NCCCn1cncn1)OCC(F)(F)F 48310051 BQKNKLBAZPYQEX-UHFFFAOYSA-N 252.196 0.957 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)C3=CCCC3)C[C@@H]2C1 96107943 ZQUYQWJIPYLLJH-QWHCGFSZSA-N 250.342 0.886 0 40 CCAB Cn1nccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C1CC1 239352665 ACYHZSHEYKZVNK-JOYOIKCWSA-N 262.313 0.207 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)c2cccnc2C)CC[C@@H]1O 257252932 JWTDFEQYJHBIIV-KBPBESRZSA-N 291.351 0.492 0 40 CCAB O=C(NC[C@@H]1CCOC1)[C@@H]1CCCN(c2cnccn2)C1 41367238 DWSGOMKISWOYLR-QWHCGFSZSA-N 290.367 0.846 0 40 CCAB C[C@@H]1O[C@H](C)[C@H](C(=O)N2CCO[C@@H](CC(=O)O)C2)[C@@H]1C 227559450 OQVCMRBZYJHWGL-OOTJXSFTSA-N 285.340 0.748 0 40 CCAB Cc1nc2c(c(N3CCN(C)CC3)n1)CCN(C)C2 19286221 UWIRVYIRXFABRI-UHFFFAOYSA-N 261.373 0.525 0 40 CCAB COC(=O)[C@H]1[C@@H]2C(=O)N(C[C@H]3CCCO3)C[C@@]23C=C[C@H]1O3 169706586 XXSHSQUHWOLXHX-LEQHPZHVSA-N 293.319 0.120 0 40 CCAB Nc1nonc1C(=O)NCc1ccc2c(c1)OCO2 129137 SQQRQRGGYYOTDH-UHFFFAOYSA-N 262.225 0.311 0 40 CCAB CNC(=O)NC(=O)COc1cccc(-c2nnco2)c1 29751694 XNXUXDUWYGQBRQ-UHFFFAOYSA-N 276.252 0.571 0 40 CCAB CN1CCN(CC(=O)NCCc2ccccc2)CC1 19589991 NLLIQNDTFGLBIG-UHFFFAOYSA-N 261.369 0.593 0 40 CCAB CCNC(=O)c1ncn2c1CC[C@H](C(=O)NC1CCC1)C2 2055771855 FEVDKULSKZTKRI-JTQLQIEISA-N 290.367 0.864 0 40 CCAB CO[C@H](CNC(=O)C(=O)Nc1ccon1)c1ccco1 206866634 LICCPYDOQNYLQX-SECBINFHSA-N 279.252 0.710 0 40 CCAB COc1ccc(NC(=O)CN[C@H]2CCS(=O)(=O)C2)cc1 20038636 KLJYNNJZKNYZKY-NSHDSACASA-N 298.364 0.410 0 40 CCAB O=C(O)CCC(=O)Nc1ccc(C(=O)O)c(O)c1 40342 OLYUBEFYXWWLDK-UHFFFAOYSA-N 253.210 0.894 0 40 CCAB COc1ccc([C@H](O)CNC(=O)c2cnccn2)cc1 31580507 QFUMYKNMYWUSOS-CYBMUJFWSA-N 273.292 0.949 0 40 CCAB Cc1cc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)n(C)n1 40512298 FANACXKQASVXGP-JTQLQIEISA-N 264.329 0.924 0 40 CCAB CCCCC[C@@H](O)CCCC(=O)OC[C@H](O)CO 2557905 ILJDYMFZBMWGGZ-VXGBXAGGSA-N 262.346 0.994 0 40 CCAB endogenous,in-man CCc1ccc(CNC(=O)N2CCO[C@H](C(N)=O)C2)s1 51687231 IZQFILPBGUYLMI-NSHDSACASA-N 297.380 0.706 0 40 CCAB COCCCNC(=O)c1ccccc1S(C)(=O)=O 32843924 DINRDUCYBGQXBM-UHFFFAOYSA-N 271.338 0.856 0 40 CCAB COC(=O)[C@H](CNS(=O)(=O)N(C)C(C)C)CC(C)C 71924112 CJRVGYSKJHMTOG-NSHDSACASA-N 294.417 0.996 0 40 CCAB COCCNC(=O)CN(C)CCc1ccccc1 53141352 GMLAKIVNAMDVOA-UHFFFAOYSA-N 250.342 0.924 0 40 CCAB CC(C)Cn1c(S)nc2c1c(=O)n(C)c(=O)n2C 100887290 RCXGFKNRYAZZSU-UHFFFAOYSA-N 268.342 0.378 0 40 CCAB CCCCC[C@@H](CC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 113599125 UZTJHMFXKSHSMS-YOVYLDAJSA-N 292.372 0.162 0 40 CCAB biogenic,in-vitro Cn1ncc2c(=O)n(C[C@H](O)c3ccccc3)cnc21 54722275 RRJLSVILXVHNNG-LBPRGKRZSA-N 270.292 0.864 0 40 CCAB COC(=O)N1CCC[C@H](N[C@H]2C[C@@H](C)N(C)C2)C1 110686983 VFHVTTPVQKWQLX-WOPDTQHZSA-N 255.362 0.899 0 40 CCAB S=c1[nH]nc(N2CCOCC2)n1C[C@@H]1CCCO1 12505165 PPRYRQSBWFHMST-VIFPVBQESA-N 270.358 0.956 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 100745365 SZDGAPWYJPRMQH-AYGWYOGXSA-N 263.293 0.796 0 40 CCAB O=C(CN1CCC[C@@H](C(=O)NCC2CC2)C1)NCC1CC1 47978840 BRPPDMMDXUFDMP-CQSZACIVSA-N 293.411 0.751 0 40 CCAB Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cn1 27156543 IYXHBKQEVHNZTK-UHFFFAOYSA-N 288.307 0.611 0 40 CCAB COCC(=O)NC1CCN(C(=O)CC(C)C)CC1 57619024 WQADAQLTOZHKLU-UHFFFAOYSA-N 256.346 0.786 0 40 CCAB COC[C@H](C)NC(=O)[C@@H]1COc2ccccc2O1 68968460 VPKZSROPMJNVIL-CABZTGNLSA-N 251.282 0.978 0 40 CCAB NC(=O)c1ccc(N2CCN(c3nccs3)CC2)nc1 44893583 ZVZOVIOMMRHKMC-UHFFFAOYSA-N 289.364 0.964 0 40 CCAB O=C([C@@H]1C[C@H](O)CN1)N1CCO[C@@H](c2ccc(F)cc2)C1 37818769 IFOLYWLOEJABIY-MELADBBJSA-N 294.326 0.448 0 40 CCAB CCCN(CCC)S(=O)(=O)N[C@@H]1CCCCNC1=O 44935826 NMLSCTGIUGFGMA-LLVKDONJSA-N 291.417 0.612 0 40 CCAB C[C@@H](NC(=O)c1ccccc1-n1cnnn1)[C@H]1CCCO1 48333828 YDBURGJXZMAVGI-ZWNOBZJWSA-N 287.323 0.960 0 40 CCAB CONC(=O)CNC(=O)c1ccc(Br)s1 48345983 ZWQHRMFZXCXJAH-UHFFFAOYSA-N 293.142 0.918 0 40 CCAB NC(=O)CN1CCC(NC(=O)c2ccc(Cl)o2)CC1 65412399 ILSOHPAZKRVEDW-UHFFFAOYSA-N 285.731 0.613 0 40 CCAB CCc1[nH]c(C(=O)OCC(=O)N(C)C)c(C)c1C(=O)OC 14140973 ZVZLILCCZZATLI-UHFFFAOYSA-N 296.323 0.917 0 40 CCAB Cc1nc2nc(CC(=O)O)[nH]n2c(=O)c1Br 6796090 ILTPHTYCLWEVCL-UHFFFAOYSA-N 287.073 0.116 0 40 CCAB Cc1cc(C)nc(N2CCN(CCC(=O)O)CC2)n1 4943302 YIIHMXQNAYXTML-UHFFFAOYSA-N 264.329 0.690 0 40 CCAB CC1CCN(CCS(=O)(=O)CCC(N)=O)CC1 15259654 UWWUOFVCLWLWMB-UHFFFAOYSA-N 262.375 0.009 0 40 CCAB Cc1cc(S(=O)(=O)N(C)C[C@@H](O)CN)ccc1Cl 19685588 SZWCPFCNDUQPBH-VIFPVBQESA-N 292.788 0.589 0 40 CCAB CC[C@@H](C)NC(=O)N1CCCC[C@H]1CNS(C)(=O)=O 69350409 SUALTMSNFRVGOE-MNOVXSKESA-N 291.417 0.898 0 40 CCAB CC(=O)N[C@@H](C)C(=O)Nc1cnc2c(c1)c(C)nn2C 71827412 PEMLFBUISMMDJB-QMMMGPOBSA-N 275.312 0.740 0 40 CCAB O=C(NCc1ccco1)N1CCC2(C1)OCCO2 71897507 NCEXCNOMVRUFHC-UHFFFAOYSA-N 252.270 0.938 0 40 CCAB Cn1c(=O)[nH]c(=O)c2cc(C(=O)c3ccccc3O)cnc21 9644683 UZGLSBLXTDYGCF-UHFFFAOYSA-N 297.270 0.558 0 40 CCAB O=C(Cn1cnnn1)N1CC=C(c2ccccc2)CC1 89827787 WHZBWWRPCBHTOJ-UHFFFAOYSA-N 269.308 0.989 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N[C@H]1CCNC[C@@H]1C 94345734 RENWBYSPMWFVFE-KWQFWETISA-N 286.401 0.313 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)c3cscn3)CCO2)n1 76045729 CDPLVAORNMSCAY-VIFPVBQESA-N 279.325 0.783 0 40 CCAB CO[C@H](CNC(=O)[C@H]1CC(=O)N(C)C1)C(C)(C)C 73219590 HKTUGIUCIDQGPQ-VHSXEESVSA-N 256.346 0.642 0 40 CCAB O=C(O)COc1cccc(CNCCOCCO)c1 62717081 NNSKNHVKIGDDSK-UHFFFAOYSA-N 269.297 0.249 0 40 CCAB CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)c2ccco2)O1 95984359 COBNMCRTNDYDDR-ONGXEEELSA-N 266.297 0.645 0 40 CCAB CCS(=O)(=O)CCN(CC(C)(C)O)C(C)C 89272362 VVBSLTKFGLZUDA-UHFFFAOYSA-N 251.392 0.902 0 40 CCAB CN1CCN(C(=O)CSc2ccccn2)CC1 33733030 AHBGPSKFGYOOEA-UHFFFAOYSA-N 251.355 0.948 0 40 CCAB CCOC[C@H]1CN(c2ccc3nncn3n2)Cc2ccnn21 306135076 OHFZKDBOAMCANR-GFCCVEGCSA-N 299.338 0.919 0 40 CCAB CCNS(=O)(=O)c1ccc(OC)c(C(N)=S)c1 218302229 HOVXZTIWRBRJQS-UHFFFAOYSA-N 274.367 0.628 0 40 CCAB O=Cc1cccc(OCC(=O)N2CCC(O)CC2)c1 72226305 WBRFICMLRSDARC-UHFFFAOYSA-N 263.293 0.861 0 40 CCAB CNCCN1C(=O)CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]21 72425234 PQMKTYOLAINVHD-QWHCGFSZSA-N 291.399 0.442 0 40 CCAB Cn1cc(C(=O)NC[C@](C)(O)c2cccs2)nn1 217581014 NCXHFAFMCPUQGW-NSHDSACASA-N 266.326 0.514 0 40 CCAB COC(=O)[C@@H]1[C@H](O)CCCN1Cc1cncs1 188775898 OWCYMFVUEYYZQE-ZJUUUORDSA-N 256.327 0.641 0 40 CCAB Cn1cc(CN2CC(c3nn(C)c4nccnc34)C2)cn1 72385828 OAWXKESQUXDXBK-UHFFFAOYSA-N 283.339 0.696 0 40 CCAB Cc1nc(N)n(CC(=O)NCc2ccccc2)c(=O)c1C 49411029 XTQRDYLUFBSPKH-UHFFFAOYSA-N 286.335 0.759 0 40 CCAB Cc1nn(C)c2cn(CC(=O)NCc3ccncc3)nc12 41124233 DIRBGUULUNAWIG-UHFFFAOYSA-N 284.323 0.790 0 40 CCAB CC[C@@H](CO)NC(=O)NCCN1CC=C(C)CC1 225440003 LDVWMHVOMFJZMR-LBPRGKRZSA-N 255.362 0.709 0 40 CCAB O=C(O)[C@H]1CCN(c2nc3ccsc3c(=O)[nH]2)C1 96515919 FMZXLJBMDPDWHO-LURJTMIESA-N 265.294 0.896 0 40 CCAB Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@H]2CC(=O)N3C)c1 96183762 UPTQYKJEXUNTBA-QWHCGFSZSA-N 294.376 0.989 0 40 CCAB CN1C(=O)[C@H](c2cccnc2)CC12CCN(CCO)CC2 96261167 YPNHPMGLSBZHJO-AWEZNQCLSA-N 289.379 0.854 0 40 CCAB CCOC(=O)c1cnn(CCC(N)=O)c1C(F)F 96469095 YINBQCIUYFPCPH-UHFFFAOYSA-N 261.228 0.873 0 40 CCAB CNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(CC(C)C)C[C@H]12 96082954 PVPWGNUGUHOACV-QJPTWQEYSA-N 288.413 0.124 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCc3nnc(C)n3C2)no1 97198478 IJZLIPWIEXHXNR-VIFPVBQESA-N 261.285 0.628 0 40 CCAB CS(=O)(=O)N1CCC2(CN(C(=O)c3cccnc3)C2)C1 96202613 DBXZKGPZPBDNEW-UHFFFAOYSA-N 295.364 0.189 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)[C@H](C)N)CC1 242554626 MPQULKGKLABZIE-DLOVCJGASA-N 267.373 0.772 0 40 CCAB CNCC(=O)N1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1 257233703 GQIDKYJRJIWECD-ZFWWWQNUSA-N 278.352 0.637 0 40 CCAB Cc1cn(C)c([C@@H]2CCN(C(=O)CN3CCOCC3)C2)n1 257259272 KXPIEWOZVYSIGE-CYBMUJFWSA-N 292.383 0.377 0 40 CCAB COCCN1CCC[C@@]2(C1)CN(c1ncccn1)C2=O 585099694 YLJYDPJUZOXQRG-CQSZACIVSA-N 276.340 0.552 0 40 CCAB CC1(C)C[C@@H]2CN(C(=O)CC[C@@H](N)C(=O)O)CC[C@@H]2O1 585286488 RRTQXPJLSXXSQM-MXWKQRLJSA-N 284.356 0.595 0 40 CCAB Cn1cc(Cl)cc1C(=O)Nc1cnn(CC(N)=O)c1 53413756 KVLYLYNHDZWZNS-UHFFFAOYSA-N 281.703 0.613 0 40 CCAB CO[C@H]1CCN(C2CCN(C(=O)c3cnccn3)CC2)C1 1565522119 QWOMCPCKVUMWJB-ZDUSSCGKSA-N 290.367 0.802 0 40 CCAB CCC(=O)NCc1nc(C)cc(N2CCOCC2)n1 96120892 DIPYFKNVJMLCGX-UHFFFAOYSA-N 264.329 0.648 0 40 CCAB Cn1cc(Br)c2c(c1=O)NC(=O)CO2 1776010898 HDIGSJNVFXZWOT-UHFFFAOYSA-N 259.059 0.479 0 40 CCAB COCCNC(=O)CCc1nc2ccccc2[nH]c1=O 15829548 AAGMHVBZNQAEDS-UHFFFAOYSA-N 275.308 0.618 0 40 CCAB Cc1cc(O[C@@H]2CCN(S(=O)(=O)C3CC3)C2)cc(=O)o1 206968026 UCAZEXYUMDBDTP-SNVBAGLBSA-N 299.348 0.894 0 40 CCAB CO[C@H]1[C@H](CNC(=O)Cc2cc(C)no2)COC[C@H]1OC 643585380 DYUXESWHIDRHJY-QKCSRTOESA-N 298.339 0.318 0 40 CCAB CC(C)(C)[C@H]1CNC(=O)[C@H]1C(=O)NCC1CCOCC1 585149890 YANANBQPBZQYTM-NWDGAFQWSA-N 282.384 0.938 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ncnc2c1CCCC2 1888834777 TYOLNVGIWQHEHX-VIFPVBQESA-N 295.364 0.272 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ncncc2F)CCO1 1888844616 OMEIHSSMBXPYFH-SNVBAGLBSA-N 266.276 0.100 0 40 CCAB CC(C)[C@H](Cn1nccn1)NS(=O)(=O)c1cccnc1 238855792 JXYLMYCEDDQRFU-LBPRGKRZSA-N 295.368 0.676 0 40 CCAB CC(C)C(=O)N1CCC(C(=O)N2CCOCC2)CC1 32903910 COOZUEYAMYOVPK-UHFFFAOYSA-N 268.357 0.740 0 40 CCAB Cc1nocc1C(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1 1565542350 QMVVRNCPCBBICM-RISCZKNCSA-N 279.340 0.633 0 40 CCAB CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)c1cccnc1C(N)=O 1565548306 AMKVHUUPESLSQP-UMNHJUIQSA-N 289.335 0.820 0 40 CCAB CSCCNC(=O)CS(=O)(=O)c1ccc(N)cc1 1726544 IDCLLRIWBBVAEE-UHFFFAOYSA-N 288.394 0.522 0 40 CCAB Cc1cccc(OCCNC(=O)CN2CCOCC2)c1 20940056 XYGZXNQTHHKEKV-UHFFFAOYSA-N 278.352 0.822 0 40 CCAB C[C@H](O)CNc1c(NCc2ccccc2)c(=O)c1=O 101667942 UHEHAOAUYFKQNA-VIFPVBQESA-N 260.293 0.687 0 40 CCAB O=C(O)c1ccc(N[C@H]2CCS(=O)(=O)C2)cc1 32501054 LTIKJTYCQUTXSZ-JTQLQIEISA-N 255.295 0.984 0 40 CCAB O=C(CCn1cccn1)NCc1nc(C(=O)O)cs1 90932449 CASRBFNEZPWAKK-UHFFFAOYSA-N 280.309 0.744 0 40 CCAB COCc1ccc(C(=O)N2CCN(C=O)CC2)cc1 8558177 DLBUMFPJKHRUFI-UHFFFAOYSA-N 262.309 0.747 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@H]1CC(=O)N(CC2CC2)C1 46217927 BQSMDFVWQDRGPU-JTQLQIEISA-N 282.340 0.313 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1ccc(OC)cc1 9913986 QDBZDVADSMNQLE-NSHDSACASA-N 280.324 0.199 0 40 CCAB O=C(c1ccncn1)N1CCC2(CCCNC2=O)CC1 108533611 QJRYXBGECMITAN-UHFFFAOYSA-N 274.324 0.609 0 40 CCAB Cc1cc(C)n2nc(C(=O)N3CCC[C@@H]3C(=O)O)nc2n1 37435118 NIWDNNUVLYQLHD-SECBINFHSA-N 289.295 0.430 0 40 CCAB CCOC(=O)C[C@@H]1CN(C(=O)OCC)CCC1=O 26898679 QKTKTOATHQWWBK-SECBINFHSA-N 257.286 0.987 0 40 CCAB Cc1ccc(-c2nnc(CN3CCNC(=O)C3)o2)cc1 25916781 ARLXEKZOTOVUBZ-UHFFFAOYSA-N 272.308 0.977 0 40 CCAB C[C@@H](CNC(=O)c1ccc[nH]c1=O)Cn1cccn1 47421236 MSIPGRQAQXWQNR-JTQLQIEISA-N 260.297 0.638 0 40 CCAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)O 26468547 YFBDJJOJAATEQT-UHFFFAOYSA-N 273.310 0.709 0 40 CCAB C[C@@H](C(=O)N(C)C)N1CCN(c2ccccc2O)CC1 57312415 AUWMZUKQWROIJZ-LBPRGKRZSA-N 277.368 0.991 0 40 CCAB COc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1 3061057 XTNKZRCIOGPBOT-MRVPVSSYSA-N 252.270 0.131 0 40 CCAB biogenic Cn1ccc(C(=O)N[C@H](C(N)=O)c2ccccc2)cc1=O 44611878 XJOGRERZIKBNJJ-ZDUSSCGKSA-N 285.303 0.342 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2C)cc1 44915517 AMPPPRNUYVSZOY-JTQLQIEISA-N 298.364 0.456 0 40 CCAB Cc1cnc(C(=O)N[C@H](C)CN2CCOCC2)cn1 44940360 DPZQSVVXBVVIJP-LLVKDONJSA-N 264.329 0.236 0 40 CCAB C[C@@H](C(=O)Nc1ncccn1)N1CCC(O)CC1 58378053 AUQFUCTXMAINLU-VIFPVBQESA-N 250.302 0.260 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)CCO1 27967243 YEBROSQNXDGGBE-SSDOTTSWSA-N 279.749 0.483 0 40 CCAB CC(C)[C@H](N)C(=O)N1CCN(Cc2cccnc2)CC1 37818442 PXKLOCVCXVMWCY-AWEZNQCLSA-N 276.384 0.709 0 40 CCAB NC(=O)NC(=O)COC(=O)c1c(F)cccc1F 3396805 UAKKEUQBEOJSLZ-UHFFFAOYSA-N 258.180 0.317 0 40 CCAB O=C(NCC(=O)N1CCCC1)[C@H]1COc2ccccc2C1 12903838 XWBYVWPRBPTGFS-CYBMUJFWSA-N 288.347 0.976 0 40 CCAB Cc1noc([C@H](C)N2CCN([C@H]3CCOC3=O)CC2)n1 69368734 KXCPQCLFWQRLAO-ONGXEEELSA-N 280.328 0.372 0 40 CCAB C[C@@H]1CN(C(=O)[C@H]2CCCO2)CCN1C(=O)[C@@H]1CCCO1 17024008 UEBBWVYZXXJFEZ-UPJWGTAASA-N 296.367 0.404 0 40 CCAB CCCC1(CC(=O)N[C@H]2CCOC2=O)OCCO1 4108589 SPMJKYOWJJTSNL-VIFPVBQESA-N 257.286 0.351 0 40 CCAB in-vitro CC(=O)NCCCC(=O)N1CCC[C@H](n2cccn2)C1 69453612 DDWIVYRKQYDNDR-ZDUSSCGKSA-N 278.356 0.963 0 40 CCAB O=C(C1CCC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 69413874 YYVBOFJTYGPZII-LLVKDONJSA-N 257.355 0.965 0 40 CCAB CN1CCO[C@@H](CNCc2nc(-c3cccnc3)no2)C1 69899264 INUANFMUPKWQNN-LBPRGKRZSA-N 289.339 0.552 0 40 CCAB Cc1ccc(=O)n(CC(=O)NC2(C(=O)O)CCCCC2)n1 69901324 NUKMFDSICHTNIP-UHFFFAOYSA-N 293.323 0.455 0 40 CCAB NC[C@H]1CCN(Cc2cnc(N3CCOCC3)nc2)C1 67673873 WCVUEIKGWNSKDN-GFCCVEGCSA-N 277.372 0.094 0 40 CCAB COC(=O)c1cc(=O)n(Cc2ccc(OC)cc2)c(=O)[nH]1 96179332 WBZGKCWAYOYQKM-UHFFFAOYSA-N 290.275 0.380 0 40 CCAB CCNC(=O)C(=O)Nc1cccc(-c2n[nH]c(C)n2)c1 77707158 RDWYBYRYGWDFQB-UHFFFAOYSA-N 273.296 0.855 0 40 CCAB CN1CCO[C@H](CNC[C@H](O)COCc2ccco2)C1 72254054 ULJDXKXUQHIVLH-GXTWGEPZSA-N 284.356 0.077 0 40 CCAB CC(C)Cn1cc(C(=O)OC[C@@H]2CNC(=O)C2)cn1 97081490 BBMJNRVGBYAWAD-JTQLQIEISA-N 265.313 0.832 0 40 CCAB O=C(CCOC[C@H]1CCCO1)N[C@@H]1CCc2nccn2C1 97197539 KHOVGYDHCHTHAL-CHWSQXEVSA-N 293.367 0.900 0 40 CCAB COC(=O)CNC(=O)c1cc(-c2ccccc2)nn1C 72404026 WXNKWQSLGDLBJC-UHFFFAOYSA-N 273.292 0.990 0 40 CCAB CCCS(=O)(=O)N(C)C[C@@H](O)CN1CCC(C)CC1 95974700 AVWGRXOVOHLGSC-CYBMUJFWSA-N 292.445 0.751 0 40 CCAB C[C@H](CC(=O)O)NC(=O)Cn1nnc2ccccc21 95947083 BGEYKRBGQZGGCK-MRVPVSSYSA-N 262.269 0.411 0 40 CCAB Cc1ccccc1CNC(=O)C[S@](=O)CCO 95993729 RKLNGCALSPQHGJ-KRWDZBQOSA-N 255.339 0.352 0 40 CCAB CCO[C@@H]1C[C@](CO)(NC(=O)CN(C)C)C1(C)C 188896736 PETQQZRNCUOQPW-ZWNOBZJWSA-N 258.362 0.230 0 40 CCAB Cc1c[nH]nc1[C@@H]1CCCN1C(=O)CN1CCOCC1 72364161 UFYGTANJJFFGSY-LBPRGKRZSA-N 278.356 0.714 0 40 CCAB CNc1c(Br)cncc1S(N)(=O)=O 72210823 IJLPZXLIVFFAGL-UHFFFAOYSA-N 266.120 0.533 0 40 CCAB COCCS(=O)(=O)NC[C@H](c1ccccc1)N(C)C 36191780 QGGFYBJFTZFYAP-CYBMUJFWSA-N 286.397 0.855 0 40 CCAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1CC(N)=O 72366599 QHZJZUVIZPWFSJ-ZDUSSCGKSA-N 291.351 0.386 0 40 CCAB O=C(NC[C@H](O)Cn1ccccc1=O)c1ccco1 211127889 ASFFITHQJZBKIU-JTQLQIEISA-N 262.265 0.232 0 40 CCAB CC(C)N1C(=O)C[C@@H](NC(=O)C2CC=CC2)C1=O 81806949 RWMPSUWIIJPPEW-SNVBAGLBSA-N 250.298 0.605 0 40 CCAB Cn1cc(N)cc(I)c1=O 222889363 GGLKHTQZNXTBLP-UHFFFAOYSA-N 250.039 0.572 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)NCc1ccco1 225649828 MVQKXRFPUCDJFB-UHFFFAOYSA-N 262.265 0.917 0 40 CCAB C[C@H]1CC[C@@H](C)N1[C@H](C)C(=O)NCCNC(=O)N(C)C 195556435 BNNLSLGYAYYWCQ-GRYCIOLGSA-N 284.404 0.635 0 40 CCAB C[C@]1(O)[C@H](CO)O[C@@H](Oc2ccccc2)[C@@](C)(O)[C@@]1(C)O 43509477 XHRFLHCENKCREB-ZQNQSHIBSA-N 298.335 0.036 0 40 CCAB O=C(N[C@H]1CNC[C@@H]1C(=O)O)OCc1ccccc1 199784741 VNCNZXSGXXEPGT-QWRGUYRKSA-N 264.281 0.585 0 40 CCAB CN1CCC[C@](O)(CN2CCCC[C@@H]2CCO)C1 41124040 XSTLTFYNPAJUAG-ZIAGYGMSSA-N 256.390 0.680 0 40 CCAB CC(=O)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2C 96143001 QINCIVSAZAYHEF-ZDUSSCGKSA-N 280.349 0.768 0 40 CCAB O=C1CN(C2CCNCC2)C(=O)[C@@H](c2ccccc2)CN1 91689972 DGYPFGZXEFXRFK-CQSZACIVSA-N 287.363 0.481 0 40 CCAB CCN(C(C)=O)[C@H]1CC[C@H](NC(=O)[C@H](C)N)CC1 242425586 BPUWEXIETKKOOD-DLOVCJGASA-N 255.362 0.629 0 40 CCAB CC(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)CC1 257257550 KQBRPRMHGAYVHC-MGPQQGTHSA-N 298.383 0.026 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)C1 257286140 PKLMPDOGPXMCBS-HNNXBMFYSA-N 294.399 0.846 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CC2(O)CCCCC2)[C@H]1O 257259401 KYEOUKZSTDNKKG-NQBHXWOUSA-N 271.357 0.726 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)Cn3cccn3)CCO2)n1 257298113 RKFOBWWVGJPSBS-LLVKDONJSA-N 275.312 0.515 0 40 CCAB COc1ccccc1CNC(=O)[C@H]1CNCCN1C(C)=O 257225177 FFESNFYQBGWBLE-CYBMUJFWSA-N 291.351 0.132 0 40 CCAB O=C(O)Cn1cc(C(=O)NCc2ccccc2)ccc1=O 257197906 MXMUPSZROHEPQQ-UHFFFAOYSA-N 286.287 0.863 0 40 CCAB O=C1Nc2ccccc2N[C@@H]2CS(=O)(=O)C[C@@H]2N1 575422914 XSMUIOUQZWLQOF-ZJUUUORDSA-N 267.310 0.399 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccnc(C)c1 585287978 KOUIZBCBXIAIEF-MCIONIFRSA-N 294.351 0.891 0 40 CCAB CCN(CC)CCCNC(=O)c1nn(CCF)cc1N 685936204 JWZQOMDIBKTCPS-UHFFFAOYSA-N 285.367 0.897 0 40 CCAB Cc1ccc(C(=O)NCCNC2=NCCCN2)cc1F 58366164 OORSPCWMMARFGC-UHFFFAOYSA-N 278.331 0.803 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)C[C@@H]2CCCO2)CC1 69901875 KFWBTWDCEDQTSN-NEPJUHHUSA-N 256.346 0.081 0 40 CCAB COC[C@]1(C)NC(=O)N(Cc2csc(C)n2)C1=O 66083285 QZDGEWWNPBWPED-NSHDSACASA-N 269.326 0.908 0 40 CCAB NC(=O)CN1C(=O)C[C@]2(CCc3ccccc32)C1=O 96004439 DJJIPCHCWCGEDM-AWEZNQCLSA-N 258.277 0.115 0 40 CCAB COc1ncccc1C(=O)N1C[C@H]2[C@@H](N)CC[C@H]2C1 186925382 MDNRHCOBIWDHSO-WCQGTBRESA-N 261.325 0.900 0 40 CCAB CCc1nc(Cn2cc(C(C)=O)c(=O)n(C)c2=O)cs1 96469080 OGPCWQDHGAIAEW-UHFFFAOYSA-N 293.348 0.817 0 40 CCAB COC(=O)c1ccc(/C=C2/NC(=S)NC2=O)cc1 275737 UTJPDMSFFBJCJB-RMKNXTFCSA-N 262.290 0.818 0 40 CCAB Cn1cc(CN2CC3(CC(=O)N(CC4CC4)O3)C2)cn1 1549167499 PMUWWFVHHJCYFZ-UHFFFAOYSA-N 276.340 0.548 0 40 CCAB CCS(=O)(=O)N1CCC[C@@H](Oc2ccncn2)C1 575604804 FOYOJYKSJSMRAD-SNVBAGLBSA-N 271.342 0.670 0 40 CCAB CCS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O 11891159 NYNHAVLNFKMZBJ-JTQLQIEISA-N 257.311 0.622 0 40 CCAB CCS(=O)(=O)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 5222177 MLMYVSGNKLIYPU-SNVBAGLBSA-N 286.328 0.870 0 40 CCAB O=C1[C@H](CN2CCOCC2)CC[C@@H]1CN1CCOCC1 17300672 FGJDJQZYWYTSJE-OKILXGFUSA-N 282.384 0.246 0 40 CCAB NC(=O)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O 19074524 MYSDTAYQAZKHMT-QMMMGPOBSA-N 270.672 0.398 0 40 CCAB Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)cnn1C 19553195 CGYWCTAQOOGZSN-UHFFFAOYSA-N 292.383 0.665 0 40 CCAB CN(C)C(=O)[C@@H]1CN(c2ccc(F)cc2)CCN1 205705653 AVPCDQUVZDERMG-LBPRGKRZSA-N 251.305 0.692 0 40 CCAB CS(=O)(=O)N1CC[C@@H](S(=O)(=O)Cc2ccco2)C1 206694183 BZSYKMXXNFEDJM-SNVBAGLBSA-N 293.366 0.228 0 40 CCAB CCNC(=O)NCc1nnc2ccc(N3CCCC3)nn12 238873382 NLGMHZQAZKCXRJ-UHFFFAOYSA-N 289.343 0.544 0 40 CCAB CN1CCO[C@](Cc2ccc(F)cc2)(C(=O)NCCO)C1 1848355163 GRUKRNCXHGSZNL-HNNXBMFYSA-N 296.342 0.178 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](Oc2ccccn2)C1 238964295 YUMYQTIMPSJLFL-LLVKDONJSA-N 263.297 0.197 0 40 CCAB CCOc1ccc(-c2noc(CNS(C)(=O)=O)n2)cn1 238908562 SACNVBPKZFCVDE-UHFFFAOYSA-N 298.324 0.580 0 40 CCAB CC(C)C(=O)N1CCO[C@]2(CCCCN(C)C2=O)C1 2037983811 GYDLMWSUIVIHQD-CQSZACIVSA-N 268.357 0.882 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3ccccc3)[C@H]2C1 1565542096 LNVZRCZFVGFTHW-STQMWFEESA-N 294.376 0.793 0 40 CCAB COCCCNC(=O)C(=O)Nc1cccc(F)c1 4583711 IZVZISJHFXEDME-UHFFFAOYSA-N 254.261 0.917 0 40 CCAB CCc1cc(=O)[nH]c2nnc(SCC(=O)OC)n12 9018326 XESKAUUFKQBOMQ-UHFFFAOYSA-N 268.298 0.245 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCc1ccccc1Cl 9995430 SOMOIIWIPZHZPZ-SNVBAGLBSA-N 284.743 0.843 0 40 CCAB CC(C)=CCN1CCN(CC(=O)N2CCOCC2)CC1 40466299 XKROVOQYJPRTKL-UHFFFAOYSA-N 281.400 0.429 0 40 CCAB COc1ccc(CCNC(=O)[C@@H]2C[C@@H](O)CN2)cc1OC 20433910 MPWAULFJVFYTEV-NEPJUHHUSA-N 294.351 0.085 0 40 CCAB CNC(=O)CN(CCc1ccccc1)S(C)(=O)=O 574511 NEMNDGOFIPFXJF-UHFFFAOYSA-N 270.354 0.237 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1C[C@@H]1CCS(=O)(=O)C1 40501905 CHPKVQXOIQNPBI-VIFPVBQESA-N 294.332 0.125 0 40 CCAB Cc1nn2cccnc2c1C(=O)NC[C@@H]1CCCO1 40554894 FRVNYBJXJKNHDB-JTQLQIEISA-N 260.297 0.947 0 40 CCAB Cc1ccnc(NC(=O)CN2CCS(=O)(=O)CC2)c1 45875834 IJAPBLBBMRTQFJ-UHFFFAOYSA-N 283.353 0.059 0 40 CCAB O=C(CCN1C(=O)CCC1=O)Nc1nccs1 11637712 OECHMORAJGQXMI-UHFFFAOYSA-N 253.283 0.621 0 40 CCAB Cc1cccc(N2CCN(S(N)(=O)=O)CC2)c1 36924424 KZCSVJHVCLDEOB-UHFFFAOYSA-N 255.343 0.321 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1ccccc1 4619573 PBDWTGXAHHERGR-UHFFFAOYSA-N 299.290 0.062 0 40 CCAB CC(C)Cc1c(N)nc(NCCC[C@@H](N)C(=O)O)[nH]c1=O 4633117 BVEJPIWWMOWUNG-SECBINFHSA-N 297.359 0.155 0 40 CCAB C[C@H](C(N)=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 32777306 SSWGCPJOKOCZLI-LLVKDONJSA-N 293.342 0.847 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1cccnc1 100136907 JERWRHFLMJMVBC-BJDJZHNGSA-N 274.276 0.352 0 40 CCAB in-vitro O=C(CN1CCOCC1)NCc1ccc(F)cc1 21822380 QAEHXWXFDLPBEP-UHFFFAOYSA-N 252.289 0.774 0 40 CCAB COC(=O)CCNC(=O)c1cc(N)nc(Cl)c1 58167259 MSWRYAKKPYENIT-UHFFFAOYSA-N 257.677 0.610 0 40 CCAB O=C(O)[C@H]1CCN(S(=O)(=O)c2cccnc2)C1 62119860 CUBNSDANWYAEOG-QMMMGPOBSA-N 256.283 0.177 0 40 CCAB O=C(C[C@@H]1NCCNC1=O)OCCc1ccccc1 35910709 NLBYZPUORCPDFM-LBPRGKRZSA-N 262.309 0.250 0 40 CCAB in-vitro O=C(N[C@H]1CCS(=O)(=O)C1)N1CCCCCC1 3309121 JFSYAZFVJXQHRJ-JTQLQIEISA-N 260.359 0.759 0 40 CCAB O=C(Nc1nccs1)N[C@@H]1CCCCNC1=O 44968122 JYQIYYBVSLOZCB-SSDOTTSWSA-N 254.315 0.933 0 40 CCAB Cc1nnc2ccc(NCCCN3CCOCC3)nn12 20723821 RPBZJYGPJODTEL-UHFFFAOYSA-N 276.344 0.567 0 40 CCAB NC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 48230152 VUXLWUAPRLRQTF-LLVKDONJSA-N 289.401 0.305 0 40 CCAB Cn1c(=O)c(CS(=O)(=O)CC(=O)O)cc2ccccc21 62710786 LNVWXYFBAWJSSB-UHFFFAOYSA-N 295.316 0.538 0 40 CCAB CCONC(=O)Cc1csc(N2CCCC2=O)n1 48421665 ZSZCGPPTULDMDH-UHFFFAOYSA-N 269.326 0.880 0 40 CCAB CN(CCN(C)S(=O)(=O)N(C)C)c1ccccc1 69351353 BHITZHOTSQRFLU-UHFFFAOYSA-N 271.386 0.861 0 40 CCAB CCc1nnsc1C(=O)N[C@H](C)C(=O)N1CCOCC1 49465145 VEOUCLHQEWKHSA-MRVPVSSYSA-N 298.368 0.078 0 40 CCAB CC1(C)Cc2sc3c(=O)n(CC(N)=O)cnc3c2CO1 13733387 JKEKUDFDELYXRV-UHFFFAOYSA-N 293.348 0.795 0 40 CCAB CN(CC(=O)NC(C)(C)C)c1ncnc2c1cnn2C 14267970 SSAPBXDFJASVAN-UHFFFAOYSA-N 276.344 0.714 0 40 CCAB C[C@@H](CC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1)C1CC1 68028963 SSWGXSBHMWDGIJ-CMPLNLGQSA-N 288.413 0.963 0 40 CCAB Cc1c(NC(=O)C2=COCCO2)cccc1-n1cnnn1 9218029 GPVXHDIPAIUPCI-UHFFFAOYSA-N 287.279 0.797 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)c1cc(F)cc(F)c1 9314418 OTKLKPHENVHFMU-UHFFFAOYSA-N 292.307 0.674 0 40 CCAB NC(=O)c1cnn2c1NC[C@H](CNCCc1ccco1)C2 71888671 NRORZTUOGJWMRO-JTQLQIEISA-N 289.339 0.449 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)[C@@H](C)SC)CC1 71881934 CAPYIEPRCCSHBQ-NEPJUHHUSA-N 290.429 0.280 0 40 CCAB Cc1n[nH]c([C@@H]2CN(CCOC[C@@H]3CCCO3)CCO2)n1 76048305 OQKRNQVTZXWMNO-STQMWFEESA-N 296.371 0.682 0 40 CCAB CC(C)(C)c1n[nH]c([C@H]2CN([C@@H]3CCOC3=O)CCO2)n1 76049758 UPUAABFWKWHLOA-NXEZZACHSA-N 294.355 0.791 0 40 CCAB Cn1nccc1CN[C@@H](C(N)=O)c1ccc(F)cc1 97146828 MUBFLZRWZAWXKU-GFCCVEGCSA-N 262.288 0.875 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)CN(C)C3CC3)CCO2)n1 72300375 ATXINCWCEIJOAO-NSHDSACASA-N 279.344 0.107 0 40 CCAB O=C(NC[C@H](O)CO)Nc1cccc2cnccc12 84494059 MDEINCMOGZVNGC-JTQLQIEISA-N 261.281 0.710 0 40 CCAB CC(C)CNC(=O)[C@H](NS(C)(=O)=O)C(C)(C)C 84544286 MLFYIQVTFUDPIP-VIFPVBQESA-N 264.391 0.723 0 40 CCAB CC[C@@H](NC(=O)N1CCO[C@H](C(N)=O)C1)c1ccncc1 74439699 OQSYLVXAKPRTSF-NEPJUHHUSA-N 292.339 0.428 0 40 CCAB CN(C)CC[C@@H]1CN(C(=O)N(C)C)Cc2ccnn21 306126612 FAHJAHKBAHBGQI-GFCCVEGCSA-N 265.361 0.873 0 40 CCAB CCOC(=O)C1=C(C)N=C(NN)N[C@H]1c1ccccc1 408732281 TVQPASCRZGLQQK-LBPRGKRZSA-N 274.324 0.987 0 40 CCAB Cc1nc([C@@H]2CCN(c3ncccn3)C2)cc(=O)[nH]1 72385412 HJPGQXPRDLYZDX-SNVBAGLBSA-N 257.297 0.862 0 40 CCAB NC[C@H](O)CNc1ccc(N2CCOCC2)c(F)c1 39023025 ZFBUTKXYLNLAHV-NSHDSACASA-N 269.320 0.394 0 40 CCAB Cc1cc(NC(=O)Cc2noc(C(=O)NC(C)C)n2)no1 40288361 LSOWEXGMDARQCL-UHFFFAOYSA-N 293.283 0.685 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC(=O)CN 83318344 JMOMHGOKJCMSLB-ZJUUUORDSA-N 271.361 0.897 0 40 CCAB CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)c1ccccc1 96486995 MIKQNDUMYHCDAO-QWHCGFSZSA-N 278.352 0.997 0 40 CCAB O=C(N[C@@H]1CCO[C@]2(CCNC2)C1)c1ccco1 96209554 WOSVGBLASOEXNO-ZWNOBZJWSA-N 250.298 0.921 0 40 CCAB CO[C@@]1(C)C[C@H](NC(=O)c2nccnc2N)C1(C)C 96443855 FSAROGIZVCPPRH-SDBXPKJASA-N 264.329 0.992 0 40 CCAB Cn1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)nn1 96103543 PDQRMXVHBAHOST-UHFFFAOYSA-N 271.280 0.952 0 40 CCAB CCOC(=O)[C@]1(CN)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O 242547707 KTEVUIMHNZVWHN-YRGRVCCFSA-N 297.376 0.705 0 40 CCAB C[C@H]1CCCC[C@H]1Cn1c(=O)nc(N(C)C)n(N)c1=O 255187498 DXWJREUBDPNGAF-UWVGGRQHSA-N 281.360 0.011 0 40 CCAB O=C(c1ccnnc1)N1CCO[C@H](CCc2ccncn2)C1 257309923 UCXRUWKZZSUXNN-CQSZACIVSA-N 299.334 0.740 0 40 CCAB O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)C1(c2ccccc2)CC1 585285029 LKVSEILXMMUKAN-BNOWGMLFSA-N 291.347 0.203 0 40 CCAB Cc1ccnc(CC(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)c1 585279851 QPEKMKJGWIFBCF-BZPMIXESSA-N 291.351 0.016 0 40 CCAB COC[C@@H]1Cc2c(ncn2C)CN1C(=O)c1cc(C)no1 585094781 MOVHCRUXHCKFHJ-JTQLQIEISA-N 290.323 0.930 0 40 CCAB c1ncn(C[C@@H]2CCCCN2Cc2nnnn2C2CC2)n1 69626631 MLRDKPYXKSYATL-LBPRGKRZSA-N 288.359 0.654 0 40 CCAB O=C1CCSC[C@H](C(=O)NCCc2ccncc2)N1 75171492 XDFRTUVZBGHGTP-LLVKDONJSA-N 279.365 0.362 0 40 CCAB CN(C)c1nc(CN2C(=O)[C@@H]3CCCN3C2=O)ns1 83855404 HQTKYBMMGUSVKB-ZETCQYMHSA-N 281.341 0.531 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)COc2ccccc2)CCO1 91292388 WSSBDIDYNKTUFB-GFCCVEGCSA-N 279.292 0.768 0 40 CCAB CNC(=O)[C@]1(C)CCCN(Cc2cnc(N(C)C)nc2)C1 19746663 TXQQYRRRVFJBJS-OAHLLOKOSA-N 291.399 0.891 0 40 CCAB Cn1cc(CN2CCO[C@@H](C(=O)NC3CCCC3)C2)cn1 19747729 OTKBPQXFZJGGAS-CQSZACIVSA-N 292.383 0.680 0 40 CCAB O=C(Cn1ncccc1=O)N1CC[C@@H](OCC2CC2)C1 390830258 JTXWGAFCOZVAQE-GFCCVEGCSA-N 277.324 0.271 0 40 CCAB O=C(N=c1cco[nH]1)C(=O)NCC1(c2ccsc2)CC1 1888914754 PTDILRNWBOTUAE-UHFFFAOYSA-N 291.332 0.945 0 40 CCAB COC(=O)c1c(SCC(=O)NC2CC2)nc(=O)[nH]c1C 31618385 FXINBWQHZAWYGD-UHFFFAOYSA-N 297.336 0.236 0 40 CCAB CCCCCC(=O)N1CCC2(CC1)NC(=O)NC2=O 32908003 QKNVMEJPUPTFCJ-UHFFFAOYSA-N 267.329 0.767 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)CC3(O)CCC3)C[C@@H]21 1074241814 PANVMVBDUNESDX-STQMWFEESA-N 282.384 0.613 0 40 CCAB CC(C)CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 424152 DRRFVWUJTPHQQY-UHFFFAOYSA-N 289.335 0.852 0 40 CCAB COC(=O)[C@@H](C)Sc1nc(O)c2cn[nH]c2n1 4249728 QBJXSYFHGSIZTN-SCSAIBSYSA-N 254.271 0.712 0 40 CCAB CCCC(=O)Nc1nnc(SCC(N)=O)s1 4328603 GLPWRDHYIBYQSV-UHFFFAOYSA-N 260.344 0.854 0 40 CCAB CNC(=O)[C@]1(n2cccn2)CCCN(Cc2cn[nH]c2)C1 2055772226 KIEPZGKSKNXDAU-AWEZNQCLSA-N 288.355 0.344 0 40 CCAB C[C@H]1C[C@H](C)CN(CCNC(=O)Cc2nonc2N)C1 19462564 ZJNZYUSBGRXQOL-UWVGGRQHSA-N 281.360 0.288 0 40 CCAB COC(=O)/C=C/Cn1c(=O)oc2cccnc2c1=O 20031654 DWJJIFXXJXGOQG-HWKANZROSA-N 262.221 0.079 0 40 CCAB CN1C(=O)CC(C(=O)O[C@@H]2CN3CCC2CC3)CC1=O 1669005 GFRDYTOOPXKFLG-LLVKDONJSA-N 280.324 0.019 0 40 CCAB COC(=O)[C@]12C=C[C@H](C1)n1c(=O)n(-c3ccccc3)c(=O)n12 1669171 RUNSTSIGRXNREW-ABAIWWIYSA-N 299.286 0.184 0 40 CCAB CCOC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2139385 LDBZWPHCKWRGAF-MJBXVCDLSA-N 292.379 0.665 0 40 CCAB biogenic O=C(NCCCn1cccn1)[C@@H]1CC(=O)N(C2CC2)C1 45901276 HLTYMIJYIJTGNJ-LLVKDONJSA-N 276.340 0.400 0 40 CCAB Cc1cc(C)nc(-n2nc(C)cc2OS(C)(=O)=O)n1 10382261 XYSWSUSJSGABFM-UHFFFAOYSA-N 282.325 0.926 0 40 CCAB CN1CCN(C(=O)COC(=O)c2ccccn2)CC1 8091756 SMLYVIUUHFKZRI-UHFFFAOYSA-N 263.297 0.012 0 40 CCAB Cc1cc(N2CCC[C@H]2C(=O)N(C)C)n2ncnc2n1 32853546 MTOBRYJSEPYIEB-JTQLQIEISA-N 274.328 0.490 0 40 CCAB CCc1ccc(-n2ncc3c(=N)n(N)cnc32)cc1 103707190 RCTOXCSORKKSAV-UHFFFAOYSA-N 254.297 0.978 0 40 CCAB COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2 490894 XXSHSQUHWOLXHX-VUABOHJTSA-N 293.319 0.120 0 40 CCAB biogenic CN1N=C(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)CCC1=O 46493802 PFGYLURXQCNJCA-NWDGAFQWSA-N 279.340 0.765 0 40 CCAB CCC(=O)NCCN1CCN(c2ncccn2)CC1 57061615 RUXVCJMWGYBVJR-UHFFFAOYSA-N 263.345 0.125 0 40 CCAB COc1ccc(Cc2c(O)nc(=O)[nH]c2O)c(OC)c1 1267168 NLFMJZOEFHKFMO-UHFFFAOYSA-N 278.264 0.789 0 40 CCAB O=C(NC[C@H]1CCOC1)[C@@H]1CCCN(c2cnccn2)C1 106060261 DWSGOMKISWOYLR-CHWSQXEVSA-N 290.367 0.846 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc21 43229116 YZMAYHYEGHFLAA-NSHDSACASA-N 280.349 0.946 0 40 CCAB O=C(c1cn(Cc2ccccc2)nn1)N1CCOCC1 26242795 JFNUPDQWUPAWFC-UHFFFAOYSA-N 272.308 0.799 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCOC[C@H]1C 26846302 YLYJLIGPTZLXRL-SSDOTTSWSA-N 260.315 0.701 0 40 CCAB COc1ncccc1NC(=O)Cn1ccccc1=O 44954499 SGVUTMUERTVNAA-UHFFFAOYSA-N 259.265 0.891 0 40 CCAB CC(C)N1CC[C@@H](NC(=O)NC[C@@H]2CCCO2)C1 69203614 LTSGIXRJTRXFNV-NEPJUHHUSA-N 255.362 0.947 0 40 CCAB Cc1noc([C@H](C)N2CCN([C@@H]3CCOC3=O)CC2)n1 69368729 KXCPQCLFWQRLAO-GXSJLCMTSA-N 280.328 0.372 0 40 CCAB C[C@@H]1c2cccn2CCN1CCCNS(C)(=O)=O 49067052 DZBSXCHEVPNMKD-LLVKDONJSA-N 271.386 0.804 0 40 CCAB CS(=O)(=O)NCCC(=O)Nc1cccc(F)c1 49065465 CBIJDZFSCKMVOT-UHFFFAOYSA-N 260.290 0.704 0 40 CCAB CC(C)OC(=O)[C@H](CC(=O)O)NCc1cccnc1 4412559 MPQSFMRKPYRDLB-NSHDSACASA-N 266.297 0.966 0 40 CCAB CN1CCN(c2cc(N)ccc2S(C)(=O)=O)CC1 15443672 DOUDCOIBGXDQBS-UHFFFAOYSA-N 269.370 0.424 0 40 CCAB O=C([C@H]1CCCN1)N1CCN(c2ccccn2)CC1 19410101 IIGYZKGJNXVELX-GFCCVEGCSA-N 260.341 0.482 0 40 CCAB Cc1cc(C(=O)NCCn2nc(C)cc2C)n(C)n1 28573872 XUFPMEJBXGUBCT-UHFFFAOYSA-N 261.329 0.972 0 40 CCAB COC(=O)CN(Cc1cnn(C)c1)C(=O)C1CCC1 71899792 WHXSOCFOSWBGIF-UHFFFAOYSA-N 265.313 0.722 0 40 CCAB C[C@H](NCc1nnnn1C1CC1)[C@@H](C)n1cccn1 71882102 HJIOMGXIXLFZSQ-VHSXEESVSA-N 261.333 0.944 0 40 CCAB CC1CCN(C[C@@H](O)CN2CC(n3cccn3)C2)CC1 72254016 BRWQZLPYPGXCRT-OAHLLOKOSA-N 278.400 0.833 0 40 CCAB Cn1cnnc1NC(=O)CNC(=O)c1cc(F)cc(F)c1 97379612 AATFMZLARPUILY-UHFFFAOYSA-N 295.249 0.462 0 40 CCAB CCCc1ncc(C(=O)NC[C@H](C)S(N)(=O)=O)s1 95454119 UPLLHYWFPPCTHH-ZETCQYMHSA-N 291.398 0.502 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)[C@@H]3CCOC3)CCO2)n1 89289715 BOFIUVVJISQFJQ-NXEZZACHSA-N 280.328 0.304 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@@H](C)C1CC1 9950585 HSKSOQGXQJBAQX-ZETCQYMHSA-N 265.313 0.219 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)CC1 36532820 IXEURNCUEORGCA-ZJUUUORDSA-N 298.339 0.786 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCCCn1ccnc1 35206555 XKOJXENWDLLGAY-XQHKEYJVSA-N 289.335 0.912 0 40 CCAB CC(=O)N1CCn2c(nnc2[C@H]2CCCCN2C(C)=O)C1 72374015 YUPHLDVWWKAPND-GFCCVEGCSA-N 291.355 0.714 0 40 CCAB CN(C)S(=O)(=O)c1cnn(-c2ccccn2)c1 72238950 UEYKOCTVWOUPHZ-UHFFFAOYSA-N 252.299 0.518 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)CCc1cscn1 78911053 LQVXELCVJOQZIB-UHFFFAOYSA-N 267.354 0.813 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)CN)cc1 218581928 HBZQZJJTIIEXSH-MGPQQGTHSA-N 282.409 0.806 0 40 CCAB CCn1cc(CN(C)C(=O)[C@@]2(C)CN(C)CCO2)c(C)n1 72378280 BHHREHFFLSGCDP-OAHLLOKOSA-N 294.399 0.891 0 40 CCAB CCCCN1CN=C(NS(=O)(=O)C(C)C)NC1 40387290 DNRSJYNMTZWWLQ-UHFFFAOYSA-N 262.379 0.291 0 40 CCAB CC(C)CNC(=O)C(=O)Nc1cccc(-n2cnnc2)c1 49548710 SYXSZSNEGLMGDF-UHFFFAOYSA-N 287.323 0.978 0 40 CCAB CC(C)(CC(N)=O)NC(=O)c1cnn2c1CCCC2 195561412 ZVMNWGITKYFMTM-UHFFFAOYSA-N 264.329 0.603 0 40 CCAB COC(CN1CCC([C@H](C)NC(C)=O)CC1)OC 225453184 LTEFRGYCJFMOIU-JTQLQIEISA-N 258.362 0.842 0 40 CCAB O=C(NCCCN1CCOCC1)[C@@H]1CCc2[nH]cnc2C1 225509077 ALHAVVTWPRSLSX-GFCCVEGCSA-N 292.383 0.353 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1cnc(C(C)C)s1 195553982 YFNZPCNNEMUCET-IUCAKERBSA-N 269.370 0.983 0 40 CCAB CCOc1cc([C@H](N)c2n[nH]c(N)n2)ccc1OC 95534482 BBVIAECODSFRNZ-JTQLQIEISA-N 263.301 0.842 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1 96053638 CKSRAUMVTQDPRG-DGCLKSJQSA-N 294.376 0.931 0 40 CCAB O=C(CCN1C(=O)CCC1=O)N[C@H]1C=CCCC1 96466096 XIYQWGPSMQIVID-JTQLQIEISA-N 250.298 0.750 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)NC[C@@H]2CO 91303597 QEMZDNGDJSMWFR-RNCFNFMXSA-N 270.329 0.352 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccncc1 96055812 CAVMXRPADYTKAW-OLZOCXBDSA-N 281.381 0.690 0 40 CCAB Cc1cccc([C@H](C)S(=O)(=O)C[C@H](O)CO)c1 96452970 XRGOETPWDPQQOL-CMPLNLGQSA-N 258.339 0.824 0 40 CCAB Cc1ccncc1NC(=O)C(=O)NCCN(C)C(C)C 96410746 AFWYJJSIYWVOQH-UHFFFAOYSA-N 278.356 0.785 0 40 CCAB Cn1ccc(C(=O)NCC(=O)N2CCCCCC2)n1 96192350 UEYPKMKNGPCXBI-UHFFFAOYSA-N 264.329 0.553 0 40 CCAB CN1C(=O)CCC[C@@]12CCCN(S(C)(=O)=O)C2 96049983 PKUBBFNHGWODPU-NSHDSACASA-N 260.359 0.423 0 40 CCAB c1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1 96183369 AOQGMTLLSJHROB-QWHCGFSZSA-N 298.350 0.609 0 40 CCAB COC(=O)CCCC(=O)N(C)[C@@H]1CCCN(C)C1 97378112 IWDKBRUXEHRGNX-LLVKDONJSA-N 256.346 0.882 0 40 CCAB CC(=O)N1C[C@H]2C3(CCNCC3)CC[C@@]2(C(=O)N(C)C)C1 96143787 MQBVFXVAXSFZTF-XJKSGUPXSA-N 293.411 0.703 0 40 CCAB COc1nc(CNC(=O)c2cccs2)nc(N(C)C)n1 575603863 LZVPVIVYPHCYMM-UHFFFAOYSA-N 293.352 0.938 0 40 CCAB CN(C)C[C@]12COC[C@H]1CN(C(=O)C1CC(F)C1)C2 585108232 ALNUOACGYJDOAR-QKVQEHJESA-N 270.348 0.771 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccon2)cc1 44413130 BVONNQLVPOIDIZ-UHFFFAOYSA-N 295.320 0.295 0 40 CCAB CN1CCO[C@H](CNCc2cccc3c2OCO3)C1 69351396 IFUMRHVQIXQVPT-GFCCVEGCSA-N 264.325 0.836 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)C[C@H](C)OC)CC1 69950953 DGTTYMBHYWSJSS-RYUDHWBXSA-N 258.362 0.327 0 40 CCAB COCCNC(=O)N1CCCN([C@H]2CCSC2)CC1 1565522260 LXEAJRYZHCJXHG-LBPRGKRZSA-N 287.429 0.856 0 40 CCAB Cc1c(C(=O)N2CC(O)C2)c(=O)oc2ccccc12 89568333 MGBKUPXYBCTBNR-UHFFFAOYSA-N 259.261 0.918 0 40 CCAB O=C(CN1CCC[C@@H](N2CCCC2)C1)NC1CC1 71810961 CWFNTGYHHGOYTB-CYBMUJFWSA-N 251.374 0.825 0 40 CCAB O=C1OC[C@H](COCCCCOC[C@H]2COC(=O)O2)O1 214505023 HZGBRTQAXNTXCC-UWVGGRQHSA-N 290.268 0.871 0 40 CCAB Cc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 12139624 PFMMRNNHEYISFM-GHMZBOCLSA-N 282.390 0.855 0 40 CCAB CCn1nccc1[C@@H]1C(C(=O)OC)=C(C)Nc2ncnn21 17022085 HVAIRCGIGOULKW-LLVKDONJSA-N 288.311 0.956 0 40 CCAB Cn1cnnc1CN1CCO[C@H](C(=O)N2CCCCC2)C1 1888834818 YXIUTISWYBNFKG-LBPRGKRZSA-N 293.371 0.028 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2cc(C3CC3)ncn2)CCO1 1889070779 LBELKKHUSXZDGU-CYBMUJFWSA-N 288.351 0.838 0 40 CCAB O=C(O)[C@H]1CC12CCN(C(=O)[C@@H]1COCCO1)CC2 262408548 IQZSEVKGRJTYAW-ZJUUUORDSA-N 269.297 0.115 0 40 CCAB CN1CCCC[C@@]2(CN(Cc3cnn(C)c3)CCO2)C1=O 2037978251 KVKMJMYATUGJJY-OAHLLOKOSA-N 292.383 0.633 0 40 CCAB C[C@H](O)C(=O)NCCCCCC(=O)O[C@H](C)C(=O)O 2060999913 PLCNEEVPJCANQK-DTWKUNHWSA-N 275.301 0.060 0 40 CCAB NCCc1c[nH]c2ccc(OC[C@H](O)COCCO)cc12 1823645 LXOPUQTWMGOMKY-GFCCVEGCSA-N 294.351 0.418 0 40 CCAB biogenic CC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)NCc2ccccc2)C1 2055739013 HMJPTXLQGLFNLW-RBSFLKMASA-N 288.347 0.939 0 40 CCAB O=S(=O)(NCCn1ccn2nccc12)c1cccnc1 206745824 MZGJPOWGYIKTFQ-UHFFFAOYSA-N 291.336 0.509 0 40 CCAB O=C(/C=C/c1ccco1)N1CC[C@@H](N2C(=O)CNC2=O)C1 585331042 AHAVTKLIXUZZHN-HMDXOVGESA-N 289.291 0.446 0 40 CCAB C[C@@H](C(=O)NCc1ccc(F)cc1)S(C)(=O)=O 40105231 MSXDVKBVONNNQH-QMMMGPOBSA-N 259.302 0.875 0 40 CCAB CC(=O)NCCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 36685031 HPIMDKYSLLAQRG-NOZJJQNGSA-N 278.308 0.467 0 40 CCAB CCn1nnc(NC(=S)NC(=O)c2ccccc2)n1 557543 CMJKQTIWYYEECS-UHFFFAOYSA-N 276.325 0.820 0 40 CCAB NC(=O)[C@H]1COCCN1C(=O)c1ccc2ncccc2c1 91780752 XRPHONWRBIIFQN-CYBMUJFWSA-N 285.303 0.561 0 40 CCAB CCOC(=O)c1c(=O)[nH]c(=O)n2c1[nH]c1ccccc12 1608294 NXOMCKXBQJUTHU-UHFFFAOYSA-N 273.248 0.646 0 40 CCAB O=c1[nH]c(=O)n([C@H]2CCOC2)cc1Br 1704103 DOMUCMNWSIUBDN-YFKPBYRVSA-N 261.075 0.261 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(O)cc1 3507847 QBTOBNOSZXDAJC-MRVPVSSYSA-N 280.280 0.783 0 40 CCAB CC(=O)Nc1cc(CCN)cc(NC(C)=O)c1CCN 3845580 VOJFBJLTVMMALJ-UHFFFAOYSA-N 278.356 0.606 0 40 CCAB CN1CCCN(C(=O)CNC(=O)c2ccccc2F)CC1 2648740 UCPRYRKQHOVFEZ-UHFFFAOYSA-N 293.342 0.720 0 40 CCAB Cn1c(=O)c2nc(Cc3cccs3)[nH]c2n(C)c1=O 8616171 NUMLXNCZORXRJO-UHFFFAOYSA-N 276.321 0.613 0 40 CCAB C[C@@H]1CN([C@H](C)CNC(=O)c2ccc[nH]c2=O)C[C@@H](C)O1 32828525 JNKZHCZZKGRSQH-IJLUTSLNSA-N 293.367 0.602 0 40 CCAB CCOC(=O)N[C@H](CNS(C)(=O)=O)CC(C)C 32923816 CFWOVVNLJSTLKZ-VIFPVBQESA-N 266.363 0.696 0 40 CCAB CO[C@@H](C)[C@@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C 20470446 SYBDAXBOJJGQCQ-TZQJONAQSA-N 299.367 0.284 0 40 CCAB CCOc1cccc(N2CCN(CC(=O)NC)CC2)n1 106936448 DUJOGCOHIFIKGE-UHFFFAOYSA-N 278.356 0.348 0 40 CCAB Cc1cc(C)cc(C2(C(=O)NCCS(N)(=O)=O)CC2)c1 56863295 ZTDRXONQCWBYQG-UHFFFAOYSA-N 296.392 0.740 0 40 CCAB COC(=O)/C=C\NC(=O)c1ccccc1C(=O)OC 104138900 JCCGXBSLRZAEQR-FPLPWBNLSA-N 263.249 0.890 0 40 CCAB CN(Cc1cccc(N(C)C)c1)Cc1nc(N)nc(N)n1 89923098 RHVWMYPXZPEBDP-UHFFFAOYSA-N 287.371 0.734 0 40 CCAB C[C@H]1CN(C)c2ccccc2CN1C(=O)c1n[nH]c(O)n1 89941201 QGLIZWUGQMTFCJ-VIFPVBQESA-N 287.323 0.991 0 40 CCAB CCCCNC(=O)COC(=O)CNC(=O)c1ccco1 3283769 AQEJCMXOILPLKO-UHFFFAOYSA-N 282.296 0.469 0 40 CCAB COc1ccc([C@@H](C)NC(=O)Cn2cnnn2)c(OC)c1 44909402 DJOBNSXEYSIQHE-SECBINFHSA-N 291.311 0.568 0 40 CCAB C[C@@H]1CN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CCO1 10897015 ICGMINVXOIZBGE-SNVBAGLBSA-N 298.364 0.919 0 40 CCAB CCCn1nnnc1CN1C(=O)NC2(CCCC2)C1=O 12985709 AGYURKSTSVPEHB-UHFFFAOYSA-N 278.316 0.448 0 40 CCAB CCN1CCN(C(=O)[C@@H](C)N[C@@H](C)Cn2cccn2)CC1 69443341 DQVJJMAKXBWVBF-UONOGXRCSA-N 293.415 0.414 0 40 CCAB CC[C@@H](C)OCC(=O)N1CCC[C@H](CC(N)=O)C1 89942320 MHGYYNZLBIILPA-GHMZBOCLSA-N 256.346 0.916 0 40 CCAB Cc1ccc2c(c1)[C@@](O)([C@H]1SC(N)=NC1=O)C(=O)N2 9482558 AWUDNRACJYFOBI-QPUJVOFHSA-N 277.305 0.091 0 40 CCAB C[C@H]1CCCCN1S(=O)(=O)NC1CCN(C)CC1 75656548 HFKFYZPAYLZUAE-NSHDSACASA-N 275.418 0.789 0 40 CCAB C[C@H]1CN(C(=O)CN2CCC[C@@H]2c2cnn(C)c2)CCO1 71797268 CKVNFCHLEUYABP-GXTWGEPZSA-N 292.383 0.804 0 40 CCAB CN(C)CCn1nnnc1S[C@H]1CCCC[C@@H]1O 93903849 NBSULBCVOPYHAA-UWVGGRQHSA-N 271.390 0.630 0 40 CCAB Cc1cnn(C[C@H]2CCCCN2C(=O)Cn2cnnn2)c1 71865719 AFDLQWZIQWJTHE-GFCCVEGCSA-N 289.343 0.259 0 40 CCAB O=C1NC[C@]2(CCCN(C(=O)c3n[nH]c4c3CCC4)C2)O1 72164090 VJAKOCSQHVYDFD-AWEZNQCLSA-N 290.323 0.613 0 40 CCAB CC1(C)CN=C(N2CCN(CCC(=O)O)CC2)S1 72324037 TXBHZBPQHOPYHJ-UHFFFAOYSA-N 271.386 0.960 0 40 CCAB NC[C@@H](NS(=O)(=O)Cc1ccccc1F)C1CC1 97229366 HCFXLDWFRRVJIX-GFCCVEGCSA-N 272.345 0.982 0 40 CCAB O=C(CC1(Cn2cnnn2)CCCCC1)N1CCOCC1 79495078 TXPKATGNEZUTDS-UHFFFAOYSA-N 293.371 0.873 0 40 CCAB CCOc1ccc(CC(=O)N2CCOC[C@H]2C(=O)O)cc1 88374825 QDVOCRKJUJYCTD-ZDUSSCGKSA-N 293.319 0.940 0 40 CCAB CC[C@](C)(NC(=O)CCCOCCOC)C(=O)O 95969984 JSMPZMNMUZARJU-LBPRGKRZSA-N 261.318 0.799 0 40 CCAB O=C(O)c1c[nH]c(=O)n(-c2ccccc2Cl)c1=O 78401813 VENKMLJLCXZXDP-UHFFFAOYSA-N 266.640 0.877 0 40 CCAB Cc1cccc(S(=O)(=O)NCCCN2CCOCC2)c1 33770175 DGBXQMUTQVAUEG-UHFFFAOYSA-N 298.408 0.996 0 40 CCAB O=S(=O)(c1cccc2nsnc12)N1CCNCC1 36001118 DPNIKKVQBHVYMT-UHFFFAOYSA-N 284.366 0.285 0 40 CCAB COC(=O)[C@H]1C[C@@H](n2cnnn2)CN1C(=O)OC(C)(C)C 38534508 OIDUWSVTMWZPMK-RKDXNWHRSA-N 297.315 0.397 0 40 CCAB Cc1cc(C)nc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)n1 32611323 QXPTXCXXAKRHCU-SNVBAGLBSA-N 298.368 0.456 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccc(O)c1 226347094 CFHYIRNNPSJJFF-WISYIIOYSA-N 275.260 0.985 0 40 CCAB CCNC(=O)[C@]1(C)CC(c2cnc(N(C)C)nc2)=NO1 226083903 CIPHFIFWYGXFFM-ZDUSSCGKSA-N 277.328 0.562 0 40 CCAB O=C(NCCCn1ccnc1)c1ccc(-n2cccn2)nn1 75156692 JHMFOCKLXPQMOF-UHFFFAOYSA-N 297.322 0.679 0 40 CCAB COC(=O)c1nn(-c2ccc(Cl)nn2)nc1C 89263636 SQZPEAXFGCUEGN-UHFFFAOYSA-N 253.649 0.806 0 40 CCAB Cn1nc(C(=O)O)n(-c2cccc(Cl)c2)c1=O 95215867 KMSGHQKDFJTKPK-UHFFFAOYSA-N 253.645 0.923 0 40 CCAB CCN1CC[C@H](NC[C@@H]2CCCS2(=O)=O)[C@H](C)C1 90466406 SYFKPUVDHOPKDG-AGIUHOORSA-N 274.430 0.884 0 40 CCAB COCCN1CC[C@@]2(COCc3cnc(N(C)C)nc32)C1 96244023 UORJYLSEZWVNBG-HNNXBMFYSA-N 292.383 0.663 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(OC)cc1 96525301 CPVKOUVLXUSMSJ-RYUDHWBXSA-N 273.354 0.491 0 40 CCAB O=S(=O)(c1cccnc1)N1CCOC[C@@H]1c1ccn[nH]1 257333697 YCQRBSHGNSBTMQ-GFCCVEGCSA-N 294.336 0.567 0 40 CCAB CCCS(=O)(=O)N1CCOC[C@H]1c1ccn[nH]1 257309322 UAMJLKPRHFKRTN-JTQLQIEISA-N 259.331 0.523 0 40 CCAB CN(C)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O 575422248 UFCCCDDNEGPMEQ-CHWSQXEVSA-N 284.381 0.123 0 40 CCAB CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)C3CC(F)C3)C[C@H]2O1 585109637 YCRWUGMRXXBPLW-PGTPCPKXSA-N 284.331 0.487 0 40 CCAB CCOC(=O)c1nc2nonc2nc1Br 675082493 XEYUXWNPCNBQIU-UHFFFAOYSA-N 273.046 0.952 0 40 CCAB NC(=O)CN1CCN(c2ccc(F)c(F)c2)C1=O 49026309 LQCILQSCIKOBMW-UHFFFAOYSA-N 255.224 0.692 0 40 CCAB CS(=O)(=O)N1CC(C(=O)NCC2CCCCC2)C1 70817734 HFCKXMVWJKBUBD-UHFFFAOYSA-N 274.386 0.574 0 40 CCAB COC(=O)[C@H]1CC[C@H](N)CN1C(=O)OC(C)(C)C 96028300 VSYXYJDOKAFLDT-DTWKUNHWSA-N 258.318 0.886 0 40 CCAB C[C@H]1CC(=O)NN=C1c1cc2c(s1)OCC(=O)N2 96190926 VAENCCNVLFRUCR-YFKPBYRVSA-N 265.294 0.939 0 40 CCAB CC(C)CO[C@@H]1CCN(C(=O)NCc2ncn(C)n2)C1 91774329 DJABCXIIYXUECC-LLVKDONJSA-N 281.360 0.772 0 40 CCAB C[C@]1(C(=O)NCCc2cccs2)CNCCO1 205694049 ONQIIPONXOVGRI-GFCCVEGCSA-N 254.355 0.785 0 40 CCAB Cn1c(NC(=O)Nc2ccccc2)cc(=O)[nH]c1=O 5424226 IAXVFAHWPMWKCS-UHFFFAOYSA-N 260.253 0.718 0 40 CCAB CN([C@H]1CCN(c2ncccn2)C1)S(=O)(=O)C1CC1 1888844273 OXFHFKJCIUZPET-JTQLQIEISA-N 282.369 0.479 0 40 CCAB CN1C[C@]2(CCN(Cc3ccnn3C)C2)COCC1=O 2037981136 WMLRKDSLJGJYOK-AWEZNQCLSA-N 278.356 0.101 0 40 CCAB CN(Cc1cn(C)nn1)C[C@@H](O)Cc1ccccc1 353754235 ZDTXTJCSPMGCCB-AWEZNQCLSA-N 260.341 0.851 0 40 CCAB C[C@H]1CCCN(CC(=O)N2CCC(C(N)=O)CC2)C1 30921173 RZEXAVIIVGBYAN-NSHDSACASA-N 267.373 0.442 0 40 CCAB COc1cccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1 510000 IIDBYYFCKYVQOT-UHFFFAOYSA-N 291.263 0.089 0 40 CCAB C[C@H](Sc1nncn1-c1ccccc1)C(=O)NC(N)=O 3546350 GTOYPNNPXDBKRR-QMMMGPOBSA-N 291.336 0.943 0 40 CCAB CNC(=O)NC(=O)[C@H](C)OC(=O)Cc1csc(C)n1 21226238 RHMJXCSEUQIZPZ-LURJTMIESA-N 285.325 0.381 0 40 CCAB CCCC(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 32891738 WRYUBMUUJOMFQB-LBPRGKRZSA-N 268.357 0.884 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(CC(=O)N2CCC2)CC1 69630167 FVGAOXSRHZSHRO-ZDUSSCGKSA-N 283.416 0.243 0 40 CCAB CC[C@@H](C)C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 71185214 UQYLTPSPWXGAHP-MNOVXSKESA-N 276.402 0.820 0 40 CCAB O=C(Cn1cc(CO)c2ccccc21)N1CCOCC1 9280662 YUSQFJXNXUWFEP-UHFFFAOYSA-N 274.320 0.992 0 40 CCAB COc1cccc(-n2ncc3c(=N)n(N)cnc32)c1 103707147 CLOHWYAOTVGCID-UHFFFAOYSA-N 256.269 0.424 0 40 CCAB O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)CO)CC1 107271369 PIVRYCBSXLCRGK-AWEZNQCLSA-N 274.320 0.953 0 40 CCAB C[C@H]1OCC[C@H]1[S@](=O)CC(=O)NCc1ccco1 110693029 FQXFYNSKGRWLJH-RRAIRTEYSA-N 271.338 0.822 0 40 CCAB COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1 100046631 GEUURTZIEGFZAG-UHFFFAOYSA-N 255.251 0.378 0 40 CCAB in-vitro CS(=O)(=O)NCCC(=O)NC[C@@H]1C[C@H]2CC[C@H]1C2 106638176 GQYHXAMFOJTCPW-DCAQKATOSA-N 274.386 0.478 0 40 CCAB COc1ccc(-n2cc(C(C)=O)c(=O)[nH]c2=O)cc1 1401983 ZCWCOHPKJWCUMZ-UHFFFAOYSA-N 260.249 0.737 0 40 CCAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCCC1 12458229 OIQKZTNWOUUSMP-UHFFFAOYSA-N 287.319 0.702 0 40 CCAB Cc1cccc(C)c1OCC(=O)N1CCO[C@@H](C(=O)O)C1 43702100 BQQHYFJGXHMXOU-GFCCVEGCSA-N 293.319 0.994 0 40 CCAB Cc1cc(C)c(CNC(=O)c2cnn(C)c2C)c(=O)[nH]1 10228503 VOZIQLHFVCAWOB-UHFFFAOYSA-N 274.324 0.964 0 40 CCAB CCCCOC(=O)/C=C1\SC(=O)N(CC(N)=O)C1=O 65090561 YNEWJZXGITXRIL-ALCCZGGFSA-N 286.309 0.394 0 40 CCAB COC(=O)/C=c1/sc2n(c1=O)C(C)=CC(C)(C)N=2 13115680 BDFHWQRVVBAQKN-VMPITWQZSA-N 266.322 0.136 0 40 CCAB COCC(=O)NCCN1CCN(c2ccccc2)CC1 38587517 XWWZKJAOOBAEMI-UHFFFAOYSA-N 277.368 0.571 0 40 CCAB COCCN1CCN(CC2CCN(C(C)=O)CC2)C[C@H]1C 69770034 ABLOHOGCRMRNGJ-CQSZACIVSA-N 297.443 0.897 0 40 CCAB CCn1ccnc1CN1CCN([C@@H]2C[C@@H](C)OC2=O)CC1 69489371 GSDCUSHCLSFKLM-CHWSQXEVSA-N 292.383 0.725 0 40 CCAB CCOC(=O)Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1 4206161 KUNPFEIAGGXAPW-UHFFFAOYSA-N 290.275 0.969 0 40 CCAB CCNC(=O)NC(=O)COc1ccc(C(N)=O)cc1 6290164 QKOLSZSSXPCZNC-UHFFFAOYSA-N 265.269 0.010 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)[C@@H](C)OCC2CC2)CC1 69951633 SRFOTOCRVJKABP-OCCSQVGLSA-N 284.400 0.717 0 40 CCAB CCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO 5978168 QXEIMTZCCZEWFO-UHFFFAOYSA-N 295.343 0.018 0 40 CCAB NC(=O)[C@@H]1COCCN1Cc1cc2ccccc2[nH]c1=O 92421553 PAWLVWAEYNIBCR-ZDUSSCGKSA-N 287.319 0.214 0 40 CCAB COc1ncccc1C(=O)N[C@H](C)Cn1cncn1 19720955 NLXFCNXGNPIVEQ-SECBINFHSA-N 261.285 0.500 0 40 CCAB Cc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 9336933 ROLFQSZVAGKUOX-UHFFFAOYSA-N 254.311 0.116 0 40 CCAB COCCCN1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 89937239 XDXCPHUFXXUFTA-ZBFHGGJFSA-N 297.443 0.897 0 40 CCAB COC(=O)c1cscc1NC(=O)[C@@H]1COCCO1 95457287 IVIGABAEQZHHJD-VIFPVBQESA-N 271.294 0.889 0 40 CCAB c1nc2c(c(N3CCO[C@H](Cn4cncn4)C3)n1)CCC2 75128621 CVZRVCNIOUNKRB-NSHDSACASA-N 286.339 0.462 0 40 CCAB Cc1ccc(N2CC[C@H](C(=O)N3CC(O)C3)C2=O)cc1 89633408 GGIZIHHFOUESHP-CYBMUJFWSA-N 274.320 0.551 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)CN 218508142 VUQCUJWKPOMWSJ-AVGNSLFASA-N 268.382 0.552 0 40 CCAB O=C(O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O 35856038 PTSRBZOZSRJCKX-JTQLQIEISA-N 265.265 0.663 0 40 CCAB in-man O=C(CNC(=O)C1CC1)Nc1cnn(CC(F)(F)F)c1 72243736 AVIZQVHXWCOQIC-UHFFFAOYSA-N 290.245 0.910 0 40 CCAB CCNC(=O)NCCOc1ccc(S(C)(=O)=O)cc1 78602720 OFENRSUOWYCQRU-UHFFFAOYSA-N 286.353 0.788 0 40 CCAB NC1=NC(=S)N[C@H](c2cccc3nsnc23)N1 34926997 JOZJKLRPWLIAGT-SSDOTTSWSA-N 264.339 0.482 0 40 CCAB CN1C[C@H](C(=O)Nc2ccc(-n3cnnn3)cc2)CC1=O 79492573 XIXGAAOOHWYKSH-SECBINFHSA-N 286.295 0.079 0 40 CCAB CS(=O)(=O)c1ncc2c(n1)C[C@@H](C(F)F)CC2=O 217650125 JYBXSONXUBDTGA-RXMQYKEDSA-N 276.264 0.890 0 40 CCAB OCCN1CCO[C@@H](COc2ccc(F)cc2)C1 217487558 RPUJYPZGYNAZRG-CYBMUJFWSA-N 255.289 0.898 0 40 CCAB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C(=O)O)cc1 218600844 FZYGAOKWAWJVEE-SGMGOOAPSA-N 297.376 0.932 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1 218477640 ABIDVKMXYZHMTB-CKYFFXLPSA-N 269.322 0.288 0 40 CCAB C[C@H](CNCCN1CCOCC1)C(=O)OC(C)(C)C 47219049 JUCJBTDPDNUPDG-GFCCVEGCSA-N 272.389 0.886 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)N2CCCCC2=O)C[C@@H]1N(C)C 89937140 FBBBGIYBYRZBNK-UPJWGTAASA-N 281.400 0.796 0 40 CCAB CN1[Si](C)N(C)[Si](C)N(C)[Si](C)N(C)[Si]1C 195816383 JDYIHBJBOWFKFW-UHFFFAOYSA-N 288.652 0.199 0 40 CCAB CC(=O)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1 96220282 QFBSPYSBBNTJBM-VXGBXAGGSA-N 281.381 0.822 0 40 CCAB O=C(Nc1cccnc1)c1cc(N2CCOCC2)ncn1 252501943 UMHAWKIECCNSIX-UHFFFAOYSA-N 285.307 0.961 0 40 CCAB CC(=O)NCc1ccnc([C@@H]2CCCN2S(C)(=O)=O)n1 257215167 CPALHMIPQAHQPF-NSHDSACASA-N 298.368 0.209 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@H]1c1ccncn1 257218773 DEJDZJSKGGSTQI-LBPRGKRZSA-N 298.368 0.191 0 40 CCAB C[C@H]1NC(=O)N(c2ccc(CN3CCOCC3)cc2)C1=O 16024700 BVFZUJHBTDPLLK-LLVKDONJSA-N 289.335 0.964 0 40 CCAB COC[C@H]1CN(C)C[C@@]12CCN(C(=O)c1ccnn1C)C2 585103063 PAJGRFLMIRZZNI-IUODEOHRSA-N 292.383 0.460 0 40 CCAB CCc1ccc(C(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)cc1 585279941 TVQGZJTXMRTBKG-MCIONIFRSA-N 290.363 0.946 0 40 CCAB CC(=O)N1CCOC[C@](O)(COc2ccccc2C)C1 585275741 IZBAGIGFOVDZKF-HNNXBMFYSA-N 279.336 0.984 0 40 CCAB O=C1CSC[C@@H](C(=O)NC[C@@H]2CCC(F)(F)C2)N1 935781809 RHGNCPHCRVURGI-SFYZADRCSA-N 278.324 0.770 0 40 CCAB CC[C@H]1COCCN1C(=O)c1csc(CCN)n1 90947505 HUMIOBVPEPAPMY-VIFPVBQESA-N 269.370 0.895 0 40 CCAB O=C1CN(C(=O)[C@@H]2CCCO2)[C@@H]2CCCC[C@@H]2N1 89818776 JKUQTKWGPRUMFL-AXFHLTTASA-N 252.314 0.435 0 40 CCAB CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H]1CCCNC1 22013944 YQCHKZLUQNZNET-IUCAKERBSA-N 258.318 0.964 0 40 CCAB CNC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 13580396 RFLNBMAMWNTZNY-UHFFFAOYSA-N 268.338 0.758 0 40 CCAB Cc1cc(CNC(=O)[C@@H](C)N2CCCC2=O)on1 19120387 WNAGHOZQDKJDKX-SECBINFHSA-N 251.286 0.610 0 40 CCAB N[C@H](Cc1c(F)c(F)c(O)c(F)c1F)C(=O)O 3644251 KFUSMUNGVKVABM-GSVOUGTGSA-N 253.151 0.903 0 40 CCAB COc1ccc(CCNc2nc(=O)cn[nH]2)cc1OC 13113977 NFPBTSVUZMKITH-UHFFFAOYSA-N 276.296 0.837 0 40 CCAB O=C(CCN1C(=O)c2ccccc2C1=O)Nn1cnnc1 3199334 JVVWWWVPPAQTDD-UHFFFAOYSA-N 285.263 0.035 0 40 CCAB O=C(Cn1cnc2sccc2c1=O)NC[C@@H]1CCCO1 8394847 NYAYEHXDZJHLOB-VIFPVBQESA-N 293.348 0.753 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)Nc1ccc(F)cc1 8156606 KSUQINJRDRIFIS-VHSXEESVSA-N 268.244 0.877 0 40 CCAB NC(=O)[C@]1(F)CCN(c2cc(-n3cccn3)ncn2)C1 1888854672 PFWJPZRTDAZBIW-LBPRGKRZSA-N 276.275 0.066 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2C(C(=O)O)=NO[C@H]2C1 35078939 GEEJYQIQKJTMJM-RQJHMYQMSA-N 256.258 0.693 0 40 CCAB O=C1CN(C(=O)CSCCc2ccccc2)CCN1 29558448 SZIIVVUCAHOLMA-UHFFFAOYSA-N 278.377 0.921 0 40 CCAB COCCN1CC[C@H](NC(=O)c2ccnc(O)c2)C1 268378298 ISYYYDXRNZFRBW-NSHDSACASA-N 265.313 0.238 0 40 CCAB CC(C)(C)OC(=O)N1CC(NC(=O)[C@@H]2C[C@H]2C(=O)O)C1 736267017 GUVLGCFENPKJAV-RKDXNWHRSA-N 284.312 0.443 0 40 CCAB COc1cnc(O[C@H]2CCN(Cc3ncnn3C)C2)nc1 2087127124 FCFNNCFBCRBRIE-JTQLQIEISA-N 290.327 0.267 0 40 CCAB COc1ccnc(NCc2nc(-c3cnn(C)c3)no2)n1 585149257 BGYJEXIUHIYRMP-UHFFFAOYSA-N 287.283 0.881 0 40 CCAB COC(=O)CSc1nnc(-c2ccccc2)n1N 149763 HJXCKQPEHSBNDP-UHFFFAOYSA-N 264.310 0.924 0 40 CCAB CCOc1ncccc1NC(=O)[C@H]1CCS(=O)(=O)C1 40513576 DBFVKQIEXMRYMO-VIFPVBQESA-N 284.337 0.854 0 40 CCAB Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1CCOCC1 40553267 GJEWYRHMZDZMMK-UHFFFAOYSA-N 288.325 0.016 0 40 CCAB O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nccs1 1692135 OSUOPKTZEWMPIE-KVFPUHGPSA-N 250.279 0.810 0 40 CCAB CC(NCCc1ccccc1)=C1C(=O)NC(=O)NC1=O 101040022 FWJIDUYSFKBKFV-UHFFFAOYSA-N 273.292 0.459 0 40 CCAB COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(C)C3)cc1 4854724 IMWDYKVGXCUQEN-LBPRGKRZSA-N 273.292 0.775 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CCCN(c3cnccn3)C2)CCO1 32803747 UEIDLIVAXKWVML-CHWSQXEVSA-N 290.367 0.940 0 40 CCAB C[C@@H]1CN(CCNC(=O)[C@@H]2CCCO2)C[C@@H](C)O1 42031771 NNYGXLLMODKWFG-UTUOFQBUSA-N 256.346 0.391 0 40 CCAB COCn1cc(NC(=O)c2nc3ncccn3n2)cn1 2808611 ZKSBTXGQFVQGGR-UHFFFAOYSA-N 273.256 0.177 0 40 CCAB Cc1ccsc1C(=O)N[C@@H]1CCS(=O)(=O)C1 23027921 NZTZOJLCKOXPSK-MRVPVSSYSA-N 259.352 0.973 0 40 CCAB O=C(Cn1cnnn1)Nc1ccc(N2CCCC2)nc1 55148576 APQAOXUYFOPPLW-UHFFFAOYSA-N 273.300 0.307 0 40 CCAB Cn1ccc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)n1 26405921 FYEZRYIOMCBOID-LBPRGKRZSA-N 297.322 0.829 0 40 CCAB CC[C@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@@H]1N(C)C 89948330 YHEIECBIDZNDOR-QWRGUYRKSA-N 267.373 0.311 0 40 CCAB COC(=O)c1ccc(OCC(=O)N2CCOCC2)cc1 3259563 FJJXOTVHDPMFBD-UHFFFAOYSA-N 279.292 0.711 0 40 CCAB CNC(=O)NC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1 58210200 XAYNWTGTKXFOGH-UHFFFAOYSA-N 292.274 0.243 0 40 CCAB C[C@@H]([C@@H](C)NCCCS(C)(=O)=O)n1cccn1 70008453 QXIPBQJOAPMWAQ-MNOVXSKESA-N 259.375 0.857 0 40 CCAB O=C(c1cccc(CN2CCOCC2)c1)N1CCOCC1 20488517 MSLIYDDJHJLXLP-UHFFFAOYSA-N 290.363 0.991 0 40 CCAB CCOc1ccc(C(N)=O)cc1S(=O)(=O)N1CCCC1 408696425 BHKSJHXRVSIIAA-UHFFFAOYSA-N 298.364 0.969 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)[C@H](C)OCC2CC2)CC1 69951635 SRFOTOCRVJKABP-JSGCOSHPSA-N 284.400 0.717 0 40 CCAB O=C(Cn1cccn1)NCc1ccnc(-n2cccn2)c1 69598075 LPCRWVFZYTYSHV-UHFFFAOYSA-N 282.307 0.780 0 40 CCAB O=C1NCC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]12 15955564 NPVXGSMQZSCDQO-GFCCVEGCSA-N 255.277 0.551 0 40 CCAB CN1C[C@H](NC(=O)c2ccc3c(c2)OCO3)CCC1=O 19789808 YRCYQBMLIHYHLI-SNVBAGLBSA-N 276.292 0.766 0 40 CCAB C[C@@H](c1cccnc1)N1CCN([C@H]2CCN(C)C2=O)CC1 76040321 ZKIMIHYUXUUXEH-ZFWWWQNUSA-N 288.395 0.991 0 40 CCAB CN1C[C@@H](NC(=O)NCCc2cccs2)CC1=O 78869506 PBTIXUCWQUQISO-VIFPVBQESA-N 267.354 0.821 0 40 CCAB NC(=O)NCCNC(=O)c1ccc(-c2cnco2)cc1 75141304 NYWODDFRKPABNG-UHFFFAOYSA-N 274.280 0.740 0 40 CCAB CCCCS(=O)(=O)N[C@H](C(N)=O)C(C)(C)C 75110968 LRGKWYGXFQACRX-MRVPVSSYSA-N 250.364 0.606 0 40 CCAB Cc1c(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)cnn1C 36611011 HZCZMVYQRJVNPI-DNIRFERGSA-N 289.335 0.868 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@H]1CCC[C@H](O)C1 75156890 WJJXWXCHTYLFPQ-UWVGGRQHSA-N 274.342 0.873 0 40 CCAB O=C([C@@H]1CCCN1C(=O)[C@H]1CCCO1)N1CCSCC1 78648545 HZOFEGDWSUTSOJ-NWDGAFQWSA-N 298.408 0.732 0 40 CCAB CN1CCO[C@@](C)(C(=O)NCCN2CCCCC2)C1 72379360 LYGHIFFMNBILDQ-CQSZACIVSA-N 269.389 0.309 0 40 CCAB C[C@@H]1CCCN(C(=O)[C@@H]2CSCCC(=O)N2)C1 75171053 ZTSYJJSRSLVEHN-ZJUUUORDSA-N 256.371 0.867 0 40 CCAB CNC(=O)[C@@]1(C)CN(Cc2ccnc(C)n2)CCO1 72379737 KWIODSQDMKGKRW-CYBMUJFWSA-N 264.329 0.122 0 40 CCAB COc1cc(C[C@@H](N)C(=O)O)c([N+](=O)[O-])cc1OC 33776081 UCRRYHDJELNHTQ-SSDOTTSWSA-N 270.241 0.566 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2CNC(=O)C2)cc1C 75158330 FHYALZWOWJHRJC-JTQLQIEISA-N 268.338 0.470 0 40 CCAB COc1ccccc1OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-] 43151911 QXNRRRMQEQGRQH-MRVPVSSYSA-N 288.212 0.859 0 40 CCAB CCC[C@H]1CN(C(=O)[C@H](C)N)CCN1CCOC 195554971 CCLRZWXFQFMPBR-RYUDHWBXSA-N 257.378 0.293 0 40 CCAB COc1cc2c(cc1OC)[C@@H]1CN(C)C[C@@]1(C(=O)O)NC2 225609491 YBJHYAYHGCNOSS-XHDPSFHLSA-N 292.335 0.659 0 40 CCAB COC(=O)c1cncc([C@H]2C[C@H](C(=O)OC)ON2C)c1 44136485 HFYIQESXTHEYPA-GHMZBOCLSA-N 280.280 0.718 0 40 CCAB in-vitro O=C(NCCO)c1n[nH]c2c1COc1ccccc1-2 96223352 JQVRPUGNXDFHSA-UHFFFAOYSA-N 259.265 0.691 0 40 CCAB CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)C1CC1)C2 96215142 QMESXJGILVTREG-CYBMUJFWSA-N 286.397 0.813 0 40 CCAB CN(C)S(=O)(=O)N1N=C(C(F)(F)F)CC1=S 91252893 HCZBGHFAXSJIGA-UHFFFAOYSA-N 275.277 0.744 0 40 CCAB C[C@H]1CN(c2cc(NCC3CC3)ncn2)CCS1(=O)=O 97378415 KQLBKVOAVVHYJY-JTQLQIEISA-N 296.396 0.922 0 40 CCAB C[C@H](CC(=O)O)NS(=O)(=O)c1cccc(N(C)C)c1 339026475 PFHNOTREQVQJGI-SECBINFHSA-N 286.353 0.894 0 40 CCAB C[C@@H](CO)N(C)c1cc(N(C)[C@H](C)CO)ncn1 97096775 PPTLCXMWRGMYDV-AOOOYVTPSA-N 254.334 0.111 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ocnc2C)Cc2ccnn21 248025102 KAMDIWZLOZKQCE-SNVBAGLBSA-N 289.295 0.123 0 40 CCAB CC(C)C[C@H](NS(C)(=O)=O)C(=O)NCc1cccnc1 41264569 QESVSPQFCKZPBF-LBPRGKRZSA-N 299.396 0.662 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccccc2OC)CCN1C 257343817 ZUNSTVADGPGPLD-GFCCVEGCSA-N 291.351 0.197 0 40 CCAB CO[C@H]1CN(Cc2ncccc2C)C[C@@H]1CC(N)=O 585275492 FFWOVNUDWMZWPP-AAEUAGOBSA-N 263.341 0.712 0 40 CCAB CCc1nc(C)c(CN2CCC[C@](O)(CCC(N)=O)C2)[nH]1 585278848 VZHLMXKPOQXJMV-HNNXBMFYSA-N 294.399 0.873 0 40 CCAB OCCN1CCCN(c2nccc(C(F)(F)F)n2)CC1 69587282 FAFINURNENHFTJ-UHFFFAOYSA-N 290.289 1.000 0 40 CCAB CCNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2 74539688 GQIAQVLIAMADPX-UHFFFAOYSA-N 270.310 0.340 0 40 CCAB O=C(NC1CCN(c2cnsn2)CC1)[C@H]1CCOC1 1565522151 SRRBCVCDPMVAOT-VIFPVBQESA-N 282.369 0.660 0 40 CCAB CC(C)(C(=O)O)n1cc(NC(=O)c2cnsn2)cn1 192992935 LSHXIKBSSSFDMU-UHFFFAOYSA-N 281.297 0.807 0 40 CCAB Cn1cccc(C(=O)N2CC[C@@H](n3ccnn3)C2)c1=O 585321249 LYLJHRIWMQAUFH-SNVBAGLBSA-N 273.296 0.064 0 40 CCAB COC(=O)CCN(Cc1cnn(C)c1)C[C@H]1CCCO1 79354498 ZCSHQVIRDVWBHV-CYBMUJFWSA-N 281.356 0.964 0 40 CCAB CSc1ncc(C)c(N2CC[C@](F)(C(N)=O)C2)n1 1888844071 HOPDYUDCHGCKJI-LLVKDONJSA-N 270.333 0.911 0 40 CCAB COc1cc(N)c(C(=O)N2CCOCC2)cc1OC 20155501 RNJJIDCKGCFGNF-UHFFFAOYSA-N 266.297 0.758 0 40 CCAB Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)C[C@@H]1F 11617024 KBEMFSMODRNJHE-VGIXGZPDSA-N 253.237 0.026 0 40 CCAB CCn1ncc(N2CCC[C@H](N)C2)c(Cl)c1=O 159063004 LKCPFPKCXSSHMF-QMMMGPOBSA-N 256.737 0.844 0 40 CCAB CCn1ccc(C(=O)N2CC[C@H](c3ncon3)C2)n1 253471582 DHZMGNYDTADCDT-VIFPVBQESA-N 261.285 0.916 0 40 CCAB O=c1ccc2c(N3CCOCC3)ncnc2n1CCCO 575413752 OVFFUAKQXUNLPY-UHFFFAOYSA-N 290.323 0.011 0 40 CCAB Cc1cc(CN2CC(Oc3ccnc(C(N)=O)c3)C2)on1 1889099133 SBVNPSZCNQCQKW-UHFFFAOYSA-N 288.307 0.740 0 40 CCAB Cc1noc(C)c1C(=O)N1CC[C@@](O)(CN(C)C)C1 257311009 UHNXQZFFEGFINW-CYBMUJFWSA-N 267.329 0.430 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)c1cc(C2CC2)n[nH]1 244933211 CHJULWIJDVPFDS-UHFFFAOYSA-N 299.294 0.360 0 40 CCAB O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)c1cccnc1 18179482 AMIPRWQADJMDPA-SKWLPYGWSA-N 283.287 0.534 0 40 CCAB COc1cccc(NC(=O)c2nc3[nH]c(C)cc(=O)n3n2)c1 101500449 QOFIHXGNSIUFQS-UHFFFAOYSA-N 299.290 0.987 0 40 CCAB C[C@H]1CN(CCNC(=O)c2cnccn2)C[C@@H](C)O1 40489247 YIOADNUECXVUDG-PHIMTYICSA-N 264.329 0.316 0 40 CCAB COC[C@@H](C)NS(=O)(=O)N(C)Cc1ccccc1 40497220 MMRHDDUHBXIJNH-LLVKDONJSA-N 272.370 0.988 0 40 CCAB CO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1O 61538 UKHJYNJLXQXFTI-JWZAGAIZSA-N 268.309 0.685 0 40 CCAB biogenic,in-vitro O=C(O)c1ccc(Cn2cnc3c(=O)[nH]cnc32)cc1 4715422 DQFMCQVKJKAESU-UHFFFAOYSA-N 270.248 0.866 0 40 CCAB Cc1ccc(F)cc1S(=O)(=O)N1CCO[C@@H](CN)C1 41161976 BATGHMREPOJDDE-NSHDSACASA-N 288.344 0.482 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)C1=NO[C@H](c2ccccc2)C1 52986296 SQHULMYTELSLQR-OLZOCXBDSA-N 287.319 0.980 0 40 CCAB Cn1ccc(C(=O)NC(=S)N2CCSCC2)n1 530678 GLCAYVNCQJEFFA-UHFFFAOYSA-N 270.383 0.484 0 40 CCAB O=C1NC(=O)C(C(=O)Nc2cccc(Cl)c2)C(=O)N1 104095690 INGCBZOZWOOFHN-UHFFFAOYSA-N 281.655 0.261 0 40 CCAB CCCCn1nc(C(=O)O[C@H]2C[C@@H](C)OC2=O)ccc1=O 60890129 RGZSHXYKBXKTJS-KOLCDFICSA-N 294.307 0.904 0 40 CCAB C[C@H](CNC(=O)[C@H]1COc2ccccc2O1)C(=O)O 54309497 UOEXATSFAWTSDN-LDYMZIIASA-N 265.265 0.663 0 40 CCAB O=C(N[C@]1(C(=O)O)CCSC1)[C@@H]1CCCOC1 54768647 SXJOBXBZROSFJL-LDYMZIIASA-N 259.327 0.490 0 40 CCAB COc1ccc(O)c(C(=O)NC[C@H]2CNCCO2)c1 43327763 HRNMLDAHSMUEJH-SNVBAGLBSA-N 266.297 0.119 0 40 CCAB COC[C@H](C)NC(=O)[C@H]1COc2ccccc2O1 68968463 VPKZSROPMJNVIL-JOYOIKCWSA-N 251.282 0.978 0 40 CCAB CCN(CCO)C[C@@H](O)c1ccc2c(c1)OCCO2 62351710 VUENNXXEOINYTH-GFCCVEGCSA-N 267.325 0.805 0 40 CCAB COc1ccnc(N2CCO[C@H](Cn3cc(C)cn3)C2)n1 69451467 XIAKJRQOSGSGQN-LBPRGKRZSA-N 289.339 0.896 0 40 CCAB CCN(C)CCNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 65403871 WSRDMQXKVBLEMF-GFCCVEGCSA-N 267.373 0.313 0 40 CCAB O=C1C[C@H](NC(=O)COc2ccc(Cl)cc2)CN1 70640616 WFFASLJVHMMQIU-VIFPVBQESA-N 268.700 0.724 0 40 CCAB NC(=O)[C@@H]1CCCCN1CC(=O)NCc1ccccc1F 8753840 ZGKNLMMIFFSPCS-ZDUSSCGKSA-N 293.342 0.782 0 40 CCAB C[C@@H]1CN(C[C@@H]2CCCN2CC(=O)NC2CC2)C[C@@H](C)O1 66378184 UOPWRSSNPLZIBD-NFAWXSAZSA-N 295.427 0.839 0 40 CCAB C[C@H](C(N)=O)N1CCN(C(=O)N2CCCCC2)CC1 71793474 WNOCCMHPOCVOGB-LLVKDONJSA-N 268.361 0.084 0 40 CCAB CC(=O)NCCC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 71864089 PTFRBVPHTMSCMO-ZDUSSCGKSA-N 299.415 0.064 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)Cn2cc(C)cn2)CC1 71881013 RYMUGHYAUGMFDZ-CYBMUJFWSA-N 280.372 0.107 0 40 CCAB CC1CCN(C(=O)CNCCn2cccn2)CC1 71879248 HBLCAZIMJDTHOE-UHFFFAOYSA-N 250.346 0.731 0 40 CCAB CCCN(C)S(=O)(=O)NC[C@H]1CCC[C@@H]1O 95441153 CDEVZTHDSXZGLP-ZJUUUORDSA-N 250.364 0.324 0 40 CCAB CN(CC(N)=O)C(=O)COc1cccc2c1OC(C)(C)C2 60564820 NCUVVBSYJZKLMD-UHFFFAOYSA-N 292.335 0.723 0 40 CCAB CCc1ccc(CNC(=O)C(=O)NC[C@@H](C)O)cc1 408708202 VUZOXMRLPLJJDM-SNVBAGLBSA-N 264.325 0.362 0 40 CCAB O=C(c1cncnc1)N1CCC[C@@H](C(=O)N2CCCC2)C1 72368332 FFGBJASQKHMLEX-GFCCVEGCSA-N 288.351 0.951 0 40 CCAB Cc1ccccc1S(=O)(=O)N1CCO[C@@](C)(C(N)=O)C1 72379580 CYIQKGQTHAWRES-CYBMUJFWSA-N 298.364 0.260 0 40 CCAB O=C(NCc1ccco1)C1CN(C(=O)c2cnccn2)C1 70841939 HEHDMLKCUMMILS-UHFFFAOYSA-N 286.291 0.458 0 40 CCAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)OC)cc1 30494097 LWXVQHQQEAWNDU-VIFPVBQESA-N 287.337 0.786 0 40 CCAB O=S(=O)(c1cccnc1)N1CC[C@@H](c2cc[nH]n2)C1 72386077 QTGZEIGVWZJRQK-SNVBAGLBSA-N 278.337 0.983 0 40 CCAB C[C@H](N)C(=O)NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 79391183 MAWOXSPEWWAKQX-UWVGGRQHSA-N 271.361 0.707 0 40 CCAB O=C(c1n[nH]c2c1CS(=O)(=O)CC2)N1CCCCCC1 41120911 ZETWTUPUZTWRCG-UHFFFAOYSA-N 297.380 0.897 0 40 CCAB O=C(O)[C@H]1C[S@](=O)[C@@H]2c3ccccc3C(=O)N12 197353627 HNMCOFXJWRAKBU-PGDRKKNUSA-N 251.263 0.357 0 40 CCAB COc1ccc(C(=O)N2CC(n3ccnn3)C2)cn1 225693804 CDKPCASECCYKTM-UHFFFAOYSA-N 259.269 0.379 0 40 CCAB CCn1cc(Nc2ncnc3c2NC(=O)CN3)cn1 41121582 DZDWUHVCDGQXMJ-UHFFFAOYSA-N 259.273 0.801 0 40 CCAB COc1ccc(-n2ncc3c(=O)n(N)cnc32)cc1Cl 85397929 IAXGAFHYLVAAQZ-UHFFFAOYSA-N 291.698 0.958 0 40 CCAB COc1ncccc1NC(=O)N1CCN(C)CC1 48251548 NSZNVEOETINENA-UHFFFAOYSA-N 250.302 0.870 0 40 CCAB COc1cc(NCc2cnc3n2CCN(C)CC3)ncn1 96197101 BZFZQOJVWSIIRY-UHFFFAOYSA-N 288.355 0.782 0 40 CCAB CN(C)C(=O)[C@]12COC[C@H]1CN(C1CCOCC1)C2 96219243 IEHFJUCJFZFHGI-BXUZGUMPSA-N 268.357 0.202 0 40 CCAB CN1[C@H]2CC[C@@H]1CC(C)(n1cc(C(=O)O)nn1)C2 96510194 MHOYCGGMQXGTBP-USUYBEQLSA-N 250.302 0.948 0 40 CCAB CCS(=O)(=O)[C@H](CO)C(=O)c1ccc(C)cc1 96518807 WSQRFIIVWCYBFE-LLVKDONJSA-N 256.323 0.973 0 40 CCAB Cc1c[nH]c([C@@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1 257263766 LRIMGQPYFILUMH-LBPRGKRZSA-N 289.339 0.823 0 40 CCAB Cc1ccccc1CC(=O)N1CCN(C)C[C@H](C(N)=O)C1 257299519 RQKJDLUNGHXOGA-AWEZNQCLSA-N 289.379 0.413 0 40 CCAB CN1CCN(c2nn(-c3ccccc3)nc2C(=O)O)CC1 256046259 DUKNUVKFGXFTTC-UHFFFAOYSA-N 287.323 0.717 0 40 CCAB O=C1OC[C@@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@H](O)CN12 255187116 BISFWKDRQHAXLE-NDBYEHHHSA-N 279.292 0.128 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccnc(C)c2)[C@@H]1O 585286596 MOWLMWQZYMVRBQ-UPJWGTAASA-N 280.324 0.237 0 40 CCAB COCCNC(=O)CN(C)[C@@H](C)c1nc(C)no1 44586073 UURMFVWFDKXIMH-QMMMGPOBSA-N 256.306 0.133 0 40 CCAB C[C@H]1CN(C(=O)CNC(=O)c2ccoc2)[C@@H](C)CO1 57304711 AUFPRBJXIWXTND-UWVGGRQHSA-N 266.297 0.645 0 40 CCAB COC(=O)CN1CCN(c2ncnc3[nH]ccc23)CC1 69373361 CRTKTIKOJIZSFM-UHFFFAOYSA-N 275.312 0.253 0 40 CCAB O=C1CCCN1CCN[C@H]1CCCN(c2cccnn2)C1 71859702 RKCKXRDFCJHYCD-ZDUSSCGKSA-N 289.383 0.657 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCC(CN2CCCC2)CC1 69660473 GRBNOIOIHHTJFJ-LLVKDONJSA-N 282.388 0.378 0 40 CCAB Cc1noc(C(C)C)c1C(=O)NCCS(N)(=O)=O 56862717 ZHODNVWDVXVOMF-UHFFFAOYSA-N 275.330 0.125 0 40 CCAB O=c1[nH]c(=O)n(CCOC[C@@H]2CCCO2)cc1Cl 85253434 WQVKJEDSNYKMPA-QMMMGPOBSA-N 274.704 0.386 0 40 CCAB C[C@H](C(=O)NC1CC1)n1nc(-c2ccco2)cc(N)c1=O 101279486 WSJNTZVAIKUMDL-MRVPVSSYSA-N 288.307 0.925 0 40 CCAB CN(C)c1ccc(-c2[nH]nc3c2c(=O)n(C)c(=O)n3C)cc1 5337959 OFVIBANJDOYEHF-UHFFFAOYSA-N 299.334 0.693 0 40 CCAB C[C@@]12C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)[C@H]1[C@H]1CC[C@@H]2C1 5368429 IMQHUQOKEOPGQU-ZSOOWJGWSA-N 290.319 0.213 0 40 CCAB Cc1ccccc1CS(=O)(=O)N1CCN(C=O)CC1 13612287 OJZVBBSDRMVQFH-UHFFFAOYSA-N 282.365 0.599 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(C)CC1 22585613 DDVDLAKETSUXRT-CHWSQXEVSA-N 253.390 0.929 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1 36884771 HKQNXRHYYDIJPA-UHFFFAOYSA-N 279.340 0.903 0 40 CCAB COCCN1CCC(=O)N[C@@H](Cc2ccccc2)C1=O 85782472 WRQLKCJIJHQHRA-ZDUSSCGKSA-N 276.336 0.593 0 40 CCAB CC1CC(C(=O)N2CCC3(CC2)OCC(=O)N[C@@H]3C)C1 1614933682 QDBAJLSOALVKDH-MOENNCHZSA-N 280.368 0.929 0 40 CCAB COCCn1cc2c(n1)[C@H](CNC(=O)C1(F)CC1)OCC2 1565547917 SZLJUEMBUIGHSC-NSHDSACASA-N 297.330 0.762 0 40 CCAB COc1ccc(CC(=O)N[C@@]2(C(=O)O)CCOC2)cc1 85850742 IXCMDXWOPIJNEA-AWEZNQCLSA-N 279.292 0.598 0 40 CCAB CN(C)S(=O)(=O)N1CCN(Cc2ccccn2)CC1 40501580 LGSSMGRLUWBDRQ-UHFFFAOYSA-N 284.385 0.006 0 40 CCAB CN(CC(=O)N[C@@H]1CCCCNC1=O)Cc1ccco1 40513626 OJJHALLDQIPJPH-GFCCVEGCSA-N 279.340 0.496 0 40 CCAB CC(C)[C@@H](NC(=O)[C@H]1CSC(C)(C)N1C=O)C(=O)O 1583470 RXOMZXGFQGPMJV-RKDXNWHRSA-N 288.369 0.522 0 40 CCAB CCOC(=O)[C@H]1O[C@@H]1c1c(O)c2cccnc2[nH]c1=O 6380633 RNDMAXUDPPZOIJ-ZJUUUORDSA-N 276.248 0.632 0 40 CCAB Cn1c(=O)ccn(CC(=O)N2CCc3ccccc3C2)c1=O 32633441 DPGMWCIFVVPMAB-UHFFFAOYSA-N 299.330 0.132 0 40 CCAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCC1 102227016 RFTIHCVGTDWYJD-NXEZZACHSA-N 250.298 0.394 0 40 CCAB O=C(CCC1CCCC1)NCC(=O)NCC(=O)NC1CC1 102323529 CPSHFAGVGYEZKN-UHFFFAOYSA-N 295.383 0.468 0 40 CCAB C[C@H](NC(=O)[C@H]1C[C@H](O)CN1)c1ccc2c(c1)OCCO2 37029999 KCJKLJSHPBCVFV-ZMLRMANQSA-N 292.335 0.358 0 40 CCAB Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)O)ccc21 37407996 NVORFSCEAWMMGS-UHFFFAOYSA-N 278.268 0.075 0 40 CCAB in-vitro Cc1cc(CN(C)C(=O)C2CCN(C(N)=O)CC2)no1 47665470 ALEZBHGJTVGFHT-UHFFFAOYSA-N 280.328 0.732 0 40 CCAB Cc1ccc2c(c1)CC[C@@H]2NC(=O)C[C@@H]1NC(=O)NC1=O 56316300 CNJZMFWLCBEDMZ-RYUDHWBXSA-N 287.319 0.697 0 40 CCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc(C=O)cc12 47843695 XBIIEOXETOAULV-SNVBAGLBSA-N 279.321 0.912 0 40 CCAB in-vitro CCOCCCNC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 58282471 ROZJDSSRKYJJCL-GXFFZTMASA-N 286.397 0.983 0 40 CCAB CC(C)(C)n1nnnc1SCCN1C(=O)CCC1=O 28015071 IRUQGRBFFGUUAA-UHFFFAOYSA-N 283.357 0.669 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1[nH]nc2c1CCCC2 62088954 VNWAQZHUFZWXRL-QMMMGPOBSA-N 283.353 0.205 0 40 CCAB CCCCn1nc(C(=O)N2CC[C@@H](C(=O)O)C2)ccc1=O 62117898 MWPUPWIGOVVWJV-SNVBAGLBSA-N 293.323 0.590 0 40 CCAB CCN1CCN(C(=O)CC2CCN(C)CC2)CC1 66568308 IXXAERXAYAXVAX-UHFFFAOYSA-N 253.390 0.882 0 40 CCAB Cc1n[nH]cc1CNC(=O)C1CCN(C(=O)N(C)C)CC1 38011679 QVUDYPVSWBKNIO-UHFFFAOYSA-N 293.371 0.728 0 40 CCAB CCC(CC)CN(CC(=O)OC)C(=O)Cn1cnnn1 49742235 FZDGCPRYLFVZJA-UHFFFAOYSA-N 283.332 0.111 0 40 CCAB COC(=O)NCCC(=O)NC[C@H]1COc2ccccc2O1 69808578 XLHRGHPABJEXGZ-JTQLQIEISA-N 294.307 0.689 0 40 CCAB CONC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C 65603882 MVNXCVGYCCSDBQ-SSDOTTSWSA-N 262.331 0.974 0 40 CCAB CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O 6553365 CAJSPIGGHMSQAW-UHFFFAOYSA-N 277.280 0.644 0 40 CCAB CN1C[C@@]2(CCCN(C(=O)c3ncccc3O)C2)OC1=O 72121925 PBMZXLXUTBTBAP-CQSZACIVSA-N 291.307 0.844 0 40 CCAB COCc1nn(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c(=O)o1 89920250 BYINJMPZCSZQJS-AOOOYVTPSA-N 283.328 0.487 0 40 CCAB CC(=O)c1cccc(OCC(=O)NCCCO)c1 97176664 VCBXVNSBHJVXHU-UHFFFAOYSA-N 251.282 0.767 0 40 CCAB CC(C)N1C[C@H](C(=O)N[C@@H]2CCc3nccn3C2)CC1=O 97197924 OTNFCWZRNTWLRH-VXGBXAGGSA-N 290.367 0.571 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCO[C@H](c2nccs2)C1 97203883 HSJDEQQLSHOHOC-SFYZADRCSA-N 284.341 0.100 0 40 CCAB O=C(CCN1CCC(c2cn[nH]c2)CC1)N1CCOCC1 97203471 ATLVEQLQKPAARI-UHFFFAOYSA-N 292.383 0.838 0 40 CCAB COC[C@]1(C)NC(=O)N(Cc2cn3ccccc3n2)C1=O 75582627 DAOBICSREGUUNV-AWEZNQCLSA-N 288.307 0.791 0 40 CCAB CCCn1nc2c(cc1=O)CN(Cc1nnc(C)o1)CC2 76064515 XQWWUNWOSTUGPG-UHFFFAOYSA-N 289.339 0.903 0 40 CCAB COC(=O)C1=NN(C(=O)C2CC2)[C@@](O)(C(C)(C)C)C1 408949826 GFUHOZPPADGJBL-ZDUSSCGKSA-N 268.313 0.892 0 40 CCAB CC(F)(F)CC(=O)NC[C@H]1CCCN1S(C)(=O)=O 408272676 HLKRCFHONSWTHZ-MRVPVSSYSA-N 284.328 0.572 0 40 CCAB CNC(=O)c1nc(CC(=O)NCc2ccccc2)no1 36364920 GOCLXSMAIGHYBM-UHFFFAOYSA-N 274.280 0.288 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)CN1CCCNC1=O)C2 72279139 XDNXNSQIYJZAMK-NSHDSACASA-N 291.355 0.038 0 40 CCAB Cc1cc(C)nc([C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 72385613 YKLOTTQEKNMIGX-LLVKDONJSA-N 299.334 0.806 0 40 CCAB Cc1ccnc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)n1 32611324 SQVOUSJKYLCZCJ-SNVBAGLBSA-N 298.368 0.395 0 40 CCAB CC(=O)NC[C@H]1CCCCN1C(=O)[C@@H](N)C(C)C 79417844 OOJCXGQNIIGTQH-NEPJUHHUSA-N 255.362 0.487 0 40 CCAB COc1cc(C(=O)N[C@H]2CCCc3c2cnn3C)nn1C 71195874 YOVWNPOPBJTRSR-JTQLQIEISA-N 289.339 0.970 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)C(=O)O 218028127 AGHDKOQXGORWCF-NHCYSSNCSA-N 269.322 0.369 0 40 CCAB C[C@]1(C(N)=O)CCCN(C(=O)c2cscn2)C1 72355258 MOCYNCODFDITJI-NSHDSACASA-N 253.327 0.871 0 40 CCAB Cc1ccc(OCc2cc(=O)n(C)c(=O)n2C)cc1 32865393 DTZTXXMTAFUTNK-UHFFFAOYSA-N 260.293 0.971 0 40 CCAB O=S(=O)(c1cnccc1S)N1CCOCC1 72210654 QUSZEFPCJCMEPR-UHFFFAOYSA-N 260.340 0.391 0 40 CCAB COC(=O)c1cn[nH]c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C 71282005 RCXCXGBANDXQCK-NKWVEPMBSA-N 281.268 0.492 0 40 CCAB Cc1nnc(C)n1-n1ccc2c(cnc3ccnn32)c1=O 40387570 HCMLOYVJTSDZRT-UHFFFAOYSA-N 281.279 0.564 0 40 CCAB Cn1nc(-c2cccs2)cc1C(=O)NCC(N)=O 42384149 PTTNYJASIDHQHA-UHFFFAOYSA-N 264.310 0.364 0 40 CCAB CCCCCNC(=O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 225643889 QQGWDZUOHHCMMG-VLEAKVRGSA-N 253.298 0.947 0 40 CCAB COC(=O)[C@H]1C[C@H](O)CN1Cc1ncoc1C(C)C 195578118 PSQHWOPPVPHSBI-GXSJLCMTSA-N 268.313 0.906 0 40 CCAB CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)C(=O)N1 225794216 OJMHQEQBGZPLNO-NSHDSACASA-N 276.292 0.077 0 40 CCAB COc1cccc(CC(=O)N2CC[C@@H]3NC(=O)C[C@H]32)c1 96081140 OFVAGCIFJQLAID-QWHCGFSZSA-N 274.320 0.727 0 40 CCAB CCC1=N[C@@]2(CC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)C(=O)N1C 96261592 GJUNAFBPFPVBCN-GBIKHYSHSA-N 299.396 0.307 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccccc1F 96521996 AFIZOCBEPOXARI-QWRGUYRKSA-N 262.302 0.655 0 40 CCAB CN(CCN1C(=O)c2ccccc2C1=O)Cc1nncn1C 96484098 KYYBLANASPHCHG-UHFFFAOYSA-N 299.334 0.543 0 40 CCAB COC[C@@H]1CN(C)C(=O)[C@@H]2CCN([C@@H]3CCOC3)CC[C@H]12 96066434 ZRZDDLRWZLFFKV-GBJTYRQASA-N 296.411 0.838 0 40 CCAB COc1cccc(F)c1CN1CCO[C@@](C)(C(N)=O)C1 257230856 GEEKPUNLUWYRSK-CQSZACIVSA-N 282.315 0.911 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)[C@@]2(C)CCCN(C)C2)C1 257237554 HHAOFUQQNDOEAP-GJZGRUSLSA-N 283.416 0.243 0 40 CCAB COc1ccccc1N1CCN(C(=O)C2CNC2)CC1 90035521 QODPPCLYDIEJQG-UHFFFAOYSA-N 275.352 0.563 0 40 CCAB CN(C(=O)C1CC=CC1)C1CN(c2ccc3nncn3n2)C1 585592235 AFLLCTPZMVGFPI-UHFFFAOYSA-N 298.350 0.738 0 40 CCAB Cc1cc(C(=O)NCCn2ccnn2)c2c(C)noc2n1 585139855 UKLDMQDMSPLDJJ-UHFFFAOYSA-N 286.295 0.861 0 40 CCAB Cc1cc(N2CCC[C@H](Cn3cncn3)C2)n2ncnc2n1 69740924 JYTFAJRBVVHRLJ-LBPRGKRZSA-N 298.354 0.941 0 40 CCAB Cn1ccnc1N1CCN(c2ncnc3[nH]ncc23)CC1 301392662 IIKDTWHGVMNTCO-UHFFFAOYSA-N 284.327 0.413 0 40 CCAB O=C(O)CCC(=O)Nc1nc(CC(=O)O)cs1 16902366 KDCFIBMHZKFWMP-UHFFFAOYSA-N 258.255 0.574 0 40 CCAB O=c1[nH]ncn2nc(Br)c(Br)c12 17023412 HOBQQGCRZCPIHW-UHFFFAOYSA-N 293.906 0.943 0 40 CCAB CCN1CCC(n2nccc2NC(=O)CNC)CC1 163886409 DIRLMBHJQKNSQL-UHFFFAOYSA-N 265.361 0.698 0 40 CCAB CC(=O)N1CCC(C(=O)N2CC[C@H](n3nccn3)C2)CC1 239593095 DOOYFQWPPNPZIX-ZDUSSCGKSA-N 291.355 0.310 0 40 CCAB CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@H](O)C=C1COC(=O)[C@@]12O 248331111 GRRDEVSJWVNFRW-VGKMCQHDSA-N 280.320 0.587 0 40 CCAB biogenic,in-vitro Cc1ccnc(N(C)C2CN(c3cnccn3)C2)n1 1888901209 ULDYLTLBLVHLEY-UHFFFAOYSA-N 256.313 0.900 0 40 CCAB COC(=O)c1ccccc1NC(=O)CN1CCNCC1 23292111 YFHXECMMBBPZIU-UHFFFAOYSA-N 277.324 0.317 0 40 CCAB C[C@H]1CN(CCN2C(=O)NC(C)(C)C2=O)C[C@H](C)O1 28081141 UROUTOLRSXBOSE-UWVGGRQHSA-N 269.345 0.426 0 40 CCAB O=C(c1cscn1)N1CCC2(CCNC2=O)CC1 96062913 MPMYYTIGQJAUIV-UHFFFAOYSA-N 265.338 0.885 0 40 CCAB O=C(N[C@@H]1CC[C@@H](F)C1)c1nc2c(o1)CCNC2 2056226254 NXOPCXBXDPNKPR-HTQZYQBOSA-N 253.277 0.941 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)c3cc(OC)no3)C[C@@H]21 1074219877 XUGOSRKZKNGUHT-QWRGUYRKSA-N 295.339 0.618 0 40 CCAB O=C(N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1)C1(F)CC1 1565550442 DAFAYUUGGDIOGN-UPJWGTAASA-N 298.358 0.579 0 40 CCAB COc1cc(C(=O)N2CC[C@]3(C[C@@H](OC)CO3)C2)on1 2055834951 HJYHBCRINPLNDM-RNCFNFMXSA-N 282.296 0.703 0 40 CCAB O=C(O)CNC(=O)c1cc(Cl)c2c(c1)OCO2 37409879 CIZMYTDETYOVFM-UHFFFAOYSA-N 257.629 0.883 0 40 CCAB C[C@@H](NC(N)=O)C(=O)NCc1nc2ccccc2s1 30971315 PEVICBHZKKVNRH-SSDOTTSWSA-N 278.337 0.969 0 40 CCAB Cc1noc(COc2ccccc2OCC(N)=O)n1 31992 ZIMSICFQUNQCEC-UHFFFAOYSA-N 263.253 0.821 0 40 CCAB COc1ccc2c(c1OC)C(=O)N([C@H](C)C(=O)O)C2=O 46850 RHUSESQJGJEXRG-ZCFIWIBFSA-N 279.248 0.773 0 40 CCAB CCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 67686 RLOGXSUGIIKMRR-UHFFFAOYSA-N 277.328 0.054 0 40 CCAB CC(C)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 31719105 UHVDANQJALJBLS-UHFFFAOYSA-N 262.313 0.612 0 40 CCAB COc1ccc(OCC(=O)N[C@@H]2CCCCNC2=O)cc1 40521416 FIYPPEYJFXFIFC-CYBMUJFWSA-N 292.335 0.859 0 40 CCAB COC(=O)C1=CC[C@H]2C[C@H](C(=O)OC)N(C(C)=O)[C@H]2O1 3846731 RXOAEHJYRWQEFZ-NGZCFLSTSA-N 283.280 0.200 0 40 CCAB COc1ccnc(N2CCN([C@@H](C)C(=O)O)CC2)n1 51659079 OJAQGDAMYVPTPM-VIFPVBQESA-N 266.301 0.080 0 40 CCAB O=S(=O)(CCN1CCC[C@H]1CO)c1ccccc1 69665938 MEPKYPRIHPXIFJ-LBPRGKRZSA-N 269.366 0.917 0 40 CCAB CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 369408 QJCQOQUKCFKWMT-UHFFFAOYSA-N 273.090 0.206 0 40 CCAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCS(=O)(=O)C1 32780953 ZNTXZSYJYCBULK-NXEZZACHSA-N 291.369 0.125 0 40 CCAB CS(=O)(=O)NC(=O)COc1ccc(F)cc1F 42280106 ULWZFSRGTVBJBO-UHFFFAOYSA-N 265.237 0.419 0 40 CCAB CCN(CC)C(=O)N1CCN(C(=O)N2CCOCC2)CC1 816517 DJOVSLZSJCQQLN-UHFFFAOYSA-N 298.387 0.518 0 40 CCAB O=C(NCCNC(=O)c1ccco1)NC1CCC(O)CC1 47633793 QJXBJJAGWRJPJB-UHFFFAOYSA-N 295.339 0.612 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCC(=O)O)C(=O)C2 101513452 JNKOVTPLRDNBMZ-QPUJVOFHSA-N 289.353 0.386 0 40 CCAB O=C(O)[C@H]1c2ccccc2CCN1C(=O)[C@@H]1COCCO1 43593812 XYIXPOWNIYTZNW-QWHCGFSZSA-N 291.303 0.612 0 40 CCAB NC(=O)[C@@H]1CCN(C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)C1 107333967 ZGIRASOYFOGIHQ-UKKRHICBSA-N 267.398 0.857 0 40 CCAB C[C@@H]1CCC[C@@H](NC(=O)CN(C)CC(=O)O)[C@@H]1C 35304432 FFQVLHBGPHQSML-GMTAPVOTSA-N 256.346 0.944 0 40 CCAB Nc1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CSC2 57312099 ITOYNCRWNVIEFU-ZCFIWIBFSA-N 259.356 0.572 0 40 CCAB NS(=O)(=O)c1cccc(NC(=O)c2ccccn2)c1 27398172 WOKSHSJGQJELJY-UHFFFAOYSA-N 277.305 0.981 0 40 CCAB CC[C@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1 10023002 JMWKTUCAPMAOAI-QMMMGPOBSA-N 256.327 0.862 0 40 CCAB NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCOC2)cc1 48263781 KAJNGZRVZUPZJE-VIFPVBQESA-N 284.337 0.100 0 40 CCAB CNC(=O)COC(=O)[C@H]1Cc2ccccc2S1 12993915 RNCKUDJLTRNTRB-SNVBAGLBSA-N 251.307 0.993 0 40 CCAB O=C([C@@H]1CCCCO1)N1CCN(c2ncccn2)CC1 82316155 LXIYIGPFDKIRDZ-LBPRGKRZSA-N 276.340 0.694 0 40 CCAB COCCNC(=O)CSc1nnc2n1CCCCC2 6097454 GRPRJEMYYZSAHO-UHFFFAOYSA-N 284.385 0.859 0 40 CCAB CN(C)C[C@H]1CN(CCOCC(F)(F)F)CCO1 69818983 AXBDTKRTLVLUIA-JTQLQIEISA-N 270.295 0.828 0 40 CCAB Cc1noc(COC(=O)c2ccc(C(N)=O)cc2)n1 24350766 MQXJWYNMDNGDMM-UHFFFAOYSA-N 261.237 0.834 0 40 CCAB CNC(=O)c1cc(I)c[nH]1 115327545 XECWVGLGIBTQIO-UHFFFAOYSA-N 250.039 0.979 0 40 CCAB O=C1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21 19967124 MZCWIJIWQKMCBU-UHFFFAOYSA-N 278.283 0.687 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)c1cccc(S(C)(=O)=O)c1 89938648 WXNQJNMYMYPOCX-LLVKDONJSA-N 296.392 0.866 0 40 CCAB Cc1cc(Br)oc1C(=O)NC(C)(CO)CO 97098122 RVIJTAPGALQPBH-UHFFFAOYSA-N 292.129 0.824 0 40 CCAB Cc1cc(C(=O)NC(C)(CO)CO)cc(C)c1F 97098120 OYQDCDFUMBWTNZ-UHFFFAOYSA-N 255.289 0.916 0 40 CCAB CC(C)c1cc(C(=O)NC[C@@H](C)C(=O)O)n(C)n1 97018686 HCYPRRJGUFKUBH-MRVPVSSYSA-N 253.302 0.994 0 40 CCAB Cc1cc(C)nc(N2CCC[C@@H](C(=O)NCCO)C2)n1 79479331 KOVTXFNKVMRESB-GFCCVEGCSA-N 278.356 0.418 0 40 CCAB CCCCS(=O)(=O)N1CCCN(CC(=O)OC)CC1 75107104 RMVIXHIDQSXBBJ-UHFFFAOYSA-N 292.401 0.297 0 40 CCAB COCCNC(=O)C(=O)NC[C@H](C)c1ccccc1 408708272 XBHFGRWRYNNRKJ-NSHDSACASA-N 264.325 0.669 0 40 CCAB Cc1nc([C@@H]2CNCCO2)cc(N2CCOCC2)n1 72386612 SZOGGPSCAFVRAJ-LBPRGKRZSA-N 264.329 0.283 0 40 CCAB NC(=O)CN1CCC[C@H](c2cccc(-n3ccnc3)n2)C1 72355643 DNXNWNJZIFKOOU-LBPRGKRZSA-N 285.351 0.932 0 40 CCAB CONC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 30892111 YAPXGODNNMSCRA-LLVKDONJSA-N 298.364 0.765 0 40 CCAB COC[C@@](C)(O)CNS(=O)(=O)c1cc(F)ccc1F 70644083 KMXBUJVOVOEFCG-NSHDSACASA-N 295.307 0.641 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(CN)C(=O)O 218583578 QXZYBMOFXWTNRG-CKYFFXLPSA-N 287.312 0.366 0 40 CCAB CCOCCC(=O)N1CCC(N(C)S(C)(=O)=O)CC1 76856708 PONSGZMXXBVKPD-UHFFFAOYSA-N 292.401 0.295 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(CO)C(=O)O 218027095 AZPQYKROTFGSDF-GMXVVIOVSA-N 284.333 0.650 0 40 CCAB O[C@@H]1COC[C@@H]1N1CCN(c2ccccc2F)CC1 340277544 IZGBSUYNLKWZHT-UONOGXRCSA-N 266.316 0.707 0 40 CCAB CC(=O)N[C@@H](C(=O)N1C[C@H](C)O[C@H](C)C1)C(C)C 45292754 LWKZTOMARNTHMM-JFGNBEQYSA-N 256.346 0.783 0 40 CCAB COCCN1CC[C@@]2(CCCN(C(=O)NC3CC3)C2)C1=O 96223933 FKPONLBBITYBQD-OAHLLOKOSA-N 295.383 0.819 0 40 CCAB CCOCc1nc(N(C)C)ncc1C(=O)NCCOC 94992716 BXCPCHZFZVISSO-UHFFFAOYSA-N 282.344 0.455 0 40 CCAB CN(C)CC(=O)N1CC[C@]2(C1)C(=O)N(C)c1ccccc12 96244809 LVHWWVXQIVGTII-MRXNPFEDSA-N 287.363 0.695 0 40 CCAB O=C(c1ccncn1)N1CCC[C@@H](c2ccnc(O)n2)C1 257332169 XWBFZCZSTSRDNX-SNVBAGLBSA-N 285.307 0.992 0 40 CCAB Cc1cc(N2CCN(C(C)C)[C@@H](C(N)=O)C2)ncn1 253480195 VLEJXMYNDQPIKI-LLVKDONJSA-N 263.345 0.169 0 40 CCAB CCCn1ccnc1CN(C)[C@@H]1COC[C@@H](OC)[C@H]1O 585292055 WNADFRPEQQSYCT-BZPMIXESSA-N 283.372 0.500 0 40 CCAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(N)=O 73189515 CHOSPZQUMDUDEG-VIFPVBQESA-N 290.323 0.761 0 40 CCAB Cc1ccc(C(=O)NC(=S)NCC(=O)O)cc1 169584193 QRYOKBRVEPHLHT-UHFFFAOYSA-N 252.295 0.684 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1cccc(C(=O)OC)c1 12983243 AWPLLWZVCSPEKX-SECBINFHSA-N 287.337 0.786 0 40 CCAB O=C(O)CCNC(=O)CSc1ncccc1C(=O)O 16386035 OWQDWHHMEKBXGK-UHFFFAOYSA-N 284.293 0.463 0 40 CCAB COc1cccc(C[C@@H]2COCCN(CC(N)=O)C2)c1 607855124 OGRUXHBZSRCAME-ZDUSSCGKSA-N 278.352 0.671 0 40 CCAB O=C([C@@H]1CN(Cc2ccccn2)CCO1)N1CCCC1 1889099100 PCWDNJCJWHWNNF-AWEZNQCLSA-N 275.352 0.905 0 40 CCAB O=C1NCCC[C@@H]1N1C(=O)c2ccc(O)cc2C1=O 36428478 NEBVIJWQHLFAMK-JTQLQIEISA-N 260.249 0.267 0 40 CCAB CCCNC(=O)NCc1noc([C@@H]2CCC(=O)N2CC)n1 1775963816 FCXFWGSNCQIYNF-VIFPVBQESA-N 295.343 0.962 0 40 CCAB biogenic,in-vitro O=C(O)C[C@H]1CCCCN1C(=O)[C@@H]1COCCO1 38026544 FKQYAZRWOWSSCV-ZJUUUORDSA-N 257.286 0.258 0 40 CCAB Cc1ccccc1NC(=O)C[C@@H](NC[C@H](C)O)C(=O)O 5257697 WOOUJKJZGWZXJB-CMPLNLGQSA-N 280.324 0.747 0 40 CCAB COC(=O)[C@H]1C[C@H](N)CN(C(=O)OC(C)(C)C)C1 76697132 BEOGYMDIRWHZBM-IUCAKERBSA-N 258.318 0.744 0 40 CCAB CN(Cc1ccccc1)C(=O)NCCN1C(=O)CCC1=O 73062379 RWLWKWVEACMTAA-UHFFFAOYSA-N 289.335 0.977 0 40 CCAB COC(=O)C(C)(C)NC(=O)CCNC(=O)c1ccoc1 40090315 WDBOZOMIKWUTPS-UHFFFAOYSA-N 282.296 0.467 0 40 CCAB O=C1NCCCC[C@H]1Sc1nnnn1C[C@H]1CCCO1 11468753 NTXQCJQOFDPOKP-NXEZZACHSA-N 297.384 0.613 0 40 CCAB O=C(O)[C@@H]([C@H]1NCCS1)N1C(=O)c2ccccc2C1=O 1707357 QNFIQGFJXILBFE-ZJUUUORDSA-N 292.316 0.398 0 40 CCAB in-vitro CCO[P@](=O)(NC=S)NC(=S)N1CC1 1707663 KFEWGIGEWVRFCK-GFCCVEGCSA-N 253.289 0.868 0 40 CCAB CC(=O)N[C@H](CC(=O)Nc1ccccc1)C(=O)O 1709640 NBBQFWPLWZJVOP-SNVBAGLBSA-N 250.254 0.605 0 40 CCAB Cc1cccc(NC(=O)C[C@@H](NC[C@H](C)O)C(=O)O)c1 4279953 OPGJMWUIEGIQJZ-CMPLNLGQSA-N 280.324 0.747 0 40 CCAB CC1(C)COCCN1C(=O)[C@H]1CCS(=O)(=O)C1 60542556 WPKYGAARZFBBMI-VIFPVBQESA-N 261.343 0.059 0 40 CCAB S=C(NCCN1CCOCC1)N[C@H]1C[C@H]2CC[C@H]1C2 103333702 PNBCXZXXHCYQSQ-AVGNSLFASA-N 283.441 0.971 0 40 CCAB O=C(Nc1cccnc1-n1cccn1)[C@H]1COCCO1 25012527 PCYUVBGEOURVDD-LLVKDONJSA-N 274.280 0.621 0 40 CCAB NC(=O)C[C@H](NC(=O)c1ccccc1Cl)C(=O)O 3068365 ZHHYFQDAWUJSPO-QMMMGPOBSA-N 270.672 0.398 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1N 54962372 GQJOKDVZCWTBHR-ZFSZKFIGSA-N 281.308 0.160 0 40 CCAB NC(=O)CCn1cnc2sc3c(c2c1=O)CCC3 12592074 CWQCAZDNJDOXKV-UHFFFAOYSA-N 263.322 0.822 0 40 CCAB CN(C)C(=O)CN1C=Nc2ccccc2S1(=O)=O 58281797 SMSKSCUSENKPFD-UHFFFAOYSA-N 267.310 0.439 0 40 CCAB CC(=O)c1cccc(OCCCC(=O)N(C)CC(N)=O)c1 58806845 ZMRSMXTYEBLWOQ-UHFFFAOYSA-N 292.335 0.992 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)N[C@H]1CCS(=O)(=O)C1 48277922 RIKAHBJVJGKDFH-ZJUUUORDSA-N 286.353 0.697 0 40 CCAB C[C@]1(NC(=O)CCc2ccco2)CCS(=O)(=O)C1 48355633 SUTIBALXZMLDLC-LBPRGKRZSA-N 271.338 0.906 0 40 CCAB C[C@H](Sc1ccc(Cl)nn1)C(=O)NC(N)=O 48403883 UWYUWWXXBOQCJK-BYPYZUCNSA-N 260.706 0.806 0 40 CCAB CN(CCNC(=O)C1CCN(C(=O)C2CC2)CC1)C1CC1 63117687 YGAAAURMBRVHTO-UHFFFAOYSA-N 293.411 0.845 0 40 CCAB CCO/C=C(\C(=O)OCC)c1cc(=O)[nH]c(=O)[nH]1 4114441 NBLPAPPYCIFWPX-SREVYHEPSA-N 254.242 0.004 0 40 CCAB COCCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C 13633417 BMLLZNCGPDGWJG-UHFFFAOYSA-N 298.368 0.570 0 40 CCAB CC(=O)c1c[nH]c(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1 18601644 DKDHBHCTLPLKBJ-JTQLQIEISA-N 295.295 0.594 0 40 CCAB Cc1cc([C@@H]2CCCN2C(=O)Cn2cnnn2)on1 65475046 BHIFEKPJAOGQME-VIFPVBQESA-N 262.273 0.333 0 40 CCAB C[C@@H](NC(=O)NC[C@@H]1CCCO1)c1nncn1C 65439954 KCNAWNXBMZSCNI-BDAKNGLRSA-N 253.306 0.354 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8985854 IZCZEEXRFSPPNA-UHFFFAOYSA-N 282.365 0.681 0 40 CCAB Cn1c(=O)c2c3c(sc2n2nnnc12)COC(C)(C)C3 4793336 WSUPUYPMSYKDGA-UHFFFAOYSA-N 291.336 0.889 0 40 CCAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(N)=O)C2=O 6940771 LFYGCWFAEHNSJA-SDBXPKJASA-N 267.329 0.609 0 40 CCAB C[C@@H]1CCCCN1C(=O)COC(=O)c1nccnc1N 7006988 KOEJXAAJNBRXJF-SECBINFHSA-N 278.312 0.617 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H]2CCCNC2)cc1F 71397326 IVHNRXIXNIYQTC-SECBINFHSA-N 288.344 0.865 0 40 CCAB O=C(CN1C(=O)[C@@H]2CCCN2C1=O)NC1CCCC1 15497348 VUIXQJKRUUEXGX-JTQLQIEISA-N 265.313 0.472 0 40 CCAB NC(=O)c1cccc(CS(=O)(=O)C[C@H]2CCCCO2)n1 96001616 KWNJQIVJIUQYNR-LLVKDONJSA-N 298.364 0.664 0 40 CCAB COCCNC(=O)[C@@H](C)Oc1ccc(-n2cnnn2)cc1 28575611 RGUUKRLHTOGSGM-SNVBAGLBSA-N 291.311 0.192 0 40 CCAB Cc1cc(C)n(C[C@H]2CN([C@@H]3CCOC3=O)CCO2)n1 69376249 IGWXXLQZRWWXJG-CHWSQXEVSA-N 279.340 0.516 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1Cc2ccccc2O1 72096486 QTFUDFBYJHXKQB-SKDRFNHKSA-N 260.293 0.337 0 40 CCAB CCO[C@H]1C[C@H](N(C)C(=O)Cn2cnnn2)C12CCCC2 72293450 JOCQTFIQLPYGGU-RYUDHWBXSA-N 293.371 0.869 0 40 CCAB CC(C)c1nnsc1C(=O)NCCc1ncn[nH]1 87442711 OULPTAHJKDPRFS-UHFFFAOYSA-N 266.330 0.752 0 40 CCAB CC(C)c1nc(CN(C)[C@H]2CCN(CC(N)=O)C2)no1 76047423 NKTHALQFGWGSRT-JTQLQIEISA-N 281.360 0.184 0 40 CCAB Cc1cc(C)c(CNc2ccc3nnnn3n2)c(=O)[nH]1 72305741 UUIPUOYIURJIBD-UHFFFAOYSA-N 271.284 0.437 0 40 CCAB COc1cccc([C@H](C)CC(=O)NCc2n[nH]c(=O)[nH]2)c1 84633637 UWQBRWJEZBAJIG-SECBINFHSA-N 290.323 0.917 0 40 CCAB CC(C)C(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N(C)C 306140019 UHJKAOCXSGMSMS-LBPRGKRZSA-N 298.383 0.365 0 40 CCAB Cc1ccccc1C(=O)N1CCC(C(=O)NCCO)CC1 408972044 OUPPMBMGGJNEOC-UHFFFAOYSA-N 290.363 0.956 0 40 CCAB CCCCC[C@@H](O)CCCC(=O)OC[C@@H](O)CO 38654420 ILJDYMFZBMWGGZ-NEPJUHHUSA-N 262.346 0.994 0 40 CCAB endogenous,in-man C[C@H]1Oc2ccc(NC(=O)[C@@H]3CCC(=O)N3)cc2NC1=O 30561151 MXOZONGTPUIFFC-APPZFPTMSA-N 289.291 0.623 0 40 CCAB CCOC(=O)C(CC[C@@H](C)O)(NC(C)=O)C(=O)OCC 72220811 DMBVUJOFIAXICU-SECBINFHSA-N 289.328 0.149 0 40 CCAB Cc1cc(=O)[nH]c(S[C@@H]2CCS(=O)(=O)C2)n1 217341502 RQPIYPXGJKEWOZ-SSDOTTSWSA-N 260.340 0.358 0 40 CCAB O=C(NC1CN(C(=O)NCCn2cccn2)C1)C1CCC1 188854918 OLQWWSXZPIGRLT-UHFFFAOYSA-N 291.355 0.193 0 40 CCAB CNC(=O)c1cccc([C@@H]2CN(CCO)CCN2C)c1 72366578 YNDKVUGIOYUMRF-AWEZNQCLSA-N 277.368 0.327 0 40 CCAB COCCN1CCC[C@@H](c2ncncc2S(C)(=O)=O)C1 72356510 CDTZIBCJQFRXGG-LLVKDONJSA-N 299.396 0.706 0 40 CCAB NC[C@H]1CCN(c2ccc(F)cc2F)S1(=O)=O 222544085 IOCGSMXKHNFVPC-MRVPVSSYSA-N 262.281 0.832 0 40 CCAB O=C(NC[C@@H]1C[C@@H]2C=C[C@H]1C2)C(=O)Nc1c[nH]ccc1=O 44918351 LGNAEIFYKPDZKN-VWYCJHECSA-N 287.319 0.642 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1nc2ccccc2s1 44916634 DPYSTBRXTIZERV-UHFFFAOYSA-N 299.377 0.575 0 40 CCAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(CNc2ccccn2)C1 96218965 IQRRPWHHBGUXGB-YPMHNXCESA-N 297.380 0.402 0 40 CCAB OCCOCc1nnn2c1CN(Cc1ccoc1)CCC2 96256062 HGPWVFTZIUDUTQ-UHFFFAOYSA-N 292.339 0.786 0 40 CCAB C[C@@H](CCN(C)C)NS(=O)(=O)c1cccnc1 96428389 CAOOCDOGDAXHNH-JTQLQIEISA-N 257.359 0.700 0 40 CCAB O=C1CC2(CCN(C(=O)c3ccncc3F)CC2)CN1 91409208 BJHJJWRNDFOQPV-UHFFFAOYSA-N 277.299 0.963 0 40 CCAB CN1C(=O)[C@@]2(CCN(CC(=O)O)C2)c2ccccc21 96244813 UNBWOYGVSAXHLQ-CQSZACIVSA-N 260.293 0.691 0 40 CCAB CC1(C)O[C@H]2[C@@H](CO[C@@H]3OC(C)(C)O[C@@]23CO)O1 247945003 HVDRMLNGZJXRDH-SREGZZRCSA-N 260.286 0.377 0 40 CCAB CC(C)N1CCCc2c(O)nc(N3CCNCC3)nc21 256054191 VHDSZHSTBFISMK-UHFFFAOYSA-N 277.372 0.753 0 40 CCAB COc1cccc(CN2CCN(C(C)=O)[C@H](C(N)=O)C2)c1 257206282 BCRYKWQALQQZLD-AWEZNQCLSA-N 291.351 0.213 0 40 CCAB FC(F)(F)Cn1cc(CNCCN2CCOCC2)cn1 256053776 SUVOOPHPPISNEV-UHFFFAOYSA-N 292.305 0.867 0 40 CCAB Oc1cc(CC[C@H]2CN(c3ccncn3)CCO2)ncn1 257262154 LKIHEYGVMIBDDL-LBPRGKRZSA-N 287.323 0.810 0 40 CCAB Cc1cc(C(=O)N[C@]2(C(=O)O)CCSC2)no1 43508565 FERGXMFMLZXLDS-SNVBAGLBSA-N 256.283 0.673 0 40 CCAB O=C1CN(C(=O)Nc2c(F)cccc2F)CCN1 48469930 IAIGISOBWVZQIP-UHFFFAOYSA-N 255.224 0.929 0 40 CCAB Cc1cncc(N2CCN(c3ccnc(N(C)C)n3)CC2)n1 302218879 LGFZLIWMLQYPLB-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB C[C@H](Cc1ccc(F)cc1)NCCN1C(=O)CNC1=O 97095419 WHQUDFWGDRVNSN-SNVBAGLBSA-N 279.315 0.898 0 40 CCAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(N)=O 13061932 JAGANLXYLSIMGT-UHFFFAOYSA-N 285.731 0.704 0 40 CCAB COC(=O)CN(C)C(=O)[C@H]1CCN(c2ccccc2)C1=O 12590774 JBWYPSBCTKPHPQ-GFCCVEGCSA-N 290.319 0.671 0 40 CCAB NC1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 19512674 NTJRIKIDGGEIGE-ZDUSSCGKSA-N 262.309 0.776 0 40 CCAB in-vitro COc1nn(C)cc1C(=O)Nc1ccc(C(N)=O)cc1 9070072 CQPOYJBLHRVSKP-UHFFFAOYSA-N 274.280 0.780 0 40 CCAB CCc1cc(N2CCO[C@@H](C(=O)NC3CC3)C2)ncn1 1889070790 XUYXKHGBNSXQPB-GFCCVEGCSA-N 276.340 0.523 0 40 CCAB COc1ccc([C@H](N)CC(=O)N2CCOCC2)cc1O 19927138 AYQQYZIEEBIUPD-LLVKDONJSA-N 280.324 0.650 0 40 CCAB CC(C)(C)CC(=O)N1CC(N2C(=O)COC2=O)C1 239611762 FDWHVHBARYOPRH-UHFFFAOYSA-N 254.286 0.612 0 40 CCAB CCN(C(=O)CC1(N)CCC1)[C@H](C)CS(C)(=O)=O 195543489 YRHKLRVIVRSYNS-SNVBAGLBSA-N 276.402 0.540 0 40 CCAB C[C@H](O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O 2060993511 VQDYRGFUULADHK-XVKPBYJWSA-N 271.700 0.833 0 40 CCAB Cc1ncoc1C(=O)N[C@H]1CCc2onc(CO)c2C1 2055730282 UBRHOCLBQWJGNM-QMMMGPOBSA-N 277.280 0.751 0 40 CCAB CCC(CC)C(=O)NC[C@]1(OCCO)CCOC1 617715049 VKKDAAFKHOIION-CYBMUJFWSA-N 259.346 0.707 0 40 CCAB CS(=O)(=O)NC[C@](O)(c1ccoc1)c1ccco1 390829468 ZFKDVZNBKGTWIH-NSHDSACASA-N 271.294 0.658 0 40 CCAB CN(CCCNC(=O)C[C@@H]1C=CCC1)S(C)(=O)=O 40089386 CJCKLKVNIRSHBG-LLVKDONJSA-N 274.386 0.740 0 40 CCAB C[C@@H](C(=O)N1CCC[C@H](C(=O)O)C1)n1cccn1 20258829 KDWYPHMPGOSTGU-UWVGGRQHSA-N 251.286 0.767 0 40 CCAB CCCNC(=O)[C@@H](C)N1CCN(C(=O)c2ccoc2)CC1 45782851 YKVDNGRQILBBHS-GFCCVEGCSA-N 293.367 0.952 0 40 CCAB Cn1ccnc1CCNc1ncnc2c1cnn2C 40639711 ZBURPHLLJIRLNK-UHFFFAOYSA-N 257.301 0.751 0 40 CCAB NC[C@@H]1CN(C(=O)c2ccc(F)c(F)c2F)CCO1 11887418 DKQQDTSINKTGHL-SSDOTTSWSA-N 274.242 0.904 0 40 CCAB Cc1ccc(-c2noc(CCC(=O)O)n2)c(=O)n1C 22121575 NKKRFJNGSLMLOB-UHFFFAOYSA-N 263.253 0.761 0 40 CCAB CC(=O)[C@H]1C(=O)C(=O)N(c2cccc(C)c2C)C1=O 102967455 DEEHQSFZIRACIS-NSHDSACASA-N 259.261 0.951 0 40 CCAB CCc1cc(=O)[nH]c(N2CCC[C@H](C(=O)O)C2)n1 57329446 JJAVZRGPBITONP-QMMMGPOBSA-N 251.286 0.633 0 40 CCAB Cc1cc(C)n(CCCNC(=O)C2=COCCO2)n1 23246409 WEUHIIDROPTPMX-UHFFFAOYSA-N 265.313 0.894 0 40 CCAB CN(CC(N)=O)[C@@H](C(=O)N1CCCC1)c1ccccc1 47628718 XYRVMDHDHQPNDN-CQSZACIVSA-N 275.352 0.767 0 40 CCAB C[C@@H]1CN(CC(=O)NC[C@@H]2CCCO2)[C@H](C)CO1 58724207 ZINMKISNGVQWRT-UTUOFQBUSA-N 256.346 0.391 0 40 CCAB CCOC(=O)/C=C1/NC(=O)[C@H](CC(=O)OC)S1 13566873 OUZCWGDGLNYKPN-ZHURGCMGSA-N 259.283 0.186 0 40 CCAB COc1ccc(N)cc1NC(=O)CN1CCOCC1 19255358 MNFRBLGBBIMAOZ-UHFFFAOYSA-N 265.313 0.548 0 40 CCAB CN(CCc1cccs1)C(=O)[C@@H]1C[C@H](O)CN1 93289726 CQPWACNZRZYQJK-ONGXEEELSA-N 254.355 0.472 0 40 CCAB CCN[C@H](CC(=O)Nc1ccccc1O)C(=O)O 65090333 CCFMWSIWQIELPA-SECBINFHSA-N 252.270 0.784 0 40 CCAB CC[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@@H]1N(C)C 89948425 RYWKUONYHYWLNA-RDBSUJKOSA-N 284.400 0.981 0 40 CCAB Nc1c(N2CCC(O)CC2)ncnc1-n1cccn1 84615302 VBLMJJCHLAUZJU-UHFFFAOYSA-N 260.301 0.206 0 40 CCAB O=c1ccc(CNS(=O)(=O)Cc2ccccc2)c[nH]1 95459893 HDTROOUUQILKOS-UHFFFAOYSA-N 278.333 0.995 0 40 CCAB CCO[C@@H]1C[C@H](NC(=O)N[C@@H](C)c2nncn2C)[C@@H]1OC 95942763 QZNCYCWQIHBLOG-MMWGEVLESA-N 297.359 0.368 0 40 CCAB CN1CCO[C@H](C(=O)Nc2ccc3[nH]nnc3c2)C1 89385633 IGGQNWJBRVHGRI-NSHDSACASA-N 261.285 0.227 0 40 CCAB C[C@H]1Cc2nnc(CO)n2CCN1C(=O)OC(C)(C)C 503852588 GUFJCXKDGXYNPK-VIFPVBQESA-N 282.344 0.952 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 38994853 SZDGAPWYJPRMQH-YAMSLAJTSA-N 263.293 0.796 0 40 CCAB CCCN1CC[C@H]2NC(=O)C(C(=O)OC)=C[C@@H]2C1 72415078 GEVVZRAVWXQQDW-MWLCHTKSSA-N 252.314 0.316 0 40 CCAB COCCCNS(=O)(=O)c1cnn(C(C)C)c1 72239258 MSDTVYXIOKPOAI-UHFFFAOYSA-N 261.347 0.779 0 40 CCAB COc1cc(C)n(CCNC(=O)c2cnccn2)c(=O)c1 225614035 DPAZMVUKBQMBEJ-UHFFFAOYSA-N 288.307 0.385 0 40 CCAB O=C(NC1CC1)c1ccn(-c2cc(S)ncn2)n1 44841904 BVKVPCIWIKIDHC-UHFFFAOYSA-N 261.310 0.843 0 40 CCAB CON(C)C(=O)c1nnn(-c2ccc(F)cc2)n1 75163608 WUXBPBIJTVEFTL-UHFFFAOYSA-N 251.221 0.435 0 40 CCAB CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C1CCCC1)C2 514290336 XLZSIHGIZSQQAX-HUUCEWRRSA-N 293.411 0.281 0 40 CCAB biogenic,in-vitro CNC(=O)[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C(C)C 96054233 SESKGPGBTQKJLE-RWMBFGLXSA-N 289.383 0.510 0 40 CCAB Cc1ccnc(NC(=O)CN(C)C(=O)N(C)C)c1 96501179 RCQTVECRLHVJBC-UHFFFAOYSA-N 250.302 0.942 0 40 CCAB CN(CC(=O)N[C@@H]1CCNC1)C(=O)OC(C)(C)C 96523441 VYOSIZRRDJSFFL-SECBINFHSA-N 257.334 0.331 0 40 CCAB COCCN1CC[C@]12CCN(C(=O)[C@H]1CCCO1)C2 247848056 NSJDGIAJYYFJSQ-OCCSQVGLSA-N 268.357 0.489 0 40 CCAB CC(=O)NCC[C@H]1CCCCN1C(=O)c1cnccn1 257309824 UCNOOOHKWANTQT-GFCCVEGCSA-N 276.340 0.998 0 40 CCAB O=C(Cn1cccn1)N1CCO[C@@H](c2ccncc2)C1 257244300 IKSMFKNCRPVDSP-CYBMUJFWSA-N 272.308 0.878 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cnc(C)cn2)[C@H]1O 257211478 BZACADWLSXNIGB-FBIMIBRVSA-N 251.286 0.053 0 40 CCAB O=C(C1CCOCC1)N1CC[C@](O)(CN2CCCC2)C1 257219811 DIGJZKRZTMHOFN-HNNXBMFYSA-N 282.384 0.472 0 40 CCAB CNc1nccnc1[C@H]1CN(Cc2cncnc2)CCO1 257340975 ZIIHJTIJUFUFCY-GFCCVEGCSA-N 286.339 0.882 0 40 CCAB Cc1cc(C)nc([C@@H]2CN(C(=O)CCC(=O)O)CCO2)n1 257238048 HJJBMJWZFMYOSA-NSHDSACASA-N 293.323 0.858 0 40 CCAB Nc1cccc([C@@H]2CN(C(=O)c3cccnn3)CCO2)n1 257333914 YDRCPPHTMFYCEW-LBPRGKRZSA-N 285.307 0.668 0 40 CCAB COc1ncc(CN2CCOC[C@@H]2c2ccn[nH]2)cn1 257238371 HKRQGOAVTARMCJ-GFCCVEGCSA-N 275.312 0.782 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)c1cn(C)cn1)C2 575404079 PSVYSKQBZGHUSC-SECBINFHSA-N 267.354 0.767 0 40 CCAB CN1C[C@@H](C(=O)NC[C@H](c2cccs2)N(C)C)CC1=O 46144116 RDZXIPTXUVPKRL-WDEREUQCSA-N 295.408 0.945 0 40 CCAB CC(C)S(=O)(=O)NC[C@H]1CCCN(CC(C)(C)O)C1 95395032 YNMJKLTUTCGPRQ-GFCCVEGCSA-N 292.445 0.797 0 40 CCAB COc1ncccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O 3155119 QDZPKXXNXLAZMU-QMMMGPOBSA-N 282.252 0.138 0 40 CCAB CC[C@H](CCC(=O)O)n1c(=O)c2c(ncn2C)n(C)c1=O 1569985944 CSJJLHWAKWRBED-MRVPVSSYSA-N 294.311 0.250 0 40 CCAB NC(=O)CSc1ccc(NC(=O)c2ccco2)nn1 11739128 IRDKNZAMASCSTN-UHFFFAOYSA-N 278.293 0.899 0 40 CCAB OCCN1CCN(C(=S)c2ccc(O)cc2)CC1 13547458 QNSSHJOJSKWXBX-UHFFFAOYSA-N 266.366 0.678 0 40 CCAB COC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O 14675066 UTHKJLUXHNZRPM-UHFFFAOYSA-N 291.259 0.389 0 40 CCAB Cc1noc(-c2cn(CCNC(=O)C3CCCC3)nn2)n1 225584117 RVBQZHBJMFQXEZ-UHFFFAOYSA-N 290.327 0.943 0 40 CCAB COC(=O)[C@@H](NC(=O)c1cnc(C)cn1)C(C)C 35163367 DZUMLAQCNITKSJ-JTQLQIEISA-N 251.286 0.712 0 40 CCAB CNC(=O)NC(=O)CCN1CCN(c2nccs2)CC1 29967754 SAMBQVNJRPNUTL-UHFFFAOYSA-N 297.384 0.111 0 40 CCAB Cc1nscc1C(=O)N1CCOC[C@H]1CC(=O)O 263283536 KGLOTRDFLPOTBP-MRVPVSSYSA-N 270.310 0.767 0 40 CCAB CO[C@H]1COC2(CCN(C(=O)c3csnn3)CC2)C1 1614947709 LKRFCBRWBKPQGI-SECBINFHSA-N 283.353 0.948 0 40 CCAB CCOC(=O)[C@@H]1OCCN(C(=O)OC(C)(C)C)C1=O 1565504999 QNXKGPYJYNJYBL-MRVPVSSYSA-N 273.285 0.712 0 40 CCAB Cc1cc(Oc2ccc(OCC(N)=O)nn2)nc(Cl)n1 4193040 RTPYMKQNGACMPK-UHFFFAOYSA-N 295.686 0.885 0 40 CCAB CCOC(=O)C(=O)Nc1c(C)nc2scc(C)n2c1=O 8931692 RMVOUDSEBOYKIT-UHFFFAOYSA-N 295.320 0.874 0 40 CCAB Cc1cc(CN[C@@H]2CCc3onc(CO)c3C2)n(C)n1 2055729989 MPAVHPSTPGETQH-SNVBAGLBSA-N 276.340 0.856 0 40 CCAB Nc1nnc(SCC(=O)Nc2ncccn2)s1 2444350 XFTFOVFEKLUOIG-UHFFFAOYSA-N 268.327 0.641 0 40 CCAB CCn1cnnc1CNC(=O)[C@@H]1COc2ccccc2O1 40535098 FTNFYMRIMTUIJM-LBPRGKRZSA-N 288.307 0.754 0 40 CCAB NC(=O)COC(=O)[C@@H]1CSCN1C(=O)c1ccccc1 40556242 NXACRRQNWZKFEE-JTQLQIEISA-N 294.332 0.230 0 40 CCAB COCCNS(=O)(=O)c1ccc(Cl)c(N)c1 11801315 RYSCIAMEWCLNSJ-UHFFFAOYSA-N 264.734 0.847 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(C(=O)C=C(C)C)C[C@@H]21 108525859 DAVIOLJZTKVALV-STQMWFEESA-N 266.341 0.801 0 40 CCAB C[C@H](Cc1ccco1)NS(=O)(=O)N1CCOCC1 32825809 VDYPUUUMYZRGBR-SNVBAGLBSA-N 274.342 0.377 0 40 CCAB CC1(C)C[C@@H](NCCN2C(=O)CCC2=O)CCO1 12296416 HWWNAAWYWOSRSV-JTQLQIEISA-N 254.330 0.683 0 40 CCAB biogenic Cn1/c(=N\C(=O)Cn2cnnn2)sc2ccccc21 104991992 FHOGHZFOIZCMII-ACCUITESSA-N 274.309 0.354 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccnc4)C(=O)[C@H]13)O2 100870349 SADYJQNJLLWXCC-JUFZMCDQSA-N 286.287 0.448 0 40 CCAB CCCC1(CN2CCCCCC2=O)C(=O)NC(=O)NC1=O 3067459 JEYWCKOOXUOMAR-UHFFFAOYSA-N 295.339 0.542 0 40 CCAB C[C@H](N)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 109040358 JCVQFTKZKFQDTJ-VHSXEESVSA-N 272.374 0.168 0 40 CCAB O=C(Cc1ccccc1C(=O)O)N[C@@H]1CCCCNC1=O 44980316 ZLDJPCBSEUJFSB-GFCCVEGCSA-N 290.319 0.712 0 40 CCAB CN(CC(=O)NC(N)=O)Cc1ccc(F)c(F)c1 36393392 SQVGQOWIWXJQCU-UHFFFAOYSA-N 257.240 0.592 0 40 CCAB CCCCOC(=O)C[C@H]1SC(=O)N(CC(N)=O)C1=O 65090559 LGRJHZVJWLMODE-SSDOTTSWSA-N 288.325 0.269 0 40 CCAB CC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)(C)C 89890961 LDPNPDALJOAZEJ-DTWKUNHWSA-N 293.385 0.814 0 40 CCAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2[nH]1 9879853 DJQZFOPRFYSVIT-QMMMGPOBSA-N 297.336 0.314 0 40 CCAB CNC(=O)CCCN(c1ccccc1)S(C)(=O)=O 408622207 BINYVSGCYGIHDD-UHFFFAOYSA-N 270.354 0.979 0 40 CCAB CCc1noc(CN2CCc3ncnc(OC)c3C2)n1 97201898 SGNMZBNBOLUWKB-UHFFFAOYSA-N 275.312 0.989 0 40 CCAB COCCN(CC(=O)OC)C(=O)[C@H](C)n1nc(C)cc1C 78711131 LNZPZUNNNODNLA-LBPRGKRZSA-N 297.355 0.709 0 40 CCAB OCCN1CCN(Cc2nc(C3CC3)no2)CC1 95948515 BQDTZEMBKVTZET-UHFFFAOYSA-N 252.318 0.057 0 40 CCAB Cc1cc(=O)n([C@H](C)C(=O)NCC(F)(F)F)o1 95984771 BBQWBQZSUVJBIE-ZCFIWIBFSA-N 252.192 0.989 0 40 CCAB CCc1cnc(CCNC(=O)N[C@@H](C)CO)s1 74841479 UOQQRJYDIROEQN-QMMMGPOBSA-N 257.359 0.928 0 40 CCAB Cc1cc(=O)c(OCC(=O)NCc2ccccn2)cn1C 79488807 DJFSGFBHWLSCOB-UHFFFAOYSA-N 287.319 0.784 0 40 CCAB Cc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)c(=O)[nH]1 75118635 NTMUQJWGDZFZFF-GXSJLCMTSA-N 250.298 0.981 0 40 CCAB Cc1occc1[S@@](=O)Cc1nc(N)nc(N(C)C)n1 189612692 IFSOTRMJKQZGJT-IBGZPJMESA-N 281.341 0.729 0 40 CCAB COC(=O)c1ncn(CC(=O)c2cc(C)[nH]c2C)n1 78995637 BBMHZRGYAZTGEY-UHFFFAOYSA-N 262.269 0.893 0 40 CCAB COCc1cccc(S(=O)(=O)N2CCN(C)CC2)c1 72240308 UBTGUWMAHVTLCS-UHFFFAOYSA-N 284.381 0.769 0 40 CCAB COC(=O)c1ccccc1NC(=O)C(C)(C)NC=O 35170730 XRCVIUVZJZDMJR-UHFFFAOYSA-N 264.281 0.936 0 40 CCAB N[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218002960 HGEDWJUOQXQQMS-NXEZZACHSA-N 261.730 0.576 0 40 CCAB NC[C@@H](CO)[C@H](c1ccccc1)N1CCOCC1 72210332 HJAGJAWCAVQKIM-KBPBESRZSA-N 250.342 0.627 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)C(=O)O 218578725 DIXPNMYYHODTFO-HOSYDEDBSA-N 287.312 0.366 0 40 CCAB CC(C)S(=O)(=O)N1CC[C@H](c2ccnc(N)n2)C1 72383365 MKUBYQXDZRDOBX-VIFPVBQESA-N 270.358 0.586 0 40 CCAB CC(=O)N1CCN[C@H](c2cccc(C(=O)N(C)C)c2)C1 72366066 QROGNDPVTXJAEK-AWEZNQCLSA-N 275.352 0.881 0 40 CCAB COC(=O)c1ccc2c(c1)c(=O)cc(C)n2Cc1nnn[nH]1 40175744 GMPRDIAXQDAQTL-UHFFFAOYSA-N 299.290 0.658 0 40 CCAB CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1 44893611 WTGOFHXQFMXGNY-CQSZACIVSA-N 288.347 0.928 0 40 CCAB O=C(O)C[C@H]1NC(=S)N(CCc2ccccc2)C1=O 225783912 AURRDJOYJDQNCD-SNVBAGLBSA-N 278.333 0.789 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1nccs1 192680699 TZNINQQEFIVIDV-VIFPVBQESA-N 282.369 0.682 0 40 CCAB COc1ccc(-n2ncc3c(=O)n(N)cnc32)c(C)c1 85397942 VHOVCXGKUYHOBD-UHFFFAOYSA-N 271.280 0.613 0 40 CCAB O=C(O)c1nnn2cc(-c3ccccc3)[nH]c(=O)c12 96031990 SAMWDUUOLOLACI-UHFFFAOYSA-N 256.221 0.783 0 40 CCAB Cc1cccc(CN2CCC3(CC2)C(=O)NCCN3C)n1 96077109 RYBKAFNFUACLHU-UHFFFAOYSA-N 288.395 0.786 0 40 CCAB COc1ccc([C@@H]2N[C@H](C(=O)O)C[C@H]3NC=N[C@H]23)cc1 248180447 DDBKZVFOZINLEB-VOAKCMCISA-N 275.308 0.552 0 40 CCAB COCCN1C[C@H]2O[C@H](C[C@H]2C(=O)NCC(C)C)C1 248254476 UBYUDQUAIOVPBW-JHJVBQTASA-N 270.373 0.494 0 40 CCAB CN(C)[C@@H]1CN(C(=O)/C=C/c2ccncc2)C[C@H]1O 257341223 ZJKJZTSXJABKIK-CDJBXZAQSA-N 261.325 0.228 0 40 CCAB O=C(C1CC1)N1CCN(c2nccn(C3CC3)c2=O)CC1 537405905 AWFYYQTUAVWANA-UHFFFAOYSA-N 288.351 0.637 0 40 CCAB CC(=O)N1CCN([C@H]2CN(Cc3ccno3)C[C@H]2C)CC1 89937288 JSMGUDKQBRPVMS-DOMZBBRYSA-N 292.383 0.659 0 40 CCAB COCCN1[C@@H](C)CN(Cc2nncn2C)C[C@@H]1C 96483716 CMPNLTRAMWYJJQ-RYUDHWBXSA-N 267.377 0.356 0 40 CCAB OCCN1CCN(Cc2nc(-c3ccsc3)no2)CC1 96794828 DTENTUZUMRCQEQ-UHFFFAOYSA-N 294.380 0.908 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)Nc1nncs1 12397393 ZSUBCMYWKIHKLR-UHFFFAOYSA-N 253.243 0.222 0 40 CCAB CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1C 12437109 OCWRIZLQAKGMPN-AEHQLWAISA-N 286.324 0.705 0 40 CCAB O=C(O)[C@H]1CCC(=O)N(c2nc3ccccc3[nH]2)N1 17043741 CFJSMCVAYFOWIV-SECBINFHSA-N 260.253 0.648 0 40 CCAB O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@H]1O)[C@H]23)OCO5 3873175 XGVJWXAYKUHDOO-FWYOQMDTSA-N 287.315 0.749 0 40 CCAB CN1C[C@@H](NC(=O)c2c(O)cccc2F)CCC1=O 125640913 VDSZJXVYWXCISI-QMMMGPOBSA-N 266.272 0.882 0 40 CCAB O=C(CCNc1nnc(O)nc1O)N1CCCCC1 8674196 SADJMAKSZWYUNI-UHFFFAOYSA-N 267.289 0.097 0 40 CCAB CC(C)c1noc(CCC(=O)N2CCC(C(N)=O)CC2)n1 32656129 HSJVVTFXJOSINI-UHFFFAOYSA-N 294.355 0.850 0 40 CCAB Cc1cc([C@@H]2CCCN2CC(=O)N2CCNC2=O)no1 27885204 ILSQQESZYFULML-NSHDSACASA-N 278.312 0.672 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)c3csnn3)C[C@H]21 1565548992 KUUNQZPKISSVCF-MNOVXSKESA-N 282.369 0.472 0 40 CCAB O=C(C[C@H](NCCOCCO)C(=O)O)Nc1ccccc1 4939462 ALNRYGIAPRTRCM-LBPRGKRZSA-N 296.323 0.067 0 40 CCAB C[C@@H](O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1 13397863 CQXZVXNVRFIVCN-VXNVDRBHSA-N 280.276 0.879 0 40 CCAB biogenic,in-vitro CCN1CCN([C@@H]2COC3(CCNCC3)C2)CC1 20062112 XEMRDGWIXULDQK-ZDUSSCGKSA-N 253.390 0.535 0 40 CCAB Cn1c(COc2ccc3c(c2)OCO3)cc(=O)n(C)c1=O 40477977 ZVYDUECKRUQUPI-UHFFFAOYSA-N 290.275 0.392 0 40 CCAB CC1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1 11774919 BHXRGJXGRQSHPM-SNAWJCMRSA-N 291.351 0.356 0 40 CCAB CCOC(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100639126 LFQYNHSUJBRWJV-KOLCDFICSA-N 288.259 0.494 0 40 CCAB O=C(Cn1cccnc1=O)Nc1ccc(N2CCCC2)nc1 32934184 KOFQKQNPEKGVLT-UHFFFAOYSA-N 299.334 0.877 0 40 CCAB CC(C)NC(=O)CNC(=O)COc1ccccc1 2635224 BTVUKMUDGNMATR-UHFFFAOYSA-N 250.298 0.706 0 40 CCAB O=C(Cc1ccon1)N1CCN(c2ccccn2)CC1 82315795 JTYOHCVIMLYNIK-UHFFFAOYSA-N 272.308 0.961 0 40 CCAB CN1CCN(C(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1 100260292 ZKEJRROGUJNZQC-HUUCEWRRSA-N 280.368 0.882 0 40 CCAB CCn1ncc(CNC(=O)c2nc3ncccn3n2)c1C 2808741 RCLZRGZVWQTPDI-UHFFFAOYSA-N 285.311 0.579 0 40 CCAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncn[nH]1 26264288 DRHLULGQJBIVSI-UHFFFAOYSA-N 284.279 0.613 0 40 CCAB Cc1oc(C(=O)O)cc1S(=O)(=O)NCc1cnn(C)c1 55312286 OCYAGFDJFCDBLI-UHFFFAOYSA-N 299.308 0.498 0 40 CCAB COC(=O)[C@H](CN)Cc1ccc(OC)c(OC)c1 20579439 NJBRYMXBBIKKMO-JTQLQIEISA-N 253.298 0.994 0 40 CCAB COC[C@@H](C)C(=O)N1CCN(C[C@@H]2CCCCN2C)CC1 107281722 PBYVGFWACLTPJG-CABCVRRESA-N 297.443 0.897 0 40 CCAB Cc1cccc(Cn2cnc3c(cnn3CCN)c2=O)c1 26421689 OPPQXEHKFWXVQI-UHFFFAOYSA-N 283.335 0.908 0 40 CCAB CC[C@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC 10386184 UOUGKNAARCNCFR-ZETCQYMHSA-N 265.317 0.654 0 40 CCAB CNC(=O)c1ccc(CN(C)C(=O)[C@@H]2C[C@H]2C(=O)O)cc1 37830936 PBPIREDYNJXSLI-VXGBXAGGSA-N 290.319 0.725 0 40 CCAB O=C(Cc1ccc2c(c1)OCCO2)NCCCO 20447664 ADJYBUPKPOCYIX-UHFFFAOYSA-N 251.282 0.499 0 40 CCAB CC(C)Cn1c(N)c(Br)c(=O)[nH]c1=O 3316859 BLGXNRDFTXINIM-UHFFFAOYSA-N 262.107 0.537 0 40 CCAB CC(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 36416317 IJTYUACJGJVHLA-UHFFFAOYSA-N 275.352 0.467 0 40 CCAB Cn1c(=O)n(CC(=O)N2CCCC2)c2ccccc21 12868778 OLGPJAVUVWBPIR-UHFFFAOYSA-N 259.309 0.962 0 40 CCAB COc1ccc(-n2nnnc2S[C@@H](C)C(N)=O)cc1 3501692 ICPBTTJKZDVILL-ZETCQYMHSA-N 279.325 0.637 0 40 CCAB C[C@H](NS(C)(=O)=O)C(=O)NCCc1ccc(F)cc1 49036893 OMVHUORQIRJBQH-VIFPVBQESA-N 288.344 0.422 0 40 CCAB COc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O 22002162 LMXUPTBLYNTETM-UHFFFAOYSA-N 265.674 0.694 0 40 CCAB O=C(Cc1ccccc1)NCC(=O)NC1=NCCS1 5173978 RFVWKJWFOUSHOE-UHFFFAOYSA-N 277.349 0.564 0 40 CCAB CCCCN(C)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 5214030 ILYXSQOBYMHQKY-VIFPVBQESA-N 269.388 0.235 0 40 CCAB CCCn1nnnc1CN1CCn2c(nc(C)c2C)C1 65594096 UWPBPGXSNWKCMD-UHFFFAOYSA-N 275.360 0.912 0 40 CCAB Cn1ncc2c(N[C@@H]3CCCS(=O)(=O)C3)ncnc21 69145082 HFNTUXRJFRTQJT-MRVPVSSYSA-N 281.341 0.352 0 40 CCAB CNC(=O)[C@@H](C)Sc1nnnn1C[C@H]1CCCO1 8261509 YXCYXOLIFNMKHA-HTQZYQBOSA-N 271.346 0.079 0 40 CCAB C[C@@H](NCCCS(=O)(=O)N(C)C)[C@@H](C)n1cccn1 71882072 KPWMLSADVVEVNU-VXGBXAGGSA-N 288.417 0.704 0 40 CCAB CCc1nc([C@@H]2CCCN2CCCS(N)(=O)=O)no1 72273961 GHMXVVIHAYASCJ-VIFPVBQESA-N 288.373 0.448 0 40 CCAB CNC(=O)CN(C)C(=O)c1cnn(-c2ccccc2)c1 72778912 SGBYIZVEHUTULX-UHFFFAOYSA-N 272.308 0.690 0 40 CCAB CCCCN(CC(N)=O)c1cc(Cl)nc(N)n1 84744370 SNABULYMUNAHNX-UHFFFAOYSA-N 257.725 0.804 0 40 CCAB O=C(NCCn1ccnc1)Nc1nc2ccccn2n1 95468885 TVBVWNQJLKXWPN-UHFFFAOYSA-N 271.284 0.748 0 40 CCAB O=C1C[C@@H](C(=O)NC2(C(=O)O)CC2)c2ccc(F)cc2N1 95989648 LKOIBDPOANLRFA-SECBINFHSA-N 292.266 0.985 0 40 CCAB Cn1nnnc1SCCC(=O)NCc1ccc[nH]1 78966745 OSHQGYSGBDMARN-UHFFFAOYSA-N 266.330 0.337 0 40 CCAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCCC2(C)C)C1=O 75127209 ITSLSAFOBSEJLA-CQSZACIVSA-N 296.371 0.613 0 40 CCAB COc1cc(CNCCO)ccc1OCC(=O)O 62716889 VWBSLJIZHCBSRI-UHFFFAOYSA-N 255.270 0.241 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccc([N+](=O)[O-])o2)C1=O 35225775 MHBHISAHABKYGQ-QPJJXVBHSA-N 295.207 0.254 0 40 CCAB CNCc1nc(CN2C(=O)c3ccccc3C2=O)no1 218701223 ZQWXZASFINGWNP-UHFFFAOYSA-N 272.264 0.585 0 40 CCAB CCOC(=O)Cn1c2c(c(=O)n3ncnc13)CCCC2 72210114 OCCLOHSEMZPZSX-UHFFFAOYSA-N 276.296 0.333 0 40 CCAB CC(C)(C)OC(=O)N[C@@]1(CN)CC[C@H](S(C)(=O)=O)C1 217937706 YFYVKTYBJYNUHV-CABZTGNLSA-N 292.401 0.806 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(CN)CO 218476943 HWPMWHINFHJELO-YNEHKIRRSA-N 287.356 0.664 0 40 CCAB CN(C)C(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1 72237918 NATWDGSXKPZMBV-STQMWFEESA-N 262.309 0.673 0 40 CCAB COCCNC(=O)c1nc(Br)cnc1N 34125173 VFBZJAXMCZVHJH-UHFFFAOYSA-N 275.106 0.198 0 40 CCAB COC(=O)CCNC(=O)C(=O)Nc1ccc(O)cc1 40267657 OHYKUWGYKLHZEG-UHFFFAOYSA-N 266.253 0.010 0 40 CCAB Cc1noc(C)c1C(=O)N[C@H]1CCS(=O)(=O)C1 46551721 OWZXCKRGQRGZIO-QMMMGPOBSA-N 258.299 0.208 0 40 CCAB C[C@@H](C(=O)O)N(C)C(=O)Cc1ccc2c(c1)OCO2 82241823 XBVAZHQYTLTTDL-QMMMGPOBSA-N 265.265 0.889 0 40 CCAB Cc1cc(N2CCN(S(=O)(=O)C3CC3)CC2)nc(C)n1 608023889 LSNZNBCZTAFOOK-UHFFFAOYSA-N 296.396 0.708 0 40 CCAB O=C(O)C[C@@H]1NC(=S)N(Cc2ccco2)C1=O 225783832 XWYMKGKXCKMXNZ-ZETCQYMHSA-N 254.267 0.340 0 40 CCAB COCCNC(=O)Cn1ccc(=O)c2cc(F)ccc21 225748368 VSZKZLDCISWZBX-UHFFFAOYSA-N 278.283 0.903 0 40 CCAB CN(C)[C@@H]1CCCN(C(=O)CCn2ccnn2)CC1 331532759 SMYMNOSQEQUNFO-GFCCVEGCSA-N 265.361 0.611 0 40 CCAB COCC(=O)N1CC[C@H]2OCC[C@@]2(c2nc(C)no2)C1 97953341 KTCMEVOWMUGVDC-ZWNOBZJWSA-N 281.312 0.283 0 40 CCAB Cc1cnc(CNC(=O)[C@@H]2C[C@@H]3CCNC[C@H]3O2)cn1 96043042 XSJNVMQQVFYLLM-WCFLWFBJSA-N 276.340 0.168 0 40 CCAB CCCN(C)S(=O)(=O)NCc1cccc(N)c1 97094624 ANNWWSBBBVANLW-UHFFFAOYSA-N 257.359 0.945 0 40 CCAB CN1CC[C@]2(CCCN(C(=O)c3cnccn3)C2)C1=O 96223828 ITSIGBMHTIXHAE-AWEZNQCLSA-N 274.324 0.561 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)CO 252515285 IDXPQNKVDPHMQV-YNEHKIRRSA-N 299.348 0.006 0 40 CCAB Cc1n[nH]c(C)c1CCC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257202490 AMCQLIAHKMWPQH-ZFWWWQNUSA-N 293.367 0.711 0 40 CCAB CC(=O)N(C)CC(=O)Nc1cnc(-n2ccnc2)nc1 85555532 LAEWKVUQGFJESR-UHFFFAOYSA-N 274.284 0.079 0 40 CCAB CC(=O)N1CCN(CC2(O)CCCCCC2)C[C@H](CO)C1 585284689 VGVLCLAPEQWIBU-HNNXBMFYSA-N 298.427 0.844 0 40 CCAB COCCN1CCN(CC(=O)NCC(F)(F)F)C[C@H]1C 69840563 RADKVHKSLXZRMX-SNVBAGLBSA-N 297.321 0.317 0 40 CCAB CSCC[C@@H](NC(C)=O)C(=O)N1C[C@H]2C[C@H]1CO2 575606111 BSEBFIOQKIHWKM-HBNTYKKESA-N 272.370 0.244 0 40 CCAB CCCCN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O 14129490 QPXJAEDWCARJAS-UHFFFAOYSA-N 289.335 0.948 0 40 CCAB O=C(CSc1ncn[nH]1)Nc1nonc1-n1cccc1 6062827 CCUZRKCSAVCXOT-UHFFFAOYSA-N 291.296 0.709 0 40 CCAB Nc1nnc(Cn2nnc(-c3ccc(F)cc3)n2)s1 182763 OEKDGZAGDVIVHX-UHFFFAOYSA-N 277.288 0.961 0 40 CCAB CC(=O)CCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 40493483 OLOIXHFMIZLODJ-UHFFFAOYSA-N 298.730 0.456 0 40 CCAB Cc1ccnc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)c1 40489032 OJMMQUDNZAXOPK-JTQLQIEISA-N 283.353 0.753 0 40 CCAB Cc1csc(=O)n1CCC(=O)N1CCO[C@@H](C)C1 40477932 DLICXDSIRJHXKW-JTQLQIEISA-N 270.354 0.856 0 40 CCAB NC(=O)CC[C@H](NC(=O)CCCc1ccccc1)C(=O)O 20431034 XKQKXKRCMAJADR-LBPRGKRZSA-N 292.335 0.844 0 40 CCAB endogenous,in-man CC1CCN(C(=O)[C@H](C)Sc2nc(N)nc(N)n2)CC1 11233400 KZUXNQDNIDRBMO-QMMMGPOBSA-N 296.400 0.775 0 40 CCAB OCCN1CCN(Cc2cccc3c2OCCO3)CC1 59421060 VNLDZJKBZMWHHK-UHFFFAOYSA-N 278.352 0.568 0 40 CCAB CC1(C)Cc2nc(N3CCOCC3)c(C(N)=O)cc2CO1 20573348 GNCHWCRXAAHWIP-UHFFFAOYSA-N 291.351 0.868 0 40 CCAB CCNC(=O)N[C@@H](CSCSC)C(=O)OC 1659923 FQTGQTALIOVKSE-ZETCQYMHSA-N 266.388 0.901 0 40 CCAB COc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1 11613082 MLDJTIOKFJJKBN-UHFFFAOYSA-N 262.265 0.352 0 40 CCAB CCOCCNC(=O)NCC(=O)NCCc1ccccc1 69722875 FUSPGMGUDOIILW-UHFFFAOYSA-N 293.367 0.681 0 40 CCAB CC(C)c1noc(CCC(=O)N2CCC[C@H](C(N)=O)C2)n1 42379496 NOYFZDXOFXZAHD-JTQLQIEISA-N 294.355 0.850 0 40 CCAB CCc1cc(C)cc(OC[C@H](O)CN(CCO)CCO)c1 3151656 MGYMDJPUFOICDN-OAHLLOKOSA-N 297.395 0.584 0 40 CCAB COC[C@H](NC(C)=O)C(=O)NCc1ccccc1 29562604 VPPJLAIAVCUEMN-LBPRGKRZSA-N 250.298 0.454 0 40 CCAB in-vitro CC(=O)N1CCC(NC(=O)NCCc2cnn(C)c2)CC1 43880053 XXXNXGTUQPOLNF-UHFFFAOYSA-N 293.371 0.273 0 40 CCAB COC(=O)CNC(=O)[C@@H](C)NC(=O)OCc1ccccc1 1640093 SKLYMDPIMHAIOY-SNVBAGLBSA-N 294.307 0.591 0 40 CCAB Cc1cc(NC(=O)CN2CCOC[C@H]2C)n(C)n1 27230926 JLVYXRDCEUOWOO-SNVBAGLBSA-N 252.318 0.388 0 40 CCAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1ccoc1 44911353 REKIFYFXEVMITM-JSGCOSHPSA-N 294.351 0.747 0 40 CCAB CCN1C[C@@H](C(=O)Nc2cccnc2OC)CC1=O 44954543 KOMZIQUZPHYLEF-VIFPVBQESA-N 263.297 0.897 0 40 CCAB O=C([C@H]1C[C@@H](O)CN1)N1CCN(Cc2cccs2)CC1 37800867 HBWPNZVPYXZKCH-DGCLKSJQSA-N 295.408 0.115 0 40 CCAB COCC(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1 37991500 MOWINHXMAHTGAO-UHFFFAOYSA-N 297.742 0.666 0 40 CCAB Cc1cc(NCC(C)(C)N2CCOCC2)n2ncnc2n1 69573082 FIAOOVPRJCRIJP-UHFFFAOYSA-N 290.371 0.955 0 40 CCAB COc1cccc(CNC(=O)C(=O)NCCCCCO)c1 408706618 ARSCCAUKQJNOBI-UHFFFAOYSA-N 294.351 0.590 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)N2CCNC(=O)CC2)c1 14163637 DNGRHXVQBALDLQ-UHFFFAOYSA-N 282.365 0.814 0 40 CCAB Cn1ccc(NC(=O)c2cnc3ccccn3c2=O)n1 14899736 YKUYKLAIADCZRY-UHFFFAOYSA-N 269.264 0.680 0 40 CCAB Cn1c(SCC(N)=O)nc2ccsc2c1=O 8937327 MCVAZBSGELRSRP-UHFFFAOYSA-N 255.324 0.572 0 40 CCAB COC(=O)c1cccc(NC(=O)CN2CSCC2=O)c1 9747073 ONWVUUBHHMGZGH-UHFFFAOYSA-N 294.332 0.945 0 40 CCAB CCN1CCC[C@H]1CNS(=O)(=O)CC[C@@H]1CCCO1 97165424 GQAWOHNOYCVNMA-STQMWFEESA-N 290.429 0.959 0 40 CCAB NC(=O)c1ccc2c(c1)nc1n2CCN(CCCO)C1 20729161 GSOOAQCCHCBJMF-UHFFFAOYSA-N 274.324 0.333 0 40 CCAB CC(C)n1cnnc1Cn1c(=O)[nH]c2ccccc2c1=O 89894138 OWUXWMFXTYGHCM-UHFFFAOYSA-N 285.307 0.911 0 40 CCAB NC(=O)CC1(NS(=O)(=O)c2ccccc2F)CCC1 95409740 VHKNTYUZSXQYBM-UHFFFAOYSA-N 286.328 0.902 0 40 CCAB O=C(O)[C@@H](O)CNS(=O)(=O)c1cc(F)ccc1Cl 97895600 ZNLWBOJNCRBAFO-ZETCQYMHSA-N 297.691 0.203 0 40 CCAB O=C1N2CCCN1CCN1CCCN(CC2)C1=O 39171709 UEUJEMQREZTGIT-UHFFFAOYSA-N 252.318 0.255 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccco1 32648515 GWOHVKMRDUUIFI-JTQLQIEISA-N 272.326 0.320 0 40 CCAB CNc1ncc(CNC(C)(C)P(=O)(O)O)cn1 218773029 PLGINVYVELKQHU-UHFFFAOYSA-N 260.234 0.522 0 40 CCAB O=C(O)c1cc(CP(=O)(O)O)cc(C(=O)O)c1 34002992 ATEDZEYFTCGZFE-UHFFFAOYSA-N 260.138 0.761 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C[C@H]1N(C)C 78894769 ODURCHBCXMOCMI-FMKGYKFTSA-N 276.384 0.932 0 40 CCAB COc1ccc(S(=O)(=O)NN)cc1Br 35431075 XUQBBBAEGLOSHO-UHFFFAOYSA-N 281.131 0.610 0 40 CCAB CN(C)c1cccc(C[C@@H]2COCCN(CC(=O)O)C2)n1 72388158 YJLMDWGUWFEWML-LBPRGKRZSA-N 293.367 0.723 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 218249232 KHRKXHRBEPVVQH-IJLUTSLNSA-N 254.355 0.162 0 40 CCAB Nc1ncc2c(n1)CN(Cc1ccc3c(c1)OCO3)C2=O 40714357 GHQWLZSDLSGSSC-UHFFFAOYSA-N 284.275 0.944 0 40 CCAB Cc1nn(C)c(C)c1NC(=O)C(=O)NCc1ccccn1 40266678 FFUFNTLYSKJMKK-UHFFFAOYSA-N 287.323 0.687 0 40 CCAB O=C(NCC[C@H](O)C1CC1)C(=O)Nc1cccnc1 77108195 WUACPUUMWNEEHE-NSHDSACASA-N 263.297 0.297 0 40 CCAB Cn1cc(N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2=O)cn1 96245231 BFMPYCRGPGIMKD-AAEUAGOBSA-N 260.341 0.725 0 40 CCAB COC(=O)C(C(=O)OC)c1ccc(OC)cc1C(=O)O 96298543 LHNXDXKWKKEONS-UHFFFAOYSA-N 282.248 0.823 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@]2(CCCN(c3ncccn3)C2)CO1 96224835 GDSCWOCXRYVQCD-IUODEOHRSA-N 290.367 0.940 0 40 CCAB COC(=O)c1nnc2n1CCN(C(=O)OC(C)(C)C)C2 91368617 OFRZFECYZQXFKK-UHFFFAOYSA-N 282.300 0.815 0 40 CCAB CN(C)C(=O)CN1CCc2ncnc(N(C)C)c2CC1 96187688 IFQPTZIQIWJQTD-UHFFFAOYSA-N 277.372 0.031 0 40 CCAB CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2cccnc2)C1 96057650 XOLQHRBTSDODIN-BFHYXJOUSA-N 275.352 0.807 0 40 CCAB CC(=O)N[C@H]1CCCN(c2ncnc3c2CN(C)CC3)C1 97212226 VQYZXZZNGNVORV-LBPRGKRZSA-N 289.383 0.569 0 40 CCAB CC(=O)Oc1ccccc1C(=O)OCC(=O)OCC(=O)O 253491040 KZBSTVNRDOIUSQ-UHFFFAOYSA-N 296.231 0.397 0 40 CCAB COCCC(=O)N[C@@H]1CCC[C@@H](n2ccnc2C)[C@@H]1O 257244710 IMLQBLAPGPMELJ-YRGRVCCFSA-N 281.356 0.799 0 40 CCAB O=C(NC[C@@H]1CCOC1)c1cnc2ccccn2c1=O 41369277 SISLBJGCEUTMRM-JTQLQIEISA-N 273.292 0.461 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@H](Cc2nccnc2N)C1 257317445 VJTWROZNAGNYGH-SNVBAGLBSA-N 299.400 0.120 0 40 CCAB Cc1ccnc(N2CCN(S(=O)(=O)C(C)C)CC2)n1 1252501391 VQXPIIQIUYBWFN-UHFFFAOYSA-N 284.385 0.645 0 40 CCAB O=C(NCC[C@@H](O)c1ccoc1)C(=O)NC[C@H]1CCCO1 90613284 XSESMMLFFSXBMN-VXGBXAGGSA-N 296.323 0.115 0 40 CCAB CS(=O)(=O)NC[C@H]1CCn2nccc2CN1CC1CC1 585098570 ZJNDGPIKAJUBDO-GFCCVEGCSA-N 298.412 0.417 0 40 CCAB COCCn1nc([C@H]2CCCNC2)n(C2CC2)c1=O 824463884 HZRAWUZABWOFOX-JTQLQIEISA-N 266.345 0.493 0 40 CCAB CCCCNC(=O)[C@H](C)N1CCN(Cc2nc[nH]n2)CC1 585140926 LLMRXGGOLSLVFT-LBPRGKRZSA-N 294.403 0.227 0 40 CCAB Cn1cnc(C(=O)N2CCC3(CC2)COC(=O)C3)c1 585294038 IOVKYLPEQITLQK-UHFFFAOYSA-N 263.297 0.589 0 40 CCAB COc1ccccc1CCC(=O)N1CCOC[C@@H]1C(=O)O 88375524 HVKAFWVJCVJLRM-GFCCVEGCSA-N 293.319 0.940 0 40 CCAB CS(=O)(=O)C1CCN(C(=O)c2cnccn2)CC1 96098154 WLBJXBNDSKMNSV-UHFFFAOYSA-N 269.326 0.126 0 40 CCAB CC1(C)CN(C(=O)[C@H](N)c2ccccc2)CCS1(=O)=O 195542465 UBJLIPBVYFTKRL-GFCCVEGCSA-N 296.392 0.722 0 40 CCAB NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1 113065583 HZALKCNAYMXWQM-ZDUSSCGKSA-N 277.324 0.807 0 40 CCAB in-vitro CSc1nnc(S[C@H](C)C(=O)NC(N)=O)s1 5872293 XDIKRWZGLHGDKT-GSVOUGTGSA-N 278.384 0.936 0 40 CCAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cnn(C)c1 11211240 DOLBOLLCWNGJFA-JTQLQIEISA-N 280.353 0.776 0 40 CCAB Cc1cc(O)nc([C@@]2(C)CCCN2S(C)(=O)=O)n1 607855273 DWQKNKUNVSBHKZ-LLVKDONJSA-N 271.342 0.761 0 40 CCAB O=C(O)[C@@H]1CCN(c2ccc3c(c2)OCCO3)C1=O 11891091 DZCRGLTUNQXRMA-SECBINFHSA-N 263.249 0.895 0 40 CCAB in-vitro Cc1nc(S(=O)(=O)N2CC[C@@H](c3ncon3)C2)cn1C 238877395 OKBLUTGFNGLFCA-SECBINFHSA-N 297.340 0.290 0 40 CCAB CS(=O)(=O)NC[C@](O)(c1ccccc1)C1CCOCC1 575612396 MEXHROXLOFRDGF-AWEZNQCLSA-N 299.392 0.850 0 40 CCAB CC[C@@H](C)NC(=O)COC(=O)CNC(=O)c1ccccc1 5715775 CMFHIUZOIHKKAI-LLVKDONJSA-N 292.335 0.874 0 40 CCAB CCC[C@H](NCC(=O)N1C[C@H](C)O[C@H](C)C1)C(=O)O 36839498 DUISVLDVEQMUAS-AXFHLTTASA-N 272.345 0.465 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)Cc3ccccn3)C[C@@H]21 1565545024 WWKZYNOCQOCVQF-GJZGRUSLSA-N 289.379 0.946 0 40 CCAB CCn1c(S)nnc1-c1nonc1NC(C)=O 4753764 AHVWOBJFHRVDNV-UHFFFAOYSA-N 254.275 0.595 0 40 CCAB COCCNC(=O)N1[C@H]2CC[C@H]1CC(n1ccnn1)C2 1775968048 LIJKZRJIAXQUKL-QWRGUYRKSA-N 279.344 0.802 0 40 CCAB O=C(N[C@@H]1CS[C@H](CO)[C@@H]1O)c1ccccc1 36556796 WLVGJQLOEBBSPN-GMTAPVOTSA-N 253.323 0.254 0 40 CCAB O=C(CCn1cccn1)N1CCN(c2ncccn2)CC1 40480696 GSUBKDAVUMWUFT-UHFFFAOYSA-N 286.339 0.412 0 40 CCAB Cc1ccc(-c2nnn(CC(=O)NC3CC3)n2)cc1 378644 GBKJJYVFUFOMRK-UHFFFAOYSA-N 257.297 0.927 0 40 CCAB Cc1cnc(NC(=O)CN2C(=O)NC(C)(C)C2=O)s1 8038890 XQQGHHJKNOMHEM-UHFFFAOYSA-N 282.325 0.720 0 40 CCAB CCC(=O)O[C@H](C)CNC(=O)[C@@H](C)OC(=O)CC 1871164 IEWDYQYUJMJRIA-RKDXNWHRSA-N 259.302 0.786 0 40 CCAB COCCCNC(=O)CN(C)c1nc(C)nc2[nH]ccc12 89721525 JTQNDGDALPMWCK-UHFFFAOYSA-N 291.355 0.855 0 40 CCAB COc1ccc(N[C@H](C)C(=O)NC(=O)NC2CC2)cn1 29456684 GRGZWKMEBOBUNY-MRVPVSSYSA-N 278.312 0.879 0 40 CCAB O=C1OCCN1CCN1CCC(CN2CCOCC2)CC1 69028777 LJZBBNHRDLOFHD-UHFFFAOYSA-N 297.399 0.483 0 40 CCAB CN(CCCNC(=O)CCc1ccco1)S(C)(=O)=O 32915115 UWTMORZKHHZUPH-UHFFFAOYSA-N 288.369 0.610 0 40 CCAB CC(C)[C@H](Nc1c(N2CCCC2)c(=O)c1=O)C(=O)O 32917556 WAHOEQQPPYZXCU-QMMMGPOBSA-N 266.297 0.404 0 40 CCAB Cn1cc(CCNC(=O)N[C@H]2CCN3CCCC[C@H]23)cn1 46993502 FUKIVJOHMLMBHJ-UONOGXRCSA-N 291.399 0.889 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2occc2C)[C@@H]2CCO[C@H]12 108525696 RJODVCCMCXJHEF-HOSYDEDBSA-N 278.308 0.564 0 40 CCAB COCC(=O)NC[C@@H](CC(C)C)N1CCOCC1 42700373 MDWSZOTUCGGAQK-GFCCVEGCSA-N 258.362 0.496 0 40 CCAB CCCCC[C@H](C)NC(=O)C[C@H]1NC(=O)NC1=O 42852467 SGTKEHRGOILAOC-DTWKUNHWSA-N 255.318 0.670 0 40 CCAB CC(C)(C)OC(=O)N1CC(NCCN2CCOCC2)C1 71335252 QQXYWYPHOIXTJB-UHFFFAOYSA-N 285.388 0.528 0 40 CCAB O=c1/c(=C\c2ccc(F)cc2)sc2n1CCCN=2 3206864 UQWMVPXYNNAGAD-DHZHZOJOSA-N 262.309 0.901 0 40 CCAB Cc1nnc2ccc(NC[C@H](O)CN3CCCCC3)nn12 44978757 RERYKPLHMKUNLP-LBPRGKRZSA-N 290.371 0.691 0 40 CCAB O=C(O)CCNS(=O)(=O)c1cccc(C(=O)O)c1 3306723 PNBHHXVOVZWGAA-UHFFFAOYSA-N 273.266 0.138 0 40 CCAB CCNC(=O)CNC(=O)CCc1nc(C(C)(C)C)no1 36393606 RNKRAGCPXCACDX-UHFFFAOYSA-N 282.344 0.552 0 40 CCAB C[C@@H]1CCCCN1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 12920173 NIXDNGIPPZSJIG-YPMHNXCESA-N 288.413 0.554 0 40 CCAB CC[C@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 3882391 XTVCCEKQOMHQJX-TURJHENQSA-N 251.282 0.652 0 40 CCAB CCCCN(C)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 5214029 ILYXSQOBYMHQKY-SECBINFHSA-N 269.388 0.235 0 40 CCAB Cc1ccc(C(=O)O[C@H](C)C(=O)NC(N)=O)c(O)c1 5226258 UDBFVWWAOIYRGX-SSDOTTSWSA-N 266.253 0.441 0 40 CCAB O=C(O)[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1 70275953 OVYIPGYKJQSLEN-NEPJUHHUSA-N 262.265 0.597 0 40 CCAB CN1CCN(C(=O)COC(=O)c2ccc(F)cc2)CC1 32124900 VAGUJTUSQSUVRQ-UHFFFAOYSA-N 280.299 0.757 0 40 CCAB N[C@H]1CCCN(C(=O)c2ccc3[nH]nnc3c2)CC1 72166402 GEMCTGCBXPSAKH-JTQLQIEISA-N 259.313 0.911 0 40 CCAB CS(=O)(=O)CCCN1CCCC[C@@H]1Cn1cncn1 71876462 ZACNGUYGGUCLHV-GFCCVEGCSA-N 286.401 0.567 0 40 CCAB Cc1nnc(SCn2nnc3ccccc32)[nH]c1=O 9667813 SWVPXHWFYHKGDZ-UHFFFAOYSA-N 274.309 0.968 0 40 CCAB Cc1nnc2n1CCN(CCC(=O)N1CCCCC1)C2 72253002 ODLVNKFJCXEFQS-UHFFFAOYSA-N 277.372 0.805 0 40 CCAB CN1C(=O)C[C@H](C(=O)NCCO)[C@H]1c1ccc(F)cc1 72242164 SSQVVNIAGCQLPX-WCQYABFASA-N 280.299 0.454 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)N[C@H]1CCCc2occc21 97636943 DGFPGPQTNHCRBD-VHSXEESVSA-N 291.307 0.761 0 40 CCAB CCS(=O)(=O)C[C@@H](C)N(C)C(=O)[C@H]1CCCO1 78677085 CBKQRFKHACJLOE-NXEZZACHSA-N 263.359 0.447 0 40 CCAB Nn1c(O)nc2c([nH]c3cccc(Cl)c32)c1=O 408712482 QSLRRSFXMHJBAW-UHFFFAOYSA-N 250.645 0.951 0 40 CCAB O=S(=O)(c1cccc2ccccc12)N(CCO)CCO 35685941 UQSJEBUQCNQZIT-UHFFFAOYSA-N 295.360 0.815 0 40 CCAB O=C1[C@H](N2CCNCC2)CCN1Cc1ccccc1 72210121 RJJAIQLWARJBJM-CQSZACIVSA-N 259.353 0.693 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(CN)CN 218394493 FRVLABVWSMUEOP-GHMZBOCLSA-N 272.345 0.240 0 40 CCAB O=C(O)[C@H](CO)NCc1cnc(-c2ccccc2)nc1 218766139 HCIITKQYEFOYSA-LBPRGKRZSA-N 273.292 0.679 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(CO)C(=O)O 218440518 FTMADECGCVDSAP-HOSYDEDBSA-N 288.296 0.399 0 40 CCAB O=C1O[C@@H]2C[C@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2 75162516 YZBXTGHNJZXFMK-RKDXNWHRSA-N 276.248 0.947 0 40 CCAB Cc1cc(NC(=O)Cn2cnc(C)c(C)c2=O)n(C)n1 188218994 RBPGQWRSFMGTDF-UHFFFAOYSA-N 275.312 0.541 0 40 CCAB CNc1cc(C2CCN(CCO)CC2)nc(C)n1 72359938 DLXVEBXPDOBFNV-UHFFFAOYSA-N 250.346 0.998 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C(C)[C@H]1[C@H](C)C(=O)N2 45027612 SGHYDAIDDABXKS-UTEYVOQOSA-N 293.319 0.730 0 40 CCAB C[C@H]1NC(=S)N(CCc2cn3ccccc3n2)C1=O 44988383 FKHDTWDQDUYMDY-SECBINFHSA-N 274.349 0.982 0 40 CCAB CCN(CC(N)=O)C(=O)C[C@@](C)(O)c1ccccc1 191815886 NYKBFKXORZWEEG-CQSZACIVSA-N 264.325 0.618 0 40 CCAB O=C(CO)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1 96245387 VYOYJNHOCZDQIH-AAEUAGOBSA-N 292.310 0.235 0 40 CCAB Cc1nc(N(C)C)nc2c1COC[C@@]21CCN(C)C1 96244445 UZLUMURVRMXMEQ-AWEZNQCLSA-N 262.357 0.955 0 40 CCAB COCC(=O)N1CCn2c(COC)cnc2[C@@H]1C 96109585 WPPATGVKHNLMRW-VIFPVBQESA-N 253.302 0.579 0 40 CCAB C[C@H](Nc1ncnc2c1cnn2CCO)[C@H]1CCCO1 97199919 XNVQEQOFDZYHSO-GXSJLCMTSA-N 277.328 0.798 0 40 CCAB O=C1N(Cc2ccncc2)CC[C@@]12CCCN(CCO)C2 96224739 BMPBYBCVNRYQMO-MRXNPFEDSA-N 289.379 0.888 0 40 CCAB O=C1COC2(CCNCC2)CN1Cc1cccnc1 96049203 IHBMUJBTNHTKGB-UHFFFAOYSA-N 261.325 0.563 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(CN)CO 242592198 OMANGMOCHFDKMK-MCIONIFRSA-N 299.392 0.533 0 40 CCAB CCCS(=O)(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257214152 CKVCSPKMLSGFNF-CHWSQXEVSA-N 285.365 0.850 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2cc3ccccc3[nH]2)CCO1 257228773 FVDVXXNQNRHQGX-HNNXBMFYSA-N 287.319 0.884 0 40 CCAB COCC(=O)N[C@@H]1CN(Cc2ccc(C)s2)C[C@H]1O 257343812 ZUNCJMWYOBADQZ-VXGBXAGGSA-N 284.381 0.364 0 40 CCAB Cc1cc(N)cc([C@@H]2CN(C(=O)c3ncccn3)CCO2)n1 257214741 CNFQBDLPUWRNGS-ZDUSSCGKSA-N 299.334 0.976 0 40 CCAB O=C(NCCn1ccc2ccoc2c1=O)[C@H]1CCOC1 253470937 AGHUYTGQKRBBFT-NSHDSACASA-N 276.292 0.747 0 40 CCAB CCc1noc(C)c1C(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 257268123 MKIHLSGVNSRLSY-CHWSQXEVSA-N 293.367 0.827 0 40 CCAB NS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1 36720481 RXEXKVGUKNKGAJ-UHFFFAOYSA-N 265.674 0.451 0 40 CCAB O=C(Cn1nc(-c2ccncc2)oc1=O)N1CCCCC1 12115879 ORSOVMHXHYOLBO-UHFFFAOYSA-N 288.307 0.911 0 40 CCAB COC(=O)[C@@]12C=CC(=O)O[C@@H]1CC1(CC2)OCCO1 5496529 GDLANPQWVNCJED-BXKDBHETSA-N 268.265 0.554 0 40 CCAB Nc1nc(N2CCCCC2)nc2c1[C@H](C(=O)O)CC(=O)N2 13637551 KBKIJKDAUBVDNZ-SSDOTTSWSA-N 291.311 0.560 0 40 CCAB COc1cc2oc(=O)ccc2cc1[C@@H](O)[C@@H](O)C(C)(C)O 14589859 PCSZTTAMZGNQNB-ZIAGYGMSSA-N 294.303 0.967 0 40 CCAB biogenic,in-vitro CCN(CC)C(=S)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 17021564 LQCZYEOAWBXANS-JXUBOQSCSA-N 282.365 0.776 0 40 CCAB CCN(CC)C(=O)C1CCN(S(C)(=O)=O)CC1 796203 DAVWOCYHAYDEBI-UHFFFAOYSA-N 262.375 0.526 0 40 CCAB Cc1cncc(N2CCN(c3ccc(N(C)C)nn3)CC2)n1 1889078499 DITFAPGZSWBXCR-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB COc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1C 30319626 KNINNUWLFRGECA-UHFFFAOYSA-N 284.337 0.124 0 40 CCAB NC(=O)Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1 12880653 MULRBXLATKYRQE-UHFFFAOYSA-N 278.293 0.112 0 40 CCAB COC(=O)c1ccc(C(=O)NC[C@]2(O)CCOC2)cc1 270039330 CRCBGIJTVIFQCV-CQSZACIVSA-N 279.292 0.354 0 40 CCAB C[C@@H](NC(=S)N1CCO[C@@H](C(N)=O)C1)c1ccccc1 50255296 LDFUKCOFNPEUKP-ZYHUDNBSSA-N 293.392 0.808 0 40 CCAB CC(=O)N1CCN(C(=O)C(=O)c2ccc(C)cc2)CC1 40488809 FBRPVAJSQSKUFM-UHFFFAOYSA-N 274.320 0.868 0 40 CCAB COc1ccc(C(C)=O)cc1CS(=O)(=O)[C@H](C)C(N)=O 40528632 ASXWQGUSWXRQRG-SECBINFHSA-N 299.348 0.686 0 40 CCAB O=C(N[C@H]1CCCN(c2ncccn2)C1)c1cnccn1 40553685 VUWOCYNQDFOKSW-NSHDSACASA-N 284.323 0.665 0 40 CCAB NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1 3359927 FONIFVTXMMUWSS-UHFFFAOYSA-N 288.206 0.640 0 40 CCAB NC(=O)COC(=O)CCc1nc(-c2ccsc2)no1 7047084 UTSYGCYGUWKOSM-UHFFFAOYSA-N 281.293 0.759 0 40 CCAB COC[C@@H](C)NC(=O)[C@H]1CCCN(c2cnccn2)C1 32778284 QXPGKBJDRWAXFW-NEPJUHHUSA-N 278.356 0.844 0 40 CCAB O=C1c2ccccc2C(=O)N1CC1=CCS(=O)(=O)C1 495609 SKVXXLKCNIDAQW-UHFFFAOYSA-N 277.301 0.637 0 40 CCAB CSCC(=O)N1CCC2(CCC(=O)NC2)CC1 108532512 GIAQFPCMGSAMOW-UHFFFAOYSA-N 256.371 0.868 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@@H]1[C@H]1CCCN1C 69487779 DTWRJANMRHNEPF-VXGBXAGGSA-N 288.413 0.506 0 40 CCAB CC(C)SCC(=O)N[C@H]1CCS(=O)(=O)C1 23130709 HESODUJBIYZVSL-QMMMGPOBSA-N 251.373 0.431 0 40 CCAB Cn1ccc(NC(=O)c2ccc(CNC(N)=O)cc2)n1 24473387 LZMAVFMNQDKVOR-UHFFFAOYSA-N 273.296 0.841 0 40 CCAB O=C(NCC1CC1)[C@@H]1COCC(=O)N1Cc1ccccc1 89834800 IAIHQULBHSDVLC-AWEZNQCLSA-N 288.347 0.940 0 40 CCAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CCC(N)=O)C1=O 10213025 APWRZFSCGQKFLD-ZDUSSCGKSA-N 295.726 0.982 0 40 CCAB O=C(CS(=O)(=O)c1ccccn1)NCc1ccco1 44946830 YUONPXHGOBWCIS-UHFFFAOYSA-N 280.305 0.765 0 40 CCAB COC(=O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1 3249369 NOOUEILBTSNKEZ-UHFFFAOYSA-N 293.304 0.537 0 40 CCAB Cn1ccc(NC(=O)Cn2c(=O)n(C)c3ccccc32)n1 12935319 GMCSYUIVGDFYPA-UHFFFAOYSA-N 285.307 0.712 0 40 CCAB CC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccccc1 4158906 DFVIWFVPNVODFO-VXGBXAGGSA-N 269.322 0.827 0 40 CCAB Cc1nnsc1C(=O)NC(C)(C)CN1CCOCC1 19563556 GFPHTGLVSCOSPA-UHFFFAOYSA-N 284.385 0.687 0 40 CCAB COCC(=O)N1CCCN(Cc2ncc[nH]2)CC1 65376041 VJEPWZMUFQGWDV-UHFFFAOYSA-N 252.318 0.090 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)NCc1ncn(C)n1 92284406 HKSVOCDYKDTSHG-SNVBAGLBSA-N 266.349 0.099 0 40 CCAB COC(CNC(=O)c1cc(-c2ccccn2)n[nH]1)OC 71328511 PFDSTFXGNYIDFJ-UHFFFAOYSA-N 276.296 0.820 0 40 CCAB Cc1cnn(C[C@@H]2CN([C@@H]3C[C@H](C)OC3=O)CCO2)c1 71186395 KOZYGQUQQISDKH-RWMBFGLXSA-N 279.340 0.596 0 40 CCAB CCOC(=O)c1cnn(CCN2CCOCC2)c1 71921378 GQLRHCUGMOZGHG-UHFFFAOYSA-N 253.302 0.392 0 40 CCAB CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)cn1 72300173 FPWBCXRTGQPYRU-VXGBXAGGSA-N 298.412 0.667 0 40 CCAB COC(=O)CN1C(=O)N[C@@](C)(c2ccsc2)C1=O 78404242 AWTMIYMJFXVCSN-NSHDSACASA-N 268.294 0.688 0 40 CCAB COc1cccc(CNCCO)c1OCC(=O)O 62716927 YCDHKHMHTIGTLI-UHFFFAOYSA-N 255.270 0.241 0 40 CCAB CN(C[C@@H]1CCC[C@H]1O)C(=O)NCc1ccon1 95974506 QXDBMAQVFDSDSP-GXSJLCMTSA-N 253.302 0.977 0 40 CCAB Cc1c([C@H](C)NC(=O)c2ccc(=O)n(C)n2)cnn1C 24998535 ZOFCLYNTAVIITB-QMMMGPOBSA-N 275.312 0.313 0 40 CCAB CO[C@H](C)c1nsc(N[C@@H]2CC(=O)N(C)C2=O)n1 252481854 CTYHESYLMMTDHO-PHDIDXHHSA-N 270.314 0.415 0 40 CCAB O=C([C@H]1COc2ccccc2O1)N1CCC(O)CC1 35110788 DBVPLCDMCFMLNT-CYBMUJFWSA-N 263.293 0.810 0 40 CCAB CN(C)CC(=O)NC1CCC(Oc2cnccn2)CC1 189897937 KHAZDDHKUQORPV-UHFFFAOYSA-N 278.356 0.844 0 40 CCAB CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCSC)C(=O)O 32026474 OGGRSJFVXREKOR-HRDYMLBCSA-N 262.375 0.682 0 40 CCAB endogenous,in-vitro O=C(O)c1ccc2c(c1)nc1n2CC[S@@](=O)C1 217722537 JIRZGLGYGDSQAK-QGZVFWFLSA-N 250.279 0.997 0 40 CCAB CS(=O)(=O)c1ncc2c(n1)CC[C@H](C(=O)O)C2 217774019 IZBPWSGHNSWRJI-LURJTMIESA-N 256.283 0.070 0 40 CCAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1CC1(CO)CO 218002235 HWMWDQLWWWHVJG-JTQLQIEISA-N 276.741 0.857 0 40 CCAB O=C(Nc1cccnc1)C1CN(C(=O)c2cnccn2)C1 70808836 DZAWXXRWZDPJBN-UHFFFAOYSA-N 283.291 0.582 0 40 CCAB Nc1cnn(Cc2cc(C(=O)NCc3cccnc3)no2)c1 66088363 WUWBIAIABITAMT-UHFFFAOYSA-N 298.306 0.827 0 40 CCAB Cn1cc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)nn1 211130177 YSULQLGQYRUFDM-UHFFFAOYSA-N 292.324 0.200 0 40 CCAB CCCCNC(=S)NC[C@@H]1CCS(=O)(=O)C1 40167516 OYHFEDLWEDNEBB-VIFPVBQESA-N 264.416 0.685 0 40 CCAB Cc1ccc(O[C@@H]2CCN(C(=O)Cn3cccn3)C2)nn1 225426067 SGCMCKHPSWQJQA-GFCCVEGCSA-N 287.323 0.661 0 40 CCAB O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1cc(C2CC2)on1 85469394 XPYBWRFAKBMCBI-FXPVBKGRSA-N 266.297 0.414 0 40 CCAB CNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 223084183 VFCTYCKXCSCOSS-UHFFFAOYSA-N 274.317 0.333 0 40 CCAB CCCn1c(=O)[nH]c(C(=O)O)c(CN(CC)CC)c1=O 222652173 ARKVNRQZIVOTJY-UHFFFAOYSA-N 283.328 0.487 0 40 CCAB O=c1[nH]cccc1S(=O)(=O)NCc1ccco1 96511714 SBPGPNRRMDXTIL-UHFFFAOYSA-N 254.267 0.446 0 40 CCAB CN1CCNC(=O)C12CCN(C(=O)OC(C)(C)C)CC2 91303403 HMWQYKNVHLSCQK-UHFFFAOYSA-N 283.372 0.818 0 40 CCAB CN(C)Cc1nn(C)c2c1CCN(C(=O)c1ccno1)C2 96084161 WXZVGOGZIFOVND-UHFFFAOYSA-N 289.339 0.668 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccccc1C 96525253 GIVJOZGVHNWQCA-NWDGAFQWSA-N 257.355 0.790 0 40 CCAB O=C(O)CCNC(=O)COc1ccc2c(c1)C(=O)CC2 256028123 UXZPOZCOILJMRV-UHFFFAOYSA-N 277.276 0.785 0 40 CCAB CCCc1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)no1 257296885 REUXGDUKWZBBRR-CYBMUJFWSA-N 281.312 0.344 0 40 CCAB Cc1ccnc([C@@H]2COCCN2S(C)(=O)=O)n1 257200562 ADUIDNQYHXDPMR-VIFPVBQESA-N 257.315 0.118 0 40 CCAB CO[C@H]1CC[C@@H](N(C)C(=O)OC(C)(C)C)[C@H](O)[C@@H]1O 257205939 BBDOSUOUHDACBG-VPOLOUISSA-N 275.345 0.753 0 40 CCAB O[C@H]1CCCOC12CCN(Cc1cnccn1)CC2 257206081 BBTCJOVEQYAFCQ-ZDUSSCGKSA-N 263.341 0.983 0 40 CCAB COC(=O)C(=O)CC(=O)c1cccc(OCCO)c1 255189681 RKQLGLJLPQFHEY-UHFFFAOYSA-N 266.249 0.373 0 40 CCAB Cc1c[nH]c([C@H]2CN(S(=O)(=O)C(C)C)CCO2)n1 257206441 BDKWRCRPVDZMTN-SNVBAGLBSA-N 273.358 0.830 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)c1cnn2c1OCCC2 90627146 MWJBETSXTDSQGQ-SNVBAGLBSA-N 279.296 0.443 0 40 CCAB Cc1cc(NC(=O)c2ccc(-n3cncn3)nn2)no1 96097828 KBIWVQDTSIPAFN-UHFFFAOYSA-N 271.240 0.606 0 40 CCAB O=C(O)C[C@H]1CCCCN1S(=O)(=O)Cc1ccon1 646035215 BZPZHYJNHMIVEZ-SNVBAGLBSA-N 288.325 0.834 0 40 CCAB NC(=O)[C@@H](c1ccccc1)N1CCN(c2ncccn2)CC1 44893101 PXXQWUKXJDCTQE-CQSZACIVSA-N 297.362 0.825 0 40 CCAB Cc1cccc(S(=O)(=O)N[C@H](C)Cn2cncn2)c1 69704247 JZSNKBCZUNGKQU-LLVKDONJSA-N 280.353 0.954 0 40 CCAB COCCN1CCC[C@@H]1CNC(=O)c1cc(C)no1 69516018 CELKASGCWHZQEC-LLVKDONJSA-N 267.329 0.824 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)N1CCOC[C@H]1C(=O)O 88375183 AGHDOTBMBHPDGE-PWSUYJOCSA-N 279.292 0.766 0 40 CCAB O=C1C[C@H](C(=O)NCCc2ccccc2)n2ncnc2N1 17009469 YHXJUEFHZVNJBL-LLVKDONJSA-N 285.307 0.520 0 40 CCAB CCc1noc(C)c1C(=O)N1CCS(=O)(=O)CC1 19521251 WZRYWTPCVIGHMJ-UHFFFAOYSA-N 272.326 0.416 0 40 CCAB COc1cccc(F)c1CNC[C@@H]1COC[C@@H](OC)[C@H]1O 643585412 IDGWEXFXMQUWAM-KMUNFCNLSA-N 299.342 0.946 0 40 CCAB CO[C@H]1[C@H](CNC(=O)C(C)(C)OC)COC[C@H]1OC 643585670 XMAJCGZJOPNGFW-MXWKQRLJSA-N 275.345 0.204 0 40 CCAB Cc1noc(C)c1CC(=O)Nc1nn2cnnc2s1 9449195 RHJUOOOZFKUAMO-UHFFFAOYSA-N 278.297 0.972 0 40 CCAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCn1cccn1 32610932 BLOYWACNZRLCFN-QWRGUYRKSA-N 265.313 0.890 0 40 CCAB O=S(=O)(c1cccnc1)N1CCC(n2nccn2)CC1 240122505 WAOLKMVEVFGDGI-UHFFFAOYSA-N 293.352 0.699 0 40 CCAB CCOC(=O)C(=O)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1 5220956 DHKKSNLXCLPKTA-JTQLQIEISA-N 294.282 0.610 0 40 CCAB COCCNC(=O)[C@]1(Nc2ccccc2)CCCNC1 2055754636 LLDODUBQJBXFHY-HNNXBMFYSA-N 277.368 0.983 0 40 CCAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(C)(C)CO)o1 35597530 GMWWCYIPQJWXIN-UHFFFAOYSA-N 290.341 0.031 0 40 CCAB CN(C)Cc1ccnc(NC(=O)[C@@H]2CCNC(=O)C2)c1 152441020 OJFHCEMXXZFRRQ-LLVKDONJSA-N 276.340 0.608 0 40 CCAB CC(C)(CCC(=O)O)NC(=O)CN1C(=O)NC(C)(C)C1=O 50195498 HQBNYIJDWAFWKD-UHFFFAOYSA-N 299.327 0.076 0 40 CCAB CCC(=O)c1ccc(OCC(=O)NS(C)(=O)=O)cc1 40544077 CPCNCGGSOMTGDQ-UHFFFAOYSA-N 285.321 0.734 0 40 CCAB C[C@@H]1COCCN1C(=O)Cn1ncc2ccccc2c1=O 40509687 IQRGHOSEGVUXKS-LLVKDONJSA-N 287.319 0.644 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)c1cn2ccccc2n1 40521456 HEPVOPFFAMEOAD-SNVBAGLBSA-N 272.308 0.733 0 40 CCAB O=C1CN(C(=O)c2c(Cl)nc3ccccn23)CCN1 40553380 SYWLYTRLRPTHHL-UHFFFAOYSA-N 278.699 0.560 0 40 CCAB CCOCCN(C)C(=O)N[C@H]1CCc2nc(C)nn2C1 91740114 CNYBKHWMJLYIJO-NSHDSACASA-N 281.360 0.579 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(CCS(C)(=O)=O)CC1 69655750 WCYGBKYNVCDNFH-LBPRGKRZSA-N 292.445 0.056 0 40 CCAB COc1ccc(Cl)cc1CNn1nnnc1N 7601433 HLNWCKLYEQMECN-UHFFFAOYSA-N 254.681 0.661 0 40 CCAB NC(=O)Cn1nc2c3ccc(Cl)cc3ncn2c1=O 57467190 KZRQGMZSHZOFJZ-UHFFFAOYSA-N 277.671 0.183 0 40 CCAB Cc1ccc(CC(=O)N(C2CC2)[C@H]2CC(=O)NC2=O)cc1 103736748 PHEVJEPVGSJEGU-ZDUSSCGKSA-N 286.331 0.944 0 40 CCAB Cc1nc(C)c(CC(=O)NC[C@H]2CCOC2)c(=O)[nH]1 42369964 BXEUHCWOOKOYOX-SNVBAGLBSA-N 265.313 0.082 0 40 CCAB NC(=O)c1ccc(C(=O)OCC(=O)NCC2CC2)cc1 24351402 VBHHWVPAYDQLOB-UHFFFAOYSA-N 276.292 0.469 0 40 CCAB C[C@@H]1CN([C@H](C)CNC(=O)[C@@H]2CCCO2)C[C@@H](C)O1 106056113 IJUMMMLZFSZDTC-LPWJVIDDSA-N 270.373 0.779 0 40 CCAB CCCCCNC(=O)CN(C)S(=O)(=O)CC 175670879 ICXUONCTPUWEEI-UHFFFAOYSA-N 250.364 0.574 0 40 CCAB CC(=O)N1CCN(C(=O)CCCc2nc(C)no2)CC1 44939182 ILBFCZVBFJQJFZ-UHFFFAOYSA-N 280.328 0.391 0 40 CCAB CN(C)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1 44937288 BGGZZMBGKPTPKA-UHFFFAOYSA-N 272.374 0.135 0 40 CCAB CC(=O)NCCNC(=O)CCNC(=O)c1cccc(C)c1 36398206 IGROGPPBFHUINK-UHFFFAOYSA-N 291.351 0.367 0 40 CCAB C[C@H]1CCCCN1CC(=O)N[C@]1(C)CCS(=O)(=O)C1 36412986 NIXDNGIPPZSJIG-WCQYABFASA-N 288.413 0.554 0 40 CCAB CCc1nc2n(n1)C[C@@H](NCc1nnc(CC)o1)CC2 69875874 RQSCMKVMPXLTMV-VIFPVBQESA-N 276.344 0.891 0 40 CCAB C[C@H]1CN(C(=O)c2ccccc2-n2cnnn2)C[C@@H](C)O1 12946721 CFWVKDWEBUNOIP-PHIMTYICSA-N 287.323 0.912 0 40 CCAB COC(=O)CCCCNS(=O)(=O)c1cnn(C)c1 49282960 XSDRSVZHICJTQE-UHFFFAOYSA-N 275.330 0.042 0 40 CCAB O=C(NCCO)Nc1cccc(Cn2cncn2)c1 49300816 YEPCYLFNYURRTI-UHFFFAOYSA-N 261.285 0.440 0 40 CCAB Cc1ccc(N(CC(N)=O)[C@@H]2SC(=O)N(C)C2=O)cc1 4092115 YJCCENGRSFDZIM-GFCCVEGCSA-N 293.348 0.938 0 40 CCAB O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@@H](O)CCN1C3 5191431 JVYKIBAJVKEZSQ-YHQUGGNUSA-N 264.369 0.843 0 40 CCAB biogenic,in-vitro COC[C@H](C)NC(=O)CSc1nc(C2CC2)n[nH]1 14115028 UDOARKQTKYDBKE-ZETCQYMHSA-N 270.358 0.925 0 40 CCAB CCc1ccc(OC[C@@H](O)CN2C(=O)CNC2=O)cc1 14235849 DOJMIQQQDVOZOI-NSHDSACASA-N 278.308 0.541 0 40 CCAB COc1cc2nc(C)n(CC(=O)O)c(=O)c2cc1OC 66442586 DKHNYMMNIPFOIV-UHFFFAOYSA-N 278.264 0.807 0 40 CCAB biogenic C[C@@H](CN1CCN(c2ccccc2)CC1)NC(N)=O 80542623 XZACATUGWLPVEZ-LBPRGKRZSA-N 262.357 0.865 0 40 CCAB CN1CCN(C(=O)[C@@H]2CNc3ccccc3O2)CC1 19518700 SENKUVVGRGGATF-ZDUSSCGKSA-N 261.325 0.634 0 40 CCAB in-vitro CCNS(=O)(=O)CCNC(=O)Nc1ccccc1 69028124 CGJOLRNMEOAKKK-UHFFFAOYSA-N 271.342 0.747 0 40 CCAB C[C@@H](O)CN1CCN([C@H](C)C(=O)NCC(F)(F)F)CC1 71877444 WSXJPYPTBQDLBJ-NXEZZACHSA-N 297.321 0.052 0 40 CCAB O=S(=O)(NCCNc1ncccn1)c1cccs1 71914583 SAUSLZHAKDQVLK-UHFFFAOYSA-N 284.366 0.929 0 40 CCAB CCCCCNC(=O)N1CC[C@@H](S(N)(=O)=O)C1 95461011 RYRBKTBJTARIML-SECBINFHSA-N 263.363 0.249 0 40 CCAB COC(=O)c1cccc(C(=O)N(CC(N)=O)C(C)C)c1 77944997 PTXMSWYKWDTLCM-UHFFFAOYSA-N 278.308 0.809 0 40 CCAB CC(C)N(C)S(=O)(=O)NCCNC(C)(C)C 78049565 ZBFAMRLITILYCA-UHFFFAOYSA-N 251.396 0.549 0 40 CCAB C[C@H](CC(N)=O)NC(=O)COc1ccccc1F 78878793 YHMKKDWONNSRCE-MRVPVSSYSA-N 254.261 0.585 0 40 CCAB CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC)[C@H]1O 34135990 KCXVHILKGUDBTH-MBIARJLFSA-N 296.319 0.848 0 40 CCAB COc1cccc(CNC(=O)Cn2cnc(C)cc2=O)c1 36703773 JMFXEFXVGVHBRQ-UHFFFAOYSA-N 287.319 0.877 0 40 CCAB NC(=O)CCc1cccc([C@H]2CCCN2CCO)n1 72360440 UZCZSTUUZVBELD-CYBMUJFWSA-N 263.341 0.629 0 40 CCAB Cc1nc(N)n(CC(=O)NC2CCCCC2)c(=O)c1C 72398100 GCZFFQMMNHDKDJ-UHFFFAOYSA-N 278.356 0.891 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)COC 218029149 WTTSKPVGLLSZHS-AVGNSLFASA-N 269.366 0.931 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2cc(C(=O)O)ncn2)C1 72344049 SEKXSEUHYQRQQE-JTQLQIEISA-N 263.297 0.976 0 40 CCAB CCOC(=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc21 40285238 MBPXJXDRHNVYRE-SNVBAGLBSA-N 262.265 0.383 0 40 CCAB CCNC(=O)c1cc(N)ccc1NCCN1CCOCC1 225497289 UCZVOACCCMCJGJ-UHFFFAOYSA-N 292.383 0.763 0 40 CCAB Cc1cc(OC2CN(C(=O)c3cccnc3)C2)cc(=O)n1C 225696586 REDWVZBWYPSHQM-UHFFFAOYSA-N 299.330 0.992 0 40 CCAB CNC(=O)CO[C@@H]1CO[C@]2(CCN(c3cccnc3)C2)C1 96072307 VOJGGCWQIHZPNK-DZGCQCFKSA-N 291.351 0.582 0 40 CCAB CN(C)CC(=O)N1CC[C@@]2(C1)C(=O)N(C)c1ccccc12 96244810 LVHWWVXQIVGTII-INIZCTEOSA-N 287.363 0.695 0 40 CCAB CCc1cnc(N2C[C@H]3O[C@H](C[C@@H]3C(=O)N(C)C)C2)nc1 96252806 AKZQOWKZCIIVQW-FRRDWIJNSA-N 290.367 0.721 0 40 CCAB COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccoc1)C2 247885392 RJMJJYZGWRDJKZ-NSHDSACASA-N 299.348 0.555 0 40 CCAB CC(=O)NCCNC(=O)c1coc(Br)c1 30547793 IWEXTARXYDXZLT-UHFFFAOYSA-N 275.102 0.908 0 40 CCAB COCCCn1c(SCCN(C)C)n[nH]c1=O 40456974 HATJUQVNXLLRMM-UHFFFAOYSA-N 260.363 0.262 0 40 CCAB CN(Cc1ccccc1Cl)[C@@H]1CS(=O)(=O)C[C@H]1O 250247466 UKVDFIWLZCWQAA-VXGBXAGGSA-N 289.784 0.930 0 40 CCAB CC(=O)N1CCO[C@@](C)(C(=O)N2CCSCC2)C1 257265960 MBAKPTGPYGDELP-GFCCVEGCSA-N 272.370 0.199 0 40 CCAB CC(=O)NCc1cnc(C)nc1[C@H]1CCCN1CCO 257243957 IJHGYLUYPWXWAU-CYBMUJFWSA-N 278.356 0.550 0 40 CCAB COC(=O)[C@H](F)CN1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 252499779 SEDMDNJUQBZWDB-CYZMBNFOSA-N 298.358 0.973 0 40 CCAB CNc1cc([C@@H]2CCCN2S(=O)(=O)N(C)C)nc(C)n1 257319997 VUXOMNPNZISRJS-NSHDSACASA-N 299.400 0.770 0 40 CCAB CSc1ccc([C@@H](O)CNC(=O)C(=O)NC2CC2)cc1 96103241 ZYXMMJDEXUWJNX-LBPRGKRZSA-N 294.376 0.837 0 40 CCAB NCCC(=O)N1CC[C@H](Cc2ccccc2F)[C@@H](O)C1 585276750 DMIPRNZTQGUNRJ-OCCSQVGLSA-N 280.343 0.926 0 40 CCAB CCc1ccc(CN(C)C(=O)CN(C)CC(N)=O)cc1 51827258 SHZBUQVLMQADFP-UHFFFAOYSA-N 277.368 0.625 0 40 CCAB CS(=O)(=O)CCN1CCC[C@@H]1Cn1cccn1 69773492 GGPUFMRSLCGZAY-LLVKDONJSA-N 257.359 0.392 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)c1cc2ccccc2n1C 1548448185 TXIYYDPYCHQORM-BXUZGUMPSA-N 273.336 0.895 0 40 CCAB O=C1C(Cl)=C(Cl)[C@@H](O)N1CCN1CCOCC1 1772715031 ODFQNVLUQFTGEI-SECBINFHSA-N 281.139 0.168 0 40 CCAB COCCNS(=O)(=O)c1ccc(CCN)cc1 11849333 OKHLENJMDHKORR-UHFFFAOYSA-N 258.343 0.113 0 40 CCAB Cc1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(F)c3)c2n1 12114152 MZWNSJZJVFETGI-UHFFFAOYSA-N 287.254 0.655 0 40 CCAB O=C(NCCN1CCc2ccccc21)[C@H]1CNCCO1 19746420 AFDJUWQHSFWCIF-CQSZACIVSA-N 275.352 0.154 0 40 CCAB Cc1nccn1CC1CN(c2ccc3nncn3n2)C1 1889134461 QEPDWVCNJIIGQS-UHFFFAOYSA-N 269.312 0.766 0 40 CCAB COCCN(Cc1ccoc1)C(=O)N1CCNC1=O 225622708 NJYYVQUEKBCCEM-UHFFFAOYSA-N 267.285 0.873 0 40 CCAB CCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC 31618148 VCUZBSLWAMPTFB-UHFFFAOYSA-N 285.325 0.093 0 40 CCAB O=C(O)Cn1cc(NC(=O)[C@H]2CCCCO2)cn1 50959523 BONSAYXEOWLPCM-SECBINFHSA-N 253.258 0.475 0 40 CCAB Oc1nc(-c2cnc(N3CCOCC3)nc2)n2ccncc12 40556025 QRAYUHUESPYTGI-UHFFFAOYSA-N 298.306 0.729 0 40 CCAB C[C@@H](CO)NC(=O)Nc1ccc(C(N)=O)c(Cl)c1 45718582 MCNWBQLPMKOMBK-LURJTMIESA-N 271.704 0.941 0 40 CCAB Cc1nnc(-n2nc(C(=O)O)c3c2CCCC3)[nH]c1=O 11729684 OZFBMHCODABXQW-UHFFFAOYSA-N 275.268 0.236 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1C 8225350 DLRPDXUWZNYLSB-UHFFFAOYSA-N 270.354 0.670 0 40 CCAB COc1ncccc1CNC(=O)[C@H]1CC(=O)N(C(C)C)C1 32816621 XTHAFTYMSDZIMO-LBPRGKRZSA-N 291.351 0.963 0 40 CCAB Cc1ccc(OCCSc2n[nH]c(=O)[nH]c2=O)cc1 2607041 WOUYPBMPSOIWQE-UHFFFAOYSA-N 279.321 0.938 0 40 CCAB CC(C)N1CCN(c2nc3nc[nH]c(=O)c3s2)CC1 21775195 FITMNGQXFOSGGZ-UHFFFAOYSA-N 279.369 0.910 0 40 CCAB C[C@@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)c1ccncc1 52606606 ODYPSZMHMGVUQI-PWSUYJOCSA-N 297.380 0.683 0 40 CCAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 503084 SSSPRXUSBMNSPW-UHFFFAOYSA-N 299.377 0.557 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 42279215 GYTVLKWXICNKRU-LBPRGKRZSA-N 299.348 0.934 0 40 CCAB C[C@H](NCCn1cccn1)C(=O)N1CCCCC1 42540980 DDKGBKKYHXWKSJ-LBPRGKRZSA-N 250.346 0.874 0 40 CCAB CCOC(=O)N1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1 20299034 XRDRSKMXWIKAJD-UHFFFAOYSA-N 293.323 0.726 0 40 CCAB COc1ccc(C(=O)OC(C)C)cc1S(N)(=O)=O 25045385 GMNKCVZCLDGFNH-UHFFFAOYSA-N 273.310 0.908 0 40 CCAB Cc1nc2n(n1)C[C@H](N[C@H]1C[C@@H](C)OC1=O)CC2 106787891 FGJQJQHHVRVXSQ-QNSHHTMESA-N 250.302 0.195 0 40 CCAB C[C@@H]1CN(C[C@H]2CCCN2CC(=O)NC2CC2)C[C@@H](C)O1 106865308 UOPWRSSNPLZIBD-UMVBOHGHSA-N 295.427 0.839 0 40 CCAB CN1CCCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1 34926445 DQYGRMHIKHASHW-VHSXEESVSA-N 254.330 0.507 0 40 CCAB O=C(N[C@H]1CCCN(c2ncccn2)C1)N1CCOCC1 44971807 QGJAHQNQVDEXIG-LBPRGKRZSA-N 291.355 0.487 0 40 CCAB Cc1cc(=O)n2nc(N3CCN4CCC[C@@H]4C3)sc2n1 44933822 BPSVYIONWQNISI-SNVBAGLBSA-N 291.380 0.744 0 40 CCAB Cc1cc(C)n2nc(S[C@H](C)C(=O)NC(N)=O)nc2n1 3355493 BLCQBPCVUYMZMB-SSDOTTSWSA-N 294.340 0.417 0 40 CCAB NC(=O)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl 3352387 KIYJSCDPKGCJLT-UHFFFAOYSA-N 292.625 0.970 0 40 CCAB Cc1ccccc1NC(=O)CCn1[nH]c(=O)ccc1=O 12997308 GTHJBJLXKITQNN-UHFFFAOYSA-N 273.292 0.874 0 40 CCAB Cn1ncc2c(Nc3cnn(CCO)c3)ncnc21 49322231 QVLUIUIEKLHPOS-UHFFFAOYSA-N 259.273 0.296 0 40 CCAB COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 4196450 RNCFSKLCUPXAEU-VIFPVBQESA-N 286.328 0.675 0 40 CCAB in-vitro C[C@H]1Oc2ccccc2O[C@H]1C(=O)N(C)CC(N)=O 65414061 UGVXQVHCZNFGEB-PRHODGIISA-N 264.281 0.159 0 40 CCAB CN(CC(=O)NC(=O)NCC(F)(F)F)CC(F)(F)F 65562141 LDUDPKJMKMLZIK-UHFFFAOYSA-N 295.183 0.869 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)C[C@H]2CCCO2)CC1 69901881 KFWBTWDCEDQTSN-VXGBXAGGSA-N 256.346 0.081 0 40 CCAB CCN(CC)C(=O)[C@H](C)NC(=O)N[C@H](C)COC 69967737 UDTSHULSBYVTBX-ZJUUUORDSA-N 259.350 0.577 0 40 CCAB CN(CCO)C(=O)Nc1sc2c(c1C(N)=O)CCC2 6757708 FJJWANOVAOCDGH-UHFFFAOYSA-N 283.353 0.792 0 40 CCAB CNC(=O)NC(=O)CN1CCO[C@@H](c2cccc(F)c2)C1 66849225 QYMRCOMLFFVYNX-GFCCVEGCSA-N 295.314 0.655 0 40 CCAB C[C@@H](CN1CCN(c2ccccc2)CC1)NS(C)(=O)=O 96428201 OOFCTVIIZKTHNE-ZDUSSCGKSA-N 297.424 0.746 0 40 CCAB CCCOc1ncccc1CNC(=O)[C@@H]1CNC(=O)N1 89960262 AYYLERSVMBOKFJ-JTQLQIEISA-N 278.312 0.168 0 40 CCAB CCNC(=O)CNS(=O)(=O)c1cccc2cnccc12 77606447 XDGHVODEFJDEKZ-UHFFFAOYSA-N 293.348 0.649 0 40 CCAB COC(=O)[C@H]1CCC[C@H](NC(=O)C2=NN(C)C(=O)CC2)C1 95970909 AHVFGOWZPRUGAY-UWVGGRQHSA-N 295.339 0.443 0 40 CCAB Cc1cc(=O)n(-c2cccc(S(=O)(=O)O)c2)[nH]1 26893045 FHXUYFKYRBLZJU-UHFFFAOYSA-N 254.267 0.721 0 40 CCAB COC[C@](C)(O)CNS(=O)(=O)Cc1cccc(F)c1 70644059 REGCWLBWDNYCDF-GFCCVEGCSA-N 291.344 0.643 0 40 CCAB O=C(O)Cn1ncn2nc(-c3ccccc3)cc2c1=O 70459471 VVXRADYGBYKJNG-UHFFFAOYSA-N 270.248 0.643 0 40 CCAB C[C@H]1NC(=S)N(c2ccc(OCC(N)=O)cc2)C1=O 44993199 DOKPLZPTXYNMJN-SSDOTTSWSA-N 279.321 0.160 0 40 CCAB CC[C@@H](O)[C@@H]1CCCCN1C[C@@H](O)CN1CCCC1=O 195530862 XWWGBUFRGDHLSK-HZSPNIEDSA-N 284.400 0.595 0 40 CCAB C[C@H]1CN(C[C@H](O)Cn2cccn2)C[C@@H](C)[S@]1=O 331167674 MXIQAVGDZRMVML-DBYGNECLSA-N 271.386 0.085 0 40 CCAB CS(=O)(=O)c1cnc(N)nc1-c1ccc(N)cc1 96533048 COOPUMKGOOKABW-UHFFFAOYSA-N 264.310 0.712 0 40 CCAB Cc1nc([C@H]2COCCN2S(C)(=O)=O)cs1 96219652 DJBCLPPQMYAQFC-SECBINFHSA-N 262.356 0.784 0 40 CCAB COCC[C@H]1CCOC2(C1)CN(C(=O)COC)C2 247836971 JMBWBFNDAOBQPJ-NSHDSACASA-N 257.330 0.677 0 40 CCAB Cc1cn(C)c([C@H]2CCCN(S(C)(=O)=O)C2)n1 257311344 UJAFBQRURKVWIM-JTQLQIEISA-N 257.359 0.868 0 40 CCAB O=C(OC1CCC(O)CC1)[C@@H](CO)NOc1ccccc1 255187415 DJYQBHKBHPKEEL-ORHYLEIMSA-N 295.335 0.778 0 40 CCAB CNC(=O)CN1CCN(C)[C@H](c2ccc(OC)cc2)C1 257322764 WHIDZQYXYQTHMU-AWEZNQCLSA-N 277.368 0.730 0 40 CCAB CN(C(=O)c1cncnc1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257270072 MSRCWEXYNDMZAK-MGPQQGTHSA-N 290.367 0.536 0 40 CCAB CNc1nc(C2CCNCC2)nc2c1CCN(C(C)=O)C2 257310289 UEMWCIVCCNNLLM-UHFFFAOYSA-N 289.383 0.890 0 40 CCAB O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)c1ccc2c(c1)OCO2 85468721 UHZPLLVMYAHOSL-OUAUKWLOSA-N 279.292 0.277 0 40 CCAB O=C(CO)NC[C@@H]1CCN(c2ccc(F)cc2)C1 283724292 LBXOJAHPQSAGRL-JTQLQIEISA-N 252.289 0.761 0 40 CCAB CO[C@]1(COc2ccccc2)COCCN(C(=O)CN)C1 585269072 JOGMIDGBKQLEEU-HNNXBMFYSA-N 294.351 0.268 0 40 CCAB CNC(=O)[C@H]1CCC[C@H]1N=c1cc[nH]cc1C(=O)OC 585142466 XBUUZIACDMAVDT-GXSJLCMTSA-N 277.324 0.617 0 40 CCAB CN(C)C/C=C/C(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 585290025 PYMIZLASYXUINN-YSKMUTQESA-N 281.400 0.208 0 40 CCAB Cc1noc([C@H](C)NS(=O)(=O)c2cn(C)cn2)n1 69119988 RLWKSIOIHSLJKW-LURJTMIESA-N 271.302 0.151 0 40 CCAB C[C@@H](Cn1cncn1)NC(=O)c1cc(C2CC2)n[nH]1 19457952 RQFMBZJIDHMNNL-QMMMGPOBSA-N 260.301 0.697 0 40 CCAB Cc1cc(=O)n(CC(=O)N2CC[C@H](OCC3CC3)C2)cn1 575414515 VBUNGVDOTUYDBH-ZDUSSCGKSA-N 291.351 0.579 0 40 CCAB Cc1cc(C)n([C@@H](CNC(=O)C(N)=O)c2cccs2)n1 585148211 ZVBFMLXVEPVZFB-JTQLQIEISA-N 292.364 0.752 0 40 CCAB COC[C@@H](C)NC(=O)Cc1csc(N2CCCC2=O)n1 21188025 BDMPOJFSZMMKDT-SECBINFHSA-N 297.380 0.964 0 40 CCAB Nc1ccccc1OCCN1CCN(CCO)CC1 19798154 LQQFQLWGGHYWDN-UHFFFAOYSA-N 265.357 0.258 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@H](O)[C@@H]3OC(C)(C)O[C@@H]32)O1 22057845 JWWCLCNPTZHVLF-CHHOWFRJSA-N 260.286 0.375 0 40 CCAB in-vitro Cc1cc(CN2CCC[C@@H](NS(C)(=O)=O)C2)no1 76949972 GPIAFXHMXBRWGJ-SNVBAGLBSA-N 273.358 0.497 0 40 CCAB CO[C@H]1COC2(CCN(C(=O)c3cc[nH]n3)CC2)C1 2055837496 PXGCSUPOJLZQOE-SNVBAGLBSA-N 265.313 0.820 0 40 CCAB CC(C)c1nsc(N2CC(C(=O)N3CCOCC3)C2)n1 2298187960 NKHVFGKIZKVLHP-UHFFFAOYSA-N 296.396 0.957 0 40 CCAB COC(=O)c1ccccc1NC(=O)c1ccc(=O)n(C)n1 9452117 SOXLUHNEUVOWJC-UHFFFAOYSA-N 287.275 0.819 0 40 CCAB COC(=O)NS(=O)(=O)CC(=O)c1ccccc1 1711427 MVHATYPRQMJSDN-UHFFFAOYSA-N 257.267 0.555 0 40 CCAB Nc1cc(S(=O)(=O)N2CCOCC2)ccc1F 11801138 MQKDYYIHKHSVSU-UHFFFAOYSA-N 260.290 0.429 0 40 CCAB in-vitro CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccncc2)C1 41673410 TYAWPNASZQVTSR-LLVKDONJSA-N 297.380 0.483 0 40 CCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)O 22144123 OZPONAOYMGAHMA-SECBINFHSA-N 272.326 0.487 0 40 CCAB CC1(C)C[C@H](NCCN2C(=O)CCC2=O)CCO1 12296417 HWWNAAWYWOSRSV-SNVBAGLBSA-N 254.330 0.683 0 40 CCAB biogenic O=S1(=O)CC[C@@H](n2nc3c(c2O)CCCC3)C1 101449755 QDPYFNCAEVQYNZ-MRVPVSSYSA-N 256.327 0.827 0 40 CCAB O=C(NCc1ccncc1)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100616388 SADJDRDGZDWLOM-YFKTTZPYSA-N 276.292 0.576 0 40 CCAB Cc1nn(CCO)c(N)c1I 12481593 UAMPDJBNAWCOLK-UHFFFAOYSA-N 267.070 0.371 0 40 CCAB in-vitro CN(C)c1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O 12414007 XGOQISLRJMVNJK-UHFFFAOYSA-N 278.717 0.752 0 40 CCAB CN(CC(=O)NC1CC1)c1cc(Cl)nc(N)n1 24056617 ANMONHVOHOHJEP-UHFFFAOYSA-N 255.709 0.427 0 40 CCAB CC(=O)N1CCN(CC(=O)Nc2cc(C(C)C)no2)CC1 24216063 HPFOABFGLDACHW-UHFFFAOYSA-N 294.355 0.901 0 40 CCAB O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1CCCN=2 3145440 BUSMPEGMXHJTDS-KPKJPENVSA-N 288.328 0.491 0 40 CCAB COC(=O)[C@@H]1C[C@H](CO)CN1C(=O)OC(C)(C)C 113307627 CABWKOSZCAHYJE-IUCAKERBSA-N 259.302 0.777 0 40 CCAB O=C([C@H]1CNCCO1)N1CCN(c2ccccc2F)CC1 43709284 JMDHJYXPHAZXBJ-CQSZACIVSA-N 293.342 0.463 0 40 CCAB CC(C)[C@@H](C(=O)N[C@@H]1CCN(C(N)=O)C1)N1CCCCC1 114367152 HTIUNIRVJRUDRV-OLZOCXBDSA-N 296.415 0.766 0 40 CCAB CN(C)c1ncc(CN(C)[C@H]2CCS(=O)(=O)C2)cn1 57605172 VPCNQKDBRZCPHG-NSHDSACASA-N 284.385 0.162 0 40 CCAB CC[C@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(C)=O)C1=O 57531253 MRHJYCVVFDVKCL-UFBFGSQYSA-N 270.285 0.228 0 40 CCAB COC[C@H](C)N(C)C(=O)NC[C@H]1CCS(=O)(=O)C1 48273429 POQOCDNHHWMPCP-VHSXEESVSA-N 278.374 0.097 0 40 CCAB NC(=O)CCN1C(=O)N[C@@H](CCc2ccccc2)C1=O 48375919 ZBSLKKDFYWDXSA-NSHDSACASA-N 275.308 0.415 0 40 CCAB CS(=O)(=O)c1n[nH]c(NCc2ccccc2)n1 22116053 WFQFBJXPKGBRRO-UHFFFAOYSA-N 252.299 0.820 0 40 CCAB CN(C)CCCNCc1cnc(N2CCOCC2)nc1 62718485 UIZKYRHOJMKVHM-UHFFFAOYSA-N 279.388 0.355 0 40 CCAB O=C(NCc1nnc2n1CCCCC2)NC[C@@H]1CCCO1 65410757 CBYWJVBYSSMEKM-NSHDSACASA-N 293.371 0.983 0 40 CCAB Cc1cc(N2CCC[C@@H]2Cn2cncn2)nc(N)n1 69588997 GTMPLTRVVLKDJZ-SNVBAGLBSA-N 259.317 0.628 0 40 CCAB CNC(=O)CN(C)C[C@@H](O)COc1cccc2[nH]ccc12 83881827 QEXWQGXOJQQTPL-LLVKDONJSA-N 291.351 0.585 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N1CCCO1 96502884 AJALSSPLCZVEME-UHFFFAOYSA-N 273.358 0.871 0 40 CCAB CCC[C@@H](NC(=O)c1ccc(C#N)cn1)c1nnn[nH]1 95411828 DJXVNSDJONNRBV-SECBINFHSA-N 271.284 0.738 0 40 CCAB COc1ccccc1C(=O)N1CCOC[C@@H]1C(=O)O 88375341 BTVLVHHMUIEHIS-SNVBAGLBSA-N 265.265 0.621 0 40 CCAB COc1ccc(OC)c(CC(=O)NCCCO)c1 20447754 MPWLARQFVCPXEB-UHFFFAOYSA-N 253.298 0.745 0 40 CCAB CN(C)c1cc(CNC(=O)N2CCC(O)CC2)ccn1 89323005 WMSPJCMVWYPHEI-UHFFFAOYSA-N 278.356 0.814 0 40 CCAB O=C1NC2(CCNCC2)C(=O)N1Cc1ccc(F)cc1 26478762 JFCYJWQGOALQLF-UHFFFAOYSA-N 277.299 1.000 0 40 CCAB CC(C)N1C[C@@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1 67897134 MWNFODPTGPSBSX-KGLIPLIRSA-N 275.352 0.902 0 40 CCAB biogenic,in-vitro Cc1cc(-n2ccnc2)nc(C2CN(S(C)(=O)=O)C2)n1 72382909 AAXWNHAALUCNAP-UHFFFAOYSA-N 293.352 0.330 0 40 CCAB C[C@H](Cn1nnc2ccccc21)NC(=O)c1ccn(C)n1 72324183 YKAPHYXJQOKXAQ-SNVBAGLBSA-N 284.323 0.983 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C(=O)O 218628493 FWZNBPRMJSJVHU-FOGDFJRCSA-N 287.312 0.508 0 40 CCAB COC[C@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218013280 DWMANUWJDSFGGD-AVGNSLFASA-N 269.366 0.789 0 40 CCAB CN1CCC(CC(=O)NCCN2CCOCC2)CC1 74920903 ZDBKORGKSZVMKH-UHFFFAOYSA-N 269.389 0.167 0 40 CCAB CC(C)N1C(=O)C(=C2C(=O)NC(=O)NC2=O)c2ccccc21 138012070 IWIMZVFGKOAJGM-UHFFFAOYSA-N 299.286 0.561 0 40 CCAB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 218452163 WGRIMUKRCFFNPB-RWMBFGLXSA-N 269.366 0.449 0 40 CCAB COc1ccccc1C(=O)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468645 PVJLLNZYCYYVSV-HOSYDEDBSA-N 265.309 0.557 0 40 CCAB NC(=O)CN1Cc2cccn2-c2ccccc2C1=O 225378344 BALBDZOGNVJWCA-UHFFFAOYSA-N 255.277 0.918 0 40 CCAB CCOC[C@H](O)CN1CCC[C@@H](C(=O)N2CCCC2)C1 195530244 WGCZQURPWKONMU-ZIAGYGMSSA-N 284.400 0.718 0 40 CCAB CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1 96057815 AORYHIMFJNIUEZ-QJPTWQEYSA-N 275.370 0.747 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(CC3CCOCC3)C[C@H]2N1C 96054216 AEPJPRDCRZNNLA-MELADBBJSA-N 281.400 0.164 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@]2(C1)C(=O)NN=C2C(=O)O 95101144 FYDAGEQWAJJLGW-CYBMUJFWSA-N 297.311 0.574 0 40 CCAB c1ccc(NC[C@@H]2CO[C@@]3(CNCCOC3)C2)nc1 96240672 ITBFLGIOFHPMNO-TZMCWYRMSA-N 263.341 0.889 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)CN 242728183 YWTDIBYTBKXINR-QJPTWQEYSA-N 272.345 0.382 0 40 CCAB O=S(=O)(c1cccnc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257288925 PWGMSRIAPQZTRF-STQMWFEESA-N 298.364 0.386 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccccn2)CCN1C(C)C 257220427 DKUXVCCBDCSDTR-ZDUSSCGKSA-N 290.367 0.362 0 40 CCAB CCS(=O)(=O)N1CCO[C@H](c2nc(C)c[nH]2)C1 257234458 GTOYXZWMNYSKQX-VIFPVBQESA-N 259.331 0.441 0 40 CCAB CNC(=O)C(=O)NC[C@@H](O)c1cn(C)c2ccccc12 96096519 FOVVNDXBMDEPEJ-GFCCVEGCSA-N 275.308 0.074 0 40 CCAB COCC[C@](C)(O)CNC(=O)C(C)(C)OC(C)=O 779802612 FOZGWJXCVODCEL-LBPRGKRZSA-N 261.318 0.232 0 40 CCAB Cc1csc(C(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)c1 107287348 WTOMKOQTOPRPEB-GUBZILKMSA-N 255.339 0.918 0 40 CCAB CCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O 14686086 MKFOCLXLRFQETN-RYPBNFRJSA-N 270.416 0.282 0 40 CCAB CC(C)[C@@H]1C(=O)NCCN1C(=O)CC1C[C@@H]2CC[C@H](C1)N2 155757462 LATYKSAPZPNUMQ-VYHDIPPYSA-N 293.411 0.890 0 40 CCAB COc1ccc(OC)c(/C=c2\sc3n(c2=O)CCN=3)c1 4677251 CGMDRQAHMGXQDJ-WQLSENKSSA-N 290.344 0.389 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)N[C@@H]1CCSC1=O 585149545 GIMIXMVUEMNQOY-HLTSFMKQSA-N 284.381 0.543 0 40 CCAB O=C(NC1CN(c2cnccn2)C1)c1ccncc1 1888843769 KJFXDEYAUUIVLI-UHFFFAOYSA-N 255.281 0.490 0 40 CCAB O=c1oc(-c2ccccc2)nn1CN1CCOCC1 29498664 KMUGEIKJXCEKMF-UHFFFAOYSA-N 261.281 0.793 0 40 CCAB O=S(=O)(NC[C@@H]1CCCO1)N1CCCCCC1 23389973 MOSRAHVQMVEECZ-NSHDSACASA-N 262.375 0.876 0 40 CCAB CC(=O)NCC(=O)Nc1cnn(C[C@H]2CCCCO2)c1 390826773 BVTJPRGSLNRCFJ-GFCCVEGCSA-N 280.328 0.527 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCc1ccccn1 40493828 ALZVOUQQGZOJSB-GFCCVEGCSA-N 297.380 0.512 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC=CCC1 31649770 JIIFFQXUIXSNBG-GHMZBOCLSA-N 280.324 0.233 0 40 CCAB CN(CC(=O)Nc1ccccn1)[C@H]1CCS(=O)(=O)C1 45565179 KKXLYGDEWHOQEE-JTQLQIEISA-N 283.353 0.139 0 40 CCAB O=C1N[C@@](O)(c2ccccc2)[C@](O)(c2ccccc2)N1 142091 YYTLDVQKMDUHFX-HUUCEWRRSA-N 270.288 0.990 0 40 CCAB CC(C)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C 180671 LJTYHRPCKWADJK-UHFFFAOYSA-N 265.317 0.145 0 40 CCAB CCN(CC)S(=O)(=O)N(C)CCCC(=O)O 36925045 CTIKHYDRTWYSDG-UHFFFAOYSA-N 252.336 0.370 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(c3nccs3)C[C@@]23C=C[C@H]1O3 101342780 KGBDEFWFIYRKEU-ZWADGADFSA-N 278.289 0.514 0 40 CCAB CC1(C)O[C@H]2CO[C@H]3OC(C)(C)O[C@]3(CO)[C@@H]2O1 4783091 HVDRMLNGZJXRDH-KIKITERTSA-N 260.286 0.377 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(c4nccs4)C(=O)[C@H]13)O2 6645464 KGBDEFWFIYRKEU-MOEZTCPLSA-N 278.289 0.514 0 40 CCAB Cc1cccc(C(=O)N(CCN(C)C)CCN(C)C)n1 69464780 VWRORJICROKYID-UHFFFAOYSA-N 278.400 0.955 0 40 CCAB CC(=O)O[C@@H](C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 104393507 DRGGRGCCCZZWAL-LSJOCFKGSA-N 251.282 0.889 0 40 CCAB CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O 59950706 HGRQBCVXVCWXLS-NSHDSACASA-N 265.265 0.709 0 40 CCAB CO[C@H](C)CC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69773995 YYNGBOAWDQKWKD-OLZOCXBDSA-N 286.416 0.963 0 40 CCAB O=C1CN(C(=O)NCc2nc3ccccc3s2)CCN1 54103889 WHOJQOZPQVVJMV-UHFFFAOYSA-N 290.348 0.938 0 40 CCAB CCOCCN1CCN(CCS(C)(=O)=O)C[C@@H]1CC 69701347 XWKNRXILHDLIBU-ZDUSSCGKSA-N 292.445 0.464 0 40 CCAB O=C1OCC[C@@H]1NC[C@H]1CCCN1c1cccnn1 106867822 ITVXMQHTEMZERK-MNOVXSKESA-N 262.313 0.351 0 40 CCAB Cn1cc([C@H]2CCCN2C[C@@H](O)Cn2cccn2)cn1 106837521 YRYQSOCCFHXMKG-ZIAGYGMSSA-N 275.356 0.815 0 40 CCAB CN1CCO[C@H](CNC[C@@H](O)COCc2ccccc2)C1 106908564 PWUJDPFYISYCON-HZPDHXFCSA-N 294.395 0.484 0 40 CCAB Cc1cc(CN(C)C(=O)C2=NNC(=O)CC2)no1 35238398 ITYKNLIBVMBXNI-UHFFFAOYSA-N 250.258 0.207 0 40 CCAB O=C(CN1CCCC1=O)Nc1cnn(C[C@@H]2CCCO2)c1 56952311 WJZMVZQAPHUPDN-LBPRGKRZSA-N 292.339 0.623 0 40 CCAB O=C(NCc1nnc2ccccn12)c1ccc2[nH]nnc2c1 12530519 JNYQAXMDKJKTTL-UHFFFAOYSA-N 293.290 0.931 0 40 CCAB FC(F)(F)Cn1c(S)nnc1N1CCOCC1 47843868 MNGPUZWMHAEQNH-UHFFFAOYSA-N 268.264 0.966 0 40 CCAB CCCN1CCN(C(=O)NCCN2CCOCC2)CC1 89959087 JDLLPEYKTQOKMX-UHFFFAOYSA-N 284.404 0.056 0 40 CCAB Cc1ccoc1C(=O)NC[C@@H]1CCS(=O)(=O)C1 44722277 BXHSRTAIDYMKDT-VIFPVBQESA-N 257.311 0.753 0 40 CCAB CN(Cc1cccnc1)S(=O)(=O)N1CCOCC1 44896172 MYXZIKSFMYUIAE-UHFFFAOYSA-N 271.342 0.090 0 40 CCAB Cc1nnc(NC(=O)N[C@@H](C)CN2CCOCC2)s1 44937002 BMOLMPLWIXJOIV-QMMMGPOBSA-N 285.373 0.689 0 40 CCAB C[C@@H](NC(=O)C(=O)Nc1cccnc1)[C@@H]1CCCO1 48721752 PZXOAJDDPSAUED-KOLCDFICSA-N 263.297 0.704 0 40 CCAB COC(=O)c1ccc(OC(=O)c2ccc(=O)n(C)n2)cc1 13135192 FVCFVRRUTIOYTD-UHFFFAOYSA-N 288.259 0.786 0 40 CCAB C[C@@H]1CCCCN1CCNS(=O)(=O)N1CCOCC1 65457264 ZLUZBFGVDDFPJE-GFCCVEGCSA-N 291.417 0.027 0 40 CCAB CCc1ccc(C(=O)NC[C@](C)(O)C(=O)O)cc1 90276416 YZQXEMZRAKZDHO-ZDUSSCGKSA-N 251.282 0.814 0 40 CCAB CN1CCN(C(=O)[C@@H]2CCC(=O)N2)Cc2ccccc21 68863826 QIOCRKLYRYGJSK-LBPRGKRZSA-N 273.336 0.744 0 40 CCAB CNC(=O)NC(=O)Cn1c(=O)sc2ccccc21 71922098 JALOJDUEYCWWDI-UHFFFAOYSA-N 265.294 0.519 0 40 CCAB Cc1nc([C@H]2CCCN2CC(=O)NC2CCOCC2)no1 75582593 BYYAARBJWKDRCM-GFCCVEGCSA-N 294.355 0.810 0 40 CCAB Cc1cc(N(C)C)nc(N2CCN(C[C@@H](C)O)[C@H](C)C2)n1 72276326 PPSOJJOAYZYLJI-CHWSQXEVSA-N 293.415 0.742 0 40 CCAB C[C@H](O)C[C@@H]1COCCN1C(=O)NCc1ccn(C)c1 97095085 LVCSXVVZMAZRAY-WCQYABFASA-N 281.356 0.706 0 40 CCAB CCCn1nnnc1CN[C@](C)(CC(C)C)C(N)=O 77317403 ZKEUWLFEKCJJTP-GFCCVEGCSA-N 268.365 0.463 0 40 CCAB C[C@H]1CN(CCCCNS(=O)(=O)C2CC2)C[C@H](C)O1 84706232 MJJDMXOPXYRXCU-RYUDHWBXSA-N 290.429 0.958 0 40 CCAB O=C(NCCN1CCOCC1)NCc1cc(Cl)ccn1 95461062 CTZORBPWAZJHID-UHFFFAOYSA-N 298.774 0.866 0 40 CCAB C[C@H]1CCCN(CCNC(=O)c2cccc(=O)n2C)C1 95441084 PODCCUHILFWNBO-LBPRGKRZSA-N 277.368 0.847 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)NCc1ccccc1C 95407864 XZOMWZRJIOHTCK-UHFFFAOYSA-N 284.381 0.893 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)[C@@H]2CCOC2)C1 78899162 ODHCNDBTWPSSQX-HBNTYKKESA-N 262.375 0.035 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(CNC(=O)[C@H]2CO)C1 95829435 HCZBXZAICRTFQV-NOZJJQNGSA-N 270.329 0.352 0 40 CCAB in-vitro CCNC(=O)c1ccc(N(C)C[C@@H](O)C2CC2)nn1 95978556 OZGLZTBGIYPEHW-LLVKDONJSA-N 264.329 0.433 0 40 CCAB CCn1c(SCC(N)=O)nc2ncccc2c1=O 32876457 VWLYJHCHBCIGBO-UHFFFAOYSA-N 264.310 0.389 0 40 CCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CNC=O 217399926 XCXKQTUYOLKSPR-JTQLQIEISA-N 271.342 0.106 0 40 CCAB CN1CCCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926448 DQYGRMHIKHASHW-ZJUUUORDSA-N 254.330 0.507 0 40 CCAB O=C1NCCc2ccc(NS(=O)(=O)C3CC3)cc21 70638300 YYTKCYXPHADJIK-UHFFFAOYSA-N 266.322 0.877 0 40 CCAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)N1CCC(C(N)=O)CC1 34926414 FTRKXRUEJXZQHF-DTWKUNHWSA-N 268.313 0.067 0 40 CCAB CCC[C@@]1(C)C(=O)NCCN1Cc1noc(C)n1 187327562 FQBLFPRMTCUSRA-LBPRGKRZSA-N 252.318 0.869 0 40 CCAB CN(C)C(=O)CCNC(=O)COc1ccc2c(c1)OCO2 223291703 OSGSFXOPSKJROU-UHFFFAOYSA-N 294.307 0.389 0 40 CCAB CN1CCN(C(=O)Cn2ccc(=O)c3ccccc32)CC1 225720215 JQTBIGHYTATMRX-UHFFFAOYSA-N 285.347 0.776 0 40 CCAB CCc1ncc(NC(=O)N[C@H]2CCc3ncnn3C2)cn1 133117005 IHRZJJNIMILBQN-VIFPVBQESA-N 287.327 0.767 0 40 CCAB C[C@@](O)(CNC(=O)c1cc2c(s1)CCC2)C(=O)O 90275445 KSXGQGCPGWGCCH-GFCCVEGCSA-N 269.322 0.802 0 40 CCAB CN1CC[C@@H](NS(C)(=O)=O)[C@@H]1Cc1ccccc1 96261362 QZDBLTDTRPFYES-OLZOCXBDSA-N 268.382 0.851 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccccc1F 96525240 OTOXCZPXHIRPDD-QWRGUYRKSA-N 261.318 0.621 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)COc2ccc(F)cc2)C1 257223448 DXJWBTZGHXVKKI-OAHLLOKOSA-N 296.342 0.730 0 40 CCAB Cn1nccc1/C=C/C(=O)N1C[C@H]2C[C@H](O)C[C@H]2C1 585288811 AIBDEGHQDMEPPM-IEFANGAQSA-N 261.325 0.663 0 40 CCAB Cc1cncc(CN2Cc3ncn(C)c3C[C@@H]2CO)n1 585094871 RFYNTJBBDJOERD-GFCCVEGCSA-N 273.340 0.438 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1cccnc1N1CCCC1 199349746 KDWWGQRLEMIMEQ-UHFFFAOYSA-N 292.188 0.935 0 40 CCAB Oc1c2c(nc3nnnn13)CCN(Cc1ccccc1)C2 13483376 BRXSFBMRTSRURS-UHFFFAOYSA-N 282.307 0.783 0 40 CCAB N[C@H](C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O 14594786 RMLYXMMBIZLGAQ-QMTHXVAHSA-N 292.291 0.328 0 40 CCAB endogenous,in-man CNC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(OC)nc1 19745999 NGACUDQKZNDOAG-CQSZACIVSA-N 277.324 0.831 0 40 CCAB Cn1ncnc1CN1CCC[C@H](COc2ncccn2)C1 1775996180 ZAYIAIJKZSYDNO-LBPRGKRZSA-N 288.355 0.896 0 40 CCAB CCOc1ccc(OCC(=O)N2CCNC(=O)C2)cc1 23418524 AYSJAEUSSUPCMK-UHFFFAOYSA-N 278.308 0.423 0 40 CCAB Cc1ccc(NC(=O)NN2C(=O)NC(=O)C2=O)cc1 239563192 XKWXSHIASWKRST-UHFFFAOYSA-N 262.225 0.110 0 40 CCAB CN(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@H]1O 257338039 YVNNXKWBKHJXSW-ZIAGYGMSSA-N 274.364 0.852 0 40 CCAB COCCNC(=O)C(=O)NCC1(c2cccs2)CC1 22682636 QSDWCTCODRJNMS-UHFFFAOYSA-N 282.365 0.659 0 40 CCAB O=C(NCc1n[nH]c(=O)c2ccccc12)c1ccc(=O)[nH]c1 44059465 ZHIMZDFZHNESNU-UHFFFAOYSA-N 296.286 0.541 0 40 CCAB O=C(NCc1cccs1)C(=O)NC[C@@]1(O)C=CCCC1 606440376 HVORRAIAMIVQNS-CQSZACIVSA-N 294.376 0.952 0 40 CCAB Cc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)n1 40489041 SHJFYEYXENVBGM-SECBINFHSA-N 254.311 0.763 0 40 CCAB COCCn1cnnc1SCC(=O)NCC(F)(F)F 40456810 GGBJQNLPFHDSMP-UHFFFAOYSA-N 298.290 0.695 0 40 CCAB CC[C@@H](CNS(=O)(=O)c1cnn(C)c1)N1CCCC1 40528112 BQPUZXZJOAWBNQ-NSHDSACASA-N 286.401 0.573 0 40 CCAB NC(=O)C[C@@H](N)C(=O)Nc1ccc2ccccc2c1 57189 LMENXDIQSZMBBL-GFCCVEGCSA-N 257.293 0.981 0 40 CCAB Cc1c(Br)cnn1CC(=O)N1CCOCC1 2778544 WJKFKQCGCPRJGY-UHFFFAOYSA-N 288.145 0.813 0 40 CCAB O=C1NC(=O)C2=Cc3cc(Cl)ccc3O[C@]2(O)N1 3013273 IFYGMJFMXPCNAC-NSHDSACASA-N 266.640 0.601 0 40 CCAB CCN(CC)C(=O)C(=O)NCc1ccc2c(c1)OCO2 4476046 QYFVWZLFPGNABM-UHFFFAOYSA-N 278.308 0.900 0 40 CCAB CCN1C[C@@H](C(=O)NCCc2csc(C)n2)CC1=O 46329192 KKDOTFKTEARWSC-JTQLQIEISA-N 281.381 0.979 0 40 CCAB COCCCN1C(=O)/C(=C/c2cn(C)nc2C)NC1=S 2776698 KOEFAMSUDPPEMT-XFFZJAGNSA-N 294.380 0.823 0 40 CCAB CC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 798123 QYKLOMXQPNVPCC-UHFFFAOYSA-N 288.413 0.917 0 40 CCAB O=S1(=O)C[C@@H](S(=O)(=O)O)[C@H](c2ccccc2)C1 23549955 ZDOFXVZCQRHKKZ-VHSXEESVSA-N 276.335 0.455 0 40 CCAB [O-][n+]1cnc(I)c2[nH]cnc21 100257351 LHCOWRYIZIFARV-UHFFFAOYSA-N 262.010 0.196 0 40 CCAB COCCNc1ccc(S(=O)(=O)N2CCCC2)cn1 23625261 ZXGQJSAKSWCZFQ-UHFFFAOYSA-N 285.369 0.924 0 40 CCAB C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 1638004 WUGMRIBZSVSJNP-PRHODGIISA-N 275.308 0.627 0 40 CCAB endogenous,in-man CNC(=O)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 57935789 UPOFZUUJJNKTHC-UHFFFAOYSA-N 286.295 0.360 0 40 CCAB CC[C@@H](C)NC(=O)CN1CCN(Cc2nc(C)no2)CC1 44743748 DZPRSIQEEGBZTE-LLVKDONJSA-N 295.387 0.410 0 40 CCAB CC[C@H]1CN(C(=O)c2ccc(=O)n(CCOC)n2)CCO1 44864359 ZJWISPSZYYLBPA-NSHDSACASA-N 295.339 0.141 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccc3c(c2)OCCO3)CN1 47718640 UYJBBOXMTQUEPT-LLVKDONJSA-N 290.319 0.600 0 40 CCAB CC[C@H](C)NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 12764037 ZAHPZPKCXDFCTK-QMMMGPOBSA-N 290.323 0.161 0 40 CCAB COC(=O)CCNS(=O)(=O)c1ccc(OC)cc1 12907488 QFGCDQDJCMRTKR-UHFFFAOYSA-N 273.310 0.537 0 40 CCAB NC1=Nc2nc3ccccc3n2[C@H](c2csnn2)N1 48622115 RICCGBDHWWJRNZ-SECBINFHSA-N 271.309 0.984 0 40 CCAB CC(=O)N1CCC(C(=O)N[C@@H](C)[C@@H]2CCCO2)CC1 13322249 XLKNVMXUNXWSMY-GWCFXTLKSA-N 268.357 0.929 0 40 CCAB O=c1[nH]c(NCCCO)nnc1Cc1ccc(F)cc1 5154566 FUVNVVRLGHNZPP-UHFFFAOYSA-N 278.287 0.689 0 40 CCAB Nc1cc(=O)[nH]c(=O)n1CCc1c[nH]c2ccccc12 8733315 HRKSCMPJNSLMJK-UHFFFAOYSA-N 270.292 0.843 0 40 CCAB biogenic C[C@H](CNC(=O)c1nn(C)c(=O)c2ccccc12)N(C)C 65449477 LLQLSWQPVMIBEJ-SNVBAGLBSA-N 288.351 0.613 0 40 CCAB COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O 4533847 MMHTXEATDNFMMY-WBIUFABUSA-N 292.287 0.839 0 40 CCAB biogenic,in-vitro COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(C)nc1C 6527423 KEPQJYKDTBDUKU-SNVBAGLBSA-N 280.353 0.694 0 40 CCAB CN(Cc1nccn1C)C(=O)NC[C@H]1CCCO1 92760072 CKRSHQLDRZEGIZ-SNVBAGLBSA-N 252.318 0.741 0 40 CCAB CN1CCN(C(=O)[C@@H]2COCCO2)C2(CCCCC2)C1 80941335 UUJKYMOTEOPWQW-ZDUSSCGKSA-N 282.384 0.879 0 40 CCAB CS(=O)(=O)c1cccc(C(=O)NCCCN)c1 19439880 HQNAYNYXJPSTMO-UHFFFAOYSA-N 256.327 0.169 0 40 CCAB COc1ccc(O)c(C(=O)N2CCO[C@@H](CC(=O)O)C2)c1 91293576 NDJCLVMLSHKOOM-JTQLQIEISA-N 295.291 0.717 0 40 CCAB CN(C)C(=O)CN1CCCN(C[C@H](O)C(F)(F)F)CC1 97377664 AGJOGAZYWZHZLF-JTQLQIEISA-N 297.321 0.006 0 40 CCAB COc1ccc([C@@H]2C[C@@H]2NC(=O)[C@@H]2CNC(=O)N2)cc1 89439076 UEDLFNIFVLRAMO-SRVKXCTJSA-N 275.308 0.349 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(N)C(=O)O)cc1 217992016 MENMMGLXEVONCU-KOLCDFICSA-N 255.295 0.323 0 40 CCAB COC[C@](C)(O)CNC(=O)C(=O)Nc1ccccc1 70643948 HFPIXLVXTHBGLI-CYBMUJFWSA-N 266.297 0.139 0 40 CCAB CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1 34781690 QPICREIKPLHRKG-JTQLQIEISA-N 250.298 0.464 0 40 CCAB biogenic CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1 218402866 IWSPNPHDONFCQO-DYEKYZERSA-N 298.360 0.823 0 40 CCAB CNC(=O)c1cccc(NC(=O)c2nonc2C)c1 72264869 CXQXFLXGJONRBU-UHFFFAOYSA-N 260.253 0.990 0 40 CCAB O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)[C@@H]1CCOC1 225802550 QDWGFTOKRSKVLS-SECBINFHSA-N 290.279 0.078 0 40 CCAB O=C1NC(=O)[C@]2(CCN(C(=O)OCc3ccccc3)C2)N1 84796631 SOYOOVPEOFHGHZ-CQSZACIVSA-N 289.291 0.607 0 40 CCAB O=c1c2c([nH]n1[C@H]1CCS(=O)(=O)C1)CCCC2 42403697 GZBNWNLCHJNUAL-QMMMGPOBSA-N 256.327 0.415 0 40 CCAB CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCCC1)C2 514290337 XLZSIHGIZSQQAX-LSDHHAIUSA-N 293.411 0.281 0 40 CCAB biogenic,in-vitro O=C(Cc1c[nH]c2ccccc12)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468497 YIULDQHCSIOHLO-SLEUVZQESA-N 288.347 0.958 0 40 CCAB Cn1cnc(=O)n1[C@@H]1CCCN(CC(C)(C)C)C1=O 333253701 DWQGEQGFKSAKOX-SNVBAGLBSA-N 266.345 0.791 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(F)cc1 96525233 KLDVCIRPTLFFQT-MNOVXSKESA-N 261.318 0.621 0 40 CCAB N[C@H]1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1 96516714 FFZTVNNKYNIVSB-LURJTMIESA-N 262.235 0.716 0 40 CCAB COC(=O)CCN1CCN(C(=O)c2ccco2)[C@H](C)C1 96491189 KMXAALJQVVQNBO-LLVKDONJSA-N 280.324 0.989 0 40 CCAB CNC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCC=CO2)C1 95993649 FEKLBNJPEZSUJY-MNOVXSKESA-N 252.314 0.664 0 40 CCAB COc1ccc(C2=N[C@@]3(CCNC3)N(C)C2=O)cc1 96516456 DQXQBFNPEUDRSG-AWEZNQCLSA-N 259.309 0.646 0 40 CCAB CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1 96187230 OPVSSURGUFJXCH-MGPQQGTHSA-N 292.383 0.630 0 40 CCAB CN(C)C(=O)[C@@H]1CCC2(CCN(S(C)(=O)=O)CC2)O1 96109920 NRLMQDZBPVSLBK-JTQLQIEISA-N 290.385 0.048 0 40 CCAB C1CO[C@H](CN2CCO[C@H]3CN(CC4CC4)C[C@H]32)C1 96054350 XRNBKJQYVMEDPQ-ZNMIVQPWSA-N 266.385 0.960 0 40 CCAB CC(C)[C@H](NC(=O)CN(C)CC(N)=O)c1cccs1 51826892 PYJZQCXLLFKXJI-ZDUSSCGKSA-N 283.397 0.979 0 40 CCAB CNC(=O)C1(C)CCN(C(=O)c2cnccn2)CC1 257265714 LZZPFAAZCGMXEK-UHFFFAOYSA-N 262.313 0.465 0 40 CCAB C[C@@]1(C(=O)Nc2cccnc2)CN(S(C)(=O)=O)CCO1 257258497 KUHCIJCSQZRNBW-LBPRGKRZSA-N 299.352 0.071 0 40 CCAB CN1C[C@H](CO)CC12CN(C(=O)[C@H]1CCCS1)C2 585093768 FAMQIXYKJSGHSV-GHMZBOCLSA-N 270.398 0.407 0 40 CCAB COc1ccc(CNC(=O)CN2CCC[C@@H]2CO)cc1 69599818 XWGKDJZJEPAVFI-CYBMUJFWSA-N 278.352 0.768 0 40 CCAB COCc1nsc(N2CCN(C(=O)C3CC3)CC2)n1 576413247 HDQVWYSBZAWNJS-UHFFFAOYSA-N 282.369 0.743 0 40 CCAB CCCN(CCO)CC(=O)N[C@H](C(=O)OC)[C@H](C)CC 106819411 NTBXNJVQSDTMML-YPMHNXCESA-N 288.388 0.395 0 40 CCAB CCc1cc(C(=O)O)nn1[C@H]1CCS(=O)(=O)C1 11802015 KOPDWTMKDXSJDQ-QMMMGPOBSA-N 258.299 0.503 0 40 CCAB COCn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CCC3 19962332 OLZNXBSUVLULNZ-UHFFFAOYSA-N 289.291 0.218 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 4504502 RGRJYZJOCGIDHS-JTQLQIEISA-N 299.348 0.621 0 40 CCAB O=C(c1ccccc1Cl)N1CC(N2C(=O)CNC2=O)C1 244947558 DMBYPVFXXFTINH-UHFFFAOYSA-N 293.710 0.716 0 40 CCAB Cc1cccc(O[C@H](C)C(=O)N2CCNC(=O)C2)c1 23418760 BTSRVQXEOUNEIV-LLVKDONJSA-N 262.309 0.721 0 40 CCAB Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)C4CC4)C[C@H]3O2)n1 2055772105 WWOYNRRIFWBXOP-SDDRHHMPSA-N 277.324 0.946 0 40 CCAB CO[C@@H](CCSC)CNS(=O)(=O)C1CC1 1775968024 JLIPUEQTHCOHJV-QMMMGPOBSA-N 253.389 0.836 0 40 CCAB CCC(CC)C(=O)NC[C@@]1(OCCO)CCOC1 617715050 VKKDAAFKHOIION-ZDUSSCGKSA-N 259.346 0.707 0 40 CCAB N[C@H](CC1=CS(=O)(=O)c2ccccc21)C(=O)O 1742450 GLRBRIJNUUFMIE-SECBINFHSA-N 253.279 0.617 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cscn2)[C@@H]2CCO[C@H]12 108526034 SJFTVLODHIJBJP-FXBDTBDDSA-N 281.337 0.119 0 40 CCAB O=C(CN1C(=O)CSC1=O)NCc1ccco1 8391210 QXHQSWBJQPBWSV-UHFFFAOYSA-N 254.267 0.591 0 40 CCAB O=S(=O)(NCc1ccccn1)c1ncnc2[nH]cnc12 8616066 YUURXCUDXYJZDE-UHFFFAOYSA-N 290.308 0.226 0 40 CCAB Cn1c(=O)c2cnc(N3CCCCC3)nc2n(C)c1=O 519696 DRAHDDYVQQQIPZ-UHFFFAOYSA-N 275.312 0.018 0 40 CCAB biogenic CC1CCN([C@@H](CNC(=O)Cn2cnnn2)C(C)C)CC1 41945625 KHCMNSQHVDOSTD-ZDUSSCGKSA-N 294.403 0.546 0 40 CCAB COCc1cc(=O)[nH]c(N2CCC(C(=O)O)CC2)n1 57329823 HJMBUZFDXHPHTE-UHFFFAOYSA-N 267.285 0.217 0 40 CCAB C[C@H]1CCCC[C@@H]1N1CNc2c(c(=O)n(C)c(=O)n2C)C1 987319 YQUBWNWWAJRGSY-JQWIXIFHSA-N 292.383 0.848 0 40 CCAB CC(C)=CC(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 108528790 MPZPNMPMVREFCE-UHFFFAOYSA-N 286.397 0.883 0 40 CCAB NC(=O)[C@@H]1CCN(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)C1 107333971 ZGIRASOYFOGIHQ-MMWGEVLESA-N 267.398 0.857 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@H]1C[C@H](O)[C@H]2OC[C@H]1O2 103522132 ZZHVKCJVSZPUAH-DYNIEEOBSA-N 275.260 0.157 0 40 CCAB CNC(=O)CCNC(=O)c1ccc(C)c(OC)c1 57984907 AAXQFCJKODQPRB-UHFFFAOYSA-N 250.298 0.870 0 40 CCAB COC(=O)c1nc(NC(=O)CCc2c(C)noc2C)n[nH]1 44910136 POWVCNUQYUBXJQ-UHFFFAOYSA-N 293.283 0.767 0 40 CCAB CN(C)CCCNCCCNC(=O)c1ccccn1 2235577 ZNYTXVCMDSUCAP-UHFFFAOYSA-N 264.373 0.743 0 40 CCAB CC(=O)NCCNC(=O)[C@H](C)OCc1ccccc1 48079870 DWXJNBOOLAYONH-NSHDSACASA-N 264.325 0.844 0 40 CCAB CCCCN(C)S(=O)(=O)N1CC[C@H](C(=O)O)C1 62119968 ZKTUSAPUUVNSCZ-VIFPVBQESA-N 264.347 0.370 0 40 CCAB CN(Cc1ccccc1)S(=O)(=O)N1CCC[C@H]1C(N)=O 36420501 BDSCYFTWZOKBMB-LBPRGKRZSA-N 297.380 0.313 0 40 CCAB O=C(NC[C@H](O)COc1ccccc1)Nc1cn[nH]c1 48236031 YOTFMOBHRDRBIK-NSHDSACASA-N 276.296 0.971 0 40 CCAB C[C@@H](CNC(=O)Cn1cccn1)N1C[C@@H](C)O[C@H](C)C1 48264853 PHHCVSHZNKVPAV-YNEHKIRRSA-N 280.372 0.497 0 40 CCAB CCCCNC(=O)CSc1nc(N)cc(N)n1 3605697 FUZVROAZXLATIQ-UHFFFAOYSA-N 255.347 0.649 0 40 CCAB CC(C)OCc1cccc(CNC(=O)Cn2cnnn2)c1 49154433 MUOIKQAEKGFERT-UHFFFAOYSA-N 289.339 0.915 0 40 CCAB CCOC(=O)Cn1nc(C)n(-c2ccc(OC)cc2)c1=O 4089130 JANQWABAPTYGRN-UHFFFAOYSA-N 291.307 0.914 0 40 CCAB COc1cc(-c2n[nH]c(=O)n2CCC(=O)O)ccc1O 65372169 QCNNAOCWASWRHB-UHFFFAOYSA-N 279.252 0.427 0 40 CCAB CCN(CC)S(=O)(=O)N[C@H](C)[C@H]1CCCO1 65592161 BHZQTAAKBLVMMP-NXEZZACHSA-N 250.364 0.730 0 40 CCAB CN(CC(=O)Nc1nncs1)Cc1cnn(C)c1 14191777 LFWRVJJFNMPMLP-UHFFFAOYSA-N 266.330 0.342 0 40 CCAB CCn1nnc2cc(C(=O)OCC(=O)N(C)C)ccc21 5804997 PJCVNOQINBOKAA-UHFFFAOYSA-N 276.296 0.696 0 40 CCAB Cc1[nH]cnc1CN(C)C[C@H](C)N1CCOCC1 67774829 WQHMIBROFLWQQH-NSHDSACASA-N 252.362 0.871 0 40 CCAB O=S(=O)(N1CCCCC1)N1CC[C@]2(CCOC2)C1 96462494 HNYGLBXQAVNYBZ-LBPRGKRZSA-N 274.386 0.830 0 40 CCAB C[C@@H](CS(=O)(=O)c1ccccc1N)N1CCOCC1 19991325 OHCIQKJJTLRBML-NSHDSACASA-N 284.381 0.763 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)COc2cccnc2)CC1 72269902 BDINWFOPQCMICJ-CYBMUJFWSA-N 293.367 0.376 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)CCn3ccnc3)CCO2)n1 76045744 JMGXZNFEBDFJNS-NSHDSACASA-N 290.327 0.300 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)c3cnc[nH]3)CCO2)n1 76044749 KYLHRJVQEHNTSU-VIFPVBQESA-N 262.273 0.050 0 40 CCAB CC(C)(C)NC(=O)CCN1CC[C@@H](CN2CCOCC2)C1 78876615 JBBSKRLKXKTRKB-CQSZACIVSA-N 297.443 0.945 0 40 CCAB COCCNC(=O)C[C@@H](NCc1ccccc1)C(=O)O 408729338 DQTRXBZBRMNTMX-GFCCVEGCSA-N 280.324 0.382 0 40 CCAB CN(C)c1ccc([C@H]2CN(CCO)CCO2)nc1 72381351 NSLJXGRFTBQDQM-CYBMUJFWSA-N 251.330 0.513 0 40 CCAB CN1C[C@H](C(=O)N2CCC(c3ncc[nH]3)CC2)NC1=O 72475297 PLAZPEVQYCPLAH-SNVBAGLBSA-N 277.328 0.139 0 40 CCAB Nc1cc(S(=O)(=O)NCCCO)ccc1Cl 37383010 MFEKIEBQBAIWJD-UHFFFAOYSA-N 264.734 0.583 0 40 CCAB CCOc1ccc([C@@H]2NC(=S)N=C(N)N2)cc1 34926950 ZVTUFKMQGYHCHC-VIFPVBQESA-N 250.327 0.876 0 40 CCAB Cc1cc2c(cnc3ncnn32)c(=O)n1NC(=O)C(C)C 38784030 FXWMHLKYZLRXML-UHFFFAOYSA-N 286.295 0.474 0 40 CCAB CS(=O)(=O)N1CC(C(=O)Nc2ccc3c(c2)OCO3)C1 70817579 LGOPUHBENBWZSP-UHFFFAOYSA-N 298.320 0.245 0 40 CCAB Cn1c(CN2CCO[C@@](C)(C(N)=O)C2)nc2ccccc21 72379536 YETOEHPZPIBYES-OAHLLOKOSA-N 288.351 0.650 0 40 CCAB CCOC(=O)C1(C(=O)OCC)CC[C@H](O)CS1 225800008 NTPKKUXBLVXXDL-QMMMGPOBSA-N 262.327 0.739 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@@H]2C)cn1 195580324 LDEVMYCEDGRDBU-OIBJUYFYSA-N 254.311 0.851 0 40 CCAB C[C@@H](O)[C@H](NC(=O)N1CCc2ccccc21)C(=O)O 40551530 GEZGJOKHOLHGJG-KCJUWKMLSA-N 264.281 0.593 0 40 CCAB COC[C@H](C)S(=O)(=O)NC[C@@H]1CCN(C2CC2)C1 96427684 SUTCERIFXUAJCP-QWRGUYRKSA-N 276.402 0.425 0 40 CCAB CO[C@@H]1C[C@H]2CN(C(=O)c3ccno3)CCN2C1 96249527 ULDRJXLKRLOSRG-VHSXEESVSA-N 251.286 0.220 0 40 CCAB CCN1CC(=O)NC[C@]12CCN(C(=O)c1ccco1)C2 96238263 GIZDKYXXIXEYRT-AWEZNQCLSA-N 277.324 0.316 0 40 CCAB Cn1nc(CCC(=O)Nc2nccs2)ccc1=O 96123948 UACCWXBZGYQZBJ-UHFFFAOYSA-N 264.310 0.808 0 40 CCAB O=C(NC[C@@H]1C[C@H]2C=C[C@H]1CC2)N1CC[C@H](O)[C@H](CO)C1 333674738 DGFUJBIGOHFIMC-YTFOTSKYSA-N 294.395 0.973 0 40 CCAB CN1CCN(C)C2(CCN(c3cccnc3)CC2)C1=O 96077119 WWAOIHMXIJUNDN-UHFFFAOYSA-N 274.368 0.824 0 40 CCAB COCC(=O)N1CC[C@@]2(CC(=O)N(c3cncnc3)C2)C1 96050852 HDTCXGGDZAHYDS-CQSZACIVSA-N 290.323 0.078 0 40 CCAB OCCc1cc([C@H]2CCN(c3ncccn3)C2)no1 257228791 FVFZOOWNIMNOCQ-JTQLQIEISA-N 260.297 0.993 0 40 CCAB Cn1cc(C(=O)N2CC[C@H](c3cc[nH]n3)C2)ccc1=O 257339981 ZEAOZPBPMZWGMT-JTQLQIEISA-N 272.308 0.738 0 40 CCAB O=C(c1ccncn1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257200315 ACVRNLIJKXAJCM-ZIAGYGMSSA-N 285.303 0.741 0 40 CCAB CC(=O)N1CCN(Cc2cccc(F)c2)C[C@H]1C(N)=O 257208395 BLZXOEVINVUVPJ-ZDUSSCGKSA-N 279.315 0.344 0 40 CCAB O=C(c1ccc(F)c(F)c1)N1CC(N2C(=O)CCC2=O)C1 253471052 ANMPFYNEKPGDTI-UHFFFAOYSA-N 294.257 0.938 0 40 CCAB CCCn1nccc1CNc1cc(C(N)=O)n(C)n1 256050480 FECNERQKIXHZHT-UHFFFAOYSA-N 262.317 0.738 0 40 CCAB O=c1/c(=C/Nc2ccccc2O)sc2ncnn12 618254543 DWHHLNODDANNOC-UITAMQMPSA-N 260.278 0.426 0 40 CCAB CO[C@@H](CNC(=O)c1cn(C)nn1)c1ccsc1 96120632 AVKVLPBQXMMBES-JTQLQIEISA-N 266.326 0.994 0 40 CCAB O=C(Cn1cccn1)NCc1ccnc(N2CCCC2=O)c1 575620873 WFPMKDXYYZXLNE-UHFFFAOYSA-N 299.334 0.721 0 40 CCAB Cc1cc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)ccc1F 585285278 NTZOBFKAIHCYLP-RTXFEEFZSA-N 283.299 0.232 0 40 CCAB Nc1nc(N)nc(CN2CCC[C@H](C(F)(F)F)C2)n1 14138072 RITOSSBXNGIIKX-LURJTMIESA-N 276.266 0.810 0 40 CCAB Cc1nccc(C(=O)NCCNC(=O)C(C)C)n1 58079602 UMXFYECGJBBYCT-UHFFFAOYSA-N 250.302 0.287 0 40 CCAB COc1cc(Cl)ccc1C(=O)N[C@H](C)C(N)=O 69419700 IQJYXKFKUWPEPO-ZCFIWIBFSA-N 256.689 0.952 0 40 CCAB CC[C@@H](C(=O)/N=c1/[nH]cc(C)[nH]1)N1CCCC1=O 95429561 KUFPXBLSJKITEV-VIFPVBQESA-N 250.302 0.480 0 40 CCAB c1cnn(C[C@@H]2CCCN2Cc2nnnn2C2CC2)c1 69780254 ODXJXIICUKYWHP-LBPRGKRZSA-N 273.344 0.869 0 40 CCAB CCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CNC(=O)C1 606301447 VABDGJWVVVNQKF-GFCCVEGCSA-N 272.301 0.333 0 40 CCAB Cc1ccc(N2CCn3c2nn(C)c(=O)c3=O)cc1 8849585 PJUSWQCADWDKSS-UHFFFAOYSA-N 258.281 0.402 0 40 CCAB O=C(C1CC1)N1CCC2(CC1)OC(=O)N1CCNC[C@@H]12 1549161932 QVWWMHPILJBNKY-LLVKDONJSA-N 279.340 0.182 0 40 CCAB COCCNC(=O)[C@H](C)NC(=O)Oc1ccccc1 228046363 CKGBGZJOPNRYDS-JTQLQIEISA-N 266.297 0.926 0 40 CCAB CNC(=O)N[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC 5124836 LSNXEDYXKIMDLH-BXKDBHETSA-N 276.296 0.038 0 40 CCAB OCCN1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 19364827 HIISXUTWLOGXFH-AWEZNQCLSA-N 298.358 0.175 0 40 CCAB O=C(NC1CC1)[C@H]1CN(Cc2cccnc2)CCO1 1889071916 HWDWTVFIYNMMIS-CYBMUJFWSA-N 261.325 0.561 0 40 CCAB O=C(N[C@H]1CCc2n[nH]c(=O)cc2C1)c1ccccn1 240178562 ZACQQNZNFTZKJB-JTQLQIEISA-N 270.292 0.452 0 40 CCAB CCOC(=O)C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC1=O 953019016 JKRZQCWWTMOYMN-VIFPVBQESA-N 299.323 0.945 0 40 CCAB CNC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1 22999684 URJBYHYQVZRQKH-UHFFFAOYSA-N 295.408 0.822 0 40 CCAB C[C@H](NC(=O)C(=O)NN1CCN(C)CC1)c1ccccc1 38681193 PDXRNXNLLYISAU-LBPRGKRZSA-N 290.367 0.142 0 40 CCAB O=C(CCc1nc(-c2ccccn2)no1)Nc1nc[nH]n1 30638588 LJDOZQPVTFIZNU-UHFFFAOYSA-N 285.267 0.821 0 40 CCAB O=C1CN(C(=O)c2cc3cc(F)ccc3[nH]2)CCN1 40496202 UAIQFIRKSREIEF-UHFFFAOYSA-N 261.256 0.879 0 40 CCAB COc1ccc(C(C)=O)cc1CS(=O)(=O)[C@@H](C)C(N)=O 40528630 ASXWQGUSWXRQRG-VIFPVBQESA-N 299.348 0.686 0 40 CCAB COc1ccccc1OCCNC(=O)c1nccnc1N 11239542 GWCCSPDVQZXEMV-UHFFFAOYSA-N 288.307 0.876 0 40 CCAB COc1cc(C(=O)NN2CC(=O)NC2=O)cc(OC)c1C 29018151 XRTPZZPWXQJGLH-UHFFFAOYSA-N 293.279 0.209 0 40 CCAB CC(C)[C@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O 1674926 HAQWTQZRCQINBZ-YUMQZZPRSA-N 260.290 0.504 0 40 CCAB CC(=O)Nc1cc(NC(C)=O)c(C(=O)O)cc1C(=O)O 3845123 UYDHRQVQOKWAAJ-UHFFFAOYSA-N 280.236 1.000 0 40 CCAB NC(=O)C(Sc1nccc2ccccc12)C(N)=O 6816903 WMGOYYISZBUFJA-UHFFFAOYSA-N 261.306 0.666 0 40 CCAB O=C1CN(CC(=O)Nc2ccc(Cl)cc2F)CCN1 2655975 JKIOHRIPRGPJJL-UHFFFAOYSA-N 285.706 0.849 0 40 CCAB CCS(=O)(=O)c1ccccc1C(=O)N1CCNC(=O)C1 21708131 IMGOFOPIOYLEBA-UHFFFAOYSA-N 296.348 0.052 0 40 CCAB O=C(NC[C@@H]1CCOC1)c1ccc(-n2cnnn2)cc1 41378614 RGBOZKPWCFVDPP-JTQLQIEISA-N 273.296 0.429 0 40 CCAB CC(C)(CNC(=O)c1ccc[nH]c1=O)N1CCOCC1 21911128 ADAHTPZBQMOXFR-UHFFFAOYSA-N 279.340 0.216 0 40 CCAB COc1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 9607284 ONJFZZPDTZQASQ-UHFFFAOYSA-N 276.252 0.716 0 40 CCAB CC(C)COc1nc2ccccc2c(=O)n1OCC(=O)O 542718 DGOLZBXWGAOCLW-UHFFFAOYSA-N 292.291 0.945 0 40 CCAB COCCNC(=O)[C@@H]1CC(c2ccccc2OC)=NO1 21778916 JGFOLFIKHXWUNX-ZDUSSCGKSA-N 278.308 0.951 0 40 CCAB C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)N1CCNC1=O 24515098 NBINYUPTUWLDMX-SECBINFHSA-N 291.307 0.810 0 40 CCAB COC[C@H](C)NS(=O)(=O)CCn1cnc2ccccc21 24701168 VBDZEKZDNITJBT-NSHDSACASA-N 297.380 0.991 0 40 CCAB CC(C)N1CCC(NC(=O)CN2CSCC2=O)CC1 47837873 KQINOCGYHLUDEK-UHFFFAOYSA-N 285.413 0.508 0 40 CCAB O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1 100926995 HBXBVPGYGGGNQS-PJGZEUCASA-N 273.288 0.164 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3C4C5[C@]6(CCC[C@]516)[C@H]2[C@@H]43 104284122 HZYORRWLOHIHCH-VQFHRSBSSA-N 257.293 0.120 0 40 CCAB CCS(=O)(=O)N1c2ccc(C(N)=O)cc2C[C@@H]1C 20448810 ZNYZOAHUXHBTML-QMMMGPOBSA-N 268.338 0.886 0 40 CCAB O=C(Nc1ncn(Cc2ccccn2)n1)c1ccc(O)nn1 58268238 IRZKMMCZZJPDRQ-UHFFFAOYSA-N 297.278 0.469 0 40 CCAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1ccco1 44911456 OLUBSPRZJGRCMK-STQMWFEESA-N 294.351 0.747 0 40 CCAB NC(=O)NC(=O)CSc1nncn1-c1ccccc1 3545818 QWBQPBAFXMJLTC-UHFFFAOYSA-N 277.309 0.554 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)NC2CC2)cc1 49126817 HGJHUKAHAFNTFM-UHFFFAOYSA-N 269.326 0.296 0 40 CCAB CCNS(=O)(=O)N(C)C[C@H]1COc2ccccc2O1 69598718 PGRMROOFXGBZEG-JTQLQIEISA-N 286.353 0.613 0 40 CCAB O=C1CS[C@]2(CCS(=O)(=O)C2)N1Cc1ccco1 5183753 CNRJVEBWLGSKNX-NSHDSACASA-N 287.362 0.870 0 40 CCAB COCCCNC(=O)C1CCN(c2ncccn2)CC1 4388843 IIMMVMGYYIHSCS-UHFFFAOYSA-N 278.356 0.846 0 40 CCAB CC(C)C(=O)OCC(=O)NC(=O)c1cccn1C 7975174 NFIYLQMYSVYOFR-UHFFFAOYSA-N 252.270 0.481 0 40 CCAB Cc1cccn2cc(C(=O)NC[C@@H]3CCNC[C@H]3O)nc12 72156148 IRSVSNUTRHLZER-WCQYABFASA-N 288.351 0.343 0 40 CCAB CN(C)C(=O)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 71793349 QOBPIPRIKPBRHT-ZDUSSCGKSA-N 290.367 0.512 0 40 CCAB COC[C@@H](O)CNc1cncc(-n2nc(C)cc2C)n1 96410283 WELKUEYDFYOCAD-NSHDSACASA-N 277.328 0.698 0 40 CCAB COC(=O)[C@H](NC(=O)Cc1ccc(F)cc1)[C@@H](C)O 97162846 BKBGIUKLFAQNAI-PRHODGIISA-N 269.272 0.407 0 40 CCAB Cc1nc(CN(C)[C@@H]2CCN([C@@H]3CCOC3=O)C2)no1 95402256 RHYAIMOYUQYIFK-GHMZBOCLSA-N 280.328 0.200 0 40 CCAB CCNC(=O)CN(c1ccccc1OC)S(C)(=O)=O 408906564 HJLXBMTWMLXMSA-UHFFFAOYSA-N 286.353 0.597 0 40 CCAB CCOC(=O)[C@@H]1NC(=O)CC12CN(C(=O)OC(C)(C)C)C2 95698569 HVOJRYNWIYULON-JTQLQIEISA-N 298.339 0.675 0 40 CCAB in-vitro O=C([C@@H]1CCOC1)N1CCN([C@@H]2CCC[C@H]2O)CC1 78788637 QWIAKYYSCRGSEY-JHJVBQTASA-N 268.357 0.081 0 40 CCAB CCCn1nc(C(=O)N2C[C@@H](C)[C@@H](N(C)C)C2)ccc1=O 78895565 YMOUOLAQYZTLKQ-YPMHNXCESA-N 292.383 0.675 0 40 CCAB CC(C)NC(=O)NC(=O)[C@@H](C)N[C@H](C)c1cn[nH]c1 95941507 NCRAIOFITSZWPM-RKDXNWHRSA-N 267.333 0.683 0 40 CCAB COC[C@@](C)(CCO)NC(=O)NC[C@@H]1CCCO1 79096018 RSSSPDWDSDJFQW-CMPLNLGQSA-N 260.334 0.252 0 40 CCAB C[C@H](NC(=O)NC1CCC(CN(C)C)CC1)C(=O)N(C)C 178636927 UXRRGJANAQZPFY-HIFPTAJRSA-N 298.431 0.883 0 40 CCAB Cn1nccc1C(=O)NCC(=O)NCCc1ccccc1 123646890 OATXFGCZCORVAG-UHFFFAOYSA-N 286.335 0.509 0 40 CCAB Cc1ccccc1N1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21 217412958 CDZUEGZSSWYEKI-KOLCDFICSA-N 266.322 0.690 0 40 CCAB c1cnc(C[C@@H]2COCCN(Cc3cnc[nH]3)C2)cn1 72388204 FWLYDIYEADAAIW-LBPRGKRZSA-N 273.340 0.891 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CN 218510298 CFJNUHLWRHXHON-MXWKQRLJSA-N 274.773 0.507 0 40 CCAB Nc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1 217413064 PHFHCZHBULNOSV-VHSXEESVSA-N 283.378 0.129 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)NC[C@@H]1CCCO1 44863289 DVNIACFASZKIDU-WDEREUQCSA-N 290.385 0.096 0 40 CCAB C[C@@H]1OCC[C@@H]1NC(=O)N1CC[C@H](CN(C)C)C1 130485498 MCFJXOFFQZTADB-TUAOUCFPSA-N 255.362 0.757 0 40 CCAB O=C(c1ccno1)N1CC[C@H](Oc2cccnn2)C1 225408312 WPFBIUWRIBAJHK-VIFPVBQESA-N 260.253 0.758 0 40 CCAB Cn1nccc1C(=O)N1CCC[C@@H](C(=O)NC2CC2)C1 226745621 OBYMHNSDMWUWGM-SNVBAGLBSA-N 276.340 0.551 0 40 CCAB CN(C[C@@H]1CCN(C)C1(C)C)C(=O)Cn1cccnc1=O 97655528 SWALKCZFDFDLCE-LBPRGKRZSA-N 292.383 0.432 0 40 CCAB CS(=O)(=O)N1CCO[C@H]2[C@@H](Oc3cccnc3)CC[C@@H]21 96042139 SURQWDBGFXLOSJ-RWMBFGLXSA-N 298.364 0.652 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cccc(F)c2O)[C@H]1O 257318586 VOOYNYQZOCZXQI-CKYFFXLPSA-N 269.272 0.799 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)CO 252515161 HRSUERBBNBWIPD-IJLUTSLNSA-N 273.329 0.416 0 40 CCAB O=C(O)c1ccc(=O)n([C@@H](Cc2c[nH]cn2)C(=O)O)c1 257285454 PHCZGWOWRAOOEY-VIFPVBQESA-N 277.236 0.138 0 40 CCAB CNC(=O)c1cnn2c(C3CCN(C)CC3)ccnc12 585180126 GQWWKYSKMOSPHX-UHFFFAOYSA-N 273.340 0.898 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)CC[C@@H]2CCCO2)[C@@H]1O 585286110 JGWFNTVQUOGNIT-SFTQSGBHSA-N 287.356 0.179 0 40 CCAB COc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1F 49030133 IRZIQOFQBGVFIJ-UHFFFAOYSA-N 289.328 0.885 0 40 CCAB Cc1cc(=O)[nH]c(SCC(=O)NC[C@@H]2CCCO2)n1 12312308 PMCCASHKBXNXPX-VIFPVBQESA-N 283.353 0.466 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)NC[C@@H]2CCCO2)n1 12357984 CGLYCXVOSPVYEH-ZETCQYMHSA-N 253.258 0.027 0 40 CCAB CNS(=O)(=O)c1ccc(NCCOC)c(C(=O)O)c1 13276679 GWQHFQLDMMWTBM-UHFFFAOYSA-N 288.325 0.351 0 40 CCAB CCc1noc(C)c1C(=O)N[C@@H](C)Cn1cncn1 19521264 TXWWHQLCPAZVTL-QMMMGPOBSA-N 263.301 0.955 0 40 CCAB CC[C@H]1CN(Cn2nnc3ccccc3c2=O)CCO1 13008217 MUFVHSODNGZRTO-NSHDSACASA-N 274.324 0.860 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 20294897 YUNPGZZUSXYBBD-VXGBXAGGSA-N 261.325 0.553 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)c1ccco1 240067941 SECPWIQXYWHZQE-UHFFFAOYSA-N 259.225 0.353 0 40 CCAB COC(CNC(=O)c1cccnc1O[C@H]1CCOC1)OC 253398065 GLGITSPUMFFHGR-JTQLQIEISA-N 296.323 0.598 0 40 CCAB COc1cc([C@@H]2ON=C(C(N)=O)[C@H]2C)cc2c1OCO2 15081295 UMNZRMMMUWQLSF-KSBSHMNSSA-N 278.264 0.973 0 40 CCAB CC1(C)NC(=O)N(C[C@H](O)COCc2ccccc2)C1=O 48537 LZIDCLUHNJNNNV-LBPRGKRZSA-N 292.335 0.895 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2cccnc2)C1 40554875 QRVADIHIGXODFJ-LLVKDONJSA-N 298.368 0.627 0 40 CCAB O=S(=O)(NC[C@@H]1CCOC1)c1ccc2c(c1)CCO2 45743399 YJMNQZCHTHSDSF-JTQLQIEISA-N 283.349 0.936 0 40 CCAB CC(C)(CN1C(=O)c2ccccc2C1=O)[C@@H](O)C(=O)O 360738 GZASPPHJEGHFNI-JTQLQIEISA-N 277.276 0.754 0 40 CCAB COCCNC(=O)Cn1nnc(-c2ccc(C)cc2)n1 4213660 DTQCPSNDQUMQNE-UHFFFAOYSA-N 275.312 0.411 0 40 CCAB Cc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1C 4587528 VFSWYCIABRLYJU-LOWDOPEQSA-N 253.298 0.154 0 40 CCAB C[C@@H](C(=O)NC[C@@H](C)N1CCOCC1)n1cccn1 46268381 OWDNASBBKFKZEW-NEPJUHHUSA-N 266.345 0.281 0 40 CCAB COc1ccccc1NC(=O)CN1CCNC1=S 8496149 GXCAZODCIIQMOM-UHFFFAOYSA-N 265.338 0.824 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 22176353 VJRWGBYOEDUCSR-KOLCDFICSA-N 267.256 0.415 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 33448377 GRXWBQWGLLHVTI-ZYHUDNBSSA-N 294.351 0.853 0 40 CCAB CN1CCN(C(=O)c2nc(O)c3ccccc3n2)CC1 22467920 YUSRJEQLYSEIHK-UHFFFAOYSA-N 272.308 0.723 0 40 CCAB CC(=O)N1CCN(C(=O)[C@H]2CCC[C@@H](N)C2)CC1 55086269 QKBWILWORKCPHF-NWDGAFQWSA-N 253.346 0.195 0 40 CCAB Cc1cc(C)n(CCNC(=O)c2cc(C)n(C)n2)n1 28573857 RWAINOMESHLGNM-UHFFFAOYSA-N 261.329 0.972 0 40 CCAB CCn1ccc([C@@H](C)NC(=O)c2nc3ncccn3n2)n1 2808902 XAAKWDHFKZGELR-SECBINFHSA-N 285.311 0.832 0 40 CCAB CCNC(=O)c1ccc(CNS(C)(=O)=O)cc1 56061536 YWRRFLHOEXDWKX-UHFFFAOYSA-N 256.327 0.486 0 40 CCAB COc1ccc([C@H](C)NC(=O)Cn2cnnn2)c(OC)c1 44909399 DJOBNSXEYSIQHE-VIFPVBQESA-N 291.311 0.568 0 40 CCAB C[C@H](NC(=O)c1ccc(-n2cnnn2)cc1)[C@H]1CCCO1 27867143 HIGXZEZJNOTACY-GXFFZTMASA-N 287.323 0.960 0 40 CCAB Cc1cnn(C[C@H](C)NC[C@@H](O)Cn2cccn2)c1 69571472 OMMOVRNJHIHSOH-QWHCGFSZSA-N 263.345 0.427 0 40 CCAB Cc1ccc(CNC(=O)CCNS(C)(=O)=O)cc1 49082747 XAWFROPYRWBFPG-UHFFFAOYSA-N 270.354 0.551 0 40 CCAB CS[C@@H](C)C(=O)N1CCN(CC(C)(C)O)CC1 69947247 XKWPRGAMIZLKPL-JTQLQIEISA-N 260.403 0.653 0 40 CCAB O=C(NCc1ccccn1)[C@@]12CCO[C@@H]1CCNC2 306122979 ABIBRWJHSRZQSN-TZMCWYRMSA-N 261.325 0.466 0 40 CCAB COC[C@@H](C)N(C)C(=O)Cn1cnc2ccccc2c1=O 65614816 BJYABXNPBBFAKD-LLVKDONJSA-N 289.335 0.890 0 40 CCAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(N)=O)C2=O 6940778 LFYGCWFAEHNSJA-ISVAXAHUSA-N 267.329 0.609 0 40 CCAB Cn1cc(C(=O)OCc2nc(N)nc(N)n2)c2ccccc21 7073731 VZVVACDCLAPYTM-UHFFFAOYSA-N 298.306 0.885 0 40 CCAB C[C@]1(c2ccccc2)CC(=O)N(C[C@@H](O)CO)C1=O 90281756 FNPAJTRANJRJFW-BXUZGUMPSA-N 263.293 0.056 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)CC[C@H]2CCCO2)CCO1 91293068 AQMFUQIKOLVPOB-GHMZBOCLSA-N 271.313 0.648 0 40 CCAB CN(CCN1CCCC1=O)CC1CCN(CCO)CC1 70010941 OAVITVQXYJVBNZ-UHFFFAOYSA-N 283.416 0.245 0 40 CCAB CC(C)[C@H]1NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 9482444 PTFCFPOXPZMCOH-SSDOTTSWSA-N 281.234 0.241 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H]2Cn2cccn2)cc1=O 71866417 DAZKHCLYLSVDLN-CYBMUJFWSA-N 286.335 0.887 0 40 CCAB O=C(CN1CCC[C@H]1CCCO)NCc1ccccn1 71904883 UGQNMZJWLGXOAY-AWEZNQCLSA-N 277.368 0.935 0 40 CCAB Cc1ncc(S(=O)(=O)Nc2nc3ccccn3n2)[nH]1 97098475 MSBSBBOVKBNYSD-UHFFFAOYSA-N 278.297 0.562 0 40 CCAB O=C(Nc1ccc2c(c1)OCO2)N1C[C@H](O)C[C@@H]1CO 95445346 DTZBYKNMMOVDHP-NXEZZACHSA-N 280.280 0.375 0 40 CCAB NC(=O)c1cc([C@H]2CCCN(Cc3ncc[nH]3)C2)n[nH]1 95402717 KTIONNBCWTZHTP-VIFPVBQESA-N 274.328 0.611 0 40 CCAB CCN1CCCC[C@H]1C(=O)N1CCN(C(=O)OC)CC1 78499323 KBHXYPVHYAUWMM-LBPRGKRZSA-N 283.372 0.771 0 40 CCAB O=C(Cn1cnnn1)N1CCO[C@@H](c2ccccc2)C1 78629296 ZNODGJLBUZUOIQ-GFCCVEGCSA-N 273.296 0.273 0 40 CCAB CCc1nc([C@@H]2CCCN2CCS(N)(=O)=O)no1 78869628 SCUCVVSXWOUIQP-QMMMGPOBSA-N 274.346 0.057 0 40 CCAB NS(=O)(=O)Cc1cccc(NC(=O)[C@H]2CCCO2)c1 95956787 VZXIBXIZWRLNRG-LLVKDONJSA-N 284.337 0.593 0 40 CCAB COCCN1CCC(CNC(=O)c2cc(C)n[nH]2)CC1 89568627 CKZKTYKPTQWSER-UHFFFAOYSA-N 280.372 0.806 0 40 CCAB O=C1CN(S(=O)(=O)c2cccc3ccccc23)CCN1 176634818 UFVLTLLEZPWGJM-UHFFFAOYSA-N 290.344 0.960 0 40 CCAB NC(=O)NC(=O)CNc1ccc(OC(F)F)cc1 34938114 GGPJVOGOFNRDMV-UHFFFAOYSA-N 259.212 0.895 0 40 CCAB OCCNC(=S)Nc1ccc2snnc2c1 409002084 SJFIFPPIRFRJMD-UHFFFAOYSA-N 254.340 0.970 0 40 CCAB CN1C[C@@H](NC(=O)c2ccc3nsnc3c2)CC1=O 75158386 DPDMXBKBQVTLNT-QMMMGPOBSA-N 276.321 0.652 0 40 CCAB CCCN1CCN(CCCS(C)(=O)=O)C(C)(C)C1=O 187849929 UOTCEWPBIRJHCT-UHFFFAOYSA-N 290.429 0.754 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C1(CO)CO 218351092 UOYVWLHGHNNNTM-CHWSQXEVSA-N 284.377 0.867 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3O)[C@H]2C1 217415281 GVLKYQXLIOABSH-APPZFPTMSA-N 284.362 0.252 0 40 CCAB CNC(=O)C(=O)NC[C@H](O)c1ccc(C(F)(F)F)cc1 70640169 KNJVPRJJSNCIQH-VIFPVBQESA-N 290.241 0.601 0 40 CCAB COCCNC(=O)C(=O)NCc1cc(C)oc1C 70640459 FEHDFBSISLNIQF-UHFFFAOYSA-N 254.286 0.275 0 40 CCAB CC(=O)N(C1CC1)C1CCN(C(=O)[C@H](C)N)CC1 79417782 UWHDJABMMBCSAP-VIFPVBQESA-N 253.346 0.336 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2cccnc2)CCO1 72355822 OMHQQJRYHGSZMZ-ZDUSSCGKSA-N 263.297 0.059 0 40 CCAB COC(=O)CCNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 32990616 OZPJTWONIBZOHA-JTQLQIEISA-N 294.307 0.307 0 40 CCAB COC(=O)c1ncn(CC(=O)N(C)Cc2ccsc2)n1 78995436 PJZZHQYEXZJQSC-UHFFFAOYSA-N 294.336 0.785 0 40 CCAB CCOC(=O)NC(=N)S[C@@H]1CCS(=O)(=O)C1 217387854 QSXXKJOZDWIXTB-ZCFIWIBFSA-N 266.344 0.588 0 40 CCAB Cc1nn(C)c(C)c1NC(=O)C(=O)NCc1ccncc1 40266988 GKBIPAJNTUESSG-UHFFFAOYSA-N 287.323 0.687 0 40 CCAB C[C@H]1CC[C@@H](C)N1C(=O)C(=O)Nc1cnn(C)c1 134334112 IKRYNHOTMJRGBV-DTORHVGOSA-N 250.302 0.758 0 40 CCAB COC[C@@H](C)NC(=O)c1nnn(-c2ccc(OC)cc2)n1 75163455 QHPIPAGPQXABHF-SECBINFHSA-N 291.311 0.436 0 40 CCAB COc1ccc(-n2nnc(C(=O)Nc3ccon3)n2)cc1 75163488 YEHJBGDMBOUXET-UHFFFAOYSA-N 286.251 0.911 0 40 CCAB CN(C)[C@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1cccs1 47718280 NWWWWEXJCCISTC-GHMZBOCLSA-N 295.408 0.993 0 40 CCAB C[C@@H]1C[C@H](NS(N)(=O)=O)CCN1Cc1ccccc1 80275871 UDNYGHPUBAXJLE-DGCLKSJQSA-N 283.397 0.833 0 40 CCAB Cn1ccnc1N1CCN(C(=O)[C@H]2CCCOC2)CC1 96436900 OFERWNRFSWISJF-LBPRGKRZSA-N 278.356 0.495 0 40 CCAB CN(C)[C@H]1COC2(CCN(C(=O)c3cnccn3)CC2)C1 96047930 SZDJRLKQWBOBNQ-GFCCVEGCSA-N 290.367 0.802 0 40 CCAB CCc1cc(-n2cnc(C(=O)O)c2)n2ncnc2n1 96517336 RHXNKIDCRHZPJS-UHFFFAOYSA-N 258.241 0.571 0 40 CCAB Cc1ccc(N2C[C@]3(CNCCOC3)OCC2=O)s1 96240260 LGPQUPROEWUFMK-ZDUSSCGKSA-N 282.365 0.778 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccccn1 96184489 RNTUWCIDEMNLFF-OLZOCXBDSA-N 281.381 0.690 0 40 CCAB C[C@@H](NC(=O)c1ccc(O)nn1)C(=O)NC(C)(C)C 49352237 RAAJXLQRDCZOPE-SSDOTTSWSA-N 266.301 0.215 0 40 CCAB Cc1nnc(N2CC[C@H]3C[C@H](C(=O)N(C)C)O[C@H]3C2)s1 96043166 YNSOJFGXVPMZMO-AXFHLTTASA-N 296.396 0.919 0 40 CCAB COC[C@H]1CN(C(=O)c2ccco2)Cc2nnn(C)c21 96060618 UBMYSSQOQWGJGO-SECBINFHSA-N 276.296 0.794 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(F)cc1 96521987 IKRBMZISYRRDRZ-QWRGUYRKSA-N 262.302 0.655 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCCNC2=O)n2nccc2n1 257232969 GNDLNLVMJUIWQG-VIFPVBQESA-N 273.296 0.046 0 40 CCAB O=C([C@H]1CCN(c2ncccn2)C1)N1CCOCC1 257286723 PMTDMLFLPYGFAQ-NSHDSACASA-N 262.313 0.162 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 575403098 CRPGIWHZKIVWDK-RKQHYHRCSA-N 292.379 0.738 0 40 CCAB CCCS(=O)(=O)N1CCC[C@](O)(CCC(=O)NC)C1 585275604 HCYQYJFBBNKTAH-LBPRGKRZSA-N 292.401 0.079 0 40 CCAB Cc1cncc(CN2Cc3ccnn3CC[C@H]2CO)n1 585097632 OJRKJIHFKFPKOU-AWEZNQCLSA-N 273.340 0.748 0 40 CCAB C[C@H](O)[C@@H](C)S(=O)(=O)CC(=O)NC1CCCC1 76065221 XYDOIGOINRQVEX-DTWKUNHWSA-N 263.359 0.229 0 40 CCAB O=C1CC(C(=O)NCCn2nc(C3CC3)ccc2=O)C1 585410443 HFOYXFFQDHDMOU-UHFFFAOYSA-N 275.308 0.216 0 40 CCAB CN(C)C[C@H](O)CNS(=O)(=O)c1ccc(Cl)s1 89314181 COOWFVSAFXGPBL-SSDOTTSWSA-N 298.817 0.602 0 40 CCAB Cc1ccn2c(O)c(C(=O)NC(C)C)c(=O)nc2c1 164573898 DJPBLNZDVSVXPU-UHFFFAOYSA-N 261.281 0.847 0 40 CCAB Cn1c(N2CC[C@](F)(C(N)=O)C2)nc2ccccc2c1=O 1888844518 CXROHCDICAISJG-CQSZACIVSA-N 290.298 0.337 0 40 CCAB CS(=O)(=O)NCCNC(=O)NCCc1cccs1 29324458 CXIPASPZBGHHLX-UHFFFAOYSA-N 291.398 0.139 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1CCn1ccnc1 31931291 BCGUULLLBFXSFK-UHFFFAOYSA-N 256.265 0.587 0 40 CCAB O=C(CN1CCN(C(=O)C2CCC2)CC1)N1CCCC1 36383419 YZQLXKZQMQKFIN-UHFFFAOYSA-N 279.384 0.553 0 40 CCAB O=C(CO)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O 2060992648 UUVDEUSHGUNZAH-VIFPVBQESA-N 257.673 0.444 0 40 CCAB Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)c2cc[nH]c2)cn1 1565547968 VBHKKWCRJNKWMF-STQMWFEESA-N 274.324 0.566 0 40 CCAB COCC(=O)NCc1nnnn1-c1ccc(Cl)cc1 9570704 WFNXUVWKQVWYOO-UHFFFAOYSA-N 281.703 0.578 0 40 CCAB COc1ccc(C(=O)N[C@H]2C=CS(=O)(=O)C2)cc1OC 12421675 GCZHXMBETWDTHQ-JTQLQIEISA-N 297.332 0.744 0 40 CCAB CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O 2390916 FMIIKPHLJKUXGE-GUBZILKMSA-N 259.350 0.058 0 40 CCAB endogenous,in-vitro CC(C)[C@H](Sc1nnc(N)s1)C(=O)NC(N)=O 21230117 FRDDNTWPPXPQHN-BYPYZUCNSA-N 275.359 0.432 0 40 CCAB CN1CCN(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC1 2772192 WSBAIEJUFXFGTR-MNOVXSKESA-N 269.345 0.156 0 40 CCAB CC(C)Oc1ccc(CNC(=O)CN(C)CC(N)=O)cc1 52831883 XCZXQVZLZCMGET-UHFFFAOYSA-N 293.367 0.507 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]16C[C@H]1C[C@H]1C[C@@]56[C@@H]2[C@H]43 104291145 BKAQNBNJLVGXDL-LPVQYXPUSA-N 283.331 0.366 0 40 CCAB COC(=O)CNC(=O)CCNC(=O)c1ccc(Cl)cc1 17411681 LKDGSFHVBQHBMO-UHFFFAOYSA-N 298.726 0.749 0 40 CCAB CCNC(=O)C1CCN(c2nccc(OC)n2)CC1 24802369 XYSMHNGMOOHMTD-UHFFFAOYSA-N 264.329 0.838 0 40 CCAB Cn1cc(C(=O)NCCO)c(=O)c2cc(F)ccc21 22236154 WRBGPTVPDXBXFZ-UHFFFAOYSA-N 264.256 0.400 0 40 CCAB CC1=NN(c2ccc(C(=O)N3CCNC(=O)C3)cc2)CC1 44969773 UYGJMGVQAVFSMM-UHFFFAOYSA-N 286.335 0.845 0 40 CCAB O=S(=O)(CCn1nnc2ccccc21)N1CCCC1 10490073 IJHLTYRVXYGDIH-UHFFFAOYSA-N 280.353 0.857 0 40 CCAB NC(=O)C1CCN(C(=O)CNC(=O)c2ccccc2)CC1 3293501 VENYJXMQFPHXHP-UHFFFAOYSA-N 289.335 0.140 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccnc(-n3cccn3)c2)CN1 69323821 LPFVXNAABLSRLH-LBPRGKRZSA-N 299.334 0.410 0 40 CCAB CC(=O)NCCNC(=O)N1CCc2sccc2C1 49266470 DOQKJWIERQVHLS-UHFFFAOYSA-N 267.354 0.952 0 40 CCAB CC(C)CCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O 17056324 KIXLLUDDWPPWIW-UHFFFAOYSA-N 295.339 0.397 0 40 CCAB Nc1cc(=O)[nH]c(SCn2nnc3ccccc32)n1 13844142 FYEDYJFBSHGYAF-UHFFFAOYSA-N 274.309 0.847 0 40 CCAB Cc1ncsc1C(=O)NCCN1C(=O)CSC1=O 65405221 UXDUDUBSMILPMV-UHFFFAOYSA-N 285.350 0.877 0 40 CCAB CCOC(=O)CNC1=NS(=O)(=O)c2ccccc21 8987749 ALLDGSAYPRBJOE-UHFFFAOYSA-N 268.294 0.288 0 40 CCAB O=C(Cn1cnnn1)Nc1ccccc1OC(F)F 9218680 FFQNYMSXRCZTCE-UHFFFAOYSA-N 269.211 0.913 0 40 CCAB CCCCn1nnnc1Cn1nc2c(cc1=O)CCCC2 71797369 QMMSKIRRKJCLFD-UHFFFAOYSA-N 288.355 0.957 0 40 CCAB CCS(=O)(=O)N1CCC(N2C[C@H](C)O[C@@H](C)C2)CC1 19921059 FLAJIZPBFMFWBO-RYUDHWBXSA-N 290.429 0.910 0 40 CCAB CC[C@@H](NC(=O)c1ccc[nH]1)C(=O)N1CCOCC1 84274146 OLIGKYDOJZFOOU-SNVBAGLBSA-N 265.313 0.382 0 40 CCAB C[C@H](CO)N1CCN(c2cc(NCC3CC3)ncn2)CC1 95442170 KYMQOFBJUJOWNL-GFCCVEGCSA-N 291.399 0.801 0 40 CCAB Cc1ccnc([C@H](NC(=O)[C@H]2CN(C)CCO2)C2CC2)n1 95979742 CUIDIAYEHLUGPE-CHWSQXEVSA-N 290.367 0.683 0 40 CCAB CC[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OCC(C)C 409002086 MAKQTBMKANQLRU-ZJUUUORDSA-N 287.360 0.527 0 40 CCAB CN=c1ccc(C(=O)N[C@H]2CC[C@H](CO)CC2)c[nH]1 502098329 OFDWNBGKFVTAIB-UMSPYCQHSA-N 263.341 0.826 0 40 CCAB COc1ccc([C@H]2CC(=O)N=C3NC=NN32)c(OC)c1 38315260 NBPZINLOUFBKGA-SNVBAGLBSA-N 274.280 0.880 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CO 218463628 GFONSLHUPCCHSF-TUAOUCFPSA-N 289.784 0.930 0 40 CCAB COCC(=O)N1CCC[C@@H]1c1cccc(CCC(N)=O)n1 72360493 GARHCWVECJQPDB-CYBMUJFWSA-N 291.351 0.809 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(CO)C(=O)O 218440603 FTMADECGCVDSAP-JBLDHEPKSA-N 288.296 0.399 0 40 CCAB O=c1[nH]c2c(c(=O)[nH]1)OCN(Cc1ccccc1)C2 31669927 ZUOWTNICPAEGMJ-UHFFFAOYSA-N 259.265 0.415 0 40 CCAB CC(=O)NCCn1nc(-c2cccs2)n(C)c1=O 38533330 JIIHQDAJSFRYKV-UHFFFAOYSA-N 266.326 0.446 0 40 CCAB O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NC1CC1 36105185 PCXFQMGUACTSCR-UHFFFAOYSA-N 288.756 0.897 0 40 CCAB Cn1cc(NC(=O)C2(n3cnnn3)CCCCC2)cn1 72402402 GGJBOZOLTNVJJZ-UHFFFAOYSA-N 275.316 0.705 0 40 CCAB CC(=O)N1CCN(c2cncc(C3CCNCC3)n2)CC1 72365049 DXBRWIPBQRBVNO-UHFFFAOYSA-N 289.383 0.612 0 40 CCAB CCCn1c(=O)[nH]c(C(=O)O)c(CN2CCCC2)c1=O 222652256 FNSGOZBZCRVTJF-UHFFFAOYSA-N 281.312 0.241 0 40 CCAB CCS(=O)(=O)c1ccc(N2CC[C@H](O)C2)cc1N 42783763 ODTNFKGHVBONJO-JTQLQIEISA-N 270.354 0.633 0 40 CCAB CCNC(=O)C(=O)Nc1ccc(C(=O)OCC)cc1 48617086 HTGNFZKBFNFOBC-UHFFFAOYSA-N 264.281 0.938 0 40 CCAB Cn1cnnc1CN1CCN(CC2CCCC2)C(=O)C1 95436529 REDSLMDVRNHGMB-UHFFFAOYSA-N 277.372 0.650 0 40 CCAB CN(Cc1cncnc1)[C@@H]1CN(C(N)=O)[C@@H]2CCCO[C@H]12 96064588 UPPKOOGIBZTVJY-UPJWGTAASA-N 291.355 0.219 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(Cc3nccn3C)CC[C@@H]21 96082294 MKEJJHCZKRUGQL-KBPBESRZSA-N 292.383 0.632 0 40 CCAB CCS(=O)(=O)[C@H](CO)C(=O)c1ccc(N)cc1 96518799 POYOGAROVNKNCO-SNVBAGLBSA-N 257.311 0.247 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@]12CCN(C(=O)c1ccnnc1)C2 96228630 POCNNHXQDMPWTE-FZMZJTMJSA-N 274.324 0.417 0 40 CCAB COC[C@@H]1CN(C(=O)c2ccnnc2)Cc2c1cnn2C 96197895 KOAISWSKSIMBOC-NSHDSACASA-N 287.323 0.596 0 40 CCAB CS(=O)(=O)N(CC(=O)O)c1ccc(C(=O)O)cc1 98063783 QTAIOABGWKLJRT-UHFFFAOYSA-N 273.266 0.235 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CN)CO)cc1 242498649 HLHKOTFPHDAFGE-JHJVBQTASA-N 269.366 0.443 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O)c1ccnnc1 257270512 MUNPVQZERHUDBS-MGPQQGTHSA-N 290.367 0.584 0 40 CCAB COCC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)ncn2)C1 257312846 UPUQIWBRFBNTPO-JTQLQIEISA-N 292.339 0.003 0 40 CCAB COc1cc(CCC(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)on1 257220642 DLOQNXBPVUZFLM-JTNHKYCSSA-N 298.339 0.349 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)[C@]2(C)CCCCN2C)C1 257329033 XICQKKIWHGZFEN-GJZGRUSLSA-N 283.416 0.386 0 40 CCAB CO[C@H]1CN(C(=O)c2cc(F)ccc2F)C[C@@H]1CC(N)=O 585278561 PCRYGZLKEIQKQM-UFBFGSQYSA-N 298.289 0.927 0 40 CCAB CNC(=O)CC[C@]1(OC)CCCN(Cc2cc[nH]n2)C1 585277429 WJYWVNVFZRRNAW-CQSZACIVSA-N 280.372 0.917 0 40 CCAB CC(=O)OC[C@H](C)CCn1cnc2cnc(N)nc21 198515951 WLIKFWINNMJBFJ-MRVPVSSYSA-N 263.301 0.998 0 40 CCAB in-vitro C[C@H]1CN([C@@H]2CCOC2=O)CCN1c1nccs1 89939420 JLFOIJFQLSWKCR-VHSXEESVSA-N 267.354 0.969 0 40 CCAB CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C 13140234 NQAOTSAYIYBMOK-UHFFFAOYSA-N 268.342 0.473 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)N[C@H]1C 166802187 XVOQMOGMRVWPRN-AATLWQCWSA-N 271.313 0.294 0 40 CCAB CNC(=O)C(=O)NCC1CCN(c2ccnc(C)c2)CC1 253402682 ONTPITNVHKHLBG-UHFFFAOYSA-N 290.367 0.469 0 40 CCAB c1nc(N2CCNCC2)c2ncn(C[C@H]3CCCO3)c2n1 1888842725 FRCNPTAOPYCMTF-LLVKDONJSA-N 288.355 0.415 0 40 CCAB Cc1noc(C)c1CN1CCC[C@H](NS(C)(=O)=O)C1 32916288 ZZDMMYAQNKVIDV-NSHDSACASA-N 287.385 0.805 0 40 CCAB CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)CCc1cncnc1 1565549439 XBWPMPJREMJKSW-QWHCGFSZSA-N 288.351 0.631 0 40 CCAB COCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 3672297 JLWBNAJSCCTQHI-LLVKDONJSA-N 292.335 0.811 0 40 CCAB CSc1nc(C)cc(OCC(=O)N2CCOCC2)n1 4035463 WDOGUUIOOOCGEO-UHFFFAOYSA-N 283.353 0.745 0 40 CCAB Cc1cnn(CCN2CCN(c3ccncn3)CC2)c1 2086881808 FFALXXATFYJMDV-UHFFFAOYSA-N 272.356 0.804 0 40 CCAB CCCS(=O)(=O)NCC1CCN(C(=O)N(C)C)CC1 618256879 YCQBRXJWDRUCJS-UHFFFAOYSA-N 291.417 0.709 0 40 CCAB CC(C)OCCN1C(=O)N[C@@]2(CCSC2)C1=O 40460721 SDLAIUANCOJKDM-LLVKDONJSA-N 258.343 0.839 0 40 CCAB COC(=O)CCn1nnc(-c2ccc(OC)cc2)n1 416928 QFOZRHPGNDVYFN-UHFFFAOYSA-N 262.269 0.912 0 40 CCAB C[C@@H](c1nc(C2CC2)no1)N1CCN(CCO)CC1 51211069 DASLMFAKBVLECX-JTQLQIEISA-N 266.345 0.618 0 40 CCAB CC1(C)NC(=O)N(C[C@H](O)COc2ccc(F)cc2)C1=O 249868 YGONWZKLHDBECA-JTQLQIEISA-N 296.298 0.896 0 40 CCAB CC1(C)c2ccccc2N2CC(=O)N(CC(N)=O)[C@]21C 4302018 ZGDFJBZUNCYXMP-HNNXBMFYSA-N 273.336 0.828 0 40 CCAB CCOc1ccc(CNn2nnnc2N)cc1OCC 7541746 RNOLOVXOSHKSDT-UHFFFAOYSA-N 278.316 0.796 0 40 CCAB CCc1nnc(NC(=O)c2cccc[n+]2[O-])s1 46085459 SOMXWZDBMRDASE-UHFFFAOYSA-N 250.283 0.986 0 40 CCAB N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O 8378980 HRDUMKHDIFUQGB-QMMMGPOBSA-N 295.178 0.868 0 40 CCAB in-vitro CNC(=O)CN1CCN(C(=O)c2cc(C)ccc2F)CC1 53005332 TUKAHTZHSHASSR-UHFFFAOYSA-N 293.342 0.638 0 40 CCAB C[C@H](NC(=O)[C@H]1COc2ccccc2O1)C(=O)O 796505 ULDXJXWXLCPYOY-OIBJUYFYSA-N 251.238 0.416 0 40 CCAB CN(CC1CCOCC1)C(=O)c1[nH]nc2c1CNCC2 42783815 DMTZWGAACYGPSO-UHFFFAOYSA-N 278.356 0.554 0 40 CCAB O=C(O)C1=CC(c2ccccc2)=NS(=O)(=O)N1 12396115 MHCNCENFUHVWGH-UHFFFAOYSA-N 252.251 0.292 0 40 CCAB Cn1ccnc1N1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)CC1 110636568 FEJIJEBYWLJNHS-FRRDWIJNSA-N 290.367 0.636 0 40 CCAB CC[C@H](CO)NCc1ccc2c(c1)n(C)c(=O)n2C 2350460 XPUICAPUNALBPC-LLVKDONJSA-N 263.341 0.738 0 40 CCAB CC[C@@H]1CN(Cc2noc(C)n2)CCN1CCOC 69739234 NUAVSCOJUHICNC-GFCCVEGCSA-N 268.361 0.921 0 40 CCAB O=C(CNC(=O)c1ccccc1Cl)O[C@H]1CCOC1=O 3332095 CMOFHVSCYSGWCD-JTQLQIEISA-N 297.694 0.929 0 40 CCAB Cc1nn(C)c2ncc(NC(=O)c3nccnc3N)cc12 69379656 GZBHRXNKIBXGGN-UHFFFAOYSA-N 283.295 0.901 0 40 CCAB CN(C(=O)c1cc(=O)[nH]c2ccccc12)[C@H]1CCNC1 71310151 LEFYNTGDMNHPPX-JTQLQIEISA-N 271.320 0.962 0 40 CCAB N[C@H]1CCc2c(ccc(=O)n2CCN2CCCC2=O)C1 306136688 QAFRUIPUPZTZEQ-LBPRGKRZSA-N 275.352 0.287 0 40 CCAB Cc1cc(=O)[nH]c(=O)n1COCCOc1ccccc1 18193604 QXGPQBAZMQYUSA-UHFFFAOYSA-N 276.292 0.898 0 40 CCAB Cn1c(=O)c2sccc2n(CC(=O)N2CCCC2)c1=O 6679473 QNIOVUBRBXKZEA-UHFFFAOYSA-N 293.348 0.384 0 40 CCAB Cc1cccc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)n1 67814751 GRJUWLGKCLNDLO-LLVKDONJSA-N 297.380 0.544 0 40 CCAB C[C@@H](NS(C)(=O)=O)c1ccc(NS(C)(=O)=O)cc1 71796154 JBLZQCLOOXVGMQ-MRVPVSSYSA-N 292.382 0.668 0 40 CCAB CNC(=O)C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N1 77010511 HFYCXAPMSXKRCY-ZJUUUORDSA-N 271.361 0.768 0 40 CCAB CCCc1nn([C@H]2CCN(C(C)C)C2=O)c(=O)o1 95416445 LEESHYSBZFBMTM-VIFPVBQESA-N 253.302 0.971 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@H]1COc2ccccc21 88374946 KHYHNCADMNEDRP-QWRGUYRKSA-N 277.276 0.475 0 40 CCAB C[C@H](CNC(=O)C(=O)NCCCO)c1ccccc1 408707903 SOEYQZAVRKQAPO-LLVKDONJSA-N 264.325 0.405 0 40 CCAB CCOC(=O)C(=O)N1CCN(C(=O)[C@@H]2CC=CCC2)CC1 75141520 WWOYRHYSCWFHLE-GFCCVEGCSA-N 294.351 0.577 0 40 CCAB CCCn1cc(S(=O)(=O)N2CCCNCC2)cn1 72209962 FNJDAWXMNJEUDA-UHFFFAOYSA-N 272.374 0.277 0 40 CCAB O=CN(CCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 217392986 WKJMBRLDOKNTFN-CYBMUJFWSA-N 267.350 0.875 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)CO 218027284 ZDPQEINZCNRYAS-WOPDTQHZSA-N 255.339 0.277 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218540002 JCGXZSDWZYIQHX-BZPMIXESSA-N 297.376 0.789 0 40 CCAB C[C@@H](C(=O)N1CC(Nc2ncccn2)C1)n1cccn1 238918033 SSJYOPWJEAXMTA-JTQLQIEISA-N 272.312 0.557 0 40 CCAB CC(=O)N1CCN(CC(N)=O)C[C@@H]1c1ccccc1 72366597 NJIFEYGSXWNHHY-CYBMUJFWSA-N 261.325 0.377 0 40 CCAB Cc1nn(CCC(=O)O)c2[nH]c(=O)cc(C(=O)O)c12 47476108 AEBHXMQUAQMUEA-UHFFFAOYSA-N 265.225 0.206 0 40 CCAB NC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 224682082 GRSUMMYZVUGMOC-UHFFFAOYSA-N 285.325 0.198 0 40 CCAB Cc1nc2c([nH]1)CC[C@@H](C(=O)NCc1nnc(C)o1)C2 225519316 LEIKGMJTKCKFJU-SECBINFHSA-N 275.312 0.831 0 40 CCAB CN(C)C(=O)Cn1cnc(NCc2cccn2C)n1 195573350 MJXUBPAKOVSONT-UHFFFAOYSA-N 262.317 0.317 0 40 CCAB Cc1ccccc1C(=O)NC[C@H](O)Cn1ccccc1=O 96124339 AZTRPNYQJZTSCQ-ZDUSSCGKSA-N 286.331 0.948 0 40 CCAB CNC(=O)[C@H]1CCCN(C(=O)[C@H]2CCC=CO2)C1 95993652 FEKLBNJPEZSUJY-WDEREUQCSA-N 252.314 0.664 0 40 CCAB CCOC[C@H](O)CN1CCN(C(C)=O)CC1(C)C 96492504 FGOGPGDNSCIZSM-GFCCVEGCSA-N 258.362 0.327 0 40 CCAB COc1ccc(C(=O)CNC(=O)Cc2ccn[nH]2)cc1 95446093 VUPPEUVHGJKOAK-UHFFFAOYSA-N 273.292 0.960 0 40 CCAB Cn1ncc(-n2cnc(C(=O)O)c2)c(Cl)c1=O 96517345 NHICGBUUZHQBFW-UHFFFAOYSA-N 254.633 0.318 0 40 CCAB O=C(O)Cn1ccn2nc(-c3ccco3)cc2c1=O 96516356 UEYNNEHJKCHJMQ-UHFFFAOYSA-N 259.221 0.841 0 40 CCAB CCn1cc(CN2C[C@H]3OC[C@@H](CN(C)C)[C@H]3C2)cn1 247970813 HLILIITZCCKWFP-RBSFLKMASA-N 278.400 0.911 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2scnc2C)C1 257290380 QCTSGYYZCZKBBJ-JTQLQIEISA-N 296.396 0.201 0 40 CCAB CNc1nccnc1[C@H]1CN(c2cnccn2)CCO1 257333778 YCZOCKYNKJPILE-SNVBAGLBSA-N 272.312 0.886 0 40 CCAB O=C(CN1CC[C@H](O)[C@]2(CCCO2)C1)N1CCCCC1 257301115 RXBDWYXGJJWUIG-ZFWWWQNUSA-N 282.384 0.615 0 40 CCAB Cc1nccc([C@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 257288821 PVVYGYWBSMXNIQ-GFCCVEGCSA-N 273.296 0.722 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1ccncc1 257230228 GBJKNPQWJPVYFH-CYBMUJFWSA-N 290.367 0.362 0 40 CCAB COC[C@@](C)(CC(=O)O)NC(=O)[C@@H]1Cc2ccccc2O1 262094154 LZZHKVAPZMYASB-SWLSCSKDSA-N 293.319 0.986 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)CC(C)C)Cc2ccnn21 575406449 POGLHQDSODZOHS-GFCCVEGCSA-N 278.356 0.949 0 40 CCAB COCCN1CC[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2C1=O 585107842 RGSZNSYBNYSCFC-NWDGAFQWSA-N 298.358 0.832 0 40 CCAB CN[C@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 53202998 MRCXGIWKAOWQOG-JTQLQIEISA-N 272.374 0.399 0 40 CCAB COC[C@@H]1CCCN(CC(=O)N2CCOCC2)C1 62160772 YMXXVSPZKGAOLP-GFCCVEGCSA-N 256.346 0.204 0 40 CCAB C[C@H]1CCCN(C(=O)c2nn(C)cc2C(=O)O)C1 12357981 OQZJPKONKIBSGW-QMMMGPOBSA-N 251.286 0.990 0 40 CCAB O=C(Cn1cnnn1)NCc1ccc(Cl)cc1 16024265 HYDBIKCXUBZGOQ-UHFFFAOYSA-N 251.677 0.643 0 40 CCAB Cc1nc2ncnn2c(O)c1Cn1nnc2ccccc21 16249423 CKVYXRVCSKOCGD-UHFFFAOYSA-N 281.279 0.931 0 40 CCAB CN1C(=O)N(C)C2(CCN(C(=O)c3ccco3)CC2)C1=O 16849898 DPPJMYADQXZJHE-UHFFFAOYSA-N 291.307 0.778 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)[C@H]1C[C@H](C)O[C@H](C)C1 1548447998 CSKPBUXECMEBGB-KZZRWZIVSA-N 256.346 0.293 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)c1ccncc1 2055731587 HXPXXWBSRSJIKO-JTQLQIEISA-N 273.292 0.849 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(F)c(Cl)c1 7987092 UYWFZDGTYYOOLM-UHFFFAOYSA-N 294.735 0.846 0 40 CCAB N[C@H](CCC[C@@H](N)C(=O)c1ccccc1)C(=O)O 1675031 VKWZAYTYTKGHJY-GHMZBOCLSA-N 250.298 0.779 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N(C)Cc1ccnn1C 20602593 KBQUQFIFAPIVKQ-UHFFFAOYSA-N 283.357 0.283 0 40 CCAB COC(=O)CCCN(C)C(=O)C1=NN(C)C(=O)CC1 51769378 DRURFJQVJJHHPR-UHFFFAOYSA-N 269.301 0.006 0 40 CCAB CC(C)[C@@](CO)(NC(=O)c1ccccc1)C(=O)O 4283052 LNEDAIGVCSVPDM-CYBMUJFWSA-N 251.282 0.888 0 40 CCAB Cn1c(=O)c2c(nc(N)n2Cc2ccccc2)n(C)c1=O 368024 GJJSIFLFBCWVQS-UHFFFAOYSA-N 285.307 0.064 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 4831963 HOARTZPFJUZKIV-JTQLQIEISA-N 289.378 0.460 0 40 CCAB COCCOCC(=O)NCc1ccc2c(c1)OCO2 32516974 PKGHROAPXARKHT-UHFFFAOYSA-N 267.281 0.695 0 40 CCAB CSCCOC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 104161948 RNBITUPTTPEOLD-JBDRJPRFSA-N 260.311 0.771 0 40 CCAB Cc1cccc(C)c1NC(=O)CNCC(=O)N(C)C 2653486 GWAWNRNQGDUICU-UHFFFAOYSA-N 263.341 0.920 0 40 CCAB O=C(NCC(=O)N1CCCC1)c1cccc2cn[nH]c12 32908210 JYJURRVFJOHKBQ-UHFFFAOYSA-N 272.308 0.915 0 40 CCAB CCN1C[C@@H](C(=O)NCCN2CCCC[C@@H]2C)CC1=O 46860449 KWUAOYYOHFRLKX-STQMWFEESA-N 281.400 0.845 0 40 CCAB O=C(c1nc(-c2ccncc2)no1)N1CCOCC1 12391793 JRXSEYOOZBJKSK-UHFFFAOYSA-N 260.253 0.604 0 40 CCAB Cc1c(C(=O)O[C@H](C)C(=O)NC2CC2)cnn1C 22285162 XKAFRXWMWVPGMM-MRVPVSSYSA-N 251.286 0.552 0 40 CCAB CCn1nc(C)c2ncnc(NCC(=O)N(C)C)c21 57280036 GNUIYQMXTWLHKV-UHFFFAOYSA-N 262.317 0.655 0 40 CCAB CCCc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)[nH]n1 22830273 BJRJXQXKTJLQKP-ZETCQYMHSA-N 282.300 0.363 0 40 CCAB C[C@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)C[C@@H](C)O1 22920475 NRFVDYJZBZHRRA-PHIMTYICSA-N 287.323 0.912 0 40 CCAB C[C@H](OC[C@@H]1CCCO1)C(=O)N(C)[C@H](C)C[S@](C)=O 108392181 ZJJJHWGVPVFZBH-FCOUNWEESA-N 291.413 0.796 0 40 CCAB OCCN1CCN(C[C@H](O)c2ccccc2Cl)CC1 57594266 XDPQQZJSXBTFDO-AWEZNQCLSA-N 284.787 0.983 0 40 CCAB CS(=O)(=O)Nc1cccc(C(=O)NC[C@@H]2CCCO2)c1 10112703 CYNIZXVGQGDKSD-LBPRGKRZSA-N 298.364 0.967 0 40 CCAB O=C(NCc1ccccn1)N1CCN(c2cnccn2)CC1 44895125 JOPIYPDVSNAPIV-UHFFFAOYSA-N 298.350 0.903 0 40 CCAB O=C1CN(C(=O)Nc2ccc(N3CCCC3)nc2)CCN1 44951534 LCFQGPLYANSONJ-UHFFFAOYSA-N 289.339 0.646 0 40 CCAB CCC(=O)NCC(=O)NCc1cccc(OC)c1 49082443 LXVYIIIWRWHBOJ-UHFFFAOYSA-N 250.298 0.838 0 40 CCAB COC(=O)CSc1nc2nc3c(c(O)n2n1)CCCC3 17945757 NTKAGUAFOKDGRB-UHFFFAOYSA-N 294.336 0.974 0 40 CCAB COC(=O)c1ccc(C2=NO[C@@H]3C=CS(=O)(=O)[C@@H]23)cc1 4347025 WINHOPYAMKJFPZ-ZYHUDNBSSA-N 293.300 0.887 0 40 CCAB NC(=O)[C@H](OC(=O)c1nccnc1N)c1ccc(F)cc1 14060370 JQVDQOUNIYKYAP-SNVBAGLBSA-N 290.254 0.581 0 40 CCAB CCc1nnc2n1CCN(C(=O)c1n[nH]c3c1CCC3)C2 69920304 YFTTUYUITSJHLW-UHFFFAOYSA-N 286.339 0.708 0 40 CCAB CCOC(=O)c1c(NC(=O)C(N)=O)sc2c1CCC2 6760648 OCTHNSQXHSMZBT-UHFFFAOYSA-N 282.321 0.837 0 40 CCAB Cn1ccc(CN[C@@H](CC(N)=O)C2CCOCC2)c1 97037624 LZZYVFBTZYTNHL-ZDUSSCGKSA-N 265.357 0.785 0 40 CCAB Cn1nc2c(cc1=O)CN(Cc1noc(C3CC3)n1)CC2 72302400 HHCZEEKDAYBDAN-UHFFFAOYSA-N 287.323 0.599 0 40 CCAB NC(=O)c1cnn(Cc2nnnn2-c2ccccc2)c1 84572605 WFUIKSBGJYULSD-UHFFFAOYSA-N 269.268 0.006 0 40 CCAB Cc1ccc(NC(=O)N2C[C@@H](O)C[C@H]2CO)cc1 95445345 RVNODLCPPRSLAJ-RYUDHWBXSA-N 250.298 0.954 0 40 CCAB COCCNC(=O)Cn1c(-c2ccccc2)noc1=O 60106877 YBVFZCGFGINYEY-UHFFFAOYSA-N 277.280 0.266 0 40 CCAB CNc1ccc(C[C@H]2CCCN(CC(N)=O)C2)nn1 72387246 SBDXZRKXPGPNEW-SNVBAGLBSA-N 263.345 0.258 0 40 CCAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1 34926323 BMGKEUMSMIKTFE-NXEZZACHSA-N 298.339 0.644 0 40 CCAB Cc1nc(C2CCN(CC(N)=O)CC2)cc(N(C)C)n1 72363776 RDSVRTLABXBDGH-UHFFFAOYSA-N 277.372 0.516 0 40 CCAB O=S(=O)(NC1CCN(CC2CC2)CC1)C1CC1 173047966 FEPDJJSTNHGRIK-UHFFFAOYSA-N 258.387 0.943 0 40 CCAB COCC(=O)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@H]2C1 503800949 ORHMVECBWCNADW-YPMHNXCESA-N 274.320 0.754 0 40 CCAB COC(=O)[C@H](NCc1ccc(F)cc1F)[C@H](C)O 191966712 RHSJPHQVLJFTMC-WRWORJQWSA-N 259.252 0.977 0 40 CCAB COC(=O)c1ccc(N2CCOCC2=O)cc1F 228949822 MAMSVXBCHNBLKB-UHFFFAOYSA-N 253.229 0.976 0 40 CCAB Cc1ccc(C(=O)NCCN2CCCS2(=O)=O)cn1 147704768 LRMOSYHKDOXLNC-UHFFFAOYSA-N 283.353 0.155 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]2C1 96161773 ZMWPETCNDZTNOP-BETUJISGSA-N 294.376 0.650 0 40 CCAB COc1ccccc1C1=N[C@@]2(CCNC2)N(C)C1=O 96516458 AJBUAIFWLAFWQP-AWEZNQCLSA-N 259.309 0.646 0 40 CCAB CCS(=O)(=O)[C@@H](CO)C(=O)c1ccc(F)cc1 96518808 WVLGATMPMJZUJU-JTQLQIEISA-N 260.286 0.804 0 40 CCAB CCS(=O)(=O)N1C[C@H]2CC[C@@]3(N=C(C)N(C)C3=O)[C@H]2C1 96261418 NMTNSJWWHWIVGM-NTZNESFSSA-N 299.396 0.307 0 40 CCAB O=C(O)Cn1cccc(C(=O)NC2CCCCC2)c1=O 257197939 OAYDHYOYRWYKRJ-UHFFFAOYSA-N 278.308 0.995 0 40 CCAB O=C(NCCn1cnc(C2CC2)cc1=O)c1ccccn1 390828566 RYRNDWXYXDCYPG-UHFFFAOYSA-N 284.319 0.946 0 40 CCAB CC(C)CC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2 575406906 XRELORCKPRONAE-GFCCVEGCSA-N 297.399 0.032 0 40 CCAB CCNC(=O)CN1CCN(c2cnnc(O)c2Cl)CC1 58264895 XUXIZQPCGDOCKA-UHFFFAOYSA-N 299.762 0.094 0 40 CCAB C[C@H]([C@H]1Cc2ccccc2O1)N(C)CCNS(C)(=O)=O 96483396 YDTOZSGHDBOEBB-BXUZGUMPSA-N 298.408 0.860 0 40 CCAB CN1C=Nc2c(ncn2[C@H]2CC[C@H](CO)O2)[C@@H]1O 5883803 YWTQNDFEJJIOOG-XLDPMVHQSA-N 252.274 0.149 0 40 CCAB O=C(NC1CN(c2cnccn2)C1)c1cncc(F)c1 1888843860 LGRYBTDRJVMAPI-UHFFFAOYSA-N 273.271 0.629 0 40 CCAB CC(C)c1ncnc(N2CC[C@]3(C2)NC(=O)NC3=O)c1F 1888844090 JDINDLXFMLMPLB-CYBMUJFWSA-N 293.302 0.527 0 40 CCAB CCn1cnc2c(N3CC[C@@](F)(C(N)=O)C3)ncnc21 1888853540 WJQCOMGXONWTAF-LBPRGKRZSA-N 278.291 0.250 0 40 CCAB C[C@H](O)CN[C@@H](C)c1cccc(S(N)(=O)=O)c1 37257582 ZXFNITULYCAENX-IUCAKERBSA-N 258.343 0.365 0 40 CCAB Cc1cc([C@H]2CCCN2CC(=O)NC(N)=O)no1 27883026 KNEIRUCDLKAYEZ-SECBINFHSA-N 252.274 0.315 0 40 CCAB COCCCNC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 36644321 RLGAJVPBSCSKNV-JOYOIKCWSA-N 272.370 0.593 0 40 CCAB CCOC(=O)COc1cc(-n2cnnn2)ccc1C 15081614 IXILLEDKPHKBDO-UHFFFAOYSA-N 262.269 0.913 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)C[C@H]2CCCO2)CCO1 91292644 UGULXMJXKQCZTL-NXEZZACHSA-N 257.286 0.258 0 40 CCAB CCOC(=O)[C@H](NC(C)=O)[C@@H](O)c1ccccc1 1561864 SGLBFMMJGKAWGH-NEPJUHHUSA-N 251.282 0.788 0 40 CCAB CCn1cc(C(=O)O)c(=O)c2nc([S@](C)=O)sc21 4642999 ZVCMACAPAYILMI-GOSISDBHSA-N 286.334 0.914 0 40 CCAB O=C(C[C@@H](NCCO)C(=O)O)Nc1ccc(Cl)cc1 6495275 YGTBNXUBFFPHCJ-SNVBAGLBSA-N 286.715 0.704 0 40 CCAB CCN1C[C@@H](C(=O)NCc2cccnc2OC)CC1=O 46199062 YSWFYPFCTKAZMP-NSHDSACASA-N 277.324 0.575 0 40 CCAB Cc1csc(CNC(=O)C2=NN(C)C(=O)CC2)n1 21482977 XLPCGLWKDPFUGB-UHFFFAOYSA-N 266.326 0.676 0 40 CCAB NC(=O)N1CCC(C(=O)NCc2ccco2)CC1 46346745 MXUDJFFZKXAPNT-UHFFFAOYSA-N 251.286 0.687 0 40 CCAB CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1C 52412018 FMQARCQBQZSFPS-UHFFFAOYSA-N 268.338 0.795 0 40 CCAB O=C1CC[C@H](NC(=O)[C@H]2CCOc3ccccc32)C(=O)N1 89756036 BZSJINCJOALXIN-QWRGUYRKSA-N 288.303 0.474 0 40 CCAB Cc1ccc(C)c([C@@H](O)Cn2nc(C(N)=O)ccc2=O)c1 76082607 KRXNXSYCODJFGM-ZDUSSCGKSA-N 287.319 0.693 0 40 CCAB CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)C[C@@H]2CCOC2)C1 76058641 HZVFQAKSKXOIBO-UPJWGTAASA-N 290.429 0.671 0 40 CCAB CCc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1 35112018 MHOGYIPOPXYAAV-UHFFFAOYSA-N 298.408 0.548 0 40 CCAB COc1cccc(-c2nc(CN3CCNCC3)n[nH]2)c1 64875463 JZYYMBBBZUUAAZ-UHFFFAOYSA-N 273.340 0.886 0 40 CCAB O=C(O)CCN1CCN(C(=O)Cc2ccccc2F)CC1 35686995 SKUUKXBXLVOMCH-UHFFFAOYSA-N 294.326 0.987 0 40 CCAB CNC(=O)[C@@H](C)NC(=O)/C=C/c1ccc(OC)cc1 44866470 AMZAIUCFHWFAEO-OLKPEBQYSA-N 262.309 0.959 0 40 CCAB NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21 26421662 DGUCAPDQTJGADU-UHFFFAOYSA-N 287.298 0.739 0 40 CCAB COc1ccccc1-n1cnnc1SCCNCCO 3305615 AYODXMNBXXQFAB-UHFFFAOYSA-N 294.380 0.950 0 40 CCAB CCOC(=O)Cn1c(=O)c(OCC)nc2cnccc21 21782397 VQHMRDBRRMZDDK-UHFFFAOYSA-N 277.280 0.753 0 40 CCAB C[C@H](NC(=O)c1n[nH]c2ccccc12)C(=O)NC1CC1 13593228 VYIZRFMHZZNKEO-QMMMGPOBSA-N 272.308 0.960 0 40 CCAB COC(=O)[C@H](C)N1CCN(c2ncccn2)CC1 49956536 AAEPMNXCJOGUFO-JTQLQIEISA-N 250.302 0.160 0 40 CCAB COC(=O)CNC(=O)COC(=O)c1cccnc1Cl 7158122 GWPLAIWVQSWBAJ-UHFFFAOYSA-N 286.671 0.181 0 40 CCAB C[C@@H](Sc1nnnn1Cc1ccccc1)C(N)=O 9513315 VNNCUEHZUCSJDG-MRVPVSSYSA-N 263.326 0.687 0 40 CCAB C[C@H]1CCN(C(=O)NCCNC(=O)c2ccn[nH]2)C[C@@H]1C 96500178 SQJLWHZOXVFXLQ-QWRGUYRKSA-N 293.371 0.827 0 40 CCAB CCN1C[C@H](C(=O)NCc2c(C)cc(C)[nH]c2=O)CC1=O 72277099 HXLGKVZPQWUTAI-LLVKDONJSA-N 291.351 0.476 0 40 CCAB CN(C)CCOC1CCN(CCN2CCOC2=O)CC1 72280927 ZGZQUIUABUHVDH-UHFFFAOYSA-N 285.388 0.481 0 40 CCAB Cc1nnc2c(N3CCC[C@@]3(C)C(=O)O)nccn12 78814838 IBAYPSWHANEHFU-LBPRGKRZSA-N 261.285 0.876 0 40 CCAB in-vitro Cc1cc(Cl)cc(C(=O)NCCS(N)(=O)=O)c1 87969368 WVIRJSIKGVOQMM-UHFFFAOYSA-N 276.745 0.667 0 40 CCAB Cc1nn(C)c(C)c1OCC(=O)N[C@@H]1CCCC[C@@H]1O 95441393 QBKJELLLDYXBIQ-NEPJUHHUSA-N 281.356 0.835 0 40 CCAB COC(=O)[C@H]1C[C@H](OC)CN1C(=O)c1cccc(C)n1 95957508 AQQLFRXHTYTKAK-CMPLNLGQSA-N 278.308 0.793 0 40 CCAB Cc1ccccc1S(=O)(=O)NC[C@H]1COCCO1 88718216 VPKPSEYFCVVPJL-NSHDSACASA-N 271.338 0.689 0 40 CCAB NS(=O)(=O)c1cncc(Br)c1O 72210833 FVCVEPNQCOQPOV-UHFFFAOYSA-N 253.077 0.197 0 40 CCAB O=C(N[C@H]1CCSC1=O)c1coc(NC(=O)C2CC2)n1 75157952 ZOGWMKJRFXGGIF-ZETCQYMHSA-N 295.320 0.785 0 40 CCAB COc1ccc(CN2C(=O)[C@H](OC)[C@@H]2C(=O)O)cc1 218311959 BDDZTBNRXAPLHT-GHMZBOCLSA-N 265.265 0.506 0 40 CCAB CCOc1ccncc1S(=O)(=O)N1CCNCC1 72210658 OTKNUAWZXVOHQW-UHFFFAOYSA-N 271.342 0.074 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(O)cc3)[C@H]2C1 40167030 PSUINRWRKASREM-UWVGGRQHSA-N 284.362 0.252 0 40 CCAB CSC[C@@](C)(O)CNc1ccc2nnc(C)n2n1 96453724 PAEUAXUQHXDSGD-NSHDSACASA-N 267.358 0.959 0 40 CCAB Cc1cc2c(c(=O)[nH]1)[C@@H](c1ccnn1C)CC(=O)O2 95477023 RAPSAFUXWUMAEE-MRVPVSSYSA-N 259.265 0.858 0 40 CCAB COCC(=O)N1CC2(CCN(C(=O)c3cccnc3)C2)C1 96046474 NJVLABWQZYCTKU-UHFFFAOYSA-N 289.335 0.403 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)CN 242437543 CFJNUHLWRHXHON-GMTAPVOTSA-N 274.773 0.507 0 40 CCAB COc1cccc(CC(=O)N2CC[C@](O)(CN(C)C)C2)c1 257210861 BWLPBUOOCWBONX-INIZCTEOSA-N 292.379 0.763 0 40 CCAB O=C(c1cncs1)N1CC[C@](O)(CN2CCCC2)C1 257236821 HDXKYNUGBRNKAY-ZDUSSCGKSA-N 281.381 0.816 0 40 CCAB Cc1cc2c(cc1S(=O)(=O)N(C)C)OCC(=O)N2 252489241 JMFLBEKOIOOTOJ-UHFFFAOYSA-N 270.310 0.576 0 40 CCAB CNc1nc([C@@H]2CCN(CCO)C2)nc2c1CCN(C)C2 257231923 GISJIIPGFMGBQW-LLVKDONJSA-N 291.399 0.288 0 40 CCAB C[C@H]1CC[C@H](CCC(=O)N2CCC(O)(C(=O)O)CC2)O1 262738102 IYGQNQARWSKTTQ-WDEREUQCSA-N 285.340 0.772 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)CSC)Cc2ccnn21 585095328 NETWSCVEFRENSW-SNVBAGLBSA-N 282.369 0.266 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCO2 44457150 QQPJPGYBHSQFGD-SECBINFHSA-N 297.332 0.580 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)CCc2nccs2)CC1 69901524 KNEGQXZLLATNHG-LBPRGKRZSA-N 297.424 0.991 0 40 CCAB NCC[C@H]1CCCCN1C(=O)CN1CCCC1=O 70149164 HBDYWAGWMQFETN-LLVKDONJSA-N 253.346 0.339 0 40 CCAB COc1ccccc1C(=O)N1CC[C@@H](OCC(N)=O)C1 75093383 KUBWBQOEKXNMSB-SNVBAGLBSA-N 278.308 0.412 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@H]1Cc2ccccc2O1 88376086 XBMDTUMJRWOGRM-CMPLNLGQSA-N 277.276 0.302 0 40 CCAB C[C@@H]1CN(C)CCN1CC(=O)NCc1ccco1 89939104 CCZBPNGFHCVATB-LLVKDONJSA-N 251.330 0.532 0 40 CCAB CCCCNC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12589999 DSIKXZIJQARSPZ-QWRGUYRKSA-N 264.325 0.854 0 40 CCAB O=C(O)C12[C@@H]3CC[C@@H](O3)C1(C(=O)O)[C@@H]1CC[C@H]2O1 5029983 RQHFXDCVBSUHLC-OFHPFEDKSA-N 254.238 0.251 0 40 CCAB NC(=O)c1nnn2c1nc(N)c1cc(Cl)ccc12 16940789 XMGQYIZHXXDMCE-UHFFFAOYSA-N 262.660 0.612 0 40 CCAB CCOC(=O)[C@@]12CCC[C@@](C(=O)OCC)(CN(C)C1)C2=O 17300670 BGNIDLVJKNWEAV-GASCZTMLSA-N 297.351 0.784 0 40 CCAB Cc1cc(S(=O)(=O)N2CC[C@H](O)C2)ccc1F 159282187 UZSJBBAMTSMZCX-VIFPVBQESA-N 259.302 0.889 0 40 CCAB Cn1ccnc(N2CC[C@H](C(=O)NC(C)(C)C)C2)c1=O 1889065305 GLZZWNRFJQBCLP-JTQLQIEISA-N 278.356 0.521 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)Cc2ccncc2)C1 257292387 QLFUXMZUJHYWJD-CQSZACIVSA-N 263.341 0.149 0 40 CCAB CCN1C(=O)CO[C@@H]2CN(C(=O)c3csc(C)n3)C[C@H]21 1565552763 WQATYOQMFJQVDP-GHMZBOCLSA-N 295.364 0.523 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]21 1565547572 LNFHZSWTDCVDRZ-ITGHMWBKSA-N 280.368 0.199 0 40 CCAB COCCNC(=O)Cn1nc2c(c1NC(C)=O)CSC2 23138889 TZBLVQXVIDPHSD-UHFFFAOYSA-N 298.368 0.351 0 40 CCAB CC(C)[C@H](Cn1ccnn1)NS(=O)(=O)c1cccnc1 575617541 WSMFXUPXJDHQKC-LBPRGKRZSA-N 295.368 0.676 0 40 CCAB CCN(CC)C(=S)SC1C(=O)NC(=O)NC1=O 1645561 ZMIXTWOFJGXDND-UHFFFAOYSA-N 275.355 0.081 0 40 CCAB COc1ccnc(N2CCC(N3CC[C@H](O)C3)CC2)n1 664600788 JYBKDZXYQSMZMR-LBPRGKRZSA-N 278.356 0.521 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2 32104545 RAAFBCYNWQFXMS-SECBINFHSA-N 288.263 0.004 0 40 CCAB CCC[C@@H](C)C1(C[C@@H](C)O)C(=O)NC(=O)NC1=O 1565291 LEAROGYCWPDCOS-HTQZYQBOSA-N 256.302 0.546 0 40 CCAB Cc1cc(F)ccc1-n1ncc2c(=N)n(N)cnc21 103707051 RSEOOMPWKLETCR-UHFFFAOYSA-N 258.260 0.863 0 40 CCAB COC(=O)C1=C(OC)[C@H](C(=O)c2ccccc2)NC1=O 104271663 FSPPQEWTKOQTMK-JTQLQIEISA-N 275.260 0.441 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@@H]1C[C@@H](O)[C@H]2OC[C@H]1O2 103522135 ZZHVKCJVSZPUAH-BIAAXOCRSA-N 275.260 0.157 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]2[C@@]52CC=CC[C@]412 101046593 QHLGHZYVJAXKCF-AUJXXEPISA-N 269.304 0.286 0 40 CCAB CC(=O)c1cccc(OC[C@@H](O)CN2CCNC(=O)C2)c1 23389884 VDVVRLDSTIRIGN-ZDUSSCGKSA-N 292.335 0.061 0 40 CCAB O=S1(=O)C[C@H](c2ccccc2)[C@@H](S(=O)(=O)O)C1 23549954 ZDOFXVZCQRHKKZ-ZJUUUORDSA-N 276.335 0.455 0 40 CCAB O=C(NC[C@@H]1C[C@H]2C=C[C@H]1C2)C(=O)Nc1ccn[nH]1 101137423 YKBXXUSMICGYEE-GUBZILKMSA-N 260.297 0.677 0 40 CCAB Cc1cc(C(=O)N[C@H](C)CN2CCN(C)CC2)n(C)n1 106815862 AXKSELHWVOVLBV-GFCCVEGCSA-N 279.388 0.094 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)[C@@H]3CC=CCC3)CC2)N1 57529627 HLAVPSIBHVZPSP-SNVBAGLBSA-N 277.324 0.543 0 40 CCAB CS(=O)(=O)NCCC(=O)Nc1ccc(F)c(F)c1 58264653 AAMDCUNWNHGIPG-UHFFFAOYSA-N 278.280 0.843 0 40 CCAB C[C@@H](Cn1cccn1)NS(=O)(=O)N1CCCCC1 44917578 SRQJTXLYPZOJQV-NSHDSACASA-N 272.374 0.592 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)CN1CCCCCC1=O 48234272 KQNOJDJNDOUWDR-LBPRGKRZSA-N 278.356 0.790 0 40 CCAB O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)CCN1 7216323 ZQDQFULSSHTIBX-UHFFFAOYSA-N 274.729 0.461 0 40 CCAB O=C1CS[C@@]2(CCS(=O)(=O)C2)N1Cc1ccco1 5183751 CNRJVEBWLGSKNX-LLVKDONJSA-N 287.362 0.870 0 40 CCAB CC(=O)N1CCC(C(=O)NCCN(C)C2CC2)CC1 65437531 LRDPFZQNUPOVHF-UHFFFAOYSA-N 267.373 0.455 0 40 CCAB CCc1noc(Cn2cnc3c(cnn3C)c2=O)n1 29143003 YNLCSDCFIYTGDU-UHFFFAOYSA-N 260.257 0.124 0 40 CCAB CC(=O)C(C)(C)C12C(=O)N=C(O)C1C(O)=NC2=O 96336674 QQRRCYHTTBSQKV-UHFFFAOYSA-N 252.226 0.198 0 40 CCAB CCCN(C)CCC(=O)N1CCN(CC(C)(C)O)CC1 71882234 LVQJRONKGXPULZ-UHFFFAOYSA-N 285.432 0.633 0 40 CCAB O=C(NCC[S@@](=O)c1ccccc1)N1CCOCC1 95957613 HGQGZWHJHPDVQH-IBGZPJMESA-N 282.365 0.836 0 40 CCAB CCNC(=O)CN1CCN([C@@H](C)c2nc(CC)no2)CC1 95948471 IHJGYXNFSLALJB-NSHDSACASA-N 295.387 0.447 0 40 CCAB CCn1nccc1CN(C)S(=O)(=O)c1cn(C)nc1C 36611151 LUFAXYUAVNUVOB-UHFFFAOYSA-N 297.384 0.766 0 40 CCAB CCOC(=O)c1ccc(Sc2nncn2N)c(N)c1 70462381 ZMFANONNONCWHN-UHFFFAOYSA-N 279.325 0.902 0 40 CCAB CCOc1ccccc1S(=O)(=O)N[C@H]1CNC(=O)C1 75158345 PVYGRIKWGWXXDX-SECBINFHSA-N 284.337 0.252 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(CN)CO 218024144 ZFBNGVXDRRNQFY-YNEHKIRRSA-N 269.366 0.525 0 40 CCAB Cc1n[nH]c(N[C@@H](CO)Cc2ccccc2)nc1=O 72260035 SZMABDWTPRKUQG-LLVKDONJSA-N 260.297 0.489 0 40 CCAB O=C(NCCCn1ccnc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 35206556 XKOJXENWDLLGAY-VOAKCMCISA-N 289.335 0.912 0 40 CCAB CCc1nsc(N2CCN([C@H]3C[C@H](C)OC3=O)CC2)n1 76063492 CODIYLDTXNDEAQ-UWVGGRQHSA-N 296.396 0.927 0 40 CCAB Cc1nc2c(NCc3cnn(C)c3)nc(N)nc2n1C 72240950 NQUXAJWGPDZAKI-UHFFFAOYSA-N 272.316 0.600 0 40 CCAB O=C(NCc1cc[nH]n1)N1CCOC[C@@H]1C1CC1 89890583 WOWGSKZLNBOQCF-LLVKDONJSA-N 250.302 0.730 0 40 CCAB COC(=O)c1ccc(NC(=O)NCC(=O)NC2CC2)cc1 48006843 IIZSLFFUXGHODW-UHFFFAOYSA-N 291.307 0.873 0 40 CCAB CS(=O)(=O)N1CCC(c2nnc(S)[nH]2)CC1 224970709 DHBYTHXSWMWJIW-UHFFFAOYSA-N 262.360 0.232 0 40 CCAB CCNC(=O)Cn1c(NCCO)nc2ccccc21 49874812 IQWWRFMYCGLQST-UHFFFAOYSA-N 262.313 0.577 0 40 CCAB CN(C)C(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 222543422 WAZAPSKKBUZANI-LLVKDONJSA-N 270.354 0.707 0 40 CCAB O=C(NCC[C@@H](O)c1ccco1)C(=O)Nc1cccnc1 77112002 OQQXUJYUJTUTHC-LLVKDONJSA-N 289.291 0.853 0 40 CCAB Cc1cc(S(=O)(=O)N2CC(n3ccnn3)C2)ccc1F 225694152 UVAASZOZRACVFD-UHFFFAOYSA-N 296.327 0.971 0 40 CCAB C[C@@H]1CN(Cc2ccccc2F)C[C@@H](C(N)=O)O1 89496848 RQEURHBQNOSDOS-SKDRFNHKSA-N 252.289 0.900 0 40 CCAB Cc1ccc(CCS(=O)(=O)C[C@@H](O)CO)cc1 96452962 JJNHMTKCIXEVAN-LBPRGKRZSA-N 258.339 0.306 0 40 CCAB O=C(CCO)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1 96245262 UKPXOJXILGGTBD-AAEUAGOBSA-N 274.320 0.490 0 40 CCAB CCN(CC)C[C@@H]1CN(C(N)=O)Cc2nccn2C1 96188307 IOWBEXWCCCJLRM-NSHDSACASA-N 265.361 0.735 0 40 CCAB CCOC(=O)[C@H](N)C1CN(C(=O)OC(C)(C)C)C1 95627133 OTYJDAFNUSUROD-SECBINFHSA-N 258.318 0.744 0 40 CCAB CN(C)C[C@H]1CO[C@]2(COCCN(C(=O)N(C)C)C2)C1 96051969 KQWLFWSXISIVSO-GXTWGEPZSA-N 285.388 0.337 0 40 CCAB O=C(CO)N1C[C@H]2CCN(C(=O)c3cscn3)C[C@@H]2C1 96249181 HXBURKVAPNRYIW-NXEZZACHSA-N 295.364 0.056 0 40 CCAB O=C(NCC(F)F)[C@H]1CN(c2ccc(F)cc2)CCN1 257212213 CCJVCXWVUNXEQZ-LLVKDONJSA-N 287.285 0.985 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)c2ccco2)Cc2ccnn21 585111685 FMUWQWWLEGZAPW-LLVKDONJSA-N 288.307 0.809 0 40 CCAB C[C@H](c1ccco1)N(C)S(=O)(=O)N1CCOCC1 69094161 XJQYJQBJPHENQG-SNVBAGLBSA-N 274.342 0.849 0 40 CCAB COC[C@H](O)CN(C)C[C@H](O)c1cccc(F)c1 96424668 QYRDPUZFLMJLPS-OLZOCXBDSA-N 257.305 0.798 0 40 CCAB CCCCS(=O)(=O)NC[C@@](C)(O)CCOC 172662410 WJTWDSLUGBUORA-JTQLQIEISA-N 253.364 0.493 0 40 CCAB COc1cccc(OC[C@H](O)CN2CCOCC2)c1 20806348 XICDCMGGLNRFSN-GFCCVEGCSA-N 267.325 0.767 0 40 CCAB CSc1nc(=N)n2nc(-c3nccs3)nc2[nH]1 1772714939 IGYQTHGJLUFKNZ-UHFFFAOYSA-N 265.327 0.777 0 40 CCAB CCCCS(=O)(=O)CC[C@@H](N)P(=O)(O)O 5784112 OOQUOFRFPNHGFJ-ZETCQYMHSA-N 259.264 0.054 0 40 CCAB COC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 169668257 ZKPHYUDUHAIMCK-WDEREUQCSA-N 262.309 0.440 0 40 CCAB COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)c1cnco1 2056225024 UIVXFRKWPAOBAA-ZANVPECISA-N 279.296 0.042 0 40 CCAB C[C@@H]1C[C@H](O)[C@@H]2C(=O)[C@H]3[C@H](CCC[C@H]3O)C(=O)[C@@H]2C1 2060993468 DBECWZVQGPGPSF-SIWOCNDOSA-N 266.337 0.939 0 40 CCAB COc1ccccc1NC(=O)C(=O)NCC(OC)OC 4583762 NPROYLVCQHSDCU-UHFFFAOYSA-N 282.296 0.369 0 40 CCAB CC(=O)N[C@H]1CCc2onc(C(=O)NC(C)C)c2C1 2055745686 UPEVNDWDKFBYPA-VIFPVBQESA-N 265.313 0.806 0 40 CCAB CCOC(=O)CNC(=O)c1ccc(O[C@@H]2CCOC2)nc1 225707518 NHBUSENHRAROEU-LLVKDONJSA-N 294.307 0.542 0 40 CCAB O=C1NCCN1C(=O)N1[C@H]2CC[C@H]1CC(n1ccnn1)C2 618255797 ZHGZOLXWLXDYCP-UWVGGRQHSA-N 290.327 0.591 0 40 CCAB Cc1ncc(-c2cnc(N3CCNC(=O)C3)nc2)cn1 2298048409 BCOSVLJOCSACSC-UHFFFAOYSA-N 270.296 0.178 0 40 CCAB COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(O)c1 65616 PDEZJWFTRHIVNH-NSHDSACASA-N 287.279 0.841 0 40 CCAB OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)C[C@H]1O 402818 PGEULCIODBNODW-VQVTYTSYSA-N 270.676 0.120 0 40 CCAB NNc1c(Cl)c(=O)n(-c2ccccc2)[nH]c1=O 408469 VDGJVZNZDAZYGB-UHFFFAOYSA-N 252.661 0.465 0 40 CCAB C[C@H]1CN(C(=O)c2nn(C)cc2C(=O)O)C[C@@H](C)O1 20614431 FPFFNWVHHLAVLV-OCAPTIKFSA-N 267.285 0.368 0 40 CCAB CCSC(C[C@H](O)[C@@H](O)[C@H](O)CO)SCC 4758367 VDHMMJYSSOXQQM-QXFUBDJGSA-N 270.416 0.284 0 40 CCAB O=C(CCCNC(=O)C1CC1)OCCc1cn[nH]c1 89764508 IUJGBTAVFFRDLW-UHFFFAOYSA-N 265.313 0.802 0 40 CCAB Cc1noc(C)c1CCNC(=O)c1nccnc1N 107354813 HYBPTAIFHTWYFP-UHFFFAOYSA-N 261.285 0.636 0 40 CCAB CC(C)(C)NC(=O)Cn1nc2c3ccccc3ncn2c1=O 57467176 LVUKUIJSKPOXPS-UHFFFAOYSA-N 299.334 0.959 0 40 CCAB CC(C)C[C@@H](NC(=O)c1ccn(C)c(=O)c1)C(=O)O 37430912 RPHWEFHFWUHUNE-SNVBAGLBSA-N 266.297 0.614 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)c3ccnnc3)C[C@@H]21 108526140 JWXCRPOLUWXXDU-RYUDHWBXSA-N 262.313 0.022 0 40 CCAB COC(=O)CN(C(C)C)S(=O)(=O)N1CCC[C@@H](C)C1 47952613 DDJSSIOJBLMZTQ-LLVKDONJSA-N 292.401 0.847 0 40 CCAB CCCc1nc(C)c(C(=O)N(C)CC(N)=O)s1 56982386 SFDCYFBGRBKRQQ-UHFFFAOYSA-N 255.343 0.961 0 40 CCAB O=C(CN1CCCC1=O)N1CCN(c2nccs2)CC1 44893976 VXWRKSLWJGHKRF-UHFFFAOYSA-N 294.380 0.414 0 40 CCAB CN(CCOc1cccc(Cl)c1)C(=O)[C@H]1C[C@@H](O)CN1 37802282 PEBFSAZAWPQCKS-DGCLKSJQSA-N 298.770 0.900 0 40 CCAB Cc1c(Cl)cccc1S(=O)(=O)N(C)CC(N)=O 44936195 FWBVGTNJZLHFCW-UHFFFAOYSA-N 276.745 0.754 0 40 CCAB CN1CCN(CCNC(=O)CC2CCCC2)CC1 58323322 HZVDHBVHSALQSB-UHFFFAOYSA-N 253.390 0.930 0 40 CCAB CCCO[C@H]1CCCN(C(=O)CCNS(C)(=O)=O)C1 58379447 ZKCKTKLHDNTVLK-NSHDSACASA-N 292.401 0.343 0 40 CCAB Cn1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)n1 12731194 COHILKHUFVYFDE-UHFFFAOYSA-N 283.291 0.769 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1n[nH]c2ccccc12 17638246 IGJJZXDHEZJPTI-QMMMGPOBSA-N 279.321 0.480 0 40 CCAB Nc1nc(Cl)cc(NCCC(=O)N2CCOCC2)n1 65433557 LFYMDPLAQNIDOE-UHFFFAOYSA-N 285.735 0.373 0 40 CCAB CNS(=O)(=O)CCCSc1nnc(C(C)C)n1C 65608768 XINQDEOBRHVGSS-UHFFFAOYSA-N 292.430 0.970 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)N[C@H](C)c1ccccc1 4682266 NIGFWPNPJZTESU-ZYHUDNBSSA-N 264.325 0.751 0 40 CCAB C[C@@H]1NCCN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@H]1C 71652563 LFZRDGRVNLECEI-UWVGGRQHSA-N 298.364 0.786 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@H](C)[C@@H]1CCC[C@@H](C)C1 83613683 SSSYNIZJOHYVGL-GMTAPVOTSA-N 276.402 0.867 0 40 CCAB C[C@@H](NC(=O)c1ccoc1)C(=O)NO[C@@H]1CCCCO1 84001479 FKGVPOHZSOXFEK-MWLCHTKSSA-N 282.296 0.972 0 40 CCAB COc1ccnc(N(C)CC2CCN(CCO)CC2)n1 71859541 GXBMZTSNMBMKOL-UHFFFAOYSA-N 280.372 0.626 0 40 CCAB CCNS(=O)(=O)CCNC(=O)c1ccc(N(C)C)cc1 71890858 SOWLWJMBRYVTGL-UHFFFAOYSA-N 299.396 0.422 0 40 CCAB CCCn1c(NCCN(C)C)nc2c1c(O)nc(=O)n2C 19913190 GWOCXSKQKZMNIB-UHFFFAOYSA-N 294.359 0.219 0 40 CCAB O=C(CN[C@H]1CCc2ncnn2C1)N1CCc2ccccc21 75603363 NWCAGIIAPFRDJX-ZDUSSCGKSA-N 297.362 0.772 0 40 CCAB CCc1n[nH]c([C@@H]2CN(CCn3cccn3)CCO2)n1 83830159 VNXVRHXXFFHLQG-NSHDSACASA-N 276.344 0.637 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)C[C@@H]3CCCO3)CCO2)n1 76044755 LJTNYSUNNYGLIT-WDEREUQCSA-N 280.328 0.582 0 40 CCAB O=C1CN(NC(=O)Nc2cccc(Cl)c2)C(=O)N1 96997151 WDYOLUFDQYHVJN-UHFFFAOYSA-N 268.660 0.928 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)COC[C@H]1CCCO1)C2 72279425 WXPZZKOASPDHNV-CHWSQXEVSA-N 293.367 0.818 0 40 CCAB CCNC(=O)CNc1nnnn1-c1ccc(C)cc1 97102978 QPPGAGVJXOPKGD-UHFFFAOYSA-N 260.301 0.519 0 40 CCAB CC(C)CNC(=O)N1CCCC[C@H]1CNS(C)(=O)=O 84544316 YZAVNUWYVIPCHA-NSHDSACASA-N 291.417 0.756 0 40 CCAB NC(=O)c1ccc(CN2CCC[C@H]2CS(N)(=O)=O)cc1 95397121 IAXQELUOKPBORH-LBPRGKRZSA-N 297.380 0.038 0 40 CCAB O=C(NC[C@@]1(O)CCOC1)c1cc(Cl)ccn1 95438463 LPSGPURISDDLDH-NSHDSACASA-N 256.689 0.616 0 40 CCAB Cc1nn(C)c(C)c1CNC(=O)c1ccc2nnnn2c1 79494114 IZTZXAMMXLJPJT-UHFFFAOYSA-N 285.311 0.405 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)Cc1ccc(F)cc1 88376047 TWILVRVYOBXAIF-NSHDSACASA-N 267.256 0.680 0 40 CCAB O=c1c(Cl)c(Cl)cnn1Cc1nnnn1C1CC1 73988238 ZOHSESKBLVQXIC-UHFFFAOYSA-N 287.110 0.920 0 40 CCAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)O 35135483 GGESJRPALMOKTL-LLVKDONJSA-N 279.292 0.752 0 40 CCAB O=C(COCC(F)(F)F)N[C@@H]1CCCCNC1=O 60501926 VHZAXPDZFQSTAS-SSDOTTSWSA-N 268.235 0.350 0 40 CCAB C[C@H](N)C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1 79391189 GYYFNARADWMCJY-UWVGGRQHSA-N 271.361 0.849 0 40 CCAB CN(C)C(=O)[C@@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 72355264 GKYBFLYHYAYGSU-AWEZNQCLSA-N 278.356 0.751 0 40 CCAB C[C@@H]1CC[C@H](C(=O)O)N1S(=O)(=O)c1cccnc1 650232388 YEOGDOZHWWJJSF-PSASIEDQSA-N 270.310 0.708 0 40 CCAB O=C(NCC1(O)CCOCC1)c1cnc2ccccc2n1 70638855 VRAIBTILYTXSCH-UHFFFAOYSA-N 287.319 0.901 0 40 CCAB O=C1O[C@@H]2C[C@H]1N(C(=O)Cn1c(=O)oc3ccccc31)C2 75162434 AOEFEZZDHRNUBM-PSASIEDQSA-N 288.259 0.121 0 40 CCAB Cc1cc(N2CCN(c3ncccn3)CC2)c2nncn2n1 32617580 ABJCXTDMSFHVJP-UHFFFAOYSA-N 296.338 0.549 0 40 CCAB Cn1cnc(C(=O)N2CCN(c3ccccn3)CC2)c1 178148666 UYPHGWRCEMSJFH-UHFFFAOYSA-N 271.324 0.778 0 40 CCAB NC[C@H]1CCN(c2ccc3c(c2)OCO3)S1(=O)=O 222543650 WRBLQOPTXAWWCM-SECBINFHSA-N 270.310 0.283 0 40 CCAB CCOC(=O)c1cnc(NC(=S)NCCO)nc1C 225196002 AVBFHBSNTZHPMR-UHFFFAOYSA-N 284.341 0.240 0 40 CCAB CN(CC(=O)NCC(F)(F)F)C(=O)c1ccccn1 48320187 CBOMPTPKXBTGDW-UHFFFAOYSA-N 275.230 0.832 0 40 CCAB c1cncc(NC[C@H]2CO[C@]3(CNCCOC3)C2)c1 96240435 MFWQEITVVREOIW-JSGCOSHPSA-N 263.341 0.889 0 40 CCAB N[C@@H]1CCN(c2cc(C(F)(F)F)nc3ncnn23)C1 96515948 LISRHVVYEUFYLD-ZCFIWIBFSA-N 272.234 0.681 0 40 CCAB O=C1NCCN(Cc2ccccc2)C12CCNCC2 96230233 WINDAQKQMRWXSQ-UHFFFAOYSA-N 259.353 0.741 0 40 CCAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@@H](C(=O)O)C1 96517438 VUOYIEKILHHPTK-SNVBAGLBSA-N 265.313 0.892 0 40 CCAB Cn1cnc2c1[C@@H](COCC1CC1)CN(S(C)(=O)=O)C2 96060253 OCIBXWYPXVVKGZ-LLVKDONJSA-N 299.396 0.706 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(CN)CO 252516049 PQYUHIBDQDXRFX-UTUOFQBUSA-N 289.784 0.788 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)[C@@]2(C)CCCCN2C)C1 257329032 XICQKKIWHGZFEN-CABCVRRESA-N 283.416 0.386 0 40 CCAB CN1CCN(C(=O)C2CCCCC2)C[C@@H]1C(N)=O 257293926 QRTFJOKCZIXAKT-LLVKDONJSA-N 253.346 0.195 0 40 CCAB Cc1cc(C(=O)NC[C@H]2CCOC2)ccc1-n1cnnn1 41366744 VSSXMDUVIHBMLW-LLVKDONJSA-N 287.323 0.737 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1CCO 257264832 LWDOAAPKFVGSCY-VIFPVBQESA-N 273.358 0.333 0 40 CCAB COc1ccc([C@@H]2CNCCN2CC(=O)O)cc1 675082481 VOLKLYNLZZPUDM-LBPRGKRZSA-N 250.298 0.726 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1CCS(=O)(=O)C1 48263315 RTKSMKCQFLHDRF-WDEREUQCSA-N 275.370 0.306 0 40 CCAB C[C@H]1CN(C(=O)C2=COCCC2)C[C@H]1N1CCOCC1 76056610 VUKNSNOQFOWSSG-GXTWGEPZSA-N 280.368 0.860 0 40 CCAB C[C@H](O)CN1CCN(C[C@H](O)c2cccc(F)c2)CC1 75132651 OOAATVMBLHIVCC-WFASDCNBSA-N 282.359 0.858 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)NC2=O)c(C)c1 89756403 KTEBLLAPQFAVPL-SNVBAGLBSA-N 296.348 0.387 0 40 CCAB CN1CCN(c2ncnc3c2ccc(=O)n3C)CC1 225549092 ONHQHYLNJIGNRE-UHFFFAOYSA-N 259.313 0.080 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NN(C)C)cc1 5613354 HUKDEUZZZBXGNC-UHFFFAOYSA-N 257.315 0.400 0 40 CCAB O=S1(=O)N[C@@H]([C@@H]2CCCN2)Nc2ccccc21 13568155 UCXJLOUXZFBMNX-ONGXEEELSA-N 253.327 0.469 0 40 CCAB CCOC(CNc1cnc(NC(C)=O)[nH]c1=O)OCC 18188346 DXZDCSHGOGNCEI-UHFFFAOYSA-N 284.316 0.539 0 40 CCAB CC1(C)C[C@@H]2[C@H](O)C3=C(C[C@](C)(O)[C@@H]2C1)C(=O)O[C@H]3O 253387545 MWDNWQAVYQDZQI-RKDJDTAZSA-N 282.336 0.726 0 40 CCAB biogenic,in-vitro CC1(C)C[C@@H]2[C@H](O)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)O[C@@H]3O 253387547 MWDNWQAVYQDZQI-WXVLWKRNSA-N 282.336 0.726 0 40 CCAB biogenic,in-vitro CCn1nc(C(=O)N2CC[C@](O)(CN(C)C)C2)cc1C 257217318 CYLSNMBXAYYPDE-AWEZNQCLSA-N 280.372 0.350 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCn2nccc2C1 238944178 WGSKVHUDEPOUJU-UHFFFAOYSA-N 282.325 0.692 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N[C@@](C)(C(=O)O)C1CC1 36980742 VMWPVIFSSNQJBZ-CQSZACIVSA-N 279.340 0.949 0 40 CCAB CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1ccccc1 4107528 WTZFAWJRPXNOMR-LBPRGKRZSA-N 298.364 0.565 0 40 CCAB Cc1ccc(NC(=O)Cn2cnc3c(nnn3C)c2=O)cc1 13531117 VPMGRWNRHXUDQH-UHFFFAOYSA-N 298.306 0.472 0 40 CCAB CO[C@@H](CNC(=O)C(N)=O)c1ccccc1Cl 206855185 TXPUOTFALIAHCS-VIFPVBQESA-N 256.689 0.629 0 40 CCAB O=C1NCCN1C(=O)N1CCC[C@H](Oc2ccncn2)C1 575609142 JPAKIVGOSBBTSJ-JTQLQIEISA-N 291.311 0.465 0 40 CCAB O=C(NCc1ccc(N2CCOCC2)nc1)n1ccnc1 20283145 SKJRIBVHEKGAQI-UHFFFAOYSA-N 287.323 0.873 0 40 CCAB CC(C)CC(=O)N1CCC(NC(=O)c2cn[nH]n2)CC1 51384728 VDWVKSTYAWPCGF-UHFFFAOYSA-N 279.344 0.572 0 40 CCAB C[C@H](CNC(=O)N(C)Cc1cnn(C)c1)N1CCOCC1 46264779 AGWDVLDDFMZBLH-GFCCVEGCSA-N 295.387 0.282 0 40 CCAB O=C(NCCc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1 51673751 DUTBDCBBTRFPGL-LLVKDONJSA-N 298.364 0.421 0 40 CCAB COc1cc([C@H]2C=C(C(=O)O)Nc3nnnn32)ccc1O 101675223 WGYDHDHFFVJUNU-MRVPVSSYSA-N 289.251 0.371 0 40 CCAB NC(=O)c1cc(S(=O)(=O)N2CCSCC2)cs1 6681516 ZSTCGNYSIAMDDQ-UHFFFAOYSA-N 292.407 0.585 0 40 CCAB CC(C)CCn1c(=O)c2cccnc2n(CC(N)=O)c1=O 6805194 QWMMEKPEYMJYRK-UHFFFAOYSA-N 290.323 0.090 0 40 CCAB CNC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO 21783333 JREXWKBMMWEEKN-UHFFFAOYSA-N 266.688 0.773 0 40 CCAB Cc1cc(C(=O)Nc2cccc3c2C(=O)NC3=O)n(C)n1 9123196 LNVDMHDPXFITBK-UHFFFAOYSA-N 284.275 0.864 0 40 CCAB CC(C)(C)n1nnc(CCc2nnn(C(C)(C)C)n2)n1 523450 YCJHNOZWGJENJV-UHFFFAOYSA-N 278.364 0.955 0 40 CCAB CS(=O)(=O)NC(=O)COc1ccc2c(c1)CCC(=O)N2 42280065 ONHWZMVBNUIBDN-UHFFFAOYSA-N 298.320 0.026 0 40 CCAB CS(=O)(=O)N1CC[C@]2(C[C@@H](Oc3ncccn3)CO2)C1 107225885 SSYCGYMSJLNBJI-PWSUYJOCSA-N 299.352 0.048 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1 42469883 JXADPCCHQGFNKG-SNVBAGLBSA-N 260.359 0.184 0 40 CCAB O=S1(=O)C[C@@H](Nc2ccc3c(c2)OCCO3)[C@@H](O)C1 1292799 UKLUNLFRJFPYCX-ZJUUUORDSA-N 285.321 0.028 0 40 CCAB Cc1ccc([C@H](NC(=O)CN(C)CC(N)=O)C2CC2)cc1 47496202 OLUCAYYAYXKFJK-INIZCTEOSA-N 289.379 0.979 0 40 CCAB CCc1cnc(CN(C)[C@H]2CCN(C[C@@H](O)COC)C2)o1 107142837 RIWOUXFCETYLNJ-QWHCGFSZSA-N 297.399 0.750 0 40 CCAB C[C@]1(NC(=O)c2cccc(C(=O)O)n2)CCS(=O)(=O)C1 44882908 FBIRCVZJEOEZGV-LBPRGKRZSA-N 298.320 0.087 0 40 CCAB Cn1cccc1C(=O)NC(=O)CSc1ncccn1 10218664 DJRQQPFPSKPFDL-UHFFFAOYSA-N 276.321 0.864 0 40 CCAB CC(C)C(=O)NCCNC(=O)[C@@H]1Cc2ccccc2O1 12763608 YBOFKQLLOQVCPV-ZDUSSCGKSA-N 276.336 0.879 0 40 CCAB NC(=O)c1ccc(CNC(=O)NCc2cc[nH]n2)cc1 48272611 YEPKJUFZZBRHSX-UHFFFAOYSA-N 273.296 0.508 0 40 CCAB CC(C)(CO)NC[C@@H](O)COCc1ccc2c(c1)OCO2 26781251 GWQWAZWQKDLPJP-GFCCVEGCSA-N 297.351 0.653 0 40 CCAB CCOCCN1CCN(CCCS(C)(=O)=O)C[C@@H]1C 69779172 XWROLMBYDOROSJ-ZDUSSCGKSA-N 292.445 0.464 0 40 CCAB CC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 6369181 RSKMQTYYSWAMBT-YMTOWFKASA-N 296.323 0.619 0 40 CCAB O=C([C@@H]1CCCO1)N1CCN(c2nccs2)CC1 65412425 VKZWRKBSAYPNLD-JTQLQIEISA-N 267.354 0.971 0 40 CCAB O=C1COc2ccc(S(=O)(=O)NC3CC3)cc2N1 4520354 CMHCQNMPKSQCCO-UHFFFAOYSA-N 268.294 0.458 0 40 CCAB C[C@H]1C[C@@H](C)CN(Cc2nc(N)nc(N(C)C)n2)C1 14245112 XCUJQKCZUHQRMB-AOOOYVTPSA-N 264.377 0.998 0 40 CCAB in-vitro CCOc1ccc(NC(=O)C(=O)N[C@@H](CC)CO)cc1 4705211 HLYPIELJBBZPGZ-JTQLQIEISA-N 280.324 0.911 0 40 CCAB C[C@@H]1CN(C)CCN1[C@H](C(=O)NC(N)=O)c1ccccc1 89938900 ICOHVCDQERHHSL-YPMHNXCESA-N 290.367 0.559 0 40 CCAB c1ccc(CCN2CCO[C@H](Cn3cncn3)C2)nc1 71878754 VAMGSGBXQSIHMR-AWEZNQCLSA-N 273.340 0.617 0 40 CCAB CC(C)C(=O)NC[C@H]1CCCN(CCC(=O)O)C1 71859381 GJBLSIBPCQZCKQ-LLVKDONJSA-N 256.346 0.945 0 40 CCAB O=C(NC[C@@H](O)CO)c1ccccc1OC[C@@H]1CCCO1 84500094 VKHBZUGWHQAJIR-NEPJUHHUSA-N 295.335 0.327 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1CC1CCCC1 95350418 DEAIXRWKWYESQC-LLVKDONJSA-N 254.330 0.540 0 40 CCAB COC[C@H]1CN(c2ccc3nccnc3n2)CCO1 95403283 PDXHFIAWOZAGRJ-SNVBAGLBSA-N 260.297 0.876 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CN(C)CCNC(=O)N(C)C 95456028 FXHPZMXIEJIKSE-CHWSQXEVSA-N 298.431 0.884 0 40 CCAB O=C(NCc1noc(C2CC2)n1)c1cnns1 95449670 FXIRSMQUJWDSKX-UHFFFAOYSA-N 251.271 0.729 0 40 CCAB Cc1ccn(-c2ccc(N3CCS(=O)(=O)CC3)nn2)n1 84927193 HCFKBVDNUVIJJP-UHFFFAOYSA-N 293.352 0.206 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@@H]3CCC[C@@H]3N)CC2)on1 85367534 XKDLAZYJQAHGLI-KGLIPLIRSA-N 292.383 0.755 0 40 CCAB CN(C)[C@@H]1CO[C@H](CNC(=O)c2cccs2)[C@H]1O 77264177 NURCBIQEPKXAJF-KKZNHRDASA-N 270.354 0.168 0 40 CCAB biogenic,in-vitro CC(C)OC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 32598152 RPEJTYOCSHRQLA-QCMRWSPLSA-N 263.293 0.745 0 40 CCAB O=C(CN1C(=O)CCC1=O)N1CCC2(CC1)OCCS2 70637226 OFGFUJPFSKPYNP-UHFFFAOYSA-N 298.364 0.218 0 40 CCAB Cn1cc(S(=O)(=O)N2CCC[C@@H]2c2cc[nH]n2)cn1 72364558 YNASIABLPGBWKE-LLVKDONJSA-N 281.341 0.669 0 40 CCAB Cc1nc(N)cc([C@@H]2CN(c3cnccn3)CCO2)n1 72387705 CIOHNQBZJOMDIN-NSHDSACASA-N 272.312 0.735 0 40 CCAB CCc1noc([C@H]2CCCN(C(=O)Cn3cnnn3)C2)n1 46087494 JICQSKFVRIGIBQ-VIFPVBQESA-N 291.315 0.025 0 40 CCAB COc1ccccc1-n1ccnc(N2CC[C@@H](N)C2)c1=O 96530593 JDSQPUZLLIRJAM-LLVKDONJSA-N 286.335 0.779 0 40 CCAB COC(=O)CN1CCNC(=O)[C@H]1c1ccccc1Cl 96502312 YKMNAYRMFIHOLS-GFCCVEGCSA-N 282.727 0.986 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccccc1C 96525260 GIVJOZGVHNWQCA-NEPJUHHUSA-N 257.355 0.790 0 40 CCAB Cc1ccc(NC[C@@H]2CO[C@]3(CNCCOC3)C2)nn1 96078495 ILXBVBMHANGOOD-OCCSQVGLSA-N 278.356 0.592 0 40 CCAB Cc1nc(C)c2c(n1)CCN(C(=O)c1nc[nH]n1)CC2 96083776 FNQIQXHTXBWEIJ-UHFFFAOYSA-N 272.312 0.453 0 40 CCAB O[C@H](CNc1ncc(Cl)cn1)CN1CCOCC1 96449384 IOFWKLILTXMVJD-SNVBAGLBSA-N 272.736 0.235 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H]1O 257317107 VILLPGJXYWWFLH-IRUJWGPZSA-N 279.292 0.683 0 40 CCAB CN1CCN(C(=O)CCc2ccc(F)cc2)C[C@@H]1C(N)=O 257336886 YQLINEPRNTVLJK-CYBMUJFWSA-N 293.342 0.386 0 40 CCAB NCCC(=O)N1CCO[C@H](CCc2ccnc(N)c2)C1 257244032 IJOMKVDGRNFMAT-GFCCVEGCSA-N 278.356 0.173 0 40 CCAB CC(C)C(=O)N[C@H]1CCN(Cc2ncc[nH]2)CC[C@@H]1O 257277832 NZQKQLPXXGGPBU-RYUDHWBXSA-N 280.372 0.507 0 40 CCAB CCOc1ccc2nnc(CNC(=O)c3ccn[nH]3)n2n1 252484686 GEPYNDDLZQNTTO-UHFFFAOYSA-N 287.283 0.176 0 40 CCAB O=C(O)CCC(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 257299695 RRCIUHSYEVDBPN-VXGBXAGGSA-N 297.282 0.641 0 40 CCAB CCNC(=O)NCCN1c2ccccc2N(C)S1(=O)=O 253471164 BIYLTCNQEFOVBH-UHFFFAOYSA-N 298.368 0.507 0 40 CCAB Cc1cnccc1CN1CC[C@H]2OCC(=O)N(C)[C@H]2C1 257265398 LYMVBEAXEIDSNJ-UONOGXRCSA-N 275.352 0.822 0 40 CCAB CO[C@@H]1CCN(Cc2ccccn2)C[C@H]1CC(N)=O 585274822 ORYHJNCCNROAHP-DGCLKSJQSA-N 263.341 0.794 0 40 CCAB C[C@@H]1Nc2ncnn2[C@@H](c2cccc(O)c2)[C@H]1C(N)=O 96118941 FKTLQDPDLJDNRA-SWPVVBRQSA-N 273.296 0.489 0 40 CCAB C[C@H]1CN(C(=O)CN(C)[C@@H](C)C(=O)O)C[C@@H](C)O1 54070459 AHFRKCSVWPUHOA-AEJSXWLSSA-N 258.318 0.027 0 40 CCAB CNc1cc(C)nc([C@H]2CCCN2S(C)(=O)=O)n1 72348497 SPTDDPASHMFPCG-SECBINFHSA-N 270.358 0.923 0 40 CCAB COC(=O)c1cc(Br)n2ncnc(N)c12 91692649 IGSXJFCPRYYGEP-UHFFFAOYSA-N 271.074 0.861 0 40 CCAB CCOCC(=O)NCc1nn(C)c2c1CCCC2 96099090 YNPMJUUGDIPEKC-UHFFFAOYSA-N 251.330 0.952 0 40 CCAB CN(C)c1nccc(N[C@H]2CCCS(=O)(=O)C2)n1 85431829 MNHBCMASYOZADJ-VIFPVBQESA-N 270.358 0.532 0 40 CCAB COc1cc(N2CCN(c3ncc(F)cn3)CC2)ncn1 274108792 YADOAIVBBZEHCK-UHFFFAOYSA-N 290.302 0.741 0 40 CCAB CN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1nccnc1N 69571167 BPDZCVYHKYEVAC-QWRGUYRKSA-N 275.356 0.758 0 40 CCAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(=O)n(C)c1)C(=O)OC 84721497 SCZUJHCPEPQVOB-BXKDBHETSA-N 280.324 0.703 0 40 CCAB CCOC(=O)C(=O)NCC(=O)c1ccc(F)cc1 202422497 WFUJNRRYEQJKIR-UHFFFAOYSA-N 253.229 0.688 0 40 CCAB CC(C)Nc1ccc(C(=O)O)cc1S(N)(=O)=O 215830575 RIMXGFMCMXJWER-UHFFFAOYSA-N 258.299 0.853 0 40 CCAB COc1ccc(N2C(=O)C[S@@](=O)[C@H](C)C2=O)cc1 5211366 MXFYEYJWJACGJG-CVJBHZAOSA-N 267.306 0.706 0 40 CCAB CCCCO[C@H]1NC(=O)NC(=O)[C@]1(F)C(=O)OCC 5618829 QYIJQWZDUJULHZ-LDYMZIIASA-N 276.264 0.240 0 40 CCAB CN1C(=O)c2ccc(NC(=O)c3ccnn3C)cc2C1=O 13655863 FXQUJWFBYKTNOD-UHFFFAOYSA-N 284.275 0.898 0 40 CCAB O=C(O)[C@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1 19434103 QYLRZWNHMRBMPR-QMMMGPOBSA-N 250.254 0.312 0 40 CCAB C[C@@H]1C[C@@H](C)CN(CCNC(=O)c2nonc2N)C1 19462566 XXDINFVFQBGFTE-RKDXNWHRSA-N 267.333 0.360 0 40 CCAB Cc1nonc1NC(=O)CN1CCC[C@@H](N2CCCC2)C1 19655659 HJRCBXDZSJAPCM-GFCCVEGCSA-N 293.371 0.877 0 40 CCAB Cc1cc(C)nc(O[C@@H]2CCN(S(C)(=O)=O)C2)n1 390828639 SLPOQCIWTFITHL-SNVBAGLBSA-N 271.342 0.506 0 40 CCAB Fc1cncnc1N1C[C@@H]2CN(c3cnccn3)C[C@H]2C1 1888853688 NXWOWNDETOBUEI-QWRGUYRKSA-N 286.314 0.978 0 40 CCAB Cc1nc(CN2CCO[C@@H](C(=O)N3CCCCC3)C2)no1 1888910345 GTPMDHVWENITFU-GFCCVEGCSA-N 294.355 0.591 0 40 CCAB Cn1cc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)nn1 1848744976 UKPBBROOTQGDNW-UHFFFAOYSA-N 280.719 0.437 0 40 CCAB Cn1cc(C(=O)N2CCC3(CC2)OCCO3)cn1 28023855 HJSJQFMRHVVEJU-UHFFFAOYSA-N 251.286 0.399 0 40 CCAB COC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 24256462 LMKSOKDDRYIVJY-UHFFFAOYSA-N 298.364 0.409 0 40 CCAB CC(C)NC(=O)[C@H](C)N1CCN(c2cnccn2)CC1 42632936 XJPQFSBOAPNWFX-LBPRGKRZSA-N 277.372 0.512 0 40 CCAB COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)[C@@H]1CC1(C)C 2056224951 HZISNXLGYNDSSX-ZETOZRRWSA-N 280.368 0.786 0 40 CCAB C[C@@H]1C[C@H](O)[C@@H]2C(=O)[C@H]3[C@H](CCC[C@H]3O)C(=O)[C@H]2C1 2060993467 DBECWZVQGPGPSF-QLWXERKQSA-N 266.337 0.939 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)C1C[C@H](C)O[C@@H](C)C1 1548447995 CSKPBUXECMEBGB-FSZOTQKASA-N 256.346 0.293 0 40 CCAB COCC(=O)NCc1nnnn1-c1cccc(F)c1 10593269 MHNJVUOIHBJYDC-UHFFFAOYSA-N 265.248 0.064 0 40 CCAB CN(C)C(=O)c1ncn2c1CC[C@@H](C(=O)NCC1CC1)C2 2055713738 DXMOTWJWYQXRSW-LLVKDONJSA-N 290.367 0.674 0 40 CCAB O=S(=O)(NCc1cn(-c2cccnc2)nn1)C1CC1 575414590 YZJLJMLVUNBOLI-UHFFFAOYSA-N 279.325 0.244 0 40 CCAB CCOC(=O)C(=O)Nc1cccc(-n2nnnc2C)c1 40286723 DCPDHVYZYTWNMG-UHFFFAOYSA-N 275.268 0.472 0 40 CCAB O=C(CCc1ccccc1O)N[C@H]1CCS(=O)(=O)C1 40467950 WBYGZSDWOKCHLQ-NSHDSACASA-N 283.349 0.628 0 40 CCAB COC[C@@H](C)NC(=O)c1ccc(-n2cnnn2)c(C)c1 40510374 HPHMDQTXEZPDEL-SNVBAGLBSA-N 275.312 0.735 0 40 CCAB CS(=O)(=O)NCCC(=O)Nc1nc2ccccc2[nH]1 40520769 OCSRTOOMUBWMCC-UHFFFAOYSA-N 282.325 0.441 0 40 CCAB O=c1ccc(=O)n(CC[C@@H]2Nc3ccccc3CO2)[nH]1 6610037 BXTDQBCBGVOAFG-CYBMUJFWSA-N 273.292 0.895 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1 2619053 QHENZMYFROYGBF-ZETCQYMHSA-N 271.294 0.641 0 40 CCAB in-vitro O=C(NCCCn1cncn1)c1ccc2c(c1)OCCO2 41862096 NSELVMXZJFGTNF-UHFFFAOYSA-N 288.307 0.869 0 40 CCAB COC[C@H](C)NC(=O)CNC(=O)c1ccc2c(c1)OCO2 22624563 LKWXBUHXQGOEDU-VIFPVBQESA-N 294.307 0.296 0 40 CCAB C[C@]1(C(=O)NN2CCOCC2)CC1(Cl)Cl 2872838 MQNYTUDOBVAUPT-MRVPVSSYSA-N 253.129 0.934 0 40 CCAB Cn1nccc1CN1C[C@H](C(=O)NC2CC2)[C@H]2OCC[C@H]21 108531249 ZIJSPJMEWMMUOT-BFHYXJOUSA-N 290.367 0.288 0 40 CCAB C[C@H](Cn1cccn1)N[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 106624802 PVSLXIVFSAGTSL-AAVRWANBSA-N 294.399 0.886 0 40 CCAB CCCCn1c(S[C@H]2CCOC2=O)n[nH]c1=O 26263878 KRESMTAVFCVKPW-ZETCQYMHSA-N 257.315 0.779 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(c3ncc(C)cn3)C[C@H]1O2 106905295 BSLGWIXOSNDEFH-GARJFASQSA-N 262.313 0.125 0 40 CCAB O=C1Nc2ccccc2[C@@H]1[C@H]1CCN(C(=O)CO)C1 107809913 SDXGQZKAKWNDQO-ZANVPECISA-N 260.293 0.563 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCCc2c[nH]c3ccccc23)C1 57159927 UFAAYWBOLAACQX-KBPBESRZSA-N 294.376 0.458 0 40 CCAB NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21 26421670 COZRTPUSROLJNW-UHFFFAOYSA-N 287.298 0.739 0 40 CCAB Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2)cc1F 35412880 SCBXCLDKTOBPCG-PWSUYJOCSA-N 252.289 0.473 0 40 CCAB COC(=O)[C@H]1CCCCN1CC(=O)N1CCO[C@@H](C)C1 44892756 SCFRKLHZDNCDMZ-NWDGAFQWSA-N 284.356 0.261 0 40 CCAB O=C(CSc1cccc[n+]1[O-])N1CCOCC1 3223284 NZRZAIFZCRFTSE-UHFFFAOYSA-N 254.311 0.271 0 40 CCAB O=C(NCCc1ccco1)c1cnc2n(c1=O)CCS2 48331454 NQKBGJFPQIZAPU-UHFFFAOYSA-N 291.332 0.915 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2sccc2C)n2nnnc2N1 13125230 KKRVJOACZZQXLN-QMMMGPOBSA-N 276.325 0.817 0 40 CCAB c1nc2n(n1)C[C@@H](NCc1cnc(N3CCCC3)nc1)CC2 69488903 URUBAVGOQBSXJI-ZDUSSCGKSA-N 299.382 0.773 0 40 CCAB NC[P@@](=O)(O)[C@@H]1Cc2ccccc2[C@@H]1C(=O)O 5477782 TVSBYGLGUHPQCV-ZJUUUORDSA-N 255.210 0.966 0 40 CCAB CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cn1 4944992 GOOBIKOWUWDCJO-VIFPVBQESA-N 287.341 0.388 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)N[C@H](C)Cn1ccnc1 89904420 LGBWVQMYHBBHEC-CHWSQXEVSA-N 295.387 0.292 0 40 CCAB Cn1cc(-c2csc(NC(=O)Cn3cnnn3)n2)cn1 72295450 DKOOWZRBZYZUKC-UHFFFAOYSA-N 290.312 0.169 0 40 CCAB C[C@@H](O)CN1CCN(CC(=O)Nc2ccncc2)C[C@H]1C 71864617 HVHRISYUIODRGS-CHWSQXEVSA-N 292.383 0.407 0 40 CCAB O[C@H](COCc1ccccc1)CN1CCNCC1 19909025 YIHQJPKHTNNGBO-AWEZNQCLSA-N 250.342 0.469 0 40 CCAB CN(CCC(=O)NC1CC1)C(=O)c1n[nH]c2c1CCC2 97212462 PWGCYRCZJXCVOL-UHFFFAOYSA-N 276.340 0.639 0 40 CCAB CN(C)S(=O)(=O)N[C@@H](CCCO)c1ccccc1 95433189 LHMVMPQVUYCLIW-LBPRGKRZSA-N 272.370 0.896 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)COC1CCCC1 78911094 IKQQLBHDIFJKFR-UHFFFAOYSA-N 254.330 0.683 0 40 CCAB COc1ccc(CC(=O)N[C@@H]2CCC(=O)NC2=O)cc1 75278302 WRWTXXUFAZTFNO-LLVKDONJSA-N 276.292 0.159 0 40 CCAB COCCN1CCN(Cc2cnc(C)nc2)CC1 72397871 OEJMJGROFBRXRD-UHFFFAOYSA-N 250.346 0.549 0 40 CCAB CN1CCN(C(=O)[C@H]2CCNC(=O)C2)Cc2ccccc21 89382836 QWVSEJKCKJNKRV-LBPRGKRZSA-N 287.363 0.991 0 40 CCAB COC(=O)[C@@]1(C)CCN(C[C@@H](O)C(F)(F)F)C1 195564302 LCVIBLULVYCUII-APPZFPTMSA-N 255.236 0.795 0 40 CCAB Cc1cncn(CCNS(=O)(=O)c2ccccc2)c1=O 96119198 JLFNXMRNCAPPFC-UHFFFAOYSA-N 293.348 0.530 0 40 CCAB COC1CC(NC[C@@H]2CCCC[C@H]2NS(C)(=O)=O)C1 332455028 NGOZSMLWWZNMAW-YWPUVAFDSA-N 290.429 0.861 0 40 CCAB Cn1cccc1C(=O)N1CC[C@H]2[C@H]1CCN2S(C)(=O)=O 96184495 DVDTZWKWGNUQAR-MNOVXSKESA-N 297.380 0.274 0 40 CCAB CC(C)c1noc(OCCS(=O)(=O)N(C)C)n1 330580843 QHBOFKHHQPAIHQ-UHFFFAOYSA-N 263.319 0.463 0 40 CCAB COc1ccc(C(=O)NCCn2nccn2)cc1OC 238947018 WNHAHEZHRHHERB-UHFFFAOYSA-N 276.296 0.725 0 40 CCAB O=C1CC[C@@H](C(=O)N2CC[C@@H](Oc3cnsn3)C2)CN1 618256167 DQBOENLGCXRNGA-RKDXNWHRSA-N 296.352 0.044 0 40 CCAB COCC(=O)N[C@@H]1CN(C2CCCCC2)C[C@H]1O 257201111 AGISYDXECXTYLZ-VXGBXAGGSA-N 256.346 0.127 0 40 CCAB CCn1cc(CNc2cc(C(N)=O)n(C)n2)c(C)n1 256052539 NTAKJYUDYDZAJQ-UHFFFAOYSA-N 262.317 0.656 0 40 CCAB Cc1oncc1CNC(=O)c1cccc(-n2cnnn2)c1 575608845 LELXZKDDOASPIA-UHFFFAOYSA-N 284.279 0.889 0 40 CCAB Cc1ccccc1C[C@]1(CO)CN(CC(=O)O)CCO1 585276887 SMXSGPFUYPQEGE-OAHLLOKOSA-N 279.336 0.685 0 40 CCAB COCCn1nnnc1NC(=O)C1(C)CCOCC1 906299356 LMIIISIFIQQXKV-UHFFFAOYSA-N 269.305 0.075 0 40 CCAB NC(=O)C[C@]1(COc2ccc(F)cc2)CNCCO1 585272042 IQMYTIJBMSORPQ-CYBMUJFWSA-N 268.288 0.439 0 40 CCAB C[C@@H]1CN(CC(=O)NC(=O)NC2CC2)CC(C)(C)O1 49177312 OYGYGOPCONYWPS-SECBINFHSA-N 269.345 0.474 0 40 CCAB O=C(Nc1ncn(Cc2ccccn2)n1)c1ccc[nH]c1=O 58248812 DMYXVBGXZBKELL-UHFFFAOYSA-N 296.290 0.662 0 40 CCAB O=S(=O)(N1CCOCC1)N1Cc2ccccc2C1 106231454 AYIXDLXJFMZAAZ-UHFFFAOYSA-N 268.338 0.579 0 40 CCAB CCCCCNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 16638466 WCYCEBUUCHNFSS-NSHDSACASA-N 276.402 0.964 0 40 CCAB CCCCNC(=O)C[C@@H](NCCCOC)C(=O)O 16737508 YBVAKUNZMUBESH-SNVBAGLBSA-N 260.334 0.372 0 40 CCAB COc1c[nH]c(C(=O)NCc2ccccn2)cc1=O 16968326 NUAWPHBMIOKDHE-UHFFFAOYSA-N 259.265 0.709 0 40 CCAB CC(C)N[C@]1(N(C)C)N=C(N(C)C)N=C(N(C)C)O1 19319135 OOMMAJGEAJFYPR-GFCCVEGCSA-N 270.381 0.023 0 40 CCAB O=C1CC[C@@H](C(=O)N2CCC[C@@H](Oc3cnccn3)C2)N1 225467652 BANLALAERFVSOM-MNOVXSKESA-N 290.323 0.125 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1 19680077 RPDLEFUEGJMHRF-UHFFFAOYSA-N 258.347 0.011 0 40 CCAB NC(=O)NC(=O)CSc1ncnc2ccccc12 3351318 KAGKOPCQJGHVOQ-UHFFFAOYSA-N 262.294 0.917 0 40 CCAB O=C([C@@H]1CN(c2cnccn2)CCO1)N1CCCC1 1889095463 IKHPYZFUQRJADT-NSHDSACASA-N 262.313 0.304 0 40 CCAB C[C@H]1C[C@H]2NC(=O)C[C@H]2[C@@H]1CNC1CCOCC1 1775964408 PXJXEDOSPYFWBV-FTYKPCCVSA-N 252.358 0.916 0 40 CCAB biogenic,in-vitro COc1cccc(CNC(=O)CN2CCC(O)CC2)c1 32758508 XFVCWSCLBCEFIB-UHFFFAOYSA-N 278.352 0.768 0 40 CCAB Oc1ccc(N2CCN(c3ncc(Cl)cn3)CC2)nn1 2086928193 KHGHCEOMSNMDRE-UHFFFAOYSA-N 292.730 0.952 0 40 CCAB CCOCC(=O)NCc1nnnn1-c1ccc(F)cc1 10594407 YOXNSVPHWYVZCV-UHFFFAOYSA-N 279.275 0.454 0 40 CCAB CC(=O)N1CC[C@@H]2[C@@H](CO[C@@H]2CC(=O)NC(C)C)C1 2055771774 XDAHPENOUOGTPQ-JHJVBQTASA-N 268.357 0.785 0 40 CCAB Cn1cccc1-c1noc(CNC(=O)c2c[nH]c(=O)[nH]2)n1 225766179 BZAIEGVXXRUJNF-UHFFFAOYSA-N 288.267 0.022 0 40 CCAB CCOCCn1ccc2c(OCC(N)=O)cccc2c1=O 16689943 JBNHBWQXJLLTRY-UHFFFAOYSA-N 290.319 0.902 0 40 CCAB O=C1C[C@@H](C(=O)O)N(S(=O)(=O)c2cccs2)C1 1388402 QFKNGTBCUDLSTK-ZETCQYMHSA-N 275.307 0.165 0 40 CCAB O=C1C(Cl)=C(NCCO)C(=O)N1Cc1ccccc1 16771608 ZYRIEXQJSHIYAO-UHFFFAOYSA-N 280.711 0.588 0 40 CCAB O=C(CSc1nnnn1C1CC1)NCc1ccccn1 32035052 WEPKWXIRFDSJDP-UHFFFAOYSA-N 290.352 0.812 0 40 CCAB NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCO1 11887491 FNFXDFQKWKGEKK-JTQLQIEISA-N 274.317 0.174 0 40 CCAB CCCN(CCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 52469683 VEXSCBOOJDRRAV-UHFFFAOYSA-N 298.387 0.638 0 40 CCAB C[C@H](C(=O)O)N(C)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 54051845 TUBXOFUTRLEVFG-NXEZZACHSA-N 282.340 0.709 0 40 CCAB C[C@H]1CCCN(C(=O)COC(=O)c2ccc[nH]c2=O)C1 8579341 ZEADELJNDAXDOF-JTQLQIEISA-N 278.308 0.790 0 40 CCAB CC(=O)NCCCC(=O)N[C@H](C)c1nnc2n1CCC2 42536405 DWRKCZDKKWNFJO-SECBINFHSA-N 279.344 0.318 0 40 CCAB O=S(=O)(NC1CCN(C2CC2)CC1)N1CCCCC1 42677507 GYGQHAJNTSQKHP-UHFFFAOYSA-N 287.429 0.934 0 40 CCAB CC[C@@H]1CN(Cc2nccn2C)CCN1C[C@H](C)O 106929211 KROZNHSGVHKGSN-QWHCGFSZSA-N 266.389 0.697 0 40 CCAB COc1ccccc1CN(C)C(=O)[C@H]1CNCCO1 43799647 SRGHTGFFKULAIA-CYBMUJFWSA-N 264.325 0.642 0 40 CCAB O=C(CC1(C(=O)O)CCCC1)N[C@@H]1CCS(=O)(=O)C1 35123434 UIKZWHRHFUWPCU-SECBINFHSA-N 289.353 0.325 0 40 CCAB CCOCCCNC(=O)N1CCN(c2cnccn2)CC1 26148539 CHNHXFRHLWJAKK-UHFFFAOYSA-N 293.371 0.735 0 40 CCAB CC(=O)C(SC1=NN1c1cc(C)nc(N)n1)C(C)=O 100021568 RNMKIDDVSKZHGX-UHFFFAOYSA-N 279.325 0.738 0 40 CCAB O=C1CN(c2ccc(NC(=O)c3cccnc3)cn2)CCN1 27271021 MELMOPISRUBQTN-UHFFFAOYSA-N 297.318 0.665 0 40 CCAB CCOC(=O)c1ccc(OCC(=O)NC(N)=O)cc1 27242849 GDOJTCDLJYJZFI-UHFFFAOYSA-N 266.253 0.437 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H]2CCCO2)CC1 58138364 FSWCOHLQYRSRKR-JHJVBQTASA-N 252.358 0.966 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1C[C@H](C)C[C@@H](C)C1 44893468 NQYGRFOCUIDLKH-NXEZZACHSA-N 293.367 0.809 0 40 CCAB CCc1ncnc(N2CCC3(CC2)NC(=O)NC3=O)c1F 347939073 WBUGQUKANSZCMS-UHFFFAOYSA-N 293.302 0.357 0 40 CCAB NS(=O)(=O)N1CCN([C@@H]2CCCc3ccccc32)CC1 48571399 FBYGBLNIWAPKGU-CQSZACIVSA-N 295.408 0.885 0 40 CCAB Cc1occc1C(=O)NCC(=O)NO[C@@H]1CCCCO1 69452711 LFXQTKOCYJFQEE-GFCCVEGCSA-N 282.296 0.892 0 40 CCAB C[C@@H]1C[C@@H](C)CC2(C1)NC(=O)N(CC(=O)O)C2=O 82164105 NFEWOXHSNQUNSC-HTQZYQBOSA-N 254.286 0.818 0 40 CCAB in-vitro COCCN1CCN([C@H](C)C(=O)N2CCCC2)CC1 69807852 IXFXMODVYQZMOJ-CYBMUJFWSA-N 269.389 0.261 0 40 CCAB O=C(COCC(F)(F)F)N[C@H]1CCCCNC1=O 65540028 VHZAXPDZFQSTAS-ZETCQYMHSA-N 268.235 0.350 0 40 CCAB CC(C)CCNC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21 8726595 OWJOWRNEYDZGQO-UHFFFAOYSA-N 289.335 0.852 0 40 CCAB COC[C@]1(C)NC(=O)N(CC(=O)NC2CCCCC2)C1=O 66084004 BAXINQXCPWFNET-AWEZNQCLSA-N 297.355 0.392 0 40 CCAB COC(=O)/C(=C\N)S(=O)(=O)c1ccccc1F 67340405 KGZOTCYVCHHDBX-RMKNXTFCSA-N 259.258 0.573 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CC(F)(F)F)CC1 71880890 OBIHICXEVQALHY-SECBINFHSA-N 268.279 0.854 0 40 CCAB C[C@H](C(=O)NCCC1=CCCCC1)N1CCNC(=O)C1 71805605 ZQLNSUPCUIQCQU-GFCCVEGCSA-N 279.384 0.813 0 40 CCAB COC(=O)[C@H](C)N1CCC(NC(=O)C2CCOCC2)CC1 71886740 PSNRQEGQMKICED-NSHDSACASA-N 298.383 0.555 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)c1ccccc1-n1cnnn1 89938686 MJWOVTWJLPFHSW-NSHDSACASA-N 286.339 0.438 0 40 CCAB COc1ccnc(N2CCN([C@H]3CN(C)C[C@@H]3C)CC2)n1 97033834 AWFVNQWEHNYLOI-STQMWFEESA-N 291.399 0.557 0 40 CCAB CN1CCN(C[C@@H](O)CN(C)c2ccccn2)CC1 97104649 GMUCAWHNIUUMPQ-ZDUSSCGKSA-N 264.373 0.126 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCN[C@@H](C)C1 84610113 JWCKFYXXDPXKRD-ZETCQYMHSA-N 258.347 0.009 0 40 CCAB Cc1cccc(C)c1OC[C@H](C)NC(=O)c1n[nH]c(=O)[nH]1 95394281 KXRGYLHBWYVGNT-JTQLQIEISA-N 290.323 0.912 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)NC[C@@H]2CCCO2)CC1 95461036 UMQSFDOOAZWSFK-STQMWFEESA-N 285.388 0.264 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CCc1cccnc1 88374776 SPYMMXZEFUXJDU-NSHDSACASA-N 264.281 0.326 0 40 CCAB Cn1cc([C@H]2C[C@@H]2C(=O)Nc2ccc(=O)n(C)c2)cn1 95956705 HITUDGKMIKVCQT-NEPJUHHUSA-N 272.308 0.861 0 40 CCAB COCc1nc(C)cc(N2CCC[C@H](OCCO)C2)n1 75052379 FNUAGZAXFFPIKF-LBPRGKRZSA-N 281.356 0.909 0 40 CCAB CNC(=O)[C@H](NC(=O)c1ccc(C)[nH]c1=O)c1ccccc1 75120570 PDYDPYUUERVMRD-CYBMUJFWSA-N 299.330 0.900 0 40 CCAB CCNC(=O)c1cc(S(=O)(=O)NC(C)C)cn1C 23099349 SXKKGTRKZVVWLE-UHFFFAOYSA-N 273.358 0.462 0 40 CCAB CNS(=O)(=O)CC(=O)OCc1cn2cccc(C)c2n1 79110331 VCYAJVRSBVHRAE-UHFFFAOYSA-N 297.336 0.235 0 40 CCAB NCCOCCOCCNC(=O)c1ccccc1 36489900 MTRIWIGUNSHUPC-UHFFFAOYSA-N 252.314 0.408 0 40 CCAB O=C(Cn1nc2n(c1=O)CCCCC2)N1CCCCC1 32855932 XLUCQEAHUJSRTO-UHFFFAOYSA-N 278.356 0.784 0 40 CCAB O=C(O)CCNCc1ccc(OCC(=O)O)cc1 62716879 NJDUGXAIUHFGJD-UHFFFAOYSA-N 253.254 0.714 0 40 CCAB Cc1ccccc1CNC(=O)C(=O)NC[C@H](C)O 408708278 XEFHXJBEEPQWHM-JTQLQIEISA-N 250.298 0.108 0 40 CCAB O=C(O)CC[C@@H](NC(=O)Cc1ccccc1)C(=O)O 37387517 PTSRBZOZSRJCKX-SNVBAGLBSA-N 265.265 0.663 0 40 CCAB COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)nn1 409375793 PIHPLAVASCOGDH-RJVLYZLMSA-N 289.291 0.947 0 40 CCAB O=C(CN1CCOCC1)N1CCC(c2cnccn2)CC1 72385600 AVOPYLAKZQZYSU-UHFFFAOYSA-N 290.367 0.515 0 40 CCAB Cc1nc(N(C)CC(=O)O)cc(N2CCOCC2)n1 217509160 GIOISTIXQVSNSH-UHFFFAOYSA-N 266.301 0.142 0 40 CCAB CCn1c2cc(C)oc2c2cnn(CC(N)=O)c(=O)c21 72373654 CKOMIJPGDQXHPK-UHFFFAOYSA-N 274.280 0.758 0 40 CCAB CC(C)(C)OC(=O)N1CCC(NC(=O)CN)CC1 79390195 YOZHOUHOIJAYKP-UHFFFAOYSA-N 257.334 0.461 0 40 CCAB CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)N1CCCCC1 225402947 ZXVAEHFEZXBKDR-LBPRGKRZSA-N 281.400 0.988 0 40 CCAB biogenic,in-vitro COC(=O)[C@@H](NCc1ccc(F)cc1F)[C@H](C)O 191966700 RHSJPHQVLJFTMC-CPCISQLKSA-N 259.252 0.977 0 40 CCAB Cc1noc(CNC(=O)[C@H]2CCc3[nH]c(C)nc3C2)n1 225519434 RZQHYQAVZCFFNE-VIFPVBQESA-N 275.312 0.831 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)c3cnccn3)C[C@H]21 96054285 KYEBNHYCGZGKPR-OLZOCXBDSA-N 276.340 0.410 0 40 CCAB COC(=O)C[C@H](c1c(O)n[nH]c1C)c1ccc[nH]c1=O 95474372 FTFNLLLMDHUJHN-VIFPVBQESA-N 277.280 0.807 0 40 CCAB O=C(Nc1nc[nH]n1)[C@H](Cc1ccccc1)n1cnnn1 96231430 MAFOEFAWZLGZOK-JTQLQIEISA-N 284.283 0.214 0 40 CCAB Cn1ccnc1CN1CCOC[C@@H](Cc2cncnc2)C1 257274301 NKKSCLZIJVIHCO-AWEZNQCLSA-N 287.367 0.901 0 40 CCAB CO[C@]1(CNC(=O)C(=O)Nc2cc(C)on2)CCSC1 96097720 JPXRQPVPOBXZEL-LBPRGKRZSA-N 299.352 0.560 0 40 CCAB Cc1cc(CN2Cc3ccnn3CC[C@H]2CO)n(C)n1 585097631 OHSOCUVOELNCKO-ZDUSSCGKSA-N 275.356 0.692 0 40 CCAB CNC(=O)CS(=O)(=O)Cc1ccc(OC)c(F)c1 45351744 ZZTYYOJTYWCQMM-UHFFFAOYSA-N 275.301 0.495 0 40 CCAB Cc1ccc(NC(=O)C(=O)NCC2(CO)CC2)cc1F 49030074 FDFUCFZUUGAFHU-UHFFFAOYSA-N 280.299 0.961 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2cc(C)no2)CC1 70008652 HNVCYXKVLSWDJO-LLVKDONJSA-N 267.329 0.512 0 40 CCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NC1CC1 18152283 WCOZSCZZZIXDEA-PHIMTYICSA-N 262.309 0.606 0 40 CCAB O=C(N1CCOCC1)N1CC[C@@H](Oc2ncccn2)C1 575604772 AWKFBBDDSRKNOZ-LLVKDONJSA-N 278.312 0.382 0 40 CCAB Cc1nsc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)n1 1888844022 ROCHZYXHLWEBEX-MRVPVSSYSA-N 276.387 0.317 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2nccn3nccc23)CCO1 1889085887 DFZHENUDLWJAPV-LBPRGKRZSA-N 287.323 0.213 0 40 CCAB C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)NC(N)=O 20307297 XVRBQDDTJPGYLJ-ZETCQYMHSA-N 265.269 0.453 0 40 CCAB COC1(C)CCN(C(=O)[C@H]2C[C@]3(CNCCO3)CO2)CC1 2056226395 QGYQFIYFKLFOAM-DOMZBBRYSA-N 298.383 0.161 0 40 CCAB CC(=O)N1CCO[C@@H]2C[C@@H](C(=O)NCC3CC3)C[C@H]21 2055713475 UIIBIGWRBGRTSV-YNEHKIRRSA-N 266.341 0.539 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1ccc2nccnc2c1 200337843 FTDLCPTWOUAWNO-UHFFFAOYSA-N 274.129 0.883 0 40 CCAB CN([C@H]1CCCN(c2cnccn2)C1)S(=O)(=O)C1CC1 2086889281 AZTZRUPPHPOOAC-NSHDSACASA-N 296.396 0.869 0 40 CCAB CN(C)S(=O)(=O)NCCn1cc(-c2ccoc2)cn1 575614756 FONCVRJNXLAMPD-UHFFFAOYSA-N 284.341 0.539 0 40 CCAB C[C@](O)(CNC(=O)c1ccno1)Cc1ccco1 206611501 KKLDJMBEXWHVNJ-GFCCVEGCSA-N 250.254 0.991 0 40 CCAB O=C(NC1CCN(CCn2ccnn2)CC1)C1CCC1 2298176292 ITOGONUTQHLVDL-UHFFFAOYSA-N 277.372 0.659 0 40 CCAB COc1ccccc1NC(=O)CSc1nncn1N 300169 PRYSYKQNIPXASP-UHFFFAOYSA-N 279.325 0.731 0 40 CCAB COCCCNc1c(NCc2ccncc2)c(=O)c1=O 101666285 LCOZVRDHCJETLD-UHFFFAOYSA-N 275.308 0.738 0 40 CCAB CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)C1=O 4344758 RFZBVKYVEUTCMN-SECBINFHSA-N 267.306 0.839 0 40 CCAB CCc1ccccc1NC(=O)C[C@@H](NCCO)C(=O)O 6356448 ARRZAIAQPHDAHB-GFCCVEGCSA-N 280.324 0.613 0 40 CCAB CNC(=O)CN(C)C(=O)C1=Cc2ccccc2OC1 32823510 GQLYKASBSWRXLK-UHFFFAOYSA-N 260.293 0.667 0 40 CCAB O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccncc1 520513 HXAFCNZMUZMIQS-UHFFFAOYSA-N 295.298 0.994 0 40 CCAB CCOC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC)C1 550744 ZMIZXGVDFPIQMT-UHFFFAOYSA-N 298.320 0.084 0 40 CCAB CN(Cc1nc2c(cnn2C)c(=O)[nH]1)Cc1ccco1 54417733 WYFFSECHXZTQIF-UHFFFAOYSA-N 273.296 0.882 0 40 CCAB CC(=O)NCCNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2 104812301 WCMFRPQAHCYFPD-GARJFASQSA-N 255.387 0.775 0 40 CCAB O=C(O)CN(C(=O)[C@@H]1COCCO1)c1ccccc1 37584623 PEPBPWXLFJESDJ-NSHDSACASA-N 265.265 0.520 0 40 CCAB Nc1cc(=O)[nH]c(SCc2cn3cccnc3n2)n1 3194814 IWTAEXJMYXCJMD-UHFFFAOYSA-N 274.309 0.687 0 40 CCAB COc1cccc(CS(=O)(=O)c2nncn2C)c1 44947126 ISHZHTWZVQBXCQ-UHFFFAOYSA-N 267.310 0.798 0 40 CCAB C[C@@H]1CCCN(C(=O)CCNC(=O)c2ccc[nH]c2=O)C1 58311474 DWMTYKWSEAEQSB-LLVKDONJSA-N 291.351 0.753 0 40 CCAB O=C1CN([C@@H](C(=O)NC2CC2)c2ccc(F)cc2)CCN1 12810759 ITWYUFAHCMXFFS-CQSZACIVSA-N 291.326 0.577 0 40 CCAB COCCNc1nnc(Cc2ccccc2)c(=O)[nH]1 13113944 JKVWWESBQIDJIF-UHFFFAOYSA-N 260.297 0.814 0 40 CCAB CC1CCC(NC(=O)CCNS(C)(=O)=O)CC1 49077251 IQEXFCHKFJKRMY-UHFFFAOYSA-N 262.375 0.621 0 40 CCAB O=C(Nc1nc2c(s1)CCCC2)[C@H]1C[C@@H](O)CN1 49559569 YLUYHNPUEMBZIG-VXNVDRBHSA-N 267.354 0.683 0 40 CCAB C[C@@H](CNC(=O)Nc1cn[nH]c1)N1CCOCC1 65417868 VXEIUGQZJXVESD-VIFPVBQESA-N 253.306 0.252 0 40 CCAB Cc1ccnn1CC(=O)N1N=CC[C@@]1(O)C(F)(F)F 6925291 DEILNIREWJDORP-SECBINFHSA-N 276.218 0.661 0 40 CCAB Cc1ncn(C[C@@H](O)CN2C[C@H](C)O[C@H](C)C2)c(=O)c1C 96007225 PJJKEOYBVPYVFJ-WDMOLILDSA-N 295.383 0.330 0 40 CCAB C[C@H](NC(N)=O)C(=O)N(C)CCN(C)c1ccccc1 71886495 KGNNZJDNFVIFDU-NSHDSACASA-N 278.356 0.638 0 40 CCAB C[C@@H](NC(=O)[C@@H]1CNC(=O)N1)c1ccc2c(c1)OCCO2 89905108 OJONTZVAUWCOQA-SCZZXKLOSA-N 291.307 0.316 0 40 CCAB CCCCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 89954765 HUPZHRNHPLQNDY-RYUDHWBXSA-N 260.403 0.638 0 40 CCAB Cc1cccc(N(C)C[C@H](O)CN2CCOCC2)n1 97096582 WHLINNLGZKSEAB-ZDUSSCGKSA-N 265.357 0.519 0 40 CCAB Cc1cc(CNc2ncnc3c2cnn3CCO)on1 97200375 VVLHKHLLXZOUJN-UHFFFAOYSA-N 274.284 0.727 0 40 CCAB COC(=O)c1ccc(CNC2(C(N)=O)CC2)s1 97234934 OJYYJTZSWRESTB-UHFFFAOYSA-N 254.311 0.642 0 40 CCAB Cc1ccc(NC(=O)NC[C@@H](O)CN2CCOCC2)cc1 95349398 FLLARBBSNKUBSG-CQSZACIVSA-N 293.367 0.810 0 40 CCAB Cc1c(C(=O)N[C@H]2CCC[C@H]2C(=O)O)cnn1C 85321108 FCLTYEJWYZMFFY-SCZZXKLOSA-N 251.286 0.712 0 40 CCAB O=C(Cn1nc2c(cc1=O)CCCC2)NCc1ccccn1 79493435 CWUOMTVGIVNYPU-UHFFFAOYSA-N 298.346 0.834 0 40 CCAB COCCc1nnc(NC(=O)[C@@H]2CCNC2)s1 72356449 WJRSEAOXJYTJQX-SSDOTTSWSA-N 256.331 0.275 0 40 CCAB COC(=O)c1ccc(Cn2cnnc2[S@](C)=O)cc1 78995776 LFQOTKQIPKKYGU-LJQANCHMSA-N 279.321 0.850 0 40 CCAB Cn1cccc(C(=O)NCC[C@@H](O)c2ccco2)c1=O 77110758 OCJCWMNWIUWOKL-LLVKDONJSA-N 276.292 0.832 0 40 CCAB CCc1nsc(N2CCN([C@H]3C[C@@H](C)OC3=O)CC2)n1 76063498 CODIYLDTXNDEAQ-ZJUUUORDSA-N 296.396 0.927 0 40 CCAB CNC(=O)CCNC(=O)[C@]1(C)CC(c2cccs2)=NO1 226848927 YEJAIYWLHQIGLD-ZDUSSCGKSA-N 295.364 0.884 0 40 CCAB Cc1cc(NC(=O)C(=O)NCC[C@@H](O)C(C)(C)C)no1 75157818 MBYKDLQMJYOGTM-SECBINFHSA-N 283.328 0.835 0 40 CCAB NCCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 41127988 DEZOBKXARDOVKG-LBPRGKRZSA-N 261.325 0.110 0 40 CCAB O=C(c1ncccn1)N1CCC[C@H](Oc2cnccn2)C1 225474738 VMKHIAVFFVFBCN-NSHDSACASA-N 285.307 0.950 0 40 CCAB O=C(c1cn[nH]n1)N1CCN(c2cc(Cl)ncn2)CC1 96449847 OLLYQMZQWZFHJO-UHFFFAOYSA-N 293.718 0.211 0 40 CCAB COCC[C@H]1CCCCN(C(=O)[C@@H](C)NC(N)=O)C1 331892048 PQFSLEGVHVVVGY-GHMZBOCLSA-N 271.361 0.708 0 40 CCAB Cc1cc(CN2CC[C@H]3OCC(=O)N(C)[C@H]3C2)no1 257280605 OLOAWFRYERZGPV-NWDGAFQWSA-N 265.313 0.415 0 40 CCAB CN1CCN(CC2(O)CCCC2)C[C@H](C(=O)N(C)C)C1 585282508 FLKCLQNUPFQLCT-CYBMUJFWSA-N 283.416 0.243 0 40 CCAB Cn1cc(/C=C/C(=O)N2C[C@H]3C[C@H](O)C[C@H]3C2)cn1 585290341 QKRJXJBDDFFJRO-VEQGQQGESA-N 261.325 0.663 0 40 CCAB Cn1cc(C(=O)N2CCC(Oc3cnccn3)CC2)nn1 90678076 XOEFMXBRACWPFI-UHFFFAOYSA-N 288.311 0.289 0 40 CCAB Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O 95918514 PVGXCONGHXTBPH-UHFFFAOYSA-N 291.760 0.222 0 40 CCAB CNC(=O)CN1CCC(OC[C@@H]2CCCO2)CC1 83690188 BNCYJSGOKGJRSE-LBPRGKRZSA-N 256.346 0.392 0 40 CCAB COCC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1 618256809 XJZAFBOZNGRVPZ-UHFFFAOYSA-N 295.339 0.050 0 40 CCAB COc1cc2c(cc1OC)-c1cc(NN)nc(=O)n1CC2 5053806 GPVAUTRBWYSZCF-UHFFFAOYSA-N 288.307 0.769 0 40 CCAB COC(=O)[C@@H]1c2ccccc2CC(=O)N1NC(C)=O 5602305 XPKPAJXNCLKOKL-LBPRGKRZSA-N 262.265 0.337 0 40 CCAB NC(=O)C[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)O 5944913 CCWDZMSHIQFRKU-MRVPVSSYSA-N 285.687 0.790 0 40 CCAB CCS(=O)(=O)N1CC[C@@H](Oc2cnccn2)C1 225796911 SAGFMZKTYUULON-SECBINFHSA-N 257.315 0.279 0 40 CCAB Cc1cc(OCC(=O)NCc2cccc(C(N)=O)c2)no1 25333455 WOGRRJIIQPQQEN-UHFFFAOYSA-N 289.291 0.777 0 40 CCAB Cc1ccnc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1 1889098633 AOFLPJKKEBJCKJ-NSHDSACASA-N 296.396 0.836 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N(C)CC(=O)NC2CC2)C1 28083747 FGRGFVBPQKKLMB-JTQLQIEISA-N 289.401 0.174 0 40 CCAB Cn1cnc(C(=O)N2CCC[C@]3(CCC(=O)N3)CC2)n1 1614931916 HCOQLUSYJKPQEX-ZDUSSCGKSA-N 277.328 0.090 0 40 CCAB COC[C@@H]1CN(C(=O)c2csnn2)Cc2cn(C)nc21 1146814713 BSXFJIQSKVUYKI-VIFPVBQESA-N 293.352 0.658 0 40 CCAB COC(=O)CC(=O)CCN1C(=O)c2ccccc2C1=O 20220461 NGUUTOHMGSVRHJ-UHFFFAOYSA-N 275.260 0.805 0 40 CCAB O=C1CCCCCN1CCCNc1ccc2nnnn2n1 40480446 GIJQKYBKYSVRJL-UHFFFAOYSA-N 289.343 0.724 0 40 CCAB NC(=O)CSc1nnc(-c2ccc(C(N)=S)cc2)o1 4968322 LPXNZSAFWRIGLL-UHFFFAOYSA-N 294.361 0.948 0 40 CCAB CC1(C)O[C@@H](CO)[C@@H]2OC(C)(C)O[C@@H](CO)[C@@H]2O1 4995318 UJZDNJFLAFORCI-XKNYDFJKSA-N 262.302 0.011 0 40 CCAB C[C@H](CCc1ccccc1)N(C[C@H](O)CO)C[C@H](O)CO 6201933 PDMNKRKXSRNWIZ-KBMXLJTQSA-N 297.395 0.016 0 40 CCAB c1cnn(C[C@H]2CCCCN2c2ccc3nnnn3n2)c1 89885018 NVKLUGMTIWLBSL-LLVKDONJSA-N 284.327 0.775 0 40 CCAB Cc1cc(N2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)nn1C 102251794 NJSODCCAJXQACU-MPKXCIJOSA-N 261.281 0.395 0 40 CCAB CSC[C@H](NS(=O)(=O)c1c(C)noc1C)C(=O)O 53993799 KATRKAFIEMPZGS-ZETCQYMHSA-N 294.354 0.386 0 40 CCAB O=C1NN=C2[C@H]3CC[C@@H]4C[C@]12C[C@@]1(C3)C(=O)NN=C41 100220613 LVLBUIMRFDYDOZ-NDHFTHCPSA-N 258.281 0.155 0 40 CCAB C[C@@H](O)CNC(=O)NC1CCN(Cc2ccccn2)CC1 43002212 TZSIIWNNSNEREF-GFCCVEGCSA-N 292.383 0.726 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)[C@H](C)COC)C1 107059066 AHFCFONYKFUBAL-HBNTYKKESA-N 264.391 0.281 0 40 CCAB O=C(O)[C@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CCO1 43700518 OSLCUNMQIIZKTQ-VXGBXAGGSA-N 293.275 0.138 0 40 CCAB Cc1ccc(C(=O)N2CCO[C@H](C(=O)O)C2)n1C 43700815 SVPUOABAMFYGGP-JTQLQIEISA-N 252.270 0.259 0 40 CCAB CCCNC(=O)CN1CCN(C(=O)NCC(C)C)CC1 26518828 SDVVHHYEFSDTTB-UHFFFAOYSA-N 284.404 0.496 0 40 CCAB C[C@H](O)CN1CCN(C(=O)CCc2ccncc2)CC1 57574379 WTCZLAOSJWYLFK-ZDUSSCGKSA-N 277.368 0.539 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNC[C@@H](C)N1CCOCC1 58391479 BYAKITRRLNXWKX-GFCCVEGCSA-N 295.431 0.605 0 40 CCAB COc1cccc(OC)c1/C=C/C(=O)NCCO 2335180 OTZPZHDRJOOQKB-VOTSOKGWSA-N 251.282 0.826 0 40 CCAB COC(=O)C1=CC(c2ccc(OC)cc2)=NS(=O)(=O)N1 12848770 PZVLDYKRZBLZHT-UHFFFAOYSA-N 296.304 0.389 0 40 CCAB OCCN1CCN(Cc2noc(C3CC3)n2)CC1 48738928 WDFGMWGJOLZAAH-UHFFFAOYSA-N 252.318 0.057 0 40 CCAB COc1ncccc1NC(=O)CC[C@@H]1NC(=O)NC1=O 49058619 YGWOYJIZEQBCCH-ZETCQYMHSA-N 278.268 0.017 0 40 CCAB CN(C)C[C@H]1CCCCN1C(=O)[C@@H]1CCN(C)C(=O)C1 65467060 BLQGMVFOERCOEM-CHWSQXEVSA-N 281.400 0.798 0 40 CCAB CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@](C)(C(=O)O)O2 8873173 MSIDDOCGWSBVLJ-LBPRGKRZSA-N 299.304 0.654 0 40 CCAB in-vitro COC(=O)C1=CN(C)CCc2nc(C)[nH]c(=O)c2C1 15922205 WBTMDYZIEHCAPO-UHFFFAOYSA-N 263.297 0.166 0 40 CCAB COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 7771556 GQYKGXCCQXROEP-ZETCQYMHSA-N 268.294 0.287 0 40 CCAB O=C(O)c1ccc(CNC(=O)[C@@H]2COCCO2)o1 94554249 DNVLQCCFUWUSDD-VIFPVBQESA-N 255.226 0.009 0 40 CCAB CC[C@H]1CN(C)c2ccccc2CN1S(N)(=O)=O 79074339 RSGRFIKXVQVAHD-NSHDSACASA-N 269.370 0.921 0 40 CCAB C[C@@H]1C[C@H](N2CCn3c(nnc3C3CC3)C2)C(=O)O1 84685985 IMLOENGYJQZLON-SCZZXKLOSA-N 262.313 0.675 0 40 CCAB CN(Cc1nnc2n1CCC2)C(=O)c1cccnc1 42749731 JQEPXCWNCTXPKN-UHFFFAOYSA-N 257.297 0.892 0 40 CCAB CCN1CCN(S(=O)(=O)c2cnn(C(C)C)c2)CC1 72239277 ASMRWVCEWQMHMG-UHFFFAOYSA-N 286.401 0.790 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CN 218614486 YWTDIBYTBKXINR-SRVKXCTJSA-N 272.345 0.382 0 40 CCAB CC(=O)N(C[C@H]1CCCN(CC(=O)O)C1)C1CC1 79418404 JMWMRETXJCCKGI-NSHDSACASA-N 254.330 0.794 0 40 CCAB CNc1nc([C@@H]2CCCNC2)nc2c1CN(C)CC2 35605793 FKANRKASGAGNSW-SNVBAGLBSA-N 261.373 0.973 0 40 CCAB Cc1cccnc1NC(=O)CCC(=O)N1CCNC(=O)C1 40288301 HPRUFXSGRGWCMQ-UHFFFAOYSA-N 290.323 0.067 0 40 CCAB CNS(=O)(=O)CC(=O)N(C)CCc1ccccc1F 83608821 VRESGRYOBPIVQN-UHFFFAOYSA-N 288.344 0.376 0 40 CCAB O=C1CC[C@H](C(=O)N2CC[C@H](Oc3cnsn3)C2)CN1 618256166 DQBOENLGCXRNGA-IUCAKERBSA-N 296.352 0.044 0 40 CCAB CCNC(=O)N1CC[C@@H](N2C(=O)[C@H]3CCCN3C2=O)C1 239367095 AHJVQKXKGMKZHN-NXEZZACHSA-N 280.328 0.217 0 40 CCAB CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)CC 96057814 RQZJFYHLANEVNE-HBNTYKKESA-N 263.359 0.604 0 40 CCAB CN(C)CCN1C(=O)CCC12CCN(C(=O)N(C)C)CC2 96228036 UGKUKWVSSKPDNJ-UHFFFAOYSA-N 296.415 0.687 0 40 CCAB CCS[C@H]1CC[C@@H](N(C)C(=O)Cn2cnnn2)C1 96432305 RCEJITFSVCLFKQ-ZJUUUORDSA-N 269.374 0.806 0 40 CCAB CN1Cc2ccnn2[C@@H](CC(=O)N2CCOCC2)C1 248022221 JXNCJIDMNOBUSO-LBPRGKRZSA-N 264.329 0.119 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)O[C@@H]1C=NN[C@@H]1N2 255188221 JAGVHXBKBMRPFQ-MNOVXSKESA-N 282.325 0.025 0 40 CCAB Cc1ccnc([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1 257268155 MKMFXIGYSZKALS-LBPRGKRZSA-N 285.307 0.789 0 40 CCAB O=C(C1CCNCC1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257235990 HAJYUWSZQIYNOJ-HUUCEWRRSA-N 290.363 0.637 0 40 CCAB CN(CCCc1ccccc1)C[C@@H]1COC[C@@H](O)[C@H]1O 585291592 QNNPUERNJWGAIC-OAGGEKHMSA-N 279.380 0.919 0 40 CCAB CC(=O)N1CCC[C@@]1(CO)CC(=O)NCc1cccnc1 585280860 QMOFWQHJQVDTRV-HNNXBMFYSA-N 291.351 0.461 0 40 CCAB COCC(=O)N1CC[C@](O)(COc2cccc(F)c2)C1 585269215 LVVWTUSZMHSAOI-CQSZACIVSA-N 283.299 0.814 0 40 CCAB CC(C)N1C[C@H](C(=O)NCCCn2cccn2)CC1=O 46216723 IBILPLUOIUCSCT-GFCCVEGCSA-N 278.356 0.646 0 40 CCAB CS(=O)(=O)N1CCN(C[C@H](O)c2ccccc2)CC1 16438947 OXAKQEBEYSAOBA-ZDUSSCGKSA-N 284.381 0.297 0 40 CCAB Cc1cc(N2CCN(C)CC2)nc(SCC(N)=O)n1 5537593 DLCPCTDJWBBGJU-UHFFFAOYSA-N 281.385 0.114 0 40 CCAB O=C(Nc1ncccn1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 5605208 WHFZYDKUFROWRU-KATARQTJSA-N 259.265 0.938 0 40 CCAB CN(C)CCNC(=O)c1cccc(NS(C)(=O)=O)c1 13670815 XVAQTXXKPNPZFE-UHFFFAOYSA-N 285.369 0.350 0 40 CCAB CC(C)(C)[C@H]1CNC(=O)[C@@H]1C(=O)Nc1ncccn1 585149902 YYHJNRNVWCEIQX-DTWKUNHWSA-N 262.313 0.823 0 40 CCAB Cn1c(N2CC[C@H](N3CCOC3=O)C2)nc2cccnc21 1775996072 SWJZOQGTTKCBEG-JTQLQIEISA-N 287.323 0.999 0 40 CCAB O=C(CSc1nccc(=O)[nH]1)NC(=O)c1ccccc1 12375901 GMRVUWZEUOLDBH-UHFFFAOYSA-N 289.316 0.819 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 514433 NESJVUFQTYLIIU-UHFFFAOYSA-N 256.327 0.362 0 40 CCAB Cc1ccc(=O)n(CC2CN(C(=O)[C@@H]3CCCCO3)C2)n1 1775966182 TWJAWQIJZUUCEU-ZDUSSCGKSA-N 291.351 0.579 0 40 CCAB O=C(O)CNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 20201027 RTWHNLFUOCZTAZ-QMMMGPOBSA-N 296.710 0.894 0 40 CCAB CC(=O)NCC(=O)NCc1ccccc1Cn1cncn1 40512878 MPJXTZMNDXRFRD-UHFFFAOYSA-N 287.323 0.079 0 40 CCAB CC(=O)N[C@@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 59665187 HCVCQRNCMIOEBC-RKDXNWHRSA-N 272.301 0.585 0 40 CCAB NC(=O)[C@H]1COCCN1C(=O)c1ccc(-n2cccc2)cc1 91785926 IOCDOUKXZLWTMK-CQSZACIVSA-N 299.330 0.804 0 40 CCAB O=C(NCCCn1ccnc1)[C@@H]1CC(=O)N(CC2CC2)C1 46116101 FUDUIWFLCFMJTP-CYBMUJFWSA-N 290.367 0.648 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@H](CN)C2)cc1C 11887517 NEPVDBGHDQTHGK-GFCCVEGCSA-N 284.381 0.652 0 40 CCAB CC(C)OCCCNC(=O)C(=O)NC1CCCC1 6376511 PPUPOTFMXSXHBQ-UHFFFAOYSA-N 256.346 0.977 0 40 CCAB CN(CCCNC(=O)[C@@H]1CC=CCC1)S(C)(=O)=O 32915157 WVUHPYYRRAPLBW-LLVKDONJSA-N 274.386 0.740 0 40 CCAB CN(C)c1cccc(C(=O)Nc2cnn(CC(N)=O)c2)c1 53413553 LETQNKRPDKARGD-UHFFFAOYSA-N 287.323 0.687 0 40 CCAB Cn1cc(C(=O)NCC(=O)OCc2ccccc2)cn1 22738859 ZWHSVQRTTGTMIN-UHFFFAOYSA-N 273.292 0.893 0 40 CCAB COc1ccc(C)cc1C(=O)NCCNC(C)=O 22758228 RMLNBCAVUCFLAJ-UHFFFAOYSA-N 250.298 0.870 0 40 CCAB CNC(=O)[C@@H](C)N1CCC[C@@H](c2ccnc(COC)n2)C1 107576471 GTBNAPOYCSGVAN-VXGBXAGGSA-N 292.383 0.937 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCO[C@H](c2ccc(F)cc2)C1 44908070 AFEWRKIDZHYKSU-SKDRFNHKSA-N 295.314 0.782 0 40 CCAB Cc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1O 10981124 ROFPXCUQTKWLRW-UHFFFAOYSA-N 278.264 0.409 0 40 CCAB CCOC(=O)CN(C(C)C)S(=O)(=O)c1cnn(C)c1 38013381 DGFQNLBCVIEYKL-UHFFFAOYSA-N 289.357 0.382 0 40 CCAB Cc1cc(C)n(C[C@H](C)CNC(=O)[C@@H]2CCC(=O)NC2)n1 48401816 YCWUTGQNJHCVPR-ZWNOBZJWSA-N 292.383 0.778 0 40 CCAB COC(=O)[C@H]1CN(CC[S@@](=O)c2ccccc2)CCO1 69737787 YNNMPRRDFJRVRL-XCLFUZPHSA-N 297.376 0.668 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)NC[C@@H]1CCOC1 49154460 QCQMBIKVQXCQNJ-QWRGUYRKSA-N 252.318 0.607 0 40 CCAB COCC(=O)N1CCN(C(=O)CCc2ccccc2)CC1 49245062 OYKHHQZARYDBDF-UHFFFAOYSA-N 290.363 0.936 0 40 CCAB CCOC(=O)c1ccoc1CN1CCNC(=O)C1 16388693 FAQQDCZGIMAJCE-UHFFFAOYSA-N 252.270 0.388 0 40 CCAB C[C@@H]1CCCC[C@H]1N1CNc2c(c(=O)n(C)c(=O)n2C)C1 4019364 YQUBWNWWAJRGSY-ZYHUDNBSSA-N 292.383 0.848 0 40 CCAB CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(N)CC(=O)N21 4029701 DJWSPPLIMRUHDU-LBPRGKRZSA-N 298.346 0.872 0 40 CCAB biogenic NC(=O)CSc1nc(O)cc(C(F)(F)F)n1 5155057 YXGBQFOCXQTGEU-UHFFFAOYSA-N 253.205 0.778 0 40 CCAB O=C1C(Cl)=C(Cl)C(=O)N1[C@H]1CCS(=O)(=O)C1 4387311 PEWVFJVDKWKIFD-BYPYZUCNSA-N 284.120 0.232 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCO[C@H](CN(C)C)C2)on1 69814904 ARJPTMIXUUAMHN-VXGBXAGGSA-N 296.371 0.572 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@H](C)Cn1ccnc1 65428467 BIISFJNQBDIRIJ-PWSUYJOCSA-N 264.329 0.399 0 40 CCAB C[C@@H](NC(=O)C1=NN(C)C(=O)CC1)c1nnc2n1CCC2 65595472 SFLJLNYALJBCDC-MRVPVSSYSA-N 290.327 0.010 0 40 CCAB O=C1NC(=O)C2(Cc3ccccc3N3CCC[C@@H]32)C(=O)N1 18060909 JBXDINDWSZYNQE-LLVKDONJSA-N 285.303 0.564 0 40 CCAB COC(=O)[C@@H](C)N(C)CC(=O)Nc1cc(C)ccn1 69520472 HMPMMAZYHDBKII-SNVBAGLBSA-N 265.313 0.822 0 40 CCAB NCCOCCN1CCn2c(nnc2C(F)(F)F)C1 93232490 ORYHYHRIUJCCRZ-UHFFFAOYSA-N 279.266 0.088 0 40 CCAB O=C(NCCN1CCOCC1)c1scc2c1OCCO2 19857030 CCPZWBINCGKXQH-UHFFFAOYSA-N 298.364 0.581 0 40 CCAB COc1cccc2c1CCN(C(=O)CNC(C)=O)C2 97082998 CESJCFUSWJPHTB-UHFFFAOYSA-N 262.309 0.716 0 40 CCAB Cc1ccc(N2C[C@@H](C(=O)NCc3cn[nH]n3)CC2=O)cc1 97011346 JCWNBOZEPRHXCX-NSHDSACASA-N 299.334 0.782 0 40 CCAB CC[C@@H]1CN(C(=O)COCC2CC2)C[C@H]1N1CCOCC1 84735857 LIIYYIFFZFRFOL-HUUCEWRRSA-N 296.411 0.982 0 40 CCAB COCc1ccc(C(=O)N2CCOC[C@H]2C(=O)O)cc1 88374299 XVPDJGYFXNMONN-LBPRGKRZSA-N 279.292 0.759 0 40 CCAB Cc1ccc(C(=O)NC[C@H](C)Cn2cccn2)c(=O)[nH]1 75123966 AJYGGHUEPSNQRQ-JTQLQIEISA-N 274.324 0.946 0 40 CCAB CCc1nc(CN2CCCN([C@@H]3CCOC3=O)CC2)no1 75131320 XWAPEVWGSRTQDL-LLVKDONJSA-N 294.355 0.455 0 40 CCAB Nc1ccc2c(N3CCN(C4CC4)CC3)ncnc2n1 89794170 TYXFLLOTAPMEOP-UHFFFAOYSA-N 270.340 0.891 0 40 CCAB CCS(=O)(=O)N1CCC(NC(=O)c2ccccn2)CC1 42808999 SCUNQWDYESZBOT-UHFFFAOYSA-N 297.380 0.626 0 40 CCAB CNc1ccncc1S(=O)(=O)N1CCOCC1 71226896 NKOHQDSJJWQKBQ-UHFFFAOYSA-N 257.315 0.144 0 40 CCAB Cc1cncn(CC(=O)Nc2ccc(C(N)=O)cc2)c1=O 70636854 FIFQQAQILSQYBK-UHFFFAOYSA-N 286.291 0.289 0 40 CCAB CN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccco1 71979992 NVLQAYGMTUFSRB-JTQLQIEISA-N 294.307 0.627 0 40 CCAB O=C(NCc1ccco1)c1n[nH]c2c1CS(=O)(=O)CC2 41120875 BYZJRTZPPOLEHN-UHFFFAOYSA-N 295.320 0.404 0 40 CCAB CN(C(=O)c1cnn(C(C)(C)C)c1)S(C)(=O)=O 83768158 IUZIZTQJHATONP-UHFFFAOYSA-N 259.331 0.670 0 40 CCAB Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)NC1CC1 225880640 WMQHVTTWMXGYIO-UHFFFAOYSA-N 289.382 0.740 0 40 CCAB Nc1cc(=O)[nH]c(CCN2C(=O)c3ccccc3C2=O)n1 225324954 BXPGICHOPHNBMI-UHFFFAOYSA-N 284.275 0.191 0 40 CCAB Cn1cc(CN2CC[C@H](O)[C@@H]2Cc2cccnc2)cn1 96200433 BCFQITGJXBZESZ-GJZGRUSLSA-N 272.352 0.993 0 40 CCAB COc1cc(N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)ncn1 96081690 OVVDLPQYDXHTOY-OLZOCXBDSA-N 290.367 0.785 0 40 CCAB COC[C@@H]1CN(S(C)(=O)=O)Cc2ncn(CC3CC3)c21 96060296 YJHCDPOQIZOGRJ-NSHDSACASA-N 299.396 0.798 0 40 CCAB COCCNC(=O)c1nn(C)c(OC)c1Br 96181037 VOJXOUCJSYESPI-UHFFFAOYSA-N 292.133 0.567 0 40 CCAB COc1ccnc(N2CCN(CC3(O)CCCC3)CC2)n1 332424929 TUDWZNLVZXROGC-UHFFFAOYSA-N 292.383 0.912 0 40 CCAB CO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1 96200190 BSXFQOGIHCVWPS-UONOGXRCSA-N 289.383 0.986 0 40 CCAB COCCn1nc2c(cc1=O)C[C@@H](C(=O)O)CC2 96531404 LXRSHUSCBNXTGE-QMMMGPOBSA-N 252.270 0.079 0 40 CCAB CCOCC(=O)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1 96216263 IQLRQIOGPGCULL-UONOGXRCSA-N 282.384 0.592 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccoc2)Cc2cncn21 247942839 JAWJJQPFMRIRDB-NSHDSACASA-N 274.280 0.419 0 40 CCAB CCSc1nc(=O)n(CC(C)(C)CC)c(=O)n1N 255190524 XTQPDSGMGFLMKQ-UHFFFAOYSA-N 272.374 0.667 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccccc2OC)CCN1C 257343818 ZUNSTVADGPGPLD-LBPRGKRZSA-N 291.351 0.197 0 40 CCAB CCN1CCC[C@H]2OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]21 257276525 NUCOWWHWNDIYJR-AAVRWANBSA-N 270.373 0.515 0 40 CCAB CC[C@H](C(=O)O)N(C)S(=O)(=O)C[C@H]1CCOC1 547910906 ZDKMWAJBPIUHHK-DTWKUNHWSA-N 265.331 0.148 0 40 CCAB O=C1CCCN1CC(=O)N1CCN[C@H](c2ccccc2)C1 95516315 WMFGOHMOIRBHKR-AWEZNQCLSA-N 287.363 0.782 0 40 CCAB Cc1cc(CN2Cc3ccnn3CC[C@@H]2CO)n[nH]1 585097378 KMVKVXIUBTWHAI-CYBMUJFWSA-N 261.329 0.681 0 40 CCAB Cc1cn(C)c([C@@H]2CN(S(=O)(=O)C(C)C)CCO2)n1 585181419 BQFWUUCPAFWTSI-NSHDSACASA-N 287.385 0.840 0 40 CCAB CN(CC(=O)N1CCC[C@H]1c1ccncc1)S(C)(=O)=O 46332526 GOAZPQLHRICJRF-LBPRGKRZSA-N 297.380 0.637 0 40 CCAB CC(C)(C)OC(=O)N1CC2(CC(=O)N[C@H]2CO)C1 91304055 MDXFMIQUBXXNON-QMMMGPOBSA-N 256.302 0.104 0 40 CCAB NS(=O)(=O)c1ccc(CCC(=O)NCC2CC2)cc1 36709856 RYARQKZZHJXGCJ-UHFFFAOYSA-N 282.365 0.793 0 40 CCAB O=C(CN1C[C@@H]2[C@H](C1)CN1CCCC[C@H]21)NCC1CC1 106931508 ZNYVFGSXNQNIIN-RBSFLKMASA-N 277.412 0.929 0 40 CCAB CC(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1 7420692 XLTPFSKFLRAOMN-UHFFFAOYSA-N 261.285 0.839 0 40 CCAB CC(=O)NCCC(=O)O[C@H](C)C(=O)NCc1ccccc1 11774809 FNWZJNOBABVDBZ-LLVKDONJSA-N 292.335 0.761 0 40 CCAB O=C1C2=NC(=C([N+](=O)[O-])[N+](=O)[O-])N=C2c2ccccc21 19321727 JENVXXIOQKPODW-UHFFFAOYSA-N 272.176 0.807 0 40 CCAB NC1(CNS(=O)(=O)c2cc[nH]c2)CCCCC1 36266732 HVSFIKJYEYDJHE-UHFFFAOYSA-N 257.359 0.955 0 40 CCAB in-vitro CCCS(=O)(=O)N1CC(Oc2cccnc2)C1 238939017 VUQILKWBJVWXPL-UHFFFAOYSA-N 256.327 0.884 0 40 CCAB O=C1CC[C@@H](NC(=O)CCCc2ccccc2)C(=O)N1 89755709 DGBGPMUPJVPREY-GFCCVEGCSA-N 274.320 0.931 0 40 CCAB CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)C1(F)CC1)C2 1565550644 DMPLBSLGXIKVPA-ZWNOBZJWSA-N 284.331 0.584 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1 5353418 IZAXSVKBGZKBLU-JTQLQIEISA-N 270.329 0.313 0 40 CCAB CC(C)NC(=O)[C@H]1CCc2c(C(=O)N3CCC3)ncn2C1 2055715731 FCKZFFILNIKHSQ-NSHDSACASA-N 290.367 0.816 0 40 CCAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)C(C)C)C1 2055772696 QXUUBWPGEIFFAI-AWEZNQCLSA-N 278.356 0.603 0 40 CCAB COCC(=O)N1Cc2ccnn2C[C@H](COCC2CC2)C1 2055704363 WPRGTYQXSJHNRV-CYBMUJFWSA-N 293.367 0.915 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3cccnc3)C[C@]23C=C[C@H]1O3 3882726 SADYJQNJLLWXCC-NWJSVONSSA-N 286.287 0.448 0 40 CCAB CC1(C)CC(NS(C)(=O)=O)CC(C)(C)N1O 36458 HMUGGMNGPNFWRF-UHFFFAOYSA-N 250.364 0.946 0 40 CCAB C[C@H]1C[C@H](C)CN(CCNC(=O)c2ccc(O)nn2)C1 40107570 LXKFIXYTCNFQDA-QWRGUYRKSA-N 278.356 0.890 0 40 CCAB CS(=O)(=O)CCN1CCN(c2ccccc2O)CC1 40460372 KYRSWAFUIQAVON-UHFFFAOYSA-N 284.381 0.559 0 40 CCAB CCOc1ccccc1CS(=O)(=O)CC(N)=O 40528372 ACDBPQKIKICXAP-UHFFFAOYSA-N 257.311 0.485 0 40 CCAB C[C@H]1CN(CCCNC(=O)c2cnccn2)C[C@@H](C)O1 40511961 XKAAUIIYSXFNFF-TXEJJXNPSA-N 278.356 0.706 0 40 CCAB COC(OC)[C@]1(c2ccc(Cl)cc2)NC(=O)NC1=O 1690523 UFEUGZKSEVUESA-GFCCVEGCSA-N 284.699 0.994 0 40 CCAB CCCc1nnc(SCC(=O)N2CCOCC2)n1C 1355930 HUNJTJXOJCUSSR-UHFFFAOYSA-N 284.385 0.719 0 40 CCAB CS(=O)(=O)N(CC(=O)NCCCO)C1CCCCC1 6584569 VVGDSKHUVCPBNT-UHFFFAOYSA-N 292.401 0.079 0 40 CCAB Cc1cc2c(cc1C)CN(CC(=O)NCC(=O)O)C2 8367525 FYXPDCVDMMFXID-UHFFFAOYSA-N 262.309 0.820 0 40 CCAB CCN(CC)S(=O)(=O)c1cc(C(N)=O)n(C)c1 32842920 XMMBHQOKUYSWQY-UHFFFAOYSA-N 259.331 0.155 0 40 CCAB CNC(=O)C1CCN(C(=O)CCCc2nc(C)no2)CC1 60500296 BIDDCROWBBZLQK-UHFFFAOYSA-N 294.355 0.685 0 40 CCAB COC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 479309 KTLHJNCHRQLMBI-UHFFFAOYSA-N 287.337 0.925 0 40 CCAB CCn1cc(Cl)c(C(=O)Nc2cnn(C)c2C(N)=O)n1 2781468 FISVOIPFVJVWMW-UHFFFAOYSA-N 296.718 0.641 0 40 CCAB Cc1nn(C)cc1[C@@H](C)NC(=O)c1nn(C)cc1C(=O)O 12358019 JIYHQKPWFCRIDR-SSDOTTSWSA-N 291.311 0.651 0 40 CCAB CN(C)CCNC(=O)c1nc(-c2ccncc2)no1 12321596 LUWIPBGJDGWSHI-UHFFFAOYSA-N 261.285 0.423 0 40 CCAB CC(C)/N=c1\ccccn1C(=O)CN1C(=O)CN(C)C1=O 104660654 CPGZIIKQDYQGLG-RVDMUPIBSA-N 290.323 0.331 0 40 CCAB Cc1ccc(OC[C@@H](O)CN2C(=O)CNC2=O)cc1 24085105 YMCXSRYWZZJCCS-JTQLQIEISA-N 264.281 0.287 0 40 CCAB Cc1nc(N(C)C[C@@H](O)CO)c2ccsc2n1 55270360 HSUQMKLXYFCBCV-MRVPVSSYSA-N 253.327 0.789 0 40 CCAB CCOC(=O)CN(C#N)c1nc(C)c(C)c(=O)[nH]1 26949362 ZNFCKFZRJXCZFT-UHFFFAOYSA-N 250.258 0.237 0 40 CCAB COC(=O)[C@@H]1C[C@H](Oc2ccccc2OC)CN1 19735805 AXXPCKLMQBDHFL-UWVGGRQHSA-N 251.282 0.978 0 40 CCAB O[C@@]12C[C@@H]([C@H]3CO[C@H]1O3)n1nc(-c3ccncc3)nc1N2 106883779 QOEOZTISZNOAIP-PKCZLINISA-N 287.279 0.141 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)NCc1nnc2ccccn12 57462559 HPEBWZBGRGVKDA-NSHDSACASA-N 287.323 0.356 0 40 CCAB O=C(Cc1ccc2c(c1)OCCCO2)N1CCNCC1 57572650 YCNWIWWHADGXPG-UHFFFAOYSA-N 276.336 0.822 0 40 CCAB O=C(Nc1nncs1)N[C@@H]1CCCCNC1=O 44968209 WOZHVMDIQJYWLQ-ZCFIWIBFSA-N 255.303 0.328 0 40 CCAB C[C@@H]1NC(=S)N(C[C@@H]2COc3ccccc3O2)C1=O 27401041 ZDUAONRFAJHBOD-DTWKUNHWSA-N 278.333 0.932 0 40 CCAB O=C(Cn1cnnn1)Nc1cccc(C(=O)NC2CC2)c1 12896425 IQWHCPWYRXEJDO-UHFFFAOYSA-N 286.295 0.204 0 40 CCAB Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)no1 3882717 RCRBLLBFYVWIES-SQFXPHBZSA-N 276.248 0.354 0 40 CCAB in-vitro CNC(=O)NC(=O)CNc1ccc(CCC(=O)OC)cc1 69567785 UPUXMGURBLTVBV-UHFFFAOYSA-N 293.323 0.660 0 40 CCAB NC(=O)c1ccc(=O)n(Cc2cccc(OC(F)F)c2)n1 69968469 YZTSUYZJIMYSNG-UHFFFAOYSA-N 295.245 0.992 0 40 CCAB O=C(Cn1cnnn1)N[C@H]1CCC[C@H]1Oc1ccccc1 89845739 HJTZWKBFGIGBMD-QWHCGFSZSA-N 287.323 0.789 0 40 CCAB COc1ccc(CSCCNC(=N)NC(=N)N)cc1 4311141 URUOLLLBIFNIJU-UHFFFAOYSA-N 281.385 0.936 0 40 CCAB CC1=NN(C(=O)c2ccnn2C)[C@](O)(C(F)(F)F)C1 6394553 XYBRDEQOKNJGPS-SECBINFHSA-N 276.218 0.893 0 40 CCAB Nc1cc2c(cc1-n1nnnc1-n1cccn1)OCO2 14988497 JBYPHVAHAKVUOL-UHFFFAOYSA-N 271.240 0.159 0 40 CCAB CC[C@@H](NC(=O)c1ccc2[nH]nnc2n1)C(=O)OC 96012449 ZHYYSIBKGLULKR-ZCFIWIBFSA-N 263.257 0.034 0 40 CCAB Cc1cc(C(=O)N2CC[C@](C)(C(=O)O)C2)n(C)n1 90120968 ZTPDCLFYAZKMKY-LBPRGKRZSA-N 251.286 0.665 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2ccc[nH]2)CC1 71880961 WUTRDJQERHKCJC-NSHDSACASA-N 251.330 0.543 0 40 CCAB Cc1nc([C@H]2CCCN2CCN2C(=O)CNC2=O)no1 75573155 ITPRJDJZQHJSOH-SECBINFHSA-N 279.300 0.067 0 40 CCAB C[C@@H](CC(=O)N1CC[C@@]2(C1)NC(=O)NC2=O)C(C)(C)C 72290617 AYJWNYVVDQIWOV-XPTSAGLGSA-N 281.356 0.869 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCC[C@H](n2cncn2)C1 72234857 GPBPINGXWLLYIT-JTQLQIEISA-N 260.301 0.787 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@H](N)C2)c(C)c1 76407531 PDZGLXAYSJFMAR-JTQLQIEISA-N 270.354 0.725 0 40 CCAB O=C(Cn1cnc(C2CCC2)cc1=O)NC[C@H]1CCCO1 89703551 PMFWWCOYCZUYFG-GFCCVEGCSA-N 291.351 0.806 0 40 CCAB C[C@H](NC(N)=O)C(=O)NCc1nc2ccccc2s1 30971318 PEVICBHZKKVNRH-ZETCQYMHSA-N 278.337 0.969 0 40 CCAB O=C(Cn1cccn1)N1CCN(c2ncccn2)CC1 38680049 BALWLYAGMSSTRK-UHFFFAOYSA-N 272.312 0.022 0 40 CCAB COCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 31497385 RQPOFMZQEHCVNG-VIFPVBQESA-N 271.338 0.914 0 40 CCAB COCCNC(=O)CCc1c(C)nc2ncnn2c1C 32714773 USPGIABFIHKRKB-UHFFFAOYSA-N 277.328 0.436 0 40 CCAB C[C@H]1Cc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2N1 78404042 UJDBETPOVITHRK-NSHDSACASA-N 295.408 0.979 0 40 CCAB O=C(O)Cn1cc(I)c(C(=O)O)n1 72339363 ZAYGWVQIDMGXMF-UHFFFAOYSA-N 296.020 0.271 0 40 CCAB CCS(=O)(=O)N(C)c1cccc(C(=O)NC)c1 225966385 VQNKPLOMLPQEMU-UHFFFAOYSA-N 256.327 0.832 0 40 CCAB Cc1cc(F)ccc1-n1ncc2c(=O)n(N)cnc21 85397887 KANGHPYDXYDQNM-UHFFFAOYSA-N 259.244 0.744 0 40 CCAB O=C1COC2(CCN(C(=O)c3cccs3)CC2)CN1 96062131 QUDQKVANDNSUTQ-UHFFFAOYSA-N 280.349 0.869 0 40 CCAB O=C1NCC[C@@]12CN(CC1CC1)CC21CCNCC1 96243901 HQYWZEKEYVAJCH-OAHLLOKOSA-N 263.385 0.588 0 40 CCAB C[C@@H](CCn1cccn1)NCC1(O)CCOCC1 97234801 LWCKSSPCIHPPEL-LBPRGKRZSA-N 253.346 0.793 0 40 CCAB CN1CC[C@@]2(C[C@@H](NS(=O)(=O)C3CC3)CCO2)C1 96207975 BRJLSIVJQWNYFC-CMPLNLGQSA-N 274.386 0.322 0 40 CCAB COc1ccc([C@H](O)[C@H](CO)S(C)(=O)=O)cc1 96521890 XISHJMRYWZRHCI-QWRGUYRKSA-N 260.311 0.134 0 40 CCAB C[C@H]1C[C@H]2CN(C(=O)CS(C)(=O)=O)CC[C@H]2O1 96043596 MQDOGJWHNFCVML-LPEHRKFASA-N 261.343 0.057 0 40 CCAB CCN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O 249705775 IHKZRZOJHPJARO-QWHCGFSZSA-N 269.366 0.666 0 40 CCAB COC[C@H]1CN(C(=O)c2cnccn2)Cc2cncn21 247887425 RYNVUUWNXOEREB-LLVKDONJSA-N 273.296 0.517 0 40 CCAB Cc1nccn1CC(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257259053 KWQLIEQXDAHOQW-JSGCOSHPSA-N 279.340 0.334 0 40 CCAB FC(F)Cn1cc(CNCCCN2CCOCC2)cn1 256053589 SAUDRCDASVKXOS-UHFFFAOYSA-N 288.342 0.960 0 40 CCAB O=C(O)c1nn(-c2ccccc2)nc1N1CCOCC1 256049154 YMCVKFQNDXOEHU-UHFFFAOYSA-N 274.280 0.802 0 40 CCAB COc1ccc(NC(=O)[C@]23C[C@H]2CN(C)S3(=O)=O)cc1 260840315 UNIRAFYQAFEOTD-ZANVPECISA-N 296.348 0.668 0 40 CCAB CN(C)S(=O)(=O)N1CCC(Cn2cccn2)CC1 85436400 ZGNUMTZOEYVHSJ-UHFFFAOYSA-N 272.374 0.402 0 40 CCAB O=C(COc1ccccc1)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468848 XZLMBQBOWVTERV-GMXVVIOVSA-N 265.309 0.313 0 40 CCAB O=C(NCC1(O)CSCCSC1)[C@@H]1CCOC1 1888946214 HWYJKGHGVBBIEN-SECBINFHSA-N 277.411 0.350 0 40 CCAB Cc1ccc(/C=c2/sc3nc(=O)cnn3c2=O)cc1 138157 ABFJLGKMCRJESA-UXBLZVDNSA-N 271.301 0.367 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2CCCN2C[C@H]1C(N)=O 115716448 GSJKGNJSYZRJIN-UWVGGRQHSA-N 269.345 0.555 0 40 CCAB O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5900850 WDLZLDCHNFCMRT-NXEZZACHSA-N 252.295 0.382 0 40 CCAB CCCN(Cc1c[nH]nc1C)C[C@@H]1COC[C@@H](O)[C@H]1O 643913367 SUKJEYCNSNHJBQ-MCIONIFRSA-N 283.372 0.298 0 40 CCAB COCC(=O)N1CCN(c2cc3c(nn2)CCCC3)CC1 225789883 NPKOWYFIHKMSRS-UHFFFAOYSA-N 290.367 0.650 0 40 CCAB Cc1cnc2c(c1SCCO)c(=O)n(C)c(=O)n2C 10216227 BPWSTHNPUNRGDE-UHFFFAOYSA-N 281.337 0.025 0 40 CCAB O=C(NC[C@H](OCCO)c1cccs1)[C@H]1CCOC1 575605868 BXOIUBXXMOJYBO-QWRGUYRKSA-N 285.365 0.951 0 40 CCAB Cc1cc(C(=O)NC2CN(c3cnccn3)C2)no1 1888843829 FMCNVIUSRAPXQQ-UHFFFAOYSA-N 259.269 0.392 0 40 CCAB C[C@@]1(NC(=O)c2n[nH]c3ccccc23)CCS(=O)(=O)C1 22552550 IBXABAIPJXDYCY-CYBMUJFWSA-N 293.348 0.870 0 40 CCAB COC(=O)[C@@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C 1565504649 AXVQJAOEWTVFJT-MRVPVSSYSA-N 274.317 0.531 0 40 CCAB C[C@H]1CN(S(=O)(=O)CCCC(=O)O)C[C@@H](C)O1 20244773 DMFQSMHNWJCNEM-DTORHVGOSA-N 265.331 0.290 0 40 CCAB CCOC(=O)[C@H](CO)NC(=O)c1cnc2ccccc2c1 1612214 ATKWVTJZXZPDIV-ZDUSSCGKSA-N 288.303 0.889 0 40 CCAB CC[C@@H](C)NC(=O)C(=O)NC[C@H]1CCCN1CC 4497943 GCKKTODIRTYWCM-GHMZBOCLSA-N 255.362 0.502 0 40 CCAB C=Cn1nnc(NC(=O)COc2ccccc2F)n1 10119696 DUFOGGVJMPLNSJ-UHFFFAOYSA-N 263.232 0.930 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)C[C@H]2C=CCC2)CC1 32771019 QTWZGDVVHUPOFN-NSHDSACASA-N 286.397 0.883 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)NCCC1=CCCCC1 7988024 RCBSEBPJNSTIHE-LLVKDONJSA-N 279.340 0.981 0 40 CCAB Cc1cc(NCCNc2cnccn2)n2ncnc2n1 32827754 RWHUGNXXOFREBL-UHFFFAOYSA-N 270.300 0.747 0 40 CCAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1 11949467 ALUJUYLZWNYHEC-OPRDCNLKSA-N 289.353 0.181 0 40 CCAB in-vitro COC(=O)[C@H]1C[C@H]2C[C@@H](C[C@H](C(=O)OC)C2=O)C1=O 100742210 NVJWINZXUQDIDN-KZVJFYERSA-N 268.265 0.133 0 40 CCAB biogenic CCn1ncc(C(=O)Nc2cnn(C)c2C(N)=O)c1C 2781886 GVRJUIOKHCNFMM-UHFFFAOYSA-N 276.300 0.296 0 40 CCAB CC(C)[C@H](CNC(=O)[C@@H]1CCS(=O)(=O)C1)N(C)C 42031095 JLNDXZFCJTUFQK-MNOVXSKESA-N 276.402 0.124 0 40 CCAB Cc1n[nH]c(=O)nc1N1CCN(c2ccc(F)cc2)CC1 12112605 NXVCBBVGFFFPEA-UHFFFAOYSA-N 289.314 0.939 0 40 CCAB CCn1cnnc1CNC(=O)N1CCSCC1 46964994 HRBQCJMDMGVAEQ-UHFFFAOYSA-N 255.347 0.556 0 40 CCAB COc1ccc(CNC(C)=C2C(=O)NC(=O)NC2=O)cc1 23624211 LSKAFOPDVWTZSS-UHFFFAOYSA-N 289.291 0.425 0 40 CCAB O=C(Cn1cnnn1)N[C@H]1CCC[C@H](C(F)(F)F)C1 47665707 YVUYSDNQGSQRTM-YUMQZZPRSA-N 277.250 0.910 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@@H]1C[C@@H]1C 35249221 BRJWXOZYIYRZRU-TUAOUCFPSA-N 298.383 0.853 0 40 CCAB CCN1CCN(CCCNC(=O)c2cnns2)CC1 57308183 MUTMHYSMUXYHCQ-UHFFFAOYSA-N 283.401 0.296 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)C1 58247997 MZPJJXOXPYVMSQ-MNOVXSKESA-N 289.401 0.160 0 40 CCAB O=C(CO)N1CCO[C@]2(CCCC[C@@H]2N2CCCC2)C1 306136903 QGIWOIWFBDVTQM-DZGCQCFKSA-N 282.384 0.615 0 40 CCAB CCn1ccnc1S(=O)(=O)Cc1ccc(C(N)=O)cc1 49101905 OXTUYNPSAWDWGU-UHFFFAOYSA-N 293.348 0.976 0 40 CCAB C[C@@H](Cn1cccn1)NCC(=O)NCC(F)(F)F 49309884 HOJKQIVLCGMCPF-QMMMGPOBSA-N 264.251 0.540 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N[C@H]2CCc3ncnn3C2)no1 69534773 YKKNDWWCNHNZRT-ZJUUUORDSA-N 290.327 0.506 0 40 CCAB O=C(Nc1ccc[nH]c1=O)C1CCN(C(=O)C2CC2)CC1 65534107 WKFHDQCRRJKJSL-UHFFFAOYSA-N 289.335 0.962 0 40 CCAB O=C(CCn1cnnn1)OCC(=O)c1ccc(F)cc1 4751624 HHMSIWADWPXMFI-UHFFFAOYSA-N 278.243 0.628 0 40 CCAB CS(=O)(=O)c1nccn1Cc1ccc(C(N)=O)cc1 96444622 JXSXNRVFIBFESF-UHFFFAOYSA-N 279.321 0.434 0 40 CCAB CCCCN(C)S(=O)(=O)N[C@@H]1CN(CC)C[C@@H]1C 76058567 YSHUOSFXQQEVMO-NWDGAFQWSA-N 277.434 0.893 0 40 CCAB Cc1ccccc1CNC(=O)C[S@@](=O)CCO 95993728 RKLNGCALSPQHGJ-QGZVFWFLSA-N 255.339 0.352 0 40 CCAB CN(C)C[C@@H]1CN(C(=O)c2ccnn2C)Cc2cncn21 306143632 YHFGLPKKTMACBF-GFCCVEGCSA-N 288.355 0.375 0 40 CCAB COC(=O)c1c(C)n[nH]c1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C 71284026 XHKRSHHXIGAQOI-SFYZADRCSA-N 295.295 0.800 0 40 CCAB C[C@@]1(C(N)=O)CCCN(C(=O)c2cncs2)C1 72368397 FLSZRWCZWFEFEM-LLVKDONJSA-N 253.327 0.871 0 40 CCAB COc1cc2c(cc1OC)[C@@H]1CN(C)C[C@]1(C(=O)O)NC2 217674656 YBJHYAYHGCNOSS-NHYWBVRUSA-N 292.335 0.659 0 40 CCAB CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C 79670334 MYTAFXBNPKBRNX-UONOGXRCSA-N 291.395 0.833 0 40 CCAB CN(C)[C@@](C(=O)O)(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 72210154 CMDOSJWACNQRCU-OCCSQVGLSA-N 297.376 0.963 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCOCC2)c1Cl 27933831 XVNIFPBCSHDUQA-UHFFFAOYSA-N 265.722 0.094 0 40 CCAB Cc1ccc(CNC(=O)C(=O)NC[C@](C)(O)C2CC2)cc1 62021761 KLNUQRIVGQBNTK-INIZCTEOSA-N 290.363 0.888 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)n(C)n1 238917614 SROGGHFUZZEXDM-WXHSDQCUSA-N 279.340 0.795 0 40 CCAB CC1(C)[C@H]2CC[C@]1(C(=O)N1CCNCC1)C(=O)C2 85385726 JABAOMYJRWSLEM-IINYFYTJSA-N 250.342 0.814 0 40 CCAB O=C(NC[C@H](O)c1cccc(F)c1)[C@H]1CCCN1 95097971 BRRINPPWOFRMII-NEPJUHHUSA-N 252.289 0.727 0 40 CCAB Cc1nnc(N2CCOC[C@]3(CCCNC3)C2)o1 96229362 UUHIBRZVOJZDOK-LBPRGKRZSA-N 252.318 0.584 0 40 CCAB CCN(CC)[C@H](C)CNC(=O)N1CCN(C2CC2)C(=O)C1 96450949 LEYXVLSMWIOIDO-GFCCVEGCSA-N 296.415 0.733 0 40 CCAB CN(C)C(=O)CN1CCN(C(=O)c2ccccc2)CC1 49092555 ZKKFCDYJRYZPCO-UHFFFAOYSA-N 275.352 0.533 0 40 CCAB COc1ccc(-n2ccnc(N3CC[C@H](N)C3)c2=O)cc1 96530594 XOSFUDGNIZVPCI-NSHDSACASA-N 286.335 0.779 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(CN)CO 242649256 RYNLJPSRUVPVEG-TUAOUCFPSA-N 255.339 0.134 0 40 CCAB CO[C@H]1CCN(C(=O)c2c[nH]cn2)C[C@@]12CCCO2 257342331 ZOECCFVERYCPFI-AAEUAGOBSA-N 265.313 0.820 0 40 CCAB CNC(=O)[C@]1(c2cnccn2)CCCN1CC1CC1 257245119 IODBOMKCEGZDFG-CQSZACIVSA-N 260.341 0.924 0 40 CCAB CO[C@H]1CN(C(=O)CCn2ccnc2)C[C@@]12CCCO2 257269981 MSGXAOPLGHNASQ-JSGCOSHPSA-N 279.340 0.680 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cc2cccs2)C1 257275446 NPLFERPUQWWQRW-LLVKDONJSA-N 295.408 0.427 0 40 CCAB CNC(=O)[C@H]1CCC[C@@H]1N=c1cc[nH]cc1C(=O)OC 585142474 XBUUZIACDMAVDT-ONGXEEELSA-N 277.324 0.617 0 40 CCAB NC(=O)C[C@@H](N)C(=O)NCc1ccc(F)c(Cl)c1 53156574 KLOAJZXUZLOMON-SECBINFHSA-N 273.695 0.298 0 40 CCAB COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CCCN2C1(C)C 54969052 QZOLDQZLTJTYLN-KXUCPTDWSA-N 255.314 0.821 0 40 CCAB O=C(O)C[C@@H]1CC[C](NC(=O)Cc2cccs2)B(O)O1 1560404639 ZOJLIOTWKZETMK-QMMMGPOBSA-N 296.133 0.612 0 40 CCAB O=C1CC[C@H](C(=O)N2CCC[C@H](Oc3cccnn3)C2)N1 225451156 JHDWSUWTPKWOKE-WDEREUQCSA-N 290.323 0.125 0 40 CCAB CC(=O)NCCNC(=O)CCNC(=O)c1ccccc1 40159726 UKLBJJULLAXFRJ-UHFFFAOYSA-N 277.324 0.059 0 40 CCAB C[C@@H](C(=O)N1CCCC[C@H]1C(=O)O)n1cncn1 20258910 HGZVCSKNKZNFBY-IUCAKERBSA-N 252.274 0.305 0 40 CCAB Cc1nnsc1C(=O)N1CCCC[C@H]1C(=O)O 20250365 MYZPISWNTQGTKR-ZETCQYMHSA-N 255.299 0.926 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)c1cnn(-c2ccccc2)n1 40522135 RZPRRAAVMRPQPP-LBPRGKRZSA-N 299.334 0.666 0 40 CCAB Cn1cc(Cl)c(C(=O)NC(=S)N2CCOCC2)n1 289745 MXTYOLFFDSAKJX-UHFFFAOYSA-N 288.760 0.420 0 40 CCAB CNC(=O)c1nnsc1N1C[C@H](C)O[C@@H](C)C1 1416939 IIRWIENCVIPABK-BQBZGAKWSA-N 256.331 0.511 0 40 CCAB CC(=O)c1cccc(N[C@H]2CS(=O)(=O)C[C@H]2O)c1 4159061 DZCYQKAOPTYRSK-NWDGAFQWSA-N 269.322 0.459 0 40 CCAB COc1ccccc1-n1nnnc1SCCO 8130138 PBXNAAUMYVOFIL-UHFFFAOYSA-N 252.299 0.755 0 40 CCAB CON(C)C(=O)c1cccc(NS(C)(=O)=O)c1 32779836 IPUJNPKFYNZJQX-UHFFFAOYSA-N 258.299 0.692 0 40 CCAB Cc1oc2nc[nH]c(=O)c2c1C(=O)N[C@@H](C)C(=O)O 37434652 NUNUVHAYQFZCBF-BYPYZUCNSA-N 265.225 0.027 0 40 CCAB O=C1CCC(C(=O)N(C[C@@H]2CCOC2)C2CC2)=NN1 37503696 FCARTVVAQUJJCT-VIFPVBQESA-N 265.313 0.280 0 40 CCAB CCC/C=C/C=C\[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1CO 104186566 MPOXQBRZHHNMER-FSBHAYIJSA-N 254.326 0.818 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)CN1CCCC1=O 42512731 CZJFKAUTGIPCKE-JTQLQIEISA-N 250.302 0.010 0 40 CCAB CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)O1 59091541 MJDHNUNTWAOQPO-GARJFASQSA-N 260.242 0.159 0 40 CCAB CN(C)C(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1cnn(C)c1 107768321 VFNKVIWFLJRJLD-OLZOCXBDSA-N 277.372 0.750 0 40 CCAB O=C(NCCNc1ccccn1)N1CCC(O)CC1 89883902 JPYZFMOKDJRDFZ-UHFFFAOYSA-N 264.329 0.660 0 40 CCAB CS(=O)(=O)N1CCN(c2ccccc2O)CC1 43828294 BJVGQDNUYBTDNJ-UHFFFAOYSA-N 256.327 0.474 0 40 CCAB CCc1cc(C(=O)NC(C)(C)CN2CCN(C)CC2)on1 23247825 GQPHZFKYLVUIIE-UHFFFAOYSA-N 294.399 0.993 0 40 CCAB C[C@]1(NS(=O)(=O)c2ccccc2)CCS(=O)(=O)C1 3292378 PIVTVNPQVPYYKT-NSHDSACASA-N 289.378 0.542 0 40 CCAB CCOC(=O)N(C)CC(=O)N[C@H](C)Cn1cccn1 48127305 PBDYOMGFYHPHDS-SNVBAGLBSA-N 268.317 0.476 0 40 CCAB CCN(C(=O)Cn1c(-c2ccccn2)noc1=O)C1CC1 58292666 JNTXNQKAQLWFTC-UHFFFAOYSA-N 288.307 0.909 0 40 CCAB CC(C)(CO)[C@H](O)C(=O)NCCCCCC(=O)O 4026897 WIBRTSNRTOPKSU-SNVBAGLBSA-N 261.318 0.127 0 40 CCAB biogenic Cc1ccoc1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 65457153 BFIVUDKXHFPUDZ-SECBINFHSA-N 257.311 0.847 0 40 CCAB C[C@@H]1C(=O)N(CC(=O)NC(N)=O)C(=O)N1c1ccccc1 14170382 LMPGVYFPQMTGJD-MRVPVSSYSA-N 290.279 0.039 0 40 CCAB CS[C@H](C)C(=O)N1CCN(CC(C)(C)O)CC1 69947249 XKWPRGAMIZLKPL-SNVBAGLBSA-N 260.403 0.653 0 40 CCAB CCCc1cc(O)n2nc(C(=O)N3CCOCC3)nc2n1 8743582 BTOXJZUXLNIEDO-UHFFFAOYSA-N 291.311 0.255 0 40 CCAB CC(C)N1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O 19669725 RSRMBVAPXVTDPW-UHFFFAOYSA-N 269.278 0.938 0 40 CCAB in-vitro CC(C)OCCS(=O)(=O)N1CC[C@H](C(=O)O)C1 93665501 BYTXLOYSRTVKKS-VIFPVBQESA-N 265.331 0.148 0 40 CCAB CCCc1n[nH]c([C@@H]2CN(C(=O)c3cnc[nH]3)CCO2)n1 78889850 MSCMBNWFFGTLGE-JTQLQIEISA-N 290.327 0.694 0 40 CCAB Cc1ccc(O)c(C(=O)N[C@H]2CC[S@](=O)C2)c1 78994564 ORKLPVXUXWDVIQ-HUTHGQBESA-N 253.323 0.951 0 40 CCAB Cn1ccnc1C(=O)NCc1n[nH]c(=S)n1C1CC1 75092402 YAUSXSKMRFBVME-UHFFFAOYSA-N 278.341 0.939 0 40 CCAB NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 72187407 DEXXSYVEWAYIGZ-GFCCVEGCSA-N 291.307 0.334 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(CN)CO 218083775 OMANGMOCHFDKMK-MELADBBJSA-N 299.392 0.533 0 40 CCAB Cc1ccnc([C@@H]2CCCN(S(C)(=O)=O)C2)n1 72348492 GRVQWJNEJXJWKL-SNVBAGLBSA-N 255.343 0.924 0 40 CCAB COC(=O)[C@]12C[C@@H]3C[C@@H](C[C@@](C(=O)OC)(C1)C3=O)C2=O 195528817 AGCGBVXRBQTMPO-JIQLLMHVSA-N 280.276 0.277 0 40 CCAB COc1ccc(CCNC(=O)c2cn(C)nn2)cc1OC 41511652 CRQCBJGFODIZNL-UHFFFAOYSA-N 290.323 0.805 0 40 CCAB C[C@H]1Cc2ccccc2N1C(=O)CS(=O)(=O)C[C@@H](C)O 331332688 HZZHGAFVQNHZPU-WDEREUQCSA-N 297.376 0.760 0 40 CCAB Cc1cc(S(=O)(=O)NC[C@]2(O)CCOC2)ccc1F 178984185 PBMMWXOWIIDXNF-GFCCVEGCSA-N 289.328 0.564 0 40 CCAB CCOC(=O)Nc1ccc2nc(C)n(N)c(=O)c2c1 255190724 YZVFZNIATJJCFT-UHFFFAOYSA-N 262.269 0.987 0 40 CCAB CN(C)c1ccc([C@@H](O)CNC(=O)C(=O)NC2CC2)cc1 90611892 QSXKCHZZUBOLNG-ZDUSSCGKSA-N 291.351 0.181 0 40 CCAB O=C(c1ncccn1)N1CCC[C@H](Oc2ccncn2)C1 575606132 SFNJZKGRRGYPBR-NSHDSACASA-N 285.307 0.950 0 40 CCAB Cn1cc(CN2Cc3ncn(C)c3C[C@@H]2CO)cn1 585094747 KHLDUXYSEFMETD-LLVKDONJSA-N 261.329 0.073 0 40 CCAB Cc1nc(/C=C/C(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)cs1 585289449 GNXHMLSYFABZHT-SZXPGBEWSA-N 282.365 0.807 0 40 CCAB O=C(C[C@@H]1CCCO1)N[C@]1(C(=O)O)CCSC1 87208334 CUDMDGBSLBFETE-GZMMTYOYSA-N 259.327 0.632 0 40 CCAB CC1(C)CN=C(N2CCN(CCn3cncn3)CC2)S1 85821403 CGCPBBNCOSQKGY-UHFFFAOYSA-N 294.428 0.777 0 40 CCAB COc1ccc(OC)c(C(=O)O[C@H](C)C(N)=O)c1 5216863 SUDFFEOXAOROCO-SSDOTTSWSA-N 253.254 0.734 0 40 CCAB CNC(=O)CN1CCN(c2ncnc3ccsc23)CC1 95946701 FJUQCCRBXORSJJ-UHFFFAOYSA-N 291.380 0.559 0 40 CCAB CO[C@H](CCSC)CNS(=O)(=O)C1CC1 1775968023 JLIPUEQTHCOHJV-MRVPVSSYSA-N 253.389 0.836 0 40 CCAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@@](O)(C(=O)O)[C@H]1CO 1772591665 KQFWDDXLELWZJH-AQNPLBQLSA-N 270.325 0.704 0 40 CCAB Cn1nc(C2CC2)cc1CS(=O)(=O)CCC(=O)O 12398851 JBVADKQIUBJZTR-UHFFFAOYSA-N 272.326 0.687 0 40 CCAB O=C(N1CCOCC1)N1CC[C@H](Oc2ccncc2)C1 127477649 HMIWVZSQUSNXHH-ZDUSSCGKSA-N 277.324 0.987 0 40 CCAB Cc1cc(O)cc(=O)n1[C@H](Cc1c[nH]cn1)C(=O)O 11851038 MCFDBBUHFVHWOZ-SNVBAGLBSA-N 263.253 0.454 0 40 CCAB Cn1cc(C(=O)N2CCC23CN(C(=O)C2(F)CC2)C3)cn1 1565545260 YNVIJMVNDLDUCS-UHFFFAOYSA-N 292.314 0.349 0 40 CCAB CC[C@H](C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 424159 XZDXOACACJTIOQ-VIFPVBQESA-N 275.308 0.605 0 40 CCAB CN1CCC(CNC(=O)C(=O)NCc2cccs2)CC1 22999020 MFFJPWTWJJMOLU-UHFFFAOYSA-N 295.408 0.822 0 40 CCAB CCOCC(=O)NCCn1ccnc1-c1cnccn1 575607555 CUXLZGGTJUGVFE-UHFFFAOYSA-N 275.312 0.493 0 40 CCAB O=C(CCNC(=O)c1ccoc1)NCc1cc[nH]n1 40445085 WPYBMXWPTAFIEO-UHFFFAOYSA-N 262.269 0.439 0 40 CCAB Cc1cc(C)cc(OC[C@@H](O)CN2CCNC(=O)C2)c1 40459130 ZKRAKYOYGXYEHW-ZDUSSCGKSA-N 278.352 0.475 0 40 CCAB C[C@@H]1C[C@@H](C)CN(CCNc2ccc3nnnn3n2)C1 40539353 XRBAXIGJHDZGRK-GHMZBOCLSA-N 275.360 0.909 0 40 CCAB O=C1CCC(=O)N1c1cccc(N2C(=O)CCC2=O)n1 266024 JHXAYAXKTJTGQK-UHFFFAOYSA-N 273.248 0.388 0 40 CCAB O=C(C[C@H](NCCO)C(=O)O)Nc1ccccc1 3354682 MLLNYSCRVXVWGE-JTQLQIEISA-N 252.270 0.050 0 40 CCAB CC(C)(C)NC(=O)Cn1nc2n(c1=O)CCCCC2 29864397 CGSIKLOCMFFBSJ-UHFFFAOYSA-N 266.345 0.686 0 40 CCAB CCN1CCN(C(=O)[C@H](C)N(C)Cc2cnccn2)CC1 177230995 KGWSWTMJFPJDGO-ZDUSSCGKSA-N 291.399 0.461 0 40 CCAB NC(=O)NC[C@@H]1CCCN(C(=O)Nc2nncs2)C1 47320929 ATKVFBQROJJXNA-ZETCQYMHSA-N 284.345 0.450 0 40 CCAB O=C([C@H]1Cc2ccccc2S1)N1CCN(CCO)CC1 35186866 YHSBORHYXAXEJF-CQSZACIVSA-N 292.404 0.840 0 40 CCAB CC(C)n1ncc(N2CCNCC2)c(Cl)c1=O 62701981 JHJAKVZALKKWJN-UHFFFAOYSA-N 256.737 0.887 0 40 CCAB C[C@H]1COCCN1S(=O)(=O)N1CCC[C@@H](C)C1 44914346 ZFKBVMKIKSRXMM-MNOVXSKESA-N 262.375 0.684 0 40 CCAB Cn1nnnc1S(=O)(=O)Cc1ccc(F)cc1Cl 44973374 FMIFXICPDDDCOR-UHFFFAOYSA-N 290.707 0.977 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc2c(c1)CCC2 2391954 XVHXJEBWPCMTOS-UHFFFAOYSA-N 255.295 0.538 0 40 CCAB CC[C@@H]1CCCCN1CC(=O)N1CCC(C(N)=O)CC1 48418962 HUAPLHCFCXZACY-CYBMUJFWSA-N 281.400 0.975 0 40 CCAB COc1ccccc1CC(=O)N1CCN(C(C)=O)CC1 12911487 GFIIMPDRFVLXHI-UHFFFAOYSA-N 276.336 0.928 0 40 CCAB COc1ccc(C(N)=O)c(OCC(=O)NC2CC2)c1 8328602 ODZSQFRPBKZEGG-UHFFFAOYSA-N 264.281 0.452 0 40 CCAB CN(CC(N)=O)C(=O)c1cc2c(cc1O)CCCC2 49248346 MVFKHVLBSBAEND-UHFFFAOYSA-N 262.309 0.828 0 40 CCAB Cn1cc(CC(=O)Nc2nnn[nH]2)c2ccccc21 49750543 CODFSHWCAXZQKU-UHFFFAOYSA-N 256.269 0.873 0 40 CCAB CC(C)n1nc2n(c(=O)c1=O)CCC21CCN(C)CC1 306128727 HJBOCBLINPVMSE-UHFFFAOYSA-N 278.356 0.353 0 40 CCAB O=C(O)C1CN(C(=O)COc2ccccc2F)C1 71173040 FOGSALNMCPMRDO-UHFFFAOYSA-N 253.229 0.748 0 40 CCAB COCCCNC(=O)c1cc(C)nc(N2CCOCC2)n1 71195508 XAUOUSAHOMVIAI-UHFFFAOYSA-N 294.355 0.388 0 40 CCAB C[C@@H](NC(=O)NCCc1cccnc1)c1nncn1C 89913978 YPNWXCAIZNNQPT-SNVBAGLBSA-N 274.328 0.813 0 40 CCAB C[C@H](OC(=O)CCn1c(=O)oc2ccccc21)C(N)=O 7621988 WOOYTTNHYXVQQB-QMMMGPOBSA-N 278.264 0.402 0 40 CCAB CC(C)NC(=O)NC(=O)[C@H](C)N1CCC(O)CC1 16338539 ZZPJPXRNBRDTLN-VIFPVBQESA-N 257.334 0.066 0 40 CCAB CC[C@H](C)[C@H](NS(=O)(=O)c1cccs1)C(N)=O 71792762 ONLZRCBQKAXANO-CBAPKCEASA-N 276.383 0.926 0 40 CCAB Cn1cc([C@H]2CCCN2C[C@H](O)Cn2cccn2)cn1 71799288 YRYQSOCCFHXMKG-UONOGXRCSA-N 275.356 0.815 0 40 CCAB O=C1NC(=O)[C@]2(CCN(C(=O)CC3=CCCCC3)C2)N1 72290713 NHOCHNDWWDSSQQ-CQSZACIVSA-N 277.324 0.687 0 40 CCAB Cc1n[nH]cc1CNC[C@H]([C@H]1CCOC1)N1CCOCC1 97159504 WQIFYWIFRIPBRH-DZGCQCFKSA-N 294.399 0.545 0 40 CCAB C[C@H](O)CN(c1ccccc1)S(=O)(=O)N(C)C 95960869 SWSQKOQFKSNMGY-JTQLQIEISA-N 258.343 0.680 0 40 CCAB CC(C)Nc1ncc(CNCCCNCCO)cn1 62718449 GMHKRFZXWHCXDM-UHFFFAOYSA-N 267.377 0.359 0 40 CCAB C[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@H]2OC(C)(C)O[C@H]12 38339163 XXYNQHIPVNHJFE-VPCXQMTMSA-N 285.275 0.402 0 40 CCAB in-vitro O=C1COCc2ccccc2N1[C@H]1CCS(=O)(=O)C1 217342452 NCWVCLLLWXOWBW-NSHDSACASA-N 281.333 0.737 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)[C@@H]1C[C@H]1c1cccnc1 78911013 DAPZWINXKDFRKS-NWDGAFQWSA-N 273.336 0.922 0 40 CCAB CN1CCC(c2ncncc2S(C)(=O)=O)CC1 72369476 VCCOTBRGFZGXCM-UHFFFAOYSA-N 255.343 0.689 0 40 CCAB CCc1noc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1 46087492 JICQSKFVRIGIBQ-SECBINFHSA-N 291.315 0.025 0 40 CCAB CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)NCC1CC1 225403988 WBGGQCZJSCGSBU-QWHCGFSZSA-N 279.384 0.502 0 40 CCAB biogenic,in-vitro O=C(c1ccno1)N1CC[C@H](Oc2cnccn2)C1 225791654 BRLYFLKGHNXMJQ-VIFPVBQESA-N 260.253 0.758 0 40 CCAB CCNc1ncc(C2=NO[C@](C)(C(=O)O)C2)cn1 226084004 WJFYNCUYSALPEI-NSHDSACASA-N 250.258 0.876 0 40 CCAB O=C(NCc1ccc(F)cc1)NC[C@@]1(O)CCOC1 178944987 SLAKURYVRJGPTE-ZDUSSCGKSA-N 268.288 0.776 0 40 CCAB O=C(CCO)N1CC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1 96220131 QOWVANHBLUYTBR-RISCZKNCSA-N 292.339 0.031 0 40 CCAB CC(=O)N1CCC[C@@H]1c1nccc(CNS(C)(=O)=O)n1 257338740 YYUGJTZYDXDMHC-LLVKDONJSA-N 298.368 0.209 0 40 CCAB O=C(CN1CCC[C@H](c2ccnc(O)n2)C1)N1CCCC1 257227005 FNFAXVLSDKGXNU-LBPRGKRZSA-N 290.367 0.984 0 40 CCAB Cc1cnn(CC(=O)N2CCOC[C@@H]2c2ccn[nH]2)c1 257202637 AMRXWOTUQLZKHN-GFCCVEGCSA-N 275.312 0.515 0 40 CCAB CCCS(=O)(=O)N1CC2(C[C@@H](OC)CCO2)C1 575404901 PNHPHGRTSAXFIU-JTQLQIEISA-N 263.359 0.606 0 40 CCAB CO[C@H]1CCOC2(C1)CN(Cc1cnn(C)c1)C2 585105351 UTTABETYGQBMCY-LBPRGKRZSA-N 251.330 0.800 0 40 CCAB CCNC(=O)CN(C)C(=O)[C@@H](C)NC(=O)OC(C)(C)C 48735190 HQXJRJLZACLYQH-SECBINFHSA-N 287.360 0.494 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NCCCN(C)C)cc1 5378500 FVHWDUHZLPSCAE-UHFFFAOYSA-N 299.396 0.875 0 40 CCAB CCn1c(CCNC(=O)[C@H]2CCCO2)nnc1SC 5001779 NCIKJWKLHYBREH-SECBINFHSA-N 284.385 0.858 0 40 CCAB C[C@@H](CS(=O)(=O)Nc1ccc(C(=O)O)cc1)C(=O)O 11848941 XYONCUVJHOYVNJ-ZETCQYMHSA-N 287.293 0.847 0 40 CCAB NC(=O)CN1CCC(O)(Cn2cnc3ccccc32)CC1 19376685 XYRGHOSRSSTYRB-UHFFFAOYSA-N 288.351 0.349 0 40 CCAB Cc1nc(N2CC[C@](F)(C(N)=O)C2)c2cnn(C)c2n1 1888842580 QDGKZSHSQHRFKL-GFCCVEGCSA-N 278.291 0.075 0 40 CCAB Cc1cnc(N2CCO[C@@H](C(=O)NC3CC3)C2)nc1 1888844497 AGNAGHFOJLUQAQ-LLVKDONJSA-N 262.313 0.269 0 40 CCAB C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1)c1ccc(F)cc1F 37014955 OJACQRSPFAQMLT-DXBFQKDVSA-N 270.279 0.865 0 40 CCAB NC(=O)c1cc(N2CC[C@@H](N)C2)nc2ccccc12 68770930 FGCKPUPAWFRJLY-SECBINFHSA-N 256.309 0.871 0 40 CCAB C[C@@H](O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O 2060993510 VQDYRGFUULADHK-XCBNKYQSSA-N 271.700 0.833 0 40 CCAB Cn1ncc(NC2CCNCC2)c1C(=O)N1CCOCC1 19657320 XBEXBZLFTCMYMG-UHFFFAOYSA-N 293.371 0.056 0 40 CCAB NC[C@H]1CCN(S(=O)(=O)c2cccc(F)c2)C1 50246501 HJZVABYTVUAIJS-SECBINFHSA-N 258.318 0.795 0 40 CCAB O=C(NC1CCCC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 30980368 BOMWLZQKKQJKGH-ZDUSSCGKSA-N 295.383 0.962 0 40 CCAB CCCn1nc(C(=O)NCC(F)(F)F)ccc1=O 40460032 ZTYNRQFLZHRTIV-UHFFFAOYSA-N 263.219 0.945 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc2ccccc2n1 40543943 WNRRFYOEIXSKBC-UHFFFAOYSA-N 250.279 0.924 0 40 CCAB CO[C@@H]1C[C@H](C(=O)O)N(C(=O)c2cc(C3CC3)on2)C1 36980021 DLZKGIUKRAHKRF-PSASIEDQSA-N 280.280 0.866 0 40 CCAB COc1ccc(C(N)=O)c(OCC(=O)N2CCCC2)c1 8344293 OPYRFAAWTULDIL-UHFFFAOYSA-N 278.308 0.795 0 40 CCAB CCn1ncc(S(=O)(=O)N(C)Cc2ccnn2C)c1C 2803492 VHSMXIZXJGHCOI-UHFFFAOYSA-N 297.384 0.766 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@H](c2ccc(F)cc2)C1=O 2645083 AUORCMGKQSQYEX-LLVKDONJSA-N 279.271 0.507 0 40 CCAB CN1CC[C@@]2(CCCN(C(=O)[C@@H]3CCOC3)CC2)C1=O 108536218 ZVBZHUGCFCAHKR-IUODEOHRSA-N 280.368 0.884 0 40 CCAB CCCCn1nnnc1CN[C@H]1CCc2ncnn2C1 69620753 ASOJSFVTNIJISG-JTQLQIEISA-N 276.348 0.169 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)OCO2 42477616 PTFDIKNCPWTZKL-JTQLQIEISA-N 276.292 0.814 0 40 CCAB CN1C(=O)C(=O)N(Cc2ccc(C(=O)O)cc2)C1=O 12504800 YBKZSQXAULGMMM-UHFFFAOYSA-N 262.221 0.305 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 54866737 VZRMMWXGKVNNQD-LLVKDONJSA-N 299.396 0.225 0 40 CCAB COC(=O)[C@@H]1C[C@H](C(=O)OC)CCN1Cc1cc(C)on1 108332191 RKKYFMOJEWXLCL-PWSUYJOCSA-N 296.323 0.910 0 40 CCAB CN1CCO[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)C1 108327318 CGMZKRCFKOEXEF-KGLIPLIRSA-N 278.352 0.037 0 40 CCAB O=C(O)c1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1 1985787 YRWBEYHBSUXSJU-JTQLQIEISA-N 263.249 0.818 0 40 CCAB COc1cc(C(=O)Nc2cc[nH]n2)ccc1OCC(N)=O 58064629 WWXALFHBDZRHHU-UHFFFAOYSA-N 290.279 0.535 0 40 CCAB CC(=O)NCCNS(=O)(=O)c1cc(F)cc(F)c1 10508104 NWKYAZPPAXGUJZ-UHFFFAOYSA-N 278.280 0.379 0 40 CCAB O=C(Cn1ccccc1=O)NCCN1CCCCCC1 48287008 HHOOYAHBUBVSFU-UHFFFAOYSA-N 277.368 0.841 0 40 CCAB CC(=O)N(C(C)=O)c1ccc(S(=O)(=O)O)cc1 22116219 GSPMWVASTKCPQJ-UHFFFAOYSA-N 257.267 0.833 0 40 CCAB CC(C)NC(=O)NC(=O)COC(=O)c1ccco1 3523578 DEQIAEJPSZZIMY-UHFFFAOYSA-N 254.242 0.671 0 40 CCAB Cn1nccc1C(=O)N1CCN(Cc2ccncc2)CC1 63501840 MALICLOZERDOEO-UHFFFAOYSA-N 285.351 0.773 0 40 CCAB CN(C)C[C@H]1CN(CCCN2CCCC2=O)CCO1 69819002 VJRQYIXLIINLHJ-ZDUSSCGKSA-N 269.389 0.261 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](NC(=O)c2ccccn2)C1 49356993 ISQSNWAAYWYKAY-SNVBAGLBSA-N 283.353 0.235 0 40 CCAB O=C(c1ccc2c(c1)COC2)N1CCN(CCO)CC1 78783497 FFCTVEJXQGASTP-UHFFFAOYSA-N 276.336 0.467 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)NCc1ccccc1 4497842 IQWIQEJCGYQZPL-AWEZNQCLSA-N 289.379 0.903 0 40 CCAB C[C@@H]1CCC[C@H](NC(=O)Cn2[nH]c(=O)ccc2=O)[C@@H]1C 65547281 PQWPDQWFFSWUMH-MXWKQRLJSA-N 279.340 0.478 0 40 CCAB C[C@H](CN1CCN(c2ccccc2)CC1)NC(N)=O 80542627 XZACATUGWLPVEZ-GFCCVEGCSA-N 262.357 0.865 0 40 CCAB Cc1c(C(=O)c2ccc(F)cc2)c(=O)n(C)c(=O)n1C 15921993 FWIMVUFNQUIMHQ-UHFFFAOYSA-N 276.267 0.763 0 40 CCAB OC1CN(c2ccc3nnc(C(F)(F)F)n3n2)C1 68425966 NMGAKCBDIXJLDI-UHFFFAOYSA-N 259.191 0.324 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2ccnc(C)n2)CC1 71881142 AYVVNNPVQTTXRK-GFCCVEGCSA-N 278.356 0.314 0 40 CCAB NS(=O)(=O)[C@H]1CCCN(C(=O)CCC(F)(F)F)C1 84124687 HVYVRZXBLRIZNA-ZETCQYMHSA-N 288.291 0.608 0 40 CCAB COCCNC(=O)CN[C@H](C)[C@@H](C)n1cccn1 72269722 QHTJZYCZMUYJFC-GHMZBOCLSA-N 254.334 0.185 0 40 CCAB CC(C)CCn1c(N)nc2c1c(=O)n(C)c(=O)n2C 72226880 OPVHLSOOWUIVAJ-UHFFFAOYSA-N 265.317 0.062 0 40 CCAB biogenic O=C(CN1CCO[C@@H](c2nccs2)C1)N1CCNC1=O 97203729 JHMLHPFTHJLCFT-SECBINFHSA-N 296.352 0.068 0 40 CCAB O=C([C@H](O)c1ccccc1)N1CCN(c2cccnn2)CC1 73246905 YYSYITDGSYSAGB-OAHLLOKOSA-N 298.346 0.859 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CCOc1ccccc1F 88375146 OVZZBPNPJFNQRW-LLVKDONJSA-N 297.282 0.907 0 40 CCAB COCc1ccc(CNC(=O)CN2CC[C@H](CO)C2)cc1 89420328 BYYJDUPJQUIQQW-HNNXBMFYSA-N 292.379 0.763 0 40 CCAB COc1ccc2c3nc(O)n(N)c(=O)c3n(C)c2c1 408712496 VTLJTQBINNTVBC-UHFFFAOYSA-N 260.253 0.316 0 40 CCAB CCOC(=O)[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)CC 218023222 WHKGZJFZYKLEBO-MBNYWOFBSA-N 297.376 0.848 0 40 CCAB CCOC(=O)C[C@@H]1NCCN(Cc2ccccc2)C1=O 72233575 NRGQKDGNPDJYKI-ZDUSSCGKSA-N 276.336 0.940 0 40 CCAB NC(=O)c1ccc(NC(=O)[C@H]2CSCCC(=O)N2)cc1 75171232 DFDGTFNFGRQEDV-SNVBAGLBSA-N 293.348 0.346 0 40 CCAB CN(C)S(=O)(=O)CCCn1cnn(C(C)(C)C)c1=O 120317382 UYUFLKQONNCRDB-UHFFFAOYSA-N 290.389 0.081 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)CN 218024876 JIXGMOXYSCHMHC-TUAOUCFPSA-N 254.355 0.243 0 40 CCAB COC(=O)[C@H](O)CCN1C(=O)c2ccccc2C1=O 38955569 USEAEYZYJCMLHF-SNVBAGLBSA-N 263.249 0.207 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N[C@@H]1C 71255562 XVOQMOGMRVWPRN-IMSYWVGJSA-N 271.313 0.294 0 40 CCAB Cc1cnc(N[C@@H]2CCC(=O)N(C)C2)nc1N(C)C 32533098 WBJHSJRODYHFQU-SNVBAGLBSA-N 263.345 0.884 0 40 CCAB Nc1c(C(=O)O)cnc2nc(-c3ccncc3)nn12 72415099 RJNYQRDXDCWNSV-UHFFFAOYSA-N 256.225 0.467 0 40 CCAB COCCOCCS(=O)(=O)NCc1ccc(F)cc1 62076381 LHYRRNWIBMAXIL-UHFFFAOYSA-N 291.344 0.908 0 40 CCAB O=C(Cn1c(=O)oc2ccccc21)NCCc1cncnc1 225588961 QEAQEQFVPMBPFF-UHFFFAOYSA-N 298.302 0.743 0 40 CCAB COc1ccc(NC(=O)C(=O)NC(C)(C)C)cn1 40266422 GWIWMMNPTSKGQJ-UHFFFAOYSA-N 251.286 0.943 0 40 CCAB Cc1nc(=NC(=O)[C@@H](C)OC[C@H]2CCCO2)s[nH]1 332283726 FWUVKWILBNGYBH-VXNVDRBHSA-N 271.342 0.791 0 40 CCAB COc1cccc(CN2CCC[C@H]2CS(N)(=O)=O)c1 96483339 NKNCKBSGAAOKHC-LBPRGKRZSA-N 284.381 0.948 0 40 CCAB O=C(Nc1n[nH]c(C2CC2)n1)c1ccn2nnnc2c1 95472415 OZBGFGILKYQKEH-UHFFFAOYSA-N 270.256 0.372 0 40 CCAB O=C(NC[C@@H]1CC[C@H]2NCCO[C@@H]12)c1ccco1 247463134 BQSNSVHNVGFPOD-UMNHJUIQSA-N 250.298 0.776 0 40 CCAB CC(=O)NCC[C@H]1CCCCN1C(=O)c1cnn(C)c1 257300558 RUTTZKULEBDKMH-CYBMUJFWSA-N 278.356 0.941 0 40 CCAB CN1Cc2ccnn2[C@H](CCNS(=O)(=O)C2CC2)C1 585112172 KIEOMLGYWPFQBX-LLVKDONJSA-N 284.385 0.342 0 40 CCAB C[C@@H]1C[C@H]1C(=O)Nc1ccc2c(c1)N(S(N)(=O)=O)CC2 49317331 OUXAVUJELPJQKE-LDYMZIIASA-N 295.364 0.847 0 40 CCAB CN(CCCNC(=O)[C@@H]1CCC(=O)N1)c1ccccc1 65610873 HLAIVMQWFZAKEB-ZDUSSCGKSA-N 275.352 0.908 0 40 CCAB Cc1csc(=O)n1CCn1cc(Cl)c(=O)[nH]c1=O 84267994 YLIGHMRHPPLBPP-UHFFFAOYSA-N 287.728 0.422 0 40 CCAB CC(C)CCO[C@H]1CCN(C(=O)[C@H]2CCC(=O)N2)C1 84510707 DOACVXXSYOZVGJ-NWDGAFQWSA-N 268.357 0.929 0 40 CCAB O=C(NCc1cnn2c1CCCC2)N1CCOCC1 225612380 JBPBBKRALGIWPJ-UHFFFAOYSA-N 264.329 0.761 0 40 CCAB CCn1ccnc1N1CCN(CC(=O)NC(C)C)CC1 11695753 TZEDBUIHFKDDSR-UHFFFAOYSA-N 279.388 0.550 0 40 CCAB Cc1ccc(CNC(=O)CN2C(=O)CCC2=O)cc1 12904286 MVRIYHYSHYXKNJ-UHFFFAOYSA-N 260.293 0.760 0 40 CCAB CCOCC(=O)N1CC[C@@H](Oc2cncc(N(C)C)n2)C1 225399728 IMJHQACCIHCAPI-LLVKDONJSA-N 294.355 0.559 0 40 CCAB CCCNC(=O)CNS(=O)(=O)c1ccc(F)cc1 8514569 CZCUCZIRLWEQAR-UHFFFAOYSA-N 274.317 0.630 0 40 CCAB O=c1c(-n2cncn2)nccn1-c1ccc(F)cc1 2087022430 KKTPQOJMKIOQMS-UHFFFAOYSA-N 257.228 0.952 0 40 CCAB O=C(CCc1ccccc1)NC[C@]1(OCCO)CCOC1 617717806 LWZRBWIFGJRYNG-MRXNPFEDSA-N 293.363 0.903 0 40 CCAB CCNC(=O)C(=O)NC[C@](O)(c1ccoc1)c1ccco1 390826504 MZZGYJCABRNJTD-AWEZNQCLSA-N 292.291 0.361 0 40 CCAB CS(=O)(=O)CCNC(=O)NCCc1ccc(F)cc1 40555946 ZLVUJPFAPRTQBT-UHFFFAOYSA-N 288.344 0.712 0 40 CCAB NNS(=O)(=O)c1ccc(-c2ccccn2)s1 126122 MBEZESPCDNRIKO-UHFFFAOYSA-N 255.324 0.962 0 40 CCAB Cc1nn(CC(=O)N2CCOCC2)c(=O)c2ccccc12 238413 ATXSQMQXUZBZPT-UHFFFAOYSA-N 287.319 0.564 0 40 CCAB Cn1cc(C(=O)NCC(F)F)c(C(=O)NCC(F)F)n1 20617350 ADWHLVSWSRMVED-UHFFFAOYSA-N 296.224 0.410 0 40 CCAB Cn1nnnc1SCC(=O)Nc1sccc1C(N)=O 3323678 FMTYGFVRRPBSFQ-UHFFFAOYSA-N 298.353 0.101 0 40 CCAB CC1(C)O[C@H]2CO[C@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@@H]2O1 4429960 PARIIUNRTDNPFX-FCGKXJCRSA-N 274.269 0.469 0 40 CCAB CN1N=C(C(=O)NCCOc2ccccc2F)CCC1=O 32836571 MIZRSZGMTQFJEC-UHFFFAOYSA-N 293.298 0.929 0 40 CCAB CC(=O)c1cc2c(cc1NS(C)(=O)=O)OCO2 414572 BKCUIUKQBQWGPL-UHFFFAOYSA-N 257.267 0.989 0 40 CCAB CSc1ncccc1C(=O)OCC(=O)N1CCOCC1 3215870 ACCJQYMTIDUGKO-UHFFFAOYSA-N 296.348 0.819 0 40 CCAB COC(=O)c1ccc(OS(=O)(=O)N(C)C)cc1 3052195 AMSLISGYVRVNQT-UHFFFAOYSA-N 259.283 0.658 0 40 CCAB C[C@@H](CN)C(=O)Nc1cccc(Cn2cncn2)c1 54340402 SKZKHXCBPVNOTH-JTQLQIEISA-N 259.313 0.860 0 40 CCAB O=C1CN(C(=O)CCc2ccc3c(c2)OCCO3)CCN1 24619487 OHAYAXZCUIXKFV-UHFFFAOYSA-N 290.319 0.349 0 40 CCAB CC1(C)NC(=O)N(CC(=O)NCc2ccccc2)C1=O 3245915 ACOOHGVHVZAPMB-UHFFFAOYSA-N 275.308 0.633 0 40 CCAB C[C@@H](C(=O)Nc1ccc(-n2cccn2)nc1)S(C)(=O)=O 44936319 OKRCEQNXHGRRAU-VIFPVBQESA-N 294.336 0.639 0 40 CCAB COc1ccccc1-n1nnnc1S[C@@H](C)C(N)=O 12765663 BIFICSABDKXBKD-ZETCQYMHSA-N 279.325 0.637 0 40 CCAB CN(c1ccccn1)S(=O)(=O)c1cc(C(N)=O)n(C)c1 48671877 KMLPXMFBLYFLTJ-UHFFFAOYSA-N 294.336 0.344 0 40 CCAB Cc1cc(C(=O)NCCCS(N)(=O)=O)c(C)s1 48925378 MHSPQIKEXXFECN-UHFFFAOYSA-N 276.383 0.773 0 40 CCAB CCOC(=O)[C@@H](NC(C)=O)C(=O)Nc1ccc(F)cc1 6463696 HLTMEDGGWXRVTJ-NSHDSACASA-N 282.271 0.832 0 40 CCAB O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCCC1 14116238 WDDKUOQECNKZHH-UHFFFAOYSA-N 273.296 0.051 0 40 CCAB O=c1c2ccccc2cnn1[C@H]1CCS(=O)(=O)C1 14111911 QTWHWKKCOOYPDP-JTQLQIEISA-N 264.306 0.756 0 40 CCAB NS(=O)(=O)CCN1CCN(CC2CCCCC2)CC1 69951802 UQWCQEZTJPETKP-UHFFFAOYSA-N 289.445 0.473 0 40 CCAB C[C@@H](NC(=O)CN1CCOC[C@@H]1C(N)=O)c1cccs1 92229202 YMYVCFXBDCVOOL-NXEZZACHSA-N 297.380 0.111 0 40 CCAB O=C(CNc1ccc2c(c1)OC(F)(F)O2)N1CCNC1=O 8746102 MAWXUNXFDCYHTB-UHFFFAOYSA-N 299.233 0.972 0 40 CCAB CS(=O)(=O)N(CCCC(N)=O)c1ccc(F)c(F)c1 113966294 KLCANLMPQPRICD-UHFFFAOYSA-N 292.307 0.996 0 40 CCAB CNC(=O)[C@@H](Sc1nc(-c2cccnc2)n[nH]1)C(C)=O 9575912 NIHJPYFHLISMDU-VIFPVBQESA-N 291.336 0.662 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)COCC(F)(F)F)CC1 71880988 TYOMNKGQUMTYQN-JTQLQIEISA-N 298.305 0.480 0 40 CCAB Cc1cc(N2CCS(=O)(=O)[C@H](C)C2)nc(C)n1 97142327 CWIWHSDDFKSIQS-SECBINFHSA-N 255.343 0.717 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCN(C(=O)[C@H]2C[C@H]2C)CC1 78878600 KTTRWBAITJZJOL-KOLCDFICSA-N 276.340 0.659 0 40 CCAB CCN(CCCS(=O)(=O)NC)c1cccc(CO)c1 95395040 ZPAUTHZFWPSXQL-UHFFFAOYSA-N 286.397 0.945 0 40 CCAB CC(C)NC(=O)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 95410051 LSNMYLPQPLIXDK-SECBINFHSA-N 279.344 0.806 0 40 CCAB O=C1CN(C(=O)CN2CCCc3ccccc32)CCN1 24213128 ALWVBSYMJBIHHY-UHFFFAOYSA-N 273.336 0.398 0 40 CCAB O=C(NC[C@@]1(OCCO)CCOC1)Nc1ccccc1 656543307 OYAYGPKRNXMRNZ-AWEZNQCLSA-N 280.324 0.976 0 40 CCAB O=C(NCCn1nnn(-c2ccccc2)c1=O)C1CCC1 72389615 JQJYJALTMMEGOF-UHFFFAOYSA-N 287.323 0.345 0 40 CCAB CC(=O)N1CCN(c2cc(C)ncn2)C[C@@H](CO)C1 72376709 MONDMDYPMGDPQY-LBPRGKRZSA-N 264.329 0.062 0 40 CCAB Cc1nc([C@H]2CCN(c3ncccn3)C2)cc(=O)[nH]1 72385413 HJPGQXPRDLYZDX-JTQLQIEISA-N 257.297 0.862 0 40 CCAB Cc1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1N 217416734 SPERGAAPXBAMAQ-MNOVXSKESA-N 256.327 0.147 0 40 CCAB O=S(=O)(O)c1cncc(Br)c1O 72221120 QGTIIDMIGQGGLX-UHFFFAOYSA-N 254.061 0.796 0 40 CCAB O=C1O[C@@H]2C[C@H]1N(C(=O)c1cc3ccccc3oc1=O)C2 75162356 KBJUQXMJBJEHCZ-MWLCHTKSSA-N 285.255 0.933 0 40 CCAB CCN(CC)CCCn1c(CO)cnc1S(C)(=O)=O 47219278 NGFUVFHAGDDFRK-UHFFFAOYSA-N 289.401 0.511 0 40 CCAB COC(=O)[C@H](CSC[C@H]1CC[C@@H](C)O1)NC(C)=O 225447129 LEVXBOYKQBBISL-IEBDPFPHSA-N 275.370 0.965 0 40 CCAB CC1(C)[C@H](C(N)=O)CC[C@@]1(C)[C@@H]1NC(=O)NC1=O 138365723 RVTGANPITYTGJN-KJNMHVQDSA-N 253.302 0.122 0 40 CCAB COc1ccc(N2CC[C@@H](CN)S2(=O)=O)c(OC)c1 222541875 RSSFGCUWVVASGV-JTQLQIEISA-N 286.353 0.571 0 40 CCAB C[C@@H]1NC(=S)N(CCc2cn3ccccc3n2)C1=O 44988385 FKHDTWDQDUYMDY-VIFPVBQESA-N 274.349 0.982 0 40 CCAB CCO[C@@H]1C[C@H](NC(=O)Cn2cnnn2)C12CCCC2 96432484 JZOKAPXMDGDABC-WDEREUQCSA-N 279.344 0.527 0 40 CCAB Cn1c(C(F)(F)F)nn(CCNC(=O)C(C)(C)C)c1=O 90590824 ZAOAYKXCGZFBOC-UHFFFAOYSA-N 294.277 0.763 0 40 CCAB CN1CCNC(=O)C12CCN(Cc1cccnc1)CC2 96090340 SAPFKRMTHYHIAJ-UHFFFAOYSA-N 274.368 0.478 0 40 CCAB CN1C(=O)CO[C@@H]2CCN(C(=O)c3cscn3)C[C@@H]21 257275406 NPGVTBRLKGYQKI-VHSXEESVSA-N 281.337 0.215 0 40 CCAB Cc1ccc2nccc(N3CC[C@@](O)(CN)C3)c2n1 257336564 YOZRELWTUQYJNW-CQSZACIVSA-N 258.325 0.838 0 40 CCAB COc1ccccc1C(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 257219609 DHKNCULKSFZLDA-ZIAGYGMSSA-N 290.363 0.976 0 40 CCAB COCC(=O)N1CCNC[C@@H]1c1cccc(F)c1 262062738 VZXXCBHRFXXCKW-GFCCVEGCSA-N 252.289 0.945 0 40 CCAB CC(C)c1ocnc1C(=O)Nc1ncn(CC(=O)O)n1 843339184 RFMPUMBWTQVDHM-UHFFFAOYSA-N 279.256 0.726 0 40 CCAB O=S(=O)(C1CC1)N1CCN(CC(F)(F)F)CC1 44451822 NGQILGPFCBRGSM-UHFFFAOYSA-N 272.292 0.659 0 40 CCAB CCNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 14862180 IYMRSWSXTHPWEN-UHFFFAOYSA-N 256.327 0.687 0 40 CCAB CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1 16187566 KZKGARBCIQDKJS-UHFFFAOYSA-N 282.365 0.930 0 40 CCAB CS(=O)(=O)N1CC(C(=O)Nc2ccccc2F)C1 70817398 JQOQNEMRCMZRMD-UHFFFAOYSA-N 272.301 0.656 0 40 CCAB COc1ccc(CC(=O)N2CCOC[C@H]2C(=O)O)cc1 88373799 WQTCAYHNLCOIJN-LBPRGKRZSA-N 279.292 0.550 0 40 CCAB COCCC(=O)NCc1nc(-c2cc(C)on2)no1 238966438 YZKIJVGTGTUQFO-UHFFFAOYSA-N 266.257 0.686 0 40 CCAB CC(C)N1C(=S)S[C@H]2CS(=O)(=O)C[C@H]21 5613965 KIQWKOKRTJRHST-RQJHMYQMSA-N 251.398 0.894 0 40 CCAB Nc1nc2c(nc(N)n2Cc2ccccc2)c(=O)[nH]1 16958226 DPDYTYOWSIRPMB-UHFFFAOYSA-N 256.269 0.332 0 40 CCAB in-vivo COC[C@H](O)CN1CCN(Cc2ccc(OC)cc2)CC1 19369195 QCDGKUWRGUYQRJ-OAHLLOKOSA-N 294.395 0.820 0 40 CCAB CN(C(=O)CCCC(=O)O)[C@H]1CC[S@@](=N)(=O)C1 725351809 QNHSTDWTEAKGEX-WNWIJWBNSA-N 262.331 0.519 0 40 CCAB O=C1COc2ccccc2CCCCO[C@@H]2CNC[C@@H]2N1 2037980883 LNZSLMXVNMEGCM-DZGCQCFKSA-N 290.363 0.875 0 40 CCAB CC[C@H]1CO[C@@]2(CCN(C(=O)c3ncn(C)n3)C2)C1 1565545662 JRRLOGBNFAZFQA-MFKMUULPSA-N 264.329 0.846 0 40 CCAB O=C1c2cccc3cccc(c23)C(=O)N1NCCO 1735988 MVJYKXQFMAENFI-UHFFFAOYSA-N 256.261 0.933 0 40 CCAB CCOC(=O)c1ccc(NC(=O)CCn2cnnn2)cc1 4744695 GUJHESAMOISULT-UHFFFAOYSA-N 289.295 0.879 0 40 CCAB O=C(NC1CC1)C(=O)N1CCN(c2ccc(F)cc2)CC1 8793938 IEKRIBWDOUZERD-UHFFFAOYSA-N 291.326 0.753 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@H](O)[C@@H]3OC(C)(C)O[C@H]32)O1 22057837 JWWCLCNPTZHVLF-LRPJSKTQSA-N 260.286 0.375 0 40 CCAB in-vitro C[C@H](NC(=O)c1n[nH]c2ccccc12)C(=O)N1CCC1 78650767 IQGGHICAYBBYPD-VIFPVBQESA-N 272.308 0.914 0 40 CCAB CC(=O)NCCNC(=O)NC[C@H]1COc2ccccc2O1 30988684 JGNPTWWTXIDCOG-NSHDSACASA-N 293.323 0.262 0 40 CCAB Cc1cccc(C)c1OC[C@@H](O)CN1C(=O)N[C@@H](C)C1=O 40490199 IXKRRFADNZQVTC-RYUDHWBXSA-N 292.335 0.983 0 40 CCAB NC(=O)C1CCN(C(=O)CN2CCCCCCC2)CC1 40460416 RMUZUUSTWIEPTJ-UHFFFAOYSA-N 281.400 0.976 0 40 CCAB Cc1ccc2ncn(CC(=O)N3CCNC3=O)c(=O)c2c1 40543360 GDBLGTLIVXSVBY-UHFFFAOYSA-N 286.291 0.257 0 40 CCAB C[C@]1(CO)C[C@@H]2[C@@H](O)C3=C(C[C@](C)(O)[C@@H]2C1)C(=O)OC3 6032154 DBKIEMOKQWYZOA-GHYVICQNSA-N 282.336 0.380 0 40 CCAB biogenic,in-vitro CN1CC[C@@]2(CCCN(S(=O)(=O)C3CC3)CC2)C1=O 108533063 RRJSKDSPWIIIIR-CYBMUJFWSA-N 286.397 0.813 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1cccc(C)c1 8078555 NFCSTYAQMJOYCT-SNVBAGLBSA-N 250.298 0.821 0 40 CCAB O=S1(=O)CCN([C@@H](CCO)c2ccccc2F)CC1 52530484 STACABYABMCGAS-ZDUSSCGKSA-N 287.356 0.980 0 40 CCAB CCCOc1ccc(NC(=O)C(=O)NCCCO)cc1 9235831 PTQMCXSBUBVLRG-UHFFFAOYSA-N 280.324 0.913 0 40 CCAB O=C(/C=c1\c(O)nc2ncnn12)Nc1ccc(Cl)cc1 9287440 IIOODXRWOOHEFX-WEVVVXLNSA-N 289.682 0.621 0 40 CCAB O=C(CCn1cncn1)N[C@H]1CCN2CCCC[C@H]12 46993185 BHKDSUSDBPDRFN-NWDGAFQWSA-N 263.345 0.411 0 40 CCAB CCn1cnnc1CNC(=O)CCNC(=O)c1ccoc1 47200651 YEJHXFSWXZBVDA-UHFFFAOYSA-N 291.311 0.327 0 40 CCAB CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C 2917272 QJVYDOWMRODWJG-UHFFFAOYSA-N 270.292 0.854 0 40 CCAB CC(C)[C@@H](NC(=O)c1ccco1)C(=O)/N=c1\[nH]cn[nH]1 23142653 IQLVXIHVNXYPAW-SECBINFHSA-N 277.284 0.213 0 40 CCAB Cc1ccc(OCC(=O)NCCN2CCOCC2)cc1 23382805 GIOUPAZLSGXRBH-UHFFFAOYSA-N 278.352 0.822 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)C1CCN(C(N)=O)CC1 42500619 IQVSQRRCLKHEAY-SNVBAGLBSA-N 279.344 0.179 0 40 CCAB COc1cc([C@@H]2C=C(C(=O)O)Nc3ncnn32)ccc1O 8594219 GMASUUHOQKXKSV-VIFPVBQESA-N 288.263 0.976 0 40 CCAB CNC(=O)/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1 42882603 IJLBTLXIKSZRKC-RUDMXATFSA-N 280.349 0.887 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H](C(N)=O)C(C)C)cc1 58191949 JASHJQBFKKQFEK-NSHDSACASA-N 286.353 0.483 0 40 CCAB CC(C)N(C)S(=O)(=O)NCCCn1cccn1 44937354 SRBRPVXMTMSNMY-UHFFFAOYSA-N 260.363 0.448 0 40 CCAB O=C(Nc1ncn(Cc2cccnc2)n1)[C@H]1CCCO1 58407268 JVKWKXDHHVVRDR-LLVKDONJSA-N 273.296 0.839 0 40 CCAB COCCCNC(=O)c1nn(C)c(=O)c2ccccc12 4753985 QXGMMYZPXKMOJT-UHFFFAOYSA-N 275.308 0.700 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCN(c2ccc(F)cc2)CC1 7600501 KXZXOLLVZIYKQO-SNVBAGLBSA-N 294.330 0.531 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1 91293536 YKAMLGAHVHAULW-JTQLQIEISA-N 293.275 0.731 0 40 CCAB Cc1nc2cc(C(=O)NCC(=O)N(C)C)ccc2n1C 69386099 GPCQJPFUWLWRFV-UHFFFAOYSA-N 274.324 0.700 0 40 CCAB CC(C)C(=O)N[C@]1(C(F)(F)F)NC(=O)N(C)C1=O 9419164 ATOSEVYZQCSRFC-QMMMGPOBSA-N 267.207 0.199 0 40 CCAB CC[C@](C)(CO)NC(=O)[C@H](C)N1CCSCC1 97081756 WEBPRTOOHYMRAO-CMPLNLGQSA-N 260.403 0.701 0 40 CCAB O=C(CCN[C@H]1CCc2ncnn2C1)NC1CCCC1 75603507 DYWQRPSBVDYWIJ-LBPRGKRZSA-N 277.372 0.631 0 40 CCAB O=C(O)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 76578445 XGBMPHLGLAKMPK-QMMMGPOBSA-N 299.304 0.511 0 40 CCAB COCc1nn(CC(=O)Nc2ccccc2)c(=O)o1 89420492 CGBHKQOTDHUXJB-UHFFFAOYSA-N 263.253 0.621 0 40 CCAB Cc1cc(C)cc(OCC(=O)N[C@@H]2CCC(=O)NC2=O)c1 89754214 MXZYUQCOJUQZRI-GFCCVEGCSA-N 290.319 0.604 0 40 CCAB COCCNCc1cccc(OC)c1OCC(=O)O 62716946 YLEHUFRBGXVMTL-UHFFFAOYSA-N 269.297 0.895 0 40 CCAB CCOC(=O)[C@@]1(N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O 218247998 UBFDHNFSAITZBH-MBNYWOFBSA-N 297.376 0.766 0 40 CCAB COc1ccc(N2C(=O)[C@@H](OC)[C@@H]2C(=O)O)cc1 218276422 ONOFDFINXRKRNS-ZJUUUORDSA-N 251.238 0.510 0 40 CCAB COC(=O)c1cnc(N2CCN(C(C)=O)CC2)c(C)c1 72222681 ZGEUBHFGLIFIPF-UHFFFAOYSA-N 277.324 0.845 0 40 CCAB c1cncc(N2CCN(Cc3cc4n(n3)CCNC4)CC2)c1 72165268 LVXFESPDVOIORD-UHFFFAOYSA-N 298.394 0.704 0 40 CCAB COCc1noc([C@H](C)N[C@H]2CCCC[C@@H]2C(N)=O)n1 131089574 QTKBYEMQKUSUCP-GUBZILKMSA-N 282.344 0.911 0 40 CCAB O=C(NCc1cccs1)C(=O)NC[C@H](O)c1ccoc1 75171942 YSZXLENJNNMQJS-NSHDSACASA-N 294.332 0.807 0 40 CCAB Cn1nnn(-c2ccc(NC(=O)c3cnccn3)cc2)c1=O 75163138 FHJJAPWSLMDRLA-UHFFFAOYSA-N 297.278 0.008 0 40 CCAB CC(=O)N1C[C@@H]2Oc3ccccc3C(=O)N(C)[C@@H]2C1 514289723 NUZPNMPBQNHOQR-YPMHNXCESA-N 260.293 0.750 0 40 CCAB biogenic,in-vitro O=C(c1cccc(F)c1)N1C[C@H]2C[C@@H](C1)N(CCO)C2 96252281 QJTLBAFTTQSELF-FZMZJTMJSA-N 278.327 0.964 0 40 CCAB CCn1nccc1C(=O)N1CCC[C@@H](C(=O)O)C1 96517457 LLABLNPCTMYSGT-SECBINFHSA-N 251.286 0.840 0 40 CCAB Cc1nn(C)cc1C(=O)N1CCOC[C@@H]1c1ccn[nH]1 257310097 UDQVJXAFRHBTQK-GFCCVEGCSA-N 275.312 0.665 0 40 CCAB CC(=O)Nc1ccccc1C(=O)NN1CCOCC1 255190076 UWEIARVDUSJRHY-UHFFFAOYSA-N 263.297 0.622 0 40 CCAB Cc1c[nH]c([C@H]2CCN(CC(=O)N3CCOCC3)C2)n1 257298911 RNUSJEYNEAJRTB-LBPRGKRZSA-N 278.356 0.366 0 40 CCAB CC(C)c1noc(CN2CC(=O)N3CCC[C@H]3C2=O)n1 95529668 LCOKMBMEUYFPSP-VIFPVBQESA-N 278.312 0.526 0 40 CCAB O=C(NCCn1nc(C2CC2)ccc1=O)c1cc[nH]n1 585149993 VBBPMNHPDKPSQD-UHFFFAOYSA-N 273.296 0.274 0 40 CCAB Cc1ccc(OC[C@]2(O)CCN(C(=O)CCN)C2)cc1 585269522 XYJAKJCJGKUHSK-HNNXBMFYSA-N 278.352 0.686 0 40 CCAB Cc1ccc(=O)n(CC2CCN(S(C)(=O)=O)CC2)n1 585503442 RLHJSEAQLSMKGP-UHFFFAOYSA-N 285.369 0.223 0 40 CCAB CS(=O)(=O)NCCCN1CCC[C@@H](c2ccn[nH]2)C1 72273111 DJFPHLPHDIZDCG-LLVKDONJSA-N 286.401 0.528 0 40 CCAB Cc1cc(C)c(CNC(=O)NC2CCOCC2)c(=O)[nH]1 75121424 CPVXNHDWTMIUJL-UHFFFAOYSA-N 279.340 0.970 0 40 CCAB NC(=O)c1cccc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c1 97059046 KLSNRFISWBXNKM-WDEREUQCSA-N 276.292 0.769 0 40 CCAB Cn1cncc1CN1CC2(CC(=O)N(CC3CC3)O2)C1 1549166197 AZIAAZHHJAJGOJ-UHFFFAOYSA-N 276.340 0.548 0 40 CCAB O=S(=O)(N[C@H]1CCCNC1)c1ccc(F)cc1 19385749 IAVRSUBCTXVMSH-JTQLQIEISA-N 258.318 0.856 0 40 CCAB CC(C)(C)c1ccc(C(=O)NCC(=O)NCC(=O)O)cc1 1840345 FOQLPRVXKCKQCX-UHFFFAOYSA-N 292.335 0.915 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@H](Oc2ccc(C)nn2)C1 225463426 FXMKEMUILXDUKO-LBPRGKRZSA-N 292.339 0.291 0 40 CCAB CCn1c(N2CCC[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 7425674 PFQLKSAAODXJTI-VIFPVBQESA-N 291.355 0.680 0 40 CCAB COc1cc(=O)n2c(c1C(=O)NC[C@@H]1CCCO1)CCC2 244986254 JMXKQOMKCWDMFD-JTQLQIEISA-N 292.335 0.712 0 40 CCAB Cc1c(-c2c(N)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C 26329978 KMPHAJPCRWBVSH-UHFFFAOYSA-N 283.287 0.330 0 40 CCAB CCN=c1ccnc(N2CCN(c3cncc(C)n3)CC2)[nH]1 1889085216 GPKROMVRMTZZGD-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB Cc1cc(C(=O)NCc2cn(CC(=O)O)nn2)c(C)s1 167220067 DRHSFWHQIBAKLH-UHFFFAOYSA-N 294.336 0.971 0 40 CCAB Cc1ccc2nc(NCCO)c(NCCO)nc2c1 4180368 HLNHMURDHLTLMK-UHFFFAOYSA-N 262.313 0.747 0 40 CCAB Cn1cc(CN[C@H]2CCc3onc(CO)c3C2)cn1 2055731559 DSQLCYHQXXJBKJ-JTQLQIEISA-N 262.313 0.548 0 40 CCAB Cc1cc(N2CCC(N3CC[C@H](O)C3)CC2)ncn1 664597015 LZTYINZMLKQTQR-ZDUSSCGKSA-N 262.357 0.820 0 40 CCAB CCCn1nc(C(=O)N2CCC[C@@H](C(=O)O)C2)ccc1=O 36974619 QMGCSXBVUAOXFL-SNVBAGLBSA-N 293.323 0.590 0 40 CCAB CCOc1ccc(N2C(=O)C(=O)[C@@H](C(C)=O)C2=O)cc1 1573058 MEHXJGZBHFVODQ-LLVKDONJSA-N 275.260 0.733 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1)NC(=O)N2 20736838 JWFIWLREIHQBDO-VIFPVBQESA-N 272.264 0.298 0 40 CCAB O=C(CSc1nnnn1C1CCCC1)N1CCOCC1 4968023 WXCQVJCJXKWIBC-UHFFFAOYSA-N 297.384 0.739 0 40 CCAB CCOC(=O)[C@@H]1O[C@H]1c1c(O)c2cccnc2[nH]c1=O 6380695 RNDMAXUDPPZOIJ-VHSXEESVSA-N 276.248 0.632 0 40 CCAB CN1CCN(C(=N)NC2=NC3=Nc4ccccc4C3=N2)CC1 10339326 VAAYKRMFBJYCRG-UHFFFAOYSA-N 295.350 0.661 0 40 CCAB Cc1cccc(C(=O)NCCN2CCCS2(=O)=O)c1 61598947 RYZLLUXKCLZSGQ-UHFFFAOYSA-N 282.365 0.760 0 40 CCAB CC(C)CNC(=O)c1cc(OCC(=O)N(C)C)n(C)n1 57312706 RRLFTCHLFZRRAI-UHFFFAOYSA-N 282.344 0.273 0 40 CCAB CCn1cc(CNc2nc(-c3nonc3N)no2)cn1 12413859 WCCLMPBJMVDOKT-UHFFFAOYSA-N 276.260 0.530 0 40 CCAB COC(=O)[C@H]1CCCCN1C(=O)c1cnn(C)c1C 42648480 VCUMMEIGRKMIDT-LLVKDONJSA-N 265.313 0.896 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13CCC[C@@]53[C@H]42 104284153 PMEPXPVQINDYQV-JRWSYIPVSA-N 257.293 0.120 0 40 CCAB COc1ccc(NC(=O)NC[C@@H](C)N2CCOCC2)cn1 48018626 ZWITVJLATIUQDU-LLVKDONJSA-N 294.355 0.932 0 40 CCAB NS(=O)(=O)CCCNc1nc2ccccc2o1 44350790 XQBVANASUPTGHR-UHFFFAOYSA-N 255.299 0.918 0 40 CCAB CC1CCN(C[C@@H](O)CNCc2cncn2C)CC1 109076623 YAGFIMKGASVQQX-AWEZNQCLSA-N 266.389 0.603 0 40 CCAB CCOC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1 12732079 BKLDFXAZEQPGNF-NSHDSACASA-N 279.271 0.809 0 40 CCAB O=C(O)c1ccc2c(c1)C(=O)N(CCCCO)C2=O 2387520 MTXPYNXNPDHNCU-UHFFFAOYSA-N 263.249 0.753 0 40 CCAB Cc1nc(CNC(=O)NCc2nnc3n2CCC3)cs1 45326061 PJNIPRCUCVDDDM-UHFFFAOYSA-N 292.368 0.989 0 40 CCAB CN1CC[C@H](C(=O)N2CCC[C@@H]2Cn2cccn2)CC1=O 69922776 ITYVZXKNTDEAOM-QWHCGFSZSA-N 290.367 0.743 0 40 CCAB COCCCNC(=O)CN1C(=O)c2ccccc2C1=O 4409465 AGDJZKDQMFWSTM-UHFFFAOYSA-N 276.292 0.435 0 40 CCAB CC[C@H](C)NC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 6679511 HMDIWVURPZFCQU-QMMMGPOBSA-N 295.364 0.676 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14862109 GRUHYPFFORFXIL-UHFFFAOYSA-N 284.337 0.067 0 40 CCAB C[C@]1(c2ccccc2)CC(=O)N(C[C@H](O)CO)C1=O 90281754 FNPAJTRANJRJFW-SMDDNHRTSA-N 263.293 0.056 0 40 CCAB Cc1csc(NC(=O)NC[C@H]2CC[C@@H](C(N)=O)O2)n1 95413849 KLOZGGNJLWEODL-SFYZADRCSA-N 284.341 0.606 0 40 CCAB CCNC(=O)CN1CCN([C@H](C)c2nc(CC)no2)CC1 95948470 IHJGYXNFSLALJB-LLVKDONJSA-N 295.387 0.447 0 40 CCAB Cc1noc(-c2ccnc(N(CCO)CCO)c2)n1 89721308 ZOMDFEJPFCORPZ-UHFFFAOYSA-N 264.285 0.231 0 40 CCAB COc1ccccc1N(CCCC(N)=O)S(C)(=O)=O 113967849 FQVLFIMTCJDJMS-UHFFFAOYSA-N 286.353 0.727 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)C1(CN)CN 218352345 QYSMUDXLVGZMEK-QWRGUYRKSA-N 288.800 0.754 0 40 CCAB CNC(=O)c1cccc([C@@H]2CN(CCOC)CCN2C)c1 72366634 CKVUTUUNVCTTKI-HNNXBMFYSA-N 291.395 0.981 0 40 CCAB NS(=O)(=O)N1CCC[C@H]1C[C@H](O)c1ccccc1 75542673 HUQCJUVOFRIGGL-RYUDHWBXSA-N 270.354 0.778 0 40 CCAB C[C@@H]1[C@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 225778449 JOLUGHJPRCCJCV-MIMYLULJSA-N 250.302 0.125 0 40 CCAB CCN1CCC[C@@H](CNS(=O)(=O)C[C@H]2CCOC2)C1 329306629 XZKVYRLRMMSKIF-STQMWFEESA-N 290.429 0.674 0 40 CCAB Nc1cnn(Cc2nnnn2Cc2ccccc2)c1 96517653 KHZQKVKEWIRLJV-UHFFFAOYSA-N 255.285 0.548 0 40 CCAB COCCNC(=O)COCc1nc(-c2ccncc2)no1 96182036 AOEWLNMEFFCWTI-UHFFFAOYSA-N 292.295 0.411 0 40 CCAB Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)O)C3)nc2[nH]1 96516053 BRCVETIIEUZWIP-MRVPVSSYSA-N 277.284 0.027 0 40 CCAB O=C(NCCCc1nnc2ccccn12)[C@H]1CCCN1 238070726 BMJMCUUEKGGOFW-LLVKDONJSA-N 273.340 0.530 0 40 CCAB O=C(NC[C@@H](O)c1cccc(F)c1)[C@H]1CCCN1 95097970 BRRINPPWOFRMII-VXGBXAGGSA-N 252.289 0.727 0 40 CCAB CS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)CO2 255187603 FOPPNAMYVCPYHM-UHFFFAOYSA-N 264.280 0.149 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)c2ccc(=O)[nH]n2)n1 257246358 ITTMUYKVVGMSMC-JTQLQIEISA-N 289.295 0.015 0 40 CCAB CC(C)[C@H]1CN(c2cc(=O)n(C)c(=O)n2C)CCS1 647870030 BNIRROJGRHDXGG-SNVBAGLBSA-N 283.397 0.662 0 40 CCAB C[C@@H](N)[C@H]1CCCCN1C(=O)CN1CCCC1=O 63192611 FFENJFJYFRPEJN-GHMZBOCLSA-N 253.346 0.337 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)c2ccccc2)C1 96098022 SJUXMHLOICFVEJ-LLVKDONJSA-N 253.323 0.946 0 40 CCAB COCCN1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O 84597348 QFJQGLBWGDNZIY-LBPRGKRZSA-N 255.318 0.038 0 40 CCAB CCNc1nc(Cl)nc(NCC(=O)OCC)n1 5650467 YESXTECNXIKUMM-UHFFFAOYSA-N 259.697 0.932 0 40 CCAB O=C(Nc1ccc2c(c1)OCCO2)C(=O)NC1CC1 5251002 MIGGOFLEKUCCSV-UHFFFAOYSA-N 262.265 0.675 0 40 CCAB O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5900846 WDLZLDCHNFCMRT-VHSXEESVSA-N 252.295 0.382 0 40 CCAB COCCNC(=O)CSc1nc(C)c(C)c(=O)[nH]1 5155274 GNUDZRIIZMNEAQ-UHFFFAOYSA-N 271.342 0.241 0 40 CCAB CCC[C@@H](C)NC(=O)COC(=O)c1ccc[nH]c1=O 16045179 RYGYONUMDOXRSR-SECBINFHSA-N 266.297 0.837 0 40 CCAB COc1ccc(COC[C@@H](O)CN2CCOCC2)cc1 40459193 DBHJDGKORKREOG-AWEZNQCLSA-N 281.352 0.905 0 40 CCAB Cn1cc(C(=O)NCc2nc3ccccc3[nH]2)nn1 38489046 AGWSUHCUYUPDLJ-UHFFFAOYSA-N 256.269 0.621 0 40 CCAB CCCCS(=O)(=O)NC[C@](C)(COC)OC 618255094 KTUCYRRGHIMYEL-SNVBAGLBSA-N 253.364 0.757 0 40 CCAB O=C(N[C@H]1CCCN(Cc2nnc3n2CCC3)C1)C1CC1 2086882025 YRXAFHJFSLRAOY-LBPRGKRZSA-N 289.383 0.715 0 40 CCAB CC(=O)OC(C)(C)C(=O)N1CC[C@@H](Oc2ncccn2)C1 575611160 VKMAOOJXPQCQMA-LLVKDONJSA-N 293.323 0.798 0 40 CCAB CN1C(=O)c2ccc(C(=O)NC[C@H]3CCCO3)cc2C1=O 12975731 IYGDILUATUPXNO-SNVBAGLBSA-N 288.303 0.821 0 40 CCAB Cc1ccccc1OCCN(C)[C@@H](C)C(=O)NC(N)=O 40468507 KHTNDVZYVDYZKD-NSHDSACASA-N 279.340 0.889 0 40 CCAB O=C(Cn1cc(C(=O)O)cn1)NCCc1ccccc1 20326036 XANNLLDLRHHMSA-UHFFFAOYSA-N 273.292 0.940 0 40 CCAB CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(N)=O 69601124 ZYVHKTLLVRFTBF-GHMZBOCLSA-N 253.346 0.337 0 40 CCAB NC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCO1 11887487 FNFXDFQKWKGEKK-SNVBAGLBSA-N 274.317 0.174 0 40 CCAB C[C@H]1CCCN(C(=O)CN[C@H]2CCc3ncnn3C2)C1 69739225 AVTRSNYOZRLPHR-RYUDHWBXSA-N 277.372 0.441 0 40 CCAB COc1ccc(C(=O)NCC(=O)N2CCOCC2)cc1 1447083 AWIOSTUALFBBJR-UHFFFAOYSA-N 278.308 0.284 0 40 CCAB CCOC(=O)[C@H](C(=O)CC)[C@H](COC)C(=O)OCC 1707728 PZTGQENGIHOALM-ONGXEEELSA-N 274.313 0.971 0 40 CCAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NC2CC2)C1=O 3460357 FOIVCRGGHSPOGP-HNNXBMFYSA-N 287.319 0.732 0 40 CCAB O=c1c(NCCCO)c(NCc2ccccn2)c1=O 101690269 URIDVQFJCOXVGF-UHFFFAOYSA-N 261.281 0.084 0 40 CCAB NC(=O)CSc1nncn1-c1ccccc1F 6129357 UTFHBVWTPRZUHM-UHFFFAOYSA-N 252.274 0.984 0 40 CCAB COc1ccc(OCCNc2nc(=O)[nH]nc2C)cc1 11990988 DDLDVFFMNOGWLW-UHFFFAOYSA-N 276.296 0.973 0 40 CCAB CC(C)[C@@H](NC(N)=O)C(=O)NCc1ccc2c(c1)OCO2 6884310 LGTZWFBDWJCCJO-GFCCVEGCSA-N 293.323 0.724 0 40 CCAB Cn1c(NC(=O)c2ccccc2)c(N=O)c(=O)[nH]c1=O 6925441 GLCGRRLFVMIESW-UHFFFAOYSA-N 274.236 0.724 0 40 CCAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)O 47165031 APGDEAZVURSOFI-JQWIXIFHSA-N 290.319 0.881 0 40 CCAB COC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 3082681 JWPVZOYUZPKCCV-UHFFFAOYSA-N 257.311 0.789 0 40 CCAB COc1ccc(OC)c(-n2ncc3c(=N)n(N)cnc32)c1 103707101 SZWILKPMFTYHMQ-UHFFFAOYSA-N 286.295 0.432 0 40 CCAB O=c1nc(O)c(F)cn1S(=O)(=O)c1ccccc1 26479927 ZZDRJVSCQGYTCG-UHFFFAOYSA-N 270.241 0.325 0 40 CCAB Cn1ccnc1CCNS(=O)(=O)c1cccnc1 58023488 UIQPCKLFHKSDAP-UHFFFAOYSA-N 266.326 0.336 0 40 CCAB Cc1n[nH]c(C)c1CNC(=O)C(=O)Nc1cccc(O)c1 44903294 NGXBBEREYFMXLI-UHFFFAOYSA-N 288.307 0.987 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)C[C@@H](C)O1 27931838 GVACWUSRDFRMCS-OCAPTIKFSA-N 293.776 0.871 0 40 CCAB COc1ccccc1OCc1nnc(S)n1N 20447644 DKNHKDMWCHRFBN-UHFFFAOYSA-N 252.299 0.868 0 40 CCAB Cc1cc(CN(C)C(=O)Nc2cnn(CC(N)=O)c2)no1 65496505 HDKSLVMBPOTFDT-UHFFFAOYSA-N 292.299 0.329 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(F)cc1 4504589 JIAWTLBZFKWIMM-SNVBAGLBSA-N 257.286 0.743 0 40 CCAB Cc1ccc(CNC(=O)NCC(=O)N2CCOCC2)cc1 14209952 ZAQJQICFTDZXMV-UHFFFAOYSA-N 291.351 0.653 0 40 CCAB Cc1ccc(/C=c2\sc3nc(=O)c(C)nn3c2=O)s1 6661897 BLXYJDAZJJEWCW-UITAMQMPSA-N 291.357 0.737 0 40 CCAB CNC(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1 8154881 BXPFNLKNAJWIIE-UHFFFAOYSA-N 291.336 0.895 0 40 CCAB O[C@@H](CNCc1nnnn1C1CC1)COc1ccccc1 69179675 OPBMYQHCQHDQPZ-LBPRGKRZSA-N 289.339 0.538 0 40 CCAB COc1ccccc1OCC(=O)N1CCCNCC1 19679990 CINDWMRCZVVYEU-UHFFFAOYSA-N 264.325 0.896 0 40 CCAB O=C1CC[C@@H](NC(=O)C2(c3ccccc3)CC2)C(=O)N1 82261587 OFLWKENWEYTVNT-LLVKDONJSA-N 272.304 0.640 0 40 CCAB Cc1nc2n(n1)C[C@@H](NCc1nnnn1C1CC1)CC2 71879343 FAZYGQPEYYYTOK-VIFPVBQESA-N 274.332 0.013 0 40 CCAB Cc1cccc(OCC(=O)N[C@H](CO)c2cnn(C)c2)c1 95444631 AEWPDNDNKXTNLQ-CQSZACIVSA-N 289.335 0.957 0 40 CCAB NC(=S)NNC(=S)NCCCc1ccccc1 408588743 YFXXJICBUAFAER-UHFFFAOYSA-N 268.411 0.832 0 40 CCAB C[C@@H]1C[C@H]1C(=O)OCC(=O)c1ccc(S(N)(=O)=O)cc1 95954538 ZWBCMGFLLYVTTM-LDYMZIIASA-N 297.332 0.716 0 40 CCAB O=C(Cn1cccn1)N1CC[C@@H](Oc2ncc(F)cn2)C1 407947136 PMAPUVJVBGNBDS-LLVKDONJSA-N 291.286 0.492 0 40 CCAB CN(Cc1ccc(/C=C/C(=O)NC2CC2)o1)S(C)(=O)=O 20449801 QGJAFOZMSKBKFY-BQYQJAHWSA-N 298.364 0.963 0 40 CCAB CCCCC[C@H](O)CCCC(=O)OC[C@@H](O)CO 38654414 ILJDYMFZBMWGGZ-RYUDHWBXSA-N 262.346 0.994 0 40 CCAB endogenous,in-man COC(=O)[C@H]1[C@H](O)CCCN1Cc1nc(C)cs1 189601338 BPLVQQAGISVZBK-MWLCHTKSSA-N 270.354 0.950 0 40 CCAB CC(=O)c1ccc(NC(=O)CCN2CCNC(=O)C2)cc1 32870751 MTEMLLYSYDDJMG-UHFFFAOYSA-N 289.335 0.650 0 40 CCAB COC(=O)c1c(C)nc(C)c2c(=O)n(-c3ncn[nH]3)ccc12 72404986 ZNEGOYFPGDONCY-UHFFFAOYSA-N 299.290 0.907 0 40 CCAB NC[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 44713452 YFHHDBAFXYRWDK-RYUDHWBXSA-N 250.298 0.717 0 40 CCAB N[C@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1 41028696 RTRDFRYHDCMSDX-GWCFXTLKSA-N 262.309 0.776 0 40 CCAB O=C(c1ccnnc1)N1CCO[C@@H]2[C@@H](CO)CC[C@H]21 96249894 CDTJKUDZAHGWAM-IJLUTSLNSA-N 263.297 0.089 0 40 CCAB CN1C(=O)CO[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]21 96246273 IWKVTGJNAPVLQW-OLZOCXBDSA-N 289.335 0.438 0 40 CCAB CS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1 96055719 APQSRUUVGGNEIH-WDEREUQCSA-N 281.337 0.221 0 40 CCAB CN(C)C(=O)C(C)(C)NC(=O)c1cc(N(C)C)ccn1 97104069 BBSBNCMCBPPEIQ-UHFFFAOYSA-N 278.356 0.744 0 40 CCAB O=C(O)[C@@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1 96528902 BNGYRMPXEFHWMD-ZCFIWIBFSA-N 277.202 0.883 0 40 CCAB CC(C)(C)OC(=O)N1CCc2c(nnn2CCN)C1 242728124 YUCXGKCABCDZFI-UHFFFAOYSA-N 267.333 0.530 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(CN)CO 242688070 VEZNRSUETMFNOP-XQQFMLRXSA-N 287.356 0.664 0 40 CCAB NC(=O)c1n[nH]cc1NC(=O)c1ccc(F)s1 252484033 FMMLFEZSRZSPQX-UHFFFAOYSA-N 254.246 0.962 0 40 CCAB CN1CCN(C(=O)Cc2ccsc2)C[C@@H](C(N)=O)C1 257311370 UJCMTFPUSTXIAE-NSHDSACASA-N 281.381 0.166 0 40 CCAB Cn1cncc1CN1CCOC[C@@H](Cc2ncccn2)C1 257213970 CJWTTXJCWQEKIO-ZDUSSCGKSA-N 287.367 0.901 0 40 CCAB CNc1nccnc1[C@@H]1CN(c2ncccn2)CCO1 257276305 NTDNVXDPQXUWSC-JTQLQIEISA-N 272.312 0.886 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)O[C@@H]1C=NN[C@H]1N2 255188220 JAGVHXBKBMRPFQ-GHMZBOCLSA-N 282.325 0.025 0 40 CCAB Cc1cccc(OCC(=O)N[C@@H]2CCC(=O)NC2=O)c1C 89752825 VXMSQWNOFMCKIL-LLVKDONJSA-N 290.319 0.604 0 40 CCAB C[C@@H](O)C(=O)N[C@H](Cc1ccccc1F)C(=O)O 725405850 VZNUGVQLKDUMEX-GMSGAONNSA-N 255.245 0.318 0 40 CCAB Cn1cc(C(=O)N[C@@H]2CCCN(c3cccnc3)C2=O)cn1 96010893 ILCRILBTAUTUAY-CYBMUJFWSA-N 299.334 0.741 0 40 CCAB Cc1noc(C)c1CCC(=O)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468485 SCJPOMKPFMVDKK-GMXVVIOVSA-N 282.340 0.472 0 40 CCAB O[C@H]1C[C@@H]2C(=C[C@H]1O)[C@H]1CN2Cc2cc3c(cc21)OCO3 169488708 JKZMYBLUKAMPKM-DGAVXFQQSA-N 287.315 0.749 0 40 CCAB biogenic,in-vitro CN(CC(F)F)[C@H]1CCN(c2cnn(C)c2)C1=O 95442100 IVOODOLCNKDOCK-VIFPVBQESA-N 258.272 0.722 0 40 CCAB NC(=O)NC(=O)COC(=O)CCc1ccccc1 5367739 BHBZPZGUAXSTAU-UHFFFAOYSA-N 250.254 0.357 0 40 CCAB CO[C@H]1[C@H](CNC(=O)C2CCOCC2)COC[C@H]1OC 1615128203 HXNUSFXNAJRMID-UPJWGTAASA-N 287.356 0.206 0 40 CCAB CCN(CC)C[C@H](O)Cn1cnc2c(N)ncnc21 1704405 JDJNGJIBMIIURG-VIFPVBQESA-N 264.333 0.111 0 40 CCAB CN1CCc2c(sc3ncn(CC(=O)O)c(=O)c23)C1 13608984 SAUAAZKJDYGLKP-UHFFFAOYSA-N 279.321 0.531 0 40 CCAB CNc1snc(C)c1C(=O)OCc1nc(N)nc(N)n1 16553150 HJAREDZCPUQTBJ-UHFFFAOYSA-N 295.328 0.200 0 40 CCAB CS(=O)(=O)NCCNc1cc(N2CCCC2)cnn1 206722593 VJKIBYGKZGOLQG-UHFFFAOYSA-N 285.373 0.038 0 40 CCAB O=C(CC1CC1)NCCn1c(=O)[nH]c2ncccc2c1=O 225795710 DOIJVXSELKPXTR-UHFFFAOYSA-N 288.307 0.001 0 40 CCAB CCOc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1 5372463 HPQCPUGBBZBLOA-XFXZXTDPSA-N 274.345 0.771 0 40 CCAB c1nc(N2CCNCC2)c2ncn(C[C@@H]3CCCO3)c2n1 1888842726 FRCNPTAOPYCMTF-NSHDSACASA-N 288.355 0.415 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc(C4CC4)c3F)C[C@@H]12 1888890181 QZPRNGLASNIXGI-OCAPTIKFSA-N 276.271 0.202 0 40 CCAB CCN1CCC[C@@H]1CNC[C@@H](O)COC[C@@H]1CCCO1 22921075 YRDKALRBQVJZKD-KFWWJZLASA-N 286.416 0.617 0 40 CCAB CC(C)N(C)CC(=O)N1CCC[C@@]2(CCC(=O)N2)CC1 1565549670 YWQCASGZZGATNF-OAHLLOKOSA-N 281.400 0.988 0 40 CCAB Cc1cc(C)c(C2=NN[C@](O)(C(F)(F)F)C2)c(=O)[nH]1 4149197 KUXHNTSCIOGESP-SNVBAGLBSA-N 275.230 0.940 0 40 CCAB CCNC(=O)c1ncn2c1CC[C@@H](C(=O)NC1CCC1)C2 2055771856 FEVDKULSKZTKRI-SNVBAGLBSA-N 290.367 0.864 0 40 CCAB O=C(CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)N1CCCC1 4537352 OAEWNMZGCXRUSP-NIFPGPBJSA-N 276.336 0.640 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1F 50242126 PENJEWZALPEBCY-VIFPVBQESA-N 258.318 0.856 0 40 CCAB Cc1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)o1 40467451 MMKUCLGQKPTUOA-SECBINFHSA-N 257.311 0.847 0 40 CCAB CN(C(=O)c1cc(C2CC2)[nH]n1)[C@H]1CCS(=O)(=O)C1 40497464 IDHLMJQIGVQRIQ-VIFPVBQESA-N 283.353 0.546 0 40 CCAB c1ccc(-c2noc(CN[C@@H]3CCc4ncnn4C3)n2)nc1 69664907 LWIGEGNYPGACRF-SNVBAGLBSA-N 297.322 0.828 0 40 CCAB Cn1ncc(I)c1C(N)=O 3165104 GIGQBTANZKPMNU-UHFFFAOYSA-N 251.027 0.124 0 40 CCAB CS(=O)(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1 3956401 VMTLXCKKBVOZDT-ZDUSSCGKSA-N 296.396 0.729 0 40 CCAB Cc1cc(C)cc(OCC(=O)OCC(=O)NC(N)=O)c1 2652350 RVBCUMONAMGJHE-UHFFFAOYSA-N 280.280 0.420 0 40 CCAB O=C(CNC(=O)C(=O)NC1CC1)Nc1cccc(F)c1 32778548 IWEYCHOPXQJDRV-UHFFFAOYSA-N 279.271 0.159 0 40 CCAB Cn1nccc1CNC(=O)c1c(Br)cnn1C 2778666 OMLRPIQEIDUORK-UHFFFAOYSA-N 298.144 0.846 0 40 CCAB CC(C)OC(=O)N1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 104156905 XQVOJAFDOVVRBG-JBDRJPRFSA-N 253.254 0.694 0 40 CCAB C[C@H]1CCCN([C@H](C)CNC(=O)c2nccnc2N)C1 106574904 WITCSNBIPQVPPR-WDEREUQCSA-N 277.372 0.909 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cccs1 25033378 AJIGLMJVLUUICF-MRVPVSSYSA-N 282.321 0.252 0 40 CCAB O=C(CCNC(=O)C1CCCC1)N[C@H]1CCCCNC1=O 48103394 ZYIFBRBCSPFGBP-LBPRGKRZSA-N 295.383 0.468 0 40 CCAB O=C([C@@H]1CC12CCNCC2)N1C[C@@H]2CC[C@H](C1)O2 90907918 DTHPOVOCERJLJK-TUAOUCFPSA-N 250.342 0.766 0 40 CCAB CCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1 12895992 CMDMTXRBPVOHIL-UHFFFAOYSA-N 299.348 0.968 0 40 CCAB C[C@@H](c1ccccc1F)N1CCN(S(N)(=O)=O)CC1 48571415 HKODPSVSWISXSU-JTQLQIEISA-N 287.360 0.708 0 40 CCAB NC(=O)[C@H]1CCCN(c2nnnn2-c2ccccc2)C1 8063863 NBRHBMDVQXJILL-JTQLQIEISA-N 272.312 0.364 0 40 CCAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(N)=O)cc1 409205993 LKEBUKGUWJVTMR-SECBINFHSA-N 286.353 0.628 0 40 CCAB NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1 3555245 REUGSWDODGBXJZ-UHFFFAOYSA-N 285.299 0.951 0 40 CCAB CC(C)(C)OC(=O)N1CC2(CC(=O)NC[C@@H]2C(=O)O)C1 91303392 NREFYFWOFUFNBR-MRVPVSSYSA-N 284.312 0.444 0 40 CCAB CONC(=O)[C@@H](Cc1ccccc1)NC(=O)OC 39171687 UPCAUQHSJMAOFY-SNVBAGLBSA-N 252.270 0.631 0 40 CCAB CNC(=O)NC(=O)COC(=O)/C=C/c1ccco1 6012242 BZRSLJFPBSHNPI-SNAWJCMRSA-N 252.226 0.292 0 40 CCAB Cc1nc2ncnn2c(N2CCNC(=O)CC2)c1C 77217137 ROEDLHNBAUPMDI-UHFFFAOYSA-N 260.301 0.067 0 40 CCAB CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)CCC1=O 77992871 CXWNGYOBBWSECA-ZETCQYMHSA-N 270.720 0.466 0 40 CCAB C[C@@H](NC(=O)Nc1cnn(CC(N)=O)c1)[C@H]1CCCO1 65430224 UOXKBRHYOQMYQI-PSASIEDQSA-N 281.316 0.057 0 40 CCAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cnn(C)c1C 6527549 DVXWLIWISIGORQ-SNVBAGLBSA-N 280.353 0.694 0 40 CCAB CC(C)Cc1nnc(NC(=O)CN2C(=O)CCC2=O)s1 4691002 LFXLIIYVDHEPPT-UHFFFAOYSA-N 296.352 0.824 0 40 CCAB CCOC(=O)/C=c1/s/c(=C/c2ccsc2)c(=O)n1C 82068065 JJLQWYZUGDHZPL-JMQWPVDRSA-N 295.385 0.681 0 40 CCAB O=C(CNC(=O)c1n[nH]c2ccccc12)NC1CC1 6989518 MUGGVJCUTWLEFB-UHFFFAOYSA-N 258.281 0.571 0 40 CCAB COc1ccc(CCC(=O)N2CCNC(=O)C2)cc1 15480438 MKDFERLAYOECFE-UHFFFAOYSA-N 262.309 0.586 0 40 CCAB COc1ccc(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1 71806870 VHAIBFICKONLHG-LBPRGKRZSA-N 297.376 0.883 0 40 CCAB COCCS(=O)(=O)N1CCC[C@@H](c2nc(C)no2)C1 72230516 WYFSZVHHOWEBJI-SNVBAGLBSA-N 289.357 0.534 0 40 CCAB Cc1cnc(C(=O)N2CCC[C@H](n3cncn3)C2)cn1 72272220 WUYMXKXZOPFNHT-NSHDSACASA-N 272.312 0.854 0 40 CCAB Cc1csc(NC(=O)CSc2nc(N)cc(=O)[nH]2)n1 9668062 QRWWLYBKIHDCRE-UHFFFAOYSA-N 297.365 0.848 0 40 CCAB CS(=O)(=O)N1CCC(=O)Nc2cc(F)ccc21 72301995 IADOFFWFGCBLTC-UHFFFAOYSA-N 258.274 0.934 0 40 CCAB COCCOC(=O)c1ccc([C@@]2(C)NC(=O)NC2=O)cc1 95407058 XXJGMTWZIINRCQ-CQSZACIVSA-N 292.291 0.544 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)NC[C@H]2CCCO2)CC1 95461039 UMQSFDOOAZWSFK-CHWSQXEVSA-N 285.388 0.264 0 40 CCAB Cc1nccc(N(CCC(F)(F)F)C[C@H](O)CO)n1 84930186 CAPXAOGWMYITAL-VIFPVBQESA-N 279.262 0.897 0 40 CCAB Cc1nonc1C(=O)N[C@H](C(N)=O)c1ccccc1 89556397 MSFFNWCJXAHDLK-JTQLQIEISA-N 260.253 0.334 0 40 CCAB CN1CCN(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)CC1 35898198 YGPRXDQZUXRSHD-VOAKCMCISA-N 293.367 0.178 0 40 CCAB C[C@@H](NC(=O)Cn1cnnn1)c1cccc(-n2cccn2)c1 73206260 UGRKIRJJDVRNMG-LLVKDONJSA-N 297.322 0.736 0 40 CCAB NC[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217999668 MBMASDBMXQUWKW-WDEREUQCSA-N 275.757 0.823 0 40 CCAB CCOC(=O)[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 217988060 MZQOAVDSPHMVAW-DGCLKSJQSA-N 283.349 0.802 0 40 CCAB COCCn1cnnc1[C@@H]1CCCCN1S(C)(=O)=O 72385115 CHUSENDLQUUTEW-JTQLQIEISA-N 288.373 0.411 0 40 CCAB COC[C@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218072813 BYZSVOQAKOQSBB-IHRRRGAJSA-N 299.392 0.797 0 40 CCAB CCNC(=O)N1CCN(C[C@@H](O)c2ccco2)CC1 85466867 WJAJETYNHILORC-LLVKDONJSA-N 267.329 0.660 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccccc1C 96522010 DZTVACCYARMRTN-RYUDHWBXSA-N 258.339 0.824 0 40 CCAB Cc1nnn2c1CO[C@@H](CNCc1nccn1C)C2 96199143 MORBHUIMSJAGIM-JTQLQIEISA-N 262.317 0.009 0 40 CCAB CC(C)CN1C(=O)CO[C@@H]2CN(c3nncs3)C[C@H]21 96081566 IFFAUMBVRFPNRR-NXEZZACHSA-N 282.369 0.610 0 40 CCAB O=S1(=O)N=C(Cl)Nc2ccc(-n3cncn3)cc21 95096736 CFNRFQZDZLZTDL-UHFFFAOYSA-N 283.700 0.976 0 40 CCAB Cn1c(N2CCNCC2)nc(C(F)(F)F)cc1=O 96516792 OXZOPKTYOCPQMS-UHFFFAOYSA-N 262.235 0.209 0 40 CCAB O=S(=O)(Cc1ccon1)N(CCO)CC(F)F 331120128 WYDUHEGNLHFREF-UHFFFAOYSA-N 270.257 0.064 0 40 CCAB C[C@@H]1CCO[C@H]1C(=O)N1CCC(n2ccnn2)CC1 96487037 PYAHYGOOEQRKRB-ZYHUDNBSSA-N 264.329 0.867 0 40 CCAB O=C(N[C@@H]1CC[S@@](=O)C1)c1cccc(-n2cccn2)n1 96449903 LOPKXWBRJADUCG-SBKAZYGRSA-N 290.348 0.518 0 40 CCAB Cn1nc(Cn2ccnc2)c2c1CN([C@H]1CCOC1)C2 96259112 JAKXIVVQPXCLIF-NSHDSACASA-N 273.340 0.769 0 40 CCAB COC[C@@H](O)CN1CCCC[C@H]1CN1CCOCC1 182368738 ITNJZGCMNRQLKR-KBPBESRZSA-N 272.389 0.180 0 40 CCAB O=C(O)CCC(=O)N1CCO[C@H](c2cnccn2)C1 257249065 JGOBWKRJZCCRKN-JTQLQIEISA-N 265.269 0.241 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@H]3[C@H]2C(N)=O)o1 682492334 XOPIBTFBWRVJMK-UMNHJUIQSA-N 298.364 0.863 0 40 CCAB O=C(NCCN1C(=O)c2ccccc2S1(=O)=O)C1CC1 44644534 FRECYYPHZHPAIS-UHFFFAOYSA-N 294.332 0.357 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)c1ccc(CN)o1 94571948 RKPAOUOUJULOAY-VIFPVBQESA-N 251.286 0.089 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)Cc1cccc(F)c1F 94713488 FPXXZYNOFIYXJN-QWRGUYRKSA-N 270.279 0.610 0 40 CCAB O=C(O)[C@H]1CCCCN1C(=O)COC[C@@H]1CCCO1 95424207 KXMLBEOIKZSHEL-WDEREUQCSA-N 271.313 0.648 0 40 CCAB COC(=O)CCCN1CCN(C(=O)C2CCC2)CC1 96407732 WNKOIHGWYRVLGR-UHFFFAOYSA-N 268.357 0.884 0 40 CCAB COCCNC(=O)NC[C@](C)(O)Cc1ccco1 206622176 CAIZNSAKOCNFOL-GFCCVEGCSA-N 256.302 0.519 0 40 CCAB O=C(O)[C]1CNC(=O)N1C(=O)OCc1ccccc1 1560407580 TXLROLKVKCNNFJ-UHFFFAOYSA-N 263.229 0.965 0 40 CCAB CCn1nccc1C(=O)N1CCC(CC(=O)NC)CC1 19745329 CWYQBRVXJWSXOE-UHFFFAOYSA-N 278.356 0.891 0 40 CCAB O=C1N=C2C=CC=CN2/C1=C1\C(=O)N=C2C=CC=CN21 168750505 ZXWRIXZOOFQCKJ-VAWYXSNFSA-N 264.244 0.846 0 40 CCAB Cc1cccc([C@H]2C=C(C(=O)O)Nc3nnnn32)c1 4998557 GEGGDBGCEKAJJJ-SNVBAGLBSA-N 257.253 0.965 0 40 CCAB CCOCC(=O)N1CCC(CN2CCN(C)C[C@H]2C)CC1 248011607 DXLBWPKWBLQOKW-CQSZACIVSA-N 297.443 0.897 0 40 CCAB CC(C)n1cnc(S(=O)(=O)N2C[C@H]3C[C@H]2CO3)c1 575608389 SLCJIGSGRVBAOU-VHSXEESVSA-N 271.342 0.626 0 40 CCAB CCc1cc(N2CCO[C@H](C(=O)NC3CC3)C2)ncn1 1889070791 XUYXKHGBNSXQPB-LBPRGKRZSA-N 276.340 0.523 0 40 CCAB O=C([C@@H]1CN(c2ncccn2)CCO1)N1CCCC1 1889095527 UJERUPCKDJZYHP-NSHDSACASA-N 262.313 0.304 0 40 CCAB C[C@@H]1CN(Cn2nnc3ccccc3c2=O)CCO1 28737490 FXHAWXBJSFTMGG-SNVBAGLBSA-N 260.297 0.470 0 40 CCAB Cc1ncoc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1 2037984868 QCJZJRQKNLAQII-QWRGUYRKSA-N 293.323 0.302 0 40 CCAB O=C(c1cnco1)N1CC[C@H]2C[C@]21C(=O)N1CCCC1 2056225176 GCOJHVWFOMGPJZ-IINYFYTJSA-N 275.308 0.902 0 40 CCAB C[C@@H](O)C(=O)NCCCCCC(=O)O[C@H](C)C(=O)O 2060999915 PLCNEEVPJCANQK-RKDXNWHRSA-N 275.301 0.060 0 40 CCAB NC(=O)C(=O)NC[C@H](O)c1ccc(-c2cccs2)o1 1775965971 NPBLTTUIKYYXSC-ZETCQYMHSA-N 280.305 0.643 0 40 CCAB C[C@](O)(CNS(=O)(=O)c1cccnc1)Cc1ccco1 206617554 FKYHOESHGMIHAH-CYBMUJFWSA-N 296.348 0.947 0 40 CCAB O=S(=O)(c1cccc2nsnc12)N1C[C@H]2C[C@H]1CO2 575615591 GDPVHJWDFDGGES-JGVFFNPUSA-N 297.361 0.853 0 40 CCAB Cn1cnnc1CNC(=O)COc1ccc2c(c1)CCC2 40497610 UXDCFUSPZXRKRU-UHFFFAOYSA-N 286.335 0.999 0 40 CCAB COc1cc(CNC(=O)c2ccc(=O)[nH]n2)cc(OC)c1 40498533 BSVQADXBFHAATQ-UHFFFAOYSA-N 289.291 0.717 0 40 CCAB CCC(NCCc1ccccc1)=C1C(=O)NC(=O)NC1=O 100615095 PUMXDKQRJGQKLF-UHFFFAOYSA-N 287.319 0.849 0 40 CCAB Cn1cccc1C(=O)CN1CCN(c2cnccn2)CC1 40511235 RJLSGEABPYYXTA-UHFFFAOYSA-N 285.351 0.820 0 40 CCAB CCOC(=O)N[C@@H]1CCCN(C(=O)c2cnccn2)C1 40539195 CGNYJHCOQDFAOL-SNVBAGLBSA-N 278.312 0.827 0 40 CCAB O=C(COCC1CC1)NCCNC(=O)c1ccco1 40530131 XDURJXXEYBQHLI-UHFFFAOYSA-N 266.297 0.552 0 40 CCAB O=C(O)c1ccc(F)c(S(=O)(=O)Cc2ncon2)c1 36893978 ZVVBTIZMWYPPKR-UHFFFAOYSA-N 286.240 0.881 0 40 CCAB in-vitro CCCCc1c(C)nc(N2CCN(CCO)CC2)[nH]c1=O 20647237 UQQOXSPTICIMSC-UHFFFAOYSA-N 294.399 0.535 0 40 CCAB Cc1cccc(S(=O)(=O)N2CCO[C@H](CN)C2)c1 11887603 NZXGIKQRKNIAMZ-LLVKDONJSA-N 270.354 0.343 0 40 CCAB O=C1CN(C(=O)Cc2ccc3c(c2)CCC3)CCN1 32675910 YKHUNIDAVXLWCB-UHFFFAOYSA-N 258.321 0.676 0 40 CCAB COC[C@H](OC)[C@@H]1O[C@@H](OC)[C@@H](OC)[C@H]1OC 4829153 MWCGWFVDFLEGFY-AJBSGBCOSA-N 250.291 0.049 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)NCCC(C)C 6953148 ZGZSIKAELSIWHS-LBPRGKRZSA-N 269.389 0.749 0 40 CCAB CC(=O)c1c[nH]c(C(=O)NC[C@H](C)N2CCOCC2)c1 29960089 XHWSMPUUSWPZCY-JTQLQIEISA-N 279.340 0.668 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 105169405 JERWRHFLMJMVBC-KKOKHZNYSA-N 274.276 0.352 0 40 CCAB O=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1)c1ccco1 104178592 WKNYOIBBAPBOIF-KHUVANEUSA-N 276.248 0.087 0 40 CCAB CS(=O)(=O)CCNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2 106755991 VUELJJOLLCVMKJ-GUBZILKMSA-N 276.427 0.684 0 40 CCAB O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12 1629945 LSGOTAXPWMCUCK-NWDGAFQWSA-N 260.293 0.424 0 40 CCAB biogenic,in-vitro O=C1C=C(Nc2ccccc2Cl)C(=O)N1CCO 12408439 WYIHCLJJKWOVGP-UHFFFAOYSA-N 266.684 0.997 0 40 CCAB CN1N=C(C(=O)NCCN2CCCCC2)CCC1=O 44940164 OSYGIXHIYISQRI-UHFFFAOYSA-N 266.345 0.197 0 40 CCAB O=C(Cn1nc(O)ccc1=O)NCC1CCCC1 48331960 LNYUFSAOLGNXQV-UHFFFAOYSA-N 251.286 0.255 0 40 CCAB CC(=O)N[C@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1 48577336 QLCUVAGQDXXBEF-KBPBESRZSA-N 275.352 0.814 0 40 CCAB CN(C)C(=O)CNC(=O)c1cc2ccccc2oc1=O 12909521 WEZHDTXZVLKZSM-UHFFFAOYSA-N 274.276 0.611 0 40 CCAB CCC[C@H](C)NC(=O)COC(=O)c1nccnc1N 3527744 KQAJZKZBPXRMSM-QMMMGPOBSA-N 266.301 0.520 0 40 CCAB COCCCNC(=O)c1cccc(-n2nnnc2C)c1 71286925 XWBOULHUPDNNEO-UHFFFAOYSA-N 275.312 0.737 0 40 CCAB C[C@@H]1CN(Cc2cccc(CNS(C)(=O)=O)c2)CCO1 49051146 CRSYVMASUIEWLV-GFCCVEGCSA-N 298.408 0.957 0 40 CCAB CC(=O)CCc1ccc(OC[C@H](O)CN(C)CCO)cc1 5978685 KNAZPOFVDQIYCZ-OAHLLOKOSA-N 295.379 0.872 0 40 CCAB CC1(C)O[C@H]2CO[C@]3(COC(C)(C)O3)C(=O)[C@@H]2O1 15321076 IVWWFWFVSWOTLP-SXMVTHIZSA-N 258.270 0.585 0 40 CCAB COc1ccc([C@@H](NC(=O)c2n[nH]c(=O)[nH]2)C2CC2)cc1 80332341 LOMMEWOBWGBFFG-NSHDSACASA-N 288.307 0.988 0 40 CCAB NC(=O)C1CCN(CC(=O)N2CCCCCCC2)CC1 7459278 NXGZGHJITPVMDR-UHFFFAOYSA-N 281.400 0.976 0 40 CCAB C[C@@H](NC(=O)NCc1nnc2n1CCC2)[C@H]1CCCO1 89894353 WSQJWPWIZUKCDD-NXEZZACHSA-N 279.344 0.591 0 40 CCAB CCO[C@H]1C[C@@H]1C(=O)N1CCC2(CC1)OCCO2 71955372 IVCLHERCECPOOC-QWRGUYRKSA-N 255.314 0.777 0 40 CCAB CN1CCCN(C(=O)Cn2cnnn2)c2cc(F)ccc21 72293349 JRVHYDBSTCOTKE-UHFFFAOYSA-N 290.302 0.685 0 40 CCAB CCC(=O)N1CC[C@@H](NC(=O)Nc2ncco2)C1 97377947 PBVRGRSGASRJFX-MRVPVSSYSA-N 252.274 0.807 0 40 CCAB O=c1cc(CNS(=O)(=O)Cc2ccccc2)cc[nH]1 95459879 QZNMICNHMHOUJI-UHFFFAOYSA-N 278.333 0.995 0 40 CCAB CO[C@@H](CNC(=O)[C@H]1CC(=O)N(C)C1)C(C)(C)C 73219593 HKTUGIUCIDQGPQ-UWVGGRQHSA-N 256.346 0.642 0 40 CCAB CCOCCN1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 78895956 IRXACTSQYVDPOE-DZGCQCFKSA-N 283.416 0.507 0 40 CCAB CC(C)(O)[C@@H]1CCCN1C(=O)N[C@H]1CCS(=O)(=O)C1 95996650 JSZGRRQOQWBJRI-UWVGGRQHSA-N 290.385 0.118 0 40 CCAB CCS(=O)(=O)NC(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C 408486832 UHMBCFNMIRPECU-DTWKUNHWSA-N 261.343 0.704 0 40 CCAB CC(=O)NCCNC(=O)c1cn(Cc2ccccc2)nn1 27672115 FNLGYIKREIZFNU-UHFFFAOYSA-N 287.323 0.192 0 40 CCAB Cc1cc(C)n(CCC(=O)N2CCN(C)CC2)n1 32873698 MDTXLJGOYMLLRE-UHFFFAOYSA-N 250.346 0.664 0 40 CCAB COC(=O)c1ccc(C(=O)NCCN(C)C)cc1 68675258 ANVBYUVBQINLSP-UHFFFAOYSA-N 250.298 0.765 0 40 CCAB COc1ccc([C@H]2[C@H](CO)[C@@H]2S(C)(=O)=O)cc1 218074997 FMSYCNRTEWMSMN-SRVKXCTJSA-N 256.323 0.814 0 40 CCAB Cc1nc(N)cc([C@H]2CCN2C(=O)C2CCNCC2)n1 72387594 GHZBPPZOYVILMN-GFCCVEGCSA-N 275.356 0.640 0 40 CCAB CN1CCC[C@H](c2cnc(C(=O)N3CCOCC3)cn2)C1 72360419 MKZAEKJODRDLSB-LBPRGKRZSA-N 290.367 0.758 0 40 CCAB CCCCn1c(=O)[nH]c(C(=O)O)c(CN2CCCC2)c1=O 222652720 HZYOWCFFASRFAW-UHFFFAOYSA-N 295.339 0.631 0 40 CCAB NC(=O)c1cc(N)ccc1NCCN1CCOCC1 41081887 RZUSKFZQEMMUEA-UHFFFAOYSA-N 264.329 0.112 0 40 CCAB Cc1cc(=O)c(C(=O)OCCO)nn1-c1ccccc1 44926401 ZVUMGKLNXYLKKO-UHFFFAOYSA-N 274.276 0.690 0 40 CCAB C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)CCCn1ccnc1 96412802 ONFJYHZBPDLIRT-VXGBXAGGSA-N 299.396 0.697 0 40 CCAB CCc1noc(-c2ccn3c(=O)n(CC(=O)O)nc3c2)n1 96530641 UNZYLGQDPHWNMN-UHFFFAOYSA-N 289.251 0.193 0 40 CCAB O=C(CCc1nc(-c2ccncc2)no1)NCCO 96117922 RHYUKSDTPFEPBJ-UHFFFAOYSA-N 262.269 0.173 0 40 CCAB O=C1COC2(CCN(Cc3ccco3)CC2)CN1 96062122 NNFUMKPFGKNDFE-UHFFFAOYSA-N 250.298 0.761 0 40 CCAB CN(C[C@H]1CCN(C)C1(C)C)C(=O)Cn1cccnc1=O 97655529 SWALKCZFDFDLCE-GFCCVEGCSA-N 292.383 0.432 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(Cc1cnn(C)c1)CC2 96062193 FXCOBVCZXBLDRO-NSHDSACASA-N 278.356 0.290 0 40 CCAB Cc1nnc2n1C[C@@H](NC(=O)CCc1cnn(C)c1)CC2 97199202 ISKABXYRKIGIJL-LBPRGKRZSA-N 288.355 0.384 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(CN)CO 242649258 RYNLJPSRUVPVEG-UTUOFQBUSA-N 255.339 0.134 0 40 CCAB COc1ccc(C[C@H]2CN(CC(N)=O)CCO2)cc1 257289235 PXRONJMUXVUVRP-ZDUSSCGKSA-N 264.325 0.424 0 40 CCAB O=C(O)CC[C@@H](C(=O)O)n1cc(C(=O)O)ccc1=O 257286274 PKYQULMOIBMQER-ZETCQYMHSA-N 269.209 0.037 0 40 CCAB Cc1nc(O)cc([C@@H]2CN(Cc3cncn3C)CCO2)n1 257265576 LZGARWHVGZWOIK-ZDUSSCGKSA-N 289.339 0.798 0 40 CCAB O=C(C[C@H]1CN(Cc2cccnc2)C[C@@H]1O)N1CCCC1 585276077 LTGQGGLQDCLDIU-GJZGRUSLSA-N 289.379 0.887 0 40 CCAB CO[C@@H]1CCN(CC(=O)NC2CCCC2)C[C@H]1CC(N)=O 585277340 SJHWMKQFHKPNOI-DGCLKSJQSA-N 297.399 0.258 0 40 CCAB Cc1ccc(C[C@]2(CO)CN(CC(=O)O)CCO2)cc1 585275606 HEVBCKIKYWPXOW-OAHLLOKOSA-N 279.336 0.685 0 40 CCAB CN(C)C[C@H]1COCCN1C(=O)c1cc(C2CC2)on1 85470260 SGUBLIAHWXGUJD-NSHDSACASA-N 279.340 0.955 0 40 CCAB C[C@@]1(C(=O)NCCc2cccs2)CNCCO1 205694059 ONQIIPONXOVGRI-LBPRGKRZSA-N 254.355 0.785 0 40 CCAB CCOC(=O)[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C 714550557 YDAAIFGUYPZDIF-IUCAKERBSA-N 258.318 0.662 0 40 CCAB Cn1cc(S(=O)(=O)N2C[C@H]3C[C@H]2CS3)cn1 585149263 CKGIFSKLKSCEDB-JGVFFNPUSA-N 259.356 0.299 0 40 CCAB CN1C=Nc2c(ncn2[C@@H]2CC[C@H](CO)O2)[C@@H]1O 5883800 YWTQNDFEJJIOOG-FYBVGQRMSA-N 252.274 0.149 0 40 CCAB C[C@H](Cn1nnc2ccccc21)NC(=O)c1ccc(=O)[nH]n1 12183203 KVROJRYMKLIZCR-SECBINFHSA-N 298.306 0.333 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)NCc1ccccc1 12685402 XIJFEVDBAQNXOW-UHFFFAOYSA-N 263.341 0.499 0 40 CCAB CC(C)OCCNC(=O)c1cnc2ccccn2c1=O 19450466 CMFCDMXTIWPDQI-UHFFFAOYSA-N 275.308 0.849 0 40 CCAB CN1CCN(C(=O)N2CC[C@@H](Oc3ccccn3)C2)CC1 238847855 ITDVZIRIQATPDK-CYBMUJFWSA-N 290.367 0.902 0 40 CCAB COc1ccc(OCCN(C)S(=O)(=O)N(C)C)cc1 27956057 IVVBGLWUQLAGCT-UHFFFAOYSA-N 288.369 0.812 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]21 1565544404 JWRZWDAACRVOMU-ZJUUUORDSA-N 290.360 0.371 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCC(C(N)=O)CC2)n1 554175 UJWGRMCFUHLKGE-UHFFFAOYSA-N 264.329 0.224 0 40 CCAB CSc1nccc(N2CC(C(=O)N3CCOCC3)C2)n1 2298187939 HKWSZHNADIXYPD-UHFFFAOYSA-N 294.380 0.494 0 40 CCAB O=C(C[C@@H](NCCCO)C(=O)O)Nc1cccc(F)c1 5258689 UYAQPSPJNSSWQL-LLVKDONJSA-N 284.287 0.580 0 40 CCAB CN1C(=O)C(C(=O)c2ccccc2)C(=O)N(C)C1=O 100293227 LJAPPXNROQLECP-UHFFFAOYSA-N 260.249 0.536 0 40 CCAB CCC(C)(C)NC(=O)c1ccc(=O)n(CCOC)n1 40467814 UCOZDLFQOOPGDW-UHFFFAOYSA-N 267.329 0.808 0 40 CCAB C[C@H]1CCc2c(sc(NC(=O)CN)c2C(N)=O)C1 20335855 QLIXXNKWGHLQJZ-LURJTMIESA-N 267.354 0.869 0 40 CCAB NC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2 2569448 YTPXIUGCHGEXFX-UHFFFAOYSA-N 275.312 0.592 0 40 CCAB O=C1CNC(=O)N1CCN1CCC[C@@H](C(F)(F)F)C1 32765357 NGYSCJKUEXBCIQ-MRVPVSSYSA-N 279.262 0.813 0 40 CCAB COc1cccc(CN[C@@H]2CCS(=O)(=O)C2)c1 6645485 QXIZNMCRHOJCSV-LLVKDONJSA-N 255.339 0.972 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)c1 107286509 JLLVBFFHNXHJDI-MJVIPROJSA-N 295.335 0.565 0 40 CCAB COC(=O)[C@@H]1C(=O)CC(=O)[C@@H](C(=O)OC)C1(C)C 100740704 YSNJGUXNHJHWJZ-IUCAKERBSA-N 256.254 0.133 0 40 CCAB biogenic CN(C)CCNc1c(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c(=O)c1=O 101693610 UREDDCQWJKVPRD-WOPDTQHZSA-N 289.379 0.880 0 40 CCAB COCC(=O)NC[C@@H]1CN(c2ccccc2)C(=O)O1 9067364 OHFQEOSQXMKFNO-LLVKDONJSA-N 264.281 0.774 0 40 CCAB Cc1c(CNC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cnn1C 101614233 HZCZMVYQRJVNPI-UKJIMTQDSA-N 289.335 0.868 0 40 CCAB O=C(O)CC[C@H](NC(=O)c1ccccc1F)C(=O)O 37387997 YRVUXYINQRKVCK-VIFPVBQESA-N 269.228 0.874 0 40 CCAB CC(=O)NCCNC(=O)Cc1ccc(NC(C)=O)cc1 22758007 SYJSWOQXQOPOGK-UHFFFAOYSA-N 277.324 0.440 0 40 CCAB CC(C)c1noc(CCC(=O)N2CCC[C@H]2C(N)=O)n1 42397721 SENLXDLQTYGSQV-VIFPVBQESA-N 280.328 0.602 0 40 CCAB COC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C 12481160 YULFGTYPJGMUDO-UHFFFAOYSA-N 263.297 0.984 0 40 CCAB in-vitro Nc1nccnc1C(=O)NCc1cccnc1-n1cccn1 24795294 ARVSQZLGVLCHCW-UHFFFAOYSA-N 295.306 0.570 0 40 CCAB O=C1CCCN1C[C@H](O)CS(=O)(=O)Cc1ccccc1 1391321 OCWRGULQACIHSH-ZDUSSCGKSA-N 297.376 0.585 0 40 CCAB CN1C(=O)c2ccc(C(=O)Nc3ccn(C)n3)cc2C1=O 24925140 GSHXWKONCXEWNT-UHFFFAOYSA-N 284.275 0.898 0 40 CCAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)OCC(N)=O)C2=O 25082135 PMHLWKPYGRCNSB-QMMMGPOBSA-N 290.275 0.008 0 40 CCAB O=C1CC[C@H](NC(=O)Cc2ccccc2F)C(=O)N1 1554809 IFJFRGRQDQLEEX-JTQLQIEISA-N 264.256 0.290 0 40 CCAB CONC(=O)CN(C)S(=O)(=O)c1ccc(C)c(C)c1 25827135 IYONOATXALXDDF-UHFFFAOYSA-N 286.353 0.602 0 40 CCAB C[C@@H]1COCCN1S(=O)(=O)c1ccc(C(=O)O)cc1 35237176 LOGOXFJDOBGWJP-SECBINFHSA-N 285.321 0.794 0 40 CCAB CCOC(=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc21 101663897 MBPXJXDRHNVYRE-JTQLQIEISA-N 262.265 0.383 0 40 CCAB OCCN1CCN(C[C@@H](O)c2ccc(F)cc2)CC1 57556203 XFMXGQXPZYPLFL-CQSZACIVSA-N 268.332 0.469 0 40 CCAB CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccncn1 107715432 YLFKOGYLUKDFIA-AVGNSLFASA-N 277.324 0.885 0 40 CCAB O=C(NCc1ccco1)NC[C@@H]1CCS(=O)(=O)C1 44910847 TVGLRSRGKGDLIX-VIFPVBQESA-N 272.326 0.514 0 40 CCAB O=C1CN(C(=O)c2cnn(-c3ccccc3)c2)CCN1 12868636 AWVOYVGCRUBUOZ-UHFFFAOYSA-N 270.292 0.444 0 40 CCAB O=C(Nc1nc[nH]n1)c1ccc(=O)n(-c2ccccc2)n1 26257831 KXLPAQUXFAGNDZ-UHFFFAOYSA-N 282.263 0.603 0 40 CCAB NC(=O)c1ccnc(N2CCN(c3nccs3)CC2)c1 64337612 ZWMJYFZOOKCFDO-UHFFFAOYSA-N 289.364 0.964 0 40 CCAB CCOc1ccc2c(c1)CN(CCS(N)(=O)=O)CC2 69920587 RXBLIMPVHJJQJO-UHFFFAOYSA-N 284.381 0.732 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)[C@@H](C)OCC2CC2)CC1 69951634 SRFOTOCRVJKABP-TZMCWYRMSA-N 284.400 0.717 0 40 CCAB CCNC(=O)NCc1ccc(S(N)(=O)=O)cc1 5312129 PSQILNHHCNIBOY-UHFFFAOYSA-N 257.315 0.153 0 40 CCAB CCc1n[nH]c(SCC(=O)NC(=O)NC2CC2)n1 14116569 UYCRUWVECMVJIV-UHFFFAOYSA-N 269.330 0.447 0 40 CCAB NC(=O)c1c[nH]nc1NCc1ccc2c(c1)OCO2 4632229 JCMTWMZVTMGVTQ-UHFFFAOYSA-N 260.253 0.849 0 40 CCAB NC(=O)NC(=O)COC(=O)CCC(=O)c1cccs1 5786754 WMPFUNKZJZOYME-UHFFFAOYSA-N 284.293 0.449 0 40 CCAB COc1cccc(CNC(=O)CSc2nnnn2C)c1 4807525 BYTVNTMNJGEVSY-UHFFFAOYSA-N 293.352 0.627 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@@H]1Cn1cccn1 71866645 SDJXBUKDANULML-LLVKDONJSA-N 285.369 0.309 0 40 CCAB C[C@@H](C(=O)N[C@@H]1CCc2nccn2C1)n1cncn1 72278851 SRZLFIQJANPSBG-VHSXEESVSA-N 260.301 0.167 0 40 CCAB CCc1nc([C@@H]2CCCN2CC(=O)N2CCNC2=O)no1 72279365 CVNNWAIJFKAVNA-VIFPVBQESA-N 293.327 0.321 0 40 CCAB CC(C)[C@@H](NCCn1ccnc1)C(=O)N1CCOCC1 97033572 MBJDGIVAOOAYRE-CYBMUJFWSA-N 280.372 0.356 0 40 CCAB COc1ccc(NC(=O)N[C@H]2CCC[C@H]2C(N)=O)cn1 78936683 JVQREIASBBBMNL-ZJUUUORDSA-N 278.312 0.866 0 40 CCAB CN(CC1CCC1)C(=O)NCCCN1CCC[C@@H]1C(N)=O 95395176 DGQSTMXCCFMRQM-CYBMUJFWSA-N 296.415 0.768 0 40 CCAB CCC(=O)NCCn1nc(-c2cccs2)n(C)c1=O 38533360 RBOHUXGNVRILFA-UHFFFAOYSA-N 280.353 0.837 0 40 CCAB CC(C)(CO)NC(=O)C(=O)Nc1ccc2cc[nH]c2c1 32105543 ROXZNERGOYDMIK-UHFFFAOYSA-N 275.308 0.994 0 40 CCAB CCOC(=O)[C@@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 217976521 FIJBHZUPZXYPKD-ZYHUDNBSSA-N 269.322 0.493 0 40 CCAB CC(=O)N(CC1CCN(C(=O)CN)CC1)C1CC1 79417459 UISLDGDDDKZHKG-UHFFFAOYSA-N 253.346 0.195 0 40 CCAB Cc1c[nH]nc1[C@H]1CCCN1S(=O)(=O)c1cn(C)cn1 72364484 BGLFAFVMABYLAX-SNVBAGLBSA-N 295.368 0.977 0 40 CCAB COCCC(=O)N1CC[C@@H](Cc2nccn2C)C1 72383351 PLNAICDCEXXJJR-NSHDSACASA-N 251.330 0.848 0 40 CCAB CCOC(=O)[C@@H](c1ccccc1)N1CC(C(=O)NC)C1 285055996 OJCZAFBGZVEJLX-CYBMUJFWSA-N 276.336 0.969 0 40 CCAB C[C@@H](NC(=O)NCCc1cnn(C)c1)[C@@H]1CCCO1 46971930 PNAPQTTZZRIFJM-PWSUYJOCSA-N 266.345 0.829 0 40 CCAB O=C1CN(C(=O)CN2CSCC2=O)c2ccccc2N1 47836805 KHUSARLTVBAOBO-UHFFFAOYSA-N 291.332 0.505 0 40 CCAB O=C(COc1ccc(Cl)cc1)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468855 RJRQGUGPYMOEMO-UFGOTCBOSA-N 299.754 0.967 0 40 CCAB COC(=O)[C@]1(C)CC(c2cnc(OC)nc2)=NO1 226082507 DASHDAZNJJCOJV-NSHDSACASA-N 251.242 0.541 0 40 CCAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CO2)c1 95097011 CKFREZXULVNCJP-SECBINFHSA-N 273.310 0.381 0 40 CCAB FC(F)(F)c1cc(N2CCNCC2)n2ncnc2n1 96515938 SWVRLGSDADNVEK-UHFFFAOYSA-N 272.234 0.553 0 40 CCAB C[C@H]1CN(CC(O)CN2CCCO[C@@H](C)C2)CCCO1 248717317 CBLVTADOECZGGK-KBPBESRZSA-N 286.416 0.569 0 40 CCAB CN1Cc2cncn2[C@H](COCC(=O)N2CCCC2)C1 247961204 DVCHMONFONRBJD-ZDUSSCGKSA-N 278.356 0.509 0 40 CCAB N[C@@H]1CC[C@H](O)[C@@H](N2CCc3ccccc3C2)[C@@H]1O 257284964 PFBNKAXMYRHLBG-LXTVHRRPSA-N 262.353 0.256 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2cccnc2OC)CCO1 257280137 OJPSTHATDBKQNU-AWEZNQCLSA-N 293.323 0.067 0 40 CCAB CCS(=O)(=O)N1CCO[C@@](C)(c2n[nH]cc2C)C1 257233129 GNYALWFGUAGBAQ-LLVKDONJSA-N 273.358 0.615 0 40 CCAB CCOC[C@@H]1CN(C)C2(C1)CN(C(=O)c1cnccn1)C2 585093931 QBIVEERREPWZKT-LBPRGKRZSA-N 290.367 0.659 0 40 CCAB Cn1nccc1C(=O)N1CC[C@@H]2[C@H]1CC(=O)N2CC1CC1 585107628 ATUKFCWAZDPLLF-DGCLKSJQSA-N 288.351 0.646 0 40 CCAB O=C(Cn1cnnn1)N[C@@H]1CCC[C@H](C(F)(F)F)C1 47665706 YVUYSDNQGSQRTM-JGVFFNPUSA-N 277.250 0.910 0 40 CCAB CN(CCOC[C@@H]1CCCO1)Cc1nnc2n1CCC2 75106315 IZZJJZVBNUQPSL-LBPRGKRZSA-N 280.372 0.852 0 40 CCAB CCN1CCN(C(=O)c2cnc3nc(C)nn3c2C)CC1 14608472 IUOPTMNKUMHEAQ-UHFFFAOYSA-N 288.355 0.519 0 40 CCAB Cc1ccc(S(=O)(=O)Nc2n[nH]cc2C(N)=O)cc1 16310420 ATSYLQRGHGCIDZ-UHFFFAOYSA-N 280.309 0.618 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)CCc1nc(C(C)C)no1 19656144 XOPQNTPPVQXMBZ-JTQLQIEISA-N 294.355 0.863 0 40 CCAB COCCn1c(SCC(N)=O)nc2cccnc21 35290254 VEDQPTVUBASPKQ-UHFFFAOYSA-N 266.326 0.655 0 40 CCAB COc1ncccc1C(=O)NC1CN(c2cnccn2)C1 1888849694 MRJRFIFTVGMLRH-UHFFFAOYSA-N 285.307 0.499 0 40 CCAB NC1CCN(Cc2cc(=O)n3ccccc3n2)CC1 36754515 QHROEHSIKILBKN-UHFFFAOYSA-N 258.325 0.618 0 40 CCAB COC[C@H]1CN(C)CCN(c2ncnc3[nH]cnc23)C1 2037844615 ZKUHQTXHVDLIHD-JTQLQIEISA-N 276.344 0.367 0 40 CCAB CN1CCCC[C@]2(CN(C(=O)C3CC3)CCO2)C1=O 2037984203 UDACKPRRHCLBQW-AWEZNQCLSA-N 266.341 0.636 0 40 CCAB COC[C@H]1CN(C)C[C@@]12CCN(C(=O)c1cc[nH]n1)C2 1565542917 GRPOVCKCCWNHHY-BXUZGUMPSA-N 278.356 0.450 0 40 CCAB COCC[C@@](C)(O)CNC(=O)C(=O)NCc1ccccc1 1565523159 GYSWUPBHSSJXFV-OAHLLOKOSA-N 294.351 0.207 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)CCO1 40493607 VNKVQGZURWMDKG-QWRGUYRKSA-N 290.385 0.048 0 40 CCAB Cc1nc(CN2CCN(S(C)(=O)=O)CC2)cs1 20494476 TZLFPTSDXANECV-UHFFFAOYSA-N 275.399 0.529 0 40 CCAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ncnn32)cc1 20720283 KJSKTSPFRYALAF-JTQLQIEISA-N 287.279 0.809 0 40 CCAB O=C(O)/C=C\C(=O)N1CCN(c2ccccc2)CC1 32540513 TXJRLIIJYDMXHQ-SREVYHEPSA-N 260.293 0.976 0 40 CCAB NC(=O)CN1CCC(NC(=O)NC2CCCC2)CC1 32809080 ZAAIOTIRHMILJZ-UHFFFAOYSA-N 268.361 0.178 0 40 CCAB Cn1cccc1C(=O)N[C@H]1CN(C(N)=O)[C@@H]2CCCO[C@H]12 107206892 CDCLHSSHRZHGCA-HOSYDEDBSA-N 292.339 0.065 0 40 CCAB COCCNC(=O)c1ccc(N2CCCS2(=O)=O)cc1 21888255 BZVSOKKAOPZECU-UHFFFAOYSA-N 298.364 0.603 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)CCN1CCSC1=O 42367810 RMUHYKBSLFTYJK-JTQLQIEISA-N 282.369 0.947 0 40 CCAB O=C(C[C@H]1NC(=O)NC1=O)N[C@@H]1CCOc2ccccc21 42814439 ZWEZLWLDOUWPBV-NXEZZACHSA-N 289.291 0.225 0 40 CCAB Cc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cn1 24781014 GTLHKPUHPDUJNW-UHFFFAOYSA-N 297.380 0.498 0 40 CCAB CC(C)CNC(=O)[C@@H](C)N1CCN(c2ncccn2)CC1 25317943 ZARMXUHQUZCOTB-CYBMUJFWSA-N 291.399 0.759 0 40 CCAB O=C(Nc1cccc(N2CCNC2=O)c1)[C@H]1CNCCO1 43708741 XAVYLMNEKXYTQY-GFCCVEGCSA-N 290.323 0.143 0 40 CCAB CN(Cc1nc2ccccc2s1)C(=O)[C@H]1C[C@@H](O)CN1 37801684 KWDNPVCXOLJYTO-MWLCHTKSSA-N 291.376 0.978 0 40 CCAB COc1ccc2c(c1OC)C(=O)O[C@H]2NC(=O)NCCO 2151201 NGFHGMLQMWARQC-LLVKDONJSA-N 296.279 0.164 0 40 CCAB biogenic CN(C)C1CCN(C(=O)CC2CCNCC2)CC1 36192617 FESMZNRTWWLTFI-UHFFFAOYSA-N 253.390 0.929 0 40 CCAB in-vitro O=C(O)c1cccc(C(=O)N2CCS(=O)(=O)CC2)c1 36163352 GHFAOHJMDLKAFL-UHFFFAOYSA-N 283.305 0.255 0 40 CCAB NC(=O)NC(=O)CCS(=O)(=O)c1ccc(F)cc1F 44948294 UTLGOCDWDZJLID-UHFFFAOYSA-N 292.263 0.324 0 40 CCAB CCc1cc2c(NCCS(N)(=O)=O)ncnc2s1 44945176 HTLXPNXDDLAYMZ-UHFFFAOYSA-N 286.382 0.954 0 40 CCAB C[C@H](NC(=O)c1ccoc1)C(=O)NC[C@@H]1CCOC1 44977663 GXFNIOGWBPVLQE-UWVGGRQHSA-N 266.297 0.551 0 40 CCAB CCCO[C@@H]1CCCN(C(=O)CCNS(C)(=O)=O)C1 58379445 ZKCKTKLHDNTVLK-LLVKDONJSA-N 292.401 0.343 0 40 CCAB O=C1OCC[C@@H]1OC(=O)[C@@H]1COc2ccccc2O1 3317657 SHKSFKYRGGKUTN-QWRGUYRKSA-N 264.233 0.685 0 40 CCAB Cn1c(=O)c2c(ncn2CCc2ccccn2)n(C)c1=O 13216889 LNAGGCIRMRFYMB-UHFFFAOYSA-N 285.307 0.071 0 40 CCAB N[n+]1cnn(CC(=O)c2ccc(Br)cc2)c1 13302106 KKYNDVYUZBZXNT-UHFFFAOYSA-N 282.121 0.530 0 40 CCAB O=C1Nc2nc(O)[nH]c(=O)c2[C@H](c2ccccc2)N1 28580549 KMDNNWHJXSZNJM-QMMMGPOBSA-N 258.237 0.700 0 40 CCAB CC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 13732942 AWNNSSWDXFMVNX-UHFFFAOYSA-N 283.291 0.745 0 40 CCAB in-vitro Cn1ncc2c(O)nc(CN(CCO)C3CC3)nc21 65418629 IURRUQOWACMDDO-UHFFFAOYSA-N 263.301 0.026 0 40 CCAB Cc1noc(CCNC(=O)CNC(=O)OC(C)(C)C)n1 65476009 GTSSIGIVMXRLQQ-UHFFFAOYSA-N 284.316 0.561 0 40 CCAB O=C(O)[C@H]1CC=CC[C@H]1C(=O)NC1=NCCS1 5382641 CJKOPVFPYNCVSE-SFYZADRCSA-N 254.311 0.872 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)NC[C@@H]1CCCO1 6527391 UOBNNXIJOIRMPU-VIFPVBQESA-N 259.331 0.186 0 40 CCAB O=C(NCCCNC(=O)c1ccco1)c1cnccn1 4985402 ILMOCISKGAGSGW-UHFFFAOYSA-N 274.280 0.620 0 40 CCAB COc1cccc(CC(=O)OCc2nc(N)nc(N)n2)c1 16584308 FELQZKVPHQCGIL-UHFFFAOYSA-N 289.295 0.331 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N(C)C[C@H](C)O 96008618 BNSVXMIEQCJHFZ-VIFPVBQESA-N 289.401 0.546 0 40 CCAB CCOCCN1CCN(C(=O)c2cc(C)n(C)n2)C[C@H]1C 89986985 XOYIASPAVLCDRK-CYBMUJFWSA-N 294.399 0.911 0 40 CCAB Nc1nn(CCO)c2c1[C@@H](c1ccco1)CC(=O)N2 77101482 KBZXIGZSPKHDFD-SSDOTTSWSA-N 262.269 0.525 0 40 CCAB COc1ncccc1C(=O)N[C@@H]1CCCCNC1=O 95365028 NRVSGFRBYNIBLY-SNVBAGLBSA-N 263.297 0.489 0 40 CCAB COc1ccc(CCC(=O)N[C@@H]2CCC(=O)NC2=O)cc1 89751934 KCKNONGMYLTWJQ-GFCCVEGCSA-N 290.319 0.549 0 40 CCAB COc1cccc(N(CC(=O)NC2CC2)S(C)(=O)=O)c1 20236995 BDQCCBOTLQBIJP-UHFFFAOYSA-N 298.364 0.740 0 40 CCAB CCc1ccc2[nH]cc(C(=O)NCCO)c(=O)c2c1 35289331 UMRZVWVUQWXVRD-UHFFFAOYSA-N 260.293 0.813 0 40 CCAB Cc1ccc(Cn2nc[n+]3[nH]c(C)cc(=O)c23)cc1 33941942 FFZXQIBOQNTISI-UHFFFAOYSA-O 255.301 0.975 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(CO)C(=O)O 218380291 UQGNWCSPJPFFII-SGMGOOAPSA-N 298.360 0.959 0 40 CCAB CNCCc1c[nH]c2ccc(CS(=O)(=O)NC)cc12 34510499 YDTVAJYBEHCVJY-UHFFFAOYSA-N 281.381 0.979 0 40 CCAB in-vitro Cc1cccnc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 72379921 AFOISIABZPWMDS-CYBMUJFWSA-N 263.297 0.106 0 40 CCAB COC[C@]1(C(=O)O)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218015859 JVLKTVVBKGMVGE-MDZLAQPJSA-N 284.333 0.914 0 40 CCAB CCOC(=O)[C@@]1(CN)C[C@H]1S(=O)(=O)c1ccccc1 217976148 KOLDXKXKLBOTEC-DGCLKSJQSA-N 283.349 0.741 0 40 CCAB COCC(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 224123322 GSJUPUHXFMRSOK-UHFFFAOYSA-N 298.364 0.472 0 40 CCAB CCc1cc(=O)n(CC(=O)NCc2ccco2)c(N)n1 49411027 KDDJTUJGNNZEBS-UHFFFAOYSA-N 276.296 0.297 0 40 CCAB Cc1cn2nncc2c(N2CCC[C@@H](C(=O)O)C2)n1 96517120 MAHFGKFKPUHSNV-SECBINFHSA-N 261.285 0.734 0 40 CCAB c1csc([C@H]2CN(c3ccc4nnnn4n3)CCO2)n1 97203847 XPOJVYQIGHUBAS-MRVPVSSYSA-N 289.324 0.554 0 40 CCAB COCC(=O)N1CC[C@@H]2OCCC[C@@]2(COC)C1 96056778 DLXZKKHQMJTDJO-AAEUAGOBSA-N 257.330 0.677 0 40 CCAB CCNC(=O)[C@@H]1CCNC[C@@H]1NC(=O)OC(C)(C)C 96510344 NOBAGEUEQWTVSL-ZJUUUORDSA-N 271.361 0.625 0 40 CCAB CCS(=O)(=O)N1CCc2ncnc(OC)c2CC1 96255589 KRRKVUUIGJKFJL-UHFFFAOYSA-N 271.342 0.236 0 40 CCAB CN1C(=O)CO[C@@H]2CN(C(=O)C3CCCC3)C[C@H]21 96246277 DDMQDWDFCKBSLH-GHMZBOCLSA-N 252.314 0.245 0 40 CCAB C[C@@](Br)([C@@H](O)C1CC1)S(C)(=O)=O 96521323 KXIKRTIOZJQRJV-BQBZGAKWSA-N 257.149 0.913 0 40 CCAB CN(Cc1ccccn1)C(=O)C[C@H]1CNCc2ccnn21 248089795 FFXAMWQPGFMCJR-AWEZNQCLSA-N 285.351 0.971 0 40 CCAB CNC(=O)c1cnn2c([C@@H]3CCCNC3)ccnc12 257261897 LJFVFHRDVSSTJG-SECBINFHSA-N 259.313 0.556 0 40 CCAB Cc1cc(C(=O)N2CC[C@H](c3ccn[nH]3)C2)nc(O)n1 257284542 PDBZHVTUSWQQIJ-VIFPVBQESA-N 273.296 0.843 0 40 CCAB Cc1ocnc1C(=O)N1CCO[C@@H](c2nccnc2N)C1 257242270 IBSXQBPZALYUJJ-SECBINFHSA-N 289.295 0.569 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2cccnn2)[C@H]1O 257285919 PJLBSGZXFFONQW-FBIMIBRVSA-N 251.286 0.135 0 40 CCAB O=C1CO[C@H]2CN(C(=O)c3ccsc3)C[C@@H]2N1 257294582 QUTDIMBXXQEARZ-IUCAKERBSA-N 252.295 0.088 0 40 CCAB COCC(=O)NC[C@H]1CCC2(CN(C(=O)C(C)C)C2)OC1 575403170 FAUBCKXRTPTYCM-GFCCVEGCSA-N 298.383 0.413 0 40 CCAB CC(C)C(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 575402532 BPTRLNXAQBUQNS-GFCCVEGCSA-N 276.340 0.701 0 40 CCAB C[C@H](c1cccs1)N(C)C(=O)Cn1cnnn1 53313634 XUWBOHVAQPYLQC-MRVPVSSYSA-N 251.315 0.954 0 40 CCAB Cc1noc(C)c1Cn1c(-c2ncccn2)noc1=O 69529154 IAYSABFLRNGDOB-UHFFFAOYSA-N 273.252 0.946 0 40 CCAB CCOC(=O)CCCS(=O)(=O)N[C@H](C)CCCO 89983688 VRHNGGAVRVNFLC-SNVBAGLBSA-N 281.374 0.410 0 40 CCAB CN(C)CCCNC(=O)CCS(=O)(=O)c1ccccc1 2809756 VJPKRNOMEAATBU-UHFFFAOYSA-N 298.408 0.918 0 40 CCAB COc1ccc(C(=O)N2CC3(CC(=O)N(C)O3)C2)cc1 1549161675 IZVIZPRZYYZHOF-UHFFFAOYSA-N 276.292 0.684 0 40 CCAB Cc1ccc(-n2nnc(C(=O)NCC(=O)O)c2C)cc1 11730484 RQSIURBWKXPWGU-UHFFFAOYSA-N 274.280 0.699 0 40 CCAB Cn1nc(C2CC2)cc1CS(=O)(=O)CC(=O)O 12398844 VAWMENMVVCNCAO-UHFFFAOYSA-N 258.299 0.297 0 40 CCAB Nc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 19396378 YPPOXXSBHLYAQX-JTQLQIEISA-N 254.311 0.186 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(O)cc1 3851302 PLPBLVNPQQLOAN-RHYQMDGZSA-N 275.260 0.985 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccccc1 35178092 XYQQPBFPXGTMHK-GFCCVEGCSA-N 290.319 0.580 0 40 CCAB Cc1c(NCS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C 1847740 VRESBCAKEFFDQB-UHFFFAOYSA-N 297.336 0.742 0 40 CCAB in-vitro Cn1cnnc1CN1CCN(Cc2ccccc2)C(=O)C1 1889104445 YTIPLGOJCUXKJJ-UHFFFAOYSA-N 285.351 0.660 0 40 CCAB O=C(NC[C@@H]1CCCO1)C1CCN(c2ncccn2)CC1 26722216 OAHHUIDAFSLGDT-ZDUSSCGKSA-N 290.367 0.988 0 40 CCAB CS[C@H](CO)[C@H](C)NC(=O)[C@H]1CCCN(C)C1 252486560 LLLCCAMDOWWHLW-GARJFASQSA-N 260.403 0.557 0 40 CCAB N[C@H]1COC[C@@H]1Oc1ccc(Br)cn1 585654166 DTOOCFQPKZACAD-YUMQZZPRSA-N 259.103 0.949 0 40 CCAB Nc1nc(Cl)c2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1 34206538 BZICGWWJWKJNCN-XLPZGREQSA-N 284.703 0.308 0 40 CCAB CC1CCN(S(=O)(=O)NC[C@H]2CCCO2)CC1 40494342 IWSRVJGNFJWPTH-LLVKDONJSA-N 262.375 0.732 0 40 CCAB CNC(=O)c1cccc(OCc2nnnn2C2CC2)c1 40520291 AGYRRXRVUZKFLD-UHFFFAOYSA-N 273.296 0.947 0 40 CCAB Cc1nc2c(cnn2-c2ccccc2)c(=O)n1CC(N)=O 113750 ZVCFGKHYZMYVSC-UHFFFAOYSA-N 283.291 0.376 0 40 CCAB COc1cccc2c1NC(=O)C(OC)(OC)C2=O 343986 YMEZPVUERPNGST-UHFFFAOYSA-N 251.238 0.819 0 40 CCAB CCOC(=O)C(=CNc1nncs1)C(=O)OCC 2549645 DLTBYOICXHOZHH-UHFFFAOYSA-N 271.298 0.960 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1ccc(O)cc1 32087643 YWNMSNFBUHTAOO-UHFFFAOYSA-N 265.313 0.399 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccc3c(c2)OCO3)N1 2650341 YRCSWHRQGIPMTR-SECBINFHSA-N 262.265 0.310 0 40 CCAB O=C(O)[C@H]1[C@@H]2C(=O)N(c3nccs3)C[C@]23C=C[C@H]1O3 6645463 KGBDEFWFIYRKEU-BMYQGPEFSA-N 278.289 0.514 0 40 CCAB NC(=O)COc1ccc(NC(=O)c2cccc[n+]2[O-])cc1 52361783 NKIOQCPXJTVDQM-UHFFFAOYSA-N 287.275 0.436 0 40 CCAB Cn1ncc(Cl)c1C(=O)N1CCN2CCC[C@H]2C1 2767639 IXWHZPUVYZZZKF-VIFPVBQESA-N 268.748 0.994 0 40 CCAB O=C(NC1CCCCC1)N[C@@H]1C=CS(=O)(=O)C1 9306037 KDPUYIQLEFKLQY-SNVBAGLBSA-N 258.343 0.929 0 40 CCAB CC(C)OCCCN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 101037547 BLTYHKOYVOKCHR-FUTJPDQTSA-N 295.335 0.668 0 40 CCAB O=[N+]([O-])N[n+]1cnn(Cc2ccc(Cl)cc2)c1 12374483 BVFMWMPWRMXMPK-UHFFFAOYSA-N 254.657 0.608 0 40 CCAB CC(=O)N[C@@H](C(=O)N[C@@H](C)Cn1ccnc1)C(C)C 42510863 GIZHGWMJLCIIMM-CMPLNLGQSA-N 266.345 0.549 0 40 CCAB CCN(CC)C[C@@H](CP(=O)(O)O)P(=O)(O)O 3117575 WMSYKJURZITNIY-ZETCQYMHSA-N 275.178 0.052 0 40 CCAB CNC(=O)c1ccc(Nc2ccc3nnnn3n2)cc1 12510596 SEDJVUNPUOYLTH-UHFFFAOYSA-N 269.268 0.623 0 40 CCAB C[C@@H](C(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1)n1ccnc1 107057674 UDJKTZWZCAKUHU-RDBSUJKOSA-N 292.383 0.623 0 40 CCAB COc1ccc(Cc2n[nH]c(=S)n(N)c2=O)cc1 100123609 QLZDNQGMVXBSOY-UHFFFAOYSA-N 264.310 0.614 0 40 CCAB C[C@@H]1Cc2cc(C=C3C(=O)NC(=O)NC3=O)ccc2O1 10298653 YWAZVFNWVVXALE-SSDOTTSWSA-N 272.260 0.759 0 40 CCAB C[C@H]1CCC[C@H](NC(=O)CCNS(C)(=O)=O)C1 58210324 FDCHFRZKXSEXHG-UWVGGRQHSA-N 262.375 0.621 0 40 CCAB COCCCNC(=O)Cn1c(-c2ccccn2)noc1=O 58281922 JNXMCIHKIONINO-UHFFFAOYSA-N 292.295 0.051 0 40 CCAB O=C(NCc1cc[nH]n1)NC[C@H](O)c1ccccc1 48272915 FRWKIDKVOLMHKY-LBPRGKRZSA-N 260.297 0.943 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)NCc2cc[nH]n2)C1 48331399 FIYLDLSVJDJBPF-CYBMUJFWSA-N 295.387 0.566 0 40 CCAB COc1cc(C(=O)OCC(N)=O)ccc1OC(F)F 3489777 UOUBGEFHVLBZTE-UHFFFAOYSA-N 275.207 0.939 0 40 CCAB CC1(C)OC[C@H]([C@@H]2OC(=O)[C@H]3OC(C)(C)O[C@@H]32)O1 4127516 OFZPAXSEAVOAKB-XAVMHZPKSA-N 258.270 0.583 0 40 CCAB CCOCC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69952094 NFHFQSRWVSLXQD-LBPRGKRZSA-N 272.389 0.574 0 40 CCAB CCn1cc(S(=O)(=O)N2CCSCC2)cn1 66911483 DESZSWLGTDDBNJ-UHFFFAOYSA-N 261.372 0.641 0 40 CCAB CC1=C(C(N)=O)[C@H](c2cn(C)nc2C)NC(=S)N1 6921573 GMOBWBUEIOTRTP-VIFPVBQESA-N 265.342 0.007 0 40 CCAB CNC(=O)NC(=O)Cn1cnc2ccc(Cl)cc2c1=O 7440860 LHPKEQFCILNLNO-UHFFFAOYSA-N 294.698 0.506 0 40 CCAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(C)=O 7667738 VJICEDYZHOHGPX-UHFFFAOYSA-N 272.326 0.904 0 40 CCAB CC(=O)NCCNS(=O)(=O)c1cc(C)ccc1C 16085136 JHOLKBBLLBEUCK-UHFFFAOYSA-N 270.354 0.718 0 40 CCAB Cc1cc(N[C@@H]2CCN(C)C2=O)c(C(N)=O)cc1F 81159313 QBLZEFAGUVPTQE-SNVBAGLBSA-N 265.288 0.876 0 40 CCAB CN(CC(=O)Nc1ccc(F)c(F)c1F)S(C)(=O)=O 22606744 FKVHTRKUYDGVTE-UHFFFAOYSA-N 296.270 0.934 0 40 CCAB CCc1noc([C@@H](C)N2CCO[C@H](Cn3cncn3)C2)n1 71876570 GMOYGCVALXVSQX-MNOVXSKESA-N 292.343 0.686 0 40 CCAB CN(C)c1nccc(NCC2(C(N)=O)CCOCC2)n1 77220322 ASLXVIJUENROOV-UHFFFAOYSA-N 279.344 0.237 0 40 CCAB COc1ccc(-c2noc(=O)n2CC(N)=O)cc1OC 60364611 VJKARFZXLAZFJL-UHFFFAOYSA-N 279.252 0.006 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)NCc2ccco2)CC1 95442622 UWQNHFHLIBSTHW-GFCCVEGCSA-N 281.356 0.878 0 40 CCAB COCCN(C1CC1)S(=O)(=O)c1cccnc1 95948786 JDBUFYWYWUMWDF-UHFFFAOYSA-N 256.327 0.881 0 40 CCAB CCOCCS(=O)(=O)NCC1(CO)CCCCC1 95972946 QBSKDXWULIJXQK-UHFFFAOYSA-N 279.402 0.885 0 40 CCAB CSc1nc(C(=O)N[C@H](C)C(N)=O)c2ccccn12 95955308 KUFUXUOADSWSGG-SSDOTTSWSA-N 278.337 0.660 0 40 CCAB COCCN(CC(=O)N(C)C)c1nccc(C)n1 89701904 SOXOIAUQSZQHMH-UHFFFAOYSA-N 252.318 0.326 0 40 CCAB CC(C)(C)OC(=O)NCCCn1cc(C(=O)O)nn1 35325548 MMRUFURNFSJYFP-UHFFFAOYSA-N 270.289 0.891 0 40 CCAB Cc1nc([C@@H]2CCCN(C(=O)c3cnccn3)C2)cc(=O)[nH]1 72363951 MEGAJRMMJFUZQS-LLVKDONJSA-N 299.334 0.888 0 40 CCAB COCCN1C[C@H]2CN(Cc3nccs3)CCN2C1=O 77266991 LVRUHBWUGGDOLH-LLVKDONJSA-N 296.396 0.711 0 40 CCAB biogenic,in-vitro C[C@H]1CCCN(C(=O)[C@@H]2CSCCC(=O)N2)C1 75171055 ZTSYJJSRSLVEHN-UWVGGRQHSA-N 256.371 0.867 0 40 CCAB COCC(=O)N1Cc2ccccc2OC[C@H]1CN(C)C 72394822 ZWXPRLSZVHOKAR-CYBMUJFWSA-N 278.352 0.984 0 40 CCAB CCN(CC1CCN(C(=O)[C@H](C)N)CC1)C(C)=O 79417655 OJUSYLLHSOOQJG-JTQLQIEISA-N 255.362 0.441 0 40 CCAB COC(=O)[C@@H](NCc1ccc(F)cc1F)[C@@H](C)O 191966706 RHSJPHQVLJFTMC-HQJQHLMTSA-N 259.252 0.977 0 40 CCAB CN(Cc1ccccn1)C(=O)[C@H]1C[C@H]2NCC[C@H]2O1 96056707 BCZIUCRLNGMHTH-JHJVBQTASA-N 261.325 0.559 0 40 CCAB C[C@H](c1c(F)cccc1F)S(=O)(=O)C[C@H](O)CO 96455449 ZCYWGJGMNVMULD-HTQZYQBOSA-N 280.292 0.794 0 40 CCAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](C(=O)O)C1 96517437 VUOYIEKILHHPTK-JTQLQIEISA-N 265.313 0.892 0 40 CCAB O=C(CCc1ccsc1)NC[C@@]1(O)CCOC1 95438469 LRJNXUHETJFVFI-LBPRGKRZSA-N 255.339 0.948 0 40 CCAB O=C(c1ccsc1)N1C[C@@H]2CCN(CCO)C(=O)[C@H]2C1 96081984 XOLMZNWFQQCAKZ-JQWIXIFHSA-N 294.376 0.661 0 40 CCAB CN1CC2(C1)OCC[C@H]2CCNC(=O)c1ccnn1C 248086834 SRPJZIIAHCZITM-LLVKDONJSA-N 278.356 0.261 0 40 CCAB COC[C@H]1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2 248128545 MMKCXICCYZEFCJ-GFCCVEGCSA-N 299.396 0.056 0 40 CCAB COCCN1C[C@H]2O[C@H](C[C@H]2C(=O)NCC2CC2)C1 247905285 WYFWUKGRXBBBBH-JHJVBQTASA-N 268.357 0.248 0 40 CCAB Nc1nccnc1[C@@H]1CN(C(=O)c2ncccn2)CCO1 257316973 VHTJYMUHQGQXRM-VIFPVBQESA-N 286.295 0.063 0 40 CCAB Cn1cnc(C(=O)N[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]2O)c1 257257692 KQSZBCIFEGKDLS-MRVWCRGKSA-N 292.383 0.528 0 40 CCAB CN1CCN(C(=O)CCc2ccc(F)cc2)C[C@H]1C(N)=O 257336887 YQLINEPRNTVLJK-ZDUSSCGKSA-N 293.342 0.386 0 40 CCAB CCN1CC[C@H]2[C@@H](C1)OCCN2S(=O)(=O)C1CC1 252485398 GTXMWJVXHKIYMF-NWDGAFQWSA-N 274.386 0.274 0 40 CCAB C[C@@H](NS(=O)(=O)C[C@@H]1CCCC1(F)F)C(=O)O 263187424 MDUHCDLJZYZQEZ-RQJHMYQMSA-N 271.285 0.814 0 40 CCAB C[C@H]1CCC[C@H](C)N1C(=O)C1=CCN(S(C)(=O)=O)C1 19496034 BJSRIDCZOXNTSP-QWRGUYRKSA-N 286.397 0.978 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)C(C)C)Cc2ccnn21 575406786 TUHUJJLOTIZPHG-LLVKDONJSA-N 264.329 0.559 0 40 CCAB CO[C@H]1CCOC2(C1)CN(C(=O)[C@@H]1CCOC1)C2 575405482 STNUZAIEUCUMPI-MNOVXSKESA-N 255.314 0.429 0 40 CCAB O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1cccc(F)c1F 585284970 KTEJJIUPCKRHJN-XXFPWJFMSA-N 287.262 0.063 0 40 CCAB CNC(=O)[C@@H]1CCC[C@H]1N=c1cc[nH]cc1C(=O)OC 585142473 XBUUZIACDMAVDT-MWLCHTKSSA-N 277.324 0.617 0 40 CCAB Cc1cc(CN(C)S(=O)(=O)N(C)C(C)C)no1 44937383 CZKOZTVBIYTMSU-UHFFFAOYSA-N 261.347 1.000 0 40 CCAB CN1OC2(CC1=O)CN(Cc1cnc3ccccn13)C2 1549167850 RUNCVPMOABVDCJ-UHFFFAOYSA-N 272.308 0.682 0 40 CCAB COc1cc(O)c2c(c1)C1=C[C@H](O)[C@H](O)C[C@@]1(C)OC2=O 14417435 MMHTXEATDNFMMY-JVLSTEMRSA-N 292.287 0.839 0 40 CCAB biogenic,in-vitro C[C@H](N)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C 19079623 LNFWOOWZEZOFFP-WCQYABFASA-N 277.368 0.685 0 40 CCAB O=C(O)CC[C@H](NC[C@@H](O)COc1ccccc1)C(=O)O 5604085 HDJZTXKMGAZXGD-PWSUYJOCSA-N 297.307 0.334 0 40 CCAB CCOC(=O)C1CCN(c2nnc(N)s2)CC1 6919168 CQUAOCYSHLFKNJ-UHFFFAOYSA-N 256.331 0.900 0 40 CCAB Cc1ccnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1889095472 JPJJGZYQEAZUBI-GFCCVEGCSA-N 276.340 0.613 0 40 CCAB O=C(NCCn1ncccc1=O)NC1CCCCC1 23137102 YXGOBIXNKGTNRI-UHFFFAOYSA-N 264.329 0.875 0 40 CCAB COCc1cnc2n1CCN(C(=O)c1ncn(C)n1)[C@H]2C 1565555194 VTNBVMGVRINCRI-VIFPVBQESA-N 290.327 0.375 0 40 CCAB Cc1ncnc(C(=O)N2CC3(CCN(C)C3)C2)c1C 1565551802 SGSPSYCKDMTLIR-UHFFFAOYSA-N 260.341 0.871 0 40 CCAB COC(=O)[C@H](C)n1cnc2c(nnn2-c2ccccc2)c1=O 4266735 PQTNFJLARFDZGI-VIFPVBQESA-N 299.290 0.711 0 40 CCAB Cc1cc(=O)n(CC(=O)NCCc2ccccc2)cn1 36703763 DAIGUSUESKWLAH-UHFFFAOYSA-N 271.320 0.911 0 40 CCAB COC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)c1snnc1C 217601432 SSINHYFIALYGKB-SFYZADRCSA-N 285.325 0.249 0 40 CCAB CN(C(=O)c1ccccn1)[C@H]1CCS(=O)(=O)C1 40467413 KWTWFKRBWUIPCI-VIFPVBQESA-N 254.311 0.341 0 40 CCAB C[C@@]1(NC(=O)/C=C/c2ccco2)CCS(=O)(=O)C1 40460731 GSVRVUVMMIUVTP-ZYOFXKKJSA-N 269.322 0.986 0 40 CCAB CNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCO2)cc1 40498970 FVUGUBWCKZSQDO-GFCCVEGCSA-N 298.364 0.390 0 40 CCAB O=C(O)Cn1cc(NC(=O)[C@@H]2CCCCO2)cn1 50959522 BONSAYXEOWLPCM-VIFPVBQESA-N 253.258 0.475 0 40 CCAB C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O 45762538 LNSVSZKEXKZIDS-MRVPVSSYSA-N 285.321 0.829 0 40 CCAB CCOC(=S)SCCC1(C)C(=O)NC(=O)NC1=O 1752137 YEXVOZSCUPGLSN-UHFFFAOYSA-N 290.366 0.803 0 40 CCAB C[C@H]1CN(C(=O)c2csc(CCN)n2)C[C@@H](C)O1 90945276 RJZYKXSBRGPIMF-DTORHVGOSA-N 269.370 0.894 0 40 CCAB Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1-c1ccccc1 367872 UZIMMJMXSWGJRN-UHFFFAOYSA-N 295.302 0.974 0 40 CCAB O=c1c(Cl)c(Cl)cnn1[C@@H]1CCS(=O)(=O)C1 4218262 OMIAKVZCMUVOLP-RXMQYKEDSA-N 283.136 0.910 0 40 CCAB CCOC(=O)c1ccc(N2CCN(CCO)CC2)c(N)c1 41079608 LSVDFVQSWIIZDZ-UHFFFAOYSA-N 293.367 0.560 0 40 CCAB CC[C@H](C)[C@H](NS(=O)(=O)c1cccnc1)C(N)=O 72002419 GUEFQJYKZGJCRI-WPRPVWTQSA-N 271.342 0.260 0 40 CCAB CN1CCN([C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1 101274049 CRAZTZTYJLLKHL-CYBMUJFWSA-N 291.326 0.705 0 40 CCAB CC[C@@H](C)NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 9995888 VADRAIUWEQGHBS-SECBINFHSA-N 275.308 0.605 0 40 CCAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCO2)CC1 2735150 BMLVZDFWNXEMQS-LLVKDONJSA-N 255.314 0.967 0 40 CCAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N[C@H](C)CC)C1 106054082 HBDGZQBQDHLFDO-GHMZBOCLSA-N 292.401 0.894 0 40 CCAB O=C(NCC1CCC1)c1cnc2n(c1=O)CCS2 26141238 WWDHYYJVJDISSC-UHFFFAOYSA-N 265.338 0.879 0 40 CCAB OC[C@H](O)CSc1nc2c3ccccc3ncn2n1 58158964 MDOQWCVUFXSZCD-QMMMGPOBSA-N 276.321 0.723 0 40 CCAB COc1cccc(S(=O)(=O)CCN2CCC(O)CC2)c1 58393650 LMLBMQIKVREREM-UHFFFAOYSA-N 299.392 0.926 0 40 CCAB CNC(=O)CN1CCC[C@@H](c2nnc3n2CCCCC3)C1 58918868 QMCXWKIKEQDWMN-GFCCVEGCSA-N 291.399 0.930 0 40 CCAB Cc1ccc(C(=O)C[C@H](NCCO)C(=O)O)cc1 2438890 QWBYXFZCPRNGMK-NSHDSACASA-N 251.282 0.603 0 40 CCAB CCNC(=O)c1ccc(S(=O)(=O)NOC)cc1 48191009 VVTJHUWJSOMBON-UHFFFAOYSA-N 258.299 0.276 0 40 CCAB O=C(CN1CCN(CCO)CC1)N(C1CCCC1)C1CC1 69744579 WSHXHEGLERNKBH-UHFFFAOYSA-N 295.427 0.530 0 40 CCAB Cn1cnnc1SCC(=O)NC(=O)NC1CCCC1 3396592 LCCZPDQBPYWZRX-UHFFFAOYSA-N 283.357 0.676 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)Nc1ccc(=O)n(C)c1 48746058 DIUJFIJZRSTHLF-UHFFFAOYSA-N 274.324 0.917 0 40 CCAB Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCN(C)C 13027529 SWDKFZTUAYNQSD-UHFFFAOYSA-N 286.353 0.533 0 40 CCAB COC(=O)/C(=C\Nc1nncs1)n1cncn1 13396038 FPIQNMVAPLXANJ-QHHAFSJGSA-N 252.259 0.213 0 40 CCAB Cc1cnn([C@H](C)[C@H](C)N[C@@H](C)C(=O)N2CCOCC2)c1 69489290 DMWLJFGBDHAPBA-MELADBBJSA-N 294.399 0.978 0 40 CCAB CN(Cc1ccccc1)C[C@H](O)CN1CCOCC1 65575304 GKLWMMZWPBGEAT-HNNXBMFYSA-N 264.369 0.812 0 40 CCAB Cn1ncc2c(N3CCN(C(=O)C4CC4)CC3)ncnc21 14219547 SXLHSZHUQAVCKL-UHFFFAOYSA-N 286.339 0.422 0 40 CCAB O=C(COc1ccc2ccc(=O)oc2c1)Nc1nc[nH]n1 9486197 YLKFMQWHGCZDHS-UHFFFAOYSA-N 286.247 0.929 0 40 CCAB biogenic CCC[C@@](C)(CO)NC(=O)NCc1nncn1CC 72312635 FUSNMUHABMPNLE-LBPRGKRZSA-N 269.349 0.648 0 40 CCAB C[C@@H](CNC(=O)c1noc2c1CCCC2)c1nnn[nH]1 97377517 AJKYCYAUQLMMDP-ZETCQYMHSA-N 276.300 0.600 0 40 CCAB COCCN1[C@@H](C)CN(C(=O)CN(C)C2CC2)C[C@H]1C 84705680 QGKOVLKXRFPHFN-BETUJISGSA-N 283.416 0.648 0 40 CCAB CC(C)N(C)Cc1cc(=O)n2c(n1)CNCCC2 306141397 VULHUXDAJYUOQW-UHFFFAOYSA-N 250.346 0.577 0 40 CCAB C[C@H](N)C(=O)N1CC[C@@H](N(C)C(=O)OC(C)(C)C)C1 79409523 BNKZLILNRMCUAU-VHSXEESVSA-N 271.361 0.801 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](CO)[C@@H]1c1ccc2c(c1)OCO2 218147797 HDPKGKXOHBVRTA-XDTLVQLUSA-N 284.333 0.924 0 40 CCAB O=C1O[C@@H]2C[C@H]1N(C(=O)Cc1noc3ccccc13)C2 75162221 TVWDBUSPRDOEFM-LDYMZIIASA-N 272.260 0.897 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)COC 218088492 UXERZTVVPOBAJZ-IHRRRGAJSA-N 299.392 0.940 0 40 CCAB CC(C)NC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 40285204 OPJKLUHRIURNNN-UHFFFAOYSA-N 291.307 0.505 0 40 CCAB COc1cc([C@H]2CNC(=O)[C@H]2C(=O)O)cc(OC)c1OC 40449426 YJBQRZSWQQWJKN-KCJUWKMLSA-N 295.291 0.627 0 40 CCAB COc1cc(C(=O)Nc2nc(CC(N)=O)cs2)ncn1 225529857 MGIJIDVIPRRQJO-UHFFFAOYSA-N 293.308 0.222 0 40 CCAB CNC(=O)Cc1noc(C(=O)NCCc2ccccc2)n1 44890910 QDUPDHSVPVPVGR-UHFFFAOYSA-N 288.307 0.331 0 40 CCAB O=C(O)c1csc(NCCN2CCOCC2)n1 40447941 GIQRSRFRGDGSHK-UHFFFAOYSA-N 257.315 0.585 0 40 CCAB Cc1ccc(NCCCNC(=O)[C@H]2CCC(=O)N2)nc1 85383073 GWXWUPWLXIHFLL-LLVKDONJSA-N 276.340 0.587 0 40 CCAB Cc1noc(C)c1CC(=O)Nc1ccn(CC(N)=O)n1 95954127 URALOIMCIMWSEU-UHFFFAOYSA-N 277.284 0.154 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NC3CCCC3)C[C@H]1O2 96083569 DHUNPKORLXQCCQ-GRYCIOLGSA-N 281.356 0.474 0 40 CCAB CCS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(C)C2)O1 96207375 MWOPEVRILLJJRJ-NWDGAFQWSA-N 276.402 0.569 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)c3cocn3)C[C@@H]2C1 96107973 HODUOASSCACNCB-CMPLNLGQSA-N 265.313 0.467 0 40 CCAB O=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1CNC[C@@H]12 96261703 BTUGHCGJYKKTGX-TYNCELHUSA-N 255.321 0.931 0 40 CCAB CN(CCc1ccccc1)CCS(=O)(=O)CCC(N)=O 49236539 LEHUMWAFZYVSJV-UHFFFAOYSA-N 298.408 0.451 0 40 CCAB CO[C@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 96200619 MYFBREUCLLNPHD-STQMWFEESA-N 280.372 0.140 0 40 CCAB O=C(Cn1cnnn1)NC[C@]1(O)CCCc2ccccc21 96427009 FKQGZZYXXORNFN-CQSZACIVSA-N 287.323 0.013 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)Cc2cccs2)CC[C@@H]1O 257269453 MPYRQLXFSAVNCT-STQMWFEESA-N 296.392 0.779 0 40 CCAB O=C(CC1CC1)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 575403065 CMKFLQDEAHTJJE-MGPQQGTHSA-N 292.379 0.882 0 40 CCAB CCCC(=O)N1Cc2ccnn2[C@H](CC(=O)NC)C1 575404853 DVSGSRHERQSLSG-LLVKDONJSA-N 264.329 0.703 0 40 CCAB O=C(c1ccncc1)N1CCN(S(=O)(=O)C2CC2)CC1 44227364 OQZXDESLXMUVRR-UHFFFAOYSA-N 295.364 0.332 0 40 CCAB CCc1nnsc1C(=O)N[C@@H]1CC(=O)N(C)C1 58180486 QNSBSFQLSPSACX-ZCFIWIBFSA-N 254.315 0.061 0 40 CCAB Cc1noc(C)c1CCC(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468478 SCJPOMKPFMVDKK-NTZNESFSSA-N 282.340 0.472 0 40 CCAB Cc1cccc(OCC(=O)N[C@@H]2CCC(=O)NC2=O)c1 89752723 DCCTUMVQPDTNSW-LLVKDONJSA-N 276.292 0.295 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3nccs3)[C@H]2C1 12175464 OAEKVIRRDOZMIG-RITPCOANSA-N 275.380 0.003 0 40 CCAB O=S(=O)(Oc1ccc(O)nn1)c1ccccc1 17021592 AIPDCPMXCWRNRS-UHFFFAOYSA-N 252.251 0.950 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)O1 1591789 KEJGAYKWRDILTF-MBXMOIHESA-N 260.286 0.375 0 40 CCAB COc1ccc([C@@]2(C(OC)OC)NC(=O)N(C)C2=O)cc1 1690532 DTDSZZOZTDQJAN-CQSZACIVSA-N 294.307 0.691 0 40 CCAB CC[C@H](C)NC(=O)c1c(O)nc2ccccn2c1=O 9830195 BBMIZPWWTMREPS-QMMMGPOBSA-N 261.281 0.928 0 40 CCAB Cc1ccc(NC(=O)C[C@@H](C(=O)O)N2CCNCC2)cc1 22592304 KQGVVQATVNYIMC-ZDUSSCGKSA-N 291.351 0.682 0 40 CCAB CC(C)(C)[C@H]1CNC(=O)[C@@H]1C(=O)N=c1cc[nH]cc1 585149832 RAKAQYJQYPDEBH-WDEREUQCSA-N 261.325 0.850 0 40 CCAB CCN1C[C@@H]2CN(C(=O)C3CC(C)C3)C[C@@H]2C1=O 1565551832 SSGVZAMFJZZAQL-HCWSGVFWSA-N 250.342 0.969 0 40 CCAB CN(C)Cc1noc2c1C[C@@H](NS(C)(=O)=O)CC2 2055734688 LPTKMYRQVVOIKF-QMMMGPOBSA-N 273.358 0.143 0 40 CCAB CC(=O)N1CCC2(CC1)C[C@H](N1CCOCC1)CO2 2055837479 JWPXJXASIOLGNQ-ZDUSSCGKSA-N 268.357 0.489 0 40 CCAB O=c1[nH]c2ccsc2c(=O)n1C[C@H]1CCCO1 45950096 CGCGPXYCQRCDJK-SSDOTTSWSA-N 252.295 0.930 0 40 CCAB Cc1c(CC(=O)NC[C@H](C)O)c(=O)oc2cc(O)ccc12 12895638 DXNNTUQHYQEUHX-QMMMGPOBSA-N 291.303 0.847 0 40 CCAB biogenic CS(=O)(=O)Nc1cccc(C(=O)N2CCC2)c1 30019259 GDMJHONOMXVMKD-UHFFFAOYSA-N 254.311 0.904 0 40 CCAB CCOC(=O)NCCC(=O)N(C)Cc1cnn(C)c1 31272058 MBVVFKZCFBOAIP-UHFFFAOYSA-N 268.317 0.515 0 40 CCAB CCOC(=O)N1CCN(C[C@H](O)C(F)(F)F)CC1 20405132 UTMLEEZWYTYXOD-QMMMGPOBSA-N 270.251 0.684 0 40 CCAB CN(C)S(=O)(=O)NCCc1ncc2ccccn12 31773148 BEBWDUPSPMNWOA-UHFFFAOYSA-N 268.342 0.273 0 40 CCAB CNC(=O)[C@@H](C)S(=O)(=O)Cc1ccccc1F 40528432 ZKXSLACKOKAUDI-MRVPVSSYSA-N 259.302 0.875 0 40 CCAB CCCN1CCC(NS(=O)(=O)c2cnn(C)c2)CC1 46034116 HCIOHIOOXDNWJU-UHFFFAOYSA-N 286.401 0.573 0 40 CCAB Cc1csc(CNC(=O)[C@@H]2CC(=O)N(C)C2)n1 46334753 IVMIHPSQBJIOGZ-MRVPVSSYSA-N 253.327 0.546 0 40 CCAB NC(=O)NC(=O)COC(=O)c1cc2ccccc2cc1O 6122390 DYEALVWBEZLSBY-UHFFFAOYSA-N 288.259 0.897 0 40 CCAB Cn1cccc1C(=O)N[C@@H]1CN(C(N)=O)[C@@H]2CCCO[C@H]12 107204365 CDCLHSSHRZHGCA-CKYFFXLPSA-N 292.339 0.065 0 40 CCAB Cc1noc(C)c1CC(=O)N1CC[C@H](C(N)=O)C1 41130699 ADCIILUJJRGVOA-VIFPVBQESA-N 251.286 0.168 0 40 CCAB COc1ccc([C@]2(C)NN=C3NC(=O)C(C)=NN32)cc1 8535852 ASFVVCUZUMTHGD-CYBMUJFWSA-N 273.296 0.550 0 40 CCAB CN1C[C@H](C(=O)NC[C@H]2Cc3ccccc3O2)CC1=O 33118158 ORTRPOUBIBNFOJ-VXGBXAGGSA-N 274.320 0.585 0 40 CCAB CN(C(=O)NCc1ccccn1)[C@@H]1CCS(=O)(=O)C1 53249657 SVXSYGNQMNHZLR-LLVKDONJSA-N 283.353 0.410 0 40 CCAB CC1CCN(C(=O)c2nn(C)cc2C(=O)O)CC1 12357979 PVAHPVBAMFIESV-UHFFFAOYSA-N 251.286 0.990 0 40 CCAB Cc1ccc(CCNC(=O)N[C@@H](C)C(=O)N(C)C)cn1 171836094 COOGBDAUKAUHKL-NSHDSACASA-N 278.356 0.708 0 40 CCAB OCCN1CCN(c2ncnc3cccc(F)c23)CC1 54041629 KICKZKYUBLRFMD-UHFFFAOYSA-N 276.315 0.883 0 40 CCAB Cc1cnc(C(=O)NC[C@H]2CN3CCC[C@H]3CO2)cn1 61650311 YHGMGMOGDZUIBG-RYUDHWBXSA-N 276.340 0.378 0 40 CCAB CN1CCC2(CC1)OC[C@@H]([C@H]1OC(=O)C(O)=C1O)O2 103761709 YDUASSMXZTWWGP-OIBJUYFYSA-N 271.269 0.077 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]2[C@@]52CC=CC[C@]412 104286476 QHLGHZYVJAXKCF-SCECADFESA-N 269.304 0.286 0 40 CCAB C[C@H](CO)N(C)C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 89901466 MMJNAJOZVDHWFX-OCCSQVGLSA-N 290.363 0.874 0 40 CCAB O=C(Nc1ccccc1O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100352308 JPAZEDWWVPYSIR-YFKTTZPYSA-N 275.260 0.985 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CCC[C@H](N)C1 106362863 FBJCMJYRLBRDKD-OUAUKWLOSA-N 253.346 0.241 0 40 CCAB C[C@@H]1CCCCN1c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 1459858 JOTAEOWRISPMGH-MRVPVSSYSA-N 277.328 0.339 0 40 CCAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCC[C@H](C(N)=O)C1 34926420 RHLBCWMZENCYAI-CIUDSAMLSA-N 268.313 0.067 0 40 CCAB CS(=O)(=O)N1CCN(c2cnc3ccccc3n2)CC1 26137685 MHZFWTXPEJBRRC-UHFFFAOYSA-N 292.364 0.711 0 40 CCAB Cn1cc(CCC(=O)N2CCN3CCC[C@@H]3C2)cn1 28246714 UXKSTYFLSXQQER-CYBMUJFWSA-N 262.357 0.659 0 40 CCAB O=C(Nc1cnccn1)[C@@H]1CO[C@@H]2CCNC[C@@H]2C1 306142166 WRSIWFHEOYQDKG-GARJFASQSA-N 262.313 0.430 0 40 CCAB CC(C)CCO[C@H](C)C(=O)N(C)CC(=O)N(C)C 58266124 DVWKGNQBZKRJSF-LLVKDONJSA-N 258.362 0.984 0 40 CCAB CCS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CC1 58392471 LTNALTBYBHAEJR-ZDUSSCGKSA-N 296.392 0.816 0 40 CCAB CCn1nc(C)c(CNC[C@H]2CN(C)CCO2)c1C 69347294 MZLSFIHELSCVCF-ZDUSSCGKSA-N 266.389 0.940 0 40 CCAB Cc1ccccc1C(=O)N1CCC2(CC1)NC(=O)NC2=O 12920470 YOHXFJKLIYLSQY-UHFFFAOYSA-N 287.319 0.809 0 40 CCAB COCCNC(=O)N[C@@H](C)C(=O)NCc1ccccc1 48922338 SQEFBUJCDBKPPQ-NSHDSACASA-N 279.340 0.637 0 40 CCAB O=C(CN1CCC[C@@H]1Cn1cccn1)Nc1nncs1 69771328 FKVGSYQSACOSPW-SNVBAGLBSA-N 292.368 0.838 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(CCc2ccncc2)C1 65611188 RMGIDLLVLDNYDG-CYBMUJFWSA-N 283.397 0.638 0 40 CCAB O=C(NCc1ccncc1)C(=O)NCc1cccnc1 4663130 DTQPODIMJYZHKM-UHFFFAOYSA-N 270.292 0.409 0 40 CCAB CC[C@H]1CN(CC(=O)N2CCCC2)CCN1CCOC 69842209 NSNYDMJYXCGKJI-AWEZNQCLSA-N 283.416 0.651 0 40 CCAB Cc1nn(C)c(C)c1OCC(=O)N[C@@H]1CCCC[C@H]1O 95441395 QBKJELLLDYXBIQ-VXGBXAGGSA-N 281.356 0.835 0 40 CCAB O=C1COc2ccc(C(=O)NCc3c[nH]cn3)cc2N1 88759446 HUPXGEQIOPZSTP-UHFFFAOYSA-N 272.264 0.671 0 40 CCAB CN(C)[C@H](CNC(=O)[C@@H]1CNC(=O)N1)c1ccc(F)cc1 89312185 MISBKXAVMCNXAV-NWDGAFQWSA-N 294.330 0.226 0 40 CCAB Cc1cc(N(C)C)nc(N[C@@H]2CCCCNC2=O)n1 75125667 GAQSKYRVTKCQKN-SNVBAGLBSA-N 263.345 0.932 0 40 CCAB O=C(N[C@H]1CCCn2ncnc21)c1n[nH]c2c1CCC2 75108257 PUJVOYMHPHPJPP-JTQLQIEISA-N 272.312 0.755 0 40 CCAB Cc1nnc(NC(=O)N[C@]2(C)CCS(=O)(=O)C2)s1 178085428 USLQJVSEZFRBNJ-SECBINFHSA-N 290.370 0.545 0 40 CCAB Nn1c(O)nc2c([nH]c3ccc(Cl)cc32)c1=O 408712434 CKXCMNOPRJKKGM-UHFFFAOYSA-N 250.645 0.951 0 40 CCAB Cc1nc(C(=O)N2CC(c3ccnc(N)n3)C2)co1 72386309 JPHJOIUXTUBEKU-UHFFFAOYSA-N 259.269 0.595 0 40 CCAB CC(=O)N1CC(c2nc(C)cc(N3CCC[C@H](O)C3)n2)C1 72365032 KKYNRGHBMUHKBK-ZDUSSCGKSA-N 290.367 0.692 0 40 CCAB COC(=O)CSc1nc(C)c(CC(N)=O)s1 40480360 UMYZUMLYEILVEA-UHFFFAOYSA-N 260.340 0.744 0 40 CCAB COc1ccc2c(c1OC)[C@@H]1CN(C)C[C@@]1(C(=O)O)NC2 225609421 KEULVJXPNSHRRC-ZUZCIYMTSA-N 292.335 0.659 0 40 CCAB Cn1nccc1C(=O)NCC(=O)NC1CCCC1 96192308 LVUJUKPFBVDKLY-UHFFFAOYSA-N 250.302 0.209 0 40 CCAB CCN1C[C@H]2OC[C@H](C(=O)Nc3cccnc3)[C@H]2C1 96215924 ARUJAZCTHIMLGD-FRRDWIJNSA-N 261.325 0.987 0 40 CCAB COC(=O)c1c(CN2CCOCC2)nn2c1CCCC2 98212414 BMQVYWOORUDRFR-UHFFFAOYSA-N 279.340 0.838 0 40 CCAB CC(C)CN1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCOCC2)C1 96253248 RATRTIHHLWVWAM-HZSPNIEDSA-N 282.384 0.591 0 40 CCAB CCc1nccn1CCC(=O)N[C@@H]1CCC[C@@H](OC)[C@@H]1O 257257091 KOBJBCIUZUCIGE-LALPHHSUSA-N 295.383 0.880 0 40 CCAB CO[C@@H]1CN(C(=O)c2cnc(C)cn2)Cc2ccnn2C1 253601056 IFVJJCGNWNZQOY-GFCCVEGCSA-N 287.323 0.653 0 40 CCAB CCOc1cc(C(=O)NCCn2ccnc2C)ncn1 253406924 VGLZIODJMBADDC-UHFFFAOYSA-N 275.312 0.810 0 40 CCAB O=C(c1ncccn1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257320982 VZPKAUNGENDZAU-GWCFXTLKSA-N 263.297 0.233 0 40 CCAB OCCOCCNC[C@H]1COC2(CCCCC2)O1 255188575 KLMBQNSEWMHXOC-LBPRGKRZSA-N 259.346 0.661 0 40 CCAB O=C(c1ncc[nH]1)N1CC[C@H](O)[C@]2(CCCO2)C1 257339092 ZAEIBWVBGRFGGC-CABZTGNLSA-N 251.286 0.166 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(CO)C(=O)O 252515800 NSYRSKBNEOYAOD-UMNHJUIQSA-N 270.306 0.260 0 40 CCAB NC(=O)c1cc(N2CCC(C(=O)NC3CC3)CC2)ccn1 375086837 BMCVEUBFDTXYIK-UHFFFAOYSA-N 288.351 0.676 0 40 CCAB O=C(NCC(F)(F)F)C1=NO[C@@]2(CCCNC2)C1 96157271 ATGXJCYOBWMEBH-VIFPVBQESA-N 265.235 0.563 0 40 CCAB CCn1nccc1C(=O)N1CC[C@@H](OC)[C@H](CC(N)=O)C1 585277773 PARDHLDSNVXYPU-ZYHUDNBSSA-N 294.355 0.256 0 40 CCAB CC(C)(CN[C@@H](C(N)=O)c1ccccc1)S(C)(=O)=O 95408401 VXGSORGEQFECJP-LLVKDONJSA-N 284.381 0.626 0 40 CCAB CCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 256102320 ATFNYTMEOCLMPS-ROHXPCBUSA-N 280.386 0.100 0 40 CCAB in-vitro CO[C@@H]1CNC[C@H]1NC(=O)c1ccc2c(c1)ncn2C 1548449097 RSMNNKFYQVRELG-DGCLKSJQSA-N 274.324 0.290 0 40 CCAB COC(=O)[C@H](C)n1cnnc1S[C@H](C)C(=O)OC 16322481 NEFVUMRZJGBMDO-NKWVEPMBSA-N 273.314 0.666 0 40 CCAB C[C@@H]1C[C@@](C)(O)C[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O 4791847 NFDQYBUVHVRNNY-ORXWAGORSA-N 297.351 0.156 0 40 CCAB CC(=O)c1ccc(N[C@H]2C[C@@H](O)[C@H](O)CO2)cc1 4478339 SQBWBPBOWMPMLI-JHJVBQTASA-N 251.282 0.769 0 40 CCAB COC(=O)[C@@H]1OC(C)(c2ccccc2)O[C@H]1C(=O)OC 5963811 XFSCUQFGXSPZCK-GHMZBOCLSA-N 280.276 0.989 0 40 CCAB in-vitro CC(=O)OCC1(CC(=O)N2CCOCC2)CCNCC1 643586415 UZUWOPGRLSGWKA-UHFFFAOYSA-N 284.356 0.168 0 40 CCAB c1cnc(N2CCN(C[C@@H]3CCCNC3)CC2)nc1 20072889 QLQTXMNUGLQNPA-CYBMUJFWSA-N 261.373 0.598 0 40 CCAB Cc1ccnc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1 1889098632 AOFLPJKKEBJCKJ-LLVKDONJSA-N 296.396 0.836 0 40 CCAB Cc1cncnc1N1CCN(Cc2nnco2)CC1 1776008486 HRUGAGOSPMPQCE-UHFFFAOYSA-N 260.301 0.490 0 40 CCAB CNC(=O)C(=O)Nc1c(C(N)=O)oc2ccccc12 10254167 NXVPUMDMOWHDRO-UHFFFAOYSA-N 261.237 0.216 0 40 CCAB O=C1NCCN1C(=O)NC[C@H](O)c1cccs1 206715580 DKGFEQCBWQEQRA-ZETCQYMHSA-N 255.299 0.516 0 40 CCAB O=C1NC2=C(C(=O)N(CCCO)C2)[C@H](c2ccccc2)N1 10024732 AEGPCDUXTUTIGF-ZDUSSCGKSA-N 287.319 0.519 0 40 CCAB CN(C)c1ncccc1C(=O)N[C@H]1CCCNC1=O 50634068 BIIRCCMOKQMFPU-JTQLQIEISA-N 262.313 0.156 0 40 CCAB Cc1ccc(CN(C)C(=O)[C@H](C)S(C)(=O)=O)o1 45791727 NEYAGOLCLVATNY-VIFPVBQESA-N 259.327 0.980 0 40 CCAB COc1ccc(N2C(=O)CC(=O)NC2=S)cc1 198493 BEXQTUOZCTYWFF-UHFFFAOYSA-N 250.279 0.833 0 40 CCAB CCOC(=O)C[C@H]1C[C@](CN)(C(=O)OCC)CO1 1601655 LTRDAJATASWHPT-JOYOIKCWSA-N 259.302 0.237 0 40 CCAB COC(=O)[C@]12CCC(=O)[C@@](C(=O)OC)(CCC1=O)C2 100243538 XCLPHZFWUDYFQC-BETUJISGSA-N 268.265 0.421 0 40 CCAB CCONS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 32848076 ATRGWYGRYKYQRZ-UHFFFAOYSA-N 270.310 0.801 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1C1[C@H]3C4C5[C@H]3C2[C@H]5[C@H]41 102845222 FRSICVXYVAHOIH-CYCSOMCKSA-N 279.299 0.648 0 40 CCAB NCc1ccc(OCC(=O)N2CCOCC2)cc1 21961743 GIRJOUXAJUCYFS-UHFFFAOYSA-N 250.298 0.383 0 40 CCAB in-vitro O=C(CCNc1ncnc2[nH]cnc12)NCc1ccccn1 12324366 RCDTWMGNOBTFMM-UHFFFAOYSA-N 297.322 0.866 0 40 CCAB CCn1ccnc1SCC(=O)N[C@@H]1CCCCNC1=O 42155245 YPVNWJOZSOFLED-SNVBAGLBSA-N 296.396 0.780 0 40 CCAB O=C(O)Cc1c[nH]c(=O)n(-c2cccc(Cl)c2)c1=O 20156429 GHRQCIJNMLEVQS-UHFFFAOYSA-N 280.667 0.806 0 40 CCAB Cn1ncc2c1CCC[C@H]2NC(=O)c1ccn(C)c(=O)c1 24994968 WVFFQEUBLYMWKN-GFCCVEGCSA-N 286.335 0.926 0 40 CCAB CS(=O)(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 65248775 WSOZJSQBEMTXJR-LBPRGKRZSA-N 266.322 0.542 0 40 CCAB O=C(Cn1cccn1)N1CCN(Cc2ccccn2)CC1 44890807 YCLAPBLRCGXGFF-UHFFFAOYSA-N 285.351 0.623 0 40 CCAB CCNC(=O)Cn1c(-c2cccs2)noc1=O 58209579 WQLKDQBWYQUIIW-UHFFFAOYSA-N 253.283 0.701 0 40 CCAB COCCN(CC(N)=O)S(=O)(=O)c1cccc(C)c1 58267689 XHEBIULWCXDAMO-UHFFFAOYSA-N 286.353 0.117 0 40 CCAB Cc1occc1C(=O)NN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 2108530 IXLCLBNAMNDOBU-DTIDVZRVSA-N 290.275 0.395 0 40 CCAB CC1CCN(C(=O)CN(CC(N)=O)C(C)C)CC1 12770498 KIGHGXDDBULAKD-UHFFFAOYSA-N 255.362 0.441 0 40 CCAB Nc1nccnc1C(=O)NCCCOC[C@@H]1CCCO1 65566259 SKAYYJVXOXVUPG-JTQLQIEISA-N 280.328 0.374 0 40 CCAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NC2CC2)cc1 408610018 UHZAFLICZLUBJP-VIFPVBQESA-N 298.364 0.641 0 40 CCAB O=C(CN1CCNCC1)NCCc1c[nH]c2ccccc12 23292095 FQYNBWNBZWKVNZ-UHFFFAOYSA-N 286.379 0.732 0 40 CCAB CCO[C@H]1CCCN(C(=O)[C@H](C)S(C)(=O)=O)C1 67522224 QHZPLAZRXBDJTA-UWVGGRQHSA-N 263.359 0.447 0 40 CCAB CCCn1nnnc1CN(C)[C@@H](C)[C@@H](C)S(C)(=O)=O 71904648 UTOJAZZQOMERPZ-VHSXEESVSA-N 289.405 0.337 0 40 CCAB COCCS(=O)(=O)N1C[C@H]2CCCN2C[C@@H]1C 72282412 NVBAYFHCQXTKAV-WDEREUQCSA-N 262.375 0.131 0 40 CCAB CC(C)NC(=O)NC[C@](C)(O)C(=O)OC(C)(C)C 97164765 ANPWFJBMOXVQIN-LBPRGKRZSA-N 260.334 0.787 0 40 CCAB Cc1cnc(C(=O)N[C@H]2CCc3nccn3C2)cn1 97197857 KKIZCTALCWVKDG-JTQLQIEISA-N 257.297 0.726 0 40 CCAB Cc1cc(F)cc(C(=O)N2CCN(C)C[C@H]2CN)c1 97228988 DPBBKXNDINYGRB-CYBMUJFWSA-N 265.332 0.849 0 40 CCAB CCN(C(=O)[C@@H](C)NS(=O)(=O)c1cccs1)[C@H](C)COC 97372001 ZGKWKFDBZRPZEJ-LLVKDONJSA-N 334.463 1.298 0 40 CCAB CC(C)NC(=O)N[C@H](CC(N)=O)C1CCOCC1 84620563 QLVUHVATRZZIHB-SNVBAGLBSA-N 257.334 0.365 0 40 CCAB COCCNC(=O)N1CCOC[C@@H]1c1c(C)nn(C)c1C 95458679 PZDRDVRUAVROLQ-GFCCVEGCSA-N 296.371 0.766 0 40 CCAB NC(=O)[C@H](NC(=O)[C@H]1CCCOC1)c1ccc(F)cc1 95944594 IVLCRHUHHGTBEA-CMPLNLGQSA-N 280.299 0.895 0 40 CCAB COCCOCCN1CCC[C@@H](C(=O)N(C)C)C1 79407071 CMFDIWPXOPQDMZ-GFCCVEGCSA-N 258.362 0.450 0 40 CCAB O=C1Cc2ccccc2C(=O)N1CCN1CCOCC1 31793825 WMRDUIGMQVIXIF-UHFFFAOYSA-N 274.320 0.544 0 40 CCAB CCNC(=O)N(C)[C@@H]1CCN(CC(F)(F)F)C1=O 79028966 DFCRTSIEYVCOTG-SSDOTTSWSA-N 267.251 0.811 0 40 CCAB O=C(O)CN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 32128843 GKJTWLTXOZXEEV-GFCCVEGCSA-N 283.349 0.760 0 40 CCAB Cc1cncc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 72364009 QMLFMEWKPKFYPN-NSHDSACASA-N 284.385 0.771 0 40 CCAB COCC[C@@H](NS(=O)(=O)N(C)C)C(C)(C)C 330032690 QXTGJYQKTCLCSD-SECBINFHSA-N 252.380 0.834 0 40 CCAB CNC(=O)c1cnc2n1CCN(C(=O)NC(C)C)C2 96198639 DVTUKJHYQPGRCN-UHFFFAOYSA-N 265.317 0.176 0 40 CCAB CO[C@@H]1CO[C@@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 96218373 SNWGUFGPGVQXDK-GVXVVHGQSA-N 255.314 0.572 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2C[C@@H](C)C[C@H](C)C2)n(C)n1 96192417 BWRMBRFQOQIKKM-QWRGUYRKSA-N 292.383 0.963 0 40 CCAB COCC(=O)NC[C@@H]1CN(C(C)C)Cc2cncn21 248025990 WGQGHZDZMBNLBY-GFCCVEGCSA-N 266.345 0.411 0 40 CCAB O=C(NCCNc1ccccn1)NC[C@@H]1CCOC1 43783521 SYAKGHCDCLHVFT-NSHDSACASA-N 264.329 0.829 0 40 CCAB N=C(N)c1ccc(OCC(=O)N2CCOCC2)cc1 62714735 JSZRKSVPIBXVRX-UHFFFAOYSA-N 263.297 0.208 0 40 CCAB CCNC(=O)CCN1CCn2c(nnc2C2CC2)C1 78787950 XRVAPLDBUSRHKO-UHFFFAOYSA-N 263.345 0.497 0 40 CCAB CCCS(=O)(=O)N1CC[C@@H](CN2CCOCC2)C1 96428471 ZQRKSXHQARESTD-LBPRGKRZSA-N 276.402 0.380 0 40 CCAB CCn1nnc(NC(=O)c2cc(OC)cc(OC)c2)n1 558390 AHTFGQCMRGFGGF-UHFFFAOYSA-N 277.284 0.963 0 40 CCAB Cc1ccccc1-n1ncc2c(C)nn(CC(N)=O)c(=O)c21 12228470 OLDVUDVHXHUKDE-UHFFFAOYSA-N 297.318 0.684 0 40 CCAB CCCNc1ccc(S(N)(=O)=O)cc1C(=O)O 13277131 FPWNDOHJBXWNAI-UHFFFAOYSA-N 258.299 0.854 0 40 CCAB O=Cc1ccc(OC(=O)C[C@@H]2NC(=O)NC2=O)cc1 16754228 NRYKKQPQUZFQKG-VIFPVBQESA-N 262.221 0.003 0 40 CCAB Cc1cn[nH]c1[C@]1(C)CN(S(C)(=O)=O)CCO1 205672810 UYSBZNKAKAGRLD-JTQLQIEISA-N 259.331 0.225 0 40 CCAB NC(=O)CSc1nc(=O)n(CCCO)c2c1CCCC2 10256804 GKEZADCPANOBBA-UHFFFAOYSA-N 297.380 0.082 0 40 CCAB CC(=O)NC[C@H]1CN(c2ccc([S@](C)=O)cc2)C(=O)O1 11524442 RYTTWOVTZKVWTO-PRWKNARSSA-N 296.348 0.885 0 40 CCAB CN(C)C[C@@H](NC(=O)c1nonc1N)c1ccccc1 19581803 BORKJJBAPUUVFB-SNVBAGLBSA-N 275.312 0.685 0 40 CCAB Cc1cc(C)nc(NC2CCN(S(C)(=O)=O)CC2)n1 24055893 HTPKLIZXRDJFMF-UHFFFAOYSA-N 284.385 0.929 0 40 CCAB COc1ccnc(NC[C@@H]2CCN(S(C)(=O)=O)C2)n1 157376509 VOBNZQIUBBKIDT-VIFPVBQESA-N 286.357 0.179 0 40 CCAB O=C(O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]([C@@H]51)[C@](Br)([C@H]32)C41OCCO1 239562555 CNZAUKZNFCYPHT-QLFFKINMSA-N 299.120 0.699 0 40 CCAB NC(=O)C1CCN(C[C@@H](O)COc2ccccc2)CC1 36316610 XLYQOCFVXJJFKV-CYBMUJFWSA-N 278.352 0.624 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)CN(C)C(C)C)CC[C@H]2C1 1565551032 LOIXUOXFQKSSCA-LSDHHAIUSA-N 297.443 0.896 0 40 CCAB CCCn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C 79044 NCIIHELCMVJTPD-UHFFFAOYSA-N 265.317 0.276 0 40 CCAB CN1CC(=O)N(C[C@H](O)COCc2ccccc2F)C1=O 40465537 ABKSWXJWXFEUDS-NSHDSACASA-N 296.298 0.597 0 40 CCAB Cc1nc2ccccc2nc1NCCNS(C)(=O)=O 40497349 BJYUODAQDXBIBT-UHFFFAOYSA-N 280.353 0.899 0 40 CCAB CS(=O)(=O)Cc1cccc(C(=O)NC[C@H]2CCOC2)c1 40514301 ZYXJJLHTLVNGBP-GFCCVEGCSA-N 297.376 0.998 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@H]1CCOC1 45743350 QQYBZBHKXHOLSU-SECBINFHSA-N 260.315 0.606 0 40 CCAB O=C(CCCN1C(=O)CCC1=O)NCc1ccco1 11637816 NIWSPFIRZMGRCK-UHFFFAOYSA-N 264.281 0.825 0 40 CCAB O=C(NCc1ccncc1)C(=O)NCc1ccccn1 2850160 HALGVZFYISSVFD-UHFFFAOYSA-N 270.292 0.409 0 40 CCAB CCCCCNC(=O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 102206058 QQGWDZUOHHCMMG-NAKRPEOUSA-N 253.298 0.947 0 40 CCAB CCCNC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102815079 QUHZDLMSNRYUBO-QSFUFRPTSA-N 262.309 0.320 0 40 CCAB CNC(=O)C1CCN(C(=O)c2c(C)noc2C)CC1 41910070 IIECCRDZUJPULW-UHFFFAOYSA-N 265.313 0.890 0 40 CCAB NC(=O)CN1CCN(C(=O)NC2CCCCCC2)CC1 53955988 FXVIZMCXRNITST-UHFFFAOYSA-N 282.388 0.522 0 40 CCAB Cc1nn(C)c(Cl)c1/C=C/C(=O)N[C@@H](C)C(=O)O 37434910 ZVPDIAPXXMBNKZ-KPJROHGDSA-N 271.704 0.984 0 40 CCAB O=C(Cn1cnnn1)Nc1ccc2c(c1)CCCC(=O)N2 171254668 ZDHALLSVFKOXEQ-UHFFFAOYSA-N 286.295 0.587 0 40 CCAB CS(=O)(=O)N1CCN(c2ccc(N)cc2F)CC1 1399166 YBAMKIPBBHVKRN-UHFFFAOYSA-N 273.333 0.490 0 40 CCAB Cn1cncc1CNC[C@H]1CN(C2CC2)CCO1 106379592 CXWXLHXICTYHMA-ZDUSSCGKSA-N 250.346 0.373 0 40 CCAB COc1cccc(C[C@@H]2SC[C@@H](C(=O)O)NC2=O)c1 62712198 SLXQOXFPNBQNIZ-QWRGUYRKSA-N 281.333 0.923 0 40 CCAB C[C@H](C(=O)N(C)Cc1ccccc1)N1CCNC(=O)C1 57318480 OKYOUZQNWLGYHD-GFCCVEGCSA-N 275.352 0.465 0 40 CCAB O=C(O)CCN(C1CC1)S(=O)(=O)c1cnc[nH]1 70415545 KYFHEMMJJJLEAV-UHFFFAOYSA-N 259.287 0.038 0 40 CCAB Cc1noc(CCNC(=O)[C@H]2CC(=O)N(CC(C)C)C2)n1 58171807 JYYVZBSMYKGUJP-NSHDSACASA-N 294.355 0.541 0 40 CCAB CN(C(=O)Cn1ccc(=O)[nH]c1=O)[C@@H]1CCc2ccccc21 27824426 IZJJCVDJMSMJMJ-CYBMUJFWSA-N 299.330 0.683 0 40 CCAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)OCC(=O)N(C)C 10945554 HOMNWDXWGJHMLP-RNCFNFMXSA-N 279.292 0.846 0 40 CCAB CC(C)NC(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 48326004 NOQLESBPPYPGER-JTQLQIEISA-N 277.390 0.366 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2cc(Cl)cn2C)CC1 70038672 ZEOLFXVRTDEAPE-SNVBAGLBSA-N 285.775 0.817 0 40 CCAB Cn1nnnc1SCCC(=O)Nc1c[nH]ccc1=O 49341909 DJEBAAOYXZZZEU-UHFFFAOYSA-N 280.313 0.019 0 40 CCAB CCOC(=O)C[C@H](C(=O)OCC)[C@H](O)C(=O)OCC 14558599 BFSUGKVPVMLOQN-WPRPVWTQSA-N 276.285 0.043 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2ccco2)CC1 69973890 MDBGYXAQKYSULX-LBPRGKRZSA-N 282.340 0.435 0 40 CCAB OCCN1CCN(c2ccc(Br)cn2)CC1 26898980 WAPIGYYBSKBDAO-UHFFFAOYSA-N 286.173 0.958 0 40 CCAB Cc1cc(C)c(CNC(=O)CCn2cccn2)c(=O)[nH]1 72277377 JHWWPBSTYJHQIU-UHFFFAOYSA-N 274.324 0.895 0 40 CCAB CC(=O)N[C@@H](C(=O)N[C@H]1CCc2nnc(C)n2C1)C(C)C 97198920 COHXSAPUMKKKOE-WCQYABFASA-N 293.371 0.178 0 40 CCAB Cc1nnc2ccc(N[C@H]3CCC[C@@H]3C(N)=O)nn12 95429718 DIJLQERGRNEOFD-IUCAKERBSA-N 260.301 0.499 0 40 CCAB COCCOC(=O)CN1CCN(c2ccccn2)CC1 95961001 YNXGZPAGAIQWIE-UHFFFAOYSA-N 279.340 0.393 0 40 CCAB C[C@H]1CN(C(=O)NCCC(N)=O)c2ccccc2O1 95964316 GQFHNVBFQNBIAI-VIFPVBQESA-N 263.297 0.859 0 40 CCAB Cc1nnc([C@@H](NC(=O)c2ccc(F)cc2)C(N)=O)o1 27026352 VLSHDLAQWQKXHR-VIFPVBQESA-N 278.243 0.474 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CN)CN)cc1 218368186 ADRHKYLAWQYATO-QWHCGFSZSA-N 282.409 0.663 0 40 CCAB O=C(COc1ccccc1F)NCC1(O)CCOCC1 70638845 RVBIJXRNTSCEQV-UHFFFAOYSA-N 283.299 0.862 0 40 CCAB CC[C@H](C)n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 33585662 DZFRNOSEDNVKRH-QMMMGPOBSA-N 289.339 0.966 0 40 CCAB Nc1nccnc1C(=O)N1CCC2(CC1)OCCO2 31181393 YPHOPTFGRSBEEF-UHFFFAOYSA-N 264.285 0.038 0 40 CCAB CCC[C@H](NCc1cnc(N(C)C)nc1)C(=O)O 218753841 NRNNZXKARMFUEL-JTQLQIEISA-N 252.318 0.886 0 40 CCAB NC(=O)CN1CCC(O)(c2ccccc2F)CC1 72373424 XYEAKQRNAYDSOM-UHFFFAOYSA-N 252.289 0.594 0 40 CCAB O=C(Nc1cnc(N2CCOCC2)nc1)c1cnccn1 75161837 FWHPFKLBXASRHP-UHFFFAOYSA-N 286.295 0.356 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CCCN(C(=O)[C@H](C)N)C1 79417776 XBRKQERTLYUAJG-CABZTGNLSA-N 253.346 0.336 0 40 CCAB COc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)c1 40167053 YBNJLXGZIXAUPW-WDEREUQCSA-N 282.321 0.390 0 40 CCAB O=C(CCO)N1C[C@H]2CCN(c3ccsc3)C(=O)[C@@H]2C1 96249172 FBAQNEYSDXJHEV-ZYHUDNBSSA-N 294.376 0.942 0 40 CCAB CN(C)CC(=O)N1CCc2onc(CN(C)C)c2C1 96084812 VWUNNLOVBBEOHJ-UHFFFAOYSA-N 266.345 0.183 0 40 CCAB CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CC1CC1)CCO2 96229549 HQGPBQIBQFKJNT-HNNXBMFYSA-N 296.367 0.263 0 40 CCAB CN(C)C(=O)Cn1c(C(F)(F)F)ccc(N)c1=O 95097761 VZXCEXVFETZZHK-UHFFFAOYSA-N 263.219 0.538 0 40 CCAB C[C@](O)(Cn1ccc2sccc2c1=O)C(=O)O 98095534 YQRPWJPZGPIGIK-NSHDSACASA-N 253.279 0.899 0 40 CCAB Cc1cc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)on1 257332575 XXXQEAAPZICCSO-AAEUAGOBSA-N 266.297 0.739 0 40 CCAB CCN(CC)S(=O)(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257344547 ZXSWBTCOWDFPBL-RYUDHWBXSA-N 292.401 0.189 0 40 CCAB CN1CCN(S(=O)(=O)c2ccoc2)C(C)(C)C1=O 286002390 NSKBYWIYJIYVOU-UHFFFAOYSA-N 272.326 0.521 0 40 CCAB CNC(=O)[C@]1(C)CN(CC2(O)CCCCC2)CCO1 585263074 INSYTLKKLBHLGK-ZDUSSCGKSA-N 270.373 0.519 0 40 CCAB Cc1nc(C(=O)OCC(N)=O)nn1-c1ccccc1Cl 49501264 XQDDROOWXJIWFD-UHFFFAOYSA-N 294.698 0.871 0 40 CCAB NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CC1)C2=O 69172390 BLSXIYJZRISJKH-UHFFFAOYSA-N 288.259 0.087 0 40 CCAB Cc1cccc(NC(=O)[C@@H]2CN(C)CCO2)c1O 84225099 RPFIJMPJTSCKJX-NSHDSACASA-N 250.298 0.970 0 40 CCAB NC[C@@H]1CN(C(=O)c2cccc3c2OCCO3)CCO1 41161931 YHXMOYGTXALHJE-SNVBAGLBSA-N 278.308 0.258 0 40 CCAB Cn1c(CSc2ncccn2)cc(=O)n(C)c1=O 11150774 DAHDOVYLMBGDQM-UHFFFAOYSA-N 264.310 0.166 0 40 CCAB Cn1ncc2c(CN3CCC(C(=O)O)CC3)cc(=O)[nH]c21 12395211 FBKWGAMOYAGUBT-UHFFFAOYSA-N 290.323 0.558 0 40 CCAB Cc1nn(CC(=O)NCCN2CCN(C)CC2)c(C)c1C 19556638 ARXXKOKVQBUXEI-UHFFFAOYSA-N 293.415 0.172 0 40 CCAB O=C(C1CCOCC1)N1CC[C@H](Oc2ncccn2)C1 575605343 JTSUVBQOBFZTKJ-LBPRGKRZSA-N 277.324 0.883 0 40 CCAB O=C([C@@H]1CN(Cc2cocn2)CCO1)N1CCCC1 1889099141 UCVFODCXVWZHGC-LBPRGKRZSA-N 265.313 0.498 0 40 CCAB O=C(NC[C@H]1Cc2ccccc2O1)c1ccc(O)nn1 30001831 WZJDXFCPDFKOGH-SNVBAGLBSA-N 271.276 0.916 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC(Cn2ccnn2)C1 1775967859 FAUIYAXTBGHANB-UHFFFAOYSA-N 274.328 0.401 0 40 CCAB O=S(=O)(N[C@@H]1CCCN(c2ccncn2)C1)C1CC1 2086884579 PUIFDUNYLSODIJ-SNVBAGLBSA-N 282.369 0.527 0 40 CCAB CN1CCO[C@@H](CN2C(=O)c3ccccc3C2=O)C1 76556601 NHZJDZJAYXRLKH-SNVBAGLBSA-N 260.293 0.613 0 40 CCAB O=C(NCCN1CCOCC1)c1cccnc1Cl 19387520 DSNJJTFFMQNNPE-UHFFFAOYSA-N 269.732 0.797 0 40 CCAB in-vivo CS(=O)(=O)NCCCNC(=O)c1ccc(F)cc1 31216740 ZVMIBQJGGWVPTM-UHFFFAOYSA-N 274.317 0.495 0 40 CCAB CCc1nn2c(=O)cc(N3CCNCC3)nc2s1 213538 WUYNDJNASMITGA-UHFFFAOYSA-N 265.342 0.123 0 40 CCAB in-vitro CC(=O)c1ccc(N2CCN(c3cn[nH]c(=O)n3)CC2)cc1 7996513 IQUZTYWINUUTLM-UHFFFAOYSA-N 299.334 0.694 0 40 CCAB C[C@H](C(=O)O)[C@H](NC(=O)c1ccccc1)C(=O)O 1737933 PCZYIIUYRJXTGB-CBAPKCEASA-N 251.238 0.590 0 40 CCAB Cn1c(=O)[nH]c2nc(-c3ccccc3)n(C)c2c1=O 339584 DFJWFVNLYOQXIS-UHFFFAOYSA-N 256.265 0.627 0 40 CCAB Cc1nnc(SCc2ccc3c(c2)OCO3)n(N)c1=O 6469519 VXWKCKGGXDCAQM-UHFFFAOYSA-N 292.320 0.682 0 40 CCAB CCN1CCN(CC(=O)Nc2cccc3nonc23)CC1 32578589 BQWYVTSIDKPUDZ-UHFFFAOYSA-N 289.339 0.799 0 40 CCAB NS(=O)(=O)Cc1ccc(CNC(=O)c2ccco2)cc1 32832448 DCVNFYNGPVXLDY-UHFFFAOYSA-N 294.332 0.998 0 40 CCAB Cn1ncc2c(N3CCC[C@@H](Cn4cncn4)C3)ncnc21 69630257 ARAYSFQBRVFLGA-LLVKDONJSA-N 298.354 0.871 0 40 CCAB N[C@@]12[C@@H]3[C@H]4[C@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 102997707 ULOACUZXAWMIQS-CFIYQYFSSA-N 270.126 0.326 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 572309 PQNOXRJMJNAIFF-UHFFFAOYSA-N 269.322 0.910 0 40 CCAB CCn1ccc([C@H](C)NC(=O)c2nc3ncccn3n2)n1 2808903 XAAKWDHFKZGELR-VIFPVBQESA-N 285.311 0.832 0 40 CCAB O=C(NCCc1ccccn1)NC[C@H]1CCS(=O)(=O)C1 47635084 DKJHRPZSRFWMLD-LLVKDONJSA-N 297.380 0.358 0 40 CCAB Cc1nc(CCNC(=O)CC[C@H]2NC(=O)NC2=O)cs1 42858543 XHSOOMVYTCXKMV-SECBINFHSA-N 296.352 0.098 0 40 CCAB CC(=O)N1CCN(C(=O)[C@@H]2CCC[C@@H](N)C2)CC1 55086267 QKBWILWORKCPHF-VXGBXAGGSA-N 253.346 0.195 0 40 CCAB CC[C@H](C)NC(=O)CN1C[C@@H](C(N)=O)Oc2ccccc21 12599604 RZIBFVARLRSQMH-GWCFXTLKSA-N 291.351 0.654 0 40 CCAB COc1cccc(CN(C)C(=O)C[C@H]2NC(=O)NC2=O)c1 43675486 XDESTZZDPOTVJS-LLVKDONJSA-N 291.307 0.252 0 40 CCAB O=C(NCCCO)C(=O)Nc1cccc(Cl)c1 2025866 SVBZBGUZQQNLRT-UHFFFAOYSA-N 256.689 0.777 0 40 CCAB CCN1C(=O)C(=O)N(Cc2nc(CCC(C)C)no2)C1=O 58161948 CZOLNUMRFYNCRX-UHFFFAOYSA-N 294.311 0.969 0 40 CCAB COC[C@@H](C)NC(=O)[C@H]1COc2ccccc2O1 68968465 VPKZSROPMJNVIL-BXKDBHETSA-N 251.282 0.978 0 40 CCAB CN(C(=O)Cn1ccc(=O)[nH]c1=O)[C@H]1CCc2ccccc21 27824434 IZJJCVDJMSMJMJ-ZDUSSCGKSA-N 299.330 0.683 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(C)n1C 8244858 IBUANRRFDNEPJT-YFKPBYRVSA-N 257.319 0.060 0 40 CCAB Cn1cnnc1[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 48333801 UFWNBXXVGWHHFB-MNOVXSKESA-N 264.329 0.700 0 40 CCAB O=C(O)CC[C@@H]1CCCCN1S(=O)(=O)c1cnc[nH]1 70415670 YRFGRTFMARYNPO-VIFPVBQESA-N 287.341 0.818 0 40 CCAB CN1CCC[C@H]1CNC(=O)c1cnc2sccn2c1=O 49096127 PSRJUNRAFYKREI-VIFPVBQESA-N 292.364 0.580 0 40 CCAB CC(C)(CO)[C@@H](O)C(=O)NCCCCCC(=O)O 4026898 WIBRTSNRTOPKSU-JTQLQIEISA-N 261.318 0.127 0 40 CCAB biogenic CCC(=O)NC1CCN(c2ncnc3c2cnn3C)CC1 65412810 KMYIZOHBSIGRHB-UHFFFAOYSA-N 288.355 0.858 0 40 CCAB CC(=O)N1CCC(NC(=O)c2ccc[nH]c2=O)CC1 65458202 PQYGPJMJQJLRRA-UHFFFAOYSA-N 263.297 0.116 0 40 CCAB c1nc2n(n1)C[C@H](NCc1nc(C3CC3)no1)CC2 69872102 ISCXGQBZTAZONX-SECBINFHSA-N 260.301 0.643 0 40 CCAB Cc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1C 14245544 NWSMRSKHOUTQGF-UHFFFAOYSA-N 299.334 0.968 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 6527385 YSSRTPFTZCGYHJ-IUCAKERBSA-N 273.358 0.526 0 40 CCAB CC(C)(CC(=O)O)CC(=O)N1CCC(C(N)=O)CC1 4689826 POAQEDHSHSVQRW-UHFFFAOYSA-N 270.329 0.601 0 40 CCAB C[C@@](O)(CNC(=O)c1ccc2c(c1)CCC2)C(=O)O 90276288 USGYFZPJCOIGQZ-CQSZACIVSA-N 263.293 0.741 0 40 CCAB Cc1ccoc1C(=O)NCCNC(=O)c1ccn[nH]1 96003328 WMZYHWUBDJUTEA-UHFFFAOYSA-N 262.269 0.471 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)CCNc1ncccn1 89937952 PZUMLRHGWFZSQP-LLVKDONJSA-N 263.345 0.441 0 40 CCAB NC(=O)[C@H]1CC(C(=O)Nc2cc[nH]n2)=NN1c1ccccc1 71826912 NPPZGTRTUNQXOR-LLVKDONJSA-N 298.306 0.468 0 40 CCAB CC(C)(CC(N)=O)NS(=O)(=O)c1cccs1 97114758 YCXKQWLOUSMSCI-UHFFFAOYSA-N 262.356 0.680 0 40 CCAB COCC(=O)N1CC[C@@H](n2cc(C(=O)O)cn2)C1 72343588 DDCSPCGDBGYDSF-SECBINFHSA-N 253.258 0.001 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC)CCN1CCN1CCCC1=O 95994235 GHMFAZBYMHKLBW-NEPJUHHUSA-N 284.356 0.261 0 40 CCAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCCC2(C)C)C1=O 75127212 ITSLSAFOBSEJLA-AWEZNQCLSA-N 296.371 0.613 0 40 CCAB O=C1CO[C@@]2(CNCCOC2)CN1c1ccc(F)c(F)c1 306123128 AFINQHGADYTRME-AWEZNQCLSA-N 298.289 0.687 0 40 CCAB Cc1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1 62084227 KIAASAVDAMFWRW-UHFFFAOYSA-N 269.370 0.659 0 40 CCAB COc1cc2c(cc1OC)CN(S(N)(=O)=O)CC2 36924410 YDCHIXAESCPAOW-UHFFFAOYSA-N 272.326 0.265 0 40 CCAB in-vitro CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)C1(CO)CO 218351319 UOYVWLHGHNNNTM-STQMWFEESA-N 284.377 0.867 0 40 CCAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCC1 32721245 ARAPLEDRCPRRRD-GHMZBOCLSA-N 262.309 0.560 0 40 CCAB COC[C@](C)(O)CNC(=O)COc1ccccc1C 70643866 PISXOAZPHNTKHO-CQSZACIVSA-N 267.325 0.887 0 40 CCAB CNC(=O)C1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 32902819 PNZNVWXWOQTRDN-CQSZACIVSA-N 288.347 0.975 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2n[nH]c3ccccc23)CCO1 43700493 BMQNQWZIHNOHTI-SNVBAGLBSA-N 275.264 0.489 0 40 CCAB O=C(NCCCO)C(=O)Nc1ccc(C(F)(F)F)nc1 40268534 WMZLEBZVKNIUQC-UHFFFAOYSA-N 291.229 0.538 0 40 CCAB COC(=O)[C@@H](NC1CCN(C(C)C)CC1)[C@@H](C)O 191962562 WZXCKALGLRFKGY-PWSUYJOCSA-N 258.362 0.371 0 40 CCAB CCn1cnnc1CNC(=O)[C@H](NC(C)=O)C1CCCC1 47021686 UWJNVHCHCRLTOC-CYBMUJFWSA-N 293.371 0.609 0 40 CCAB CC(=O)N1CCc2ccc(NC(=O)c3cn(C)nn3)cc2C1 96120180 HIYYSCMILJOHIC-UHFFFAOYSA-N 299.334 0.972 0 40 CCAB CS(=O)(=O)N[C@@H](CC(=O)O)c1ccc(F)cc1 41350015 ZUUUJMRPRIMTFK-VIFPVBQESA-N 261.274 0.891 0 40 CCAB CCOC[C@@H]1CN(CC(=O)N2CCCC2)Cc2ccnn21 253384707 PVPYXBGIPCHQHB-AWEZNQCLSA-N 292.383 0.899 0 40 CCAB O=C(CC1CC1)NC[C@]1(O)CCN(c2ncccn2)C1 257330716 XPPPNQJOCDNZAG-CQSZACIVSA-N 276.340 0.334 0 40 CCAB CN1CCN(C(=O)C2CCCCC2)C[C@H]1C(N)=O 257293927 QRTFJOKCZIXAKT-NSHDSACASA-N 253.346 0.195 0 40 CCAB Cn1cc(-c2noc(CNC(=O)c3ccncc3)n2)cn1 390830554 LTDHZLRLNCAXFK-UHFFFAOYSA-N 284.279 0.795 0 40 CCAB CCS(=O)(=O)N[C@H](Cc1ccccc1)C(N)=O 51137599 XFEFKHCQYMRWMJ-SNVBAGLBSA-N 256.327 0.022 0 40 CCAB C[C@@H](NC(=O)NCCCn1cccn1)c1nncn1C 65565458 NFWSOAIBJUOOFW-SNVBAGLBSA-N 277.332 0.462 0 40 CCAB C[C@H](N[C@H](C)C(=O)N1CCOCC1)c1cnn(C)c1 89588501 RPMPTRVJYCJWGF-WDEREUQCSA-N 266.345 0.318 0 40 CCAB CC(C)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2 3024355 BUQVJEMAFXUABI-UHFFFAOYSA-N 278.308 0.804 0 40 CCAB O=S(=O)(N[C@H]1CCCN(C[C@@H]2CCOC2)C1)C1CC1 1889116279 NPRQMFXMGOIURD-RYUDHWBXSA-N 288.413 0.569 0 40 CCAB CNC(=O)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1 5036308 SMQJULYTDRSPQQ-UHFFFAOYSA-N 274.284 0.104 0 40 CCAB Cc1nn(CC(=O)N(C)C)c(=O)c2cc3occc3n12 12115433 PMRJHEXICTWZTG-UHFFFAOYSA-N 274.280 0.639 0 40 CCAB Cc1cc(C(=O)NCCn2ccn3nccc23)no1 206741207 RDBLWSDYVYJORE-UHFFFAOYSA-N 259.269 0.862 0 40 CCAB Cc1cccc(Cn2cnc3c(nnn3C)c2=O)c1 13531224 ODOHORUVEQWYJL-UHFFFAOYSA-N 255.281 0.882 0 40 CCAB C/C=C(\C)C(=O)O[C@H](/C=C/[C@H](O)[C@@H](C)O)[C@@H]1C=CC(=O)O1 35459208 ZABCZCJKVSSDHF-SUJFCXGUSA-N 296.319 0.644 0 40 CCAB biogenic,in-vitro C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1CC1 6468735 HQKRVIMDNWKTRM-SECBINFHSA-N 268.338 0.632 0 40 CCAB Cc1ccc(CNC(=O)[C@H]2C[C@]3(CNCCO3)CO2)cc1 2056226083 JTSIZBUGJTWWSV-ZBFHGGJFSA-N 290.363 0.759 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)c3ccnn3C)C[C@@H]21 1074191683 XRWFZOFAJADSLB-STQMWFEESA-N 278.356 0.355 0 40 CCAB CS(=O)(=O)N1CCCN([C@@H]2CCSC2)CC1 1565522446 QERXYNZZTPHYKP-SNVBAGLBSA-N 264.416 0.459 0 40 CCAB CC(C)NC(=O)C(=O)NCC1CCN(C(C)C)CC1 12441406 MKNKXARWLKLSKH-UHFFFAOYSA-N 269.389 0.748 0 40 CCAB CNC1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1 1775972033 AYNOGFJLCDGQBF-UHFFFAOYSA-N 260.345 0.830 0 40 CCAB CN(C)S(=O)(=O)N1CCN(c2ccccc2)CC1 30415 GTIBDSXCKGYQME-UHFFFAOYSA-N 269.370 0.615 0 40 CCAB OCCN(CCO)c1ncnc2c1cnn2-c1ccccc1 426462 MRWDCTVGTQYOCH-UHFFFAOYSA-N 299.334 0.607 0 40 CCAB Cc1nc2n(n1)[C@@H](C(=O)NCCc1ccccc1)CC(=O)N2 4999320 OUDIOJWDDOTHFG-GFCCVEGCSA-N 299.334 0.829 0 40 CCAB C[C@@H](C(=O)N1CCC[C@H]1CC(=O)O)n1cccn1 42144616 KJUDWTGREAVPQO-UWVGGRQHSA-N 251.286 0.910 0 40 CCAB C[C@@H]1CNCCN1CCN1C(=O)c2ccccc2C1=O 54373760 MHGXWZXKBUMWCD-LLVKDONJSA-N 273.336 0.576 0 40 CCAB COC(CNC(=S)NC(=O)c1ccccc1)OC 2815697 MQLAOJGZGKOOPR-UHFFFAOYSA-N 268.338 0.910 0 40 CCAB O=C(O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 12389644 ABBFJJZKCOZABQ-VIFPVBQESA-N 262.265 0.240 0 40 CCAB O=C(Nc1cn[nH]c1)N[C@H]1CCCN(c2ncccn2)C1 47101448 AONKRQYLQLYHBU-JTQLQIEISA-N 287.327 0.990 0 40 CCAB CCOc1cccc(CNC(=O)[C@@H]2C[C@H](O)CN2)c1 37679742 MWRSZOLIBMTOKT-AAEUAGOBSA-N 264.325 0.424 0 40 CCAB COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)O 1564876 OPZWAOJFQFYYIX-ONGXEEELSA-N 267.281 0.835 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)NCCCn2cccn2)C1 44911067 DCVJONGZWFYHTM-GFCCVEGCSA-N 286.401 0.840 0 40 CCAB O=C(CNC(=O)NCC(F)(F)F)NCc1ccco1 44994753 RVDSOCWSBGZZCI-UHFFFAOYSA-N 279.218 0.757 0 40 CCAB COCCN1C[C@@H](C(=O)N2CCC[C@@H](C)C2)CC1=O 45264312 GTWSIPHZRPMSOU-NEPJUHHUSA-N 268.357 0.740 0 40 CCAB O=C(NCCN1CCOCC1)c1n[nH]c2c1CCCC2 62065982 CQUDUWSLWFRJKT-UHFFFAOYSA-N 278.356 0.351 0 40 CCAB CNC(=O)[C@@H](CCSC)NC(=O)c1ccco1 48301372 YNVGLEICQHZNMA-MRVPVSSYSA-N 256.327 0.877 0 40 CCAB CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 3461171 BVGOTRYRVVFIGQ-OAHLLOKOSA-N 289.335 0.898 0 40 CCAB COCCCNC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12928590 LOFINRDWZHBFGW-UHFFFAOYSA-N 276.292 0.679 0 40 CCAB CC(=O)Nc1cc(N2CCCS2(=O)=O)ccc1O 48702397 SFLAIVIJLNSMFP-UHFFFAOYSA-N 270.310 0.891 0 40 CCAB CN(C)C[C@@H]1CN(Cc2nnc(C3CC3)o2)CCO1 69739520 LHBOLUZKBAQBJD-LLVKDONJSA-N 266.345 0.709 0 40 CCAB CN1CCN(C(=O)C(=O)Nc2ccnc(Cl)c2)CC1 13691114 CQBWUZQZZCYSGY-UHFFFAOYSA-N 282.731 0.448 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)c2ccc3[nH]nnc3c2)CCO1 91293441 ROFRTUXMPBXHGX-SECBINFHSA-N 290.279 0.274 0 40 CCAB O=S(=O)(Nc1cnn(C2CCNCC2)c1)C(F)F 70443073 OPQMKSSGDVYOLR-UHFFFAOYSA-N 280.300 0.772 0 40 CCAB O=C(NCCC(=O)N1CCOCC1)c1ccco1 15420546 BXCSHAUDEXYCJW-UHFFFAOYSA-N 252.270 0.258 0 40 CCAB C[C@H]1CN(C(=O)NCCNc2ccccn2)CCO1 89941137 PAMJULDZUNEFRC-NSHDSACASA-N 264.329 0.924 0 40 CCAB CCn1cnnc1CNC(=O)N1C[C@H](C)OC[C@@H]1C 95455018 AGEJXQWLYQORBW-UWVGGRQHSA-N 267.333 0.617 0 40 CCAB O=C(Nc1ccc(-n2cccn2)nc1)[C@H]1COCCN1 88358680 DEZRHFFLENODKI-LLVKDONJSA-N 273.296 0.194 0 40 CCAB CC(=O)c1ccnc(N2CCC(NS(C)(=O)=O)CC2)c1 79064186 RBPBCDZNQGLLAN-UHFFFAOYSA-N 297.380 0.802 0 40 CCAB COc1ncc(NCc2ccnn2C)cc1C(N)=O 95992371 GDMQJGVSXPSFND-UHFFFAOYSA-N 261.285 0.535 0 40 CCAB Nc1nccc(C2CN(C(=O)c3cnccn3)C2)n1 72385284 YOCWFZNUSBFMNH-UHFFFAOYSA-N 256.269 0.088 0 40 CCAB O=S1(=O)CC[C@@H](N(CCO)Cc2cccc(F)c2)C1 72971378 MHQFVDTVKWIRKZ-CYBMUJFWSA-N 287.356 0.807 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(O)cc1 36365002 MEDZXZBWAAXNCP-GFCCVEGCSA-N 291.351 0.931 0 40 CCAB O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1COCCO1 36978225 NJCBUXXYHJONDZ-QWHCGFSZSA-N 291.303 0.440 0 40 CCAB CN1CCO[C@@H](C(=O)NCCOc2ccc(F)cc2)C1 72392075 DLEWISBNDLSBAT-CYBMUJFWSA-N 282.315 0.651 0 40 CCAB O=C1CCSC[C@H](C(=O)NCc2ccccc2)N1 75171126 SNQVYNVSJRVYDO-LLVKDONJSA-N 264.350 0.925 0 40 CCAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)C 42012429 DXBFAJXKNDZSDZ-ZDUSSCGKSA-N 296.392 0.851 0 40 CCAB Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)N1CCOCC1)O2 40778851 LXBIDUALFGZMKB-HNNXBMFYSA-N 290.319 0.943 0 40 CCAB COCCO[C@H]1CCCN(CCN2CCOC[C@@H]2C)C1 192772093 HPJKTXSHQPUDEL-GJZGRUSLSA-N 286.416 0.835 0 40 CCAB O=C(O)c1cn(-c2nccnc2N2CCOCC2)cn1 96517383 NVNWNNARBSQKFB-UHFFFAOYSA-N 275.268 0.197 0 40 CCAB CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2cnn(C)c2)C1 96192248 SWJRGVKRHFDXQW-NXEZZACHSA-N 264.329 0.688 0 40 CCAB Cc1nnn2c1CO[C@@H](CNCc1ccncc1)C2 96199155 ZZCITCQBXFRGDB-LBPRGKRZSA-N 259.313 0.670 0 40 CCAB CCCCS(=O)(=O)N1CCN([C@@H](C)COC)CC1 96420443 QHZAWCYAQYYSJE-LBPRGKRZSA-N 278.418 0.769 0 40 CCAB Cn1cc(C(=O)N2CC[C@H](Oc3ccncc3)C2)nn1 245053552 OZRXXDYKMLWCMP-NSHDSACASA-N 273.296 0.504 0 40 CCAB CO[C@H]1CN(C(=O)c2ccnnc2)Cc2cccn2C1 247822193 DKHOSVCSQVVJJO-CYBMUJFWSA-N 272.308 0.949 0 40 CCAB CN1CC2(C[C@@H](OCC(=O)N3CCCC3)CS2)C1 248023303 JZYKTLDFNXDZEH-LLVKDONJSA-N 270.398 0.815 0 40 CCAB O=C(c1cnccn1)N1CCO[C@H](c2cnccn2)C1 257242922 IESQOJXQQQPUFG-LBPRGKRZSA-N 271.280 0.480 0 40 CCAB CC(=O)N1CCCC[C@@H]1c1ccnc2c(C(N)=O)cnn12 257245127 IODYSWFRWFMXDG-LLVKDONJSA-N 287.323 0.902 0 40 CCAB CN(C)c1cccc(S(=O)(=O)N2CCOCC2)c1 255189185 OHIHREMSIVRXAM-UHFFFAOYSA-N 270.354 0.774 0 40 CCAB O=S(=O)(c1cccnc1)N1CCc2ncncc2C1 96122846 DPPIUQWYKNATOS-UHFFFAOYSA-N 276.321 0.619 0 40 CCAB CNC(=O)C[C@@H]1CN(Cc2cccnc2)Cc2ccnn21 585112272 NZFVFDSDTFZNLP-CQSZACIVSA-N 285.351 0.971 0 40 CCAB COc1ccc(O)c(C(=O)NC[C@@H]2CN(C)CCN2C)c1 68808844 OMVUMATXEVIZDN-LLVKDONJSA-N 293.367 0.376 0 40 CCAB Cc1nc2n(n1)C[C@H](NCCC(=O)N1CCCCC1)CC2 69705952 UDWVABUSBPPGHT-CYBMUJFWSA-N 291.399 0.894 0 40 CCAB COC[C@](C)(NC(=O)COc1ccccc1F)C(N)=O 72281145 DHJQYJNEGANHHJ-ZDUSSCGKSA-N 284.287 0.211 0 40 CCAB CC(C)[C@@H](CNC(=O)N[C@@H](C)c1nncn1C)N(C)C 89791350 FLHFVFGLLOSFSC-WDEREUQCSA-N 282.392 0.762 0 40 CCAB COCCCN[C@H](CC(=O)NCc1ccco1)C(=O)O 16737514 UBOLIXXQBGETDQ-LLVKDONJSA-N 284.312 0.365 0 40 CCAB O=C(NCC1(O)Cc2ccccc2C1)NC1CCOCC1 225559436 NIJWUMKCCXEOHO-UHFFFAOYSA-N 290.363 0.995 0 40 CCAB COc1nc(CNC(=O)CC2CC2)nc(N2CCCC2)n1 575604089 QKMCQGDXBLFHLS-UHFFFAOYSA-N 291.355 0.897 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC2)cc1 3309534 ZPURBPBSFQMDSQ-UHFFFAOYSA-N 298.320 0.226 0 40 CCAB CCc1cnc(N2CCO[C@@H](C(=O)NC3CC3)C2)nc1 1888849969 ZDDZYGIUXPWQFG-GFCCVEGCSA-N 276.340 0.523 0 40 CCAB CS(=O)(=O)NCCNC(=O)Cc1c[nH]c2ccccc12 29679903 YGMRSTVFEPMYRR-UHFFFAOYSA-N 295.364 0.376 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)c3csnn3)C[C@@H]21 1074310232 RYQKHMXBXLFEGF-QWRGUYRKSA-N 282.369 0.473 0 40 CCAB C[C@@H]1C[C@@H]2CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2O1 1565547901 STGVYTXPFCDKJG-PDWLFKFUSA-N 251.326 0.905 0 40 CCAB CN1CC[C@@H]2CN(C(=O)CCc3cncnc3)C[C@@H]2C1=O 1565543425 ACNBBXQOKVGTEE-OLZOCXBDSA-N 288.351 0.346 0 40 CCAB Cc1nccc(N2CCN(c3cc(O)nc(O)n3)CC2)n1 1565519763 ZUQWPRAKTLBARA-UHFFFAOYSA-N 288.311 0.313 0 40 CCAB COC[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)OCO2 10326173 SNNLNUIKDYDPQC-QMMMGPOBSA-N 280.280 0.505 0 40 CCAB CN1CCN(CC(=O)Nc2cccnc2Cl)CC1 20220149 GLKUAHDIGRHIII-UHFFFAOYSA-N 268.748 0.921 0 40 CCAB Cc1cc(N2CCN(CC(=O)N(C)C)CC2)nc(C)n1 40490470 QEKLYUNEALVBFX-UHFFFAOYSA-N 277.372 0.304 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCc1ccco1 424142 XBJLGZFQKJGGLQ-UHFFFAOYSA-N 299.286 0.599 0 40 CCAB O=C(NC1CC1)[C@@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1 51444044 ZDJSHWJDAAHNIT-SNVBAGLBSA-N 289.335 0.506 0 40 CCAB CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3261847 OWYAXMSHYAJPHE-UHFFFAOYSA-N 259.265 0.370 0 40 CCAB CC(=O)N1CCC(NC(=O)[C@H](N)c2ccccc2)CC1 37041751 VKHRHCFXYMXVHU-CQSZACIVSA-N 275.352 0.814 0 40 CCAB CCCCn1nnnc1SCC(=O)N1CCOCC1 4882910 UZUAYRXZTZWAMP-UHFFFAOYSA-N 285.373 0.424 0 40 CCAB COCCN1C[C@@H](C(=O)N2CCCCO2)CCC1=O 12072437 CXHNTKDCRATALP-NSHDSACASA-N 270.329 0.425 0 40 CCAB CC(C)N1C(=O)C[C@@H](NC(=O)/C=C/c2ccco2)C1=O 102693384 COAISRAXTIVPSB-MVIFTORASA-N 276.292 0.945 0 40 CCAB CCOC(=O)C1=C(N)c2ccccc2S1(=O)=O 22173307 HJJCRAVSRWXAST-UHFFFAOYSA-N 253.279 0.664 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)Nc2nccs2)n1 12397389 QZNVDEZWKWNHGQ-UHFFFAOYSA-N 252.255 0.827 0 40 CCAB O=C(O)c1n[nH]c2cc(-c3ccccc3)nn2c1=O 100253670 ZEJLXQWPLCTAJY-UHFFFAOYSA-N 256.221 0.783 0 40 CCAB C[C@H](CNC(=O)c1ccc2c(c1)OCO2)C(=O)O 54309371 RNKPXIIGCYSXKD-SSDOTTSWSA-N 251.238 0.866 0 40 CCAB CC(=O)NCCCC(=O)N[C@@H](C)c1nnc2n1CCC2 42536403 DWRKCZDKKWNFJO-VIFPVBQESA-N 279.344 0.318 0 40 CCAB NS(=O)(=O)c1cccc(CNC(=O)c2ccoc2)c1 24700173 IPLSZJMOKFFUCN-UHFFFAOYSA-N 280.305 0.857 0 40 CCAB Cc1nc(CN2CCC[C@H](N[C@H]3CCOC3=O)C2)no1 106907378 KQPUHLIIJXYHTK-QWRGUYRKSA-N 280.328 0.248 0 40 CCAB O=C1OCC[C@H]1N1CCN(C(=O)c2cccc(F)c2)CC1 27460124 CMDLLKJTXPOJCG-CYBMUJFWSA-N 292.310 0.899 0 40 CCAB CCN(CC)C(=O)Cn1nnc2ccccc2c1=O 10223926 KNPMEQWUEALTPV-UHFFFAOYSA-N 260.297 0.660 0 40 CCAB O=C(NCCSC(F)(F)F)[C@@H]1COCCO1 48331646 LGGAQBHYOJOGBQ-LURJTMIESA-N 259.249 0.771 0 40 CCAB CC(C)(C)OC(=O)N1CCOC[C@@]2(C[C@@H](CN)CO2)C1 91303309 VAUTUPYFRABMRW-SMDDNHRTSA-N 286.372 0.988 0 40 CCAB in-vitro C[C@@H]1CN(CCNC(=O)c2ccc[nH]c2=O)C[C@@H](C)O1 48546422 CACCUCAIKKQEDD-GHMZBOCLSA-N 279.340 0.214 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2cc(C)no2)CC1 70008649 HNVCYXKVLSWDJO-NSHDSACASA-N 267.329 0.512 0 40 CCAB COCC(=O)N1CCN(C(=O)C[C@@H]2C=CCC2)CC1 49245237 OZMSMCZGSNHXOD-GFCCVEGCSA-N 266.341 0.660 0 40 CCAB CN1CCc2ncnc(N3CCN4CCC[C@@H]4C3)c2C1 65475034 DXEKTKJRWFIRRR-GFCCVEGCSA-N 273.384 0.749 0 40 CCAB COc1cc(C(N)=O)ccc1OCC(=O)N1CCOCC1 6559413 YOMDDYGGHOBNKY-UHFFFAOYSA-N 294.307 0.032 0 40 CCAB CC(=O)Nc1cccc(C(=O)OCC(=O)N(C)C)c1 6514748 MDCYLUYFWHFGIE-UHFFFAOYSA-N 264.281 0.890 0 40 CCAB Cc1noc(C)c1CC(=O)N1CCC(C(N)=O)CC1 69526457 XHHQAMARRPJBGH-UHFFFAOYSA-N 265.313 0.558 0 40 CCAB CCOC(=O)c1csc2ncn(CC(=O)OC)c(=O)c12 71526150 SFMLMBNTXUGYIC-UHFFFAOYSA-N 296.304 0.808 0 40 CCAB CN(Cc1nccn1C)C(=O)COC[C@@H]1CCCO1 71904525 FOKGVAIDOKDANR-NSHDSACASA-N 267.329 0.574 0 40 CCAB Cc1cc(C)c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(=O)[nH]1 97052068 XWAKAJFUHVXVAR-VHSXEESVSA-N 278.308 0.975 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)Cc3cccnc3)CCO2)n1 84271498 OTTXZROYWMFHTI-LBPRGKRZSA-N 287.323 0.651 0 40 CCAB C[C@H](C(F)(F)F)S(=O)(=O)N[C@@H]1CCCn2ncnc21 97115519 AUTXFQJXQVKNHH-RNFRBKRXSA-N 298.290 0.983 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1 72402987 FUFQGKJNQHOEHQ-LBPRGKRZSA-N 286.335 0.972 0 40 CCAB CN(CCNS(C)(=O)=O)[C@H]1Cc2ccccc2[C@@H]1O 95987265 ABBHSUDUOVVLNB-STQMWFEESA-N 284.381 0.126 0 40 CCAB Cc1ccc(C(=O)N(C)Cc2nccn2C)c(=O)[nH]1 75121976 SBLBIEYIBHVSRT-UHFFFAOYSA-N 260.297 0.689 0 40 CCAB Cn1ncnc1CN[C@@H]1CCN(C(=O)OC(C)(C)C)C1 89661901 RAWQHPZONABJSQ-SNVBAGLBSA-N 281.360 0.914 0 40 CCAB CC(C)(C)OC(=O)N1[C@]2(CCOC2)COS1(=O)=O 606302279 BBNZNCKFTJKWFY-JTQLQIEISA-N 279.314 0.658 0 40 CCAB CCCCCNC(=O)C(=O)NC[C@H]1CCCN1CC 408708308 XNDQSLXZIDRODU-GFCCVEGCSA-N 269.389 0.893 0 40 CCAB CCc1ccccc1NC(=O)C[C@@H](NCCN)C(=O)O 32559944 NMWKZAMVPFUPEA-GFCCVEGCSA-N 279.340 0.579 0 40 CCAB COCCNC(=O)c1cncc(C2CCNCC2)n1 72387038 FTPUVGCZGCYIKE-UHFFFAOYSA-N 264.329 0.320 0 40 CCAB CC(C)(C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O 71792689 CUCXFTMLQYBTDM-MRCNFZFLSA-N 251.282 0.652 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H](c2ccnc(C)n2)C1 72383277 RKHVKVVIYGOMAR-LLVKDONJSA-N 271.342 0.508 0 40 CCAB Cc1ccc(N2CCN(CC(=O)N3CCCC3)CC2)nn1 605432920 LSXCXEYBNJWEEZ-UHFFFAOYSA-N 289.383 0.529 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCCCn1cccn1 36610933 FLYCKMQOXIMJSM-XQHKEYJVSA-N 289.335 0.912 0 40 CCAB CCOC(=O)C1(C(=O)OCC)C[C@@H]1S(=O)(=O)CC 217966408 JQINMHHALFMANO-QMMMGPOBSA-N 278.326 0.306 0 40 CCAB CN(Cc1ccco1)C(=O)NCc1nnnn1C1CC1 76207859 MGBGUYFFYUWASC-UHFFFAOYSA-N 276.300 0.943 0 40 CCAB Cc1cc(F)ccc1NC(=O)C(=O)NCCN(C)C 73743089 RCDRWHGTHHZTEA-UHFFFAOYSA-N 267.304 0.750 0 40 CCAB Cc1cnc(C)c(N(C)C[C@H](O)CN2CCN(C)CC2)n1 225505697 ZVKYEAGYTCAHJB-AWEZNQCLSA-N 293.415 0.138 0 40 CCAB Nc1c(S(=O)(=O)c2ccc(F)cc2)nnc2ncnn12 95533218 JRAYZEGKWQQCKU-UHFFFAOYSA-N 294.271 0.073 0 40 CCAB CN(CC(=O)N[C@@H]1CCCNC1)C(=O)OC(C)(C)C 96523444 NVXPQRWMMARYPK-SNVBAGLBSA-N 271.361 0.722 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N[C@H](CN)C2CC2)cc1 97229375 NLBWHTQCHOXFLU-CYBMUJFWSA-N 282.365 0.905 0 40 CCAB CN(C)C(=O)c1cnc2n1CCN(Cc1nccn1C)C2 96198641 WPKLVRGFYLSMSP-UHFFFAOYSA-N 288.355 0.334 0 40 CCAB Cc1ccnc([C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 257261450 LHJLBFAUNWTRJX-JTQLQIEISA-N 285.307 0.498 0 40 CCAB O=C(O)c1nn(-c2ccc(F)cc2)nc1N1CCOCC1 256045872 BLDRWONZVHOJNS-UHFFFAOYSA-N 292.270 0.941 0 40 CCAB CC(=O)N1CCO[C@@](C)(C(=O)NCCc2ccncc2)C1 257211312 BYKWRSLDIMUZTH-OAHLLOKOSA-N 291.351 0.378 0 40 CCAB O=C1NC(=O)[C@@]2(COC[C@H]2OCc2ccccc2)N1 145612518 DCGZRRANTBUTKS-MFKMUULPSA-N 262.265 0.180 0 40 CCAB CCNc1cc2c(nn1)CCN(C(=O)CN(C)C1CC1)C2 75603319 XCGAIDACUZUZDJ-UHFFFAOYSA-N 289.383 0.887 0 40 CCAB CC1(C)O[C@@H]2CO[C@@H]3OC(C)(C)O[C@@]3(CO)[C@@H]2O1 16605368 HVDRMLNGZJXRDH-HNBLOZHYSA-N 260.286 0.377 0 40 CCAB Cc1cc(CN2CCO[C@H](C(=O)N3CCCC3)C2)on1 1889099054 GLRUTPSFDSAKIL-ZDUSSCGKSA-N 279.340 0.806 0 40 CCAB Cn1c(=O)oc2cc(S(=O)(=O)NC3CC3)ccc21 19936527 HZMRGDOLNXMUET-UHFFFAOYSA-N 268.294 0.572 0 40 CCAB Cc1nc(CC(=O)OCC(=O)N2CCNC2=O)cs1 22699662 SXPSPCBHCOKKCY-UHFFFAOYSA-N 283.309 0.089 0 40 CCAB Cn1cc(/C=C/C(=O)N2CCCCC2)c(=O)n(C)c1=O 29651627 YFQCKCXSGNVKRW-VOTSOKGWSA-N 277.324 0.110 0 40 CCAB CN1CC(=O)N(C[C@@H](O)c2ccc(F)cc2)C1=O 32900849 WCHQQRUNQZZODH-SNVBAGLBSA-N 252.245 0.753 0 40 CCAB CNCc1cccc([C@@H]2CN(C(C)=O)C[C@H]2C(N)=O)c1 2037834647 YUKCOGYHFSOKOV-UONOGXRCSA-N 275.352 0.453 0 40 CCAB CN1CCCC[C@]2(CN(C3CCOCC3)CCO2)C1=O 2037985198 AWQWJKXEKDIWPE-HNNXBMFYSA-N 282.384 0.879 0 40 CCAB C[C@H](C(=O)O)N1CCN(C(=O)c2cccs2)CC1 20180646 HCAHWMCXCMEDHO-SECBINFHSA-N 268.338 0.979 0 40 CCAB Cc1nc(C)c(CC(=O)Nc2nncs2)c(=O)[nH]1 31273053 AEDJMDVXRBOZOQ-UHFFFAOYSA-N 265.298 0.419 0 40 CCAB COC[C@@H](C)NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 8234601 DBDPBBXEFHWIMV-MNOVXSKESA-N 268.357 0.929 0 40 CCAB CC(C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 424153 LDMWIUHCZGVKHX-UHFFFAOYSA-N 261.281 0.214 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CCCN[C@H]1C 91496866 ZJBXYRJMJXBJBU-OIBJUYFYSA-N 272.374 0.445 0 40 CCAB Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C 1081594 VFSWYCIABRLYJU-FVCCEPFGSA-N 253.298 0.154 0 40 CCAB CN(Cc1cnc(N)nc1N)c1ccc(C(=O)O)cc1 1704536 VWMCYMOTRDTKQI-UHFFFAOYSA-N 273.296 0.976 0 40 CCAB CCn1ncc([C@H]2C(C(N)=O)=C(C)Nc3ncnn32)c1C 20607887 LHTHIRPYCOCESE-NSHDSACASA-N 287.327 0.577 0 40 CCAB CCOC(=O)C[C@H](C)c1c(C)n(C)c(=O)n(C)c1=O 3846642 IXKSZGHMDSCBKC-QMMMGPOBSA-N 268.313 0.449 0 40 CCAB Cc1csc(=O)n1CC(=O)Nc1nncs1 21214480 PPGWOWVEUCFFHB-UHFFFAOYSA-N 256.312 0.708 0 40 CCAB CC(C)C[C@@H](NC(=O)c1ccc(O)nn1)C(=O)N(C)C 41170604 JEDPHQOBSYBMMA-SNVBAGLBSA-N 280.328 0.415 0 40 CCAB Cn1nnnc1-c1cccc(NC(=O)Cn2cccn2)c1 21561510 RZWXFGGSMUOUEY-UHFFFAOYSA-N 283.295 0.712 0 40 CCAB CC1=C(C(N)=O)[C@H](c2ccc(C)o2)n2ncnc2N1 12377775 PDKYJQZKNICBQC-JTQLQIEISA-N 259.269 0.954 0 40 CCAB CC(C)C[C@@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)C(=O)O 37430980 IZKCNDZCMWAUPF-VHSXEESVSA-N 285.344 0.393 0 40 CCAB CN1C(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1=O 104218382 ZECOXEFEVWPVJI-CMPLNLGQSA-N 286.287 0.177 0 40 CCAB CCOC(=O)c1nnc2c(C(=O)OCC)ncn2c1N 1409203 DIKKPQDGHSORLF-UHFFFAOYSA-N 279.256 0.060 0 40 CCAB Cc1cc(NC(=O)NC[C@@H](C)N2CCOCC2)no1 27349094 NADZZNCCKPWFGO-SECBINFHSA-N 268.317 0.825 0 40 CCAB CN(CCS(=O)(=O)CCC(N)=O)C1CCCCCC1 58393973 NVYHRUQDRRSCIZ-UHFFFAOYSA-N 290.429 0.931 0 40 CCAB O[C@@H](CN1CCOCC1)CN(C[C@H]1CCOC1)C1CC1 58592044 SIIXGHOTWIAJRS-HIFRSBDPSA-N 284.400 0.180 0 40 CCAB C[C@@H](O)CNCc1cccc(S(=O)(=O)N(C)C)c1 3339066 MXIYAYFNNYFXKC-SNVBAGLBSA-N 272.370 0.407 0 40 CCAB O=C(CS(=O)(=O)Cc1nc(C2CC2)no1)NCC1CC1 36396426 XOSFRMSCOUNMHV-UHFFFAOYSA-N 299.352 0.388 0 40 CCAB CN1CC[C@H](C(=O)NCCc2cccnc2)CC1=O 48430426 BQXIAGNMRCPVRS-LBPRGKRZSA-N 261.325 0.609 0 40 CCAB COC[C@@H](C)NC(=S)N1CCN(c2ncccn2)CC1 13039502 QVCDOFITLWSGRM-LLVKDONJSA-N 295.412 0.508 0 40 CCAB Cn1nnc2c1CCN[C@@H]2COCc1cccnc1 306143812 YNIJUJRMANVLHO-LLVKDONJSA-N 259.313 0.614 0 40 CCAB CCOCCN1CCN([C@@H]2CCOC2=O)C[C@@H]1C 69842234 FTFZIBPSBUTFNC-NWDGAFQWSA-N 256.346 0.345 0 40 CCAB O[C@@H](CN1CCC(Cn2cccn2)CC1)Cn1cccn1 65624361 JLZPWUSGGDSVGY-HNNXBMFYSA-N 289.383 0.853 0 40 CCAB CCOCCCNC(=O)c1noc(-c2ccc[nH]c2=O)n1 96125553 ANVBXLKNAKDRSV-UHFFFAOYSA-N 292.295 0.581 0 40 CCAB CC(C)CNS(=O)(=O)c1ccc(C(N)=O)cc1 9497666 NJMJGDACOXBLGH-UHFFFAOYSA-N 256.327 0.720 0 40 CCAB Cc1cc(C)c(CNC(=O)N2CCC[C@H]2C(N)=O)c(=O)[nH]1 72235983 FZDOMANCMJXGAU-NSHDSACASA-N 292.339 0.151 0 40 CCAB CN(C)c1ccc(C(=O)N[C@H]2CCc3nccn3C2)nn1 72242386 XGTAVXRTIKGHRU-JTQLQIEISA-N 286.339 0.484 0 40 CCAB O=C1CCCN1CCCNCC1CCN(CCO)CC1 75602809 YPMJDYUSJZMSQD-UHFFFAOYSA-N 283.416 0.293 0 40 CCAB Cn1nc(C(=O)N2CCSCC2)c2c1CCC(=O)C2 78502828 MTXLOJHJDZIENA-UHFFFAOYSA-N 279.365 0.667 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCOC[C@@H]2C(=O)O)s1 88376686 HDBDXISPHVVSHB-MRVPVSSYSA-N 291.350 0.531 0 40 CCAB CC(C)(C)[S@@](=O)CCNC(=O)N1CCOCC1 78802830 IMYULPNDAJHJDG-QGZVFWFLSA-N 262.375 0.575 0 40 CCAB Cc1nn2c(=O)/c(=C\c3cccs3)sc2nc1=O 26688487 ADGFUUFWBFAZQR-VMPITWQZSA-N 277.330 0.429 0 40 CCAB O=C(O)[C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1 61966105 GNQQWOIGRVCVCR-SNVBAGLBSA-N 273.296 0.963 0 40 CCAB CC(=O)N1CCCC[C@H]1c1ncc(C(N)=O)c(C)n1 72370061 TXYIKFGMPUGAJY-NSHDSACASA-N 262.313 0.957 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CC[C@@H](c2cc[nH]n2)C1 72357407 IDJJTRIGVQBSNZ-MRVPVSSYSA-N 267.314 0.311 0 40 CCAB CCC(=O)N(CCCCCO)[C@@H]1CCS(=O)(=O)C1 217346836 DDUQAOSSVXEZHQ-LLVKDONJSA-N 277.386 0.575 0 40 CCAB CCN(CC(N)=O)Cc1ccc(N2CCCC2)nc1 188072892 RRWMRDMEEIKTJW-UHFFFAOYSA-N 262.357 0.989 0 40 CCAB C[C@@H](NC(=O)N1CCC[C@H](NS(C)(=O)=O)C1)C1CC1 43842762 GMKFXDWEJHTWHH-KOLCDFICSA-N 289.401 0.508 0 40 CCAB CN1C[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O 225441320 MIVLIADHFHVGGC-NSHDSACASA-N 295.364 0.427 0 40 CCAB biogenic,in-vitro C[C@H](CS)C(=O)N1C[C@H]2CCCN2C[C@@H]1C(=O)O 139041329 XHQGSVUFOOTQPA-OPRDCNLKSA-N 272.370 0.312 0 40 CCAB CC[C@@]1(C)CN(C(=O)N[C@@H](C)Cn2cncn2)CCO1 195574775 BBDZBOLIYFBFQZ-AAEUAGOBSA-N 281.360 0.877 0 40 CCAB CCN(CC(N)=O)Cc1cccc(C(=O)N(C)C)c1 191699393 MRDJYWVBGPEFJD-UHFFFAOYSA-N 263.341 0.696 0 40 CCAB O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)CN2C(=O)CCO 96252301 KLPHYDDSJYBBQY-MNOVXSKESA-N 278.308 0.335 0 40 CCAB COC[C@H]1CN(Cc2cnn(C)c2)Cc2nccn2C1 96187743 HKGKCMQHQZLSFC-ZDUSSCGKSA-N 275.356 0.895 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccncc3)C[C@@H]2N1C 96182493 GOOUEKHPCWIYFH-MCIONIFRSA-N 274.368 0.332 0 40 CCAB CS(=O)(=O)NCc1cnc2n1CCN(CC1CC1)CC2 96197027 LDDBNBAYOIXBPO-UHFFFAOYSA-N 298.412 0.200 0 40 CCAB Cn1c(N2CC[C@@H](C(=O)O)C2)nc2c(c1=O)CCC2 96516827 VQSOHLXTOURFLL-MRVPVSSYSA-N 263.297 0.180 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)Cc2ccc(F)c(F)c2)CCO1 97238563 WAVQSPLIWSGYSQ-LBPRGKRZSA-N 298.289 0.481 0 40 CCAB COc1ccccc1CNC(=O)CN1CCC[C@H]1CO 50116050 OCDMFEMVOKRAMF-ZDUSSCGKSA-N 278.352 0.768 0 40 CCAB CCCc1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)no1 257296886 REUXGDUKWZBBRR-ZDUSSCGKSA-N 281.312 0.344 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)[C@]2(C)CCCN(C)C2)C1 257237555 HHAOFUQQNDOEAP-HUUCEWRRSA-N 283.416 0.243 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(c2ccncn2)C1 257301002 RWMYJMSACJABML-SECBINFHSA-N 293.352 0.597 0 40 CCAB O=C(c1cc(C2CCNCC2)[nH]n1)N1CCOCC1 390829380 YFFCFHAJWFGEPB-UHFFFAOYSA-N 264.329 0.349 0 40 CCAB CC(C)c1noc(CCC(=O)N2CCC[C@@H](C(N)=O)C2)n1 42379500 NOYFZDXOFXZAHD-SNVBAGLBSA-N 294.355 0.850 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)N[C@H](C)Cn1ccnc1 49153413 OCHKZEJMSQEFNV-VXGBXAGGSA-N 276.344 0.856 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)[C@H](C)Cn2cccn2)CC1 71871267 NZUPHHSIVPRXKZ-CHWSQXEVSA-N 280.372 0.044 0 40 CCAB COCCNC(=O)[C@@H](C)N(C)Cc1nccs1 89478687 DEZBLHRFKLEIEH-SECBINFHSA-N 257.359 0.726 0 40 CCAB CC(C)(C)OC(=O)NCc1nnc2ccc(NN)nn12 1772718111 PBDTWQWUVYJGDE-UHFFFAOYSA-N 279.304 0.435 0 40 CCAB Cc1ccnc(NS(=O)(=O)N2CCOCC2)c1 12420462 UHQPIDNNMYABIF-UHFFFAOYSA-N 257.315 0.379 0 40 CCAB O=C(N[C@@H]1C[C@H](O)[C@H](CO)C1)c1cc(C2CC2)on1 107287372 XPYBWRFAKBMCBI-QXEWZRGKSA-N 266.297 0.414 0 40 CCAB Cc1nnsc1C(=O)N1CCC(N2CC[C@@H](O)C2)CC1 225627000 GOPPWCIURKMLKL-LLVKDONJSA-N 296.396 0.518 0 40 CCAB O=C(c1cccc(Cl)c1)N1CC(N2C(=O)CNC2=O)C1 245131227 VJYOHVQCWNAFNB-UHFFFAOYSA-N 293.710 0.716 0 40 CCAB O=C(Cc1cccnc1)N1CC[C@H](N2C(=O)COC2=O)C1 238895173 QYZIPHDGTSMESW-NSHDSACASA-N 289.291 0.204 0 40 CCAB COc1ccc2nnc(CNC(=O)Cn3cccc3)n2n1 253472648 OCABGSQYKQMJHI-UHFFFAOYSA-N 286.295 0.251 0 40 CCAB CN(C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14189524 DBISENLYUGOFOF-UHFFFAOYSA-N 298.364 0.409 0 40 CCAB CNC(=O)C1(Nc2cccc(OC)c2)CCNCC1 2055750543 BJPXUSGEBFBZHO-UHFFFAOYSA-N 263.341 0.975 0 40 CCAB CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)C(C)(C)C)C1 2055772159 CEUSLDKGSVHKII-OAHLLOKOSA-N 292.383 0.993 0 40 CCAB Cc1nc(Cn2nnn(-c3ccccc3)c2=O)no1 31765269 ARSKTZQDGVOWEZ-UHFFFAOYSA-N 258.241 0.169 0 40 CCAB Cc1ccc(Cl)cc1S(=O)(=O)N(C)CC(N)=O 45744618 WTXOOEITXXLZNI-UHFFFAOYSA-N 276.745 0.754 0 40 CCAB CN1CCC[C@](O)(CNCc2ccc3nonc3c2)C1=O 11841653 BQFMWYAZKRJFEC-AWEZNQCLSA-N 290.323 0.296 0 40 CCAB CCOC(=O)[C@@]1(C)CC[C@H](C(C(=O)O)C(=O)O)CC1=O 1620202 JTTWLPOOGLEEKF-CPFSXVBKSA-N 286.280 0.710 0 40 CCAB CO[C@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](O)[C@@H]1O 4896438 LGNQBGABKCQOCL-DCQANWLSSA-N 284.333 0.653 0 40 CCAB NCCN1CCO[C@@H](CC(=O)Nc2ccccc2)C1=O 8559491 DPZAYIOYKKPVBA-LBPRGKRZSA-N 277.324 0.201 0 40 CCAB CS(=O)(=O)NC[C@@H]1CN(c2ccccc2)C(=O)O1 9121791 RXGUDSZKENGOJT-SNVBAGLBSA-N 270.310 0.561 0 40 CCAB C[C@H](NC(=O)[C@H]1CCCN1C(=O)c1ccccc1)C(=O)O 47165035 APGDEAZVURSOFI-CMPLNLGQSA-N 290.319 0.881 0 40 CCAB CCCc1cc(C(=O)O[C@H](C)C(=O)NC(=O)NC)[nH]n1 22830278 BJRJXQXKTJLQKP-SSDOTTSWSA-N 282.300 0.363 0 40 CCAB O=C(NCCNC(=O)c1ccc[nH]c1=O)c1ccco1 23041681 WLRLXVMJUIYIDO-UHFFFAOYSA-N 275.264 0.128 0 40 CCAB COC(=O)CN(C[C@H]1CCCO1)C[C@H]1CCCO1 47775839 BIKAVKSBVANGNW-VXGBXAGGSA-N 257.330 0.819 0 40 CCAB CCOC(=O)c1ccc(OCC(=O)N2CCNC2=O)cc1 24914621 WZUYLNQYJSVEPR-UHFFFAOYSA-N 292.291 0.794 0 40 CCAB C[C@H](O)CNS(=O)(=O)c1cccc(C(=O)O)c1 1760459 MHVJNZVEQXRANE-ZETCQYMHSA-N 259.283 0.044 0 40 CCAB CCCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1 2054192 NLECPJGHLGSGKY-UHFFFAOYSA-N 283.357 0.820 0 40 CCAB O=C(N[C@@H]1CCCN(c2ncccn2)C1)N1CCOCC1 44971810 QGJAHQNQVDEXIG-GFCCVEGCSA-N 291.355 0.487 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)[C@@H](C)CO1 28057729 IYNBNZCDZORPOU-YUMQZZPRSA-N 293.776 0.871 0 40 CCAB Cc1nn(C)cc1CNC(=O)Cn1nnc2ccccc21 28235246 TZZIRTBXFWXZBP-UHFFFAOYSA-N 284.323 0.790 0 40 CCAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)O[C@H](C)C(N)=O 18952900 DMJLEBDBKWKPSK-JGVFFNPUSA-N 298.726 0.875 0 40 CCAB COc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](O)[C@@H]2OC[C@H]3O2)cc1 6668859 NWHLNXDPGKNJEM-BJKGOZRQSA-N 277.276 0.530 0 40 CCAB COC(=O)C1CCN(c2ncnc3c2cnn3C)CC1 9531913 ZWGCDFBTJDDTDH-UHFFFAOYSA-N 275.312 0.753 0 40 CCAB Cc1nnc2n1CCN(Cc1nnnn1-c1ccccc1)C2 69456742 XQYJMUSIGOLJAT-UHFFFAOYSA-N 296.338 0.578 0 40 CCAB COc1ccc(-c2noc(Cn3cnnn3)n2)cn1 72274955 VEONBYJELUNGML-UHFFFAOYSA-N 259.229 0.175 0 40 CCAB Cc1nonc1NC(=O)[C@H]1CCCN1C(=O)C1CC1 76279134 PZCXLFIXPUUULN-SECBINFHSA-N 264.285 0.718 0 40 CCAB CCN(CC(=O)N1C[C@H](C)O[C@H](C)C1)CC(C)(C)O 72305163 QBUSQODOCJJTSI-TXEJJXNPSA-N 272.389 0.715 0 40 CCAB CN(C)C[C@H]1CCCCN1C(=O)[C@H]1CCN(C)C(=O)C1 65467055 BLQGMVFOERCOEM-QWHCGFSZSA-N 281.400 0.798 0 40 CCAB C[C@H](NC(=O)Nc1ccc(=O)n(C)c1)c1nncn1C 95955714 HOUBCHVFFOGYMG-QMMMGPOBSA-N 276.300 0.397 0 40 CCAB CCc1oc(C(=O)N[C@@H](COC)C(N)=O)cc1C 89376389 UIIYMYHCDJKWOP-QMMMGPOBSA-N 254.286 0.381 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H]2c2cc(CCO)[nH]n2)n1 72364222 UGBGRPLXOZVSMF-CYBMUJFWSA-N 289.339 0.655 0 40 CCAB COC[C@@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218492103 XGVRTCXARCJYJY-RWMBFGLXSA-N 287.356 0.928 0 40 CCAB O=CN1CCC(OC(=O)c2cncc(F)c2)CC1 97234681 WZPMZCCJDXVCTM-UHFFFAOYSA-N 252.245 0.998 0 40 CCAB COC[C@@H]1CN(C(=O)c2ccccn2)Cc2nnn(C)c21 96060633 KHICRTLAQLJZCF-JTQLQIEISA-N 287.323 0.596 0 40 CCAB O=C(NCc1ccc(F)cc1)C1=NO[C@@]2(CCNC2)C1 96157285 SAJPMGLWETWVQR-AWEZNQCLSA-N 277.299 0.950 0 40 CCAB CNC(=O)CN1C[C@H]2[C@@H](C1)OCCN2Cc1ccccc1 96470462 LREYCEYDTLJFFG-LSDHHAIUSA-N 289.379 0.318 0 40 CCAB COC(=O)c1ccc(CN2CC[C@@](F)(C(=O)OC)C2)nc1 253417413 DFPTVARLYBSHQQ-AWEZNQCLSA-N 296.298 0.955 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2cn(C)cn2)[C@H]1O 257251553 JRFJEMTVFUVWMP-JHJVBQTASA-N 281.356 0.811 0 40 CCAB O=C(O)CN1CCC(c2cc(O)n3nccc3n2)CC1 257253080 JXMNBOHWHIDUSJ-UHFFFAOYSA-N 276.296 0.699 0 40 CCAB CCCc1cc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)no1 257241632 HYVJSANRWAHFOP-RYUDHWBXSA-N 293.323 0.357 0 40 CCAB Cc1cc(CN2CCC[C@]3(C2)CN(C)C3=O)n(C)n1 585099456 LDLFHRRTVXJIGX-CQSZACIVSA-N 262.357 0.783 0 40 CCAB CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)C3CCC3)C[C@@H]21 585094080 HXIFLNFMYGRRIM-JHJVBQTASA-N 252.358 0.822 0 40 CCAB NC(=O)c1cc(NC(=O)N2CCOCC2)ccc1F 45694428 CQQWGVNSKYLEPQ-UHFFFAOYSA-N 267.260 0.789 0 40 CCAB NC(=O)c1cnc(N2CCC[C@@H](O)C2)c(Cl)c1 47087792 QPPLVWFRSQZTOH-MRVPVSSYSA-N 255.705 0.795 0 40 CCAB C[C@@H](O)CN1CCC(CN(C)CCN2CCCC2=O)CC1 69901431 JBQVXGIAGMVVOC-CQSZACIVSA-N 297.443 0.633 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)N1CCC[C@@H]1Cn1cccn1 70003956 OLAMECBLWRKBRT-UONOGXRCSA-N 292.383 0.595 0 40 CCAB CN(CCC(=O)NC(N)=O)Cc1nc2ccccc2o1 83859388 PEVORPDRUZDEOF-UHFFFAOYSA-N 276.296 0.845 0 40 CCAB C/C=C\C(=O)NCc1nnnn1-c1cccc(F)c1 10593266 SHWPEWTVGQFNPW-RQOWECAXSA-N 261.260 0.994 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccccc1F 5000202 OLFKCGLSLSRMIB-GMSGAONNSA-N 268.244 0.877 0 40 CCAB C[C@@H](N)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C 19079615 LNFWOOWZEZOFFP-YPMHNXCESA-N 277.368 0.685 0 40 CCAB Cc1cc(C)n2ncc(C(=O)N[C@@H](C)Cn3cncn3)c2n1 19116553 IOOOXEYYRDSNEX-JTQLQIEISA-N 299.338 0.756 0 40 CCAB COCCCNC(=O)C(=O)NCc1ccc2c(c1)OCO2 4838726 LMPCIKBBKFFXQJ-UHFFFAOYSA-N 294.307 0.184 0 40 CCAB COc1nc(N)nc(N)c1S(=O)(=O)c1ccccc1 6677879 PXCAROOGMSKYRU-UHFFFAOYSA-N 280.309 0.482 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)c2ccnc(C)c2)[C@@H]1O 643585650 VOXWMTHNXHGFIV-UPJWGTAASA-N 280.324 0.142 0 40 CCAB COCCSc1nnc(-c2cn(C)nc2OC)n1C 12871286 XFYHOKAWZAGCKV-UHFFFAOYSA-N 283.357 0.963 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)Nc1cnn(CC(=O)O)c1 38030150 UCGQNGYVHARMMT-UHFFFAOYSA-N 291.311 0.499 0 40 CCAB CCCNC(=O)c1cc(S(N)(=O)=O)ccc1C 40413206 ILUFEYZKCGWPCK-UHFFFAOYSA-N 256.327 0.782 0 40 CCAB O=C(C[C@H]1CCCN1)N1CCN(c2ncccn2)CC1 42165599 YCNWUWKJKPUBTM-GFCCVEGCSA-N 275.356 0.267 0 40 CCAB CN(C)CCCNC(=O)c1ccc(NS(C)(=O)=O)cc1 78480890 BYWVUPWWDDGFHD-UHFFFAOYSA-N 299.396 0.740 0 40 CCAB CN1CC[C@H]2CN(C(=O)CCc3cncnc3)C[C@@H]2C1=O 1565543427 ACNBBXQOKVGTEE-STQMWFEESA-N 288.351 0.346 0 40 CCAB Cc1cc(NC(=O)C(=O)NCCCN2CCCC2=O)no1 10325911 PDSZSHZMTXOOMD-UHFFFAOYSA-N 294.311 0.050 0 40 CCAB O=C(c1ccccc1F)N1CC(CN2C(=O)COC2=O)C1 575615473 FBJFFBKAUDNUJT-UHFFFAOYSA-N 292.266 0.877 0 40 CCAB O=C(C1CN(c2nccs2)C1)N1CCOCC1 2298183905 YLBDFYHQFSMGET-UHFFFAOYSA-N 253.327 0.438 0 40 CCAB COC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)N(C)C)C1 40520896 PBZLDNOGPXBERY-GHMZBOCLSA-N 271.361 0.531 0 40 CCAB O=C1C[C@H](N2CCC(O)CC2)C(=O)N1c1ccccc1 100609 RLEPHIBPFAKOPF-ZDUSSCGKSA-N 274.320 0.775 0 40 CCAB O=C(COC(=O)c1ccco1)NC[C@H]1CCCO1 1381091 ALXJJTHTDAEDAN-SECBINFHSA-N 253.254 0.732 0 40 CCAB CCOC(=O)C[C@](O)(C(=O)OCC)[C@H](F)C(=O)OCC 1571288 XHQPWWIYSTXAPH-BXKDBHETSA-N 294.275 0.135 0 40 CCAB CC(C)c1ccccc1OC[C@@H](O)CN(CCO)CCO 2694342 SLJMWASOQYJUTM-AWEZNQCLSA-N 297.395 0.836 0 40 CCAB O=C(CN1CCNCC1)N1CCOc2ccccc21 40835535 LKQAAMQJAADZOM-UHFFFAOYSA-N 261.325 0.317 0 40 CCAB in-vitro CN(C)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 102382226 AYQMWMHKOGXDJB-QSFUFRPTSA-N 262.309 0.272 0 40 CCAB Cn1ncc(Cl)c1C(=O)N1CCN2CCC[C@@H]2C1 2767640 IXWHZPUVYZZZKF-SECBINFHSA-N 268.748 0.994 0 40 CCAB C[C@@H](O)CN[C@H](C)c1cccc(S(N)(=O)=O)c1 37257588 ZXFNITULYCAENX-RKDXNWHRSA-N 258.343 0.365 0 40 CCAB Cc1ccccc1-c1nnnn1[C@@H]1CC(=O)[C@H]2OC[C@H]1O2 103002052 LEMGOYJNKDIXDH-QKCSRTOESA-N 286.291 0.904 0 40 CCAB C[C@H](NC(=O)Cc1coc(-c2ccccc2)n1)C(N)=O 53331565 SZLWSUAVEVCZDC-VIFPVBQESA-N 273.292 0.874 0 40 CCAB COc1ccnc(NCC2CCN(C[C@@H](C)O)CC2)n1 69368567 KSPOUZYERLJUSC-LLVKDONJSA-N 280.372 0.990 0 40 CCAB O=C(O)c1cn(CC(=O)N2CCCCCC2)nn1 50213524 WWNICFUHNLQGOS-UHFFFAOYSA-N 252.274 0.379 0 40 CCAB CN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccccc1 48009245 PVPFDRBFWIDVLG-AWEZNQCLSA-N 289.379 0.903 0 40 CCAB CCN1C[C@@H](C)[C@@H](NS(=O)(=O)c2cnn(CC)c2)C1 107059059 ILSBMNBWWACEAW-PWSUYJOCSA-N 286.401 0.522 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(C[C@H]3CCOC3)C2)C1=O 107503706 PSSLGFGXHQNZHY-BXUZGUMPSA-N 281.356 0.428 0 40 CCAB C[C@H]1C[C@H](N(C)CC(=O)N2CCOCC2)CCN1C 76040385 UYUKSNYHGLYJHU-QWHCGFSZSA-N 269.389 0.260 0 40 CCAB CCn1ccc(C(=O)NCCCN2CCOCC2)n1 20441647 ZVPRFMNDXJINGW-UHFFFAOYSA-N 266.345 0.355 0 40 CCAB O=C1CNC(=O)N1C[C@H](O)COc1ccc(Cl)cc1 12773784 UTQLVRNIHDWIMN-VIFPVBQESA-N 284.699 0.632 0 40 CCAB CN(C)C(=O)c1ccc(S(=O)(=O)NC2CC2)o1 35597400 ZJZYIPGUNJRZQL-UHFFFAOYSA-N 258.299 0.422 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N(C)Cc2cccnc2)C[C@@H](C)O1 48251579 RADWXGCIVVQBRJ-VXGBXAGGSA-N 299.396 0.867 0 40 CCAB C[C@H]1C(=O)N(CCS(C)(=O)=O)C(=O)N1c1ccccc1 48599190 FLZLHEQPHOQEMT-JTQLQIEISA-N 296.348 0.888 0 40 CCAB COC(=O)c1cnc(NC(=O)c2ccc(=O)n(C)n2)s1 12906594 OYXFQLQSOZKQPW-UHFFFAOYSA-N 294.292 0.276 0 40 CCAB NCc1ccc(C(=O)N2CC[C@H](N3CCOCC3)C2)cc1 62975631 HTIHTOLHRKLDRU-HNNXBMFYSA-N 289.379 0.692 0 40 CCAB CCn1ccnc1CN1CCN([C@H]2CCOC2=O)CC1 69432874 YJTIAZZPQRKNMZ-LBPRGKRZSA-N 278.356 0.336 0 40 CCAB Cc1ccc(CNC(=O)NCCS(C)(=O)=O)s1 49518162 ZWDSRACECPWQSR-UHFFFAOYSA-N 276.383 0.900 0 40 CCAB CCNC(=O)c1nn(-c2ccccc2C)nc1CO 8613330 QAOHCUJYPWJGRO-UHFFFAOYSA-N 260.297 0.818 0 40 CCAB C[C@H](NCCN1C[C@@H](C)O[C@H](C)C1)C(=O)N1CCCC1 69513633 VBOGQKHYMPBJFN-MCIONIFRSA-N 283.416 0.696 0 40 CCAB CCCNC(=O)NC(=O)CN(CCCO)C1CC1 69973390 LLXFBTQORIJNGA-UHFFFAOYSA-N 257.334 0.069 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)NCC(C)C 4689047 KWYZBVJPGJEZEK-NSHDSACASA-N 255.362 0.359 0 40 CCAB COCCNC(=O)CN1C(=O)COc2ccc(Cl)cc21 4676880 JENLJPMLAUVHMY-UHFFFAOYSA-N 298.726 0.828 0 40 CCAB O=C(NCCCCNC(=O)[C@@H]1CCCO1)[C@@H]1CCCO1 5898524 WMWWAIPHNPZFNM-RYUDHWBXSA-N 284.356 0.357 0 40 CCAB CN(C)S(=O)(=O)c1ccccc1C(=O)N1CCOCC1 71889705 IPZXNHKVYWXDGM-UHFFFAOYSA-N 298.364 0.409 0 40 CCAB O=C(CN1CCC[C@H](c2ccn[nH]2)C1)NC[C@@H]1CCOC1 72270711 IQRFJLFYQMZIGO-STQMWFEESA-N 292.383 0.742 0 40 CCAB CN(C)S(=O)(=O)N1CC[C@H](Oc2cccnc2)C1 97015810 YOBRTJGWIOMALY-NSHDSACASA-N 271.342 0.341 0 40 CCAB CC(C)c1nccn1CC(=O)N[C@H](C)C(=O)N(C)C 97053363 FQKSUOBPDPHCLE-SNVBAGLBSA-N 266.345 0.599 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N[C@@H](CCO)C(C)(C)C)CCO1 95432882 AEXQWBZUZNPWRH-MNOVXSKESA-N 294.417 0.339 0 40 CCAB O=C(O)[C@@H]1COCCN1S(=O)(=O)c1ccc(F)cc1 88376952 NWSGLWDTCIAMNM-JTQLQIEISA-N 289.284 0.300 0 40 CCAB Cc1cccc(CNC(=O)C(=O)NC[C@@H](C)O)c1 408707108 JUAYDIKBLURKLG-SNVBAGLBSA-N 250.298 0.108 0 40 CCAB CNS(=O)(=O)CC(=O)N(C1CCCC1)C1CC1 75107591 RUXVMQICAZKHGB-UHFFFAOYSA-N 260.359 0.469 0 40 CCAB COCCC(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 72395208 JEBFKCXDLSFOGL-SNVBAGLBSA-N 294.355 0.188 0 40 CCAB COCC(=O)N[C@@H](C)c1nc(-c2cccnc2)n[nH]1 72373514 IELZKHGZWJJKHV-QMMMGPOBSA-N 261.285 0.690 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C1(CO)CO 218352586 YRFBEMPLNZGVMM-WDEREUQCSA-N 290.768 0.821 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccccc1F 72226860 CLAYOAGEBZXJAZ-UHFFFAOYSA-N 289.270 0.193 0 40 CCAB NCC(=O)N1CCN(c2ccc(Br)cn2)CC1 37811349 NTCJBEOHHPCJEW-UHFFFAOYSA-N 299.172 0.451 0 40 CCAB CC(=O)N(C)C[C@H]1CCCCN1C(=O)[C@@H](N)C(C)C 79417899 SDRROVCJKTTXHJ-OLZOCXBDSA-N 269.389 0.829 0 40 CCAB Cn1nc(CC(=O)N=c2[nH]cc[nH]2)c2ccccc2c1=O 79495426 CYBGSUBINYQVNS-UHFFFAOYSA-N 283.291 0.260 0 40 CCAB CNC(=O)[C@@]1(C)CN(c2ccc(C)nn2)CCO1 72382126 FXEGMTSTTCZLPS-GFCCVEGCSA-N 250.302 0.126 0 40 CCAB CCOC(=O)c1cn[nH]c1NC(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C 71279603 HNAVBDHTSDKGNH-YUMQZZPRSA-N 295.295 0.882 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCC(F)(F)F)N1 75171476 YRQSCQQBQUCORN-YFKPBYRVSA-N 256.249 0.287 0 40 CCAB O=C1OCC[C@H]1N1CCN(C(=O)c2ccccc2)CC1 44894263 WSVNYOGMGOHFOR-CYBMUJFWSA-N 274.320 0.760 0 40 CCAB C[C@@]1(C(=O)O)CC(c2cnc(N3CCOCC3)nc2)=NO1 226084842 XSDYYPRUTVMBBV-ZDUSSCGKSA-N 292.295 0.281 0 40 CCAB O=C1CN(C(=O)Nc2ccccc2C(=O)O)CCN1 40162930 NTLCRYDYCLNBEI-UHFFFAOYSA-N 263.253 0.349 0 40 CCAB CC(C)(C)OC(=O)N1CC(C(C(=O)O)C(=O)O)C1 44563523 WORKXXJEHCMZEG-UHFFFAOYSA-N 259.258 0.639 0 40 CCAB C[C@H]1NCCn2c(COCC(=O)N(C)C)cnc21 96109726 RMDGYTSHCQNFRP-SECBINFHSA-N 252.318 0.152 0 40 CCAB CCOCC(=O)N1CCn2cc(CN(C)C)nc2C1 96197176 JYQUWFPYSYJPTK-UHFFFAOYSA-N 266.345 0.323 0 40 CCAB COc1cccc([C@H](CNC(=O)c2cn(C)nn2)OC)c1 96390120 JWZSLJODNQJCFC-ZDUSSCGKSA-N 290.323 0.941 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)CCc2cccs2)CCO1 257241247 HXHTWSBSVQILES-CYBMUJFWSA-N 282.365 0.784 0 40 CCAB CC(=O)N1CCN(CC(=O)N(C)C)C[C@H]1c1ccccc1 257326878 WYYVDWFKSBBBSU-HNNXBMFYSA-N 289.379 0.980 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cnccn1 257331391 XSQOMHDDWIAMFK-NSHDSACASA-N 273.296 0.722 0 40 CCAB CC(C)n1nccc1C(=O)N1C[C@@H](O)[C@H](N(C)C)C1 257243518 IHIWQALDSFJWGS-VXGBXAGGSA-N 266.345 0.211 0 40 CCAB CC1CCN(CC(=O)N2CC[C@](O)(CN(C)C)C2)CC1 257316702 VGQLWJLFKQCOLP-HNNXBMFYSA-N 283.416 0.243 0 40 CCAB Cn1cc(-c2nccnc2CNC(=O)[C@H]2CCOC2)cn1 575605949 DDLQQTOGWGRLJM-JTQLQIEISA-N 287.323 0.530 0 40 CCAB CO[C@@H]1CSC2(C1)CN(S(=O)(=O)C(C)C)C2 575402884 DMWRUQQFJAVDMN-VIFPVBQESA-N 265.400 0.931 0 40 CCAB COC[C@H]1CCn2nccc2CN1S(C)(=O)=O 585098308 VUMQKFKLHAGCHP-SNVBAGLBSA-N 259.331 0.063 0 40 CCAB O=C(c1cccc(N2CCNC2=O)c1)N1CCOCC1 44850248 HKVGGXOMLKXXQA-UHFFFAOYSA-N 275.308 0.689 0 40 CCAB O=C(c1cnccn1)N1CC(C(=O)N2CCCC2)C1 70841252 FJJWMWSKYXHPSU-UHFFFAOYSA-N 260.297 0.171 0 40 CCAB O=C(N[C@@H]1CCSC1=O)c1cc2n(n1)CCCO2 90626741 UKTKIDBSIVHTLY-SSDOTTSWSA-N 267.310 0.428 0 40 CCAB COc1cc2c(cc1OC)C[C@](O)(S(=O)(=O)O)CC2 95635112 ZRVWPTZMILVXFS-GFCCVEGCSA-N 288.321 0.769 0 40 CCAB in-vitro C[C@H]1CN(C)CCN1CC1CCN(S(C)(=O)=O)CC1 85468263 QARXDLUBWMDRRZ-LBPRGKRZSA-N 289.445 0.294 0 40 CCAB O=C(O)CN1CC[C@@H](Oc2ccccc2F)C1=O 663219791 SJGGAMROKISOER-SNVBAGLBSA-N 253.229 0.890 0 40 CCAB Cc1ccc(NC(=O)C(=O)NCCN(C)C)cc1F 5251182 IOMVNZOKVRILCL-UHFFFAOYSA-N 267.304 0.750 0 40 CCAB CN(C)CCOC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5352013 CKCBIAGSBBVTDP-QGKZMRNZSA-N 253.298 0.289 0 40 CCAB Cc1nc(N2CCN(CCO)CC2)nc2c1C(=O)CCC2 13721824 NHWFBCVBFRWWIM-UHFFFAOYSA-N 290.367 0.418 0 40 CCAB N[C@H](CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)O 18077832 YUSIKYGFPXZCTH-NXEZZACHSA-N 294.332 0.464 0 40 CCAB O=C(O)c1cc(=O)n(-c2cccc(Cl)c2)c(=O)[nH]1 204665242 STEUXJFURODWKV-UHFFFAOYSA-N 266.640 0.877 0 40 CCAB CNC(=O)c1ccc(CN(C)CCS(C)(=O)=O)cc1 40466355 GJMSTJLPMJHGND-UHFFFAOYSA-N 284.381 0.523 0 40 CCAB O=C(CNC(=O)c1ccccc1)N[C@H]1CCn2nccc2C1 245093458 ROJCNTLNPDHGHR-ZDUSSCGKSA-N 298.346 0.744 0 40 CCAB CCn1c2c(ccc1=O)C[C@H](NC(=O)c1cc[nH]n1)CC2 2056210867 KKQPFMZMEOZHNJ-LLVKDONJSA-N 286.335 0.879 0 40 CCAB CN(C)[C@H]1COC2(CCN(C(=O)c3ncn(C)n3)CC2)C1 1614938159 RVCSYODGGCWJGA-LLVKDONJSA-N 293.371 0.140 0 40 CCAB O=C(NC1CCC1)[C@@H]1C[C@@]12CCN(C(=O)C1CC(O)C1)C2 1565543360 BFGGCDHLOYLQMO-ZPAUEYIPSA-N 292.379 0.665 0 40 CCAB O=C(/C=C/c1cccs1)N1CC(N2C(=O)CNC2=O)C1 390827137 FBFUEGNMXVMFOK-ONEGZZNKSA-N 291.332 0.524 0 40 CCAB COC(=O)CNC(=O)c1[nH]c(C)c(C(C)=O)c1C 30692548 KQSWPJRBLIMYMP-UHFFFAOYSA-N 252.270 0.737 0 40 CCAB Cc1ccccc1OCC(=O)NCC(=O)Nc1cn[nH]c1 51414177 WRLDZDIJFBMUFG-UHFFFAOYSA-N 288.307 0.852 0 40 CCAB O=C(O)C[C@@H]1C(=O)NC(=S)N1c1ccccc1 249256 WZKUZMPBXGKOAJ-MRVPVSSYSA-N 250.279 0.751 0 40 CCAB CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCO)cc1 1610567 RMHWEMAWLDUVOE-UHFFFAOYSA-N 286.353 0.552 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1CC(=O)N(CC2CC2)C1 32815728 AUUDADDCYBWRGO-CYBMUJFWSA-N 273.336 0.956 0 40 CCAB Cc1nn(C)c2cnn(CCCNC(=O)[C@@H]3CCCO3)c12 57279061 XZLNNICFLXRZST-LBPRGKRZSA-N 291.355 0.764 0 40 CCAB COc1ccc([C@@H]2NC(=S)N=C(N)N2)c(OC)c1OC 34927024 WMKMWYSTHRQULF-JTQLQIEISA-N 296.352 0.503 0 40 CCAB COc1cc(OC)cc(C(=O)N2CCO[C@H](C(=O)O)C2)c1 43700362 ZPYOPXUGXKYOEE-LBPRGKRZSA-N 295.291 0.629 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CCc2ccccc2)CCO1 43700423 YHPVKXYIDJQSQV-GFCCVEGCSA-N 263.293 0.931 0 40 CCAB CCn1nc(C(C)C)cc1C(=O)N1CCO[C@H](C(=O)O)C1 43702002 OOPVPOSUUGZPTA-LBPRGKRZSA-N 295.339 0.952 0 40 CCAB COc1cc(CNC(=O)NCCNC(=O)C(C)C)ccn1 26246934 HWLNZAFUJOOCPG-UHFFFAOYSA-N 294.355 0.662 0 40 CCAB Cc1nn(-c2ccccc2)c2nnc(OCCN)nc12 68602652 JXVGIPOHLWIAIX-UHFFFAOYSA-N 270.296 0.856 0 40 CCAB COc1ccc(OC)c(C(=O)NCCN2CCOCC2)c1 44999984 UTPSNVVPWKROTO-UHFFFAOYSA-N 294.351 0.766 0 40 CCAB O=C(O)[C@H]1CC(=O)N(CCc2ccc3c(c2)OCO3)C1 44979030 ZBZHMLIBVJMQJH-JTQLQIEISA-N 277.276 0.891 0 40 CCAB CNCCCNCc1ccc(OCC(=O)O)c(OC)c1 62718539 BHIACCFRPLMREF-UHFFFAOYSA-N 282.340 0.858 0 40 CCAB CCOC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2 2401395 NLUZJOIRSXXCLK-MCYUEQNJSA-N 295.335 0.368 0 40 CCAB COC(=O)N1N=C2NC[C@](O)(c3ccccc3)[C@@H]2C1=O 3469671 DHGSCKNFDQJEAM-ZANVPECISA-N 275.264 0.016 0 40 CCAB C[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)NC(N)=O 3520746 OOCDQSXQIUCXRG-QMMMGPOBSA-N 287.275 0.975 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CC[C@H]2CCCCO2)CCO1 69385984 QRFCZPLDUXLOAS-GHMZBOCLSA-N 271.313 0.648 0 40 CCAB CN(Cc1ccncc1)C(=O)Nc1cnn(CC(N)=O)c1 65496717 SPLUJFAHQOIFJK-UHFFFAOYSA-N 288.311 0.427 0 40 CCAB Cc1cccc(N(CC(N)=O)[C@H]2SC(=O)N(C)C2=O)c1 4450729 IJABXXBMBODSNT-LBPRGKRZSA-N 293.348 0.938 0 40 CCAB O=C(O)COc1ccc2nc3n(c(=O)c2c1)CCC3 8765402 SJDIONLTHCORDN-UHFFFAOYSA-N 260.249 0.806 0 40 CCAB biogenic Cn1cc(NC(=O)CCc2ccsc2)c(=O)n(C)c1=O 96418376 PYWKXLACADWUNO-UHFFFAOYSA-N 293.348 0.717 0 40 CCAB COCC(=O)NCc1ccccc1CN1CCOCC1 24378649 HQZXDKYGXVJZIU-UHFFFAOYSA-N 278.352 0.781 0 40 CCAB C[C@H](O)CN1CCN(C(=O)[C@H](C)OCC2CC2)CC1 71871381 TYMJMGSBZFQWJW-RYUDHWBXSA-N 270.373 0.327 0 40 CCAB CC[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OCC(C)C 409002083 MAKQTBMKANQLRU-UWVGGRQHSA-N 287.360 0.527 0 40 CCAB C[C@@H](C[S@](C)=O)N(C)Cc1nnnn1-c1ccccc1 97109145 XUDXAHCYMQNBLB-PRWKNARSSA-N 293.396 0.861 0 40 CCAB O=S(=O)(CC[C@H]1CCCO1)N1CC[C@H](CO)C1 95461870 RMHWYGPHWFEKGT-WDEREUQCSA-N 263.359 0.200 0 40 CCAB CC(C)[C@@H]1CN(C(=O)[C@H]2CCC(=O)N2)CCS1 98014045 VOZJOKNLXWNERA-ZJUUUORDSA-N 256.371 0.865 0 40 CCAB CN(C[C@H]1CCCN(S(C)(=O)=O)C1)c1cnn(C)c1 85822422 PINOCIBRLVUGID-LLVKDONJSA-N 286.401 0.528 0 40 CCAB COc1cc(CNCC(=O)O)ccc1OCCO 62718095 PBARTSXGPNBODI-UHFFFAOYSA-N 255.270 0.241 0 40 CCAB CCNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C 408708060 GNOKYIQNVALLQH-UHFFFAOYSA-N 277.324 0.899 0 40 CCAB CC(C)[C@H](CN(CC(N)=O)CC(N)=O)c1ccccc1 31474996 RXWRRYKAAMMKPF-ZDUSSCGKSA-N 277.368 0.699 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(C)N 129640653 RNEGZVWNYQYTSM-UHFFFAOYSA-N 260.363 0.053 0 40 CCAB COCCS(=O)(=O)NC[C@@H](c1ccccc1)N(C)C 36191777 QGGFYBJFTZFYAP-ZDUSSCGKSA-N 286.397 0.855 0 40 CCAB Cc1ccccc1S(=O)(=O)N1CCO[C@](C)(C(N)=O)C1 72379581 CYIQKGQTHAWRES-ZDUSSCGKSA-N 298.364 0.260 0 40 CCAB Cc1nn(CC(=O)O)c(N)c1I 70824721 IPNSKBSLDFFYNE-UHFFFAOYSA-N 281.053 0.463 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCCCN1 80995977 RSLDTRICNBVPJW-GHMZBOCLSA-N 254.330 0.683 0 40 CCAB CN(C)[C@H](CNC(=O)[C@H]1CCC(=O)NC1)c1ccco1 48094482 JNOOCSQDHYMXFL-WDEREUQCSA-N 279.340 0.525 0 40 CCAB COc1ccc([C@H](O)[C@@H](CO)S(C)(=O)=O)cc1 96521887 XISHJMRYWZRHCI-MNOVXSKESA-N 260.311 0.134 0 40 CCAB CC(C)c1nnc2n1C[C@H](NC(=O)[C@H]1COCCO1)CC2 97198793 NUOAHKOYKJCTFU-GHMZBOCLSA-N 294.355 0.248 0 40 CCAB CC(=O)N1CC[C@]2(COCc3c(C)nc(N(C)C)nc32)C1 96244452 AOJQLIAEHBAYQR-OAHLLOKOSA-N 290.367 0.871 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)NCC(C)(C)N)cc1 96483364 HOVIZXSNUOFAKY-UHFFFAOYSA-N 270.354 0.905 0 40 CCAB CN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccncc1F 96183769 UPUHZRAZMVNPFV-MNOVXSKESA-N 263.272 0.666 0 40 CCAB COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc[nH]1 96064675 PDOWXINCINBGLF-CHWSQXEVSA-N 291.351 0.867 0 40 CCAB CCS(=O)(=O)[C@H](CO)C(=O)c1ccccc1C 96518815 TUJPZSOAUBRGNC-LLVKDONJSA-N 256.323 0.973 0 40 CCAB CC(=O)N1CCN(Cc2ccc(C)nc2)C[C@H](C(N)=O)C1 257324156 WNKNYAHLZMBFFX-AWEZNQCLSA-N 290.367 0.156 0 40 CCAB CCO[C@@H]1CSC2(C1)CN(S(=O)(=O)CC)C2 575403243 GXVCJZDZAVQJHB-VIFPVBQESA-N 265.400 0.933 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1cccn1C 585276038 LISFGTPUAOMTEV-AWEZNQCLSA-N 279.340 0.522 0 40 CCAB Cc1c(S(=O)(=O)NC[C@@H]2CCCO2)cnn1C 13946746 BQPXKPPEYZMVQP-VIFPVBQESA-N 259.331 0.186 0 40 CCAB COCCNC(=O)c1nn(C2CCCC2)cc1N 685936054 CFAPWUNMCFSLOE-UHFFFAOYSA-N 252.318 0.957 0 40 CCAB O=C(c1cnc2nc(O)[nH]c(=O)c2c1)N1CCCC1 47477004 OEHZNZQNBPWDBP-UHFFFAOYSA-N 260.253 0.260 0 40 CCAB CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1nccn1C 95950159 VYTLKGYXHQKSBW-PWSUYJOCSA-N 278.356 0.712 0 40 CCAB COc1ccccc1OCC(=O)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468912 VAROYCQZDRZOCD-SDDRHHMPSA-N 295.335 0.322 0 40 CCAB Cc1nn(CC(=O)Nc2cccc(F)c2)c(=O)n1C 585090246 FPUQEAWUMPVOMF-UHFFFAOYSA-N 264.260 0.668 0 40 CCAB CN(C[C@@H]1COCCO1)c1ncnc2c1ncn2C 664339526 YAMNWQLNSSHXTJ-SECBINFHSA-N 263.301 0.215 0 40 CCAB O=C1C[C@@H](C(=O)O)N(C(=O)c2ccc(F)cc2)C1 5252715 HYVUUNOLYOQITO-JTQLQIEISA-N 251.213 0.694 0 40 CCAB C[C@@H](Sc1ncn(-c2ccccc2)n1)C(=O)NC(N)=O 11476283 HBAOXYNITOQJCN-MRVPVSSYSA-N 291.336 0.943 0 40 CCAB O=C(O)[C@H]1C[S@](=O)[C@H]2c3ccccc3C(=O)N12 12396506 HNMCOFXJWRAKBU-VVUZTWSUSA-N 251.263 0.357 0 40 CCAB COC(=O)Cc1cc(O)c(CC(=O)OC)cc1O 19075648 STRMOTZPJWIMQQ-UHFFFAOYSA-N 254.238 0.529 0 40 CCAB Cc1ccnn1CCNC(=O)c1cccn2nnnc12 19238524 SMIFIDNVJDETEL-UHFFFAOYSA-N 271.284 0.059 0 40 CCAB Cc1cc(C)n([C@@H](C)CNC(=O)c2cccn3nnnc23)n1 19573239 GCPUEIIUIIYKGH-NSHDSACASA-N 299.338 0.929 0 40 CCAB CNC(=O)CC1CCN(Cc2cnc(N(C)C)nc2)CC1 19748492 FCLQSWMWZZBUQN-UHFFFAOYSA-N 291.399 0.891 0 40 CCAB COCCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O 9830152 PFCURGFHKLFRDD-UHFFFAOYSA-N 291.307 0.475 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1C 13028346 HEYLUDCGZDIEQI-JQWIXIFHSA-N 299.348 0.512 0 40 CCAB in-vitro CC(C)[C@@H](OC(=O)c1ccncc1)C(=O)NC(N)=O 11082090 SISRCXUIYKGDBJ-SECBINFHSA-N 265.269 0.458 0 40 CCAB CO[C@H]1COC2(CCN(C(=O)c3ncn(C)n3)CC2)C1 1614931065 ISGGTLNQBRHCPE-SNVBAGLBSA-N 280.328 0.225 0 40 CCAB CC(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc1ccccc1 4107530 WTZFAWJRPXNOMR-GFCCVEGCSA-N 298.364 0.565 0 40 CCAB O=C(c1ccc2nccnc2c1)N1CC(Cn2ccnn2)C1 585385749 GMTKXYCMIVXDAF-UHFFFAOYSA-N 294.318 0.994 0 40 CCAB CC(C)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1 40216500 AKZGHNDOZCZDCM-UHFFFAOYSA-N 285.369 0.584 0 40 CCAB CC(=O)N(C)CC(=O)N1CCCC[C@@H]1CCC(=O)O 50921759 RMBCTYOJIYDBIK-LLVKDONJSA-N 270.329 0.711 0 40 CCAB Cc1nnc(NC(=O)NC[C@@H](C)N2CCOCC2)s1 40526510 PQODYVJAHZGJKE-MRVPVSSYSA-N 285.373 0.689 0 40 CCAB COCCN(C(=O)NC[C@H]1CCS(=O)(=O)C1)C1CC1 45673648 WOSNHXLCWZJYIW-SNVBAGLBSA-N 290.385 0.242 0 40 CCAB CSCC[C@H](N)C(=O)N[C@H](CCSC)C(=O)O 1605259 ZYTPOUNUXRBYGW-JGVFFNPUSA-N 280.415 0.389 0 40 CCAB endogenous,in-man CCn1ncc(N)c1C(=O)NCCCn1ccc(C)n1 2537355 VMLYOWOEPVQYEU-UHFFFAOYSA-N 276.344 0.810 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1 7073674 QFJDSTJUIMWSRS-VIFPVBQESA-N 254.261 0.651 0 40 CCAB CC[C@H](C)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@@H]3C1=O 100634914 KFBGPCSVPAMFAN-DMIRSCGOSA-N 265.309 0.740 0 40 CCAB CCOc1ncccc1C(=O)N[C@@H](C)CN1CCOCC1 60531508 FGBATMDDSMYHFK-LBPRGKRZSA-N 293.367 0.931 0 40 CCAB Cn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1 529764 LYXODVBFMUTHMT-SNAWJCMRSA-N 278.297 0.330 0 40 CCAB Cc1cc(Cn2nnc(-c3ccc(C(N)=O)cc3)n2)on1 8352794 VVPAAWVTQUOJAA-UHFFFAOYSA-N 284.279 0.784 0 40 CCAB C[C@H](NC(=O)NCCNc1ncccn1)[C@@H]1CCCO1 46972267 IYJCNRAVIXMLHJ-QWRGUYRKSA-N 279.344 0.755 0 40 CCAB O=C(NCCN1CCOCC1)N1CCO[C@@H]2CCC[C@@H]21 54540311 INJIKXMLVUJCTP-QWHCGFSZSA-N 283.372 0.282 0 40 CCAB O=C1CS(=O)CC(=O)N1Cc1ccc(F)cc1 1396901 FUOTTXCWJLVBTE-UHFFFAOYSA-N 255.270 0.443 0 40 CCAB CC(=O)N1CCC(C(=O)Nc2cnn(C)c2)CC1 47536569 MTGFJFUMTUBIJX-UHFFFAOYSA-N 250.302 0.617 0 40 CCAB C[C@H](O)CN1CCN(CCC(=O)NC2CCCC2)C[C@@H]1C 106906610 MAXZMHOPYZPWFU-KBPBESRZSA-N 297.443 0.822 0 40 CCAB Cn1c(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)cc(=O)n(C)c1=O 102219680 WCWJCTRLOWHBFF-BBBLOLIVSA-N 277.324 0.459 0 40 CCAB CC[C@@](C)(NC(=O)c1cnn2cccnc12)C(=O)OC 58149399 REWXMUSGSAVRBH-CYBMUJFWSA-N 276.296 0.801 0 40 CCAB CC(Nc1ncccc1C)=C1C(=O)NC(=O)NC1=O 10272054 RLQQLEASTUYLFK-UHFFFAOYSA-N 260.253 0.442 0 40 CCAB O=C(CS(=O)(=O)Cc1ccccc1)NC1CC1 36392206 KNXMNXQFLJCDJR-UHFFFAOYSA-N 253.323 0.880 0 40 CCAB COc1ccccc1CN1CC(=O)N2CSC[C@H]2C1=O 4084492 IRPBFUDDFNSHGO-NSHDSACASA-N 292.360 0.939 0 40 CCAB biogenic CC[C@H]1CN([C@@H]2CCOC2=O)CCN1CCOC 69842178 UHIUFGNBIZVZLH-NWDGAFQWSA-N 256.346 0.345 0 40 CCAB CCCc1noc(CCC(=O)N2CCC[C@H](C(N)=O)C2)n1 65422778 FFTSKCGZEUWVKH-JTQLQIEISA-N 294.355 0.679 0 40 CCAB CC(C)(C)n1nnn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S 6659624 XIBOMRHDBZUGHP-NBEYISGCSA-N 284.341 0.819 0 40 CCAB COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 16277057 RBRKKBWHYUKCRS-UHFFFAOYSA-N 252.201 0.815 0 40 CCAB CCCc1cc(CN(C)C(=O)[C@@H]2COC(=O)N2)n[nH]1 71763014 KKJUQCDFXIHVEK-JTQLQIEISA-N 266.301 0.429 0 40 CCAB CC(=O)c1cn(Cc2cc(C)on2)c(=O)n(C)c1=O 96469087 SQZGTQDSHOPWTA-UHFFFAOYSA-N 263.253 0.094 0 40 CCAB Cn1nc(C(=O)N2CCOC3(CCCC3)C2)ccc1=O 84303268 TXZCZFLKQPZFKM-UHFFFAOYSA-N 277.324 0.566 0 40 CCAB CC(C)[C@H]1CN(C)CCN1c1ccc2nnnn2n1 78022651 FSDXSEKLZPEFSM-SNVBAGLBSA-N 261.333 0.296 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(CC3CCOCC3)C2)C1=O 84597334 NWTHJJZIZCPXBA-HNNXBMFYSA-N 295.383 0.818 0 40 CCAB O=C([C@@H]1CCOC1)N1CCN([C@H]2CCC[C@@H]2O)CC1 78788641 QWIAKYYSCRGSEY-AGIUHOORSA-N 268.357 0.081 0 40 CCAB COC(=O)[C@@H](C)[C@H](C)OC(=O)C1CCN(C(C)=O)CC1 95432675 RSMIRXUVRIOXGZ-UWVGGRQHSA-N 285.340 0.986 0 40 CCAB NC(=O)[C@H](c1ccc(F)cc1)N1CCC[C@H](O)C1 73342026 IJWAEAVZLXTLLY-RYUDHWBXSA-N 252.289 0.809 0 40 CCAB CCOCC(=O)N1CC2(C[C@@H](COC)CCN2C)C1 306143888 YPPXBVMNZWVIQR-LBPRGKRZSA-N 270.373 0.592 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(CO)C(=O)O 218440455 FTMADECGCVDSAP-JFGNBEQYSA-N 288.296 0.399 0 40 CCAB NCC(=O)NCC(=O)NC(=O)c1ccc2ccccc2c1 79670273 MCDKRUJTZIZMGV-UHFFFAOYSA-N 285.303 0.171 0 40 CCAB O=C([C@@H]1CCCN(c2cccnn2)C1)N1CCC(O)CC1 72366440 SMFODOJELSAYNW-GFCCVEGCSA-N 290.367 0.676 0 40 CCAB CC1CCN(C(=O)CN2CCC[C@@H](CO)C2)CC1 47916191 YHQRZFSIZDCWOG-CYBMUJFWSA-N 254.374 0.949 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)CN1 42769523 IIANELGQDRUSLM-UWVGGRQHSA-N 250.254 0.142 0 40 CCAB O=C(NCCn1nnc2ccccc2c1=O)c1ccccn1 225797295 OXYAFKJXZFBNKL-UHFFFAOYSA-N 295.302 0.617 0 40 CCAB O=C(NC[C@H](O)c1ccoc1)C(=O)NCC(F)(F)F 75172006 LNGGZYNTULIZBX-ZETCQYMHSA-N 280.202 0.108 0 40 CCAB O=C(NCC[C@@H](O)c1ccco1)C(=O)NC[C@@H]1CCCO1 77112543 NRHHKTLPSNZSAP-WDEREUQCSA-N 296.323 0.115 0 40 CCAB Cc1nc(=NC(=O)c2c[nH]nc2[C@H]2CCOC2)s[nH]1 333023188 JXPYLVSOIQTGEA-ZETCQYMHSA-N 279.325 0.748 0 40 CCAB CC(C)N1CCN(c2ncc(C(=O)O)cn2)CC1 96511724 YGDLCHDQQXEHMP-UHFFFAOYSA-N 250.302 0.705 0 40 CCAB COC(=O)CCN1CCN(CC2CCCC2)C(=O)C1 95436532 GJSFWUKEZTUYEQ-UHFFFAOYSA-N 268.357 0.884 0 40 CCAB CS(=O)(=O)N1CC[C@]2(C[C@@H](Oc3ccccn3)CO2)C1 96107841 KFSUTXRHNIYTRT-YPMHNXCESA-N 298.364 0.653 0 40 CCAB CN1C[C@@H]2COCCN2C2(C1)CN(CC1CCOCC1)C2 604381831 QSINIHRFYDIRLI-OAHLLOKOSA-N 295.427 0.114 0 40 CCAB biogenic,in-vitro Nc1cccc([C@H]2CN(C(=O)c3ccncn3)CCO2)n1 257283985 PATXTLZWHQXHGD-GFCCVEGCSA-N 285.307 0.668 0 40 CCAB CN(C)[C@@H]1CN(C(=O)/C=C/c2ccccc2)C[C@H]1O 257205369 AYSSYTQVXSBIAM-SJXIGLKTSA-N 260.337 0.833 0 40 CCAB Cc1c[nH]c([C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)n1 257248420 JDQPGLVEFFWFNI-JTQLQIEISA-N 295.368 0.630 0 40 CCAB CC(C)[C@@H](NC(=O)c1ccc2[nH]c(=O)n(C)c2c1)C(=O)O 263293537 XEUPWUUQWBJXSK-LLVKDONJSA-N 291.307 0.706 0 40 CCAB COC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@@H](CO)C1 390737904 JWUKOWKUAPSHEH-LYWQIFSTSA-N 259.302 0.825 0 40 CCAB Cn1cnc(C(=O)N2CC[C@H]3[C@H]2CC(=O)N3CC2CC2)n1 585107665 NGHMYXQOULOJDN-WDEREUQCSA-N 289.339 0.041 0 40 CCAB COCC(=O)N1Cc2ccnn2CC[C@H]1CN(C)C 585098056 SUBHYPDDIMXEDU-NSHDSACASA-N 266.345 0.192 0 40 CCAB COC[C@@H]1CCn2nccc2CN1C(=O)CN(C)C 585096878 DYGFBURSNDCGJE-LBPRGKRZSA-N 266.345 0.192 0 40 CCAB C[C@H]1CCCCN1CCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 46860467 UKPMIGCMXAYJQD-QWHCGFSZSA-N 293.411 0.988 0 40 CCAB O=C(Nc1cnn([C@H]2CCOC2)c1)N1CCOCC1 96123241 DLLFALLXYQPHEU-NSHDSACASA-N 266.301 0.709 0 40 CCAB Cc1cccc(C)c1NC(=O)C(=O)NCCN(C)C 5184241 LLOJOUXLPHRAJU-UHFFFAOYSA-N 263.341 0.920 0 40 CCAB O=C1O[C@@]2(O)c3ccccc3C(=O)N2N2CCCC[C@@H]12 5015073 SFECTOIPTKMXGH-FZMZJTMJSA-N 274.276 0.571 0 40 CCAB CCOC(=O)[C@H]1CN(c2ccc(OC)cc2)C(=O)C1=O 5952967 IAAAXZYJQGBCNR-NSHDSACASA-N 277.276 0.790 0 40 CCAB NC(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)O 13545206 WSDWRFQYFHCSDA-SECBINFHSA-N 250.254 0.135 0 40 CCAB CS(=O)(=O)N1CCC[C@H](Oc2ccncc2)C1 575605016 KMSCKKFHDHOVRH-NSHDSACASA-N 256.327 0.884 0 40 CCAB C[C@@H](O)CN1CC2=C(C1=O)[C@@H](c1ccccc1)NC(=O)N2 7990993 CWTLIUDNTWYXGB-NOZJJQNGSA-N 287.319 0.518 0 40 CCAB O=C(N[C@H]1CN[C@@H](CO)C1)OCc1ccccc1 39952211 NILUSIZGSVKKLJ-VXGBXAGGSA-N 250.298 0.636 0 40 CCAB in-vitro C[C@]1(C(=O)NC2Cc3ccccc3C2)CNCCO1 257291878 QJAHFASWHZUGPA-OAHLLOKOSA-N 260.337 0.649 0 40 CCAB COCCCNC(=O)CNC(=O)c1ccccc1 28202709 PEJIGTJEOLFNON-UHFFFAOYSA-N 250.298 0.569 0 40 CCAB C[C@H](C(=O)Nc1ccccc1)N1CCN(CCO)CC1 38536819 GCKUQYBMYGZQCK-CYBMUJFWSA-N 277.368 0.624 0 40 CCAB Fc1cnc(N2CCC[C@]3(CNCCO3)C2)nc1 96226802 YNFWFGWXAAOCQT-LBPRGKRZSA-N 252.293 0.575 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1 617648 XFUYRYWECQBWRT-WDEREUQCSA-N 255.314 0.967 0 40 CCAB O=C([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1 20789891 DQQHDFSWPHQRBE-HNNXBMFYSA-N 290.363 0.919 0 40 CCAB COC(=O)C(O)(C(=O)OC)c1ccc(N(C)C)cc1 3845383 OHNTUIUQVNMJHY-UHFFFAOYSA-N 267.281 0.286 0 40 CCAB Cc1ccc(F)c(C(=O)NCC(=O)NCC(=O)O)c1 52980881 LKRDNZTVJNBFQP-UHFFFAOYSA-N 268.244 0.065 0 40 CCAB Cn1nnc(NC(=O)COc2ccc(Cl)cc2)n1 558069 WBZOTQKPGIOUPP-UHFFFAOYSA-N 267.676 0.881 0 40 CCAB COCCN1CCN(CC(=O)N(C)Cc2ccco2)CC1 54187835 ZAMSEFBMCHXZOO-UHFFFAOYSA-N 295.383 0.502 0 40 CCAB CC[C@@H]1CN(C(=O)CN2CSCC2=O)C[C@@H]1N(C)C 89948417 BPTRSMSBGIZEHD-MNOVXSKESA-N 285.413 0.318 0 40 CCAB N=C(N)NC(=N)N1CCN(Cc2ccccc2)CC1 34079599 MJUZTDLJSVTNAV-UHFFFAOYSA-N 260.345 0.222 0 40 CCAB COC(=O)c1c[nH]nc1S(=O)(=O)N1CCC[C@H](C)C1 57478151 BCUGOLHVZUZPIB-QMMMGPOBSA-N 287.341 0.617 0 40 CCAB Cn1ccc(NC(=O)CNC(=O)COc2ccccc2)n1 24479140 PLYBMILUWQURJA-UHFFFAOYSA-N 288.307 0.554 0 40 CCAB C[C@H](C(=O)NC1CC1)S(=O)(=O)c1ccccn1 47620831 PBOYZABXKVSXCH-MRVPVSSYSA-N 254.311 0.522 0 40 CCAB CCN(CC)CCN[C@H](C)C(=O)NC[C@H]1CCCO1 22586288 GMFQRXLSWZMPJG-CHWSQXEVSA-N 271.405 0.602 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)CN1 47703746 BOKGBUFPRHDMFB-SNVBAGLBSA-N 276.292 0.558 0 40 CCAB Cc1ccc(S(=O)(=O)c2cn(C)c(=O)[nH]2)cc1 1403988 QJXXOHLXEROGRF-UHFFFAOYSA-N 252.295 0.855 0 40 CCAB CC[C@@]1(C)NC(=O)N(CC(=O)O[C@H](C)C(C)=O)C1=O 57531254 MRHJYCVVFDVKCL-PRHODGIISA-N 270.285 0.228 0 40 CCAB C[C@@]1(NC(=O)c2cccc(C(=O)O)n2)CCS(=O)(=O)C1 44882911 FBIRCVZJEOEZGV-GFCCVEGCSA-N 298.320 0.087 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)c1ccc2[nH]cnc2c1 36166505 XMWKKDNFUSZHDO-NSHDSACASA-N 258.281 0.653 0 40 CCAB O=C1CNC(=O)N1C[C@@H](O)COc1ccc(Cl)cc1 12773780 UTQLVRNIHDWIMN-SECBINFHSA-N 284.699 0.632 0 40 CCAB Cc1csc(CNC(=O)NCc2nnc3n2CCC3)n1 48349588 XQPMCHUVDRGCCG-UHFFFAOYSA-N 292.368 0.989 0 40 CCAB CCNC(=O)c1ccc(CNS(=O)(=O)N(C)C)cc1 48667113 KFNMLAGNLLWFRG-UHFFFAOYSA-N 285.369 0.332 0 40 CCAB Cc1csc(NC(=O)C2=NN(C)C(=O)CC2)n1 13006614 XCYURGNVBHCQFV-UHFFFAOYSA-N 252.299 0.998 0 40 CCAB Cn1ncc2c(NCCNc3ncccn3)ncnc21 49000188 HPXGCAPDCSCDSX-UHFFFAOYSA-N 270.300 0.677 0 40 CCAB C[C@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)N(S(N)(=O)=O)CC2 49317329 OUXAVUJELPJQKE-KWQFWETISA-N 295.364 0.847 0 40 CCAB Cc1nc(S)sc1CC(=O)N[C@@H]1CCCNC1=O 49499483 XAUQAQDKILMUAD-SSDOTTSWSA-N 285.394 0.678 0 40 CCAB Nc1nccnc1C(=O)NCCCOC[C@H]1CCCO1 65566261 SKAYYJVXOXVUPG-SNVBAGLBSA-N 280.328 0.374 0 40 CCAB COc1cc(C[C@H](O)CO)c(OC)c2c1OCO2 14988201 KHRJUDSEFYIHFT-QMMMGPOBSA-N 256.254 0.328 0 40 CCAB COc1cccc(/C=c2\sc3ncnn3c2=O)c1 16732956 GPAILHIWTYCPLM-POHAHGRESA-N 259.290 0.707 0 40 CCAB Cc1cc(NC(=O)C[C@@H]2CCCCO2)nc(=O)[nH]1 96007574 FVLOKGVTGVQROI-VIFPVBQESA-N 251.286 0.976 0 40 CCAB Cn1ncc2[nH]c(C(C)(C)CN3CCOCC3)nc21 19638187 CFWCMGNYRDSZTD-UHFFFAOYSA-N 263.345 0.906 0 40 CCAB Cn1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)n1 9338456 XAUMEFRBSFBFRJ-UHFFFAOYSA-N 294.292 0.655 0 40 CCAB CC[C@H](C(=O)N(C)Cc1cnc(N(C)C)nc1)N(C)C 96500317 VODPGHPTMKBFOO-GFCCVEGCSA-N 279.388 0.841 0 40 CCAB Cn1c(N)c(CNc2ccc(Cl)cc2)c(=O)[nH]c1=O 97166260 ZYRXTGOYMZIGJA-UHFFFAOYSA-N 280.715 0.921 0 40 CCAB COCc1nc(C)cc(N[C@H]2CCC[C@@H]2C(N)=O)n1 95415011 HKGCYASDNFRBLI-UWVGGRQHSA-N 264.329 0.997 0 40 CCAB COCCS(=O)(=O)NC[C@](C)(O)c1cccs1 95461903 PPIUCYVLIHKYKY-JTQLQIEISA-N 279.383 0.521 0 40 CCAB Cc1ccc(C(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)cn1 98010418 UMFXQNNWDKXECI-CYBMUJFWSA-N 299.334 0.659 0 40 CCAB CC(C)N1CCC[C@H](CNC(=O)c2ccc(=O)n(C)n2)C1 95956802 VOXREUVPPBHNTD-GFCCVEGCSA-N 292.383 0.631 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CN)C(=O)O 218578641 DIXPNMYYHODTFO-JFGNBEQYSA-N 287.312 0.366 0 40 CCAB COCC(=O)N[C@@H]1CCN(c2ccc(C)cc2)C1=O 75520858 JEPNQCAXRCHXCK-GFCCVEGCSA-N 262.309 0.863 0 40 CCAB CC(=O)N(C[C@H]1CCCN1C(=O)[C@H](C)N)C1CC1 79417760 SFPGMBZHLNNHAB-JOYOIKCWSA-N 253.346 0.336 0 40 CCAB O=S(=O)(/C=C/c1ccccc1)N1CCNCC1 36021314 RKZQNDSKKYMCBA-IZZDOVSWSA-N 252.339 0.892 0 40 CCAB Cc1nccc([C@@H]2CN(C(=O)CN(C)C)CCO2)n1 72385964 GEENSMOCFDXTMZ-LBPRGKRZSA-N 264.329 0.247 0 40 CCAB CCNC(=S)NCCN1CCN(c2ncccn2)CC1 44241695 ZRKAWZULHYQHSN-UHFFFAOYSA-N 294.428 0.083 0 40 CCAB CNC(=O)[C@@H](C)n1c(C(F)(F)F)ccc(N)c1=O 95097763 MQMUCOITZKLCOE-RXMQYKEDSA-N 263.219 0.756 0 40 CCAB O=C(NCc1cccnc1)N1C[C@@H]2[C@@H](C[C@@H](F)[C@@H]2O)C1 96261806 SUZIRBRIIBOETG-UMSGYPCISA-N 279.315 0.942 0 40 CCAB CC1(C)C(=O)Nc2ccc(NC(=O)COCC(=O)O)cc21 96509662 REPCMNYDYJAKHZ-UHFFFAOYSA-N 292.291 0.956 0 40 CCAB CC(=O)N1Cc2ncn(C)c2[C@@H](C(=O)NCC2CCC2)C1 248050425 QUMLNXOUWTVBMT-LBPRGKRZSA-N 290.367 0.782 0 40 CCAB Cc1cccc(CNC(=O)C(=O)NCCCN(C)C)c1 243050392 IENSLUSOKCVDTK-UHFFFAOYSA-N 277.368 0.679 0 40 CCAB O=C(C[C@@H]1CNCc2ccnn21)NCCc1ccncc1 247863237 NKTQFRHSHROLSU-CQSZACIVSA-N 285.351 0.671 0 40 CCAB O=C(Cn1cc(Cl)cn1)N1CC[C@]2(CCCO2)C(=O)C1 585288637 GCCAOKIDCQASMS-CYBMUJFWSA-N 297.742 0.887 0 40 CCAB COCCc1cnc2n1CCN(CC(=O)N(C)C)[C@@H]2C 585096931 CSRFNELAUDHZNZ-LLVKDONJSA-N 280.372 0.537 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)c2ccc(C)nc2)[C@@H]1O 585286560 LGQZQTOPUAEQGQ-UPJWGTAASA-N 280.324 0.142 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1Cc1c(C)n[nH]c1C 585277930 YYQKRNGRWBYEQI-CQSZACIVSA-N 280.372 0.883 0 40 CCAB COC(=O)CN1C(=O)N[C@@](C)(c2ccncc2)C1=O 19460093 KWOKEFNZDBPMLM-LBPRGKRZSA-N 263.253 0.022 0 40 CCAB Cn1cc(C(=O)NCC2CCN([C@@H]3CCOC3)CC2)nn1 575608784 VEQQVBUCWHGKPQ-GFCCVEGCSA-N 293.371 0.046 0 40 CCAB CCc1ncnc(N2C[C@@H]3C(=O)N(C)C(=O)[C@H]3C2)c1F 1888834400 MEQMRRLZLOIHRL-YUMQZZPRSA-N 278.287 0.229 0 40 CCAB O=C(NCCNC(=O)c1ccc[nH]c1=O)c1ccccc1 24752087 UXGKMEYERDVQMQ-UHFFFAOYSA-N 285.303 0.535 0 40 CCAB O=S(=O)(NCCSC1CCCC1)N1CCOCC1 32825869 FYGXJIUQYFKRMZ-UHFFFAOYSA-N 294.442 0.829 0 40 CCAB Cc1oc(CNC(=O)[C@H]2COCCO2)cc1C(=O)O 38059827 IAJDSEJRVVWLMR-SNVBAGLBSA-N 269.253 0.318 0 40 CCAB COc1cccc(C(=O)N2CCN(CCCO)CC2)c1 32761099 WEZLLRJBGBFLFO-UHFFFAOYSA-N 278.352 0.835 0 40 CCAB COCCNC(=O)C1(Nc2nccs2)CCNCC1 2055745537 IBYHTBJGNYWFIA-UHFFFAOYSA-N 284.385 0.440 0 40 CCAB CCN[C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 5257851 CZGSLLKTUAEIJC-JTQLQIEISA-N 252.270 0.784 0 40 CCAB COc1ccc(CCNC(=O)[C@H](N)CC(=O)O)cc1 83483625 VINOVBJBBIVVOJ-LLVKDONJSA-N 266.297 0.156 0 40 CCAB O=C(NC1CCN(c2ccc3nnnn3n2)CC1)C1CC1 30524742 WGKXBHQAFGTWGG-UHFFFAOYSA-N 287.327 0.014 0 40 CCAB C[C@H](C(=O)NCc1ccnc(-n2cccn2)c1)n1cncn1 40512336 IXSNPUIWAXTHSD-LLVKDONJSA-N 297.322 0.736 0 40 CCAB CCCCN(C)S(=O)(=O)N1CCCN(C(C)=O)CC1 40511332 NGGAMGBKLDHPML-UHFFFAOYSA-N 291.417 0.517 0 40 CCAB O=C(NCCCn1cccn1)c1cnn2cccnc12 45901369 NZMIIDQDBKDQIC-UHFFFAOYSA-N 270.296 0.746 0 40 CCAB CC(=O)Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O 1344689 AYXJSRKOEHOXKT-UHFFFAOYSA-N 287.254 0.705 0 40 CCAB CC(C)C[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CO 1687641 VBBSHWTZVZMKHA-MNOVXSKESA-N 256.346 0.724 0 40 CCAB Cn1ccc(CN2CCN(CC3CC3)CC2)cc1=O 52165659 YOEMIYLIMZIELN-UHFFFAOYSA-N 261.369 0.913 0 40 CCAB C[C@@H](C(N)=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 32777308 SSWGCPJOKOCZLI-NSHDSACASA-N 293.342 0.847 0 40 CCAB C[C@H]1C[C@@H](OC(=O)c2ccc(S(C)(=O)=O)cc2)C(=O)O1 32736503 QUIBOZJDUOPKRN-GZMMTYOYSA-N 298.316 0.951 0 40 CCAB CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)CCO2 9828164 UXTDSFQMKRWEMB-UHFFFAOYSA-N 284.337 0.913 0 40 CCAB CC(C)CN1CCO[C@@H](CNC(=O)c2nccnc2N)C1 22693761 UWFHCZADDCOYRR-NSHDSACASA-N 293.371 0.145 0 40 CCAB NC(=O)CN1CCN(c2ncnc3cccc(F)c23)CC1 54055588 PVDOIEOLTQWJED-UHFFFAOYSA-N 289.314 0.376 0 40 CCAB Cc1nn(C)c(Cl)c1C(=O)NCC(=O)NC(C)C 54641971 DTNUOCKEFFGNEJ-UHFFFAOYSA-N 272.736 0.636 0 40 CCAB NC(=O)c1cc(NC(=O)Cn2cccnc2=O)ccc1F 25145562 WMLMXUXKEPNOJK-UHFFFAOYSA-N 290.254 0.120 0 40 CCAB CN1CC[C@@](O)(c2ccccc2)[C@H](C2(O)CCNCC2)C1 104840349 IJTAYSRETIZKPK-DOTOQJQBSA-N 290.407 0.940 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2cc(F)ccc2F)CCO1 43700654 BUXDNWGUPFCEKX-JTQLQIEISA-N 271.219 0.890 0 40 CCAB COC(=O)[C@@H](CC(C)C)NC(=O)CN1CSCC1=O 35162804 XCIHJTXUJJGIEC-SECBINFHSA-N 288.369 0.223 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2nc(C)no2)c2ccccc2O1 27467022 YLIJYEAMQRZSTK-LBPRGKRZSA-N 288.307 0.892 0 40 CCAB Cc1cc(NC(=O)NC[C@@H](O)COCC2CC2)no1 58169215 FVXTXPUJSUITLR-SNVBAGLBSA-N 269.301 0.892 0 40 CCAB O=C(NCc1ccccn1)[C@@H]1CCO[C@@H]2CCNC[C@H]21 306134863 OADNEGGMKLLBMJ-HZSPNIEDSA-N 275.352 0.712 0 40 CCAB Cc1ccc(C)c(OC[C@H](O)CN2C(=O)N[C@H](C)C2=O)c1 12901245 VQHQDFTVKFOFAK-VXGBXAGGSA-N 292.335 0.983 0 40 CCAB Nc1cc2c(nn1)CCN(C(=O)c1ccc3c(c1)OCO3)C2 70037599 NXOSWANOLAARAJ-UHFFFAOYSA-N 298.302 0.986 0 40 CCAB C[C@H]1CCCC[C@]12NC(=O)N(CCS(C)(=O)=O)C2=O 49001947 WIRBBRYNQUPXIX-CABZTGNLSA-N 288.369 0.532 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCCC2=CCCCC2)C1 13692727 DDEUBSYFGWSEHO-NWDGAFQWSA-N 259.371 0.624 0 40 CCAB O=C(O)c1ccc(N2CCN(CCO)CC2)cc1 8418674 BEQXROVHHVUMIU-UHFFFAOYSA-N 250.298 0.499 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 21924470 DOCQXYFGVDSSKV-LBPRGKRZSA-N 295.364 0.906 0 40 CCAB O=c1c2cnn(CCO)c2ncn1CCc1ccccc1 5271371 ZPCDNFNUEAYTRE-UHFFFAOYSA-N 284.319 0.828 0 40 CCAB O=C(O)c1cccc(NC(=O)c2n[nH]c(-n3cnnc3)n2)c1 4772720 JGTCMCVJBJKSBL-UHFFFAOYSA-N 299.250 0.336 0 40 CCAB Cc1ccc2nc(N3CCN(C)CC3)c(C=O)c(=O)n2c1 4898013 DFCILDZWKMPHIM-UHFFFAOYSA-N 286.335 0.567 0 40 CCAB CN(C)CCCNCc1ccc2c(c1)n(C)c(=O)n2C 4993725 BSHDWCZKSZKATR-UHFFFAOYSA-N 276.384 0.918 0 40 CCAB CC(=O)[C@@H](C)NC(=O)CN1C(=O)c2ccccc2C1=O 9193556 KOYOHIIMXOZEPK-MRVPVSSYSA-N 274.276 0.376 0 40 CCAB COc1ccccc1S(=O)(=O)N[C@@H](CN)C1CC1 87384077 JOEDUUYUKFGUPW-JTQLQIEISA-N 270.354 0.711 0 40 CCAB C[C@@H](NC(N)=O)C(=O)N(C)CCN(C)c1ccccc1 71886496 KGNNZJDNFVIFDU-LLVKDONJSA-N 278.356 0.638 0 40 CCAB CCN1CCN([C@@H](C)C(=O)Nc2cc(C)on2)CC1 22585939 HJMGKEKERTXETL-NSHDSACASA-N 266.345 0.948 0 40 CCAB Cc1n[nH]cc1CNC[C@@H]([C@@H]1CCOC1)N1CCOCC1 97159501 WQIFYWIFRIPBRH-HIFRSBDPSA-N 294.399 0.545 0 40 CCAB CN1CCN(C(=O)[C@H]2CC23CCNCC3)C(C)(C)C1=O 94866120 XFLDDVFWQGVLTE-LLVKDONJSA-N 279.384 0.455 0 40 CCAB COC(=O)CN(C)C(=O)c1cccc(-n2cccn2)n1 95399047 QJCSJQJBMBEHIO-UHFFFAOYSA-N 274.280 0.512 0 40 CCAB CC[C@H]1CN(C(=O)c2cnns2)C[C@H]1N1CCOCC1 84736137 GVMUAHLKLNRWNV-WDEREUQCSA-N 296.396 0.721 0 40 CCAB CC[C@H](OC1CCCCC1)C(=O)NCCc1n[nH]c(=O)[nH]1 95415543 VYDHDVOVDNMVPD-NSHDSACASA-N 296.371 0.885 0 40 CCAB COC[C@H](O)CNC(=O)[C@H](C)N1CCCCCC1 95429396 WYTTVYNOQWFXJX-NWDGAFQWSA-N 258.362 0.374 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1 95966219 OLMLJSUORMIGSN-LBPRGKRZSA-N 262.309 0.550 0 40 CCAB O=C(NCCO)c1ccc(OCCC2OCCCO2)cc1 75110121 IJZJZYWUDFVBLX-UHFFFAOYSA-N 295.335 0.941 0 40 CCAB Cc1ccc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1C 62710232 SVLRNCMJJMEVAH-UHFFFAOYSA-N 261.237 0.236 0 40 CCAB COc1ccc(Cc2ncc(CC(=O)O)c(=O)[nH]2)cc1 65336636 NDEFWBGIVWVZKN-UHFFFAOYSA-N 274.276 0.996 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C(=O)O 218595226 PHVWBXUKFDLYLZ-KKZNHRDASA-N 273.285 0.118 0 40 CCAB Cn1cc(C(=O)Nc2nc3c(s2)COCC3)nn1 75166211 HRVFRERYEKWWER-UHFFFAOYSA-N 265.298 0.597 0 40 CCAB O=C(Cn1cccn1)NCc1ccc2c(c1)OCO2 32491678 KXRUMHQFRRVIAY-UHFFFAOYSA-N 259.265 0.928 0 40 CCAB CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C 37868595 RDLZNCHACVMZLT-UHFFFAOYSA-N 266.301 0.150 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)CN)C1 79390189 UXUUHJYPZNBSOT-VIFPVBQESA-N 257.334 0.461 0 40 CCAB COC[C@](C)(O)CNC(=O)C(=O)NCc1ccc(C)cc1 70643975 NBCBYAGQTJEWSN-OAHLLOKOSA-N 294.351 0.125 0 40 CCAB COc1cc(CCC(=O)N2CCn3nc(C)nc3C2)on1 72397757 QYZGBCBXNULOIB-UHFFFAOYSA-N 291.311 0.558 0 40 CCAB COC[C@H](C)Nc1ccc(C(=O)O)cc1S(N)(=O)=O 217405438 IHJKJNWOVWWUFP-ZETCQYMHSA-N 288.325 0.479 0 40 CCAB CCNC(=O)[C@@H]1CC(c2cnc(OC)nc2)=NO1 226079022 IAAQJCTUMXYAQP-VIFPVBQESA-N 250.258 0.114 0 40 CCAB CC1(C)[C@@H]2CC[C@@](C(=O)N3CCNCC3)(C2)[C@@H]1O 85385583 YVNWYOLVTQVMRX-JTNHKYCSSA-N 252.358 0.605 0 40 CCAB O=C(NCc1ccc(F)cc1)C1=NO[C@]2(CCNC2)C1 96157284 SAJPMGLWETWVQR-CQSZACIVSA-N 277.299 0.950 0 40 CCAB COc1ccc(N2CCC[C@@H](C(=O)NC3CC3)C2)nn1 96223550 GJTUHPSVWAOCQS-SNVBAGLBSA-N 276.340 0.980 0 40 CCAB O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1ccc2c(c1)OCO2 257256058 KJXWVICUCFBHRK-KBVBSXBZSA-N 265.265 0.029 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)CCOc2ccccc2)C[C@H]1O 257231264 GFZFBPSUCJUIAF-ZIAGYGMSSA-N 292.335 0.163 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)c1cnccn1 257289218 PXPHFQSREDRPTQ-RAIGVLPGSA-N 287.323 0.558 0 40 CCAB CC1=C(Br)CN(CCC(=O)NC(N)=O)CC1 281154414 PLVOGWQEQZLRBS-UHFFFAOYSA-N 290.161 0.946 0 40 CCAB COCCOc1ccc(NC(=O)NCc2nc[nH]n2)cn1 67541535 MUPKDXZRYFECNA-UHFFFAOYSA-N 292.299 0.547 0 40 CCAB CCN(CC)S(=O)(=O)NCCN1CCC[C@@H](C)C1 69418995 JNVLCGFMXIZIFK-GFCCVEGCSA-N 277.434 0.895 0 40 CCAB CCO[C@H](C)C(=O)N1CCN(CC(C)(C)O)CC1 69917721 MEMXGWSPIQJBMK-LLVKDONJSA-N 258.362 0.327 0 40 CCAB Cc1cc(=O)n(CC(=O)N2[C@H]3C=CC[C@H]2CC3)cn1 585380175 SSVANTQNVILFKZ-RYUDHWBXSA-N 259.309 0.871 0 40 CCAB CC(C)N1CC[C@@H](N2CCCC3(C2)OCCO3)C1=O 90562762 LYUIHGIJCZUIRD-GFCCVEGCSA-N 268.357 0.835 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)c1c(Cl)nc2ccccn12 1548447993 AZGHRTRMVRASTA-DTWKUNHWSA-N 294.742 0.704 0 40 CCAB O=C(CNc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 16789851 XHKSLTHVOPSJCO-LLVKDONJSA-N 268.338 0.402 0 40 CCAB Cc1ncc(C(=O)N2CC[C@@H](C(=O)N(C)C)C2)c(C)n1 19745485 GQOQNYPUYBDECT-LLVKDONJSA-N 276.340 0.644 0 40 CCAB NCC(=O)NC[C@H]1CC[C@@H](Oc2ccccc2)[C@@H]1O 643585245 YVGIFMMMIPOWHQ-MPKXVKKWSA-N 264.325 0.280 0 40 CCAB CS(=O)(=O)c1ccc(NC(=O)Cn2ccnc2)cc1 10809888 HQETUJMAKQGOLS-UHFFFAOYSA-N 279.321 0.925 0 40 CCAB C[C@H]1CCCN(Cc2cc(=O)n(C)c(=O)n2C)C1 11234755 VTESQEXOSOCCKI-JTQLQIEISA-N 251.330 0.316 0 40 CCAB COc1cc(CNc2ccc3nnnn3n2)ccn1 23042604 ZKGNLLMBARTEOP-UHFFFAOYSA-N 257.257 0.535 0 40 CCAB CCNC(=O)[C@H]1Cc2ccccc2N1C(=O)COC 10256011 JAQKZHXOEUIPPY-GFCCVEGCSA-N 262.309 0.727 0 40 CCAB CN(C)Cc1cnc2n1CCN(C(=O)C1CC1)CC2 2055772234 LBCWTLVLPHTLQI-UHFFFAOYSA-N 262.357 0.739 0 40 CCAB CC(=O)N1CC[C@@H]2OCCN(CCN(C)C)[C@H]2CC1 2055746150 ROEJBZQFORDZEB-KBPBESRZSA-N 269.389 0.260 0 40 CCAB O=C(Cn1ncccc1=O)N[C@@H]1CCN(c2ccccn2)C1 206828773 UPOSEXUSVUAYIY-GFCCVEGCSA-N 299.334 0.033 0 40 CCAB C[C@H](O)CN1CCC(CN(C)CCS(C)(=O)=O)CC1 69658857 LEINZTQERGHSRM-LBPRGKRZSA-N 292.445 0.056 0 40 CCAB CC(C)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 967939 HHRNQOGXBRYCHF-LBPRGKRZSA-N 288.369 0.795 0 40 CCAB in-man COc1ccccc1N1C(=O)C(=O)[C@@H](C(C)=O)C1=O 1573061 ZOZISCCEAOGADR-SNVBAGLBSA-N 261.233 0.343 0 40 CCAB CC(=O)c1ccccc1S(=O)(=O)NCC(=O)O 2619073 KUNCUDGSMSRBPM-UHFFFAOYSA-N 257.267 0.252 0 40 CCAB Cc1csc(CNC(=O)[C@H]2CC(=O)N(C)C2)n1 46334755 IVMIHPSQBJIOGZ-QMMMGPOBSA-N 253.327 0.546 0 40 CCAB C[C@@H]1C[C@H]1C(=O)OCC(=O)NC(=O)NCc1ccco1 2640329 UDWDRPWFRONUER-PSASIEDQSA-N 280.280 0.805 0 40 CCAB CC1(C)O[C@H]2CO[C@@H]3OC(C)(C)O[C@]3(CO)[C@@H]2O1 4783093 HVDRMLNGZJXRDH-FNOROQBZSA-N 260.286 0.377 0 40 CCAB Cc1ccc(C(=O)OCC(=O)NC(=O)NC(C)C)o1 7979011 BTLZNRLPAPENOB-UHFFFAOYSA-N 268.269 0.979 0 40 CCAB COc1ccc(CNC(=O)CNC(=O)c2ccoc2)cn1 32914395 LNZHROUQDHHXDO-UHFFFAOYSA-N 289.291 0.729 0 40 CCAB O=C1c2ccccc2C(=O)N1CCC[P@](=O)(O)CO 535174 UPNFFACDIKALGG-UHFFFAOYSA-N 283.220 0.893 0 40 CCAB CC1CCN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1 527003 BTKOXLOMOVGGLU-UHFFFAOYSA-N 291.355 0.192 0 40 CCAB CSCCOC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 104161944 RNBITUPTTPEOLD-XSPKLOCKSA-N 260.311 0.771 0 40 CCAB CN(C)CCNC(=O)c1cc(C(F)(F)F)n(C)n1 2777952 CNINHXIXBWPTIW-UHFFFAOYSA-N 264.251 0.730 0 40 CCAB CNC(=O)CNC(=O)c1c[nH]c2ccccc2c1=O 42018173 YOBSOQDCNPBHNL-UHFFFAOYSA-N 259.265 0.004 0 40 CCAB COc1cc(NS(C)(=O)=O)c(C(=O)O)cc1OC 21962059 QTVJEKYHWCJJGV-UHFFFAOYSA-N 275.282 0.774 0 40 CCAB CNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 23028398 PLOYXSWDNITFNM-NSHDSACASA-N 298.364 0.504 0 40 CCAB CCCCN1C[C@@H](C(=O)NC[C@@H]2CCCO2)CC1=O 20582831 NEDZGIAPYGHQBS-RYUDHWBXSA-N 268.357 0.930 0 40 CCAB O=C(O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 12394542 HOWWDEQVIAKICD-UHFFFAOYSA-N 270.248 0.667 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@@H]4[C@@H]3[C@@H]3[C@@H]([C@@H]42)[C@@]13F 104052645 SIQCAIIBAJDPFO-WIYWOIHHSA-N 297.289 0.740 0 40 CCAB CN1C(=O)C(CC(=O)OC(C)(C)C)C(=O)N(C)C1=O 1383639 CZDPMLXHFOHXBM-UHFFFAOYSA-N 270.285 0.385 0 40 CCAB COC1=C[C@@]23[C@H]4[C@@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C=C1)[C@@H]6n1c(=O)n(C)c(=O)n14 104287503 IDJQKWWEOAOOGI-AIHFQSETSA-N 297.314 0.036 0 40 CCAB CN(Cc1cccs1)Cc1cc(=O)n(C)c(=O)n1C 56635871 APPKYSROWGQXKY-UHFFFAOYSA-N 279.365 0.778 0 40 CCAB CCCC[C@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)C(=O)O 35410309 WTQTYIMNIDHHSZ-UWVGGRQHSA-N 285.344 0.537 0 40 CCAB CCOC(=O)N1CCC(NC(=O)Nc2ncnn2C)CC1 89984723 YJNJKSCCRMLDRO-UHFFFAOYSA-N 296.331 0.558 0 40 CCAB COc1ncccc1C(=O)NC[C@@H]1CCS(=O)(=O)C1 44457127 CXACQEMQGMWSIV-VIFPVBQESA-N 284.337 0.255 0 40 CCAB C[C@@H](NC(=O)CCNS(C)(=O)=O)c1ccccc1 58168228 LFGIMVHBMZUCGP-SNVBAGLBSA-N 270.354 0.803 0 40 CCAB Cc1cc(NC(=O)CN2CCSCC2)n(C)n1 44950653 JUMDBQGWVCJEAR-UHFFFAOYSA-N 254.359 0.716 0 40 CCAB CC(=O)Nc1cc2c(cc1N(C)C)n(C)c(=O)c(=O)n2C 20309940 CWBHLDBIHAVFHE-UHFFFAOYSA-N 290.323 0.262 0 40 CCAB CCS(=O)(=O)NC[C@H](c1ccccc1)N1CCOCC1 48275829 YWOGQOZIRGWIFY-CQSZACIVSA-N 298.408 0.999 0 40 CCAB Cn1cnnc1[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1 48333803 UFWNBXXVGWHHFB-GHMZBOCLSA-N 264.329 0.700 0 40 CCAB CC(=O)N[C@@H]1CCCN(c2ncnc3c2cnn3C)C1 48564774 JOIPFBQMYTYTBK-SNVBAGLBSA-N 274.328 0.468 0 40 CCAB CCNC(=O)COC(=O)c1c(C)cc(=O)oc1C 26009993 FBGHGZMSQLKWCD-UHFFFAOYSA-N 253.254 0.550 0 40 CCAB O=C(O)C[S@@](=O)CC(=O)Nc1ccc(C(=O)O)cc1 5673034 PRPVKQCQEVJLAF-LJQANCHMSA-N 285.277 0.157 0 40 CCAB CCOCC(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 14932622 LRAPRQDJTOXBCB-UHFFFAOYSA-N 275.308 0.918 0 40 CCAB CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)OCC(C)C 409002085 MAKQTBMKANQLRU-VHSXEESVSA-N 287.360 0.527 0 40 CCAB C[C@@H]1CN(C(=O)CN2CCC[C@@H]2c2cnn(C)c2)CCO1 71797267 CKVNFCHLEUYABP-TZMCWYRMSA-N 292.383 0.804 0 40 CCAB CN(C)c1ncc(CNC(=O)c2ccccn2)n1C 79310390 KCMANMNVRAWFSD-UHFFFAOYSA-N 259.313 0.811 0 40 CCAB O=C(NCCNC(=O)c1ccn[nH]1)c1ccsc1 97236382 SBJYRZAPPUICRO-UHFFFAOYSA-N 264.310 0.631 0 40 CCAB Cc1nc(CCNC[C@@]2(O)CCNC2)nc2c1CCC2 72458945 HBOBPFKACYEGNM-HNNXBMFYSA-N 276.384 0.130 0 40 CCAB COC(=O)[C@H](NCc1cc(=O)n2nccc2[nH]1)C(C)(C)C 95413962 JEJKAWLRRSESEL-LBPRGKRZSA-N 292.339 0.700 0 40 CCAB C[C@@H](CC(=O)c1cccs1)NC(=O)Cn1cnnn1 95435137 MDIQDXFFUUCVCO-QMMMGPOBSA-N 279.325 0.512 0 40 CCAB O=C1NC(=O)[C@H](CC(=O)N2CCOc3ccccc3C2)N1 97915092 YCDKMCBRAMHDLV-JTQLQIEISA-N 289.291 0.006 0 40 CCAB Cn1ncc(N2CCC(n3ccnn3)CC2)c(Cl)c1=O 95999395 NRYOTCDHNXEPPD-UHFFFAOYSA-N 294.746 0.867 0 40 CCAB c1cnn(-c2cc(CNc3ccc4nnnn4n3)ccn2)c1 32825021 AJAJWKYYIFNLLZ-UHFFFAOYSA-N 293.294 0.712 0 40 CCAB CCOC(=O)[C@@]1(CN)CC[C@@H](S(=O)(=O)CC)C1 217946456 XLAKIGYDWBDAQQ-KOLCDFICSA-N 263.359 0.482 0 40 CCAB CCn1nccc1CN1CCC[C@@H](O)[C@@H]1C(=O)OC 188787579 FUEHRJHKAIPELT-VXGBXAGGSA-N 267.329 0.401 0 40 CCAB Cc1cnc(C[C@H]2COCCN(S(C)(=O)=O)C2)cn1 72381014 URKYFCHGVAHPMU-LLVKDONJSA-N 285.369 0.236 0 40 CCAB Cc1n[nH]cc1CNS(=O)(=O)N1CCCC[C@@H]1C 38012238 XVDPULJSZPXIJS-VIFPVBQESA-N 272.374 0.927 0 40 CCAB COC(=O)CN(C(=O)CC(C)C)[C@H]1CCS(=O)(=O)C1 32641270 XWNKVJIBARDGNA-JTQLQIEISA-N 291.369 0.221 0 40 CCAB O[C@@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2OC[C@H]1O 35636350 KRNWQNYQBBRLMC-LBELIVKGSA-N 252.266 0.221 0 40 CCAB CC(=O)N1CCCC[C@H]1CN(CC(=O)O)C1CC1 79405143 RYTWNTJQHZGYQQ-LBPRGKRZSA-N 254.330 0.936 0 40 CCAB O=C(Nc1cnc(N2CCOCC2)nc1)c1ncccn1 224250365 RSQGBGSXGCNEKG-UHFFFAOYSA-N 286.295 0.356 0 40 CCAB COC[C@H](C)NC(=O)c1nnn(-c2ccc(F)cc2)n1 75163547 HECTWLXXSINXBU-QMMMGPOBSA-N 279.275 0.566 0 40 CCAB O=S(=O)(C1CC1)N1CCN(Cc2cncs2)CC1 528619772 LRURYHGFPIODOH-UHFFFAOYSA-N 287.410 0.753 0 40 CCAB O=S(=O)(CCc1ccccc1)NCC1(CO)CC1 49462407 GQSDSNTZMADQLX-UHFFFAOYSA-N 269.366 0.921 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(C(=O)c2occc2C)C1 92569465 ROVWDEUTSBLKQC-JTQLQIEISA-N 286.353 0.742 0 40 CCAB C[C@@H](CNS(N)(=O)=O)c1ccc(F)c(F)c1 96428771 WBNZEUGEXRWTBQ-LURJTMIESA-N 250.270 0.861 0 40 CCAB Cc1nnc([C@@]23CCO[C@@H]2CCN(C(=O)CN(C)C)C3)o1 97953371 BJKGVNDKZVDIBM-BXUZGUMPSA-N 294.355 0.199 0 40 CCAB CCCN1C=C(C(=O)O)C(C(F)(F)F)=NS1(=O)=O 96516564 FRFXJNPYMLJBMQ-UHFFFAOYSA-N 286.231 0.929 0 40 CCAB O=C([C@@H]1C[C@@]2(CCCNC2)CO1)N1CCOCC1 96224852 GWGXUSFCMLXYGN-WCQYABFASA-N 254.330 0.004 0 40 CCAB O=S(=O)(Cc1ccccc1Cl)C[C@H](O)CO 96452953 UWKNVXMBSSRWAR-SECBINFHSA-N 264.730 0.608 0 40 CCAB O=C1C[C@@H](CNC(=O)c2cc3c([nH]2)CCCC3)CN1 334014616 YALMHYXNXGECFF-SECBINFHSA-N 261.325 0.759 0 40 CCAB O=C(C1CCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1 96081776 ROHYHUWCNDARQK-OLZOCXBDSA-N 288.351 0.693 0 40 CCAB COCCC(=O)N(C)C[C@@]1(O)CCN(c2ccccn2)C1 257263290 LPDWXOJQBQVHCT-HNNXBMFYSA-N 293.367 0.518 0 40 CCAB Cn1cnc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)c1 257271225 MXJXVOGVKMNNGN-STQMWFEESA-N 251.330 0.536 0 40 CCAB O=C(c1ccon1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257205577 AZSGDYXGBUADIK-CHWSQXEVSA-N 274.276 0.939 0 40 CCAB O=C(N[C@@H]1CCCNC1=O)c1cccc(-c2cncnc2)n1 257208858 BNVNXJCPVGKJJZ-GFCCVEGCSA-N 297.318 0.547 0 40 CCAB Cc1csc(CCNC(=O)[C@]2(C)CN(C)CCO2)n1 257304361 SLHBPPCNNZPLJG-ZDUSSCGKSA-N 283.397 0.831 0 40 CCAB COc1ncnc(OC)c1C(=O)N1CCC[C@H]1CC(=O)O 262972660 OUBGGPWTYBEJSC-QMMMGPOBSA-N 295.295 0.573 0 40 CCAB CC(C)NC(=O)CN1CCN(c2cccc(F)n2)CC1 68660294 BDMJGDGMLLGKSW-UHFFFAOYSA-N 280.347 0.867 0 40 CCAB COC(=O)[C@H](O)CNC(=O)OCc1ccccc1 59201189 FRQPMIDWJDBNJL-SNVBAGLBSA-N 253.254 0.447 0 40 CCAB CNC(=O)[C@@H]1CCCCN1CCOC[C@@H]1CCCO1 83881798 PPKICXSRXFNDGX-STQMWFEESA-N 270.373 0.783 0 40 CCAB O=C(O)c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2 11802126 XJWKTFSPDLRWAP-MRVPVSSYSA-N 284.337 0.820 0 40 CCAB Cc1ncc2c(n1)[C@@]1(CCCN(S(C)(=O)=O)C1)OCC2 19287412 XCVOSKGEJVGXCS-ZDUSSCGKSA-N 297.380 0.608 0 40 CCAB Cc1nnc(CNC(=O)Cn2nc(C3CC3)ccc2=O)o1 575619123 GXMSPSXNLAXSHI-UHFFFAOYSA-N 289.295 0.129 0 40 CCAB Cc1ccc(F)c(S(=O)(=O)N2CCNC(=O)C2)c1 32404359 LDOVHZVWIZYASK-UHFFFAOYSA-N 272.301 0.255 0 40 CCAB C[C@@]1(c2ccc(F)cc2F)NC(=O)N(CC(=O)O)C1=O 37011678 ZWPBYAOWRZBOCL-LBPRGKRZSA-N 284.218 0.816 0 40 CCAB in-vitro CC(=O)N1CCN(C[C@@H](O)COc2ccccc2)CC1 27532422 QTAUZAFZVHVESZ-CQSZACIVSA-N 278.352 0.590 0 40 CCAB Cc1c[nH]nc1[C@@H]1CN(c2ncnc3[nH]cnc23)CCO1 2037844089 NWMPBEBTQKLBGM-VIFPVBQESA-N 285.311 0.962 0 40 CCAB O=C(NC1CC(F)(F)C1)C1=NO[C@@]2(CCCNC2)C1 2056226047 IPRKYBBASQVQDD-NSHDSACASA-N 273.283 0.799 0 40 CCAB O=C(NCC1CC1)[C@@H]1C[C@@]12CCN(C(=O)c1cc[nH]n1)C2 1565549500 YCSVLVINZZZILW-XHDPSFHLSA-N 288.351 0.788 0 40 CCAB O=C1CC[C@@H](N2Cc3cnc(Cl)cc3C2=O)C(=O)N1 1988182112 NRAAAIFIZSDUEI-MRVPVSSYSA-N 279.683 0.496 0 40 CCAB C[C@@H](C(=O)NC[C@@H]1CCCO1)n1nc2c(cc1=O)CCC2 585150197 GHHLVILERACDBS-JQWIXIFHSA-N 291.351 0.588 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1C 50242072 KFQHWPPDXBHDEM-JTQLQIEISA-N 270.354 0.725 0 40 CCAB CC1=C(C(N)=O)[C@H](c2ccncc2)N2NN=NC2=N1 71575 RLLHJBCEADFILX-VIFPVBQESA-N 257.257 0.439 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1cc(F)ccc1F 45744644 WWZZJYZODHVSSY-UHFFFAOYSA-N 264.253 0.071 0 40 CCAB Cn1c(=O)c2c(nc([C@@H]3CC=CCC3)n2C)n(C)c1=O 4877322 HAYVUHUTHZCVHR-SECBINFHSA-N 274.324 0.794 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2CCC[C@@H]2O)cc1 6214367 WCDMBXBULOOAET-RYUDHWBXSA-N 298.364 0.896 0 40 CCAB CNC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382448 RNUIAKBDLYUVCR-AJBSGBCOSA-N 262.309 0.318 0 40 CCAB O=C1[C@H]2C(O)[C@H]3C(=O)[C@@H]4[C@@H]5C=C[C@H]6C5C5[C@@H]([C@H]2[C@H]3[C@@H]54)[C@H]16 104291408 BUXVXPFIGQLURW-WKRYAIPASA-N 268.312 0.531 0 40 CCAB Cn1cccc1C(=O)NCCNC(=O)c1ccco1 23003289 WDRBYBRUDQODAB-UHFFFAOYSA-N 261.281 0.778 0 40 CCAB O=C1NCCCC[C@@H]1NC(=O)[C@@H]1COc2ccccc2O1 42478177 WJGTZQREUKBYDV-GWCFXTLKSA-N 290.319 0.611 0 40 CCAB CN(C(=O)NCCc1ccccn1)[C@H]1CCS(=O)(=O)C1 42962929 RVZLBVAVHOOPFF-LBPRGKRZSA-N 297.380 0.453 0 40 CCAB CCONC(=O)C1CCN(c2nccc(OC)n2)CC1 24663702 LKJUURLELXLGRA-UHFFFAOYSA-N 280.328 0.769 0 40 CCAB CCOCC(=O)N1CCC2(CCC(=O)NC2)CC1 108529646 LXSGFXMBNSOAEL-UHFFFAOYSA-N 254.330 0.542 0 40 CCAB COC(=O)[C@@]12C[C@@H]3C[C@H](C[C@@](C(=O)OC)(C1)C3=O)C2=O 100367883 AGCGBVXRBQTMPO-YHIXANTKSA-N 280.276 0.277 0 40 CCAB CC1CCN(S(=O)(=O)NCCCn2cccn2)CC1 44911073 HOIJFFYMNWCMNJ-UHFFFAOYSA-N 286.401 0.840 0 40 CCAB Cc1cc(NC(=O)CN(C)C(=O)COCC2CC2)no1 58424181 VJXAPNZIHMUZOQ-UHFFFAOYSA-N 281.312 0.807 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)CCO2 45145927 PGBWFEUFUYBUEJ-JTQLQIEISA-N 295.360 0.786 0 40 CCAB O=c1[nH]c2nccnc2c(=O)n1CCc1ccccc1 17178974 YOKQPLQKXMOMQK-UHFFFAOYSA-N 268.276 0.723 0 40 CCAB O=C(O)c1ccc(C(=O)N2CCN(CCO)CC2)cc1 2457186 DYTUBEXXHFRPNG-UHFFFAOYSA-N 278.308 0.135 0 40 CCAB CCN1CCN(Cc2ccccc2CNC(N)=O)CC1 48252974 GTOZOVUBIXOTLD-UHFFFAOYSA-N 276.384 0.992 0 40 CCAB CCOCCN1CCN(Cc2cnc(C)cn2)CC1 69737501 XHLBKFDUACYIES-UHFFFAOYSA-N 264.373 0.939 0 40 CCAB Cc1ccccc1OCCN(C)C(=O)c1n[nH]c(O)n1 48723517 QBRXMRVFHASEQB-UHFFFAOYSA-N 276.296 0.970 0 40 CCAB Cc1cc(NC(=O)CN2CCn3c(C)nnc3C2)on1 69510823 SRHJYGYBOOPDND-UHFFFAOYSA-N 276.300 0.337 0 40 CCAB CN1CCN(C(=O)C=Cc2ccc([N+](=O)[O-])o2)CC1 13154293 QKTRIGNWBRHBFV-UHFFFAOYSA-N 265.269 0.975 0 40 CCAB CC[C@H](C)NC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 5000066 UYVBFQYDCYCCOS-JTQLQIEISA-N 289.335 0.615 0 40 CCAB CCn1cc([C@@H]2C(C(=O)OC)=C(C)Nc3ncnn32)cn1 6637157 GEEXAJKRNJJRFQ-LLVKDONJSA-N 288.311 0.956 0 40 CCAB O=C1CCC(C(=O)NC[C@@H](CO)Cc2cccs2)=NN1 67954917 IBHLAMHQSWUTOA-VIFPVBQESA-N 295.364 0.281 0 40 CCAB CCCNC(=O)CNC(=O)Cc1ccc(NC(C)=O)cc1 8032615 GWUBFLPNMCOZOP-UHFFFAOYSA-N 291.351 0.830 0 40 CCAB O=S(=O)(C[C@H]1CCOC1)NC[C@@H](O)c1ccccc1 84522525 PMYGPSMPQNYSDX-WCQYABFASA-N 285.365 0.676 0 40 CCAB CCc1nc([C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)no1 78881160 AYMAAQCBPXASRA-IUCAKERBSA-N 278.312 0.574 0 40 CCAB CC(C)CCc1noc(Cn2nc3cnccn3c2=O)n1 95976407 BNEJAPQWJDKDDF-UHFFFAOYSA-N 288.311 0.911 0 40 CCAB COCCCC(=O)N1CCO[C@H](c2cnn(C)c2)C1 75107461 XTXVOQSBUJBNMK-LBPRGKRZSA-N 267.329 0.747 0 40 CCAB COc1ccc2c(=O)c(C(=O)N3CCNCC3)c[nH]c2c1 35288695 ZJOLOEDSUOMTGT-UHFFFAOYSA-N 287.319 0.582 0 40 CCAB Cc1nnnn1-c1ccccc1C(=O)NC[C@@H]1CCCO1 72405996 XQBMSMPJWRHZGC-NSHDSACASA-N 287.323 0.880 0 40 CCAB O=C1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 74374292 OVWZOCLKVZLYNK-UHFFFAOYSA-N 272.304 0.948 0 40 CCAB CCOC(=O)Cn1cc(I)c(N)n1 72339488 XBKKXVPTKNJGDV-UHFFFAOYSA-N 295.080 0.633 0 40 CCAB CC[C@@H](C)n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 33585661 DZFRNOSEDNVKRH-MRVPVSSYSA-N 289.339 0.966 0 40 CCAB CCN1C(=O)COc2ccc(S(=O)(=O)N(C)C)cc21 227162127 QJTNBGPBZXAJQK-UHFFFAOYSA-N 284.337 0.682 0 40 CCAB CCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CCC1=O 49582313 FWOMFOICWXBJSB-AWEZNQCLSA-N 277.276 0.479 0 40 CCAB CCCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 224466579 RECPFZWGJFYNPP-UHFFFAOYSA-N 292.386 0.821 0 40 CCAB CCN(CCO)c1ccc(S(=O)(=O)CC)c(N)c1 42783766 JCSFMVPQIVLCQD-UHFFFAOYSA-N 272.370 0.881 0 40 CCAB O=C(NCC[C@H](O)C1CC1)C(=O)Nc1ccccc1 77108192 HTPIEPYFKDDHBB-LBPRGKRZSA-N 262.309 0.902 0 40 CCAB COCCN(Cc1ccnn1C)C(=O)[C@H]1CO[C@H](C)C1 331009511 VANAXCQPRDIMLW-VXGBXAGGSA-N 281.356 0.820 0 40 CCAB CO[C@H]1CO[C@@]2(CCCN(C(=O)c3ccncn3)C2)C1 96107191 FOXBRKPHPNIIAZ-RISCZKNCSA-N 277.324 0.887 0 40 CCAB CCCc1nc(CN2CCC(S(N)(=O)=O)CC2)no1 330366077 WEBMUQVCLKTETF-UHFFFAOYSA-N 288.373 0.275 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(c3nnc(C)s3)C[C@@H]2O1 96043222 XGKFRPCYGHUUQQ-AEJSXWLSSA-N 282.369 0.576 0 40 CCAB CO[C@H]1CCCC[C@@H]1NC(=O)N1CCN2CCOC[C@@H]2C1 333022985 AIZUHERZMAJITO-IHRRRGAJSA-N 297.399 0.670 0 40 CCAB CCS(=O)(=O)N1CC[C@@]2(C[C@H](n3cnnc3)CO2)C1 96219747 YUJXBICQKZTQPO-WDEREUQCSA-N 286.357 0.034 0 40 CCAB CNc1nnc([C@@]2(C)CC2(Cl)Cl)c(=O)n1N 255187691 GECNTSVYZIFSTK-SSDOTTSWSA-N 264.116 0.229 0 40 CCAB CC(=O)N1CCN(CCC(N)=O)C[C@@H]1c1ccccc1 257266724 MEEWAUSAKBFTLI-CQSZACIVSA-N 275.352 0.767 0 40 CCAB CCO[C@H]1CO[C@]2(CCCN(C(=O)C3CC(O)C3)C2)C1 585103111 QMYXXHWUGGVZEC-UJFKTDLFSA-N 283.368 0.944 0 40 CCAB CC(=O)N1CCC(c2cncc(N3CC[C@H](O)C3)n2)CC1 72365302 FAJPZAPEKWKZGZ-ZDUSSCGKSA-N 290.367 0.774 0 40 CCAB C[C@]1(C(=O)N2CCOCC2)CN(C2CCOCC2)CCO1 72379749 MFVWVNPTLXOXPN-OAHLLOKOSA-N 298.383 0.115 0 40 CCAB O=C1[C@@H]2SC[C@H](O)[C@@H]2C(=O)N1Cc1ccccc1 409433251 ZHWUKIOSLLVMAW-GARJFASQSA-N 263.318 0.648 0 40 CCAB COc1ccc(S(=O)(=O)C2CN(C(C)=O)C2)cc1 96377785 UBKSPYNTTKMKEQ-UHFFFAOYSA-N 269.322 0.700 0 40 CCAB O=S(=O)(c1cccs1)N1CCOC[C@@H]1CCO 89800032 KQRSCPFDJNOUDZ-VIFPVBQESA-N 277.367 0.520 0 40 CCAB COC(=O)c1cn(C(=O)OC(C)(C)C)c(=O)n1C 1857793257 APYGBHUKYOGPPF-UHFFFAOYSA-N 256.258 0.757 0 40 CCAB Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC(=O)O 11804506 APDIJHYDKIOTFU-UHFFFAOYSA-N 273.266 0.056 0 40 CCAB COC[C@H](C)NS(=O)(=O)c1cccc(C(=O)OC)c1 12983244 AWPLLWZVCSPEKX-VIFPVBQESA-N 287.337 0.786 0 40 CCAB O=S(=O)(Cc1noc(C2CNC2)n1)c1ccccc1 169676229 LVSGYIBBXBWVLS-UHFFFAOYSA-N 279.321 0.730 0 40 CCAB NC(=O)COc1ccc(/C=C2/SC(=O)NC2=O)cc1 207056458 LSXNPCHAGLNMDP-WEVVVXLNSA-N 278.289 0.875 0 40 CCAB O=C1[C@H](N2CCOCC2)CCN1CC(F)(F)F 225522732 JFBNWCYSFHJPHZ-MRVPVSSYSA-N 252.236 0.482 0 40 CCAB Cc1cnc2n(c1=O)[C@H](CC(=O)NC1CC1)CS2 14032337 UDLFTJIYJCWELD-SECBINFHSA-N 265.338 0.867 0 40 CCAB COc1ccc(C)cc1NC(=O)CNC[C@H](C)O 3440313 ZQKZIXNGGKFNAN-JTQLQIEISA-N 252.314 0.913 0 40 CCAB CCc1ncnc(N2CCO[C@H](C(=O)NC3CC3)C2)c1F 1889070773 BFEUCGLMNVQIGA-NSHDSACASA-N 294.330 0.662 0 40 CCAB O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cnccn1 22142432 QEIPCTNYHNAOQU-NSHDSACASA-N 287.275 0.608 0 40 CCAB C[C@H](NS(=O)(=O)c1cc(F)cc(F)c1)C(N)=O 10518669 OXSPRUPVZQBWDQ-YFKPBYRVSA-N 264.253 0.117 0 40 CCAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCOCC1 40456935 GYGQSMIXJUWWDS-QWRGUYRKSA-N 280.324 0.020 0 40 CCAB COc1cnc(O[C@H]2CCN(c3cnccn3)C2)nc1 2087127118 ACKCVFSXKNLVBP-JTQLQIEISA-N 273.296 0.933 0 40 CCAB CN(C)Cc1nnc2n1CCCN(C(=O)C1(F)CCC1)C2 1565544755 QFQMGXVNEIQNTB-UHFFFAOYSA-N 295.362 0.964 0 40 CCAB O=C(NCc1ccc(Cl)cc1)[C@H]1C[C@H](O)CN1 20434593 SOAOZKVUBORQOZ-WDEREUQCSA-N 254.717 0.679 0 40 CCAB CCOC(=O)NCCC(=O)NCC(=O)NC(C)(C)C 40513431 DLRQBQALHMIREF-UHFFFAOYSA-N 273.333 0.154 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@H]1CCCCNC1=O 40522033 OIHBETLOGRYULI-NSHDSACASA-N 265.313 0.619 0 40 CCAB CS(=O)(=O)N1CCN(c2cccc(O)c2)CC1 32299095 HEBPQBTYYPPLGG-UHFFFAOYSA-N 256.327 0.474 0 40 CCAB O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@]1(CO)C=C[C@H]2O1 101690305 ZXGNECSWSPLTJY-JXFSHQFZSA-N 285.299 0.488 0 40 CCAB CCOC(=O)C1CCN(C(=O)C(=O)N2CCCC2)CC1 6326294 XFLHUMUNQGKXSX-UHFFFAOYSA-N 282.340 0.411 0 40 CCAB COC(=O)COn1c(OC)nc2ccccc2c1=O 524874 CZKFAECTILCJMN-UHFFFAOYSA-N 264.237 0.007 0 40 CCAB Cn1cc(NC(=O)c2ccc(F)cc2)c(C(N)=O)n1 2794627 CFTCPVSLTDMJOM-UHFFFAOYSA-N 262.244 0.910 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)Nc1ccnn1CC(F)F 12397560 SIGMTRSOOHBYMR-UHFFFAOYSA-N 299.237 0.832 0 40 CCAB CCOc1cccc(CNC(=O)[C@H]2C[C@H](O)CN2)c1 37679744 MWRSZOLIBMTOKT-WCQYABFASA-N 264.325 0.424 0 40 CCAB CC(=O)O[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccccc1 1275965 DFVIWFVPNVODFO-RYUDHWBXSA-N 269.322 0.827 0 40 CCAB Cc1cnn(-c2ccncc2NC(=O)[C@@H]2COCCO2)c1 179272612 QGWDDKLOSMUKDB-ZDUSSCGKSA-N 288.307 0.930 0 40 CCAB COC(=O)CN1C(=O)[C@@H](C)Oc2ccc(C=O)cc21 61997515 HCZYIYXKWWIVMK-MRVPVSSYSA-N 263.249 0.786 0 40 CCAB CC(C)n1cc(S(=O)(=O)N[C@@H]2CN(C)C[C@@H]2C)cn1 107058899 IPWWKZCXGDIFQK-CMPLNLGQSA-N 286.401 0.692 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2cnn(C)c2)CC1 35162867 WGRPKHISMHWZME-UHFFFAOYSA-N 265.313 0.835 0 40 CCAB COCCOCC(=O)OCC(=O)NCc1ccccc1 3254010 LIKNKMCNIMNFMM-UHFFFAOYSA-N 281.308 0.509 0 40 CCAB CC1(C)O[C@@H]2CO[C@]3(CO)OC(C)(C)O[C@H]3[C@@H]2O1 44020098 PSSHGMIAIUYOJF-KZFFXBSXSA-N 260.286 0.377 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Oc1ccc(CC(=O)OC)cc1 58046894 GXZVLJKJGSWLIZ-SECBINFHSA-N 294.307 0.625 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc(C2CC2)[nH]n1 44858921 GQAZIJPUNXZLSN-QMMMGPOBSA-N 283.353 0.452 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)Nc1nccs1 44936954 DQTHUYJXHSXYCS-SECBINFHSA-N 270.358 0.985 0 40 CCAB Cc1cc(C)c(CNC(=O)C2=COCCO2)c(=O)[nH]1 10458530 ILARFKANJLBGJZ-UHFFFAOYSA-N 264.281 0.496 0 40 CCAB COCCN1C[C@H](C(=O)N2CCC[C@@H](C)C2)CC1=O 45264304 GTWSIPHZRPMSOU-VXGBXAGGSA-N 268.357 0.740 0 40 CCAB CC(C)NC(=O)CNc1cc(=O)n2ccccc2n1 10995295 GQZZBTGVWVXXHE-UHFFFAOYSA-N 260.297 0.631 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnnn1C 3575846 QHQFENIHCVYLCM-RKDXNWHRSA-N 269.374 0.997 0 40 CCAB Cc1cccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)c1 12908121 DDZPDSFHENGBHH-LLVKDONJSA-N 278.308 0.629 0 40 CCAB CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)C1 4105398 OKTRFNWQZBAQPF-UHFFFAOYSA-N 269.322 0.870 0 40 CCAB O=C(CN1CCC[C@H](O)C1)NCc1ccccc1F 39987713 VSTDOZNIRYODDC-LBPRGKRZSA-N 266.316 0.899 0 40 CCAB CN(C)CCN(Cc1ccccn1)S(=O)(=O)N(C)C 65626809 JOWUJSUKCZYJJM-UHFFFAOYSA-N 286.401 0.252 0 40 CCAB COC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)C(C)=O 22002264 IFVZJAWLFZULFV-NSHDSACASA-N 275.260 0.661 0 40 CCAB Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C(=O)O 4624615 OHZHMFHUDGVZSK-UHFFFAOYSA-N 274.276 0.602 0 40 CCAB biogenic,in-vitro CS(=O)(=O)c1ccccc1C(=O)OCC(=O)NC1CC1 5535172 CXMPELNVPBEBQU-UHFFFAOYSA-N 297.332 0.526 0 40 CCAB COCCCNC(=O)NC(=O)CN1CCCCCC1 8036843 IZKODAHSBHCIGT-UHFFFAOYSA-N 271.361 0.725 0 40 CCAB CC[C@@H](NC(=O)c1cnn(C)c1C)C(=O)N1CCOCC1 84217336 OWJHMIQGZZKHLD-GFCCVEGCSA-N 294.355 0.096 0 40 CCAB CCN(CCO)C(=O)CCS(=O)(=O)C1CCCC1 97367593 WVCUAUGRAAZHRK-UHFFFAOYSA-N 277.386 0.575 0 40 CCAB CC(C)(C)[S@](=O)CCNC(=O)N1CCOCC1 78802834 IMYULPNDAJHJDG-KRWDZBQOSA-N 262.375 0.575 0 40 CCAB Cc1cnn(CCC(=O)N2CCNC(=O)C2(C)C)c1 78911087 DYAONCPDQWOQLO-UHFFFAOYSA-N 264.329 0.319 0 40 CCAB O=C(O)c1ccccc1[S@](=O)CC(=O)N1CCOCC1 37922796 DQOHODPVRHZPEP-FQEVSTJZSA-N 297.332 0.351 0 40 CCAB COC(=O)CCN(C(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 32641509 NHHHGMSILSDFAZ-SNVBAGLBSA-N 291.369 0.221 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(CN)CO)cc1 217988582 DTABIPZCLINBAH-NEPJUHHUSA-N 255.339 0.478 0 40 CCAB CCN(CC(=N)N)S(=O)(=O)c1ccc(C)cc1 79785806 HZLKLOKJHGVCPQ-UHFFFAOYSA-N 255.343 0.942 0 40 CCAB CN1CCN(CCCCNC(=O)c2cnccn2)CC1 41362436 XGUOZSGCDCBYGL-UHFFFAOYSA-N 277.372 0.234 0 40 CCAB CC(=O)NCCn1c(C)nc2ccc(F)cc2c1=O 79495190 BGPQBTDQCKOFCG-UHFFFAOYSA-N 263.272 0.980 0 40 CCAB CN(C)C(=O)CN(C)c1ccccc1S(C)(=O)=O 72991186 ZBCPWLZIILFMSN-UHFFFAOYSA-N 270.354 0.615 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)NCCCN(C)C)c1 47652613 CYPCVWXGAHMJEF-UHFFFAOYSA-N 299.396 0.276 0 40 CCAB Cc1n[nH]c(S(=O)(=O)N2CCCCCC2)c1C(=O)O 70197620 SJIPDFGDMHPVKQ-UHFFFAOYSA-N 287.341 0.981 0 40 CCAB Cc1nc(C)c(S(=O)(=O)NCC(F)(F)CO)s1 184291946 IXBZXUMDUYTMPK-UHFFFAOYSA-N 286.325 0.666 0 40 CCAB CCNc1ncc(C2=NO[C@H](C(=O)OC)C2)cn1 226080266 NFJXDITWODKFLF-VIFPVBQESA-N 250.258 0.574 0 40 CCAB C[C@@H]1CN(Cc2ccccc2F)C[C@H](C(N)=O)O1 89496846 RQEURHBQNOSDOS-BXKDBHETSA-N 252.289 0.900 0 40 CCAB CC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1 81524697 JDNHMHHIYRWSRV-UHFFFAOYSA-N 276.218 0.618 0 40 CCAB O=C(NC[C@@]1(O)CCOC1)c1ccc(Br)o1 229689213 ZUXPUIJYMXRLLG-JTQLQIEISA-N 290.113 0.923 0 40 CCAB COc1ccc(CN(C(C)=O)[C@@H](C)C(=O)NCCO)cc1 222971477 XGSXBHCGSONZGA-NSHDSACASA-N 294.351 0.541 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(N)cc1 96525199 UXLMRMIQXRVDMT-MNOVXSKESA-N 258.343 0.064 0 40 CCAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)C[C@H](O)CO 96452963 IRPSJXOLPMWYMR-SNVBAGLBSA-N 298.282 0.973 0 40 CCAB O=C(CO)N1CCC[C@@]2(C[C@@H](Nc3cccnc3)CO2)C1 96073862 NMQGIJUYNGKKJX-UKRRQHHQSA-N 291.351 0.636 0 40 CCAB C[C@H](C(=O)NCC(=O)O)n1nnc(-c2ccccc2)n1 237422317 FGXRLASIINFBLF-MRVPVSSYSA-N 275.268 0.102 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2ccncc2)CCN1C(C)C 248013932 SAFFMICMSMZWLR-AWEZNQCLSA-N 276.384 0.722 0 40 CCAB CS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCNC[C@@H]12 247537162 QVSSKRKGXGIPSJ-ZIAGYGMSSA-N 280.393 0.952 0 40 CCAB CS(=O)(=O)N[C@@H]1CN(CC2CCCCC2)C[C@H]1O 257261664 LIIDWSDVCNOEGW-VXGBXAGGSA-N 276.402 0.161 0 40 CCAB O=C(NCC(F)F)c1cnc([C@@H]2CCCN2)cn1 257270880 MWAAOHRWABLPAC-ZETCQYMHSA-N 256.256 0.896 0 40 CCAB Cn1cnc2c1C[C@H](CO)N(C(=O)[C@H]1CCCS1)C2 585094693 HUVCRLBIEIZKMM-BXKDBHETSA-N 281.381 0.561 0 40 CCAB CCCCNC(=O)[C@@H](C)N1CCN(Cc2nc[nH]n2)CC1 585140924 LLMRXGGOLSLVFT-GFCCVEGCSA-N 294.403 0.227 0 40 CCAB CCCn1cc(N)c(C(=O)NC[C@H]2CCCO2)n1 685936606 KLMAPOIWKGWFND-SECBINFHSA-N 252.318 0.784 0 40 CCAB O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)[C@H]1COCCO1 45837876 SJXCPROXCMIAGC-MRVPVSSYSA-N 292.213 0.748 0 40 CCAB C[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O 101681247 LOUMEWPLJSHQTK-XRBOHMRVSA-N 253.254 0.099 0 40 CCAB COC[C@](C)(CCO)NC(=O)NC[C@H]1CCCO1 79096033 RSSSPDWDSDJFQW-PWSUYJOCSA-N 260.334 0.252 0 40 CCAB CC(C)(C)OC(=O)N1CC2(CC(=O)NC[C@H]2C(=O)O)C1 91303393 NREFYFWOFUFNBR-QMMMGPOBSA-N 284.312 0.444 0 40 CCAB Cn1cc(C(=O)N[C@H](C(N)=O)c2ccc(F)cc2)cn1 97146957 SRSUVUPYLPIXCU-NSHDSACASA-N 276.271 0.516 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC(N2CCCC2)C1 1258597086 FWPRVKCZYSBYDS-UHFFFAOYSA-N 285.369 0.760 0 40 CCAB CCOC(=O)[C@H]1CCCN(c2nc(=N)[nH]s2)C1 1888879680 UNJURFOEUGTFTE-ZETCQYMHSA-N 256.331 0.730 0 40 CCAB COc1ccccc1CNC(=O)CN1CCNCC1 23292065 KADVXOPNBFNPIQ-UHFFFAOYSA-N 263.341 0.217 0 40 CCAB CCCCCOC(=O)[C@H](C)Sc1n[nH]c(=O)[nH]c1=O 13544006 DONOLRDMSOZGRM-ZETCQYMHSA-N 287.341 0.672 0 40 CCAB O=C1C[C@H]2C(=O)Nc3nc(N4CCCCC4)nc(c32)N1 13637571 COKJDLITAIXVBR-SSDOTTSWSA-N 273.296 0.845 0 40 CCAB COCCNC(=O)COCC(=O)Nc1ccccc1 13844806 CRXWTONOKPIORU-UHFFFAOYSA-N 266.297 0.404 0 40 CCAB CCSC(SCC)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O 14686084 MKFOCLXLRFQETN-XGEHTFHBSA-N 270.416 0.282 0 40 CCAB O=c1n(C[C@@H](O)C(F)(F)F)nnn1-c1ccccc1 158080461 RVNJOWZMUYYLPW-MRVPVSSYSA-N 274.202 0.352 0 40 CCAB C[C@@H]1CCCCN1Cc1cc(=O)n(C)c(=O)n1C 11235779 QLYVJVCZJGTXBO-SNVBAGLBSA-N 251.330 0.458 0 40 CCAB c1cc(N2CCN(c3ncnc4[nH]cnc34)CC2)ncn1 1150778826 NSWAIMMRXNRBLD-UHFFFAOYSA-N 282.311 0.470 0 40 CCAB CCN1CCC2(C1)CN(C(=O)c1csnn1)C2 1258461976 GSUHBPAVZYXKBM-UHFFFAOYSA-N 252.343 0.706 0 40 CCAB O=C(C1CC(O)C1)N1CC2(CCN2C(=O)c2ccco2)C1 1565548833 KKQKREGEGKKPAF-UHFFFAOYSA-N 290.319 0.477 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)CN1C(=O)CCC1=O 42381783 NVGKARZVCLMVFH-SECBINFHSA-N 264.281 0.476 0 40 CCAB C[C@H]1CN(CCN2C(=O)NC(C)(C)C2=O)CCO1 40071623 TZPIOGRAQYBNCU-VIFPVBQESA-N 255.318 0.038 0 40 CCAB CC(C)OCCCNC(=O)[C@H]1CCS(=O)(=O)C1 40467577 RIJUVTKXLUYEOC-JTQLQIEISA-N 263.359 0.352 0 40 CCAB Cc1nc2ccccc2nc1CS(=O)(=O)CC(N)=O 40528590 XUKAIYQMLGIWOD-UHFFFAOYSA-N 279.321 0.338 0 40 CCAB Cc1cc(C(=O)NC[C@@H]2CCCO2)ccc1-n1cnnn1 40511882 DXEJDONXPYEMBZ-LBPRGKRZSA-N 287.323 0.880 0 40 CCAB O=C1CCCN1CCCn1c(=O)[nH]c2ccccc2c1=O 424203 NRKUBYZFJXLJEV-UHFFFAOYSA-N 287.319 0.702 0 40 CCAB CCCCNC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2CC 29514528 GJZUPGSZWUXXLH-UHFFFAOYSA-N 290.323 0.635 0 40 CCAB NNc1ccc(Br)cc1-c1nc(N)nc(N)n1 1710624 OJPMICYQGVOACY-UHFFFAOYSA-N 296.132 0.751 0 40 CCAB CC1(C)C(=O)[C@]2(C(=O)N3CCNCC3)CC[C@@H]1C2 103697555 SOOJMVUQHXUCBV-YGRLFVJLSA-N 250.342 0.814 0 40 CCAB COCCOC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 32860293 ODGRUHSPIZBEIT-UHFFFAOYSA-N 299.348 0.931 0 40 CCAB CCn1ccc(CNC(=O)c2c(C(=O)O)cnn2C)n1 12357938 GSFDRSRNZLVUET-UHFFFAOYSA-N 277.284 0.265 0 40 CCAB Cc1cc(N2CCN(C[C@@H](C)O)[C@@H](C)C2)nc(N)n1 106906074 QUDNCGHELYKGNV-WDEREUQCSA-N 265.361 0.259 0 40 CCAB C[C@H](CC(=O)O)NS(=O)(=O)c1cccnc1Cl 35219831 MLRPCICMAJJEJF-ZCFIWIBFSA-N 278.717 0.877 0 40 CCAB in-vitro CCOC(=O)NC1CCN(S(C)(=O)=O)CC1 44790068 XILNZMAMJCKHCG-UHFFFAOYSA-N 250.320 0.157 0 40 CCAB OCCCCNCc1cnc(N2CCCC2)nc1 62717831 RUFBGECAWJYGIS-UHFFFAOYSA-N 250.346 0.939 0 40 CCAB CC(=O)NCCNC(=O)C[C@H](NC(C)=O)c1cccs1 27671982 FGWSAVWQQGNHQL-NSHDSACASA-N 297.380 0.568 0 40 CCAB CCCC(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N(C)C 306136438 PTJVZSKJAXGGAQ-LBPRGKRZSA-N 298.383 0.509 0 40 CCAB CCCc1nnc(NC(=O)[C@H]2CCC(=O)NC2)s1 48276232 AXTYYABWZSAZRX-ZETCQYMHSA-N 268.342 0.955 0 40 CCAB CCOCCN1CCN(CC(=O)NC2CC2)C[C@H]1CC 69817639 QMZCWWOXPOYPES-CQSZACIVSA-N 283.416 0.698 0 40 CCAB CCNCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 6045765 XUKYWXUKEIMGAH-UHFFFAOYSA-N 285.369 0.485 0 40 CCAB COc1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1 4204989 ZCTMYCMIAGDAIV-NSHDSACASA-N 255.339 0.972 0 40 CCAB in-vitro CC[C@@H](CO)NC(=O)C(=O)NCCc1ccc(OC)cc1 170341255 VNININOGXPOKOP-LBPRGKRZSA-N 294.351 0.241 0 40 CCAB O=C(O)[C@H]1CC=CC[C@@H]1C(=O)NC1=NCCS1 5382643 CJKOPVFPYNCVSE-YUMQZZPRSA-N 254.311 0.872 0 40 CCAB NCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 23478017 XXMNYVOLTNXXRR-UHFFFAOYSA-N 287.360 0.091 0 40 CCAB Cn1nccc1CNC(=O)N1CC[C@@H](N2CCCC2)C1 66179530 CUVQZTUGDVYLCD-CYBMUJFWSA-N 277.372 0.800 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=S)NC2CC2)cc1 4705286 WYNQZGAICXNNHF-UHFFFAOYSA-N 299.421 0.503 0 40 CCAB C[C@H](C(=O)O)n1c(S)nnc1-c1cnccn1 4751629 QEQQVRTUUIMZOA-RXMQYKEDSA-N 251.271 0.669 0 40 CCAB COc1cc(C(=O)NCC(=N)N)cc(OC)c1OC 5720162 YZNIKTNIVDOBBU-UHFFFAOYSA-N 267.285 0.378 0 40 CCAB COc1ccc(-c2n[nH]cc2C(=O)OCC(N)=O)cc1 9336283 PYJRMSLNAPYMSW-UHFFFAOYSA-N 275.264 0.727 0 40 CCAB C[C@H](C(=O)N1CCO[C@H](CC(=O)O)C1)n1cccn1 91292749 UCFHLHNHKMRBFH-NXEZZACHSA-N 267.285 0.146 0 40 CCAB Cc1noc(COCC(=O)N[C@@H]2CCc3nccn3C2)n1 72284656 XADDGIIDZQLHMN-SNVBAGLBSA-N 291.311 0.222 0 40 CCAB COC(=O)[C@H](NC(=O)Cc1ccc(F)cc1)[C@H](C)O 97162845 BKBGIUKLFAQNAI-QPUJVOFHSA-N 269.272 0.407 0 40 CCAB COc1cc(C)ccc1CNC(=O)[C@H]1CN(C)CCO1 89623535 QMPVTJUKAFOQSN-CQSZACIVSA-N 278.352 0.950 0 40 CCAB CCCn1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)n1 27971485 LEKQBRDSRROXAE-VIFPVBQESA-N 271.342 0.210 0 40 CCAB NC(=O)CSc1ncn(S(=O)(=O)c2ccccc2)n1 27532397 VWIKUTYHNQIMHH-UHFFFAOYSA-N 298.349 0.093 0 40 CCAB Cc1ccccc1NC(=O)CSc1nncc(=O)n1N 27546203 OROMBLVYBZDBHL-UHFFFAOYSA-N 291.336 0.391 0 40 CCAB Cn1cc(C(=O)NC[C@@](C)(O)c2cccs2)nn1 217580937 NCXHFAFMCPUQGW-LLVKDONJSA-N 266.326 0.514 0 40 CCAB C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@H]1/C=C/[C@H](O)[C@@H](C)O 35459201 WEDIEMBZPFJDNC-SUJFCXGUSA-N 298.335 0.868 0 40 CCAB biogenic,in-vitro O=C(NCCn1ncccc1=O)c1cc(C2CC2)on1 42381431 DXNZSRWZHDHXOL-UHFFFAOYSA-N 274.280 0.539 0 40 CCAB CC[C@@H]1CN(C(=O)NCCOCCOC)C[C@@H](C)O1 78925229 BULJWOWMTLLMAG-VXGBXAGGSA-N 274.361 0.858 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)c2ccccn2)CC1 44777026 MIXSDYMSMQBSIX-UHFFFAOYSA-N 283.353 0.235 0 40 CCAB COc1ccc(OCc2cn(CC(=O)N(C)C)nn2)cc1 227168068 UEBGGEUQBNRDJU-UHFFFAOYSA-N 290.323 0.954 0 40 CCAB c1cncc(NC[C@@H]2CO[C@@]3(CNCCOC3)C2)c1 96240438 MFWQEITVVREOIW-TZMCWYRMSA-N 263.341 0.889 0 40 CCAB C[C@@H](NC(=O)c1ccc(O)cc1F)[C@@H]1CN(C)CCO1 97100809 UQSDRRCCNSAYCN-RNCFNFMXSA-N 282.315 0.980 0 40 CCAB CC(C)C1CCN(C(=O)c2nc(O)[nH]c(=O)c2N)CC1 96444805 MNVGXKZNCJLTLA-UHFFFAOYSA-N 280.328 0.566 0 40 CCAB COC1(CC(=O)N2CCO[C@H](C(=O)O)C2)CCC1 234580308 QXTSPZDWWDPHCJ-VIFPVBQESA-N 257.286 0.258 0 40 CCAB COCC(=O)N1C[C@@H]2CN(Cc3ccncc3)C(=O)[C@@H]2C1 96080676 GUTAEHYVKWSYQZ-CHWSQXEVSA-N 289.335 0.145 0 40 CCAB CCn1cnc2c1[C@@H](C(=O)O)CN(C(=O)[C@H]1CCCO1)C2 96067850 LWPSCCFVJZPBJS-GXSJLCMTSA-N 293.323 0.592 0 40 CCAB CCN1CCC2(CCN(S(=O)(=O)CC)CC2)C1=O 96046759 GXSHTKPUOLAYJJ-UHFFFAOYSA-N 274.386 0.671 0 40 CCAB O=c1[nH]c2ccc(F)cc2c(=O)n1[C@@H]1CCCNC1 96516040 YFBQPGMLAAXYAF-SECBINFHSA-N 263.272 0.753 0 40 CCAB CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1ccco1)C2 96110964 FNZGPLWNGMGEHL-DOMZBBRYSA-N 293.367 0.999 0 40 CCAB O=C1C(=O)N2CCN1C2=C1N=C(Cl)C(Cl)=N1 255187531 FERBJZLBFBYQNR-UHFFFAOYSA-N 259.052 0.086 0 40 CCAB CCCS(=O)(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257323188 WJBUTRQOBCQGHZ-QWRGUYRKSA-N 263.359 0.342 0 40 CCAB CO[C@H]1CN(C(=O)c2cnco2)C[C@@]12CCCO2 257252227 JUABZTYETBUILU-JQWIXIFHSA-N 252.270 0.695 0 40 CCAB Cn1nncc1S(=O)(=O)NC(C)(C)C(C)(F)F 585124115 FBVRVBULWOTKIO-UHFFFAOYSA-N 268.289 0.527 0 40 CCAB CN(CC(N)=O)C(=O)/C=C/c1nc2ccccc2o1 89335333 RYOZENUBFKMLEC-VOTSOKGWSA-N 259.265 0.785 0 40 CCAB Cc1nc(S(=O)(=O)N2C[C@H]3C[C@H]2CS3)cn1C 585148886 KEIWNDGMBHUFFD-DTWKUNHWSA-N 273.383 0.607 0 40 CCAB O=C(O)c1ccc(N2C(=O)CS(=O)CC2=O)cc1 5513379 NUNWSBXRCVFKOH-UHFFFAOYSA-N 267.262 0.007 0 40 CCAB Cc1cc(C)c(S(=O)(=O)n2ccc(=O)[nH]c2=O)c(C)c1 5534760 AFFCGWVAXAYUEH-UHFFFAOYSA-N 294.332 0.699 0 40 CCAB CCN([C@H]1CCOC2(CCNCC2)C1)S(C)(=O)=O 205703571 HVSVHEBAIOPUBG-NSHDSACASA-N 276.402 0.569 0 40 CCAB C[C@H](NS(=O)(=O)N1CCCCC1)[C@@H]1CCCO1 28326429 DTAYVEHPLRISOS-QWRGUYRKSA-N 262.375 0.874 0 40 CCAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ncn[nH]1 26259134 PUCHFDIKHONBET-OIBJUYFYSA-N 260.253 0.972 0 40 CCAB COc1cc(C(=O)NC[C@@H](C)O)cc(OC)c1OC 32116331 BXDPHJNFSRFUPM-MRVPVSSYSA-N 269.297 0.823 0 40 CCAB COCCC(=O)N1CCO[C@@]2(CCCCN(C)C2=O)C1 2037984069 OYTZNCDUJRWUHC-AWEZNQCLSA-N 284.356 0.263 0 40 CCAB Cn1nc2c(cc1=O)C[C@H](NC(=O)Cc1ccccc1)CC2 238822746 DARGSAYBUDFGGV-CQSZACIVSA-N 297.358 0.997 0 40 CCAB Cc1ccc(C(=O)C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1 40489007 XXECTJOXJNZTLX-AWEZNQCLSA-N 295.360 0.871 0 40 CCAB CCCn1nc(C(=O)N[C@@H](C)Cn2ccnc2)ccc1=O 40522592 QZSYPZFJFQOXQR-NSHDSACASA-N 289.339 0.668 0 40 CCAB Cc1cc(C)n(C[C@H](C)CNC(=O)c2nccnc2N)n1 40555183 GDTKRNJANQXRPQ-SECBINFHSA-N 288.355 0.938 0 40 CCAB NCCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21 45796154 VXEQZEXRICLHFC-UHFFFAOYSA-N 294.380 0.780 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(S)N2c1ccccc1 16007478 CAISABGCGKHULF-VHSXEESVSA-N 268.363 0.958 0 40 CCAB Cc1nc(S(=O)(=O)N[C@H]2CCNC[C@@H]2C)cn1C 94345654 VDTYMJZPXWTSFJ-WPRPVWTQSA-N 272.374 0.005 0 40 CCAB O=C([C@@H]1CCCN1)N1CCN(c2ccccn2)CC1 11754493 IIGYZKGJNXVELX-LBPRGKRZSA-N 260.341 0.482 0 40 CCAB COc1ccc(CNS(=O)(=O)N(C)C)cc1OC 321183 OTTHEBJRFXURCO-UHFFFAOYSA-N 274.342 0.600 0 40 CCAB OCCN1CCN(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1 102372962 XBOHZYJLPCSLOP-AVGNSLFASA-N 283.441 0.659 0 40 CCAB CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccno3)C2)C1 108530770 AJYNPTYCTRJSQE-UHFFFAOYSA-N 299.352 0.219 0 40 CCAB CCOC(=O)[C@]12CC[C@@](C(=O)OCC)(CC1=O)C(=O)C2 100003953 ZRMZQKZRZQCGJV-OKILXGFUSA-N 282.292 0.811 0 40 CCAB Cc1nn(C)c(C)c1C(=O)Nc1cnn(C)c1C(N)=O 2779580 DUCNCXVKCJHNPW-UHFFFAOYSA-N 276.300 0.122 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)NCCCn2cncn2)C1 41630183 BFXOAXVAXMVIFV-NSHDSACASA-N 287.389 0.235 0 40 CCAB COc1ccc(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1 22740947 BKKWWFQDTFYJLF-AWEZNQCLSA-N 297.376 0.931 0 40 CCAB C[C@@H](NC(=O)N(C)Cc1cnn(C)c1)c1nncn1C 46964474 BWPMECKTGRNHQN-SECBINFHSA-N 277.332 0.451 0 40 CCAB C[C@@H](CNC(=O)[C@@H](C)OCC(F)(F)F)N1CCOCC1 43036170 PPRJHUZPANIYQJ-VHSXEESVSA-N 298.305 0.791 0 40 CCAB O=C1CN(C(=O)/C=C/c2ccc3c(c2)CCO3)CCN1 44893675 IGRZKZDCMXDNKY-DUXPYHPUSA-N 272.304 0.593 0 40 CCAB COc1ccc(CN(C)C(=O)[C@H]2C[C@H](O)CN2)cc1F 37758230 CVOVIJHSIZSKFG-CMPLNLGQSA-N 282.315 0.516 0 40 CCAB COc1c(CN[C@@H](C)CN2CCCC2=O)c(C)nn1C 58426857 IXADPDDZYWCAFH-JTQLQIEISA-N 280.372 0.838 0 40 CCAB Cn1nnnc1SCn1nnc2ccccc2c1=O 3263076 NXYGVCFPFNOMOW-UHFFFAOYSA-N 275.297 0.065 0 40 CCAB CC(C)(C)NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O 3378166 ZNGUFIQJTVPPRA-UHFFFAOYSA-N 295.339 0.635 0 40 CCAB Cn1c(COc2ccc(F)cc2)cc(=O)n(C)c1=O 12972792 MFNXVLKLBGETSD-UHFFFAOYSA-N 264.256 0.802 0 40 CCAB O=S1(=O)CC[C@H](n2nnnc2-c2ccccc2)C1 4276524 SLGWABDOGQWOCU-JTQLQIEISA-N 264.310 0.700 0 40 CCAB O=C(NCCN1CCCS1(=O)=O)c1cc(C2CC2)[nH]n1 65405116 TZFRXVJXYZRQFK-UHFFFAOYSA-N 298.368 0.052 0 40 CCAB O=c1[nH]c2c(c(=O)[nH]1)[C@@H]1C(=CO2)COc2ccccc21 4486931 GAKIYLDKOWUCBY-SNVBAGLBSA-N 270.244 0.864 0 40 CCAB COCCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 14099346 GDYUUKXRMZOQMZ-UHFFFAOYSA-N 284.337 0.496 0 40 CCAB Cc1n[nH]c(SCC(=O)NCc2ccco2)nc1=O 18094143 PIKQQQDJZFAMOT-UHFFFAOYSA-N 280.309 0.475 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(F)cc1Cl 14136880 GMLQPPRECANZBE-UHFFFAOYSA-N 297.673 0.968 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F 14251909 YQVZCAMEDUKWMJ-NSHDSACASA-N 298.289 0.828 0 40 CCAB CN1CC(=O)N(CC(=O)N2CCc3ccccc32)C1=O 6617706 CBBRDKQDQIIORA-UHFFFAOYSA-N 273.292 0.470 0 40 CCAB Cc1ccc(-c2cc3c(=O)n(CC(N)=O)ccn3n2)cc1 8804347 VPJWPKWDZJIFKE-UHFFFAOYSA-N 282.303 0.957 0 40 CCAB CCC(CO)(CO)NC(=O)c1cnn(C(C)(C)C)c1C 97138232 XVEAPCJUDBPUHB-UHFFFAOYSA-N 283.372 0.810 0 40 CCAB NC[C@H]1CN(C(=O)Cc2ccc(F)c(F)c2)CCO1 95045442 XRGPZAXZQTZRGB-JTQLQIEISA-N 270.279 0.693 0 40 CCAB COCC(=O)N[C@H](C(=O)N[C@@H](CCO)C(C)C)C(C)C 84622374 ZFMDRJIZRIPSBE-AAEUAGOBSA-N 288.388 0.297 0 40 CCAB COc1ccc(CCC(=O)N2CCOC[C@@H]2C(=O)O)cc1 88374122 ZBCNTGXYCCJFSL-CYBMUJFWSA-N 293.319 0.940 0 40 CCAB O=C(Nc1nncs1)[C@H]1CC[C@H](C(F)(F)F)NC1=O 30675337 DTQAZLKROJHOFD-CRCLSJGQSA-N 294.258 0.934 0 40 CCAB CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O 409192548 CJJBKZAOBXQTTN-CSKARUKUSA-N 277.280 0.639 0 40 CCAB COCCNC(=O)C[C@@H]1NC(=O)c2ccccc2N=C1O 32124305 ALXAHMLAACPLNQ-NSHDSACASA-N 291.307 0.539 0 40 CCAB biogenic CNS(=O)(=O)c1cc(C(=O)O)ccc1NC1CC1 36720851 ZJEMXCXOOHOXQN-UHFFFAOYSA-N 270.310 0.867 0 40 CCAB COc1cccc(N2C(=O)[C@@H](OC)[C@@H]2C(=O)O)c1 218276159 OVGWZZSXCBBSCH-ZJUUUORDSA-N 251.238 0.510 0 40 CCAB Cn1nc([C@H]2CCCN(S(C)(=O)=O)C2)c2nccnc21 72380832 GVBXJPSZLPGXFI-VIFPVBQESA-N 295.368 0.502 0 40 CCAB C[C@H](N)C(=O)N(CC(=O)c1nccs1)C1CC1 79436355 IGUUAAVMWVODLI-ZETCQYMHSA-N 253.327 0.664 0 40 CCAB CC(C)n1nccc1CN1CCO[C@@](C)(C(N)=O)C1 72379931 HTJVJPDDWDPRQJ-CYBMUJFWSA-N 266.345 0.540 0 40 CCAB O=S(=O)(NCC1(O)CCOCC1)c1ccccc1 75158053 ANTDFNWEYUXKPF-UHFFFAOYSA-N 271.338 0.506 0 40 CCAB COCCNC(=O)[C@H](C)n1ncc2c1c(C)nn2C 40714963 UOCSGWDKVPDQAA-VIFPVBQESA-N 265.317 0.402 0 40 CCAB CC1(C)[C@H](C(N)=O)CC[C@]1(C)[C@@H]1NC(=O)NC1=O 138365974 RVTGANPITYTGJN-QRPMWFLTSA-N 253.302 0.122 0 40 CCAB COC(=O)[C@]1(C)CN(C(=O)NCCn2cccn2)C[C@H]1C 225695548 OCQPJAHNANTWAK-BXUZGUMPSA-N 294.355 0.724 0 40 CCAB OC1(c2cnc(CN3CCC3)s2)CCNCC1 225428378 QKRKXNZVMRLLJW-UHFFFAOYSA-N 253.371 0.920 0 40 CCAB biogenic,in-vitro O=C(c1nc[nH]n1)N1CCOc2ccc(F)cc2C1 428442102 ZIQHDQNJRSHXCI-UHFFFAOYSA-N 262.244 0.979 0 40 CCAB CN(C)C(=O)N1CCC(C(=O)Nc2nc[nH]n2)CC1 48572006 HPFIYDOLWFMJFD-UHFFFAOYSA-N 266.305 0.137 0 40 CCAB CN(C)C[C@@H]1CN(C(=O)N(C)C)Cc2nccn2C1 96059194 YSPOWNFCUAQSJB-NSHDSACASA-N 265.361 0.558 0 40 CCAB CN1CCc2ncc(CNC(=O)c3cnn(C)c3)n2CC1 96197076 RYZJUTYELPQDPU-UHFFFAOYSA-N 288.355 0.035 0 40 CCAB COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(C)=O)CC2 247961679 VTBLIWFBAYXNKI-VIFPVBQESA-N 280.328 0.182 0 40 CCAB CNc1nccnc1[C@H]1CN(Cc2cnn(C)c2)CCO1 257241438 HYAROWBAQMQKHY-GFCCVEGCSA-N 288.355 0.825 0 40 CCAB CO[C@H]1CCN(CC(=O)N2CCCC2)C[C@@]12CCCO2 257269483 MQERDZOSACEHNG-ZFWWWQNUSA-N 282.384 0.879 0 40 CCAB O=C(NC[C@]1(O)CCN(c2ncccn2)C1)C1CCC1 257302351 SCOOXWNAEIGKJF-CQSZACIVSA-N 276.340 0.334 0 40 CCAB CO[C@H]1CN(c2ccnc(C)n2)C[C@H]1CC(=O)N(C)C 585277889 YTWKXVIVTRGXPY-NEPJUHHUSA-N 278.356 0.715 0 40 CCAB CNC(=O)C[C@@]1(COC)CN(Cc2ccncc2)CCO1 585277803 YBZQTLXUHJMZHL-HNNXBMFYSA-N 293.367 0.435 0 40 CCAB COC[C@H]1Cc2c(ncn2C)CN1C(=O)c1ccn(C)n1 585094966 XNCNOGZUASARHT-SNVBAGLBSA-N 289.339 0.367 0 40 CCAB C[C@H]1CCCN(CCNC(=O)c2ccc(O)nn2)C1 46862585 ZEXSVGIKWJTJMA-JTQLQIEISA-N 264.329 0.644 0 40 CCAB CNC(=O)CN1CCC[C@H](c2nnc3n2CCCCC3)C1 58918866 QMCXWKIKEQDWMN-LBPRGKRZSA-N 291.399 0.930 0 40 CCAB O=C1CCSC[C@H](C(=O)NCc2ccco2)N1 75171158 LYSCHPFYTMPALK-SECBINFHSA-N 254.311 0.518 0 40 CCAB Cc1nccc(N2CCN(c3ccnc(N(C)C)n3)CC2)n1 78297063 SGADTIALCZVOAY-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB O=C1OC[C@H](COCCCCOC[C@@H]2COC(=O)O2)O1 214504911 HZGBRTQAXNTXCC-AOOOYVTPSA-N 290.268 0.871 0 40 CCAB O=S(=O)(C1CC1)N1CC[C@@H](Oc2ncc(F)cn2)C1 407947125 IFOROCDOGSTRAH-SECBINFHSA-N 287.316 0.561 0 40 CCAB CCN(CC)S(=O)(=O)N1CC(c2ccncn2)C1 607855397 TZUKSIMMUMKICQ-UHFFFAOYSA-N 270.358 0.462 0 40 CCAB CCOC(=O)CSc1nc(C(N)=O)c(N)n1CC 13640708 JXCPEBNYRPBVGH-UHFFFAOYSA-N 272.330 0.239 0 40 CCAB C[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccccc1 16789919 MPMQPTGUEQHLLA-GXSJLCMTSA-N 274.363 0.893 0 40 CCAB CN(C)CC(=O)Nc1ccc(-c2ncn(C)n2)cc1 166043528 JIQAYUZCUAQADR-UHFFFAOYSA-N 259.313 0.982 0 40 CCAB CS(=O)(=O)NC[C@@](O)(c1ccccc1)C1CCOCC1 575612397 MEXHROXLOFRDGF-CQSZACIVSA-N 299.392 0.850 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 29207683 YLJDUNPFJSMJLQ-CYBMUJFWSA-N 296.392 0.769 0 40 CCAB CN(Cc1ccc(F)c(F)c1)C(=O)[C@H]1C[C@@H](O)CN1 37805984 AFEZPYLVJKXUQJ-BXKDBHETSA-N 270.279 0.646 0 40 CCAB O=S(=O)(NCCCc1cnoc1)c1cccnc1 245173999 YFSMKTFEQBYJTM-UHFFFAOYSA-N 267.310 0.981 0 40 CCAB COc1ccnc(N2CCN(CCC(=O)O)CC2)c1 69485343 VCOUMUXCPLFGQA-UHFFFAOYSA-N 265.313 0.687 0 40 CCAB O=C(O)CN1CC[C@H](n2cnc3ccccc32)C1=O 663218467 DSOPEYAMEUCLKC-NSHDSACASA-N 259.265 0.894 0 40 CCAB O=S(=O)(CCC(F)(F)F)N1CC[C@@H]2CCN[C@@H]2C1 624361988 DEEKNSBWZZKGFG-DTWKUNHWSA-N 286.319 0.952 0 40 CCAB COc1ncnc2c1CCN(C(=O)c1cc[nH]n1)CC2 1565543112 WWRDHHHHDVULPT-UHFFFAOYSA-N 273.296 0.449 0 40 CCAB CS(=O)(=O)NC1CC2(CCN(C(=O)c3cc[nH]c3)C2)C1 1565551901 MATJETMJMWQPNY-UHFFFAOYSA-N 297.380 0.559 0 40 CCAB COCCCNC(=O)C(=O)NCc1ccc(C)cc1 9908605 YGGXFJKALYNUOC-UHFFFAOYSA-N 264.325 0.764 0 40 CCAB CCCCNC(=O)[C@@H]1CCCCN1S(C)(=O)=O 29514026 SGEJLFKWVOVCHH-JTQLQIEISA-N 262.375 0.717 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)N1CCO[C@H]2CCCC[C@@H]21 51966569 VGHCSQJMUFWCJU-STQMWFEESA-N 297.399 0.352 0 40 CCAB C[C@@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 4383800 AVNRVVXERRDXDK-NXEZZACHSA-N 278.308 0.242 0 40 CCAB O=C(NCc1cccnc1-n1cccn1)c1cc[nH]n1 52663979 IOCCUBJDAWIXFL-UHFFFAOYSA-N 268.280 0.920 0 40 CCAB NC(=O)NC(=O)CCN(C[C@@H]1CCCO1)C[C@@H]1CCCO1 52850234 RDGBHVYQSZMCQF-RYUDHWBXSA-N 299.371 0.231 0 40 CCAB O=C(CCn1ncc(=O)c2ccccc21)N1CCNCC1 53299322 NKBKIIHCAIQIMD-UHFFFAOYSA-N 286.335 0.218 0 40 CCAB COC[C@H](OC)[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H]1OC 25626324 MWCGWFVDFLEGFY-UNQZSWDGSA-N 250.291 0.049 0 40 CCAB CN1CC2(CCC1=O)CCN(S(=O)(=O)C1CC1)CC2 108536377 BNSZVACNDJKBTJ-UHFFFAOYSA-N 286.397 0.813 0 40 CCAB Cc1nc(CN2CCCN([C@@H]3C[C@@H](C)OC3=O)CC2)no1 106868775 BVBPAVWNFNHVLJ-ZYHUDNBSSA-N 294.355 0.590 0 40 CCAB C[C@@H]1CN(C(=O)c2cnn3cccnc23)C[C@@H](C)O1 44005429 OXKPFAILYIEABP-NXEZZACHSA-N 260.297 0.979 0 40 CCAB CN(C1CCN(C(=O)c2ccccn2)CC1)S(C)(=O)=O 58305631 QCYICXZIQIGNQB-UHFFFAOYSA-N 297.380 0.578 0 40 CCAB CCOC(=O)N1CCN(C(=O)[C@H](NC(C)=O)C(C)C)CC1 28197349 BSQABCJMGMFPIG-GFCCVEGCSA-N 299.371 0.448 0 40 CCAB CCOc1ccnc(N2CCN(C(C)=O)CC2)n1 69560137 WHSLOGKABXWBHE-UHFFFAOYSA-N 250.302 0.544 0 40 CCAB CCOCCN1CCN(C[C@@H](O)c2ccco2)CC1 69628601 JRWRSCSCDZIGDG-CYBMUJFWSA-N 268.357 0.967 0 40 CCAB CC[C@@H](CO)NCc1cnc(N2CCCC2)nc1 62717796 BNDCZBVTCBZVSU-LBPRGKRZSA-N 250.346 0.937 0 40 CCAB CCC(CC)NC(=O)CN1C(=O)C(=O)N(C(C)C)C1=O 6435888 GFLOISXKXVMILP-UHFFFAOYSA-N 283.328 0.490 0 40 CCAB CN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2 4854751 KMISCISEZQHBGH-LLVKDONJSA-N 259.265 0.472 0 40 CCAB O=C(Cn1nnc(-c2ccccc2)n1)NC[C@@H]1CCCO1 7586275 AHARJCVOLOTJGY-LBPRGKRZSA-N 287.323 0.635 0 40 CCAB Cc1ccc(C)c(OCC(=O)OCC(=O)NC(N)=O)c1 7799641 AIGOFKRQGMEXKN-UHFFFAOYSA-N 280.280 0.420 0 40 CCAB CCCNC(=O)[C@@H](C)NC(=O)COc1ccc(C=O)cc1 9052216 OOALBDSVTXINRV-LLVKDONJSA-N 292.335 0.909 0 40 CCAB Cc1cnn([C@H](C)[C@H](C)NCCCNS(C)(=O)=O)c1 71882193 ZUBKQTSSDCZYOG-NWDGAFQWSA-N 288.417 0.670 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)c2cnn3ccccc23)C1 72140433 OGKVVDACXXXHSX-OAHLLOKOSA-N 288.351 0.473 0 40 CCAB NC(=O)N1CCC(C(=O)N[C@@H]2CCc3nccn3C2)CC1 75572962 RSZLGDJGOLILND-LLVKDONJSA-N 291.355 0.105 0 40 CCAB NC(=O)c1cc([C@H]2CCCN(C(=O)C3=COCC3)C2)n[nH]1 84338636 FECMHRYSAFEZAB-VIFPVBQESA-N 290.323 0.519 0 40 CCAB O=C(CN1C(=O)CC2(CCCC2)C1=O)NCC1CC1 95349047 VMBAVTNXNCJBBC-UHFFFAOYSA-N 264.325 0.832 0 40 CCAB O=C(CN1CCCS1(=O)=O)NCCC1=CCCC1 95435313 LEZLOJRRVTWUGQ-UHFFFAOYSA-N 272.370 0.639 0 40 CCAB C[C@@H]1NC(=O)c2nnn3c4ccc(Cl)cc4c(=O)n1c23 67321006 ICQOWARMTPDQMP-RXMQYKEDSA-N 289.682 0.960 0 40 CCAB C[C@@H](CNC(=O)C(=O)NCCO)c1ccccc1 408706626 BAJGRDLNLPXAGQ-JTQLQIEISA-N 250.298 0.015 0 40 CCAB N[C@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1 39952191 JOOCDHCBMLBIIN-RYUDHWBXSA-N 250.298 0.717 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)CN)C1 79390194 UXUUHJYPZNBSOT-SECBINFHSA-N 257.334 0.461 0 40 CCAB O=C(CSc1nnc(O)[nH]c1=O)NC1CCCC1 41605725 GDUMZJQVVHJCFG-UHFFFAOYSA-N 270.314 0.021 0 40 CCAB CS(=O)(=O)NCCCNC(=O)c1cccc2cn[nH]c12 45075260 LFLMWRVIZSGPES-UHFFFAOYSA-N 296.352 0.232 0 40 CCAB CC(C)C(=O)Nn1ccc2c(cnc3ccnn32)c1=O 40387620 LTJDZKJCMOBUFL-UHFFFAOYSA-N 271.280 0.770 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCN(C2CCCC2)CC1 45753785 XLWKDFCNKNAXCB-LLVKDONJSA-N 282.388 0.391 0 40 CCAB CC(=O)N1CC[C@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 96268792 NOYJKONUBGBFCQ-JSGCOSHPSA-N 266.341 0.636 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C2 97198445 YLIZOTULUXKDCU-MNOVXSKESA-N 297.380 0.057 0 40 CCAB O=C(O)CN1C(=O)C(c2ccccc2)=NC12CCOCC2 96516433 OOAJFMSVTCNAEI-UHFFFAOYSA-N 288.303 0.909 0 40 CCAB COC[C@@H]1CN(C(=O)C2CCOCC2)Cc2cnn(C)c21 96198236 DIHYJBWDMUVRSR-ZDUSSCGKSA-N 293.367 0.919 0 40 CCAB CC(C)(CO)CNC(=O)CCC(=O)NC1CCCC1 95439990 HYPOGAIJFWKDJM-UHFFFAOYSA-N 270.373 0.960 0 40 CCAB COCCN1CC[C@@]2(COCCN(c3ncccn3)C2)C1 96062314 RLQJMVMEHURVHS-OAHLLOKOSA-N 292.383 0.652 0 40 CCAB CCOC(=O)[C@]1(N)[C@@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242687247 UBFDHNFSAITZBH-SCRDCRAPSA-N 297.376 0.766 0 40 CCAB O=C1CO[C@@H]2CCN(C(=O)CCc3cccnc3)C[C@@H]2N1 257288254 PTNHYLAVZWBKIH-QWHCGFSZSA-N 289.335 0.130 0 40 CCAB NCC(=O)N1Cc2nccn2C[C@H]1c1ccccc1 257210779 BWDWUYNKRRUPNW-LBPRGKRZSA-N 256.309 0.925 0 40 CCAB CC(C)N(C)CC(=O)N1Cc2ncn(C)c2C[C@H]1CO 585094832 OQTHDIDQTLJGJZ-NSHDSACASA-N 280.372 0.006 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1ncoc1C 585277472 MAXKFATVVUEQKE-CYBMUJFWSA-N 281.312 0.480 0 40 CCAB O=C(NCc1ccccn1)N[C@@H]1CCS(=O)(=O)C1 48252878 LNZKHWLKAOIMTH-SNVBAGLBSA-N 269.326 0.068 0 40 CCAB Cc1nccn1CCNC(=O)c1cnn2cccnc12 52191650 FSHYEVPYBWDROU-UHFFFAOYSA-N 270.296 0.664 0 40 CCAB CN1CCO[C@H](CNC[C@H](O)c2ccccc2)C1 69582613 AVYFCIWTWQBXQM-KGLIPLIRSA-N 250.342 0.640 0 40 CCAB CCOc1ncccc1C(=O)NC[C@H]1CCS(=O)(=O)C1 65401487 YUNNMOHGBJJBBS-SNVBAGLBSA-N 298.364 0.645 0 40 CCAB CCCC1(CCCCC(=O)O)C(=O)NC(=O)NC1=O 5501799 QUDBCBWQALGVOX-UHFFFAOYSA-N 270.285 0.784 0 40 CCAB COCCCOC(=O)NCCCC[C@H](N)C(=O)O 16940664 CWNZICFFUYCKTA-VIFPVBQESA-N 262.306 0.331 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ocnc1C 643586228 LWMWNLXNBVCWDE-FOGDFJRCSA-N 284.312 0.484 0 40 CCAB Cc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@H](C)O 13250434 HBMXDLUHLFOVPB-QMMMGPOBSA-N 273.310 0.352 0 40 CCAB C[C@@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CCCCCC1 25408365 GCZKGUYTRVPUHI-STQMWFEESA-N 281.400 0.975 0 40 CCAB Cc1c([C@H](C)NC(=O)c2ccc[nH]c2=O)cnn1C 31596053 GJBGVKIZJKPUBU-QMMMGPOBSA-N 260.297 0.908 0 40 CCAB CCc1cc(N2CCN(S(=O)(=O)C3CC3)CC2)ncn1 624493774 ZLLVHOZYNIBEOP-UHFFFAOYSA-N 296.396 0.653 0 40 CCAB NC1(CO)COC2(OC1)C1CC3CC(C1)CC2C3 216759117 URXINFWOGSYTFM-UHFFFAOYSA-N 253.342 0.875 0 40 CCAB C[C@@H](Cn1cccn1)NCc1ccc(OCC(N)=O)cc1 30904524 PHEHGYAHICRODG-LBPRGKRZSA-N 288.351 0.926 0 40 CCAB O=c1[nH][nH]c(=O)c2nc(Nc3ccccc3)ncc12 8617049 STRPVOOSFZSRNF-UHFFFAOYSA-N 255.237 0.750 0 40 CCAB NC(=O)C1CCN(c2cncc(-n3cccn3)n2)CC1 32936817 KYKCEWDRIGFCLY-UHFFFAOYSA-N 272.312 0.364 0 40 CCAB NC(=O)NC(=O)CCN1CCN(c2ccc(O)cc2)CC1 22057354 FKNRJYJJAQLBLH-UHFFFAOYSA-N 292.339 0.099 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)N1CCC(C(=O)O)CC1 37433277 MGRNWASBSYZWOG-VIFPVBQESA-N 294.307 0.721 0 40 CCAB NCc1nnnn1-c1ccc(Br)cc1 54744383 RBYBCWCJSYDOJK-UHFFFAOYSA-N 254.091 0.884 0 40 CCAB Cc1cc(C(=O)N[C@@H](C)CN2CCN(C)CC2)n(C)n1 106815860 AXKSELHWVOVLBV-LBPRGKRZSA-N 279.388 0.094 0 40 CCAB O=S(=O)(c1ccc2ccccc2c1)N(CCO)CCO 35685961 KEOPZPUOPYEVME-UHFFFAOYSA-N 295.360 0.815 0 40 CCAB CC(C)CN1CCC(C(=O)NCCNC(=O)C2CC2)CC1 58060469 MFBBAMGXRWQTAR-UHFFFAOYSA-N 295.427 0.997 0 40 CCAB Cc1ccc(C(=O)NCCN2CCCS2(=O)=O)c(O)c1 58216625 XVVSIXZBKOBPBL-UHFFFAOYSA-N 298.364 0.466 0 40 CCAB Cn1ccn(CC(=O)Nc2cccc(Cl)c2)c(=O)c1=O 58245463 HHWGAKYFIXOTTL-UHFFFAOYSA-N 293.710 0.839 0 40 CCAB Cc1cnn(CCC(=O)/N=c2/[nH]nc(-c3ccccn3)[nH]2)c1 58381262 DSJXYVRHHIEOAM-UHFFFAOYSA-N 297.322 0.822 0 40 CCAB Cn1cc(S(=O)(=O)NC[C@@H](N)c2ccccc2)cn1 36297637 CGDLFMANIUUMNX-GFCCVEGCSA-N 280.353 0.398 0 40 CCAB Nc1nc(SCC(=O)Nc2nccs2)n[nH]1 13945878 UFLXYAGDZLGQFJ-UHFFFAOYSA-N 256.316 0.574 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)Nc1cnn(CC(N)=O)c1 65434379 SGQHRAURNPYRQH-VIFPVBQESA-N 291.311 0.714 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(C(=O)CO[C@@H](C)CC)C1 92561896 IETRGEKTUBJYJM-WDEREUQCSA-N 292.401 0.342 0 40 CCAB CC(C)NC(=O)CCNC1=NS(=O)(=O)c2ccccc21 9885072 DUOVTOOAXQVBIN-UHFFFAOYSA-N 295.364 0.640 0 40 CCAB O=C(NCc1cn[nH]n1)C1=NO[C@@H](c2ccccc2)C1 97011231 GAKIENXHCZAFSI-GFCCVEGCSA-N 271.280 0.939 0 40 CCAB CCC(O)(CC)CNC(=O)[C@@H]1CC(=O)N(C(C)C)C1 72295136 XJXNEBDRKLWBDY-LLVKDONJSA-N 270.373 0.911 0 40 CCAB COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)CN(C)C 97165044 IHCXCJHFBIFEJR-MNOVXSKESA-N 256.346 0.786 0 40 CCAB CCOC(=O)C1CCN([C@@H]2C[C@H](C(=O)OC)C[C@@H]2O)CC1 72309017 CPKFIAQAMFUTGG-XQQFMLRXSA-N 299.367 0.574 0 40 CCAB CCCS(=O)(=O)NCc1c(C)c(C)n[nH]c1=O 95398727 BETQBOYVDAOJMS-UHFFFAOYSA-N 259.331 0.216 0 40 CCAB O=S(=O)(Cc1ccon1)N[C@H](CO)c1ccccc1 95432904 JZNWHQQWALOLIN-GFCCVEGCSA-N 282.321 0.828 0 40 CCAB c1cnnc(NC[C@@H]2CN(Cc3ccon3)CCO2)c1 78894213 UQKUUYVPJIDFTH-GFCCVEGCSA-N 275.312 0.778 0 40 CCAB Cc1ccc(C(=O)NCC[C@@H]2CCCO2)c(=O)[nH]1 75119214 QMOCFYDCIMWBJD-JTQLQIEISA-N 250.298 0.982 0 40 CCAB CC(C)(CO)NC[C@H](O)COCc1ccc2c(c1)OCO2 26781253 GWQWAZWQKDLPJP-LBPRGKRZSA-N 297.351 0.653 0 40 CCAB COC(=O)c1nnc2n(c1=O)CCN2c1ccc(C)cc1 35587917 JUDVMKWLBHEHLJ-UHFFFAOYSA-N 286.291 0.885 0 40 CCAB C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)C1 79393023 HNSGUIRLLWEHCG-WCQYABFASA-N 291.351 0.861 0 40 CCAB COCCNC(=O)c1cc(C)nc(N2CCCC2)n1 72239878 HKQUBRQUWTZNTL-UHFFFAOYSA-N 264.329 0.761 0 40 CCAB O=c1cc2c(nn1CN1CCOCC1)CCCCC2 72405444 ZRXACYFIDIFIFW-UHFFFAOYSA-N 263.341 0.802 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 85468704 JLLVBFFHNXHJDI-JTNHKYCSSA-N 295.335 0.565 0 40 CCAB CN(C)C(=O)c1cnc2n1CCN(Cc1cccnc1)C2 96198647 JIQAZSCSMYGRDE-UHFFFAOYSA-N 285.351 0.996 0 40 CCAB CN1CCc2ncc(CNC(=O)c3cccn3C)n2CC1 96197070 IEGJFTSIQCQYTR-UHFFFAOYSA-N 287.367 0.640 0 40 CCAB C[C@H]1NC(=O)COC12CCN(c1ncc(F)cn1)CC2 96070234 CIAJWAGKAVGAMQ-SECBINFHSA-N 280.303 0.490 0 40 CCAB O=C(O)[C@H]1[C@H](C(=O)Nc2ccccc2O)[C@H]2C=C[C@H]1O2 245239497 JPAZEDWWVPYSIR-DDHJBXDOSA-N 275.260 0.985 0 40 CCAB CN(C)Cc1cncc([C@H]2CCCN2S(C)(=O)=O)n1 257264618 LVHOBEAVWJDAPB-GFCCVEGCSA-N 284.385 0.635 0 40 CCAB CNCC(=O)N1CCOC[C@@H]1CCc1nccnc1C 257217321 CYLSXDARONCJQB-LBPRGKRZSA-N 278.356 0.164 0 40 CCAB O=C(Cc1cccnc1)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257293507 QPUCSAXZHGICMA-NQBHXWOUSA-N 250.298 0.015 0 40 CCAB Cc1cc(O)nc([C@H]2CN(Cc3nccn3C)CCO2)n1 257251558 JRGAXZKXVWQORN-LLVKDONJSA-N 289.339 0.798 0 40 CCAB CC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)CN(C)C 257297666 RIJBQOUEKKRFNO-ZFWWWQNUSA-N 281.400 0.940 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)c2cnc(C3CC3)nc2)C1 257270928 MWFUIDQPMVTPEB-OAHLLOKOSA-N 290.367 0.493 0 40 CCAB C[C@H](C(=O)N1CCCCCC1)N1CCC(C(N)=O)CC1 52635718 SMSYGJMEIIBLRY-GFCCVEGCSA-N 281.400 0.975 0 40 CCAB Cc1ccnc([C@@H]2CN(C(=O)CN(C)C)CCO2)n1 257300304 RTUCEJAFDRDQPN-NSHDSACASA-N 264.329 0.247 0 40 CCAB CN(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@H]1O 250220869 HMCBKQZSQXAHGE-VXGBXAGGSA-N 273.329 0.415 0 40 CCAB Cc1nc2n(c1C)CCN(CCS(C)(=O)=O)C2 65463266 XDPRVYOYIGGNPC-UHFFFAOYSA-N 257.359 0.360 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)/C=C/c2ccco2)C1 96098035 RFGRJMXOHMACBZ-ZWNMCFTASA-N 269.322 0.938 0 40 CCAB Cc1cc(NC(=S)NC2=CCS(=O)(=O)C2)no1 575425856 YKTXLLQTUQFEBB-UHFFFAOYSA-N 273.339 0.582 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ccon1 585278081 ZJPKRAAPPGUYMP-CYBMUJFWSA-N 281.312 0.432 0 40 CCAB Cn1cnc(C(=O)N2CC[C@H]3[C@@H]2CC(=O)N3CC2CC2)n1 585107664 NGHMYXQOULOJDN-QWRGUYRKSA-N 289.339 0.041 0 40 CCAB COC[C@H](C)NC(=O)Nc1cccc(C(N)=O)c1 58282916 XZPGQBGMVSOXMA-QMMMGPOBSA-N 251.286 0.942 0 40 CCAB COc1ccccc1CC(=O)NCCc1ncon1 72288558 XNJJLLWJBGRZCT-UHFFFAOYSA-N 261.281 0.980 0 40 CCAB COCc1cc(C(=O)NC[C@H]2CCCNC2)no1 90254226 AJCOQIGBKFMDTM-VIFPVBQESA-N 253.302 0.550 0 40 CCAB C[C@@H](C(=O)NC1CC1)n1nc(-c2ccco2)cc(N)c1=O 101279485 WSJNTZVAIKUMDL-QMMMGPOBSA-N 288.307 0.925 0 40 CCAB O=C(Nc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1 5895594 SMYSBARSMGYVJE-SECBINFHSA-N 270.310 0.701 0 40 CCAB CCOC(=O)CN/C=C(\C=NNC(N)=O)c1ccccc1 4266227 RXXUJYDJGLAZBF-LZVGRGQCSA-N 290.323 0.834 0 40 CCAB CC(=O)NCCC(=O)O[C@@H](C)C(=O)NCc1ccccc1 11774806 FNWZJNOBABVDBZ-NSHDSACASA-N 292.335 0.761 0 40 CCAB OCCN1CSC(=S)NCCNC(=S)SC1 18062910 RZYJVRGTIRVXEZ-UHFFFAOYSA-N 297.496 0.425 0 40 CCAB CCN1CC[C@]2(CCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1=O 1565544932 VEYYDGBIEHPGOL-VLXAULBPSA-N 292.379 0.740 0 40 CCAB Cc1ccc(=O)n(CC2CN(c3ncnc4[nH]cnc34)C2)n1 585603018 FCGHFSZGKIZSCC-UHFFFAOYSA-N 297.322 0.354 0 40 CCAB CCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C(C)C)C(=O)[C@H]13)O2 544097 AEDVTSVCGQKNTJ-YAMSLAJTSA-N 265.309 0.740 0 40 CCAB COc1ccc([C@@H]2NC(=O)CC[C@H]2N)cc1OC 1767144 NWEYOHGLPKLTPH-RNCFNFMXSA-N 250.298 0.982 0 40 CCAB CCO[C@H]1C=C[C@@H](OC(C)=O)[C@H](COC(C)=O)O1 4537910 OSPOBRCWZOKNRC-GRYCIOLGSA-N 258.270 0.799 0 40 CCAB O=C(Cn1cnc2ccccc2c1=O)O[C@H]1CCOC1=O 6547484 XYVDFVOZCJDEMP-NSHDSACASA-N 288.259 0.255 0 40 CCAB COc1ccccc1N1CCN(C(=O)CCC(N)=O)CC1 6954957 VEVOBIMHSSUFDP-UHFFFAOYSA-N 291.351 0.609 0 40 CCAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC1CC1 2635139 YZMRFMBIEXATJV-UHFFFAOYSA-N 286.287 0.964 0 40 CCAB CCCC(=O)N1CCN(C[C@@H](O)COCC)CC1 69739927 DRGDNBGXRKSMHE-GFCCVEGCSA-N 258.362 0.328 0 40 CCAB CC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1 12324766 VBHCAYOACXWZAP-UHFFFAOYSA-N 274.276 0.546 0 40 CCAB O=C1C[C@@H]2C(=O)Nc3nc(N4CCCCC4)nc(c32)N1 104279407 COKJDLITAIXVBR-ZETCQYMHSA-N 273.296 0.845 0 40 CCAB CC(C)NC(=O)c1cn(C)nc1C(=O)NC(C)C 20617170 QTXSXKFVBBTRBN-UHFFFAOYSA-N 252.318 0.697 0 40 CCAB Cc1c(NS(=O)(=O)N(C)C)cccc1C(=O)O 61857470 UZYYKRAVPFOWGE-UHFFFAOYSA-N 258.299 0.912 0 40 CCAB CC[C@H](CNC(=O)CN1CCNC(=O)C1)c1ccccc1 57338326 ZWUFXIQTPCXGCY-CYBMUJFWSA-N 289.379 0.728 0 40 CCAB COC[C@H](C)NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 27473131 VOPZTGAKKIWRDS-QMMMGPOBSA-N 276.292 0.677 0 40 CCAB CCOC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1 12732074 BKLDFXAZEQPGNF-LLVKDONJSA-N 279.271 0.809 0 40 CCAB CC(C)CNC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O 3452810 ZWZVFZNCHSVBGS-UHFFFAOYSA-N 295.339 0.492 0 40 CCAB CCCN(CC(=O)NC)S(=O)(=O)Cc1ccccc1 48673733 QYIRQSFYYFXUFV-UHFFFAOYSA-N 284.381 0.974 0 40 CCAB O=C1CC[C@@H](C(=O)N2CCc3sccc3C2)N1 65611048 HKUXVMKWGXZESF-VIFPVBQESA-N 250.323 0.911 0 40 CCAB COc1ccc(C2=NO[C@H]3[C@H](O)[C@@H]4OC[C@@H](O4)[C@@H]23)cc1 6668860 CTKFYNPDOYBZFQ-JPKGWIMLSA-N 277.276 0.530 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccccc1F 6719297 HJEYAXKTAGZZNO-WCBMZHEXSA-N 286.353 0.686 0 40 CCAB COC(=O)[C@@](C)(O)Cn1cc(Br)ccc1=O 70713757 MMOBEMHQWKYURJ-JTQLQIEISA-N 290.113 0.535 0 40 CCAB in-vitro CC[C@H](C)[C@H](NC(=O)CCn1ccnc1)C(=O)O 19472333 OWMXYAAJEBUEFJ-ONGXEEELSA-N 253.302 0.889 0 40 CCAB NC(=O)CSCC(=O)NCCc1c(F)cccc1F 71821562 PTKKDLURPKRPHR-UHFFFAOYSA-N 288.319 0.842 0 40 CCAB O=C1CCC(=O)N1CCn1nc2c(Cl)cccn2c1=O 97019517 MMYYUUZGUJGCAE-UHFFFAOYSA-N 294.698 0.298 0 40 CCAB Cc1[nH]ncc1S(=O)(=O)N[C@H]1CC[C@@H](C(=O)O)C1 97061598 UOTWUDRMNXNRAK-SFYZADRCSA-N 273.314 0.250 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(Cc2ccn(C)c2)C1 97051686 IYOYZIIVKDDRIL-LBPRGKRZSA-N 271.386 0.539 0 40 CCAB CC(C)NC(=O)CNC(=O)NCCc1nc(C(C)C)no1 69043017 GKLNGEUAFXGERM-UHFFFAOYSA-N 297.359 0.559 0 40 CCAB CC/C=C(\C)C(=O)N1CSC[C@H]1C(=O)NOC 97299735 BZJIVRXNHMZFCV-QRJSTWQJSA-N 258.343 0.922 0 40 CCAB CN1C(=O)N[C@](C)([C@H]2CCCN(Cc3ccon3)C2)C1=O 76059317 IRFJYAGHUXOURT-IINYFYTJSA-N 292.339 0.827 0 40 CCAB C[C@@H](CNC(=O)c1ccc(O)cc1O)N1CCOCC1 95349613 AGNPULKGGBWNIO-JTQLQIEISA-N 280.324 0.548 0 40 CCAB Cc1ccc(/C=C/C(=O)NC[C@@]2(O)CCOC2)o1 95438497 UHDOAVSBTTXFJC-IHVVCDCBSA-N 251.282 0.869 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CCOc1ccccc1 88375004 JKNLXYSMTKIORZ-LBPRGKRZSA-N 279.292 0.768 0 40 CCAB COC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C)n1cncn1 95970887 ICLAKXVFXXHRLU-VHSXEESVSA-N 269.301 0.970 0 40 CCAB NC(=O)c1cc(CNc2ncc(Br)cn2)on1 79099106 FKFNWGMFEQMGLX-UHFFFAOYSA-N 298.100 0.938 0 40 CCAB NC(=O)[C@@H]1CCCCC[C@H]1NC(=O)c1nccnc1N 79099479 HIYUZSOJVPDVQM-RKDXNWHRSA-N 277.328 0.223 0 40 CCAB CCOC[C@]1(C(N)=S)C[C@@H]1S(=O)(=O)CC 217972568 HJTWZFHWVCPBOC-IONNQARKSA-N 251.373 0.502 0 40 CCAB COC[C@@](C)(O)CNC(=O)C(=O)Nc1cccc(F)c1 70643961 IXEYCEGBXJHPEK-ZDUSSCGKSA-N 284.287 0.278 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 72368509 FUKWEMFGQUQEEL-SNVBAGLBSA-N 264.329 0.361 0 40 CCAB C[S@](=O)c1nncn1CC(=O)NCCC(C)(C)C 78995865 FNUFCGXBBXXEMZ-GOSISDBHSA-N 272.374 0.568 0 40 CCAB O=C(Cc1c[nH]c2ccccc12)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468488 YIULDQHCSIOHLO-LALPHHSUSA-N 288.347 0.958 0 40 CCAB CNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225077083 WVCVKALDZPNLPY-UHFFFAOYSA-N 268.294 0.248 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)Cc2ccc(F)c(F)c2)CCO1 97238565 WAVQSPLIWSGYSQ-GFCCVEGCSA-N 298.289 0.481 0 40 CCAB CN1CCc2c(COCC(=O)N(C)C)cncc2C1 96189387 NOBTWGYSZYIBEL-UHFFFAOYSA-N 263.341 0.674 0 40 CCAB O=C(c1cccnc1)N1C[C@H]2C[C@H](F)[C@@H](O)[C@H]2C1 96205735 PLQSWTFZRGWKAQ-RHYQMDGZSA-N 250.273 0.873 0 40 CCAB CCc1nnsc1C(=O)N[C@H]1CCc2nnc(C)n2C1 97199200 DHPLRKWJWAOVGV-QMMMGPOBSA-N 292.368 0.745 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(c2ncccc2F)C1 97103029 MFBTUVHWKAQATJ-SECBINFHSA-N 273.333 0.739 0 40 CCAB CN1CCOC[C@]2(CCCN(Cc3cnn(C)c3)C2)C1 96076192 NANLYYLSVSURFX-OAHLLOKOSA-N 278.400 0.964 0 40 CCAB CC[C@H](C)N(C)C(=O)c1nc2c(o1)CN(CCO)C2 96254377 KEHFZQNBEZCEHZ-VIFPVBQESA-N 267.329 0.853 0 40 CCAB CN1CC2(CC[C@@H](CNC(=O)c3ccno3)CO2)C1 248089488 UMYUWPPRGOKKOD-JTQLQIEISA-N 265.313 0.515 0 40 CCAB CN1C(=O)CO[C@H]2CCN(C(=O)C3CCOCC3)CC[C@@H]21 257331128 XRMZBZQPIIFDDP-STQMWFEESA-N 296.367 0.261 0 40 CCAB CC(=O)NC(=O)[C@]1(CCCc2cnccn2)CCN1 257228030 FSAFSOLHDOIUDN-ZDUSSCGKSA-N 262.313 0.194 0 40 CCAB O=C1N[C@H]2OCCC[C@H]2C2(C[C@@H]3CC[C@H](C2)N3)N1 257311838 ULFINUZWGRFMQF-VWJZLNTJSA-N 251.330 0.705 0 40 CCAB Cc1nonc1CC(=O)N1CC[C@H]2NCCCC[C@H]2C1 257231377 GGLCHEDFVMUYOT-NWDGAFQWSA-N 278.356 0.911 0 40 CCAB Cc1ccc(C(=O)N[C@@H]2CC23CCN(C=O)CC3)c(O)n1 585142289 SERXTDCXZJVYPI-GFCCVEGCSA-N 289.335 0.836 0 40 CCAB CO[C@H]1CN(c2cnccn2)C[C@@H]1CC(=O)N1CCCC1 585276950 SVXPVUSDFPNCBJ-STQMWFEESA-N 290.367 0.940 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2ccncc2)CCO1 72379517 RTPJBWDSDBLDSH-ZDUSSCGKSA-N 263.297 0.059 0 40 CCAB O=c1ccc2c(N3CCCCC3)ncnc2n1CCO 575413761 VRSAUEIGWLBNEL-UHFFFAOYSA-N 274.324 0.774 0 40 CCAB COC(=O)CN1CCN(C(=O)N2CCCCC2)CC1 40487897 JJOWLVFMYSVHQN-UHFFFAOYSA-N 269.345 0.383 0 40 CCAB Cc1ccccc1CN1CCCN(CC(N)=O)CC1 30153660 CGOCZZBETOHLBF-UHFFFAOYSA-N 261.369 0.988 0 40 CCAB COC(=O)C1=NO[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100170826 KBVIPRCJINMKIJ-PSASIEDQSA-N 274.232 0.104 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)c2cccs2)C1 29207132 KFNVTMXYDOYNRY-VIFPVBQESA-N 288.394 0.902 0 40 CCAB O=C(O)c1nccnc1C(=O)NCc1ccncc1 1041449 PHVKGTPKCVWOCA-UHFFFAOYSA-N 258.237 0.500 0 40 CCAB COc1cc(C(=O)NCCN)cc(OC)c1OC 2568876 LWSNSHLHAABMRF-UHFFFAOYSA-N 254.286 0.401 0 40 CCAB O=C(Nc1ccc(-n2cncn2)nc1)c1ccc(=O)[nH]c1 32765401 RFWKSPOLVBBKOH-UHFFFAOYSA-N 282.263 0.603 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@@H]1CNC1=NCCN1 69736860 DUHDSXBJSIIRCZ-SNVBAGLBSA-N 268.361 0.935 0 40 CCAB Cc1nc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n[nH]1 69738980 YWRMZMGHVSNXLD-UHFFFAOYSA-N 299.290 0.738 0 40 CCAB COc1ncccc1CNC(=O)[C@@H]1CCCN(C(N)=O)C1 33017291 CAMOEGWTUKUDNI-LLVKDONJSA-N 292.339 0.497 0 40 CCAB O=C(NCCC(=O)N1CCOCC1)c1ccoc1 23098377 GODMREDFNVDOQZ-UHFFFAOYSA-N 252.270 0.258 0 40 CCAB Cc1nnc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)s1 23141945 MXXBTULRYPQCPT-UHFFFAOYSA-N 295.324 0.103 0 40 CCAB CCOC(=O)NCCC(=O)N[C@H](C)[C@H]1CCCO1 42484048 GRRXUTWENZDAJT-NXEZZACHSA-N 258.318 0.806 0 40 CCAB Cn1ccc(C(=O)N2CCC3(CCC(=O)NC3)CC2)n1 108535523 RLGPBQXXQNANHF-UHFFFAOYSA-N 276.340 0.553 0 40 CCAB C/C=C\C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O 104203218 BLJUUFICOYJFEX-JBZJHVSNSA-N 254.289 0.249 0 40 CCAB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)C(=O)Nc1ccccc1 56017864 PEOZHDLPRYSAAY-GHMZBOCLSA-N 289.335 0.738 0 40 CCAB C[C@H]1CN(C(=O)C2(CN)CCOCC2)C[C@@H](C)O1 44761449 UIQCNBWIKYJLOJ-PHIMTYICSA-N 256.346 0.378 0 40 CCAB Cc1ncsc1C(=O)N[C@@H](C)CN1CCOCC1 44940559 BSKNVVAPHCMTFN-VIFPVBQESA-N 269.370 0.902 0 40 CCAB C[C@H](NC(=O)c1cccc(-n2cnnn2)c1)[C@@H]1CCCO1 27859360 AFTXYVCUJMMRFZ-GWCFXTLKSA-N 287.323 0.960 0 40 CCAB CCCn1nnnc1Cn1nnc(-c2ccsc2)n1 69138016 SJCXUKGPPVHQHD-UHFFFAOYSA-N 276.329 0.846 0 40 CCAB COCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3313523 AYHQTOVLVMFQQG-UHFFFAOYSA-N 290.323 0.225 0 40 CCAB COc1ccc(C(=O)OCC(N)=O)c(OC)c1OC 3403605 CGEKEETZXKULNE-UHFFFAOYSA-N 269.253 0.355 0 40 CCAB Cc1ccccc1C(=O)NC1CCN(CC(N)=O)CC1 24928966 KLZDVBFWUFCUII-UHFFFAOYSA-N 275.352 0.675 0 40 CCAB CS(=O)(=O)Nc1cccc(C(=O)O[C@H]2CCOC2=O)c1 6009599 SIDGJKNARHSZPP-JTQLQIEISA-N 299.304 0.530 0 40 CCAB Cc1ccc(C(=O)N2CCOC[C@@H]2C(N)=O)c(F)c1 91782749 PEMJMQVIVKQOHO-LLVKDONJSA-N 266.272 0.460 0 40 CCAB CCc1nc(CN2CCC[C@H]2Cn2cncn2)no1 69620943 ZLXCVWKSYUVEGJ-JTQLQIEISA-N 262.317 0.888 0 40 CCAB Cc1cc([C@H]2CCCN2C(=O)Cn2cnnn2)on1 65475048 BHIFEKPJAOGQME-SECBINFHSA-N 262.273 0.333 0 40 CCAB C[C@@H]1CCc2c(sc3[nH]c(=O)n(CC(=O)O)c(=O)c23)C1 9167745 LWUZTWAXBYMQTK-ZCFIWIBFSA-N 294.332 0.961 0 40 CCAB CC1(C)Cc2c(sc(NC(=O)C(N)=O)c2C(=O)O)CO1 6755039 AOTMVWYFYPHLCG-UHFFFAOYSA-N 298.320 0.721 0 40 CCAB C[C@@H](C1CC1)N(C(=O)CN1CCN(CCO)CC1)C1CC1 71810496 BRPMCFKGCMRQON-ZDUSSCGKSA-N 295.427 0.386 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)N1CCC[C@H](c2ccn[nH]2)C1 72270602 XCFDXHXMGGWXBL-STQMWFEESA-N 292.383 0.836 0 40 CCAB Cc1nc([C@H]2CCCN2CCC(=O)N2CCOCC2)no1 84280934 IHPIILTZOUDJEE-GFCCVEGCSA-N 294.355 0.764 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@@H](C)O)CC2)no1 75602823 KLTTUUUREJDEJC-SECBINFHSA-N 253.302 0.122 0 40 CCAB Cc1n[nH]cc1CN[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C 72300522 ORXGKGABLKSXFA-JOYOIKCWSA-N 286.401 0.478 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@@H](C1CC1)N(C)C 95953210 KAJPHYKSWBNZIB-NSHDSACASA-N 287.385 0.910 0 40 CCAB COc1cccc(C(=O)NCCc2ncn[nH]2)c1N 88652729 WCWZETQZQYGGLV-UHFFFAOYSA-N 261.285 0.368 0 40 CCAB O=C1CC[C@@H](NC(=O)[C@H]2COc3ccccc3C2)C(=O)N1 89753272 ABVAWTZOPFQHAB-GHMZBOCLSA-N 288.303 0.159 0 40 CCAB C[C@H]1CCCCN1CCNC(=O)[C@H](C)n1cncn1 60524431 YRGIZULIYCBQPC-RYUDHWBXSA-N 265.361 0.830 0 40 CCAB Cc1ccc2c(c1)CCCN2C(=O)Cn1ccc(=O)[nH]c1=O 32904901 VMLXFMSECXRLHQ-UHFFFAOYSA-N 299.330 0.824 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CN)CO 218475440 VEZNRSUETMFNOP-JHJVBQTASA-N 287.356 0.664 0 40 CCAB O=C(O)CC1CCN(CC(=O)N2CCCC2)CC1 35605669 BVCSBZHRRSSCER-UHFFFAOYSA-N 254.330 0.796 0 40 CCAB C[C@H](Oc1ccc2c(c1)CCC2)C(=O)N1CCNC(=O)C1 33225014 WADFXMNRZFGPPE-NSHDSACASA-N 288.347 0.901 0 40 CCAB Cc1cc(Nc2ncnc3c2NC(=O)CN3)nn1C 41121434 QTEOROJSMRHXIA-UHFFFAOYSA-N 259.273 0.626 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1ccccc1 44441062 GUBXNQZFZIERJD-UHFFFAOYSA-N 273.292 0.231 0 40 CCAB CONC(=O)c1nnn(-c2ccc(Cl)cc2)n1 75163670 DJZJWQVPOCYLJU-UHFFFAOYSA-N 253.649 0.607 0 40 CCAB O=C(NCC[C@H](O)c1ccco1)C(=O)NCC(F)(F)F 77112570 WJSFBUYQMOEDQW-ZETCQYMHSA-N 294.229 0.498 0 40 CCAB N[C@H]1CN(C(=O)CCc2n[nH]c(Cl)n2)C[C@@H]1C1CC1 91620450 KTZUKZRQFVQTRX-BDAKNGLRSA-N 283.763 0.586 0 40 CCAB CCc1cc(=O)n(C)c(N2CCC(C(=O)O)CC2)n1 96516759 NXRRUCZOGSFKEP-UHFFFAOYSA-N 265.313 0.644 0 40 CCAB Cc1cnc(N2CCC3(CC2)OCC(=O)N[C@@H]3C)nc1 96201487 WTJQJTNPVCFZRD-LLVKDONJSA-N 276.340 0.659 0 40 CCAB CNS(=O)(=O)Cc1c(Br)cnn1C 96524429 OVCUFXCRHVHZSB-UHFFFAOYSA-N 268.136 0.232 0 40 CCAB O=C1[C@H]2CN(Cc3ccncc3)C[C@H]2CN1c1cncnc1 96053652 NHWZHWBCUNBCNK-ZFWWWQNUSA-N 295.346 0.966 0 40 CCAB NCCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1 257253518 JZGLEQLQSYYANW-MGPQQGTHSA-N 294.351 0.028 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H]2Cn2cccn2)n1 257324402 WONWQCAUAMBQKW-LLVKDONJSA-N 259.313 0.921 0 40 CCAB CN1CCN(C(=O)c2ccc(F)cc2)[C@H](C(=O)N(C)C)C1 257299719 RRFKOZOSXWWUGR-ZDUSSCGKSA-N 293.342 0.670 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cncnc1C 585288393 ZILREBPGEGWFCF-UPJWGTAASA-N 295.339 0.286 0 40 CCAB CO[C@H]1CN(C(=O)CCCn2cccn2)C[C@H]1CC(N)=O 585275739 ADRBLLCIMRIZHV-NEPJUHHUSA-N 294.355 0.012 0 40 CCAB COc1ccc(NC(=O)NCCc2nc(N)n[nH]2)cc1 585140064 UKLDHXRKHQXCEA-UHFFFAOYSA-N 276.300 0.760 0 40 CCAB NC(=O)[C@H]1CN(C(=O)[C@@H]2CCCc3ccccc32)CCO1 50850692 MUFVVMRARRJLDH-ZIAGYGMSSA-N 288.347 0.819 0 40 CCAB Cn1cnc(S(=O)(=O)N2CC[C@H](c3cc[nH]n3)C2)c1 72386245 TUORGZQPEFZGEB-VIFPVBQESA-N 281.341 0.321 0 40 CCAB CCCc1ccc(C(=O)N2CCn3c(CO)nnc3C2)o1 72373658 QHDDBMNWXUHUAO-UHFFFAOYSA-N 290.323 0.972 0 40 CCAB CCCC[C@@H](CN)NS(=O)(=O)c1cccnc1 95413790 YHQXMRWVQVYZPT-JTQLQIEISA-N 257.359 0.877 0 40 CCAB C[C@@H]1O[C@H](C)[C@H](C(=O)N2CCO[C@H](CC(=O)O)C2)[C@@H]1C 91293509 OQVCMRBZYJHWGL-UYNYGYNWSA-N 285.340 0.748 0 40 CCAB COC(=O)[C@@]1(NC(=O)OC(C)(C)C)[C@@H]2CNC[C@@H]21 250591819 LWOPWUYERHQJFQ-IJBDUVHLSA-N 256.302 0.272 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@@H](C)O1 5722919 XMAFQPWDTCGCJH-ZOQUXTDFSA-N 299.245 0.747 0 40 CCAB COCC(=O)NCC[C@H]1CCCCN1Cc1cnn(C)c1 19748907 MFOWRWRCNUZEFW-CQSZACIVSA-N 294.399 0.927 0 40 CCAB CS[C@]1(NC2CCCCC2)NN=C(C)C(=O)N1 19793773 QDXQTVOTRZCHLM-NSHDSACASA-N 256.375 0.978 0 40 CCAB COc1ccccc1-c1nnc(SCC(N)=O)n1N 3316100 UQMBNGGBWNXGHQ-UHFFFAOYSA-N 279.325 0.245 0 40 CCAB COc1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2)cc1OC 36750330 VRMMKXSPUIXDNT-GHMZBOCLSA-N 280.324 0.043 0 40 CCAB CC(=O)N1CCC(C(=O)N2CC[C@@H](c3ncon3)C2)CC1 245053666 PFRPGQAIPJASEI-GFCCVEGCSA-N 292.339 0.644 0 40 CCAB COc1ccc(N2Cc3nc(=O)n(C)n3C2=O)cc1 15085573 IKLRZPDPBQXIDR-UHFFFAOYSA-N 260.253 0.579 0 40 CCAB CN(C)C[C@H]1OC[C@H]2CN(C(=O)C3CC3)CC[C@@H]12 2055746509 PWNJIVOOFABBRD-JHJVBQTASA-N 252.358 0.822 0 40 CCAB CCOc1ccc(C(=O)NCCN2C(=O)COC2=O)cn1 575617292 VNPLSVPJJQLMPF-UHFFFAOYSA-N 293.279 0.189 0 40 CCAB Nn1c(S)nc2c(cnn2-c2ccccc2)c1=O 100891580 VDODNJVRAMZNDF-UHFFFAOYSA-N 259.294 0.585 0 40 CCAB COCCCNC(=O)CN1CCN(CC=C(C)C)CC1 40468462 ZZYQXFJCBQBPEB-UHFFFAOYSA-N 283.416 0.723 0 40 CCAB COCCOCC(=O)Nc1ccc(OCCOC)nc1 40512041 KTCSYXZAPKZIRV-UHFFFAOYSA-N 284.312 0.708 0 40 CCAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1 101359529 ONQGDCDWHZJBRV-FDYHWXHSSA-N 299.282 0.916 0 40 CCAB COc1cc(N)c(Cl)cc1C(=O)OCC(N)=O 2632205 WWJCDLCSLQGJKH-UHFFFAOYSA-N 258.661 0.573 0 40 CCAB Cc1nnc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)s1 3906532 NQNCLYCHYSUUSL-CWKFCGSDSA-N 281.293 0.439 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]2C2=C1[C@H]1C=C[C@H]2CC1 101003989 PYBQANXXYJHLQD-AATLWQCWSA-N 257.293 0.741 0 40 CCAB COC(=O)CCNC(=O)Cc1ccccc1OC 32988714 KBFXQTKEMPCLCH-UHFFFAOYSA-N 251.282 0.917 0 40 CCAB CC(C)(C)n1ncc2c(=O)n(NC(=O)C3CC3)cnc21 10034293 LWGATVSGYAJULH-UHFFFAOYSA-N 275.312 0.828 0 40 CCAB Cc1cccc(OC[C@@H](O)CN2CCC(C(N)=O)CC2)c1 2660996 NGZMKLSESVNSAB-AWEZNQCLSA-N 292.379 0.932 0 40 CCAB COc1ccccc1NC(=O)C[C@@H]1NCCNC1=O 537157 JNANEAQYBBOYRS-JTQLQIEISA-N 263.297 0.112 0 40 CCAB COc1cc(CNC(=O)CCn2cccn2)ccn1 42494931 NWVZEOWDYRKIHB-UHFFFAOYSA-N 260.297 0.993 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1C1[C@H]3C4C5[C@H]1[C@@H]5C2[C@@H]43 100759014 FOVABRXCXSLHGN-HUVFLKQNSA-N 279.299 0.648 0 40 CCAB C[C@H](NC(=O)C(=O)[C@@H]1C(O)=Nc2ccccc21)C(=O)O 25326774 ARTYSUSQKLAXHH-IMTBSYHQSA-N 276.248 0.530 0 40 CCAB COC(=O)[C@H](CO)NC(=O)c1cccc(C(F)(F)F)c1 35160346 LFVIYPSMSYPHMN-VIFPVBQESA-N 291.225 0.969 0 40 CCAB C[C@H]1CN(C)CCN1CC(=O)NCCCn1cccn1 89939011 KXWHUIXHWAISAY-ZDUSSCGKSA-N 279.388 0.025 0 40 CCAB COCc1nn(CC(=O)N2C[C@@H](C)C[C@H](C)C2)c(=O)o1 89920251 BYINJMPZCSZQJS-UWVGGRQHSA-N 283.328 0.487 0 40 CCAB O=C(CN1CCOCC1)N1CCc2sccc2C1 44894854 FRZJGODCUJLNMB-UHFFFAOYSA-N 266.366 0.965 0 40 CCAB O=C(O)c1cnn([C@H]2CCS(=O)(=O)C2)c1-n1cccc1 61957867 NFCCVSKBOBXNJP-VIFPVBQESA-N 295.320 0.732 0 40 CCAB NC(=O)c1cccc(Cn2c(-c3ncccn3)noc2=O)c1 58306793 VOQIEUSIKDVKMO-UHFFFAOYSA-N 297.274 0.441 0 40 CCAB O=C(NCc1ccnc(-n2cccn2)c1)c1cc[nH]n1 48698963 WKYURUBNJRBRJV-UHFFFAOYSA-N 268.280 0.920 0 40 CCAB O=C(C[C@H]1CNCc2ccnn21)NC1CC(F)(F)C1 306125774 DBXLYEMMBMSQHF-JTQLQIEISA-N 270.283 0.831 0 40 CCAB NS(=O)(=O)CCCNC(=O)CSc1ccccc1 48925286 HOVOQZXWXGGCGR-UHFFFAOYSA-N 288.394 0.574 0 40 CCAB O=S1(=O)CC[C@@H](n2cc(-c3nc[nH]n3)cn2)C1 4051823 MFNZUFAPWRPXQN-MRVPVSSYSA-N 253.287 0.028 0 40 CCAB C[C@H](Oc1ccc(/C=C2\NC(=O)NC2=O)cc1)C(=O)O 14011428 OWTWMCDGDJMLEM-LOBLAWFCSA-N 276.248 0.719 0 40 CCAB COc1cn(CC(=O)NCCC(C)C)c(CO)cc1=O 70666215 HNFQVTMKHMYPDL-UHFFFAOYSA-N 282.340 0.512 0 40 CCAB biogenic O=C(CSc1ncccn1)NC(=O)NCC(F)(F)F 15707438 VRPYDSYBYBGIQW-UHFFFAOYSA-N 294.258 0.957 0 40 CCAB CNCC(=O)NCCc1ccc(OC)c(OC)c1 19487525 WKWLURIMYPNLHO-UHFFFAOYSA-N 252.314 0.582 0 40 CCAB Cc1cc(C)c(C(=O)N(C)CC(C)(CO)CO)[nH]1 96004022 LVNULGLOIWDGOB-UHFFFAOYSA-N 254.330 0.694 0 40 CCAB COc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 9446281 LTRLGFAJKIETJV-UHFFFAOYSA-N 275.264 0.184 0 40 CCAB O=C1NC(=O)[C@]2(CCN(C(=O)[C@H]3CCc4ccccc43)C2)N1 72290747 NWJSLPOCXGNRBO-BLLLJJGKSA-N 299.330 0.527 0 40 CCAB CCCN(CC1CC1)S(=O)(=O)N1CCC[C@@H]1CO 95432942 ZCBXKHWCUUOJFL-GFCCVEGCSA-N 276.402 0.810 0 40 CCAB Nc1nc2[nH]c(-c3cccc(C(=O)O)c3)nc2c(=O)[nH]1 88724683 XXIFPYUSYMRBSK-UHFFFAOYSA-N 271.236 0.594 0 40 CCAB Cn1c(C(=O)NCCCO)nc2ccccc2c1=O 32073618 WKBXYXCABITZIL-UHFFFAOYSA-N 261.281 0.046 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)C(=O)O 218087332 OLBFCRMJUGVDBM-MDZLAQPJSA-N 299.348 0.378 0 40 CCAB CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CCNCC1)[C@@H](O)C2 216518361 UHJMLYDSMGHPOM-SUNKGSAMSA-N 252.358 0.605 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO 218147544 IDXPQNKVDPHMQV-XQQFMLRXSA-N 299.348 0.006 0 40 CCAB CC(C)CCN1CN=C(NS(=O)(=O)C(C)C)NC1 40387300 VSJNBMDBFBHRKP-UHFFFAOYSA-N 276.406 0.537 0 40 CCAB CC1=C[C@@]2(Nc3ccccc3O2)C(C(N)=O)=C(N)O1 40546274 MWQIFYBOZURPAT-ZDUSSCGKSA-N 259.265 0.777 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2NC(=O)CS[C@@H]2C1 91303821 VFRZUNQGMFJYBO-JGVFFNPUSA-N 258.343 0.837 0 40 CCAB O=C(NC1CC1)N1CCn2c(Cn3cccn3)cnc2C1 96201126 ATYMILYKHHSLSO-UHFFFAOYSA-N 286.339 0.816 0 40 CCAB CN(c1nncs1)S(=O)(=O)c1cnc2n1CCC2 333439280 LKECFUIOIXUZLE-UHFFFAOYSA-N 285.354 0.506 0 40 CCAB Cc1noc(CCNc2nnc(Cl)cc2C(N)=O)n1 96446519 HPDUVUQKYQZCPE-UHFFFAOYSA-N 282.691 0.575 0 40 CCAB CCOC(=O)C1=C(NC(N)=O)CN(C(=O)OC(C)(C)C)C1 95829784 MJAHHFLAKJFTHQ-UHFFFAOYSA-N 299.327 0.723 0 40 CCAB Cc1cc(C(=O)NCCC(=O)Nc2nccs2)n(C)n1 96192453 UWIPXBVVXWSXMA-UHFFFAOYSA-N 293.352 0.944 0 40 CCAB CN(C)C(=O)[C@@H]1CN(Cc2ccncc2)CCN1C 248042081 VSVGYQUWOYWYOW-ZDUSSCGKSA-N 262.357 0.286 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2cc3c(s2)CCC3)C[C@H]1O 257226795 FMFSKTGNYQTEMT-GHMZBOCLSA-N 280.393 0.984 0 40 CCAB O=C(O)CCC(=O)N1CCC[C@@H]1c1ccnc(O)n1 257218051 DBQVRDHQRZYLMC-SECBINFHSA-N 265.269 0.711 0 40 CCAB Cn1cnc(S(=O)(=O)N2CC(Cc3nccs3)C2)c1 257331741 XUBFHZIDFXVCTO-UHFFFAOYSA-N 298.393 0.740 0 40 CCAB CC(=O)N1CCCN(c2cnc([C@H]3CCCN3)cn2)CC1 257338625 YYGCCACDSMDHMZ-CYBMUJFWSA-N 289.383 0.960 0 40 CCAB Cc1cc(NC(=O)CCN2C[C@H](F)C[C@H]2C(N)=O)no1 284606135 AEFRKZVVUAMVBS-BDAKNGLRSA-N 284.291 0.209 0 40 CCAB O=C(N[C@@H]1CCN(C2CC2)C1)c1cnc2ccccn2c1=O 57554005 MPCODIIXPRFLOI-LLVKDONJSA-N 298.346 0.661 0 40 CCAB COCC(C)(C)NC(=O)CCNC(=O)[C@H]1C[C@@H]1C 66743678 PPEHRIDHXNNCDI-UWVGGRQHSA-N 256.346 0.690 0 40 CCAB CN(C)S(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1 69699378 ZSHJBYLPXDPOOK-UHFFFAOYSA-N 298.364 0.899 0 40 CCAB CS(=O)(=O)NC[C@@]1(O)CCOc2ccccc21 75158154 JBRMGDNKYZWTLU-NSHDSACASA-N 257.311 0.206 0 40 CCAB C[C@@H](CCc1cccn1C)NC(=O)Cn1cn[nH]c1=O 96007125 JSGKSCWMAMVWOY-JTQLQIEISA-N 277.328 0.047 0 40 CCAB CC(=O)NCc1nc(C)cc(N2CCOCC2)n1 96120891 XDPOWBSJECOOJM-UHFFFAOYSA-N 250.302 0.258 0 40 CCAB CS(=O)(=O)N1CC[C@H](S(=O)(=O)Cc2ccco2)C1 206694140 BZSYKMXXNFEDJM-JTQLQIEISA-N 293.366 0.228 0 40 CCAB CCN1C(=O)C[C@H](S[C@@H]2CC(=O)N(CC)C2=O)C1=O 17425598 HXYLUVMHPKKLPO-OCAPTIKFSA-N 284.337 0.014 0 40 CCAB O=C(Cn1cncn1)NC[C@@H]1Cc2ccccc2O1 19375161 DXJQQFNZWPHWNK-NSHDSACASA-N 258.281 0.398 0 40 CCAB Cc1nccn1CCNC(=O)NC1CCOCC1 225554725 CWUHJGKWGTYOJK-UHFFFAOYSA-N 252.318 0.670 0 40 CCAB O=C(O)[C@H]1CN(C(=O)Cc2ccc(F)cc2)CCO1 35605693 XACLDSAHTGTWQO-LLVKDONJSA-N 267.256 0.680 0 40 CCAB in-vitro Cc1cc(N2C[C@H]3C(=O)NC(=O)[C@@H]3C2)nc(C2CC2)n1 1888890056 CQXABZYTPGQGNX-NXEZZACHSA-N 272.308 0.371 0 40 CCAB N[C@H]1CCCN(Cc2cc(=O)n3ccccc3n2)C1 41029341 DPEPFERXNVCBOI-NSHDSACASA-N 258.325 0.618 0 40 CCAB O=c1cccnn1CCNS(=O)(=O)c1ccc(F)cc1 11856326 SJUCRTKPZFPIGM-UHFFFAOYSA-N 297.311 0.361 0 40 CCAB Cc1ccccc1NC(=O)Cn1cnc2c(nnn2C)c1=O 13531115 QWQQJVVETUUFCM-UHFFFAOYSA-N 298.306 0.472 0 40 CCAB CCC(=O)N[C@H]1CCc2onc(CN3CCOCC3)c2C1 2055730319 WOTMYSHXBHGDGZ-NSHDSACASA-N 293.367 0.890 0 40 CCAB CC[C@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)CCO1 30859379 OXLLPBZPOMOSNL-ZDUSSCGKSA-N 287.323 0.913 0 40 CCAB CN(Cc1nccn1C(F)F)C(=O)c1nccnc1N 31153185 AUPKKQSDPMOTNR-UHFFFAOYSA-N 282.254 0.923 0 40 CCAB O=C(O)CCCN[C@H]1CC(=O)N(c2ccccc2)C1=O 2500959 QPIUDLYFSDPRBN-NSHDSACASA-N 276.292 0.773 0 40 CCAB O=C([C@H]1CCCCO1)N1CCN(c2ncccn2)CC1 82316156 LXIYIGPFDKIRDZ-GFCCVEGCSA-N 276.340 0.694 0 40 CCAB COc1ncccc1CNC(=O)[C@@H]1CC(=O)N(C)C1 46199511 PMENEWGIDXWQIM-SNVBAGLBSA-N 263.297 0.185 0 40 CCAB CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(CCO)cc1 40715428 OTEPPPKABPPQIK-LBPRGKRZSA-N 279.340 0.853 0 40 CCAB COC[C@H](C)NC(=O)C1=NN(c2ccccc2)C(=O)CN1 32660695 LENJBOBJZBFCCR-JTQLQIEISA-N 290.323 0.087 0 40 CCAB C[C@H]1C[C@H](OC(=O)c2ccc(S(C)(=O)=O)cc2)C(=O)O1 32736505 QUIBOZJDUOPKRN-KWQFWETISA-N 298.316 0.951 0 40 CCAB NC[C@@H]1CN(S(=O)(=O)c2ccccc2F)CCO1 41161945 SJHNSNCSQKEFKG-SECBINFHSA-N 274.317 0.174 0 40 CCAB Cc1noc(CCCC(=O)N2CCOC[C@H]2C)n1 46746325 DIXWNPMCGAMEDA-SECBINFHSA-N 253.302 0.948 0 40 CCAB Cn1cc(CNc2nc(-c3nonc3N)no2)cn1 12428170 UGNXNRNRRYJGFQ-UHFFFAOYSA-N 262.233 0.047 0 40 CCAB N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 34498509 MPRDYMIZJFVAAH-IUODEOHRSA-N 278.352 0.914 0 40 CCAB in-vitro CCN1CCC[C@](O)(CN2C[C@@H](C)O[C@H](C)C2)C1 105966685 MUSALSZMBZNHGT-MGPQQGTHSA-N 256.390 0.942 0 40 CCAB C[C@H]1N(Cc2cccnc2)C(=O)COC12CCNCC2 306135389 OPOHPICBMFNEFB-GFCCVEGCSA-N 275.352 0.951 0 40 CCAB CC(=O)N1CCCN(C(=O)Cc2c(C)noc2C)CC1 48260769 ALAXHOSPFNGLRT-UHFFFAOYSA-N 279.340 0.915 0 40 CCAB O=S(=O)(c1ccc(S)nc1)N1CCOCC1 3888760 VCNXVLIMLQVVFT-UHFFFAOYSA-N 260.340 0.391 0 40 CCAB C[C@H]1CN(Cc2cccc(CNS(C)(=O)=O)c2)CCO1 49051150 CRSYVMASUIEWLV-LBPRGKRZSA-N 298.408 0.957 0 40 CCAB C[C@@H]1CN(C(=O)CN(C)c2cnccn2)CC(C)(C)O1 49181137 VBPNKXMUIQLKAQ-LLVKDONJSA-N 278.356 0.939 0 40 CCAB O=C1C[C@H](N(C(=O)Cc2cccs2)C2CC2)C(=O)N1 69844636 DYAJTMZDCJQBHP-JTQLQIEISA-N 278.333 0.697 0 40 CCAB CCOC(=O)Cn1ncn(-c2ccc(C)cc2)c1=O 6206246 GKYNHUDUWITLHY-UHFFFAOYSA-N 261.281 0.906 0 40 CCAB CCOC(=O)c1c2[nH]c(=O)[nH]c(=O)c2c2ccccn12 26475886 KDUIURNNIKMSIO-UHFFFAOYSA-N 273.248 0.646 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)O[C@@H]2CCOC2=O)c1C 14242109 KJVWUNOXTGEVLI-MRVPVSSYSA-N 281.264 0.890 0 40 CCAB CCOCCC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69947372 LGQQTJXQEYOKGE-CYBMUJFWSA-N 286.416 0.964 0 40 CCAB CONC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 8768066 RGKOUNJPVTZULQ-UHFFFAOYSA-N 291.307 0.221 0 40 CCAB COC(=O)c1ccc(NC(=O)CNC(C)(C)CO)cc1 7015208 WVDLOQUOBXKQSL-UHFFFAOYSA-N 280.324 0.772 0 40 CCAB COc1cc(CCC(=O)OCC(N)=O)cc(OC)c1 7271552 KGKONXUSDHIFGD-UHFFFAOYSA-N 267.281 0.665 0 40 CCAB NS(=O)(=O)c1cc(C(=O)O)cc2c1CCCC2 21969558 GFMSETFIZOSQQW-UHFFFAOYSA-N 255.295 0.911 0 40 CCAB Cc1nnc(SCc2ccc(C(=O)O)cc2)n(N)c1=O 20394421 VEMZJIUDOIKQLS-UHFFFAOYSA-N 292.320 0.651 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3ccc(F)cc3)[C@@H]2C1 9423973 JBVOVVFASGLAJB-NXEZZACHSA-N 286.353 0.686 0 40 CCAB CC(C)(C)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 71792690 CUCXFTMLQYBTDM-RVBSWOSCSA-N 251.282 0.652 0 40 CCAB O=C(NCc1ccco1)[C@@H]1CN[C@@H]2CCO[C@@H]2C1 306142386 WYFGRXGCTCGUNQ-MVWJERBFSA-N 250.298 0.663 0 40 CCAB COC(CN1CCN(C(=O)c2ccco2)CC1)OC 97095468 CEIKJTDVCFMICL-UHFFFAOYSA-N 268.313 0.656 0 40 CCAB O[C@H](CN1CCOCC1)Cn1ccnc1-c1ccccn1 97021517 VBEAHCIRPCYEPX-CYBMUJFWSA-N 288.351 0.638 0 40 CCAB COCc1noc(Cn2c(C)nn(C(C)(C)C)c2=O)n1 97085538 NRMPHSXUFPOCIJ-UHFFFAOYSA-N 281.316 0.686 0 40 CCAB CN(C[C@@H]1CCC[C@@H]1O)C(=O)NCc1ccon1 95974504 QXDBMAQVFDSDSP-ONGXEEELSA-N 253.302 0.977 0 40 CCAB CCc1ccc(S(=O)(=O)N[C@H]2CNC(=O)C2)s1 75158335 OEHMEINLEQFKRB-SSDOTTSWSA-N 274.367 0.477 0 40 CCAB Cc1cnc(CNS(=O)(=O)CC[C@H]2CCCO2)o1 89702348 JGKTXDXFRSRUIF-SNVBAGLBSA-N 274.342 0.972 0 40 CCAB Cn1nccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 13655880 ZNOFLMVZPNIGEF-UHFFFAOYSA-N 280.309 0.320 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)c2cnn3ccccc23)C1 72140434 OGKVVDACXXXHSX-HNNXBMFYSA-N 288.351 0.473 0 40 CCAB CC(=O)N1CCN(c2nccn3c(C)nnc23)CC1 238878144 OOQLSMWRYBZPMX-UHFFFAOYSA-N 260.301 0.101 0 40 CCAB CN1CCO[C@](C)(C(=O)NCCCn2ccnc2)C1 72379337 IUCSVAICIHJGBE-ZDUSSCGKSA-N 266.345 0.110 0 40 CCAB O=S1(=O)CC[C@@H](N(CCO)Cc2ccccc2)C1 49854611 AZHUUIMYWREBKB-CYBMUJFWSA-N 269.366 0.668 0 40 CCAB Nc1nc(N2CCC(C(=O)O)CC2)c2nc[nH]c2n1 85863667 QDULUDJYGADMGL-UHFFFAOYSA-N 262.273 0.236 0 40 CCAB Cc1ccc(OCC(=O)N2CCO[C@H](C(=O)O)C2)cc1C 49864816 SQJOJGOQNYYKAK-ZDUSSCGKSA-N 293.319 0.994 0 40 CCAB O=C(NS(=O)(=O)c1ncccc1F)C1CC=CC1 190395556 DACLSJCPMOFNMH-UHFFFAOYSA-N 270.285 0.992 0 40 CCAB O=C(NCC[C@H](O)c1ccco1)C(=O)NCc1ccco1 77112007 GMIMSCHJAHEQIN-NSHDSACASA-N 292.291 0.729 0 40 CCAB COc1ccccc1N1CC[C@@H](CN)S1(=O)=O 222541356 UUTJQKWLEJJMIK-VIFPVBQESA-N 256.327 0.562 0 40 CCAB COc1cc(C(=O)N[C@H](C)CCn2cncn2)on1 96502628 VCSDQDLRARKLBA-MRVPVSSYSA-N 265.273 0.483 0 40 CCAB Cn1nccc1C(=O)NCC(=O)Nc1ccccc1 96192305 BUAGDMLMEOUIAU-UHFFFAOYSA-N 258.281 0.789 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)CN)CC1 242750573 ZTVNEOBASCHODV-XYPYZODXSA-N 253.346 0.383 0 40 CCAB COc1ccccc1CC(=O)N1CC[C@@](O)(CN(C)C)C1 257337541 YTFCVKZGKWOGMM-MRXNPFEDSA-N 292.379 0.763 0 40 CCAB C[C@@H]1[C@@H](N)C(=O)N1c1cnn(C[C@H]2CCCO2)c1 252536792 JOLUGHJPRCCJCV-FBIMIBRVSA-N 250.302 0.125 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)c(O)c1 257313868 UUKCDAYYRGIMDD-YRGRVCCFSA-N 295.335 0.795 0 40 CCAB CN(C)CC(=O)N1C[C@@H]2[C@@H](CC[C@H]2Nc2cnccn2)C1 257292120 QKCNJBJVSOPPQC-YNEHKIRRSA-N 289.383 0.687 0 40 CCAB Cn1nc(C(=O)Nc2cc(-n3cccn3)ncn2)ccc1=O 90614179 YMQODYAGWRXHEU-UHFFFAOYSA-N 297.278 0.008 0 40 CCAB Cc1ccccc1OCC(=O)NCCn1cccnc1=O 827841849 NJJUJARTDBXVCD-UHFFFAOYSA-N 287.319 0.747 0 40 CCAB CC(C)N(C)S(=O)(=O)NCCc1cccnc1 48261773 BRHFXFNCJKTDRT-UHFFFAOYSA-N 257.359 0.799 0 40 CCAB COC(=O)[C@@H]1C[C@@H](N)CN(C(=O)OC(C)(C)C)C1 76697135 BEOGYMDIRWHZBM-RKDXNWHRSA-N 258.318 0.744 0 40 CCAB NCC(=O)N(Cc1ccc2c(c1)OCCO2)C1CC1 32112384 APHRNPUGORTMOJ-UHFFFAOYSA-N 262.309 0.908 0 40 CCAB C[C@@H]1CCCN(C(=O)c2c(C(=O)O)cnn2C)C1 12357914 BHHPHUDWYXUHGH-MRVPVSSYSA-N 251.286 0.990 0 40 CCAB Cc1cccc(O[C@@H]2CCN(S(C)(=O)=O)C2)n1 238817631 BVUJCPXPUNJWAP-SNVBAGLBSA-N 256.327 0.803 0 40 CCAB Cn1nc(NCCc2ccccc2)c(=O)n(C)c1=O 8966306 OESMLANYMKBAMY-UHFFFAOYSA-N 260.297 0.134 0 40 CCAB COC(=O)c1ccc(O[C@@H](C)C(=O)NC(N)=O)c(OC)c1 7033261 AWROIESRCKHBJF-ZETCQYMHSA-N 296.279 0.444 0 40 CCAB COc1cccc(OC[C@@H]2CCCN(CC(N)=O)C2)n1 1889074279 ODCPTXJENGGLLG-LLVKDONJSA-N 279.340 0.666 0 40 CCAB Cc1ccc(C(=O)O)c(OCC(=O)N2CCOCC2)c1 13035203 HTXPKVZTSOMYMI-UHFFFAOYSA-N 279.292 0.931 0 40 CCAB CCN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)C1CC1 2055756368 JLQDGDGLKHSBMB-VHSXEESVSA-N 258.343 0.174 0 40 CCAB O=C1COC(=O)N1CCNS(=O)(=O)c1cccs1 575615355 DMDGWWSOIJAITM-UHFFFAOYSA-N 290.322 0.005 0 40 CCAB COCc1ccccc1C(=O)N1CCO[C@H](C(N)=O)C1 50849328 DYVUXWIAIYPFPH-LBPRGKRZSA-N 278.308 0.159 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@@H]1CCCCNC1=O 40522031 OIHBETLOGRYULI-LLVKDONJSA-N 265.313 0.619 0 40 CCAB CN(C)c1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccn1 40535411 NNBUQVFLYBIDLC-LLVKDONJSA-N 297.380 0.407 0 40 CCAB COc1cc(CNCC(=O)O)cc(OC)c1OC 36723306 YVKIONKKSOFMJL-UHFFFAOYSA-N 255.270 0.887 0 40 CCAB O=C(O)[C@H]1CCCCN1C(=O)c1ccc(O)nn1 36974749 BFNCTPSMXQTFPP-MRVPVSSYSA-N 251.242 0.262 0 40 CCAB in-vitro O=C(O)c1cccc(S(=O)(=O)N[C@@H]2CCC[C@H](O)C2)c1 37002615 VADQRQZFUPOBOL-MNOVXSKESA-N 299.348 0.967 0 40 CCAB Nc1nc(=O)n([C@@H]2CCCO2)cc1Br 4994307 MLCGLOWNMBQPKQ-LURJTMIESA-N 260.091 0.897 0 40 CCAB CC(C)(C)NC(=O)CSc1nc(N)cc(N)n1 417740 RFLCNHBYPAAMCT-UHFFFAOYSA-N 255.347 0.648 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1cc(C)ccc1O 42221570 FFPWLJVLCNECPV-SECBINFHSA-N 250.298 0.955 0 40 CCAB CN(C)CCCNC(=O)c1ccccc1NS(C)(=O)=O 22913644 VLLFFUOMHHLAHV-UHFFFAOYSA-N 299.396 0.740 0 40 CCAB C[C@H]1c2cccn2CCN1C(=O)CNC(=O)C1CC1 47471280 CJWFVVOZUNOXDZ-JTQLQIEISA-N 261.325 0.918 0 40 CCAB O=C(Cn1nnc2ccccc21)N[C@H]1CCCCNC1=O 42479998 HUCOVRAIEZQIGZ-NSHDSACASA-N 287.323 0.216 0 40 CCAB O=C(COc1ccc(F)cc1)N[C@H]1CCCCNC1=O 42479043 OMJHRGVQNRMPGR-LBPRGKRZSA-N 280.299 0.989 0 40 CCAB CCCOc1ccccc1OCC(=O)N1CCNC(=O)C1 23419008 HUJSJHBAYQBAOP-UHFFFAOYSA-N 292.335 0.813 0 40 CCAB COC(=O)c1sccc1OS(=O)(=O)N(C)C 3125270 MZJUBSBMPYPYCP-UHFFFAOYSA-N 265.312 0.720 0 40 CCAB CONC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 25821993 MEPGKCGZAAGWFM-CQSZACIVSA-N 291.307 0.440 0 40 CCAB C[C@@H](c1nc(N)nc(N(C)C)n1)N(C)Cc1cnn(C)c1 27363411 LWKZUSFPQHCJTJ-VIFPVBQESA-N 290.375 0.446 0 40 CCAB C[C@@H]1CN(C(=O)CN2CCSC2=O)[C@H](C)CO1 45447587 CWAVALIMAUIOKF-RKDXNWHRSA-N 258.343 0.791 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N[C@@H](c1ccccc1)C1CC1 12918302 ADZRSKSWDICIKS-HNNXBMFYSA-N 299.330 0.804 0 40 CCAB COc1ccc(NC(=O)N(CCO)CCO)cc1 6018318 LKIZXTWSVVTDFZ-UHFFFAOYSA-N 254.286 0.514 0 40 CCAB C[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)NC(N)=O 6175206 UVDCUODNHFQHCS-ZETCQYMHSA-N 294.263 0.198 0 40 CCAB C[C@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)c1nc[nH]n1 91624376 ATGQIJXOXLZWQQ-ZETCQYMHSA-N 284.279 0.532 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)NCCCOC(C)C 4705195 SOTDZFYTDCLVST-CYBMUJFWSA-N 299.415 0.518 0 40 CCAB CC(=O)N1c2ccccc2C[C@H]1C(=O)N1CCOCC1 15772928 SQIGWTRKCRJWFU-AWEZNQCLSA-N 274.320 0.823 0 40 CCAB COCC(=O)N(CCC(=O)OC)C[C@H]1CCCO1 71634974 AWVLEYIWCFUIRT-SNVBAGLBSA-N 259.302 0.204 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)[C@@H](C)n1cncn1)C2 72278973 UQHARHJORZDZAT-MNOVXSKESA-N 274.328 0.475 0 40 CCAB COc1cccc(C(=O)NC[C@@H](C)c2nnn[nH]2)c1F 97377535 BTAQSCIUOMJJKV-SSDOTTSWSA-N 279.275 0.881 0 40 CCAB CC(C)Cc1nc(CNc2nn(C)cc2C(N)=O)no1 95994902 RXHFRLMJZVKQQY-UHFFFAOYSA-N 278.316 0.713 0 40 CCAB Cc1cc(C)c(CNC(=O)NCCn2ccnc2)c(=O)[nH]1 75117653 YZAOKXDIBXRVPA-UHFFFAOYSA-N 289.339 0.688 0 40 CCAB COCCOc1ccc(NC(=O)[C@H]2CCC(=O)NC2)cn1 61397713 YHGKOLLYNZBCRP-JTQLQIEISA-N 293.323 0.572 0 40 CCAB CSCc1cccc(S(=O)(=O)NCCO)c1 72240337 CWBZRMHQBHZAJS-UHFFFAOYSA-N 261.368 0.820 0 40 CCAB O=C1C[C@H]2[C@H](C[C@@H](O[C@@H]3CCCCO3)[C@@H]2CO)O1 38540716 CORRAXPZMWTYIP-BZNQNGANSA-N 256.298 0.842 0 40 CCAB CC(C)n1nccc1C(=O)N1CCO[C@](C)(C(N)=O)C1 72379722 JXFJVFVDQBEBPJ-ZDUSSCGKSA-N 280.328 0.180 0 40 CCAB COC(=O)/C(NC(C)=O)=C(/C)I 31776615 KRFJBCWWXKPQGL-GQCTYLIASA-N 283.065 0.962 0 40 CCAB COCCC(=O)N1CCC[C@@H]1c1ccnc(N)n1 72350820 LPBVENQYBNFHQX-SNVBAGLBSA-N 250.302 0.759 0 40 CCAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)no1 225722239 JOKSNBLJCNUNLB-WDQPUEAGSA-N 264.237 0.576 0 40 CCAB O=C(c1ccno1)N1CC[C@@H](Oc2cnccn2)C1 225791679 BRLYFLKGHNXMJQ-SECBINFHSA-N 260.253 0.758 0 40 CCAB O=C(CO)N1CCN(C(=O)Nc2ccccc2F)CC1 89814147 RLYCILKUDNTSRE-UHFFFAOYSA-N 281.287 0.494 0 40 CCAB C[C@](O)(CNC(=O)C(=O)Nc1ccon1)c1ccco1 75156254 BPCZWRCXOUUNFK-LBPRGKRZSA-N 279.252 0.230 0 40 CCAB O=C(CCO)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1 96220128 QOWVANHBLUYTBR-SMDDNHRTSA-N 292.339 0.031 0 40 CCAB CN(CCn1cccn1)c1ncccc1S(N)(=O)=O 96405841 XRZPGPMFNWCLQM-UHFFFAOYSA-N 281.341 0.062 0 40 CCAB NC[C@@H]1COCCN1C(=O)OCc1ccccc1 95751218 PHVGNIVBGOBZCV-GFCCVEGCSA-N 250.298 0.983 0 40 CCAB Cc1ccc(N2CCC3(CC2)C(=O)N(C)CCN3C)nn1 96077117 HIZKOUNEDGZKTC-UHFFFAOYSA-N 289.383 0.528 0 40 CCAB O=C(O)c1ccn(-c2cc(C3CC3)nc3ncnn23)n1 96517387 BGRPNRIUNZIPCY-UHFFFAOYSA-N 270.252 0.886 0 40 CCAB CN(C)Cc1nn(C)c2c1CCN(S(=O)(=O)C1CC1)C2 96084156 MUOZXRPXOVWNPH-UHFFFAOYSA-N 298.412 0.332 0 40 CCAB O=C(NC[C@@H]1CC[C@@H]2NCCO[C@H]12)c1ccco1 96250290 BQSNSVHNVGFPOD-JBLDHEPKSA-N 250.298 0.776 0 40 CCAB CCc1nn(C)cc1CN1CCN(CCOC)C(=O)C1 97235535 KGNOFTNHODKSCK-UHFFFAOYSA-N 280.372 0.273 0 40 CCAB O=C(COCc1nc(-c2cccnc2)no1)NC1CC1 96182083 UKQUNQJYADYDIC-UHFFFAOYSA-N 274.280 0.927 0 40 CCAB CCc1ccc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cc1 257311772 UKXXWBKSTKFLMT-ZIAGYGMSSA-N 262.353 0.996 0 40 CCAB Cc1ccnc([C@@H]2CN(C(=O)c3nccn3C)CCO2)n1 257253193 JXXGDCDKAMZHQK-NSHDSACASA-N 287.323 0.732 0 40 CCAB CN1C(=O)CCC[C@@H]2CN(C(=O)c3cccnn3)CC[C@H]21 257209933 BSLXYACUNQWZDX-DGCLKSJQSA-N 288.351 0.950 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)C2CCNCC2)[C@H]1O 257298565 RMGWQNLWWQGVHI-JHJVBQTASA-N 270.373 0.373 0 40 CCAB O=C1CN([C@@H]2Cc3ccccc3[C@@H]2O)CCN1C1CC1 252498297 QXTGBPLOLHWMSA-ZBFHGGJFSA-N 272.348 0.951 0 40 CCAB CNC(=O)c1cnn2c([C@@H]3CCCCN3)ccnc12 257239266 HOPZNWUSYDFSRH-JTQLQIEISA-N 259.313 0.904 0 40 CCAB Cc1nc(NCCNS(C)(=O)=O)cc(-n2cccc2)n1 96024995 NBMOFSFANBNFNH-UHFFFAOYSA-N 295.368 0.537 0 40 CCAB Cn1cc(-c2noc(CNC(=O)c3ccco3)n2)cn1 390832239 YENPHBGYHSGSEW-UHFFFAOYSA-N 273.252 0.993 0 40 CCAB C[C@@H](CC(=O)N1CCO[C@H](C(=O)O)C1)n1ccnc1 576469989 GPBKGFZHIAYRAQ-UWVGGRQHSA-N 267.285 0.146 0 40 CCAB CNCC(=O)N1CC[C@@H](O)[C@H](Cc2cccc(F)c2)C1 585274295 IHGIKKYJEJYFNT-TZMCWYRMSA-N 280.343 0.797 0 40 CCAB CS(=O)(=O)N1CC(C(=O)Nc2ccc(F)c(F)c2)C1 70817538 YJMLXZCCPCQWQJ-UHFFFAOYSA-N 290.291 0.795 0 40 CCAB CN(C)CC(C)(C)CNC(=O)N[C@H]1CCS(=O)(=O)C1 71920289 JBUMIOPNHCJPSY-JTQLQIEISA-N 291.417 0.061 0 40 CCAB COc1ccc(C[C@](C)(NN)C(=O)O)cc1OC 21991873 RPCRUCVXKKSQBD-LBPRGKRZSA-N 254.286 0.553 0 40 CCAB in-vitro Cc1cc(C)n2nc(C(=O)NC[C@@H]3CCCOC3)nc2n1 19117339 VSIHILHQVMIAMU-NSHDSACASA-N 289.339 0.898 0 40 CCAB CCn1cc(CN(C)C(=O)Cc2nnc(N)s2)c(C)n1 19655602 ARBKGZQHEGVQLE-UHFFFAOYSA-N 294.384 0.846 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(C)CC1 22585609 DDVDLAKETSUXRT-STQMWFEESA-N 253.390 0.929 0 40 CCAB CCOC(=O)C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1 1889133945 HNGQWCCEEQPDFG-VIFPVBQESA-N 286.328 0.675 0 40 CCAB O=C(NC[C@]1(OCCO)CCOC1)[C@H]1CC=CCC1 617716909 ZDAFLBMQABALQY-GXTWGEPZSA-N 269.341 0.627 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](N2CC(CN)C2)C1 35572043 TXYPKNNBJAQGLR-NSHDSACASA-N 255.362 0.886 0 40 CCAB in-vitro NC(=O)COc1ccc([C@@H]2NC(=O)CS2)cc1 16401282 UVYSAVMYCPPTLI-LLVKDONJSA-N 252.295 0.412 0 40 CCAB Cc1nnsc1C(=O)N1CCCC[C@@H]1C(=O)O 20250363 MYZPISWNTQGTKR-SSDOTTSWSA-N 255.299 0.926 0 40 CCAB CN(C)c1ccc(CNS(=O)(=O)c2cnn(C)c2)cn1 46034327 XTYUQEQRSZADKC-UHFFFAOYSA-N 295.368 0.360 0 40 CCAB CC1(C)OC[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)O1 4933642 CKMMCZAVXJINCZ-JXUBOQSCSA-N 262.302 0.011 0 40 CCAB CN(C)C(=O)COC(=O)c1ccc2c(c1)OCO2 2649377 ZOFOFHILAZSZFB-UHFFFAOYSA-N 251.238 0.660 0 40 CCAB CN1CCN(c2nc(CC(N)=O)c3ccccc3n2)CC1 52537254 PKFAHULQLFABAC-UHFFFAOYSA-N 285.351 0.409 0 40 CCAB COC(=O)c1cc(-c2ccc(N)cc2)n2c(N)nnc2n1 8655749 HNXWCMMOQPCIIZ-UHFFFAOYSA-N 284.279 0.742 0 40 CCAB Cc1nc(CN2CCCN([C@H]3C[C@H](C)OC3=O)CC2)no1 106868776 BVBPAVWNFNHVLJ-JQWIXIFHSA-N 294.355 0.590 0 40 CCAB O=C(O)c1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 35347448 GVYPFTHMHGFUCD-SNVBAGLBSA-N 283.305 0.302 0 40 CCAB CN1CCO[C@H](C(=O)N[C@H](CCO)c2cccs2)C1 108143172 ZQSIGXWWOXUKFE-MNOVXSKESA-N 284.381 0.618 0 40 CCAB COCCNC(=O)Nc1cc(-n2cnnn2)ccc1C 47934266 DWEJXVYJCOHEOQ-UHFFFAOYSA-N 276.300 0.739 0 40 CCAB Cc1ccccc1OC[C@H](O)CN1CCN(CCO)CC1 22031085 POPJIFOBSCBPOG-OAHLLOKOSA-N 294.395 0.345 0 40 CCAB CN1CCN(S(C)(=O)=O)C[C@@H]1c1ccccc1 62109068 NNYYRBPADJUOLC-GFCCVEGCSA-N 254.355 0.935 0 40 CCAB CN(C)c1cc(C(=O)NC[C@H]2CCS(=O)(=O)C2)ccn1 44942786 TUNOYQWWPXWRRU-SNVBAGLBSA-N 297.380 0.312 0 40 CCAB [O-][n+]1onc2c1CC[C@@H]1N(O)[C@@H]3CCCC[C@@H]3[C@@]21O 2273514 UCVCSJWSCKNRFP-NUODRBITSA-N 267.285 0.074 0 40 CCAB Cc1ccc(COC(=O)CN2CCS(=O)(=O)CC2)cc1 58916915 XACXRWJHKWSNPV-UHFFFAOYSA-N 297.376 0.769 0 40 CCAB COC[C@@H](C)NC(=O)CSc1nnnn1C1CC1 12776527 VYRXFXAMCAEBJN-SSDOTTSWSA-N 271.346 0.251 0 40 CCAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C)C2=O)cc1 8643427 ZSDCZWHWEJDOET-HNNXBMFYSA-N 289.335 0.850 0 40 CCAB c1ncn(C[C@@H]2CCCN2Cc2nnnn2C2CC2)n1 69600909 ZGOWZEHDVSXJGW-NSHDSACASA-N 274.332 0.264 0 40 CCAB CC[C@H]1CN(C(=O)CN[C@@H](C)Cn2cc(C)cn2)CCO1 69819951 MRUWDMGOHHDDNN-KBPBESRZSA-N 294.399 0.807 0 40 CCAB CN(Cc1ccco1)C(=O)CN1C(=O)CN(C)C1=O 39586338 XEGLVRDOHPAUDD-UHFFFAOYSA-N 265.269 0.132 0 40 CCAB Cc1nccc(C(=O)N[C@H]2CCc3nnc(C)n3C2)n1 65473481 ZLMFNGFQHZFLAE-JTQLQIEISA-N 272.312 0.430 0 40 CCAB CC(C)[C@H](NS(=O)(=O)c1cccc2nonc12)C(=O)O 6669887 RBMOOHNRKUILGP-VIFPVBQESA-N 299.308 0.610 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)Sc2nnnn2C)C[C@@H](C)O1 6862547 BGZXCIYWFOXEHZ-IWSPIJDZSA-N 285.373 0.327 0 40 CCAB C[C@@](O)(CNC(=O)c1cc2ccccc2cc1N)C(=O)O 90279435 HZWXHIVFNALTLK-OAHLLOKOSA-N 288.303 0.987 0 40 CCAB COCCN1CCN(Cc2noc(C)n2)C[C@H]1C 71864772 RCBHQXZUMXAAKI-SNVBAGLBSA-N 254.334 0.531 0 40 CCAB Cc1ccnc(N2CCN(Cc3n[nH]c(C)n3)CC2)n1 96500777 GHIVKMQVQJPSEK-UHFFFAOYSA-N 273.344 0.534 0 40 CCAB CN1C[C@@H](C(=O)NCc2ccc(C(=O)O)o2)CC1=O 94554237 ZFTUOSSPXKLKHR-ZETCQYMHSA-N 266.253 0.072 0 40 CCAB COC[C@]1(C)NC(=O)N(CCCOCC(F)(F)F)C1=O 76019695 HYLLREJGSHAFGZ-JTQLQIEISA-N 298.261 0.912 0 40 CCAB Cn1cc(Cl)cc1C(=O)N1CCOC[C@@H]1C(=O)O 88374172 DNWUFBGMNUHFDB-SECBINFHSA-N 272.688 0.604 0 40 CCAB CC[C@@H](C)[C@@H](NS(=O)(=O)c1c(C)noc1C)C(N)=O 95950189 DMFNWYHBPMMVMV-HZGVNTEJSA-N 289.357 0.470 0 40 CCAB O=C(NCCN1CCOCC1)N1CCC12CCC2 75093317 JPNMVHKFMMLHCX-UHFFFAOYSA-N 253.346 0.657 0 40 CCAB O=c1[nH]c([C@@H](O)c2ccccc2)nc2c1CCNCC2 65373578 SWDODSMDFRZMTQ-ZDUSSCGKSA-N 271.320 0.540 0 40 CCAB Cc1cccc(NC(=O)CCC(=O)N2CCOCC2)n1 32721917 YTTKQHHNMWUFJH-UHFFFAOYSA-N 277.324 0.968 0 40 CCAB CCCNC(=O)[C@@H](C)NS(=O)(=O)c1c(C)noc1C 32738634 SXUIMSABJOYWLU-MRVPVSSYSA-N 289.357 0.484 0 40 CCAB CCN1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1 72206386 GPVWZUQTSZQCEL-UHFFFAOYSA-N 282.365 0.825 0 40 CCAB CCS(=O)(=O)[C@@H]1C[C@@]1(CN)NC(=O)OC(C)(C)C 217968524 OBVVBOSAPFSJAV-KCJUWKMLSA-N 278.374 0.416 0 40 CCAB Nc1cccc(COCC(=O)N2CCOCC2)c1 72220909 HJSGCTFFGIBIEM-UHFFFAOYSA-N 250.298 0.644 0 40 CCAB COCC(=O)N[C@H]1CCC(=O)N[C@H]1c1ccc(F)cc1 72397413 PEWANMUMGQOOIJ-FZMZJTMJSA-N 280.299 0.908 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CO 218467794 LZNHYMKJECPUMQ-SRVKXCTJSA-N 289.784 0.930 0 40 CCAB CC(C)N1CCCC[C@H]1C(=O)NCC1(O)CCOCC1 74197354 CTIZXIDTOIWMHQ-ZDUSSCGKSA-N 284.400 0.907 0 40 CCAB Cc1ccc2c(c1)C(=C1C(=O)NC(=S)NC1=O)C(=O)N2 39556014 ALKUCKQECZJAPD-UHFFFAOYSA-N 287.300 0.232 0 40 CCAB CS(=O)(=O)c1ccc(N2CCC(O)CC2)cc1N 42783744 MBUBGUCGSALUCG-UHFFFAOYSA-N 270.354 0.633 0 40 CCAB COc1ccc(S(=O)(=O)Nc2nc[nH]n2)cc1C(=O)O 45929113 GDKJQSQCTQTKJH-UHFFFAOYSA-N 298.280 0.312 0 40 CCAB CCS(=O)(=O)NCCCN(C)[C@@H]1CCSC1 89936582 JEVAMNINAGXMJD-SNVBAGLBSA-N 266.432 0.753 0 40 CCAB COc1cc(CCC(=O)N[C@H](C(=O)O)C(C)C)on1 96231247 AEANEXYMZAEZAL-NSHDSACASA-N 270.285 0.841 0 40 CCAB Cn1nccc1C(=O)NCCC(=O)Nc1nccs1 96192387 YGDXNOAYVYHZJV-UHFFFAOYSA-N 279.325 0.635 0 40 CCAB CCn1cc2c(n1)CN(C(=O)COC)C[C@@H]2COC 96045198 UWNQNOSUXBNRDC-SNVBAGLBSA-N 267.329 0.622 0 40 CCAB C[C@H]1CN(C(=O)CCNC(=O)c2ccnn2C)C[C@H](C)O1 96192390 PHCVSLLFVFZFEP-QWRGUYRKSA-N 294.355 0.176 0 40 CCAB CNc1cc(C)nc([C@H]2COCCN2C(=O)CCOC)n1 257225600 FGYOPBPHHYQLHB-LLVKDONJSA-N 294.355 0.763 0 40 CCAB COC[C@H]1CCCN(C(=O)COCc2ccnn2C)C1 284381426 PIWAMLZPRHHAJT-LBPRGKRZSA-N 281.356 0.822 0 40 CCAB Cn1cc(C(=O)N2CCC(Oc3ccccn3)CC2)nn1 96096849 MBIMOZYWKMHSBD-UHFFFAOYSA-N 287.323 0.894 0 40 CCAB COCCN1[C@H]2CC[C@H]1CN(C(=O)C1CC(O)C1)C2 585110148 PAAMZXACZZBGHS-ZFQMDJOTSA-N 268.357 0.079 0 40 CCAB COC[C@@]1(CC(=O)N(C)C)CCCN1Cc1cncn1C 585276835 RJEKDOFKQLUKIR-HNNXBMFYSA-N 294.399 0.879 0 40 CCAB NC(=O)CCCNC(=O)c1ccc2c(c1)OCCCO2 42926675 RKMKBDFITJFNJO-UHFFFAOYSA-N 278.308 0.843 0 40 CCAB COC(=O)CCN1C(=O)NC(C2CC2)(C2CC2)C1=O 69491838 IPQUJMNOSPCETM-UHFFFAOYSA-N 266.297 0.660 0 40 CCAB CSCC[C@](C)(O)CNC(=O)C(=O)Nc1ccon1 75157600 XOQVWCTUEGARJV-NSHDSACASA-N 287.341 0.233 0 40 CCAB CCCn1nnnc1CN1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1 107147153 LPGJORNNBBSYPE-DDHJBXDOSA-N 263.345 0.692 0 40 CCAB COC(=O)CN1C(=O)/C(=C/c2cccs2)NC1=S 8092033 ISXZZHXONUAQDG-YVMONPNESA-N 282.346 0.979 0 40 CCAB O=C(c1ccccc1)c1cc[n+](-c2c(O)c(=O)c2=O)cc1 26329907 COEJIRVFBAEHAJ-UHFFFAOYSA-O 280.259 0.496 0 40 CCAB CCOC(=O)C1=C(C)N2CCS(=O)(=O)N=C2S1 5447431 PBIOOWFKNJSNKX-UHFFFAOYSA-N 276.339 0.529 0 40 CCAB COc1cc(NC(=O)Nc2cc(OC)ncn2)ncn1 1888875586 KKIFFKDHESARQD-UHFFFAOYSA-N 276.256 0.928 0 40 CCAB COC(=O)c1c(Cl)cccc1-n1cc[nH]c(=O)c1=O 1888913386 IBSOEKZSVLMVGE-UHFFFAOYSA-N 280.667 0.966 0 40 CCAB C[C@H](c1nc(-c2ccco2)no1)N1CCNC(=O)C1 25916790 BLTOABHUNPOCIA-MRVPVSSYSA-N 262.269 0.822 0 40 CCAB CN(CCCNC(=O)c1cc(Cl)c[nH]1)S(C)(=O)=O 40089384 YHYXNOSPGMBPQO-UHFFFAOYSA-N 293.776 0.679 0 40 CCAB O=C1COC2(CCN(C(=O)c3cccc(F)c3)CC2)CN1 1565547747 WUXUIRTVNQXITA-UHFFFAOYSA-N 292.310 0.947 0 40 CCAB COC(=O)N1CCC(CNC(=O)NC[C@@H]2CCCO2)CC1 225554191 YYWPFLIGDHSFNB-LBPRGKRZSA-N 299.371 0.943 0 40 CCAB C[C@@H](C(=O)NCCN1CCCCC1)n1cncn1 40107524 NNWLRPIMIIIACL-NSHDSACASA-N 251.334 0.441 0 40 CCAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)O)C1=O 36722456 MBWVLFZMIRITDF-GFCCVEGCSA-N 284.218 0.816 0 40 CCAB O=C(O)C1CCN(S(=O)(=O)c2cccnc2)CC1 224271 RBKAABCGXZKFCH-UHFFFAOYSA-N 270.310 0.567 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nncn1N 415216 FJFMZKGUJAZDCT-RKDXNWHRSA-N 269.374 0.779 0 40 CCAB CCNC(=O)NC(=O)COC(=O)c1cccc(C)c1 3442900 BNGTXEHZOBESHJ-UHFFFAOYSA-N 264.281 0.998 0 40 CCAB CCOc1ccc(OC[C@@H](O)CN2CCNC(=O)C2)cc1 32774683 NGLMFADHHTZXJZ-LBPRGKRZSA-N 294.351 0.257 0 40 CCAB NC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 486175 UVIFFDSUQKBWQX-WDEREUQCSA-N 261.325 0.143 0 40 CCAB biogenic Cc1cc(C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)no1 42031905 VFTPHVQIYZOMIP-GHMZBOCLSA-N 267.329 0.822 0 40 CCAB Cc1nn(C)cc1CNC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100991611 YACKRCOHVOEAOY-BJDJZHNGSA-N 293.323 0.223 0 40 CCAB COC(=O)[C@H]1[C@H](C(=O)OC)C(C)(C)N2CCC[C@H]12 54969050 QZOLDQZLTJTYLN-OPRDCNLKSA-N 255.314 0.821 0 40 CCAB C[C@@H]1CCCN([C@H](C)CNC(=O)c2nccnc2N)C1 106574901 WITCSNBIPQVPPR-GHMZBOCLSA-N 277.372 0.909 0 40 CCAB O=C(NN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O)c1ccco1 101852224 WKNYOIBBAPBOIF-ZRUAGYDASA-N 276.248 0.087 0 40 CCAB COc1ccc(CN(C)C(=O)[C@@H]2C[C@H](O)CN2)cc1F 37758229 CVOVIJHSIZSKFG-JQWIXIFHSA-N 282.315 0.516 0 40 CCAB NC(=O)COc1ccc(NC(=O)C2CCOCC2)cc1 23056481 ZQNHBRJXMGHGPJ-UHFFFAOYSA-N 278.308 0.916 0 40 CCAB CC(C)n1nnnc1SCC(=O)N1C[C@H](C)O[C@H](C)C1 12602703 TWBOUKSBVNKKKF-AOOOYVTPSA-N 299.400 0.982 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@@H](N)C(C)C)CC2)on1 37803096 YQMDBHGCWYHPBS-ZDUSSCGKSA-N 280.372 0.611 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCc2sccc2C1 10924253 QHUKETXFCNZGQK-UHFFFAOYSA-N 291.332 0.183 0 40 CCAB CNC(=O)C(=O)N[C@H](C)C(=O)Nc1ccc(F)c(F)c1 12862708 AFLWQHGOQWXQOB-ZCFIWIBFSA-N 285.250 0.154 0 40 CCAB C[C@H](NCCCNS(C)(=O)=O)[C@@H](C)n1cccn1 69928584 HJIWPLROIAFLKT-WDEREUQCSA-N 274.390 0.362 0 40 CCAB CC(=O)Oc1cccc(/C=c2\sc3ncnn3c2=O)c1 16733015 CHERPLRJJWKRCH-WDZFZDKYSA-N 287.300 0.624 0 40 CCAB C[C@H](NC(=O)COC[C@H]1CCCO1)C(=O)N1CCCCC1 71888531 KQYGWQBNWUEMQD-QWHCGFSZSA-N 298.383 0.699 0 40 CCAB CCCNC(=O)c1ccc(N2CCS(=O)CC2)nc1 97009715 GVTRUYRQGLJYNK-UHFFFAOYSA-N 281.381 0.790 0 40 CCAB CCOC[C@H](O)CN1CCC[C@H](c2ccn[nH]2)C1 72282485 DZIBZSDWOXKWTI-NWDGAFQWSA-N 253.346 0.987 0 40 CCAB NC(=O)C1(NCc2ccc(-n3cccn3)cc2)CC1 97373813 WDVMFYWUDAATFO-UHFFFAOYSA-N 256.309 0.980 0 40 CCAB CCCc1c(C(=O)NC(CO)CO)[nH]c(C)c1C(=O)OC 95456347 YHURUEWZGPKFMX-UHFFFAOYSA-N 298.339 0.145 0 40 CCAB Cc1ccc(N2C(=O)N(CC(N)=O)C(=O)[C@@H]2C)cc1 9910495 AJDYEERHFLTPPK-VIFPVBQESA-N 261.281 0.637 0 40 CCAB O=S1(=O)C[C@@H](NCc2ccccc2F)[C@@H](O)C1 37487546 AYVCWTDSIFDZAY-MNOVXSKESA-N 259.302 0.073 0 40 CCAB Cc1cc(=O)c(OCC(=O)NCc2cccnc2)cn1C 79464364 DITFOJDOUQGSRL-UHFFFAOYSA-N 287.319 0.784 0 40 CCAB CC(=O)N1CC(C(=O)NCCOc2ccccc2)C1 70817541 ZRQAJAVPJZBQHW-UHFFFAOYSA-N 262.309 0.660 0 40 CCAB CN1N=C(C(=O)NCc2cccc(C(=O)O)c2)CCC1=O 37716611 XZSWBDQSUFNWIC-UHFFFAOYSA-N 289.291 0.609 0 40 CCAB CCOC(=O)c1n[nH]c(I)n1 40448818 YMFLKRFMBPWDLT-UHFFFAOYSA-N 267.026 0.586 0 40 CCAB COC(=O)c1ccncc1C(C(=O)OC)C(=O)OC 79045942 OGUIHFQQYZSYLH-UHFFFAOYSA-N 267.237 0.298 0 40 CCAB CSc1cncc(N2CCCN(CCO)CC2)n1 195566574 UYQQQVCGYZTHOC-UHFFFAOYSA-N 268.386 0.703 0 40 CCAB CCCCc1nn(CCO)c(N)c1S(C)(=O)=O 96527385 STGCUPHDZPXHGH-UHFFFAOYSA-N 261.347 0.204 0 40 CCAB CN(C)CC(=O)N1CC[C@]2(C1)C(=O)Nc1ccccc12 96244795 LZSQITIETFKUIH-OAHLLOKOSA-N 273.336 0.670 0 40 CCAB CCOC(=O)C1(O)CCN(Cc2ccon2)CC1 96444960 OZLZUXLRXQNCFQ-UHFFFAOYSA-N 254.286 0.565 0 40 CCAB CN(CC(=O)Nc1ccsc1)[C@H]1CCS(=O)(=O)C1 96421737 RQOXPQMWYMYEDT-JTQLQIEISA-N 288.394 0.806 0 40 CCAB COCCCNC(=O)CN1C[C@H]2CN3CCCC[C@@H]3[C@@H]2C1 96421820 DLCBXIADOXVDDX-RRFJBIMHSA-N 295.427 0.555 0 40 CCAB CCS(=O)(=O)N1CC[C@H]2C[C@H](c3ccncn3)O[C@@H]2C1 96046144 ZNRWLMREOIITEK-CYZMBNFOSA-N 297.380 0.978 0 40 CCAB Cc1ccc(CC(=O)N[C@@H]2CCc3nnc(C)n3C2)cn1 97198945 APQVTSMSTVARBV-CYBMUJFWSA-N 285.351 0.964 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2nccn2C)CCN1C(C)C 248159731 XBLOUFBGQWUKEY-LBPRGKRZSA-N 279.388 0.061 0 40 CCAB CCO[C@@H]1CCOC2(C1)CN(C(=O)c1ncccn1)C2 248375213 AMKNUFBEWDFFOL-LLVKDONJSA-N 277.324 0.887 0 40 CCAB O=C([C@H]1CN(c2ccc(F)cc2)CCN1)N1CCOCC1 257317698 VKVAPPSTOYDXDH-CQSZACIVSA-N 293.342 0.463 0 40 CCAB Cc1nc(O)cc([C@H]2CN(C(=O)CCC(=O)O)CCO2)n1 257265672 LZURKLKCEHCDCO-SNVBAGLBSA-N 295.295 0.255 0 40 CCAB CCn1nc(C(=O)N[C@@H]2CCC[C@@H](OC)[C@@H]2O)cc1C 257278154 OBATTYQTZQLWBX-RAIGVLPGSA-N 281.356 0.870 0 40 CCAB CCOCC(=O)N1CC2(C1)OCC[C@H]2CCOC 575404128 QAFXCFUARQNFAU-LLVKDONJSA-N 257.330 0.677 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ncoc1C 585277474 MAXKFATVVUEQKE-ZDUSSCGKSA-N 281.312 0.480 0 40 CCAB Cc1[nH]ncc1CCCNC(=O)[C@@H]1CSCN1 50183078 AYONFXBJMZUMBA-JTQLQIEISA-N 254.359 0.429 0 40 CCAB C[C@H](OCc1ccccc1)C(=O)N1CCOC[C@H]1C(=O)O 88374261 MGBPKBXVKLCDIN-AAEUAGOBSA-N 293.319 0.904 0 40 CCAB CC(C)(Br)C(=O)OCP(=O)(O)O 223334349 BKIPUOWVKFVRCL-UHFFFAOYSA-N 261.008 0.838 0 40 CCAB COc1ccc(CC2C(=O)NC(=S)NC2=O)cc1OC 5514315 YUYWEPVURLKSER-UHFFFAOYSA-N 294.332 0.393 0 40 CCAB C[C@@H]1CCC[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)[C@@H]1O 5082350 QBQZXZIYUPVIFD-JMLLCIOISA-N 269.341 0.587 0 40 CCAB O=C(CCNc1ncnc2[nH]cnc12)NCc1ccncc1 12324592 ODZDZVODHCJUIP-UHFFFAOYSA-N 297.322 0.866 0 40 CCAB COC[C@H](C)NS(=O)(=O)c1ccc2nc(O)oc2c1 19936458 SZKCDVUVUBJSJQ-ZETCQYMHSA-N 286.309 0.847 0 40 CCAB O=C(NCC(F)F)c1cncc([C@@H]2CCCN2)n1 205676052 LARRXCFQYFONLD-ZETCQYMHSA-N 256.256 0.896 0 40 CCAB Cc1cc(=Nc2cccc([C@H]3CNCCO3)n2)[nH][nH]1 607855395 TYQWKCNEPFHPPR-LLVKDONJSA-N 259.313 0.940 0 40 CCAB Cn1cc(CN2CC[C@H](O)[C@@H](N3CCOCC3)CC2)cn1 643913827 ISNPHLVUGWMVEV-GJZGRUSLSA-N 294.399 0.078 0 40 CCAB O=C(/C=C/c1ccco1)NC[C@]1(OCCO)CCOC1 855405802 PYIMPZDFAHIZAG-RDFMZFSFSA-N 281.308 0.577 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1 28700395 RIMGKXKJLUUVFH-JTQLQIEISA-N 293.323 0.196 0 40 CCAB Nc1cccc(OCC(=O)NCCN2CCOCC2)c1 40294573 PARHABONTLFHPK-UHFFFAOYSA-N 279.340 0.096 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1C 50242073 KFQHWPPDXBHDEM-SNVBAGLBSA-N 270.354 0.725 0 40 CCAB Cc1cc(C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)on1 40489263 PVKXMSMLWULQPR-GHMZBOCLSA-N 267.329 0.822 0 40 CCAB O=C(NCc1nnc2ccccn12)NC[C@H]1CCOC1 89878871 FOQBEKLPHWYIQZ-SNVBAGLBSA-N 275.312 0.565 0 40 CCAB COc1ccc(C(=O)N2CCO[C@@H](CN)C2)cc1 11887220 UJVBUAKZXKNQCO-LBPRGKRZSA-N 250.298 0.495 0 40 CCAB NC1=NC(=O)[C@H]([C@@]2(O)C(=O)Nc3ccc(Cl)cc32)S1 101476846 OLCBRCKUMGFJMV-RDDDGLTNSA-N 297.723 0.436 0 40 CCAB O=C1N[C@@](O)(C(F)(F)F)C(=O)N[C@@H]1Cc1ccccc1 2503857 KHNVHJPJQJIRRS-KCJUWKMLSA-N 288.225 0.095 0 40 CCAB CSC(=N)NC(=O)c1nc(Cl)c(N)nc1N 102267056 OKNSUWJNTAEWEN-UHFFFAOYSA-N 260.710 0.322 0 40 CCAB C[C@H](OCc1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1 32977416 NXQIFLXOIXRRIF-AAEUAGOBSA-N 297.376 0.895 0 40 CCAB O=C1NC(=O)[C@@H](CCC(=O)N2CCc3ccccc32)N1 33026878 FVLCUXBLHOCCEZ-SNVBAGLBSA-N 273.292 0.564 0 40 CCAB COc1ccc(CCNS(C)(=O)=O)cc1OC 2748950 KCOHVCJFDSXCJH-UHFFFAOYSA-N 259.327 0.796 0 40 CCAB biogenic,in-vitro O=C(O)CCCNS(=O)(=O)c1cccc(F)c1 21966916 CHABIIRZGCAXKD-UHFFFAOYSA-N 261.274 0.969 0 40 CCAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)O 33448335 ONFCTDBBTWABLC-DTWKUNHWSA-N 294.282 0.768 0 40 CCAB O=C(C1CC=CC1)N1CCC[C@@H](N2CCNC2=O)C1 76962766 PVEGDJZKRLWJCX-GFCCVEGCSA-N 263.341 0.969 0 40 CCAB Cn1nccc1-c1nc2c3cnn(C)c3ncn2n1 2802309 VLVAIYRLWWTEPP-UHFFFAOYSA-N 254.257 0.412 0 40 CCAB Cn1c(O)c(Cc2c[nH]c3ccccc23)c(=O)n(C)c1=O 3189168 SLGFXCHTGIQFEB-UHFFFAOYSA-N 285.303 0.862 0 40 CCAB CCOCCN1CCN([C@@H](CC)C(N)=O)C[C@H]1CC 69840511 PCNBRQKRFOBSIE-OLZOCXBDSA-N 271.405 0.683 0 40 CCAB Cn1cc(CN[C@@H]2CCCN(c3ncccn3)C2)nn1 54860028 JGSKWFIMLMYQDK-LLVKDONJSA-N 273.344 0.364 0 40 CCAB C[C@@H]1CCCN(C(=O)COC(=O)C2=COCCO2)C1 3253803 KPVYSTPSCYHQPD-SNVBAGLBSA-N 269.297 0.676 0 40 CCAB C[C@H](CNS(=O)(=O)c1ccccc1)N1CCOCC1 24681596 RRILSSWZSXOUCX-GFCCVEGCSA-N 284.381 0.686 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)CN2CCOCC2)c1C 19902577 OAJABGHXZSBZAA-UHFFFAOYSA-N 280.324 0.933 0 40 CCAB COc1ccc(NC(=O)NCC(=O)N(C)C)cn1 48018947 GCRSKGGVTRHQIM-UHFFFAOYSA-N 252.274 0.300 0 40 CCAB NC(=O)[C@@H]1CCCCN1CCS(=O)(=O)c1ccccc1 44867523 XZNMKFMJKGASHP-ZDUSSCGKSA-N 296.392 0.800 0 40 CCAB CC(C)Cn1cc[nH]/c1=N\C(=O)C[C@@H]1CCS(=O)(=O)C1 64662129 OPUBRROPOPHAQA-NSHDSACASA-N 299.396 0.724 0 40 CCAB CC(C)N(C)S(=O)(=O)NCc1cccnc1N(C)C 44937540 HKEQTPYFQNEFFG-UHFFFAOYSA-N 286.401 0.822 0 40 CCAB CNC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1 3314756 UCQFAECVYGOTEZ-UHFFFAOYSA-N 283.280 0.615 0 40 CCAB CC(=O)c1c(SCC(=O)NC2CC2)nc(=O)[nH]c1C 10913964 NVUWVVRGEZQOAD-UHFFFAOYSA-N 281.337 0.652 0 40 CCAB N=C(Cn1cncn1)NNc1ccc(Cl)nn1 3470214 OOSHUSPNFYLWFB-UHFFFAOYSA-N 252.669 0.315 0 40 CCAB CC(C)CCNC(=O)Cn1nnc2ccccc2c1=O 3617839 RZWPGPNFCPTVMU-UHFFFAOYSA-N 274.324 0.954 0 40 CCAB COC(=O)C[C@@]1(Cc2ccccc2)C(=O)NC(=O)N=C1O 4328080 UWYZPUFRMOFWPY-UHFFFAOYSA-N 290.275 0.985 0 40 CCAB CN1CCCN(C(=O)NCc2cccnc2N(C)C)CC1 65423945 CMOIHYIYTVGBII-UHFFFAOYSA-N 291.399 0.995 0 40 CCAB Cc1cnn(CC(=O)N2N=CC[C@@]2(O)C(F)(F)F)c1 6925342 YVEVMTQFZWTVNV-SECBINFHSA-N 276.218 0.661 0 40 CCAB CCOC(=O)c1cccc(OCC(=O)NC(=O)NC)c1 7193595 BVFIBFQVZGQHJW-UHFFFAOYSA-N 280.280 0.698 0 40 CCAB O=C(Cn1nnnc1-c1ccccc1)N1CCOCC1 8295574 GRORZFBQPPJMNO-UHFFFAOYSA-N 273.296 0.199 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)NCCN(C(C)C)C1CC1 75606904 UMSLSIMGRGJVBW-CYBMUJFWSA-N 296.415 0.779 0 40 CCAB CCn1ccc([C@@H]2C(C(=O)OC)=C(C)Nc3ncnn32)n1 17022081 NLFKJYBBRLOQGY-LLVKDONJSA-N 288.311 0.956 0 40 CCAB Cn1cc(CN2CCO[C@@H](Cn3cccn3)C2)cn1 69414764 UVHOOEHZCIBLMW-CYBMUJFWSA-N 261.329 0.518 0 40 CCAB CCS(=O)(=O)C[C@@H](C)N(C)C(=O)c1cc(C)no1 78677007 GAMSIWMEQBXRAJ-SECBINFHSA-N 274.342 0.878 0 40 CCAB O=C(Cn1cnnn1)N1CCc2c(F)ccc(F)c2C1 84224752 MQBNQCYHYLYTSM-UHFFFAOYSA-N 279.250 0.536 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2ccc(N(C)C)nc2)CC1 75131224 ZZHVHZNPDLMIBF-LBPRGKRZSA-N 292.383 0.286 0 40 CCAB CN(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1 26444235 GIEVUYHEWJNZMN-UHFFFAOYSA-N 296.304 0.477 0 40 CCAB C[S@](=O)(=S)OCCCCO[S@@](C)(=O)=S 114096998 BURADZLAAPREQO-ZIAGYGMSSA-N 278.442 0.382 0 40 CCAB COc1ccc(NC(=O)CCSCC(N)=O)cn1 32772266 YGXKGJIAXMRDIL-UHFFFAOYSA-N 269.326 0.637 0 40 CCAB Cc1c2ncn(CC(=O)NC3CCCC3)c(=O)c2nn1C 32647452 MRCYIWJYZWFSQB-UHFFFAOYSA-N 289.339 0.497 0 40 CCAB CCCCS[C@@H]1CS(=O)(=O)C[C@H]1NC=O 217407271 FQHYXCGGGGTMLQ-RKDXNWHRSA-N 251.373 0.431 0 40 CCAB COC(=O)c1c(SC)nn2c(S)ncnc12 36657789 VBDWWRWOFHMYAD-UHFFFAOYSA-N 256.312 0.922 0 40 CCAB CN(C)CCNC(=O)[C@H]1CCCN(c2cccnn2)C1 72381158 ORRCQQAIGGNACT-LBPRGKRZSA-N 277.372 0.371 0 40 CCAB COc1ccc(OC[C@@H]2CN(CCO)CCO2)cc1 217492353 LKDMPBZQTZEMRI-AWEZNQCLSA-N 267.325 0.767 0 40 CCAB CCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1 40214805 KVOFXOBTUOHTID-UHFFFAOYSA-N 264.328 0.096 0 40 CCAB CN1CCN(Cc2ccccc2)[C@H](CC(=O)O)C1=O 42784285 FNHJJLTYQXBIBO-GFCCVEGCSA-N 262.309 0.804 0 40 CCAB CS(=O)(=O)NCc1nnc2c(C(F)(F)F)cccn12 225809642 WIGQOWFONMHERB-UHFFFAOYSA-N 294.258 0.797 0 40 CCAB Cc1noc(C)c1CCC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468476 SCJPOMKPFMVDKK-NQBHXWOUSA-N 282.340 0.472 0 40 CCAB Cc1cc(=NC(=O)NC[C@H]2CNCCCO2)cc[nH]1 333222087 WUVPXMCNJCCRRJ-GFCCVEGCSA-N 264.329 0.312 0 40 CCAB CC[C@H](CNS(N)(=O)=O)Oc1cccc(F)c1 96460848 GRHQKEIHXJXSOH-SECBINFHSA-N 262.306 0.776 0 40 CCAB CCS(=O)(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 96245063 HHWSHTAAOXTKCI-MNOVXSKESA-N 272.370 0.136 0 40 CCAB CC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(C)=O 97758876 LJUKLLGXSXAMMB-GJZGRUSLSA-N 275.352 0.512 0 40 CCAB O=C(C1CC1)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1 618256125 NTOCUHOJSKPPHJ-UHFFFAOYSA-N 291.351 0.814 0 40 CCAB C[C@H](O)[C@@](Cl)(Br)S(C)(=O)=O 96519788 XOYSGRBZJBUIOS-IMJSIDKUSA-N 251.529 0.699 0 40 CCAB C[C@]1(O)CN(CC(=O)O)CC[C@@H]1Oc1ccccc1 257263359 LPMXVXFTMAIEDA-JSGCOSHPSA-N 265.309 0.975 0 40 CCAB COc1ncc(C(=O)N2CC[C@]3(CCCO3)C(=O)C2)cn1 585289309 PMCQESJXDRALRJ-CQSZACIVSA-N 291.307 0.449 0 40 CCAB CNC(=O)[C@H]1COC2(CN(C3CCC3)C2)CN1CC1CC1 585109354 LRCAPTNYFRKILJ-CQSZACIVSA-N 293.411 0.450 0 40 CCAB C[C@H](CNS(C)(=O)=O)N1CCc2ccccc2C1 45713857 ZVOYULISQLSNTB-LLVKDONJSA-N 268.382 0.982 0 40 CCAB C[C@@H](NS(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 49334860 VKWIADCIMLBMCI-MRVPVSSYSA-N 277.367 0.700 0 40 CCAB COC(=O)CN1CCC[C@@H](NCC(F)(F)F)C1 108042691 HQXAOZRYUXIERO-MRVPVSSYSA-N 254.252 0.776 0 40 CCAB Cc1cc(F)cnc1C(=O)N[C@@H]1CCS(=O)(=O)C1 1889070539 JLVYFWVXFAZZNG-SECBINFHSA-N 272.301 0.446 0 40 CCAB CCN(CC)c1nc(N(C)C#N)nc(N2CCOCC2)n1 13566197 MIHSAGHUQWXDAA-UHFFFAOYSA-N 291.359 0.472 0 40 CCAB Cc1c(S(=O)(=O)NCc2cccnc2)cnn1C 13947786 HZRKHXPVKKBUHE-UHFFFAOYSA-N 266.326 0.602 0 40 CCAB Nc1nc(NCCCc2ccccc2)c(N)c(=O)[nH]1 17040220 QRGUDZYRQBDLMZ-UHFFFAOYSA-N 259.313 0.979 0 40 CCAB CN1CCC(N(C(=O)[C@@H]2CNCCO2)C2CC2)CC1 19746255 GUCPYRHOMJMISB-ZDUSSCGKSA-N 267.373 0.060 0 40 CCAB COc1ccc2c(c1)CCC[C@]2(O)CNS(C)(=O)=O 225711701 UOJJZOJWGZCSBA-ZDUSSCGKSA-N 285.365 0.768 0 40 CCAB NC(=O)COc1ccc(NC(=O)[C@@H]2CCCO2)cc1 31183807 GCEZLXMFRSANNG-NSHDSACASA-N 264.281 0.668 0 40 CCAB O=C1CN(c2ccc(NC(=O)C3CC3)cn2)CCN1 31719061 LSZFSUTYFRWACS-UHFFFAOYSA-N 260.297 0.366 0 40 CCAB CN(C)[C@@H]1COC2(CCN(C(=O)c3cc[nH]n3)CC2)C1 1565554619 CMRINAAINCDDDC-NSHDSACASA-N 278.356 0.735 0 40 CCAB COC(=O)N1CCC(CNC(=O)NC2CCOCC2)CC1 225554145 ZOPNHRFOVVXJAM-UHFFFAOYSA-N 299.371 0.943 0 40 CCAB CCC(CC)C(=O)NCCN1CCN(C(=O)OC)CC1 44227053 FJHSOBWPIICHCW-UHFFFAOYSA-N 285.388 0.923 0 40 CCAB O=C(c1ccsc1)N1CC(Nc2cccnn2)C1 585149102 WMIMIIRFQDVAEH-UHFFFAOYSA-N 260.322 1.475 0 40 CCAB CN(C=O)c1c(NCc2ccccc2)nc(N)[nH]c1=O 4938763 CHHUDPOOLKIEIF-UHFFFAOYSA-N 273.296 0.557 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1ccc(CNC(N)=O)cc1 40465439 DFJAEIWFWIMKSL-VIFPVBQESA-N 292.339 0.109 0 40 CCAB CCCNC(=O)CN1CCN(Cc2nc(C)no2)CC1 36802691 QSTOSWPNSBIXJW-UHFFFAOYSA-N 281.360 0.022 0 40 CCAB CCCn1nnnc1Cn1nnc2ccccc2c1=O 7763967 OKZRLEQZDFZSJV-UHFFFAOYSA-N 271.284 0.236 0 40 CCAB C[C@H](C(=O)NC[C@H]1Cc2ccccc2O1)n1cncn1 46277680 JDVIDFZWUGOQRG-ZYHUDNBSSA-N 272.308 0.959 0 40 CCAB COc1cc(OC)c(C(=O)C=O)cc1C(=O)C=O 1689491 ZHRZUIOPDDEONR-UHFFFAOYSA-N 250.206 0.467 0 40 CCAB Cc1nn(C)cc1[C@@H]1CC(=O)NC2=C1C(=O)OC2(C)C 101729865 QVZXEGFPDFUKBZ-QMMMGPOBSA-N 275.308 0.922 0 40 CCAB COc1cc(CNC(C)(C)CO)ccc1OCC(N)=O 4655928 YZKMWUOHKZUQCW-UHFFFAOYSA-N 282.340 0.420 0 40 CCAB CCOCCN1C(=O)N[C@](C)(c2ccccn2)C1=O 69780218 KTGHMKXDWLSKIQ-CYBMUJFWSA-N 263.297 0.885 0 40 CCAB C[C@H](O)CNC(=O)C(=O)NCCc1c[nH]c2ccccc12 10017684 SKQSZYOUKFIPNI-JTQLQIEISA-N 289.335 0.324 0 40 CCAB CNC(=O)NC(=O)CN(C)CCCOc1ccccc1 29852514 WJVDTTOEFSBKMG-UHFFFAOYSA-N 279.340 0.843 0 40 CCAB CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 800783 BCQZBLCPMQMCRF-UHFFFAOYSA-N 282.365 0.833 0 40 CCAB CCNC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20245457 XYOGXUUSTHXTDP-UHFFFAOYSA-N 285.369 0.679 0 40 CCAB COCC(=O)NCCNC(=O)c1cc2ccccc2[nH]1 12408664 IKJGILNZBYXFEN-UHFFFAOYSA-N 275.308 0.660 0 40 CCAB CNC(=O)[C@H]1CCCN([C@H](CN)C(F)(F)F)C1 110768519 ZOMAYVSAGWWQNG-JGVFFNPUSA-N 253.268 0.334 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@H]1[C@@H]3CC[C@H](O3)[C@H]21 104044126 WTLDTKSKWKRNQO-KTZHKNLRSA-N 280.276 0.204 0 40 CCAB Nc1ncnc2c1ncn2Cc1ccc(C(=O)O)o1 43461184 RYMXLNGPBACVOB-UHFFFAOYSA-N 259.225 0.748 0 40 CCAB C[C@H](C(=O)NC(=O)NC1CCCC1)N1CCC[C@@H](O)C1 25316700 MTTACAOBNOBNHV-ZYHUDNBSSA-N 283.372 0.600 0 40 CCAB CC(C)S(=O)(=O)c1ccc(CC(=O)NCC(=O)O)cc1 107279434 AFADABMAVZJVLN-UHFFFAOYSA-N 299.348 0.612 0 40 CCAB COCc1nccc([C@@H]2CCCN([C@H](C)C(N)=O)C2)n1 107576394 UDWZIAWTHRMJEU-GHMZBOCLSA-N 278.356 0.676 0 40 CCAB COC[C@@H]1C(=O)N(CC2CC2)CC12CCNCC2 306139162 SRCDZOOIGMMLFT-GFCCVEGCSA-N 252.358 0.871 0 40 CCAB Cc1nc(/C=C/C(=O)NCCN2CCOCC2)cs1 48355659 OIDWNNWUSRDCON-NSCUHMNNSA-N 281.381 0.913 0 40 CCAB Cc1cc(=O)n2nc(NC[C@@H]3CCOC3)sc2n1 48331522 WHLFSSVADNGOKK-QMMMGPOBSA-N 266.326 0.908 0 40 CCAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N(C)C)C2=O 8075347 SPPSSAIDVNIFOU-ZANVPECISA-N 267.329 0.575 0 40 CCAB Cc1cc(=O)n2ncnc2n1C[C@H](O)c1ccccc1 48545593 VNTOZVSQFIBZGB-LBPRGKRZSA-N 270.292 0.933 0 40 CCAB NCCN1CCN(C(=O)OCc2ccccc2)CC1 38478313 QSFXITXPTXIAOB-UHFFFAOYSA-N 263.341 0.900 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@H](C)SC)CC2)n1 49350395 AUSKUGAMVORJAW-JTQLQIEISA-N 296.396 0.885 0 40 CCAB COc1ccnc(N2CCO[C@@H](Cn3cc(C)cn3)C2)n1 69451468 XIAKJRQOSGSGQN-GFCCVEGCSA-N 289.339 0.896 0 40 CCAB COc1ccc(OCc2nnc(S)n2N)cc1 6373004 KJLSUWJYBZBVIJ-UHFFFAOYSA-N 252.299 0.868 0 40 CCAB CN(C)C(=S)Sc1nc(N(C)C)nc(N(C)C)n1 26960659 YYMPONGYNPRNPF-UHFFFAOYSA-N 286.430 0.942 0 40 CCAB C[C@H](N[C@@H](C)[C@H](C)n1cccn1)C(=O)N1CCOCC1 69533377 PKMZZQDPOTUZIM-AVGNSLFASA-N 280.372 0.670 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C1 14360549 ASCWPLGREFNBDI-DTORHVGOSA-N 296.396 0.949 0 40 CCAB Cc1ccccc1NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 5598845 LXBREDCZHTTXTG-SNVBAGLBSA-N 289.378 0.924 0 40 CCAB C[C@@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)O 82555440 OCMXWDZUMXDRIX-SSDOTTSWSA-N 251.238 0.547 0 40 CCAB CCc1cc(C(=O)O[C@@H](C)CN2CCOCC2)n[nH]1 97107100 LTDDKNZBZUJMEU-JTQLQIEISA-N 267.329 0.850 0 40 CCAB O=C(O)C[C@@H](NCCO)C(=O)Nc1ccc(Cl)cc1 72334047 SWBNMONTWMPKHA-SNVBAGLBSA-N 286.715 0.704 0 40 CCAB C[C@H](NC(=O)NCCCN1CCOCC1)c1cnn(C)c1 73425681 FMLMARKCVMGILN-LBPRGKRZSA-N 295.387 0.503 0 40 CCAB COCCNC(=O)N1CCN(Cc2ccccn2)CC1 95971301 GONUKPOQBKSSDH-UHFFFAOYSA-N 278.356 0.555 0 40 CCAB C[C@@H](CNC(=O)N1CCO[C@H](CO)C1)Oc1ccccc1 78970598 BOUDAWYRXLWNBW-JSGCOSHPSA-N 294.351 0.857 0 40 CCAB COC(=O)C[C@H](NC(=O)c1nccn1C)C1CC1 79058531 KOQPPXJZLYZXDI-VIFPVBQESA-N 251.286 0.492 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)[C@H]3CCOC3)CCO2)n1 89289716 BOFIUVVJISQFJQ-UWVGGRQHSA-N 280.328 0.304 0 40 CCAB C[C@H](C(=O)NCCN1CCCCCC1)n1cncn1 89478673 ZWMIDHATJSKBKD-GFCCVEGCSA-N 265.361 0.831 0 40 CCAB NC(=O)CCc1cccc([C@@H]2CCCN2CC(N)=O)n1 72366587 SBNCHUCCHSAYRL-LBPRGKRZSA-N 276.340 0.122 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)NCC2(C)COC2)C1 72398515 MCGNEEXWTULXBW-JTQLQIEISA-N 262.375 0.589 0 40 CCAB O=Cc1c(N2CCCC2)ncnc1N1CCOCC1 217687064 LECNVLKIFIKOHL-UHFFFAOYSA-N 262.313 0.726 0 40 CCAB C[C@@H](CNC(=O)CN(C)S(C)(=O)=O)c1ccsc1 73372188 TWNDITFKJBWACN-VIFPVBQESA-N 290.410 0.859 0 40 CCAB COCCNS(=O)(=O)c1cccc(COC)c1 72240300 BMBQSZWYEKAXLQ-UHFFFAOYSA-N 259.327 0.758 0 40 CCAB COc1ccc(F)cc1S(=O)(=O)N[C@@H]1CNC(=O)C1 75158332 AROBOPQQWOGMGJ-QMMMGPOBSA-N 288.300 0.001 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(CN)CO 218477023 HWPMWHINFHJELO-RWMBFGLXSA-N 287.356 0.664 0 40 CCAB COCC(=O)NC[C@]12COC[C@H]1CN(Cc1ccoc1)C2 96108391 RJQUZOLNMYEWRW-HIFRSBDPSA-N 294.351 0.491 0 40 CCAB O=C(c1ccsc1)N1CC[C@@H]2[C@@H]1CC(=O)N2CCO 96081274 BRGLLXSWXMKJHO-MNOVXSKESA-N 280.349 0.556 0 40 CCAB CC[C@H](CO)N1CCN(CC(=O)N2CCC(C)CC2)CC1 96441651 MXTBUJPENHKZQZ-OAHLLOKOSA-N 297.443 0.633 0 40 CCAB Cc1cc(C(=O)NC[C@@H](C)c2nnn[nH]2)nn1C(C)(C)C 97377521 NDIACZDLLNQIEO-MRVPVSSYSA-N 291.359 0.993 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)CO 242723047 YCFCQWGIZJQVDB-HBNTYKKESA-N 259.302 0.026 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(CN)CO 252515210 HWPMWHINFHJELO-XQQFMLRXSA-N 287.356 0.664 0 40 CCAB COCCC(=O)N(C)C[C@]1(O)CCN(c2ccccn2)C1 257263291 LPDWXOJQBQVHCT-OAHLLOKOSA-N 293.367 0.518 0 40 CCAB CC(C)c1nnc(CCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)o1 257216419 CUMIQIOBQSXNFR-GHMZBOCLSA-N 296.371 0.259 0 40 CCAB COc1cccc([C@@H]2CNC(=O)[C@@H]2C(=O)O)c1OC 256052593 NXYHQUVUEJPJDX-WCBMZHEXSA-N 265.265 0.618 0 40 CCAB CCO[C@H]1CSC2(C1)CN(S(=O)(=O)CC)C2 575403239 GXVCJZDZAVQJHB-SECBINFHSA-N 265.400 0.933 0 40 CCAB CCCn1ccnc1CN1C[C@H](CC(=O)N(C)C)[C@@H](O)C1 585278116 QRHOGRHZUMXEGG-STQMWFEESA-N 294.399 0.564 0 40 CCAB C[C@H]1CCCN(CCNC(=O)c2cnn(C)c2)C1 46878769 LUEBPVRCJFZUPM-NSHDSACASA-N 250.346 0.882 0 40 CCAB CN1CCN(c2ccccc2CNS(C)(=O)=O)CC1 69631858 HXBHCMFCUNMKBB-UHFFFAOYSA-N 283.397 0.488 0 40 CCAB C[C@@H](NCCn1cccn1)C(=O)NC[C@@H]1CCCO1 70016019 GJHYGFHGUAPTQK-NEPJUHHUSA-N 266.345 0.156 0 40 CCAB C[C@](O)(CNC(=O)C(=O)NC1CC1)c1cccs1 75155916 PXWPMKHDRRFBME-LBPRGKRZSA-N 268.338 0.350 0 40 CCAB Cn1ncc(CNC(=O)c2ncn(-c3ccccc3)n2)c1N 96002161 LKSJXFXXLCQBCE-UHFFFAOYSA-N 297.322 0.513 0 40 CCAB O=C(NCc1cn[nH]n1)c1cn(-c2ccccc2)nn1 97011395 PUBACXFGXNHASO-UHFFFAOYSA-N 269.268 0.315 0 40 CCAB O=C(O)CCNC(=O)CNC(=O)OCc1ccccc1 1637999 XZECVIRBKLUCHX-UHFFFAOYSA-N 280.280 0.504 0 40 CCAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)C(N)=O 13692213 GEMGENSEVSHZSZ-UHFFFAOYSA-N 272.308 0.972 0 40 CCAB O=C(NCCN1CCOCC1)c1ccc2c(c1)OCO2 19720170 TUNKNPVVUWTJIG-UHFFFAOYSA-N 278.308 0.477 0 40 CCAB O=C(NCCCn1ccnc1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100619988 TZCJKWYHHDLAQP-YFKTTZPYSA-N 291.307 0.044 0 40 CCAB COc1ccc(NC(=S)NCCN(C)C)cn1 7983757 RJKYJYJCRMKZHZ-UHFFFAOYSA-N 254.359 0.938 0 40 CCAB Cc1cc(N2C[C@H]3C(=O)NC(=O)[C@@H]3C2)n2nc(C)cc2n1 1888900921 XWVROKWCVMGAEG-NXEZZACHSA-N 285.307 0.055 0 40 CCAB NC(=O)CN1CCCN(C(=O)c2ccc(F)cc2)CC1 32776801 SSLIFGUEZVORER-UHFFFAOYSA-N 279.315 0.459 0 40 CCAB COc1coc(C(=O)Nc2ccccc2C(N)=O)cc1=O 16850864 CWUMZCALZZSRGR-UHFFFAOYSA-N 288.259 1.000 0 40 CCAB COCCNC(=O)C(=O)N[C@H](C)Cc1ccco1 44444100 HMCVWBVWVJKZEA-SECBINFHSA-N 254.286 0.089 0 40 CCAB CC(C)[C@@H](Cn1cncn1)NC(=O)NC1CCOCC1 575617277 VJNRQRYRLUPSBU-GFCCVEGCSA-N 281.360 0.781 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3nc4ccc(F)cc4o3)C[C@@H]12 894070572 LXLFVABYNVSSAL-OCAPTIKFSA-N 275.239 0.676 0 40 CCAB CN(C)c1ccc(C(=O)NCCN2CCOCC2)cc1 20215680 SSDJUSPLMVWTPE-UHFFFAOYSA-N 277.368 0.815 0 40 CCAB Cc1ccc(C)c(C(=O)NCCCS(N)(=O)=O)c1 40382818 RHIYHAVUAYJTMM-UHFFFAOYSA-N 270.354 0.712 0 40 CCAB C[C@H](C(=O)NCc1cccnc1-n1cccn1)n1cncn1 31227179 UJJCGBNARHINPQ-LLVKDONJSA-N 297.322 0.736 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)N[C@@H](C)C(N)=O 40490068 QQUMMAPQYRUPIB-ZETCQYMHSA-N 260.290 0.286 0 40 CCAB CS(=O)(=O)NC(=O)CCCn1c(=O)oc2ccccc21 40544083 HBOXRSYLESEHIH-UHFFFAOYSA-N 298.320 0.451 0 40 CCAB CCOC(=O)c1c(OCCOC(C)=O)noc1N 2555686 MKNKXXFXHHPCGX-UHFFFAOYSA-N 258.230 0.375 0 40 CCAB O=C(O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1COCCO1 36978223 NJCBUXXYHJONDZ-CHWSQXEVSA-N 291.303 0.440 0 40 CCAB CNC(=O)c1ccc(/C=C/C(=O)N2CCNC(=O)C2)cc1 32796483 SGZUCYGXBNBCDH-QPJJXVBHSA-N 287.319 0.018 0 40 CCAB Cc1ccc(NC(=O)CCc2nnc(N)n2N)cc1 8655308 RSDJNYPZFSYAIB-UHFFFAOYSA-N 260.301 0.454 0 40 CCAB N#C/C(=C/c1ccc(N2CCOCC2)cc1)C(N)=O 442087 MRGJWJSTAKYGCH-XFXZXTDPSA-N 257.293 0.915 0 40 CCAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCOCC1 23695625 HZONDZUYMBZPLF-GFCCVEGCSA-N 277.324 0.516 0 40 CCAB C[C@H](NC(=O)[C@@H](C)S(C)(=O)=O)c1ccncc1 47721805 IOLCDJSSNWLTOG-DTWKUNHWSA-N 256.327 0.692 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)[C@H](C)n2cncn2)C1 106044721 DPOCRVIKOJLKNY-QWHCGFSZSA-N 295.387 0.312 0 40 CCAB COCCNC(=O)CN1CCN(c2nc(C)cs2)CC1 43533615 XKKMDCKGARMCHS-UHFFFAOYSA-N 298.412 0.336 0 40 CCAB COCCNC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1 25315214 JBYAIIWGWAWUEU-NSHDSACASA-N 280.324 0.894 0 40 CCAB COC(=O)c1cccc(NC(=O)[C@H](C)NC(N)=O)c1 25261753 DEYLFFJCMLRAPN-ZETCQYMHSA-N 265.269 0.469 0 40 CCAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N)C1=O 3342809 NPWVNEADTSTZDK-LLVKDONJSA-N 271.223 0.929 0 40 CCAB CCCCOC(=O)[C@H](C)Sc1n[nH]c(=O)[nH]c1=O 13544001 WMMDZIZCLAZZHR-LURJTMIESA-N 273.314 0.282 0 40 CCAB CN1C(=O)[C@@]2(CCN(S(C)(=O)=O)C2)c2ccccc21 65249200 LRHOKWLGBIOBNM-CYBMUJFWSA-N 280.349 0.566 0 40 CCAB C[C@@H]1CN(C(=O)c2cccnc2N2CCOCC2)CCO1 39551048 SBZJRCYLEXBHFJ-GFCCVEGCSA-N 291.351 0.779 0 40 CCAB CC[C@H](C)NC(=O)C(=O)NC[C@H]1CCCN1CC 4497944 GCKKTODIRTYWCM-WDEREUQCSA-N 255.362 0.502 0 40 CCAB COc1ccc(CCN2CCN(S(C)(=O)=O)CC2)cc1 65592421 FQXWTWOASFIIPB-UHFFFAOYSA-N 298.408 0.815 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@@H](c2ccc(F)cc2)N1 4516966 SQNNZWZDXREPLE-GFCCVEGCSA-N 291.282 0.268 0 40 CCAB Cc1cc(C)cc(C(=O)NCC(=O)N2CCOCC2)c1 9364157 PEJOLEHSTHKHII-UHFFFAOYSA-N 276.336 0.892 0 40 CCAB C[C@@H](OCCCNC(=O)[C@@H]1CNC(=O)N1)c1ccccc1 89905750 UQQHDJMRHMIYTO-YPMHNXCESA-N 291.351 0.952 0 40 CCAB C[C@H](Sc1nnnn1-c1ccc(C(=O)O)cc1)C(=O)O 19854478 OHKXCAFMCSYUAY-LURJTMIESA-N 294.292 0.926 0 40 CCAB CCNc1ncc(CNCCN2CCOCC2)cn1 62718423 NWGZZMMUBILURL-UHFFFAOYSA-N 265.361 0.330 0 40 CCAB O=c1n(Cc2ncn(-c3ccccc3)n2)nc2cnccn12 97137230 BTVYGDUQFDACGS-UHFFFAOYSA-N 293.290 0.520 0 40 CCAB O=C(c1cnns1)N1CCC[C@@H](n2cncn2)C1 75602566 GNFKSJNADTUAPG-MRVPVSSYSA-N 264.314 0.607 0 40 CCAB O=C(C[C@H]1NC(=O)NC1=O)N[C@@H]1CCCc2occc21 97740508 WZPFDHGHKWETLW-RKDXNWHRSA-N 277.280 0.371 0 40 CCAB NC(=O)[C@H](NC(=O)c1ccon1)c1ccc(F)cc1 95944596 INIFXBYCXFAHHB-SNVBAGLBSA-N 263.228 0.770 0 40 CCAB O=C1NC(=O)[C@]2(COC[C@H]2OCc2ccccc2)N1 145844569 DCGZRRANTBUTKS-ZWNOBZJWSA-N 262.265 0.180 0 40 CCAB CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)CCF)C2 306132757 LRLHFGNUNXZAHC-JTQLQIEISA-N 293.360 0.398 0 40 CCAB Cc1ccc(N[C@H](C(N)=O)[C@@H]2C(=O)NC(=O)N[C@H]2C)cc1 35047134 FEBUAVCDVFWLDD-GDPRMGEGSA-N 290.323 0.105 0 40 CCAB CC(C)NS(=O)(=O)c1cnn(-c2ccccn2)c1 72238952 YCIBGXWLJATZNB-UHFFFAOYSA-N 266.326 0.954 0 40 CCAB O=C(N[C@H]1CCNC1)c1cnc(-c2ncccn2)s1 126071622 UYRJEBMHPWQKIU-QMMMGPOBSA-N 275.337 0.692 0 40 CCAB O=C(OCC(=O)N1CCCC1)[C@@H]1COc2ccccc2O1 72330862 GDVQRIOBIVHOAI-ZDUSSCGKSA-N 291.303 0.992 0 40 CCAB O=C(N[C@@]1(C(=O)O)CCSC1)c1ccc2[nH]nnc2c1 43509563 MGJDYJPXNMVUAO-LBPRGKRZSA-N 292.320 0.648 0 40 CCAB C[C@@]1(N(CCO)C(=O)c2ccccc2)CCS(=O)(=O)C1 217343438 YKJBUAWZAGFXHA-CQSZACIVSA-N 297.376 0.698 0 40 CCAB CC(C)Oc1ccc(NC(=O)C(=O)NCCCO)cc1 42646735 ZSQLUJDNXXLVLN-UHFFFAOYSA-N 280.324 0.911 0 40 CCAB N[C@H]1CCCCN(C(=O)Cn2nc3ccccc3n2)C1 82156646 ZMSMHKKQQFMRAI-NSHDSACASA-N 273.340 0.771 0 40 CCAB CCNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 12650661 ABXOUEGJJKHGNW-UHFFFAOYSA-N 274.317 0.582 0 40 CCAB Cc1cnc(C(=O)NCCCc2cnc3ncnn3c2)cn1 225645131 LMKFOCHFYFNRBL-UHFFFAOYSA-N 297.322 0.585 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@H](Oc2cnccn2)C1 225793554 HLWWTQSCGDQEJU-VIFPVBQESA-N 291.336 0.930 0 40 CCAB COCC(=O)N1CCN([C@H](C)C(=O)NC(C)(C)C)CC1 47997196 XCMBXPAJWYXKOD-LLVKDONJSA-N 285.388 0.080 0 40 CCAB CCCN1C(=O)CC[C@@H](C(N)=O)[C@@H]1c1cncn1C 98210025 ZDVJJDJCVKXLQL-BXKDBHETSA-N 264.329 0.595 0 40 CCAB O=C(N[C@@H]1CCCNC1=O)c1cccc(-n2cccn2)n1 96413180 UKEMOXNBDMSXBJ-SNVBAGLBSA-N 285.307 0.276 0 40 CCAB OCCN1Cc2[nH]nc(COc3ccccn3)c2C1 96260243 PBQUTDMIUCMSDJ-UHFFFAOYSA-N 260.297 0.692 0 40 CCAB Cn1cc(C2CCN(c3ccc4nnnn4n3)CC2)cn1 97202117 DAIHASYUVJEQMA-UHFFFAOYSA-N 284.327 0.637 0 40 CCAB CNC(=O)c1cccc(N2CCC[C@H]2C(=O)N(C)C)n1 96453298 ALJSCWXKAHEXOJ-NSHDSACASA-N 276.340 0.498 0 40 CCAB CC(C)N1CC[C@]2(CCC[C@H](CNS(C)(=O)=O)O2)C1 96208372 VZRUBLPDGDCNIR-CHWSQXEVSA-N 290.429 0.958 0 40 CCAB COCC(=O)N[C@H]1CC[C@H](Oc2ncccn2)CC1 252523067 BULBNKDESFCILT-XYPYZODXSA-N 265.313 0.929 0 40 CCAB O=C(c1cccnc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257236717 HDJUDFNIKUMGES-JSGCOSHPSA-N 262.309 0.838 0 40 CCAB c1cnc(C[C@H]2COCCN(Cc3ncc[nH]3)C2)cn1 257214173 CKXADKSBSBHQOG-GFCCVEGCSA-N 273.340 0.891 0 40 CCAB CO[C@H]1CN(C(=O)CCCn2cncn2)C[C@@]12CCCO2 257202709 AMZGQZJKUYHTLN-JSGCOSHPSA-N 294.355 0.465 0 40 CCAB Cc1cccc(CN2CCN(C)C[C@H](C(=O)N(C)C)C2)n1 257225293 FFQQNFGSHVKANT-AWEZNQCLSA-N 290.411 0.842 0 40 CCAB O=C(COc1ccc(F)cc1)N1CC(n2ccnn2)C1 368602185 ILGMQOXQZVGIEX-UHFFFAOYSA-N 276.271 0.880 0 40 CCAB COc1cc(NC(=O)N[C@H](C)CN2CCCC2=O)ncn1 272926853 GPDFCHRRAXLAJE-SECBINFHSA-N 293.327 0.618 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)c1cnn2c1OCCC2 90627145 MWJBETSXTDSQGQ-JTQLQIEISA-N 279.296 0.443 0 40 CCAB CCOCC(=O)NCC[C@H](O)c1ccc2c(c1)OCO2 90612480 UMRDFZYBMADRNP-NSHDSACASA-N 281.308 0.992 0 40 CCAB CCCC(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 575403166 DVEJLTPTVYTGCF-GFCCVEGCSA-N 276.340 0.845 0 40 CCAB CNC(=O)C[C@H]1CN(Cc2coc(C)n2)C[C@@H]1OC 585277857 YMOLFZLYBWSSEJ-JQWIXIFHSA-N 267.329 0.566 0 40 CCAB CN(C)CC(=O)N1CC[C@@](O)(COc2ccc(F)cc2)C1 585269326 PHDRNOBGLVOGGV-HNNXBMFYSA-N 296.342 0.730 0 40 CCAB CN1C[C@@H](CO)CC12CN(C(=O)Cc1ccco1)C2 585094005 YBOIEZQDGRNSMB-NSHDSACASA-N 264.325 0.347 0 40 CCAB CCc1cc(NCCNS(=O)(=O)CC)n2ncnc2n1 65621231 SCJKPZMYCHSZFX-UHFFFAOYSA-N 298.372 0.038 0 40 CCAB CN(CC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1)C1CC1 75603863 XFMUYRCPGRUBHL-AWEZNQCLSA-N 297.443 0.632 0 40 CCAB COC(=O)[C@H]1C[C@]2(C)C[C@@](C)(C[C@H](C(=O)OC)C2=O)C1=O 5030028 JVFSSAWZIPKBLE-PVFTVIPPSA-N 296.319 0.913 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C[C@H]2N 585669992 PHKPNPDTQOFQOJ-SNVBAGLBSA-N 283.372 0.851 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2ncnc(C3CC3)c2F)C1 1888834139 TZSOBPLYMQQYMM-GFCCVEGCSA-N 268.267 0.897 0 40 CCAB Cc1nc(N2CC[C@@](F)(C(N)=O)C2)c2cnn(C)c2n1 1888842581 QDGKZSHSQHRFKL-LBPRGKRZSA-N 278.291 0.075 0 40 CCAB Cc1cc(N(C)C)nc(N2CCN(c3cnccn3)CC2)n1 1889078543 WLTLVQVQLLPYND-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB NC(=O)c1cn(C[C@@H]2CC(=O)N(Cc3ccccc3)C2)nn1 1889114230 HEBAZGHJKXKXGM-GFCCVEGCSA-N 299.334 0.426 0 40 CCAB O=C1C[C@H]2CC[C@@H](CN1)N2CC(=O)NCc1ccco1 247957356 OBMBTZUUBWAZEK-MNOVXSKESA-N 277.324 0.249 0 40 CCAB CC(C)N1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565547532 SZDXYRPSLILIAU-JZRPKSSGSA-N 278.352 0.204 0 40 CCAB O=C(NC[C@H]1C[C@@H]2CN(C(=O)C3CC3)C[C@@H]2O1)C1CCC1 2055713450 RAQOBXZXKXHWNZ-MCIONIFRSA-N 292.379 0.929 0 40 CCAB O=C(Cc1ccc(F)cc1)N1CC(Nc2cccnn2)C1 585149077 UNKREUHLOMPFPZ-UHFFFAOYSA-N 286.310 1.481 0 40 CCAB COCCOCC(=O)Nc1cccc(-n2nnnc2C)c1 40516515 GTDTUPGAUMRXAD-UHFFFAOYSA-N 291.311 0.572 0 40 CCAB CCOC(=O)CCC(NC(C)=O)(C(C)=O)C(C)=O 1570967 RUSGBEGFGQDSIA-UHFFFAOYSA-N 257.286 0.383 0 40 CCAB CC(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1 4583178 QUCAVSGZEISVFN-UHFFFAOYSA-N 275.356 0.745 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2occc2C)CC1 46449239 QNIFIPJGNFLXEE-UHFFFAOYSA-N 279.340 0.528 0 40 CCAB CC1CCN(CC(=O)N2CCC(C(N)=O)CC2)CC1 9698340 NPSRDODHSZALIN-UHFFFAOYSA-N 267.373 0.442 0 40 CCAB CONC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C 23041152 ZUKUMEVSCCBZTE-NSHDSACASA-N 286.353 0.667 0 40 CCAB CC(=O)N(C(C)C)[C@H]1CC[C@H](NC(=O)CN)CC1 100178599 FUOVQPPWKAUPFM-TXEJJXNPSA-N 255.362 0.629 0 40 CCAB O=C(O)[C@@H]1CS[C@@H](Cn2cc(Br)cn2)N1 34926124 QCYBQYDULGXECP-BQBZGAKWSA-N 292.158 0.761 0 40 CCAB Cc1nonc1NC(=O)CSc1nccc(O)n1 12650902 BGQNMTORGOQCPG-UHFFFAOYSA-N 267.270 0.604 0 40 CCAB O=C(C[C@@H]1COC[C@H]2CNC[C@@H]12)N1CCCCO1 306141080 VKYMLYJWDIMHJI-UTUOFQBUSA-N 254.330 0.413 0 40 CCAB C[C@@]1(C(=O)NC[C@@H]2CCCO2)Oc2cccnc2NC1=O 4051074 MQYAZXSQVIIFKA-XPTSAGLGSA-N 291.307 0.466 0 40 CCAB Cn1cc(CN2CCC[C@H](Cn3cncn3)C2)cn1 69662640 MXBOIXQSQRTCQQ-LBPRGKRZSA-N 260.345 0.924 0 40 CCAB CCCN1C[C@@H](C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C 4314509 LGSHAXOGBPZJKX-MRVPVSSYSA-N 277.328 0.289 0 40 CCAB C[C@@H](C(N)=O)N(c1cccc(Cl)c1)S(C)(=O)=O 4867633 ORXUKDPOHMJPPW-ZETCQYMHSA-N 276.745 0.980 0 40 CCAB O=C(O)c1ccc(CN2CCN(CCO)CC2)cc1 19201154 ZDFVKANPVGUALI-UHFFFAOYSA-N 264.325 0.495 0 40 CCAB COCCNC(=O)c1cc(-n2cnnn2)ccc1Cl 20744446 RWTFKKRQYPDVLV-UHFFFAOYSA-N 281.703 0.692 0 40 CCAB O=C(NCCC(=O)N1CCOCC1)NCc1ccccc1 9457167 XUYFBSWFABLHPM-UHFFFAOYSA-N 291.351 0.735 0 40 CCAB Cc1ccc(NC(=O)C(=O)NC[C@@H](O)CN(C)C)cc1F 71793089 STNAHSGWWNSFLK-LLVKDONJSA-N 297.330 0.111 0 40 CCAB CC(C)CNC(=O)COc1ccccc1P(=O)(O)O 9576211 KTUMTVBKYACUKP-UHFFFAOYSA-N 287.252 0.641 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H](C)SC)CC1 71881933 CAPYIEPRCCSHBQ-VXGBXAGGSA-N 290.429 0.280 0 40 CCAB C[C@H](Cn1cncn1)NS(=O)(=O)CCc1ccccc1 71889154 UELHTCVMJWXWGG-GFCCVEGCSA-N 294.380 0.829 0 40 CCAB Nc1cc(F)ccc1C(=O)OCCN1CCOCC1 71914298 WWOAMURLEBEMTD-UHFFFAOYSA-N 268.288 0.897 0 40 CCAB Cn1cc(CN[C@@H]2CCCCC[C@@H]2C(N)=O)cn1 97113888 IKTPKQJLOODFED-NWDGAFQWSA-N 250.346 0.944 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CCc1cccs1 88373510 JTCOEDKHUYAHMQ-JTQLQIEISA-N 269.322 0.993 0 40 CCAB COC[C@H](NC(=O)Cc1cccc(F)c1F)C(N)=O 89389300 BWPUBEXXZLTGGC-VIFPVBQESA-N 272.251 0.124 0 40 CCAB CCCNS(=O)(=O)c1ccc(NC(N)=O)cc1 72595202 FHZOFUAXKGHPPY-UHFFFAOYSA-N 257.315 0.866 0 40 CCAB Cc1c[nH]nc1[C@@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C1 72385611 ULHHMWSCJZCNER-SECBINFHSA-N 273.296 0.431 0 40 CCAB O=C(Cn1cccn1)Nc1cnn([C@H]2CCOC2)c1 211124605 LQVIPKNNXRDWNP-NSHDSACASA-N 261.285 0.680 0 40 CCAB COc1ccccc1CNC(=O)C1CN(S(C)(=O)=O)C1 70817278 DWTPBKSCSXLGSJ-UHFFFAOYSA-N 298.364 0.203 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)CN 218507985 VUQCUJWKPOMWSJ-AGIUHOORSA-N 268.382 0.552 0 40 CCAB N[C@@H]1CCN(c2nc(-c3ccccc3)cc(=O)[nH]2)C1 45946967 ZPMSFMPNZSODFI-LLVKDONJSA-N 256.309 0.974 0 40 CCAB CCn1nccc1CNC[C@@]1(O)CCCN(C)C1 46087390 RATZBNVZFSMVJG-ZDUSSCGKSA-N 252.362 0.449 0 40 CCAB COc1cc(OC)nc(NC(=S)NC[C@@H]2CCCO2)n1 225906189 ODEAHHGLYVHMKF-QMMMGPOBSA-N 298.368 0.959 0 40 CCAB CN1C(=O)c2ccccc2O[C@H]2CN(S(C)(=O)=O)C[C@H]21 514290357 YMNCQHNAZKTVCP-PWSUYJOCSA-N 296.348 0.163 0 40 CCAB biogenic,in-vitro O=C1CO[C@]2(CNCCOC2)CN1c1ccc(F)cc1 96240239 XZVKYZHSTGBZRI-CQSZACIVSA-N 280.299 0.548 0 40 CCAB COCC(=O)N1CCC2(CCCN2S(C)(=O)=O)CC1 96049360 FQLYDNNRJGAJJI-UHFFFAOYSA-N 290.385 0.049 0 40 CCAB CCN1CCC[C@H](n2nccc(C(=O)O)c2=O)C1 95097643 CBNAJVYYOVTXBB-VIFPVBQESA-N 251.286 0.598 0 40 CCAB Cn1ccnc1CN1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1 96081688 MXEWFJYTCIYSGT-KGLIPLIRSA-N 276.384 0.715 0 40 CCAB COCC(=O)N[C@H](C(=O)N(C)CC(F)F)C(C)C 96420519 JKDWKETXKUPYNZ-JTQLQIEISA-N 266.288 0.497 0 40 CCAB CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1 96057370 PZUPNNKQKODEHK-MCIONIFRSA-N 275.352 0.950 0 40 CCAB COc1cc2cc(C(=O)NCCO)n(C)c2cc1OC 96116001 KNVFZRXQMQEHSU-UHFFFAOYSA-N 278.308 0.918 0 40 CCAB biogenic Cc1n[nH]c(C)c1CC(=O)N1C[C@H]2C[C@H](O)C[C@H]2C1 257200840 AFBWBAAKNMBDBW-GDNZZTSVSA-N 263.341 0.798 0 40 CCAB CC(C)n1cc(S(=O)(=O)NCCc2cnoc2)cn1 907383896 JICUMNREHFNSQJ-UHFFFAOYSA-N 284.341 0.973 0 40 CCAB Cc1ccc(C(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)cn1 585279437 MDTBNEADEPAETJ-UTUOFQBUSA-N 277.324 0.087 0 40 CCAB C[C@H]1CN(S(=O)(=O)C2CNC2)Cc2ccccc21 923579636 RGSBNFQYWANCFA-JTQLQIEISA-N 266.366 0.907 0 40 CCAB CC(C)(C)c1cc(NC(=O)CN2CCNC(=O)CC2)on1 54258874 LBHCOYXAKNGVQS-UHFFFAOYSA-N 294.355 0.733 0 40 CCAB CN(C1=NS(=O)(=O)c2ccccc21)[C@H]1CCNC1 71311736 JNQRSFHZZIUMOM-VIFPVBQESA-N 265.338 0.429 0 40 CCAB Cn1cnn(Cc2nnc(-c3ccc(F)cc3)o2)c1=O 95442551 SELRCKWTZBRRCT-UHFFFAOYSA-N 275.243 0.819 0 40 CCAB CCOC(=O)c1cc(CN[C@@H]2CCS(=O)(=O)C2)on1 12410831 ASHOLFDXMIXCQN-MRVPVSSYSA-N 288.325 0.128 0 40 CCAB COC(=O)/C=C/NC(=O)c1ccccc1C(=O)OC 16979361 JCCGXBSLRZAEQR-BQYQJAHWSA-N 263.249 0.890 0 40 CCAB NCCc1cc(N2CCOCC2)nc(NC2CC2)n1 19291960 ATGPNRDUAROLHZ-UHFFFAOYSA-N 263.345 0.389 0 40 CCAB CCNC(=O)CN1CCN(C(=O)c2ccoc2)CC1 28976955 SXTNRODETXEHQZ-UHFFFAOYSA-N 265.313 0.174 0 40 CCAB O=C(C[C@@H](NCCCO)C(=O)O)Nc1ccccc1F 10186443 RCJNMGGDRSDROA-LLVKDONJSA-N 284.287 0.580 0 40 CCAB CN(C)Cc1cnc2n1CCN(Cc1cn[nH]c1)CC2 2055772666 LLQBJUBILZIOGO-UHFFFAOYSA-N 274.372 0.726 0 40 CCAB CC(=O)N[C@@H]1CCc2onc(C(=O)N3CCCC3)c2C1 2055739326 RDRTYMNNEFHYRP-SNVBAGLBSA-N 277.324 0.904 0 40 CCAB C[C@@H](Oc1ccc(S(C)(=O)=O)cc1)C(=O)NC(N)=O 40460865 PAEPFBSEHJLZEK-SSDOTTSWSA-N 286.309 0.052 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)NCCCC(N)=O)cc1 40523751 ZDUQZOFYAMXVEN-UHFFFAOYSA-N 284.337 0.085 0 40 CCAB Cc1ccc(C(=O)N2CCOCC2)cc1S(C)(=O)=O 40549692 IBZYYBGJVJECLD-UHFFFAOYSA-N 283.349 0.871 0 40 CCAB CCN(CC)CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O 2545034 KMCWJCUNYIWRDS-OXJKWZBOSA-N 294.351 0.195 0 40 CCAB NC(=O)[C@H](CCO)NC(=O)OCc1ccccc1 1559385 VUNCLISBKZSKFD-JTQLQIEISA-N 252.270 0.149 0 40 CCAB CCOC(=O)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1 4146997 YKOLAZGGCVRPPZ-MNOVXSKESA-N 276.292 0.834 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2c(C)noc2C)[C@@H]2CCO[C@H]12 108527918 SIWDAEMNHGHVOE-HOSYDEDBSA-N 293.323 0.267 0 40 CCAB CC(=O)NCC1CCN(c2ncnc3c2cnn3C)CC1 52314474 IMIGWVPMOMHGSZ-UHFFFAOYSA-N 288.355 0.716 0 40 CCAB Oc1nncc(N2CCN(c3cnccn3)CC2)c1Cl 32888380 KOZIDNMVRGKCMM-UHFFFAOYSA-N 292.730 0.952 0 40 CCAB COc1ccc(-c2nnn(CC(=O)O)n2)cc1OC 422012 XLEIQDYORCVELY-UHFFFAOYSA-N 264.241 0.442 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 100745363 SZDGAPWYJPRMQH-BBGACYKPSA-N 263.293 0.796 0 40 CCAB CCn1cc(NC(=O)c2nn(C)cc2Cl)c(C(N)=O)n1 2781005 XZBFKQFZBXIWQZ-UHFFFAOYSA-N 296.718 0.641 0 40 CCAB O=C(NCCCn1cncn1)[C@@H]1CC(=O)N(CC2CC2)C1 41863190 DKTIQJDXRHYMTP-GFCCVEGCSA-N 291.355 0.043 0 40 CCAB Cc1ccc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)o1 22664170 QOJAORCTOLVMTI-UHFFFAOYSA-N 294.307 0.469 0 40 CCAB C[C@H](NCCCN1CCCC1=O)C(=O)NCc1ccco1 7985187 HRLKQPUZBRQNSC-LBPRGKRZSA-N 293.367 0.886 0 40 CCAB O=C1NC(=O)[C@H]2[C@H]1[C@H](c1ccco1)NN2Cc1ccccc1 100781303 POQODQPYHFVSQT-HZSPNIEDSA-N 297.314 0.982 0 40 CCAB C[C@H](C(=O)O)N(C)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 54051847 TUBXOFUTRLEVFG-ZJUUUORDSA-N 282.340 0.709 0 40 CCAB C[C@H]1CC[C@@H](C(N)=O)CN1c1ncnc2c1cnn2C 42740203 NFBHXWXNMKNEET-DTWKUNHWSA-N 274.328 0.454 0 40 CCAB Cn1ccc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)n1 24480992 OKVZDSCVSLAFNU-UHFFFAOYSA-N 299.290 0.062 0 40 CCAB CCOC(=O)c1nnsc1NC(=O)N1CCN(C)CC1 25186066 HVHKBOVKCTWQNM-UHFFFAOYSA-N 299.356 0.494 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]6(CCC[C@]516)[C@H]2[C@@H]43 104284132 HZYORRWLOHIHCH-RDHGVLSVSA-N 257.293 0.120 0 40 CCAB C[C@H](OC[C@@H]1CCCO1)C(=O)N1C[C@H](C)[C@@H](N(C)C)C1 107057226 JFLMOEKXVGZYCZ-XUXIUFHCSA-N 284.400 0.979 0 40 CCAB CCOC(=O)CCNC(=O)CN(C)C(=O)c1cccs1 44569830 RHASYCSUNASTDN-UHFFFAOYSA-N 298.364 0.890 0 40 CCAB C[C@@H]1CCC[C@@H](NC(=O)CCNS(C)(=O)=O)C1 58210325 FDCHFRZKXSEXHG-NXEZZACHSA-N 262.375 0.621 0 40 CCAB CNC(=O)NC(=O)CNc1cc2c(cc1Cl)OCCO2 10858872 JVEHCPXFPLAOCE-UHFFFAOYSA-N 299.714 0.979 0 40 CCAB C[C@H](NC(=O)C1=NN(C)C(=O)CC1)c1ccccn1 28783629 XWRZPTPRMYLOMI-VIFPVBQESA-N 260.297 0.867 0 40 CCAB Cc1ccc([C@H](C)NC(=O)Cn2ccc(=O)n(C)c2=O)o1 48252892 MIVGEHJXOSWIOK-JTQLQIEISA-N 291.307 0.326 0 40 CCAB Cn1ncc2c(N3CCC(CC(N)=O)CC3)ncnc21 48563228 ARYMKFSUEUVANL-UHFFFAOYSA-N 274.328 0.455 0 40 CCAB COC(=O)c1cccc(C(=O)NCCS(C)(=O)=O)c1 48698759 OTPNHRJTVUNYNG-UHFFFAOYSA-N 285.321 0.248 0 40 CCAB COc1ccc(CNC(=O)CN2CCCC2=O)cc1OC 8134126 MCIBYHBAXZSJIH-UHFFFAOYSA-N 292.335 0.942 0 40 CCAB O=C1CC[C@H](C(=O)NCCc2cn3ccccc3n2)N1 65554532 WBJHGXYCTYUQRL-LLVKDONJSA-N 272.308 0.272 0 40 CCAB CN(CC(=O)N1CCOC(C)(C)C1)c1cnccn1 65547343 MSIGOTINGKSQSE-UHFFFAOYSA-N 264.329 0.550 0 40 CCAB CCc1oc(C(=O)N2CCOC[C@@H]2C(N)=O)cc1C 91782807 TUYZTWJRLOEDRQ-SECBINFHSA-N 266.297 0.477 0 40 CCAB COc1cc(/C=C/C(=O)NCCO)c(OC)c2c1OCO2 15085921 IKAIZFXKYVYJRG-ONEGZZNKSA-N 295.291 0.554 0 40 CCAB O=C(O)C1CN(C(=O)N2CCC[C@@H]2CCCO)C1 90034754 PABYTAKFNWHQLX-SNVBAGLBSA-N 256.302 0.360 0 40 CCAB CN(C)C(=O)[C@H](Cc1ccccc1)NS(C)(=O)=O 67404747 NEUKIUNQFDCJJR-NSHDSACASA-N 270.354 0.235 0 40 CCAB CCCn1c(S[C@H](C)C(=O)N2CCNC2=O)n[nH]c1=O 7364806 JEYZNFAZKZMGHZ-SSDOTTSWSA-N 299.356 0.014 0 40 CCAB O=S(=O)(C[C@@H]1CC1(Cl)Cl)c1ncn[nH]1 9142802 ALCHFSBESHECBC-BYPYZUCNSA-N 256.114 0.772 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1cccnc1 9858640 XZMNRDSJFJOCEM-UHFFFAOYSA-N 250.302 0.088 0 40 CCAB COC(=O)[C@@H](C(C)C)N1CCN(Cc2ccon2)CC1 96012964 RMLFNAQVZHNTNH-CYBMUJFWSA-N 281.356 0.990 0 40 CCAB Cn1cc(C(=O)NCC2CCN(CCC(=O)O)CC2)cn1 71859373 ZKPWSYSRDMVFDT-UHFFFAOYSA-N 294.355 0.337 0 40 CCAB Cc1nc(S(=O)(=O)NC2(CC(=O)O)CCC2)cn1C 94291278 RXUGUUIQHXBSQM-UHFFFAOYSA-N 287.341 0.404 0 40 CCAB COCCn1ncc(I)c1C(=O)O 72339366 ZKZHSGCZPVHQCK-UHFFFAOYSA-N 296.064 0.832 0 40 CCAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O 36087990 ONQGDCDWHZJBRV-FNFFVJSTSA-N 299.282 0.916 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(CN)CO 218011709 RYNLJPSRUVPVEG-IJLUTSLNSA-N 255.339 0.134 0 40 CCAB CC[C@H](C)N(CCn1nc2ccccn2c1=O)CC(=O)O 37599233 OQZQVQHURYJZSG-NSHDSACASA-N 292.339 0.681 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)Sc2nncn2N)no1 32776189 PNCXYUBBBXEWMI-ZCFIWIBFSA-N 268.302 0.408 0 40 CCAB Cn1c(=O)cc(C(=O)N=c2[nH]cc[nH]2)c2ccccc21 72404424 NQPGRJFISFVSPG-UHFFFAOYSA-N 268.276 0.936 0 40 CCAB CCCC(=O)NC1CCN(S(=O)(=O)CCOC)CC1 72265445 OAKNSKJZFSYVDM-UHFFFAOYSA-N 292.401 0.343 0 40 CCAB O=Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1 72206382 WZJNZBAXDZLOSD-UHFFFAOYSA-N 257.267 0.252 0 40 CCAB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CN)CN)cc1 218248553 VKAOSVPKJPLVCJ-NWDGAFQWSA-N 268.382 0.409 0 40 CCAB COc1ccc(CNC(=O)c2cnn[nH]2)c(OC)c1 48891026 FDCDUJUVDXFMDU-UHFFFAOYSA-N 262.269 0.752 0 40 CCAB C[C@](O)(CNC(=O)C(=O)NCC(F)(F)F)c1ccco1 75156294 MUWBPJLUEYGMHJ-JTQLQIEISA-N 294.229 0.282 0 40 CCAB Cc1ccc(NC(=O)[C@H]2CS[C@@H](C)C(=O)N2)nc1 227154555 RIIUNVBWRFAQFP-DTWKUNHWSA-N 265.338 0.949 0 40 CCAB C[C@H](C(=O)N1CCN(C(=O)N(C)C)CC1)n1cccc1 95432334 RBHZFZLJBSWRNB-GFCCVEGCSA-N 278.356 0.875 0 40 CCAB CNC(=O)C1=NO[C@@]2(CCN(Cc3cccnc3)C2)C1 96074487 WBGXBJOFICTSGI-AWEZNQCLSA-N 274.324 0.548 0 40 CCAB CC(C)c1nnc2n1C[C@H](NC(=O)c1cnns1)CC2 97198171 BHILOMBRHBSQFH-MRVPVSSYSA-N 292.368 0.998 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)c3cccs3)CC[C@@H]12 96107061 YRQRWIOWLIKYRY-ZJUUUORDSA-N 280.349 0.725 0 40 CCAB CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1 96055829 SHSUWRRUMINJGB-MNOVXSKESA-N 287.385 0.309 0 40 CCAB Cn1cc(CN2C[C@@H]3CC[C@H](C2)N3S(C)(=O)=O)cn1 96252454 URPKBRCLIAVSRL-TXEJJXNPSA-N 284.385 0.028 0 40 CCAB CCNS(=O)(=O)c1ccc(CC(=O)N(C)C)cc1 97376348 COEULGCSYBFFHC-UHFFFAOYSA-N 270.354 0.616 0 40 CCAB CC(=O)N1Cc2ccnn2[C@H](C(=O)NCc2ccco2)C1 247971579 YRVCUXRUEJGXNF-ZDUSSCGKSA-N 288.307 0.696 0 40 CCAB CN1C(=O)CO[C@H]2CN(Cc3nccs3)C[C@@H]21 257210634 BVNRWRJSUNOODZ-IUCAKERBSA-N 253.327 0.185 0 40 CCAB CNCc1nc([C@H]2CC(=O)N(C)C2)cc(N(C)C)n1 257260194 LBSQIJIUGIEUNF-VIFPVBQESA-N 263.345 0.208 0 40 CCAB O=C(c1cc2n(n1)CCCO2)N1CCC2(CC1)OCCO2 90583573 SATNWXGVDWJYOM-UHFFFAOYSA-N 293.323 0.645 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cnn(C)c1C 585287673 AFEALNYKEZMOEO-UPJWGTAASA-N 297.355 0.229 0 40 CCAB CCOCC(=O)N1CCC(N2CC[C@@H](OC)C2)CC1 1565521924 IBNKFNVBLCJFBR-CYBMUJFWSA-N 270.373 0.735 0 40 CCAB O=C(CN1CSCC1=O)Nc1ccc(O)cc1 57560033 OLUDTNLCINUJOE-UHFFFAOYSA-N 252.295 0.864 0 40 CCAB O=C(CNC(=O)OCc1ccccc1)NCCO 1723139 JUZSJXKATUCDAP-UHFFFAOYSA-N 252.270 0.021 0 40 CCAB C[C@]1(O)CCC[C@]2(C)CC[C@H](C(O)(CO)CO)[C@@H](O)[C@H]12 1534690763 GSNWIKQKRPREMV-VJTDZRGJSA-N 288.384 0.030 0 40 CCAB CC(=O)NC(=O)Cn1nc(C)c2ccccc2c1=O 5537937 WTKZHRVBLAKEGY-UHFFFAOYSA-N 259.265 0.368 0 40 CCAB C[C@@H](Cn1nnc2ccccc21)NC(=O)c1ccc(=O)[nH]n1 12183200 KVROJRYMKLIZCR-VIFPVBQESA-N 298.306 0.333 0 40 CCAB CCn1cc(NS(=O)(=O)c2cn[nH]c2)ccc1=O 37791267 HWXSPVQFZAVAHE-UHFFFAOYSA-N 268.298 0.392 0 40 CCAB CCCC[C@@H](C(N)=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100088948 WTSQKRDNWNFDJU-HTFCKZLJSA-N 276.336 0.838 0 40 CCAB CN(C)c1cccc(C(=O)N[C@H]2CCC(=O)NC2=O)c1 82261692 OUWQYBUHTQUQAS-NSHDSACASA-N 275.308 0.288 0 40 CCAB CN1CC2(CCN(C(=O)c3csnn3)CC2)CC1=O 1565544753 QEIAOBRXSDVGAF-UHFFFAOYSA-N 280.353 0.623 0 40 CCAB CNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 40476260 JVHZHZWUODIUGJ-UHFFFAOYSA-N 283.353 0.332 0 40 CCAB O=CN[C@@H](n1ccc(=O)[nH]c1=O)C(Cl)(Cl)Cl 3123938 NZBDCLPPRHKONK-YFKPBYRVSA-N 286.502 0.151 0 40 CCAB CCC(CC)CN(CC)C(=O)C[C@H]1NC(=O)NC1=O 46973445 UDVJSGOLCKYUEE-SNVBAGLBSA-N 269.345 0.869 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 100746914 YOOFQLMTHFOERW-AYGWYOGXSA-N 275.260 0.646 0 40 CCAB CNC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1 23202577 OCXUJKFEIBQYFG-UHFFFAOYSA-N 271.276 0.932 0 40 CCAB Cn1ccs/c1=N\C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 23684996 HMKVTSIFQKQICI-DLCZEJLPSA-N 297.405 0.968 0 40 CCAB NC(=O)C1CCN(CN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1 102811644 XVNCQFPYEQNCQD-TXEJJXNPSA-N 293.367 0.316 0 40 CCAB Cc1nnc(-c2cnn(C)c2N)n1C[C@@H]1CCCO1 1390278 HFARMTBHPYOHJD-VIFPVBQESA-N 262.317 0.748 0 40 CCAB CN1[C@H](Cn2cncn2)C[C@@H]2CN([C@H]3CCOC3)CC[C@@H]21 107203291 FAPIYFIWZIVEGC-QPSCCSFWSA-N 291.399 0.462 0 40 CCAB Cc1ccc(C)c(-n2nnnc2SCC(N)=O)c1 3278847 WYEFKGDKAFDTPR-UHFFFAOYSA-N 263.326 0.857 0 40 CCAB O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12 1629944 LSGOTAXPWMCUCK-NEPJUHHUSA-N 260.293 0.424 0 40 CCAB biogenic,in-vitro C[C@@H]1C[C@@H](C)CN(CCNC(=O)[C@@H](C)S(C)(=O)=O)C1 48221306 HDYQTQMUHKSKDW-IJLUTSLNSA-N 290.429 0.514 0 40 CCAB CN(C)C(=O)CNC(=O)c1ccnc(-n2ccnc2)c1 48314766 ULMNAPFLANWSFX-UHFFFAOYSA-N 273.296 0.085 0 40 CCAB COC[C@@H](C)NC(=O)CCn1ncc(=O)c2ccccc21 48325583 UBQITKCTDSNOLY-LLVKDONJSA-N 289.335 0.938 0 40 CCAB CN(CC(=O)N1CCC(C(N)=O)CC1)c1ccccc1 48613871 FYMZGNKITGOPHA-UHFFFAOYSA-N 275.352 0.847 0 40 CCAB CNC(=O)[C@@H]1CCCN1Cc1nc(CC(C)C)no1 48922043 GMJRLNANERAHAK-JTQLQIEISA-N 266.345 0.979 0 40 CCAB Cc1cnn(C2CN([C@H](C)C(=O)N3CCOCC3)C2)c1 69661015 CPELJIQDIMJHFY-GFCCVEGCSA-N 278.356 0.296 0 40 CCAB Cc1ccc(S(=O)(=O)Nn2cnnc2)c(C)c1 13947927 WNIUHGPWUYNCJU-UHFFFAOYSA-N 252.299 0.827 0 40 CCAB COCCNC(=O)CNC(=O)c1c(F)cccc1Cl 65564628 IKRMNBIIXJZNJZ-UHFFFAOYSA-N 288.706 0.972 0 40 CCAB O=C(NCCCCNC(=O)[C@H]1CCCO1)[C@@H]1CCCO1 18323024 WMWWAIPHNPZFNM-TXEJJXNPSA-N 284.356 0.357 0 40 CCAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1CO 5781396 MPOXQBRZHHNMER-OVADGNFGSA-N 254.326 0.818 0 40 CCAB biogenic Cn1cc(C(=O)N2N=CC[C@@]2(O)C(F)(F)F)cn1 6828158 HYMNSINAMNORHY-MRVPVSSYSA-N 262.191 0.503 0 40 CCAB C[C@@H]1NC(=O)N(C)[C@@H]2NC(=O)N(C)[C@@H](c3ccco3)[C@@H]12 16028322 SHKPILSSTFYILQ-VFRUTBLMSA-N 278.312 0.962 0 40 CCAB Cc1ccccc1OCC(=O)NCCN1CCOCC1 19237312 NXIUYCMGNAEYLQ-UHFFFAOYSA-N 278.352 0.822 0 40 CCAB CCC(CC)(CNC(=O)Cn1cccn1)C(=O)O 96483424 ZQISVODOIIKBLA-UHFFFAOYSA-N 253.302 0.890 0 40 CCAB CC(C)(C)CNC(=O)NCCCN1C(=O)CCC1=O 71879798 KXOZWYUHRBNGRM-UHFFFAOYSA-N 269.345 0.871 0 40 CCAB COc1cc(C(=O)N[C@@H](C)C(N)=O)ccc1Cl 97055609 QMVAHODIZWBOGF-LURJTMIESA-N 256.689 0.952 0 40 CCAB Cc1nnc2n1CCN([C@@H](C(N)=O)c1ccccc1)C2 72253000 OCGXWNVIZKDCFT-CYBMUJFWSA-N 271.324 0.629 0 40 CCAB CSc1ccccc1NC(=O)N1C[C@H](O)[C@H](O)C1 95460824 JGVHQUMNBMUBKJ-AOOOYVTPSA-N 268.338 0.978 0 40 CCAB CC(C)n1cnc(S(=O)(=O)N2CCCC[C@@H]2CN)c1 95996590 JJESOZCBMVKERO-LLVKDONJSA-N 286.401 0.966 0 40 CCAB CC(=O)c1cccc(OCC(=O)NC2(CO)CC2)c1 89331535 SPWAWJYZFACDEQ-UHFFFAOYSA-N 263.293 0.909 0 40 CCAB Cc1ccc(C(=O)N[C@@H](C(N)=O)c2ccccc2)c(=O)[nH]1 75119094 SOOCWGFTJNCSBD-GFCCVEGCSA-N 285.303 0.640 0 40 CCAB CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@]12O 31161461 VCSXCHXOFPVNGS-NCSKVMEWSA-N 282.336 0.379 0 40 CCAB biogenic,in-vitro CCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 217347973 WAMNHAKKTLYHNX-MNOVXSKESA-N 274.386 0.164 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CO 218420309 RMAFVSWNPSFVRM-VWYCJHECSA-N 275.757 0.540 0 40 CCAB O=C1CN(C(=O)[C@@H]2C[C@@H]2c2ccccc2F)CCN1 71794573 JQYCSAWVPBZHGD-GHMZBOCLSA-N 262.284 0.888 0 40 CCAB COC[C@H]1CN(C(C)=O)CCN(c2cc(C)ncn2)C1 72376711 UXCGQZYXAPAKBG-ZDUSSCGKSA-N 278.356 0.716 0 40 CCAB COC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2)c1 72366056 UFFSFKCRXYFDMO-ZDUSSCGKSA-N 262.309 0.966 0 40 CCAB c1cnc(N2CCOC[C@H](Cc3ccncn3)C2)nc1 72381062 LDRFUDZDRGBQLU-GFCCVEGCSA-N 271.324 0.962 0 40 CCAB CC[C@@H](NC(=O)C=C(C)C)C(=O)N1CCOCC1 84222237 FQCNPVFLVABIFA-LLVKDONJSA-N 254.330 0.706 0 40 CCAB COCC(=O)N1CCC2(CC1)CCN(c1ncccn1)C2 96046609 DQDGDHVXHITESI-UHFFFAOYSA-N 290.367 0.942 0 40 CCAB C[C@H](CN(C)C(=O)COc1ccccc1)c1nnn[nH]1 95243125 GMORUXIWFQKWNB-SNVBAGLBSA-N 275.312 0.841 0 40 CCAB Cc1cc(C(=O)N2CCC3(CC2)CNC(=O)CO3)no1 96070200 KHXCMCDCEWLYRG-UHFFFAOYSA-N 279.296 0.104 0 40 CCAB Cc1cc(C(=O)NC[C@@H]2COCc3c(C)nnn3C2)no1 96199338 BAGNBCFZKZWYNS-JTQLQIEISA-N 291.311 0.459 0 40 CCAB CCOc1ncccc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 257329109 XIMBPNMTVOSGMP-CQSZACIVSA-N 293.323 0.197 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2cccn2C)CCO1 257340004 ZECQKAUQEPHRSU-CYBMUJFWSA-N 265.313 0.002 0 40 CCAB O[C@@H]1CCCOC12CCN(Cc1c[nH]cn1)CC2 257235378 GXOXKUMDCDGZSW-GFCCVEGCSA-N 251.330 0.916 0 40 CCAB CN(C(=O)c1cccn1C)[C@@H]1CCCC[C@@H](O)[C@@H]1O 257247300 IYIYNILREHAUFX-RAIGVLPGSA-N 266.341 0.762 0 40 CCAB CN1CCCN(C(=O)NCc2cccc(N(C)C)n2)CC1 270059552 PZPLBYBUBIWPLC-UHFFFAOYSA-N 291.399 0.995 0 40 CCAB O=C1CN(C[C@@H](O)COCc2ccccc2F)CCN1 40459107 HXQGSFSYYWPWFZ-GFCCVEGCSA-N 282.315 0.135 0 40 CCAB O=C(C1CCC1)N1CCC(N2C(=O)COCC2=O)CC1 675008138 DKSPYBGHNLGGLG-UHFFFAOYSA-N 280.324 0.163 0 40 CCAB Cc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1N 169980704 VKHLOBRALBCOLV-UHFFFAOYSA-N 251.135 0.831 0 40 CCAB C[C@@H](O)CN[C@@H](CC(=O)Nc1cccc(O)c1)C(=O)O 5257880 PRQGGXQGNROMAO-KCJUWKMLSA-N 282.296 0.144 0 40 CCAB CC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 14673892 PHGADXKDMBFZFI-UHFFFAOYSA-N 291.712 0.733 0 40 CCAB COc1ncccc1C(=O)N1CC[C@@H](n2ccnn2)C1 206929994 WGDJBEKZRVQBRF-SNVBAGLBSA-N 273.296 0.769 0 40 CCAB CCOCC(=O)N1CC[C@@H](Oc2nccnc2OC)C1 225806849 BOWHRXHOHCPJKE-SNVBAGLBSA-N 281.312 0.501 0 40 CCAB Cn1c(N2CCC(C(N)=O)CC2)nc2cccnc21 1888853776 OMFSNXBWNFHCKB-UHFFFAOYSA-N 259.313 0.670 0 40 CCAB CS(=O)(=O)N1CC2(CO[C@H](Cc3cncnc3)C2)C1 1848356333 XVORKNUXCLUROQ-LLVKDONJSA-N 283.353 0.070 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)CCc2cccnc2)C1 257277084 NWIXZERWECMEHX-OAHLLOKOSA-N 277.368 0.539 0 40 CCAB O=C(NCCn1ncccc1=O)c1ccc2c(c1)OCO2 11856208 ACILOIVHWZNSRY-UHFFFAOYSA-N 287.275 0.402 0 40 CCAB CC(C)(C)NC(=O)NCCOCCN1C(=O)CCC1=O 575619200 IOHWVTVLHSNDQM-UHFFFAOYSA-N 285.344 0.250 0 40 CCAB CNC(=O)C(=O)NC[C@@H](c1ccco1)n1nc(C)cc1C 575614005 NVBVIDJVXXNGNR-NSHDSACASA-N 290.323 0.545 0 40 CCAB CN1CCC2(CCCN2C(=O)[C@@H]2[C@H]3COC[C@H]32)CC1 613192104 UQNAYIPUWHFHQM-ITGUQSILSA-N 264.369 0.966 0 40 CCAB CON(C)C(=O)[C@H]1CC[C@@H](C(F)(F)F)NC1=O 30671938 URUAZNKBCWLSEV-WDSKDSINSA-N 254.208 0.463 0 40 CCAB COC(=O)[C@@H]1CCCCN1C(=O)C(=O)Nc1cc(C)on1 50608101 VYECTKSCZXWFNL-VIFPVBQESA-N 295.295 0.476 0 40 CCAB CCCn1nc(C(=O)NC[C@H](C)N2CCCC2)ccc1=O 40522468 ZHECUWPGGCMAGP-LBPRGKRZSA-N 292.383 0.867 0 40 CCAB Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)O 32628359 FFHIYWWUHFXPBD-JTQLQIEISA-N 250.233 0.989 0 40 CCAB in-vitro NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 3600558 LVHXHZUXXLBMKT-AWEZNQCLSA-N 273.292 0.255 0 40 CCAB O=C(NCCC1CCCC1)C(=O)NC[C@@H]1CCCO1 6295543 HDWOFODESCQSAS-LBPRGKRZSA-N 268.357 0.978 0 40 CCAB C[C@H]1CN(C(=O)NCCNc2ncccn2)C[C@H](C)O1 47059139 OGCBENQMBHKRRS-QWRGUYRKSA-N 279.344 0.707 0 40 CCAB C[C@H](OC(=O)CCCn1c(=O)oc2ccccc21)C(N)=O 9843335 VGMXFZPPGFLYLO-VIFPVBQESA-N 292.291 0.792 0 40 CCAB O=C(O)CCNS(=O)(=O)c1cccc2cccnc12 2928701 WFMGWXVYMBAAQE-UHFFFAOYSA-N 280.305 0.988 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1O[C@H]3CC[C@H]1[C@H]32 100349972 IEWWQULPTGLREI-YFKTTZPYSA-N 271.276 0.663 0 40 CCAB Cc1nn([C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c(=S)n1C 105729644 AYYZZHSYJJJJME-VDAHYXPESA-N 255.299 0.515 0 40 CCAB CNC(=O)[C@H]1CCC[C@@]12CCN(C(=O)c1cncnc1)C2 108530879 YEEXJTNTDQJISO-DOMZBBRYSA-N 288.351 0.855 0 40 CCAB NC(=O)C1CCN([C@H](C(N)=O)c2ccccc2)CC1 26160575 BZLLJYAVORZQBE-LBPRGKRZSA-N 261.325 0.410 0 40 CCAB CCCC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 23462118 MAIOJPAOGRMZJU-UHFFFAOYSA-N 288.355 0.812 0 40 CCAB COCCn1cc(NC(=O)N2CCOC[C@H]2C)cn1 47876470 FRDQANSQNCLWQI-SNVBAGLBSA-N 268.317 0.782 0 40 CCAB O=C(NCc1ccc2c(c1)OCCO2)[C@H]1C[C@H]1C(=O)O 37791797 LYRYTEMQVMXLIT-VHSXEESVSA-N 277.276 0.795 0 40 CCAB O[C@H](COCc1cccs1)CN1CCOCC1 25357992 PIZUGWKFLHENED-NSHDSACASA-N 257.355 0.958 0 40 CCAB COc1ccc(CNCCNC[C@@H](C)O)c(OC)c1 22076150 XDVAUBXBCYEKDE-LLVKDONJSA-N 268.357 0.764 0 40 CCAB COC(=O)[C@H](NC(=O)c1cnn(C)c1C)C(C)C 35219384 QPQWOONJAXTQKQ-SNVBAGLBSA-N 253.302 0.656 0 40 CCAB CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C 26744220 YWIPPBUHHHUYLT-UHFFFAOYSA-N 285.369 0.559 0 40 CCAB Cc1cc(CN(C)C(=O)[C@@H]2CC(=O)N(C3CC3)C2)no1 44916654 NJVUQHATMUCHKS-SNVBAGLBSA-N 277.324 0.952 0 40 CCAB NC(=O)Cn1nnc(C(=O)O)c1COc1ccccc1 62216529 LJQUTIUEIYCLNX-UHFFFAOYSA-N 276.252 0.041 0 40 CCAB COCCN1CCCN(C(=O)c2cc(C)on2)CC1 48364933 ANBRWTQRDAWEIT-UHFFFAOYSA-N 267.329 0.777 0 40 CCAB CCONC(=O)c1cc(C)c(C)c(S(=O)(=O)NC)c1 12912921 UCEULKPTFDFLOG-UHFFFAOYSA-N 286.353 0.893 0 40 CCAB CCN(CCCNC(=O)NC1CCCC1)S(C)(=O)=O 48684864 HUYPBOXIOVOWKA-UHFFFAOYSA-N 291.417 0.900 0 40 CCAB O=C(NCCc1nnc2ccccn12)[C@H]1CCOC1 49340941 HUMVZMSIPFMAQF-JTQLQIEISA-N 260.297 0.425 0 40 CCAB Cc1oc2nc[nH]c(=O)c2c1C(=O)/N=c1/sccn1C 29650214 AULLUBSKNGHODB-NTCAYCPXSA-N 290.304 0.966 0 40 CCAB CCOCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 69414823 IPHRLNWOZUOLCT-GHMZBOCLSA-N 280.390 0.357 0 40 CCAB CCc1nnc2n1CCN(CC(=O)Nc1cc(C)on1)C2 69528276 MCYSCOMZSKCLOR-UHFFFAOYSA-N 290.327 0.591 0 40 CCAB CCc1nnc2n1CCN(C(=O)[C@H](CC)OC)C2 69510736 RLPBGUXZULCYGG-VIFPVBQESA-N 252.318 0.608 0 40 CCAB O=C(Cn1cnnn1)Nc1ccc(N2CCOCC2)cc1 5638048 BOOHUXKKGLSIKE-UHFFFAOYSA-N 288.311 0.148 0 40 CCAB CCCNC(=O)Cn1cnc2sccc2c1=O 7495102 DEHPFXPCDIFMOU-UHFFFAOYSA-N 251.311 0.984 0 40 CCAB O=C(COc1ccc(F)cc1F)N1CCNCC1 19433427 WKZDGSKLEMYMHM-UHFFFAOYSA-N 256.252 0.775 0 40 CCAB CC(C)NC(=O)c1nc(S(C)(=O)=O)ncc1Cl 9134149 QITFAOKADUSLCN-UHFFFAOYSA-N 277.733 0.672 0 40 CCAB COC(CNC(=O)c1cc(-c2cccnc2)n[nH]1)OC 71328512 JETQWWGHFNUNTH-UHFFFAOYSA-N 276.296 0.820 0 40 CCAB CO[C@@H](C)C(=O)NS(=O)(=O)c1nc(C)c(C)s1 408500235 PMUSZIINMWZIFA-LURJTMIESA-N 278.355 0.600 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@H]2CCN(C)C(=O)C2)c(=O)[nH]1 72271213 YWXBPFWZTFLJQI-NSHDSACASA-N 291.351 0.476 0 40 CCAB Cc1nc2ccc(O)cc2c(=O)n1CC(=O)NC(C)C 94992985 SLZFPGLCGGLGIU-UHFFFAOYSA-N 275.308 0.935 0 40 CCAB CN(CC(F)(F)F)C(=O)CNC(=O)N(C)C1CC1 74551803 HVBIUDONQDRGKR-UHFFFAOYSA-N 267.251 0.811 0 40 CCAB COc1ccccc1OCCN(C)C(=O)[C@H]1CNC(=O)N1 89346412 NDFUEXBXGTVEGY-SNVBAGLBSA-N 293.323 0.214 0 40 CCAB O=C(O)c1cc(OCC(=O)N2CCCCC2)[nH]n1 72209328 VQZFQYPYTXBQER-UHFFFAOYSA-N 253.258 0.499 0 40 CCAB NC(=O)CN1CCO[C@H](COc2ccc(Cl)cc2)C1 217485489 PGUKUQOJEJYKMC-LBPRGKRZSA-N 284.743 0.905 0 40 CCAB COCCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2 78403772 SQAHOECERKFNJU-SECBINFHSA-N 270.354 0.968 0 40 CCAB O=C(NCCO)c1cc(I)c[nH]1 217653782 DCYFCJPQEMZYTC-UHFFFAOYSA-N 280.065 0.341 0 40 CCAB CCn1nccc1CN(C)C[C@@]1(O)CCCN(C)C1 41123511 WEXQQRIHXBICQO-CQSZACIVSA-N 266.389 0.792 0 40 CCAB COCCN1CN(C(=O)N=c2cc[nH]cc2C)CC1=O 330430105 IAGKQRBFSREVID-UHFFFAOYSA-N 278.312 0.092 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@H](C)O)C[C@H]2C)[nH]n1 225425751 DERMASBAGICDFL-MNOVXSKESA-N 266.345 0.245 0 40 CCAB O=S(=O)(C[C@H](O)CO)c1cccc(C(F)(F)F)c1 96455443 DMSVEYNWKLRINC-MRVPVSSYSA-N 284.255 0.832 0 40 CCAB CS(=O)(=O)N1CCC2(CN(C(=O)C3CCC3)C2)C1 96202612 JVQHCSQFANAXLJ-UHFFFAOYSA-N 272.370 0.280 0 40 CCAB Cc1c[nH]c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1 257275756 NQTMQWQDLDRZHR-ZDUSSCGKSA-N 292.383 0.756 0 40 CCAB O=C(Cc1noc([C@H]2CNCCO2)n1)Nc1ccccc1 261722042 KVBFUZHTTGQNDO-LLVKDONJSA-N 288.307 0.912 0 40 CCAB O=C(O)c1cccc(N/C=c2\sc3ncnn3c2=O)c1 618255235 SVRCAADTRFYTPJ-UITAMQMPSA-N 288.288 0.418 0 40 CCAB CCS(=O)(=O)N1CCOC[C@H]1c1ncc(C)[nH]1 585181455 JPMBVLZWTIJYHV-VIFPVBQESA-N 259.331 0.441 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(Cc1cnn(C)c1)C2 585105350 UTTABETYGQBMCY-GFCCVEGCSA-N 251.330 0.800 0 40 CCAB C[C@@H]1C[C@@H](N2CCN(C[C@H](O)C(C)(C)C)CC2)C(=O)O1 69652375 FQAKGBKNALVEGV-UPJWGTAASA-N 284.400 0.715 0 40 CCAB Cc1cc(C(=O)NCCn2cccnc2=O)c(C)o1 670785391 IJHUBMSXLYRCFT-UHFFFAOYSA-N 261.281 0.883 0 40 CCAB C[C@@H]1O[C@H](C)[C@H](C(=O)N2CCO[C@H](CC(=O)O)C2)[C@H]1C 91293510 OQVCMRBZYJHWGL-ZTVLKNOQSA-N 285.340 0.748 0 40 CCAB CS(=O)(=O)CCN1CCN(c2ccncc2)CC1 96473739 RAUFFZQDARFIMC-UHFFFAOYSA-N 269.370 0.248 0 40 CCAB CCCCOCCOCCOCCOCCOCCO 5420249 AZYICGMHYYVGBY-UHFFFAOYSA-N 294.388 0.862 0 40 CCAB O=C1CCc2cc(S(=O)(=O)NC3CC3)cc3c2N1CC3 5153573 HSNOUEUZVZDCCE-UHFFFAOYSA-N 292.360 0.963 0 40 CCAB NC(=O)CC[C@H](NC(=O)CCC1CCCC1)C(=O)O 19274097 MNVOMURLPPSQDT-JTQLQIEISA-N 270.329 0.792 0 40 CCAB CNC(=O)Cc1csc(NC(=O)c2cc(O)ncn2)n1 245015142 LNUHEMODQDBTAE-UHFFFAOYSA-N 293.308 0.180 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)NC[C@H]2CO 91303595 QEMZDNGDJSMWFR-ZANVPECISA-N 270.329 0.352 0 40 CCAB COCCn1cnc2c(N3C[C@@H]4CNC[C@@H]4C3)ncnc21 2086872212 HKWYJHMESRIOTR-PHIMTYICSA-N 288.355 0.128 0 40 CCAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(N)=O)cc1 10745847 FECMKDZDRSAXDZ-LLVKDONJSA-N 284.337 0.334 0 40 CCAB CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100150945 CHJPNVLGYGRHOY-VHSXEESVSA-N 287.275 0.067 0 40 CCAB C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O 150006 BLCZRJJUSHWSFB-YFKPBYRVSA-N 263.205 0.454 0 40 CCAB O=C(NCc1ccc(-n2cncn2)nc1)c1ccc(=O)[nH]c1 40529476 RVAJGRPEFLTRLO-UHFFFAOYSA-N 296.290 0.281 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)CC[C@@H]2CCCO2)CC1 40520969 JGYLJNWVXFLBRX-NSHDSACASA-N 290.385 0.049 0 40 CCAB C[C@H](NCCCCCCN[C@H](C)C(=O)O)C(=O)O 1692310 PQXDVUCRUJWJKB-AOOOYVTPSA-N 260.334 0.672 0 40 CCAB CCNS(=O)(=O)CCNC[C@H]1C[C@H]2C=C[C@H]1C2 101543064 PNXURWNEUSEHIC-SDDRHHMPSA-N 258.387 0.728 0 40 CCAB COC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2 490895 XXSHSQUHWOLXHX-XRHZXQNYSA-N 293.319 0.120 0 40 CCAB biogenic C[C@@H]1CCCN(CCNC(=O)c2cnn(C)c2)C1 46878767 LUEBPVRCJFZUPM-LLVKDONJSA-N 250.346 0.882 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 22176361 VJRWGBYOEDUCSR-GXSJLCMTSA-N 267.256 0.415 0 40 CCAB Cn1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n1 2807001 JYSOHYMLAJDERE-VIFPVBQESA-N 286.357 0.030 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)C[C@@H](N)c1ccccc1 104136678 DODBYKOKOIJMOJ-CMPLNLGQSA-N 261.325 0.423 0 40 CCAB Cc1ccncc1NC(=O)[C@H]1CCS(=O)(=O)C1 104452567 JPXXXQCSQOOGOL-VIFPVBQESA-N 254.311 0.763 0 40 CCAB O=C(NCCO)NCc1cnn(-c2ccccc2)c1 42873177 QFKYIWUARUDXDX-UHFFFAOYSA-N 260.297 0.664 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cnccc2C)[C@@H]2CCO[C@H]12 108524922 IXGFDOBBHZSLEI-YNEHKIRRSA-N 289.335 0.366 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2ccc(Cl)o2)CC1 25233978 MUUOAJJDHSBIKX-UHFFFAOYSA-N 299.758 0.873 0 40 CCAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ncnn32)cc1 20720279 KJSKTSPFRYALAF-SNVBAGLBSA-N 287.279 0.809 0 40 CCAB O=C(CCNc1ccccc1)N[C@H]1CCS(=O)(=O)C1 45211996 IIEMSXOZKUANKW-LBPRGKRZSA-N 282.365 0.792 0 40 CCAB COc1cccc(NC(=O)C(=O)NC[C@@H]2CCCO2)c1 4122298 DWOPFSPIOWKXMM-LBPRGKRZSA-N 278.308 0.929 0 40 CCAB CCN1CC[C@@H](CNC(=O)NCc2cc[nH]n2)C1 65419209 IQJDNQFFULNSPC-JTQLQIEISA-N 251.334 0.551 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccc(OC)cc1 4723955 OEJLFIXHXZNJFP-SECBINFHSA-N 266.297 0.521 0 40 CCAB COC(=O)CSc1nnc(-c2[nH]nc3c2CCC3)n1N 8970550 CIDQVMBCVZPQKC-UHFFFAOYSA-N 294.340 0.136 0 40 CCAB COC(=O)CNC(=O)COC(=O)c1cccc(C)c1O 7238849 MAJMKBNMJKWBPT-UHFFFAOYSA-N 281.264 0.147 0 40 CCAB CN(C)C(=O)N(C)[C@H](C(N)=O)c1cccc(F)c1 96007659 YFGKOEFGEGSMHH-JTQLQIEISA-N 253.277 0.966 0 40 CCAB CC[C@@H]1CN(C(=O)CN2CSCC2=O)C[C@H]1N(C)C 89948419 BPTRSMSBGIZEHD-GHMZBOCLSA-N 285.413 0.318 0 40 CCAB CN1C[C@]2(CCCN(C(=O)c3ncccc3O)C2)OC1=O 72121926 PBMZXLXUTBTBAP-AWEZNQCLSA-N 291.307 0.844 0 40 CCAB Cc1cnc(CN2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)o1 84259361 SOAXKNPFUQJELF-CQSZACIVSA-N 292.339 0.888 0 40 CCAB O=c1sc2ccccc2c(=O)n1CCN1CCOCC1 20366660 ZEYJFPZTXYHGKO-UHFFFAOYSA-N 292.360 0.755 0 40 CCAB COC[C@H]1C(=O)N(CC2CC2)CC12CCNCC2 306139163 SRCDZOOIGMMLFT-LBPRGKRZSA-N 252.358 0.871 0 40 CCAB COC(=O)c1oc(CN(C)S(C)(=O)=O)cc1C 79090026 PNXPPAWJUGXQTA-UHFFFAOYSA-N 261.299 0.766 0 40 CCAB Cc1noc([C@@]2(C)CCCN(C(=O)CN(C)C)C2)n1 72385967 LJNGXUTUBQRSQH-ZDUSSCGKSA-N 266.345 0.820 0 40 CCAB COC[C@@](C)(O)CNC(=O)C(=O)N[C@@H](C)c1ccccc1 70636845 DFDNILIVMRLSGF-NHYWBVRUSA-N 294.351 0.377 0 40 CCAB Cc1nn(C)c2c(=O)n(C)c(NC[C@H]3CCCO3)nc12 32651369 QUUHTXUHRQCRBS-SECBINFHSA-N 277.328 0.566 0 40 CCAB O=C(NC[C@@H]1CNCCO1)OCc1ccccc1 39043030 ZITIVZRVVCHGSS-LBPRGKRZSA-N 250.298 0.901 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@](O)(c1ccccc1)C1CC1 70968361 VTZDTTGTVGRREI-INIZCTEOSA-N 290.363 0.925 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)CCc2ccccc2F)CCO1 72378246 TUSXVWWBSPXEQK-HNNXBMFYSA-N 294.326 0.861 0 40 CCAB NC[C@@H]1CN(S(=O)(=O)c2ccc(Cl)s2)CCO1 11887592 RAAFYAKEQVNQSZ-SSDOTTSWSA-N 296.801 0.750 0 40 CCAB CC(C)S(=O)(=O)NC1=NCN(C2CCCCC2)CN1 40387309 FPXXWEXZXDNWCW-UHFFFAOYSA-N 288.417 0.823 0 40 CCAB COC(=O)c1cc2c(=O)n(N(C)C)ccc2nc1C 40398692 XUWQLROULJWVHD-UHFFFAOYSA-N 261.281 0.689 0 40 CCAB Cc1nc2ccc(N3C[C@@H](C)S(=O)[C@H](C)C3)nn2n1 329223863 YRMIIZDXXJWCJW-RKDXNWHRSA-N 279.369 0.778 0 40 CCAB O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1cnccn1 225803983 CKEKELKKLKGTOL-UHFFFAOYSA-N 298.262 0.145 0 40 CCAB CCC(=O)N1CCN(C(=O)Cn2nc(C)cc2C)CC1 84718662 SYNPXOBUDRXUJU-UHFFFAOYSA-N 278.356 0.581 0 40 CCAB COC(=O)[C@@H]1CC(c2cnc(N(C)C)nc2)=NO1 226079950 FZILDLVRKZCSPN-VIFPVBQESA-N 250.258 0.209 0 40 CCAB CN1CC[C@H]2OCC[C@@]2(C(=O)NCCc2ccccn2)C1 96038828 FTLJDERLILCDBP-GDBMZVCRSA-N 289.379 0.851 0 40 CCAB COCCN1CCn2cc(CNC(=O)C3CCC3)nc2C1 96197438 HSIYUCTVHOTDDQ-UHFFFAOYSA-N 292.383 0.761 0 40 CCAB CS(=O)(=O)N1CCC[C@H](NC(=O)c2ccccn2)C1 49356989 ISQSNWAAYWYKAY-JTQLQIEISA-N 283.353 0.235 0 40 CCAB CCN1C[C@H]2CCN(C(C)=O)CC[C@H]2S1(=O)=O 96145530 QXMYVLCZJMDOSQ-GHMZBOCLSA-N 260.359 0.279 0 40 CCAB O=C(Cc1cccnc1)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257319034 VQKKXUHLJSSCHB-IIAWOOMASA-N 289.379 0.728 0 40 CCAB CN1CCC(C(=O)N2CCOC[C@H]2c2ccn[nH]2)CC1 257248606 JEKGCIIRPYPBKX-ZDUSSCGKSA-N 278.356 0.651 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CN)C(=O)O)cc1 252515895 OJHIAMYBXQIIKY-NTZNESFSSA-N 283.349 0.535 0 40 CCAB CNc1nccnc1[C@@H]1CN(C(=O)C(C)(C)OC)CCO1 257216038 CSVNZMYLGOZRIN-JTQLQIEISA-N 294.355 0.843 0 40 CCAB O=C(CCc1cn[nH]c1)N=c1ccc2c([nH]1)OCCO2 630018358 DFXBRXLBDIMXAE-UHFFFAOYSA-N 274.280 0.569 0 40 CCAB CO[C@]1(CCC(N)=O)CCCN(C(=O)c2ocnc2C)C1 585278529 UHRYPPASYQZPMG-AWEZNQCLSA-N 295.339 0.870 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCn2nccc2CN1CC1CC1 585098575 ZJNDGPIKAJUBDO-LBPRGKRZSA-N 298.412 0.417 0 40 CCAB Cc1cc(CN(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)no1 585279784 OYTZQLRLTUDXLY-MXWKQRLJSA-N 253.302 0.040 0 40 CCAB O=C(Cn1nc2ccccn2c1=O)Nc1ccncc1 42022740 WCJXVJCQEJGSPQ-UHFFFAOYSA-N 269.264 0.530 0 40 CCAB COCCS(=O)(=O)c1ccc(C(=O)N(C)OC)cc1 69489940 XINPVDRTLOLKOX-UHFFFAOYSA-N 287.337 0.740 0 40 CCAB Cc1cccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)n1 70838695 WZXHEMAUHVVIRB-UHFFFAOYSA-N 295.364 0.753 0 40 CCAB Cc1cnn(C[C@H]2CN(CCn3cncn3)CCO2)c1 69490118 UAPOPNMTJMOEPS-CYBMUJFWSA-N 276.344 0.184 0 40 CCAB Cc1cnc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c(F)c1 1889070541 QHWSIDYUNXCHOE-MRVPVSSYSA-N 272.301 0.446 0 40 CCAB CN1CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1 15424063 VUDUOUWCRKLBSX-UHFFFAOYSA-N 290.366 0.382 0 40 CCAB CCOCC(=O)NCc1n[nH]c(=O)c2ccccc12 5313226 WXGOQISHYHNNSM-UHFFFAOYSA-N 261.281 0.576 0 40 CCAB Cc1ncc(CN2C[C@H]3C[C@@H](O)CN3C[C@H]2C)n1C 19287326 OWHIFLKUERAHCP-MPKXVKKWSA-N 264.373 0.368 0 40 CCAB COC[C@H](C)C(=O)N1CCN(C[C@@H]2CCCCN2C)CC1 107281719 PBYVGFWACLTPJG-GJZGRUSLSA-N 297.443 0.897 0 40 CCAB C[C@@]1(NC[C@H](O)COc2ccccc2)CCS(=O)(=O)C1 5867348 KSPDWLBSBVGPRG-GXTWGEPZSA-N 299.392 0.593 0 40 CCAB COC[C@@](C)(O)CNC(=O)c1ccc2nsnc2c1 70643889 MDYGGCXRMKECIA-LBPRGKRZSA-N 281.337 0.819 0 40 CCAB COCC(=O)N[C@@H]1CCc2onc(C(=O)NC(C)C)c2C1 2055738613 BYALLARSNBUWEM-SECBINFHSA-N 295.339 0.433 0 40 CCAB CCOC(=O)CCC(=O)NCCn1ccn2nc(C)cc12 225578617 XEDGFVQXGBMYSX-UHFFFAOYSA-N 292.339 0.904 0 40 CCAB CN1c2ccccc2[C@@H]2C(=O)N(C[C@H]3CNC=N3)CC[C@@H]21 245190524 NLTSRERDVMFSQD-UGFHNGPFSA-N 284.363 0.821 0 40 CCAB Cc1ccccc1CCNC(=O)CN(CC(N)=O)C(C)C 31345865 PLNYFPZTABVTNY-UHFFFAOYSA-N 291.395 0.849 0 40 CCAB COCCNC(=O)COC(=O)c1ccc(C)nc1 22474214 NLJOIBQBCHUDIX-UHFFFAOYSA-N 252.270 0.309 0 40 CCAB C[C@H](C(=O)N[C@H]1CCN2CCCC[C@H]12)n1cncn1 46998588 HTTKAWHYGRECSY-GRYCIOLGSA-N 263.345 0.582 0 40 CCAB O=C1N[C@H](C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)CS1 42190718 UYNVYZSPIUSCTI-GARJFASQSA-N 278.333 0.586 0 40 CCAB O=C(c1cccnc1N1CCNCC1)N1CCCC1 12359851 BNEFTWFQCGUCEH-UHFFFAOYSA-N 260.341 0.727 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1C1[C@H]3C4C5[C@H]1[C@@H]5C2[C@H]43 104188359 FOVABRXCXSLHGN-SAWORDTHSA-N 279.299 0.648 0 40 CCAB CCSCCN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 103928183 OTNHGEZXEPREPI-AATLWQCWSA-N 255.339 0.902 0 40 CCAB CSCC[C@H]1NC(=O)N(CCc2cnn(C)c2)C1=O 77238369 HQJZUUZBFAJTLT-SNVBAGLBSA-N 282.369 0.636 0 40 CCAB Cc1ccc(OCC(=O)N2CCO[C@H](C(=O)O)C2)c(C)c1 43702316 LTVYJGWVVXLNPZ-ZDUSSCGKSA-N 293.319 0.994 0 40 CCAB CCOCCS(=O)(=O)NCC(=O)NCCCC(C)C 79097042 JRWVKYFSGWNNLA-UHFFFAOYSA-N 294.417 0.495 0 40 CCAB O=C(NC1CC1)C1CCN(c2ncnc3[nH]ncc23)CC1 44979436 FNWVHKUETAVUKX-UHFFFAOYSA-N 286.339 0.848 0 40 CCAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCOCC1 3378203 DVUMZNACRXZZFL-GHMZBOCLSA-N 250.298 0.227 0 40 CCAB NC(=O)CN1CCN(C(=O)NCc2cccc(F)c2)CC1 45314571 DCPYUXAOVXNGKT-UHFFFAOYSA-N 294.330 0.138 0 40 CCAB CCS(=O)(=O)c1ccc(NCC(=O)NC(=O)NC)cc1 11039205 NZKFCCWXYXRORQ-UHFFFAOYSA-N 299.352 0.348 0 40 CCAB CNC(=O)NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C 3516878 CHJRGISIXBMGPD-UHFFFAOYSA-N 295.295 0.447 0 40 CCAB COC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)OC 12998178 JAGPKJXEMSRCQL-JTQLQIEISA-N 265.265 0.521 0 40 CCAB CCOCCN1CCN([C@@H](C)C(=O)N(C)C)CC1 69658475 ADONMJUVTFAUSK-LBPRGKRZSA-N 257.378 0.117 0 40 CCAB COC[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCO2 5120667 NOBWVRVBQLDWPY-VIFPVBQESA-N 287.337 0.771 0 40 CCAB CCOC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 8734621 MMPBMALSWDWGJI-MRVPVSSYSA-N 282.321 0.677 0 40 CCAB CCCC(=O)N1CCC[C@H](C(=O)NCC[C@@H](C)O)C1 89949358 APRHCPOXMVVKAF-NEPJUHHUSA-N 270.373 0.912 0 40 CCAB CN(CCCC(=O)O)S(=O)(=O)N(C)CC1CC1 97022300 QSMGGNXLRIGVBI-UHFFFAOYSA-N 264.347 0.370 0 40 CCAB O=C(CNCCn1cccn1)NCCOc1ccccc1 72267851 XNBFSZCLGNULKE-UHFFFAOYSA-N 288.351 0.668 0 40 CCAB O=C(O)[C@H]1CN(C(=O)Cc2c(F)cccc2F)CCO1 95043476 IXMLUIQDRHYQPW-LLVKDONJSA-N 285.246 0.819 0 40 CCAB CC(=O)Nc1ccc(OCCCN2C(=O)CNC2=O)cc1 84796795 LZSIKQAHVGEIIF-UHFFFAOYSA-N 291.307 0.966 0 40 CCAB CO[C@@H](C)C(=O)N(C[C@@H]1CN(C)CCO1)c1nccs1 95402083 BNPHETLTYFCYRX-QWRGUYRKSA-N 299.396 0.842 0 40 CCAB Cc1nccn1-c1ccc(NC(=O)[C@@H]2COCCN2)cn1 88358217 FOIZWPSJXCHXKK-LBPRGKRZSA-N 287.323 0.503 0 40 CCAB CCc1n[nH]c(NC(=O)c2ccc3c(c2)nnn3C)n1 95994379 VLRMJEMBCUZWMD-UHFFFAOYSA-N 271.284 0.901 0 40 CCAB COC[C@@H](C)NC(=O)NC(C)(C)c1cnn(C)c1 75146777 OZCVZXQWOUUEQB-SECBINFHSA-N 254.334 0.989 0 40 CCAB C[C@H](NCc1cccc(OCC(=O)O)c1)C(=O)O 62717101 IQRAKKCMERVBAF-QMMMGPOBSA-N 253.254 0.713 0 40 CCAB COc1cccc(O[C@H](C)C(=O)NCCCO)c1 32647967 HOXDOBSEOGDHHU-SNVBAGLBSA-N 253.298 0.961 0 40 CCAB CCC[C@]1(C)C(=O)NCCN1Cc1ncnn1C 187317372 WJRFXRUVWMJOIQ-GFCCVEGCSA-N 251.334 0.306 0 40 CCAB O=C(C1CCCCC1)N(CCO)[C@@H]1CCS(=O)(=O)C1 217343882 WDWAIDWQCPUSLF-GFCCVEGCSA-N 289.397 0.575 0 40 CCAB Cc1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21 217412432 SBDCJNORBUMVCU-ONGXEEELSA-N 282.390 0.855 0 40 CCAB CNC(=O)[C@]1(C)CCCN(C(=O)c2cncnc2)C1 72355257 NYXCMSWPUYTZKW-CYBMUJFWSA-N 262.313 0.465 0 40 CCAB C[C@H](c1n[nH]c(N)n1)N1C(=O)c2ccccc2C1=O 227150016 GBJSSJXJQXMIOD-ZCFIWIBFSA-N 257.253 0.744 0 40 CCAB C[C@H](CO)CNC(=O)CNC(=O)c1ccc(F)c(F)c1 96486092 PTDZIHIQSCVOHV-QMMMGPOBSA-N 286.278 0.439 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccccc1F 96521994 AFIZOCBEPOXARI-GHMZBOCLSA-N 262.302 0.655 0 40 CCAB Cc1ccc([C@@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)cc1 96531685 JAEMLZDAQXIHNF-OLZOCXBDSA-N 286.349 0.600 0 40 CCAB COCC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96054021 KKOWFLFZICOWBV-PHIMTYICSA-N 262.313 0.018 0 40 CCAB CS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(Cl)cc1 96521801 FQVKUWCAWJRTSC-UWVGGRQHSA-N 264.730 0.779 0 40 CCAB Cc1c[nH]nc1[C@H]1CCCN1S(=O)(=O)N(C)C 257234330 GTAGPOJSGXLVNA-SECBINFHSA-N 258.347 0.661 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2c(C)noc2C)C1 257300997 RWMMYRIWCCIOHV-LLVKDONJSA-N 294.355 0.041 0 40 CCAB Cc1cc(N2CCN(C(C)C)C[C@H]2C(N)=O)ncn1 253479455 QLIBKYGKPWNXIE-NSHDSACASA-N 263.345 0.169 0 40 CCAB COc1cccc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)c1 257300715 RVLDWQZKULIILM-HUUCEWRRSA-N 290.363 0.976 0 40 CCAB CN(C)S(=O)(=O)N1CC(c2nc(-c3ccco3)no2)C1 96024315 OZDAVRYBLDISIT-UHFFFAOYSA-N 298.324 0.535 0 40 CCAB CC(C)C(=O)N1Cc2ccnn2[C@@H](C(=O)N(C)C)C1 575406029 MJCYEZJFCVDLAO-LLVKDONJSA-N 264.329 0.511 0 40 CCAB C[C@@H](C(=O)NC1CC1)S(=O)(=O)c1ccccn1 47620830 PBOYZABXKVSXCH-QMMMGPOBSA-N 254.311 0.522 0 40 CCAB O=C(c1cccc(F)c1)N1CCS(=O)(=O)CC1 57795276 LKSMIUVHKIEXSF-UHFFFAOYSA-N 257.286 0.696 0 40 CCAB Cc1cnn(C[C@@H](C)NCc2nnnn2C2CC2)c1 69528883 CPXPCMGYWOVPBW-SNVBAGLBSA-N 261.333 0.691 0 40 CCAB COc1cc(N2CCN(c3nccc(C)n3)CC2)ncn1 302139506 GDTBGKBAMBMUKU-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB O=C(O)[C@@H]1CCCN1C(=O)c1ccc2[nH]nnc2c1 37435453 WRSGXPIZEUMBGG-JTQLQIEISA-N 260.253 0.647 0 40 CCAB CCN1OC2(CCN(Cc3ccn(C)n3)CC2)CC1=O 1549168656 XLPOXUNBOKFSCH-UHFFFAOYSA-N 278.356 0.939 0 40 CCAB Cn1cc(S(=O)(=O)NC[C@@](C)(O)c2ccco2)cn1 206717331 YKMUQPYDXUQXQE-LLVKDONJSA-N 285.325 0.199 0 40 CCAB CN1C(=O)[C@@H]2CN(c3nc4cnccc4s3)C[C@H]2C1=O 1888842805 FZLFZXJHRMOWRW-HTQZYQBOSA-N 288.332 0.742 0 40 CCAB COc1ccccc1C(=O)N1CCN([C@@H](C)C(=O)O)CC1 20180673 YPVSSCZERQBAQI-NSHDSACASA-N 292.335 0.926 0 40 CCAB NC(=O)C(=O)NC[C@@H](O)c1ccc(-c2ccco2)o1 1775966336 YWGFKWPCKAPKMP-SSDOTTSWSA-N 264.237 0.175 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)NCC(=O)C(C)(C)C)C1 72256761 SHKWDBWILNOBAE-NSHDSACASA-N 268.357 0.976 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)C3(F)CC3)C[C@H]21 1565552055 ZNZWHPFCMNLMOX-MNOVXSKESA-N 256.321 0.809 0 40 CCAB COC(=O)[C@@H]1C[N@@]1S(=O)(=O)c1ccc(C)cc1 1857777374 XVHSPJDUTHOVFO-CMPLNLGQSA-N 255.295 0.541 0 40 CCAB O=C(NC[C@H](O)Cn1ccccc1=O)c1ccoc1 206890056 ZTGZRCGSACKWFP-NSHDSACASA-N 262.265 0.232 0 40 CCAB C[C@@H](CNC(=O)c1cc(C2CC2)[nH]n1)N1CCOCC1 40087337 HQSAEOYBVALVPC-JTQLQIEISA-N 278.356 0.738 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)Nc2nncs2)o1 30568253 NMCJBMWVWZQRNK-UHFFFAOYSA-N 288.310 0.292 0 40 CCAB CN(CC(=O)N[C@H]1CCOc2ccccc21)S(C)(=O)=O 40508498 GAJBWRQUJHPGPI-NSHDSACASA-N 298.364 0.518 0 40 CCAB COC(=O)CCCNC(=O)CN1C[C@H](C)OC[C@H]1C 45785231 SCKNHGJSKSWONG-MNOVXSKESA-N 272.345 0.165 0 40 CCAB CCOc1ccc(S(=O)(=O)N(C)OC)cc1C(=O)O 36825752 HSDZERBVQRYEBH-UHFFFAOYSA-N 289.309 0.965 0 40 CCAB CCCC(=O)NC(=S)Nc1nnnn1CCC 569546 PDZCUAXEHJTHDE-UHFFFAOYSA-N 256.335 0.696 0 40 CCAB C[C@@H](O)CNC(=O)c1nc(-c2cccs2)no1 20733209 QIGZMIQFESJZAT-ZCFIWIBFSA-N 253.283 0.909 0 40 CCAB O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCCCc1ccccc1 2712834 NDKZOZGELCFREM-UHFFFAOYSA-N 287.319 0.355 0 40 CCAB Cc1ccc(-n2nnnc2N2CCN(CCO)CC2)cc1 69773980 FUEXJUBPDPDWBJ-UHFFFAOYSA-N 288.355 0.085 0 40 CCAB CCc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 21174441 BDJOXWXWBABXHC-UHFFFAOYSA-N 268.338 0.370 0 40 CCAB CS(=O)(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1 4647362 JCDAIQZEQLVVRT-VIFPVBQESA-N 258.299 0.013 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1Cc1ccccc1 100171906 ZXGNECSWSPLTJY-RSUWNVLCSA-N 285.299 0.488 0 40 CCAB COc1ccccc1N1CCN(c2nncc(=O)[nH]2)CC1 11991539 OKAADKPOYHPCKA-UHFFFAOYSA-N 287.323 0.500 0 40 CCAB CS(=O)(=O)N1CCC[C@]2(CCN(c3ncccn3)C2)C1 8582145 VMTLXCKKBVOZDT-CYBMUJFWSA-N 296.396 0.729 0 40 CCAB CN(C)CCNC(=O)C(=O)NCc1cccs1 9909999 OJRCZWDLXPSTIE-UHFFFAOYSA-N 255.343 0.042 0 40 CCAB O=C(c1ccc(=O)[nH]c1)N1CCN(Cc2ccco2)CC1 37497076 HFWOQDFEBPIFOE-UHFFFAOYSA-N 287.319 0.926 0 40 CCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NC[C@@H]1CCCO1 12568473 BKDGPSHTJPYBJP-JTQLQIEISA-N 295.339 0.146 0 40 CCAB CC(C)CNC(=O)[C@H](C)N1CCN(c2ncccn2)CC1 25317945 ZARMXUHQUZCOTB-ZDUSSCGKSA-N 291.399 0.759 0 40 CCAB O=C1CN(C(=O)[C@H]2CCCN2Cc2ccccc2)CCN1 57139093 CUSHDBIFDRUUFY-CQSZACIVSA-N 287.363 0.609 0 40 CCAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1CCNC(=O)C1 57386097 SDTBJNTYXJWQFU-NEPJUHHUSA-N 275.352 0.684 0 40 CCAB CCc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)o1 44914961 NINWUGBOWKRVJT-UHFFFAOYSA-N 279.340 0.522 0 40 CCAB O=C(COC(=O)c1ccc(O)cc1O)NC1CC1 3417695 VNQDEERNTOPRNM-UHFFFAOYSA-N 251.238 0.533 0 40 CCAB Cn1ccc(CN2CCC[C@@H]2C(=O)NC2CC2)cc1=O 48921807 VXISQYQWQFHQMC-CYBMUJFWSA-N 275.352 0.628 0 40 CCAB CCN1C[C@H](C(=O)NCc2ccc(C)nc2)CC1=O 49201376 QGZIRWQSKBVNRE-GFCCVEGCSA-N 261.325 0.875 0 40 CCAB CC/C(NN1CCCCC1)=C1/C(=O)NC(=O)N=C1O 18151992 UNRUANVSNRYURP-UHFFFAOYSA-N 266.301 0.847 0 40 CCAB NC(=O)CSc1nc2ccccc2c(=O)n1CCCO 5040384 VQSNUKSODDJAEJ-UHFFFAOYSA-N 293.348 0.356 0 40 CCAB S=C(NCCN1CCOCC1)Nc1ccccn1 61248125 HMKPHXZMHPOELP-UHFFFAOYSA-N 266.370 0.700 0 40 CCAB CN(C)c1cccc(C(=O)NC[C@@](C)(O)C(=O)O)c1 90274917 NXWCHRXLAGYBOD-CYBMUJFWSA-N 266.297 0.318 0 40 CCAB Cc1csc(N2CCN(C(=O)CCNC(N)=O)CC2)n1 68065179 CZXOPOIZDZVPOJ-UHFFFAOYSA-N 297.384 0.159 0 40 CCAB Cc1cnn(CCNc2ncnc3c2cnn3C)c1 70005361 VLRVQYUJHWFKHH-UHFFFAOYSA-N 257.301 0.980 0 40 CCAB O[C@H](CN1CCNCC1)Cn1ccc2ccccc21 19804897 CCYPWQGZHYYQPS-CQSZACIVSA-N 259.353 0.907 0 40 CCAB C[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cccnc2)CC1 71871405 WGECLASMKSFQPB-CFVMTHIKSA-N 289.379 0.710 0 40 CCAB CC(C)N(C)CC(=O)N1CCC2(CC1)CNC(=O)C2 408250015 GXFXTOCIFQQWMO-UHFFFAOYSA-N 267.373 0.455 0 40 CCAB C[S@](=O)CCNC(=O)NCc1ccc2c(c1)OCO2 71909922 JHTPBSIBKXKTOQ-LJQANCHMSA-N 284.337 0.593 0 40 CCAB C[C@@H](CNS(C)(=O)=O)OC(=O)c1ccsc1 89901293 LSTQGZCQODZLLY-ZETCQYMHSA-N 263.340 0.843 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2noc(CC(C)C)n2)CCO1 97082061 UMPGLHQHSXUVNY-JTQLQIEISA-N 282.344 0.215 0 40 CCAB CN1CCN(C(=O)CC2(N)CCC2)C(C)(C)C1=O 94865990 UQBBMWHPUYTTKA-UHFFFAOYSA-N 253.346 0.337 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)c1ccc2nccnc2c1 95381609 GRCPHMYMOWUFGR-UHFFFAOYSA-N 284.319 0.980 0 40 CCAB COC[C@H](O)CN(C)C(=O)Cn1ncc2ccccc21 78996058 VRBMHVWVGRNZDN-GFCCVEGCSA-N 277.324 0.502 0 40 CCAB Cc1cccc(OC[C@H](O)CNC(=O)Cn2ccnc2)c1 89677590 KVOADQJPBRCENK-CYBMUJFWSA-N 289.335 0.748 0 40 CCAB CN1C[C@@H](n2cnc3c(F)cccc3c2=O)CC1=O 32603513 YHXBUARCEKZDIO-QMMMGPOBSA-N 261.256 0.939 0 40 CCAB NCc1noc(C(=O)N[C@H]2CCc3ccccc32)n1 34924905 YNUGLWPGKMFROX-JTQLQIEISA-N 258.281 0.946 0 40 CCAB C1CC[C@@H]2[C@H](C1)NCCN2CCCN1CCOCC1 218828972 FRFDEVZEFBXLLQ-LSDHHAIUSA-N 267.417 0.925 0 40 CCAB O=C(CN1CCOCC1)c1ccc2[nH]c(=O)oc2c1 31872747 PGOSSGINMAXXBW-UHFFFAOYSA-N 262.265 0.636 0 40 CCAB COC(=O)[C@@H](O)[C@H](O)c1nc2ccccc2s1 72207241 AFGFTAZAWUYXOX-IUCAKERBSA-N 253.279 0.864 0 40 CCAB Cn1cccc(C(=O)N2CC3(COC(C)(C)OC3)C2)c1=O 70971282 AOUCQHPMHSUTIP-UHFFFAOYSA-N 292.335 0.610 0 40 CCAB O=C(NCCO)[C@@H]1CN(c2ccccc2)CCO1 72382139 GBVHNIXXWGIQFS-LBPRGKRZSA-N 250.298 0.000 0 40 CCAB CCc1noc(CCC(=O)N2CCC[C@]2(C)C(=O)NC)n1 72348347 XVAXKFAUXJOCLD-CQSZACIVSA-N 294.355 0.692 0 40 CCAB CC(C)[C@H](N)C(=O)N1CCN(C[C@@H]2CCCCN2C)CC1 195554225 XNRAWGCCVWZPCD-GJZGRUSLSA-N 296.459 0.598 0 40 CCAB O=C(O)C1=NN(Cc2ccccc2)C(=O)[C@@H]1CCO 49538551 GXVIJYAPFGASAH-SNVBAGLBSA-N 262.265 0.468 0 40 CCAB CCN(CC)CC(=O)NC[C@H](O)CN1CCC(C)CC1 96407858 JPMYYPXRWRQFPF-AWEZNQCLSA-N 285.432 0.537 0 40 CCAB COC(=O)[C@@H](O)C1CCN(CCn2cccn2)CC1 95432418 HCIXEVFCDRBWPV-LBPRGKRZSA-N 267.329 0.129 0 40 CCAB CC(=O)N1CCC2(CC1)CO[C@@H](COCC(=O)N(C)C)C2 96105956 XSBQOJQMTVHCGV-CYBMUJFWSA-N 298.383 0.509 0 40 CCAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc(=O)c12)C(=O)O 96295989 BNQKFYXFHDIERD-NSHDSACASA-N 274.276 0.660 0 40 CCAB biogenic,in-vitro COc1cccc(NC(=O)CNC(=O)c2ccnn2C)c1 96192307 UIGXKRGQYNCRPR-UHFFFAOYSA-N 288.307 0.797 0 40 CCAB CN(C)C(=O)[C@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 96510340 SVPZAFDSPURKHQ-VHSXEESVSA-N 271.361 0.577 0 40 CCAB O=C1C[C@H](c2cccnc2)C2(CCN(CCO)CC2)N1 96261212 WYRWBFXJEOICCX-CYBMUJFWSA-N 275.352 0.512 0 40 CCAB CN1CCO[C@@H](CN(CC2CC2)C(=O)Cc2ccon2)C1 333037280 NSHXLWKNGKQLED-CQSZACIVSA-N 293.367 0.786 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)Cc1ccc(F)cc1F 95067556 UXYHHIFZLPFOQQ-RYUDHWBXSA-N 270.279 0.610 0 40 CCAB O=C(NCCO)c1ccn(-c2ccc3ccccn23)n1 96038043 TYQMGQJXLMEDFF-UHFFFAOYSA-N 270.292 0.847 0 40 CCAB Cc1cnc([C@@H]2CN(C(=O)c3cnccn3)CCO2)cn1 257255770 KITSTEFJISMMDR-ZDUSSCGKSA-N 285.307 0.789 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2cscn2)CCN1C(C)C 257277712 NZBZNYCVHIXUOQ-NSHDSACASA-N 296.396 0.424 0 40 CCAB CC(=O)N1CCN[C@H](C(=O)NCCc2ccccc2)C1 257258890 KVXODZADNQDSGM-AWEZNQCLSA-N 275.352 0.166 0 40 CCAB CO[C@@]1(CCC(N)=O)CCCN(Cc2ncc[nH]2)C1 585275214 ALCVXBFURJSLMN-CYBMUJFWSA-N 266.345 0.656 0 40 CCAB CCn1c(C)nnc1S[C@@H](C)C(=O)NC(N)=O 58304897 ORHVTLTYDMQQSD-YFKPBYRVSA-N 257.319 0.282 0 40 CCAB CC(C)OCCn1c(-c2ncccn2)noc1=O 69433838 QCFVHKCYWJQGBO-UHFFFAOYSA-N 250.258 0.718 0 40 CCAB CS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2cccs2)C1 96025290 WLTNXCDCCLJJSO-QMMMGPOBSA-N 295.407 0.556 0 40 CCAB COc1ccc(C(=O)N2CC3(CC(=O)N(C)O3)C2)cc1F 1549160868 BQKBXGXRSDQJEV-UHFFFAOYSA-N 294.282 0.823 0 40 CCAB NS(=O)(=O)c1cccc(NC(=O)CN2CCCCC2)c1 5851607 OZLFYOXOODEKCR-UHFFFAOYSA-N 297.380 0.758 0 40 CCAB CCn1cc(S(=O)(=O)N2CCC(N)CC2)cn1 12357875 BGPWUPUFAAFZJE-UHFFFAOYSA-N 258.347 0.015 0 40 CCAB COCC(=O)N1CCC[C@H](Oc2ccnc(C)n2)C1 575606225 TTYKQPLACKXLDQ-NSHDSACASA-N 265.313 0.801 0 40 CCAB NC(=O)[C@]1(F)CCN(c2ncnc3c2ncn3C2CC2)C1 1888853379 OGCXDVKUWOHXQX-ZDUSSCGKSA-N 290.302 0.565 0 40 CCAB CC(C)c1noc(CN2CCO[C@H](C(=O)NC3CC3)C2)n1 1889084179 ULLVGSMKPROCTL-NSHDSACASA-N 294.355 0.672 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1n[nH]c2ccccc12 10432401 TYPLJEWDRWRHLN-QMMMGPOBSA-N 260.297 0.817 0 40 CCAB CC(C)N1C[C@@]2(COCC1=O)CN(CC1CC1)CCO2 2037981035 RGWIZYCEBKIKSX-OAHLLOKOSA-N 282.384 0.735 0 40 CCAB COc1ccnc(C(=O)N2CCOC[C@@H]2C(=O)O)c1 683311506 OBIILGOCURYQDE-SNVBAGLBSA-N 266.253 0.016 0 40 CCAB CCOC(=O)[C@H]1OCCN(C(=O)OC(C)(C)C)C1=O 1565505000 QNXKGPYJYNJYBL-QMMMGPOBSA-N 273.285 0.712 0 40 CCAB CCc1nnc(NC(=O)CCn2cnnn2)s1 4751270 GAUGCRZFUALPMW-UHFFFAOYSA-N 253.291 0.116 0 40 CCAB CCNC(=O)C(=O)NCC1CCN(C2CCCC2)CC1 23127402 ZMHLYYJEWOVHIA-UHFFFAOYSA-N 281.400 0.893 0 40 CCAB CN(C)c1cc(CNS(=O)(=O)c2cnn(C)c2)ccn1 40528190 JBRIWRIAQVOOBR-UHFFFAOYSA-N 295.368 0.360 0 40 CCAB CCN(CC)C(=S)Sc1c(O)nc(N)[nH]c1=O 20517542 JVWCCDPWCMTBCZ-UHFFFAOYSA-N 274.371 0.777 0 40 CCAB Cc1c(CN(C)S(=O)(=O)c2cnn(C)c2)cnn1C 20602091 NWDGLHSHGMJQEC-UHFFFAOYSA-N 283.357 0.283 0 40 CCAB CCCc1noc(Cn2cnc3c(cnn3C)c2=O)n1 29604238 QUFUGDOUTLHFQJ-UHFFFAOYSA-N 274.284 0.514 0 40 CCAB CC(C)C[C@@H](N)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1 1570249 NHLUNNSOUVMTQB-NEPJUHHUSA-N 279.340 0.408 0 40 CCAB CC1(C)OC[C@@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)O1 4933643 CKMMCZAVXJINCZ-XKNYDFJKSA-N 262.302 0.011 0 40 CCAB Cc1ccc(CS(=O)(=O)c2n[nH]c(N)n2)cc1 8015655 YPNRBVOPNGHJKX-UHFFFAOYSA-N 252.299 0.669 0 40 CCAB O=C1CN(C(=O)CCC(=O)c2ccc(F)cc2)CCN1 33019803 QRQLKVNRALZRJC-UHFFFAOYSA-N 278.283 0.747 0 40 CCAB C[C@@H]1CCCN(C(=O)CN[C@H]2CCc3ncnn3C2)C1 69739224 AVTRSNYOZRLPHR-NEPJUHHUSA-N 277.372 0.441 0 40 CCAB CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1 12357913 XMJHZMQOCXHCNP-UHFFFAOYSA-N 251.286 0.990 0 40 CCAB O=C(NCc1cccc(Br)c1)[C@H]1C[C@@H](O)CN1 42419122 ODTXPUOASNIPPJ-GHMZBOCLSA-N 299.168 0.788 0 40 CCAB O=C(COc1ccccc1)NCCN1CCOCC1 23379210 REXYZBPHGWETIR-UHFFFAOYSA-N 264.325 0.514 0 40 CCAB C[C@@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)C1CC1 12593089 FTDFQCOVRJUDFS-SNVBAGLBSA-N 287.323 0.344 0 40 CCAB CN1[C@@H]2CC[C@@H]1CN(S(=O)(=O)N1CCCC1)CC2 102705131 RNZHSCNQCCKPJQ-VXGBXAGGSA-N 273.402 0.496 0 40 CCAB O=S(=O)(CCN1CCC[C@H](O)C1)Oc1ccccc1 24094093 UJZFNMMBMUZVEM-LBPRGKRZSA-N 285.365 0.852 0 40 CCAB O=C1CCN(C(=O)c2cc(F)ccc2F)CCN1 59939613 HYHHRLBGGQIWBC-UHFFFAOYSA-N 254.236 0.927 0 40 CCAB CC(C)CN1C[C@H](C(=O)N2CCN(C)CC2)CC1=O 58309289 BYAVJNCPBKBIFB-GFCCVEGCSA-N 267.373 0.265 0 40 CCAB CCc1nnc(NC(=O)/C=C/C(=O)N2CCOCC2)s1 3331917 SZEOLZJIGKRMHS-ONEGZZNKSA-N 296.352 0.454 0 40 CCAB CCCCNC(=O)Nc1cc(=O)n(C)c(=O)n1C 3624677 SWIHMYMURMXGDI-UHFFFAOYSA-N 254.290 0.006 0 40 CCAB C[C@H](O)CN1CCN(CC2(O)CCCCC2)CC1 69697386 SSXPKFQTJZUWOE-ZDUSSCGKSA-N 256.390 0.680 0 40 CCAB CN(C)C[C@@H]1CCCCN1C(=O)[C@@H]1CC(=O)N(C)C1 65464041 LIOYUKCOUYNTKV-NEPJUHHUSA-N 267.373 0.407 0 40 CCAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(N)=O)C2=O 6940774 LFYGCWFAEHNSJA-AMIZOPFISA-N 267.329 0.609 0 40 CCAB CC(C)NC(=O)NC(=O)[C@@H](C)N1CCC(O)CC1 16338538 ZZPJPXRNBRDTLN-SECBINFHSA-N 257.334 0.066 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCc2ccccc21 9113380 OPCTWGGCDUYFAP-CYBMUJFWSA-N 294.376 1.000 0 40 CCAB O=C(C[C@@H]1CNCCO1)NCc1cccc(F)c1 91299300 MMCKCMMHCCZMSB-GFCCVEGCSA-N 252.289 0.820 0 40 CCAB C[C@H](NC(=O)CNC1(C(N)=O)CC1)c1cccs1 89910171 KBMZDQBAWQFEQL-QMMMGPOBSA-N 267.354 0.533 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)NCC(=O)N2CCCC2)C1 97003109 AZWALQGZIOULHJ-NSHDSACASA-N 289.401 0.175 0 40 CCAB CS(=O)(=O)CCN1CCO[C@H](c2nccs2)C1 97200154 BZWYZFKHTNTVLZ-VIFPVBQESA-N 276.383 0.561 0 40 CCAB CC(C)OCC(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21 79102560 KLDOGEWDJIGIQC-MNOVXSKESA-N 254.330 0.681 0 40 CCAB Cc1nc(C2(NC(=O)c3cnn(C)c3)CCC2)no1 95949670 LCZBHYPNYQJVBN-UHFFFAOYSA-N 261.285 0.921 0 40 CCAB CCS(=O)(=O)NCCCCN1C[C@@H](C)O[C@H](C)C1 89274442 XTUKZVSYZBRSGE-VXGBXAGGSA-N 278.418 0.815 0 40 CCAB O=C(CN1CCC(CO)CC1)NCC(F)(F)F 46091426 FNZJNZOBUJJSQG-UHFFFAOYSA-N 254.252 0.369 0 40 CCAB Cc1nc([C@H]2CCCN(CCO)C2)ncc1C(=O)N(C)C 72352001 AWCGUZOWYGTQTK-LBPRGKRZSA-N 292.383 0.659 0 40 CCAB CC(=O)N(C)C[C@@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79417913 IIZMSRBHJAMINR-STQMWFEESA-N 269.389 0.687 0 40 CCAB CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C 75433457 MIXGOLPZVDSSDF-UHFFFAOYSA-N 272.351 0.898 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1 218357217 UNDICQXCDFAAKR-MDZLAQPJSA-N 284.333 0.569 0 40 CCAB COc1ccc(C2=NN(CC(=O)O)C(=O)[C@@H]3C[C@H]23)cc1 217835050 ONCAUCMSFLMWEJ-WDEREUQCSA-N 274.276 0.962 0 40 CCAB NCC1(CN)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217999550 NIOGCPQRFKMSAN-SNVBAGLBSA-N 274.773 0.790 0 40 CCAB Cc1nccc(C2CN(S(=O)(=O)c3cnn(C)c3)C2)n1 72386261 BOJCFAXHLJGKMH-UHFFFAOYSA-N 293.352 0.307 0 40 CCAB CN([C@@H]1CCCN(c2ccccn2)C1)S(C)(=O)=O 78401355 DLZOCEGZVNRNJB-LLVKDONJSA-N 269.370 0.942 0 40 CCAB Cn1c(=O)sc2cc(NS(C)(=O)=O)ccc21 225037171 SOEHSUQRPBHRQL-UHFFFAOYSA-N 258.324 0.972 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)NC[C@@H]2CCCO2)C1 45796892 POJKQDAAJZRFOE-QWRGUYRKSA-N 262.375 0.732 0 40 CCAB COCCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1 40768205 IKROCFVNRZYEJX-UHFFFAOYSA-N 292.295 0.642 0 40 CCAB CN1C(=O)c2ccc(F)cc2O[C@H]2CN(C3COC3)C[C@H]21 514288669 QAJJNVWNTHOCLS-OCCSQVGLSA-N 292.310 0.742 0 40 CCAB biogenic,in-vitro O=C1NCCN(C(=O)[C@@H]2CCOC2)[C@H]1c1ccccc1 98009315 YBANGHQLGOHEEC-OLZOCXBDSA-N 274.320 0.723 0 40 CCAB Cc1nn(C)c(C)c1OCC(=O)Nc1cnccn1 97379844 HYPGAZMMLGFJNX-UHFFFAOYSA-N 261.285 0.844 0 40 CCAB O=C1[C@@H]2CN(CCO)C[C@H]2CCN1c1cccnc1 96090808 CKAXGTRKHSWXEM-DGCLKSJQSA-N 261.325 0.359 0 40 CCAB COc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC)C(=O)O)cc1 521806767 ZOYYXKUIITYBOW-UWVGGRQHSA-N 298.247 0.405 0 40 CCAB COC[C@]1(N)[C@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242728109 YTMYGLACTHTXAC-UPJWGTAASA-N 269.366 0.849 0 40 CCAB CN1CCO[C@](C)(C(=O)N(C)CCc2ccncc2)C1 257336166 YNLKUONSEHEGPK-HNNXBMFYSA-N 277.368 0.803 0 40 CCAB CNC(=O)[C@H]1CN(c2cnccn2)CCN1C(C)C 257330442 XOLNUNPBNMAGFA-LLVKDONJSA-N 263.345 0.122 0 40 CCAB COCC(=O)N1CCNC[C@H]1c1cccc(F)c1 262062740 VZXXCBHRFXXCKW-LBPRGKRZSA-N 252.289 0.945 0 40 CCAB NC(=O)C1(NC(=O)c2cccc3cccnc23)CCOCC1 366627063 CZYZNKKSGZNKMB-UHFFFAOYSA-N 299.330 0.999 0 40 CCAB CN1C[C@@H](CO)CC12CN(C(=O)[C@@H]1CCCS1)C2 585093770 FAMQIXYKJSGHSV-QWRGUYRKSA-N 270.398 0.407 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)/C=C/c2c(C)nn(C)c2C)[C@H]1O 585290624 RIMITOIKJMDEKL-MFTNOXJOSA-N 293.367 0.705 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)Cc2cc(C)on2)[C@@H]1O 585292281 ZUYVWWOGZMPEQU-UTUOFQBUSA-N 256.302 0.190 0 40 CCAB Cc1ncc(CN(C)C(=O)C[C@H]2NC(=O)NC2=O)s1 49091930 VRERUPDKRRWHSI-MRVPVSSYSA-N 282.325 0.008 0 40 CCAB CNc1cc(C)nc([C@@H]2CCCN2S(C)(=O)=O)n1 72348496 SPTDDPASHMFPCG-VIFPVBQESA-N 270.358 0.923 0 40 CCAB CCC[C@](C)(NC(=O)COC[C@@H]1CCCO1)C(=O)O 95424450 SVQMEFRJZBJMSW-GWCFXTLKSA-N 273.329 0.942 0 40 CCAB CCOC(CCN1CCCS1(=O)=O)OCC 82164644 QCUQVDIWOITYOP-UHFFFAOYSA-N 251.348 0.811 0 40 CCAB in-vitro CN1C[C@@H]2CN(c3cc(-n4cccn4)ncn3)C[C@H]2C1 585616321 PMBUSTLQOZZKJV-VXGBXAGGSA-N 270.340 0.660 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C1=O 15416206 GTITUONEUVGHLR-WEVVVXLNSA-N 291.219 0.572 0 40 CCAB CC(=O)N[C@@H](Cc1ccc(O)c(F)c1F)C(=O)O 16696749 JVCDKOKEKFDEDU-ZETCQYMHSA-N 259.208 0.802 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)Cc1ccc2c(c1)OCO2 12234800 QMHDVTNGMGRVFG-UHFFFAOYSA-N 290.319 0.695 0 40 CCAB COc1cccc(N2CCN(S(N)(=O)=O)CC2)c1 34958970 CHNWRPQSNFTBBH-UHFFFAOYSA-N 271.342 0.021 0 40 CCAB Cc1ccc(-n2nnnc2S(C)(=O)=O)c(C)c1 112891 LNLFGYHNVSWYRS-UHFFFAOYSA-N 252.299 0.683 0 40 CCAB CNC(=O)C(=O)NC[C@H](c1ccco1)n1nc(C)cc1C 575614004 NVBVIDJVXXNGNR-LLVKDONJSA-N 290.323 0.545 0 40 CCAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(C)nn1 741648060 GTRGAXOJEMTFEA-SECBINFHSA-N 281.341 0.171 0 40 CCAB Cc1[nH]c2ncnn2c(=O)c1CCC(=O)Nc1cccnc1 71285160 WEWDMYKOGJYNIC-UHFFFAOYSA-N 298.306 0.692 0 40 CCAB CCCC(=O)N1CCN(C(=O)CN2CCCC2)CC1 103123303 VAVKBEGGUFIXAG-UHFFFAOYSA-N 267.373 0.553 0 40 CCAB CONC(=O)c1ccc(N2C[C@H](C)O[C@H](C)C2)nc1 30041158 OVAKIKNAYDJDGX-AOOOYVTPSA-N 265.313 0.986 0 40 CCAB O=C(Cn1cnc2cc(C(=O)O)ccc2c1=O)NC1CC1 20004267 UVBKFSMFVAXJFT-UHFFFAOYSA-N 287.275 0.373 0 40 CCAB CCNC(=O)CN1CCN(c2cc(C)nc(C)n2)CC1 40497164 NAXGQPINKHFVKC-UHFFFAOYSA-N 277.372 0.352 0 40 CCAB Cn1ccs/c1=N\C(=O)CCNC(=O)c1ccco1 36829993 RQPXSSRPJMVWJR-OWBHPGMISA-N 279.321 0.927 0 40 CCAB Cn1c(SCC(N)=O)nnc1-c1ccccc1O 904535 ILWFVFAMCUOPFZ-UHFFFAOYSA-N 264.310 0.765 0 40 CCAB CC(C)c1nnc(SCC(=O)N2CCOCC2)n1C 1356041 NZJAFWLHCPYUHU-UHFFFAOYSA-N 284.385 0.889 0 40 CCAB CN(C)C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O 3288454 GPNJYPHARROKAJ-UHFFFAOYSA-N 275.264 0.183 0 40 CCAB COC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(CC(C)C)C(=O)[C@H]13)O2 4044146 OMGBOXKFVDXULF-NJBDSQKTSA-N 265.309 0.597 0 40 CCAB biogenic CCOc1cccc(/C=N/NC(N)=O)c1OCC(=O)O 6965001 XWZROIUIPPOUPU-MKMNVTDBSA-N 281.268 0.551 0 40 CCAB CN(C)C(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2 32918681 ZEWCQDHENAEWJA-UHFFFAOYSA-N 278.264 0.198 0 40 CCAB CCN1C(=O)C[C@H](Nc2ccc(CC(N)=O)cc2)C1=O 103137119 BYMUGBWGSJQUTO-NSHDSACASA-N 275.308 0.274 0 40 CCAB O=C(O)CNC(=O)CNC(=O)c1ccc(Cl)cc1 2752227 UETHUJKPEUVLPD-UHFFFAOYSA-N 270.672 0.271 0 40 CCAB CC1CCN([C@H](CNC(=O)Cn2cnnn2)C(C)C)CC1 41945628 KHCMNSQHVDOSTD-CYBMUJFWSA-N 294.403 0.546 0 40 CCAB Cc1nn(C)c2cnn(CCNC(=O)[C@H]3CCCO3)c12 57279804 GAYCPNKMJWVBKN-LLVKDONJSA-N 277.328 0.373 0 40 CCAB Cc1c(Cl)c(C(=O)N2CCN(C)CC2)nn1C 54969020 VAGAMMHJVFFVDO-UHFFFAOYSA-N 256.737 0.770 0 40 CCAB COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)nn1 101257829 MSHNXRAUPZEPFG-RJVLYZLMSA-N 271.276 0.797 0 40 CCAB C[C@]1(C(=O)NC(=S)Nn2cnnc2)CC1(Cl)Cl 3257369 NVVCAKVKVFQZHT-SSDOTTSWSA-N 294.167 0.807 0 40 CCAB C[C@H]1COCCN1S(=O)(=O)N1CCCCCC1 44914381 QZNZHYVHUVZNFL-NSHDSACASA-N 262.375 0.828 0 40 CCAB C[C@H](OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(N)=O 10595148 WDZVXEVDPFMJPU-LURJTMIESA-N 292.213 0.284 0 40 CCAB CCS(=O)(=O)N1CCC[C@@H]1C(=O)NCC(F)(F)F 69190758 BTEXYLHSPIRBRP-SSDOTTSWSA-N 288.291 0.479 0 40 CCAB O=C(NCCc1nnc2n1CCCCC2)[C@@H]1CCCO1 48421696 YMBIARRHRZZTRF-NSHDSACASA-N 278.356 0.842 0 40 CCAB CCOCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 48833547 KCPWFFXCURNULI-UHFFFAOYSA-N 286.719 0.124 0 40 CCAB CC(=O)N1CCC(NC(=O)NC[C@H]2CCCOC2)CC1 49267449 YOPCIEVQQJCWIB-GFCCVEGCSA-N 283.372 0.723 0 40 CCAB CC(C)[C@@H](C)NC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21 14076716 XNPVVYVLUSPDLF-SNVBAGLBSA-N 289.335 0.851 0 40 CCAB C[C@@]1(NS(=O)(=O)c2ccccc2)CCS(=O)(=O)C1 4559412 PIVTVNPQVPYYKT-LLVKDONJSA-N 289.378 0.542 0 40 CCAB COc1ccc(CNC(=O)COCC(=O)O)cc1 4704315 PIGLKBHLEAAAHG-UHFFFAOYSA-N 253.254 0.413 0 40 CCAB O=S(=O)(Cc1ccccc1)C[C@H](O)Cn1cccn1 67738229 ZSEYMPIBRYELHI-CYBMUJFWSA-N 280.349 0.859 0 40 CCAB Cc1n[nH]c(SCC(=O)NC(=O)NC(C)C)n1 8762424 VYYVGXZWTIZHOP-UHFFFAOYSA-N 257.319 0.439 0 40 CCAB CN(C[C@H]1CCCC[C@H]1O)C(=O)NCc1ncn(C)n1 97049602 GTGYJJNWCRLGRK-GHMZBOCLSA-N 281.360 0.508 0 40 CCAB C[C@H]1CN(S(N)(=O)=O)C[C@H](c2ccsc2)O1 96469323 MWHFUBVLVBMLFY-IONNQARKSA-N 262.356 0.713 0 40 CCAB Cc1nc([C@H]2CCCN2CCCS(N)(=O)=O)no1 72273960 PQFXOVXQNRMMAK-SECBINFHSA-N 274.346 0.194 0 40 CCAB COc1ccc(CC(=O)NC2(c3nnn[nH]3)CCC2)cc1 95191681 OMKZCNRQFBDLCX-UHFFFAOYSA-N 287.323 0.946 0 40 CCAB COc1cccc(CCCN2C[C@H](O)C[C@@H]2C(N)=O)c1 95401501 LRRWUOCCPKTEIU-TZMCWYRMSA-N 278.352 0.548 0 40 CCAB Cc1ccc(C(=O)NC[C@H]2CCCOC2)c(=O)[nH]1 75120754 SKOSJVNSQYCKEI-SNVBAGLBSA-N 250.298 0.840 0 40 CCAB O=C(O)c1nc(N2CCNCC2)ncc1Br 26439227 LKVCYLKGXBCTMZ-UHFFFAOYSA-N 287.117 0.347 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)C1(CO)CO 218352666 YRFBEMPLNZGVMM-QWRGUYRKSA-N 290.768 0.821 0 40 CCAB COCCNS(=O)(=O)c1ccc2c(c1)CCN2 34955547 BVRYIPYELNEPSN-UHFFFAOYSA-N 256.327 0.579 0 40 CCAB COC(=O)CN1C(=O)/C(=C/c2ccc(C)o2)NC1=S 409217598 QLYMYNBHNHLKRM-UITAMQMPSA-N 280.305 0.819 0 40 CCAB NCCNC(=O)COc1ccn(Cc2ccccc2)n1 218799072 NMXOGZAJKZUDJN-UHFFFAOYSA-N 274.324 0.385 0 40 CCAB Cn1nc(N)c(I)c1C(=O)O 72339459 JIEYUIMEWSRVFE-UHFFFAOYSA-N 267.026 0.305 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 218540173 URMSPROJNFYYJP-FRRDWIJNSA-N 268.382 0.416 0 40 CCAB O=C(O)c1ccc2c(c1)nc1n2CCS(=O)(=O)C1 211788984 AJPLHFZYGVMQSQ-UHFFFAOYSA-N 266.278 0.663 0 40 CCAB COCCCNC(=O)c1cc(NC(=O)C(C)C)n(C)n1 46089041 UFIXLLMIVWUIPS-UHFFFAOYSA-N 282.344 0.781 0 40 CCAB CC(=O)N1CCN(Cc2csnn2)C(C)(C)C1 97376932 QOCYZUPPXVTLGQ-UHFFFAOYSA-N 254.359 0.981 0 40 CCAB CN(C)C(=O)N1CC[C@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2C1 96056281 FGIOUIYYURZIFI-RWMBFGLXSA-N 295.383 0.531 0 40 CCAB C[C@@H](C(=O)Nc1ccn(C)n1)n1nnc2ccccc2c1=O 95476895 ZDRCZBVSMLJJDD-VIFPVBQESA-N 298.306 0.725 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCC1CC1 96057900 TWSXPHYOSSQDDV-YNEHKIRRSA-N 289.397 0.995 0 40 CCAB O=C(NCCc1ncn[nH]1)c1noc2c1CCCC2 96449800 LRIIHZIRXQSTFV-UHFFFAOYSA-N 261.285 0.644 0 40 CCAB O=C1[C@H](N2C(=O)[C@@H]3CCCN3C2=O)CCN1C1CC1 242001132 VDDDVWRHUKVIHH-VHSXEESVSA-N 263.297 0.176 0 40 CCAB CC(=O)N1CCN(CC(=O)O)C[C@@H]1c1ccccc1 257312157 UMSBBEGMRJXAOC-CYBMUJFWSA-N 262.309 0.976 0 40 CCAB O=C(Cn1cc(Cl)cn1)N1CC[C@@]2(CCCO2)C(=O)C1 585288638 GCCAOKIDCQASMS-ZDUSSCGKSA-N 297.742 0.887 0 40 CCAB Cc1ccccc1C(=O)NC1CCN(S(N)(=O)=O)CC1 44935180 CADZRFQJDRUZRG-UHFFFAOYSA-N 297.380 0.393 0 40 CCAB CC[C@H]1CN(C(=O)NCCc2cnn(C)c2)CCO1 69455567 BNXFUTAWGZLTAH-LBPRGKRZSA-N 266.345 0.783 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2cccnc2OC)CC1 69919167 VTMJJVJWZXXQIK-GFCCVEGCSA-N 293.367 0.619 0 40 CCAB COc1ccnc(N2CCN(c3cc(C)ncn3)CC2)n1 301263077 SPUCETMUJYNPRY-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB O=C(Nc1cnn(Cc2ccccc2)c1)[C@@H]1C[C@@H](O)CN1 37770096 HKFSKMAHYYEBKX-KGLIPLIRSA-N 286.335 0.593 0 40 CCAB CN1N=C(C(=O)NCc2ccc(C(=O)O)o2)CCC1=O 94554590 IGGCPAGCWXCEGG-UHFFFAOYSA-N 279.252 0.202 0 40 CCAB C[C@H](C[S@@](C)=O)N(C)CC(=O)NCc1ccco1 96012881 UBVCYWYSZGVLMV-MGNBDDOMSA-N 272.370 0.595 0 40 CCAB COC(=N)NS(=O)(=O)c1ccccc1C(=O)O 5582515 YESRUIZOBYLZQA-UHFFFAOYSA-N 258.255 0.244 0 40 CCAB C[C@@H](NC(=O)c1ccco1)C(=O)NC1=NCCS1 16807974 QVXHWQLUANFUTM-SSDOTTSWSA-N 267.310 0.617 0 40 CCAB Cc1noc(C)c1C(=O)NC[C@@H](O)Cn1ccccc1=O 206889946 KYKALNUUGJVVKI-LLVKDONJSA-N 291.307 0.244 0 40 CCAB COc1ncccc1C(=O)N1CC(Cn2ccnn2)C1 1775985865 DTEQULDWOMTQNH-UHFFFAOYSA-N 273.296 0.454 0 40 CCAB CC(=O)N1CCN(C[C@H](O)COc2ccccc2F)CC1 40459215 KZDWHIBJFIIIBS-ZDUSSCGKSA-N 296.342 0.730 0 40 CCAB CN1C[C@]2(CCN(C(=O)c3cccnc3)C2)COCC1=O 2037984122 RESAYIUCOXUXLM-HNNXBMFYSA-N 289.335 0.403 0 40 CCAB Cn1cccc1[C@H](O)CCNC(=O)C(=O)NC1CCCC1 217945965 NTHYZGJCCXFOCL-CYBMUJFWSA-N 293.367 0.624 0 40 CCAB O=c1ccc(-c2ccco2)nn1CC1(O)CCNCC1 19342544 PNPZTHJYRNEUQB-UHFFFAOYSA-N 275.308 0.618 0 40 CCAB O=C1NCCCC[C@H]1Sc1nnnn1C[C@@H]1CCCO1 11468739 NTXQCJQOFDPOKP-VHSXEESVSA-N 297.384 0.613 0 40 CCAB C/C=C/C(=O)OCCOc1ccc(S(N)(=O)=O)cc1 7953882 AQYOZFYUKCSOOP-NSCUHMNNSA-N 285.321 0.832 0 40 CCAB CN1CCO[C@H](C(=O)N2CCN(C)c3ccccc32)C1 81386945 QMVXKIRUCJLWLD-AWEZNQCLSA-N 275.352 0.800 0 40 CCAB COc1cc(C(=O)CO)cc(OC)c1OC(C)=O 1704820 MCDLJYCROCMVNF-UHFFFAOYSA-N 254.238 0.804 0 40 CCAB CCOC(=O)C(=O)Nc1ccc(C(=O)OCC)o1 1705035 ISWVRVIZEWXYQA-UHFFFAOYSA-N 255.226 0.958 0 40 CCAB COc1cccc2c(=O)n(Cc3nc(C)cc(=O)[nH]3)cnc12 32587142 HMODPSJLWYCJQD-UHFFFAOYSA-N 298.302 0.845 0 40 CCAB CCn1nc(C)c2c1cnn2CCNS(C)(=O)=O 57279731 NLBJCGLKYJFVPE-UHFFFAOYSA-N 271.346 0.110 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@H]1S(=O)(=O)CC 104161461 UHNHANNQNZRUJU-AATLWQCWSA-N 282.383 0.154 0 40 CCAB CC(C)NC(=O)CNC(=O)c1nc(-c2ccncc2)no1 12322253 RJWHIHYDLGIXIS-UHFFFAOYSA-N 289.295 0.386 0 40 CCAB CN1CCC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O 1410330 GAHOJARRTJDDDU-LLVKDONJSA-N 258.277 0.903 0 40 CCAB CC[C@@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(C)=O)C1=O 57531249 MRHJYCVVFDVKCL-QPUJVOFHSA-N 270.285 0.228 0 40 CCAB Cc1cc(CN(C)C(=O)N[C@@H](C)CN2CCOCC2)no1 44969837 YRLUDBSMDQTKGJ-NSHDSACASA-N 296.371 0.845 0 40 CCAB Cc1ccoc1C(=O)NC1CCN([C@H](C)C(N)=O)CC1 58304773 NUTQTZPSOTXOFP-SNVBAGLBSA-N 279.340 0.656 0 40 CCAB O=C1CN(CCC(=O)Nc2ccc(F)c(F)c2)CCN1 28852332 SQRILHJMKFRDGQ-UHFFFAOYSA-N 283.278 0.725 0 40 CCAB O=C1C[C@H](C(=O)Nc2ccc(F)cc2)n2cnnc2N1 13132441 FNGQNNGYIPLXKO-SECBINFHSA-N 275.243 0.939 0 40 CCAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N)cc2)C1 3888913 BAOLKNAVYGHZBM-SNVBAGLBSA-N 298.364 0.843 0 40 CCAB CON(C)C(=O)c1ccc(CN2C(=O)CCC2=O)cc1 69350908 ZQBJAGCLFQMRRR-UHFFFAOYSA-N 276.292 0.969 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)N[C@@H](C)c1ccccc1 4682263 NIGFWPNPJZTESU-JQWIXIFHSA-N 264.325 0.751 0 40 CCAB CC1CCC(NC(=O)[C@H](C)NC[C@H]2CN(C)CCO2)CC1 69565065 UXWMHRVGOWBWCO-SHWKFHJASA-N 297.443 0.990 0 40 CCAB CCOCCN1CCN(CCn2cncn2)C[C@@H]1C 69950702 OIHXLKGSMKBLBF-ZDUSSCGKSA-N 267.377 0.321 0 40 CCAB CC(C)NC(=O)NC[C@@H]1CCN(Cc2cnc(N)nc2)C1 67982614 VSNJWUZDFZEIBA-NSHDSACASA-N 292.387 0.588 0 40 CCAB O=C1CN(C(=O)CN2CCC[C@@H](O)C2)c2ccccc2N1 68517121 VHZQJPNLSUJUIX-LLVKDONJSA-N 289.335 0.428 0 40 CCAB CC(C)(C)CCN1CCN([C@@H]2CCNC2=O)CC1 84169800 GEYDMLPQHFLYEM-GFCCVEGCSA-N 253.390 0.929 0 40 CCAB CCOC[C@@H](O)CN1CCC[C@@H]1c1noc(C)n1 75611653 SYQZLRZNDKUTAE-WDEREUQCSA-N 255.318 0.912 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)c3cscn3)CCO2)n1 76045731 CDPLVAORNMSCAY-SECBINFHSA-N 279.325 0.783 0 40 CCAB CCCCCS(=O)(=O)NC[C@@H]1CN2CCN1CC2 95939999 MWYIKLRAWOLKKP-GFCCVEGCSA-N 275.418 0.096 0 40 CCAB C[C@@H](C(=O)N(C)c1ccccc1)S(=O)(=O)c1nc[nH]n1 86169667 LVIIFDNSNGZJNC-VIFPVBQESA-N 294.336 0.630 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2CC2(CO)CO)cc1 217990843 DHTSKXZBOGDXAD-LLVKDONJSA-N 256.323 0.512 0 40 CCAB NC(=O)[C@H]1CN(Cn2ccc(-c3ccccc3)n2)CCO1 78772484 ZLTHWMGXPHPIJN-CQSZACIVSA-N 286.335 0.694 0 40 CCAB Cc1nc(NCC[S@@](C)=O)cc([C@H]2CN(C)CCO2)n1 72387890 LOBQMOHBCZJJSJ-ODXCJYRJSA-N 298.412 0.579 0 40 CCAB Cc1csc(NC(=O)CSC[C@@H](N)C(=O)O)n1 35296303 PDKKASBQZCCNFS-ZCFIWIBFSA-N 275.355 0.535 0 40 CCAB O=C(Cn1nc(-c2cccnc2)oc1=O)N1CCCCC1 72373552 AZLZBVBUPZNPBM-UHFFFAOYSA-N 288.307 0.911 0 40 CCAB C[C@H](OCc1ccccc1)C(=O)N1CCO[C@@H](C(=O)O)C1 43701302 LOIBFQMJPNYNBN-WCQYABFASA-N 293.319 0.904 0 40 CCAB CC(C)NC(=O)C1CCN(C(=O)c2cnccn2)CC1 223216466 YXHGYSNYZITMJG-UHFFFAOYSA-N 276.340 0.853 0 40 CCAB O=C(CC1CC1)NCc1nc(-c2ccc[nH]c2=O)no1 225804339 LELNDYFWZVWGMN-UHFFFAOYSA-N 274.280 0.841 0 40 CCAB COCC(=O)Nc1nnc(SCC(=O)OC)s1 224335241 FBATYJLOBDGEAV-UHFFFAOYSA-N 277.327 0.388 0 40 CCAB Fc1cnc(NC[C@@H]2CO[C@@]3(CNCCOC3)C2)nc1 96240582 UKEIDCHBDSGIIJ-ZWNOBZJWSA-N 282.319 0.423 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)CN 242538943 JIXGMOXYSCHMHC-IJLUTSLNSA-N 254.355 0.243 0 40 CCAB Nc1nccnc1[C@@H]1CN(C(=O)CN2CCCC2)CCO1 257331152 XRPOMYZLZXGFBM-NSHDSACASA-N 291.355 0.055 0 40 CCAB Cc1n[nH]cc1CN1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 257213490 CHUFHRIGDGJPBC-KBPBESRZSA-N 294.399 0.816 0 40 CCAB Cc1c[nH]c([C@H]2CCN(S(=O)(=O)N3CCCC3)C2)n1 257306020 SSNGXFKVYZBCSB-NSHDSACASA-N 284.385 0.848 0 40 CCAB CC(=O)N1CCN(c2ccc(N)cc2S(C)(=O)=O)CC1 642887213 ZAYFKAPEYFFRTH-UHFFFAOYSA-N 297.380 0.341 0 40 CCAB Cn1nc(-c2cnccn2)cc1CNC(=O)[C@H]1CCOC1 390827071 SXRONOWHALMUDB-JTQLQIEISA-N 287.323 0.530 0 40 CCAB Cc1cc(C(=O)N(CC(C)C)[C@@H]2COC[C@@H](O)[C@H]2O)on1 585287327 XSZAAJREUIRYLJ-WZRBSPASSA-N 298.339 0.202 0 40 CCAB CCN(CC)CCNC(=O)c1cc(N)nn1CC 685936608 KQOXWJOEACZCBY-UHFFFAOYSA-N 253.350 0.557 0 40 CCAB CNC(=O)C1CCN(C(=O)c2c(C)nn(C)c2Cl)CC1 43727397 UMFNETMARFAORR-UHFFFAOYSA-N 298.774 0.980 0 40 CCAB COCCNC(=O)CNC(=O)OCc1ccccc1 49412385 FQHNWRMTZFPFBD-UHFFFAOYSA-N 266.297 0.675 0 40 CCAB CC(=O)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 57218733 OXYRAWQEFLAYQF-UHFFFAOYSA-N 291.350 0.615 0 40 CCAB in-vitro COCCCNC(=O)CN(C)Cc1nnsc1Cl 53142350 FFZNEFNRDTYZMD-UHFFFAOYSA-N 292.792 0.776 0 40 CCAB COC(=O)C[C@@H]1CCC2(OCCO2)[C@]1(C)C(=O)OC 5809882 PHRYXGMMIMYDCT-CABZTGNLSA-N 272.297 0.882 0 40 CCAB COc1cccc(C(=O)N2CC[C@H](S(C)(=O)=O)C2)c1 96098052 BKLDDGPWSMHVOI-LBPRGKRZSA-N 283.349 0.954 0 40 CCAB NC(=O)NC(=O)CN1CCC[C@H]1C[C@@H](O)c1cccs1 75105955 LQALPMOZFNUFOT-VHSXEESVSA-N 297.380 0.831 0 40 CCAB O=C1O[C@]2(O)c3ccccc3C(=O)N2N2CCC[C@H]12 5015068 NMDDAIMQDGFEGR-ZWNOBZJWSA-N 260.249 0.181 0 40 CCAB CCCOc1ccc(Oc2nc(N)nc(N(C)C)n2)nn1 5051216 DKTLPMWCENEDQT-UHFFFAOYSA-N 291.315 0.891 0 40 CCAB O=C(Cn1nnc2ccccc21)N1CC[C@H](n2ccnn2)C1 206931840 MRALYVBVCLPZFF-NSHDSACASA-N 297.322 0.496 0 40 CCAB CCOC(=O)CSc1nnc2[nH]c(=O)c(C)c(C)n12 4250439 JTYGCXFUROQECG-UHFFFAOYSA-N 282.325 0.690 0 40 CCAB COc1nn(C)cc1C(=O)N1CC(Oc2cccnc2)C1 238943639 WFNSQPOPJIOENG-UHFFFAOYSA-N 288.307 0.727 0 40 CCAB C[C@@H](C(=O)O)N1CCN(c2cncc(F)c2)CC1 261911289 YHTHNJJAIYZZEO-VIFPVBQESA-N 253.277 0.816 0 40 CCAB CCCC[C@H](C(N)=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100088951 WTSQKRDNWNFDJU-SVNGYHJRSA-N 276.336 0.838 0 40 CCAB CN(C)[C@H]1COC2(CCN(C(=O)c3csnn3)CC2)C1 1614940575 QOINQTHFRPGUMT-SNVBAGLBSA-N 296.396 0.863 0 40 CCAB COc1cc(C(=O)N2C[C@@H]3OCCN(C(C)C)[C@@H]3C2)on1 1565550224 UZJXMHNKXYUUEI-PWSUYJOCSA-N 295.339 0.617 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@H]21 1565550078 OSDOMJKRPMNDOT-CHWSQXEVSA-N 263.341 0.948 0 40 CCAB CN1CC[C@]2(CCCN(C[C@H]3CCOC3)C2)C1=O 107229100 OZNKCNZQCMYUPM-OCCSQVGLSA-N 252.358 0.967 0 40 CCAB O=C(O)c1cn(C[C@H]2COc3ccccc3O2)nn1 50213195 SHFPZSDMEQUBMU-QMMMGPOBSA-N 261.237 0.816 0 40 CCAB O=C(Nc1cnc(-c2ccccc2)nc1)[C@@H]1C[C@H](O)CN1 37031489 NLNMDTBDAYBAPS-STQMWFEESA-N 284.319 0.805 0 40 CCAB CCn1nnnc1SCC(=O)NC1CCCC1 1357419 FYTIGBUIMRVESQ-UHFFFAOYSA-N 255.347 0.844 0 40 CCAB CCOC(=O)C(CCC1OCCO1)C(=O)OCC 1843138 DFBVCSDWHKANKQ-UHFFFAOYSA-N 260.286 0.882 0 40 CCAB NC(=O)c1nc2cc(F)c(N3CCOCC3)cc2nc1N 4761081 LKLYPTQPVRLZEO-UHFFFAOYSA-N 291.286 0.287 0 40 CCAB FC(F)(c1nnn[nH]1)C(F)(F)C(F)(F)c1nnn[nH]1 4803477 DUELWIDWINEDJX-UHFFFAOYSA-N 288.115 0.232 0 40 CCAB Cc1ccc(S(=O)(=O)NCCOCCO)cc1 6814767 RDZIPBOUVGLFJS-UHFFFAOYSA-N 259.327 0.282 0 40 CCAB COCCCNC(=O)C(=O)NCc1ccc(F)cc1 9912064 STOQTPXMXYVAGJ-UHFFFAOYSA-N 268.288 0.595 0 40 CCAB CS(=O)(=O)CCCNC(=O)CCc1ccccc1O 47696439 WKDYEFZXRSXCQW-UHFFFAOYSA-N 285.365 0.876 0 40 CCAB NC(=O)C1CCN(C[C@H](O)COCc2ccccc2)CC1 23387094 KMJIEGAWAVMXSC-HNNXBMFYSA-N 292.379 0.761 0 40 CCAB O=C(O)CCN1C(=O)c2ccc(C(=O)O)cc2C1=O 3111347 IKCZSJMNPSDPNT-UHFFFAOYSA-N 263.205 0.456 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H]2CN(C)C[C@@H]2C)cc1 107142680 HIYKZRVWISFJLU-GXFFZTMASA-N 284.381 0.924 0 40 CCAB C[C@H](c1ccccn1)N(C)S(=O)(=O)N1CCOCC1 68346964 CSHILQCAHJSFHR-LLVKDONJSA-N 285.369 0.651 0 40 CCAB COC(=O)[C@@H](NC(=O)c1cnn(C)c1C)C(C)C 35219383 QPQWOONJAXTQKQ-JTQLQIEISA-N 253.302 0.656 0 40 CCAB CCOc1ccc(S(=O)(=O)NCCC(=O)O)cc1 3308334 KWJIEQMATLWFQD-UHFFFAOYSA-N 273.310 0.838 0 40 CCAB O=Cc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1 3371710 QPJOUJARXIKEKL-UHFFFAOYSA-N 277.276 0.515 0 40 CCAB CC(=O)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 44906931 PRGXTDVJZKIJLS-UHFFFAOYSA-N 289.401 0.271 0 40 CCAB CC(C)CCS(=O)(=O)N[C@@H](C)C(=O)N1CCCC1 58355972 SZROYPODKDMOKF-NSHDSACASA-N 276.402 0.963 0 40 CCAB C[C@H]1C(=O)NCCN1CC(=O)NCc1ccc(Cl)cc1 58343362 NSFBSOHBUGUTGN-JTQLQIEISA-N 295.770 0.777 0 40 CCAB C[C@@H](NC(N)=O)C(=O)N1CCc2ccc(F)cc21 59006891 VQBWRCQETZTMRZ-SSDOTTSWSA-N 251.261 0.772 0 40 CCAB Cn1c(SCC(=O)NCc2ccccc2)n[nH]c1=O 69330322 SRJZSNASJJFZQY-UHFFFAOYSA-N 278.337 0.517 0 40 CCAB C[C@@H]1CN(c2cc(N3CCNCC3)ncn2)C[C@@H](C)O1 38478082 ZQOCAEVYYFOPHX-VXGBXAGGSA-N 277.372 0.500 0 40 CCAB O=c1nc(Nc2ccc(N3CCOCC3)cc2)cn[nH]1 5183635 OUWOYGDWWFJWDI-UHFFFAOYSA-N 273.296 0.745 0 40 CCAB COC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)OC(C)(C)C 65621072 YGTGUTPHOBOKQF-QMMMGPOBSA-N 288.344 0.967 0 40 CCAB Nc1cccc(-c2n[nH]c(CCN3CCOCC3)n2)c1 62719532 PSZLWZXTMOQKQQ-UHFFFAOYSA-N 273.340 0.929 0 40 CCAB CN(CCNC(=O)c1nc2ccccc2[nH]1)S(C)(=O)=O 67741045 KTMFBRGJIGKQNV-UHFFFAOYSA-N 296.352 0.184 0 40 CCAB Cc1nc2ccccc2n1Cc1nnc(S)n1N 8915001 HDJURFWPZQJZGN-UHFFFAOYSA-N 260.326 0.987 0 40 CCAB O=C(O)[C@@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1 9319763 DPVNNSBJAQRXLF-SSDOTTSWSA-N 296.226 0.820 0 40 CCAB Cc1cccc(N2CCC(NS(N)(=O)=O)CC2)n1 96408703 JIEYNNSEXGXWDF-UHFFFAOYSA-N 270.358 0.152 0 40 CCAB C[C@@H]1CN(C(=O)NCc2nnc3n2CCC3)C[C@@H](C)O1 89930270 HKFIATKXEKRIBA-NXEZZACHSA-N 279.344 0.543 0 40 CCAB O=C([C@H]1COCCO1)N1CCC[C@H](c2ccn[nH]2)C1 72283049 PXVORBBPWXCUQT-CMPLNLGQSA-N 265.313 0.531 0 40 CCAB CCCS(=O)(=O)CC(=O)N1CCC[C@@H](c2ccn[nH]2)C1 72282877 ZQNOYSHUWMBDJQ-LLVKDONJSA-N 299.396 0.941 0 40 CCAB c1ccc(Cn2nnnc2CN2CCn3ccnc3C2)cc1 97201294 NVFOZQLMEFSSPJ-UHFFFAOYSA-N 295.350 0.934 0 40 CCAB C[C@H]1CCc2ccccc2N1CCC(=O)NC(CO)CO 97374773 AWSAYIKECOTDSE-LBPRGKRZSA-N 292.379 0.687 0 40 CCAB COCCN1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 84714526 MSQOQGLPKDXZQD-JSGCOSHPSA-N 269.389 0.117 0 40 CCAB Cc1cc(C)n(-c2cncc(N3CC[C@H](O)C3)n2)n1 78869068 JDRQXRCCUSYRED-NSHDSACASA-N 259.313 0.850 0 40 CCAB O=c1ccnc2sc(N3CCN(CC4CC4)CC3)nn12 95951847 NVSKXDIAURLDSE-UHFFFAOYSA-N 291.380 0.683 0 40 CCAB CC[C@H](NC(=O)N1CCO[C@@H](C(N)=O)C1)c1ccncc1 74439700 OQSYLVXAKPRTSF-NWDGAFQWSA-N 292.339 0.428 0 40 CCAB COc1ncnc(N)c1CNCCCc1nc(C)no1 89721114 IEZQIQAFIVGVJW-UHFFFAOYSA-N 278.316 0.481 0 40 CCAB NS(=O)(=O)c1cncc(Cl)c1N1CCCC1 72210707 DWFKQGLKARVFDD-UHFFFAOYSA-N 261.734 0.983 0 40 CCAB Cc1nc(CN2CCC[C@H]2c2[nH]ncc2C(N)=O)no1 72388594 SZFSAQOYIYRVAD-VIFPVBQESA-N 276.300 0.537 0 40 CCAB COC[C@H]1CN(S(=O)(=O)C2CC2)Cc2nccn2C1 96059107 RJHJCESXHGNLFQ-SNVBAGLBSA-N 285.369 0.454 0 40 CCAB NNc1nncc(CS(=O)(=O)c2ccccc2)n1 82317323 DEKBZFOMBFNWKR-UHFFFAOYSA-N 265.298 0.131 0 40 CCAB CS(=O)(=O)[C@H](CO)C(=O)c1cccc(Cl)c1 96518745 NWIKBGSCZZAITN-SECBINFHSA-N 262.714 0.928 0 40 CCAB CCCCCNC(=O)CN(C)C[C@@H]1CCS(=O)(=O)C1 96420076 IVBPQNJIKHYXMQ-LBPRGKRZSA-N 290.429 0.659 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccccc1C 96522008 DZTVACCYARMRTN-VXGBXAGGSA-N 258.339 0.824 0 40 CCAB O=C(Nc1cccnc1)C1=NO[C@]2(CCCNC2)C1 96224978 IFJWHCJSZJOSMG-CYBMUJFWSA-N 260.297 0.919 0 40 CCAB CC(C)[C@H](NCc1cnn(C)c1)C(=O)N1CCOCC1 96460032 ZIAOYVFEJZJZRB-ZDUSSCGKSA-N 280.372 0.393 0 40 CCAB O=C(c1cc(O)nc(O)n1)N1CCCC[C@@H]1c1ccn[nH]1 257285861 PJEZCGYWGGWGBY-SNVBAGLBSA-N 289.295 0.978 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)C2CCCC2)C1 257292686 QMOMELIVIUUFPZ-CYBMUJFWSA-N 295.383 0.230 0 40 CCAB CN(C(=O)c1cnn(C)c1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 257315910 VDFQEFBTJBAOBH-JHJVBQTASA-N 289.339 0.453 0 40 CCAB CC(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O 575613207 QDRJEZMREZZWKX-UHFFFAOYSA-N 287.316 0.463 0 40 CCAB CN(C)C(=O)Cn1cc(C(=O)N2CCCC2(C)C)nn1 75127201 BDGNWIPFDMMILK-UHFFFAOYSA-N 279.344 0.381 0 40 CCAB COC(=O)[C@@H]1CC[C@H](N)CN1C(=O)OC(C)(C)C 96028306 VSYXYJDOKAFLDT-IUCAKERBSA-N 258.318 0.886 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)Cc1cc(C)ccc1C 211385888 GKMZFLQQQQHGDE-UONOGXRCSA-N 262.353 0.949 0 40 CCAB NC(=O)[C@]1(F)CCN(c2nccc(C(F)(F)F)n2)C1 1888834416 ZCVQIQFDPUQZNA-VIFPVBQESA-N 278.209 0.899 0 40 CCAB O=C([C@H]1CCOC1)N1CC[C@](O)(C(F)(F)F)C1 310189859 XNGHYEBJMGZNDT-IONNQARKSA-N 253.220 0.549 0 40 CCAB CNC(=O)c1nnn2c1[nH]c(=O)c1c(C)c(C)sc12 19810756 NFOKYWOCHCSXFV-UHFFFAOYSA-N 277.309 0.609 0 40 CCAB COc1ncccc1C(=O)N1CC[C@H](n2ccnn2)C1 206929950 WGDJBEKZRVQBRF-JTQLQIEISA-N 273.296 0.769 0 40 CCAB Cc1cc(C)n(C[C@H](C)C(=O)N2CCS(=O)(=O)CC2)n1 19573584 OLSCEOJABUTTEM-JTQLQIEISA-N 299.396 0.393 0 40 CCAB COc1ccc(N2C[C@@H](CN)OC2=O)cc1OC 19669153 INBYGFFDFKOKES-SECBINFHSA-N 252.270 0.988 0 40 CCAB O=C(CNC(=O)c1ccccc1F)O[C@H]1CCOC1=O 2658755 AJQOZKFHPZRLMQ-JTQLQIEISA-N 281.239 0.414 0 40 CCAB NC(=O)C1CCN(Cc2nc(N)c3ccccc3n2)CC1 22010374 ADCAGEFZKYWGHT-UHFFFAOYSA-N 285.351 0.909 0 40 CCAB CCCCOC[C@H](O)CN1CCN(C(=O)OCC)CC1 23118566 BJNKNDWFUQFBPI-CYBMUJFWSA-N 288.388 0.938 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)c2ccncc2)CC1 24776789 ISFFLKVMRYCLGG-UHFFFAOYSA-N 283.353 0.189 0 40 CCAB CN1C[C@H]2CN(Cc3nccs3)CC[C@@H]2OCC1=O 2037980638 CHOGPAVXIIVAGY-QWRGUYRKSA-N 281.381 0.822 0 40 CCAB CC(C)C(=O)N1CCC2(CN(C(=O)c3cc[nH]n3)C2)C1 1018813290 MKLWRRYITHPDNZ-UHFFFAOYSA-N 276.340 0.740 0 40 CCAB CCOCCOCn1c(C)c(N2CCCC2)c(=O)[nH]c1=O 4718098 XWCHARCTDFEOQA-UHFFFAOYSA-N 297.355 0.456 0 40 CCAB Cc1nc(NC(=O)CCn2cnnn2)sc1C 4751269 RBBLRHDOOVKAEI-UHFFFAOYSA-N 252.303 0.775 0 40 CCAB CSc1nnc(NC(=O)CN(C)S(C)(=O)=O)s1 48984814 BOIGJEATTINTPT-UHFFFAOYSA-N 296.399 0.090 0 40 CCAB COCCNC(=O)NCc1ccnc(-c2cnn(C)c2)c1 575618143 JHIYSNIFUGCNTI-UHFFFAOYSA-N 289.339 0.928 0 40 CCAB COc1cccc(C(=O)NCCNC(=O)[C@H]2CCCO2)c1 30806935 IQOCQYOKBXTZMY-CYBMUJFWSA-N 292.335 0.720 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)N(C)Cc1cccc(F)c1 16419668 VZHBKYZFXSOVFW-UHFFFAOYSA-N 295.358 0.980 0 40 CCAB COc1nc(C)cc(C)c1CNC(=O)[C@@H]1CN(C)CCO1 81337419 UOHKYDGMYGMKMK-ZDUSSCGKSA-N 293.367 0.654 0 40 CCAB C[C@@H](NC(=O)CN(C)S(C)(=O)=O)c1cccnc1 46041753 DSGKTUPVDIJUQX-SECBINFHSA-N 271.342 0.150 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@@H](C)n2cncn2)c(=O)[nH]1 29759249 WRCOFMNLJCTHQY-SNVBAGLBSA-N 275.312 0.461 0 40 CCAB CC(C)(C)OC(=O)N1CCOC[C@@]2(C[C@H](CN)CO2)C1 91303307 VAUTUPYFRABMRW-BXUZGUMPSA-N 286.372 0.988 0 40 CCAB in-vitro C[C@@]1(NC(=O)Cc2ccccc2)CCS(=O)(=O)C1 32667731 JEFBBVKKAWTKIS-CYBMUJFWSA-N 267.350 0.923 0 40 CCAB C/C(O)=C(/C(=O)NC[C@@H]1CCCO1)C1=NCCCN1 103594060 OUIRSSHJJLTXQX-RGAIUGGKSA-N 267.329 0.505 0 40 CCAB CCCOC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 103271193 OYHZXNVSFNEBBB-FSZOTQKASA-N 265.309 0.971 0 40 CCAB C[C@H](NCCCS(C)(=O)=O)[C@@H](C)n1cccn1 70008447 QXIPBQJOAPMWAQ-WDEREUQCSA-N 259.375 0.857 0 40 CCAB CCOC(=O)N(C)CC(=O)N1C[C@H](C)O[C@H](C)C1 47704927 ZZCAEOWXSXQMGG-AOOOYVTPSA-N 258.318 0.711 0 40 CCAB CCCc1nc(C)c(C(=O)N2CCNC(=O)C2)s1 43004905 FRPGVSPOEQBRLR-UHFFFAOYSA-N 267.354 0.976 0 40 CCAB c1cncc(CN2CCN(c3ccc4nnnn4n3)CC2)c1 12534792 YRXTZRSQPHOEQM-UHFFFAOYSA-N 296.338 0.237 0 40 CCAB CC(=O)N1CCN(C(=O)CCCNC(=O)C(C)(C)C)CC1 55529305 NVBHLPIDHRYIKY-UHFFFAOYSA-N 297.399 0.620 0 40 CCAB Cc1noc([C@@H](C)N2CCO[C@@H](CN(C)C)C2)n1 106787275 PGLMWZDDDRTSJM-KOLCDFICSA-N 254.334 0.701 0 40 CCAB O=C(O)CCN1CCN(C(=O)Cc2ccc(F)cc2)CC1 35686991 SIKDKHNYJHPNAW-UHFFFAOYSA-N 294.326 0.987 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1 44891091 NBDPGIQLVHTYQP-CYBMUJFWSA-N 294.376 0.941 0 40 CCAB Cc1cccc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n1 44909987 DTUINYMAWSXDND-NSHDSACASA-N 297.380 0.447 0 40 CCAB CN1CCN(S(=O)(=O)c2ccccc2CN)CC1 22172839 WXMIOOYURPGNME-UHFFFAOYSA-N 269.370 0.081 0 40 CCAB O=C(Cn1ncc(Cl)c(Cl)c1=O)NC1CC1 3464872 XVGWFUMXIVAJKW-UHFFFAOYSA-N 262.096 0.829 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 48707698 UXYFDFIFACOEAI-VIFPVBQESA-N 278.374 0.935 0 40 CCAB in-vitro O=C1CC[C@@H](NC(=O)Cc2ccc(F)cc2)C(=O)N1 82261038 DVUOAMJBJICIMY-SNVBAGLBSA-N 264.256 0.290 0 40 CCAB COC(=O)[C@@H](CCC(N)=O)NCc1ccccc1 64219541 ROKPETSHBXGIOX-LLVKDONJSA-N 250.298 0.583 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)Nc1nccs1 6758779 GGZSVFBAFUZBBF-UHFFFAOYSA-N 287.304 0.887 0 40 CCAB C[C@@H]1CCc2c(sc3[nH]c(=O)c(=O)n(N)c(=N)c23)C1 26895441 LBCYIPKVCLNMRN-RXMQYKEDSA-N 278.337 0.069 0 40 CCAB CCCn1c(SCC(=O)NCC(F)(F)F)n[nH]c1=O 5925071 UZJVSUJHSPKANR-UHFFFAOYSA-N 298.290 0.752 0 40 CCAB NC(=O)[C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12 71328916 JACIUIAJEKEHKA-VPJDZLOFSA-N 289.310 0.943 0 40 CCAB CN1CCN(c2nc(Cl)nc3[nH]cnc23)CC1 9419630 YJKOVSVBPZSSEB-UHFFFAOYSA-N 252.709 0.758 0 40 CCAB Cc1ccnc([C@@H](NS(=O)(=O)N(C)C)C2CC2)n1 97046157 XULRXOOIHGBTRO-JTQLQIEISA-N 270.358 0.632 0 40 CCAB CCO[C@@H]1C[C@H](N(C)C(=O)Cn2cnnn2)C12CCCC2 72293449 JOCQTFIQLPYGGU-NWDGAFQWSA-N 293.371 0.869 0 40 CCAB COc1cc(F)c(C(=O)N[C@@H]2CCNC[C@H]2O)c(F)c1 77459963 PZJQHYTXZJUBHD-GHMZBOCLSA-N 286.278 0.426 0 40 CCAB CCO[C@H]1C[C@@H](O)C12CCN(c1nccn(C)c1=O)CC2 95403271 SYEWJKRGDQARMR-NEPJUHHUSA-N 293.367 0.537 0 40 CCAB CCCS(=O)(=O)N1CCN(C(C)(C)CO)CC1 95459888 FBTSQEOZLWMHFI-UHFFFAOYSA-N 264.391 0.115 0 40 CCAB Cn1ccc(CNC(=O)NCC(=O)NCC2CC2)c1 95995078 YFUXIUGJZJNENT-UHFFFAOYSA-N 264.329 0.351 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCCN(C)C 170387647 UWDCWEATAUTYKN-WDEREUQCSA-N 255.362 0.359 0 40 CCAB O=S1(=O)C[C@H]2O[C@H](C(Cl)(Cl)Cl)N[C@H]2C1 64870394 TWKZIEQBCVJTGH-VPENINKCSA-N 280.560 0.468 0 40 CCAB CS(=O)(=O)Nc1ccc(C(=O)NCCCO)cc1 35114698 WPKWRAKSTSCJJW-UHFFFAOYSA-N 272.326 0.170 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C(=O)O 218628624 FWZNBPRMJSJVHU-UMNHJUIQSA-N 287.312 0.508 0 40 CCAB CCCNC(=O)NC(=O)COc1cc(C)c(C)nn1 78613880 RJHNAHSWQZJNTD-UHFFFAOYSA-N 266.301 0.708 0 40 CCAB OCCN1CCO[C@H](COc2ccc(F)cc2)C1 217487652 RPUJYPZGYNAZRG-ZDUSSCGKSA-N 255.289 0.898 0 40 CCAB CN1CCN(CC(=O)Nc2cccc3nonc23)CC1 32578588 XBZPNCLABICQHY-UHFFFAOYSA-N 275.312 0.409 0 40 CCAB COC[C@@]1(CN)C[C@H]1S(=O)(=O)c1ccccc1 217978469 NWFHAWKLBKPZNX-NEPJUHHUSA-N 255.339 0.824 0 40 CCAB C[C@@H]1CC[C@@H](C(=O)N2CC[S@@](=O)C(C)(C)C2)O1 89922854 CRBPOIBUWJAYPW-KEYDSSBGSA-N 259.371 0.923 0 40 CCAB COc1ccc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3C)nn1 195531907 KMENQKOANDRKLO-MNOVXSKESA-N 276.340 0.794 0 40 CCAB COC(=O)[C@@H]1CC[C@@H](NC(=O)NCC(F)F)C1 195579828 QMQDBRSHJNYNRF-RNFRBKRXSA-N 250.245 0.892 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CO2)cc1 95096863 YOQNQNWABHQPBA-JTQLQIEISA-N 270.310 0.322 0 40 CCAB CN(C)C(=O)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 96054028 PHSFWPWFAAEPGN-GHMZBOCLSA-N 261.329 0.526 0 40 CCAB C[C@H](Cn1cc(C(=O)O)nn1)N1CCSCC1 96516080 XKUFOFZCLIWZEB-MRVPVSSYSA-N 256.331 0.414 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)c2cccs2)CC[C@@H]1O 257241077 HWMDLFTURXSCJY-QWRGUYRKSA-N 282.365 0.850 0 40 CCAB CO[C@@H](CNC(=O)C(=O)NC1CC1)c1ccsc1 96097455 LFGABRAGTOCEDX-JTQLQIEISA-N 268.338 0.830 0 40 CCAB O=C(NCc1cn(-c2ccncc2)nn1)c1cnccn1 390828855 BZBZVJQTHCIWLP-UHFFFAOYSA-N 281.279 0.382 0 40 CCAB C[C@@H](O)C(=O)N[C@@H](Cc1ccccc1F)C(=O)O 725405852 VZNUGVQLKDUMEX-XCBNKYQSSA-N 255.245 0.318 0 40 CCAB O=C(NCCCn1cncn1)[C@H]1COc2ccccc2O1 41862145 RCLVAOCSACXHQT-CYBMUJFWSA-N 288.307 0.624 0 40 CCAB CCc1nc(C)c(CN2CC[C@@H](OC)[C@H](CC(N)=O)C2)[nH]1 585276304 HYICWQDLMZIUNH-DGCLKSJQSA-N 294.399 0.993 0 40 CCAB CN(C)C(=O)COCC[C@@H]1CNCc2cccn2C1 585095398 PSWQWNYUPVZYQA-GFCCVEGCSA-N 265.357 0.702 0 40 CCAB Cc1nnsc1C(=O)N1CCN(c2cnsn2)CC1 585148723 DKOCTCGABYVEKV-UHFFFAOYSA-N 296.381 0.660 0 40 CCAB C[C@@H](C(=O)NCCc1ccccn1)S(C)(=O)=O 44936730 HKYMIOQCJWBTIT-VIFPVBQESA-N 256.327 0.173 0 40 CCAB CC(C)(C)OC(=O)NC[C@@H]1CCCN(CC(N)=O)C1 49078104 HHECYZVBTWRMPD-JTQLQIEISA-N 271.361 0.708 0 40 CCAB CC(C)NC(=O)CN1CCC[C@@H](C(=O)N2CCOCC2)C1 54994220 RUQLBQMGSBTVJA-CYBMUJFWSA-N 297.399 0.082 0 40 CCAB COc1ccc(CCN2CCN([C@H](C)C(N)=O)CC2)cc1 58175326 REDJPFDUXNQPJN-CYBMUJFWSA-N 291.395 0.729 0 40 CCAB Cc1cnn(C[C@H](C)NCC(=O)Nc2nnc(C)s2)c1 72253183 FYVWIICVDDPCGR-VIFPVBQESA-N 294.384 0.968 0 40 CCAB CCOC(=O)N1CCN(c2cc(OC)ncn2)CC1 269197074 XZEMVLHDNYYLTM-UHFFFAOYSA-N 266.301 0.764 0 40 CCAB CC(=O)NCCNC(=O)Nc1cc(C)cc(C)n1 97142869 GBVFXJVUDKEIEE-UHFFFAOYSA-N 250.302 0.956 0 40 CCAB CNC[C@H]1CCN(S(=O)(=O)c2ccc(OC)cc2)C1 71144396 ISDOKISFOVSHOQ-LLVKDONJSA-N 284.381 0.925 0 40 CCAB C[C@@H](O)CN1CCN(Cc2noc(C3CC3)n2)CC1 69949770 XJDBGFNBMXDGEJ-SNVBAGLBSA-N 266.345 0.445 0 40 CCAB Cc1nccnc1N1CCN(c2nccc(N(C)C)n2)CC1 799325029 VCVYKJYVVLCJBD-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N2CCCCCC2)CCO1 40488054 PFXBSJZBRITHLR-LLVKDONJSA-N 262.375 0.828 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/c2cccs2)C1=O 5018714 FNYNRQKMBGBCPH-QPJJXVBHSA-N 252.251 0.725 0 40 CCAB COc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1OC 13574113 FDKWREJSQHHSDF-WQLSENKSSA-N 290.344 0.389 0 40 CCAB COC(=O)[C@](C)(O)[C@@H]1C[C@@H](OC(C)C)OCC1=O 253377477 XEXIPMYISVSJSK-HLUHBDAQSA-N 260.286 0.267 0 40 CCAB in-vitro CNC[C@H](O)CN1CCN(c2cccc(C)c2)CC1 19864102 BCGVHRUHUMDEQH-HNNXBMFYSA-N 263.385 0.697 0 40 CCAB Cc1noc(C)c1CN1CCCN(S(C)(=O)=O)CC1 24922429 AKSWCLUBIXOBKX-UHFFFAOYSA-N 287.385 0.759 0 40 CCAB O=C(CN1CCOCC1)N1CCCC[C@H]1c1cc[nH]n1 72385592 FUPNISLMXRSKRJ-ZDUSSCGKSA-N 278.356 0.796 0 40 CCAB O=C(NCCn1nc2c(cc1=O)CCC2)c1ccoc1 585150512 OXMPTNVANOAFLG-UHFFFAOYSA-N 273.292 0.755 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)NC[C@H]1CCCNC1 20255655 XYZFADMBDHYPTG-JTQLQIEISA-N 272.374 0.304 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H]2CCCCNC2=O)cc1 40527181 NXHRLYMNQCRCCN-GFCCVEGCSA-N 298.364 0.642 0 40 CCAB CC1(C)CC(N2CNC(=N)N(C#N)C2)CC(C)(C)N1 27629 IBFSDNKARCJMQF-UHFFFAOYSA-N 264.377 0.834 0 40 CCAB C[C@@H](CNc1ccc(C(N)=O)nn1)Cn1cccn1 91452865 HTXUVILVIVHBFY-VIFPVBQESA-N 260.301 0.520 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1n2CCN1c1ccccc1 364220 VBCHMJILTBNAEJ-UHFFFAOYSA-N 283.291 0.575 0 40 CCAB COc1ncccc1C(=O)NC[C@@H](C)N1CCOCC1 29963710 KCKWFODPFRAFOV-LLVKDONJSA-N 279.340 0.541 0 40 CCAB O=C1NC[C@@H](C(=O)NCc2ccccc2-n2cccn2)N1 89813939 TZZATLAUOVQOSJ-NSHDSACASA-N 285.307 0.170 0 40 CCAB CC(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O 8577581 VYQYZZWCMHZZGF-UHFFFAOYSA-N 274.276 0.988 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2Cc2ccccn2)N1CCO 107251685 UFOFWZPYYNFKBK-QWHCGFSZSA-N 261.325 0.249 0 40 CCAB CC1(C)C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)CCC(=O)O 873728 NIMOMOXLUIGLOQ-NXEZZACHSA-N 282.340 0.899 0 40 CCAB CC(C)(C)OC(=O)N1CC(=O)N[C@H]2CNCC[C@@H]21 57219250 SHYRWTGDWRQYRC-IUCAKERBSA-N 255.318 0.084 0 40 CCAB CCNc1nc(NCC)nc(Oc2ccc(=O)[nH]n2)n1 10013879 ZGIAHBOYWAOLTL-UHFFFAOYSA-N 277.288 0.611 0 40 CCAB O=C1OCC[C@H]1N1CCC(c2ccnn2CCO)CC1 58296443 GXBCDJHYRYQBMN-CYBMUJFWSA-N 279.340 0.370 0 40 CCAB Cc1cn2nc(N(C)CC(=O)NC3CC3)sc2n1 28069281 BHHFAMIVDWABSD-UHFFFAOYSA-N 265.342 0.814 0 40 CCAB CN(C=O)C[P@](=O)(O)[C@@H](Cc1ccccc1)C(=O)O 2261591 VTJDMBHHAIXNPV-NSHDSACASA-N 285.236 0.998 0 40 CCAB CCCN(CC(=O)NC)S(=O)(=O)c1c(C)noc1C 48673750 ZLUHELABWDNTAN-UHFFFAOYSA-N 289.357 0.438 0 40 CCAB CCO[C@H](C(=O)N(C)CC(N)=O)c1ccccc1 49248386 LCRLNKYAQBKXQZ-LBPRGKRZSA-N 250.298 0.708 0 40 CCAB COc1ccnc(NC(=O)[C@H]2CN(C)CCO2)c1 89984254 YWGASLVVTMPIQP-SNVBAGLBSA-N 251.286 0.359 0 40 CCAB CC(=O)O[C@@H](C)C(=O)NC(=O)NCc1ccccc1 14167558 KCHUWQBREBKTBI-VIFPVBQESA-N 264.281 0.964 0 40 CCAB O=C(CCn1ccnc1)N1CCC[C@@H](n2cncn2)C1 75602614 VSFBTWXQBRYXIT-GFCCVEGCSA-N 274.328 0.728 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(Cc2cc(OC)ccn2)C1 92841794 YIYPPFGOPIUOAQ-CYBMUJFWSA-N 299.396 0.604 0 40 CCAB CC1=C(C(=O)N2CCC[C@H](N3CCOCC3)C2)OCCO1 19739734 GVSCPAXZULJMRC-ZDUSSCGKSA-N 296.367 0.588 0 40 CCAB CNC(=O)CSc1ccc(S(C)(=O)=O)cc1 72060304 DNSJZXRBTWOMFG-UHFFFAOYSA-N 259.352 0.928 0 40 CCAB CCO[C@@H]1C[C@H]1C(=O)N1CCC[C@H](n2cncn2)C1 72234919 CMVJDAFNRMYUJN-QJPTWQEYSA-N 264.329 0.867 0 40 CCAB CN(C(=O)NC1CC1)[C@H]1CCC[C@@H]1S(C)(=O)=O 79059773 KYGCNOVYSWLZGC-UWVGGRQHSA-N 260.359 0.756 0 40 CCAB COC(=O)C[C@@H](NC(=O)c1nccn1C)C1CC1 79058541 KOQPPXJZLYZXDI-SECBINFHSA-N 251.286 0.492 0 40 CCAB O=C(NCCO)c1ccnn1CCOc1ccc(F)cc1 95941864 LDUGRQFFTPIGQM-UHFFFAOYSA-N 293.298 0.823 0 40 CCAB COC(=O)C[C@@H](NC(=O)c1cn[nH]c1C)C1CC1 89544414 QZQVGPQFGKGNNG-SNVBAGLBSA-N 251.286 0.790 0 40 CCAB O=c1c(-c2ccccc2)nnc2n1CC[C@]21CCNC1 306136368 PRLAQVMLFUMREC-HNNXBMFYSA-N 268.320 0.940 0 40 CCAB O=c1[nH]nc2cc(N3CCN(c4ccccc4)CC3)ncn12 32951428 BLPBJHUSDYNFTM-UHFFFAOYSA-N 296.334 0.744 0 40 CCAB O=S(=O)(c1cncc(Cl)c1S)N1CCNCC1 72210786 OEMNCSJPSSEGSY-UHFFFAOYSA-N 293.801 0.618 0 40 CCAB COC(=O)c1ccc(S(=O)(=O)N2CCC2)nc1 70453854 VWQBLLQDPIRIBX-UHFFFAOYSA-N 256.283 0.263 0 40 CCAB COCCCNC(=O)C1(n2cnnn2)CCCCC1 72405171 XLGHSTIMMKXDDK-UHFFFAOYSA-N 267.333 0.485 0 40 CCAB CC(C)(C)C(=O)NCCn1nnn(-c2cccs2)c1=O 72398378 PIFRHFRWRIURBC-UHFFFAOYSA-N 295.368 0.653 0 40 CCAB COC(=O)[C@@H]1[C@@H](O)CCCN1Cc1ccccn1 189579609 BKGCIMJXWPYLFO-RYUDHWBXSA-N 250.298 0.580 0 40 CCAB Cc1nc(N)cc([C@H]2CN(Cc3cnn(C)c3)CCO2)n1 72387762 HSOUNSIYQXEBIG-CYBMUJFWSA-N 288.355 0.674 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)C(=O)O 218027986 AGHDKOQXGORWCF-SCVCMEIPSA-N 269.322 0.369 0 40 CCAB COCC(=O)N1C[C@H]2CN(c3ccccc3)C(=O)[C@@H]2C1 503800948 ORHMVECBWCNADW-WCQYABFASA-N 274.320 0.754 0 40 CCAB O=C(NC1CCC1)[C@H]1CN(c2ncccn2)CCO1 72379367 RDDIQEOIPFAZBS-LLVKDONJSA-N 262.313 0.351 0 40 CCAB O[C@H](CN1CCO[C@H]2CCCC[C@@H]21)Cn1cccn1 44975627 AWOHLRJBHMHKEK-RDBSUJKOSA-N 265.357 0.887 0 40 CCAB Cc1ccccc1C(=O)NC(=S)NCC(=O)O 196601032 ZGYCYNZGGICCEE-UHFFFAOYSA-N 252.295 0.684 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)Nc1ccon1)c1cccs1 75155919 UHWRJXXBZHSGOY-GFCCVEGCSA-N 295.320 0.699 0 40 CCAB C[S@@](=O)CCNC(=O)N1CCSC(C)(C)C1 83653789 RNOVCJHJFOCBCX-INIZCTEOSA-N 264.416 0.902 0 40 CCAB CCN1C[C@@H]2OCCN(C(=O)c3ccco3)[C@@H]2C1 96248749 WBFSJYDENAYRDO-PWSUYJOCSA-N 250.298 0.825 0 40 CCAB NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)COCC(F)(F)F 96453035 WWXVJNZSUGJBRA-SFYZADRCSA-N 282.262 0.726 0 40 CCAB Cn1c2c(ccc1=O)C[C@H](NC(=O)N1CCOCC1)CC2 96067592 RGLUBDWYJIFJHY-GFCCVEGCSA-N 291.351 0.284 0 40 CCAB O=C(c1cccnc1)N1C[C@@H]2CN([C@@H]3CCOC3)C[C@@H]2C1 96182276 WFQQITGAFACXTD-QLFBSQMISA-N 287.363 0.874 0 40 CCAB CC(=O)N1Cc2cncn2[C@H](C(=O)N2CCCCO2)C1 247937698 LVLWQBPSWLNRME-LBPRGKRZSA-N 278.312 0.340 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(CN)C(=O)O 242701684 WJUWMOHRWGGGEJ-SCRDCRAPSA-N 297.376 0.925 0 40 CCAB CO[C@H]1CN(C(=O)CN2CCOCC2)CC[C@@]12CCCO2 257332553 XXUWVKYTMOIBDB-ZFWWWQNUSA-N 298.383 0.115 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(CN)CO 252515209 HWPMWHINFHJELO-UPJWGTAASA-N 287.356 0.664 0 40 CCAB Cc1ccc(S(=O)(=O)N(CCCO)C[C@H](C)O)cc1 98177395 OYOWEGDFFYQXTN-LBPRGKRZSA-N 287.381 0.749 0 40 CCAB COc1nc(CNC(=O)c2ccccc2F)nc(OC)n1 575603238 BDUZRMFQFCOOFR-UHFFFAOYSA-N 292.270 0.958 0 40 CCAB CC1CCN(S(=O)(=O)NCCC(=O)OC(C)C)CC1 44322397 RXLGQLBLDYGJRK-UHFFFAOYSA-N 292.401 0.894 0 40 CCAB C[C@H](NC(=O)CCNS(C)(=O)=O)c1ccc(F)cc1 49082229 MMFWFDCHANIWJF-VIFPVBQESA-N 288.344 0.942 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)COCC2CC2)CC1 70003967 IXDIUMBOUIXSOJ-ZDUSSCGKSA-N 270.373 0.328 0 40 CCAB O=C(Nc1ccncc1)C1CN(S(=O)(=O)C2CC2)C1 70838680 JGDWRXVFGCTCAA-UHFFFAOYSA-N 281.337 0.444 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)c1cnn2c1OCCC2 90583999 FCZLLVUPVNAONM-LLVKDONJSA-N 278.356 0.880 0 40 CCAB O=C(O)[C@@H]1CCCCN1C(=O)COC[C@H]1CCCO1 95424208 KXMLBEOIKZSHEL-MNOVXSKESA-N 271.313 0.648 0 40 CCAB CNC(=O)CN1CCC(OC[C@H]2CCCO2)CC1 83690192 BNCYJSGOKGJRSE-GFCCVEGCSA-N 256.346 0.392 0 40 CCAB N[C@@H](C[C@@](O)(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O 14594783 RMLYXMMBIZLGAQ-HZMBPMFUSA-N 292.291 0.328 0 40 CCAB endogenous,in-man COC(=O)C[C@@H]1CN=C(Nc2ccccc2)NC1=O 19819363 UCTRJRZMJGCBOC-SECBINFHSA-N 261.281 0.764 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2ccn3nccc3n2)CCO1 1888855728 BTVGXHOMIHPXQG-NSHDSACASA-N 287.323 0.213 0 40 CCAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCS(=O)(=O)C1 13001586 SZZGANYSIKUFPT-SECBINFHSA-N 297.332 0.846 0 40 CCAB O=C(NCc1cccs1)C(=O)NC[C@]1(O)C=CCCC1 606440373 HVORRAIAMIVQNS-AWEZNQCLSA-N 294.376 0.952 0 40 CCAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CN 37388993 UEXWLLVWICAKEC-UHFFFAOYSA-N 255.705 0.662 0 40 CCAB O=c1c2ccccc2c(O)nn1CN1CCOCC1 8662585 SEZHRKOWWIUXJY-UHFFFAOYSA-N 261.281 0.392 0 40 CCAB O=C(O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1 245750 RLEDQUATDGICIA-SNVBAGLBSA-N 299.304 0.623 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 46217338 KADNZUTUJPAUJV-SNVBAGLBSA-N 296.367 0.845 0 40 CCAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 1605460 VCZANKJSRYTJDN-STQMWFEESA-N 276.336 0.639 0 40 CCAB O=C(O)C1=C[C@H](c2ccc3c(c2)OCO3)n2nnnc2N1 101675462 UXWTUYZRVJPNRM-MRVPVSSYSA-N 287.235 0.385 0 40 CCAB CCOc1ccccc1C(=O)N[C@@H](CO)C(=O)O 340731 UADGUCTUMSPQNF-VIFPVBQESA-N 253.254 0.261 0 40 CCAB CNC(=O)CSc1nc2nc(C)cc(C)n2n1 3362633 INSSLVBPICVDBT-UHFFFAOYSA-N 251.315 0.579 0 40 CCAB Cc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)O 32628345 HGXHEJIMLZVGRV-JTQLQIEISA-N 250.233 0.989 0 40 CCAB in-vitro NC(=O)Cn1c(=O)oc2cc(Br)ccc21 507190 YWORIXZFGKRTJG-UHFFFAOYSA-N 271.070 0.842 0 40 CCAB O=C(C[C@@H]1SC[C@H](C(=O)O)NC1=O)Nc1ccccc1 9288354 AARHLHKWYZJOQL-ZJUUUORDSA-N 294.332 0.700 0 40 CCAB Cc1nc(CN2CCCN([C@H]3C[C@@H](C)OC3=O)CC2)no1 106868780 BVBPAVWNFNHVLJ-PWSUYJOCSA-N 294.355 0.590 0 40 CCAB Cc1ccc(CS(=O)(=O)N2CC[C@H]3NC(=O)C[C@H]32)cc1 107799841 SBZUPGQACWNHHH-CHWSQXEVSA-N 294.376 0.788 0 40 CCAB COc1cccc(NC(=O)CNCCC(N)=O)c1 36747333 WBXZODNWLXPAIN-UHFFFAOYSA-N 251.286 0.099 0 40 CCAB CCOc1ncccc1C(=O)N[C@H]1CCS(=O)(=O)C1 12899929 DYYKMOJLXMIKMF-VIFPVBQESA-N 284.337 0.397 0 40 CCAB O=C(NCCN1CCNCC1)c1nc2ccccc2s1 22500798 DAWZHBOWADUIBW-UHFFFAOYSA-N 290.392 0.931 0 40 CCAB COCCNC(=O)CN1C(=O)NC2(CCCCC2)C1=O 5291924 HEVJZAJRFAAEBP-UHFFFAOYSA-N 283.328 0.004 0 40 CCAB CCS(=O)(=O)c1ccccc1C(=O)N(C)CC(=O)NC 65564804 XATPEHULBLVBBR-UHFFFAOYSA-N 298.364 0.298 0 40 CCAB CCNC(=O)CNC(=O)[C@H]1CCCN1C(=O)CC(C)(C)C 65627068 NWVCLUGEXHRHDF-LLVKDONJSA-N 297.399 0.666 0 40 CCAB O=C(CN1CSCC1=O)Nc1nnc(C2CC2)s1 6851883 JADOJFUXWWNRSL-UHFFFAOYSA-N 284.366 0.887 0 40 CCAB O=C(O)[C@H]1CCCCN1Cc1oc(CO)cc(=O)c1O 8879927 MLJPMOLVGCPNJH-SECBINFHSA-N 283.280 0.277 0 40 CCAB biogenic NC(=O)c1nnn(-c2ccc(Br)cc2)c1N 9575954 PYCFNTNZKIKTJG-UHFFFAOYSA-N 282.101 0.711 0 40 CCAB CN(C)c1nccc(NC(=O)[C@@H]2CCCOC2)n1 76040783 KUSFGKNVXRVZNG-SECBINFHSA-N 250.302 0.908 0 40 CCAB Cn1cc(C(=O)N2CCC[C@H](n3cncn3)C2)ccc1=O 72234893 GQNGLIHVHRFWCX-LBPRGKRZSA-N 287.323 0.454 0 40 CCAB Cn1ccnc(Sc2nnnn2C[C@H]2CCCO2)c1=O 72301788 BWJBYLZKFXGZHE-MRVPVSSYSA-N 294.340 0.097 0 40 CCAB CN1CCN(C(=O)[C@@H]2CCCNC2)C(C)(C)C1=O 94866147 UTFXCRZXUJGNSX-SNVBAGLBSA-N 253.346 0.065 0 40 CCAB C[C@@H](Oc1ccc(OC(=O)[C@@H]2COCCO2)cc1)C(N)=O 78874635 MUIGJARXVMMXHM-SKDRFNHKSA-N 295.291 0.260 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)NC[C@@H]2CCCO2)CC1 95461037 UMQSFDOOAZWSFK-OLZOCXBDSA-N 285.388 0.264 0 40 CCAB CC(=O)N[C@H](C(=O)/N=c1/sccn1C)C(C)C 95947758 CDDZPMUJBPQWRS-QYARFRDLSA-N 255.343 0.675 0 40 CCAB COc1ccc(CC[C@@H](C)NC(=O)[C@@H]2CNC(=O)N2)cc1 89895667 PMUNIBQDBMJTHW-MFKMUULPSA-N 291.351 0.814 0 40 CCAB Cc1ccccc1N1C(=O)C[C@H](N2CCOCC2)C1=O 20808235 QFZBVGPSNQWSEF-ZDUSSCGKSA-N 274.320 0.959 0 40 CCAB CN1CCN(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)O)CC1 35898197 YGPRXDQZUXRSHD-XQHKEYJVSA-N 293.367 0.178 0 40 CCAB CC(C)[C@H](Sc1n[nH]c(N)n1)C(=O)N1CCOCC1 73812675 CQGTUUVTUHAWLJ-QMMMGPOBSA-N 285.373 0.362 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]2[C@H]2C3CCC(CC3)[C@@H]21 45071247 VZEYQDKAECHXEM-BEAPMJEYSA-N 261.325 0.900 0 40 CCAB C[C@@H](C(=O)O)N1CCC[C@@H](C(=O)NCC(F)(F)F)C1 237470495 UCJCRIZITZXYDN-JGVFFNPUSA-N 282.262 0.850 0 40 CCAB COC[C@@H]1CN(C(=O)c2ncccn2)Cc2cncn2C1 96206637 BFKMWQVMZVHPFP-LLVKDONJSA-N 287.323 0.592 0 40 CCAB CN(C)C(=O)COC[C@]12COC[C@H]1CN(CC1CCC1)C2 96108709 HOROOQIXKFQKNG-ZBFHGGJFSA-N 296.411 0.840 0 40 CCAB Cc1nnn2c1CO[C@H](CNCc1nccs1)C2 96199146 PFKAKLILTOIEJG-SECBINFHSA-N 265.342 0.732 0 40 CCAB C1CO[C@@H](CN2CCO[C@H]3CN(CC4CC4)C[C@H]32)C1 96054349 XRNBKJQYVMEDPQ-KFWWJZLASA-N 266.385 0.960 0 40 CCAB O=C(NCCn1nccn1)c1ccc2nsnc2c1 238862692 LAONGOUJXYJSGB-UHFFFAOYSA-N 274.309 0.713 0 40 CCAB CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)N(C)C)O1 96057480 PNKKIAILMXUZOE-GMTAPVOTSA-N 269.345 0.378 0 40 CCAB COC[C@H]1CN(Cc2cnn(C)c2)Cc2cn(C)nc21 96059807 IXQCPEGIYLFKRX-CYBMUJFWSA-N 275.356 0.899 0 40 CCAB Cc1cccc(CNC(=O)C(=O)NCCN(C)C)c1 242791128 DZTNADCUEWFGGI-UHFFFAOYSA-N 263.341 0.289 0 40 CCAB NC(=O)CN1CC(c2ccnc(Nc3nccs3)n2)C1 257272206 NBLMRBHMBJRPPI-UHFFFAOYSA-N 290.352 0.561 0 40 CCAB Cc1cc(O)nc([C@@]2(C)CCCN2CC(N)=O)n1 257237917 HIUAKFDCFNCVMG-GFCCVEGCSA-N 250.302 0.287 0 40 CCAB Cc1c[nH]nc1[C@@H]1CCCN1S(=O)(=O)N(C)C 257234331 GTAGPOJSGXLVNA-VIFPVBQESA-N 258.347 0.661 0 40 CCAB CNc1nccnc1[C@@H]1CN(C(=O)c2c[nH]cn2)CCO1 257320743 VYKBENLHWQWQKX-JTQLQIEISA-N 288.311 0.455 0 40 CCAB COCCC(=O)N1CCC[C@@H]2[C@H]1CCCCN2CC(N)=O 257289911 QASYXAIDLFXPTF-CHWSQXEVSA-N 297.399 0.354 0 40 CCAB CC[C@@](NC(=O)c1cnc(C(=O)O)cn1)(C(N)=O)C(C)C 263445338 QSCRQTNPLXMDSC-ZDUSSCGKSA-N 294.311 0.195 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@@H]1CC(=O)N(Cc2ccco2)C1 41778845 PIKXRPXEYXCMEO-VXGBXAGGSA-N 292.335 0.923 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ncoc1C 585278136 QWDKQPQTLXGLNT-CQSZACIVSA-N 295.339 0.740 0 40 CCAB O=S(=O)(NC[C@H](O)c1ccc2c(c1)CCO2)C1CC1 85559346 UWVJFKMYDPOKAO-LBPRGKRZSA-N 283.349 0.737 0 40 CCAB Cn1c(COC(=O)c2ccoc2)cc(=O)n(C)c1=O 12983468 LSVSMUTUCGDNQR-UHFFFAOYSA-N 264.237 0.034 0 40 CCAB CC(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 19819714 MVVRZFMSITYSNK-ZDUSSCGKSA-N 292.335 0.925 0 40 CCAB Cn1cccc(C(=O)N2CC(Oc3nccs3)C2)c1=O 208029955 ARVZHYPLPMDPRC-UHFFFAOYSA-N 291.332 0.745 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)Cc1cn[nH]c1 643585996 MGNQTZJBIDWJKC-UTUOFQBUSA-N 255.318 0.270 0 40 CCAB O=C(c1ccnc(OC2CCOCC2)c1)N1CC[C@H](O)C1 245131234 VKCCVESLTKGCRV-LBPRGKRZSA-N 292.335 0.846 0 40 CCAB O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1ccco1 390831840 VJQHCSOBUYTKPP-JTQLQIEISA-N 298.306 0.726 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ncc(F)cn2)CCO1 1889068103 NHPMIYWCVVUSHF-SNVBAGLBSA-N 266.276 0.100 0 40 CCAB CC[C@](C)(CNC(=O)c1ccc(O)nn1)N1CCOCC1 31931627 AEDBRCZWMHYLLN-CQSZACIVSA-N 294.355 0.413 0 40 CCAB CC[C@H](C)[C@@H](NC(=O)CSCCOC)C(=O)O 36975296 MAJGYTGGKZCNFG-WCBMZHEXSA-N 263.359 0.982 0 40 CCAB O=C(c1ccccn1)N1CCC(N2C(=O)COC2=O)CC1 245015133 LNJLZINKMLKUQI-UHFFFAOYSA-N 289.291 0.665 0 40 CCAB CC(=O)N1C[C@@H](C(=O)NC2CC2)C[C@H]2OCC[C@H]21 2055746404 XXRUDXWEHZLLLG-MVWJERBFSA-N 252.314 0.291 0 40 CCAB O=C(O)CCN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100404868 OWFOEFGESDNNNR-QWRGUYRKSA-N 262.309 0.742 0 40 CCAB biogenic COCCNS(=O)(=O)c1cccc(C(=O)N(C)C)c1 30806230 XSCJPXJIYKTXTC-UHFFFAOYSA-N 286.353 0.313 0 40 CCAB O=C(NCc1cccnc1N1CCOCC1)[C@@H]1CCCO1 31326362 QWQHICNVKZLVSA-ZDUSSCGKSA-N 291.351 0.713 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)NC[C@H]1CCOC1 89904392 YFICGKZHHHMRHA-GHMZBOCLSA-N 252.318 0.607 0 40 CCAB CO[C@H]1OCC[C@H](n2c(C)cc3c(N)ncnc32)[C@H]1O 1590245 QQNOXGJKYUANJP-CWSCBRNRSA-N 278.312 0.617 0 40 CCAB COc1cc2c(cc1OC)C(=O)[C@@]1(CO)COC(=O)[C@H]1C2 1595152 RLDUUEZSGHTTAF-BMIGLBTASA-N 292.287 0.594 0 40 CCAB O=C(O)CNCCN1CC(=O)N(c2ccccc2)C1=S 1743428 UHGCJEDTICORNR-UHFFFAOYSA-N 293.348 0.294 0 40 CCAB C[C@H](N)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 70415081 BPNJWUJBELVABY-IUCAKERBSA-N 258.347 0.158 0 40 CCAB Cc1cc(C)n(CC(=O)NC[C@H]2CCS(=O)(=O)C2)n1 42383882 GOYPTYHMOAPQRU-LLVKDONJSA-N 285.369 0.051 0 40 CCAB O=C(CC[C@H]1CCCO1)N[C@H]1CCCCNC1=O 42480900 KERZDKZTVDYLNP-MNOVXSKESA-N 254.330 0.731 0 40 CCAB O=S(=O)(NCCSc1ncn[nH]1)c1ccccc1 52888460 OBFSLVSXBYOSAF-UHFFFAOYSA-N 284.366 0.875 0 40 CCAB CN(C)C(=O)N1CC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1 107768329 VFNKVIWFLJRJLD-CHWSQXEVSA-N 277.372 0.750 0 40 CCAB CC1CCN(CCNC(=O)Cn2ccccc2=O)CC1 46956278 UCHQTMDZCUQEAB-UHFFFAOYSA-N 277.368 0.696 0 40 CCAB COC(=O)c1cc(C)nc2c1c(C)nn2CC(=O)O 12396027 ZTMILQNORKXEJA-UHFFFAOYSA-N 263.253 0.919 0 40 CCAB O=C(OCCO)c1nc(N2CCCC2)ncc1Cl 61481919 XRNXCBCRBBREMN-UHFFFAOYSA-N 271.704 0.879 0 40 CCAB Cc1cc(NCCN2C[C@H](C)O[C@@H](C)C2)n2ncnc2n1 26148006 SCFXXDHPIQGUCT-RYUDHWBXSA-N 290.371 0.954 0 40 CCAB Nc1nccnc1C(=O)N1CCN(CC(F)F)CC1 58167245 IGGXAAHPDRZBMC-UHFFFAOYSA-N 271.271 0.082 0 40 CCAB C[C@H](CO)NC(=O)NCCc1ccc2c(c1)OCO2 44953911 KPNGRAOHEKBKLR-SECBINFHSA-N 266.297 0.638 0 40 CCAB C[C@@H](O)CNC(=O)NCc1ccc2c(c1)OCCO2 44948469 KXHSYPXZRMCHQS-SECBINFHSA-N 266.297 0.638 0 40 CCAB NC(=O)NCCC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1 44916880 DAHMCZGONAPUQR-GFCCVEGCSA-N 295.314 0.784 0 40 CCAB NC(=O)CN1CCN(C(=O)NCCC2CCCC2)CC1 45314203 VQIUJVWOOAPTJO-UHFFFAOYSA-N 282.388 0.379 0 40 CCAB COc1ccc(OCC(=O)OCC(=O)NC2CC2)cc1 3248646 IBRGZJULYIIKJA-UHFFFAOYSA-N 279.292 0.896 0 40 CCAB CC(C)NC(=O)NC(=O)[C@H](C)Sc1nnnn1C1CC1 12774653 XIKIVKSDRWPFNR-ZETCQYMHSA-N 298.372 0.723 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)[C@H](C)n1cncn1 48433522 QEANLADFJBMJDA-QWRGUYRKSA-N 252.318 0.724 0 40 CCAB O=C(NCCc1cccc(O)c1)N[C@H]1CCS(=O)(=O)C1 69632831 SIQYJBBWDDHYMB-NSHDSACASA-N 298.364 0.421 0 40 CCAB CN1CCO[C@@H](CNCC(=O)NCCC2=CCCCC2)C1 69899139 KLLQTQWQCYZCFS-HNNXBMFYSA-N 295.427 0.913 0 40 CCAB CCc1noc(C)c1C(=O)NCCN1CCOCC1 13744293 MEOFTEVMTABBQX-UHFFFAOYSA-N 267.329 0.607 0 40 CCAB COc1cccc(CNC(=O)N[C@@H](C)C(=O)O)c1 5158569 MELCXBFLNWYNSP-QMMMGPOBSA-N 252.270 0.968 0 40 CCAB O=C(CCc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 4504831 AXSKNKBACKJSLZ-GFCCVEGCSA-N 267.350 0.923 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc2ncccc12 15760293 CZGIEHCMJNZCGC-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB COCCNC(=O)c1cccc(N2CCCS2(=O)=O)c1 9320145 FRJRTEVHEXBYRY-UHFFFAOYSA-N 298.364 0.603 0 40 CCAB COCCN1CCN([C@@H](C)C(=O)Nc2cc(C)on2)CC1 19368168 ZMMBGTRNADNMLD-LBPRGKRZSA-N 296.371 0.574 0 40 CCAB CC[C@@H]1CN(S(=O)(=O)N2CCCCC2)CCO1 89949266 FCQXUPCKIITVNW-LLVKDONJSA-N 262.375 0.828 0 40 CCAB Cn1cnnc1CN1C(=O)C[C@@]2(CCc3ccccc32)C1=O 97080287 KQESOMRAHKOSGH-MRXNPFEDSA-N 296.330 0.958 0 40 CCAB Cc1cc(N[C@H]2CCc3nc(C)nn3C2)nc(N)n1 75582499 MITCNWALQLKTIT-VIFPVBQESA-N 259.317 0.694 0 40 CCAB CC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@H]1CCc2nccn2C1 72278629 IAMDHHGBMKELEF-QWRGUYRKSA-N 299.396 0.526 0 40 CCAB CCc1nc([C@H]2CCCN2C(=O)c2nccnc2N)no1 72299630 WOZUISMKJWSKSP-MRVPVSSYSA-N 288.311 0.982 0 40 CCAB O=C1CN(C(=O)c2cc(-c3cccs3)n[nH]2)CCN1 78454525 WTMGEJVXYVRYLV-UHFFFAOYSA-N 276.321 0.710 0 40 CCAB CCN1C(=O)C(=O)c2c(cc(OC)c(OC)c2OC)C1=O 78547589 QWJFSLGRPZEFLV-UHFFFAOYSA-N 293.275 0.897 0 40 CCAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCOCC1 95949541 DVUMZNACRXZZFL-PHIMTYICSA-N 250.298 0.227 0 40 CCAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NC2CC2)cc1 20245653 BNKWPONIJGTGKB-UHFFFAOYSA-N 297.380 0.821 0 40 CCAB C[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)CN 79418554 UMPNJHZLTUCHOY-GFCCVEGCSA-N 291.351 0.815 0 40 CCAB CNC(=O)CCc1cc([C@H]2CCCNC2)nc(C)n1 72344297 NPNKKXVAZURLCS-NSHDSACASA-N 262.357 0.931 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(CN)C(=O)O 218583645 QXZYBMOFXWTNRG-JFGNBEQYSA-N 287.312 0.366 0 40 CCAB NC(=O)[C@@H]1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1 45954046 XIRBFCHLTYLZRZ-LLVKDONJSA-N 289.335 0.361 0 40 CCAB O=C(NC[C@@H](O)c1ccoc1)C(=O)NC1CCCC1 75171922 WSPCARNHOHPFMA-LLVKDONJSA-N 266.297 0.488 0 40 CCAB N=C(N)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 226104979 QZKSQYXFHGCEBJ-UHFFFAOYSA-N 299.352 0.022 0 40 CCAB O=c1cccnn1C[C@H](O)COCc1ccccc1F 195255583 LTZSTONAKQRAGK-LBPRGKRZSA-N 278.283 0.960 0 40 CCAB COC[C@H]1CN(Cc2cnn(C)c2)Cc2cnn(C)c21 96060009 ODUVKQLVRTUHLX-CYBMUJFWSA-N 275.356 0.899 0 40 CCAB COCCN1C[C@H]2CC[C@@]3(N=C(C)N(C)C3=O)[C@H]2C1 96261415 RANFFLVEZJIZIF-MBNYWOFBSA-N 265.357 0.604 0 40 CCAB Cc1ccc(C(=O)N2C[C@@H](C(N)=O)O[C@H](C)C2)c(F)c1 96470761 DGMBTWSBDGATEV-SKDRFNHKSA-N 280.299 0.849 0 40 CCAB Cc1nc(=NC(=O)N2C[C@@H]3CC[C@H](O)C[C@H]3C2)o[nH]1 333316164 ADMLDWZCJYEZLJ-GUBZILKMSA-N 266.301 0.425 0 40 CCAB N[C@H]1CCN(c2nccn(Cc3ccc(F)cc3)c2=O)C1 96530611 RQLWIRBEDRTDMB-ZDUSSCGKSA-N 288.326 0.968 0 40 CCAB OCCN1CCN(C[C@@H](O)c2cccc(F)c2)CC1 51091334 MBPVNECIICEDPV-CQSZACIVSA-N 268.332 0.469 0 40 CCAB C[C@@H]1C(=O)N(c2cnn(CC(F)F)c2)C(=O)N1C 348575588 CETPSPVFXOLMFZ-ZCFIWIBFSA-N 258.228 0.935 0 40 CCAB O=C(c1cnccn1)N1CCOC[C@@H](Cc2cnccn2)C1 257262747 LMRGBSAOGHGIOB-LBPRGKRZSA-N 299.334 0.598 0 40 CCAB COC(=O)[C@@H](C)N1CCC(CN2CCOCC2)CC1 51959206 KYHWYZLPLWBQJF-GFCCVEGCSA-N 270.373 0.592 0 40 CCAB COc1ncc(CN2CCC3(CC2)OCCC[C@H]3O)cn1 257238667 HLZIZWBKUONBSP-CYBMUJFWSA-N 293.367 0.991 0 40 CCAB COC(=O)CCCNC(=O)CN1CCC[C@@H]1CCCO 52761905 PQWNWWSRFQGYPJ-GFCCVEGCSA-N 286.372 0.293 0 40 CCAB CNC(=O)c1ccc(C)c(NC(=O)CCn2cncn2)c1 46221370 KZJIVMDUSSSKGP-UHFFFAOYSA-N 287.323 0.975 0 40 CCAB Cc1cncc(CN2CC3(C[C@H](CO)CN3C)C2)n1 585093725 ANFQCXUMFSNNAQ-LBPRGKRZSA-N 262.357 0.283 0 40 CCAB C[C@H](N[C@H](C)[C@H](C)n1cccn1)C(=O)N1CCOCC1 69533379 PKMZZQDPOTUZIM-AGIUHOORSA-N 280.372 0.670 0 40 CCAB CNC(=O)[C@H](O)CNc1cc(Br)cc(C)n1 893480150 ZZNKMSQRIBUOHO-MRVPVSSYSA-N 288.145 0.671 0 40 CCAB CN(C)S(=O)(=O)Nc1ccc(C(=O)O)c(O)c1 5719574 CNLOYNSZECTMSR-UHFFFAOYSA-N 260.271 0.309 0 40 CCAB O=C(c1ccc(Cn2cccn2)o1)N1CCOCC1 28575349 AABFCUALFTXRJB-UHFFFAOYSA-N 261.281 0.997 0 40 CCAB C[C@H](C(=O)O)N1CCN(c2cncc(F)c2)CC1 261911287 YHTHNJJAIYZZEO-SECBINFHSA-N 253.277 0.816 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@@H]2C1=O 1565554095 JYNWTQVPXCLQMW-UPJWGTAASA-N 280.368 0.596 0 40 CCAB Cc1cc(=O)n(CC(=O)Nc2ccccc2F)c(N)n1 49410844 IERZWIJGUNZHKY-UHFFFAOYSA-N 276.271 0.912 0 40 CCAB C[C@H](C(=O)N1CCC(C(=O)O)CC1)n1cccn1 20258524 XAGVWLSCHVRVIF-SECBINFHSA-N 251.286 0.767 0 40 CCAB Cc1cc(C)n(CC(=O)NCCN2C[C@H](C)O[C@@H](C)C2)n1 40489489 PTZKXQZRPPFPAV-KBPBESRZSA-N 294.399 0.725 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Nc1ccc(OC)cc1OC 20301358 NSRBRVDXCLAERO-MRVPVSSYSA-N 281.312 0.960 0 40 CCAB C[C@@H]1CCCCN1CCCNC(=O)[C@@H]1C[C@@H](O)CN1 20434144 WLIHDBWUBSTVDV-UPJWGTAASA-N 269.389 0.090 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccc(O)c1 3851305 CFHYIRNNPSJJFF-RHYQMDGZSA-N 275.260 0.985 0 40 CCAB [O-][n+]1onc2c1CC[C@@H]1N(O)[C@H]3CCCC[C@@H]3[C@]21O 4729778 UCVCSJWSCKNRFP-PRLGWJNPSA-N 267.285 0.074 0 40 CCAB Cn1cccc1C(=O)NC(=O)CSc1cccc[n+]1[O-] 2631923 JXBBHIXFJLRNOB-UHFFFAOYSA-N 291.332 0.707 0 40 CCAB Cc1nc(O)[nH]c(=O)c1S(=O)(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2 101076288 JZEYETJCWURTQN-HLTSFMKQSA-N 299.352 0.251 0 40 CCAB CCCN(C)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 103996544 VNKAGJIIGXRAQN-UKJIMTQDSA-N 276.336 0.662 0 40 CCAB O=C(NC[C@H]1CCOC1)N1CCN(c2ncccn2)CC1 47067904 DZMXKQJOOSICLJ-GFCCVEGCSA-N 291.355 0.345 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@H]2[C@H]2CO[C@H](O2)[C@@H]3O)cc1 12420494 CTKFYNPDOYBZFQ-BJKGOZRQSA-N 277.276 0.530 0 40 CCAB COC(=O)CN(C(C)=O)c1nc(C)c(Cl)c(OC)n1 1426420 CZINRAVMAWVUMI-UHFFFAOYSA-N 287.703 0.973 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)[C@H]3C[C@@H]4CC[C@@H]3C4)CC2)N1 102664974 WIYDNGTUWALDAY-MXWKQRLJSA-N 291.351 0.623 0 40 CCAB CN1CC[C@H](C(=O)NC2CCN(C3CC3)CC2)CC1=O 44367141 PRQUJZJUUMGNPV-NSHDSACASA-N 279.384 0.598 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@H](c3cc(O)n(C)n3)C2)cn1 100677592 ZETWPVVHMUWBKL-SNVBAGLBSA-N 289.339 0.879 0 40 CCAB CN1CCC2(CC1)NC(=O)c1ccccc1-n1nnnc12 35606404 JRFIZDWBVVXCRC-UHFFFAOYSA-N 284.323 0.327 0 40 CCAB NC(=O)CN1CCN(c2cccc(C(F)(F)F)n2)CC1 58356601 SUGXHTFCOBMYNH-UHFFFAOYSA-N 288.273 0.708 0 40 CCAB CNC(=O)COC(=O)CCOc1ccc(OC)cc1 3249922 JCMVELBBFKSIMF-UHFFFAOYSA-N 267.281 0.753 0 40 CCAB C[C@H]1CN(C(=O)NCCc2nnc3ccccn23)CCO1 48311037 MNZVOQRNYCOGFF-NSHDSACASA-N 289.339 0.702 0 40 CCAB O=C(O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2 4189900 ABHAISRFDMHVAA-IBGZPJMESA-N 285.277 0.187 0 40 CCAB CC(=O)c1ccc(NC(=O)C[C@H]2NCCNC2=O)cc1 5577774 HNQPRLCPZAZHFR-GFCCVEGCSA-N 275.308 0.306 0 40 CCAB CCCn1c(N)c(C(=O)CN2CCCCC2)c(=O)[nH]c1=O 6626278 BRKAWFBHHURTSR-UHFFFAOYSA-N 294.355 0.197 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCc1ccc(C)cc1 4700110 DTJVLUBYZBWGQJ-GFCCVEGCSA-N 264.325 0.498 0 40 CCAB CCC(=O)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O 9190193 XREDTEBPFYJSQF-UHFFFAOYSA-N 260.249 0.824 0 40 CCAB CCOC(=O)COc1nc2n(c(=O)c1CC)CCS2 9183664 LFTASXWXTOUHOF-UHFFFAOYSA-N 284.337 0.853 0 40 CCAB CC(C)(CNC(=O)Cc1cccc(F)c1)C(N)=O 71793064 ZGPPPSKYRYODSV-UHFFFAOYSA-N 252.289 0.996 0 40 CCAB NC(=O)[C@@H]1CCCCN1Cn1c(=O)oc2ccccc21 9219253 ZQBRHUKFDBRGBU-NSHDSACASA-N 275.308 0.892 0 40 CCAB Cc1cnn(C[C@@H](C)NCC(=O)Nc2cc(C)nn2C)c1 69517962 CFQLDQSNYIOUSU-GFCCVEGCSA-N 290.371 0.850 0 40 CCAB Cc1cc(C)c(CNC(=O)c2cnn3cccnc23)c(=O)[nH]1 84072809 GRADOJRYLQHTKD-UHFFFAOYSA-N 297.318 0.964 0 40 CCAB COCCO[C@@H](C)C(=O)N[C@@H]1CCc2nc(C)cn2C1 72284669 BKZUVJUDEDLWJC-NWDGAFQWSA-N 281.356 0.674 0 40 CCAB COCCN1[C@H](C)CN(C(=O)CN(C)C2CC2)C[C@H]1C 84705685 QGKOVLKXRFPHFN-CHWSQXEVSA-N 283.416 0.648 0 40 CCAB Cc1cnc(NC(=O)C(=O)N2CCSCC2)s1 95461314 KQDSNSHBKHPTMP-UHFFFAOYSA-N 271.367 0.965 0 40 CCAB NC(=O)[C@H]1CCC[C@@H]1NC(=O)c1ccnc(F)c1 89884778 UCAMDDBQMFSMPO-IUCAKERBSA-N 251.261 0.605 0 40 CCAB CN(C)c1nc(N2CCOCC2)nc2c1CNCC2 34676550 LXNXDWQKYHZFIK-UHFFFAOYSA-N 263.345 0.025 0 40 CCAB O=C(NCc1cccnc1)c1nnn(-c2ccccc2)n1 75163304 ZILNKPNADNDUQC-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB Cn1cc(N2C[C@H](C(=O)NCCC3CC3)CC2=O)cn1 227154141 UPXFPFDELHHMHB-LLVKDONJSA-N 276.340 0.689 0 40 CCAB CC[C@H](C(=O)N1CCOCC2(CCOCC2)C1)N(C)C 97372709 CBUWKJYEVUZJDH-CYBMUJFWSA-N 284.400 0.982 0 40 CCAB Cn1ccc(CCNc2cc(N3CCOCC3)ncn2)n1 333463433 QATQNMWQJIRAJR-UHFFFAOYSA-N 288.355 0.701 0 40 CCAB COCC(=O)N1CCOC[C@@H](Cc2cc(C)ncn2)C1 257248214 JCQKJSJMJIBHCR-LBPRGKRZSA-N 279.340 0.449 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)CC2CC2)C1 257254005 KBEVXTTVLDZWIM-JTQLQIEISA-N 297.380 0.929 0 40 CCAB O=S(=O)(c1cccnc1)N1CCOC[C@H]1c1ccn[nH]1 257333698 YCQRBSHGNSBTMQ-LBPRGKRZSA-N 294.336 0.567 0 40 CCAB CCc1nc(C)c(CN2CCO[C@@](C)(C(=O)N(C)C)C2)[nH]1 257220280 DKGBQEFJVWKZQF-OAHLLOKOSA-N 294.399 0.960 0 40 CCAB CNC(=O)c1ccc(C)c(NC(=O)[C@@H](N)CCOC)c1 52792652 FGDMDQYGZSFURC-NSHDSACASA-N 279.340 0.657 0 40 CCAB O=C(c1ccoc1)N1CCC(N2C(=O)COC2=O)CC1 253400537 LIUABDUWWZROJO-UHFFFAOYSA-N 278.264 0.863 0 40 CCAB Cc1ncc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cn1 257331065 XRGBZNGRUXGTJW-IJLUTSLNSA-N 265.313 0.179 0 40 CCAB CC(=O)N[C@@H](C(=O)N=c1ccc2c([nH]1)OCCO2)C(C)C 622158135 GRYAUWXRSMJZJT-GFCCVEGCSA-N 293.323 0.374 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 575405466 SRIOIFQMWGQMGN-ICCXJUOJSA-N 288.351 0.701 0 40 CCAB COCC(=O)NC[C@H](Cc1ccccc1)NC(=O)COC 69414076 DEFGVLGDLLJZCQ-ZDUSSCGKSA-N 294.351 0.123 0 40 CCAB CCc1noc(CC)c1CNC(=O)NCC[S@](C)=O 83817450 PXQRJUIPTPIADT-LJQANCHMSA-N 287.385 0.977 0 40 CCAB Cc1nnc(N2CC(NC(=O)[C@H]3CCOC3)C2)s1 1888834319 BQKDSKNJCQLGAP-QMMMGPOBSA-N 268.342 0.188 0 40 CCAB COCCNC(=O)N1CC[C@H](Oc2cccnn2)C1 225418459 CJAMPKNVYRQNHE-JTQLQIEISA-N 266.301 0.286 0 40 CCAB O=C(NC1CC1)c1ccc(S(=O)(=O)NC2CC2)o1 32655694 GLNIKNSVCMMKGE-UHFFFAOYSA-N 270.310 0.613 0 40 CCAB O=C1CN(C(=O)CCCOc2ccc(F)cc2)CCN1 12919219 XJDQAUWPJUQPEH-UHFFFAOYSA-N 280.299 0.943 0 40 CCAB CC[C@H](C(N)=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 5368561 CEQVHQPNJCLMJH-ZOZBQHSOSA-N 250.298 0.281 0 40 CCAB CN(C)C(=O)CN1C(=O)N2CCN=C2c2ccccc21 12184981 OXNDOLGDZBBFCU-UHFFFAOYSA-N 272.308 0.777 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)Cc2csc(C)n2)CCO1 19746818 WRNWGGALTZJPKH-CYBMUJFWSA-N 297.380 0.358 0 40 CCAB COc1cccc(C(=O)NCCN2CCOCC2)c1 19831406 GDTDCOKFSIHHNT-UHFFFAOYSA-N 264.325 0.757 0 40 CCAB biogenic O=C(c1ccnnc1)N1CCC2(CCNC2=O)CC1 96062915 YMTOKVQHELPDJZ-UHFFFAOYSA-N 260.297 0.219 0 40 CCAB Cc1cnc(C)c(OC2CCN(CC(N)=O)CC2)n1 2087120860 HVGRKTPRNPYGQL-UHFFFAOYSA-N 264.329 0.422 0 40 CCAB CN(C)C(=O)C1(n2cccn2)CCN(C(=O)C2CC2)CC1 2055772807 HGXUFMUXDSIAED-UHFFFAOYSA-N 290.367 0.699 0 40 CCAB COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cn1 17638033 LBTKAMBTBLFPHV-VIFPVBQESA-N 270.310 0.007 0 40 CCAB O=C(CCN1C(=O)C[C@H]1c1ccco1)N1CCOCC1 1589517 OVMUXYDKITTXET-NSHDSACASA-N 278.308 0.802 0 40 CCAB CCOC(=O)c1c(CCC(=O)O)c[nH]c1C(=O)O 1671398 QRMYDHILXZUMRV-UHFFFAOYSA-N 255.226 0.907 0 40 CCAB CN1C(=O)[C@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 1850195 RCQTYKCIVZQRKC-MNOVXSKESA-N 286.291 0.106 0 40 CCAB NC(=O)c1cnn(-c2ccc(Cl)c(C(=O)O)c2)c1N 3298457 XHOMVWGWSICAAE-UHFFFAOYSA-N 280.671 0.905 0 40 CCAB O=c1ccc(=O)n(CC[C@H]2NCc3ccccc3N2)[nH]1 6610025 NDOKCPVWKZZTQQ-LBPRGKRZSA-N 272.308 0.468 0 40 CCAB C[C@@H](C(=O)c1ccccc1)c1nc2nnc(N)n2[nH]c1=O 8655775 KEGITNAZMMZXMM-SSDOTTSWSA-N 284.279 0.381 0 40 CCAB Cc1cc(C)n2nc(C(=O)NC[C@H]3CCOC3)nc2n1 41374922 YEXNUMVJQPMIPD-SNVBAGLBSA-N 275.312 0.507 0 40 CCAB COc1ccc(S(=O)(=O)N(C)C)cc1CC(=O)O 21954055 LPVJJNPFXTUJHI-UHFFFAOYSA-N 273.310 0.573 0 40 CCAB COCC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1 41575624 CDCFMOCDNIKHTL-UHFFFAOYSA-N 297.742 0.861 0 40 CCAB Nc1cc(S(=O)(=O)NCCO)ccc1Cl 37383055 YRJHXCPIWMJNAX-UHFFFAOYSA-N 250.707 0.193 0 40 CCAB O=C(c1cnccn1)N1CCOC2(CCNCC2)C1 107193238 GKZSTJJTGGQYNS-UHFFFAOYSA-N 262.313 0.071 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccnc4)C(=O)[C@@H]13)O2 101363840 SADYJQNJLLWXCC-UUIJZJDISA-N 286.287 0.448 0 40 CCAB COc1ccccc1CNC(=O)CN1CCC[C@H]1C(=O)O 35303006 VKQWBELMNWIWJW-LBPRGKRZSA-N 292.335 0.860 0 40 CCAB OC[C@@H]1CCCN1C[C@@H]1CCCN1C[C@H](O)C(F)(F)F 108473804 RHFGWICGQBWPCV-SRVKXCTJSA-N 296.333 0.831 0 40 CCAB O=C1NC(=O)[C@@H](CCC(=O)N(Cc2ccco2)C2CC2)N1 44710494 ACLXQDKQOXGIAY-LLVKDONJSA-N 291.307 0.759 0 40 CCAB Cc1cc(CN2CCC(NS(C)(=O)=O)CC2)on1 44892826 FPHKJEQWANDFBT-UHFFFAOYSA-N 273.358 0.497 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@@H](C)Cn1cccn1 44937307 PCXAAUVAKZCILJ-JTQLQIEISA-N 260.363 0.446 0 40 CCAB COc1ccc(NC(=O)N[C@@H](C)CN2CCOCC2)cn1 44950793 GXLJWDOTQSEUND-NSHDSACASA-N 294.355 0.932 0 40 CCAB CN1C[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC1=O 58407100 SEMCEFAXZWGKID-SNVBAGLBSA-N 296.348 0.131 0 40 CCAB NC(=O)CCn1nnc(-c2ccccc2Br)n1 48545562 VVLKOLFFVUHPKY-UHFFFAOYSA-N 296.128 0.978 0 40 CCAB CCCc1cc(N2CCn3c(C)nnc3C2)n2ncnc2n1 69511419 BDAQBABTNZVXTJ-UHFFFAOYSA-N 298.354 0.997 0 40 CCAB NC(=O)c1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1 5251644 XJCIOOANQQJCEE-UHFFFAOYSA-N 258.237 0.121 0 40 CCAB O=C(NCc1ccco1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 5452352 RDTIAAHDZFKMAP-UHFFFAOYSA-N 285.259 0.739 0 40 CCAB COc1ccc(S(=O)(=O)NN2CCOCC2)cc1 5527049 DQNLTDZDJARWTD-UHFFFAOYSA-N 272.326 0.221 0 40 CCAB C[C@@H](Sc1nnnn1-c1cccc(F)c1)C(N)=O 5796452 QHYRHEGDSTXUOG-ZCFIWIBFSA-N 267.289 0.767 0 40 CCAB C[C@]1(NC[C@H](O)COc2ccccc2)CCS(=O)(=O)C1 5867344 KSPDWLBSBVGPRG-JSGCOSHPSA-N 299.392 0.593 0 40 CCAB CCOCCS(=O)(=O)c1nnc(C2CC2)n1C 67719985 PZELMXXXYWOVDO-UHFFFAOYSA-N 259.331 0.503 0 40 CCAB CN(C[C@H]1CCCN1c1cccnn1)[C@@H]1CCOC1=O 71859990 RVORIALHOBTNHJ-VXGBXAGGSA-N 276.340 0.693 0 40 CCAB NC(=O)c1cnn2c1NC[C@@H](CNCCc1ccco1)C2 71888670 NRORZTUOGJWMRO-SNVBAGLBSA-N 289.339 0.449 0 40 CCAB COc1ccc([C@H](CN2CCCC2)NC(=O)CO)cc1 97050769 NYONUDJDBYCUDG-AWEZNQCLSA-N 278.352 0.941 0 40 CCAB COC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ncc[nH]1 97048350 HNCVDQFTMYLZRP-IUCAKERBSA-N 251.286 0.615 0 40 CCAB CCc1nsc(N2CCN([C@@H](C)C(=O)O)CC2)n1 87633831 MLLSRFJWQGLGKI-QMMMGPOBSA-N 270.358 0.696 0 40 CCAB Cc1cccc(C)c1OCCCN1C[C@@H](O)C[C@@H]1C(N)=O 95396251 VIEVREYNGIHTBH-UONOGXRCSA-N 292.379 0.993 0 40 CCAB CCOCCN[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 95400900 RVBLTJCFOUXUHG-QWHCGFSZSA-N 290.429 0.264 0 40 CCAB CN1CCO[C@@H](C(=O)N[C@@H](CCO)c2cccs2)C1 95445794 ZQSIGXWWOXUKFE-WDEREUQCSA-N 284.381 0.618 0 40 CCAB CCCCNC(=O)N1CCC[C@H](N2CCNC2=O)C1 95945369 YOOZWKWDEMJINK-NSHDSACASA-N 268.361 0.986 0 40 CCAB CN(C)C(=O)CN1CCN(C(=O)Cc2ccsc2)CC1 36383651 YGQDBTRCHPJZJG-UHFFFAOYSA-N 295.408 0.523 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CN 218510533 CFJNUHLWRHXHON-DCAQKATOSA-N 274.773 0.507 0 40 CCAB Cc1nccn1-c1cncc([C@H]2CCCN2CC(N)=O)n1 72355653 FXGIBKKVPITJBP-GFCCVEGCSA-N 286.339 0.593 0 40 CCAB COC[C@@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O 218137067 HUWOEIJRDUXSEU-FRRDWIJNSA-N 299.348 0.270 0 40 CCAB Cc1nc(C(=O)N2CCC[C@@H]2c2[nH]ncc2C(N)=O)co1 72388655 RGFRYVVNJWRZNJ-SNVBAGLBSA-N 289.295 0.782 0 40 CCAB Cn1cccc(C(=O)NCCc2cncnc2)c1=O 225587573 NWUDWGIPSAPEEI-UHFFFAOYSA-N 258.281 0.148 0 40 CCAB Cc1nc(N2CCCN(C)CC2)ncc1C(=O)O 96511726 CPLRSBGDMSDMBQ-UHFFFAOYSA-N 250.302 0.625 0 40 CCAB CCOC(=O)[C@@H](N)C1CN(C(=O)OC(C)(C)C)C1 95627134 OTYJDAFNUSUROD-VIFPVBQESA-N 258.318 0.744 0 40 CCAB O=C([C@H]1CCc2n[nH]c(=O)cc2C1)N1CCCCC1 96531446 AFIGAUSMMHNVCT-JTQLQIEISA-N 261.325 0.887 0 40 CCAB CN1Cc2cncn2C[C@H](COCC(=O)N2CCCC2)C1 96218452 MVRSJWOGFOCNOH-CYBMUJFWSA-N 292.383 0.584 0 40 CCAB O=C([C@H]1CN(C2CCC2)Cc2ccnn21)N1CCCO1 247876073 UBQGMSIPVLCSCB-CYBMUJFWSA-N 276.340 0.956 0 40 CCAB CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](O)CCC(=O)O 299803704 ULXBSPGUXOXVQB-SVRRBLITSA-N 277.273 0.190 0 40 CCAB O=C1NCCN1C(=O)N1CCC2(CC1)OCCCO2 96120497 HAWHYCQSKQTHQP-UHFFFAOYSA-N 269.301 0.361 0 40 CCAB O=C(NCCn1nc2c(cc1=O)CCC2)c1cscn1 585150602 WTJALAWZJCAPTN-UHFFFAOYSA-N 290.348 0.619 0 40 CCAB CN(C)CCNC(=O)C1=NN(c2ccccc2)C(=O)CC1 69351833 WXHAFAOTFJDMCT-UHFFFAOYSA-N 288.351 0.847 0 40 CCAB Cc1c(-c2c(NN)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C 70631950 FEGFUOGTMJEEMC-UHFFFAOYSA-N 298.302 0.033 0 40 CCAB CN(C)S(=O)(=O)NCC[C@@H](O)c1ccccc1 89319510 TYGBHVASIGZFSG-LLVKDONJSA-N 258.343 0.506 0 40 CCAB Cn1cc(N2CCC(C(F)(F)F)CC2)c(=O)n(C)c1=O 1889057333 SLYVBXHFDABWFC-UHFFFAOYSA-N 291.273 0.863 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)n1nnc2ccccc2c1=O 5324261 YKSWJFVNSBXBLT-JTQLQIEISA-N 288.307 0.211 0 40 CCAB C[C@@H]1CC(=O)N=C(S[C@H]2CCS(=O)(=O)C2)N1 5515770 CHMSYQJCTTXLJQ-RQJHMYQMSA-N 262.356 0.171 0 40 CCAB NS(=O)(=O)c1ccccc1NC(=O)c1ccncc1 5772017 ZAGQJTJJNBSRDE-UHFFFAOYSA-N 277.305 0.981 0 40 CCAB COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)OC(C)(C)C 205399819 DSCVRGCAXJUTEM-IUCAKERBSA-N 259.302 0.920 0 40 CCAB CCOC(=O)c1nnc(/C=C/c2cccs2)c(=O)n1N 4285684 BRZQHUZXSASBQK-AATRIKPKSA-N 292.320 0.761 0 40 CCAB CCOc1ccc(C(=O)N(C)C[C@@H]2COC[C@@H](O)[C@H]2O)o1 643586312 YHXPNZJYHUAVCL-BREBYQMCSA-N 299.323 0.119 0 40 CCAB Cc1ncnc(N2CCN(S(=O)(=O)C3CC3)CC2)c1C 882651013 KDGPNKQHNBBKQF-UHFFFAOYSA-N 296.396 0.708 0 40 CCAB CS(=O)(=O)c1ccc(NC(=O)c2cc(O)ncn2)cc1 245187560 ZOJQEUIGRALTLW-UHFFFAOYSA-N 293.304 0.838 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@H]2C1 1565550722 HBFNPMZZZUYQQZ-VQJWOFKYSA-N 294.395 0.448 0 40 CCAB CCn1nnc2c(=O)n(Cc3cccnc3)cnc21 13531632 IZXOQSBZROHLKL-UHFFFAOYSA-N 256.269 0.451 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCCC1=CCCCC1 38717815 ATPZVCGKSUOXAB-GFCCVEGCSA-N 268.357 0.880 0 40 CCAB O=C(COc1ccccc1)NCCOCCn1cncn1 585150491 UAOAXSYYLYERGG-UHFFFAOYSA-N 290.323 0.490 0 40 CCAB CC1(C)OC[C@H]([C@H](O)[C@@H](O)[C@H]2COC(C)(C)O2)O1 9970422 ODYBCPSCYHAGHA-IMSYWVGJSA-N 262.302 0.011 0 40 CCAB in-vitro Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](N)C1 20256133 DEAMTNVBUQWCSC-VIFPVBQESA-N 258.347 0.138 0 40 CCAB COC(=O)[C@@H]1CCCCN1C(=O)c1cnsn1 50607330 JBUMFQJLODENTR-QMMMGPOBSA-N 255.299 0.706 0 40 CCAB CN(C)[C@@H](CNC(=O)C1=NNC(=O)CC1)c1ccco1 40412547 NFUSEJCVAXDVEO-JTQLQIEISA-N 278.312 0.265 0 40 CCAB Cc1occc1C(=O)N1CCC(NS(C)(=O)=O)CC1 40480270 AVBPBBUNQLYGJB-UHFFFAOYSA-N 286.353 0.742 0 40 CCAB CN(C)[C@H](CNC(=O)C1=NNC(=O)CC1)c1ccco1 40412550 NFUSEJCVAXDVEO-SNVBAGLBSA-N 278.312 0.265 0 40 CCAB O=C(NC1CC1)[C@@H]1CCCN(c2ccc3nncn3n2)C1 32070932 BZNKGIBZVGQJPF-SNVBAGLBSA-N 286.339 0.619 0 40 CCAB CCN1C[C@@H](C(=O)NCc2nnc3ccccn23)CC1=O 46318816 PPAWHUNNPBLFFV-JTQLQIEISA-N 287.323 0.214 0 40 CCAB O=C1C[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 32912786 NQIHZGWNTNIHRL-PSASIEDQSA-N 295.316 0.565 0 40 CCAB CNC(=O)C1CCN(CC(=O)N2CCC[C@H](C)C2)CC1 12334522 FLROTMVDXNCVTB-LBPRGKRZSA-N 281.400 0.703 0 40 CCAB C[S@@](=O)c1ccc(C(=O)N[C@H]2CCCCNC2=O)cc1 42480878 NRIGUOCAKZLZNC-YUNKPMOVSA-N 294.376 0.823 0 40 CCAB O=C(C[C@@H]1NC(=O)NC1=O)NCC1(c2ccccc2)CC1 42849179 XXZZBHRBTUNCLF-NSHDSACASA-N 287.319 0.433 0 40 CCAB CC(C)NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 103066377 GUGTXCUVHRHIMV-NXEZZACHSA-N 250.298 0.462 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1 3240594 ZXHQEFHZJSIGSE-JTQLQIEISA-N 299.304 0.067 0 40 CCAB CCOc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1 2258906 NCIRAXJMHLSAKQ-UHFFFAOYSA-N 280.280 0.016 0 40 CCAB COc1ccc(CNC(=O)C(=O)NC[C@H]2CCCO2)cc1 2332735 DJZOMWYXGRDROK-CYBMUJFWSA-N 292.335 0.607 0 40 CCAB CCC[C@@H](C)NC(=O)COC(=O)c1nccnc1N 3527743 KQAJZKZBPXRMSM-MRVPVSSYSA-N 266.301 0.520 0 40 CCAB CC(C)NC(=O)CN(C)C(=O)[C@@H]1CC(=O)N(C(C)C)C1 69527750 QOEPIQXKWYVQEB-LLVKDONJSA-N 283.372 0.226 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccsc2C(=O)O)CCO1 12916277 NXJHBIMEJDYJCV-SSDOTTSWSA-N 291.350 0.856 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(CCN2CCCC2=O)CC1 69630563 JAFDCYOAQOMDMI-AWEZNQCLSA-N 297.443 0.633 0 40 CCAB C[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 63193998 CWGWTRRKQAEMOI-ONGXEEELSA-N 272.374 0.311 0 40 CCAB Cc1csc(NC(=O)CN[C@H]2CCc3ncnn3C2)n1 69872062 FJMNVOLLQQUOKG-VIFPVBQESA-N 292.368 0.586 0 40 CCAB Cc1cccc(C(=O)N2CCN(CC(C)(C)O)CC2)n1 69899304 IQLDWAXPEHCUDN-UHFFFAOYSA-N 277.368 0.919 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)CCNC(=O)c1ccsc1 23074598 QDWICMSYPAQJCH-VIFPVBQESA-N 297.380 0.509 0 40 CCAB CN1CCC[C@H]1C(=O)N1CCC(Nc2cccnn2)CC1 75603328 WZOSQVCAINZPMN-ZDUSSCGKSA-N 289.383 0.974 0 40 CCAB O=C(c1[nH]nc2c1CCCC2)N1CCN(C2CC2)C(=O)C1 96450190 NMPIRVCETTXPIP-UHFFFAOYSA-N 288.351 0.735 0 40 CCAB CC(C)COc1ccc(C(=O)N(C)CC(N)=O)cn1 71821521 QWMRKFCJOQTIPA-UHFFFAOYSA-N 265.313 0.674 0 40 CCAB Cc1cc(NC[C@@H]2CCc3nncn3C2)n2ncnc2n1 72276419 LBTGRWXHWLVYOE-JTQLQIEISA-N 284.327 0.699 0 40 CCAB Cc1n[nH]c([C@H]2CN(C[C@@H]3CCCO3)CCO2)n1 76048935 NJGDWCFDZGYVJW-WDEREUQCSA-N 252.318 0.665 0 40 CCAB O=c1[nH]nc(CCNc2ccc(Br)cn2)[nH]1 84425392 PCCCHQVSPXWTIQ-UHFFFAOYSA-N 284.117 0.910 0 40 CCAB CCS(=O)(=O)CCN(C)C(=O)NCc1ccn(C)c1 95442748 YPGSHMUYRBJLLE-UHFFFAOYSA-N 287.385 0.601 0 40 CCAB O=C(O)C[C@H]1NC(=O)N(CCc2ccccc2)C1=O 98063872 YHNBLEYUWYJVMM-SNVBAGLBSA-N 262.265 0.624 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)NCCc2cccnc2)C1 95948061 SVRLKDYORDPMCU-AWEZNQCLSA-N 275.352 0.999 0 40 CCAB COCC[C@](C)(O)CNC(=O)Nc1cc(C)nn1C 89593893 CWZBHMMKRSZPJA-LBPRGKRZSA-N 270.333 0.638 0 40 CCAB Cc1nc(C)n(C[C@@H]2CN([C@@H]3C[C@H](C)OC3=O)CCO2)n1 75132141 FGSGDVLQIZLUII-TVYUQYBPSA-N 294.355 0.300 0 40 CCAB O=C1NC[C@@H](C(=O)NCc2cccc3cccnc23)N1 89807991 BTERTSWZGPQWOF-NSHDSACASA-N 270.292 0.532 0 40 CCAB COC(=O)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)CN1 39952279 MDYGFJHMKWJTTE-VXGBXAGGSA-N 278.308 0.816 0 40 CCAB COC[C@@H]1CN(C(C)=O)CCN(c2cc(C)ncn2)C1 72376712 UXCGQZYXAPAKBG-CYBMUJFWSA-N 278.356 0.716 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCc2ccccc2F)C1 37487548 AYVCWTDSIFDZAY-GHMZBOCLSA-N 259.302 0.073 0 40 CCAB COC[C@@](C)(O)CNS(=O)(=O)Cc1cccc(C)c1 70644047 KBZZFQIBWLGNMS-ZDUSSCGKSA-N 287.381 0.812 0 40 CCAB O=C(O)[C@@H](CO)NCc1cnc(-c2ccccc2)nc1 218766109 HCIITKQYEFOYSA-GFCCVEGCSA-N 273.292 0.679 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC(c2ccn[nH]2)CC1 72364569 DPHBCMGWDZSCEH-UHFFFAOYSA-N 281.341 0.701 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)Nc2ccn(C)n2)C1 49853323 UCESEOULHAPLLF-JTQLQIEISA-N 250.302 0.617 0 40 CCAB COCC(=O)N1CC[C@]2(CC(=O)N(c3cncnc3)C2)C1 96050851 HDTCXGGDZAHYDS-AWEZNQCLSA-N 290.323 0.078 0 40 CCAB CS(=O)(=O)N1C[C@@H](Oc2ccccn2)[C@H]2OCCC[C@H]21 96042608 SHSDJVMKAJAUHB-WZRBSPASSA-N 298.364 0.652 0 40 CCAB CCN1C[C@@H]2[C@@H](OC)CCN(C(=O)c3cnccn3)[C@@H]2C1 96109397 YLLLURPHCXKAOR-YUTCNCBUSA-N 290.367 0.658 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)C2(C)CCN(C)CC2)CCO1 257200073 ABWYIHHPOVILOS-HNNXBMFYSA-N 297.399 0.082 0 40 CCAB Cc1ccnc([C@H]2CN(C(=O)c3ccnnc3)CCO2)n1 257218899 DEUPPGROFOEBJE-GFCCVEGCSA-N 285.307 0.789 0 40 CCAB O=C(NCCc1ccccn1)C(=O)NC[C@@H]1CCCO1 298088548 GPFQNPOMOLLDIZ-LBPRGKRZSA-N 277.324 0.036 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)CCc2ccccc2)[C@@H]1O 585286233 JYVCQANWRJKUMH-FMKPAKJESA-N 293.363 0.758 0 40 CCAB Cc1cccc(C(=O)N2Cc3ncn(C)c3C[C@@H]2CO)n1 585094949 WFBQSCOTBYFZPR-LLVKDONJSA-N 286.335 0.683 0 40 CCAB CC(C)CN(Cc1ncccc1F)[C@@H]1COC[C@@H](O)[C@H]1O 585291299 OQFSXNCGQRYCHA-KFWWJZLASA-N 298.358 0.799 0 40 CCAB O=C([C@@H]1CCCO1)N1CCN(c2ccccn2)C(=O)C1 1565522197 UZZDAQNKUJLZKX-NSHDSACASA-N 275.308 0.436 0 40 CCAB CCCc1noc(CN2CCN(C[C@H](O)CC)CC2)n1 84759056 LVBFZMHGVVHUSP-GFCCVEGCSA-N 282.388 0.911 0 40 CCAB CC(C)[C@H](C(=O)NCC(=O)O)N1C[C@H](C)O[C@H](C)C1 32056849 VWAHXUDFPMDLSG-JFGNBEQYSA-N 272.345 0.321 0 40 CCAB COc1ccc(-c2ccc(=O)n(CC(N)=O)n2)cc1 5388809 DRGMRKLSNJZSRE-UHFFFAOYSA-N 259.265 0.404 0 40 CCAB COc1ccc(N(C)S(C)(=O)=O)cc1C(N)=O 13582742 XEJFKLTYWUNRGP-UHFFFAOYSA-N 258.299 0.190 0 40 CCAB COc1cc(NC(=S)NCCO)cc(OC)c1OC 17009613 RNNBKWMOUQZNRT-UHFFFAOYSA-N 286.353 0.991 0 40 CCAB CCN1CCCC[C@@H]1CNC(=O)Cc1nonc1N 19527274 NDFYETVNLGJUQG-SECBINFHSA-N 267.333 0.185 0 40 CCAB Cn1nnc2c(SCC(=O)N3CCCC3)ncnc21 13531689 IYRUQTCFNSGGLS-UHFFFAOYSA-N 278.341 0.473 0 40 CCAB CCOc1ccc(CN(C)C(=O)CNC(N)=O)cc1 3442364 ALRABEONWYCWRB-UHFFFAOYSA-N 265.313 0.712 0 40 CCAB COC[C@@H](C)NC(=O)[C@H](C)NC(=O)c1ccco1 27470091 HAEJBEUSKOZTDU-BDAKNGLRSA-N 254.286 0.549 0 40 CCAB CO[C@H]1C[C@H](C(=O)O)N(C(=O)c2cc(C3CC3)on2)C1 36980023 DLZKGIUKRAHKRF-WCBMZHEXSA-N 280.280 0.866 0 40 CCAB NC1(CC(=O)N2CCC[C@H](N3CCCC3=O)C2)CCC1 195543440 DQDWRLDJVFAEGT-LBPRGKRZSA-N 279.384 0.871 0 40 CCAB O=C(C[C@H](NCCO)C(=O)O)Nc1ccccc1F 10186434 RNDIZXMVRPRBSN-JTQLQIEISA-N 270.260 0.189 0 40 CCAB Cc1nnc(NC(=O)c2nn(C)cc2C(=O)O)s1 12397459 UNOPMXZJKNDKMT-UHFFFAOYSA-N 267.270 0.531 0 40 CCAB O=C(NCC[C@H](CCO)c1ccccc1)C(=O)NC1CC1 206628253 UCDSDHWIIIAURK-CYBMUJFWSA-N 290.363 0.938 0 40 CCAB CCOc1ncccc1CNC(=O)c1nccnc1N 31325125 LUXGGGMXRVKTRF-UHFFFAOYSA-N 273.296 0.783 0 40 CCAB CNC(=S)N[C@H]1CCCC[C@@H]1NC(=S)NC 1628669 CKAAMWWUFKCEPZ-YUMQZZPRSA-N 260.432 0.485 0 40 CCAB O=C(NN1C[C@@H](C(=O)O)CC1=O)c1ccccc1[N+](=O)[O-] 7881354 IXHSQQVVLGDQJU-ZETCQYMHSA-N 293.235 0.173 0 40 CCAB COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)[C@@H]2CC[C@@H]1N2C 104394029 FUROGEMEBUZQHT-ZIBATOQPSA-N 295.335 0.701 0 40 CCAB CCn1nccc1C(=O)NCCCN1CCOCC1 27938792 RAPFPWBFIJEMIH-UHFFFAOYSA-N 266.345 0.355 0 40 CCAB O=C(NC1CCN(C(=O)C2CC2)CC1)c1cnccn1 22902084 TUNFNUKDQPXWHJ-UHFFFAOYSA-N 274.324 0.607 0 40 CCAB CN(C)C(=O)N[C@H]1[C@@H]2CN(C(=O)c3ccno3)C[C@@H]21 107801992 CBOONOHLSXFGEE-MBTKJCJQSA-N 264.285 0.016 0 40 CCAB COC(=O)OC[C@@]12CC[C@H](O1)[C@@]1(C)C(=O)OC[C@@H]21 101555648 IFAZIEWKNBBMEJ-UFGYURQFSA-N 256.254 0.880 0 40 CCAB COCCNC(=O)NCCCNC(=O)c1ccccc1 69561771 WIWTYBYUYHBNJT-UHFFFAOYSA-N 279.340 0.752 0 40 CCAB Cc1cc(N2CCC[C@@H]2C(=O)N2CCOCC2)nc(C)n1 65417159 JVRZLXMHKFUZMT-CYBMUJFWSA-N 290.367 0.921 0 40 CCAB Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCOCC1 14094105 NUOMWTNBMIUXJC-UHFFFAOYSA-N 283.349 0.871 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NC(C)(C)C)C[C@@H](C)O1 15982110 CVNFYSWSJSAOET-AOOOYVTPSA-N 271.361 0.720 0 40 CCAB Cc1nn(C)c(C)c1CNC(=O)c1nccnc1C(=O)O 71283140 MTGWUVCVEGGXMZ-UHFFFAOYSA-N 289.295 0.455 0 40 CCAB CC(C)(C)OC(=O)N1CCN(c2nccnn2)CC1 96028647 NUPQEXQKBNTFLD-UHFFFAOYSA-N 265.317 0.929 0 40 CCAB CC[C@@](NC(=O)[C@H]1CCCOC1)(C(N)=O)C(C)C 96005967 JKWAVGICUOBMOQ-GWCFXTLKSA-N 256.346 0.819 0 40 CCAB CC[C@@](C)(NC(=O)C[C@@H](C)C(=O)OC)C(=O)OC 79110699 YZQVGZQFAWRVOI-PRHODGIISA-N 259.302 0.644 0 40 CCAB Cc1cc(C)c(CNC(=O)CN2CCCNC2=O)c(=O)[nH]1 72278062 FYIGTMTVRYVCML-UHFFFAOYSA-N 292.339 0.023 0 40 CCAB Cn1cc(I)c(CC(=O)O)n1 72339262 IGDIXZWNTYJQTC-UHFFFAOYSA-N 266.038 0.652 0 40 CCAB Cc1cc(NC(=O)COc2cc(C)n(C)n2)n(C)n1 95452263 FESPXMXAVDDAPC-UHFFFAOYSA-N 263.301 0.788 0 40 CCAB CCOc1ccc(/C=C/C(=O)NCCn2ncnn2)cc1 84807894 QYVGBKIYSNPMBF-VMPITWQZSA-N 287.323 0.901 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NC[C@H](C)c1ccccc1 408708205 VWUHPZNIKMIIOQ-AAEUAGOBSA-N 278.352 0.793 0 40 CCAB COc1cc2c(=O)ccn(CCC(N)=O)c2cc1OC 64873628 QPEUYYXXKCGJMO-UHFFFAOYSA-N 276.292 0.894 0 40 CCAB CCn1cnnc1CNC(=O)CCNC(=O)c1ccco1 60579536 FFCXNVLGQDAGOW-UHFFFAOYSA-N 291.311 0.327 0 40 CCAB Nc1c(C(=O)O)cnc2nc(-c3ccccn3)nn12 72415097 VQGMDERRSAECQW-UHFFFAOYSA-N 256.225 0.467 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C(=O)O)cc1 218600768 FZYGAOKWAWJVEE-MBNYWOFBSA-N 297.376 0.932 0 40 CCAB CC(=O)N1CCC[C@@H](c2ncncc2S(C)(=O)=O)C1 72369475 PQCXUDRRMKGFLZ-SNVBAGLBSA-N 283.353 0.606 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(CO)CO 218423738 XSMADZFHMPUUBH-NWDGAFQWSA-N 288.340 0.697 0 40 CCAB COC1CCN(C(=O)C(=O)Nc2cnccc2C)CC1 78554190 XOUJIFLPFOCNRT-UHFFFAOYSA-N 277.324 0.966 0 40 CCAB O=C(Cn1cccc(C(=O)O)c1=O)NC1CCCCC1 43593257 INZHZTUZVVNGMT-UHFFFAOYSA-N 278.308 0.995 0 40 CCAB O=C(c1ccc[nH]1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 84338975 JKWYYSHFONYVLE-OLZOCXBDSA-N 263.341 0.686 0 40 CCAB CCn1cc(C(=O)N(C)S(=O)(=O)C(C)C)cn1 83779418 DCYYTVGPMVMOKM-UHFFFAOYSA-N 259.331 0.713 0 40 CCAB NC(=O)c1nnn(-c2ccc(Br)cc2)n1 75163772 XJENCFQUWIPNCZ-UHFFFAOYSA-N 268.074 0.524 0 40 CCAB Cc1cc(C)nc(NC(=S)NCCN2CCOCC2)n1 225906167 XEAMFBYJXKWMEY-UHFFFAOYSA-N 295.412 0.712 0 40 CCAB CN1CCN(c2ncc(CNc3ncccn3)cn2)CC1 97104019 HOASRAVGBBNVAG-UHFFFAOYSA-N 285.355 0.631 0 40 CCAB CCS(=O)(=O)[C@@H](CO)C(=O)c1ccccc1F 96518810 FGVBJKAVIYGHEC-JTQLQIEISA-N 260.286 0.804 0 40 CCAB CCN1C=C(C(=O)O)C(C(F)(F)F)=NS1(=O)=O 96516562 DUOFTOFOFOCBCL-UHFFFAOYSA-N 272.204 0.539 0 40 CCAB O=C(CCNc1ncccn1)Nc1nc(C2CC2)n[nH]1 95478364 HPFIOEWVZNMBLM-UHFFFAOYSA-N 273.300 0.913 0 40 CCAB COc1cc(CCC(=O)N2CCC(C(=O)O)CC2)on1 96232419 OVKFRGWYUWLVRS-UHFFFAOYSA-N 282.296 0.939 0 40 CCAB CN(C)Cc1cn2c(n1)CN(Cc1cnn(C)c1)CC2 96197148 ILSGGELKAVUKPF-UHFFFAOYSA-N 274.372 0.694 0 40 CCAB C[C@@H]1CCN(C)c2ccccc2N1C(=O)Cn1cnnn1 96425351 MYYYEXWAGVQPQZ-LLVKDONJSA-N 286.339 0.935 0 40 CCAB CN(C)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)C[C@H]1O 257338734 YYTTUMYSDGFWIV-CHWSQXEVSA-N 266.316 0.502 0 40 CCAB O=C(Cn1cccn1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257267258 MGORJEZGVCOSRF-AAEUAGOBSA-N 265.313 0.026 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)CN2CCCC2=O)n1 257220661 DLPUHNHZTJFJLZ-NSHDSACASA-N 292.339 0.240 0 40 CCAB Cc1ocnc1C(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 257288683 PVDSXEJKDIABRH-CKYFFXLPSA-N 276.296 0.674 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)CCn1ccnc1 257302011 SAZGAKGNAPDVNY-GFCCVEGCSA-N 289.339 0.905 0 40 CCAB CN(C)Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cc1 257286241 PKVXFJKKJRWXOZ-HUUCEWRRSA-N 291.395 0.495 0 40 CCAB O=C(c1ccon1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257297357 RGXLGUSXPQFRQM-JQWIXIFHSA-N 252.270 0.431 0 40 CCAB O=C(COc1cccc(F)c1)N[C@@H]1CC[C@@H](O)[C@@H]1O 257234250 GSTSESOROACMFK-NQBHXWOUSA-N 269.272 0.205 0 40 CCAB COCC(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1 257250196 JLLULNMHWUKPPM-LBPRGKRZSA-N 292.326 0.327 0 40 CCAB N[C@@H]1Cc2ccc(S(=O)(=O)N3CCOCC3)cc2C1 257301290 RXUOCDCSEGYONB-GFCCVEGCSA-N 282.365 0.133 0 40 CCAB CN(C)C(=O)[C@H]1CN(C(=O)C2CCC2)Cc2ccnn21 575403485 FUBFCWSOVAOUCU-GFCCVEGCSA-N 276.340 0.655 0 40 CCAB CN(C(=O)/C=C/c1ccnn1C)[C@@H]1CCC[C@@H](O)[C@@H]1O 585290498 XENVEPQOFFHISZ-MBWJUEOUSA-N 279.340 0.166 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(Cc2ccncc2)C1 585275245 BAUZIZJDXYPWIX-HNNXBMFYSA-N 277.368 0.935 0 40 CCAB COCCNC(=O)N1CCCN([C@@H]2CCSC2)CC1 1565522256 LXEAJRYZHCJXHG-GFCCVEGCSA-N 287.429 0.856 0 40 CCAB Cn1cnc(S(=O)(=O)N2C[C@H]3CN(C4CC4)C[C@@H]3C2)c1 585384204 UDXBQEVKXZSBSA-GHMZBOCLSA-N 296.396 0.135 0 40 CCAB CN(C)C(=O)CNC(=O)[C@]1(C)CC1(Cl)Cl 40465463 PHRBKFKMOYXYCS-QMMMGPOBSA-N 253.129 0.775 0 40 CCAB Cc1nnc(CN2CCN(c3cnsn3)CC2)n1C 1889083325 URASCVHZJGKTIL-UHFFFAOYSA-N 279.373 0.297 0 40 CCAB O=c1oc(C[C@@H](O)CO)cc2cc(O)cc(O)c12 148004692 VILYFHCPBMAWFN-MRVPVSSYSA-N 252.222 0.100 0 40 CCAB biogenic,in-vitro CCN1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1 13639763 ZWYTZPDMHYYSCX-UHFFFAOYSA-N 276.262 0.931 0 40 CCAB CN(C)[C@H]1COC2(CCN(C(=O)[C@H]3CCOC3)CC2)C1 1565552456 VCJRUCKMRUWWBX-QWHCGFSZSA-N 282.384 0.735 0 40 CCAB CS(=O)(=O)NC[C@@H](CC(=O)O)c1ccccc1 76308005 WCUAQKXXAFZKAJ-SNVBAGLBSA-N 257.311 0.794 0 40 CCAB COc1ccccc1COC[C@H](O)CN1CCOCC1 40459195 UWWYJYZCDNTZOW-CQSZACIVSA-N 281.352 0.905 0 40 CCAB O=S1(=O)CC[C@H](S(=O)(=O)c2ccc(F)cc2)C1 11567865 BBZZJBZSNFINAZ-JTQLQIEISA-N 278.326 0.787 0 40 CCAB in-vitro Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1C(N)=O 36983827 YSLGSHUCSBIJHX-UHFFFAOYSA-N 297.380 0.078 0 40 CCAB O=C(O)C(=O)NCCNC(=O)c1cc2ccccc2[nH]1 20735194 CKKUBOASOJTEBY-UHFFFAOYSA-N 275.264 0.099 0 40 CCAB CCCCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1712851 IBYWDJURAOCAJV-UHFFFAOYSA-N 294.355 0.930 0 40 CCAB CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC 362840 IFKONSNZKOONAJ-UHFFFAOYSA-N 279.344 0.300 0 40 CCAB CNC(=O)NC(=O)COC(=O)c1ccccc1C 3487210 LUVVUWLJBXMPME-UHFFFAOYSA-N 250.254 0.607 0 40 CCAB NC[C@H]1CN(C(=O)c2ccc(F)cc2F)CCO1 41161776 WQTAIJYPHVRHQH-VIFPVBQESA-N 256.252 0.765 0 40 CCAB CN(CCN1C(=O)c2ccccc2C1=O)CC(=O)N(C)C 7592545 UFNMKYJKWHOMAR-UHFFFAOYSA-N 289.335 0.303 0 40 CCAB CCn1c(=O)n(CC(=O)N(C)OC)c2ccccc21 32847861 HGEYAGDPFAVBJV-UHFFFAOYSA-N 263.297 0.843 0 40 CCAB CN(C)C(=O)COc1cc(C(=O)NC2CCCC2)nn1C 57355279 ZBZXGIBNVFGRCE-UHFFFAOYSA-N 294.355 0.560 0 40 CCAB COc1cccc(C[C@@H](C(=O)O)N2CCN(C)CC2)c1 57575206 JVSYEYRZNIKLHC-AWEZNQCLSA-N 278.352 0.938 0 40 CCAB CN1CC(=O)N(C)c2nc(Br)n(C)c2C1=O 504321 XVWZIGNGYDCYFP-UHFFFAOYSA-N 287.117 0.231 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc(F)cc1F 9915492 RNIHUGNUMOIFSU-ZCFIWIBFSA-N 258.224 0.400 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)c1ccccc1-n1cnnn1 89938684 MJWOVTWJLPFHSW-LLVKDONJSA-N 286.339 0.438 0 40 CCAB C[C@@H](NC(=O)Cc1coc(-c2ccccc2)n1)C(N)=O 53331568 SZLWSUAVEVCZDC-SECBINFHSA-N 273.292 0.874 0 40 CCAB CCN(C[C@H]1CCCO1)C(=O)[C@@H]1CCN(C)C(=O)C1 53427837 OWOCPDQBITUUJS-VXGBXAGGSA-N 268.357 0.882 0 40 CCAB CCOC(=O)C(=O)c1c(O)on[n+]1-c1ccccc1 22864575 SOBAWFTZHGIDIC-UHFFFAOYSA-O 263.229 0.403 0 40 CCAB Cc1nc2c(c(C)c1CNC(=O)NC1CC1)c(=O)[nH]n2C 75613027 JPBQZVCSTGPCHA-UHFFFAOYSA-N 289.339 0.840 0 40 CCAB C[C@H](O)CN1CCN(c2ncnc3c2CCC3)C[C@@H]1C 106839998 CSSKSQMQYDESAU-RYUDHWBXSA-N 276.384 0.857 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)NC[C@H](C2CC2)N(C)C)C1 55719102 AGGPGOYFIKFZQQ-UONOGXRCSA-N 281.400 0.701 0 40 CCAB CCCCn1c(S)nc2c1c(=O)n(C)c(=O)n2C 2144427 KACXGTLTRSDZAJ-UHFFFAOYSA-N 268.342 0.523 0 40 CCAB biogenic CC(=O)N1CCCN(S(=O)(=O)N(C)C(C)C)CC1 44937272 UINXYKMPQJMYSL-UHFFFAOYSA-N 277.390 0.126 0 40 CCAB C[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)[C@@H](C)CO1 45448634 DJZXKNKXGMNZAQ-IUCAKERBSA-N 253.302 0.230 0 40 CCAB CC1CCC(NC(=O)[C@@H](C)NC[C@@H]2CN(C)CCO2)CC1 69565058 UXWMHRVGOWBWCO-HXSCFSKGSA-N 297.443 0.990 0 40 CCAB Cc1ccc(N2C(=O)C[C@H](N3CCC(=O)N3)C2=O)cc1 18088207 JVVKZBLHCPTWQB-NSHDSACASA-N 273.292 0.364 0 40 CCAB CC(=O)N[C@@H]1C(=O)N=C(S)N(c2ccccc2)C1=O 18093918 FGJKWGVMILOKTD-SECBINFHSA-N 277.305 0.350 0 40 CCAB COC(=O)CNC(=O)COc1ncnc2sccc12 6561733 IWYHXCVVWHUQRP-UHFFFAOYSA-N 281.293 0.359 0 40 CCAB CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1C 4811599 OCWRIZLQAKGMPN-KMUQISDUSA-N 286.324 0.705 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N(C)Cc1ccc(OC)cc1 7652710 POKSNYORZDPQEU-SNVBAGLBSA-N 279.340 0.971 0 40 CCAB CC(C)OCCS(=O)(=O)N1CC[C@@H](C(=O)O)C1 93665502 BYTXLOYSRTVKKS-SECBINFHSA-N 265.331 0.148 0 40 CCAB COc1c(NC(=O)C(=O)NCC2CCC2)c(C)nn1C 84013622 XOSJFSOORDIWDU-UHFFFAOYSA-N 280.328 0.592 0 40 CCAB CN1CCN(C(=O)C[C@H]2COc3ccccc3O2)CC1 19874591 FRSIOLNYJUMIKE-LBPRGKRZSA-N 276.336 0.991 0 40 CCAB Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)nc1 96429111 CZEWSSLSVZTKEP-UHFFFAOYSA-N 290.367 0.964 0 40 CCAB CCc1noc([C@H](C)N2CCO[C@H](Cn3cncn3)C2)n1 71876571 GMOYGCVALXVSQX-QWRGUYRKSA-N 292.343 0.686 0 40 CCAB COCCOc1ccccc1[C@H]1NC(=O)CN1C 89374855 VWOPZDUGJILTED-ZDUSSCGKSA-N 250.298 0.772 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H]2c2[nH]ncc2C(N)=O)n1 72388635 VAGAVPHYKDMLAR-SNVBAGLBSA-N 288.311 0.219 0 40 CCAB Cc1cccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)c1C 78401797 HBYJVZFNUJZZDW-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB Cn1c(=O)[nH]cc(C(=O)Nc2cccc3cccnc23)c1=O 70631633 YIWNSKNFUDGFEK-UHFFFAOYSA-N 296.286 0.874 0 40 CCAB NC1=N[C@H](c2cccc3nsnc23)NC(=S)N1 34926996 JOZJKLRPWLIAGT-ZETCQYMHSA-N 264.339 0.482 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)Cc2ccccc2)CCO1 72355815 XMKGJFPQYUZGOW-OAHLLOKOSA-N 276.336 0.593 0 40 CCAB O=C(N[C@H]1CCc2n[nH]c(=O)cc2C1)c1cc(C2CC2)n[nH]1 225785975 OSZKNUYPXJIRDX-JTQLQIEISA-N 299.334 0.658 0 40 CCAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)C 42012427 DXBFAJXKNDZSDZ-CYBMUJFWSA-N 296.392 0.851 0 40 CCAB CC(C)CN1CCN(c2nccnc2N(C)C)CC1=O 195571702 NHLFUBOYSBKIAG-UHFFFAOYSA-N 277.372 0.847 0 40 CCAB COC[C@H]1CN(c2cc(OC)ncn2)Cc2cncn2C1 96216748 MARNXJHQOWOJOR-NSHDSACASA-N 289.339 0.965 0 40 CCAB O=C(NC[C@@H]1CC[C@H]2NCCO[C@H]12)c1ccco1 96250288 BQSNSVHNVGFPOD-HOSYDEDBSA-N 250.298 0.776 0 40 CCAB CNC(=O)[C@H]1CCNC[C@@H]1NC(=O)OC(C)(C)C 96510349 IUPZKWSGXALYCA-IUCAKERBSA-N 257.334 0.235 0 40 CCAB O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1Cc1ccncc1 96245145 FIFKYQGFRQPQFW-KGLIPLIRSA-N 295.346 0.966 0 40 CCAB Cn1cc(N2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C2=O)cn1 96245244 BRGCLKXRNGTUBE-WFASDCNBSA-N 297.362 0.910 0 40 CCAB COCC[C@@H]1CO[C@]2(CCN(C(=O)Cn3cccn3)C2)C1 96072111 KCJZIZWVACPOOC-DZGCQCFKSA-N 293.367 0.927 0 40 CCAB Cc1ncsc1C(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1 257214409 CLWHGULULXDXQG-IUCAKERBSA-N 281.337 0.181 0 40 CCAB O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1cncs1 257342412 ZOMGQTCFQGXPLJ-NQMVMOMDSA-N 256.327 0.537 0 40 CCAB O=C(NCCCn1cncn1)c1ccc2c(c1)OCO2 41861967 FBJAVYSZAPALJC-UHFFFAOYSA-N 274.280 0.827 0 40 CCAB Cc1cnc(C(=O)NCc2nc(-c3cnn(C)c3)no2)cn1 390829130 CXAYDLQJVAGLAN-UHFFFAOYSA-N 299.294 0.499 0 40 CCAB COC[C@H]1CCC[C@@]12CN(C(=O)C1CC(O)C1)CCO2 585102560 UGESWOPSHUOVHT-HNQLUHSGSA-N 283.368 0.801 0 40 CCAB CCc1cc(C(=O)N2CC[C@@H](OC)[C@H](CC(N)=O)C2)no1 585276336 IHUWFWFLQXQLLW-BXKDBHETSA-N 295.339 0.590 0 40 CCAB CN(CC(F)(F)F)C(=O)CN1CCC[C@H]1CO 69743652 RVMPPYUWVPHYKK-QMMMGPOBSA-N 254.252 0.464 0 40 CCAB COCC(=O)N1CCCN([C@H]2CCSC2)CC1 1565522133 RHCTXEKXVGWLHY-NSHDSACASA-N 258.387 0.673 0 40 CCAB CC(C)OC[C@@H](O)CN1CCN(c2ccncc2)CC1 96473813 PUXDRODJJKNGBN-HNNXBMFYSA-N 279.384 0.990 0 40 CCAB CN(CC(C)(C)S(C)(=O)=O)c1ncnc(N)c1Cl 225483754 BQLRKTOZCXWHTF-UHFFFAOYSA-N 292.792 0.972 0 40 CCAB COC(=O)[C@]1(NC(=O)OC(C)(C)C)[C@H]2CCNC[C@@H]21 214997681 QCKSRRFRMHGJEZ-RVBZMBCESA-N 270.329 0.662 0 40 CCAB C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@H]12 3872559 HGGAKXAHAYOLDJ-UYQHSLLGSA-N 285.321 0.374 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@]2(CNC(=O)CO2)C1 306983484 SWVULFQUPHTWBI-ZDUSSCGKSA-N 270.329 0.903 0 40 CCAB O=C(c1ccccn1)N1CC2(CC(=O)N(CC3CC3)O2)C1 1549162484 QSCKQUCMCQWINB-UHFFFAOYSA-N 287.319 0.850 0 40 CCAB CN(C)CCNC(=O)c1ccc2c(c1)OCCO2 6878677 ORKIVXGKXDDURQ-UHFFFAOYSA-N 250.298 0.749 0 40 CCAB O=C(NC1CCCC1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 5494814 CYEWXIMQAJUNGL-YTWAJWBKSA-N 251.282 0.699 0 40 CCAB CCn1c(=O)[nH]c2c(C(N)=O)nc(-c3cccs3)nc21 12114162 SELSDFRRYCFLPT-UHFFFAOYSA-N 289.320 0.967 0 40 CCAB O=C(Cn1ncc2cccn2c1=O)OC[C@H]1CCCO1 12156302 FQZUSMYBVLDIFS-LLVKDONJSA-N 277.280 0.218 0 40 CCAB O=C(C1CC1)N1CCc2c(nc(-c3cnccn3)[nH]c2=O)C1 19403818 CNWHOCCVXJHSRN-UHFFFAOYSA-N 297.318 0.522 0 40 CCAB CN1CCC(C(=O)NCCCn2ccnc2)CC1 201736118 KYJOTMRYVIXLRE-UHFFFAOYSA-N 250.346 0.731 0 40 CCAB COCCN1C(=O)C[C@H]2[C@H](CNC(=O)COC)[C@@H](C)C[C@H]21 1775964310 DHUKNNJSSOCPAU-WUHRBBMRSA-N 298.383 0.269 0 40 CCAB biogenic,in-vitro Cc1occc1C(=O)N1CCC2(CC1)NC(=O)NC2=O 21474297 KHPGNBOTURCTJN-UHFFFAOYSA-N 277.280 0.402 0 40 CCAB CC1CC(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)C1 1565552913 CTYTVGPKDQZGTO-UHFFFAOYSA-N 286.397 0.526 0 40 CCAB CC1CC(C(=O)N2C[C@H]3ON=C(C(=O)NC4CC4)[C@H]3C2)C1 1565544762 QJZZAJASGNJPFT-CHCPCTANSA-N 291.351 0.524 0 40 CCAB Cc1cc(N2CCOCC2)nc(SCC(=O)O)n1 128036 HPHQJXBLTTXGLW-UHFFFAOYSA-N 269.326 0.798 0 40 CCAB CCn1nc(NC(=O)c2nccnc2C(=O)O)cc1C 32090157 OWPCDNAALWDQCH-UHFFFAOYSA-N 275.268 0.952 0 40 CCAB Fc1ccc(Nc2nc3nonc3n3nnnc23)cc1 267143 MMEZWODILZBXHR-UHFFFAOYSA-N 272.203 0.938 0 40 CCAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)cc1 101357533 XQMRTOHPXYYRQT-DDHJBXDOSA-N 285.255 0.828 0 40 CCAB COCCCC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69778336 IMPVNHXEFIYGCR-ZDUSSCGKSA-N 286.416 0.964 0 40 CCAB CN(C)CCCNc1c(NCc2cccnc2)c(=O)c1=O 101681977 BOXUZIYFBTXQMO-UHFFFAOYSA-N 288.351 0.653 0 40 CCAB Cn1cnc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1 51952526 SDAPLADFPFYVJC-UHFFFAOYSA-N 281.293 0.919 0 40 CCAB CC(C)(CN1C(=O)c2ccccc2C1=O)[C@H](O)C(=O)O 360736 GZASPPHJEGHFNI-SNVBAGLBSA-N 277.276 0.754 0 40 CCAB CC(=O)c1ccc(OC[C@@H](O)CNC(C)(C)CO)cc1 2684796 FUOXJRANDACKPG-ZDUSSCGKSA-N 281.352 0.989 0 40 CCAB CCONC(=O)CCN1C(=O)NC2(CCCCC2)C1=O 32848376 GDTPQZKLNCYYKO-UHFFFAOYSA-N 283.328 0.699 0 40 CCAB C[C@H]1CN([C@H](C)CNC(=O)c2ccc[nH]c2=O)C[C@@H](C)O1 32828528 JNKZHCZZKGRSQH-UTUOFQBUSA-N 293.367 0.602 0 40 CCAB C[C@@H]1CCCC[C@H]1OCCNC(=O)[C@@H]1CCC(=O)N1 60574782 HUMQFIHXLLZRTI-GRYCIOLGSA-N 268.357 0.977 0 40 CCAB CCN1CCN(CC(=O)Nc2ccc(F)c(N)c2)CC1 22211367 XNAJOMBIZKXPKP-UHFFFAOYSA-N 280.347 0.984 0 40 CCAB in-vitro C[C@H]1CCCCN1CCNC(=O)[C@@H]1CCS(=O)(=O)C1 46859699 KGBWEYUBPHJJKM-NWDGAFQWSA-N 288.413 0.412 0 40 CCAB OC[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 100716918 GKFSJWRNCCEHKK-LKBMUVTJSA-N 285.137 0.607 0 40 CCAB Cc1cc(C)n(CCCNC(=O)c2ccc(=O)n(C)n2)n1 23246835 LAMJMLCBFPRMHJ-UHFFFAOYSA-N 289.339 0.414 0 40 CCAB NC(=O)[C@@H](NC(=O)c1ccc[nH]c1=O)c1ccccc1 54704043 RKJHQQAJVIQTJP-NSHDSACASA-N 271.276 0.331 0 40 CCAB CCCC[C@@H](C(=O)Nc1cc(C)on1)N1CCNC(=O)C1 25381289 LGHPDSMSPHXQQG-NSHDSACASA-N 294.355 0.912 0 40 CCAB CC[C@H]1CN(C(=O)c2ccon2)CCN1C[C@H](C)O 107506491 VGQCIKVDEUPKRI-QWRGUYRKSA-N 267.329 0.592 0 40 CCAB COCCCN1C[C@@H](N2CCCN(C(C)=O)CC2)[C@H](C)C1 107504335 XDXCPHUFXXUFTA-GDBMZVCRSA-N 297.443 0.897 0 40 CCAB C[C@H](C(=O)NCCc1ccc2c(c1)OCO2)n1cncn1 27582431 UINAPOSJACYKDP-SNVBAGLBSA-N 288.307 0.927 0 40 CCAB O=C(NC1=NCCS1)[C@H]1CC(=O)N(Cc2ccco2)C1 44817146 UGIBGYUAIGATLD-VIFPVBQESA-N 293.348 0.847 0 40 CCAB Cc1ccnc(NC(=O)Cn2nc3ccccn3c2=O)c1 58244644 XPUHZHOTAVSBDP-UHFFFAOYSA-N 283.291 0.838 0 40 CCAB CN(C)CCCNC(=O)c1nc2ccccc2c(=O)n1C 36358790 ODGRGWYDEMLIGH-UHFFFAOYSA-N 288.351 0.615 0 40 CCAB COc1ccc(CCNC(=O)C(=O)NC(C)C)cc1OC 2414883 DTKIQSGVRXHSFZ-UHFFFAOYSA-N 294.351 0.887 0 40 CCAB biogenic COCCNC(=O)c1ccccc1S(C)(=O)=O 48355671 ZJUFDVBBODDIJA-UHFFFAOYSA-N 257.311 0.466 0 40 CCAB Cc1ncsc1C(=O)N1CCC2(CC1)NC(=O)NC2=O 48364098 WGJNFPODUFSBMH-UHFFFAOYSA-N 294.336 0.266 0 40 CCAB COC(=O)c1sc2nc(C)[nH]c(=O)c2c1CC(=O)O 3888512 HBLCXFWCGIGZMO-UHFFFAOYSA-N 282.277 0.707 0 40 CCAB NC(=O)COc1cccc(CN2CCc3cncnc3C2)c1 69582610 MRLDZZRUQOEYFJ-UHFFFAOYSA-N 298.346 0.899 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2cc(C)no2)CC1 5006775 PLIYCMYSXZZCFD-UHFFFAOYSA-N 267.285 0.897 0 40 CCAB CC(=O)N[C@@H](CC(=O)O[C@H](C)C(N)=O)c1ccccc1 4220046 KXROHYHIVQXBEV-SKDRFNHKSA-N 278.308 0.671 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)NCCCn1cccn1 65467356 CCLWTVJCRDFMIQ-LBPRGKRZSA-N 264.329 0.400 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CCSC)CC1 69901710 QUWNNXUUCMJZLY-LLVKDONJSA-N 260.403 0.655 0 40 CCAB CNC(=O)c1nnn(-c2cccc(Cl)c2)c1N 9047463 ADXDLANIWZUQSK-UHFFFAOYSA-N 251.677 0.863 0 40 CCAB COCc1cc(C(=O)N2CCCC[C@H]2C(=O)O)no1 90253231 CDIJJWJLAKOABJ-JTQLQIEISA-N 268.269 0.900 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1cc(F)cc(F)c1 9497707 OJZUSVGCVKXTRS-UHFFFAOYSA-N 278.280 0.331 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)c1cccc(-n2cccn2)c1 78998455 OVROWWNJVRBFOJ-UHFFFAOYSA-N 284.279 0.214 0 40 CCAB Cn1cc([C@H]2CCCN2C(=O)CN2CSCC2=O)cn1 71796946 PVEAWKYDXGHLTM-LLVKDONJSA-N 294.380 0.617 0 40 CCAB CC(C)c1nccc(N2CCOC[C@@H]2C(N)=O)n1 97086071 WODIGTKKVFUTBK-SECBINFHSA-N 250.302 0.291 0 40 CCAB Cc1nscc1C(=O)NCCN1C(=O)CCC1=O 95458638 FKIVMWLOONEQMD-UHFFFAOYSA-N 267.310 0.330 0 40 CCAB O=C(O)c1nc(N2CCOCC2)ncc1Br 26439212 ATSIAONGPMEGMG-UHFFFAOYSA-N 288.101 0.774 0 40 CCAB COC[C@@H](C)NC(=O)c1csc(NC(C)=O)n1 32660580 POBZLOSJZOKQLI-ZCFIWIBFSA-N 257.315 0.866 0 40 CCAB CC[C@@H]1C[C@H](C(=O)NC(C)(C)CC(N)=O)CCO1 184607008 SJQMZKLWKIGHGF-NXEZZACHSA-N 256.346 0.962 0 40 CCAB O=C(O)c1ccnc(N2CCS(=O)(=O)CC2)c1 36163159 BLFMMUIYQCSCAJ-UHFFFAOYSA-N 256.283 0.015 0 40 CCAB O=C(Cc1n[nH]c(-c2cccnc2)n1)NC[C@H]1CCCO1 32607591 SESQXJHGERSWPN-LLVKDONJSA-N 287.323 0.704 0 40 CCAB NC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218000549 NNNWHVTWPHHPIU-ZJUUUORDSA-N 260.746 0.542 0 40 CCAB CCOC[C@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218076647 FBECYBTWPPWKOZ-RDBSUJKOSA-N 299.392 0.940 0 40 CCAB O[C@@H](COCCOc1ccc(F)cc1)CN1CCOCC1 38642099 WAQKVWPROBHJLT-CQSZACIVSA-N 299.342 0.914 0 40 CCAB CC(=O)N1CCN([C@H](C)C(=O)NCc2ccccc2)CC1 37185772 WCKZCDXBUMULLU-CYBMUJFWSA-N 289.379 0.855 0 40 CCAB CC(=O)N1CCO[C@@H](c2ccnc(N(C)C)n2)C1 72382248 BGUIHVKZRLQUTA-LLVKDONJSA-N 250.302 0.462 0 40 CCAB CC(=O)N(C)[C@@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79417892 UKJBYVQEHLFVTB-NEPJUHHUSA-N 255.362 0.439 0 40 CCAB COc1cccc(CCS(=O)(=O)N2CCOCC2)c1 49597408 ATMFCWKJIQOORE-UHFFFAOYSA-N 285.365 0.900 0 40 CCAB CS(=O)(=O)NC(=O)CCNC(=O)C[C@@H]1C=CCCC1 193009290 QENCNCIAZVSVOG-SNVBAGLBSA-N 288.369 0.315 0 40 CCAB CC(=O)N1CCN(C(=O)[C@@H](C)OCC(F)(F)F)CC1 40092886 CBYMJRCFQZSMHL-MRVPVSSYSA-N 282.262 0.645 0 40 CCAB Nc1cnc(N2CCN(c3ccccn3)CC2)nc1 40455156 DDPBUDJROHZNBY-UHFFFAOYSA-N 256.313 0.780 0 40 CCAB CCCOC(=S)NC[C@H]1CCS(=O)(=O)C1 40166719 ZXTVWJHNFVUSHI-MRVPVSSYSA-N 251.373 0.722 0 40 CCAB CCNC(=S)Nc1nc(C)cc(N2CCOCC2)n1 225883439 WHJHUMQCLZZMCV-UHFFFAOYSA-N 281.385 0.928 0 40 CCAB O=C(NCCCc1cnc2ncnn2c1)c1ccccn1 225640942 MOIIHESWDCNQJJ-UHFFFAOYSA-N 282.307 0.882 0 40 CCAB Cc1nc(N2CCC[C@@H](C(=O)O)C2)n(C)c(=O)c1C 96516782 CNSYPWXLPJYRMD-SNVBAGLBSA-N 265.313 0.698 0 40 CCAB Cn1c(=O)n([C@@H]2CCCNC2)c(=O)c2sccc21 96516023 WBUBVNHSLTXJCW-MRVPVSSYSA-N 265.338 0.686 0 40 CCAB CCOCc1nnc2n1CCN(C(=O)c1cc[nH]n1)CC2 96084564 SMWQYYBHTVRMIO-UHFFFAOYSA-N 290.327 0.236 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1c1cc(O)n2ccnc2n1 257279656 OHPKSPCTWQULIA-JTQLQIEISA-N 296.352 0.922 0 40 CCAB CCCCS(=O)(=O)NC[C@@H](C)CN1CCOCC1 41529603 GGVXKSFOQOQOHV-GFCCVEGCSA-N 278.418 0.674 0 40 CCAB Cn1ncc(CNCCN2CCOCC2)c1C(F)(F)F 256053635 SFBKAMSJMOIZGG-UHFFFAOYSA-N 292.305 0.861 0 40 CCAB CC(=O)NC(=O)[C@@]1(CCCc2cnccn2)CCN1 257228029 FSAFSOLHDOIUDN-CYBMUJFWSA-N 262.313 0.194 0 40 CCAB CN(C(=O)C1CCC(F)(F)CC1)[C@@H]1COC[C@@H](O)[C@H]1O 585286558 LCIZHFWUGJCOER-MXWKQRLJSA-N 293.310 0.391 0 40 CCAB Cc1cc(C)c(CNC(=O)c2c[nH]c(C(N)=O)c2)c(=O)[nH]1 65522260 XVTHSPWGRZSNHN-UHFFFAOYSA-N 288.307 0.349 0 40 CCAB CCC(=O)N1CCN(c2cc(N(C)C)cnn2)CC1 96098669 AOSYZYDODBYZPY-UHFFFAOYSA-N 263.345 0.601 0 40 CCAB Cn1cnn(Cc2nnc(-c3cccs3)o2)c1=O 95442546 BGAZGMQZETXNBI-UHFFFAOYSA-N 263.282 0.742 0 40 CCAB CCOCCN1CCC[C@H](CNS(C)(=O)=O)C1 96421068 QOPJCUSTGTWKPJ-LLVKDONJSA-N 264.391 0.284 0 40 CCAB O=C1OC[C@@]2(CO)COC[C@@H](Cc3ccccc3)N12 1772820917 ROGPGZMMPWOVDG-TZMCWYRMSA-N 263.293 0.811 0 40 CCAB CCOC(=O)CSc1nc2nc(C)cc(O)n2n1 16682869 UYLYHBCDGQQHRD-UHFFFAOYSA-N 268.298 0.794 0 40 CCAB COCCCNc1ncc(C(=O)O)c(COC)n1 169751221 HLVSDZCIOQAIEF-UHFFFAOYSA-N 255.274 0.770 0 40 CCAB Cc1cc(C)nc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1 1889095433 CXIMHLHBCQMNDW-ZDUSSCGKSA-N 290.367 0.921 0 40 CCAB Cc1ccnc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1 1889095473 JPJJGZYQEAZUBI-LBPRGKRZSA-N 276.340 0.613 0 40 CCAB Cc1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)ncn1 1259280124 FNVLMUOHZFWAFH-UHFFFAOYSA-N 296.396 0.836 0 40 CCAB O=C(O)[C@H]1CC12CCN(C(=O)[C@H]1COCCO1)CC2 262408542 IQZSEVKGRJTYAW-NXEZZACHSA-N 269.297 0.115 0 40 CCAB CNC(=O)C(=O)NC[C@@](O)(c1ccsc1)c1ccco1 244933276 CKCWYYIYUWZOLJ-CYBMUJFWSA-N 294.332 0.439 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@@H]2C1 1565550720 HBFNPMZZZUYQQZ-QMIVOQANSA-N 294.395 0.448 0 40 CCAB COCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 4165382 BKEADGJUPIZJRZ-LBPRGKRZSA-N 281.333 0.977 0 40 CCAB CC(=O)N(C)[C@@H]1CCN(c2c(C)c(C)nc3ncnn23)C1 1062863868 BVIUBGOMMAFTHV-GFCCVEGCSA-N 288.355 0.798 0 40 CCAB Cc1ccc(=O)n(CC2CN(c3ncnc4c3CCC4)C2)n1 585603114 JHVMLBOEHOPUQR-UHFFFAOYSA-N 297.362 0.967 0 40 CCAB O=C(NC[C@]1(OCCO)CCOC1)[C@@H]1CC=CCC1 617716912 ZDAFLBMQABALQY-TZMCWYRMSA-N 269.341 0.627 0 40 CCAB CC[C@@H](CO)NS(=O)(=O)c1ccc(NC(C)=O)cc1 29136 SFRGDEGBGQJQCB-JTQLQIEISA-N 286.353 0.694 0 40 CCAB COC(=O)C1CCN(C(=O)CSc2nccn2C)CC1 40456833 TYPBUUUPIWWLBM-UHFFFAOYSA-N 297.380 0.924 0 40 CCAB CCN(CC)C(=O)N1CCN(Cc2nnc(C)o2)CC1 40513726 YPDWQORUMAYBBX-UHFFFAOYSA-N 281.360 0.957 0 40 CCAB CC(=O)c1ccc(N[C@@H]2C[C@H](O)[C@@H](O)CO2)cc1 812230 SQBWBPBOWMPMLI-AVGNSLFASA-N 251.282 0.769 0 40 CCAB CN1C(=O)CC(C(=O)O[C@H]2CN3CCC2CC3)CC1=O 1669004 GFRDYTOOPXKFLG-NSHDSACASA-N 280.324 0.019 0 40 CCAB COC(=O)Cc1cc(O)c(C(=O)OC)c(O)c1C(=O)OC 1728895 LJNREXHVXGSNPW-UHFFFAOYSA-N 298.247 0.387 0 40 CCAB NC(=O)c1ccc[n+](Cc2nc3ccsc3c(=O)[nH]2)c1 21323560 CJKKMWXBIPNXNZ-UHFFFAOYSA-O 287.324 0.419 0 40 CCAB COCCn1nnnc1SCC(=O)N1CCCCC1 4399839 QTMPDSSJPQEBQO-UHFFFAOYSA-N 285.373 0.424 0 40 CCAB CC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@H]2[C@H](O)CO)O1 4829158 UISOMPJTKIBFPF-XFWSIPNHSA-N 262.302 0.011 0 40 CCAB Nc1cc(=O)[nH]c(SCC(=O)NCc2cccnc2)n1 2709283 SKDDTQYSUBWHTM-UHFFFAOYSA-N 291.336 0.156 0 40 CCAB CC(=O)N(C(C)=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O 104214377 VDIJSDAEXYFYRU-QRNINRFLSA-N 288.303 0.350 0 40 CCAB CCOC(=O)CN(C)C(=O)c1cnn2c(C)cc(C)nc12 42694682 BWPNNEXBSLZXPB-UHFFFAOYSA-N 290.323 0.981 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC(=O)C(Cl)(Cl)Cl)CN1 42768694 CMFJUIGXXXUABH-WHFBIAKZSA-N 290.530 0.803 0 40 CCAB Cc1nc(C(=O)O)nn1-c1nnc(C(F)(F)F)[nH]1 12505339 PXSFXJSQKPCBBP-UHFFFAOYSA-N 262.151 0.411 0 40 CCAB CC(C)C(=O)N[C@H]1[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21 107253862 FBETWPZDFUQYPO-ITGUQSILSA-N 262.357 0.623 0 40 CCAB CNC(=O)c1cccc(CNC(=O)c2ccc(=O)[nH]n2)c1 25564401 KFBCQRIWYXAXDY-UHFFFAOYSA-N 286.291 0.060 0 40 CCAB c1cc[n+](CCOCCOCC[n+]2ccccc2)cc1 1634161 MHTJMGWBSAUUPC-UHFFFAOYSA-N 274.364 0.995 0 40 CCAB CC(C)[C@@H]1C(=O)NCCN1C(=O)NC[C@@H]1CCCO1 78813409 RVYCNMHQVARQFG-WDEREUQCSA-N 269.345 0.331 0 40 CCAB O=C(CN1CCNC(=O)C1)NCCc1cccc(Cl)c1 57420785 OXYIAUKJUNPMJT-UHFFFAOYSA-N 295.770 0.431 0 40 CCAB CNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 113956614 SKQLERIZLXUHKM-SSDOTTSWSA-N 292.307 0.865 0 40 CCAB Cc1ccc(S(=O)(=O)NCCN2CCOCC2)c(C)c1 24632413 WAVXWZMHQAVDRK-UHFFFAOYSA-N 298.408 0.914 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 3395008 ZVINSZVTNOMIMT-UHFFFAOYSA-N 287.293 0.211 0 40 CCAB O=C(O)CNC(=O)c1ccc2c(c1)OCCCO2 28313708 RHLUWNYFBIFIBE-UHFFFAOYSA-N 251.238 0.662 0 40 CCAB Cc1ccc(/C=C/C(=O)NCCS(C)(=O)=O)o1 48937498 FWFURFAJCKOKMQ-AATRIKPKSA-N 257.311 0.762 0 40 CCAB COCCNC(=O)[C@@H](C)Oc1cccc(C(=O)O)c1 13317744 DOTHFEVUYFCYAD-SECBINFHSA-N 267.281 0.915 0 40 CCAB COCCCNC(=O)C(=O)Nc1n[nH]c2nc(C)ccc12 13735711 YTDFTSYJFGDQEZ-UHFFFAOYSA-N 291.311 0.358 0 40 CCAB O=S(=O)(NCC1(c2ccccc2)CC1)N1CCOCC1 71794103 WENFJSYGCTWBHL-UHFFFAOYSA-N 296.392 0.885 0 40 CCAB COc1ccc(NC(=O)COCC(=O)O)c(OC)c1 4681391 GOPQMOYRAHOYOJ-UHFFFAOYSA-N 269.253 0.744 0 40 CCAB NC(=O)NC(=O)CSc1nnnn1C1CCCCC1 9218313 VHAQUADWZMBZGC-UHFFFAOYSA-N 284.345 0.465 0 40 CCAB O=C(CN1CCCC1)NC(=O)NCc1ccco1 7785954 DACSLYXNPUJLLS-UHFFFAOYSA-N 251.286 0.701 0 40 CCAB C[C@H](O)CN1CCN(C(=O)CCOCC(F)(F)F)CC1 71871192 XTTSNCJUJMGAEZ-JTQLQIEISA-N 298.305 0.480 0 40 CCAB O=C(NCc1ccccn1)C(=O)Nc1ccncc1 9858946 DBUWIOLCDCGPTF-UHFFFAOYSA-N 256.265 0.732 0 40 CCAB COCCc1noc(CN2CCO[C@H](CN(C)C)C2)n1 72267623 ZQQWSGIIEACOSL-LLVKDONJSA-N 284.360 0.021 0 40 CCAB O=C(O)C[C@H]1C(=O)NN=C2c3ccc(F)cc3N=CN21 72312806 RWZZAOXWVYAMHC-VIFPVBQESA-N 276.227 0.436 0 40 CCAB CCCN(C)S(=O)(=O)N[C@H]1c2ccccc2C[C@@H]1O 95442354 VIHKRPIACQZIEC-STQMWFEESA-N 284.381 0.821 0 40 CCAB CNS(=O)(=O)[C@H]1CCCN(C(=O)C2=CCCCO2)C1 73664680 YVAWQSCKVPOXOX-JTQLQIEISA-N 288.369 0.221 0 40 CCAB CC(C)=CC(=O)O[C@@H](C)C(=O)N1CCC[C@H](C(N)=O)C1 95948029 ZYOYMDGHOYJSAK-QWRGUYRKSA-N 282.340 0.608 0 40 CCAB Cc1ccc(C(=O)N[C@@H](C)CN2CCCC2=O)c(=O)[nH]1 75120657 DIIBDYOCGCWFRX-JTQLQIEISA-N 277.324 0.424 0 40 CCAB CCN(CC)CCN(C)CC(=O)NCCCOC 75147474 UQXFHKBNGRAZNE-UHFFFAOYSA-N 259.394 0.413 0 40 CCAB CN1C(=O)N(CC(=O)NCC2CC2)c2cccnc2N1C 72389541 VDEWNRJWFHCPHD-UHFFFAOYSA-N 289.339 0.831 0 40 CCAB COc1ccc2c(c1)c(=O)cc(C)n2Cc1nnn[nH]1 40175749 HFEGGLMLRYGUJO-UHFFFAOYSA-N 271.280 0.880 0 40 CCAB CCOC(=O)[C@H]1CC(=O)N(CCCN2CCOCC2)C1 45958437 FXPWPGYVGBEQRM-LBPRGKRZSA-N 284.356 0.120 0 40 CCAB CC(C)c1cc(N2CCC[C@H](S(N)(=O)=O)C2)ncn1 96405761 LUCNNXITJGJIKB-JTQLQIEISA-N 284.385 0.857 0 40 CCAB CN(C)C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 96054029 PHSFWPWFAAEPGN-QWRGUYRKSA-N 261.329 0.526 0 40 CCAB CN1CCn2cc(CNc3cc(N(C)C)ncn3)nc2C1 96197535 QIUPTJWFFNLINK-UHFFFAOYSA-N 287.371 0.797 0 40 CCAB O=C(O)[C@@H]1CCN(c2nccnc2-n2cccn2)C1 96517252 QSXYZDFVTRETEM-SECBINFHSA-N 259.269 0.573 0 40 CCAB Cn1cc(CN2C[C@@H]3CN(CC4CCOCC4)C[C@@H]32)cn1 96250899 KPAZCHVZRFHANU-HOTGVXAUSA-N 290.411 0.963 0 40 CCAB O=C(CC1CCCC1)N1CC[C@@](O)(CN2CCOCC2)C1 257312950 UQJSYMXWPDMGFX-MRXNPFEDSA-N 296.411 0.862 0 40 CCAB Cc1ccc2nc(C(=O)N[C@@H]3CCC[C@@H](O)[C@@H]3O)cn2c1 257278254 OBNCVZHYTXAAJB-MPKXVKKWSA-N 289.335 0.647 0 40 CCAB COCCN1CCO[C@H](c2nc(C)cc(O)n2)C1 257315732 VCNZQNTVSCZSIB-JTQLQIEISA-N 253.302 0.510 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O)c1ccncn1 257202851 ANRPBCJFTQRVFF-MRVWCRGKSA-N 290.367 0.584 0 40 CCAB CC[C@@H](C(=O)O)N1CCN(C(=O)c2ccoc2)CC1 252484879 GJWLHASPPICQSG-NSHDSACASA-N 266.297 0.901 0 40 CCAB Cc1nc(O)cc(C2CN(CC3(O)CCOCC3)C2)n1 257250852 JOHUFYWWVRRENR-UHFFFAOYSA-N 279.340 0.431 0 40 CCAB CCc1cc(NC(=O)CCS(C)(=O)=O)nc(C)n1 266062143 IWZGCFQJHAVEMG-UHFFFAOYSA-N 271.342 0.721 0 40 CCAB CCOc1cccc(N2CC[C@H](CN)S2(=O)=O)c1 260775293 PZMDPQYPSBTHIH-GFCCVEGCSA-N 270.354 0.953 0 40 CCAB CC(=O)N1CCC(C(=O)N2CCSCC2)CC1 49213572 JIAGICMAONPZPQ-UHFFFAOYSA-N 256.371 0.820 0 40 CCAB CC(C)(C)CC(=O)N1CCCN(CC(N)=O)CC1 49348784 LOZQFBXOPQJYND-UHFFFAOYSA-N 255.362 0.442 0 40 CCAB CC(C)[C@@H](C(=O)N1CCN(C[C@@H](C)O)CC1)N1CCCC1 69876099 VFPXNEVFYQHSEG-CABCVRRESA-N 297.443 0.632 0 40 CCAB COCCNC(=O)N1CCCN([C@H]2CCOC2)CC1 1565521900 DGOVNZQHFNXRAW-LBPRGKRZSA-N 271.361 0.139 0 40 CCAB CN(C)C[C@@H]1CSCCCN1C(=O)c1ccc(O)nn1 85473126 BDSNZPNKUPSQHY-SNVBAGLBSA-N 296.396 0.692 0 40 CCAB O=c1c(=O)n(C2CC2)ccn1CC1CCOCC1 1888847495 KPYWDMDYERFYFE-UHFFFAOYSA-N 250.298 0.772 0 40 CCAB O=S1(=O)CC[C@H](Sc2nnnn2-c2ccccc2)C1 5685256 FJWKBVJCBPSGJM-JTQLQIEISA-N 296.377 0.942 0 40 CCAB Cc1cc(C)n2nc(C(=O)NCCOC(C)C)nc2n1 19117345 NCTIWPDXILUTLC-UHFFFAOYSA-N 277.328 0.896 0 40 CCAB CCOC(=O)CC(=O)N(C)[C@@H]1CC[S@](=N)(=O)C1 725349044 APBCSHSCQUWONH-RBHXEPJQSA-N 262.331 0.217 0 40 CCAB C[C@@H](O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O 910926253 KZYLWGZBULWLNV-XCBNKYQSSA-N 255.245 0.318 0 40 CCAB C[C@H](Cn1c(=O)[nH]c2ccccc2c1=O)N1CCOCC1 40509306 GGUGOAQSWVGIIZ-LLVKDONJSA-N 289.335 0.411 0 40 CCAB COc1ccc(S(=O)(=O)NC2CC2)cc1-n1cnnn1 1423353 CWSXBNNKQIZICC-UHFFFAOYSA-N 295.324 0.112 0 40 CCAB CCn1nnc2c(N3CCC4(CC3)OCCO4)ncnc21 5250423 YMKZYBHEBSMYNO-UHFFFAOYSA-N 290.327 0.585 0 40 CCAB CC1CCN(S(=O)(=O)N2CCC[C@H](N)C2)CC1 20256113 LQWSYUWDUULXFQ-NSHDSACASA-N 261.391 0.386 0 40 CCAB CCNCCNC(=O)c1c(O)n(C)c2ccccc2c1=O 19735409 FYMYUQZWIUNFKA-UHFFFAOYSA-N 289.335 0.583 0 40 CCAB COc1cccc(C(=O)N2CCN(C=O)CC2)c1OC 496412 KDLGOYFAPFCMTG-UHFFFAOYSA-N 278.308 0.618 0 40 CCAB CCS(=O)(=O)Cc1nnnn1-c1ccccc1 46117423 GJTJBFYCVOHDCM-UHFFFAOYSA-N 252.299 0.597 0 40 CCAB CCn1cc([C@@H]2C(C(N)=O)=C(C)Nc3ncnn32)c(C)n1 20606581 WQFUOQVRQDORDQ-LLVKDONJSA-N 287.327 0.577 0 40 CCAB CN(C(=O)CC[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 46196936 BWCFDYQHTSAYNK-WDEREUQCSA-N 275.370 0.591 0 40 CCAB O=c1[nH]c(O)nc(Cl)c1I 969451 ILEFOSKGSBUFHI-UHFFFAOYSA-N 272.429 0.734 0 40 CCAB biogenic Cn1c(=O)c([S@@](=O)CCO)c(O)c2ccccc21 101492347 YJRRCDIGLNMIGS-GOSISDBHSA-N 267.306 0.344 0 40 CCAB Cc1nc(NC(=O)Cn2ccc(=O)n(C)c2=O)sc1C 32914334 GSFVHKAQMYEFMI-UHFFFAOYSA-N 294.336 0.259 0 40 CCAB CC(=O)N[C@@H](C)C(=O)NC[C@H](CC(C)C)N1CCOCC1 23098414 QARSSUBXPJCGRE-JSGCOSHPSA-N 299.415 0.374 0 40 CCAB CNC(=O)CN1C(=O)[C@@H](C)N(c2ccc(C)cc2)C1=O 23624228 JRMVMBWWCGMSBR-SNVBAGLBSA-N 275.308 0.898 0 40 CCAB COCCS(=O)(=O)N1CCC[C@H]1Cn1ccnc1 76050115 CTUNWAUKXVWDKQ-NSHDSACASA-N 273.358 0.324 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccncc2)[C@@H]2CCO[C@H]12 108525526 KGWAALGXAUNXLQ-YNEHKIRRSA-N 261.325 0.417 0 40 CCAB CC(C)N1CCO[C@H]2CCN(C(=O)c3ccnnc3)C[C@@H]21 108528163 YGOHIGCHQRWOMQ-KBPBESRZSA-N 290.367 0.800 0 40 CCAB CC(=O)N1CCC(NC(=O)N(C)Cc2cnn(C)c2)CC1 43881100 SILHRUFEDOGYFR-UHFFFAOYSA-N 293.371 0.572 0 40 CCAB O=S(=O)(Nc1ncn(-c2ccccc2)n1)c1c[nH]cn1 96007304 XVVBXPCSJLOUKS-UHFFFAOYSA-N 290.308 0.791 0 40 CCAB CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC 1812573 BICTZPOWLJRDKQ-UHFFFAOYSA-N 268.342 0.945 0 40 CCAB C[C@@H](/C(O)=N/S(C)(=O)=O)n1nnc(-c2ccccc2)n1 76758425 UVSVAOCHIINPEX-QMMMGPOBSA-N 295.324 0.817 0 40 CCAB Cc1cc(CN(C)S(=O)(=O)c2cnn(C)c2)no1 44937380 DTTXSVCPNUJVCT-UHFFFAOYSA-N 270.314 0.537 0 40 CCAB C[C@@H](CO)NC(=O)NCc1cccnc1N(C)C 44953902 MOOBQUBKBHQYKH-VIFPVBQESA-N 252.318 0.328 0 40 CCAB O=C(NC[C@H]1CCCO1)N1CCN(c2cnccn2)CC1 48343460 XOUAJQZQDYSWLE-GFCCVEGCSA-N 291.355 0.487 0 40 CCAB O=C(CN1CCC[C@@H](O)C1)NCc1ccccc1F 39987714 VSTDOZNIRYODDC-GFCCVEGCSA-N 266.316 0.899 0 40 CCAB Nc1cc(=O)[nH]c(=O)n1CCc1c[nH]c2ccc(F)cc12 5305991 CWPMGRXWWSGTFB-UHFFFAOYSA-N 288.282 0.982 0 40 CCAB c1cc2c(cc1CCNc1ccc3nnnn3n1)OCCO2 14199953 HWEUZMDYTOOOIO-UHFFFAOYSA-N 298.306 0.945 0 40 CCAB NC(=O)COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 4557539 JGFBUJVHAXPSTO-ONGXEEELSA-N 282.321 0.339 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2ccccc2)N1 4854633 GYFKZFIMZIHUEL-LBPRGKRZSA-N 273.292 0.129 0 40 CCAB C[C@H](O)CN1CCN(C[C@@H](O)c2ccc(F)cc2)CC1 71877138 BMLRLFOBCJYRPG-SWLSCSKDSA-N 282.359 0.858 0 40 CCAB CC(C)c1nnsc1CN1CCC[C@@](O)(CO)C1 72125309 BRBCOPQFXBIJLE-LBPRGKRZSA-N 271.386 0.981 0 40 CCAB CCNC(=O)C1CN(c2cc(Cl)nc(N)n2)C1 72313867 SYDOFMHQIHIWBP-UHFFFAOYSA-N 255.709 0.285 0 40 CCAB COC(=O)[C@@H](OC(=O)c1cc(C(N)=O)cn1C)C1CC1 95456210 WIEIUXFBHHZUCD-JTQLQIEISA-N 280.280 0.232 0 40 CCAB CCC1CCC2(CC1)NC(=O)N(CC(N)=O)C2=O 9885645 PKRMXFHRKSLPNC-UHFFFAOYSA-N 253.302 0.363 0 40 CCAB C[C@@H](Nc1ccc2c(c1)C(=O)N(C)C2=O)C(=O)N(C)C 34937889 WZNVIHGRXNFLRS-MRVPVSSYSA-N 275.308 0.801 0 40 CCAB CC(=O)N1CCn2cc(C(=O)N3CC(F)(F)C3)nc2[C@@H]1C 306124335 BMVFNSPVLMPARU-QMMMGPOBSA-N 298.293 0.897 0 40 CCAB O=C(NC1CCOCC1)[C@H]1CCCN(c2cccnn2)C1 72366516 CFIMUVWKVJWCMS-LBPRGKRZSA-N 290.367 0.988 0 40 CCAB CC(C)(C)C(=O)N[C@H]1CNC[C@@H]1NC(=O)C(C)(C)C 79036680 QCVLUKDDEIBADM-UWVGGRQHSA-N 269.389 0.651 0 40 CCAB N[C@@H]1C[C@H](C(=O)O)N(C(=O)OCc2ccccc2)C1 39952214 ZQGCSLSUFLMTOP-GHMZBOCLSA-N 264.281 0.809 0 40 CCAB C[C@H](N)C(=O)NC[C@H]1CCN(Cc2ccccc2)C1 79404365 HMLKGIKFZLVCOL-GXTWGEPZSA-N 261.369 0.972 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H]1C(=O)O 36431351 DYMWLRVGPQDELA-BQBZGAKWSA-N 259.258 0.781 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(O)cc1 40167029 PSUINRWRKASREM-VHSXEESVSA-N 284.362 0.252 0 40 CCAB CC(=O)Nc1nnc([C@H](O)[C@H](O)c2cccc(N)c2)s1 85399066 RRPQGGLNQGDPPS-NXEZZACHSA-N 294.336 0.846 0 40 CCAB CC(=O)N1CCCN(S(=O)(=O)CC2CCC2)CC1 89930552 FWMCMJSNLXXCSA-UHFFFAOYSA-N 274.386 0.671 0 40 CCAB Cc1c(CNCCCN2CCOCC2)cnn1C 93649324 DYKOCRJLSYTMMW-UHFFFAOYSA-N 252.362 0.540 0 40 CCAB COCCN1C(=O)CC[C@@H]2[C@@H]1CCN2c1ncccn1 96056494 XOMIOCQVAGQQIM-NEPJUHHUSA-N 276.340 0.693 0 40 CCAB COC[C@@H]1CN([C@@H]2CCOC2)Cc2ccnn2C1 96188921 HWRFGNBLUMGMOQ-DGCLKSJQSA-N 251.330 0.750 0 40 CCAB O=S(=O)(C[C@@H](O)CO)[C@H]1CCCc2ccccc21 96452959 OWUKTEPYWQFMSL-AAEUAGOBSA-N 270.350 0.832 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(c3cnccn3)CC[C@@H]21 96249502 LTYYUTHMUHTPBL-STQMWFEESA-N 276.340 0.693 0 40 CCAB CC(C)(C)OC(=O)N[C@]1(CN)C[C@H]1CS(C)(=O)=O 96525615 KNLOGSRVAIWECG-KWQFWETISA-N 278.374 0.273 0 40 CCAB O=C(c1ccnnc1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 96200444 VSJZSNUBPFWEHK-KBPBESRZSA-N 284.319 0.690 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(CN)C(=O)O 252514963 FNZBPKREVZGARW-UMNHJUIQSA-N 269.322 0.227 0 40 CCAB CCOCC(=O)N1CCOC[C@@H]1c1cc(O)nc(C)n1 257218102 DBXCTUNMAVIQNU-LLVKDONJSA-N 281.312 0.427 0 40 CCAB CO[C@H]1CN(Cc2cnc[nH]2)C[C@@H]1CC(=O)N1CCCC1 585276557 PQKRZGMXFAROCC-JSGCOSHPSA-N 292.383 0.869 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)/C=C/c2cnc[nH]2)[C@H]1O 585290925 IXVGDJCRGAKKND-MBWJUEOUSA-N 279.340 0.810 0 40 CCAB CCn1cc(C(=O)N2CCC[C@@]2(COC)CC(N)=O)cn1 585276342 GRUXOAXHXOTXOV-AWEZNQCLSA-N 294.355 0.400 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(C(=O)C(C)(C)OC)C1 585275661 HTIFSJBQWJNTJO-AWEZNQCLSA-N 286.372 0.291 0 40 CCAB Cc1cc(CNC(=O)CCNS(C)(=O)=O)ccc1F 58169067 TWUDFWOQIAXRHW-UHFFFAOYSA-N 288.344 0.690 0 40 CCAB CS(=O)(=O)NC[C@](O)(c1ccccc1)C1CC1 70967459 FPPCDXZRBQOWPZ-LBPRGKRZSA-N 255.339 0.833 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)N[C@H](C)c1nncn1C 89969157 GPJRAHFKYAGMQS-GHMZBOCLSA-N 281.360 0.944 0 40 CCAB CS[C@H]1CCCCN(CCNS(C)(=O)=O)C1 95432363 OVFHWMPZQVRHHZ-JTQLQIEISA-N 266.432 0.753 0 40 CCAB c1nc2nc(N3CCOCC3)nc(N3CCOCC3)c2[nH]1 5479640 QOMAEQWURQWFMP-UHFFFAOYSA-N 290.327 0.026 0 40 CCAB Cn1c(=O)n(Cn2nnc3ccccc32)c2cccnc21 12117598 LHSKQJTXOFYBOM-UHFFFAOYSA-N 280.291 0.986 0 40 CCAB CC(=O)N1CCCc2cc(S(N)(=O)=O)ccc21 12970897 QPCFWQBPVPLHKC-UHFFFAOYSA-N 254.311 0.633 0 40 CCAB COc1cc2c(cc1/C=C(/C#N)C(=O)NC(N)=O)OCO2 8113997 OMQFEMMHXSEDEP-WAPJZHGLSA-N 289.247 0.526 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1F 11804147 SEVGJWBMUZWLFE-ZCFIWIBFSA-N 277.273 0.586 0 40 CCAB COc1cc(CNC(=O)CNC(=O)C(C)(C)C)ccn1 37163083 VCKYKRWYCPQNDM-UHFFFAOYSA-N 279.340 0.869 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1ccc(N)cc1F 169980600 PCPQGMMOQGSWQI-UHFFFAOYSA-N 255.098 0.662 0 40 CCAB Cn1cncc1CN1CC[C@H](O)[C@@H](N2CCOCC2)CC1 2037849873 ZXXQHVGQKGAMTK-GJZGRUSLSA-N 294.399 0.078 0 40 CCAB NC(=O)C(=O)NC[C@](O)(c1ccsc1)c1cccs1 253394125 AITAJPOSPFDTFZ-LBPRGKRZSA-N 296.373 0.647 0 40 CCAB C[C@H](O)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)O 910904948 KZYLWGZBULWLNV-OIBJUYFYSA-N 255.245 0.318 0 40 CCAB CC(=O)N1c2ccc(C)cc2C2=NNC(S)=N[C@@]21O 2481547 ZDFUSYVTOLHSBM-LBPRGKRZSA-N 276.321 0.601 0 40 CCAB O=C(NCc1nnnn1-c1ccc(F)cc1)C1CC1 9570994 GQDWBAGGBUTSSX-UHFFFAOYSA-N 261.260 0.828 0 40 CCAB Cc1ccc(N2CCN(Cc3ncnn3C)CC2)nn1 1849110208 PQHLOGIEZZHFGS-UHFFFAOYSA-N 273.344 0.236 0 40 CCAB CC(C)[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O 1605727 GJNDXQBALKCYSZ-NEPJUHHUSA-N 264.325 0.782 0 40 CCAB endogenous,in-man O=C1C[C@H](N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)[C@H]2CO[C@@H]1O2 100073339 WPWKPJTVPOJIJC-GTFZDIKYSA-N 277.276 0.021 0 40 CCAB CCc1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1 50242104 HZSUXCAXVFIIJL-NSHDSACASA-N 254.355 0.971 0 40 CCAB Cc1c(C(=O)NCC(=O)NCc2ccccc2)cnn1C 40519972 IKMIQBOBVUPFOF-UHFFFAOYSA-N 286.335 0.775 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(C1)NC(=O)NC2=O 82163999 VLKKAIKVRQFMFD-LLVKDONJSA-N 255.274 0.205 0 40 CCAB in-vitro Nc1nc2c(s1)c(=O)[nH]c(=O)n2Cc1ccccc1 1430098 NWGOBQTTXWLNTP-UHFFFAOYSA-N 274.305 0.777 0 40 CCAB COCCN1C[C@@H](C(=O)NCCc2cccs2)CC1=O 32796713 NQDWCEYNJJGLSQ-NSHDSACASA-N 296.392 0.902 0 40 CCAB CS(=O)(=O)NCc1cnn(-c2ccccc2)c1 32895852 HBEWHCSFXIGLOE-UHFFFAOYSA-N 251.311 0.922 0 40 CCAB CC(C)(C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 29874237 NGRQGMYFFNJBOK-UHFFFAOYSA-N 275.308 0.605 0 40 CCAB CC(C)C(=O)N[C@H]1[C@@H]2CN(C(=O)c3ccno3)C[C@@H]21 107253867 JWYJUIBVFWFYIB-JZYVYDRUSA-N 263.297 0.517 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2ccoc2)CC1 69744074 PKLRLHXUGKRJPP-ZDUSSCGKSA-N 282.340 0.435 0 40 CCAB COc1ccc(C2=N[C@@H](NN)NC(C(F)F)=C2)cc1 108488158 VDKXKIWZJVUFGW-GFCCVEGCSA-N 268.267 0.983 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N[C@H](C)Cn2cccn2)C1 106072460 MCZIQYFKPKUWAD-NWDGAFQWSA-N 286.401 0.838 0 40 CCAB N=C(N)NCCN1CCN(Cc2ccccc2)CC1 58157785 ZDGMFFRWJJRBMU-UHFFFAOYSA-N 261.373 0.287 0 40 CCAB O=C(c1ccccn1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 58305621 VNTMNHRQDQNDAL-NSHDSACASA-N 280.349 0.873 0 40 CCAB COCCN1C[C@@H](C(=O)Nc2ccccn2)CC1=O 45287749 RKIYDRVHVGTZOP-JTQLQIEISA-N 263.297 0.515 0 40 CCAB CC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1 12775876 BGPXITZFDVSLDA-UHFFFAOYSA-N 282.365 0.976 0 40 CCAB Cc1cc(NC(=O)CN2CCN(C(=O)C3CC3)CC2)no1 12984100 BDVQHWMSPMTKLG-UHFFFAOYSA-N 292.339 0.476 0 40 CCAB C[C@H](O)CN1CCN(CCC(=O)NC(C)(C)C)CC1 69950536 FGPGBSINIHUQLO-LBPRGKRZSA-N 271.405 0.290 0 40 CCAB CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O 3850381 DNJSHXYKYRIMOH-SECBINFHSA-N 251.238 0.547 0 40 CCAB Cc1noc(C)c1CNC(=O)C(=O)Nc1ccncc1 13730334 WNYHTNCCFNQWND-UHFFFAOYSA-N 274.280 0.941 0 40 CCAB Cc1cc(=O)n2nc(NCCNC(=O)C3CC3)sc2n1 65393051 GBVDRBNIWAVLKQ-UHFFFAOYSA-N 293.352 0.398 0 40 CCAB COC(=O)CN1CC(=O)c2ccccc2S1(=O)=O 5274915 TUJIOPADVSHTEV-UHFFFAOYSA-N 269.278 0.047 0 40 CCAB NC[P@@](=O)(O)[C@H]1Cc2ccccc2[C@H]1C(=O)O 5477779 TVSBYGLGUHPQCV-VHSXEESVSA-N 255.210 0.966 0 40 CCAB Nc1nc(S(=O)(=O)CCCc2ccccc2)n[nH]1 8015722 BNLLNNMRSKIGDN-UHFFFAOYSA-N 266.326 0.793 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)CC[C@@H]2CCCO2)CCO1 91293071 AQMFUQIKOLVPOB-QWRGUYRKSA-N 271.313 0.648 0 40 CCAB Cc1nc([C@H]2CCCN2CC(=O)NC[C@@H]2CCCO2)no1 75581839 UYZYEGFWMNEVJL-NWDGAFQWSA-N 294.355 0.810 0 40 CCAB CCCNC(=O)[C@@H](C)N(C)CCN1CCCC1=O 71904357 AIUSJVMJLFLYCT-LLVKDONJSA-N 255.362 0.455 0 40 CCAB CC[C@](C)(CO)NC(=O)[C@@H](C)N1CCSCC1 97081754 WEBPRTOOHYMRAO-ZYHUDNBSSA-N 260.403 0.701 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@H](C)O)CC2)on1 75602852 VNXZWRVRRHNHAS-JTQLQIEISA-N 253.302 0.122 0 40 CCAB O=C(Cn1nc2cnccn2c1=O)Nc1ccccc1F 97107153 RGSLIZCHISZDIX-UHFFFAOYSA-N 287.254 0.669 0 40 CCAB O=C(Nc1ccc(-n2nccn2)cc1)N1CC[C@H](O)C1 97371574 GIRBCMLKXLLCDJ-LBPRGKRZSA-N 273.296 0.866 0 40 CCAB Cc1cccc(CNC(=O)Cn2ncn(C)c2=O)c1 95442552 GLGLDMWLVZNAOL-UHFFFAOYSA-N 260.297 0.207 0 40 CCAB C[C@H](C(N)=O)N1CCN([C@@H]2Cc3ccccc3[C@@H]2O)CC1 95987368 NREPNRHGTLEVEN-DFBGVHRSSA-N 289.379 0.136 0 40 CCAB CS[C@@H](CO)[C@H](C)NC(=O)NCC(F)(F)F 95960809 YAFMXAFHQDWFKF-WDSKDSINSA-N 260.281 0.960 0 40 CCAB CS(=O)(=O)N1CCOC[C@@H]1Cc1ccccc1 74907880 TWAUGQURNNRBHL-LBPRGKRZSA-N 255.339 0.890 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1 72402986 FUFQGKJNQHOEHQ-GFCCVEGCSA-N 286.335 0.972 0 40 CCAB CC(=O)N1CCN(c2cnc(C3CCNCC3)cn2)CC1 72365050 QCXGIJHFLDXSMA-UHFFFAOYSA-N 289.383 0.612 0 40 CCAB CCCS(=O)(=O)NCCc1cccc(C(=O)NC)c1 77398111 GGAQJWGXUITGKO-UHFFFAOYSA-N 284.381 0.918 0 40 CCAB COC(=O)CC(=O)[C@H]1CC(=O)N(Cc2ccncc2)C1 48623082 QVNOZHCRJWHKEC-NSHDSACASA-N 276.292 0.562 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC(=O)Cc2ccccc2)CN1 42768784 QGKWWFKYRPEWRH-RYUDHWBXSA-N 263.293 0.676 0 40 CCAB CCOC(=O)C1(O)CCN(c2ccccn2)CC1 80700423 FITPCAHFZBRPBG-UHFFFAOYSA-N 250.298 0.976 0 40 CCAB CNC(=O)[C@@H]1CCCN1Cc1nc(C2CC2)no1 48922057 QMLBCBPLKPFTGP-VIFPVBQESA-N 250.302 0.657 0 40 CCAB CC(C)CN1CC2(CCNCC2)[C@@]2(CCNC2=O)C1 96243912 KGSMVZSHQKCNNC-HNNXBMFYSA-N 265.401 0.834 0 40 CCAB COCCN1CCc2nc(N3CCOCC3)nc(C)c2C1 96253887 YOGHMUPAZMPZBI-UHFFFAOYSA-N 292.383 0.626 0 40 CCAB C[C@](Br)([C@H](O)C1CC1)S(C)(=O)=O 96521321 KXIKRTIOZJQRJV-RNFRBKRXSA-N 257.149 0.913 0 40 CCAB COCC(=O)NC[C@H]1CN(C2CCCC2)Cc2cncn21 247808224 BCBIDKVSFFSCQU-AWEZNQCLSA-N 292.383 0.945 0 40 CCAB O[C@H](CN1CCN(c2nccs2)CC1)Cn1cccn1 51533881 NUBCJIBOYKNSOJ-GFCCVEGCSA-N 293.396 0.523 0 40 CCAB Cc1ccc(C(=O)N2CCN(C(C)C)[C@@H](C(N)=O)C2)cn1 257314392 UWTJUYGUFQACFB-CYBMUJFWSA-N 290.367 0.410 0 40 CCAB CCn1ncc(CNC(=O)Nc2cnc(N(C)C)nc2)n1 529030148 OTDFPGJOXOCTSH-UHFFFAOYSA-N 290.331 0.476 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N1CCOC[C@@H]1c1ccn[nH]1 257340883 ZHXQLXJVJAHKCE-CYBMUJFWSA-N 289.339 0.892 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1Cc1c[nH]nc1C 585277851 YKIOCRHUIVBRTI-ZDUSSCGKSA-N 266.345 0.575 0 40 CCAB C[C@@]12CN(C(=O)N3CCCC3)C[C@]1(C)CS(=O)(=O)C2 871753237 MUUQPIMDRPAIJT-BETUJISGSA-N 286.397 0.959 0 40 CCAB Cc1cc(C)n([C@@H]2[C@@H](O)[C@H](N(C)C)[C@H]3CO[C@@H]2O3)n1 952844959 WPOMFGPXPCZXPH-NJMOYASZSA-N 267.329 0.087 0 40 CCAB biogenic,in-vitro COCCN1CCC[C@@H](NC(=O)NCCn2cccc2)C1 95409482 YSZRZFRQMCAHPS-CQSZACIVSA-N 294.399 0.898 0 40 CCAB CCOC(=O)/C=C1/NC(=O)C=C(C(=O)OCC)S1 5929333 HCGMETCXYDGWGR-TWGQIWQCSA-N 271.294 0.701 0 40 CCAB Cc1cccc(-n2c(-c3ccco3)nn(CC(N)=O)c2=O)n1 12117405 MXOXJGZXAUIKME-UHFFFAOYSA-N 299.290 0.483 0 40 CCAB CC(=O)Nc1nc(CSCc2n[nH]c(=O)[nH]2)cs1 12364452 HPHSUSDWWQFRIZ-UHFFFAOYSA-N 285.354 0.946 0 40 CCAB O=C(NCC1CC1)C1CN(C(=O)c2cn3cccnc3n2)C1 19748577 BZQQJTSXMPBZPR-UHFFFAOYSA-N 299.334 0.328 0 40 CCAB CCNS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1 205676973 ZOEYEVNRRAKBCG-UHFFFAOYSA-N 288.325 0.087 0 40 CCAB COc1cc(N)c(C(=O)N2CCN(C)CC2)cc1OC 20155510 CILDNIQJUUUSFR-UHFFFAOYSA-N 279.340 0.674 0 40 CCAB O=C1CC[C@H](C(=O)N[C@H](C(=O)O)c2ccccc2)N1 19423005 XIZVOODBXREQKH-KOLCDFICSA-N 262.265 0.207 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Nc1ccc(C(N)=O)cc1 20303111 WFFKQXYCBSURDR-ZETCQYMHSA-N 264.285 0.042 0 40 CCAB C[C@H](CNS(=O)(=O)N1CCCCC1)N1CCOCC1 30338140 QZMVJUAFVWPIGR-GFCCVEGCSA-N 291.417 0.027 0 40 CCAB C[C@H](O)CNS(=O)(=O)c1c[nH]c2ncccc12 40503927 MDTBHTSAZMWCDZ-ZETCQYMHSA-N 255.299 0.222 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccco2)C1 40542797 MLVLWJPKQNKNRF-JTQLQIEISA-N 286.353 0.681 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)c2cc[nH]n2)C1 36813794 MVSXHXGGRVJYBT-VIFPVBQESA-N 251.286 0.825 0 40 CCAB Cn1ncc(Br)c1C(=O)N1CCOCC1 994459 UHESVYQVHXIISM-UHFFFAOYSA-N 274.118 0.655 0 40 CCAB COc1ccc(OC)c(NC2=CC(=O)N(C)C2=O)c1 20727582 NVQULYOALABLSU-UHFFFAOYSA-N 262.265 0.998 0 40 CCAB Cn1c(=O)n(CC(=O)Nc2nncs2)c2ccccc21 21216010 BJVNKPPIFPWWOL-UHFFFAOYSA-N 289.320 0.830 0 40 CCAB C[C@H](C(=O)N[C@@H]1CCN2CCCC[C@H]12)n1cncn1 46998585 HTTKAWHYGRECSY-IJLUTSLNSA-N 263.345 0.582 0 40 CCAB CCCNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 9609197 CXLHGRJPJYLRPV-UHFFFAOYSA-N 275.308 0.606 0 40 CCAB CC(C)NC(=O)CNC(=O)c1cc(-c2ccco2)[nH]n1 23056063 KFOZXRBAGXLOPF-UHFFFAOYSA-N 276.296 0.924 0 40 CCAB Cc1ccccc1N1C(=O)C(Cl)=C(NCCO)C1=O 12463078 RQGJWSSPWQMKOJ-UHFFFAOYSA-N 280.711 0.901 0 40 CCAB CC(C)NC(=O)COC(=O)CCN1CCSC1=O 58360224 VBDQFRRTFKXFES-UHFFFAOYSA-N 274.342 0.613 0 40 CCAB COC(=O)[C@@]12CN3C[C@](C)(C1)C(=O)[C@](C)(C3)C2=O 104237918 TZURNYPYPFEWOT-RWMBFGLXSA-N 251.282 0.030 0 40 CCAB O=C1CCCN1C[C@H](O)CN1CCC[C@H](c2ccn[nH]2)C1 107321261 UNIJUVZWDRBBKV-QWHCGFSZSA-N 292.383 0.572 0 40 CCAB CN1CC[C@H](NC(=O)Cc2cccc(F)c2)C1=O 78845140 OCGIRXOIIPFZII-NSHDSACASA-N 250.273 0.715 0 40 CCAB CC[C@@H](C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 100837137 XTVCCEKQOMHQJX-WPSCEVPVSA-N 251.282 0.652 0 40 CCAB COCCN(C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 69484085 CTHJYYOWIPKFQN-JTQLQIEISA-N 272.370 0.973 0 40 CCAB OCCN1CCN(C[C@H](O)c2ccc(F)cc2)CC1 57556205 XFMXGQXPZYPLFL-AWEZNQCLSA-N 268.332 0.469 0 40 CCAB O=C(c1cc[nH]n1)N1CCN(c2nccs2)CC1 48029907 YFWOLTWUOHRLLT-UHFFFAOYSA-N 263.326 0.829 0 40 CCAB O=C(N[C@H]1CCCNC1=O)c1cc(F)cc(F)c1 49497890 SCMXQLZTUJGZSV-JTQLQIEISA-N 254.236 0.973 0 40 CCAB CN(C(=O)c1cccnc1)[C@H]1CCS(=O)(=O)C1 4269661 XHABQCLENGJEQE-JTQLQIEISA-N 254.311 0.341 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)N2CCNC(=O)C2)c1 5120211 SHDIGOZFAPMZLL-UHFFFAOYSA-N 268.338 0.424 0 40 CCAB CCc1nsc(N[C@@H]2CCC(=O)N(C)C2=O)n1 90031547 MXYGVZWKKAJZLN-ZCFIWIBFSA-N 254.315 0.660 0 40 CCAB O=C(CN1CCN(CCO)CC1)Nc1ccccc1 19801764 BTDZQJFSHBGZPB-UHFFFAOYSA-N 263.341 0.235 0 40 CCAB CC(C)N(C(=O)CN1CCCS1(=O)=O)C(C)C 71965016 FIGFJDKPRBORCK-UHFFFAOYSA-N 262.375 0.667 0 40 CCAB C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cnn(C)c1 72282409 XHNIZPQXEKCCJR-GHMZBOCLSA-N 284.385 0.277 0 40 CCAB C[C@@H](NC(=O)OC(C)(C)C)C1(NCC(=O)O)COC1 306145858 SUWFPZLYURMXME-MRVPVSSYSA-N 274.317 0.343 0 40 CCAB CC(C)OC[C@@H](O)Cn1c(-c2ccccn2)noc1=O 95975436 RDDSJTGMMJZYTF-JTQLQIEISA-N 279.296 0.684 0 40 CCAB C[C@H](C(=O)NCCc1cccs1)N1CC[C@@H](O)C1 75138958 HOFLMCKXQIUJPF-GHMZBOCLSA-N 268.382 0.862 0 40 CCAB NC(=O)N1CCCN(CC(=O)N2CCCCCCC2)CC1 89819013 GKWWFSAZKALIMB-UHFFFAOYSA-N 296.415 0.866 0 40 CCAB CCCCCCNC(=O)C(=O)NCCCN1CCOCC1 408706699 CRKKNOWKPXZRST-UHFFFAOYSA-N 299.415 0.521 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccc2cc[nH]c2c1 31813108 WRTPPDOQRFTLCQ-UHFFFAOYSA-N 274.324 0.784 0 40 CCAB O=C(O)c1ccc2c(=O)[nH]c(N3CCOCC3)nc2c1 31894447 AHTDVZXKPSITCX-UHFFFAOYSA-N 275.264 0.458 0 40 CCAB CCOC(=O)N(CCO)[C@@]1(C)CCS(=O)(=O)C1 217369439 FWPZKQJFDQAFMI-JTQLQIEISA-N 265.331 0.014 0 40 CCAB Cc1noc(C)c1CCC(=O)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468482 SCJPOMKPFMVDKK-DMDPSCGWSA-N 282.340 0.472 0 40 CCAB CCNc1ncc(C2=NO[C@H](C(=O)NC(C)C)C2)cn1 226080446 HNEUVBIFHPRGEU-NSHDSACASA-N 277.328 0.926 0 40 CCAB CN(C)S(=O)(=O)c1cccc(CN2CCC[C@@H](O)C2)c1 47864785 LXBOWTIYUJCZFZ-CYBMUJFWSA-N 298.408 0.894 0 40 CCAB CCS(=O)(=O)N1CCC[C@]2(CCCC(=O)N2C)C1 96049985 NYHTYTXUECIPPV-GFCCVEGCSA-N 274.386 0.813 0 40 CCAB COCCN1CC[C@]2(CN(c3ncccn3)C[C@H]2C)C1=O 96201658 CNSJKYGQWBIFGB-IUODEOHRSA-N 290.367 0.798 0 40 CCAB N[C@H]1CCCN(c2cc(C3CC3)nc3ncnn23)C1 96515961 MCYBYSVATGVODQ-JTQLQIEISA-N 258.329 0.929 0 40 CCAB CCO[C@@H]1C[C@H](NC(=O)CCn2cncn2)C1(C)C 96414721 QJUODBIZFJRYDL-WDEREUQCSA-N 266.345 0.988 0 40 CCAB CC(C)CN1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1=O 96245267 CXZLHUXMSUFHFQ-STQMWFEESA-N 276.384 0.966 0 40 CCAB O[C@H](CN1CCC[C@@H](Cn2ccnn2)C1)Cn1cccn1 246671492 LKDMELGJTIMOQM-ZIAGYGMSSA-N 290.371 0.248 0 40 CCAB Cc1ccc2nccc(N3CC[C@](O)(CN)C3)c2n1 257336563 YOZRELWTUQYJNW-AWEZNQCLSA-N 258.325 0.838 0 40 CCAB Cc1cncc(CN2Cc3ccnn3CC[C@@H]2CO)n1 585097633 OJRKJIHFKFPKOU-CQSZACIVSA-N 273.340 0.748 0 40 CCAB CO[C@@H]1CN(C(=O)CO)C[C@]12C[C@H](c1ccccc1)CO2 585288199 QVFZLNVOKCTIJL-SQWLQELKSA-N 291.347 0.779 0 40 CCAB CNCC(=O)N1CCO[C@@](CO)(Cc2ccccc2C)C1 585277331 UQXUZIMGVLFUKQ-INIZCTEOSA-N 292.379 0.347 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cc[nH]n1 585276389 NYJDNKFBRSLYMU-ZDUSSCGKSA-N 280.328 0.167 0 40 CCAB COc1ccccc1CC(=O)N[C@H]1CCCNC1=O 49497908 FYYAVHIAKNBMEL-NSHDSACASA-N 262.309 0.633 0 40 CCAB C[C@H](NC(=O)c1c[nH]c(=O)n(C)c1=O)c1ccccc1 70631627 QGMPOWVGOVEKPN-VIFPVBQESA-N 273.292 0.565 0 40 CCAB CC(=O)Nc1c(C)nc(N2CCOCC2)nc1C 96098572 VXEWLUUIAKMTCO-UHFFFAOYSA-N 250.302 0.888 0 40 CCAB CC(C)[C@H](Sc1nccn1C)C(=O)NC(N)=O 5359261 ZTMNXEXJVTZRJF-ZETCQYMHSA-N 256.331 0.732 0 40 CCAB O=C(CN1CCn2ccnc2C1)NCc1ccco1 97201735 LABQXQWLYZVERI-UHFFFAOYSA-N 260.297 0.608 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)c3ccccc3)CC2)N1 11694022 XMSIVKKCIHEDJQ-UHFFFAOYSA-N 273.292 0.501 0 40 CCAB Cc1ccn(C[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)n1 19237966 UNVLNEYDGOTZNA-SNVBAGLBSA-N 285.369 0.085 0 40 CCAB Cn1cc(C(=O)N2CCC(CC(=O)O)CC2)ccc1=O 19746351 IXPVURPZFWFMRX-UHFFFAOYSA-N 278.308 0.712 0 40 CCAB Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C2CC2)n1 7418650 PBGQCHVYORXQKF-UHFFFAOYSA-N 273.296 0.921 0 40 CCAB CO[C@H](CCSC)CNC(=O)c1cccn(C)c1=O 1888843396 ILEWETARABXPFL-SNVBAGLBSA-N 284.381 0.883 0 40 CCAB O=C([C@H]1CN(Cc2cocn2)CCO1)N1CCCC1 1889099139 UCVFODCXVWZHGC-GFCCVEGCSA-N 265.313 0.498 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)c2ccnc(C)n2)[C@H]1O 1848354775 BKCWSBYUNLNLIL-RAIGVLPGSA-N 279.340 0.833 0 40 CCAB CC(=O)N1CCCN(CCC(=O)Nc2cc(C)on2)CC1 28638998 UUIONGNEMRBSHB-UHFFFAOYSA-N 294.355 0.866 0 40 CCAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCNC(=O)C1 28630370 CGQACOPPAUQVDJ-TVQRCGJNSA-N 276.292 0.173 0 40 CCAB CNC(=O)CN1CCC(C(=O)N2CCSCC2)CC1 2298104156 UDSUKLFYVXRMDZ-UHFFFAOYSA-N 285.413 0.020 0 40 CCAB CC1(C)OC(=O)N(CCCN2CCOCC2)[C@]1(C)O 20494762 UQNNLZCIFUCRAD-CYBMUJFWSA-N 272.345 0.648 0 40 CCAB CNC(=O)c1nc(COc2ccc(C(=O)OC)cc2)no1 32072951 VEVKQBQBRFDXBB-UHFFFAOYSA-N 291.263 0.795 0 40 CCAB CCOCCN1CCN(CCNC(C)=O)C[C@@H]1CC 69738436 ZDALGSSRAGTOPM-AWEZNQCLSA-N 271.405 0.555 0 40 CCAB O=c1[nH]c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c(=O)[nH]1 20610908 GKIOPCKJTROXBJ-GFCCVEGCSA-N 298.302 0.485 0 40 CCAB biogenic Cc1nnc2n1CCN(Cc1ccc(C(N)=O)cc1)C2 69484993 OBIHTXQSLGXYTD-UHFFFAOYSA-N 271.324 0.701 0 40 CCAB Cc1ccc(S(=O)(=O)c2cnc(N)nc2N)cc1 6244974 VJYJKOHIRJEPPA-UHFFFAOYSA-N 264.310 0.782 0 40 CCAB COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1 6372965 WOOZOEAYDPCCAE-UHFFFAOYSA-N 293.352 0.804 0 40 CCAB CCOC(=O)[C@@H]1O[C@@H]1c1c(O)c2cccnc2[nH]c1=O 6380735 RNDMAXUDPPZOIJ-NXEZZACHSA-N 276.248 0.632 0 40 CCAB COCCNC(=O)NCCC(=O)N(C)Cc1ccccc1 69772804 OIOCMXXBULJGGC-UHFFFAOYSA-N 293.367 0.981 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)Nc1cccnc1 46481044 LCLDDQAZFWHNJU-NSHDSACASA-N 264.329 0.924 0 40 CCAB NC(=O)COc1ccccc1C(=O)NC[C@@H]1CCOC1 41368172 SIDBZZLBDZOBQR-JTQLQIEISA-N 278.308 0.317 0 40 CCAB COC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 100634755 NSUAJMBIBIXWTK-OZTPJHRESA-N 289.287 0.735 0 40 CCAB C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 54053570 DLKUZXYMVFJUQS-QMMMGPOBSA-N 285.321 0.715 0 40 CCAB COC(=O)[C@H]1C(=O)CC(=O)[C@H](C(=O)OC)C1(C)C 100740703 YSNJGUXNHJHWJZ-RKDXNWHRSA-N 256.254 0.133 0 40 CCAB biogenic CC(=O)N1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1 37492186 BEBBTFNQZAMHAD-CQSZACIVSA-N 275.352 0.247 0 40 CCAB COC(=O)[C@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 20150348 BQULDHJKWBKOJR-HGUJLJSRSA-N 292.291 0.087 0 40 CCAB c1ncn(C[C@@H]2CN(C[C@H]3CCCCO3)CCO2)n1 106785062 BSLZZOFCKBFXRT-OLZOCXBDSA-N 266.345 0.548 0 40 CCAB CN(C(=O)CC(C)(C)CC(=O)O)[C@H]1CCS(=O)(=O)C1 61826409 WFJXCQZTFWXBLD-VIFPVBQESA-N 291.369 0.523 0 40 CCAB CCCCNC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 57525495 LWWUVXYNAHLARJ-UHFFFAOYSA-N 289.335 0.617 0 40 CCAB Cc1c([C@H](C)NC(=O)[C@H]2C[C@@H]2C(=O)O)cnn1C 37796752 LBFHIJXQHCZUNG-XVYDVKMFSA-N 251.286 0.626 0 40 CCAB N=C(NCC(=O)N1CCCC1)NCc1ccccc1 57752242 NVWJUZXKQFHNKZ-UHFFFAOYSA-N 260.341 0.923 0 40 CCAB CCCc1nc(CS(=O)(=O)[C@H](C)C(N)=O)cs1 76218327 VNKJGZPEJQMESS-SSDOTTSWSA-N 276.383 0.884 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)Cc1ccc(F)cc1 25368518 BLARRAZEYNHKGX-UHFFFAOYSA-N 274.317 0.333 0 40 CCAB C[C@H]1CCCCN1S(=O)(=O)N(C)CC(=O)NC1CC1 27958750 XJARKJDCELDAAA-JTQLQIEISA-N 289.401 0.316 0 40 CCAB Cc1cc(OC[C@@H](O)CN2C(=O)CNC2=O)ccc1Cl 28297052 WAOQBQWYVXLWDJ-VIFPVBQESA-N 298.726 0.940 0 40 CCAB CC(C)(CO)NC[C@@H](O)COCc1cccs1 37853721 UMGSUACAJPHVQF-SNVBAGLBSA-N 259.371 0.986 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)Cc3ccccc3)CC2)N1 12865249 HIXFCJKYSKFFOI-UHFFFAOYSA-N 287.319 0.430 0 40 CCAB O=c1cc(CN2CCC(O)CC2)nc2ccccn12 12945365 PZANSHHFDXGJDZ-UHFFFAOYSA-N 259.309 0.651 0 40 CCAB Cc1nnc(NC(=O)NC[C@@H]2CN3CCC[C@H]3CO2)s1 64345652 DIGSFBBZWDVKBF-VHSXEESVSA-N 297.384 0.831 0 40 CCAB O=C(Cc1ccc(F)cc1)N[C@H]1CCS(=O)(=O)C1 4504824 BVPRNAUFEVMXLO-NSHDSACASA-N 271.313 0.672 0 40 CCAB CCSC(SCC)[C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O 14686089 MKFOCLXLRFQETN-BZNPZCIMSA-N 270.416 0.282 0 40 CCAB COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)Cc2nnn(C)c21 91303204 VHWGXLJQQLURGI-MRVPVSSYSA-N 296.327 0.822 0 40 CCAB C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCC(C(N)=O)CC1 8318113 JWBBOBANFOBDAE-TXEJJXNPSA-N 281.400 0.973 0 40 CCAB O=S1(=O)CC2(CNCCN2Cc2ccccc2)C1 306145506 HAODNCAJPZJVKS-UHFFFAOYSA-N 266.366 0.259 0 40 CCAB CN(CCO)C(=O)c1ccnc(C2CCNCC2)c1 72387055 YSDXUPOOWPVEAM-UHFFFAOYSA-N 263.341 0.613 0 40 CCAB CN(CC1CCOCC1)c1nc(N)nc(Cl)n1 42783617 GCLWJKWFESNAQM-UHFFFAOYSA-N 257.725 0.970 0 40 CCAB CC(C)NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 224434659 OINZQBDGHVOETI-UHFFFAOYSA-N 292.386 0.819 0 40 CCAB CCOc1ncc(C(=O)NCC(=O)O)cc1Cl 190530061 KIISTGQPZAVIJO-UHFFFAOYSA-N 258.661 0.948 0 40 CCAB CC[C@H](C)[C@](C)(O)CN=c1[nH]cncc1C(=O)O 519539162 GPTROXCLHRXAEP-QPUJVOFHSA-N 253.302 0.806 0 40 CCAB CS(=O)(=O)C[C@@]1(c2ccccc2)OC[C@@H](CO)O1 96531624 VVMPTHSLSIJDQL-VXGBXAGGSA-N 272.322 0.292 0 40 CCAB COC(=O)[C@@H]1CCCCC[C@@H]1N[C@H]1CCN(C)C1=O 253370578 SOKVCMFCGARFLR-WOPDTQHZSA-N 268.357 0.929 0 40 CCAB O=C(C1CCC1)N1CCC(N2C(=O)COC2=O)CC1 253405621 SSYMWXISWKARBW-UHFFFAOYSA-N 266.297 0.756 0 40 CCAB CN(C)CC(=O)NCc1ccnc([C@H]2CCCOC2)n1 257287266 PPERLRJHRLQCEA-NSHDSACASA-N 278.356 0.548 0 40 CCAB COC[C@H]1CCN(C)C2(C1)CN(C(=O)c1ccnnc1)C2 575404127 PZWZONSGNFGGGC-LBPRGKRZSA-N 290.367 0.659 0 40 CCAB CCOC[C@H]1CCn2nccc2CN1S(C)(=O)=O 585096750 CBTGGEUXLXBFBR-LLVKDONJSA-N 273.358 0.454 0 40 CCAB CCOCC(=O)N1CC(F)(F)C[C@]2(CCN(C)C2=O)C1 585093479 YXTIFSIQJIEVIM-GFCCVEGCSA-N 290.310 0.739 0 40 CCAB Cc1cc(N2CC(n3cccn3)C2)n2ncnc2n1 69877902 FIGBHJROVBLLQE-UHFFFAOYSA-N 255.285 0.691 0 40 CCAB O=C([C@@H]1CCOC1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 503801766 AGICDNMCWQKTSV-JHJVBQTASA-N 288.351 0.408 0 40 CCAB Cc1ccc(Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)cc1 368018 WUERONRTAUFFKR-UHFFFAOYSA-N 285.307 0.362 0 40 CCAB O=S(=O)(c1cccc2ncccc12)N1CC[C@@H](O)C1 89807740 XEJCSPWGKQCKPG-SNVBAGLBSA-N 278.333 0.990 0 40 CCAB Nc1ccc(OC(F)(F)F)cc1S(N)(=O)=O 16158683 NSRXPJZQNYNQHG-UHFFFAOYSA-N 256.205 0.815 0 40 CCAB COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1 5018720 XMXQLRKCBAWJOQ-UXBLZVDNSA-N 276.248 0.673 0 40 CCAB CCn1nnc2cc(C(=O)O[C@@H](C)C(N)=O)ccc21 5805161 RXOWCNYBUQKRRP-ZETCQYMHSA-N 262.269 0.482 0 40 CCAB Cc1nc2nc(CO)nn2c(O)c1Br 16249415 NSTHGIQWSNSISA-UHFFFAOYSA-N 259.063 0.393 0 40 CCAB CC1=NN(c2ccccc2)C(=O)[C@H]1N(C)CS(=O)(=O)O 504431647 VNNUIMZKWFAILV-NSHDSACASA-N 297.336 0.555 0 40 CCAB in-vitro O=C(N[C@H]1CCCN(C[C@H]2COCCO2)C1)C1CC1 1889077206 HMNCXCHEVVSHBU-STQMWFEESA-N 268.357 0.392 0 40 CCAB CC(C)N1CCC2(CN(C(=O)[C@@H]3CCOC3)C2)C1 1072541622 AOTGKJZRHMQGBV-GFCCVEGCSA-N 252.358 0.966 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)CN(C)C(C)C)CC[C@@H]2C1 1565551031 LOIXUOXFQKSSCA-HUUCEWRRSA-N 297.443 0.896 0 40 CCAB C[C@H](NC(=O)c1ccc(=O)n(C)n1)[C@@H]1CCCO1 27853374 XKPCDGANRKLWCK-WPRPVWTQSA-N 251.286 0.078 0 40 CCAB COC(=O)[C@H]1C[C@H](n2cnnn2)CN1C(=O)OC(C)(C)C 38534510 OIDUWSVTMWZPMK-DTWKUNHWSA-N 297.315 0.397 0 40 CCAB NC(=O)c1nc(CC(=O)Nc2ccc3cc[nH]c3c2)no1 40284022 JXOVQPJEOBGWHU-UHFFFAOYSA-N 285.263 0.831 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNc2ccc3nnnn3n2)C1 40539349 XRBAXIGJHDZGRK-PHIMTYICSA-N 275.360 0.909 0 40 CCAB COC(=O)c1cc(S(C)(=O)=O)cc(S(C)(=O)=O)c1 154193 VEYRKQXERAAYHA-UHFFFAOYSA-N 292.334 0.280 0 40 CCAB COC(=O)c1ccc(NC(=O)Cn2cncn2)cc1 411830 AUEFRDJNTGQAJO-UHFFFAOYSA-N 260.253 0.703 0 40 CCAB Cc1cc(NC(=O)CN(C)Cc2nnnn2C2CC2)no1 46057212 SEZCYQKIVRDJHU-UHFFFAOYSA-N 291.315 0.375 0 40 CCAB COc1ccc(C(=O)CCN[C@@H](C(=O)O)[C@@H](C)O)cc1 2840179 SAVRCBLOWUIBOG-NOZJJQNGSA-N 281.308 0.692 0 40 CCAB Cc1ccc(-n2nc(CO)c(C(=O)NCCCO)n2)cc1 21172590 WQVAYHVQBGHEAM-UHFFFAOYSA-N 290.323 0.180 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1ccccc1F 6059582 GAKUEVYKTDWTFH-GMSGAONNSA-N 253.229 0.486 0 40 CCAB CN(C)c1ncccc1CNC(=O)[C@@H]1CCS(=O)(=O)C1 32924807 BKDOFSSIJYXXBM-LLVKDONJSA-N 297.380 0.199 0 40 CCAB O=C(NCCc1nnc2ccccn12)c1ccc[nH]c1=O 24153691 KLJFPFXPECFYCB-UHFFFAOYSA-N 283.291 0.390 0 40 CCAB C[C@@H]1CN([C@H](C)CNS(C)(=O)=O)C[C@@H](C)O1 106054293 QDMYPRKRRPHHSX-OPRDCNLKSA-N 250.364 0.033 0 40 CCAB COCCN(C)C[C@@H]1CCCN1C(=O)[C@H]1CCOC1 106771840 BMKDKNSNUJMASS-STQMWFEESA-N 270.373 0.592 0 40 CCAB CCCCNC(=O)CN1Cc2ccccc2C[C@H]1C(N)=O 35335121 LVAYMCDONXZAOJ-AWEZNQCLSA-N 289.379 0.815 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C(C)[C@@H]1[C@H](C)C(=O)N2 104276456 SGHYDAIDDABXKS-QQXLSSBLSA-N 293.319 0.730 0 40 CCAB COC(=O)c1ccc(CNC(=O)c2nccnc2N)cc1 44892274 UGEQQXXUCZLJSD-UHFFFAOYSA-N 286.291 0.775 0 40 CCAB C[C@H](CCc1ccccc1)NC(=O)Cn1cnnn1 45671227 LTTRPFDFYFYFPK-LLVKDONJSA-N 259.313 0.811 0 40 CCAB C[C@]1(c2ccccc2Cl)NC(=O)N(CCC(N)=O)C1=O 12881933 BGUVCRJIOIRFLS-CYBMUJFWSA-N 295.726 0.982 0 40 CCAB CCOc1ncccc1C(=O)O[C@H](C)C(=O)NC(N)=O 3521061 UQCGNXBAFGZBLL-SSDOTTSWSA-N 281.268 0.221 0 40 CCAB Cc1cc(C)n2ncc(C(=O)Nn3cn[nH]c3=S)c2n1 12981630 WPPIBOFDBHSBPZ-UHFFFAOYSA-N 289.324 0.984 0 40 CCAB C[C@@H]([C@@H](C)NCCC(=O)N1CCOCC1)n1cccn1 69920195 WWHPYIIWBHVEBL-OLZOCXBDSA-N 280.372 0.671 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2nccnc2N)C1 13113290 PQCQRHOSSUDKRS-AOOOYVTPSA-N 292.339 0.720 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)Nc1cc(C)on1 48903936 WSFNQJBZWICYIU-UHFFFAOYSA-N 261.303 0.203 0 40 CCAB CC(C)(CNC(=O)COc1ccccc1F)C(N)=O 71793056 AKQHERUCOJWWAA-UHFFFAOYSA-N 268.288 0.832 0 40 CCAB Cc1nc2nc(N)nn2c(C)c1CC(=O)NCC(C)C 14170532 NZQOPJYEIZLDMS-UHFFFAOYSA-N 276.344 0.638 0 40 CCAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCCCn1ccnc1 71280589 CHHZZPYZUITKGY-NXEZZACHSA-N 265.313 0.746 0 40 CCAB CN(C)c1nc(N)nc(Cn2nccc2-c2ccncc2)n1 68777461 HYMODXBRFPQJCH-UHFFFAOYSA-N 296.338 0.827 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(C(=O)C2CCOCC2)CC1 71864113 SMVGYXSKPQJLJC-AWEZNQCLSA-N 298.427 0.964 0 40 CCAB CN1CCO[C@H](CNC[C@H](O)COCc2ccccc2)C1 72254042 PWUJDPFYISYCON-JKSUJKDBSA-N 294.395 0.484 0 40 CCAB CN(C[C@H](O)C1CC1)C(=O)[C@@H]1CCCN(C(=O)C2CC2)C1 87556819 QYLPDRCVOJDGFF-KGLIPLIRSA-N 294.395 0.864 0 40 CCAB O=S(=O)(NCCNc1ccccn1)c1cccnc1 84613274 ZAJGVBIAKHYAEG-UHFFFAOYSA-N 278.337 0.867 0 40 CCAB COCCc1cc(NC(=O)NC[C@@H]2CCCO2)n(C)n1 95425719 HFKMKXSSJCQEGX-NSHDSACASA-N 282.344 0.910 0 40 CCAB COC(=O)CN1CCNC(=O)C[C@H]1c1ccccc1 89400923 YJWQOCPWFNDIOT-LBPRGKRZSA-N 262.309 0.723 0 40 CCAB COCCn1cc(NC(=O)N(C)C[C@@H](O)C2CC2)cn1 75106305 VKKDPRBURZAATD-GFCCVEGCSA-N 282.344 0.764 0 40 CCAB COCCCNCc1cnc(N2CCOCC2)nc1 62717771 MKMNLXGPWRVLCX-UHFFFAOYSA-N 266.345 0.439 0 40 CCAB Cc1ncn(CC(=O)NC[C@@H]2CCCO2)c(=O)c1C 188257502 AXSZWNCWKPLLEC-NSHDSACASA-N 265.313 0.155 0 40 CCAB Cc1cccc(OCCNC(=O)[C@H]2C[C@H](O)CN2)c1 42897738 WTYXLBHURXZMIV-WCQYABFASA-N 264.325 0.213 0 40 CCAB O=C(O)Cn1cc(NS(=O)(=O)c2ccc(F)cc2)cn1 38030505 IVXJZZCHEGOQKP-UHFFFAOYSA-N 299.283 0.908 0 40 CCAB CNC(=O)Cc1ccc(N2C(=O)[C@@H](C)NC2=S)cc1 32778567 ADDALRRETNMDMA-MRVPVSSYSA-N 277.349 0.585 0 40 CCAB Cc1nc(NC(=O)CCc2nc3ncccc3[nH]2)n[nH]1 72406092 JURSZGLGNLJBAK-UHFFFAOYSA-N 271.284 0.956 0 40 CCAB CCO[C@@H]1C[C@@](O)(CNC(=O)Cc2cnn(C)c2)C1(C)C 191781942 UNTPYKBLIHHYRU-IUODEOHRSA-N 295.383 0.645 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@H](N2C(=O)COC2=O)C1 225699173 ZFGDLOPHOZHRDX-ZETCQYMHSA-N 296.308 0.040 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CCN1 85340227 GVKGSTABDLMCEJ-GWCFXTLKSA-N 262.309 0.647 0 40 CCAB CS(=O)(=O)c1cc(N)cc(N2CCOCC2)c1 85223801 QNXILYNPFWYOOZ-UHFFFAOYSA-N 256.327 0.509 0 40 CCAB CCS(=O)(=O)N1Cc2cnn(C)c2[C@@H](COC)C1 96060047 CEWMBYUTGVVURG-SNVBAGLBSA-N 273.358 0.315 0 40 CCAB O=C(NCCN1CCN(C(=O)C2CCC2)CC1)C1CCC1 96404866 IHWDGJQIKMYIAW-UHFFFAOYSA-N 293.411 0.847 0 40 CCAB CC(=O)N1CCOC[C@@]2(CN(CC3CC3)CCO2)C1 96049922 HYFAECXKCREFNA-CQSZACIVSA-N 268.357 0.346 0 40 CCAB CN(C)C(=O)CN1CCc2ncnc(C3CC3)c2CC1 96255124 YLWHFKVYIDYTPK-UHFFFAOYSA-N 274.368 0.843 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](N)c1cccc(N)c1 96525211 RNJQZRWJFYCAGV-GHMZBOCLSA-N 258.343 0.064 0 40 CCAB COC[C@H]1CN(C(=O)N2CCOCC2)Cc2nccn2C1 96187788 KBAMOQLQSSGVNX-GFCCVEGCSA-N 294.355 0.414 0 40 CCAB CN1CC2(C1)CN(Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12 514288870 GFRRBKLSYVECPJ-JKSUJKDBSA-N 287.407 0.622 0 40 CCAB biogenic,in-vitro O=C(CCn1c(S)nnc1-c1cccs1)NCCO 97044236 YFNMRWVNSGVFRR-UHFFFAOYSA-N 298.393 0.794 0 40 CCAB CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CNCC2 257206407 BDGNEVWLHAGIHZ-UHFFFAOYSA-N 289.383 0.890 0 40 CCAB CCc1noc(CCC(=O)N2CC[C@@](O)(CN(C)C)C2)n1 257301644 RZFRPGCACSZCOW-CQSZACIVSA-N 296.371 0.090 0 40 CCAB CCn1cnc2cc(NC(=O)[C@@H]3CNCCO3)ccc21 257197529 CBEPMGXZXYREPP-ZDUSSCGKSA-N 274.324 0.983 0 40 CCAB CN(C)C(=O)c1cnn2c([C@H]3CCCN3)ccnc12 257339314 ZBFOPOASHVNCRT-SNVBAGLBSA-N 259.313 0.856 0 40 CCAB COCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2O1)C(=O)O 52783876 FZYNPZAFCLJKQY-PWSUYJOCSA-N 279.292 0.596 0 40 CCAB O=C1CN([C@H]2Cc3ccccc3[C@@H]2O)CCN1C1CC1 252498296 QXTGBPLOLHWMSA-HOCLYGCPSA-N 272.348 0.951 0 40 CCAB CNC(=O)CNC(=O)c1cccnc1-c1cncs1 257238443 HKZZVFUSKJORRV-UHFFFAOYSA-N 276.321 0.681 0 40 CCAB CNc1ccc(C[C@H]2COCCN(CCOC)C2)nn1 257343852 ZUQXWZQTKPWVAJ-GFCCVEGCSA-N 280.372 0.656 0 40 CCAB CN(C)c1nccc(N2CCN(CC3(O)CCC3)CC2)n1 675069204 QUVHZNUBUYJHFW-UHFFFAOYSA-N 291.399 0.580 0 40 CCAB O=C(O)[C@H]1CN(C(=O)[C@@H]2OCCc3ccccc32)CCO1 43702691 NOUMMOIPJPVDOH-CHWSQXEVSA-N 291.303 0.612 0 40 CCAB CCc1noc([C@@H](C)N2CCC(C(N)=O)CC2)n1 44287662 IASRFQKVASDLHG-MRVPVSSYSA-N 252.318 0.890 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)CCn1cccn1 44940531 SOXRRCXZDVZFHB-GFCCVEGCSA-N 266.345 0.110 0 40 CCAB CCn1cc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)cn1 98019270 IKRIYDKROSSNHI-NEPJUHHUSA-N 276.340 0.786 0 40 CCAB CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101262819 LJEHSBLFHWWTIE-QSFUFRPTSA-N 263.293 0.747 0 40 CCAB CC(C)(N)C(=O)N1CCN(c2ccc(N)cc2F)CC1 1542984407 KSRLQTGANYLZEF-UHFFFAOYSA-N 280.347 0.794 0 40 CCAB O=C(Nc1cccc(Cl)c1)N[C@@H](CO)C(=O)O 5749842 JPCQTOFJDGKVPX-QMMMGPOBSA-N 258.661 0.907 0 40 CCAB O=C1CC[C@@H](N2C(=O)[C@@H]3C4CCC(CC4)[C@H]3C2=O)C(=O)N1 5368433 LEPROQKAMGEMHO-VLQKUNROSA-N 290.319 0.213 0 40 CCAB CC(C)C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 5713423 LHDPRAPKCGTNBC-UHFFFAOYSA-N 264.281 0.923 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 13205145 HYGMHAYZUPHIHS-USZNOCQGSA-N 256.261 0.520 0 40 CCAB CCOC(=O)CCCSc1nnc(O)[nH]c1=O 17110024 VQVWLSNHEAZFBA-UHFFFAOYSA-N 259.287 0.306 0 40 CCAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N1CCN(C)CC1 19500625 JRXNPQAWVXIFLK-CHWSQXEVSA-N 294.403 0.551 0 40 CCAB CC(=O)N1Cc2cn(C)nc2[C@@H](C(=O)NC(C)C)C1 19701453 GLRMEOSSXYGSJN-NSHDSACASA-N 264.329 0.390 0 40 CCAB CC(=O)N1Cc2cn(C)nc2[C@H](C(=O)NC2(C)CCC2)C1 19701760 FGAYJQGEOVIRBH-GFCCVEGCSA-N 290.367 0.925 0 40 CCAB C[C@@H](C(=O)N1CCN(c2ncccn2)CC1)n1cccn1 28194105 DLWHMQOKYFMAPR-LBPRGKRZSA-N 286.339 0.583 0 40 CCAB CC(=O)NCCn1c(=S)[nH]c2ncccc2c1=O 424549 WVVDRSJSHFWCDA-UHFFFAOYSA-N 264.310 0.590 0 40 CCAB CN(C)c1ccc(C(=O)NCCC(=O)N2CCCC2)cn1 40073765 MAWWIJMXIPTUBD-UHFFFAOYSA-N 290.367 0.890 0 40 CCAB O=C(O)CC[C@H]1CCCCN1C(=O)[C@@H]1COCCO1 50921938 BRTDNDQKMKUVNT-MNOVXSKESA-N 271.313 0.648 0 40 CCAB O=C(CN1CCCC1=O)Nc1cccnc1-n1cccn1 40504964 AKBRSNIHPBGCTB-UHFFFAOYSA-N 285.307 0.828 0 40 CCAB COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CNC(=O)C1CC1 101178329 OADHVAUBGHXLSN-DJIHRAIXSA-N 294.351 0.217 0 40 CCAB CC(C)n1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 238811 AGQCSTVGZYTTEH-UHFFFAOYSA-N 256.693 0.668 0 40 CCAB biogenic CN(C)c1ccc(CNC(=O)c2cnn(C)c2)cn1 46386963 QNNLWGVKYVQLKQ-UHFFFAOYSA-N 259.313 0.811 0 40 CCAB NC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)O 1708461 WSDWRFQYFHCSDA-VIFPVBQESA-N 250.254 0.135 0 40 CCAB Cc1ccccc1OC[C@@H](O)CN(CCO)CCO 2710201 ZMABKEUWPOGQAL-ZDUSSCGKSA-N 269.341 0.021 0 40 CCAB biogenic CN(Cc1ccccc1)C[C@@H](O)CN1CCOCC1 61170759 GKLWMMZWPBGEAT-OAHLLOKOSA-N 264.369 0.812 0 40 CCAB O=C(NCCO)c1nc(-c2cccc3[nH]ccc23)no1 12390535 XZCHEOBAMMETRG-UHFFFAOYSA-N 272.264 0.940 0 40 CCAB CN(C)C(=O)[C@@H](c1ccccc1)N1CCN(CCO)CC1 61758398 LQZMXRDXDYSCDZ-OAHLLOKOSA-N 291.395 0.426 0 40 CCAB CCCn1nnnc1Cn1ncc2ccccc2c1=O 23605279 PQSXQEPTGFWOBU-UHFFFAOYSA-N 270.296 0.841 0 40 CCAB O=C1C(=O)N(CN2CCC(O)CC2)c2ccccc21 23623751 VQARVRQWHRNGGY-UHFFFAOYSA-N 260.293 0.630 0 40 CCAB Cc1c(CCC(=O)NC[C@H]2CCCO2)cnn1C 28576082 GNZQCZQQODTFGP-GFCCVEGCSA-N 251.330 0.956 0 40 CCAB COc1ncccc1C(=O)N1CCN(C(=O)C2CC2)CC1 25171102 SIKUYNLZGAVAIQ-UHFFFAOYSA-N 289.335 0.785 0 40 CCAB Cc1ccccc1OCC(=O)N1C[C@@H]2C[C@@H]1C(=O)O2 101453056 KGZARMMZBDDYTI-WDEREUQCSA-N 261.277 0.900 0 40 CCAB COc1cccc(OC)c1C(=O)N1CCO[C@H](C(=O)O)C1 43700484 JPDRVTOHEFBIAX-NSHDSACASA-N 295.291 0.629 0 40 CCAB CC(C)NC(=O)Cn1cnc2ccsc2c1=O 26018103 TWVQVNHLBZXWGL-UHFFFAOYSA-N 251.311 0.983 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CNc1ccn(CC(N)=O)n1 58196354 FYPDRRLJRPETKR-GHMZBOCLSA-N 293.371 0.475 0 40 CCAB CN1[C@@H]2CC[C@@H]1CC(C)(n1cc(C(=O)O)nn1)C2 110750946 MHOYCGGMQXGTBP-RKDXNWHRSA-N 250.302 0.948 0 40 CCAB C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1 12794328 UQLFEURADFXIOK-VIFPVBQESA-N 291.282 0.553 0 40 CCAB C[C@H]1CO[C@H](C)CN1C(=O)C1=NN(C)C(=O)CC1 45448633 DJZXKNKXGMNZAQ-DTWKUNHWSA-N 253.302 0.230 0 40 CCAB O=C1CN(Cc2ccc(C(=O)N3CCCC3)cc2)CCN1 28709630 GIKSWZLNXBOSEN-UHFFFAOYSA-N 287.363 0.854 0 40 CCAB COc1ccc(OCCC(=O)O[C@H](C)C(N)=O)cc1 28847493 UCNZOKYDVRVAPG-SECBINFHSA-N 267.281 0.881 0 40 CCAB CCc1nnc2n1CCN(C(=O)[C@@H](C)OCC1CC1)C2 69534869 LQSYKJMYIYMZAJ-SNVBAGLBSA-N 278.356 0.998 0 40 CCAB O=C(CS(=O)(=O)c1nccs1)NCC(F)(F)F 49102947 GQJLUJSTPVOCBH-UHFFFAOYSA-N 288.272 0.595 0 40 CCAB COc1ccc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1 4019693 YWZIKKBJLPUQRZ-UHFFFAOYSA-N 272.264 0.626 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1cc(F)cc(F)c1 14141003 AMRFFBIFPBHSLG-UHFFFAOYSA-N 281.218 0.454 0 40 CCAB O=C(O)Cn1cc(CNCCOCCO)c2ccccc21 62717178 NSJLIFMYJQPSAA-UHFFFAOYSA-N 292.335 0.824 0 40 CCAB CCN(CC)C(=O)[C@H]1CCCN1C(=O)[C@@H]1CC(=O)N(C)C1 67616289 VIWIGHMFKINHGK-VXGBXAGGSA-N 295.383 0.324 0 40 CCAB Cn1cccc1C(=O)N1CCO[C@H](CC(=O)O)C1 91292446 WFHAUCMHAUQASA-SECBINFHSA-N 252.270 0.341 0 40 CCAB O[C@@H](COCc1ccccc1)CN1CCNCC1 19909023 YIHQJPKHTNNGBO-CQSZACIVSA-N 250.342 0.469 0 40 CCAB CCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1 19924330 MEVYYSCQIGNMDD-UHFFFAOYSA-N 296.356 0.014 0 40 CCAB Cc1cscc1C(=O)N1CCO[C@H](C(=O)O)C1 94246464 YFLLZCRUNDSJLT-VIFPVBQESA-N 255.295 0.982 0 40 CCAB COCCOCCn1nc2c(cc1=O)CCCC2 97114847 PDLPKZHOEMCJNX-UHFFFAOYSA-N 252.314 0.785 0 40 CCAB CS(=O)(=O)N1CCC(c2ccc(C(=O)O)cn2)CC1 72343649 HJLBBXGITQIGJG-UHFFFAOYSA-N 284.337 0.919 0 40 CCAB CC(C)C[C@](C)(NC(=O)CCNC(=O)[C@@H]1C[C@H]1C)C(N)=O 84686816 ZRBSBAFGRSVYFX-HFAKWTLXSA-N 297.399 0.555 0 40 CCAB CCNC(=O)N1CCN(c2ccc3nccnc3n2)CC1 95418154 AZLVQZUEXXGWMC-UHFFFAOYSA-N 286.339 0.876 0 40 CCAB C[C@@H](NCCN1CCOCC1)C(=O)Nc1ccccc1 20300050 SVDIBBCVTMRAIC-CYBMUJFWSA-N 277.368 0.935 0 40 CCAB O=C(O)c1cnc(NS(=O)(=O)c2ccccc2)[nH]c1=O 217384006 URJBLGSOHDHAMP-UHFFFAOYSA-N 295.276 0.269 0 40 CCAB CNC(=O)[C@]1(C)CN(c2cc(C)ncn2)CCO1 72379626 MCKLDCWURGMWGV-LBPRGKRZSA-N 250.302 0.126 0 40 CCAB CCOc1ccc(S(=O)(=O)N(CC)CC(N)=O)cc1 39986081 BGIVREODJSRFSF-UHFFFAOYSA-N 286.353 0.581 0 40 CCAB Cc1nn(C)c2cnn(CCCNC(=O)C3CC3)c12 72240922 FKQXJULKUMGFMY-UHFFFAOYSA-N 261.329 0.995 0 40 CCAB O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1O 217415455 NUVUTJQEYSAZIO-CBAPKCEASA-N 268.294 0.087 0 40 CCAB Cc1nn(CC(=O)NC[C@@H](C)n2cncn2)c(C)c1C 72398038 GNGVLZPLFMIQIV-SECBINFHSA-N 276.344 0.777 0 40 CCAB COCCNC(=O)NC[C@@H](O)Cc1ccccc1 70639416 QOXAAKAYLPNZTN-LBPRGKRZSA-N 252.314 0.536 0 40 CCAB CC(C)Cn1cc(C(=O)NC(C)(C)CC(N)=O)cn1 184579348 QNUQCECOPLZWSX-UHFFFAOYSA-N 266.345 0.923 0 40 CCAB O=C(Nc1nc2c(s1)COCC2)c1ccc(O)nn1 75166172 MJPPLTQRCLLLER-UHFFFAOYSA-N 278.293 0.964 0 40 CCAB CC(C)S(=O)(=O)N1CCN(CCn2cccn2)CC1 75156485 GTKYFPWKFSRAHC-UHFFFAOYSA-N 286.401 0.239 0 40 CCAB CC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)[C@H](C)N)C1 79417779 XBRKQERTLYUAJG-JOYOIKCWSA-N 253.346 0.336 0 40 CCAB Cn1cc(C(=O)N2CCC[C@H]2c2cc(CO)[nH]n2)cn1 72386017 JYLAEMOOKBKHDC-LBPRGKRZSA-N 275.312 0.613 0 40 CCAB O=S(=O)(c1ccc(F)s1)N1CCOCC1 225386023 HYXSPDYWIBSSQM-UHFFFAOYSA-N 251.304 0.908 0 40 CCAB O=C(Cc1cccs1)N1CC[C@@H](N2C(=O)COC2=O)C1 225699107 AIXBTXBSEJYLQO-SECBINFHSA-N 294.332 0.870 0 40 CCAB C[C@]1(O)[C@@H](CO)O[C@@H](Oc2ccccc2)[C@](C)(O)[C@@]1(C)O 43509485 XHRFLHCENKCREB-MRLBHPIUSA-N 298.335 0.036 0 40 CCAB CCOc1cncc(N[C@H]2CCC(=O)N(C)C2)n1 96480590 FHMTXHGOGIEBFX-VIFPVBQESA-N 250.302 0.908 0 40 CCAB OCCN1CCO[C@@]2(CCCN(c3ncc(F)cn3)C2)C1 96226806 SLQIQOOTBYJXBC-AWEZNQCLSA-N 296.346 0.279 0 40 CCAB C[C@H](C(=O)N1CC(Nc2ncccn2)C1)n1cccn1 238918034 SSJYOPWJEAXMTA-SNVBAGLBSA-N 272.312 0.557 0 40 CCAB C[C@H](O)CNC(=O)c1nc(-c2cccs2)no1 95471342 QIGZMIQFESJZAT-LURJTMIESA-N 253.283 0.909 0 40 CCAB Cn1cnc2c1[C@@H](C(=O)O)CN(C(=O)C1CCOCC1)C2 96196758 PZPHCYISBOPRJC-JTQLQIEISA-N 293.323 0.357 0 40 CCAB Cn1ccc(C(=O)N2CCOC[C@@H]2c2ccn[nH]2)n1 257218165 DCBZMCFVQMVYNI-LLVKDONJSA-N 261.285 0.357 0 40 CCAB CNC(=O)[C@@]1(CCCc2cnccn2)CCCN1CCO 257306395 SUDXAEYZUZKSLM-OAHLLOKOSA-N 292.383 0.372 0 40 CCAB CO[C@H]1CCN(CC(=O)N2CCOCC2)C[C@@]12CCCO2 257220986 DNCBETYANVMXRA-ZFWWWQNUSA-N 298.383 0.115 0 40 CCAB Cc1ccc(CN(C)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 251493867 UAWYGOGMEQHEAV-CHWSQXEVSA-N 269.366 0.585 0 40 CCAB CC(C)(C)[C@@H](O)C[C@H](CO)NS(=O)(=O)c1ccco1 252481519 CNJGUFITAMIDGS-ZJUUUORDSA-N 291.369 0.716 0 40 CCAB Cn1cc(-c2noc(CNC(=O)Cn3cccc3)n2)cn1 390831833 VIKHXNGJLYXKSY-UHFFFAOYSA-N 286.295 0.588 0 40 CCAB Cc1noc(CN2C(=O)C(=O)N(CC(C)C)C2=O)n1 58404364 RIJPLNSRJCPLMW-UHFFFAOYSA-N 266.257 0.325 0 40 CCAB O=C(CSCCCNc1ncccn1)N1CCNC1=O 68067482 LTBNCHPUFDQIOH-UHFFFAOYSA-N 295.368 0.564 0 40 CCAB CCOC(=O)c1ccc(OC[C@H](O)CN(C)CCO)cc1 71806525 YEHNPTMWWDEMOD-CYBMUJFWSA-N 297.351 0.527 0 40 CCAB CC1(C)OCC2(CO1)CN(C(=O)c1cnccn1)C2 70971866 WGHDKMDQALNURF-UHFFFAOYSA-N 263.297 0.702 0 40 CCAB CCc1ncnc(N2CCN([C@H](C)CO)CC2)c1F 95981552 WOMSXOQDIKGBFJ-SNVBAGLBSA-N 268.336 0.681 0 40 CCAB COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 5186381 UKBDXPSZFQKEHF-RNJOBUHISA-N 299.282 0.916 0 40 CCAB CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2ccccc2)[S@@]1=O 5602242 ZRMMEMKMDKEFLL-XCLFUZPHSA-N 293.348 0.877 0 40 CCAB O=S(=O)(O)[C@@H]1C[C@@H]2[C@@H](c3ccccc31)N1ON2O1 5707372 XYUIPHRAAPDCSO-OPRDCNLKSA-N 270.266 0.753 0 40 CCAB O=C1C[C@@H](C(=O)O)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12321419 BECBFELKIRXSHO-SSDOTTSWSA-N 292.295 0.271 0 40 CCAB COc1ccc(C(=O)CC(=O)C(=O)O)cc1OC 12371186 VIKSEMHMAJEIDY-UHFFFAOYSA-N 252.222 0.930 0 40 CCAB O=C1NCCCc2nc(NC(=O)[C@@H]3CCOC3)sc21 211131458 OTGNEYGRKSHBQY-SSDOTTSWSA-N 281.337 0.794 0 40 CCAB COC[C@H](C)NC(=O)Cn1cnc2cc(F)ccc2c1=O 9513952 QMWBVRMXPGTUIN-VIFPVBQESA-N 293.298 0.687 0 40 CCAB O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1COc2ccccc2O1 19407691 MXDCQFRNZKRRFQ-CABZTGNLSA-N 277.276 0.902 0 40 CCAB CN(C)C(=O)CNC(=O)[C@@]1(C)CC1(Cl)Cl 40465461 PHRBKFKMOYXYCS-MRVPVSSYSA-N 253.129 0.775 0 40 CCAB CCCn1nnnc1CN1CCN(c2ncccn2)CC1 40466097 DSSOIRAKCDCJKJ-UHFFFAOYSA-N 288.359 0.195 0 40 CCAB Cn1cnnc1CNC(=O)COc1ccc(F)cc1F 40512123 LPOKOBKXESVHLA-UHFFFAOYSA-N 282.250 0.789 0 40 CCAB C[C@H]1CCCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)C1 29510000 ZCYPQVRDNUYQAJ-MLRMMBSGSA-N 291.351 0.356 0 40 CCAB Nc1nc(Cl)nc2c1ncn2[C@@H]1CC[C@@H](CO)O1 1614294 FNLILOONPKMGST-WDSKDSINSA-N 269.692 0.732 0 40 CCAB O=CN[C@@H](n1cnccc1=O)C(Cl)(Cl)Cl 3123950 YJMGUVAJPCCYOT-LURJTMIESA-N 270.503 0.858 0 40 CCAB C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@H]12 3872560 HGGAKXAHAYOLDJ-WAYXCLAOSA-N 285.321 0.374 0 40 CCAB in-man COC(=O)CCCCCNc1ccc2nnnn2n1 32871819 OVNBGANLGNOGII-UHFFFAOYSA-N 264.289 0.665 0 40 CCAB CC[C@H]1CN(c2ccc3nnnn3n2)CCN1CCOC 69738921 KMOIKVOAFCUXLD-NSHDSACASA-N 291.359 0.066 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCc2sccc2C1 54670441 MCIKDZNQJCEZBI-SSDOTTSWSA-N 253.327 0.690 0 40 CCAB CO[C@H](C(=O)NC[C@@H]1CN(C)CCO1)c1ccccc1 106166367 KWJJGWWKLCUKSH-KGLIPLIRSA-N 278.352 0.821 0 40 CCAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccnc1 101408208 CXQWOOSXZQXURS-TXFQPVFDSA-N 297.314 0.827 0 40 CCAB CCO[C@H]1CCCN(C(=O)C2(CN)CCOCC2)C1 44764011 AVCXLEMGPWDHGM-LBPRGKRZSA-N 270.373 0.769 0 40 CCAB CN1C(=O)N[C@](C)([C@@H]2CCCN(C[C@@H]3CCOC3)C2)C1=O 76059020 JSSKWEWUYMVJIB-YWPYICTPSA-N 295.383 0.675 0 40 CCAB COc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)c(OC)c1 62001846 MLOLWEZLWOAPTJ-VLRKGOCCSA-N 290.319 0.770 0 40 CCAB biogenic CCNC(=O)CNC(=O)[C@H](C)OCc1ccccc1 36392739 CCLQEDYEDSXPKG-NSHDSACASA-N 264.325 0.844 0 40 CCAB NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 10745826 CYXMKNKXCFITFO-SSDOTTSWSA-N 260.340 0.387 0 40 CCAB CC[C@@H](C)NC(=O)CN1C(=O)N[C@@H](CCSC)C1=O 3321607 TYUGRAJIWILNEU-BDAKNGLRSA-N 287.385 0.575 0 40 CCAB C[C@@H]1CCCC[C@]12NC(=O)N(CCS(C)(=O)=O)C2=O 49001945 WIRBBRYNQUPXIX-SKDRFNHKSA-N 288.369 0.532 0 40 CCAB CN(Cc1nccn1C)CC1CCN(CCO)CC1 69656489 WHUPDIINBYTBJO-UHFFFAOYSA-N 266.389 0.556 0 40 CCAB Cc1nc(Cl)cc(N2CCCN(CCO)CC2)n1 69841764 LRDDHWLNZCTJPQ-UHFFFAOYSA-N 270.764 0.943 0 40 CCAB CCO[C@H]1CCCN(C(=O)[C@@H](C)S(C)(=O)=O)C1 67522222 QHZPLAZRXBDJTA-ZJUUUORDSA-N 263.359 0.447 0 40 CCAB O=C(NCCCN1CCCC1=O)C(=O)Nc1ccncc1 9859002 WSBWUJDZVOQVES-UHFFFAOYSA-N 290.323 0.149 0 40 CCAB CN1CC[C@@H](N(C)S(=O)(=O)CCc2ccccc2)C1=O 71915800 KZHSAHANOBPYCZ-CYBMUJFWSA-N 296.392 0.721 0 40 CCAB CC(C)OCC[C@H]1CCCCN1S(N)(=O)=O 84621884 VDCAYYNSHBGXIT-SNVBAGLBSA-N 250.364 0.860 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](N)C(=O)OCC)c1C 31947343 UMSSHFZUEJHCQM-JTQLQIEISA-N 296.323 0.881 0 40 CCAB COCc1c(I)c(N)nn1C 72339463 UTZPBNSCNUCIRI-UHFFFAOYSA-N 267.070 0.753 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)C(=O)O 218522532 QSYZRGCBUDMZIR-LOWVWBTDSA-N 283.349 0.678 0 40 CCAB COc1c(Br)cncc1S(N)(=O)=O 72210821 GVLFZIQSIGBMGM-UHFFFAOYSA-N 267.104 0.500 0 40 CCAB Cc1ccc(C)c(NC(=O)C[C@@H](NCCN)C(=O)O)c1 32573515 YGVBGQQQYUIBPM-GFCCVEGCSA-N 279.340 0.634 0 40 CCAB C[C@@H]1OCC[C@@H]1NC(=O)N1CC[C@@H](CN(C)C)C1 195570486 MCFJXOFFQZTADB-SRVKXCTJSA-N 255.362 0.757 0 40 CCAB CN(C)c1ncc(C2=NO[C@](C)(C(=O)O)C2)cn1 226083693 QNFPABVDPQNCQD-NSHDSACASA-N 250.258 0.510 0 40 CCAB OC[C@H](O)COCC(F)(F)[C@@H](F)C(F)(F)F 98210563 MYYFNAVWRGBFBC-CRCLSJGQSA-N 256.142 0.892 0 40 CCAB CC(C)CC(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 95989048 YXDZEOBUTBHDQP-JTQLQIEISA-N 262.375 0.525 0 40 CCAB CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)N(C)C)O1 96186960 QETZPOGXMNSSPT-BBBLOLIVSA-N 255.318 0.036 0 40 CCAB CCS(=O)(=O)Nc1cc(Br)c(=O)n(C)c1 97098435 PJQLIBFICQAWHV-UHFFFAOYSA-N 295.158 0.909 0 40 CCAB C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 245226900 RJUXDYWRNZACOM-VZAMPYOESA-N 285.299 0.882 0 40 CCAB CC(=O)N1CCN[C@@H](C(=O)Nc2ccc(F)cc2)C1 257279104 OFAMDHMMAWILSP-GFCCVEGCSA-N 265.288 0.585 0 40 CCAB CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCO2)N(C)C 90607266 UDHFWGPUCALJQV-LBPRGKRZSA-N 291.351 0.086 0 40 CCAB CCOc1ncc(NS(C)(=O)=O)c(OCC)n1 96098745 MXAJREJCTXZTCP-UHFFFAOYSA-N 261.303 0.646 0 40 CCAB CCS(=O)(=O)N1CC2(C[C@H](OC)CS2)C1 575403782 KJCGVXUBGMLFKU-QMMMGPOBSA-N 251.373 0.542 0 40 CCAB C[C@@H](C(N)=O)S(=O)(=O)C/C=C/c1ccccc1 44938081 BFFGVGPDFSHLRB-YVFTVSHDSA-N 253.323 0.988 0 40 CCAB CCOc1ncccc1C(=O)NCCC(=O)NC 58431435 DAJRWASMRQENSJ-UHFFFAOYSA-N 251.286 0.346 0 40 CCAB O=C(NCC[C@@H](O)C1CC1)C(=O)NCc1ccco1 77108201 DQBHXIBKSWHIIT-LLVKDONJSA-N 266.297 0.173 0 40 CCAB C[C@@H](C(F)(F)F)S(=O)(=O)N[C@H]1CCCn2ncnc21 97115520 AUTXFQJXQVKNHH-BQBZGAKWSA-N 298.290 0.983 0 40 CCAB CS(=O)(=O)CC1(CNCc2cccnc2)CC1 83984560 XTDFSSFLCJWZFA-UHFFFAOYSA-N 254.355 0.996 0 40 CCAB C[C@H]1CN(c2ccccc2S(C)(=O)=O)CCN1 15443338 RJUFAYISIZRGRO-JTQLQIEISA-N 254.355 0.888 0 40 CCAB O=S(=O)(N[C@@H]1CCCN(C[C@H]2CCOC2)C1)C1CC1 1889116280 NPRQMFXMGOIURD-VXGBXAGGSA-N 288.413 0.569 0 40 CCAB CC1(C)CC(=O)c2c(ccc(C(=O)C[C@H](N)CO)c2N)O1 5138489 COSICWYFCAPPJB-QMMMGPOBSA-N 292.335 0.905 0 40 CCAB endogenous,in-man O=C(O)COc1ccc(CNCCCNCCO)cc1 13733265 AXTZLOLNCDQXJN-UHFFFAOYSA-N 282.340 0.212 0 40 CCAB CCN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)CC1 17008323 HZXBQHDDJXYSRI-VOAKCMCISA-N 280.368 0.897 0 40 CCAB Cc1ncc2c(n1)[C@]1(CCCN(S(C)(=O)=O)C1)OCC2 19287411 XCVOSKGEJVGXCS-CYBMUJFWSA-N 297.380 0.608 0 40 CCAB CCc1nn2c(=O)cc(CN3CCOCC3)nc2s1 32757935 FEZDOIJUXKVNHM-UHFFFAOYSA-N 280.353 0.546 0 40 CCAB CO[C@@]1(CCC(N)=O)CCCN(C(=O)c2cc[nH]n2)C1 2037937583 CYJNUHHECAQFLV-CYBMUJFWSA-N 280.328 0.296 0 40 CCAB CC(C)C(=O)N1CCC2(C1)CN(C(=O)[C@H]1[C@H]3COC[C@H]31)C2 1565547841 SPGXUNRNDGWLOM-CLLJXQQHSA-N 292.379 0.596 0 40 CCAB O=C(Cn1cncn1)NCc1cnn2c1CCCC2 225610938 WJDHVBAGLGBEMM-UHFFFAOYSA-N 260.301 0.127 0 40 CCAB Cn1cc[nH]c(=Nc2ccc3c(c2)OCCO3)c1=O 360923582 BFVWYLCJMBKVNA-UHFFFAOYSA-N 259.265 0.717 0 40 CCAB CCOC(=O)NCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100848547 ZWJZSWBXXLGXBJ-NAKRPEOUSA-N 278.308 0.540 0 40 CCAB NC(=O)CSc1nc2ccccc2n1CCO 122674 LARUGWZKZKDMAK-UHFFFAOYSA-N 251.311 0.606 0 40 CCAB C[C@H](CN1CCOCC1)NS(=O)(=O)N1CCCCC1 46035645 IUTMEBWFGHZYDD-GFCCVEGCSA-N 291.417 0.027 0 40 CCAB C[C@@H](CO)CCNc1ncnc2c1ncn2CCC(=O)O 1856397 DULGKDUIOOHICL-SECBINFHSA-N 293.327 0.731 0 40 CCAB CNc1ccc(/C=C2/NC(=S)NC2=O)cc1[N+](=O)[O-] 6911191 HNYSGQBQRSRHQT-XBXARRHUSA-N 278.293 0.982 0 40 CCAB O=C1C[C@H]2C(=O)C[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 102687049 FYBYTIAYCLNTRP-DHPDLVEQSA-N 283.283 0.970 0 40 CCAB O=S1(=O)CCN([C@H](CCO)c2ccccc2F)CC1 52530483 STACABYABMCGAS-CYBMUJFWSA-N 287.356 0.980 0 40 CCAB COC(=O)CN(C[C@@H]1CCCO1)C[C@@H]1CCCO1 47775837 BIKAVKSBVANGNW-RYUDHWBXSA-N 257.330 0.819 0 40 CCAB CCCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 12592650 POLXPCMEFWEZBF-UHFFFAOYSA-N 261.281 0.216 0 40 CCAB COc1ccnc(N2CCC3(CC2)OCCO3)n1 26705321 KHZCUDVOCVALHG-UHFFFAOYSA-N 251.286 0.829 0 40 CCAB COC(=O)c1cc(S(N)(=O)=O)c2ncccc2c1 58041556 CJHXLDMMOHBPHI-UHFFFAOYSA-N 266.278 0.669 0 40 CCAB CS(=O)(=O)NC1CCN(CCc2ccncc2)CC1 58279973 MRQOWXUDKDXVTJ-UHFFFAOYSA-N 283.397 0.638 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)N1CCOC[C@H]1C 44969705 CHNRTFUVYXKYCT-WDEREUQCSA-N 252.318 0.702 0 40 CCAB Cc1cccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1 44907255 NOZWFRJBHRWQOZ-SNVBAGLBSA-N 268.338 0.649 0 40 CCAB COCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC 2406246 FGPRHJZJARQMQO-LBPRGKRZSA-N 280.324 0.716 0 40 CCAB COC(=O)C(C)(C)NS(=O)(=O)N1CCC[C@H](C)C1 69326369 DWZOUTPUZRLORS-VIFPVBQESA-N 278.374 0.504 0 40 CCAB Cn1ncc2c(N3CCOCC3)nc(N3CCCC3)nc21 4375043 WFXHPMWYDITYAD-UHFFFAOYSA-N 288.355 0.800 0 40 CCAB OCC[C@@H]1CCCCN1C[C@H](O)COC[C@@H]1CCCO1 65522786 GMSIBAZBZPSFCX-KKUMJFAQSA-N 287.400 0.780 0 40 CCAB COc1cc(CNC[C@H]2CN(C)CCO2)cc2c1OCO2 69581336 FTNFFUJDXLEMEM-LBPRGKRZSA-N 294.351 0.844 0 40 CCAB COC(=O)CNC(=O)CCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 4600125 OKHUZOIMEIFBIX-IJLUTSLNSA-N 298.383 0.997 0 40 CCAB O=C1C[C@H](c2ccccc2)C(=O)N1CN1CCOCC1 5552265 ZKAPJPARQOIVBG-CYBMUJFWSA-N 274.320 0.819 0 40 CCAB CCNS(=O)(=O)c1ccc(C(=O)N(C)OC)cc1 9388322 FZPQSNPAOIGVGP-UHFFFAOYSA-N 272.326 0.618 0 40 CCAB COC(=O)c1ccc(CN(C)S(C)(=O)=O)cc1 72276833 XSBWLCWIHWLFPV-UHFFFAOYSA-N 257.311 0.865 0 40 CCAB O=C(O)c1nccnc1C(=O)Nc1n[nH]c2ncccc12 72401200 YMOXYYPIBKIJKN-UHFFFAOYSA-N 284.235 0.698 0 40 CCAB O=C(NCc1nnnn1C1CC1)c1ccc(F)nc1 72528678 MCXWFTYTTDJDSW-UHFFFAOYSA-N 262.248 0.472 0 40 CCAB CCc1cc(C(=O)NCC(=O)N2CCCCC2)[nH]n1 97491923 VHLKPJNTSQDSGG-UHFFFAOYSA-N 264.329 0.714 0 40 CCAB CCC[C@H](NC(=O)c1ccc(C#N)cn1)c1nnn[nH]1 95411827 DJXVNSDJONNRBV-VIFPVBQESA-N 271.284 0.738 0 40 CCAB CCn1cc(NC(=O)[C@@H]2CCN(C)C(=O)C2)cn1 95949039 DLQRGRSIYZOTHA-SECBINFHSA-N 250.302 0.710 0 40 CCAB CN(C)CCNS(=O)(=O)c1ccc(Cl)c(N)c1 21813090 SVLHMPVFGBITJH-UHFFFAOYSA-N 277.777 0.762 0 40 CCAB N[C@@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218003757 AGLJVKUFPAMEFM-SCZZXKLOSA-N 275.713 0.668 0 40 CCAB Cc1nc(N)ncc1C(=O)N1CCC[C@]1(C)C(=O)N(C)C 72392239 LZVZGHYHRGYJGP-CQSZACIVSA-N 291.355 0.450 0 40 CCAB Nc1cccc(OCC(=O)NCCCN2CCOCC2)c1 40302564 PRFGASPYYODABE-UHFFFAOYSA-N 293.367 0.486 0 40 CCAB COC(=O)[C@@H]1[C@H](O)CCCN1Cc1ccccn1 189579571 BKGCIMJXWPYLFO-NEPJUHHUSA-N 250.298 0.580 0 40 CCAB C[C@@H](C(=O)O)n1ccc2c(nnc3ccnn32)c1=O 40163913 LNLRLUBHWVDBDU-LURJTMIESA-N 259.225 0.085 0 40 CCAB CC1(C)[C@H]2CC[C@]1(C(=O)N1CCNCC1)[C@H](O)C2 85385763 UHJMLYDSMGHPOM-MISXGVKJSA-N 252.358 0.605 0 40 CCAB C[C@@H]1CN(CC(O)CN2CCCO[C@H](C)C2)CCCO1 194469865 CBLVTADOECZGGK-ZIAGYGMSSA-N 286.416 0.569 0 40 CCAB NC[C@@H]1CCN(c2ccc3c(c2)OCCO3)S1(=O)=O 222543733 BZDGSUXAVWXQLC-JTQLQIEISA-N 284.337 0.325 0 40 CCAB CCC(CC)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 95989058 CEWIUKHYDWPBII-JTQLQIEISA-N 276.402 0.915 0 40 CCAB OC[C@@]1(NCCN2CCOCC2)CCc2ccccc21 96487480 TYYFQRFFRUJGLT-INIZCTEOSA-N 276.380 0.742 0 40 CCAB COc1cc(C)n(CCNC(=O)c2ccncc2)c(=O)c1 238879297 OVSYKCWIYZHRRX-UHFFFAOYSA-N 287.319 0.990 0 40 CCAB CCOC(=O)C(=O)CN1C(=O)c2ccccc2C1=O 95774426 BZXPCRFWORVORB-UHFFFAOYSA-N 261.233 0.415 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(Cc2cccnc2NC)C1 257222004 DRMWCLCZMBYFCI-ZDUSSCGKSA-N 291.399 0.233 0 40 CCAB CNc1cc(C)nc([C@H]2COCCN2C(=O)CN(C)C)n1 257217836 DAVHEEPLTDVELR-LLVKDONJSA-N 293.371 0.288 0 40 CCAB Cn1nc(NCc2cnn(CC(F)F)c2)cc1C(N)=O 256050170 CZVQQFRCQXJSMV-UHFFFAOYSA-N 284.270 0.593 0 40 CCAB CNc1cc(CC2CCN([C@H]3COC[C@@H]3O)CC2)ncn1 257253707 JZZHNZULXVDNJA-KBPBESRZSA-N 292.383 0.533 0 40 CCAB COCc1nnc2n1CCN(Cc1cn[nH]c1)[C@@H]2C 585097270 JNKWAXHSOBNBDQ-SECBINFHSA-N 262.317 0.724 0 40 CCAB O=C(C1CC(O)C1)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CC1 585107675 QGRIXRHXPORLTB-TUUUFIMRSA-N 278.352 0.369 0 40 CCAB Cc1cccc(C[C@@]2(CO)CN(CC(=O)O)CCO2)c1 585277754 XPFNYYYDMKAOTB-HNNXBMFYSA-N 279.336 0.685 0 40 CCAB COC(=O)C[C@H](NS(C)(=O)=O)c1cccs1 70249181 NQWJRHNTWWSBHN-ZETCQYMHSA-N 263.340 0.902 0 40 CCAB CN1C[C@@H](C(=O)NCCOC2CCCCC2)CC1=O 95954406 PDEDGIZENBFXEE-NSHDSACASA-N 268.357 0.930 0 40 CCAB O=C([C@H]1CCOC1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96256272 AGICDNMCWQKTSV-RWMBFGLXSA-N 288.351 0.408 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(C[C@H]3CCOC3)C2)C1=O 107503702 PSSLGFGXHQNZHY-RISCZKNCSA-N 281.356 0.428 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(c3nccs3)[C@H]2C1 12175462 OAEKVIRRDOZMIG-WDSKDSINSA-N 275.380 0.003 0 40 CCAB Cc1nc2ccccc2c(=O)n1CC(=O)N1CCC1 12927316 FRUBVUHYHGZLLW-UHFFFAOYSA-N 257.293 0.937 0 40 CCAB O=C(NCCN1CCc2ccccc21)[C@@H]1CNCCO1 19746419 AFDJUWQHSFWCIF-AWEZNQCLSA-N 275.352 0.154 0 40 CCAB O=C(COC(=O)c1cnccn1)NCc1ccccc1 3320817 YSQCKQUUINZTGQ-UHFFFAOYSA-N 271.276 0.950 0 40 CCAB O=C(Cc1ccc2c(c1)OCO2)NCCn1nccn1 238821128 CREHRAJYMBXIKJ-UHFFFAOYSA-N 274.280 0.366 0 40 CCAB COCCCNC(=O)c1ccc(CS(C)(=O)=O)cc1 22927829 CHNWBNLIRZXQIU-UHFFFAOYSA-N 285.365 0.998 0 40 CCAB CC(C)[C@H](C)N(C)C(=O)Cn1ccc(=O)[nH]c1=O 27183037 SLWZYXOZAQJPRD-VIFPVBQESA-N 253.302 0.040 0 40 CCAB Cc1cn(CNC(=O)c2ccccc2)c(=O)[nH]c1=O 363279 OVVMMCHPAJDIHC-UHFFFAOYSA-N 259.265 0.233 0 40 CCAB COc1ccc(Nc2nn3c(=O)c(C)nnc3[nH]2)cc1 101230711 LWWQRIYRXDASLY-UHFFFAOYSA-N 272.268 0.873 0 40 CCAB Nc1nc(SCc2cc(=O)c(O)co2)c2nc[nH]c2n1 16951391 AGMCNAKQKQMSOB-UHFFFAOYSA-N 291.292 0.886 0 40 CCAB CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 19947354 OROBEQMQVZFJHA-CYBMUJFWSA-N 262.309 0.600 0 40 CCAB NC(=O)CC[C@H](NC(=O)CCc1ccccc1)C(=O)O 19264654 GDNIEBFHGAMOER-NSHDSACASA-N 278.308 0.454 0 40 CCAB CS(=O)(=O)N1CCC(NCc2cccnc2)CC1 30656542 PLTIBHMNEYYRQN-UHFFFAOYSA-N 269.370 0.595 0 40 CCAB CC[C@@H](CNc1ccc2nnnn2n1)N1CCCC1 40520257 ASOKJSABBWYBLT-JTQLQIEISA-N 261.333 0.806 0 40 CCAB CCN1C(=O)N(CC)[C@H]2[C@H]1N(C(C)=O)C(=O)N2C(C)=O 134171 HPGVPEBGABNICS-NXEZZACHSA-N 282.300 0.247 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(c2cnccn2)C1 29752878 DJAYGWSPKZOFBB-STQMWFEESA-N 290.367 0.988 0 40 CCAB C[C@@H](C(=O)O)[C@H](NC(=O)c1ccccc1)C(=O)O 1737935 PCZYIIUYRJXTGB-APPZFPTMSA-N 251.238 0.590 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)O)cc1 306178 LWDFZAVDBWZJDQ-SECBINFHSA-N 288.350 0.417 0 40 CCAB COC(=O)C(C(=O)OC)[C@](C)(Br)C(=O)OC 2046317 BYBFHCSTOLZYNS-VIFPVBQESA-N 297.101 0.275 0 40 CCAB CCOC(=O)[C@H]1[C@H](C)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4811598 OCWRIZLQAKGMPN-PYUPQCDSSA-N 286.324 0.705 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)NCC2CC2)o1 32914438 HGJHUZFSOOJVLQ-UHFFFAOYSA-N 258.299 0.328 0 40 CCAB CN(C)CCCNC(=O)C(=O)NCc1ccccc1 8091122 MECPCWFQLAHMDO-UHFFFAOYSA-N 263.341 0.371 0 40 CCAB CCOC(=O)NC(=O)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 104184138 WTRQEGQKYFCKGS-PQFOHKHZSA-N 253.254 0.457 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(C2CC2)on1 41452786 JJKLXFFWOZXAST-MRVPVSSYSA-N 270.310 0.469 0 40 CCAB O=C(O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 12394764 VJELCHKABACGNS-UHFFFAOYSA-N 287.275 0.995 0 40 CCAB CCc1ccc(OCC(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1 37449737 DURUOLSKSKPYCL-YPMHNXCESA-N 293.319 0.674 0 40 CCAB O=C(c1cccnc1)N1CCN(c2ncccn2)CC1 1031335 FJRDQTCABLDDQW-UHFFFAOYSA-N 269.308 0.834 0 40 CCAB COCCNC(=O)NC(=O)CNc1ccccc1C(C)=O 12543454 LUSILCJSIHUIQS-UHFFFAOYSA-N 293.323 0.773 0 40 CCAB O=c1ccn(CCc2nc3ccccc3[nH]2)c(=O)[nH]1 61957875 QREKMFKBXSFVHV-UHFFFAOYSA-N 256.265 0.656 0 40 CCAB O=C(Cn1cccc(C(=O)O)c1=O)Nc1nccs1 35605712 KKXUFRZWLLQGSH-UHFFFAOYSA-N 279.277 0.642 0 40 CCAB Cc1cc(O)n2nc(CC(=O)NCc3ccco3)nc2n1 102719735 MQSVVCWKHUNRRM-UHFFFAOYSA-N 287.279 0.590 0 40 CCAB Cn1c(=O)n(C)c2cc(CNCC3CCNCC3)ccc21 10434709 NTGCPHHTXFUFGM-UHFFFAOYSA-N 288.395 0.966 0 40 CCAB CCCn1c(O)nnc1SCCN1C(=O)CCC1=O 28011685 NMKYDLXGIBSNBD-UHFFFAOYSA-N 284.341 0.635 0 40 CCAB CN(C)C1CCN(c2ncnc3c2cnn3C)CC1 48462350 JVBHUMYRWCAPAK-UHFFFAOYSA-N 260.345 0.894 0 40 CCAB CN1CCN(C[C@H]2CCCN(CCC(=O)O)C2)CC1 69521256 OJEMNDBZTGZVOR-ZDUSSCGKSA-N 269.389 0.421 0 40 CCAB CCOC(=O)N1CCN(c2cc(C)nc3ncnn23)CC1 69573010 HGLDAHSSBCBASR-UHFFFAOYSA-N 290.327 0.711 0 40 CCAB Cc1cnn(C[C@H](C)N[C@H](C)C(=O)NC[C@@H]2CCCO2)c1 69592283 YCUAQBRNWXVZJU-MJBXVCDLSA-N 294.399 0.853 0 40 CCAB CC(C)(O)CN1CCN(C(=O)CC[C@@H]2CCCO2)CC1 69947283 NGBBMIMPEJFJSI-ZDUSSCGKSA-N 284.400 0.861 0 40 CCAB CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)N1CCC1 69901997 PATLQTQVRQIEFX-KGLIPLIRSA-N 279.384 0.694 0 40 CCAB CCS(=O)(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 69929244 XVLRFXRZGBHONI-UHFFFAOYSA-N 297.380 0.257 0 40 CCAB CNC(=S)N1CCN(CC(=O)N2CCCCCC2)CC1 13731001 NWBVHWKWNYHJOP-UHFFFAOYSA-N 298.456 0.511 0 40 CCAB Cn1nccc1C(=O)NCCN1CCCCCC1=O 65434974 LGHJKHVUXJSAGX-UHFFFAOYSA-N 264.329 0.553 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)c2cccs2)n1 9114458 VABJGYIKENRFOW-UHFFFAOYSA-N 279.325 0.938 0 40 CCAB O=C(CSc1nnc2ccccn12)N1CCNC1=O 9479258 PGVCKKKLRWDOLM-UHFFFAOYSA-N 277.309 0.373 0 40 CCAB C[C@]1(NC(=O)Nc2cccnc2)CCS(=O)(=O)C1 96992662 VSZBCDPTCKGFHU-NSHDSACASA-N 269.326 0.780 0 40 CCAB Cc1ccccc1C(=O)N1CCN(C(=O)[C@@H](C)O)CC1 97032247 WNMGZWVYZWYTNG-GFCCVEGCSA-N 276.336 0.660 0 40 CCAB Cc1cc(F)cc(C(=O)N2CCN(C(=O)[C@@H](C)O)CC2)c1 97032245 BLVNEEQKVAOZBQ-LLVKDONJSA-N 294.326 0.799 0 40 CCAB Cc1nc(S(=O)(=O)N2C[C@@H]3CCCN3C[C@@H]2C)cn1C 72282385 HGSYRPHAVLMIDV-JQWIXIFHSA-N 298.412 0.586 0 40 CCAB NC(=O)NC(=O)[C@H](c1ccccc1)N1CCn2ccnc2C1 97201431 FFSHJZDQTNSOFD-ZDUSSCGKSA-N 299.334 0.635 0 40 CCAB CC[C@@H](O)CCNS(=O)(=O)C[C@H]1CCOC1 84733252 DHTUKULWKDSZIQ-VHSXEESVSA-N 251.348 0.103 0 40 CCAB CCCN(C)S(=O)(=O)NC[C@@H]1CCC[C@@H]1O 95441152 CDEVZTHDSXZGLP-UWVGGRQHSA-N 250.364 0.324 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)c1cnc2ccccc2n1 88374769 LTWRKEYVXZPGGC-GFCCVEGCSA-N 287.275 0.555 0 40 CCAB O=C(O)COc1cccc(CNCCN2CCOCC2)c1 62718590 GESCMUPGKLTIFG-UHFFFAOYSA-N 294.351 0.572 0 40 CCAB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218071403 YMHJIJLGGOWUDY-UPJWGTAASA-N 285.365 0.143 0 40 CCAB O=C(Nc1nc[nH]n1)[C@H](c1ccccc1)n1cnnn1 79474037 JONASJMQGFEIGL-VIFPVBQESA-N 270.256 0.019 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CN 218553329 GPUAUKVOCDONPK-WOPDTQHZSA-N 288.800 0.897 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(CN)CN 218023573 KHBDGLZRRXTTKR-VXGBXAGGSA-N 268.382 0.491 0 40 CCAB Cc1cc(N)c(N2CCOCC2)cc1-n1cnnc1 216754470 STNYSMTZMYRDPY-UHFFFAOYSA-N 259.313 0.995 0 40 CCAB Nc1ccc(N2CCCC2=O)cc1S(N)(=O)=O 199747765 WXVXERUUSVBYEC-UHFFFAOYSA-N 255.299 0.043 0 40 CCAB O=C(c1ncccn1)N1CC[C@H](Oc2cnccn2)C1 225795901 XPAPVJRHBOIBMM-JTQLQIEISA-N 271.280 0.560 0 40 CCAB CCS(=O)(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21 223025298 FETJMMUKRGCDQK-NSHDSACASA-N 285.321 0.777 0 40 CCAB CCC(=O)N1CCN(C(=O)C[C@H]2CCCO2)CC1 84718659 CNDRDGXBGNVHPV-LLVKDONJSA-N 254.330 0.636 0 40 CCAB c1cnc(OCc2nnc3n2CCN(CC2CC2)C3)nc1 96259044 MYTVRRRHBFCZQR-UHFFFAOYSA-N 286.339 0.873 0 40 CCAB CC(C)C[C@@](C)(CN)NS(=O)(=O)c1cn(C)cn1 95431217 FEWKPFPNDSRKFC-NSHDSACASA-N 274.390 0.462 0 40 CCAB COc1ccc(C2=N[C@]3(CCNC3)N(C)C2=O)cc1 96516457 DQXQBFNPEUDRSG-CQSZACIVSA-N 259.309 0.646 0 40 CCAB COc1ccc(CC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cc1 257231026 GEXCBLXRBFUKMO-ZIAGYGMSSA-N 278.352 0.371 0 40 CCAB C[C@@]1(C(N)=O)CN(Cc2cccc(C(=O)O)c2)CCO1 257210418 BUMWHBOBEDYAJP-AWEZNQCLSA-N 278.308 0.461 0 40 CCAB OCCN(CCO)Cc1cnc([C@@H]2CCCCO2)nc1 257320824 VYUBUPQUBWTROG-ZDUSSCGKSA-N 281.356 0.505 0 40 CCAB CCn1cc(C(=O)N2CCO[C@@](C)(C(=O)NC)C2)c(C)n1 257311120 UIBWASUMIBDTKB-CQSZACIVSA-N 294.355 0.189 0 40 CCAB CN(C)Cc1nccnc1C1CCN(CC(=O)O)CC1 257201664 AIMAYDWIPXMJNU-UHFFFAOYSA-N 278.356 0.802 0 40 CCAB COCCCNC(=O)CN(C)[C@@H](C)c1nc(C)no1 58044887 BGDPKECAUUCSMV-VIFPVBQESA-N 270.333 0.524 0 40 CCAB C[C@@H](c1ccco1)N(C)S(=O)(=O)N1CCOCC1 69094160 XJQYJQBJPHENQG-JTQLQIEISA-N 274.342 0.849 0 40 CCAB COC(=O)[C@@H]1CC(=O)N(CC(=O)OC(C)(C)C)C1 953033681 DFWKPTXASLZXBN-MRVPVSSYSA-N 257.286 0.350 0 40 CCAB COc1cccc(CC(=O)N2CC(Cn3cncn3)C2)c1 1565523144 ZOIPISXELBHOHL-UHFFFAOYSA-N 286.335 0.988 0 40 CCAB Cc1cc2nc3c(c(=O)n2o1)CN(C(=O)C1CC1)CC3 15414110 CUIYSGAKBLERGX-UHFFFAOYSA-N 273.292 0.891 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NC1CCCCCC1 6937911 YOFXUJVMMBNZEU-UHFFFAOYSA-N 265.313 0.376 0 40 CCAB Cc1cc(N2C[C@H](CO)[C@@H](CO)C2)n2nccc2n1 1889077215 LRMLSMQXEVBDDZ-GHMZBOCLSA-N 262.313 0.075 0 40 CCAB Cc1nsc(N2CC(Oc3ccnc(C(N)=O)c3)C2)n1 1889096857 YBCYPZHHTUIFLB-UHFFFAOYSA-N 291.336 0.608 0 40 CCAB CS(=O)(=O)N1CC[C@H]2CN(c3ccccn3)C[C@@H]21 1889130283 SCMOOXOCLWAXET-QWRGUYRKSA-N 267.354 0.552 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2ccoc2)CC1 25232761 CIGQNYSANGELPR-UHFFFAOYSA-N 265.313 0.220 0 40 CCAB CCOC(=O)NCc1nnc2ccc(N3CCCC3)nn12 238870886 MWIPQWJHJKGPOW-UHFFFAOYSA-N 290.327 0.971 0 40 CCAB NC(=O)C(=O)NCC[C@H](O)c1cccc(Cl)c1 225613023 RLQRSKKPSMUWSJ-VIFPVBQESA-N 256.689 0.365 0 40 CCAB O=C(O)COCCOCCN1C(=O)c2ccccc2C1=O 34462688 AGGILFWPOHHPKV-UHFFFAOYSA-N 293.275 0.400 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 6527013 YOOFQLMTHFOERW-NJBDSQKTSA-N 275.260 0.646 0 40 CCAB CC(=O)c1c[nH]c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 40468072 KUZSXYURAQGRIV-VIFPVBQESA-N 270.310 0.134 0 40 CCAB CN(Cc1ccc(F)cc1)S(=O)(=O)N1CCOCC1 40488209 XIOKLFVQVYKGQM-UHFFFAOYSA-N 288.344 0.835 0 40 CCAB O=C(CNCc1ccc(F)cc1F)N1CCOCC1 51017489 FVMJNVHTWJLKGY-UHFFFAOYSA-N 270.279 0.913 0 40 CCAB CCOc1ccc(CN(CCO)CCO)cc1C(=O)OC 213657 WXCWKMKSNGJMJE-UHFFFAOYSA-N 297.351 0.659 0 40 CCAB CCCNC(=O)NCCCNS(=O)(=O)CC 51674434 CRKDMVWFXOKBNX-UHFFFAOYSA-N 251.352 0.025 0 40 CCAB CN(CC(=O)OC(C)(C)C)C(=O)C1=NN(C)C(=O)CC1 60344505 ZTXHWPQEAZIVHM-UHFFFAOYSA-N 283.328 0.395 0 40 CCAB CCN1CCC[C@@H]1CNc1c(NCCN(C)C)c(=O)c1=O 101691304 QLVCHKBESSZYBH-LLVKDONJSA-N 294.399 0.152 0 40 CCAB O=C1CN(S(=O)(=O)c2ccc(F)c(F)c2)CCN1 7216329 PQUREJGDFJSSMS-UHFFFAOYSA-N 276.264 0.085 0 40 CCAB C[C@H](N)[C@H]1CCCCN1S(=O)(=O)c1c[nH]cn1 70415117 CGGIUBVVINKHQE-DTWKUNHWSA-N 258.347 0.300 0 40 CCAB O=C(CNC(=O)c1ccccn1)NCc1ccco1 22518638 LTSJGWQIZBTAOK-UHFFFAOYSA-N 259.265 0.721 0 40 CCAB Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)nn1C 9122131 IMCPIOQGCFILAP-UHFFFAOYSA-N 284.275 0.864 0 40 CCAB CCOC(=O)C1CCN(c2nc(C)cc(=O)[nH]2)CC1 21658266 QVUBJHVBVQYCFI-UHFFFAOYSA-N 265.313 0.858 0 40 CCAB Cn1cc(CCNC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cn1 42717058 QBBWZPHSSPFDTK-AWEZNQCLSA-N 299.330 0.861 0 40 CCAB CC[C@H](C)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100314786 XTVCCEKQOMHQJX-VNCLEBCXSA-N 251.282 0.652 0 40 CCAB COC(=O)CN1C(=O)[C@@](O)(C(F)(F)F)c2ccccc21 2052712 MGHGTEAZTUMYFX-LLVKDONJSA-N 289.209 0.956 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1CCCn1ccnc1 26383047 NTWWOBKBEOIIPG-UHFFFAOYSA-N 270.292 0.977 0 40 CCAB CC[C@@H]1CN(C(=O)[C@H]2CCCN2S(C)(=O)=O)CCO1 44866965 UBLYIQSJQWNAAH-GHMZBOCLSA-N 290.385 0.048 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccoc1 44977842 SGTWZUOKNHYEDJ-UHFFFAOYSA-N 277.280 0.214 0 40 CCAB O=C(NCc1ccoc1)NCc1nnc2n1CCC2 45387997 ZGCNAHNBVUMDBP-UHFFFAOYSA-N 261.285 0.817 0 40 CCAB COc1ccc(C)cc1[C@@H](C)NC(=O)Cn1cnnn1 48275046 CLUKTCWDSYZQTE-SNVBAGLBSA-N 275.312 0.868 0 40 CCAB O=C1CN(C(=O)CN2CCC[C@@H]2c2ccsc2)CCN1 48367332 BVUASCXPWQPLSN-GFCCVEGCSA-N 293.392 0.843 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@@](C)(C(=O)O)C1 62913031 SWYPHXOCLWQIIN-SNVBAGLBSA-N 255.299 0.783 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 70391058 HAUKCORFBNYADS-JQWIXIFHSA-N 277.276 0.475 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)no1 49318921 KAFNHJFXZZDSBA-VIFPVBQESA-N 287.341 0.137 0 40 CCAB Cc1nn(S(=O)(=O)N(C)C)c(C)c1Br 4112052 VMFDAZYSNHEHHW-UHFFFAOYSA-N 282.163 0.917 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1cccc2ncccc12 13629940 XKWPKGROGORIGU-SECBINFHSA-N 273.292 0.670 0 40 CCAB CCCNC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 6359873 BGNPXKFOXDTBIW-UWVGGRQHSA-N 250.298 0.464 0 40 CCAB Cc1cc(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)n(C)n1 65407789 YFGATHCMPCIYAS-RYUDHWBXSA-N 280.372 0.568 0 40 CCAB C[C@@H](C(N)=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 14093787 MUYKUYXVFWZVDH-QMMMGPOBSA-N 260.297 0.229 0 40 CCAB C[C@H]1CN(C(=O)NCCCn2cncn2)CCO1 65586978 HERNKFBVIRZWDZ-JTQLQIEISA-N 253.306 0.099 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)/C=C/c1ccc(F)cc1 19430770 SDLSFNVVWHPYMT-NDYVEPOPSA-N 279.267 0.885 0 40 CCAB Cc1cccc(CN2CCN(CC(=O)O)C(=O)C2=O)c1 15864700 JJKGBDQCSUYDLX-UHFFFAOYSA-N 276.292 0.250 0 40 CCAB C[C@H](C(=O)N(C)c1ccccc1)[S@](=O)CCO 97046656 GBQMNSCRXYYHTD-QGHHPUGFSA-N 255.339 0.779 0 40 CCAB CCc1c(C(=O)N2CC[S@](=O)C(C)(C)C2)nnn1CC 95964810 RFAZWDOQACGMAZ-HXUWFJFHSA-N 298.412 0.844 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccccc1N(C)C 95966317 JMSQCRKKVOXGCH-JSGCOSHPSA-N 278.352 0.861 0 40 CCAB CN(C)S(=O)(=O)N(C)[C@@H](CCO)c1ccccc1 89319482 XFROGFOMOYWMAB-LBPRGKRZSA-N 272.370 0.848 0 40 CCAB O=C1NC[C@H](C(=O)NCCc2ccc(Cl)s2)N1 89800122 OJOAPRHTAILHQO-SSDOTTSWSA-N 273.745 0.742 0 40 CCAB C[C@H](C(=O)N1CCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 32945319 WPTRIEKOGPSJFZ-UTUOFQBUSA-N 276.336 0.949 0 40 CCAB NCC(=O)N1CCC[C@@H]1c1nccnc1-n1ccnc1 72367520 OLDFAQUFDCMSEL-SNVBAGLBSA-N 272.312 0.285 0 40 CCAB CC[C@@H](Sc1nnc(O)[nH]c1=O)C(=O)N1CCCC1 71405411 LBDBQJDKNWWBPF-SSDOTTSWSA-N 284.341 0.364 0 40 CCAB CNc1nc(C2CCNCC2)nc2c1CN(C)CC2 35605790 XTTSOVYTIHYBQY-UHFFFAOYSA-N 261.373 0.973 0 40 CCAB CC(C)N1CCN(Cc2ccncc2)C[C@@H]1C(N)=O 72367939 VWQHRTKWTVGHPN-CYBMUJFWSA-N 262.357 0.462 0 40 CCAB CC12C[C@@H](c3ccc4c(c3)OCO4)C(C(=O)N1)C(=O)N2 62001802 ONAFJEYNPAMEAN-YZOYKTSDSA-N 274.276 0.481 0 40 CCAB biogenic COc1ccc(OC[C@H]2CN(CCO)CCO2)cc1 217492445 LKDMPBZQTZEMRI-CQSZACIVSA-N 267.325 0.767 0 40 CCAB NCC(=O)NC[C@@H]1CCCN(Cc2ccccc2)C1 79404120 MVJJMNYHHRPZDE-AWEZNQCLSA-N 261.369 0.974 0 40 CCAB CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)NC(C)C 225404396 DHNYLVZZRLRMSQ-NWDGAFQWSA-N 267.373 0.500 0 40 CCAB biogenic,in-vitro Cn1cnc(CNC(=O)N[C@H]2c3ccccc3C[C@@H]2O)n1 332779433 ONPOHBCQSHNXRR-AAEUAGOBSA-N 287.323 0.273 0 40 CCAB Cc1c[nH]/c(=N/C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)[nH]1 96482993 QIRXBIMEJRMRJM-SSDOTTSWSA-N 290.245 0.489 0 40 CCAB CC[C@H]1COCCN1C(=O)N=c1ccn(CCCOC)[nH]1 331253491 RODMEYHDSGCRGQ-LBPRGKRZSA-N 296.371 0.984 0 40 CCAB Cn1c(N2CCC[C@@H](N)C2)nc2c(c1=O)CCCC2 96516833 DKFJHBKKPLWVFW-SNVBAGLBSA-N 262.357 0.587 0 40 CCAB CC[C@@H]1CN(C(=O)CCCCN2CCOCC2)C[C@H]1O 330510606 QKXVCPMPTAYLSU-ZIAGYGMSSA-N 284.400 0.718 0 40 CCAB CN1CCN(C(=O)[C@@H]2C[C@@]23C(=O)N(C)c2ccccc23)CC1 96243436 ZQPSFPPUPJAMER-GUYCJALGSA-N 299.374 0.695 0 40 CCAB O=C(O)[C@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1 96528904 BNGYRMPXEFHWMD-LURJTMIESA-N 277.202 0.883 0 40 CCAB Cc1cc(CNS(=O)(=O)CCOC(C)C)on1 96451026 VZHFWKHKIZWCKF-UHFFFAOYSA-N 262.331 0.827 0 40 CCAB C[C@](Br)([C@@H](O)C1CC1)S(C)(=O)=O 96521325 KXIKRTIOZJQRJV-NKWVEPMBSA-N 257.149 0.913 0 40 CCAB O=C(O)c1ccccc1C(=O)NCc1nc(S)n[nH]1 95116158 AFIUZLZEMAHLNH-UHFFFAOYSA-N 278.293 0.722 0 40 CCAB c1cnc(N2CCc3ncc(Cn4cncn4)n3CC2)nc1 96067916 XFFVBAIBGZUIDE-UHFFFAOYSA-N 296.338 0.376 0 40 CCAB CC(C)Oc1ccc(NC(=O)C(=O)NCCO)cc1 97074686 AXLRTBGPKBMTDQ-UHFFFAOYSA-N 266.297 0.521 0 40 CCAB C[C@@H]1CCCN1C(=O)c1n[nH]c2c1CN(C(N)=O)CC2 96066616 JCKAXTIMGKIDGK-MRVPVSSYSA-N 277.328 0.471 0 40 CCAB COc1ccc(F)cc1C(=O)N1CCO[C@](C)(C(N)=O)C1 257232754 GMGMXNJITAPWPT-AWEZNQCLSA-N 296.298 0.551 0 40 CCAB Cc1nccc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257251724 JRXLJMYHNZMSKQ-NSHDSACASA-N 284.385 0.771 0 40 CCAB Cc1cc(OC2CN(C(=O)c3ccoc3)C2)n2ncnc2n1 618256822 XQNBXWFOVIIJSO-UHFFFAOYSA-N 299.290 0.929 0 40 CCAB CSc1ccc([C@H](O)CNC(=O)C(=O)NC2CC2)cc1 96103240 ZYXMMJDEXUWJNX-GFCCVEGCSA-N 294.376 0.837 0 40 CCAB O=S1(=O)CC[C@H](CN[C@@H]2Nc3ccccc3NO2)C1 575422644 VTFOCNMTULGKSA-BXKDBHETSA-N 283.353 0.764 0 40 CCAB CNC(=O)CC[C@@]1(OC)CCCN(Cc2cc[nH]n2)C1 585277427 WJYWVNVFZRRNAW-AWEZNQCLSA-N 280.372 0.917 0 40 CCAB CCc1nnsc1C(=O)N1CCn2c(CC)nnc2C1 69461947 NNIXMNDOKUXLSV-UHFFFAOYSA-N 292.368 0.910 0 40 CCAB Cc1nnc2n1C[C@@H](NC(=O)c1cnn3cccnc13)CC2 97199110 FJRLPBQJIAYYHO-JTQLQIEISA-N 297.322 0.374 0 40 CCAB Cc1cc(C)n2nc(C(=O)N3CCC[C@H]3C(=O)O)nc2n1 37435119 NIWDNNUVLYQLHD-VIFPVBQESA-N 289.295 0.430 0 40 CCAB Cc1ccc(NC(=O)C(=O)NCCN(C)C)cc1C 5184326 PYPXXLQSQLBZEF-UHFFFAOYSA-N 263.341 0.920 0 40 CCAB COC(=O)C1=CC(c2ccc(F)cc2)=NS(=O)(=O)N1 12357476 TZAZOZAOUPFPPL-UHFFFAOYSA-N 284.268 0.520 0 40 CCAB CN1CCN(S(=O)(=O)c2ccsc2CN)CC1 15424089 ZZRGHOFEKVMHIB-UHFFFAOYSA-N 275.399 0.143 0 40 CCAB O=C(/C=C\c1ccccc1Cl)NC[C@@H](O)CO 16980306 NCXSZZDMNXWCGL-WWQCOOJYSA-N 255.701 0.823 0 40 CCAB Cc1cc(C(=O)N[C@H](CCC(N)=O)C(=O)O)c(C)o1 19275211 KOVBBGZJEXNGGV-SECBINFHSA-N 268.269 0.345 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNC(=O)c2nonc2N)C1 19462567 XXDINFVFQBGFTE-DTORHVGOSA-N 267.333 0.360 0 40 CCAB OC[C@]12CCC[C@@H]1CN(c1ncnc3n[nH]cc13)C2 1888844288 QTXNUBSATMERKU-NOZJJQNGSA-N 259.313 0.952 0 40 CCAB C[C@H](C(=O)N1CCN(c2ncccn2)CC1)n1cccn1 28194106 DLWHMQOKYFMAPR-GFCCVEGCSA-N 286.339 0.583 0 40 CCAB CN1C(=O)CC[C@H]1c1nc(CNC(=O)C2CC2)no1 1775963808 DQWVEWOHOBHHPH-QMMMGPOBSA-N 264.285 0.389 0 40 CCAB biogenic,in-vitro CCc1nnc2ccc(N3C[C@@H]4CNC[C@@H]4C3)nn12 2086846617 ZXLJDLKEDAGERU-AOOOYVTPSA-N 258.329 0.342 0 40 CCAB O=C(NC[C@@]1(OCCO)CCOC1)c1cccs1 617718035 RAJPQWLMJYUKOS-LBPRGKRZSA-N 271.338 0.646 0 40 CCAB CC(C)OCCCNC(=O)[C@@H]1CCS(=O)(=O)C1 40467575 RIJUVTKXLUYEOC-SNVBAGLBSA-N 263.359 0.352 0 40 CCAB CO[C@]1(C(F)(F)F)NC(=O)/C(=C/C(=O)O)S1 31773313 RIMKXXZGQHQTGG-XDVGHUOJSA-N 257.189 0.680 0 40 CCAB Cc1ccc(-n2nnnc2SCC(N)=O)cc1C 248023 HFGAIFODNKOTMW-UHFFFAOYSA-N 263.326 0.857 0 40 CCAB O=C(Cn1ccccc1=O)NC1CCC2(CC1)OCCO2 46191381 KHHMDMKBYUVWFN-UHFFFAOYSA-N 292.335 0.650 0 40 CCAB Cn1c(N)c(C(=O)Cc2ccccc2)c(=O)n(C)c1=O 1563205 ALTBIISFBIOZOD-UHFFFAOYSA-N 273.292 0.092 0 40 CCAB CCOC(=O)N1CCC(NC(=O)c2nccnc2N)CC1 21440430 SPNXLCYFILBPDM-UHFFFAOYSA-N 293.327 0.410 0 40 CCAB COC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1 2622090 VKLYMAQZFAMGIA-UHFFFAOYSA-N 290.275 0.561 0 40 CCAB COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 100634650 XXSHSQUHWOLXHX-IAGXKZSMSA-N 293.319 0.120 0 40 CCAB CCN1CCCC[C@H]1C(=O)N[C@H](C)CS(=O)(=O)CC 106852991 WGAHDBPDVLGAJS-NEPJUHHUSA-N 290.429 0.800 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]16CCC[C@@]56[C@@H]2[C@@H]43 104284139 HZYORRWLOHIHCH-MDYUBUCKSA-N 257.293 0.120 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)N1CCO[C@H](C(=O)O)C1 43701731 CIYZBURXNDTKHK-PWSUYJOCSA-N 279.292 0.766 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)O)CC2)C1 35126960 ZPEBEKHBEQIZHU-STQMWFEESA-N 297.399 0.193 0 40 CCAB O=C(CN1C(=O)c2ccccc2C1=O)O[C@H]1CCOC1=O 3237626 FVWFMWRXVAQVQZ-JTQLQIEISA-N 289.243 0.141 0 40 CCAB COC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C 10028135 KRUWQCSWFRFDEY-UHFFFAOYSA-N 269.253 0.748 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@@H]1c1ccncc1 44907230 ODGVPXALEDWKMH-CYBMUJFWSA-N 297.380 0.796 0 40 CCAB CC1(C)COCCN1C(=O)CNC(=O)NCc1ccco1 58401665 QOBCADWGNAPABG-UHFFFAOYSA-N 295.339 0.716 0 40 CCAB CCCOc1ccc(N2C(=O)C[C@H](NCCO)C2=O)cc1 2230476 YAJBHADAJJWQAW-ZDUSSCGKSA-N 292.335 0.689 0 40 CCAB O=C1CC[C@H](NC(=O)c2cccc(F)c2)C(=O)N1 82260120 HOKHRSLJKPPDCV-VIFPVBQESA-N 250.229 0.361 0 40 CCAB COc1ncccc1C(=O)N(C)Cc1nnc2n1CCC2 65390731 IRDNCJLGRBGBDW-UHFFFAOYSA-N 287.323 0.900 0 40 CCAB COCC(=O)N[C@@H](C)CN(C(=O)COC)c1ccccc1 69900168 KNXYPWXHGPASCC-LBPRGKRZSA-N 294.351 0.817 0 40 CCAB Cn1cc(C(=O)OCc2ccc(C(N)=O)cc2)cn1 16551430 VWXPHXMWIZORHX-UHFFFAOYSA-N 259.265 0.876 0 40 CCAB COc1cc(F)cc(CNC(=O)N[C@H]2CC(=O)N(C)C2)c1 94038948 ZNZWOSIRMFTTHN-NSHDSACASA-N 295.314 0.864 0 40 CCAB O=C([C@@H]1COCCO1)N1CCC[C@H](c2ccn[nH]2)C1 72283047 PXVORBBPWXCUQT-JQWIXIFHSA-N 265.313 0.531 0 40 CCAB C[C@@H](C[S@@](C)=O)N(C)Cc1nnnn1-c1ccccc1 97109147 XUDXAHCYMQNBLB-YBTHPKLGSA-N 293.396 0.861 0 40 CCAB CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc(OC)nn1 95983334 DPMSXLZZTXKUEE-PSASIEDQSA-N 253.302 0.622 0 40 CCAB Cc1ccccc1S(=O)(=O)NC[C@@H]1COCCO1 88718215 VPKPSEYFCVVPJL-LLVKDONJSA-N 271.338 0.689 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@@H]1CNC(=O)N1)c1ccc(F)cc1 89312183 MISBKXAVMCNXAV-RYUDHWBXSA-N 294.330 0.226 0 40 CCAB CO[C@]1(C)C[C@H](NS(=O)(=O)N(C)C)C1(C)C 74975486 MILIHSNZGOAXCP-WCBMZHEXSA-N 250.364 0.586 0 40 CCAB CN1C[C@@H]2CCN(C(=O)c3cccn(C)c3=O)[C@@H]2C1 644812365 DORCSDYTTCEOHQ-CMPLNLGQSA-N 261.325 0.161 0 40 CCAB CC(C)c1nnc2n1C[C@@H](NC(=O)c1cnccn1)CC2 65467174 KLLRGZLCBODTNV-JTQLQIEISA-N 286.339 0.936 0 40 CCAB COc1cc2c3nc(O)n(N)c(=O)c3n(C)c2cc1OC 408712475 PHVMFXHGZQZZNQ-UHFFFAOYSA-N 290.279 0.325 0 40 CCAB COC[C@@H]1CN(C(=O)NCCCn2cccn2)C[C@H](C)O1 187374272 WQRCXPWKGBABOG-STQMWFEESA-N 296.371 0.719 0 40 CCAB C[C@H](N)C(=O)N(C)Cc1cccc2c1OCCO2 79421472 WHFBETXHYNKFCM-VIFPVBQESA-N 250.298 0.763 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](CO)[C@@H]1c1ccc2c(c1)OCO2 218148002 HDPKGKXOHBVRTA-ICCXJUOJSA-N 284.333 0.924 0 40 CCAB COc1cccc(CNC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 31035007 MCNUOWAWVHBPHL-LLVKDONJSA-N 298.364 0.682 0 40 CCAB Cc1ccnc(SCC(=O)N2CCN(C)CC2)n1 33679963 CJTBWBJKTUUWQM-UHFFFAOYSA-N 266.370 0.651 0 40 CCAB O=C(O)[C@@H]1CCCN(S(=O)(=O)NCC(F)(F)F)C1 37656106 LZFXZFCBIQMKCA-ZCFIWIBFSA-N 290.263 0.180 0 40 CCAB CN1C(=O)COc2ccc(S(=O)(=O)NC3CC3)cc21 74936293 MPWCVWCGHDWZPC-UHFFFAOYSA-N 282.321 0.483 0 40 CCAB CCOC(=O)C(CC[C@H](C)O)(NC(C)=O)C(=O)OCC 72220812 DMBVUJOFIAXICU-VIFPVBQESA-N 289.328 0.149 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(CN)CO 218384149 PQYUHIBDQDXRFX-QJPTWQEYSA-N 289.784 0.788 0 40 CCAB O=C1OCC[C@H]1N1CCN(c2nccs2)CC1 44894424 OFGKQZIJLPSAOG-SECBINFHSA-N 253.327 0.581 0 40 CCAB COc1ccc(C(=O)[C@@H](CO)S(C)(=O)=O)cc1 96518776 YIWGFZNTAVIHIH-SNVBAGLBSA-N 258.295 0.283 0 40 CCAB O=C(Nc1n[nH]c(C2CC2)n1)c1ccc2nnnn2c1 95472333 IRRSISZFMGQTEG-UHFFFAOYSA-N 270.256 0.372 0 40 CCAB O=C(O)CN1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@@H]21 96250106 SZOQXYYGRFYPCR-GMXVVIOVSA-N 293.323 0.419 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(CN)CO 242463499 DDDIZISGMUMPRN-TUAOUCFPSA-N 289.784 0.788 0 40 CCAB Nc1nccnc1[C@@H]1CN(c2ccncn2)CCO1 257331431 XSUYZWHNXXSUGM-VIFPVBQESA-N 258.285 0.427 0 40 CCAB Cn1ccc(CN2CC[C@H](O)[C@@H](n3ccnc3)CC2)n1 257276576 NUIRPQACNIRHSB-KBPBESRZSA-N 275.356 0.815 0 40 CCAB CCc1nc(-c2cncnc2[C@@H]2CNCCO2)no1 257263811 LROHFNDNINKPOC-VIFPVBQESA-N 261.285 0.750 0 40 CCAB CN(C)c1ncc(NC(=O)N2CC[C@@H]3CC[C@@H](O)[C@@H]32)cn1 585123635 RBZBTOQGYRFSBY-MVWJERBFSA-N 291.355 0.920 0 40 CCAB C[C@@H]1C[C@H](N2CCO[C@H](Cn3cccn3)C2)C(=O)O1 69415362 QQDGMLSYXPFZMG-WOPDTQHZSA-N 265.313 0.288 0 40 CCAB C[C@@H](C(=O)Nc1nccs1)n1ncccc1=O 585201051 VPZITVYHROTZAL-ZETCQYMHSA-N 250.283 0.900 0 40 CCAB O=c1ccc2c(N3CCCC3)ncnc2n1CCO 575413767 ZDVGCVJFQCIZII-UHFFFAOYSA-N 260.297 0.384 0 40 CCAB O=C1CN(CC(=O)Nc2nc3c(s2)CCCC3)C(=O)N1 19015066 CMQQAIRZUAEVDY-UHFFFAOYSA-N 294.336 0.512 0 40 CCAB O=C(O)C1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1 19689662 GBRJQVJOYCJLDP-UHFFFAOYSA-N 277.324 0.950 0 40 CCAB C[C@](O)(CNS(=O)(=O)C1CC1)Cc1ccco1 206617273 FOJLGQSLDJZKPY-LLVKDONJSA-N 259.327 0.655 0 40 CCAB COC(=O)c1c(O)c2ccc(OC)nc2n(C)c1=O 168068148 UKXXZYOKXINKMI-UHFFFAOYSA-N 264.237 0.434 0 40 CCAB CO[C@H]1[C@H](CNC(=O)CCn2cccc2)COC[C@H]1OC 643585383 FCOSGNPVLIWWNG-NFAWXSAZSA-N 296.367 0.671 0 40 CCAB Cc1cccn2c(=O)cc(CN3CCOCC3)nc12 32510428 LPZGJRBKXQLXRG-UHFFFAOYSA-N 259.309 0.835 0 40 CCAB CCOC(=O)C(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1 5193474 LOXMPTPYDHPRHW-SNVBAGLBSA-N 276.292 0.471 0 40 CCAB CO[C@@H](CNC(=O)N1CCNC1=O)c1ccco1 206862702 HYUYIEYNXFHFIS-VIFPVBQESA-N 253.258 0.702 0 40 CCAB O=C(NC[C@@H]1CCCO1)N1CCN(CCF)CC1 407947277 CTGOMXGWSKZQBN-NSHDSACASA-N 259.325 0.462 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)c1cccs1 8048425 HBLQZVLUCTVIAK-UHFFFAOYSA-N 290.304 0.368 0 40 CCAB Nc1nc(O)c2[nH]c(-c3ccccc3)nc2c(=O)n1 3850500 CQSBPOBKYDNFTR-UHFFFAOYSA-N 255.237 0.668 0 40 CCAB N[C@H]1C[C@@H](O)[C@H](O)C[C@H]1c1ccc2c(c1)OCO2 4742372 OCJDTNDZCGQLHJ-UKKRHICBSA-N 251.282 0.342 0 40 CCAB COCCCNC(=O)c1n[nH]c(=O)c2ccccc12 2628276 PCOZUMRVKIRQID-UHFFFAOYSA-N 261.281 0.689 0 40 CCAB COCCN1CCO[C@H]2CCN(Cc3ccnn3C)C[C@@H]21 108527052 QEUYCFIVYQUCKE-GJZGRUSLSA-N 294.399 0.342 0 40 CCAB NCc1ccccc1OCC(=O)NC[C@H]1CCCO1 22221673 NAXJMZPMVVMOGM-GFCCVEGCSA-N 264.325 0.819 0 40 CCAB in-vitro COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OC 23466470 VPYWHBTXXWKHJB-UHFFFAOYSA-N 283.280 0.273 0 40 CCAB O=C(N[C@@H](C(=O)O)c1ccccc1)[C@H]1COCCO1 37452476 CFDUXSWCWJMAPZ-GHMZBOCLSA-N 265.265 0.344 0 40 CCAB COc1cccc(C(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)c1 107286451 NBCDRFLWZWYOSD-MDZLAQPJSA-N 265.309 0.557 0 40 CCAB O=C(Cn1cnnn1)N1CCO[C@H](c2ccccc2)C1 78629289 ZNODGJLBUZUOIQ-LBPRGKRZSA-N 273.296 0.273 0 40 CCAB Cc1cc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)on1 78788963 OEMPCYNSJDEPAO-RYUDHWBXSA-N 279.340 0.654 0 40 CCAB C[S@](=O)c1ccc(C(=O)O[C@@H]2CCOC2=O)cc1 56824946 CEJNJJNEAQZHJU-MLCYQJTMSA-N 268.290 0.896 0 40 CCAB COc1nc(SC(=S)N(C)C)nc(N(C)C)n1 26960650 BFBPQVWRFVDJSJ-UHFFFAOYSA-N 273.387 0.885 0 40 CCAB CNC(=O)[C@H]1CN(Cc2nc(C)no2)c2ccccc2O1 27467029 YLIJYEAMQRZSTK-GFCCVEGCSA-N 288.307 0.892 0 40 CCAB CCOc1ccccc1CN(C)C(=O)[C@H]1C[C@H](O)CN1 37822267 DWENEZBGAMKSFO-QWHCGFSZSA-N 278.352 0.767 0 40 CCAB NC(=O)c1ccc(CNCC2CCN(CCO)CC2)cc1 69871968 CBKRMBAFMDOUSI-UHFFFAOYSA-N 291.395 0.579 0 40 CCAB C[C@@H](NS(C)(=O)=O)C(=O)NCCc1ccc(F)cc1 49036895 OMVHUORQIRJBQH-SECBINFHSA-N 288.344 0.422 0 40 CCAB CCN1CCN([C@H](C)C(=O)Nc2cc(C)on2)CC1 22585943 HJMGKEKERTXETL-LLVKDONJSA-N 266.345 0.948 0 40 CCAB O=C(Cn1nc(O)c2ccccc2c1=O)NC1CC1 6954060 AESIQAXSUZPDCX-UHFFFAOYSA-N 259.265 0.381 0 40 CCAB COc1ccc(-n2nc(C(=O)O)c(O)cc2=O)cc1 19946676 RGGXCWNKAQOUMX-UHFFFAOYSA-N 262.221 0.645 0 40 CCAB in-vitro COC(=O)c1ccc(C(=O)NCC(C)(C)C(N)=O)cc1 72011198 ZPTAJBXEVYNAIT-UHFFFAOYSA-N 278.308 0.715 0 40 CCAB Cn1cccc(NC(=O)c2cccc(-n3cnnn3)c2)c1=O 72283500 NCFIFDZELAKLBN-UHFFFAOYSA-N 296.290 0.613 0 40 CCAB O=C([C@H](c1ccccc1)n1cnnn1)N1CCSCC1 72403723 ZDKMGCDOLWPNBM-LBPRGKRZSA-N 289.364 0.838 0 40 CCAB COCc1cc(C(=O)N2CCN(C)[C@H](C)[C@H]2C)no1 95458101 LKBWOWSBUUSZRY-NXEZZACHSA-N 267.329 0.986 0 40 CCAB O=C(N[C@@H]1C[C@H]2CC[C@H]1O2)N(CCO)CC1CC1 110681714 WVVXDOSPODOBGF-IJLUTSLNSA-N 254.330 0.720 0 40 CCAB CCOC(=O)NC(=O)COC(=O)c1ccc(C)nc1 22474240 QLOABRGMIOIJBT-UHFFFAOYSA-N 266.253 0.820 0 40 CCAB O=C(C[C@H]1CNCc2ccnn21)N1CC(F)(F)C1 306128289 GWCRTQFCIPYMNC-VIFPVBQESA-N 256.256 0.395 0 40 CCAB O=C1CCC[C@H]1n1ccc2c(cnc3ncnn32)c1=O 30874254 CXCKSMOJNLBJMZ-SNVBAGLBSA-N 269.264 0.733 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)CN)cc1 218581998 HBZQZJJTIIEXSH-BFHYXJOUSA-N 282.409 0.806 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cnn(CC(C)C)c1 187572965 UWYUCLGTNOFJFS-OLZOCXBDSA-N 281.356 0.647 0 40 CCAB COCCn1cnnc1C1CN(C(=O)c2ccncc2)C1 72385225 PCCOAHUUEZEXIV-UHFFFAOYSA-N 287.323 0.559 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(CN)CO 218083546 OMANGMOCHFDKMK-MGPQQGTHSA-N 299.392 0.533 0 40 CCAB CC(=O)N1CCC[C@H](Cc2cnc(C(=O)N(C)C)cn2)C1 72356750 PMONZLUZIRPDTK-GFCCVEGCSA-N 290.367 0.979 0 40 CCAB CC(C)[C@H](NS(=O)(=O)c1ccc(N)cc1)C(=O)O 72206368 ARXPLKNSWRHNLW-JTQLQIEISA-N 272.326 0.656 0 40 CCAB Cc1cc(C(=O)NC[C@H]2CCCO2)nc(N(C)C)n1 72241190 YJCXHKBGPPIILZ-SNVBAGLBSA-N 264.329 0.760 0 40 CCAB COc1ccc(F)cc1S(=O)(=O)N[C@H]1CNC(=O)C1 75158331 AROBOPQQWOGMGJ-MRVPVSSYSA-N 288.300 0.001 0 40 CCAB CN(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@@H]1O 42210280 IVFACUHUWGVKFS-RYUDHWBXSA-N 289.784 0.930 0 40 CCAB Nc1ncnc(NC[C@@H]2CCCS2(=O)=O)c1Cl 225481848 QQEMILBTESNPRR-LURJTMIESA-N 276.749 0.701 0 40 CCAB CCN(CC)C[C@@H]1OC[C@@H](NC(=O)c2cccs2)[C@H]1O 514288380 BVCPNTAAOBPGML-NTZNESFSSA-N 298.408 0.948 0 40 CCAB biogenic,in-vitro CN(C)[C@@H]1CCN(C(N)=O)[C@H]1Cc1cnn(C)c1 96200933 OXHSNHXFJJWSOS-MNOVXSKESA-N 251.334 0.046 0 40 CCAB Cc1ccccc1[C@@]1(CS(C)(=O)=O)OC[C@@H](CO)O1 96531716 WTRXWIVCWBDOAE-YPMHNXCESA-N 286.349 0.600 0 40 CCAB COCCN1CCC2(C1)CN(c1cc(OC)ncn1)C2 96070812 UTGBMMIFSVCSFN-UHFFFAOYSA-N 278.356 0.644 0 40 CCAB CCCCc1nnc(S[C@H](C)C(=O)N(C)C)n1N 96430247 IFPQGMLISQWZPP-MRVPVSSYSA-N 271.390 0.903 0 40 CCAB Cn1cc(N2C[C@H](C(=O)N3CCCCC3)CC2=O)cn1 96192236 NXKUSQNROONHIY-LLVKDONJSA-N 276.340 0.786 0 40 CCAB CC(C)NC(=O)[C@@H]1CN(C2CCOCC2)Cc2ccnn21 248027076 WHHICVBAJVFCIV-AWEZNQCLSA-N 292.383 0.943 0 40 CCAB CC1(C)O[C@H]2[C@@H](CO[C@]3(CN)OC(C)(C)O[C@H]23)O1 245240952 VLUAPWWRTMJKAJ-JXVAYASWSA-N 259.302 0.343 0 40 CCAB CO[C@H]1CN(C(=O)Cc2nonc2C)C[C@@]12CCCO2 257287652 PQYVXMJUSZIPKD-AAEUAGOBSA-N 281.312 0.327 0 40 CCAB Cc1cnc(C(=O)N2CCO[C@H](c3cccc(N)n3)C2)cn1 257280023 OJDOHSHOUQEWDE-ZDUSSCGKSA-N 299.334 0.976 0 40 CCAB C[C@H](CC(=O)N1CCO[C@H](C(=O)O)C1)n1ccnc1 576470004 GPBKGFZHIAYRAQ-ZJUUUORDSA-N 267.285 0.146 0 40 CCAB Cc1cc(F)ccc1CC(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O 585284575 JYNBDTKORHJOSI-KYOSRNDESA-N 297.326 0.161 0 40 CCAB CN(C1CCCCC1)S(=O)(=O)N1CCC[C@@H]1C(N)=O 48433539 DUWQRNXDTRYDEX-LLVKDONJSA-N 289.401 0.445 0 40 CCAB CC(C)C[C@H](O)CNC(=O)CN1CCCCC1=O 95966646 GYSYYFGCNWEVOB-NSHDSACASA-N 256.346 0.522 0 40 CCAB CC(=O)Oc1cc(CO)cc(OC(C)=O)c1OC(C)=O 163346 RXOXLXZGIQKSOQ-UHFFFAOYSA-N 282.248 0.955 0 40 CCAB O=C([C@@H]1CCOC1)N1CC[C@@](O)(C(F)(F)F)C1 310189857 XNGHYEBJMGZNDT-APPZFPTMSA-N 253.220 0.549 0 40 CCAB COC(=O)c1nn(CC(=O)N(C)C)c(=O)c2ccccc12 5508857 VQEUPMGZECMWCX-UHFFFAOYSA-N 289.291 0.271 0 40 CCAB CCCN(Cc1[nH]cnc1C)C[C@@H]1COC[C@@H](O)[C@H]1O 643913107 GLKVGTQELZFHRZ-BNOWGMLFSA-N 283.372 0.298 0 40 CCAB COc1cc(N2CCO[C@@H](C(=O)N3CCCC3)C2)ncn1 1889108487 UCMXAOQCBACWET-LLVKDONJSA-N 292.339 0.313 0 40 CCAB Cc1nc(N)ncc1C(=O)N(C)CCN1CCCCC1 19656378 HXBVYMRWCYBSFY-UHFFFAOYSA-N 277.372 0.925 0 40 CCAB CC(C)(C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1 40214833 OBFHMWUVYMPYGL-UHFFFAOYSA-N 285.369 0.932 0 40 CCAB O=C1CN(CC(=O)N[C@H]2CCOc3ccccc32)CCN1 40466171 VOIACTAQIWOWMQ-LBPRGKRZSA-N 289.335 0.058 0 40 CCAB COC(=O)c1ccc(CSc2nncc(=O)n2N)o1 4338213 ITHSRKDISJFDHR-UHFFFAOYSA-N 282.281 0.024 0 40 CCAB O=C(N[C@@H]1C[C@H](O)[C@@H](CO)C1)c1ccc2c(c1)OCO2 107286522 UHZPLLVMYAHOSL-VWYCJHECSA-N 279.292 0.277 0 40 CCAB CCCNC(=O)[C@H]1CCCN(C(=O)c2cnns2)C1 50694187 HZZKQGJHYOJTEF-VIFPVBQESA-N 282.369 0.917 0 40 CCAB NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 11755717 HFKIFXBUQRIWHU-UHFFFAOYSA-N 287.360 0.236 0 40 CCAB O=C(CN1CSCC1=O)NCc1ccccc1F 7754940 PDOAPTXXIQPPQU-UHFFFAOYSA-N 268.313 0.975 0 40 CCAB COc1ccc(S(=O)(=O)NCC(=O)O)c(C)c1 11888665 JESWXNIHFPNRDE-UHFFFAOYSA-N 259.283 0.367 0 40 CCAB CS(=O)(=O)N(CCN1CCOCC1)c1ccccc1 69702043 DDLWLMGKHQRFHB-UHFFFAOYSA-N 284.381 0.785 0 40 CCAB O=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@@H](O)CN1 40832654 JPEQIWXOWMLPEP-NEPJUHHUSA-N 268.744 0.722 0 40 CCAB CN(C(=O)/C=C/c1ccncc1)[C@H]1CCS(=O)(=O)C1 32350019 NWKGXERBQCWPGT-JDGPPOGSSA-N 280.349 0.740 0 40 CCAB COC1=C(OCc2ccccc2)C(=O)O[C@H]1[C@@H](O)CO 1683702 AILQPWFOLPZVON-QWRGUYRKSA-N 280.276 0.340 0 40 CCAB CC(C)OC(=O)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 1732692 XQVOJAFDOVVRBG-SPJNRGJMSA-N 253.254 0.694 0 40 CCAB CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C 332376 FTZBNSFZGSIZLB-UHFFFAOYSA-N 279.344 0.901 0 40 CCAB CS[C@@H](C)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 32659499 WOBKPDNOQLNZHL-VIFPVBQESA-N 294.380 0.708 0 40 CCAB C[C@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 4383799 AVNRVVXERRDXDK-VHSXEESVSA-N 278.308 0.242 0 40 CCAB O[C@@]12C[C@@H]([C@H]3CO[C@@H]1O3)n1nc(C(F)(F)F)nc1N2 4772841 JAJQCHRNDZFNPR-MBSOANJMSA-N 278.190 0.097 0 40 CCAB Nc1c(C(=O)N2CCOCC2)nnn1-c1ccccc1 4984729 VITHQKHGPJPIPP-UHFFFAOYSA-N 273.296 0.322 0 40 CCAB NC12C3[C@@H]4[C@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2 102997693 MNHATYKLHPXJQR-SZWHUCKFSA-N 270.126 0.326 0 40 CCAB CCN(C(=O)COc1ccccc1)[C@@H]1CC(=O)NC1=O 103399425 FXTONXYMTOZLOC-LLVKDONJSA-N 276.292 0.329 0 40 CCAB CCN(C)CCNCc1cnc(N2CCN(C)CC2)nc1 89960859 MVEUUNPTCFRUOQ-UHFFFAOYSA-N 292.431 0.270 0 40 CCAB COc1ccc(CN2C[C@@H](C(N)=O)CC2=O)cc1OC 57574865 JMBMTFZTMXFMQA-JTQLQIEISA-N 278.308 0.538 0 40 CCAB O=C(O)[C@@H]1C[S@](=O)[C@H]2c3ccccc3C(=O)N21 12396504 HNMCOFXJWRAKBU-AATZLJGDSA-N 251.263 0.357 0 40 CCAB CNC(=O)C1CCN([C@@H](C(N)=O)c2ccccc2)CC1 21333982 KZUKTPUBXNZWJO-CYBMUJFWSA-N 275.352 0.671 0 40 CCAB COc1ccc(CNC(=O)c2nccnc2N)cn1 54730079 FOCHUJMTQJSJGS-UHFFFAOYSA-N 259.269 0.392 0 40 CCAB CCc1nnc(NC(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)s1 101953503 JIMSLFNYBGDRMJ-XRRXOLGASA-N 295.320 0.693 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(CCO)CC1 35187939 WRCJPAROYGKWME-UHFFFAOYSA-N 294.399 0.106 0 40 CCAB S=C1N=c2ccccc2=C/C1=C/N1CCOCC1 100931824 SUPQZASEPGVYCS-BENRWUELSA-N 258.346 0.644 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4nccs4)C(=O)[C@H]13)O2 100917863 KGBDEFWFIYRKEU-FLNNQWSLSA-N 278.289 0.514 0 40 CCAB Cc1c(C(=O)N2CCC[C@H](n3cncn3)C2)cnn1C 75602511 YOCKCYRUTGIADL-NSHDSACASA-N 274.328 0.797 0 40 CCAB CN(C)c1nc(N)nc(CSCC(=O)N2CCCC2)n1 10277894 QNRBEYZPGJJFTQ-UHFFFAOYSA-N 296.400 0.375 0 40 CCAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N1CCN(C)CC1 27974434 LJMQVYDNUAQHOG-LLVKDONJSA-N 292.335 0.957 0 40 CCAB COCCN(CC(N)=O)CC(=O)N1CCc2ccccc21 58342279 OMDFTCLILWNFGF-UHFFFAOYSA-N 291.351 0.009 0 40 CCAB COC(=O)[C@@H](NC(=O)CN(C)C(=O)OC)c1ccccc1 58343874 PELRRHYKCMHLBI-LBPRGKRZSA-N 294.307 0.715 0 40 CCAB CCONC(=O)c1ccccc1CN1C(=O)CNC1=O 58419263 GOJXENDZFQDLFP-UHFFFAOYSA-N 277.280 0.420 0 40 CCAB Cc1nonc1CC(=O)N[C@H]1CC(=O)N(CC(C)(C)C)C1 12756513 GQVCWAAMBPDBJK-JTQLQIEISA-N 294.355 0.684 0 40 CCAB Cc1cccc(NC(=O)CCN2C(=O)CCC2=O)n1 48333487 KVLIDVFQUJHSAD-UHFFFAOYSA-N 261.281 0.868 0 40 CCAB O=C(NCCc1nc[nH]n1)C1=NO[C@H](c2ccccc2)C1 81763177 HUJGGJCYLDCHCH-LBPRGKRZSA-N 285.307 0.981 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@H](C)N1 70076702 BFVHDIYRBNINMV-QWRGUYRKSA-N 296.392 0.992 0 40 CCAB COCCN1CCS(=O)(=O)c2c(F)c(F)nc(F)c21 13693663 JBSHOAVXTFKPLH-UHFFFAOYSA-N 296.270 0.739 0 40 CCAB Cc1ccc(S(=O)(=O)NCC(=O)NC(C)C)cc1 5554073 RMTBUKHSLYLMPJ-UHFFFAOYSA-N 270.354 0.798 0 40 CCAB Cn1cc(Cl)cc1C(=O)NC[C@@](C)(O)C(=O)O 90275507 GBWAGNXBURUGAM-SNVBAGLBSA-N 260.677 0.244 0 40 CCAB C[C@H](O)[C@@H](C)S(=O)(=O)[C@@H](C)C(=O)N1CCCCC1 78834288 OQMDAUOGRJDKQC-AXFHLTTASA-N 277.386 0.572 0 40 CCAB CCCc1n[nH]c([C@@H]2CN([C@@H]3CCN(C)C3=O)CCO2)n1 78893248 LGDWJYFTCWSCQM-MNOVXSKESA-N 293.371 0.361 0 40 CCAB COc1ccc(N[C@@H]2CC(=O)N(C)C2=O)cc1OC 9119154 SVGPDRZRNOTXGO-SECBINFHSA-N 264.281 0.873 0 40 CCAB Cc1nnc2n1CCN(C[C@H](O)CN1CCC(C)CC1)C2 71876964 VURQJJPTARSWOH-CQSZACIVSA-N 293.415 0.495 0 40 CCAB Cc1n[nH]cc1CN[C@H]1CCN(S(C)(=O)=O)C[C@@H]1C 72300523 ORXGKGABLKSXFA-CABZTGNLSA-N 286.401 0.478 0 40 CCAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)O 72328157 PPJOTUBOXZCSDX-MRVPVSSYSA-N 273.310 0.934 0 40 CCAB Cc1csc(NC(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)n1 95413848 KLOZGGNJLWEODL-YUMQZZPRSA-N 284.341 0.606 0 40 CCAB Cn1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1=O 74706057 GRAWSMPTLQJUIO-UHFFFAOYSA-N 299.334 0.138 0 40 CCAB O=C1NC[C@@H](C(=O)N[C@@H](c2ccccc2)C2CC2)N1 89825963 VZZIUWFMEGKZHO-RYUDHWBXSA-N 259.309 0.935 0 40 CCAB COCCNC(=O)[C@H](N)Cc1c[nH]c2ccccc12 64875595 PACUYQRXVZHEIY-GFCCVEGCSA-N 261.325 0.800 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](C(N)=S)[C@@H]1c1ccc2c(c1)OCO2 218139368 UGJGBLMEADAZDF-DCAQKATOSA-N 299.373 0.828 0 40 CCAB CCS(=O)(=O)[C@@H]1CC[C@](COC)(C(=O)O)C1 217951229 ZMBDYJSLKUXOML-SCZZXKLOSA-N 250.316 0.691 0 40 CCAB O=C(NCc1cccs1)N1CC(N2C(=O)CCC2=O)C1 238932217 VELQQBJSTXUNRL-UHFFFAOYSA-N 293.348 0.791 0 40 CCAB CC(=O)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1 72373695 PTCFZBRBAUXBEM-UHFFFAOYSA-N 287.323 0.612 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCc2ccccn2)N1 75171151 QJDLUAUMUHZABI-JTQLQIEISA-N 265.338 0.320 0 40 CCAB NNC1=NC=N[C@H]2[C@@H]1C=NN2Cc1ccc(Cl)cc1 226755570 PVCJYZPKGIKNKV-ZYHUDNBSSA-N 276.731 0.987 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1F 45744679 KBQXIDDLEVKLAZ-UHFFFAOYSA-N 264.253 0.071 0 40 CCAB C[C@H](C(N)=O)N1CCN(c2ncc(Cl)cn2)CC1 85704663 YGEBLCFLIZPMFF-MRVPVSSYSA-N 269.736 0.126 0 40 CCAB CCOC(=O)C(C(=O)OCC)C(=O)[C@H]1CCCO1 87803197 ZIIODZIASPBTOI-MRVPVSSYSA-N 258.270 0.477 0 40 CCAB CN(C)C(=O)CN1CCn2cc(Cn3cccn3)nc2C1 96197352 LCJQJBBOPUMQFP-UHFFFAOYSA-N 288.355 0.032 0 40 CCAB Cc1nsc(NC(=O)c2c(C)c(C)nn(C)c2=O)n1 96443184 NKQHGUXPRSZXTD-UHFFFAOYSA-N 279.325 0.809 0 40 CCAB CC(C)NC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCCC2)C1 96253212 GYHHZABTNGGTTL-FRRDWIJNSA-N 295.383 0.816 0 40 CCAB CN1CC2(CCN(Cc3nccs3)CC2)OCC1=O 96201341 DAXAJEDWYDZFQL-UHFFFAOYSA-N 281.381 0.966 0 40 CCAB COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccc[nH]1 96245757 BMQMUERCKUXYDA-VXGBXAGGSA-N 277.324 0.477 0 40 CCAB C[C@H](NC(=O)Cn1ccsc1=O)C(=O)N1CCCCC1 331047025 GFOWXPBIGQLAAF-JTQLQIEISA-N 297.380 0.427 0 40 CCAB O=C([C@H]1CCCO1)N1CC[C@]2(C[C@@H](n3cnnc3)CO2)C1 96072866 JQCDWYAKPZGKJA-BZPMIXESSA-N 292.339 0.390 0 40 CCAB O=S1(=O)N[C@@H]2CN(CC3CC3)C[C@@H]2Oc2ncccc21 514289986 QNIRPDUYMHSAMV-MNOVXSKESA-N 295.364 0.215 0 40 CCAB biogenic,in-vitro Cc1cn2c(n1)CC[C@@H](NC(=O)C1=NN(C)C(=O)CC1)C2 97198616 KQHHOMNJYXRJLT-SNVBAGLBSA-N 289.339 0.231 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)N1CCCC1 96055815 YNTIGJZGEWGDBB-MNOVXSKESA-N 287.385 0.310 0 40 CCAB CC(C)C[C@H](C)N(C)C(=O)CN1CCCN(C(N)=O)CC1 96452797 WRSCNVVMCNBPIT-ZDUSSCGKSA-N 298.431 0.966 0 40 CCAB Fc1cnc(N[C@@H]2CO[C@@]3(CCCNC3)C2)nc1 96223719 DFEUIRFJYZACNH-JQWIXIFHSA-N 252.293 0.939 0 40 CCAB COC[C@]1(CN)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 242718233 XGVRTCXARCJYJY-YNEHKIRRSA-N 287.356 0.928 0 40 CCAB CO[C@@H]1CO[C@@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 247966964 SNWGUFGPGVQXDK-LOWVWBTDSA-N 255.314 0.572 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)c1ccn(C)n1)C2 248087377 BMVBSNBGAUFWJI-VIFPVBQESA-N 267.354 0.767 0 40 CCAB C[C@H](c1nc(C2CC2)no1)N1CCN(CCO)CC1 51211071 DASLMFAKBVLECX-SNVBAGLBSA-N 266.345 0.618 0 40 CCAB O=C(c1ccnnc1)N1CCO[C@@H](CCc2ccncn2)C1 257309922 UCXRUWKZZSUXNN-AWEZNQCLSA-N 299.334 0.740 0 40 CCAB COc1ccc(C)cc1N1CC[C@H](CN)S1(=O)=O 260786566 YGLZWDZSJHKSSO-SNVBAGLBSA-N 270.354 0.871 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@H]3[C@@H]2C(N)=O)o1 682492332 XOPIBTFBWRVJMK-JBLDHEPKSA-N 298.364 0.863 0 40 CCAB CC[C@@H](C)NC(=O)[C@H]1CCCCN1S(C)(=O)=O 44868907 BKYNROAVAQGXII-NXEZZACHSA-N 262.375 0.715 0 40 CCAB C[C@H](C(=O)NC[C@@H]1Cc2ccccc2O1)n1cncn1 46277676 JDVIDFZWUGOQRG-PWSUYJOCSA-N 272.308 0.959 0 40 CCAB CN1CCO[C@@H](C(=O)N2CCOC[C@@H]2c2cccn2C)C1 97162824 OIPKCLXNKKYWII-ZIAGYGMSSA-N 293.367 0.256 0 40 CCAB Cc1csc(N2CCCN(CC3(CO)COC3)CC2)n1 84881644 PSBUVKKGULRPKM-UHFFFAOYSA-N 297.424 0.973 0 40 CCAB COC[C@H](O)CN1C[C@@H]2[C@H](C1)CN1CCCC[C@H]21 96421815 WFRGQZLJJAJBRL-AAVRWANBSA-N 254.374 0.410 0 40 CCAB COC(=O)CN1C(=O)/C(=C/c2ccc(O)cc2)NC1=S 8091994 JADKPVYFLNZOPD-POHAHGRESA-N 292.316 0.623 0 40 CCAB COc1ccc(Cc2nc(CCN)cc(=O)[nH]2)cc1OC 23478884 WCKBNMSZXHUTDN-UHFFFAOYSA-N 289.335 0.879 0 40 CCAB NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1 23252473 PZMGBNIHTCDWLE-UHFFFAOYSA-N 275.352 0.224 0 40 CCAB COC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 24256861 QHWAPNOAXWUMKP-NSHDSACASA-N 299.348 0.931 0 40 CCAB CCNC(=O)c1ncn2c1CC[C@@H](C(=O)NC(C)C)C2 2055716063 VQQDVLJGYHGIQG-SNVBAGLBSA-N 278.356 0.720 0 40 CCAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)CC(C)C)C1 2055772699 RJKVMVXVSQNIIQ-HNNXBMFYSA-N 292.383 0.993 0 40 CCAB COc1ccccc1CNC(=O)Cn1cnc(C)cc1=O 36703771 OWGOZDVUWYYWBQ-UHFFFAOYSA-N 287.319 0.877 0 40 CCAB O=C(C1CN(c2ccn3nccc3n2)C1)N1CCOCC1 2298047905 GUSJMUBHGGTCKD-UHFFFAOYSA-N 287.323 0.024 0 40 CCAB CC(C)n1cc(S(=O)(=O)NC[C@H]2CCCO2)cn1 72239273 UPAOFJJNQHARCR-SNVBAGLBSA-N 273.358 0.921 0 40 CCAB CCS(=O)(=O)NC1CCN(C(=O)C2CCC2)CC1 40105451 CHROAFIXIISSRR-UHFFFAOYSA-N 274.386 0.717 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1CCN(CCO)CC1 20247173 FFFQUZYKYWVTAV-UHFFFAOYSA-N 288.344 0.124 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCCC[C@H]2C(=O)O)n1 36868988 ZGHQGDVCFPAJLA-NSHDSACASA-N 265.313 0.966 0 40 CCAB CS[C@]12OC[C@H](O1)[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O2 4933590 BQYLMXPFIILQFA-XCNJGVODSA-N 276.310 0.651 0 40 CCAB O=C(NC[C@@H]1CCOC1)[C@H]1CCCN(c2cnccn2)C1 41367235 DWSGOMKISWOYLR-STQMWFEESA-N 290.367 0.846 0 40 CCAB CC(=O)Nc1ccc(NC(=O)CN2CCN(C)CC2)cc1 22585582 IYHHNQLGQNUZHY-UHFFFAOYSA-N 290.367 0.831 0 40 CCAB Cc1c(C(=O)N[C@](C)(C(=O)O)C2CC2)cnn1C 37366017 DSDWDSVDLSFSPC-LBPRGKRZSA-N 251.286 0.712 0 40 CCAB CC1CCN(CCCNC(=O)NCC(=O)NC(C)C)CC1 54400419 UFLNXLPXBBRJHX-UHFFFAOYSA-N 298.431 0.932 0 40 CCAB O=C(NS(=O)(=O)N1CCc2sccc2C1)C1CC1 105768358 AIOANLWULWBDMA-UHFFFAOYSA-N 286.378 0.877 0 40 CCAB OC[C@H]1CCCN1c1cc(NC[C@H]2CCOC2)ncn1 106905954 SYOVPRDDKWZCJQ-VXGBXAGGSA-N 278.356 0.886 0 40 CCAB O=C(Cc1c[nH]c2ccccc12)N[C@@H]1C[C@H](O)[C@H](CO)C1 107286322 YIULDQHCSIOHLO-HUBLWGQQSA-N 288.347 0.958 0 40 CCAB CN([C@H]1CCCN(c2ncccn2)CC1)S(C)(=O)=O 72351152 CDASHRJSTIPGQE-NSHDSACASA-N 284.385 0.727 0 40 CCAB CC(C)c1noc([C@@H](C)N2CCN(CCO)CC2)n1 44583997 CGKQOZJUMYWLNY-LLVKDONJSA-N 268.361 0.864 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CNc1ccn(CC(N)=O)n1 58196355 FYPDRRLJRPETKR-WDEREUQCSA-N 293.371 0.475 0 40 CCAB CCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C 10386161 IPMXAYAHHCCPNM-UHFFFAOYSA-N 251.290 0.265 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1 91293535 YKAMLGAHVHAULW-SNVBAGLBSA-N 293.275 0.731 0 40 CCAB CC(C)(C)C1CCC(C(=O)NC(C(N)=O)C(N)=O)CC1 48411653 BFHUZFNUJPHMKD-UHFFFAOYSA-N 283.372 0.294 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccccc1Cl 8273162 DBJNNAIKPZUTSM-UHFFFAOYSA-N 293.710 0.506 0 40 CCAB C[C@@](O)(CNC(=O)c1ccncc1Cl)C(=O)O 91449711 LWOGETRSEVAKTN-SNVBAGLBSA-N 258.661 0.300 0 40 CCAB COCCN1CCN([C@@H](C)C(=O)N2CCCC2)C[C@H]1C 69976774 GYTGFTDAFIYKHN-KGLIPLIRSA-N 283.416 0.650 0 40 CCAB C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)c1nnc2n1CCCCC2 65575873 ZZVPHUQEIYMWBL-ZJUUUORDSA-N 291.355 0.460 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(C=O)cc1 6497182 WUVLVGJWVIYMKO-SECBINFHSA-N 292.291 0.890 0 40 CCAB COCCN1CCN(c2nc(C)cc(OC)n2)CC1 69656374 FZXZLWLCBUUUFJ-UHFFFAOYSA-N 266.345 0.562 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccc(F)c(C)c2)CCO1 97081980 DIRZFEGKJQGYHJ-GFCCVEGCSA-N 280.299 0.721 0 40 CCAB C[C@H](N)CCC(=O)NCc1ccc(-c2nnn[nH]2)cc1 95225012 ABAAXZUZHWCNSZ-VIFPVBQESA-N 274.328 0.610 0 40 CCAB C[C@H]1CN=C(N2CCN(CC(C)(C)O)CC2)S1 79497297 LNSMPTQUTHGSBX-JTQLQIEISA-N 257.403 0.866 0 40 CCAB Cc1ccn(CC(=O)N[C@@H](C)C(=O)N2CCCCC2)n1 72250133 QNZWDQWMQRLQSZ-LBPRGKRZSA-N 278.356 0.709 0 40 CCAB C[C@H](NC(=O)Cn1ncn(C)c1=O)c1cccs1 95442555 PVMYIVPFSOJEFU-QMMMGPOBSA-N 266.326 0.521 0 40 CCAB Cc1nn(C)c(C)c1OCC(=O)N[C@H]1CCCC[C@H]1O 95441396 QBKJELLLDYXBIQ-NWDGAFQWSA-N 281.356 0.835 0 40 CCAB CN(CCOc1ccccc1F)C(=O)[C@@H]1COCCN1 88370486 IGAOALDHIFFREI-LBPRGKRZSA-N 282.315 0.651 0 40 CCAB O=C(C[C@@H]1COC[C@H]2CNC[C@@H]12)N1CCC(F)CC1 306138923 SKVUURLIVUWTMF-WZRBSPASSA-N 270.348 0.819 0 40 CCAB CN(C)CC(=O)CCN1C(=O)c2ccccc2C1=O 71405425 MRJSJKIYAZIXOL-UHFFFAOYSA-N 260.293 0.803 0 40 CCAB CNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1 72241792 UJRBJCPSHZLPIW-RYUDHWBXSA-N 266.272 0.470 0 40 CCAB CC[C@@]1(CC(=O)O)OCCC2=c3ccccc3=N[C@H]21 504535396 PVIXZKVXQCFLTP-CABCVRRESA-N 259.305 0.883 0 40 CCAB CNC(=O)c1cccc([C@H]2CCCN2S(C)(=O)=O)n1 72379285 HMYRLVPHKPPTLG-LLVKDONJSA-N 283.353 0.538 0 40 CCAB Cc1c[nH]nc1[C@H]1CCN(C(=O)CCN2CCOCC2)C1 72385900 QKDZWNNQMMAZMR-ZDUSSCGKSA-N 292.383 0.756 0 40 CCAB CC(C)Nc1ncc(C2=NO[C@H](C(=O)O)C2)cn1 226080550 ZUGRFHLPLYWRFY-VIFPVBQESA-N 250.258 0.875 0 40 CCAB CCS(=O)(=O)N1CC[C@H]2OCCC[C@]2(COC)C1 96039158 OSDHUMNHYPTHNT-VXGBXAGGSA-N 277.386 0.854 0 40 CCAB CN(C)C(=O)[C@H]1CCC2(CCN(S(C)(=O)=O)CC2)O1 96109921 NRLMQDZBPVSLBK-SNVBAGLBSA-N 290.385 0.048 0 40 CCAB O=C([C@@H]1COCCO1)N1CCC(NC2CCCC2)CC1 96413351 NVJGOAQWGUNCIE-AWEZNQCLSA-N 282.384 0.925 0 40 CCAB N[C@H](c1ccc(F)cc1)c1nc(Cn2cncn2)n[nH]1 95533281 ATLDVXUOTDLEEG-LLVKDONJSA-N 273.275 0.632 0 40 CCAB O[C@@H]1[C@@H](NC2CCCC2)CO[C@H]1CN1CCC(F)(F)C1 514288839 GKDIKCQAMBYGMV-RWMBFGLXSA-N 290.354 0.988 0 40 CCAB biogenic,in-vitro OC[C@]12CCC[C@H]1CN(c1ccc3nncn3n1)C2 624669042 WNXSRQLOTYQUKZ-GXFFZTMASA-N 259.313 0.723 0 40 CCAB CN(C)C(=O)[C@H]1CCCCN1Cc1cnn(C)c1 257227398 FPCCMVWFDOEOHZ-GFCCVEGCSA-N 250.346 0.863 0 40 CCAB Cn1nc(-c2cnccn2)cc1CNC(=O)[C@@H]1CCOC1 390827075 SXRONOWHALMUDB-SNVBAGLBSA-N 287.323 0.530 0 40 CCAB Cc1cc(NC(=O)CCN2CCCN(C)CC2)no1 65611080 KDNUZTMJPNXZJY-UHFFFAOYSA-N 266.345 0.949 0 40 CCAB Cc1nc(NCc2nonc2C)cc(C2CNC2)n1 72386961 VRDLALKMIBMEOC-UHFFFAOYSA-N 260.301 0.775 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CCc1cccs1 88373507 JTCOEDKHUYAHMQ-SNVBAGLBSA-N 269.322 0.993 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@H]1Cc2ccccc2O1 88376083 XBMDTUMJRWOGRM-ZYHUDNBSSA-N 277.276 0.302 0 40 CCAB NC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 5037874 MIDRKZSVGIGNME-UHFFFAOYSA-N 263.322 0.891 0 40 CCAB COc1cc([C@@H]2ON=C(C(N)=O)[C@@H]2C)cc2c1OCO2 15081291 UMNZRMMMUWQLSF-UPONEAKYSA-N 278.264 0.973 0 40 CCAB Cc1nnsc1C(=O)N[C@H](Cn1nccn1)C(C)C 238878984 OTTGFQDGSHUPHI-SECBINFHSA-N 280.357 0.893 0 40 CCAB COc1c(C)c(OC[C@@H](O)C(C)(C)O)cc2c1CNC2=O 225461231 FWZSWYCCQVYQJG-GFCCVEGCSA-N 295.335 0.758 0 40 CCAB biogenic,in-vitro COCCNC(=O)N1CC[C@@H](Oc2cccnn2)C1 225418496 CJAMPKNVYRQNHE-SNVBAGLBSA-N 266.301 0.286 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)c2cccc(C)n2)[C@@H]1O 643585545 SAOVHKURDOEWPD-RTXFEEFZSA-N 280.324 0.142 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1CC[C@H]1CCCN1C 125395277 CIHCHNYUHYIZCW-WOPDTQHZSA-N 256.346 0.079 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(CO)cc1 6082231 JDEZVLSUQZQWDS-MRVPVSSYSA-N 280.280 0.180 0 40 CCAB O=C1NC(=O)[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]12 1888890449 RIGSFCSTXNXOPF-PHDIDXHHSA-N 286.213 0.204 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)N2CCCCCC2)n(C)c1 27026196 PQSZYTKTKBQYDQ-UHFFFAOYSA-N 299.396 0.949 0 40 CCAB Cc1cccn2c(=O)cc(CN3CCC(O)CC3)nc12 32511103 ZJFAAXHSJMPMGS-UHFFFAOYSA-N 273.336 0.960 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)NCc1ccco1)c1ccco1 245093511 RRKXCESOUXIVPH-CQSZACIVSA-N 292.291 0.513 0 40 CCAB CN1C[C@]2(COCC1=O)CN(Cc1cccs1)CCO2 2037980738 GVVWKMRGTRUYNZ-CQSZACIVSA-N 296.392 0.808 0 40 CCAB CN1CC[C@@]2(CCCN(C(=O)C3(F)CC3)C2)C1=O 1565545923 OVYZDWQPICVHBI-GFCCVEGCSA-N 254.305 0.959 0 40 CCAB Cc1cc([C@H](O)CNS(=O)(=O)c2cnn(C)c2)c(C)o1 1565520165 IEQAWLSAMJTUDQ-GFCCVEGCSA-N 299.352 0.642 0 40 CCAB Cc1c(C(=O)N2CCOCC2)sc2ncn(C)c(=O)c12 14878457 GYXBHZQDWKELPG-UHFFFAOYSA-N 293.348 0.776 0 40 CCAB Cc1nnnn1-c1cccc(NC(=O)C(=O)NC2CC2)c1 40286277 FGJZAKYXCACIJM-UHFFFAOYSA-N 286.295 0.188 0 40 CCAB OC[C@@H](O)CSc1nc(Cc2cccs2)n[nH]1 69490176 OAZQMCXFCSDRGT-SSDOTTSWSA-N 271.367 0.902 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccncc1 4004065 NJOCHFDYBDTNNY-RHYQMDGZSA-N 274.276 0.352 0 40 CCAB in-vitro Cc1nn(C)c(C)c1C(=O)NCCN1CCOCC1 28226927 VBYCFTFQFZWDSR-UHFFFAOYSA-N 266.345 0.099 0 40 CCAB CN(CC1CC1)C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 103553709 WTLLDRVVLCCYAU-AUZPSNTRSA-N 288.347 0.662 0 40 CCAB CC(=O)NCCNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2 101479722 WCMFRPQAHCYFPD-GMTAPVOTSA-N 255.387 0.775 0 40 CCAB COCCNC(=O)NC1CCC2(CC1)OCCO2 42842584 MDKPJYAIHVAAGE-UHFFFAOYSA-N 258.318 0.618 0 40 CCAB CNC(=O)c1cc(C(=O)CN2C[C@H](C)O[C@@H](C)C2)cn1C 27239199 JQRUCUNETHRPIK-QWRGUYRKSA-N 293.367 0.677 0 40 CCAB CNC(=O)[C@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 37826684 FTTPLXFEAKZNPT-QWHCGFSZSA-N 275.352 0.814 0 40 CCAB Cc1cc(C)n2nc(C(=O)NCCN3CCCC3)nc2n1 48302933 DWMHYXXCIMQBNV-UHFFFAOYSA-N 288.355 0.567 0 40 CCAB CN(C)c1nc(N)nc(COc2cccc(N)c2)n1 38055025 MBQHSDXUIANPJT-UHFFFAOYSA-N 260.301 0.681 0 40 CCAB in-vitro CCc1nc(CN2CCO[C@@H](CN(C)C)C2)no1 69815908 TVVDOHBLIPNCAJ-JTQLQIEISA-N 254.334 0.394 0 40 CCAB CC(=O)N1CCC(NC(=O)Nc2cn[nH]c2)CC1 65415631 CDNQNEAHNCBKKI-UHFFFAOYSA-N 251.290 0.542 0 40 CCAB O=C(N[C@@H]1C=CS(=O)(=O)C1)C(Cl)(Cl)Cl 5382685 BFGYKUOBBIMMOB-SCSAIBSYSA-N 278.544 0.784 0 40 CCAB COCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(C)=O 14148918 LTIFEKUPVSUSSQ-UHFFFAOYSA-N 299.352 0.136 0 40 CCAB CN1CC2=C(C1=O)[C@@H](c1ccc(F)cc1)NC(=O)N2 4854659 KNTHBWSRBJWHID-LLVKDONJSA-N 261.256 0.906 0 40 CCAB COc1cccc(S(C)(=O)=O)c1N1CCNCC1 15443667 IUJWLYYUUWSKMF-UHFFFAOYSA-N 270.354 0.508 0 40 CCAB CCC[C@H](C)NC(=O)COC(=O)c1ccc[nH]c1=O 16045180 RYGYONUMDOXRSR-VIFPVBQESA-N 266.297 0.837 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1 71876050 LAJMWXLOYWAKNN-LLVKDONJSA-N 288.351 0.702 0 40 CCAB Cc1cnn(CCNCC(=O)N2C[C@H](C)O[C@H](C)C2)c1 72253099 GOOJHQZLKWASST-BETUJISGSA-N 280.372 0.417 0 40 CCAB CCN(CCO)C(=O)CNC(=O)c1ccc(F)cc1F 97179006 COSCLWMQOLPYJZ-UHFFFAOYSA-N 286.278 0.535 0 40 CCAB COc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)c1 21036544 NMUBFOPYCHQQAQ-UHFFFAOYSA-N 299.290 0.525 0 40 CCAB CSc1nc(C)c(CN2CCOCC2)c(=O)[nH]1 62701951 GXSFPQGQPOTVOD-UHFFFAOYSA-N 255.343 0.632 0 40 CCAB O=C1[C@H](CN2CCOCC2)CC[C@H]1CN1CCOCC1 31924362 FGJDJQZYWYTSJE-KBPBESRZSA-N 282.384 0.246 0 40 CCAB Cc1cc(SCc2nc(N)nc(N)n2)nc(C)n1 32782017 SLZDXSQCTOWMAK-UHFFFAOYSA-N 263.330 0.735 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C(=O)O)cc1 218600984 FZYGAOKWAWJVEE-OUCADQQQSA-N 297.376 0.932 0 40 CCAB O=C(NCc1ccccn1)c1ccc(-n2cccn2)nn1 70641166 ZBAXLBGIGMCQPG-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB CCOC(=O)C1=C(C)O[C@]2(O)C[C@H]1[C@H]1CO[C@@H]2O1 32109410 MCZHXNNYIMTKRZ-JTRYMVSWSA-N 256.254 0.304 0 40 CCAB CN(C)C(=O)CCNC(=O)c1ccc2c(c1)OCO2 49332408 BTSMTRYRHIRSOT-UHFFFAOYSA-N 264.281 0.623 0 40 CCAB CN(CCC(=O)O)C(=O)Cn1ncc2ccccc21 195542030 MJDALEBPAUSALO-UHFFFAOYSA-N 261.281 0.969 0 40 CCAB CC(C)(C)NC(=S)NC[C@@H]1CCS(=O)(=O)C1 40167504 HIQSICZUODJJDS-QMMMGPOBSA-N 264.416 0.684 0 40 CCAB O=C(O)c1cc(N2C[C@@H](C(=O)O)CC2=O)ccc1O 45953375 ZBXQBYAXXRTCPG-LURJTMIESA-N 265.221 0.528 0 40 CCAB CCO[C@H]1C[C@](O)(CNC(=O)Cc2cnn(C)c2)C1(C)C 191781930 UNTPYKBLIHHYRU-WFASDCNBSA-N 295.383 0.645 0 40 CCAB C[C@H](C(=O)NCC(=O)C1CC1)n1nnnc1C(C)(C)C 331409075 AVWBLZILHQAVEF-MRVPVSSYSA-N 279.344 0.627 0 40 CCAB Cn1nc2c(cc1=O)C[C@@H](C(=O)NCc1ccncc1)CC2 238931674 VDHDYBDYKIEKHG-LBPRGKRZSA-N 298.346 0.597 0 40 CCAB COCc1cc(=O)n(C)c(N2CCC(C(=O)O)CC2)n1 96516812 GXVQQYKMTDXNNU-UHFFFAOYSA-N 281.312 0.228 0 40 CCAB CN(C)C(=O)N[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12 96185853 ZLRKBQRNGSTOMR-IJLUTSLNSA-N 291.355 0.484 0 40 CCAB Cc1nccn1CC(=O)N1CC[C@H](O)[C@@H](N(C)C)CC1 257287695 PRCXKAKDYRZRDZ-STQMWFEESA-N 280.372 0.105 0 40 CCAB Cn1nnc(CNC(=O)N2CCC[C@H]2[C@@H]2CCCO2)n1 252488027 IHMQBVGWVHNRMV-UWVGGRQHSA-N 280.332 0.063 0 40 CCAB CC(=O)Oc1ccccc1C(=O)OCC(=O)OCO 263583674 SRHJEUCEEXORFU-UHFFFAOYSA-N 268.221 0.262 0 40 CCAB CCc1ccc(NCC(=O)NC(=O)NC)c(C(=O)OC)c1 57860091 MGYQVQGGMCOFNU-UHFFFAOYSA-N 293.323 0.903 0 40 CCAB Cn1cnc2c(N3CCC4(CC3)OCCO4)ncnc21 720145125 NGIOIUUUULMDAR-UHFFFAOYSA-N 275.312 0.707 0 40 CCAB CC(C)(O)CN1CCN(C(=O)c2ccc(O)cc2)CC1 71381605 OCEVYTKTMJCPJS-UHFFFAOYSA-N 278.352 0.921 0 40 CCAB Cc1nc(C)c(C)c(NCc2cn(C)c(=O)nc2O)n1 1364587046 YSSFJHPXHBWEPN-UHFFFAOYSA-N 275.312 0.813 0 40 CCAB CC(=O)CCCCn1c(=O)c2[nH]cnc2n(C)c1=O 34436765 PVUYHZOYPIJUBZ-UHFFFAOYSA-N 264.285 0.183 0 40 CCAB in-vitro COC(=O)N1[C@H](C)[C@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)O 5275482 QAOKJXBCIUHDPZ-OKNNCHMLSA-N 269.253 0.413 0 40 CCAB CC[C@@H](NC[C@@H](O)COc1ccccc1)C(=O)O 5468452 QATZNIIBFLMNFE-ZYHUDNBSSA-N 253.298 0.879 0 40 CCAB COc1ccc(CC(=O)N2CCNC(=O)[C@H]2C)cc1C 12443729 VTKBQTIXTSDDAL-LLVKDONJSA-N 276.336 0.893 0 40 CCAB Cn1ncc2c(=O)n(CC(=O)N3CCCCC3)cnc21 14048793 HWNMSTXXBLSRHP-UHFFFAOYSA-N 275.312 0.143 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)NC[C@@H]1CCCNC1 20255653 XYZFADMBDHYPTG-SNVBAGLBSA-N 272.374 0.304 0 40 CCAB COc1ccnc(N2CC[C@H](N3CCOC3=O)C2)n1 853806513 IURWBNUVYJNYMK-VIFPVBQESA-N 264.285 0.516 0 40 CCAB Cc1ccc(OCC(=O)N2CCNC(=O)C2)cc1C 33019760 ZHCUMTLEJGWNGJ-UHFFFAOYSA-N 262.309 0.641 0 40 CCAB O=S(=O)(N[C@H]1CCc2onc(CO)c2C1)C1CC1 2055730034 TZOTXXFTESJIRI-ZETCQYMHSA-N 272.326 0.106 0 40 CCAB CN1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1 11754565 CXSXUULWCXTHMO-AWEZNQCLSA-N 286.379 0.812 0 40 CCAB O=C(c1cnc2ccccn2c1=O)N1CCOCC1 1429997 DKQAYFLUPKEIEY-UHFFFAOYSA-N 259.265 0.167 0 40 CCAB C[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C1CC1 101985539 MLYMXTPLCOQXNV-DLOVCJGASA-N 276.336 0.852 0 40 CCAB C[C@@H](NC(=O)[C@H]1CNC(=O)N1)c1ccc2c(c1)OCCO2 89905110 OJONTZVAUWCOQA-PSASIEDQSA-N 291.307 0.316 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCOC2)cc1 41376741 HMPVBYWXSVBQCS-JTQLQIEISA-N 283.349 0.856 0 40 CCAB O=C(O)c1ccc2c(c1)[nH]c(=O)n2C1CCNCC1 22015754 ASQXZJSSKXMZHV-UHFFFAOYSA-N 261.281 0.952 0 40 CCAB CN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1 107198249 GWLZBALZMREWAG-QWHCGFSZSA-N 294.376 0.821 0 40 CCAB O=C1C[C@H](C(=O)O)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12321420 BECBFELKIRXSHO-ZETCQYMHSA-N 292.295 0.271 0 40 CCAB CC(C)OC(=O)[C@@H]1[C@H]2[C@H]3C=C[C@H](O)[C@@H]2C[C@@H](O)[C@@H]1O3 104263084 MKDLWWZQFRZOGY-DEIVRAHUSA-N 268.309 0.249 0 40 CCAB O=C(CNC(=O)C1CC1)NNc1ccc(F)cc1 47471325 PWLHUFYWIDJZHT-UHFFFAOYSA-N 251.261 0.795 0 40 CCAB O=C(c1ccnnc1)N1CCO[C@@H]2[C@H](CO)CC[C@@H]21 107256764 CDTJKUDZAHGWAM-SDDRHHMPSA-N 263.297 0.089 0 40 CCAB COCCNC(=S)Nc1ccc(N2CCOCC2)nc1 55031747 QQXQQQCXCFUXAT-UHFFFAOYSA-N 296.396 0.851 0 40 CCAB O=C1NC[C@@H](CSc2nnnn2-c2ccccc2)O1 24927014 ACRWZXGJHADWLA-VIFPVBQESA-N 277.309 0.863 0 40 CCAB Cc1nnc(NC(=O)NCc2nnc3n2CCC3)s1 43408390 QRCROSHMOAJIAH-UHFFFAOYSA-N 279.329 0.706 0 40 CCAB CC[C@H]1CN(Cc2nnnn2C2CC2)CCN1C[C@H](C)O 106906797 HALMXEZRHVYZOL-RYUDHWBXSA-N 294.403 0.285 0 40 CCAB CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)[C@H]2CCOC2)C1 107354998 HOZIVPJBZDRDDL-WOPDTQHZSA-N 276.402 0.423 0 40 CCAB CCCn1nnnc1CN1C(=O)NC2(CCCCC2)C1=O 12772371 RKZFUTNSXSHVLG-UHFFFAOYSA-N 292.343 0.838 0 40 CCAB C[C@H]1CN(C(=O)COc2ccccc2C(N)=O)C[C@@H](C)O1 12777180 XEBXFNNYURXLIW-PHIMTYICSA-N 292.335 0.800 0 40 CCAB COCCNC(=O)NC(=O)CN1CCCC[C@H]1C 12971822 BNMGTISGGHIBER-SNVBAGLBSA-N 257.334 0.333 0 40 CCAB Cc1nc(CN2CCC[C@@H](NCc3cnn(C)c3)C2)no1 69444166 VOSMGWFTHPWBIO-CYBMUJFWSA-N 290.371 0.866 0 40 CCAB COCCN(CC(=O)O)C(=O)c1ccc2c(c1)OCO2 49606101 RVIDRGJSJJOIAY-UHFFFAOYSA-N 281.264 0.589 0 40 CCAB C[C@@H](NC(=O)N1CCN(CC2CC2)CC1)C(=O)N(C)C 80009958 UCZLLFNCCKKJCP-LLVKDONJSA-N 282.388 0.200 0 40 CCAB COC(=O)c1ccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cc1 7946167 MULRSZUBEROPFL-SNVBAGLBSA-N 297.332 0.846 0 40 CCAB CNC(=O)CNS(=O)(=O)c1ccc(Cl)cc1F 8168524 PAALKLDOSBQYEK-UHFFFAOYSA-N 280.708 0.503 0 40 CCAB Cc1nc(CNC[C@@H]2CCCN2c2cccnn2)no1 71859882 NAJZWZQZQALLPE-NSHDSACASA-N 274.328 0.927 0 40 CCAB COC(=O)C[C@H]1C(=O)NC(=O)N1Cc1ccccc1 19941794 VQWRDPBJDYIGLK-JTQLQIEISA-N 262.265 0.670 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(Cc2ccn(C)c2)C1 97051682 IYOYZIIVKDDRIL-GFCCVEGCSA-N 271.386 0.539 0 40 CCAB CC(C)(C)OC(=O)NCC(=O)O[C@@H]1CC(O)=NC1=O 64219656 UDFXSYDXTJTWLG-ZCFIWIBFSA-N 272.257 0.310 0 40 CCAB Cc1cc(N[C@@H]2CCc3nc(C)nn3C2)n2ncnc2n1 72288432 UTWCHXXKRBVDPO-SNVBAGLBSA-N 284.327 0.760 0 40 CCAB CC(C)Oc1ccc(F)cc1NC(=O)C(=O)NCCO 84621994 YEBBPRAVIVDHMZ-UHFFFAOYSA-N 284.287 0.660 0 40 CCAB Cn1cc(S(=O)(=O)NC[C@@H](O)Cc2ccccc2)cn1 95432978 JTBPFQMUAHVZCD-LBPRGKRZSA-N 295.364 0.302 0 40 CCAB CC(C)S(=O)(=O)[C@@H](C)C(=O)OC[C@@H]1CCCO1 95954587 GZTPKELXXQFDSG-UWVGGRQHSA-N 264.343 0.920 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCCCCCO 170387400 BIXCLZPLOHRXBP-NWDGAFQWSA-N 270.373 0.960 0 40 CCAB O=C(O)CN(CC(=O)N1CCOCC1)c1ccccc1 34926594 SAARZLVBWMPPAC-UHFFFAOYSA-N 278.308 0.436 0 40 CCAB Cn1cc(NC(=O)CN2CC(=O)Oc3ccccc32)cn1 71288192 RTCPEKANJAYVPO-UHFFFAOYSA-N 286.291 0.784 0 40 CCAB CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N 32098884 AIZZFYPYPULRFL-BDAKNGLRSA-N 258.318 0.744 0 40 CCAB Cc1cc(N2CCC[C@@H](CCNS(C)(=O)=O)C2)ncn1 72369028 MBFORCOWRUWQNI-LBPRGKRZSA-N 298.412 0.941 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCc2ccncc2)N1 75171324 UPVGHLOVIJNGMI-JTQLQIEISA-N 265.338 0.320 0 40 CCAB CC(=O)N(C)C[C@@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 79417884 YHKFGTJOXSSYSB-RYUDHWBXSA-N 255.362 0.297 0 40 CCAB COC[C@H](O)CN1CCC[C@H](Cc2nccn2C)C1 129512342 CGDSHTZYWIGCMX-CHWSQXEVSA-N 267.373 0.682 0 40 CCAB NC(=O)[C@@H]1CCCCN1CC(=O)NCCc1cccs1 44871358 XKOIYVJQSNFFOU-LBPRGKRZSA-N 295.408 0.747 0 40 CCAB O=C(O)c1cc(Br)c2[nH]c(=O)c(=O)[nH]c2c1 85386242 RMRGMXNGIZMAFE-UHFFFAOYSA-N 285.053 0.677 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)Cc1nc(C)sc1C 195553981 DVGDUIBNRSWTRP-MNOVXSKESA-N 269.370 0.405 0 40 CCAB CO[C@@H]1CO[C@@]2(CCCN(S(=O)(=O)N(C)C)C2)C1 96209371 WWNOFYLYDDCSPC-QWRGUYRKSA-N 278.374 0.063 0 40 CCAB COCCS(=O)(=O)NCc1cccc(-n2cccn2)c1 96409593 RLIJMWJQEJBTIT-UHFFFAOYSA-N 295.364 0.938 0 40 CCAB Cc1c[nH]/c(=N/C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)[nH]1 96482995 QIRXBIMEJRMRJM-ZETCQYMHSA-N 290.245 0.489 0 40 CCAB CC(=O)N1CCO[C@](C)(C(=O)Nc2nccs2)C1 257250496 JMTNDQIGCBHCBH-NSHDSACASA-N 269.326 0.719 0 40 CCAB Cc1nn(C)cc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257243156 IFQZXJSSZRPYBR-AAEUAGOBSA-N 265.313 0.094 0 40 CCAB CO[C@H]1CN(C(=O)c2ccnn2C)C[C@@]12CCCO2 257240005 HRRQKMOBZRKDJI-AAEUAGOBSA-N 265.313 0.440 0 40 CCAB CNC(=O)CN1CCN(C[C@H](O)c2cccs2)CC1 85436945 OKXDXSUFWUARNI-NSHDSACASA-N 283.397 0.145 0 40 CCAB Cc1cc(CN2Cc3ncn(C)c3C[C@H]2CO)n(C)n1 585094914 UCSHLMUBZVLZQT-LBPRGKRZSA-N 275.356 0.381 0 40 CCAB C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2ccc[nH]2)CC1 78486316 RCVAXGKGPWPVDM-LLVKDONJSA-N 290.367 0.440 0 40 CCAB Cc1cnn(CCC(=O)N2CCS(=O)CC2)c1 108271612 SNJBVOPHZCLQOA-UHFFFAOYSA-N 255.343 0.173 0 40 CCAB O=C(NCCn1nc(C2CC2)ccc1=O)c1ccno1 585408052 RQPZDOQLDWBUFD-UHFFFAOYSA-N 274.280 0.539 0 40 CCAB COC(=O)CN(C)C(=O)[C@@H]1CCN(c2ccccc2)C1=O 12590767 JBWYPSBCTKPHPQ-LBPRGKRZSA-N 290.319 0.671 0 40 CCAB CCN(CC)C(=O)[C@@H]1CN(C(C)=O)Cc2cn(C)nc21 19701334 VJVNYGCJSAYPNT-GFCCVEGCSA-N 278.356 0.734 0 40 CCAB CC(=O)N1CC(C(=O)NCCc2c(C)nn(C)c2C)C1 19747544 SDEAMMNSFRBIJA-UHFFFAOYSA-N 278.356 0.174 0 40 CCAB COC(=O)C1=CCN(C(=O)c2oc(C)nc2C)C1 19559246 KELYOXJRRYVEFG-UHFFFAOYSA-N 250.254 0.847 0 40 CCAB CNC(=O)C1CCN(C[C@H](O)COc2ccccc2)CC1 12334606 HHLAEFDLVAJQLR-AWEZNQCLSA-N 292.379 0.884 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1[C@@H]1CCCNC1=O 1848827445 SXEIWBKFUWIHDY-OLZOCXBDSA-N 273.336 0.177 0 40 CCAB O=S(=O)(NC[C@@H]1CC2(CCNCC2)O1)c1ccccc1 503881583 ZYDVVJWRUNBJCF-LBPRGKRZSA-N 296.392 0.876 0 40 CCAB O=C(NCCCOC1CCCCC1)[C@@H]1C[C@@H](O)CN1 40829818 UCFQWGXLZQPLSJ-YPMHNXCESA-N 270.373 0.565 0 40 CCAB C[C@H]1CCC(=O)[C@H](C(=O)C[C@@H]2CC(=O)NC2=O)C1 1646963 UTGHRSAEFPGUFV-DJLDLDEBSA-N 251.282 0.614 0 40 CCAB CCOC(=O)[C@@H](C(=O)CC)[C@H](COC)C(=O)OC 1707731 QAADXHVYOIUFQV-WCBMZHEXSA-N 260.286 0.580 0 40 CCAB Cc1cc(C)c(CNC(=O)COc2cc(C)on2)c(=O)[nH]1 9834455 DMIALIHMMQARKC-UHFFFAOYSA-N 291.307 0.983 0 40 CCAB C[C@@H](O)[C@H](NC(=S)NCc1ccccc1)C(=O)O 12381089 UGXYCEPCYFBKDR-SCZZXKLOSA-N 268.338 0.485 0 40 CCAB CC(C)/N=c1\ccccn1C(=O)CCN1C(=O)CCC1=O 22698425 DYDSHJSAKOWBKI-FOWTUZBSSA-N 289.335 0.977 0 40 CCAB CC(C)=C[C@@H]1[C@H](C(=O)N2CCN(CC(N)=O)CC2)C1(C)C 54482650 JIJKRJREVGFWNB-TZMCWYRMSA-N 293.411 0.854 0 40 CCAB COC(=O)c1cc(C)sc1NC(=O)[C@@H]1CC(=O)NN1C 1237980 FBYITEXJZGGTGG-QMMMGPOBSA-N 297.336 0.517 0 40 CCAB C[C@@H]1CN(C(=O)CN2CCC[C@@H]2C(=O)O)C[C@@H](C)O1 35301495 JXHYIINDEUDTJJ-GMTAPVOTSA-N 270.329 0.171 0 40 CCAB Cc1cc2n(n1)C[C@@H](CNC[C@@H]1CCCN1C)CN2 58299808 YAWPFICLGQDROU-STQMWFEESA-N 263.389 0.917 0 40 CCAB CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 45163652 XAXVESBKSAUMHY-VIFPVBQESA-N 276.292 0.557 0 40 CCAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CCO 11483756 SYBLWUZIYSPSPA-NSHDSACASA-N 291.351 0.674 0 40 CCAB CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCS(=O)(=O)C1 69550048 XSYVIWHKDHTLAH-JTQLQIEISA-N 279.314 0.153 0 40 CCAB CCONC(=O)c1cc(S(N)(=O)=O)c(C)cc1C 49475328 RTSAYQVSSKLJKM-UHFFFAOYSA-N 272.326 0.632 0 40 CCAB CN1C[C@H](NC(=O)c2ccnc(N(C)C)c2)CC1=O 69517427 WOVIMKLLQRQQCZ-SNVBAGLBSA-N 262.313 0.108 0 40 CCAB O=C(NCc1ccccn1)C(=O)Nc1cccc2nonc12 13684834 HPCHBXLUPJYBAS-UHFFFAOYSA-N 297.274 0.873 0 40 CCAB O=C(C[C@H]1C(=O)Nc2ncnn21)Nc1cccc(F)c1 13689907 HDJUXXWYSODNRA-VIFPVBQESA-N 275.243 0.939 0 40 CCAB NNc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 408712819 UJPFPKHBGRKYEO-VIFPVBQESA-N 260.297 0.861 0 40 CCAB Cc1ccccc1-n1cnnc1SCCS(N)(=O)=O 69946630 AFXLNNLOOJSQFK-UHFFFAOYSA-N 298.393 0.956 0 40 CCAB CC(C)CN([C@@H]1CCS(=O)(=O)C1)S(C)(=O)=O 4505240 HPTPOIHONNVHIO-SECBINFHSA-N 269.388 0.091 0 40 CCAB CCCC[C@@H](CC)CNC(=O)CCC(=O)NCC(N)=O 4603575 UWKPVRXNWCLHSU-LLVKDONJSA-N 285.388 0.701 0 40 CCAB C[C@@H](NC(=O)C1CCC1)C(=O)O[C@H]1C(=O)OCC1(C)C 68601468 KNENECZCGLEMJX-SCZZXKLOSA-N 283.324 0.786 0 40 CCAB CCNC(=O)CN1CCN(c2cc(Cl)nc(C)n2)CC1 72280415 ARZYUDQQPKGVCZ-UHFFFAOYSA-N 297.790 0.697 0 40 CCAB Cc1ccc(OCc2nc(N)nc(N(C)C)n2)nc1 77240771 TUQWTDJMFMZLMO-UHFFFAOYSA-N 260.301 0.802 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O)O1 22057800 KEJGAYKWRDILTF-LOLPMWEVSA-N 260.286 0.375 0 40 CCAB in-vitro CCO[C@H]1C[C@@H](O)C12CCN(CC(=O)N1CCCC1)CC2 95401046 XTUFVNGNBUDOPI-KGLIPLIRSA-N 296.411 0.861 0 40 CCAB Cn1ccnc1N1CCN(C(=O)C2=CCCCO2)CC1 95425825 QQDQJLCNZXTGMH-UHFFFAOYSA-N 276.340 0.763 0 40 CCAB COCCN1CCN(Cc2occc2C)CC1=O 95999634 VOTXQJYLHVXSCA-UHFFFAOYSA-N 252.314 0.879 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)NCc2cccnc2)co1 89392315 PWPHDEXTVKAIOA-UHFFFAOYSA-N 295.320 0.513 0 40 CCAB COC[C@@H](C)N1CCN(C(=O)[C@H](C)CC(=O)OC)CC1 79101798 XTHQDUIIHRPCBJ-VXGBXAGGSA-N 286.372 0.365 0 40 CCAB COc1ccc(CNCCNCCO)c(OC)c1OC 22076190 OQAWOLUZRKDPEI-UHFFFAOYSA-N 284.356 0.384 0 40 CCAB CCn1nc(Br)c(S(N)(=O)=O)c1C 408716691 PUBIGVDDHICLBK-UHFFFAOYSA-N 268.136 0.621 0 40 CCAB Cc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 37487520 UILSQYPDTMFHGA-VXGBXAGGSA-N 255.339 0.243 0 40 CCAB CS(=O)(=O)c1nsc(NC(=O)c2ccco2)n1 36626338 CUQMTAXFYYAZNH-UHFFFAOYSA-N 273.295 0.787 0 40 CCAB CNc1nccnc1[C@H]1CCCN1S(C)(=O)=O 72381701 FBCLSOLLIKYCGC-MRVPVSSYSA-N 256.331 0.615 0 40 CCAB CN1C(=O)CO[C@@H](C(=O)O)[C@H]1c1ccc(F)cc1 70274503 NZXXCMDAIUIOTE-GHMZBOCLSA-N 253.229 0.809 0 40 CCAB CNC(=O)[C@@H](NCCO[C@H]1CCCCO1)C(C)C 193089299 KIQVDMPDDPKSJG-RYUDHWBXSA-N 258.362 0.890 0 40 CCAB Cc1cnc(C(=O)N2CC[C@H](Oc3cccnn3)C2)cn1 225416867 XYMZMTNYGIFXQG-NSHDSACASA-N 285.307 0.869 0 40 CCAB Cc1ccc(NC(=O)CNC(=O)c2ccnn2C)nc1 96192310 UXNRSOXOTMRMBL-UHFFFAOYSA-N 273.296 0.492 0 40 CCAB Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2ccccn2)cn1 96061624 XGORCGFNEPEGLY-UONOGXRCSA-N 286.335 0.633 0 40 CCAB CC(C)N1CC[C@]2(CCC[C@@H](CNS(C)(=O)=O)O2)C1 96207156 VZRUBLPDGDCNIR-QWHCGFSZSA-N 290.429 0.958 0 40 CCAB CC(C)N(C)Cc1cn2c(n1)CN(S(C)(=O)=O)CC2 96197210 ASHIIMDTIJARTF-UHFFFAOYSA-N 286.401 0.499 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1 96053837 UYMBLFJKFQJDIB-BETUJISGSA-N 295.408 0.795 0 40 CCAB COC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)c2cnccn2)O1 96186026 YCAABKFOIXORNU-DRZSPHRISA-N 277.324 0.885 0 40 CCAB C[C@@H]1OCC[C@@H]1[S@@](=O)CC(=O)N1CCCCC1 97229612 RETPAQJCPWPQKY-PSVSLLHZSA-N 259.371 0.925 0 40 CCAB Cc1nc(CN[C@@H](C(=O)N2CCOCC2)C(C)C)no1 96492097 GDDFNUYWIFZRTR-GFCCVEGCSA-N 282.344 0.351 0 40 CCAB c1cncc(N2CCO[C@H]3CN(Cc4cnc[nH]4)C[C@H]32)c1 96081756 UGZMEALEQQERQH-CABCVRRESA-N 285.351 0.894 0 40 CCAB Cn1ccnc1C(=O)N1CCC2(CCCNC2=O)CC1 248144295 RFSBCDRHLRRYDE-UHFFFAOYSA-N 276.340 0.553 0 40 CCAB O=C(NCc1ccc[nH]1)[C@@H]1COCCN1CC(F)(F)F 252492186 MFIRHAOBPMUUSQ-JTQLQIEISA-N 291.273 0.894 0 40 CCAB CNC(=O)c1cccc([C@H]2CNCCN2Cc2ncc[nH]2)c1 257327953 XDMUCVHPKUEBCY-CQSZACIVSA-N 299.378 0.916 0 40 CCAB COCCN1CCC[C@H](NC(=O)c2ccn(C)c(=O)c2)C1 398982813 BZAYTLKWRZNUEH-ZDUSSCGKSA-N 293.367 0.226 0 40 CCAB COC[C@H](C)NC(=O)c1nc2c(o1)CCN(C)C2 585111514 CKYNRZOLTPCKGS-QMMMGPOBSA-N 253.302 0.427 0 40 CCAB O=C(C[C@@H]1CNCc2cccn2C1)N1CCOCC1 585099213 VRBITKFZIFFLCB-GFCCVEGCSA-N 263.341 0.456 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1Cc1cc[nH]n1 585275344 CRUQNTNBZOCBBO-ZDUSSCGKSA-N 266.345 0.527 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC[C@@H](C(=O)O)C1 62117628 PUGRJRKOSIHWIY-SECBINFHSA-N 251.286 0.584 0 40 CCAB CCCc1nnsc1C(=O)N1CCN(C[C@H](C)O)CC1 85436808 OYQGVEBTVNJYRP-JTQLQIEISA-N 298.412 0.629 0 40 CCAB COc1ccccc1C(=S)N1CCN(CCO)CC1 13547783 DNJKGFWUIKWVTM-UHFFFAOYSA-N 280.393 0.981 0 40 CCAB C[C@H]1NNC(=O)C1(Br)Br 5369114 MJTVRIRYGHNHKN-UWTATZPHSA-N 257.913 0.495 0 40 CCAB COCCNCc1cc2cc3c(cc2[nH]c1=O)OCO3 13566560 KGLCCYGHVWSPQE-UHFFFAOYSA-N 276.292 0.993 0 40 CCAB Cc1nnsc1C(=O)N[C@H]1CCn2nccc2C1 253473377 ULZKMDINNKSXLJ-QMMMGPOBSA-N 263.326 0.788 0 40 CCAB O=C(NCC(=O)N1CC[C@H](n2nccn2)C1)c1ccccc1 238870734 MVJZIOSJXFZAQS-ZDUSSCGKSA-N 299.334 0.482 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)c3ncc(Cl)cn3)C[C@@H]2C1 1614931464 LCVRKTKBWRYYRV-GXSJLCMTSA-N 296.758 0.533 0 40 CCAB COCc1cnc2n1CCN(C(=O)c1cc[nH]n1)[C@H]2C 1565555047 PBKJRHYTLSERAH-VIFPVBQESA-N 275.312 0.970 0 40 CCAB Nn1c(SCc2ccc(F)cc2)nncc1=O 4338197 AMCDLNJGIHCVOC-UHFFFAOYSA-N 252.274 0.784 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccc(F)cc1F)OC 4583678 BPMDTKBLYCWZKX-UHFFFAOYSA-N 288.250 0.638 0 40 CCAB COCC(=O)N1CC[C@H]2C[C@H](C(=O)N3CCCC3)O[C@@H]2C1 2055718083 GLTBXWOXZRDHKG-YNEHKIRRSA-N 296.367 0.261 0 40 CCAB CNC(=O)Cn1cnc2c([nH]c3ccccc32)c1=O 23125935 PWJYEAVBPFSQSR-UHFFFAOYSA-N 256.265 0.624 0 40 CCAB O=C(N[C@@H]1CCCN(c2ncnc3n[nH]cc23)C1)C1CC1 2086864763 HEQZLFCZOYSQOR-SNVBAGLBSA-N 286.339 0.848 0 40 CCAB CCc1nnsc1C(=O)NCCN1C[C@H](C)O[C@@H](C)C1 40489486 UTZJHZGMWYTDAM-UWVGGRQHSA-N 298.412 0.940 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=O)N2CCCC2)cc1 40476315 FOCSEMJNHIRUIC-UHFFFAOYSA-N 297.380 0.682 0 40 CCAB CCCNC(=O)CCNC(=O)c1ccc(OC)nc1 40556292 MVOZYFRHHXFPIL-UHFFFAOYSA-N 265.313 0.736 0 40 CCAB COC(=O)c1ccsc1NC(=O)NN1CCN(C)CC1 17024583 QJRUZRIQSQTSGY-UHFFFAOYSA-N 298.368 0.819 0 40 CCAB CC(C)[C@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)C(=O)O 36972726 MCGHVUOISCGJQR-IUCAKERBSA-N 271.317 0.003 0 40 CCAB OCCn1nnnc1NCc1ccc(Cl)cc1 32616905 DXCJVLKMVXWPQO-UHFFFAOYSA-N 253.693 0.931 0 40 CCAB Cn1c(CN2CCOc3ccccc32)cc(=O)n(C)c1=O 32825394 URTAJAPIBKOWLV-UHFFFAOYSA-N 287.319 0.483 0 40 CCAB Cc1c(C(=O)NCc2nnc3n2CCCCC3)cnn1C 41820753 XJWYIHANRVESAI-UHFFFAOYSA-N 288.355 0.976 0 40 CCAB COc1ccc(-c2noc(C(=O)NCCN)n2)cc1 12396844 BZRBBMMIBGSLPU-UHFFFAOYSA-N 262.269 0.434 0 40 CCAB COCCN(CCOC)c1ncnc2[nH]c(C)nc12 57279825 SOWUMJKQQOQVGO-UHFFFAOYSA-N 265.317 0.761 0 40 CCAB C[n+]1ccccc1N1CCN(c2ncccn2)CC1 58369381 PWKGLAOHLWDKFG-UHFFFAOYSA-N 256.333 0.628 0 40 CCAB O=C(O)[C@H]1CN(C(=O)[C@H]2OCCc3ccccc32)CCO1 43702689 NOUMMOIPJPVDOH-OLZOCXBDSA-N 291.303 0.612 0 40 CCAB CC(C)C[C@H](CNC(=O)c1ccc(O)nn1)N(C)C 44934693 CRXLRRAQWSLEIE-SNVBAGLBSA-N 266.345 0.888 0 40 CCAB Nc1nccnc1C(=O)NCCc1cn2ccccc2n1 12669637 AUWGXVUIBXSIHS-UHFFFAOYSA-N 282.307 0.679 0 40 CCAB CCCNC(=O)CNC(=O)CCc1c(C)noc1C 28004345 SFJYZDBWOUKKFC-UHFFFAOYSA-N 267.329 0.866 0 40 CCAB O=C(CN1CSCC1=O)NCc1cccc(F)c1 58688117 LYZTYEYUPCADAQ-UHFFFAOYSA-N 268.313 0.975 0 40 CCAB CC(=O)N[C@@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1 48577333 QLCUVAGQDXXBEF-KGLIPLIRSA-N 275.352 0.814 0 40 CCAB COCCNC(=O)NCC(=O)N(C)Cc1ccccc1C 12945536 UXIAWZYDKZEISQ-UHFFFAOYSA-N 293.367 0.899 0 40 CCAB CCOC(=O)C1(NS(=O)(=O)N(C)C)CCCC1 49334267 PVFGMJSJCMGWTQ-UHFFFAOYSA-N 264.347 0.258 0 40 CCAB O=C(Cn1cnnn1)N[C@@H](c1ccccc1)c1ccccn1 70749061 WJACZDMRAJTRDB-HNNXBMFYSA-N 294.318 0.974 0 40 CCAB O=C(COCCc1ccccc1)NN1CCCC1=O 96003135 USTUTKUSRIQZFR-UHFFFAOYSA-N 262.309 0.899 0 40 CCAB CN1CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc21 9208304 OTSNVTAUVFGHLU-UHFFFAOYSA-N 269.326 0.325 0 40 CCAB COC[C@H](C)NC(=O)NC[C@@H]1CCN(C2CC2)C1 71798657 NMROJNLAWKOSAF-QWRGUYRKSA-N 255.362 0.805 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCCC[C@@H]1Cn1cccn1 71865334 NPKMCFQCTKNMAA-GFCCVEGCSA-N 299.396 0.699 0 40 CCAB Cn1cc(CNCC2CCN(CCO)CC2)cn1 71870956 GCDITXKHZSZTEC-UHFFFAOYSA-N 252.362 0.214 0 40 CCAB Cc1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)s1 88373439 AEDANMDREVYYCF-MRVPVSSYSA-N 255.295 0.982 0 40 CCAB CCn1c(C=C(C(N)=O)C(N)=O)nc2ccccc21 35167680 UXAGBOFLMODWIN-UHFFFAOYSA-N 258.281 0.410 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)OCN(Cc1ccccc1)C2 31669956 ZQZIGZNGQHBUIN-UHFFFAOYSA-N 273.292 0.426 0 40 CCAB C[C@H](C(=O)O)n1ccc2c(nnc3ccnn32)c1=O 40163914 LNLRLUBHWVDBDU-ZCFIWIBFSA-N 259.225 0.085 0 40 CCAB CCNS(=O)(=O)c1cnn(-c2ccccn2)c1 72239038 OCKHPSSXQDAIPZ-UHFFFAOYSA-N 252.299 0.566 0 40 CCAB O=C1OCC[C@@H]1N1CCN(C(=O)c2ccccc2)CC1 44894265 WSVNYOGMGOHFOR-ZDUSSCGKSA-N 274.320 0.760 0 40 CCAB O[C@@H](CNc1ccncc1Cl)CN1CCOCC1 96482667 JYNMZSXETUYYDK-JTQLQIEISA-N 271.748 0.840 0 40 CCAB O=C(CCO)N1CC[C@H]2[C@@H]1CC(=O)N2c1ccsc1 96246049 PBJWEYUUGSZHAT-QWRGUYRKSA-N 280.349 0.837 0 40 CCAB COC(=O)c1ccc(S(C)(=O)=O)c(N)c1OC 95092889 CPEIBUAKUKEDIS-UHFFFAOYSA-N 259.283 0.468 0 40 CCAB O=C(O)Cn1nnc(-c2cccc(-n3cccn3)c2)n1 95920295 MYWIBNPFBOAKOQ-UHFFFAOYSA-N 270.252 0.610 0 40 CCAB CO[C@]1(C)C[C@H](NC(=O)c2nccnc2N)C1(C)C 96443853 FSAROGIZVCPPRH-ISVAXAHUSA-N 264.329 0.992 0 40 CCAB CCOC[C@@H]1CN(S(=O)(=O)CC)Cc2cnn(C)c21 96060100 LTVNZMALRQDPJD-NSHDSACASA-N 287.385 0.706 0 40 CCAB Cc1cccc(CN2CC[C@H]3[C@@H]2CC(=O)N3CCO)n1 96245871 PYHBVQSPSSSTPT-KBPBESRZSA-N 275.352 0.558 0 40 CCAB Cn1cc(N2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2=O)cn1 96053669 XIQVKRDSQDZHCS-JQWIXIFHSA-N 284.323 0.309 0 40 CCAB CC(C)CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NC(C)C)C[C@H]1O2 96252971 IIFSGDCERHDMRD-FRRDWIJNSA-N 297.399 0.966 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)CN 242495764 GPUAUKVOCDONPK-QJPTWQEYSA-N 288.800 0.897 0 40 CCAB CC(C)(C)c1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)[nH]n1 257219447 DGVFLXVUDDYDDN-AWEZNQCLSA-N 294.355 0.424 0 40 CCAB CCCn1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)n1 257303764 SIPUZLWLULBQRM-YUSALJHKSA-N 267.329 0.297 0 40 CCAB Cc1nccc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257251723 JRXLJMYHNZMSKQ-LLVKDONJSA-N 284.385 0.771 0 40 CCAB CNC(=O)CC[C@@]1(OC)CCCN(Cc2ncc[nH]2)C1 585275239 AXHIOWKSSWFPAT-AWEZNQCLSA-N 280.372 0.917 0 40 CCAB CNCC(=O)N1CCO[C@](CO)(Cc2ccccc2C)C1 585277332 UQXUZIMGVLFUKQ-MRXNPFEDSA-N 292.379 0.347 0 40 CCAB COC[C@]1(C)NC(=O)N(Cc2noc(CC(C)C)n2)C1=O 67099595 BYVYKOJSTCJMJC-ZDUSSCGKSA-N 296.327 0.725 0 40 CCAB COc1ccc(C(C)=O)cc1CN1C[C@@H](O)C[C@@H]1C(N)=O 65624779 IEVRZAMQZFBENZ-QWHCGFSZSA-N 292.335 0.318 0 40 CCAB CNS(=O)(=O)c1ccc(C)c(NS(C)(=O)=O)c1 81571213 DPXZRWDAQUXFNU-UHFFFAOYSA-N 278.355 0.275 0 40 CCAB CC(=O)c1cccc(NC(=O)N2C[C@@H](O)C[C@H]2CO)c1 95445361 RUGZLDLNUXJQQZ-STQMWFEESA-N 278.308 0.849 0 40 CCAB NC[C]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 1560406655 LGMOIPUXLHYRRQ-UHFFFAOYSA-N 290.299 0.497 0 40 CCAB CC(=O)O[C@H]1S[C@@H](OC(C)=O)[C@H]2OC(=O)O[C@@H]12 5574477 KLLNIGSJTTUBHJ-SOSBWXJGSA-N 262.239 0.416 0 40 CCAB O[C@@H]([C@@H](O)n1nnc2ccccc21)n1nnc2ccccc21 15767484 RIJLAJHVQMRHMN-OKILXGFUSA-N 296.290 0.858 0 40 CCAB Nc1nonc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 19342194 ZCEATCCUVGEEPV-VIFPVBQESA-N 291.311 0.812 0 40 CCAB Cc1nc(C)c(CC(=O)NCCCOC(C)C)c(=O)[nH]1 19937491 FIFPBRKIGKXDTJ-UHFFFAOYSA-N 281.356 0.861 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cnc(C)cn1 643586206 HQXBPBMWPQOSBA-UPJWGTAASA-N 295.339 0.286 0 40 CCAB O=C(N[C@@H]1CC(=O)N(C2CC2)C1)c1cncc(F)c1 133382967 PHNYNAVABNUBFO-SNVBAGLBSA-N 263.272 0.714 0 40 CCAB NC(=O)c1cc(NC(=O)C2CCC2)cc(C(N)=O)c1 8344626 CQMCDVJJHVCKLI-UHFFFAOYSA-N 261.281 0.623 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2ncnc3[nH]ccc23)CCO1 1888855813 OFLXLMITPFBZDS-NSHDSACASA-N 287.323 0.442 0 40 CCAB Cc1cc(C(=O)NN2CC(=O)NC2=O)c(C)s1 29019109 AXFRXGBAFPBPCD-UHFFFAOYSA-N 253.283 0.562 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)[C@H](O)[C@H]23)cc1 100223991 NWHLNXDPGKNJEM-SAUGFPQOSA-N 277.276 0.530 0 40 CCAB Cc1ncsc1C(=O)N1CC(CN2C(=O)COC2=O)C1 575616816 PZCQYWKOHIDJFY-UHFFFAOYSA-N 295.320 0.502 0 40 CCAB CCNC(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1 225783385 UFQGPINGGMRJAW-UHFFFAOYSA-N 290.298 0.921 0 40 CCAB CC1CCN(CCNC(=O)[C@H](C)n2cncn2)CC1 40534681 HKNHOZQFKPHYSU-LBPRGKRZSA-N 265.361 0.687 0 40 CCAB CC(C)=CC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29206523 RWUBOINNLVYYIP-SNVBAGLBSA-N 260.359 0.493 0 40 CCAB COc1cc(C(=O)Nc2nnnn2C)cc(OC)c1OC 514926 IOGRJODGBDVACP-UHFFFAOYSA-N 293.283 0.488 0 40 CCAB CC(C)C[C@H]1NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 2652418 RFDAESOBRVUIDB-SSDOTTSWSA-N 295.261 0.631 0 40 CCAB C[C@@H](Sc1nnnn1C(C)(C)C)C(=O)N(C)C 52588237 YVSLDBFUDPIFTH-SSDOTTSWSA-N 257.363 0.997 0 40 CCAB CC(=O)NC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)N1C 8665090 TWZXXCLGIQVRIT-BJMVGYQFSA-N 287.275 0.720 0 40 CCAB COc1cc(CO)ccc1OCC(=O)N1CCOCC1 571381 GZENJCXJSKVDCI-UHFFFAOYSA-N 281.308 0.425 0 40 CCAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 540288 QWOZSUJMZCZYQN-ZDUSSCGKSA-N 292.335 0.813 0 40 CCAB CCN(C(=O)c1ccc(F)cc1F)[C@H]1CC(=O)NC1=O 103389819 VCKMHSGAVAOGSS-JTQLQIEISA-N 282.246 0.842 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCc1cccc(OC)c1 9991869 ZFXMDZKOOMYUFJ-LLVKDONJSA-N 280.324 0.199 0 40 CCAB COCCN1CCN(Cc2ncc(Cl)n2C)CC1 54187837 JHFSGGDXZRVGCN-UHFFFAOYSA-N 272.780 0.838 0 40 CCAB O=C(NCc1ccccc1Br)[C@@H]1C[C@@H](O)CN1 42419514 CNACNWKSDHSKOI-KOLCDFICSA-N 299.168 0.788 0 40 CCAB O=S1(=O)C[C@@H](N2CCc3ccccc3C2)[C@@H](O)C1 37487307 IKGQMOBLZRIEQN-OLZOCXBDSA-N 267.350 0.203 0 40 CCAB NC(=O)c1ccc(CNS(=O)(=O)N2CCCCC2)cc1 42669825 PIYDXHIZTVWSLU-UHFFFAOYSA-N 297.380 0.606 0 40 CCAB O=C(NC(=S)c1cccnc1)N1CCOCC1 107628939 KOQPWULCOPDWGJ-UHFFFAOYSA-N 251.311 0.799 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1CCOc1ccccc1 24805988 YEYADMVFFBFXRJ-CYBMUJFWSA-N 292.335 0.429 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccccc2C)[C@@H]2CCO[C@H]12 108525515 FFFHKZIPJCPZPZ-BFHYXJOUSA-N 288.347 0.971 0 40 CCAB CNC(=O)[C@@H](C)OC(=O)c1ccc(CS(C)(=O)=O)cc1 26495364 ZMQGEOZEGIKFRN-SECBINFHSA-N 299.348 0.523 0 40 CCAB CCCNC(=O)[C@H](Cc1ccccc1)n1cnnn1 44872251 QFYPCCQLPFKOGZ-LBPRGKRZSA-N 259.313 0.983 0 40 CCAB C[C@@H](C(=O)NC[C@H]1CCN(C2CC2)C1)n1cncn1 44934394 QSPFTOJLCGSHKU-WDEREUQCSA-N 263.345 0.440 0 40 CCAB CC(=O)NCCNC(=O)NC[C@H]1Cc2ccccc2O1 28406185 GOXVDISBELIARR-GFCCVEGCSA-N 277.324 0.425 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)COCC(F)(F)F 48333481 UQXICQHBFNAPNH-MRVPVSSYSA-N 265.235 0.967 0 40 CCAB CC(C)Cn1nnnc1S[C@@H](C)C(=O)NC(N)=O 12819784 ZYNNBURFZIGSHX-LURJTMIESA-N 272.334 0.005 0 40 CCAB Cc1nc(CC(=O)Nc2cnn(CC(=O)O)c2)cs1 38029886 DQUZTGSKRJSECL-UHFFFAOYSA-N 280.309 0.914 0 40 CCAB CO[C@@H](C)C(=O)NS(=O)(=O)Cc1ccc(Cl)nc1 49515146 DGNLCGGTGKDNBS-ZETCQYMHSA-N 292.744 0.716 0 40 CCAB COc1ccc([C@@H](C)n2c(CCN)n[nH]c2=O)cc1 65373524 UTNWCFAKESZUJO-SECBINFHSA-N 262.313 0.691 0 40 CCAB CN(C)C[C@@H]1CCCCN1C(=O)[C@H]1CCN(C)C(=O)C1 65467066 BLQGMVFOERCOEM-STQMWFEESA-N 281.400 0.798 0 40 CCAB Nc1nccnc1C(=O)NCCCN1CCCCCC1=O 22620174 AYAFINREYPVKME-UHFFFAOYSA-N 291.355 0.581 0 40 CCAB O=C1CN(C(=O)c2ccc(OC(F)F)cc2)CCN1 6559461 HYOCVUKQTBVEQZ-UHFFFAOYSA-N 270.235 0.860 0 40 CCAB CCn1ccnc1CN1CCN(Cc2cnn(C)c2)CC1 69652038 KMDVLILXMVNYDB-UHFFFAOYSA-N 288.399 0.954 0 40 CCAB O=S(=O)(N[C@H]1CCNC1)c1cccc2cnccc12 6745127 DPOHKNPOBZVTBK-NSHDSACASA-N 277.349 0.875 0 40 CCAB CCOc1ccc(CNC(=O)C(=O)N[C@@H](CC)CO)cc1 408708328 XRKQJNQDNUSIRV-LBPRGKRZSA-N 294.351 0.589 0 40 CCAB Cn1nc(NCc2ccc(Cl)cc2)c(=O)n(C)c1=O 5938029 HUMMDYQDNHZMEK-UHFFFAOYSA-N 280.715 0.745 0 40 CCAB Cc1cc(F)cc(C(=O)N2CCN(C(=O)[C@H](C)O)CC2)c1 97032246 BLVNEEQKVAOZBQ-NSHDSACASA-N 294.326 0.799 0 40 CCAB CO[C@@H](C(=O)N1CCN(C[C@H](C)O)CC1)c1ccccc1 71871270 LHFRBMYRBIIGEG-DZGCQCFKSA-N 292.379 0.899 0 40 CCAB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)N1CCC1 69901991 PATLQTQVRQIEFX-KBPBESRZSA-N 279.384 0.694 0 40 CCAB NS(=O)(=O)C[C@H]1CCCN1Cc1ccc(Cl)nc1 84425557 GOGCQSYWQFCHBD-SNVBAGLBSA-N 289.788 0.988 0 40 CCAB CC[C@@H]1CN(C(=O)c2cnns2)C[C@H]1N1CCOCC1 84736136 GVMUAHLKLNRWNV-GHMZBOCLSA-N 296.396 0.721 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)c1cc(F)ccc1F 88375736 SGMBVALDBIYGPT-JTQLQIEISA-N 271.219 0.890 0 40 CCAB NS(=O)(=O)N1CCN(C/C=C/c2ccc(F)cc2)CC1 95982430 PZGDUWOJOFXLHA-OWOJBTEDSA-N 299.371 0.660 0 40 CCAB Cc1ccc(C(=O)N2CCC[C@H](CNC(N)=O)C2)c(=O)[nH]1 75122078 RHULTFDBDRAVMH-SNVBAGLBSA-N 292.339 0.204 0 40 CCAB Cc1ccc(-c2noc(CCNC(=O)CN)n2)cc1 72220508 MFTFRYILBLQSOA-UHFFFAOYSA-N 260.297 0.662 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@](C)(C(N)=O)C2)n1 72355263 OMCCTDZTZJENJW-GFCCVEGCSA-N 250.302 0.148 0 40 CCAB CC(C)Cn1ncnc1CN(C)C1(CO)CCOCC1 190992757 BKCQEVQXNAVOGP-UHFFFAOYSA-N 282.388 0.907 0 40 CCAB NC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1N 85397853 JYBLSBOFHUYTDJ-UHFFFAOYSA-N 260.253 0.325 0 40 CCAB O=C(NCC(=O)N1CCOCC1)c1c[nH]c2ccccc12 49027754 IJJYUNKWHIOKPC-UHFFFAOYSA-N 287.319 0.757 0 40 CCAB O=C1CC[C@H](C(=O)NCc2cnn(Cc3ccccc3)c2)N1 48333404 ACQUAIKEWCKEKG-CQSZACIVSA-N 298.346 0.826 0 40 CCAB CC[C@H](C(=O)N[C@H](CO)C(C)C)N1CCCC1=O 97232931 RQSYBOLCDHBNCZ-GHMZBOCLSA-N 256.346 0.521 0 40 CCAB CC(=O)c1c(C)[nH]c(C(=O)NCc2nnn(C)n2)c1C 331144886 GRLJXBKLUWLJEU-UHFFFAOYSA-N 276.300 0.288 0 40 CCAB COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2CC2CC2)O1 96055578 HCLDVWOEHMWXDF-UPJWGTAASA-N 268.357 0.391 0 40 CCAB N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)OCc1ccccc1 96464758 JVEUTCWLEJSEDI-NEPJUHHUSA-N 280.324 0.639 0 40 CCAB O=C(CCc1nc(-c2ccncc2)no1)NCCCO 96117928 KJMNVSFIWUAIMK-UHFFFAOYSA-N 276.296 0.563 0 40 CCAB CCOC(=O)CCOCCOCCC(=O)OCC 148379999 HEICCSRAKZNONR-UHFFFAOYSA-N 262.302 0.926 0 40 CCAB CS(=O)(=O)N1CC[C@@]2(C[C@H](Oc3ncccn3)CO2)C1 96218776 SSYCGYMSJLNBJI-CMPLNLGQSA-N 299.352 0.048 0 40 CCAB CN1CC2(C[C@H](OCC(=O)N3CCCC3)CS2)C1 248023306 JZYKTLDFNXDZEH-NSHDSACASA-N 270.398 0.815 0 40 CCAB CCCCc1nc(CN2C[C@@H](O)[C@H](NC(C)=O)C2)c[nH]1 257238710 HMELFEVUOBDKQJ-CHWSQXEVSA-N 280.372 0.434 0 40 CCAB O=C(c1cscn1)N1CC[C@H](O)[C@]2(CCCO2)C1 257341987 ZMPYOGOPWAGPNQ-JQWIXIFHSA-N 268.338 0.899 0 40 CCAB CCSc1nc(=O)n([C@H](C)C(C)(C)C)c(=O)n1N 255190060 USQQGNAVAKCKOC-SSDOTTSWSA-N 272.374 0.838 0 40 CCAB CC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H](O)[C@@H]1O 257202023 AKDVXTDTWAKUOO-AAVRWANBSA-N 265.309 0.454 0 40 CCAB COC[C@@H]1C[C@H](OC)CN1C(=O)CC1(C(=O)O)CCC1 263575061 OJBVETZIMOPMLT-QWRGUYRKSA-N 285.340 0.894 0 40 CCAB CCOC(=O)N1CCN(/C=C2\SC(=O)NC2=O)CC1 618255052 OJXVYBHIPUZQTK-FPLPWBNLSA-N 285.325 0.585 0 40 CCAB COCc1nnc2n1CCN(Cc1cn[nH]c1)[C@H]2C 585097276 JNKWAXHSOBNBDQ-VIFPVBQESA-N 262.317 0.724 0 40 CCAB Cc1cccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)n1 45704057 AWDUKPHNYYPXKW-UHFFFAOYSA-N 288.307 0.646 0 40 CCAB COc1ccc(OCCN2CCNC(=O)C2)cc1 57450365 AQVCTYQSZBTOHC-UHFFFAOYSA-N 250.298 0.506 0 40 CCAB C[C@H]1CCCN(C(=O)Cn2cnnc2[S@](C)=O)C1 58418066 UQYZBFNTIUIHPA-NIVTXAMTSA-N 270.358 0.274 0 40 CCAB O=S(=O)(CCN1CC[C@@H](O)C1)Oc1ccccc1 65550470 ILVCIZHMMRDWRE-LLVKDONJSA-N 271.338 0.462 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(C(=O)COCC2CC2)CC1 69929191 HPXITHCOHIZZOI-AWEZNQCLSA-N 298.427 0.964 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)Cc1cnn(C)c1)C2 72280630 LWDZUYOHOXQJJD-GFCCVEGCSA-N 273.340 0.599 0 40 CCAB COc1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1 4504429 WIGLNYDLIXQMCD-LLVKDONJSA-N 283.349 0.954 0 40 CCAB Cc1cc(-c2cc(O)nc(N3CCOCC3)n2)no1 19119536 QIRLFJHFBFTGEB-UHFFFAOYSA-N 262.269 0.982 0 40 CCAB Cc1nn(C)cc1C(=O)N1CC(C(=O)N2CCCCC2)C1 19748236 AVPKWZAWIIGQRL-UHFFFAOYSA-N 290.367 0.813 0 40 CCAB O=C1O[C@H]2C[C@H]1N(C(=O)Cn1cnc3ccccc31)C2 101452715 XEAMJJQQGNHNNQ-JOYOIKCWSA-N 271.276 0.563 0 40 CCAB Cc1cc(O)cc(=O)n1[C@@H](Cc1c[nH]cn1)C(=O)O 11851037 MCFDBBUHFVHWOZ-JTQLQIEISA-N 263.253 0.454 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](Oc2ncccn2)C1 575604924 HZFVPFMBFKZLLU-SECBINFHSA-N 257.315 0.279 0 40 CCAB Cc1cncnc1N1CCN(Cc2ncon2)CC1 1849230225 PSWNUWRSUWUCNU-UHFFFAOYSA-N 260.301 0.490 0 40 CCAB Cc1cccc(C)c1OC[C@@H](O)CN1CCNC(=O)C1 23389857 AGHAEESCFPQRLW-ZDUSSCGKSA-N 278.352 0.475 0 40 CCAB Cn1cc(C(=O)N2CC(COc3cccnc3)C2)nn1 1775995223 IZYVGMPWUNPWNZ-UHFFFAOYSA-N 273.296 0.361 0 40 CCAB CCOCCS(=O)(=O)N1CC[C@H](C(=O)O)[C@@H](C)C1 310772618 UQDSRWYDKANXRT-UWVGGRQHSA-N 279.358 0.395 0 40 CCAB Cc1cc(C)n(-c2cc(N3C[C@@H]4CNC[C@H]4C3)ncn2)n1 2086861267 NNRVPXHMDAELQG-STQMWFEESA-N 284.367 0.935 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]21 1565550282 XQUHUXKVSBTFRZ-NEPJUHHUSA-N 264.329 0.343 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc(F)cc1F 5184080 RFCCTHFAUIAPPU-UHFFFAOYSA-N 258.224 0.666 0 40 CCAB CC(C)CCNC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1 5352241 PLKPRWWMGFFTOG-GFCCVEGCSA-N 298.383 0.951 0 40 CCAB O=C(NCc1ccccc1)C(=O)NCC1(O)CCCC1 42382705 YGUPSDHEMVKIEL-UHFFFAOYSA-N 276.336 0.724 0 40 CCAB CN(C)C(=O)[C@]1(F)CCN(c2ccc3nccn3n2)C1 585384202 UDBNGBLYBDEHTK-ZDUSSCGKSA-N 277.303 0.736 0 40 CCAB C[C@H](CNS(=O)(=O)Cc1ccccc1)N1CCOCC1 30338122 OOXPJBZLCDSJEK-CYBMUJFWSA-N 298.408 0.827 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)C(F)(F)C2(O)CCC2)C1 89954616 MJTKJBADSKRKPD-SNVBAGLBSA-N 290.310 0.664 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CC=CCC2)C1 29193831 MVBKPZZUOWMORO-VXGBXAGGSA-N 286.397 0.883 0 40 CCAB O=C(O)CNC(=O)COc1ccc2ccc(=O)oc2c1 309702 GZQRLXGAFLYCKF-UHFFFAOYSA-N 277.232 0.373 0 40 CCAB biogenic COC(=O)NC(NC(=O)OC)C(=O)c1ccccc1 3109722 MHKUAYWGOYTZSI-UHFFFAOYSA-N 266.253 0.907 0 40 CCAB CC1(C)O[C@@H]2CO[C@@]3(CN)OC(C)(C)O[C@@H]3[C@@H]2O1 3851461 VLUAPWWRTMJKAJ-HNBLOZHYSA-N 259.302 0.343 0 40 CCAB NC(=O)CSc1nnc(-c2cccc(C(N)=S)c2)o1 4968326 BOHNMOGRMOSMTK-UHFFFAOYSA-N 294.361 0.948 0 40 CCAB CCOC(=O)C1=C(NN)N[C@H](C(=O)c2ccccc2)C1=N 6265565 SITCXSJRURQRRG-NSHDSACASA-N 288.307 0.099 0 40 CCAB COCC[C@@H](NC(=O)[C@@H]1OCCc2ccccc21)C(=O)O 52785145 TXPSSNOMLHRUAH-CHWSQXEVSA-N 293.319 0.906 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@@H]1CC(=O)N(Cc2ccco2)C1 41778843 PIKXRPXEYXCMEO-NEPJUHHUSA-N 292.335 0.923 0 40 CCAB CC(C)Oc1ccc(C(=O)N[C@@H](C)C(N)=O)cn1 42855055 CFHIESXNLNARLG-QMMMGPOBSA-N 251.286 0.472 0 40 CCAB C[C@H](OCC(F)(F)F)C(=O)NC[C@@H](C)N1CCOCC1 43036179 PPRJHUZPANIYQJ-ZJUUUORDSA-N 298.305 0.791 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N(C)Cc1ccc(F)cc1F 24951887 CIVBUEWEUMGLDP-ZETCQYMHSA-N 271.267 0.980 0 40 CCAB CCS(=O)(=O)C[C@H](C)N(C)C(=O)[C@H]1CCCO1 78677095 CBKQRFKHACJLOE-VHSXEESVSA-N 263.359 0.447 0 40 CCAB CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CCCNC1 47843733 KTNTYENZSNMEJC-JTQLQIEISA-N 271.361 0.627 0 40 CCAB in-vitro C[C@@H](C(=O)N1CCc2ccccc21)N1CCNC(=O)C1 57358785 GYIFPFBIWYJDQJ-NSHDSACASA-N 273.336 0.396 0 40 CCAB O=C([C@@H]1CCCN1c1ncccn1)N1CCC[C@H](O)C1 35611870 XBUXMTMTBPLLER-RYUDHWBXSA-N 276.340 0.429 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2ccnn2C)CC1 58081310 WHEREAJYEQBOMQ-UHFFFAOYSA-N 266.301 0.334 0 40 CCAB CCOC(=O)CN(C)[C@@H](C)C(=O)Nc1cc(C)on1 58007586 ZVZUWSASVXSEPH-VIFPVBQESA-N 269.301 0.805 0 40 CCAB CS(=O)(=O)CCn1c(-c2ccccc2)noc1=O 58197328 LNXNDAONYDCBCZ-UHFFFAOYSA-N 268.294 0.548 0 40 CCAB COc1ccc(OC)c([C@H](C)NC(=O)Cn2cnnn2)c1 44869898 BQAQVGTZXFAEHO-VIFPVBQESA-N 291.311 0.568 0 40 CCAB O=C(CCCOCC(F)(F)F)NCCN1CCOCC1 44973728 ZBUJZBWSKQAMSI-UHFFFAOYSA-N 298.305 0.794 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccncc3)C(=O)[C@@H]12 409282643 HNBYRSMGTIFFTE-DEKYYXRVSA-N 256.261 0.915 0 40 CCAB CCCn1c(N)c(-c2csc(C)n2)c(=O)n(C)c1=O 8270316 SFAFAMKGOZQKHU-UHFFFAOYSA-N 280.353 0.971 0 40 CCAB CCN(CC(=O)O)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 38015853 GVMJDGIWDGXXTM-JTQLQIEISA-N 282.340 0.711 0 40 CCAB CCCCN(C)S(=O)(=O)NCc1nncn1CC 48667401 UQWZJWVDMIIRBV-UHFFFAOYSA-N 275.378 0.364 0 40 CCAB CNc1nc(NCCCOC)nc(NCCCOC)n1 79099282 DNVUHGVJSJIUAG-UHFFFAOYSA-N 284.364 0.810 0 40 CCAB CN(Cc1nnc2n1CCC2)C(=O)Nc1nncs1 65407775 FLLJPNYSPUJGES-UHFFFAOYSA-N 279.329 0.740 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc(F)c1 4504577 SWCFNRTVLCDVAN-SNVBAGLBSA-N 257.286 0.743 0 40 CCAB O=C(CSc1ncccn1)NC[C@@H]1CCCO1 6913624 QRBHQSLMTOWSIR-VIFPVBQESA-N 253.327 0.864 0 40 CCAB O=S1(=O)C[C@@H]2N=C(S)N(c3ccccc3)[C@H]2C1 16007480 CAISABGCGKHULF-UWVGGRQHSA-N 268.363 0.958 0 40 CCAB Cc1ccc(-c2n[nH]cc2CN2CCO[C@H](C(N)=O)C2)o1 92734963 SHCMWYFFQJZCMM-LBPRGKRZSA-N 290.323 0.664 0 40 CCAB CN1CC[C@@H](C(=O)N2CCC[C@@H](n3cccn3)C2)CC1=O 71186392 IDSCEVIBAYONEC-CHWSQXEVSA-N 290.367 0.915 0 40 CCAB Cc1nnn(CCNC(=O)c2ccc(F)cc2F)n1 79110088 NXDOSDVDKZELQM-UHFFFAOYSA-N 267.239 0.690 0 40 CCAB Cc1ccc(S(=O)(=O)NCC(=O)N(C)C)cc1C 9256230 FOPXQQJZYKOGMI-UHFFFAOYSA-N 270.354 0.670 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](n2cc(C(N)=O)c(N)n2)C1 72233650 HLQPSQGHJJZKKO-QMMMGPOBSA-N 295.343 0.746 0 40 CCAB COc1ccc(C(=O)N[C@H]2CCc3nc(C)cn3C2)nn1 72291339 DGPITCMKSOCUTJ-JTQLQIEISA-N 287.323 0.735 0 40 CCAB O=c1[nH]nc(Cn2c(=O)oc3cc(Cl)ccc32)[nH]1 97114219 UOXHDMCHNLYQQI-UHFFFAOYSA-N 266.644 0.708 0 40 CCAB CN(Cc1nccs1)S(=O)(=O)c1cnn(C)c1 72730453 SHOYMJCAPPYRTN-UHFFFAOYSA-N 272.355 0.697 0 40 CCAB c1nc(NCCCO[C@H]2CCOC2)c2cn[nH]c2n1 95964997 XPDOJCSYWXBBSG-VIFPVBQESA-N 263.301 0.960 0 40 CCAB Cc1nc(CNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)no1 74610026 MFAQWVHUQOODGU-WCQYABFASA-N 288.307 0.836 0 40 CCAB CNC(=O)CN1CCN(C(=O)C(C)=C(C)C)CC1 75106705 HFGBLZGNXLIYKZ-UHFFFAOYSA-N 253.346 0.233 0 40 CCAB COCCNC(=O)[C@H](C)Oc1ccc(-n2cnnn2)cc1 28575612 RGUUKRLHTOGSGM-JTQLQIEISA-N 291.311 0.192 0 40 CCAB COC[C@H]1CCN(C)C2(C1)CN(C(=O)c1cnccn1)C2 306134528 NQGBRZLRLVOXEE-LBPRGKRZSA-N 290.367 0.659 0 40 CCAB O=C(O)COc1ccc(/C=C2/NC(=O)NC2=O)cc1 35569153 DZRMNJAWCUFJFX-WEVVVXLNSA-N 262.221 0.330 0 40 CCAB Cc1nccc(N2CCC[C@@H]2CCNS(C)(=O)=O)n1 72369093 MOWPDVPLQFYONY-LLVKDONJSA-N 284.385 0.693 0 40 CCAB CN1C(=O)CO[C@@H](C(=O)O)[C@@H]1c1ccc(F)cc1 70274505 NZXXCMDAIUIOTE-WDEREUQCSA-N 253.229 0.809 0 40 CCAB CC(C)(C)OC(=O)C(C(N)=O)=C1SC(C(=O)O)S1 218261149 DSQNMMSQWHSMPW-UHFFFAOYSA-N 291.350 0.916 0 40 CCAB CNC(=O)N1CCN(CCN2[C@@H](C)CC[C@H]2C)CC1 89922783 SZNJAGRKIQRWKP-BETUJISGSA-N 268.405 0.816 0 40 CCAB Cc1cc2n(CCNC(=O)c3cn(C)nn3)ccn2n1 225579086 LDOQGATZZOMIFX-UHFFFAOYSA-N 273.300 0.003 0 40 CCAB COC[C@@H](C)NC(=O)c1cc(N2CCOCC2)on1 224081680 KLHUMLNRIQVSKZ-SECBINFHSA-N 269.301 0.276 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](C(=O)O)C1 96029357 CEWHNBGJGPXFED-RNFRBKRXSA-N 259.258 0.639 0 40 CCAB O=C(O)CN1Cc2[nH]nc(COc3ccccn3)c2C1 96260242 NSCXKUSUSHEHSU-UHFFFAOYSA-N 274.280 0.784 0 40 CCAB CC1=C2C[C@@H]3[C@@](C)(O)CC[C@]3(O)[C@](C)(O)C=C2OC1=O 96923234 HPNXJLIPUVXDNH-FAAHXZRKSA-N 280.320 0.790 0 40 CCAB biogenic,in-vitro O=C(O)Cn1ncn2nc(-c3ccncc3)cc2c1=O 96516553 QHFSYTMAOKVJIX-UHFFFAOYSA-N 271.236 0.038 0 40 CCAB COC[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O 242548215 LDGJLRPBPJMXAJ-TUAOUCFPSA-N 255.339 0.541 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC[C@H](c3cnco3)C2)c1 257230267 GBNINIYBSVLDJY-JTQLQIEISA-N 296.352 0.976 0 40 CCAB Oc1cc(C[C@@H]2COCCN(c3cnccn3)C2)ncn1 257302556 SDJCLIPHRQSPLB-NSHDSACASA-N 287.323 0.668 0 40 CCAB Cc1ccccc1CC(=O)N1CCN(C)C[C@@H](C(N)=O)C1 257299520 RQKJDLUNGHXOGA-CQSZACIVSA-N 289.379 0.413 0 40 CCAB CO[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC1=O 255188026 IISHSLYEFMDEEH-GFCCVEGCSA-N 269.322 0.583 0 40 CCAB O=C(NC[C@]1(O)CCOc2ccccc21)C(=O)NC1CC1 85470337 DOWAVFYDZRPROX-OAHLLOKOSA-N 290.319 0.052 0 40 CCAB CCOCCCNC(=O)C(=O)NCCc1ccccn1 298116036 RNKSGWRVSKBIOD-UHFFFAOYSA-N 279.340 0.283 0 40 CCAB COc1cccc([C@@H](CNC(=O)C(=O)NC2CC2)OC)c1 96390408 RYLZJTXEQVRCEE-CYBMUJFWSA-N 292.335 0.778 0 40 CCAB COCc1cccc(CN2CC[C@@H](NS(C)(=O)=O)C2)c1 95432391 UWKXVFYINSZTTQ-CQSZACIVSA-N 298.408 0.957 0 40 CCAB Cc1nccc(O[C@H]2CCCN(S(C)(=O)=O)C2)n1 575604763 FEICYBYCBVPYMA-JTQLQIEISA-N 271.342 0.588 0 40 CCAB CCOP(=O)(OCC)[C@@H](NC=O)C(=O)N(C)C 5462863 IGPMAPSDGBSZBI-MRVPVSSYSA-N 266.234 0.413 0 40 CCAB CC(=O)N1C[C@H](CC(N)=O)[C@H](OC(=O)c2ccccc2)C1 643587943 QVKYNHVPZIOQDJ-QWHCGFSZSA-N 290.319 0.566 0 40 CCAB CC1=Nn2c(nnc2[C@@H]2CCCO2)S[C@@H]1C(=O)O 11729771 ALPNZPLVNDAQPP-BQBZGAKWSA-N 268.298 0.913 0 40 CCAB C[C@H](O)C[C@@H]1COCCN1C(=O)c1cscn1 152437084 ZOCCSKIADLPRBU-DTWKUNHWSA-N 256.327 0.755 0 40 CCAB Cc1ccc(OC[C@]2(O)CCCN(CC(N)=O)C2)cc1C 2037916150 RMWOCHZXZDJCSN-INIZCTEOSA-N 292.379 0.994 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1cn(CC2CCC2)nn1 1850278498 UQKZIWJTTPKUMJ-NSHDSACASA-N 264.329 0.987 0 40 CCAB CN1CC[C@@H](N2CCC[C@H](NC(=O)C3CC3)C2)C1=O 1006518869 DHKIQRCSALSPCG-NWDGAFQWSA-N 265.357 0.208 0 40 CCAB C[C@H](CNC(=O)c1cc(C2CC2)[nH]n1)N1CCOCC1 40087338 HQSAEOYBVALVPC-SNVBAGLBSA-N 278.356 0.738 0 40 CCAB Cc1ccccc1-c1cn(C)c2nc(=O)n(C)c(=O)c-2n1 7720135 QYWDCTIWGIJQQD-UHFFFAOYSA-N 282.303 0.954 0 40 CCAB Cc1cc(CC(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)n[nH]1 101841349 SMUWEVCFIUBDQB-WRZDFSGXSA-N 263.341 0.784 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2CCC[C@H]2O)cc1 6214370 WCDMBXBULOOAET-NWDGAFQWSA-N 298.364 0.896 0 40 CCAB O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5 586000 XGVJWXAYKUHDOO-CAPXZKIUSA-N 287.315 0.749 0 40 CCAB biogenic,in-vitro CCn1nc(C)c2c1cnn2CCNS(=O)(=O)CC 57279733 KSZLPSDJDYBITI-UHFFFAOYSA-N 285.373 0.500 0 40 CCAB COCCNC(=S)N1CCN(c2ncccn2)CC1 3263989 QVUIGFXCOYCJMN-UHFFFAOYSA-N 281.385 0.120 0 40 CCAB Cc1cc(C(=O)N2CCN(c3cnccn3)CC2)on1 44896644 QTRDQXYMBKEDSK-UHFFFAOYSA-N 273.296 0.735 0 40 CCAB C[C@@H]1CN(C(=O)c2ccccc2S(C)(=O)=O)CCO1 44896626 XXUKMHKSOOUQHU-SNVBAGLBSA-N 283.349 0.951 0 40 CCAB COc1ccc(OC)c([C@@H](O)CN2CCNC(=O)C2)c1 69157767 LKBJWXVDQITYBK-LBPRGKRZSA-N 280.324 0.169 0 40 CCAB COC(=O)Cc1cc(O)n2nc(C(F)(F)F)nc2n1 8686331 SRCSJHGEIGIYID-UHFFFAOYSA-N 276.174 0.564 0 40 CCAB Cc1nc(C)n(C[C@H]2CCCN2CCS(C)(=O)=O)n1 69456754 JORORUKYXFLLIP-GFCCVEGCSA-N 286.401 0.404 0 40 CCAB COC(=O)CCNC(=O)c1nn(C)c(=O)c2ccccc12 24854979 KWZGCVBNKIWGOO-UHFFFAOYSA-N 289.291 0.226 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1ccc2c(c1)OCO2 5474618 LTLPVTFAWODPRS-UHFFFAOYSA-N 292.247 0.124 0 40 CCAB OC1(CN2CCO[C@H](Cn3cncn3)C2)CCCCC1 69951163 CXLXDGQPKDNLEU-ZDUSSCGKSA-N 280.372 0.674 0 40 CCAB CC(C)(O)CN1CCN(C(=O)COCC(F)(F)F)CC1 69951372 QGQVQHKOXVPELI-UHFFFAOYSA-N 298.305 0.480 0 40 CCAB CNC[C@H]1CCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 71144739 IYNBIOYARZDQQM-SNVBAGLBSA-N 272.374 0.257 0 40 CCAB COCc1n[nH]c(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)n1 71286893 RZGLBRJXPNFECB-RQJHMYQMSA-N 268.273 0.246 0 40 CCAB COc1ccc(NC(=O)Cn2cnnn2)cc1Cl 9255133 JTFXHMXTRDRTKT-UHFFFAOYSA-N 267.676 0.974 0 40 CCAB CN(C)c1cnccc1NC(=O)C[C@H]1CCS(=O)(=O)C1 96013636 RPPLJJQOVQMSTH-SNVBAGLBSA-N 297.380 0.911 0 40 CCAB Cc1nc([C@H]2CCCN2CCNS(C)(=O)=O)no1 75607037 VMVVYZAVOBWTHK-SECBINFHSA-N 274.346 0.064 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@H]1CC(=O)N(C2CC2)C1 71881327 CUBQGVDMILAOJT-QMMMGPOBSA-N 268.313 0.065 0 40 CCAB COC(=O)C[C@@H]1C(=O)NC(=O)N1Cc1ccccc1 19941796 VQWRDPBJDYIGLK-SNVBAGLBSA-N 262.265 0.670 0 40 CCAB CC(C)NC(=O)NC[C@H](C)CN1CCN(C)CC1 71920291 UODJTIGDRTUHOZ-LBPRGKRZSA-N 256.394 0.578 0 40 CCAB CCN(C(=O)c1cccc2ccnn12)[C@H]1COC[C@@H]1O 72129793 GLXXEJBNHVGFQP-STQMWFEESA-N 275.308 0.556 0 40 CCAB CNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O 217713467 JZZBIRXPUVKSAQ-UHFFFAOYSA-N 288.325 0.087 0 40 CCAB Nc1nncn1C(=O)c1occc1Br 38830349 WTSIFHICJCGJNC-UHFFFAOYSA-N 257.047 0.904 0 40 CCAB COCCCNC(=O)[C@H]1CCC(=O)N1Cc1ccco1 72239617 YHNNABIZZKFYAZ-GFCCVEGCSA-N 280.324 0.923 0 40 CCAB Cn1nc(I)c2cncnc21 225813702 AIOBPNSEERHGOU-UHFFFAOYSA-N 260.038 0.968 0 40 CCAB Cn1nnn(-c2ccc(NC(=O)c3ccco3)cc2)c1=O 75163117 DSWULONMQHMHAV-UHFFFAOYSA-N 285.263 0.811 0 40 CCAB CCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCCO 222747631 YMTBAECYQGVRKH-GFCCVEGCSA-N 278.352 0.922 0 40 CCAB CNC(=O)[C@]1(C)CC(c2cnc(NC(C)C)nc2)=NO1 226084423 NKOBGUGXKAYALX-ZDUSSCGKSA-N 277.328 0.926 0 40 CCAB COC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](C(=O)OC)(C1)C3=O)C2=O 195528816 AGCGBVXRBQTMPO-WKYFLPQNSA-N 280.276 0.277 0 40 CCAB CCN1CCC2(CCN(C(=O)c3cnccn3)CC2)C1=O 96046750 TYBPZZPAPXWCPS-UHFFFAOYSA-N 288.351 0.951 0 40 CCAB COC(=O)C[C@@H](c1c(O)n[nH]c1C)c1ccc[nH]c1=O 95474373 FTFNLLLMDHUJHN-SECBINFHSA-N 277.280 0.807 0 40 CCAB O=C1CO[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@H]2N1 96081548 QZVMJXFMJHJOMB-RNFRBKRXSA-N 288.229 0.199 0 40 CCAB O=C(C[C@H]1COC2(CCNCC2)C1)N1CCOCC1 96157303 FOPDVZPGGRKKBY-GFCCVEGCSA-N 268.357 0.394 0 40 CCAB CO[C@@H]1CN(CC(=O)N2CCCC2)Cc2ccnn2C1 247839133 KHCWXKOHHMWZRU-CYBMUJFWSA-N 278.356 0.336 0 40 CCAB Cc1nc(O)cc([C@@H]2COCCN2C(=O)c2cnco2)n1 257254781 KEQOTXDOIQRJET-JTQLQIEISA-N 290.279 0.692 0 40 CCAB CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc(F)cc(F)c1 257294223 QTCMKSZLVVULAB-NEPJUHHUSA-N 297.305 0.371 0 40 CCAB Cc1nccc(O[C@@H]2CCN(C(=O)c3ncccn3)C2)n1 585147460 QBRJEVHFJHDJBN-LLVKDONJSA-N 285.307 0.869 0 40 CCAB Cc1cc(CN(C)C(=O)[C@@H](C)S(C)(=O)=O)no1 47866780 AABLMKRFDCGQNO-MRVPVSSYSA-N 260.315 0.375 0 40 CCAB CN(C(=O)c1ccc(S(=O)(=O)NC2CC2)o1)C1CC1 49249190 VJDWRECBLVDMIZ-UHFFFAOYSA-N 284.337 0.955 0 40 CCAB C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)C(=O)Nc1ccccc1 56017865 PEOZHDLPRYSAAY-WDEREUQCSA-N 289.335 0.738 0 40 CCAB NC(=O)c1cn(-c2ncc(Br)cn2)cn1 78806048 MQESMETXZVUDPN-UHFFFAOYSA-N 268.074 0.524 0 40 CCAB O=C(Nc1cnn([C@H]2CCOC2)c1)[C@H]1CCOC1 96123201 JRXKDQPLFTZJOT-ONGXEEELSA-N 251.286 0.820 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)COc2ccccc2)C1 96364906 NFUYQIVGOIYABL-GFCCVEGCSA-N 283.349 0.711 0 40 CCAB Cc1cnc(N2CCC(N(C)S(C)(=O)=O)CC2)nc1 270329784 WYBFCSUBVMYGIY-UHFFFAOYSA-N 284.385 0.645 0 40 CCAB Cc1nc(CN2CCCN(S(=O)(=O)C3CC3)CC2)co1 660489577 PQRXVXYGDFAHEX-UHFFFAOYSA-N 299.396 0.983 0 40 CCAB CCCNC(=O)c1c(O)n2ccc(C)cc2nc1=O 164573655 CUVMQMKTRFRKNG-UHFFFAOYSA-N 261.281 0.848 0 40 CCAB CCC(CC)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 8581198 VVSQVOPTVRQOHP-UHFFFAOYSA-N 250.302 0.864 0 40 CCAB Cn1cnc2c(N3CC[C@@H](N4CCOC4=O)C3)ncnc21 853808173 FBJUGPASEOUGDR-SECBINFHSA-N 288.311 0.394 0 40 CCAB COc1ccc(COC[C@H](O)CN2CCNC(=O)C2)cc1 40459119 GIHGXKKFVBAMCL-CYBMUJFWSA-N 294.351 0.005 0 40 CCAB CCCNC(=O)N1CCN(c2cccnc2)C(=O)C1 1775967193 FNXMKCCZUUBMAG-UHFFFAOYSA-N 262.313 0.850 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@@H](c1ccco1)N(C)C 23106518 HCYMQGUZJSFPPA-JTQLQIEISA-N 267.329 0.523 0 40 CCAB CC(C)n1cc(C(=O)NCCN(C)C)c2n[nH]c(=O)c-2c1 44213567 IVBNYZNTKGYCSI-UHFFFAOYSA-N 291.355 0.549 0 40 CCAB O=C(c1cc(C2CC2)on1)N1CC(Nc2cccnn2)C1 585148731 ARCPYUVFMFJFNQ-UHFFFAOYSA-N 285.307 1.279 0 40 CCAB COC(=O)NCCc1ccc(S(=O)(=O)N(C)C)cc1 104529524 XCKRJVMTCKSENB-UHFFFAOYSA-N 286.353 0.835 0 40 CCAB COC[C@H](C)NC(=O)CCNC(=O)c1ccco1 40459896 PMOHQJFWLHRWTB-VIFPVBQESA-N 254.286 0.551 0 40 CCAB Cn1cc(CCCN2CCN(c3ncccn3)CC2)cn1 20500563 ZKMCNOHICCANTG-UHFFFAOYSA-N 286.383 0.965 0 40 CCAB COc1ccc(CCNC(=S)N2CCNC(=O)C2)cc1 16314736 POHXKAAFWGHGPC-UHFFFAOYSA-N 293.392 0.544 0 40 CCAB O=C1CN(CC(=O)Nc2ccccc2Cl)CCN1 2650471 GWTIYYJCFBODDA-UHFFFAOYSA-N 267.716 0.710 0 40 CCAB COc1ccc(CNC(=O)[C@@H](C)n2cncn2)cn1 32796555 BIZQPOODXMVRSC-SECBINFHSA-N 261.285 0.559 0 40 CCAB CCNC(=O)NC(=O)COC(=O)C1CCCCC1 6376855 SLANQHKJNPTNSM-UHFFFAOYSA-N 256.302 0.956 0 40 CCAB COCCNC(=O)c1ccccc1N(C)S(C)(=O)=O 8091331 XNQKWFNUZWOFHT-UHFFFAOYSA-N 286.353 0.459 0 40 CCAB Cn1c(=O)c2c(c3ccccc31)O[C@@](C)(CO)[C@@H](O)C2 487646 UTACRIJPENVRBM-WFASDCNBSA-N 275.304 0.585 0 40 CCAB biogenic CNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCOC2)cc1 41370949 MGNILXITLYQJBS-SNVBAGLBSA-N 298.364 0.361 0 40 CCAB CN1CCN(c2nc(-c3ccco3)cc(=O)[nH]2)CC1 9225282 VFZGPNVYQJZHSD-UHFFFAOYSA-N 260.297 0.782 0 40 CCAB COC(=O)c1[nH]c2cc(OC)ccc2c1-n1cnnn1 12371441 FIQMQAPJFCLTIJ-UHFFFAOYSA-N 273.252 0.939 0 40 CCAB CCNS(=O)(=O)c1ccc(C)c(C(=O)NOCC)c1 22875194 ZOFPVMLIDOUMPJ-UHFFFAOYSA-N 286.353 0.975 0 40 CCAB CCOC(=O)C1=NN[C@@H](C(=O)c2ccc(OC)cc2)C1=O 100921463 SFVBBNDQWVGMFB-JTQLQIEISA-N 290.275 0.338 0 40 CCAB O=C(NC1=NCCS1)c1n[nH]c(=O)c2ccccc12 23027954 KVZVCHWAWRNSCU-UHFFFAOYSA-N 274.305 0.756 0 40 CCAB CC(C)(C)OC(=O)C(ON)(C(=O)O)C(=O)OC(C)(C)C 118784119 DPLACVHKGFYXNJ-UHFFFAOYSA-N 291.300 0.384 0 40 CCAB O=C(O)c1cccc(CNC(=O)[C@H]2COCCO2)c1 37716586 ALDZDHQBXANQAN-LLVKDONJSA-N 265.265 0.416 0 40 CCAB CCC(CC)NC(=O)c1cc(S(=O)(=O)NC)cn1C 44890700 SXNLWFCZMCLEIN-UHFFFAOYSA-N 287.385 0.852 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)nc1 3316392 YCXLAXLGFXEPIC-UHFFFAOYSA-N 284.699 0.751 0 40 CCAB O=C(CCCn1cccn1)N[C@H]1CCc2nccn2C1 65552893 CMGYIVPXYBDKBO-LBPRGKRZSA-N 273.340 0.991 0 40 CCAB CN1CC(=O)N=C1Nc1ccc(N2CCCC2)nc1 65563808 ZGFOQOFHCBOVOU-UHFFFAOYSA-N 259.313 0.922 0 40 CCAB Cc1cnn(C[C@H](C)NCCCS(=O)(=O)N(C)C)c1 69520672 GQPCIWYHUPCUCA-LBPRGKRZSA-N 288.417 0.451 0 40 CCAB CS(=O)(=O)N1CCC(C(=O)Nc2ccccn2)CC1 23746415 NOLFYYUCKNUSJK-UHFFFAOYSA-N 283.353 0.692 0 40 CCAB CCOC(=O)c1nnc2c(C(=O)OCC)cnn2c1N 18190097 ZTANXDMBOGSQQH-UHFFFAOYSA-N 279.256 0.060 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c(C)c1 90262814 IFXVUJDHUDTVQK-VIFPVBQESA-N 273.310 0.027 0 40 CCAB COc1cc(CNCCC(=O)O)ccc1OCCO 62718096 AQEDPYPAGDWDTR-UHFFFAOYSA-N 269.297 0.631 0 40 CCAB Cc1cccc(OC[C@@H](O)CN2CCN(CCO)CC2)c1 22030836 PWVHWUXFIOORMZ-HNNXBMFYSA-N 294.395 0.345 0 40 CCAB Cc1cc(NC(=O)N[C@@H]2CCCNC2=O)n(C)n1 95393308 XELDNHBHIBOYRU-MRVPVSSYSA-N 251.290 0.129 0 40 CCAB Oc1ccc(N2CCN(CCc3ccncc3)CC2)nn1 95395092 CGPFJCBUSCWLTC-UHFFFAOYSA-N 285.351 0.942 0 40 CCAB Cn1ncnc1NC(=O)N[C@H]1CCCC[C@H]1CO 95977109 VKUZOJBKNGNRCO-IUCAKERBSA-N 253.306 0.488 0 40 CCAB CC(=O)NS(=O)(=O)N1CCOc2ccccc21 95958224 OSOZCEBZZSMDMW-UHFFFAOYSA-N 256.283 0.266 0 40 CCAB CNC(=O)CN(C)c1cncc(OCC(C)C)n1 89856415 BAFZDPCZTIZDFC-UHFFFAOYSA-N 252.318 0.694 0 40 CCAB CC[C@H](CO)NCc1cnc(N2CCCC2)nc1 62717797 BNDCZBVTCBZVSU-GFCCVEGCSA-N 250.346 0.937 0 40 CCAB COCCNC(=O)C(=O)NCCCCc1ccccc1 408707880 SFGRKASADUNBAH-UHFFFAOYSA-N 278.352 0.888 0 40 CCAB COc1cc(C(=O)NC[C@H](C)O)cc(OC)c1OC 32116332 BXDPHJNFSRFUPM-QMMMGPOBSA-N 269.297 0.823 0 40 CCAB O=C(O)c1cnc(NCCCn2ccnc2)[nH]c1=O 217673227 FWUZOMKNPSXREZ-UHFFFAOYSA-N 263.257 0.167 0 40 CCAB CSc1nccnc1CNC(=O)[C@@H](N)C(C)C 79435733 SATABWBJTHIRPB-VIFPVBQESA-N 254.359 0.798 0 40 CCAB CN1CCC[C@](C)(c2[nH]ncc2S(C)(=O)=O)C1 72388695 LVMJHBNTHJLFEV-NSHDSACASA-N 257.359 0.797 0 40 CCAB CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1SC 217360554 WSOXUCRZIWSQLU-RQJHMYQMSA-N 253.345 0.261 0 40 CCAB Cc1cc(C(=O)NCC(=O)NCc2cccnc2)n(C)n1 40757508 IWICNMONNMHYCU-UHFFFAOYSA-N 287.323 0.170 0 40 CCAB Nc1nccnc1C(=O)N[C@@H]1COc2ccccc2C1 45847437 VUMDPSNXPYSBBP-JTQLQIEISA-N 270.292 0.792 0 40 CCAB COC(=O)CNC(=O)[C@@]1(C)Oc2ccc(C)cc2NC1=O 40808697 KRFUXYKOYRJCOS-CQSZACIVSA-N 292.291 0.374 0 40 CCAB COC(=O)[C@H]1C[C@H](O)CN1Cc1ccc(C)nc1C 225577300 XAZURIMXDGEBAQ-QWHCGFSZSA-N 264.325 0.807 0 40 CCAB COCC(=O)N[C@@H]1C[C@@H](C)N(c2ccccc2)C1=O 96425972 HNJSQXXLLLQZDV-ZYHUDNBSSA-N 262.309 0.943 0 40 CCAB COCC(=O)N1CCc2ncnc([C@H]3CCOC3)c2CC1 96058684 DRSNQKFZGBOSCU-NSHDSACASA-N 291.351 0.554 0 40 CCAB CNC(=O)N1CC2CN(C(=O)NC)CC(C1)C2(F)F 96261722 QJWRSBJDLPGINO-UHFFFAOYSA-N 276.287 0.164 0 40 CCAB CCOc1ncnc2c1CCN(C(=O)COC)CC2 96058774 BXASDANERNFMJI-UHFFFAOYSA-N 265.313 0.449 0 40 CCAB C[C@@H]1CN(C(=O)c2ccccn2)C[C@]12CCNC2=O 96201627 WVCWQMDSORLBNN-QMTHXVAHSA-N 259.309 0.680 0 40 CCAB O=C(CO)N1CC[C@]2(CC(=O)N(c3cccc(F)c3)C2)C1 96077947 DIUBFRHGUFQTPV-HNNXBMFYSA-N 292.310 0.773 0 40 CCAB O=S(=O)(NC[C@H]1CNCc2ccnn21)c1ccccc1 247301644 FETVRLAOJQWJEH-GFCCVEGCSA-N 292.364 0.506 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cccc(OCCN)c2)[C@H]1O 257242227 IBPCYXWLSAFCJI-MGPQQGTHSA-N 294.351 0.292 0 40 CCAB CC(=O)N1CCN(CC(=O)O)C[C@H]1c1ccccc1 257312158 UMSBBEGMRJXAOC-ZDUSSCGKSA-N 262.309 0.976 0 40 CCAB CNC[C@]1(O)CCN(c2ccnc3cccnc23)C1 257247746 JAHGDXZDKQDHRY-CQSZACIVSA-N 258.325 0.790 0 40 CCAB O=C(O)CCNc1cc(S(=O)(=O)N2CCCC2)ccn1 263458364 BFBLTQMQGATHHM-UHFFFAOYSA-N 299.352 0.753 0 40 CCAB COc1ccc(NC(=O)[C@@]23C[C@H]2CN(C)S3(=O)=O)cc1 260840310 UNIRAFYQAFEOTD-TVQRCGJNSA-N 296.348 0.668 0 40 CCAB CNC(=O)[C@@H]1COC2(CN(C(C)C)C2)CN1CC1CC1 585109207 CWGKWGREUNTIRP-ZDUSSCGKSA-N 281.400 0.306 0 40 CCAB CN(C)CCCNC(=O)c1nn(CC(F)(F)F)cc1N 685936360 SQEJDFWJRJCCRA-UHFFFAOYSA-N 293.293 0.709 0 40 CCAB COc1ccccc1CC(C)(C)NC(=O)Cn1cnnn1 71847667 OELQMRTUFMGFRR-UHFFFAOYSA-N 289.339 0.819 0 40 CCAB COCCN1CCC[C@H]1CNC(=O)c1cc(C)no1 69516014 CELKASGCWHZQEC-NSHDSACASA-N 267.329 0.824 0 40 CCAB CS(=O)(=O)N[C@@H]1CCN(c2ccccc2F)C1=O 71900692 UQNSPAOFPIYBIB-SECBINFHSA-N 272.301 0.480 0 40 CCAB CCOCC(=O)N1CCC(Oc2cccnn2)CC1 96119328 ZLAIOYLOUOCFDT-UHFFFAOYSA-N 265.313 0.883 0 40 CCAB CCN1CC[C@H](N(C)CCn2cncn2)[C@H](C)C1 79462586 VINIXQAKHNTVQY-OLZOCXBDSA-N 251.378 0.940 0 40 CCAB CC(C)[C@H](Cn1nccn1)NC(=O)C1CCOCC1 238868132 MGDAFBDILVWDLD-LBPRGKRZSA-N 266.345 0.846 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(F)c(Cl)c1 8985538 KYMUCHCVMQDMTK-UHFFFAOYSA-N 297.673 0.968 0 40 CCAB CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 5758939 RKFXNMKKAANUSI-LLVKDONJSA-N 261.281 0.670 0 40 CCAB COC(=O)c1nnn2c3ccccc3c(=O)n(C)c12 1888975896 YPGFCDPVJKAEPC-UHFFFAOYSA-N 258.237 0.368 0 40 CCAB Cc1cc2c(N3CC(n4nccn4)C3)nccn2n1 1889136154 IDSHAWMLIMVPEO-UHFFFAOYSA-N 255.285 0.691 0 40 CCAB O=C(Cn1cnc2ccccc21)N[C@H]1CCS(=O)(=O)C1 14737616 MYBYFXMUTRURDD-JTQLQIEISA-N 293.348 0.340 0 40 CCAB CNC(=O)NC(=O)CCN1CCc2ccccc2C1 29922394 DLFULEGQTDCVDJ-UHFFFAOYSA-N 261.325 0.890 0 40 CCAB O=C(Nc1ncnc2[nH]cnc12)c1cc(O)ncn1 240068122 SIYKUXPYNZYULQ-UHFFFAOYSA-N 257.213 0.101 0 40 CCAB CCCC[C@H](C(N)=O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100088944 WTSQKRDNWNFDJU-HHHUOAJASA-N 276.336 0.838 0 40 CCAB COC[C@@H](C)CN(C)C(=O)C[C@H]1CSCCN1 195544119 CKBCHXMILQWKFT-QWRGUYRKSA-N 260.403 0.822 0 40 CCAB NC(=O)c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2 2055713476 UJAIFAQLCLIQFZ-SECBINFHSA-N 262.313 0.167 0 40 CCAB COC[C@](C)(CNS(=O)(=O)c1cccnc1)OC 618255596 TVOHLVXBBBPAPZ-NSHDSACASA-N 274.342 0.411 0 40 CCAB O=C1C[C@@H]([C@H]2CCCC=C2N2CCOCC2)C(=O)N1 101130421 IELXDOREBXQRSK-MNOVXSKESA-N 264.325 0.665 0 40 CCAB COC(=O)c1ccccc1S(=O)(=O)C1CCNCC1 154174 YRDFALMPBCGIBI-UHFFFAOYSA-N 283.349 0.999 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N(Cc1ccco1)C1CC1 29270044 BLOULJNMGFVRTB-UHFFFAOYSA-N 289.291 0.321 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)c2ccco2)C1 29207928 GMGQGLKOPCGPHB-VIFPVBQESA-N 272.326 0.433 0 40 CCAB O=C(C1CCC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 69413875 YYVBOFJTYGPZII-NSHDSACASA-N 257.355 0.965 0 40 CCAB COC(=O)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1 4146955 CWGFYGRDBKQLLT-ZJUUUORDSA-N 262.265 0.444 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2 6261950 ZIXZUJGRFYPACJ-XXUISHGZSA-N 279.292 0.032 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NC(C)(C)C)C[C@H](C)O1 21821955 CVNFYSWSJSAOET-UWVGGRQHSA-N 271.361 0.720 0 40 CCAB CN1C(=O)N(CC(=O)NC2CC2)C(=O)C12CCCCC2 21873241 UMRFAMATAJCLJG-UHFFFAOYSA-N 279.340 0.862 0 40 CCAB CC(N[C@H](C)c1ccccc1)=C1C(=O)NC(=O)NC1=O 101034908 SZXCPAFMPIIZQF-MRVPVSSYSA-N 273.292 0.977 0 40 CCAB NC(=O)c1cc(CCO)c(C(F)(F)F)[nH]c1=O 22171411 XYBWJTDIJLKHFE-UHFFFAOYSA-N 250.176 0.027 0 40 CCAB Cc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1 100175069 BMZYEQKNCJNHEB-WFGGJUAMSA-N 285.299 0.800 0 40 CCAB COCCN1CC[C@@]2(CCCN(C(=O)COC)CC2)C1=O 108529279 QSQOAVCVTMVPDG-HNNXBMFYSA-N 298.383 0.510 0 40 CCAB Cc1ccoc1C(=O)N1CCN(CC(=O)NC2CC2)CC1 22695107 DFHFBZATIFLNFA-UHFFFAOYSA-N 291.351 0.624 0 40 CCAB CSCC[C@H](Nc1ncnc2nc[nH]c12)C(=O)O 1668893 UGFXVFBUWNUQKH-LURJTMIESA-N 267.314 0.971 0 40 CCAB biogenic CCN1C[C@H](C)[C@H](NS(=O)(=O)N2CCCC2)C1 76058419 KOTXHQUPBUQKAQ-WDEREUQCSA-N 261.391 0.257 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)COC3CCCC3)CCO2)n1 76045717 ANLZXOIIWZBXQB-LBPRGKRZSA-N 294.355 0.972 0 40 CCAB CS(=O)(=O)N1C[C@H]2C[C@]2(NC(=O)c2ccco2)C1 106687167 KGIQZECTFZOBNS-KCJUWKMLSA-N 270.310 0.043 0 40 CCAB O=C(NCc1ccnc(-n2cccn2)c1)c1ccc[nH]c1=O 36394373 RBYDXRXTPMADCU-UHFFFAOYSA-N 295.302 0.886 0 40 CCAB Cn1cc(C(=O)O)c(S(=O)(=O)N2CCCCC2)n1 65240390 XQTNNCVBHVJIQV-UHFFFAOYSA-N 273.314 0.293 0 40 CCAB CN(CC(=O)Nc1ccc(F)c(F)c1)CC(=O)N(C)C 7607803 PSWPDMSBDMXJIB-UHFFFAOYSA-N 285.294 0.923 0 40 CCAB Cc1cc(C)n2nc(CC(=O)N3CCOCC3)nc2n1 8336623 XDWMAKQEZDOQPS-UHFFFAOYSA-N 275.312 0.142 0 40 CCAB Cn1cnc(S(=O)(=O)N2CC[C@@]3(CCOC3)C2)c1 96462484 UAXRBECCUUYOLO-LLVKDONJSA-N 271.342 0.221 0 40 CCAB O=C(NCc1cccnc1)C(=O)Nc1ccncc1 9858949 RDFAPMYZJDTMAB-UHFFFAOYSA-N 256.265 0.732 0 40 CCAB O=C(O)c1ccc(CNC(=O)[C@H]2COCCO2)o1 94554250 DNVLQCCFUWUSDD-SECBINFHSA-N 255.226 0.009 0 40 CCAB CC(C)CNC(=O)[C@H](C)N1CCN(C[C@@H]2CCOC2)CC1 84544289 ASIVYRRXNYXOHD-GJZGRUSLSA-N 297.443 0.801 0 40 CCAB O=C1CC[C@@H](NC(=O)Cc2noc3ccccc23)C(=O)N1 89755397 SAEHJJORMXEGCU-SECBINFHSA-N 287.275 0.292 0 40 CCAB C[C@@H]1CCCN(C[C@@H](O)CN2CCCNCC2)C1 216347687 ZXIHTBNZNMQKRU-KGLIPLIRSA-N 255.406 0.375 0 40 CCAB CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1SC 217360625 WSOXUCRZIWSQLU-BQBZGAKWSA-N 253.345 0.261 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)Cc2ccccc2)CCO1 72379477 QHWYCCXCEHWGON-GFCCVEGCSA-N 262.309 0.203 0 40 CCAB O=C(c1ccccn1)N1CCN(CCn2cccn2)CC1 62153738 YNMNVWGLEKLSCI-UHFFFAOYSA-N 285.351 0.736 0 40 CCAB CN(C)C(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 72237915 NATWDGSXKPZMBV-CHWSQXEVSA-N 262.309 0.673 0 40 CCAB Cc1cc(N2CCOCC2)nc(CNC(=O)C(C)C)n1 224175447 IVOIEBFNXUUXBE-UHFFFAOYSA-N 278.356 0.894 0 40 CCAB NC(=O)C[C@@H](NCC(F)(F)F)C1CCOCC1 96502729 JEHVAETZTNECIN-MRVPVSSYSA-N 254.252 0.809 0 40 CCAB CCc1nnc2n1C[C@@H](NC(=O)c1ncoc1C)CC2 97198682 QXIYBTUQDRILTF-VIFPVBQESA-N 275.312 0.882 0 40 CCAB COC(=O)c1ccc(CSc2n[nH]c(=O)n2C)o1 48441562 QDXMJAQZDLYPTJ-UHFFFAOYSA-N 269.282 0.780 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2ccncn2)C[C@@H]2CCCO[C@@H]21 97953431 MDBQLFTWHDVCKN-YUTCNCBUSA-N 290.367 0.658 0 40 CCAB CCc1nn(C)cc1C(=O)N1CCCC[C@@H]1CO 95985667 NNHRXPIURDBXRD-SNVBAGLBSA-N 251.330 0.970 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 257224859 FDSLSJCVGAUHTG-ZIAGYGMSSA-N 292.383 0.237 0 40 CCAB CC(=O)NCc1cnc(C)nc1[C@H]1CCCN1CC(=O)O 257207997 BKFUNLGPXLQTAG-GFCCVEGCSA-N 292.339 0.643 0 40 CCAB Cc1ncnc2c1CCN(C(=O)C1CC(O)C1)CC2 585110526 BUHBVFMVSGFSRD-UHFFFAOYSA-N 261.325 0.483 0 40 CCAB O=C(Cc1cccc(F)c1)N[C@H]1CCCNC1=O 49497854 INKQOAAVNAECDQ-NSHDSACASA-N 250.273 0.763 0 40 CCAB O=C1CCN(C(=S)NCc2cccs2)CCN1 54302149 XNQURUIOOGBBQA-UHFFFAOYSA-N 269.395 0.945 0 40 CCAB CC(C)(C)NC(=O)NCC(=O)NCC(F)(F)F 95411168 LNSXIQMRYZIZQI-UHFFFAOYSA-N 255.240 0.763 0 40 CCAB C[C@H]1C[C@H](NC2CCN(CC(N)=O)CC2)CN1C1CC1 95967228 XWIBKYSKSZGUIF-AAEUAGOBSA-N 280.416 0.151 0 40 CCAB COCC(=O)Nc1ccc(N2C(=O)[C@@H](C)NC2=S)cc1 12986543 QHFAFJBVFSIEBH-MRVPVSSYSA-N 293.348 0.881 0 40 CCAB CCOC(=O)c1sc(N2CCOCC2)nc1N 13363317 OCOCJXUIHLTSOL-UHFFFAOYSA-N 257.315 0.739 0 40 CCAB O=CN1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 13676459 ZBDPDQWYTJBULQ-UHFFFAOYSA-N 286.328 0.430 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 19462718 QLJKAEOXWVZMMB-MXWKQRLJSA-N 290.367 0.808 0 40 CCAB CCN1C[C@@H](C(=O)N2CCC[C@H](CN(C)C)C2)CC1=O 19526885 OEANJVVGOIDQSI-OLZOCXBDSA-N 281.400 0.655 0 40 CCAB Cc1nnc2c(N3CCN(C(=O)C4CC4)CC3)nccn12 244933327 CMHLCOHZYHWJRM-UHFFFAOYSA-N 286.339 0.491 0 40 CCAB Cc1cn2nc(N3CCC(C(N)=O)CC3)sc2n1 28068819 DTJXDPZJSFPQPM-UHFFFAOYSA-N 265.342 0.801 0 40 CCAB CN(CCCOc1ccc(F)cc1)CC(=O)NC(N)=O 30267416 QEJUKVMHRSKDKH-UHFFFAOYSA-N 283.303 0.721 0 40 CCAB Cc1ccc(S(=O)(=O)NCCNC(=O)C2CC2)cc1 25872551 VWHZQGSFSYCEOJ-UHFFFAOYSA-N 282.365 0.800 0 40 CCAB C[C@@H]1C[C@H](O)[C@@H]2C(=O)[C@@H]3[C@H](O)CCC[C@H]3C(=O)[C@H]2C1 2060993465 DBECWZVQGPGPSF-GSQAEYOXSA-N 266.337 0.939 0 40 CCAB Cc1noc(CN2CCN(c3ccncn3)CC2)n1 2087122915 SUYPDJJYKMDKAS-UHFFFAOYSA-N 260.301 0.490 0 40 CCAB Cc1ccnc(N2CCN(Cc3ncnn3C)CC2)n1 2086881815 FRNYMVSOCPNCHO-UHFFFAOYSA-N 273.344 0.236 0 40 CCAB CCOC(=O)NC(=S)/C(C(=O)OCC)=C(/C)N 102258689 OXHHCTICZZKBAA-VOTSOKGWSA-N 260.315 0.856 0 40 CCAB CC(C)OCCN1C(=O)N[C@]2(CCSC2)C1=O 40460720 SDLAIUANCOJKDM-NSHDSACASA-N 258.343 0.839 0 40 CCAB CCOC(=O)[C@@H]1C(=O)C(=O)N(C)[C@H]1c1ccccc1 1870208 KJDJDOWKPSGGBD-QWRGUYRKSA-N 261.277 0.948 0 40 CCAB CCSC(C[C@H](O)[C@H](O)[C@H](O)CO)SCC 4758364 VDHMMJYSSOXQQM-XKSSXDPKSA-N 270.416 0.284 0 40 CCAB O=C(c1c[nH]c2c(F)cccc2c1=O)N1CCNCC1 6088036 CYOAKHYXYPBROJ-UHFFFAOYSA-N 275.283 0.713 0 40 CCAB CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1 7689599 JCTCPMHGWVLGKG-SNVBAGLBSA-N 270.354 0.798 0 40 CCAB C[C@H](NC(=O)CC[C@@H]1NC(=O)NC1=O)[C@H]1C[C@H]2CC[C@H]1C2 104742574 MPQYPNZYQQMICD-NGDQXYMTSA-N 293.367 0.916 0 40 CCAB COCC[C@H](NC(=O)[C@@H]1COc2ccccc2C1)C(=O)O 52784586 ZVFUMALUGCKGKH-RYUDHWBXSA-N 293.319 0.844 0 40 CCAB COc1ccc2c(c1OC)C(=O)O[C@@H]2NNC(N)=S 502568 CIUKGLYENIXRJQ-VIFPVBQESA-N 283.309 0.211 0 40 CCAB CN(CC(N)=O)C(=O)c1ccc(-n2cccn2)cc1 46980187 AJKQHEDJLRCDLE-UHFFFAOYSA-N 258.281 0.430 0 40 CCAB COCCCCNC(=O)c1nc2nc(C)cc(C)n2n1 47199725 RFAYNUZQMPEUIN-UHFFFAOYSA-N 277.328 0.898 0 40 CCAB O=C(Cc1c[nH]c2ccccc12)N[C@@H]1C[C@H](O)[C@@H](CO)C1 107286324 YIULDQHCSIOHLO-XUJVJEKNSA-N 288.347 0.958 0 40 CCAB Cn1cc(C(=O)N2CCC[C@H](c3cc(O)n(C)n3)C2)cn1 100677591 ZETWPVVHMUWBKL-JTQLQIEISA-N 289.339 0.879 0 40 CCAB Cc1cnc(C(=O)NCCC(=O)N2CCCC2)cn1 22692143 DOGDISPSXKVVLY-UHFFFAOYSA-N 262.313 0.527 0 40 CCAB Cc1nn([C@H]2CC(=O)[C@H]3OC[C@H]2O3)c(=S)n1C 105729640 AYYZZHSYJJJJME-ZQARSLAVSA-N 255.299 0.515 0 40 CCAB CNC(=O)c1ccc(=O)n(CC(=O)NC2CCCC2)c1 58245591 JIHQYMFSAMCXPX-UHFFFAOYSA-N 277.324 0.267 0 40 CCAB C[C@H](C(=O)NC[C@@H]1COc2ccccc2C1)S(C)(=O)=O 48173730 UEROTNOSBZKSKF-GHMZBOCLSA-N 297.376 0.787 0 40 CCAB C[C@@H]1C(=O)N(CCS(C)(=O)=O)C(=O)N1c1ccccc1 48599188 FLZLHEQPHOQEMT-SNVBAGLBSA-N 296.348 0.888 0 40 CCAB Cn1c(=O)c2c(C(F)(F)F)cc(O)nc2n(C)c1=O 38340626 ILNSRYGZGNSKOX-UHFFFAOYSA-N 275.186 0.357 0 40 CCAB CNC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 8643560 BXVRTKNYLWOLSH-CQSZACIVSA-N 275.308 0.508 0 40 CCAB Cc1cnn(C2CN([C@H](C)C(=O)NC[C@H]3CCCO3)C2)c1 69599037 ILVOQWANIVEQLO-TZMCWYRMSA-N 292.383 0.732 0 40 CCAB CC1=NN(C(=O)c2ccnn2C)[C@@](O)(C(F)(F)F)C1 6395158 XYBRDEQOKNJGPS-VIFPVBQESA-N 276.218 0.893 0 40 CCAB COCCN(Cc1nc2c(cnn2C)c(=O)[nH]1)CC(C)C 65427503 FBOZWWJQWPMHLX-UHFFFAOYSA-N 293.371 0.761 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNCCNC(=O)C1CC1 65552895 YCOZGTRNNUWNEN-UHFFFAOYSA-N 279.388 0.410 0 40 CCAB CC(C)[C@H](C(=O)N1CCN(C[C@@H](C)O)CC1)N1CCCC1 69876104 VFPXNEVFYQHSEG-HUUCEWRRSA-N 297.443 0.632 0 40 CCAB CC(C)n1c(N2CCCNCC2)cc(=O)n(C(C)C)c1=O 15828488 JKJMNHOJDWICQM-UHFFFAOYSA-N 294.399 0.972 0 40 CCAB CCCCn1c(=O)[nH]c(=O)c2c1ncn2CCOC 15981521 QNDLKEZTYPPISV-UHFFFAOYSA-N 266.301 0.333 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)COc1ccccc1 19391680 QJDOKHSEVVYVPW-MWLCHTKSSA-N 265.265 0.112 0 40 CCAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCCO2)co1 96011790 HJXZVXIZEALJMQ-UHFFFAOYSA-N 274.298 0.307 0 40 CCAB Cc1nnc2n1C[C@@H](NC(=O)CCCn1cccn1)CC2 97198330 REBJXKYIGCYCBO-LBPRGKRZSA-N 288.355 0.694 0 40 CCAB CCN(CC(=O)N1C[C@@H](C)O[C@H](C)C1)CC(C)(C)O 72305164 QBUSQODOCJJTSI-VXGBXAGGSA-N 272.389 0.715 0 40 CCAB O=C(CN1CCc2c(ncn2C2CC2)C1)NC1CC1 95373410 FDUZILPAHIGMHT-UHFFFAOYSA-N 260.341 0.855 0 40 CCAB Cn1ncnc1NC(=O)NCCc1cccc(O)c1 95977114 XCMMMCLEILJKBL-UHFFFAOYSA-N 261.285 0.885 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)CSC)CCO2)n1 89289759 XMWYDQWYCDFBEQ-MRVPVSSYSA-N 270.358 0.630 0 40 CCAB NC[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 34580808 JLHGVBVBEFSEEY-GFCCVEGCSA-N 250.298 0.983 0 40 CCAB COc1ccccc1NC(=O)Cn1nc2ncccn2c1=O 70636493 HIFVWBCBNVYYNR-UHFFFAOYSA-N 299.290 0.538 0 40 CCAB CCN(C(C)=O)C1CCC(NC(=O)[C@H](C)N)CC1 79417660 BPUWEXIETKKOOD-GCVQQVDUSA-N 255.362 0.629 0 40 CCAB CN(C)C(=O)C1CCN(Cc2nnnn2C2CC2)CC1 44907419 GNJYPVLEDFIXGJ-UHFFFAOYSA-N 278.360 0.308 0 40 CCAB O=C(NC[C@H]1CCCO1)c1cc2c([nH]c1=O)CCC2 49551427 WSSLSPBAYBAOCR-SNVBAGLBSA-N 262.309 0.772 0 40 CCAB NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c21 40399258 BIMJAGVVLIDJOD-MRVPVSSYSA-N 299.290 0.425 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2SCC(=O)N[C@@H]2C1 91303823 VFRZUNQGMFJYBO-SFYZADRCSA-N 258.343 0.837 0 40 CCAB Cc1cc(C(=O)NCC(=O)Nc2ncc(C)s2)n(C)n1 96192421 JCHBUJMGHDGDTM-UHFFFAOYSA-N 293.352 0.862 0 40 CCAB O=C1CN(C2CCNCC2)C(=O)C[C@@H](c2ccccc2)N1 91689964 LCVYOUXZTKQOKS-AWEZNQCLSA-N 287.363 0.828 0 40 CCAB CC(C)C(=O)N1CCNC[C@]2(CCCC(=O)N2)C1 96238349 WPZKSGHGAGINQR-CYBMUJFWSA-N 253.346 0.113 0 40 CCAB COC[C@H]1COCCC12CCN(S(C)(=O)=O)CC2 96207286 UVXLKDWYEIEMFM-NSHDSACASA-N 277.386 0.711 0 40 CCAB C[C@H](CN1CCOCC1)N[C@H]1CCCC[C@H]1C(N)=O 249281708 NQZHFDOAFORZEZ-UPJWGTAASA-N 269.389 0.341 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)c2cn(C)nc2C)n1 257200464 ADLNVJMFRVXZQK-GFCCVEGCSA-N 289.339 0.974 0 40 CCAB CC(=O)N1CCO[C@@](C)(C(=O)NCc2cccnc2)C1 257216655 CVNPNSZITNPCAL-CQSZACIVSA-N 277.324 0.335 0 40 CCAB CN1C(=O)CCC[C@H]2CN(C(=O)c3cc[nH]n3)CC[C@H]21 257325479 WTBHUXGRMXNDMN-CMPLNLGQSA-N 276.340 0.883 0 40 CCAB O=C(c1ccc2[nH]nnc2c1)N1CCOC[C@H]1c1ccn[nH]1 257269801 MRKJYEJWLXBZDA-ZDUSSCGKSA-N 298.306 0.895 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2scnc2C)C1 257290381 QCTSGYYZCZKBBJ-SNVBAGLBSA-N 296.396 0.201 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2ncc[nH]2)CCN1C(C)C 257333625 YCILWJWWRPRPET-NSHDSACASA-N 265.361 0.050 0 40 CCAB Cc1n[nH]cc1C1CCN(S(=O)(=O)N(C)C)CC1 252489368 JPILIZHDPCBEKW-UHFFFAOYSA-N 272.374 0.704 0 40 CCAB CCS(=O)(=O)N1CCN(CC(=O)c2ccco2)CC1 44214097 SBRVRGIUNFXZOF-UHFFFAOYSA-N 286.353 0.430 0 40 CCAB CN(C)CCCNC(=O)c1c(N)cnn1CCF 685936436 XKSDYMXJJTWIRJ-UHFFFAOYSA-N 257.313 0.116 0 40 CCAB CN(C)c1ccc(C(=O)NCc2nncn2C)cc1F 49423374 ADWLDQREZIPZRF-UHFFFAOYSA-N 277.303 0.950 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCO[C@H](c2cccc(F)c2)C1 66849010 RKIGCJSBMNWHBK-SKDRFNHKSA-N 295.314 0.782 0 40 CCAB C[C@@H](O)CN1CCN(C[C@@H](O)c2cccc(F)c2)CC1 75132659 OOAATVMBLHIVCC-IUODEOHRSA-N 282.359 0.858 0 40 CCAB Cn1nc2c(c1CNC(=O)N1CCOCC1)CCC2 225818492 NLHFEDXWTMDHDC-UHFFFAOYSA-N 264.329 0.451 0 40 CCAB CCOC(=O)[C@@H]1NN=C(C(=O)OC)[C@@H]1c1ccccc1 5014592 GHHKWUQQBBBNQI-CMPLNLGQSA-N 276.292 0.834 0 40 CCAB CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)c1ccccc1 5434605 DREJUQLLJMEMIK-ZDUSSCGKSA-N 279.336 0.755 0 40 CCAB COC(=O)[C@H]1CCC(=O)N1C(=O)Cc1ccc(OC)cc1 5722908 DEKOMQKSXAUMSY-GFCCVEGCSA-N 291.303 0.928 0 40 CCAB NCCC(=O)N1CCN(c2ccc(F)cc2)CC1 11755154 AKKXVWGEPWZYQC-UHFFFAOYSA-N 251.305 0.823 0 40 CCAB CN(C)C(=O)CN1CC[C@@H](c2ccccc2)[C@H](O)C1 12113292 KOGDMSWLNNZHNW-UONOGXRCSA-N 262.353 0.925 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1cnc(N2CCCC2)nc1 200310023 ATFDHFPJPHAIDQ-UHFFFAOYSA-N 293.176 0.330 0 40 CCAB COc1ccc(OC)c(C(=O)O[C@@H](C)C(N)=O)c1 5216862 SUDFFEOXAOROCO-ZETCQYMHSA-N 253.254 0.734 0 40 CCAB Cc1cnc(N2CCN(c3ccncn3)CC2)nc1 1150784760 FERATMHCUVFKFV-UHFFFAOYSA-N 256.313 0.902 0 40 CCAB COc1cc(CNCCS(C)(=O)=O)cc(OC)c1 37740598 MQYPQKALVZVPBP-UHFFFAOYSA-N 273.354 0.838 0 40 CCAB O=C(O)[C@@H]1CC12CCN(C(=O)[C@H]1COCCO1)CC2 262408546 IQZSEVKGRJTYAW-VHSXEESVSA-N 269.297 0.115 0 40 CCAB CNc1ccccc1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 42291273 NFHWEZIEZATSAE-SNVBAGLBSA-N 282.365 0.987 0 40 CCAB COc1ccc(CCNC(=O)Cc2nc[nH]n2)cc1OC 5729818 HHRHJBZFAMTNIM-UHFFFAOYSA-N 290.323 0.723 0 40 CCAB biogenic C[C@H](O)CNC(=O)C(=O)NCc1ccccc1Cl 9995426 CCHZJCWMOBIHAG-QMMMGPOBSA-N 270.716 0.453 0 40 CCAB Oc1nc(=S)c2c(n1CCN1CCNCC1)CCC2 21010927 NYQZPXPIMVWFIM-UHFFFAOYSA-N 280.397 0.712 0 40 CCAB O=C(O)[C@@H]1[C@@H](C(=O)NC[C@@H]2CCCO2)[C@H]2C=C[C@H]1C2 100001972 QHISLNKQAONDBW-HTFCKZLJSA-N 265.309 0.805 0 40 CCAB CNS(=O)(=O)c1ccc(CNc2ncccn2)cc1 40501235 YWGSMXVXDJTFLX-UHFFFAOYSA-N 278.337 0.997 0 40 CCAB O=C(Cc1csc(-n2cccc2)n1)NCCO 32089145 PZPRJYTWQMHJLD-UHFFFAOYSA-N 251.311 0.585 0 40 CCAB Cc1occc1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29192050 HMGUDZTUMYKBFR-SNVBAGLBSA-N 286.353 0.742 0 40 CCAB NC(=O)CSc1nnc(-c2ccccc2Cl)n1N 523675 RJIHRWGWXCPPPE-UHFFFAOYSA-N 283.744 0.890 0 40 CCAB C[C@@H](O)CNC(=O)c1nc(-c2ccc(N(C)C)cc2)no1 20739972 CXFQKSZPLPMXOY-SECBINFHSA-N 290.323 0.913 0 40 CCAB CC(=O)N[C@@H](CC(=O)Nc1ccccc1)C(=O)O 1709639 NBBQFWPLWZJVOP-JTQLQIEISA-N 250.254 0.605 0 40 CCAB CN(C)S(=O)(=O)C[C@@H](O)C(Cl)(Cl)Cl 6374896 YQNLKWVHCWUGQY-SCSAIBSYSA-N 270.565 0.609 0 40 CCAB Cc1csc(=O)n1CCC(=O)OCC(=O)NC(C)C 7779227 CTPUPQKRLHAVCZ-UHFFFAOYSA-N 286.353 0.676 0 40 CCAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCO[C@H](C)C1 37191880 PFBLEONKCIUCPU-YPMHNXCESA-N 291.351 0.904 0 40 CCAB Nc1nccnc1C(=O)NCc1nncn1-c1ccccc1 32912060 OWIGGAIAJCYTSC-UHFFFAOYSA-N 295.306 0.570 0 40 CCAB COc1cccc(CC(=O)NCCNC(C)=O)c1 33026472 SKFHEUQGIVBQGM-UHFFFAOYSA-N 250.298 0.490 0 40 CCAB CC1CCN(CCNC(=O)[C@H]2CCS(=O)(=O)C2)CC1 46957167 PEAKGPGRRCOLKU-LBPRGKRZSA-N 288.413 0.269 0 40 CCAB CCOC(=O)N(C)CC(=O)N1CCO[C@H](CC)C1 61349319 ZEXWWMFAKBCQSB-SNVBAGLBSA-N 258.318 0.712 0 40 CCAB CCOC(=O)NCCC(=O)N1CCO[C@@H]2CCC[C@H]21 53384481 VWHSZYIVAJPOJX-GHMZBOCLSA-N 270.329 0.903 0 40 CCAB Cc1nc(S)sc1CC(=O)NCC(=O)NC(C)C 53625264 HNXYYMRMRVRMND-UHFFFAOYSA-N 287.410 0.924 0 40 CCAB CNC(=O)CCNS(=O)(=O)c1cccc(Cl)c1 47653461 CMOXBKVFHKKGQS-UHFFFAOYSA-N 276.745 0.754 0 40 CCAB O=C([C@H]1C[C@H](O)CN1)N1CCN(c2ccccc2F)CC1 37746704 QUQRGGZLCSXUPP-WCQYABFASA-N 293.342 0.197 0 40 CCAB COc1cccc(OC)c1OC[C@@H](O)CN1CCOCC1 23633449 GHRCNEZIQGGZEE-LBPRGKRZSA-N 297.351 0.776 0 40 CCAB C[C@@H]1COCCN1S(=O)(=O)c1ncn(C)c1Cl 26845452 HVCVLTUTJUUALJ-SSDOTTSWSA-N 279.749 0.483 0 40 CCAB O=C(CNC(=O)NCc1ccco1)Nc1ccc[nH]c1=O 58341466 HOIMVASOXYCEHZ-UHFFFAOYSA-N 290.279 0.406 0 40 CCAB O=C(NCc1ccccn1)N[C@H]1CCS(=O)(=O)C1 48252880 LNZKHWLKAOIMTH-JTQLQIEISA-N 269.326 0.068 0 40 CCAB CC[C@@H](C(N)=O)N(C)c1ccc(C(=O)O)cc1N 62833431 TZWHLRJLDZXSIY-VIFPVBQESA-N 251.286 0.667 0 40 CCAB CCCc1nc(CN2CCO[C@@H](CN(C)C)C2)no1 69849300 BIHHNNQALSARMU-NSHDSACASA-N 268.361 0.785 0 40 CCAB C[C@@](O)(CNS(=O)(=O)c1c(F)cccc1F)C(=O)O 90276716 FZTSRXZTPPKKHH-SNVBAGLBSA-N 295.263 0.079 0 40 CCAB COC[C@@H](O)CNc1cc(C(F)(F)F)nc2ncnn12 71910617 REGAXHUFPHQBLC-LURJTMIESA-N 291.233 0.562 0 40 CCAB CN1CC[C@@H](C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)C1 75603845 ZEABNPCPMFQIIB-ZIAGYGMSSA-N 297.443 0.489 0 40 CCAB C[C@H](CNC(=O)c1noc2c1CCCC2)c1nnn[nH]1 97377518 AJKYCYAUQLMMDP-SSDOTTSWSA-N 276.300 0.600 0 40 CCAB NC(=O)c1ccc(N2CCOC3(CCCC3)C2)nn1 84429249 RGVYLDPQICIBSU-UHFFFAOYSA-N 262.313 0.725 0 40 CCAB CNC(=O)[C@@H]1CCCN(c2cc(Cl)nc(N)n2)C1 78619334 RIXSWGGZLSZHEI-SSDOTTSWSA-N 269.736 0.675 0 40 CCAB CCCc1ncncc1C(=O)N1CCC[C@](O)(CO)CC1 72149059 DQXWIFUHPYFOQP-OAHLLOKOSA-N 293.367 0.779 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](CN)[C@@H]1c1ccc2c(c1)OCO2 218146414 HKUZYBVIQJLGQI-TVYUQYBPSA-N 283.349 0.891 0 40 CCAB NC1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 37116363 HNFURYCBPMELTR-UHFFFAOYSA-N 258.325 0.846 0 40 CCAB COC(=O)[C@H]1CN(CCN)CCN1C(=O)OC(C)(C)C 79430441 MQGLAVWHOLAXAC-SNVBAGLBSA-N 287.360 0.039 0 40 CCAB Cc1nc([C@H]2CNCCO2)cc(N2CCCOCC2)n1 72386877 IUODQDFUDUHELH-CYBMUJFWSA-N 278.356 0.673 0 40 CCAB COCCNC(=O)c1ccc(NCCOC)c(N)c1 225411113 DKJXTOMPDQSLFP-UHFFFAOYSA-N 267.329 0.703 0 40 CCAB O=C(O)[C@@H]1CCCN1C[C@@H](O)COc1ccccc1 222054828 LGSWAXAARQWUCZ-YPMHNXCESA-N 265.309 0.975 0 40 CCAB CN1CCC[C@H]1CCN1CCC[C@H](n2cc(CO)nn2)C1 328768182 HXIHWCRDNRUSLM-GJZGRUSLSA-N 293.415 0.892 0 40 CCAB Cc1ccc(C[C@@H](C)C(=O)NCCS(N)(=O)=O)cc1 97234025 UXVUMYNRFKSGQC-LLVKDONJSA-N 284.381 0.578 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](O)c1cccc(C)c1 96522024 WKMFYSIPUSQETD-VXGBXAGGSA-N 258.339 0.824 0 40 CCAB Cn1ncc(N2CC[C@@H](C(=O)O)C2)c(Cl)c1=O 96516187 WSXGEHLOKJKKOL-ZCFIWIBFSA-N 257.677 0.345 0 40 CCAB CN(C)C(=O)c1cnn2c([C@@H]3CCNC3)ccnc12 257274013 NJERVARTJLCFEZ-SECBINFHSA-N 259.313 0.508 0 40 CCAB CC(=O)N1C[C@@H]2CN(C3CCOCC3)CCN2C(C)(C)C1 253401139 MNOMQWKOMSDIDA-HNNXBMFYSA-N 295.427 0.792 0 40 CCAB biogenic,in-vitro CNc1cc(C)nc([C@@H]2COCCN2C(=O)CN(C)C)n1 257217837 DAVHEEPLTDVELR-NSHDSACASA-N 293.371 0.288 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)CN2CCC(C)CC2)CCO1 257296845 REOZDZAMASYNKO-OAHLLOKOSA-N 297.399 0.082 0 40 CCAB CC(C)CNC(=O)C(=O)NCC[C@H](O)c1ccccc1 85436502 CHNZINJPPLYJAD-ZDUSSCGKSA-N 278.352 0.999 0 40 CCAB O=C(/C=C/c1cnc[nH]1)N1CC[C@H](O)[C@]2(CCCO2)C1 585292031 VTDMILNBTSYJKR-HAXFYCRJSA-N 277.324 0.565 0 40 CCAB CCN(CC)c1ccc(NC(=O)N2CCNC(=O)C2)cn1 48177169 WUKLOBCDIRAGHX-UHFFFAOYSA-N 291.355 0.892 0 40 CCAB Cc1cc(CCC(N)=O)cc([C@H]2CCCN2CC(N)=O)n1 72366584 MOMSPAMJMHQDKF-CYBMUJFWSA-N 290.367 0.430 0 40 CCAB O=C(NC[C@@H]1CCCO1)C(=O)Nc1nccs1 1897816 QTINBSWHEJEOQS-ZETCQYMHSA-N 255.299 0.377 0 40 CCAB CCOC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 5575317 FUFSZNLFYVQPMQ-LLVKDONJSA-N 287.337 0.197 0 40 CCAB S=C(NCCN1CCOCC1)Nc1cccnc1 16215280 ZJXQWUVEBWELSA-UHFFFAOYSA-N 266.370 0.700 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@]1(O)C=CCCC1 618257075 QAXSOUCOSIPDTC-CYBMUJFWSA-N 299.396 0.786 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc(F)c1 4504579 SWCFNRTVLCDVAN-JTQLQIEISA-N 257.286 0.743 0 40 CCAB CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@]12O 229938497 BWUOMAQMSRDZPZ-BOVGIHKQSA-N 282.336 0.379 0 40 CCAB biogenic,in-vitro CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(N)c1 5656095 QCFVYMLVUIDETQ-ZCFIWIBFSA-N 299.714 0.923 0 40 CCAB O=C(COc1ccccc1F)N[C@@H]1CC[C@@H](O)[C@@H]1O 1848354747 MJRSFOQUKYGTHO-GIPNMCIBSA-N 269.272 0.205 0 40 CCAB COc1ccc(S(=O)(=O)N2CCC[C@@H](N)C2)cc1F 36297016 NHLNXUIFLMRIPP-SECBINFHSA-N 288.344 0.946 0 40 CCAB COCC[C@H]1CO[C@@]2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1 1565552079 JIXXAZQXXCNGJL-NJURLYQPSA-N 295.379 0.923 0 40 CCAB CC(=O)N1c2ccccc2[C@@]2(O)NC(=S)N(C)[C@H]12 141023 YHDNSGJWWLLXGY-PWSUYJOCSA-N 263.322 0.344 0 40 CCAB O=C(CN1CC1)Nc1ccc(NC(=O)CN2CC2)cc1 1705195 SZOGORRKEMAODZ-UHFFFAOYSA-N 274.324 0.195 0 40 CCAB CCCNC(=O)CSc1nnc2[nH]c(=O)c(C)c(C)n12 4250451 VSMNZXBOLWLSKP-UHFFFAOYSA-N 295.368 0.653 0 40 CCAB C[C@@H](CNS(=O)(=O)Cc1ccccc1)N1CCOCC1 30338121 OOXPJBZLCDSJEK-ZDUSSCGKSA-N 298.408 0.827 0 40 CCAB CC(C)(C)C(=O)OCC(=O)N[C@H]1CCCCNC1=O 51388870 TXWFKZQNQDUKAE-VIFPVBQESA-N 270.329 0.361 0 40 CCAB Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)N(C)C 11635311 HQAQNTFVCGBMHZ-UHFFFAOYSA-N 255.299 0.415 0 40 CCAB CCOC(=O)c1[nH]c(CC(=O)O)c(C(=O)O)c1C 1593113 GNTIXMATRBQDSA-UHFFFAOYSA-N 255.226 0.825 0 40 CCAB COc1cc(N)ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O 1758258 FXHINKSIXGEJHU-VIFPVBQESA-N 296.279 0.325 0 40 CCAB Cn1c(O)c(C(=O)c2ccccc2Cl)c(=O)n(C)c1=O 2864148 APAWAXWETVCYIK-UHFFFAOYSA-N 294.694 0.674 0 40 CCAB biogenic C[C@@H](NC(=O)CN1C(=O)CN(C)C1=O)c1cccs1 32859642 DDLVWQCUQIHZHN-MRVPVSSYSA-N 281.337 0.819 0 40 CCAB CNC(=O)c1cccc(N[C@H](C)C(=O)N2CCOCC2)c1 33040127 UOULHMPBJPCCHJ-LLVKDONJSA-N 291.351 0.705 0 40 CCAB CCOCCS(=O)(=O)N(C)C[C@@H](C)C(=O)OC 60941865 WZTVUECZIWHFEP-SECBINFHSA-N 267.347 0.094 0 40 CCAB O=S(=O)(NC[C@H]1CCCN1)c1ccccc1F 53254959 RVSAQGVJIUZQHS-SECBINFHSA-N 258.318 0.856 0 40 CCAB O=C(O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)NCc1cccnc1 100134161 XDGFRUCYWYGAAJ-BJDJZHNGSA-N 276.292 0.576 0 40 CCAB in-vitro C[C@@H]1CN(C(=O)NCCNc2ccccn2)CCO1 89941136 PAMJULDZUNEFRC-LLVKDONJSA-N 264.329 0.924 0 40 CCAB O=C(O[C@@H]1CCOC1=O)c1ccc(-n2cncn2)cc1 7278887 PKQOPZSJQWABIF-LLVKDONJSA-N 273.248 0.740 0 40 CCAB NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)C(=O)O 3068366 ZHHYFQDAWUJSPO-MRVPVSSYSA-N 270.672 0.398 0 40 CCAB CS(=O)(=O)NC1CCN(c2ncnc3[nH]ccc23)CC1 77436812 CSONEPPNAXDBOH-UHFFFAOYSA-N 295.368 0.476 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)O)CC2)C1 35126962 ZPEBEKHBEQIZHU-CHWSQXEVSA-N 297.399 0.193 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccn(C)c(=O)c2)C1 35220723 RPBOKKIPORVSQL-GFCCVEGCSA-N 292.335 0.801 0 40 CCAB in-vitro CCOCc1ccccc1CNC(=O)[C@H]1C[C@@H](O)CN1 37762381 CVZKJTINMZFVEU-ZIAGYGMSSA-N 278.352 0.562 0 40 CCAB CCSC1=NN2CCS(=O)(=O)N=C2S1 3268231 SRJQWGOCDCRABN-UHFFFAOYSA-N 251.358 0.759 0 40 CCAB Cn1c(=O)n(CC(=O)NC2=NCCS2)c2ccccc21 44894743 WJLOWLXIPCQBCS-UHFFFAOYSA-N 290.348 0.559 0 40 CCAB CCOCCCNC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 58282472 ROZJDSSRKYJJCL-ZWNOBZJWSA-N 286.397 0.983 0 40 CCAB C[C@H]1Cc2cc(C(N)=O)ccc2N1S(C)(=O)=O 10323925 IPRLNJUQWFQJPG-ZETCQYMHSA-N 254.311 0.496 0 40 CCAB COCCCNC(=O)CN(C)C(=O)c1cc(C)ccc1O 58331086 NBKSWTAQPLONRZ-UHFFFAOYSA-N 294.351 0.925 0 40 CCAB Cc1cc2n(n1)C[C@H](CNC[C@@H]1CCS(=O)(=O)C1)CN2 58341795 SAIIQTPOFRYFQY-NWDGAFQWSA-N 298.412 0.258 0 40 CCAB CC(C)CN(CC(F)(F)F)C(=O)Cn1cnnn1 59253906 SNBOQBWMWCKPJJ-UHFFFAOYSA-N 265.239 0.720 0 40 CCAB C[C@H]1CN(CCNC(=O)c2ccc[nH]c2=O)C[C@@H](C)O1 48546416 CACCUCAIKKQEDD-PHIMTYICSA-N 279.340 0.214 0 40 CCAB Cn1ncc2c(NCC(=O)NC(C)(C)C)ncnc21 12928940 LYJHIWABCOATGG-UHFFFAOYSA-N 262.317 0.690 0 40 CCAB C[C@]1(C(=O)O)CCN(C(=O)c2ccc3[nH]nnc3c2)C1 62913781 NRKNIPPLVXUZMD-ZDUSSCGKSA-N 274.280 0.895 0 40 CCAB CNC(=S)N1CCN(CCc2ccncc2)CC1 13691125 APRZABMWPLPLMV-UHFFFAOYSA-N 264.398 0.746 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Sc1nnc2ccccn12 8245041 WUPDLAPQPSSPLW-ZETCQYMHSA-N 279.325 0.666 0 40 CCAB CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1cnn(C)c1 70272733 BSGFYDZTLSLFCP-GXSJLCMTSA-N 251.286 0.804 0 40 CCAB in-vitro C[C@H]1CCC[C@H]1OC[C@H](O)CN1CCN(C)CC1 22823097 IPEVRAKFVVFBAI-BFHYXJOUSA-N 256.390 0.800 0 40 CCAB Cc1cnn(CCNC[C@@H](O)CN2C[C@H](C)O[C@H](C)C2)c1 72253947 VXPVSZPXTQKVFL-QLFBSQMISA-N 296.415 0.251 0 40 CCAB CC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1 67897419 WFUNIJMUMJGVOE-KGLIPLIRSA-N 274.320 0.645 0 40 CCAB biogenic,in-vitro C[C@@H](CNC(=O)c1cccn1C)N1CCOC[C@@H]1C 71900325 NUXNNAFHIXEONQ-RYUDHWBXSA-N 265.357 0.864 0 40 CCAB Cc1cccc(C)c1OCCCN1C[C@H](O)C[C@@H]1C(N)=O 95396250 VIEVREYNGIHTBH-ZIAGYGMSSA-N 292.379 0.993 0 40 CCAB COc1ccccc1-c1cc(C(=O)Nc2nnn[nH]2)[nH]n1 95476199 OFJNOORQODWZAX-UHFFFAOYSA-N 285.267 0.851 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)COc1ccccc1F 88375136 LOOUUFVMELSVLU-SNVBAGLBSA-N 283.255 0.517 0 40 CCAB C[C@H]1CN(C(=O)c2cc[nH]n2)CCN1C(=O)c1cc[nH]n1 75178771 YEPFGKJMCILVOM-VIFPVBQESA-N 288.311 0.120 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)N(C)Cc1ccsc1 12921968 MQPTWZHIEYUWAT-UHFFFAOYSA-N 283.397 0.902 0 40 CCAB C[C@@H]1CN(C(=O)[C@H]2CCCN2S(C)(=O)=O)C[C@@H](C)O1 32648521 WLNUANZABUQEGJ-GMTAPVOTSA-N 290.385 0.046 0 40 CCAB CNC(=O)c1cccnc1N1CCOC[C@@H](CN(C)C)C1 72164675 UGTPTTNLYNKCAP-LBPRGKRZSA-N 292.383 0.456 0 40 CCAB Cc1cc(C2CCC2)nc(N2CCN[C@@H](C(=O)O)C2)n1 71763424 WWQJFYWUBCBBEN-GFCCVEGCSA-N 276.340 0.915 0 40 CCAB C[C@H](CC(=O)O)NC1=NS(=O)(=O)c2ccccc21 36978471 JNGKJEIZDIGREB-SSDOTTSWSA-N 268.294 0.588 0 40 CCAB in-vitro CN1CCO[C@@](C)(C(=O)N(CCO)Cc2ccccc2)C1 72379350 HBKJGFCKJNTJBX-MRXNPFEDSA-N 292.379 0.728 0 40 CCAB Cc1nccn1-c1ccc(NC(=O)[C@@H]2CC(=O)N(C)C2)cn1 72406116 ONARUXGRFYUOTM-LLVKDONJSA-N 299.334 0.993 0 40 CCAB Cc1cc(O)nc([C@H]2CCCN(CC(N)=O)C2)n1 72361138 HGAHXSHDRIJHJI-VIFPVBQESA-N 250.302 0.155 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N)[C@@H]1O 85544035 WHBKUBZKEBXLNL-LHEWDLALSA-N 281.308 0.160 0 40 CCAB O=C(CNC(=O)C1CC1)NCCNC(=O)c1cccs1 48792862 HMFPJBQKSCMWGE-UHFFFAOYSA-N 295.364 0.120 0 40 CCAB Cn1cc(NC(=O)Cc2cccs2)c(=O)n(C)c1=O 96418364 QPOMXTPAWQIQIC-UHFFFAOYSA-N 279.321 0.327 0 40 CCAB CC(=O)N1CCN(C(=O)c2n[nH]c3c2CCCCC3)CC1 96230786 RPVRTHGDMGHHHL-UHFFFAOYSA-N 290.367 0.983 0 40 CCAB OCCN1CCC[C@]2(C[C@H](Nc3ncccn3)CO2)C1 96223699 RVXZKHAPGIFLOJ-JSGCOSHPSA-N 278.356 0.504 0 40 CCAB CN(C)[C@@H](CNC(=O)Cn1cnnn1)c1cccc(F)c1 41904211 FZAYALPXHPGFLR-LBPRGKRZSA-N 292.318 0.231 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ccnn1C 257217289 CYJHJYXOULZTEB-NSHDSACASA-N 275.312 0.665 0 40 CCAB CCCn1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n1 257264188 LTGRUXPCKZNKAO-ZIAGYGMSSA-N 292.383 0.574 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@@H](Cc2nccnc2N)C1 257317444 VJTWROZNAGNYGH-JTQLQIEISA-N 299.400 0.120 0 40 CCAB CS(=O)(=O)N1CCNC[C@H](COc2ccccc2)C1 257197819 KBWQZHWIPOYSGY-LBPRGKRZSA-N 284.381 0.546 0 40 CCAB CS(=O)(=O)N1CCC[C@@](O)(COc2ccccc2)C1 585274415 KSOXAUCSRBPTON-ZDUSSCGKSA-N 285.365 0.852 0 40 CCAB CCN(CC)S(=O)(=O)N[C@@H]1CCN2CCCC[C@H]12 44937614 FLYRKAXMEUXKSY-VXGBXAGGSA-N 275.418 0.789 0 40 CCAB Cc1ccc(/C=C/C(=O)N2CCOC[C@H]2C(=O)O)o1 88375916 SXWFEAKXWSAWAT-ZWNMCFTASA-N 265.265 0.913 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1C 12869831 SMRTUDGGSLORJK-UHFFFAOYSA-N 298.408 0.602 0 40 CCAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(C)CC1 19500623 JRXNPQAWVXIFLK-QWHCGFSZSA-N 294.403 0.551 0 40 CCAB O=C(c1cc[nH]n1)N1CC(C(=O)N2CCCCCC2)C1 19747405 ICXSVSVXGXONNA-UHFFFAOYSA-N 276.340 0.884 0 40 CCAB Cc1nc(C)c(C(=O)N2CC[C@@H](C(=O)N(C)C)C2)o1 19748095 YKESJPVJEOUWOD-SNVBAGLBSA-N 265.313 0.842 0 40 CCAB CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C 19936518 BTKZXAIVXMNJCI-UHFFFAOYSA-N 256.283 0.430 0 40 CCAB CN(C)S(=O)(=O)N1CCCC[C@H]1c1cnccn1 205672511 OJSCHDFHERLMKQ-NSHDSACASA-N 270.358 0.810 0 40 CCAB CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@H](O)C=C1COC(=O)[C@]12O 248331109 GRRDEVSJWVNFRW-NZQZLILVSA-N 280.320 0.587 0 40 CCAB biogenic,in-vitro Cc1ccnc(NC(=O)CSc2nnc(N)s2)n1 3341908 VHNMTMQCWKQAPC-UHFFFAOYSA-N 282.354 0.950 0 40 CCAB CCN1C(=O)CC[C@H]1c1nc(CNC(=O)NC(C)C)no1 1775964120 SJWGQLCTMVNRHP-VIFPVBQESA-N 295.343 0.961 0 40 CCAB biogenic,in-vitro NS(=O)(=O)c1cccc(CNC(=O)c2cnccn2)c1 24699672 DROVRJZBJMAOHY-UHFFFAOYSA-N 292.320 0.054 0 40 CCAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 100064751 XQMRTOHPXYYRQT-FIQHERPVSA-N 285.255 0.828 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565551572 HUDZQXJFEQTCGA-BJJPWKGXSA-N 292.379 0.452 0 40 CCAB Cc1cc(C)nc(N2CCOC[C@]3(CC(=O)N(C)C3)C2)n1 1565542371 SDGSAHDTEBLUHK-HNNXBMFYSA-N 290.367 0.779 0 40 CCAB COc1nonc1NC(=O)[C@](F)(OC)C(F)(F)F 3616864 GGGHZLIQDKNXAS-LURJTMIESA-N 273.142 0.891 0 40 CCAB Cc1ncoc1C(=O)N[C@@H]1CCc2onc(CO)c2C1 2055730281 UBRHOCLBQWJGNM-MRVPVSSYSA-N 277.280 0.751 0 40 CCAB O=C(Cc1noc2ccccc12)N[C@@H]1CCS(=O)(=O)C1 40468075 CKORHZXFCBYASJ-SECBINFHSA-N 294.332 0.674 0 40 CCAB COc1ccccc1C(=O)NC(=S)Nc1nnn(C)n1 558150 UMCVJYBJQNSFIT-UHFFFAOYSA-N 292.324 0.346 0 40 CCAB Cc1cc(NC(=O)N[C@H](C)CN2CCOCC2)n(C)n1 45975335 FKMLXKXAEWGDLO-LLVKDONJSA-N 281.360 0.571 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1nncs1 21213414 RROQTPLCFATDQM-UHFFFAOYSA-N 287.304 0.956 0 40 CCAB CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 4559411 FLKANEDNYWKHTJ-JTQLQIEISA-N 289.378 0.494 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)N[C@@H]2CCC[C@H]2O)cc1 6214357 WCDMBXBULOOAET-VXGBXAGGSA-N 298.364 0.896 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2[C@H]1C[C@@H]2CC[C@@H]1C2 101480664 KJDKRDSDHXICOQ-SAVGLBRCSA-N 286.422 0.531 0 40 CCAB Cc1cc(C(=O)N(C)Cc2nnc3n2CCC3)on1 42749710 HNTBCMXCKRLJCJ-UHFFFAOYSA-N 261.285 0.793 0 40 CCAB CCOC(=O)C1=C(CN2CCOCC2)NC(=O)N[C@@H]1CC 24002049 ZACQBXCPMBEOBD-SNVBAGLBSA-N 297.355 0.227 0 40 CCAB COc1ccc(NC(=O)c2nccnc2C(=O)O)cn1 61722077 GTTFLOAXVFEGSX-UHFFFAOYSA-N 274.236 0.831 0 40 CCAB CC(C)C(=O)NCCNS(=O)(=O)c1cccs1 24985980 VGWSIGPPAVOGEA-UHFFFAOYSA-N 276.383 0.799 0 40 CCAB CC(=O)Nc1ccc(CNC(=O)[C@@H](C)NC(C)=O)cc1 24977590 KETQSRDKVKXNKM-SECBINFHSA-N 277.324 0.786 0 40 CCAB O=C(N[C@@H]1CCCc2[nH]c(=O)ccc21)c1ccc[nH]c1=O 43486170 GQRGVRRCOLXBDQ-GFCCVEGCSA-N 285.303 0.871 0 40 CCAB C[C@H]1C[C@H]1NC(=O)N[C@H](C)CN1CCN(C)CC1 106910078 DDGLGMDQIUESDS-QJPTWQEYSA-N 254.378 0.330 0 40 CCAB CCN(C(C)=O)[C@H]1CCN(Cc2cc3n(n2)CCNC3)C1 72126697 RXTSNJOPDDJBJY-AWEZNQCLSA-N 291.399 0.429 0 40 CCAB O=C(CN1CCC[C@@H]1C(=O)O)NCc1ccccc1F 35303729 ZNDCQHRTTNLDKM-GFCCVEGCSA-N 280.299 0.991 0 40 CCAB Cc1cc(C(=O)NCCCN2CCOCC2)nn1C 27971003 AHZXDYJGZPQKJR-UHFFFAOYSA-N 266.345 0.181 0 40 CCAB COc1cccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)c1 20156442 WUXWCGFHTDWKSI-UHFFFAOYSA-N 276.248 0.162 0 40 CCAB O[C@@H](CN1CCN(c2ncccn2)CC1)C(F)(F)F 68875448 ZYJOBEHLAYWDHM-VIFPVBQESA-N 276.262 0.522 0 40 CCAB CN(C)C[C@H]1CN(CC(=O)N2CCCCC2)CCO1 69818975 APAGOAMTVOFOJR-ZDUSSCGKSA-N 269.389 0.261 0 40 CCAB CN(C)C(=O)CNC(=O)CSc1ccccn1 8213149 HEAXDEAAKCHOJZ-UHFFFAOYSA-N 253.327 0.378 0 40 CCAB Cn1ccnc1Cn1c(-c2ccccn2)noc1=O 69379622 NLUNWWCOQIYZEE-UHFFFAOYSA-N 257.253 0.680 0 40 CCAB Cn1cc(CNC(=O)Cn2nnc3ccccc32)cn1 28233723 RVWCXUJASHWUNP-UHFFFAOYSA-N 270.296 0.481 0 40 CCAB CC(C)NC(=O)CSc1nnc(-c2ccco2)n1N 5335535 MNXAPRVOXDIYPW-UHFFFAOYSA-N 281.341 0.869 0 40 CCAB CON(C)C(=O)c1ccc(CS(C)(=O)=O)cc1 70153336 HLQBCOVTUKMGNH-UHFFFAOYSA-N 257.311 0.865 0 40 CCAB CC(C)n1cnnc1SCC(=O)N1CCNC1=O 5416954 JXXXURWJGYWODS-UHFFFAOYSA-N 269.330 0.503 0 40 CCAB CC(=O)N1CCc2ccccc2[C@H]1CC(=O)NCCO 96965267 XTXJEOJTMLKMMR-CQSZACIVSA-N 276.336 0.631 0 40 CCAB O[C@H](CN1CCOCC1)Cn1cnc2ccccc21 19875001 QCICEPWMGABCQF-GFCCVEGCSA-N 261.325 0.729 0 40 CCAB Cc1nc2cc(CC(=O)NCC(=O)NC3CC3)ccc2[nH]1 71753241 YSNNXBOHPCJEEU-UHFFFAOYSA-N 286.335 0.809 0 40 CCAB NS(=O)(=O)NCc1cccnc1OCC(F)(F)F 97674847 UQSIVHKIQJIRIK-UHFFFAOYSA-N 285.247 0.316 0 40 CCAB CC(C)N(CCC(=O)O)C(=O)[C@@H](C)S(=O)(=O)C(C)C 95424660 PHVULONWGRZEBH-SNVBAGLBSA-N 293.385 0.910 0 40 CCAB COC(=O)c1ccncc1C(=O)O[C@@H](C)C(=O)N(C)C 79110334 GRXXSSNLNRLMEH-QMMMGPOBSA-N 280.280 0.502 0 40 CCAB COC(=O)CCC(C)(C)NC(=O)Cn1cccn1 79310512 WAQRWUOMSRXJTG-UHFFFAOYSA-N 253.302 0.731 0 40 CCAB Cc1cc(C(=O)NCCCn2ccnc2)nc(N(C)C)n1 72241196 OWXHOZRVWCAJHY-UHFFFAOYSA-N 288.355 0.868 0 40 CCAB O=C(Cn1cccn1)N1CCC[C@@H](Oc2cccnn2)C1 225455289 MMCCAAQKSCFENR-GFCCVEGCSA-N 287.323 0.743 0 40 CCAB CCCn1nc(C(=O)N2CCN(C)CC2)ccc1=O 46463157 KEUFDXRPGVXVJX-UHFFFAOYSA-N 264.329 0.041 0 40 CCAB O=C(O)c1cc2n(n1)CCCN(C[C@@H]1CCCO1)C2=O 96516665 KQOQLXMMKHXQPT-VIFPVBQESA-N 279.296 0.606 0 40 CCAB CCCCS(=O)(=O)N1CCN([C@H](C)COC)CC1 96420444 QHZAWCYAQYYSJE-GFCCVEGCSA-N 278.418 0.769 0 40 CCAB C[C@@H](C(=O)NCC(=O)C1CC1)n1nnnc1C(C)(C)C 331409076 AVWBLZILHQAVEF-QMMMGPOBSA-N 279.344 0.627 0 40 CCAB C[C@@](O)(C(=O)N[C@@H]1CCN(CC(F)F)C1)C1CC1 333097130 BXBMRWJIHFIKOT-SKDRFNHKSA-N 262.300 0.603 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)c2ccncc2)C1 96364870 JYBXVALYIDKCCL-SNVBAGLBSA-N 254.311 0.341 0 40 CCAB O=C(N[C@H]1CCc2[nH]c(=O)ccc2C1)[C@H]1CCCO1 96189611 AWBWOEFUERBZBP-CMPLNLGQSA-N 262.309 0.527 0 40 CCAB CCS(=O)(=O)[C@@]1(C(=O)O)C[C@@H](C(=O)O)C[C@@H]1C 96532519 VQXHGFXBVMBJQS-BYULHYEWSA-N 264.299 0.375 0 40 CCAB CCNS(=O)(=O)c1ccc2nc3n(c(=O)c2c1)CCC3 256050146 CXSUCCSSGXHCLE-UHFFFAOYSA-N 293.348 0.641 0 40 CCAB CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(C)=O 257326469 WXIOWPLPDGOONX-OAHLLOKOSA-N 289.379 0.508 0 40 CCAB CO[C@H]1CCN(C(=O)c2nc3c(o2)CCN(C)C3)C1 585112493 QBSYIXXSBFEFJG-VIFPVBQESA-N 265.313 0.523 0 40 CCAB Cn1ncc2c(O)nc(CN3CCC(CO)CC3)nc21 48871460 NZRORVFWUCQREC-UHFFFAOYSA-N 277.328 0.273 0 40 CCAB O=C(Cc1ccc(F)cc1)NCC(=O)Nc1cn[nH]c1 51414273 IEYYEWZARVGQPQ-UHFFFAOYSA-N 276.271 0.846 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccc(Cn3cccn3)cc2)N1 65434747 CNGLILUAMBIQBQ-CQSZACIVSA-N 298.346 0.826 0 40 CCAB CN(CCN1CCOCC1)[C@H]1Cc2ccccc2[C@@H]1O 95987231 IZLMUVQGPNKVDN-HOTGVXAUSA-N 276.380 0.909 0 40 CCAB COC[C@@H](O)CN1CCN(c2cccc(C)n2)C[C@@H]1C 110595567 QWLXABIVUXSADI-KBPBESRZSA-N 279.384 0.908 0 40 CCAB COC(=O)[C@@H]1C[C@H](C(=O)O)CN1C(=O)OC(C)(C)C 140259689 HMHBAEDPNFIUEI-YUMQZZPRSA-N 273.285 0.870 0 40 CCAB O=C(O)CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 265614 OWFOEFGESDNNNR-MNOVXSKESA-N 262.309 0.742 0 40 CCAB biogenic Cc1ccc(O[C@H]2CCN(C(=O)[C@@H]3CCOC3)C2)nn1 225428577 QUTNWKFGKOESER-NEPJUHHUSA-N 277.324 0.801 0 40 CCAB CO[C@@H]1COC[C@@H](CNCc2ccncc2)[C@@H]1O 643585446 LEWZCBGDKXQZHJ-UPJWGTAASA-N 252.314 0.194 0 40 CCAB O=C(NC1CC1)C1CCN(CCn2nccn2)CC1 2087121398 YYAWEVSDHJASOM-UHFFFAOYSA-N 263.345 0.269 0 40 CCAB COc1nn(C)c2c1CCN(C(=O)c1csnn1)CC2 1565553854 FEZXUPAFQPFIQY-UHFFFAOYSA-N 293.352 0.521 0 40 CCAB CC(=O)NC[C@H]1CN(c2ccc3c(c2)OCO3)C(=O)O1 9106694 KTZPDYXVMRANMK-JTQLQIEISA-N 278.264 0.877 0 40 CCAB COC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C 12422583 BBFZNDKVRBCFDK-UHFFFAOYSA-N 297.340 0.489 0 40 CCAB O[C@@]12C[C@@H]([C@H]3CO[C@@H]1O3)n1c(nc3ccccc31)N2 14919847 QGHPNPRMVWMCGJ-WGBDABJCSA-N 259.265 0.837 0 40 CCAB Cc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1 26422989 VXZWOXHGSUNODW-UHFFFAOYSA-N 295.350 0.929 0 40 CCAB CC(C)(C)OC(=O)NCCN1CCS(=O)(=O)CC1 20286554 KQENJNMCQNZXHN-UHFFFAOYSA-N 278.374 0.242 0 40 CCAB CCOC(=O)c1cc(C(=O)OCC)c(=O)n2c1NCC2 101353569 CXRWMMUZCJVERC-UHFFFAOYSA-N 280.280 0.627 0 40 CCAB CC[C@@H](C)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29201577 BBDURXNJPGIKFH-NXEZZACHSA-N 262.375 0.573 0 40 CCAB O=C(C[C@@H](C(=O)O)N1CCOCC1)Nc1ccc(F)cc1 2698054 LTUMVLOYPHGLQR-LBPRGKRZSA-N 296.298 0.940 0 40 CCAB O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1 70415483 WVGSOPJDZZHZAZ-UHFFFAOYSA-N 293.304 0.859 0 40 CCAB COC(=O)C1(C(=O)OC)Cc2cc(C)ccc2C(=O)O1 3847781 SPOUQOZFVONFOY-UHFFFAOYSA-N 278.260 0.793 0 40 CCAB C[C@@]1(C(=O)NCC(=O)NC2CC2)CC1(Cl)Cl 32748272 FOKHLQSWOQMFGR-VIFPVBQESA-N 265.140 0.965 0 40 CCAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCO 6046565 AIYWRDXOYBRVAV-HXTFMFRQSA-N 294.395 0.816 0 40 CCAB Cc1cc(C)nc(SCC(=O)Nn2cnnc2)n1 477693 XICMUUXCDJDZLA-UHFFFAOYSA-N 264.314 0.547 0 40 CCAB Cn1c(=O)c2sccc2n(CC(=O)NC(C)(C)C)c1=O 57426473 GFIKDASGSAMADT-UHFFFAOYSA-N 295.364 0.676 0 40 CCAB Cc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)cnn1C 22285288 QWXANLISAUBWIR-QMMMGPOBSA-N 294.311 0.262 0 40 CCAB COC(=O)/C=C(\Nc1ccc(C(=O)O)cc1)C(N)=O 12325189 RMRDKZJPZSBWLH-TWGQIWQCSA-N 264.237 0.339 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)[C@@H]1CCN(C)C(=O)C1 42369101 UTMQJOQRKABQFV-GHMZBOCLSA-N 264.329 0.256 0 40 CCAB COC[C@H]1CN(C[C@H]2CCOC2)Cc2ccnn2C1 107210504 OSTVAZKKONMAIS-OLZOCXBDSA-N 265.357 0.998 0 40 CCAB COC(=O)CNC(=O)c1cnc2sc(C)c(C)n2c1=O 61721079 IYMKSXAFJZHBIU-UHFFFAOYSA-N 295.320 0.276 0 40 CCAB COc1ccnc(NCCNC(=O)c2ccco2)n1 24208107 HADAQYGWLKSRLH-UHFFFAOYSA-N 262.269 0.920 0 40 CCAB O=C1C[C@H](N(C(=O)Cc2cccc(F)c2)C2CC2)C(=O)N1 103736774 QLGHPOXDAPKUFX-LBPRGKRZSA-N 290.294 0.774 0 40 CCAB CCCn1nc2c(cc1=O)CN(CCn1cncn1)CC2 76064552 NDKAMNXLMBPREU-UHFFFAOYSA-N 288.355 0.303 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)[C@H]2COc3ccccc3C2)CCO1 43701092 XAVKTWHJDUAPTJ-YPMHNXCESA-N 291.303 0.550 0 40 CCAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 3221617 PQRYZRJKXCNTKT-MUWHJKNJSA-N 293.728 0.452 0 40 CCAB in-vitro COC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)n1cncn1 35221274 IYXOLYWHARURFG-BDAKNGLRSA-N 252.274 0.003 0 40 CCAB CSCC[C@H](NCc1cnc(N)nc1)C(=O)O 62717424 RNDYWJKWVRWXRQ-QMMMGPOBSA-N 256.331 0.355 0 40 CCAB COc1cccc(CC(=O)N2CCN(CC(=O)O)CC2)c1 35680292 MWUGNZFESOYHTD-UHFFFAOYSA-N 292.335 0.467 0 40 CCAB CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC1CC1 58264887 YMRDQOICBHGGIV-GFCCVEGCSA-N 282.365 0.426 0 40 CCAB CCO[C@@H](C)C(=O)NC1CCN(CC(=O)NC2CC2)CC1 58290960 KXQGCXCOFAZOJA-NSHDSACASA-N 297.399 0.271 0 40 CCAB CN(Cc1ccncc1)C(=O)C1=NN(C)C(=O)CC1 44911244 FQNHPBVUNJCUNE-UHFFFAOYSA-N 260.297 0.648 0 40 CCAB COc1cccc(CNCCNC[C@H](C)O)c1OC 22075968 OVRBAXJEYKAYRA-NSHDSACASA-N 268.357 0.764 0 40 CCAB NC(=O)COC(=O)COc1ccc(Br)cc1 6225693 DCYSFMWBBXDQEO-UHFFFAOYSA-N 288.097 0.856 0 40 CCAB CN(C)c1cccc(C(=O)NCC[S@@](C)=O)c1 69599679 JAPNCVHPLGAGJU-KRWDZBQOSA-N 254.355 0.861 0 40 CCAB Cc1ccc(-n2[nH]c(C(=O)O)c(CCO)c2=O)cc1 39947442 KZNSDIWJCWRIEW-UHFFFAOYSA-N 262.265 0.707 0 40 CCAB in-vitro COC(=O)[C@H]1C[C@@H](N)CCN1C(=O)OC(C)(C)C 39941362 PVCVXOYIRODFJD-DTWKUNHWSA-N 258.318 0.886 0 40 CCAB C[C@@H]1CN(CCNC(=O)c2ccnn2C)C[C@@H](C)O1 65403719 IZKJQOAFBHJYMM-GHMZBOCLSA-N 266.345 0.259 0 40 CCAB CC(C)[C@@H](C(=O)N[C@H]1CCN(C(N)=O)C1)N1CCCCC1 114367158 HTIUNIRVJRUDRV-STQMWFEESA-N 296.415 0.766 0 40 CCAB COC(=O)[C@@H]1C[C@H](Oc2cccc(NC(C)=O)c2)CN1 14632548 BPPKVVRSLPYDAB-STQMWFEESA-N 278.308 0.927 0 40 CCAB CCCCOC(=O)C[C@@H]1SC(=O)N(CC(N)=O)C1=O 65090560 LGRJHZVJWLMODE-ZETCQYMHSA-N 288.325 0.269 0 40 CCAB O=C(NCCNC(=O)c1ccccc1F)c1cnccn1 7871426 WDOUQFAWABLVOW-UHFFFAOYSA-N 288.282 0.776 0 40 CCAB C[C@@H](c1c(F)cccc1F)S(=O)(=O)C[C@H](O)CO 96455448 ZCYWGJGMNVMULD-JGVFFNPUSA-N 280.292 0.794 0 40 CCAB CCCCS(=O)(=O)NCCNc1ncccn1 71914590 OUJYILGJDLKEHD-UHFFFAOYSA-N 258.347 0.608 0 40 CCAB CCc1ncnc(N(C)C[C@@H](C)c2nnn[nH]2)c1F 97377599 DZQPNZBKEJUFMD-SSDOTTSWSA-N 265.296 0.931 0 40 CCAB CCS(=O)(=O)Nc1nc(C)c(C(=O)O)s1 20136056 VNPCXYAEOWWFLA-UHFFFAOYSA-N 250.301 0.911 0 40 CCAB O=C(c1ncn(-c2ccccc2)n1)N1CCC[C@H]1CO 95994017 IPZVWFMISZBBGL-LBPRGKRZSA-N 272.308 0.864 0 40 CCAB O=C(N[C@H]1COc2ccccc2C1)[C@H]1CSCN1 74911457 HSGUOTYTGBUFTO-GHMZBOCLSA-N 264.350 0.769 0 40 CCAB Cc1cc(C)c(CNC(=O)NC[C@H]2CCCN2C)c(=O)[nH]1 75124180 GMHDIZFXQLHJFC-GFCCVEGCSA-N 292.383 0.885 0 40 CCAB CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 217348102 WAMNHAKKTLYHNX-WDEREUQCSA-N 274.386 0.164 0 40 CCAB CCOC(=O)[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218011133 YOIZTBSOSVVTPG-GMXVVIOVSA-N 283.349 0.458 0 40 CCAB COc1ccc(OCC(=O)N2CCOCC2)c(C=O)c1 37021906 ZMOFKITUHDBROW-UHFFFAOYSA-N 279.292 0.745 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)C1(CO)CO 218026665 QEFFNTGEHBHPQQ-NWDGAFQWSA-N 270.350 0.558 0 40 CCAB CN1C[C@H](C(=O)N2CCC[C@H](CCC(=O)O)C2)CC1=O 43584073 VUNSYVFJJNLIRD-GHMZBOCLSA-N 282.340 0.568 0 40 CCAB COc1cccc(C(=O)N[C@@H]2CNC(=O)C2)c1OC 75158258 OKFRESFBIXYYJS-QMMMGPOBSA-N 264.281 0.322 0 40 CCAB Cn1ccc(C(=O)NC[C@@H](O)Cc2ccccc2)cc1=O 78549786 SNMVCOYJSQZALP-AWEZNQCLSA-N 286.331 0.719 0 40 CCAB Cc1cc(N2C[C@@H](C(=O)O)CC2=O)cc(C(=O)O)c1O 45953381 UENGCMLXGKJZBA-ZETCQYMHSA-N 279.248 0.836 0 40 CCAB COCCC(=O)N1CCN(C(=O)[C@H](C)C(C)C)CC1 195579269 UJCKHMPSXUYDMT-GFCCVEGCSA-N 270.373 0.986 0 40 CCAB Cc1nc(CN2CCC3(C2)CN(C(=O)CO)C3)cs1 96202778 SKCDYLBBADNRRZ-UHFFFAOYSA-N 281.381 0.478 0 40 CCAB CSc1ncc(Cl)c(C(=O)O[C@H](C)C(N)=O)n1 11572990 KKXFHOKIHVBMHN-SCSAIBSYSA-N 275.717 0.883 0 40 CCAB O=C(O)CN1CCN(Cc2ccc(F)cc2)S1(=O)=O 96517065 BNIVBUGGEKYHME-UHFFFAOYSA-N 288.300 0.273 0 40 CCAB Cc1nc(NC[C@H](O)CN2CCOCC2)sc1C 95428388 AXAKWWARPUQMNX-NSHDSACASA-N 271.386 0.865 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O)c1cccnn1 257311718 UKTGIYIFUWQVCP-MRVWCRGKSA-N 290.367 0.584 0 40 CCAB CN(c1ccncn1)C1CC2(CCN(S(C)(=O)=O)C2)C1 257317473 VJWJMVSKYZQSDY-UHFFFAOYSA-N 296.396 0.727 0 40 CCAB CO[C@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@]12CCCO2 257267337 MGVXDKNIPVYDOW-ZFWWWQNUSA-N 293.367 0.759 0 40 CCAB CCN(CC)C(=O)CN1CCCN([C@H](C)C(=O)O)CC1 262153008 ABTQTMIPVKHVBZ-GFCCVEGCSA-N 285.388 0.336 0 40 CCAB Cn1nnnc1SCCCN1C(=O)NC(C)(C)C1=O 298435400 SRGBWTIXAMAOMM-UHFFFAOYSA-N 284.345 0.023 0 40 CCAB Cc1nc(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cs1 75158409 SUZWBNSOWZQNFW-MRVPVSSYSA-N 265.338 0.945 0 40 CCAB COC[C@@H](C)CN(C)C[C@@H]1CCCN(S(C)(=O)=O)C1 85859273 FXGSTDGQLPGAMF-STQMWFEESA-N 292.445 0.872 0 40 CCAB COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)[C@@H](C)N 213021420 JKTVLWRMMKFMQM-MNOVXSKESA-N 264.325 0.924 0 40 CCAB CN(C)S(=O)(=O)N1CCO[C@@H](c2ccccn2)C1 19695459 ZELUVTZWALWMBF-LLVKDONJSA-N 271.342 0.261 0 40 CCAB O=C(C1CCOCC1)N1CC[C@@H](Oc2ccncn2)C1 575608288 XQYKNLYNOQUSRG-GFCCVEGCSA-N 277.324 0.883 0 40 CCAB Cc1cc(C)n(C[C@@H]2CN([C@H]3C[C@@H](C)OC3=O)CCO2)n1 106666026 QMSQPLFFRAAQOC-RDBSUJKOSA-N 293.367 0.905 0 40 CCAB O=C1OCC[C@H]1Sc1nnnn1-c1ccc(O)cc1 5053687 XHLDHMHPJKXEES-SECBINFHSA-N 278.293 0.776 0 40 CCAB CN(CC1CN(c2ncnc3c2CCC3)C1)S(C)(=O)=O 1888844245 JNQVYMUVXMHKIF-UHFFFAOYSA-N 296.396 0.293 0 40 CCAB CN1C[C@@]2(CCN(C(=O)c3ccccn3)C2)COCC1=O 2037984698 KUUXHBBOYCOCJE-OAHLLOKOSA-N 289.335 0.403 0 40 CCAB O=C(C1CC=CC1)N1CCO[C@]2(CCCNC2)C1 96049046 OSUHCVWIMBAPOR-AWEZNQCLSA-N 250.342 0.934 0 40 CCAB CC(=O)N[C@@H]1C[C@@H](c2nc(C)nn2C)CC[C@H]1O 2332241712 WTCGKLNVAMCCII-HBNTYKKESA-N 252.318 0.257 0 40 CCAB C[C@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCO1 40509101 FQGZOQXOLMEZES-GARJFASQSA-N 275.370 0.495 0 40 CCAB CC1(C)SC[C@@H](C(=O)Nc2nncs2)N1C=O 77915 HACLQAFXJSXWFM-LURJTMIESA-N 272.355 0.787 0 40 CCAB CN(C)C(=S)c1nc(C(=S)N(C)C)nc(N(C)C)n1 1699986 YZXPLNHLLOQYTE-UHFFFAOYSA-N 298.441 0.412 0 40 CCAB CN(C)C(=O)c1ccccc1NC(=O)/C=C/C(=O)O 12137489 QVYWDFAJEQRHKZ-BQYQJAHWSA-N 262.265 0.968 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCc1ccco1 24241346 BJFURQPBTHVIIZ-LLVKDONJSA-N 286.353 0.710 0 40 CCAB O=C(c1ccc(=O)n(-c2ccccc2)n1)N1CCOCC1 24487639 CIVDHGLXNLQWKR-UHFFFAOYSA-N 285.303 0.705 0 40 CCAB COCCOCC(=O)NC[C@H](C)N1C[C@H](C)O[C@H](C)C1 47637604 IGRYZKCDXWKFRO-RWMBFGLXSA-N 288.388 0.263 0 40 CCAB Cc1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(O)c1 35180457 RMJFZNDSQRXXGW-SNVBAGLBSA-N 283.349 0.960 0 40 CCAB C[S@]1(=O)=NC(=O)[C@H](N2C(=O)c3ccccc3C2=O)CC1 104246629 WTSOYGJVWCXAJC-CFMSYZGJSA-N 292.316 0.679 0 40 CCAB NCCc1nc2cc(CN3CCNCC3)ccc2[nH]1 107704877 VOBZSBAXSCLUOU-UHFFFAOYSA-N 259.357 0.469 0 40 CCAB C[C@H]1Oc2ccc(Nc3ccc4nnnn4n3)cc2NC1=O 12515245 WQXAFJRTFDVOKN-SSDOTTSWSA-N 297.278 0.982 0 40 CCAB O[C@@H](CNCc1ccccc1)CN1CCOCC1 26897849 LXLAHOKRZPJHSM-AWEZNQCLSA-N 250.342 0.469 0 40 CCAB O=C(O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 100717018 CNZAUKZNFCYPHT-VACHBMKUSA-N 299.120 0.699 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2c2ncccn2)N1c1cncnc1 107800260 OMCRYFMLUFZETO-VXGBXAGGSA-N 282.307 0.651 0 40 CCAB COc1ccc([C@@H]2CCN(CC(=O)NC(N)=O)C2)cc1 58201129 FBFXEWPWRHZWPL-LLVKDONJSA-N 277.324 0.679 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)CCn1cccn1 44940527 SOXRRCXZDVZFHB-LBPRGKRZSA-N 266.345 0.110 0 40 CCAB Cn1c(=O)ccn(CC(=O)N[C@@H]2CCc3ccccc32)c1=O 48129655 GEMWMZSXLICGOU-CYBMUJFWSA-N 299.330 0.351 0 40 CCAB C[C@H](C(=O)NCCc1cccnc1)S(C)(=O)=O 69374115 ZLYCTOABNZAJMM-SECBINFHSA-N 256.327 0.173 0 40 CCAB COc1ccc(CNC(=O)CNCCCO)cc1 3440414 OLWJQSLWSLFLMJ-UHFFFAOYSA-N 252.314 0.283 0 40 CCAB Cc1ccc(C)c(OC[C@@H](O)CN2C(=O)N[C@@H](C)C2=O)c1 12901251 VQHQDFTVKFOFAK-RYUDHWBXSA-N 292.335 0.983 0 40 CCAB CN(C)CCN(Cc1ccccn1)S(C)(=O)=O 69416945 IAMBZRDHRXHZPV-UHFFFAOYSA-N 257.359 0.405 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@H]2C(=O)NCc1ccco1 409385235 GWGDCKMYIXKSBO-ZHPDPMBESA-N 277.276 0.940 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1[C@H]1CCS(=O)(=O)C1 29302600 XFEHMUGGPVRIMU-QMMMGPOBSA-N 280.305 0.049 0 40 CCAB C[C@H]1CN(CCNC(=O)Nc2cn[nH]c2)C[C@@H](C)O1 65417839 KIPFBXMPIDMGCE-AOOOYVTPSA-N 267.333 0.640 0 40 CCAB O[C@@H](CN1CCOCC1)Cn1nnc(-c2ccccc2)n1 65590911 DVPGJFKZBWFIMC-ZDUSSCGKSA-N 289.339 0.033 0 40 CCAB C[C@@H]1N[C@]2(C(=O)N(C)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@@H]12 4689680 HTEHFYRUWUGBHN-IHSCWJCVSA-N 299.330 0.081 0 40 CCAB COCCN(CCOCC(F)(F)F)CC(=O)OC 69951840 QTLCVQYTPLOUEC-UHFFFAOYSA-N 273.251 0.687 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)cc1 5853034 XUMMBVXGIOJOPC-PWSUYJOCSA-N 299.348 0.292 0 40 CCAB COCCNC(=O)c1cn(Cc2ccc(F)cc2)nn1 67264146 QEZIFVNMVVFBFA-UHFFFAOYSA-N 278.287 0.842 0 40 CCAB CCc1nn(C)cc1NC(=O)N[C@@H](C)CN1CCOCC1 91199493 FNEIAOTWNMRGCT-NSHDSACASA-N 295.387 0.825 0 40 CCAB O=C(O)CC1(NS(=O)(=O)c2cncc(F)c2)CCC1 94291166 PITQUCZWYVQLNA-UHFFFAOYSA-N 288.300 0.896 0 40 CCAB C[C@@H]1CN(CCNC(=O)NCc2cc[nH]n2)C[C@@H](C)O1 89936674 IUMBZWBHQLMIMO-GHMZBOCLSA-N 281.360 0.318 0 40 CCAB CN(C)c1ncc(-c2cncnc2)c([C@H]2CNCCO2)n1 72343431 GMYWPBYSFVFNIY-GFCCVEGCSA-N 286.339 0.661 0 40 CCAB O=C(CCn1ccnn1)N1CCC[C@H](n2cncn2)C1 75610268 PKTQLJVEQKXXFA-NSHDSACASA-N 275.316 0.123 0 40 CCAB CN(C)S(=O)(=O)NC[C@H](O)c1ccc(Cl)c(F)c1 95447181 CQWAQDGEMDYSJP-JTQLQIEISA-N 296.751 0.909 0 40 CCAB COC[C@@H](NS(=O)(=O)N(C)C)c1ccc(C)o1 75091886 PGZWGLBRJHNTCU-SECBINFHSA-N 262.331 0.672 0 40 CCAB OCCN1CCO[C@@H](COc2ccccc2F)C1 217485987 LASYXQQTTSHEEK-LLVKDONJSA-N 255.289 0.898 0 40 CCAB COC(=O)CNC(=O)CCc1nc2ccccc2[nH]c1=O 72404594 PDSGXRCNFRCQFA-UHFFFAOYSA-N 289.291 0.145 0 40 CCAB CC(C)OC(=O)[C@]1(C)CC(c2cnc(N)nc2)=NO1 226083157 GDJZQVNSGBXMCP-LBPRGKRZSA-N 264.285 0.894 0 40 CCAB NC(=O)c1nnn(Cc2cccc(Cl)c2)c1N 45918695 ZDNVWYVKSXRJRO-UHFFFAOYSA-N 251.677 0.661 0 40 CCAB CNC(=O)NCc1nnc2cc(-c3nc(C)no3)ccn12 225746102 BIIWCYDITFXAJV-UHFFFAOYSA-N 287.283 0.517 0 40 CCAB CNC(=O)[C@@H]1CCO[C@@H]2CCN(C(=O)N3CCCC3)C[C@H]21 96043333 JDJXFVHGQZEYJW-FRRDWIJNSA-N 295.383 0.675 0 40 CCAB O=C(NC1CCCC1)C1=NOC2(CCNCC2)C1 96268868 QUQWQKJWEFCPGX-UHFFFAOYSA-N 251.330 0.944 0 40 CCAB CCN1CCNC(=O)C12CCN(Cc1ccncc1)CC2 96230150 FRLSIEUWEVFLTE-UHFFFAOYSA-N 288.395 0.868 0 40 CCAB CN1C(=O)CO[C@@H]2CN(C(=O)NCc3ccccc3)C[C@H]21 96246275 IWKVTGJNAPVLQW-CHWSQXEVSA-N 289.335 0.438 0 40 CCAB O=C([C@@H]1CCOC1)N1CC[C@H]2[C@H]1CCN2c1nncs1 96064095 PLIAVCAMSZKMHY-MXWKQRLJSA-N 294.380 0.754 0 40 CCAB CC(C)NC(=O)N1CCN2[C@H](CN(C)CC2(C)C)C1 253394178 ARSZFELVOXQWDT-GFCCVEGCSA-N 268.405 0.815 0 40 CCAB biogenic,in-vitro CO[C@@H]1CCC[C@@H](N(C)C(=O)CCN2CCCC2=O)[C@H]1O 257332497 XXNXKKSMOQMKSX-LALPHHSUSA-N 298.383 0.386 0 40 CCAB CC(=O)N1CCO[C@](C)(C(=O)NCCc2ccncc2)C1 257211311 BYKWRSLDIMUZTH-HNNXBMFYSA-N 291.351 0.378 0 40 CCAB Cc1nc[nH]c1CN1CCO[C@](C)(C(=O)N(C)C)C1 257313674 UTOVBUSTYZQMKU-ZDUSSCGKSA-N 266.345 0.397 0 40 CCAB CN1N=C(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)O)CCC1=O 262334214 YVKUCFPPKBPTKD-SECBINFHSA-N 293.323 0.308 0 40 CCAB N#Cc1cccc(C(=O)N2CC[C@H](N3C(=O)CNC3=O)C2)c1 390825995 WURLBEADICCTEH-LBPRGKRZSA-N 298.302 0.325 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1CN(c2ccncc2)CCO1 72366437 MBPBORPSYLFBCH-HNNXBMFYSA-N 298.346 0.998 0 40 CCAB C[C@@H]([C@@H](C)N(C)CCCCCO)S(C)(=O)=O 79100377 SAWXFNBKRDYKMY-MNOVXSKESA-N 251.392 0.902 0 40 CCAB CC[C@H](O)[C@@H]1CCCCN1C[C@@H](O)CN1CCCC1=O 195530863 XWWGBUFRGDHLSK-RDBSUJKOSA-N 284.400 0.595 0 40 CCAB CCCc1noc(CN2CCN(C[C@@H](O)CC)CC2)n1 84759057 LVBFZMHGVVHUSP-LBPRGKRZSA-N 282.388 0.911 0 40 CCAB CN(CC(=O)NC[C@@H]1CCCO1)c1cnn(C)c1 95407506 HSOLISSUGWWXPZ-NSHDSACASA-N 252.318 0.152 0 40 CCAB O=C(CC1CCCC1)N1CC(N2C(=O)CNC2=O)C1 253471941 GRTBXTFEQRYCBJ-UHFFFAOYSA-N 265.313 0.329 0 40 CCAB CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)O1 5431230 QKPIXQGRPBEVLX-XTWJUPLCSA-N 274.269 0.548 0 40 CCAB CN(C)S(=O)(=O)N(C)c1ccccc1C(=O)O 11804565 MQNKCSGOVRODDC-UHFFFAOYSA-N 258.299 0.627 0 40 CCAB COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCC(=O)O 16196176 KOWCWWKYFNAVAK-YWEYNIOJSA-N 292.247 0.339 0 40 CCAB CCC[C@H](NCCN[C@@H](CCC)C(=O)O)C(=O)O 19366195 VPFGDOWWZITAAI-UWVGGRQHSA-N 260.334 0.672 0 40 CCAB COC(=O)c1ccc2nc3n(c(=O)c2c1)CCN(C)CC3 19590777 HLSDTRVCUDONAF-UHFFFAOYSA-N 287.319 0.671 0 40 CCAB COc1ccccc1C(=O)N[C@@H]1C[C@H](O)[C@@H](CO)C1 107286437 PVJLLNZYCYYVSV-SCVCMEIPSA-N 265.309 0.557 0 40 CCAB CC(=O)c1ccc(OC[C@H](O)CN2CCN(C)CC2)cc1 20347355 TXSGYJHDWHOWSQ-OAHLLOKOSA-N 292.379 0.876 0 40 CCAB CC(=O)N(C)[C@H]1CCN(c2ccn3nccc3n2)C1 1888856654 RFHAAPXONMTDEB-NSHDSACASA-N 259.313 0.786 0 40 CCAB O=C(c1ccc(F)c(F)c1)N1CC(N2C(=O)CNC2=O)C1 245093461 ROLODFGWPURSGJ-UHFFFAOYSA-N 295.245 0.341 0 40 CCAB CC(C)C(=O)N1CCO[C@@]2(COCC(=O)N(C(C)C)C2)C1 2037983787 FZYMFICNZUTOGW-HNNXBMFYSA-N 298.383 0.507 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCc3onc(CO)c3C2)on1 2055730003 PGXFGFKPWWHSHS-MRVPVSSYSA-N 277.280 0.751 0 40 CCAB Cc1noc(C[C@H]2C[C@H]3CN(C(=O)C4CC4)C[C@H]3O2)n1 2055716073 WWOYNRRIFWBXOP-QJPTWQEYSA-N 277.324 0.946 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2cnn(C)c2)C[C@@H](C)O1 40528002 UZUJTWGEJAECQS-DTORHVGOSA-N 259.331 0.218 0 40 CCAB CCCCCCNC(=O)NCCNS(C)(=O)=O 29726369 PDPCQPAKSZJQBB-UHFFFAOYSA-N 265.379 0.415 0 40 CCAB CC(C)(C)c1nc(CNC(=O)Cn2cnnn2)cs1 69487538 YCZIXXWDDBEWRE-UHFFFAOYSA-N 280.357 0.744 0 40 CCAB CCOc1ccc(S(=O)(=O)N[C@H]2CCNC2)cc1 52093561 HYPJBNJQAADRTR-JTQLQIEISA-N 270.354 0.726 0 40 CCAB CC(C)[C@H](NC(=O)N[C@@H](C(=O)O)C(C)C)C(=O)O 1674927 HAQWTQZRCQINBZ-OCAPTIKFSA-N 260.290 0.504 0 40 CCAB Cc1cccc(NC(=O)C[C@H](NCCO)C(=O)O)c1 2697456 ZQKQLLOWSGCRPO-NSHDSACASA-N 266.297 0.359 0 40 CCAB C=Cn1nnc(NC(=O)COc2ccc(OC)cc2)n1 10119681 UNBAKKATFDJLIT-UHFFFAOYSA-N 275.268 0.800 0 40 CCAB Cc1ccc(C(=O)NCC(=O)NCC(=O)NC(C)C)cc1 9503668 CETWIEFRDSSVDP-UHFFFAOYSA-N 291.351 0.366 0 40 CCAB CC(=O)Nc1ccc(C(=O)N(C)CC(=O)O)cc1 37438119 KEPFQWSPXCGHHZ-UHFFFAOYSA-N 250.254 0.802 0 40 CCAB CCN1CCOC(=O)[C@@H]1CC(=O)NCc1ccccc1 54670562 XFFUZTVVSJBHAO-ZDUSSCGKSA-N 276.336 0.940 0 40 CCAB COCCNC(=O)CNC(=O)/C=C/c1ccccc1 24762009 RFLFMPAJRWNBIP-BQYQJAHWSA-N 262.309 0.579 0 40 CCAB COC[C@H](C)S(=O)(=O)N1C[C@@H]2CCCN2C[C@@H]1C 106913239 FPSBMJJULBBPPA-SRVKXCTJSA-N 276.402 0.520 0 40 CCAB CCCn1nnnc1CN1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 107147159 LPGJORNNBBSYPE-NNYUYHANSA-N 263.345 0.692 0 40 CCAB C[C@]12CO[C@]3(C(=O)NN4CCOCC4)C[C@@H]1CC[C@@]23C 100867251 VPHGUQVUUWLQJK-MXAVVETBSA-N 280.368 0.945 0 40 CCAB Cc1noc2ncn(CC(=O)N3CCCCC3)c(=O)c12 35507390 FGWVOQHZGAFYQM-UHFFFAOYSA-N 276.296 0.705 0 40 CCAB O=C(c1cnccn1)N1CCN(c2nccs2)CC1 22320705 KROMGXMUJUNABY-UHFFFAOYSA-N 275.337 0.896 0 40 CCAB C[C@]1(c2ccc(Cl)s2)NC(=O)N(CC(N)=O)C1=O 60374855 ZKHNIAPBQJXVKE-SNVBAGLBSA-N 287.728 0.654 0 40 CCAB COc1cc(C(=O)O)c(N(C)S(C)(=O)=O)cc1OC 22251217 FOUPYUVIPYZXIQ-UHFFFAOYSA-N 289.309 0.798 0 40 CCAB O=c1oc(-c2cccs2)nn1CN1CCOCC1 12942607 CXXJXBLZICZFSI-UHFFFAOYSA-N 267.310 0.855 0 40 CCAB CCN1CCO[C@H](CNc2cc(C)nc3ncnn23)C1 69658699 WMZVYGCUDGNTER-LLVKDONJSA-N 276.344 0.565 0 40 CCAB Cn1c(=O)c2[nH]c(-c3cccc(O)c3)nc2n(C)c1=O 4019690 UZPPSCQEEUUJSB-UHFFFAOYSA-N 272.264 0.333 0 40 CCAB C[C@@]1(c2ccccc2F)NC(=O)N(CCC(N)=O)C1=O 49443824 ACRMNVPNPNUUAN-ZDUSSCGKSA-N 279.271 0.468 0 40 CCAB C[C@](O)(CNC(=O)c1cccc(Cl)c1)C(=O)O 90276341 AACUGXZCJSLQHY-NSHDSACASA-N 257.673 0.905 0 40 CCAB Cn1c(=O)c(CN2CCNCC2)cc2ccccc21 19370157 HEGYDBJJTRZJRT-UHFFFAOYSA-N 257.337 0.944 0 40 CCAB O=C(O)c1[nH]nc(-n2cnnc2)c1Br 19737395 OMSKSPFEOHQLHI-UHFFFAOYSA-N 258.035 0.451 0 40 CCAB C[C@@H](C(N)=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1 71833221 MNYLZKJOFYRTCC-NSHDSACASA-N 293.342 0.386 0 40 CCAB Cc1cnn([C@@H](C)[C@@H](C)NCCCNS(C)(=O)=O)c1 71882190 ZUBKQTSSDCZYOG-NEPJUHHUSA-N 288.417 0.670 0 40 CCAB Cc1nc2n(n1)C[C@H](NCC(=O)Nc1cc(C)on1)CC2 72268052 SUWVKCRXUYEFDP-SNVBAGLBSA-N 290.327 0.426 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@@H]2CCc3nccn3C2)n1 97197898 TUSSVUXBSVAUJU-GFCCVEGCSA-N 273.340 0.828 0 40 CCAB Cc1cc(S(=O)(=O)N2CC[C@@H](N)C2)ccc1F 76313405 ZCFXHCVUDWACHS-SECBINFHSA-N 258.318 0.856 0 40 CCAB CC(C)CC[C@@](C)(O)CNS(=O)(=O)N(C)C 95433166 DAHKWVGVQGSVKG-SNVBAGLBSA-N 252.380 0.570 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)c3csnn3)CCO2)n1 78888604 IRBBMLFDIZDBDT-QMMMGPOBSA-N 280.313 0.178 0 40 CCAB CC[C@@H]1CN(c2cc(C)nc(N)n2)CCN1CCOC 75128544 ILRHDHUBVDBXKN-GFCCVEGCSA-N 279.388 0.914 0 40 CCAB CCOCCN1CCN(c2cc(C)nc(N)n2)CC1 75128542 AWXDBZNZSNBGOQ-UHFFFAOYSA-N 265.361 0.526 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N(C)[C@H]1C 71255574 LAYGCYSGPGGRFL-VLEAKVRGSA-N 285.340 0.637 0 40 CCAB Cc1ccc(C(=O)C(NC(=O)CF)NC(=O)CF)cc1 226761817 RSFORWOHWHVGNV-UHFFFAOYSA-N 284.262 0.675 0 40 CCAB Nc1c(C(=O)O)cnc(=O)n1CCc1ccccc1 222634276 ONWMQDPOKBVNJE-UHFFFAOYSA-N 259.265 0.766 0 40 CCAB c1cn(CCCNc2cc(N3CCOCC3)ncn2)nn1 225485098 LZCBPUXHUBBEED-UHFFFAOYSA-N 289.343 0.407 0 40 CCAB CCOC(=O)C(C(=O)OCC)C(=O)[C@@H]1CCCO1 87803196 ZIIODZIASPBTOI-QMMMGPOBSA-N 258.270 0.477 0 40 CCAB CNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225077669 IXCVQMFRQSTMOY-UHFFFAOYSA-N 298.349 0.699 0 40 CCAB COCCN1C[C@@H]2CN(C(=O)CC3CC3)C[C@@H]2C1=O 96244992 JVHJVKDQJXNZKB-NEPJUHHUSA-N 266.341 0.350 0 40 CCAB O=C1[C@H]2CN(c3cnccn3)C[C@H]2CN1CC1CC1 96080647 JEMWCBYQUJOBNW-RYUDHWBXSA-N 258.325 0.781 0 40 CCAB Nc1ccc(F)cc1CN1CCN(CCO)CC1 95932361 JBSJBKDOQFVJID-UHFFFAOYSA-N 253.321 0.518 0 40 CCAB CN1CCOCC12CCN(Cc1cnn(C)c1)CC2 96226202 IHYZNRRYKJIDRU-UHFFFAOYSA-N 264.373 0.717 0 40 CCAB CCS(=O)(=O)N1CCn2c(Cn3cccn3)cnc2C1 96061823 QQEVNXSXHBIHQS-UHFFFAOYSA-N 295.368 0.293 0 40 CCAB O=C(NCCc1nc2cc(F)ccc2[nH]1)[C@H]1CCNC1 237720535 XGOJPZYQSLOLCC-VIFPVBQESA-N 276.315 0.970 0 40 CCAB CC(C)[C@@H]1CN(C(=O)Cn2cnnn2)CCS1 96432276 HVVQDBLBUQOWRC-VIFPVBQESA-N 255.347 0.273 0 40 CCAB NC(=O)[C@@]1(c2cnccn2)CCCN1Cc1cncnc1 257249708 JJKSGQUUYDWPRP-AWEZNQCLSA-N 284.323 0.243 0 40 CCAB CO[C@H]1CN(C(=O)C2CCNCC2)CC[C@@]12CCCO2 257237171 HFLCOCKLGVXVFP-ZFWWWQNUSA-N 282.384 0.783 0 40 CCAB COCC(=O)N1CCC(C)(c2ncc(C(N)=O)s2)CC1 257279171 OFIPEAUCEKXACV-UHFFFAOYSA-N 297.380 0.769 0 40 CCAB CO[C@H]1CN(C(=O)c2cn(C)cn2)C[C@@]12CCCO2 257271257 MXONHBAXQWYLGM-AAEUAGOBSA-N 265.313 0.440 0 40 CCAB O=C(O)CN1CCC[C@](O)(COc2ccccc2)C1 585269315 OXVVWZDBXCPVOI-CQSZACIVSA-N 265.309 0.977 0 40 CCAB O[C@@H]1[C@H](O)COC[C@H]1CNCCCc1ccccc1 585287299 XGTILNUEMWDPQM-KFWWJZLASA-N 265.353 0.577 0 40 CCAB NS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1 72266507 GMBCPFPNESHHLO-UHFFFAOYSA-N 270.310 0.296 0 40 CCAB in-vitro CO[C@@H]1CCN(C(=O)c2ccnc(C)c2)C[C@H]1CC(N)=O 1615144047 INKZWMVSTRSQJG-CHWSQXEVSA-N 291.351 0.743 0 40 CCAB Nc1ncnc(Nc2ccc(S(=O)(=O)O)cc2)n1 1736637 YBRAXUZRHJNYFM-UHFFFAOYSA-N 267.270 0.444 0 40 CCAB in-vitro O=C(NC[C@H]1CCCO1)NCC1(O)CCOCC1 225555418 ACHSYXHETPBDBU-SNVBAGLBSA-N 258.318 0.006 0 40 CCAB COC(=O)c1c2c(nc3c1c(O)nc(=O)n3C)CCC2 1848350189 OKRIXTLIHWPSOP-UHFFFAOYSA-N 275.264 0.309 0 40 CCAB CC1(C)O[C@H]2CO[C@]3(CNO)OC(C)(C)O[C@@H]3[C@@H]2O1 5742086 NYZLPOJPONCKGW-FNOROQBZSA-N 275.301 0.363 0 40 CCAB CC[C@@H](C(N)=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 5368562 CEQVHQPNJCLMJH-SVSWQMSJSA-N 250.298 0.281 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)/C(=C/C(C)C)NC(C)=O 5374292 LGAKADQGRWTJDJ-KGTBHZDVSA-N 282.340 0.826 0 40 CCAB Cc1cncc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889068109 PCCBYCDRHUOFOC-NSHDSACASA-N 262.313 0.269 0 40 CCAB COCCn1cnc2c(N3C[C@H]4CNC[C@@H]4C3)ncnc21 2086872211 HKWYJHMESRIOTR-GHMZBOCLSA-N 288.355 0.128 0 40 CCAB CC(=O)Nc1sc2c(c1C(N)=O)CCN(C(C)=O)C2 4280364 QDSRHEVCDLKHBH-UHFFFAOYSA-N 281.337 0.710 0 40 CCAB CC(=O)N1CCC(C(=O)N(C)C)(n2cccn2)CC1 2055772626 GXVMTWHAERMZGY-UHFFFAOYSA-N 264.329 0.309 0 40 CCAB COC[C@](C)(CNC(=O)c1cn(C)nc1OC)OC 575612693 NUNYERWTSQGHRI-LBPRGKRZSA-N 271.317 0.210 0 40 CCAB COCCNC(=O)NC[C@H](OCCO)c1cccs1 585150716 CPSXPJLBPTWKPI-JTQLQIEISA-N 288.369 0.744 0 40 CCAB CCOC(=O)N1CCN(C[C@@H](O)C(F)(F)F)CC1 20405131 UTMLEEZWYTYXOD-MRVPVSSYSA-N 270.251 0.684 0 40 CCAB Cc1ccn2c(=O)c(C(=O)NC[C@H]3CCCO3)cnc2c1 40535369 ZCKIHDZYFHKOAH-LLVKDONJSA-N 287.319 0.912 0 40 CCAB Cn1ncc2c(N3CCCC3)nc(NCCO)nc21 20745396 AFGGGSIYCGXXQY-UHFFFAOYSA-N 262.317 0.368 0 40 CCAB C[C@H]1C[C@@H]1C(=O)OCC(=O)NC(=O)NCc1ccco1 2640330 UDWDRPWFRONUER-WPRPVWTQSA-N 280.280 0.805 0 40 CCAB Cn1c(=O)ccn(CC(=O)N2CCc3ccccc32)c1=O 32651768 GBIVXXJCFBYZMA-UHFFFAOYSA-N 285.303 0.136 0 40 CCAB CN(C)c1nc(NN)nc(NCc2ccccc2)n1 3157871 SQFNQUKMXBASSM-UHFFFAOYSA-N 259.317 0.835 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccc2c(c1)OCO2 4497879 UBBHHZLVFRVQGM-MRVPVSSYSA-N 280.280 0.241 0 40 CCAB CCc1ccc(C(=O)O[C@H]2CC(=O)N(CC(N)=O)C2)cc1 70009863 IRVNCVLVYYVXSH-LBPRGKRZSA-N 290.319 0.492 0 40 CCAB CN(C)CCNC(=O)CNc1nc(Cl)nc2[nH]cnc12 9047672 KNQRCSJKKXGCOA-UHFFFAOYSA-N 297.750 0.096 0 40 CCAB CS(=O)(=O)NCCc1ccc(C(=O)NCC2CC2)cc1 22831759 UNOXJRGSGRZFCB-UHFFFAOYSA-N 296.392 0.918 0 40 CCAB CCN(CC)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 12460446 LOFXKPVSYDBSKT-UHFFFAOYSA-N 289.335 0.948 0 40 CCAB CCn1c(CN2CCNC(=O)C2)nc2ccccc2c1=O 57605128 XHJGQGZKBSLOTD-UHFFFAOYSA-N 286.335 0.348 0 40 CCAB C[C@H]1CN([C@H](C)c2nc(N)nc(N(C)C)n2)CCO1 106034345 GHSRHQFLFNCMEQ-DTWKUNHWSA-N 266.349 0.302 0 40 CCAB O=C(O)CCC(=O)NCC(=O)c1ccccc1F 57218715 DTKPEFCOFMCEED-UHFFFAOYSA-N 253.229 0.989 0 40 CCAB in-vitro COCCNC(=O)C(=O)N[C@H](C)c1ccc(F)cc1 22540473 LHLQBQUNSHBKIB-SECBINFHSA-N 268.288 0.766 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N(C)C1CCNCC1 36300112 DETGDAJDHOOHMO-UHFFFAOYSA-N 272.374 0.399 0 40 CCAB COCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O 3313208 FGUMUZKTCACZCX-UHFFFAOYSA-N 290.323 0.377 0 40 CCAB CN(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O 22606626 MIFSGMXHFFKDDR-UHFFFAOYSA-N 282.365 0.463 0 40 CCAB Cc1cc(C)n(CC(=O)N2CC[C@@](C)(C(=O)O)C2)n1 62914037 FGKJAVDYVONWFQ-CYBMUJFWSA-N 265.313 0.823 0 40 CCAB COC(=O)c1nnn(-c2nc(C)cc(C)n2)c1C(=O)OC 4089743 AQZRVEIQCNDSPC-UHFFFAOYSA-N 291.267 0.247 0 40 CCAB Cc1noc(C)c1CNC(=O)C[C@H]1CCS(=O)(=O)C1 65516385 ATOIYRVDPQJWDX-SNVBAGLBSA-N 286.353 0.732 0 40 CCAB CN(C)C(=O)[C@@H]1CC[C@H](CN[C@H]2CCSC2)O1 110706579 CRHODXHDSISPEB-AXFHLTTASA-N 258.387 0.717 0 40 CCAB Cn1nnc2c1CCN[C@@H]2COCCN1CCCC1 306131725 KNVYXMOOSFCLOZ-LLVKDONJSA-N 265.361 0.114 0 40 CCAB CC(C)OCCS(=O)(=O)NC1(CN)CCCC1 93664672 MWFZODYKITZXRA-UHFFFAOYSA-N 264.391 0.602 0 40 CCAB CNC(=O)CC(=O)OCC(=O)c1ccc(OC)c(OC)c1 97164510 BDEQDHTYENNYBK-UHFFFAOYSA-N 295.291 0.566 0 40 CCAB CC(=O)N1CCN(CCNC(=O)OC(C)(C)C)CC1 95953710 FZVKQCGPOZFKPB-UHFFFAOYSA-N 271.361 0.675 0 40 CCAB Cc1nnc(O)c(C(=O)NC[C@H]2CCC[C@H]2O)c1C 89160058 QDQILUNNFZTMFX-NXEZZACHSA-N 265.313 0.690 0 40 CCAB NCCn1cc(C(=O)N[C@@H]2COc3ccccc32)nn1 89709304 SUKMYQAJFFMRDB-LLVKDONJSA-N 273.296 0.100 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(CO)CO 218014393 CHYYLLUPMFXCBW-QWRGUYRKSA-N 256.323 0.168 0 40 CCAB Cc1cc(N2CCO[C@@](C)(C(=O)N(C)C)C2)ncn1 72379627 AZLPTTFXAFQEBV-CYBMUJFWSA-N 264.329 0.469 0 40 CCAB CC(C)N1CCN(C(=O)c2cncs2)[C@@H](C(N)=O)C1 72368432 DLKVBNSDYHOIDF-SECBINFHSA-N 282.369 0.163 0 40 CCAB Cc1nc([C@H]2CCCN(C(=O)c3cnccn3)C2)cc(=O)[nH]1 72363952 MEGAJRMMJFUZQS-NSHDSACASA-N 299.334 0.888 0 40 CCAB Cc1cncc(C2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)n1 72385606 PLMLFVRSNKEEIZ-UHFFFAOYSA-N 299.334 0.888 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(CN)CN 218023852 KHBDGLZRRXTTKR-RYUDHWBXSA-N 268.382 0.491 0 40 CCAB CN(C)CCCn1ccc2c(nnc3ccnn32)c1=O 40388018 QVQZWCREFIKAAY-UHFFFAOYSA-N 272.312 0.391 0 40 CCAB NC(=O)c1cc([C@@H]2CCCCN2C(=O)[C@@H]2CCOC2)n[nH]1 225557040 UDWVGYGJGQCFII-SKDRFNHKSA-N 292.339 0.599 0 40 CCAB CC(=O)N1CCOC[C@]2(CN(CC3CC3)CCO2)C1 96049921 HYFAECXKCREFNA-AWEZNQCLSA-N 268.357 0.346 0 40 CCAB CC[C@@H](Oc1ccccc1C)C(=O)NCC(N)=O 96454175 AHYOZNYCXTUTPY-SNVBAGLBSA-N 250.298 0.754 0 40 CCAB Cc1cc(O)cc(=O)n1CC(=O)NCc1ccccn1 96230879 CZMYSTNNMHPZQI-UHFFFAOYSA-N 273.292 0.574 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2CN(Cc3cccnc3)C[C@@H]2C1 96053773 LRTZUDFKSIWYMG-OKILXGFUSA-N 295.408 0.795 0 40 CCAB Cn1cc(N2C[C@@H](C(=O)N3CCCCC3)CC2=O)cn1 96192237 NXKUSQNROONHIY-NSHDSACASA-N 276.340 0.786 0 40 CCAB CNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]21 96058277 WMWOHYDQGBXMBI-HZSPNIEDSA-N 292.383 0.393 0 40 CCAB CN1CCO[C@H](C(=O)N2CC[C@H]3CC[C@@H](C2)N3C)C1 245289808 FGCACGOHKAUXST-AGIUHOORSA-N 267.373 0.012 0 40 CCAB CN(C)C(=O)c1nc(N(C)C)c(Cl)c(N(C)C)n1 255189107 NTLLARRWHRRHDY-UHFFFAOYSA-N 271.752 0.964 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2ncccc2C)CCO1 257261817 LIXGVOSIHBKTLB-CQSZACIVSA-N 277.324 0.367 0 40 CCAB CC(C)CO[C@H](C)C(=O)N[C@H]1CCCCNC1=O 42480545 VXVOWUFQAYGASC-MNOVXSKESA-N 256.346 0.832 0 40 CCAB CC(=O)N1CCN(C)[C@H](C(=O)Nc2cccnc2)C1 257297172 RGEUWYPYUBWNDP-LBPRGKRZSA-N 262.313 0.183 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(CC2(O)CCCC2)CCO1 585282511 FLMNMXXDTILJJM-CYBMUJFWSA-N 270.373 0.471 0 40 CCAB COc1ccccc1S(=O)(=O)NC[C@H]1CCCNC1 44502126 BHSNZFGROBXXPC-NSHDSACASA-N 284.381 0.973 0 40 CCAB CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43 72320481 LEYGRBGYJYVHJL-YTUTVLINSA-N 292.287 0.922 0 40 CCAB biogenic,in-vitro COCCNC(=O)N1CCC(Cn2cccn2)CC1 85436396 MNMPZZLFNQFERS-UHFFFAOYSA-N 266.345 0.951 0 40 CCAB CCOCC(=O)N1CCC(CN2CCN(C)C[C@@H]2C)CC1 85468075 DXLBWPKWBLQOKW-AWEZNQCLSA-N 297.443 0.897 0 40 CCAB CS(=O)(=O)Nc1cnn(C[C@H]2CCCCO2)c1 390828002 NFHRENZSTHTCJT-SNVBAGLBSA-N 259.331 0.824 0 40 CCAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(N)=O 26744211 RWBSMUWADZQLGU-UHFFFAOYSA-N 298.364 0.969 0 40 CCAB C[C@H](O)C(=O)N[C@@H](C(=O)O[C@H](C)C(=O)O)c1ccccc1 2060999933 WHYBAOGBAGPFFW-IQJOONFLSA-N 295.291 0.241 0 40 CCAB CN1CC[C@]2(CCCN(C(=O)c3csnn3)C2)C1=O 1614930806 ZAGOQEMENAHWSF-LBPRGKRZSA-N 280.353 0.623 0 40 CCAB COC(=O)[C@H](C)Oc1ccc(NC(=O)CO)cc1 114673160 XNAFXVGVPKNPGA-QMMMGPOBSA-N 253.254 0.558 0 40 CCAB CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2(F)CCC2)O1 1565542137 UKBMJXYXKLJXDQ-MXWKQRLJSA-N 284.331 0.773 0 40 CCAB CC(C)OCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 4064040 BLTYHKOYVOKCHR-NWJSVONSSA-N 295.335 0.668 0 40 CCAB biogenic O[C@H](COCCOc1ccc(F)cc1)CN1CCOCC1 38642101 WAQKVWPROBHJLT-AWEZNQCLSA-N 299.342 0.914 0 40 CCAB O=C1NC(=O)[C@@H]2CN(c3ncnc4ccc(F)cc34)C[C@@H]12 2298188894 AJJKBRBLOZJUHM-NXEZZACHSA-N 286.266 0.478 0 40 CCAB Cc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(N)=O)S2 27028198 TTZGNYBGCUGRKJ-VHSXEESVSA-N 275.337 0.831 0 40 CCAB CCOC(=O)[C@]1(C)Oc2cc(N)ccc2NC1=O 34395953 DSSFKLOXGXWHRB-GFCCVEGCSA-N 250.254 0.922 0 40 CCAB O=C1CN(Cc2cnn(-c3ccccc3)n2)CCN1 40540077 DUUNRKKHXJQVEZ-UHFFFAOYSA-N 257.297 0.199 0 40 CCAB CN(C(=O)c1ccccc1O)[C@@H]1CCS(=O)(=O)C1 11639255 MQHDAFFCZOQSJW-SECBINFHSA-N 269.322 0.651 0 40 CCAB COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1N 19399350 ZOQVZECSCJTCAL-VIFPVBQESA-N 284.337 0.194 0 40 CCAB in-vitro COC(=O)[C@H]1c2ccccc2CC(=O)N1NC(C)=O 1568808 XPKPAJXNCLKOKL-GFCCVEGCSA-N 262.265 0.337 0 40 CCAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1 3911286 PKBOQYMJBKCFPT-NFFDBFGFSA-N 285.299 0.800 0 40 CCAB NC[C@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 41161838 JIPFTRVLRGLMKZ-LBPRGKRZSA-N 252.289 0.554 0 40 CCAB COc1ccc(N[C@H]2CC(=O)N(C)C2=O)cc1OC 102615957 SVGPDRZRNOTXGO-VIFPVBQESA-N 264.281 0.873 0 40 CCAB CN(CC(=O)N1CCCC1)S(=O)(=O)c1cccnc1 41748492 IAUGSJLVIXYFKI-UHFFFAOYSA-N 283.353 0.325 0 40 CCAB CCc1ccc(OCC(=O)N2C[C@@H](O)C[C@@H]2C(=O)O)cc1 37449736 DURUOLSKSKPYCL-WCQYABFASA-N 293.319 0.674 0 40 CCAB Cn1cc(CN2CCO[C@@H]3[C@H](CO)CC[C@H]32)cn1 107803738 FYSBOQUOJXQKJR-YNEHKIRRSA-N 251.330 0.392 0 40 CCAB Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)nc1 24749755 KTHZPYDYGIOROM-UHFFFAOYSA-N 288.307 0.646 0 40 CCAB Cc1nc(N(C)C[C@H](O)CO)c2ccsc2n1 55270359 HSUQMKLXYFCBCV-QMMMGPOBSA-N 253.327 0.789 0 40 CCAB C[C@@]1(C(=O)NC(=S)Nn2cnnc2)CC1(Cl)Cl 3257367 NVVCAKVKVFQZHT-ZETCQYMHSA-N 294.167 0.807 0 40 CCAB NC(=O)C1CCN(Cn2c(=O)oc3ccccc32)CC1 12601668 KINGDWXBLPESCS-UHFFFAOYSA-N 275.308 0.749 0 40 CCAB Cc1noc(CN2C(=O)N[C@](C)(c3ccco3)C2=O)n1 28179501 RQFMRWJQJOCKLI-GFCCVEGCSA-N 276.252 0.938 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)[C@H](C)n1cncn1 48433524 QEANLADFJBMJDA-WDEREUQCSA-N 252.318 0.724 0 40 CCAB CC(C)OCc1ccc(CNC(=O)Cn2cnnn2)cc1 49134045 ORVUMQPWXUJNOT-UHFFFAOYSA-N 289.339 0.915 0 40 CCAB Cc1oc(C)c(C(=O)OCC(=O)N2CCNC2=O)c1C 8420577 ZKXMTRUIYFLKQE-UHFFFAOYSA-N 280.280 0.913 0 40 CCAB Cc1cnn(C2CN([C@H](C)C(=O)NC[C@@H]3CCCO3)C2)c1 69599026 ILVOQWANIVEQLO-OCCSQVGLSA-N 292.383 0.732 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)CCSC)CC1 69901708 QUWNNXUUCMJZLY-NSHDSACASA-N 260.403 0.655 0 40 CCAB C[C@@H](CNS(=O)(=O)NC1CC1)N1CCC[C@@H](C)C1 96012601 UJMIFOKXHLYUNB-MNOVXSKESA-N 275.418 0.693 0 40 CCAB Cc1cccc(-n2c(=O)[nH]c(C)c(CC(=O)O)c2=O)c1 20156475 HQXZJLJYLKXHSK-UHFFFAOYSA-N 274.276 0.770 0 40 CCAB O=C(C[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCc2nccn2C1 72278592 IKVBZPRZPZERHL-GHMZBOCLSA-N 297.380 0.139 0 40 CCAB CN1CCO[C@H](CNCC(=O)NC2CCCCCC2)C1 72267986 JHTGEEKDPNDJGH-CQSZACIVSA-N 283.416 0.746 0 40 CCAB CN1CCO[C@@H](CNC[C@H](O)COc2ccc(F)cc2)C1 71877193 UZEUBKOZWDBLBJ-ZFWWWQNUSA-N 298.358 0.486 0 40 CCAB C[C@@H](C(=O)N1CCC[C@@H](n2cncn2)C1)n1cccn1 72234853 YIQPUVHJWZDAEC-NWDGAFQWSA-N 274.328 0.899 0 40 CCAB CC(C)CN1C[C@H](C(=O)Nc2ccn(C)n2)CC1=O 29779356 ZAAWOJJLEYAKLX-SNVBAGLBSA-N 264.329 0.863 0 40 CCAB CCCc1noc(CSc2n[nH]c(=O)n2C)n1 73717526 ZGCTUGCJGGNJQH-UHFFFAOYSA-N 255.303 0.736 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1n2C(=O)CC2(CCCC2)C1 95944231 IFQNTHUVPMANDZ-UHFFFAOYSA-N 288.307 0.570 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@@H](c2cc(C)[nH]n2)C1 89272279 YEKWOORHEWVFAQ-LLVKDONJSA-N 299.396 0.859 0 40 CCAB CCOC(=O)N1CCN(c2nc(C)cc(N)n2)CC1 75172830 OBAZEEGALBSTGH-UHFFFAOYSA-N 265.317 0.646 0 40 CCAB COC(=O)CCNC(=O)CCN(C)Cc1cnc(C)s1 89730074 FQZIHFPSCRKADL-UHFFFAOYSA-N 299.396 0.953 0 40 CCAB CCOc1ccc(CNC(=O)C(=O)NCCCO)cc1 408707137 KJKYZHUMODQOQI-UHFFFAOYSA-N 280.324 0.200 0 40 CCAB CNC(=O)c1ccc(N2C(=O)c3cnncc3C2=O)cc1 33941709 ZJVGYZDNAMXYBU-UHFFFAOYSA-N 282.259 0.637 0 40 CCAB COC[C@@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccccc1 217980811 VRYPQHDHCQHBJK-PWSUYJOCSA-N 270.306 0.950 0 40 CCAB CC(=O)N1CCC(c2nnc3n2CCN(C)C3)CC1 72352910 BRKAKKMYFBUOHT-UHFFFAOYSA-N 263.345 0.449 0 40 CCAB Cc1nc2ccccc2c(=O)n1CCC(=O)NC(N)=O 71854842 WJMNQVYGFUWWQW-UHFFFAOYSA-N 274.280 0.290 0 40 CCAB CNc1nccnc1[C@@H]1CCCN1S(C)(=O)=O 72381700 FBCLSOLLIKYCGC-QMMMGPOBSA-N 256.331 0.615 0 40 CCAB CN1CCN(C(=O)c2cccc(-c3nnnn3C)c2)CC1 40773300 ZVKCWBXKUHAGNZ-UHFFFAOYSA-N 286.339 0.265 0 40 CCAB COc1cccc(C(=O)N[C@@H]2C[C@@H](CO)[C@H](O)C2)c1 85468653 NBCDRFLWZWYOSD-DMDPSCGWSA-N 265.309 0.557 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)Nc1cccc(OC)c1 48904301 YPDDNBYBRKDSJP-UHFFFAOYSA-N 286.353 0.915 0 40 CCAB C[C@@H]1C(=O)NC[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]21 96066499 QEOYGTDZDASHOE-NHCYSSNCSA-N 295.364 0.084 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)CNC(=O)c2ccnn2C)C1 96192312 BFKRIYJCZXNCRU-QWRGUYRKSA-N 278.356 0.654 0 40 CCAB O=C(NCCc1n[nH]c(=O)[nH]1)C1CCCCCC1 96449144 UMBBLTCWCWSKJU-UHFFFAOYSA-N 252.318 0.727 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCc2nc(C(C)C)no2)[C@H]1O 257249644 JJFAWUMGNGKYLP-GIPNMCIBSA-N 297.355 0.780 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)NC[C@H]2CCCS2)C1 252499584 SBOVSSRGKUWMHX-ZJUUUORDSA-N 292.426 0.711 0 40 CCAB COCCC(=O)N1CC[C@@]2(CCCO2)[C@@H](OC)C1 257258386 KTQMHZIOGLHPEM-AAEUAGOBSA-N 257.330 0.819 0 40 CCAB Cn1c(=O)[nH]c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)O)C3)cc21 263207062 KVQXNZOXKQZXGF-DTORHVGOSA-N 289.291 0.460 0 40 CCAB NC(=O)CN1CCCN(c2ncnc3sccc23)CC1 49321098 YFWHEBZSKHBFSP-UHFFFAOYSA-N 291.380 0.689 0 40 CCAB Cc1cc(C(=O)N2CCN(C3CCOCC3)CC2)on1 81035344 OKAGLMJZRZQSAV-UHFFFAOYSA-N 279.340 0.920 0 40 CCAB O=C(c1ccccc1F)N1CC[C@H](N2C(=O)CNC2=O)C1 585331127 CJPFIWIRLVYKHK-VIFPVBQESA-N 291.282 0.592 0 40 CCAB Cc1cccc(C)c1NC(=O)CN1CCS(=O)(=O)CC1 96444093 QCJBMGJERWKSFO-UHFFFAOYSA-N 296.392 0.972 0 40 CCAB O=C1CC(C[C@@H](O)[C@@H]2CCCC[C@@H]2O)CC(=O)N1 5049353 ZNHZJIRFHQDYLH-OUAUKWLOSA-N 255.314 0.341 0 40 CCAB COc1cc2[nH]c(=O)n(CCC(=O)O)c(=O)c2cc1OC 12898656 OSWXZBUKZRJEIS-UHFFFAOYSA-N 294.263 0.182 0 40 CCAB biogenic Cc1ncc(C(=O)NCCCN2CCOCC2)c(C)n1 19937136 UTJOGWODSUUZGT-UHFFFAOYSA-N 278.356 0.546 0 40 CCAB Cc1noc(C)c1CC(=O)N1CC[C@](O)(CN(C)C)C1 257209296 BPUSYUWTYFRDSP-AWEZNQCLSA-N 281.356 0.359 0 40 CCAB Cn1ccn(-c2ccc3c(c2)OCCO3)c(=O)c1=O 2086939560 KNIPIKVEOGTWPH-UHFFFAOYSA-N 260.249 0.307 0 40 CCAB Cc1nonc1NC(=O)[C@@H](C)n1nc2c(cc1=O)CCC2 585150166 DRJFUCOBVDSFBV-MRVPVSSYSA-N 289.295 0.623 0 40 CCAB CN(C(=O)c1cccn(C)c1=O)[C@@H]1COC[C@H]1F 585297555 GOXCCKKIJNXSSV-NXEZZACHSA-N 254.261 0.194 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1cccc2cn[nH]c12 30872727 RYDJATCIKACZQZ-QMMMGPOBSA-N 260.297 0.817 0 40 CCAB Cc1ccc(/C=C/C(=O)N2CCN(S(C)(=O)=O)CC2)o1 40480842 RQGYLBRRTVPBGF-AATRIKPKSA-N 298.364 0.705 0 40 CCAB O=C(NCc1ccccc1Cl)[C@H]1C[C@H](O)CN1 20434072 CYOMELBLAYXDLS-GXSJLCMTSA-N 254.717 0.679 0 40 CCAB O=C(N[C@@H]1CCOc2ccccc21)[C@H]1C[C@H](O)CN1 37032512 BSDHOOLTQBRIQV-MVWJERBFSA-N 262.309 0.349 0 40 CCAB C[C@H](CCCN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O 1438932 GQWVSMZIXHLFQM-SNVBAGLBSA-N 276.292 0.253 0 40 CCAB O=S(=O)(O)Cc1ccc(CS(=O)(=O)O)cc1 1764974 AAKPRFWJAGQILF-UHFFFAOYSA-N 266.296 0.462 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccccc1 32769994 FVEXJHWDSKWZCE-JTQLQIEISA-N 253.323 0.851 0 40 CCAB CC1=C(I)C=C(C(=O)O)[C@@H](O)[C@H]1O 4283971 PHFNUCVOBHHQAQ-NKWVEPMBSA-N 296.060 0.442 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccco4)C(=O)[C@@H]13)O2 488850 YOOFQLMTHFOERW-DYNIEEOBSA-N 275.260 0.646 0 40 CCAB COC(=O)CCNC(=O)c1ccc2c(c1)OCCO2 32991332 YYKURBMNCWPDKT-UHFFFAOYSA-N 265.265 0.751 0 40 CCAB CCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 12232394 ATAMOBJAIDZJIS-UHFFFAOYSA-N 277.328 0.434 0 40 CCAB COCc1cccc(CNC(=O)Cn2cnnn2)c1 47026373 JFIZDMLEZITSOI-UHFFFAOYSA-N 261.285 0.136 0 40 CCAB COc1ccc(-c2nnn(CCO)n2)cc1OC 12371384 ZGAQJGBGHZGHLB-UHFFFAOYSA-N 250.258 0.350 0 40 CCAB O=C(c1nc(-c2ccncc2)no1)N1CCC(O)CC1 12323010 SHENNXHQCCXYBL-UHFFFAOYSA-N 274.280 0.729 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)CN)CC1 100178584 ZTVNEOBASCHODV-PHIMTYICSA-N 253.346 0.383 0 40 CCAB Cc1nc(CCNC(=O)c2cccc3ccnn23)cc(=O)[nH]1 72147142 IOXCDPQKWMIUMU-UHFFFAOYSA-N 297.318 0.699 0 40 CCAB O=C(NCCc1nnc2ccccn12)NC[C@H]1CCCO1 47579995 DQECTCWHMKWYNN-LLVKDONJSA-N 289.339 0.750 0 40 CCAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N(C)CC(N)=O 47629010 MURCFGHORNTULM-HXTFMFRQSA-N 293.411 0.877 0 40 CCAB O=c1n(Cc2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2C1 100930663 DOGNTWLOKKCSDT-RYUDHWBXSA-N 255.277 0.916 0 40 CCAB Cn1ccs/c1=N\C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 23684991 HMKVTSIFQKQICI-DZWDMVAFSA-N 297.405 0.968 0 40 CCAB COCCN1CCO[C@H]2CCN(C(=O)c3ccco3)C[C@@H]21 108531174 WKHRNWXJAGMOEB-STQMWFEESA-N 294.351 0.841 0 40 CCAB O=C(Cn1cnnn1)NCCOc1ccc2c(c1)CCC2 56008470 ZFZPDQUJHSHMLS-UHFFFAOYSA-N 287.323 0.357 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C(C)[C@@H]1[C@@H](C)C(=O)N2 101036000 SGHYDAIDDABXKS-XWRVAKJBSA-N 293.319 0.730 0 40 CCAB CC(=O)NCCCNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 44707265 WUBBMYWVGDPTLD-IINYFYTJSA-N 292.335 0.857 0 40 CCAB CCCS(=O)(=O)N[C@@H](CCSC)C(=O)O 21955640 WXNLMVLBOGRCAR-ZETCQYMHSA-N 255.361 0.522 0 40 CCAB Cn1c(CSc2cccc[n+]2[O-])cc(=O)n(C)c1=O 8705203 KKBNUYYWLDRQDR-UHFFFAOYSA-N 279.321 0.010 0 40 CCAB CC[C@H](C)N(CCOC)Cc1nc2c(cnn2C)c(=O)[nH]1 65415531 LXVPUBHTAQJJJI-JTQLQIEISA-N 293.371 0.904 0 40 CCAB CC(=O)N1CCN(C(=O)NCc2nc(C)cs2)CC1 65415614 AJHVKENJWPXMSI-UHFFFAOYSA-N 282.369 0.825 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2CC2)c1C 6543630 GMVDODJDMUMGBE-UHFFFAOYSA-N 294.307 0.854 0 40 CCAB CN(CC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1)C1CC1 75603859 XFMUYRCPGRUBHL-CQSZACIVSA-N 297.443 0.632 0 40 CCAB Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 6939491 FVRNGYCQLZFQSH-UHFFFAOYSA-N 259.265 0.484 0 40 CCAB COc1ccnc(N2CCN(C(=O)C(C)C)CC2)n1 15116247 WWXSVCHTOGZRQG-UHFFFAOYSA-N 264.329 0.790 0 40 CCAB CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCC[C@@H]32)C1=O 9111623 IGLDQCXWNWDXGF-MLGOLLRUSA-N 299.330 0.906 0 40 CCAB biogenic CCNC(=O)[C@H](C)NC(=O)c1ccc(OC)c(OC)c1 7643483 VAPICMOPKYQYSZ-VIFPVBQESA-N 280.324 0.958 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)[C@H]2CC=CCC2)CC1 70016095 WLRMLKZSGYYYIV-LSDHHAIUSA-N 296.411 0.884 0 40 CCAB CN(C[C@@H](O)CN)S(=O)(=O)c1cccc(Cl)c1 19685600 RMPYCAKYMIENRZ-VIFPVBQESA-N 278.761 0.280 0 40 CCAB Nc1nc(N2CCN(c3ccccn3)CC2)c2nc[nH]c2n1 9421395 PCAUNUAXCWHRFI-UHFFFAOYSA-N 296.338 0.657 0 40 CCAB Cn1ccnc1C(=O)N[C@@H]1CCCCC[C@@H]1C(N)=O 79097451 LTLLDFZXHBPOCA-VHSXEESVSA-N 264.329 0.584 0 40 CCAB CC[C@@H](C(=O)N[C@H](CO)CC(C)C)N1CCCC1=O 95441767 BIZNFCDBPBVCOI-RYUDHWBXSA-N 270.373 0.911 0 40 CCAB CC[C@](C)(CO)Nc1ncnc2c1cnn2CC(=O)OC 75105776 MUIWWCJWXPXLJU-CYBMUJFWSA-N 293.327 0.572 0 40 CCAB CCCNC(=O)C(=O)Nc1cnn(-c2ccccn2)c1 75105740 NLWGPGSZSVDIFX-UHFFFAOYSA-N 273.296 0.732 0 40 CCAB CN1CCN(C(C)(C)CNC(=O)NCc2cc[nH]n2)CC1 89761771 UGVILCKHRLMJMH-UHFFFAOYSA-N 294.403 0.235 0 40 CCAB C[C@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCO1 89894316 CTTCIXPWSNJDEY-HBNTYKKESA-N 290.385 0.382 0 40 CCAB CC(=O)N1CC(C(=O)NCCOc2ccc(F)cc2)C1 70810435 CZKQCLYUMLCTMO-UHFFFAOYSA-N 280.299 0.799 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C(=O)O 218625999 WUCPINORLLIKAH-UMNHJUIQSA-N 287.312 0.508 0 40 CCAB COCCNC(=O)c1cc(C)nc(C2CCN(C)CC2)n1 72365634 WMDRGXCHYNTCQQ-UHFFFAOYSA-N 292.383 0.970 0 40 CCAB Cc1noc(C)c1C(=O)NCCNc1cnccn1 31599245 SULUQGPLRRRJTE-UHFFFAOYSA-N 261.285 0.923 0 40 CCAB O=C(CNCCn1cccn1)N1CCO[C@@H]2CCCC[C@@H]21 71879176 YZHLGKKAEKAZNX-UONOGXRCSA-N 292.383 0.643 0 40 CCAB Cc1c[nH]nc1C1CCN(C(=O)CN(C)C)CC1 72357381 WTOQZYXNCOKXIK-UHFFFAOYSA-N 250.346 0.986 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218248635 HLHKOTFPHDAFGE-AGIUHOORSA-N 269.366 0.443 0 40 CCAB COC(=O)CN1CCO[C@H](COc2ccccc2)C1 217482940 UVASPZPSMJAFQX-ZDUSSCGKSA-N 265.309 0.939 0 40 CCAB Cc1ccc(-n2nnc(C(=O)NC[C@@H](C)O)n2)cc1 75163401 DQKUOCUJGBSJBZ-SECBINFHSA-N 261.285 0.081 0 40 CCAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(N)=O 225675651 UAJNNFMLUHZZIT-UHFFFAOYSA-N 286.353 0.363 0 40 CCAB O=C1c2ccccc2C(=O)N1CCN1CCC[C@@H](O)C1 42975593 NZKXLSFKDXKFEF-LLVKDONJSA-N 274.320 0.739 0 40 CCAB CCS(=O)(=O)N1CC[C@H]2CO[C@H](CN(C)C)[C@H]2C1 96083116 KKOWDBCPZBYTDC-SDDRHHMPSA-N 276.402 0.235 0 40 CCAB CCO[C@@H]1C[C@H]2CN(c3nncs3)CCN2C1 96249532 VIOHJBUAOSXHEH-VHSXEESVSA-N 254.359 0.838 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2C1=O 96245266 GYWAIXXODOCGSH-NEPJUHHUSA-N 290.367 0.607 0 40 CCAB O=C(c1ccnnc1)N1CCO[C@H]2[C@@H]1CC[C@@H]2CO 96249892 CDTJKUDZAHGWAM-GRYCIOLGSA-N 263.297 0.089 0 40 CCAB CC[C@H]1COCCN1C(=O)CNC(=O)c1ccoc1C 96455177 VTHZVFKXAKYJSO-NSHDSACASA-N 280.324 0.955 0 40 CCAB O=C(CO)N1CCC[C@@]2(C[C@H](Nc3cccnc3)CO2)C1 96073863 NMQGIJUYNGKKJX-DZGCQCFKSA-N 291.351 0.636 0 40 CCAB CO[C@@H]1[C@H]([C@@H](O)CO)O[C@H]2OC3(CCCCC3)O[C@H]21 247818142 GWIJXRQWFMLKAN-SVNGYHJRSA-N 274.313 0.155 0 40 CCAB COc1ccccc1CC(=O)N[C@@H]1CC[C@@H](OC)[C@@H]1O 257310741 UGIJTYRZWNPHIG-UXIGCNINSA-N 279.336 0.892 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)COc2ccc(F)cc2)[C@H]1O 257282308 OTGBAWALBFYZAV-YRGRVCCFSA-N 283.299 0.859 0 40 CCAB CCN([C@H]1CCOC2(CCN(C)CC2)C1)S(C)(=O)=O 257290924 QEVWXHPNQNDFGH-LBPRGKRZSA-N 290.429 0.911 0 40 CCAB Cc1ccc(OC[C@@]2(O)CCN(CC(=O)O)C2)cc1 585268898 CXRIBVJTMMRLOO-CQSZACIVSA-N 265.309 0.895 0 40 CCAB O=C(Cn1cncn1)N1CCC[C@H]1c1noc(C2CC2)n1 72299464 JUNDLDIEALCGGI-JTQLQIEISA-N 288.311 0.902 0 40 CCAB Cc1ccccc1CC(=O)N1CC[C@@H](S(N)(=O)=O)C1 95395535 FQJZQTFTDHDCFH-GFCCVEGCSA-N 282.365 0.427 0 40 CCAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OC)c1O 8091545 VNLCTTDMRCSQQX-XBXARRHUSA-N 278.264 0.932 0 40 CCAB COc1ccc(Cl)cc1C(=O)N1CCNC(=O)C1 12900524 LBPRUXDBRSGNBN-UHFFFAOYSA-N 268.700 0.921 0 40 CCAB CC(C)OC(=O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 17021719 XQVOJAFDOVVRBG-KZVJFYERSA-N 253.254 0.694 0 40 CCAB O=C(Nc1nc2c(s1)CNCC2)[C@H]1CCCO1 19681348 CYEFEKXQAISLCT-MRVPVSSYSA-N 253.327 0.906 0 40 CCAB CS(=O)(=O)NCC[C@@H]1CCCN1c1ncccn1 205698113 LZSILPQHCCTPLL-JTQLQIEISA-N 270.358 0.385 0 40 CCAB COc1cc(C(=O)NCC(=O)NC(C)(C)C)ccn1 19083071 DCJINKOSKQBWGP-UHFFFAOYSA-N 265.313 0.735 0 40 CCAB COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)Cn1cccn1 102746769 LEDAFFTZKHZKMI-DJIHRAIXSA-N 277.324 0.587 0 40 CCAB CC(C)[C@@H](Cn1nccn1)NC(=O)C1CCOCC1 238868131 MGDAFBDILVWDLD-GFCCVEGCSA-N 266.345 0.846 0 40 CCAB CN(C)c1ccc(N2CCN(c3ncccn3)CC2)nn1 1888842683 RPTWHTQLXNHESB-UHFFFAOYSA-N 285.355 0.659 0 40 CCAB Cc1cc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)on1 1889108461 OVADYIQYEJIFJP-CYBMUJFWSA-N 295.339 0.043 0 40 CCAB Cc1nnc2c(N3CC[C@H](N4CCOC4=O)C3)nccn12 853809988 RXZFEGFZYUBYSU-JTQLQIEISA-N 288.311 0.464 0 40 CCAB O=C(Cn1nnc(-c2ccccc2)n1)N1CCCC1 9515950 XLPJMUOOUYZUSH-UHFFFAOYSA-N 257.297 0.963 0 40 CCAB O=C(NC[C@@H](O)Cn1ccccc1=O)c1ccoc1 206890013 ZTGZRCGSACKWFP-LLVKDONJSA-N 262.265 0.232 0 40 CCAB C[C@H](C(=O)Nc1nc[nH]n1)n1nc2c(cc1=O)CCC2 575618359 AVWDFUOHVIGXKI-SSDOTTSWSA-N 274.284 0.050 0 40 CCAB O=C(NCCN1C(=O)COC1=O)OC[C@@H]1CCCCO1 575616331 KZUXFLNIFZKNHB-VIFPVBQESA-N 286.284 0.261 0 40 CCAB CC(C)[C@@H](C)NC(=O)Cn1nnn(-c2ccccc2)c1=O 8251166 AFBDQPGAPFJPIU-LLVKDONJSA-N 289.339 0.590 0 40 CCAB O=C(O)c1ccccc1NC1=CC(=O)N(CCO)C1=O 11613092 AGPZOSZXRAGINQ-UHFFFAOYSA-N 276.248 0.042 0 40 CCAB biogenic CC[C@@H](O)CN1CCN(C(=O)[C@@H](C)SC)CC1 70006448 MSWQLMSKLCKFAP-GHMZBOCLSA-N 260.403 0.653 0 40 CCAB CCOC(=O)C[C@@](O)(C(=O)OCC)[C@H](F)C(=O)OCC 1571289 XHQPWWIYSTXAPH-SKDRFNHKSA-N 294.275 0.135 0 40 CCAB CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1 2661407 NNTMPSCSCNKXCX-UHFFFAOYSA-N 287.293 0.226 0 40 CCAB O=C(NCc1ccnc(-n2cccn2)c1)c1ccc(O)nn1 29879702 IAMJGJSKUMRHIN-UHFFFAOYSA-N 296.290 0.693 0 40 CCAB CC[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@H]1N(C)C 89948427 RYWKUONYHYWLNA-HZSPNIEDSA-N 284.400 0.981 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](CC(=O)O)OC2=O 855999 YGCQLOWUVYDHLW-SNVBAGLBSA-N 299.304 0.623 0 40 CCAB in-vitro CS(=O)(=O)CCN1CCN(c2nccs2)CC1 54621526 NFAPISPVRCBKQC-UHFFFAOYSA-N 275.399 0.310 0 40 CCAB C[C@@H](C(=O)NC[C@@H]1COc2ccccc2C1)S(C)(=O)=O 48173729 UEROTNOSBZKSKF-WDEREUQCSA-N 297.376 0.787 0 40 CCAB CCC(=O)O[C@@H](C)C(=O)Nc1ncnc2nc[nH]c12 26240702 WSVBMVBWPLDOSM-LURJTMIESA-N 263.257 0.633 0 40 CCAB O=S1(=O)CC[C@H](S(=O)(=O)c2ccccc2)C1 3388398 FRPIHVBWSMHUNO-JTQLQIEISA-N 260.336 0.647 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCO1 10681424 PVGVTGPZJKKCSP-SNVBAGLBSA-N 299.348 0.867 0 40 CCAB NC(=O)c1cccc(OCC(=O)NCC(F)(F)F)c1 36398453 NQALBGRLFQMVTI-UHFFFAOYSA-N 276.214 0.843 0 40 CCAB CC(C)N(CC(=O)O)C(=O)C1CCN(C(=O)N(C)C)CC1 37994086 BHNSMAHNWKQEJZ-UHFFFAOYSA-N 299.371 0.702 0 40 CCAB COc1ccc(OCCC(=O)O[C@@H](C)C(N)=O)cc1 28847491 UCNZOKYDVRVAPG-VIFPVBQESA-N 267.281 0.881 0 40 CCAB C[C@H]1Sc2ccc(C(=O)OCC(N)=O)cc2NC1=O 8716451 QDHCUZWXVBAUMT-ZCFIWIBFSA-N 280.305 0.761 0 40 CCAB Cc1cnn(CC(=O)N2N=CC[C@]2(O)C(F)(F)F)c1 6925343 YVEVMTQFZWTVNV-VIFPVBQESA-N 276.218 0.661 0 40 CCAB CNC(=O)NC(=O)CNc1ccccc1N1CCCC1=O 15361475 YAWPDSBWHCQIDM-UHFFFAOYSA-N 290.323 0.681 0 40 CCAB NC(=O)c1cncc(N2CCN(c3ccccc3O)CC2)n1 80762304 JELPYZURKRMLTI-UHFFFAOYSA-N 299.334 0.608 0 40 CCAB NC(=O)CNC(=O)CSc1ccc2c(c1)CCC2 7688076 KXVNFVRKBOWYJD-UHFFFAOYSA-N 264.350 0.869 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)CC(=O)O)cc1F 68591747 FIZDULYEXVJKPG-UHFFFAOYSA-N 260.242 0.887 0 40 CCAB in-vitro NC(=O)[C@@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1 7988616 NQQSYJAIMFMJSL-SECBINFHSA-N 272.308 0.900 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc(C(N)=O)cc2)C[C@@H](C)O1 16725732 LLZYHPGDTFGZAO-AOOOYVTPSA-N 298.364 0.583 0 40 CCAB O=c1c2cnc3ncnn3c2ccn1CCN1CCCCC1 9290469 FAEVSRMIDSHMNM-UHFFFAOYSA-N 298.350 0.925 0 40 CCAB Cn1cc([C@@H]2CCCN2CCC(=O)N2CCOCC2)cn1 71797201 GGXSPSSODSCLNZ-AWEZNQCLSA-N 292.383 0.806 0 40 CCAB CCc1nc(CC(=O)N2CCN(C[C@H](C)O)CC2)cs1 71871358 OIHGZWUNKDUROQ-NSHDSACASA-N 297.424 0.773 0 40 CCAB CC[C@@](C)(NCC(=O)NC(=O)NC)c1nccs1 72684394 ARUDRDZEAIFFFO-LLVKDONJSA-N 270.358 0.814 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(Cc3nccn3C)C2)C1=O 84597426 GSTNRFYNGASTNJ-AWEZNQCLSA-N 291.355 0.325 0 40 CCAB CC(C)[C@@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N(C)C 72953771 BMEZQDRRQMCJPF-CHWSQXEVSA-N 278.352 0.949 0 40 CCAB Cc1noc(C)c1CNC(=O)[C@H]1CCS(=O)(=O)C1 95955214 SQMPTJLSMWSDAB-VIFPVBQESA-N 272.326 0.342 0 40 CCAB CCCc1cc(=O)n(CC(=O)NCc2ccccn2)cn1 38509586 TXVHWZGXBLFQJO-UHFFFAOYSA-N 286.335 0.907 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CN)C(=O)O 218578576 DIXPNMYYHODTFO-CKYFFXLPSA-N 287.312 0.366 0 40 CCAB CC(C)(C)[C@H](N)C(=O)N1CCC(N2CCCC2=O)CC1 156205734 AKQPOUXKVPZDQT-CYBMUJFWSA-N 281.400 0.973 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN1CCc1ccccc1 72368695 OJLFFTOOJZFQCL-CQSZACIVSA-N 261.369 0.591 0 40 CCAB CO[C@H]1CCCN(C(=O)Nc2nc(C)n(C)n2)C1 48436099 UMOQXMDKBMEYJL-VIFPVBQESA-N 253.306 0.766 0 40 CCAB Cn1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cn1 47536713 NLZHFGDQVOEYPZ-UHFFFAOYSA-N 283.291 0.838 0 40 CCAB COC(=O)c1ccc(CN2C[C@@H](C(=O)OC)CC2=O)cc1 45953387 DCQHHHOQZYBJLQ-LBPRGKRZSA-N 291.303 0.995 0 40 CCAB CCC/C=C\C=C\[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1CO 86033675 MPOXQBRZHHNMER-CLULLXGRSA-N 254.326 0.818 0 40 CCAB O=S(=O)(NCCn1ccc(-c2cnccn2)n1)C1CC1 238818822 CCWPTIUNSCYNFS-UHFFFAOYSA-N 293.352 0.422 0 40 CCAB COC[C@@H]1CN(C(=O)N(C)C)Cc2nccn2C1 96059109 NQEVABIQCYPNJY-JTQLQIEISA-N 252.318 0.643 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1 96042905 KWWUYYFMHKAVSZ-MELADBBJSA-N 292.383 0.488 0 40 CCAB Cn1c(N2CCC[C@@H](N)C2)nc(C(F)(F)F)cc1=O 96516798 RCILYVNEWMGULT-SSDOTTSWSA-N 276.262 0.727 0 40 CCAB O=C(N[C@@H]1CN(C2CCCC2)C[C@H]1O)c1cscn1 257330327 XNWZLWODHKINII-ZYHUDNBSSA-N 281.381 0.861 0 40 CCAB CCN(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@H]1O 575421485 QTUWFFYXNMDKJI-CHWSQXEVSA-N 287.356 0.806 0 40 CCAB CO[C@H]1CN(C(=O)Cc2ccc(C)cn2)C[C@H]1CC(N)=O 585276241 FATZBKANRXLWFI-YPMHNXCESA-N 291.351 0.281 0 40 CCAB CNCC(=O)N1CCO[C@](CO)(Cc2ccc(F)cc2)C1 585269016 HQUAJWQITNVHKC-OAHLLOKOSA-N 296.342 0.178 0 40 CCAB COCc1ccc(CNC[C@@H]2COC[C@@H](OC)[C@H]2O)o1 585285342 BILGMYYCKBHMFO-HONMWMINSA-N 285.340 0.538 0 40 CCAB Cc1cccnc1C(=O)N1CCO[C@H](C(=O)O)C1 51792999 JIAZBFWSZQPSBP-VIFPVBQESA-N 250.254 0.316 0 40 CCAB CSCCC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 65541365 HKAABMLCPQRWEK-VIFPVBQESA-N 280.415 0.280 0 40 CCAB CNC(=O)[C@@H](O)CNc1cc(Br)cc(C)n1 893480151 ZZNKMSQRIBUOHO-QMMMGPOBSA-N 288.145 0.671 0 40 CCAB CN(CCCNc1cccc(F)n1)S(C)(=O)=O 83860830 HONKHGNUYYMSBT-UHFFFAOYSA-N 261.322 0.914 0 40 CCAB CC(C)[C@@]12O[C@@]3(O)C[C@@]1(CC(=O)[C@@]3(C)O)[C@H](C)CC2=O 1772591581 HALUFSLUMPHPHB-FCHWROMDSA-N 282.336 0.809 0 40 CCAB O=C1N=C(Nc2nc3cc(Cl)ccc3[nH]2)NC1=O 5159175 URZAOODPULOJSQ-UHFFFAOYSA-N 263.644 0.641 0 40 CCAB O=C(O)[C@H]1CSCN1C(=O)[C@H]1CCC(=S)N1 5566631 OIMCSGSSFQEAGC-PHDIDXHHSA-N 260.340 0.052 0 40 CCAB O=C1COc2ccccc2CN1[C@H]1CCS(=O)(=O)C1 12062832 KVKVSWMSFHXXDC-NSHDSACASA-N 281.333 0.595 0 40 CCAB Cc1ccc(NC(=O)C(=O)NN2CCN(C)CC2)cc1F 8737420 BBARBIPNELGAEU-UHFFFAOYSA-N 294.330 0.351 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)C1CCCC1 253401411 MVOHEIWNFCNMSM-UHFFFAOYSA-N 261.285 0.636 0 40 CCAB COc1cc(C)c(CN2CCNC(=O)C2)cc1OC 7843864 FBTSCTZDRLDWLU-UHFFFAOYSA-N 264.325 0.944 0 40 CCAB Cc1cc(N2CCO[C@@H](C(=O)NC3CC3)C2)ncn1 1889065431 VIDGPMUMWLVIHQ-LLVKDONJSA-N 262.313 0.269 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ncccc2F)CCO1 1889070263 KHTDPRPHHNIBJR-LLVKDONJSA-N 265.288 0.705 0 40 CCAB COCCN(Cc1ccnn1C)[C@@H]1CCS(=O)(=O)C1 91076390 DLHRPGLQFOWQFI-GFCCVEGCSA-N 287.385 0.056 0 40 CCAB CCOc1ccc(-n2nnnc2CNC(=O)COC)cc1 9570450 UUVFTMYRLLZTCS-UHFFFAOYSA-N 291.311 0.324 0 40 CCAB O=CN1CCN(c2nccc(C(F)(F)F)n2)CC1 19911454 DFHOTPNXYRQUIA-UHFFFAOYSA-N 260.219 0.774 0 40 CCAB Cn1c(C(=O)NC2CCCCC2)cc(=O)n(C)c1=O 20427481 ZDSITQRYYZTXIC-UHFFFAOYSA-N 265.313 0.147 0 40 CCAB CCCNC(=O)c1cn(C)nc1C(=O)NCCC 20617136 GFEWTYVLMWZDEP-UHFFFAOYSA-N 252.318 0.700 0 40 CCAB Cn1c(=O)c([S@](=O)CCO)c(O)c2ccccc21 101492346 YJRRCDIGLNMIGS-SFHVURJKSA-N 267.306 0.344 0 40 CCAB CC[C@H](NC(=O)Nc1ccccn1)C(=O)N1CCOCC1 84068693 FNTOPASEMXLLID-NSHDSACASA-N 292.339 0.841 0 40 CCAB CC(C)[C@@H](N)C(=O)Nc1ccc(-n2cncn2)nc1 37020447 BJHBDHDAXHITFL-LLVKDONJSA-N 260.301 0.584 0 40 CCAB Cn1nnnc1-c1cccc(NC(=O)[C@H]2CCCO2)c1 21129808 ILSGFDMUKXYFKT-LLVKDONJSA-N 273.296 0.995 0 40 CCAB CC(CNC(N)=O)(CNC(N)=O)c1ccccc1 1751900 MDIJQAHCIJRQJG-UHFFFAOYSA-N 250.302 0.281 0 40 CCAB O=C(Cn1nnc(-c2cccs2)n1)N1CCOCC1 4594243 VVFQCUCLTVMWRU-UHFFFAOYSA-N 279.325 0.260 0 40 CCAB CC(C)(C)OC(=O)NC[C@H](O)CC[C@@H](N)C(=O)O 4899671 OOAMGZCSNWGRDG-HTQZYQBOSA-N 262.306 0.064 0 40 CCAB Cc1nnc2n1CCN(Cc1cccc(C(N)=O)c1)C2 69461710 ZSSGRQQQNACNSC-UHFFFAOYSA-N 271.324 0.701 0 40 CCAB O=C(O)[C@]12C[C@@H]1CCN2S(=O)(=O)c1ccccc1 102577575 JNWMJNLRZRSSRF-CABZTGNLSA-N 267.306 0.924 0 40 CCAB Cn1c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc(=O)n(C)c1=O 2737148 MHJVJTIODYCDQI-VXGBXAGGSA-N 299.330 0.826 0 40 CCAB CCOC(=O)C1=NN=C2C(=O)N(c3ccccc3)C(=O)[C@H]12 103633441 IXJXTERQVHTICW-VIFPVBQESA-N 285.259 0.550 0 40 CCAB CCOC(=O)c1noc(C)c1Cn1cc(N)cn1 12395733 QZPQUEHIPPNZRN-UHFFFAOYSA-N 250.258 0.987 0 40 CCAB O=C(O)C12[C@@H]3CC[C@H](O3)C1(C(=O)O)[C@H]1CC[C@H]2O1 102886768 RQHFXDCVBSUHLC-BHFRJAFHSA-N 254.238 0.251 0 40 CCAB CCc1noc(CCCC(=O)N[C@@H]2CCCCNC2=O)n1 54003398 DIBAJIVJRUHCFC-SNVBAGLBSA-N 294.355 0.740 0 40 CCAB O=C(NC(=S)Nn1cnnc1)C1CCCCC1 3292830 VKLACPRVJWJDBQ-UHFFFAOYSA-N 253.331 0.803 0 40 CCAB NC(=O)C1CCN(c2ncc3c(n2)CCCC3=O)CC1 20673004 YRKAPEVEMBOPOD-UHFFFAOYSA-N 274.324 0.697 0 40 CCAB CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1C[C@H](O)CN1 37801067 FSXGOXITCZUACM-NWDGAFQWSA-N 292.335 0.487 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(N)=O)cc2)CCO1 10682051 HFLGASBKCMJXFJ-SECBINFHSA-N 284.337 0.195 0 40 CCAB CCOC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 11337217 ZWHUPBOEBTWOBT-UHFFFAOYSA-N 262.265 0.915 0 40 CCAB NC(=O)NC(=O)Cn1nc(-c2ccccc2)ccc1=O 48362835 QHTYINGTGCSOJK-UHFFFAOYSA-N 272.264 0.105 0 40 CCAB CC(C)C[C@H](C[P@@](=O)(O)CC[C@@H](N)C(=O)O)C(=O)O 12887775 MVTVFTONAGBZEB-RKDXNWHRSA-N 295.272 0.806 0 40 CCAB biogenic Cc1cnn(C[C@@H](C)N[C@@H](C)C(=O)N2CCOCC2)c1 69560790 DCVYTXFZWYCKOV-OLZOCXBDSA-N 280.372 0.417 0 40 CCAB O=c1[nH]c(NCCO)nnc1Cc1ccc(Cl)cc1 13113947 YEVKJYXQXHAWNT-UHFFFAOYSA-N 280.715 0.813 0 40 CCAB CC(C)[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 3881759 WQAGSWMDHCGAIU-XUJVJEKNSA-N 289.379 0.777 0 40 CCAB biogenic Cc1cnn(CCN[C@H](C)C(=O)NCC(F)(F)F)c1 69810273 SODCQIMOAGVWHH-SECBINFHSA-N 278.278 0.848 0 40 CCAB CC(C)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 5291922 UQCOJQVKYKRIDO-UHFFFAOYSA-N 267.329 0.766 0 40 CCAB Cc1cc(CN2C(=O)N[C@](C)(c3cnn(C)c3)C2=O)on1 178849566 VZQNXOFDEIUOTD-CYBMUJFWSA-N 289.295 0.684 0 40 CCAB C[C@H]1CCc2c(sc3[nH]c(=O)n(CC(=O)O)c(=O)c23)C1 9167749 LWUZTWAXBYMQTK-LURJTMIESA-N 294.332 0.961 0 40 CCAB CN(C)C[C@@H]1CN(Cc2noc(C3CC3)n2)CCO1 70039961 PZDCTMPCTFTTCI-LLVKDONJSA-N 266.345 0.709 0 40 CCAB CC1CCN(C[C@H](O)CN2CCc3cncnc3C2)CC1 72253894 JINSZXQLTLPAMS-HNNXBMFYSA-N 290.411 0.928 0 40 CCAB Cc1nc2n(n1)C[C@H](NCc1nnnn1C1CC1)CC2 71879341 FAZYGQPEYYYTOK-SECBINFHSA-N 274.332 0.013 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2C(=O)[C@@H](C)S(C)(=O)=O)c1 71869822 USTAGMHMRLFGEI-NEPJUHHUSA-N 299.396 0.616 0 40 CCAB Cc1nc(CN2CCC[C@H](CS(N)(=O)=O)C2)oc1C 71907805 WAAQCNDKJPZDEW-NSHDSACASA-N 287.385 0.792 0 40 CCAB C[C@H](CO)N(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 89901461 MMJNAJOZVDHWFX-TZMCWYRMSA-N 290.363 0.874 0 40 CCAB CC(C)CS(=O)(=O)CC(=O)N[C@@H]1CCc2nccn2C1 97197476 NIWXWZRRXXYWGK-LLVKDONJSA-N 299.396 0.385 0 40 CCAB Cn1ncnc1NC(=O)c1cccc(-n2cccn2)n1 84304058 NBOQCRMCQTYBGJ-UHFFFAOYSA-N 269.268 0.648 0 40 CCAB CCC(=O)N1CC[C@H](N[C@@H](CC)C(N)=O)[C@H](CC)C1 84736208 XUZCYZWUDGZCRO-WOPDTQHZSA-N 269.389 0.877 0 40 CCAB CCCCN(CC(N)=O)C(=O)c1ccc(C)[nH]c1=O 75121242 BCEUBSDDPKAZPX-UHFFFAOYSA-N 265.313 0.411 0 40 CCAB C[C@H]1NC(=S)N(c2cccc(NS(C)(=O)=O)c2)C1=O 32778562 TWYLKNUTZMSZMW-SSDOTTSWSA-N 299.377 0.668 0 40 CCAB CCOc1ccc(N2C[C@H](C(N)=O)CC2=O)c(N)c1 70461195 VVRLXBQEHLDLQK-MRVPVSSYSA-N 263.297 0.506 0 40 CCAB OC[C@H]1CCCCN1Cc1ccnc(N2CCOCC2)n1 72397387 GKPHHZDAPWOKOK-CQSZACIVSA-N 292.383 0.660 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(C(=O)c2cncnc2)C1 72355256 NYXCMSWPUYTZKW-ZDUSSCGKSA-N 262.313 0.465 0 40 CCAB CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)CN 79390794 KOQPUAVELYEIHW-JTQLQIEISA-N 271.361 0.851 0 40 CCAB CC1(C)[C@H]2CC[C@](C(=O)N3CCNCC3)(C2)[C@@H]1O 85385590 YVNWYOLVTQVMRX-WDMOLILDSA-N 252.358 0.605 0 40 CCAB O=C(Cn1cccc1)N1CC[C@@H](Oc2cccnn2)C1 225414830 FTFNONRVYGVYIC-GFCCVEGCSA-N 272.308 0.958 0 40 CCAB CCOc1ccc(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1 222650528 SNNTYEPDOASHGW-UHFFFAOYSA-N 276.248 0.623 0 40 CCAB Cc1ccc(C(=O)COC(=O)[C@@H]2CCC(=O)N2)cc1 197760555 AAXGSOQNRRFKAO-NSHDSACASA-N 261.277 1.000 0 40 CCAB O=C(O)c1ccn(-c2cc(N3CCCC3)ncn2)n1 44845823 BHTJMUMKURBMJW-UHFFFAOYSA-N 259.269 0.961 0 40 CCAB O=S1(=O)CC[C@H](NC(=S)OCCCCCCO)C1 40167918 OBCUBKDLVAUJDP-JTQLQIEISA-N 295.426 0.617 0 40 CCAB COCCN(Cc1ccnn1C)C(=O)[C@H]1CO[C@@H](C)C1 331009509 VANAXCQPRDIMLW-NWDGAFQWSA-N 281.356 0.820 0 40 CCAB O=C(NCCc1ccccc1)NC[C@@]1(O)CCOC1 178944636 VEKOGWIZSGKOMV-AWEZNQCLSA-N 264.325 0.680 0 40 CCAB COCCN(CC(=O)N(C)C)c1cc(Cl)nc(C)n1 96447428 GDLTXJZGBFVKTH-UHFFFAOYSA-N 286.763 0.979 0 40 CCAB O=C(Nc1cnn(C2CCOCC2)c1)c1ccc(=O)[nH]n1 96123322 APURUIPWMYSJTO-UHFFFAOYSA-N 289.295 0.570 0 40 CCAB C[C@@H]1OCC[C@@H]1C(=O)N(C)C[C@H](O)C(F)(F)F 97375908 TVBXKTLZYZCBKA-FXQIFTODSA-N 255.236 0.793 0 40 CCAB CC(=O)N1CCO[C@](C)(C(=O)NC2(C)CCC2)C1 257302784 SEKDDTLJFVFVEO-ZDUSSCGKSA-N 254.330 0.683 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(Cc2scnc2C)C1 257239944 HRLULCCUQPZGOS-LLVKDONJSA-N 282.413 0.561 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)c1cn(C)cn1)C2 575404080 PSVYSKQBZGHUSC-VIFPVBQESA-N 267.354 0.767 0 40 CCAB C[C@H]1CN2C[C@H](O)C[C@@H]2CN1CC1(O)CCCCC1 585283360 NRRJPMLIVWQSMU-BFHYXJOUSA-N 268.401 0.821 0 40 CCAB CNC(=O)CNC(=O)c1csc(-c2ccccn2)n1 66016881 BNDVUZVVOZOONP-UHFFFAOYSA-N 276.321 0.681 0 40 CCAB Cc1cnn([C@@H](C)[C@@H](C)NCCS(C)(=O)=O)c1 69459686 AABKMGOFRWUXIY-MNOVXSKESA-N 259.375 0.775 0 40 CCAB CCS(=O)(=O)CCNC(=O)c1cnc(C)s1 68056272 CBKVJCNFMXTNMX-UHFFFAOYSA-N 262.356 0.616 0 40 CCAB O=C1CC[C@@H](NC(=O)Cc2cccs2)C(=O)N1 82260173 WQBADWNTTQAUPG-MRVPVSSYSA-N 252.295 0.212 0 40 CCAB NCCn1cc(C(=O)NCCC2CCCCC2)nn1 89699299 CSNOQYUQCVJCEJ-UHFFFAOYSA-N 265.361 0.937 0 40 CCAB Cc1n[nH]c(=O)nc1N1CCN(c2ccccn2)CC1 12202022 OPLZREXWPUQTDW-UHFFFAOYSA-N 272.312 0.195 0 40 CCAB C[C@H]1CC(=O)c2cnc3c(c2C1)c(=O)[nH]c(=O)n3C 19818745 RPCRJDXGDKIODJ-ZCFIWIBFSA-N 259.265 0.387 0 40 CCAB COC[C@@](C)(CNC(=O)C(C)(C)OC(C)=O)OC 575611658 HORKVFOLFRAAFB-GFCCVEGCSA-N 261.318 0.496 0 40 CCAB Cn1nc(C(=O)N2CC(Oc3cccnc3)C2)ccc1=O 238837549 HBPCLJCDMIKIIY-UHFFFAOYSA-N 286.291 0.079 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1Cc1nc(C2CC2)no1 29434807 XSVWQFQIBFVGAA-SNVBAGLBSA-N 264.329 1.000 0 40 CCAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1COCCO1 37430667 SXXOEHLAKADLSK-NWDGAFQWSA-N 279.292 0.214 0 40 CCAB Cc1c[nH]nc1[C@@H]1CCCN1C(=O)CCC(N)=O 2037597085 QAYJWMZZJPDTAB-VIFPVBQESA-N 250.302 0.647 0 40 CCAB Cc1ccnc([C@@H]2CCN(S(=O)(=O)N3CCCC3)C2)n1 2037676984 MQPSDBOPYPGXEH-GFCCVEGCSA-N 296.396 0.915 0 40 CCAB OCCN1CCC(C2CCN(CCO)CC2)CC1 1584237 FTZGJEFCOVGXLC-UHFFFAOYSA-N 256.390 0.395 0 40 CCAB O=C(NC[C@H](O)Cn1ccccc1=O)c1ccsc1 206888566 SZVGFXQRXITCBJ-NSHDSACASA-N 278.333 0.701 0 40 CCAB CC1CCN(S(=O)(=O)N2CCC[C@@H](N)C2)CC1 20256112 LQWSYUWDUULXFQ-LLVKDONJSA-N 261.391 0.386 0 40 CCAB COC(=O)[C@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 51135019 OZJZTYVQIKAWMQ-SNVBAGLBSA-N 287.341 0.136 0 40 CCAB Cc1cnn(C[C@@H]2CN(CCN3CCCC3=O)CCO2)c1 69739157 CERKRDQYOWKAQU-AWEZNQCLSA-N 292.383 0.515 0 40 CCAB O=C1SCC[C@@H]1NS(=O)(=O)c1ccccc1 183143 ZQELFYFFCAVVSJ-VIFPVBQESA-N 257.336 0.997 0 40 CCAB CCOC(=O)NCCC(=O)NC(C)(C)C(=O)OC 45905318 QBFKKVJMEPGXPA-UHFFFAOYSA-N 260.290 0.190 0 40 CCAB CN1CCN(c2c(NC3CCCCC3)c(=O)c2=O)CC1 101682520 AJEDEEXRJANVOJ-UHFFFAOYSA-N 277.368 0.779 0 40 CCAB CC(C)(C)COC[C@H](O)Cn1cnc2c(N)ncnc21 1584931 XERHIRIQVHSRFQ-SECBINFHSA-N 279.344 0.832 0 40 CCAB O=C(NCCNc1cnccn1)c1ccc(=O)[nH]c1 32828275 QVHVFHKUCUUGFW-UHFFFAOYSA-N 259.269 0.007 0 40 CCAB COCCNC(=O)C(=O)N[C@@H](C)c1ccc(OC)cc1 4122229 AKFNYFAJTPBJNW-JTQLQIEISA-N 280.324 0.635 0 40 CCAB CC(C)(C)NS(=O)(=O)c1csc(C(N)=O)c1 6678635 BHZLSAOMYZSCMY-UHFFFAOYSA-N 262.356 0.924 0 40 CCAB CCCCN(CC(N)=O)S(=O)(=O)N1CCCCC1 32927424 JQWBFYYMBKBZQW-UHFFFAOYSA-N 277.390 0.305 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H]2C(=O)NC(=O)[C@H]2C1 103617926 ZTUGCYDYDGOCHZ-SFYZADRCSA-N 254.286 0.516 0 40 CCAB Nc1c(C(=O)O)nnn1-c1ccc2c(c1)OCCO2 57353680 AAOAIOOROMLPKF-UHFFFAOYSA-N 262.225 0.319 0 40 CCAB CC(C)[C@H](CNC(=O)[C@H]1CCS(=O)(=O)C1)N(C)C 42031101 JLNDXZFCJTUFQK-QWRGUYRKSA-N 276.402 0.124 0 40 CCAB CN1CCO[C@@H](C(=O)N2CC[C@@H]3CC[C@@H](C2)N3C)C1 102702269 FGCACGOHKAUXST-RWMBFGLXSA-N 267.373 0.012 0 40 CCAB C[C@@H]1C[C@@H](C)CN(CCNC(=O)[C@@H](C)n2cncn2)C1 46884094 SVJLQVMVEHPQSJ-JHJVBQTASA-N 279.388 0.933 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 21519957 UETYXQLVWWCIOS-UHFFFAOYSA-N 282.365 0.825 0 40 CCAB Cc1cc(C)n2ncc(C(=O)Nc3nc[nH]n3)c2n1 23140703 MRIHCBBXRPLWAD-UHFFFAOYSA-N 257.257 0.717 0 40 CCAB C[C@H](NC(=O)C[C@H]1NC(=O)NC1=O)c1ccccc1 42811891 GDNRYPIBGYPLCS-WCBMZHEXSA-N 261.281 0.462 0 40 CCAB CC[C@H](C)[C@@H](CO)NC(=O)C(=O)N[C@H](CO)[C@@H](C)CC 12403965 LPWFXIFNLFUAHS-NNYUYHANSA-N 288.388 0.033 0 40 CCAB CCOC(=O)C(NC(=O)CC(C)C)C(=O)OCC 35175916 XBRQPOFQUXWIPB-UHFFFAOYSA-N 259.302 0.644 0 40 CCAB COC(=O)[C@H]1CCN(Cc2cc(C)on2)[C@H](C(=O)OC)C1 108332196 RKKYFMOJEWXLCL-JQWIXIFHSA-N 296.323 0.910 0 40 CCAB OCCN1CCN(C[C@H](O)c2ccccc2F)CC1 57556201 DWIGZKFZRGTXJJ-AWEZNQCLSA-N 268.332 0.469 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H]1CCCCN1 44492991 FEINKNSPMYSMOO-NSHDSACASA-N 286.401 0.457 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ncccn1 100134181 QMDVGAHLIPJCNF-JBDRJPRFSA-N 261.237 0.069 0 40 CCAB in-vitro Cc1ccc(OCCN(C)C(=O)[C@H]2C[C@@H](O)CN2)cc1 37802341 VZPFKAXKHIMUKK-TZMCWYRMSA-N 278.352 0.555 0 40 CCAB COc1ccccc1CCNC(=O)CN1CCC[C@@H](O)C1 44871607 ZVUZRWKVSWEDFB-CQSZACIVSA-N 292.379 0.811 0 40 CCAB Cn1c(=O)n(C)c2cc(NC(=O)[C@H]3CCCO3)ccc21 58414523 KNGBYXVIHCCDJR-GFCCVEGCSA-N 275.308 0.995 0 40 CCAB C[C@H]1CN(Cc2oc(CO)cc(=O)c2O)C[C@@H](C)O1 13060088 OFKFUZZPDNRMBL-DTORHVGOSA-N 269.297 0.447 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)N[C@@H](C)Cn1ccnc1 49153407 OCHKZEJMSQEFNV-RYUDHWBXSA-N 276.344 0.856 0 40 CCAB NS(=O)(=O)N[C@H]1CCCOc2ccc(F)cc21 64959269 MKWDVXIBPPTISK-VIFPVBQESA-N 260.290 0.833 0 40 CCAB Cc1n[nH]c(N2CCN(c3ccc(F)cc3)CC2)nc1=O 5183681 FWKKXOZSMLUWLB-UHFFFAOYSA-N 289.314 0.939 0 40 CCAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1C(C)C 4370576 SMRZGDRTMFCDFD-UHFFFAOYSA-N 275.312 0.874 0 40 CCAB biogenic CCn1c2ccccc2n2c(S(=O)(=O)O)nnc12 4710001 VTGNZAISPIHEOA-UHFFFAOYSA-N 266.282 0.951 0 40 CCAB O=C(CN1CCN(C(=O)C2CC2)CC1)NCc1ccco1 15304318 DSNITUPIGSXEPZ-UHFFFAOYSA-N 291.351 0.450 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(Cc2cc(OC)ccn2)C1 92841796 YIYPPFGOPIUOAQ-ZDUSSCGKSA-N 299.396 0.604 0 40 CCAB COc1cc2c(cc1OC)CN([C@@H](C)C(N)=O)CC2 7677130 YIGYBTXKTQMAER-VIFPVBQESA-N 264.325 0.936 0 40 CCAB c1ccc(-n2ncc(-c3nc([C@H]4COCCN4)no3)n2)cc1 96001451 ZAYQNFPGGDNQCQ-GFCCVEGCSA-N 298.306 0.978 0 40 CCAB O=C(NCCCO)C1CCN(c2ncccn2)CC1 9576805 BUJDSQPRBMLQQU-UHFFFAOYSA-N 264.329 0.192 0 40 CCAB COC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)n1cncn1 95970884 ICLAKXVFXXHRLU-ZJUUUORDSA-N 269.301 0.970 0 40 CCAB CCN(CC)C(=O)CCC(=O)NCc1c[nH]nc1C 95964743 AWCNLRZHEJZWOE-UHFFFAOYSA-N 266.345 0.983 0 40 CCAB Cc1cc(N2CCN(c3cnn(C)c3)CC2)n2ncnc2n1 74773868 KJDUJUAYQQFMFF-UHFFFAOYSA-N 298.354 0.493 0 40 CCAB Cc1ccc(C(=O)NCCCCN2CCOCC2)c(=O)[nH]1 75120086 YWKHDWKJDBEVKW-UHFFFAOYSA-N 293.367 0.526 0 40 CCAB CN(CC(=O)N1CCCC1)c1cc(Cl)nc(N)n1 24056725 XXARMGPSJUXYPF-UHFFFAOYSA-N 269.736 0.771 0 40 CCAB COCc1nn(CCCN2CCCCC2)c(=O)o1 187694530 BSNXSAYJFHMKTH-UHFFFAOYSA-N 255.318 0.859 0 40 CCAB CCCOc1nc(Cl)nc(N2CCNCC2)n1 72417740 RZQLHZDMPGPARK-UHFFFAOYSA-N 257.725 0.723 0 40 CCAB CN(C)S(=O)(=O)c1ncn(C)c1Br 218815994 PNIHADYLQDHOAT-UHFFFAOYSA-N 268.136 0.433 0 40 CCAB CC(=O)N1CCN(c2cc(C)c(CCO)cn2)CC1 72223746 COFBYDZTWNDPNB-UHFFFAOYSA-N 263.341 0.593 0 40 CCAB COC[C@@](C)(O)CNC(=O)C(=O)Nc1cc(C)ccc1C 70643985 PWDALGFEIBNTMV-HNNXBMFYSA-N 294.351 0.756 0 40 CCAB COC[C@@](C)(O)CNS(=O)(=O)Cc1cccc(F)c1 70644061 REGCWLBWDNYCDF-LBPRGKRZSA-N 291.344 0.643 0 40 CCAB COCCNC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)o1 72241069 DWHXBMBCCVJZOY-GFCCVEGCSA-N 280.324 0.842 0 40 CCAB CNC(=O)Cc1csc(NC(=O)c2cnccn2)n1 36657930 RSILNXRZFWSGMD-UHFFFAOYSA-N 277.309 0.474 0 40 CCAB CN(C)c1nc([C@@H]2CCN(C(=O)C3CC3)C2)cc(=O)[nH]1 72395200 NTJCMGVCNVYZDM-SNVBAGLBSA-N 276.340 0.562 0 40 CCAB CCCc1cc(C(=O)NC[C@](C)(O)c2cnn(C)c2)[nH]n1 80893100 XBNIUQSLERDHQN-AWEZNQCLSA-N 291.355 0.733 0 40 CCAB Cc1c(C(=O)NC[C@@H]2CCCO2)nnn1-c1nccs1 49032382 MKYNEKDIELXQPH-VIFPVBQESA-N 293.352 0.941 0 40 CCAB CCCc1nnsc1C(=O)N[C@@H]1CC(=O)N(C2CC2)C1 75161442 ZQRCHTITKZYFGF-MRVPVSSYSA-N 294.380 0.984 0 40 CCAB COC(=O)[C@H](NCc1ccc(F)cc1F)[C@@H](C)O 191966718 RHSJPHQVLJFTMC-RDDDGLTNSA-N 259.252 0.977 0 40 CCAB CCc1nn(C)c2[nH]nc(NC(=O)c3cnccn3)c12 96406461 JXCRFOQZZJUSJE-UHFFFAOYSA-N 271.284 0.901 0 40 CCAB COc1ccc(COC[C@H](O)CN)c(OC)c1OC 95096267 HPLCAYOPJAQWHF-SNVBAGLBSA-N 271.313 0.549 0 40 CCAB CN(C)C(=O)[C@]12COC[C@H]1CN(Cc1ccco1)C2 96206372 XWRDUWHFHUZNRZ-BXUZGUMPSA-N 264.325 0.816 0 40 CCAB COCCN1CC[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1 96246089 RFNVIJXIALVZJD-KGLIPLIRSA-N 278.400 0.820 0 40 CCAB COCCN1c2ccsc2C(=O)CS1(=O)=O 96517039 VDVRGLKVHINYKH-UHFFFAOYSA-N 261.324 0.727 0 40 CCAB O=C(NCCCc1nnc2ccccn12)[C@@H]1CCCN1 238070527 BMJMCUUEKGGOFW-NSHDSACASA-N 273.340 0.530 0 40 CCAB COCCN1CC[C@H]2[C@@H]1CCC(=O)N2CCN1CCCC1 96186302 KHXZEQUDVDMPKG-GJZGRUSLSA-N 295.427 0.794 0 40 CCAB O=C(CO[C@H]1CCOC2(CNC2)C1)N1CCCC1 247752813 XKITVKHIKRKWNB-NSHDSACASA-N 254.330 0.146 0 40 CCAB CN1CC[C@@H](c2ccnc3c(C(=O)N(C)C)cnn23)C1 257248776 JFDRAKJHPCLOSE-SNVBAGLBSA-N 273.340 0.850 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)[C@H]1CC(=O)N(C2CC2)C1 42368999 YUAIOJJHICYANJ-QWRGUYRKSA-N 276.340 0.399 0 40 CCAB CN(C)c1ncc(CN2CCOC[C@H]2c2ccn[nH]2)cn1 257324661 WPPZSVBGOBOBET-ZDUSSCGKSA-N 288.355 0.839 0 40 CCAB O=C(NCC(F)F)c1cnc([C@H]2CCCN2)cn1 257270879 MWAAOHRWABLPAC-SSDOTTSWSA-N 256.256 0.896 0 40 CCAB COc1ncccc1CNC(=O)[C@H](C)S(C)(=O)=O 48112861 AEDRHEKASJFUJC-QMMMGPOBSA-N 272.326 0.140 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1csc(-c2cnccn2)n1 77174613 ZULSNINTAHUFSW-ZETCQYMHSA-N 292.320 0.891 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC(=O)CCOC(C)C 89532515 OEHOVWIXLZIUCR-UHFFFAOYSA-N 290.341 0.911 0 40 CCAB Cc1ncnc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1C 1147071538 XFCWJULHNYBTLO-VIFPVBQESA-N 269.326 0.010 0 40 CCAB CN1CCO[C@@H]2CN(CCCN3CCCCC3)C[C@@H]21 97103405 OAMIZOBROSSKDV-LSDHHAIUSA-N 267.417 0.877 0 40 CCAB C[C@H](Sc1nnnn1C)C(=O)NC1CCCC1 5742591 UZAUPLJAGBYUHD-ZETCQYMHSA-N 255.347 0.750 0 40 CCAB Cc1ccccc1C[C@@]1(CO)CN(C2COC2)CCO1 1615156132 LKJSVXRLSOHFRX-INIZCTEOSA-N 277.364 1.000 0 40 CCAB Cn1cc(C(=O)NC[C@H](O)C2CCCCC2)nn1 206708645 SBBUXIRZVMSIPJ-NSHDSACASA-N 252.318 0.486 0 40 CCAB O=C(N[C@H]1CCNC[C@@H]1O)OCc1ccccc1 145462194 QAECDNDIJKFMPR-RYUDHWBXSA-N 250.298 0.636 0 40 CCAB COCCNC(=O)NCC1CCN([C@H]2CCOC2)CC1 575608570 UIFYHMOMFRLDSR-ZDUSSCGKSA-N 285.388 0.433 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3cccc(O)c3)[C@H]2C1 12139632 YFZQFRADKUKLJL-ZJUUUORDSA-N 284.362 0.252 0 40 CCAB CCn1c(=O)c2[nH]c(C(F)(F)F)nc2n(CC)c1=O 13207505 NMBHCHZWEFQAOP-UHFFFAOYSA-N 276.218 0.945 0 40 CCAB Cn1cc(CN2CCO[C@H](C(=O)NC3CCCC3)C2)cn1 19747730 OTKBPQXFZJGGAS-AWEZNQCLSA-N 292.383 0.680 0 40 CCAB O=C(c1ccco1)N1CCC(N2C(=O)COCC2=O)CC1 575605936 BIULXPGCIPYPKG-UHFFFAOYSA-N 292.291 0.270 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1C[C@H]2C[C@H]1CS2(=O)=O 575609224 ZESCXYIVLKFSLO-VHSXEESVSA-N 283.353 0.048 0 40 CCAB O=C1CCC(C(=O)OCC(=O)Nc2cccc(F)c2)=NN1 4333995 DGDWYMIJEGHARO-UHFFFAOYSA-N 293.254 0.573 0 40 CCAB COc1cc(S(=O)(=O)N(C)C)ccc1NC(C)=O 7374390 GVJPEQNRVYCBMZ-UHFFFAOYSA-N 272.326 0.904 0 40 CCAB CN1C[C@]2(COCC1=O)CN(Cc1ccccn1)CCO2 2037980622 BDAOXHFUEVLOAA-OAHLLOKOSA-N 291.351 0.141 0 40 CCAB CC(C)N(C)CC(=O)N1CC[C@@H]2CN(C)CCO[C@@H]2C1 1565551601 PKTXIVUQCNBBQI-ZIAGYGMSSA-N 283.416 0.506 0 40 CCAB CC(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1 23134139 RTQZJWQMFVDVCS-UHFFFAOYSA-N 286.339 0.326 0 40 CCAB Cc1nccn1[C@H]1C[C@H]2CN(C3COC3)C[C@H]2C[C@@H]1O 2332242914 ZOXMFJZLIZJICD-NEBZKDRISA-N 277.368 0.834 0 40 CCAB Cc1noc([C@@H](C)N2CCN(C(=O)C3CC3)CC2)n1 40059756 AZNFZECOBWPJMG-SECBINFHSA-N 264.329 0.993 0 40 CCAB COCc1nnc(NC(=O)c2cc(=O)c(OC)co2)s1 40267733 DSPZPLWGVOFPBY-UHFFFAOYSA-N 297.292 0.899 0 40 CCAB Cn1c(COc2ccc(F)c(F)c2)cc(=O)n(C)c1=O 40479325 PPSPGLBBXJKWEN-UHFFFAOYSA-N 282.246 0.941 0 40 CCAB CC[C@@H](C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 491065 XTVCCEKQOMHQJX-MGWGEXEUSA-N 251.282 0.652 0 40 CCAB CCN(CC)CCNC(=O)C1CCN(C(=O)N(C)C)CC1 45909957 ZZQJJZUQZJIOGV-UHFFFAOYSA-N 298.431 0.838 0 40 CCAB COC(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1 1615716 MCDYZLDVCBRFNY-UHFFFAOYSA-N 260.249 0.372 0 40 CCAB CC(=O)Nc1ccc(SCC(=O)NC(N)=O)cc1 2631481 HZYNKLHAFFLANX-UHFFFAOYSA-N 267.310 0.932 0 40 CCAB O=C(CNC(=O)c1cnccn1)NCc1ccco1 21960633 FKEDCYIFJHMKNX-UHFFFAOYSA-N 260.253 0.116 0 40 CCAB COc1ccccc1[C@@H](O)CNC(=O)c1ccc(=O)[nH]c1 41452488 FAXFQHZEWDJACJ-LBPRGKRZSA-N 288.303 0.847 0 40 CCAB Cc1cc(C(=O)N[C@@H](C)CN2CCOCC2)no1 46888943 RBLVAVNFKGAOQT-VIFPVBQESA-N 253.302 0.434 0 40 CCAB CC(=O)N1[C@@H](C(=O)O)CS[C@H]1c1cnn(C)c1C 22637509 GHHXFCHDOZQYBX-ZJUUUORDSA-N 269.326 0.776 0 40 CCAB Cc1cc(CN2CCN(Cc3nnc(C)n3C)CC2)on1 47540866 PJBKKIKDJFPBQR-UHFFFAOYSA-N 290.371 0.738 0 40 CCAB C[C@@H]1COCCN1C(=O)NCCCn1ccnc1 89941365 ARISGFCYBDIBCF-LLVKDONJSA-N 252.318 0.704 0 40 CCAB Cc1nc([C@@H]2CCCN2CC(=O)NC2CCOCC2)no1 75582592 BYYAARBJWKDRCM-LBPRGKRZSA-N 294.355 0.810 0 40 CCAB CNC(=O)c1cn(C2CCCCC2)c(=O)c2[nH]c(=O)[nH]c12 1408478 HGNKEEUDYNYVOY-UHFFFAOYSA-N 290.323 0.883 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)[C@H](C)CO1 35216310 IYNBNZCDZORPOU-SFYZADRCSA-N 293.776 0.871 0 40 CCAB COC(=O)N1CCC[C@H](N[C@@H]2C[C@@H](C)N(C)C2)C1 110686986 VFHVTTPVQKWQLX-GRYCIOLGSA-N 255.362 0.899 0 40 CCAB COc1ccc(-n2nnnc2S[C@H](C)C(N)=O)cc1 3501694 ICPBTTJKZDVILL-SSDOTTSWSA-N 279.325 0.637 0 40 CCAB COCCN1CCN(c2ncnc3c2cnn3C)C[C@H]1C 69951260 UUNLPMXCOYMQLA-LLVKDONJSA-N 290.371 0.520 0 40 CCAB CCNC(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O 14084696 YMTACJMOARNOMP-NSHDSACASA-N 275.308 0.286 0 40 CCAB C[C@@H](C(N)=O)N(C)Cc1ccc2c(c1)OCCO2 15304857 HDIMNVXCXIAVOI-VIFPVBQESA-N 250.298 0.763 0 40 CCAB COc1ccc(S(=O)(=O)N2CC(C(=O)O)C2)cc1 71173217 SXMKOQLUYSAIGO-UHFFFAOYSA-N 271.294 0.400 0 40 CCAB C[C@H](OCC1CC1)C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 72269638 CRFYRCSNVVEHHO-CFVMTHIKSA-N 296.411 0.859 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@@H]1CCc2nnc(C)n2C1)C(C)C 97198921 COHXSAPUMKKKOE-YPMHNXCESA-N 293.371 0.178 0 40 CCAB CCC(=O)N1CCC[C@H](C(=O)NC[C@](C)(O)COC)C1 72304507 SAPDHBTUUYQCMU-FZMZJTMJSA-N 286.372 0.149 0 40 CCAB O=C(Nc1cnccn1)[C@H]1CCCN1C(=O)C1CC1 97379917 NSXGOTOBWMZQGZ-SNVBAGLBSA-N 260.297 0.816 0 40 CCAB COc1ccc(S(=O)(=O)NC2(CC(N)=O)CCC2)cc1 95409738 YQAQZUWIEDEKKI-UHFFFAOYSA-N 298.364 0.772 0 40 CCAB Cc1nn(C(C)(C)C)c(=O)n1CC(=O)NCC(F)(F)F 95992758 IQOIIVYDUHDXPF-UHFFFAOYSA-N 294.277 0.787 0 40 CCAB CCSCCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 89275269 HSLOPQLSLBQYCW-VXGBXAGGSA-N 292.470 0.591 0 40 CCAB CN1C(=O)COc2ccc(NS(C)(=O)=O)cc21 74984532 HYXXRRPAUUEDKN-UHFFFAOYSA-N 256.283 0.413 0 40 CCAB CC(=O)Nc1cc(S(=O)(=O)NCCN(C)C)ccc1C 89644316 FZKPLCFNCTVVBR-UHFFFAOYSA-N 299.396 0.793 0 40 CCAB Cc1ccc(F)cc1NC(=O)C(=O)NCCN(C)C 119906329 UYLACYMLGUHZJZ-UHFFFAOYSA-N 267.304 0.750 0 40 CCAB O=C(NCCCCCO)C(=O)NCc1ccc(F)cc1 170389823 BHKSGXBADGTGNN-UHFFFAOYSA-N 282.315 0.721 0 40 CCAB COCCC(=O)N1CCO[C@@H](c2ccncn2)C1 72383348 VKPFYJMYVPXVMJ-LLVKDONJSA-N 251.286 0.413 0 40 CCAB O=C(NCCOC[C@@H]1CCCO1)[C@@H]1CCCNC1 155970281 SCYGLBDBWCWMQL-NEPJUHHUSA-N 256.346 0.298 0 40 CCAB O=C(O)[C@@H]1c2[nH]cnc2CCN1C(=O)C1CCOCC1 72421684 FZWDNFKCHCRQIE-NSHDSACASA-N 279.296 0.347 0 40 CCAB CN(C)CCNC(=O)[C@@H]1CCCN(c2cccnn2)C1 72381157 ORRCQQAIGGNACT-GFCCVEGCSA-N 277.372 0.371 0 40 CCAB O=C(Cc1c[nH]c2ccccc12)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468492 YIULDQHCSIOHLO-TYNCELHUSA-N 288.347 0.958 0 40 CCAB CCO[C@H]1C[C@@](O)(CNC(=O)CN(C)C)C1(C)C 191782746 FXZODIFMZOOTHG-GXFFZTMASA-N 258.362 0.230 0 40 CCAB CCOC(=O)N1CCN(c2nc(C)cc(=O)[nH]2)CC1 41604404 GPUQTIXSABAYQJ-UHFFFAOYSA-N 266.301 0.357 0 40 CCAB CN(C)C(=O)[C@@H]1CC[C@@H](CN[C@@H]2CCSC2)O1 96491778 CRHODXHDSISPEB-VWYCJHECSA-N 258.387 0.717 0 40 CCAB CN(C)c1ccnc(CNC(=O)c2cnccn2)n1 96121020 QORVBIKCDNKXHG-UHFFFAOYSA-N 258.285 0.263 0 40 CCAB CNC(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1 96219828 MJOUNJOKDGFCJI-INTQDDNPSA-N 280.303 0.346 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](N)c1cccc(F)c1 96525245 HCQIKEMAMRCNNE-WDEREUQCSA-N 261.318 0.621 0 40 CCAB COC[C@@H]1CN(Cc2cnn(C)c2)Cc2nn(C)cc21 96060354 JFGDAZBPWCLDJI-LBPRGKRZSA-N 275.356 0.899 0 40 CCAB NC(=O)[C@H]1C[C@H](O)CN1CCSc1ccccc1 96410570 PELHMWISLKHRDT-CMPLNLGQSA-N 266.366 0.699 0 40 CCAB Cn1nccc1C(=O)N[C@H](c1ccccc1)c1nnn[nH]1 95335350 MKYPGPASGYYHQD-LLVKDONJSA-N 283.295 0.453 0 40 CCAB CN(C)C[C@]12COC[C@H]1CN(C(=O)C1CCOCC1)C2 96216797 OZWRXLLBLLAXNV-HIFRSBDPSA-N 282.384 0.450 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)Nc2ccn(C)n2)C1 96418475 YWEKANNBBSLQKW-SECBINFHSA-N 258.347 0.809 0 40 CCAB Cn1cc(CN2CC[C@H](O)[C@@H]2Cc2ccncc2)cn1 96061647 IGFZRJLOXZCYBN-GJZGRUSLSA-N 272.352 0.993 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)NCCn1nccn1 238912086 SGWVSXRCFQSXJL-LLVKDONJSA-N 260.297 0.862 0 40 CCAB CN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1 96040662 NSBSYBMASUFOAW-UHTWSYAYSA-N 276.340 0.316 0 40 CCAB COC[C@]1(N)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 242592418 OTUJAIPKISDJAE-UTUOFQBUSA-N 273.329 0.680 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccc(C)s2)C1 257234896 GVMSTNYHKYBHGU-NSHDSACASA-N 295.408 0.806 0 40 CCAB Cn1cc(-c2cncc(C(=O)N[C@H]3CCCNC3=O)c2)cn1 257240374 HTDIKIGAIQCTQA-ZDUSSCGKSA-N 299.334 0.491 0 40 CCAB O=C(O)Cn1cccc(C(=O)Nc2nccs2)c1=O 257198141 UMZSCAFAEZYHCY-UHFFFAOYSA-N 279.277 0.642 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)NCc1ccccn1 253471975 HGGQZUVOIRDDOJ-UHFFFAOYSA-N 273.292 0.719 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)CCN2CCCC2)[C@H]1O 257281430 OPDWHNORXOQNAQ-YRGRVCCFSA-N 270.373 0.517 0 40 CCAB CCN(CC)C(=O)CN1CC[C@@H](OC)[C@H](CC(N)=O)C1 585275440 CGTNAJNSVLADEL-VXGBXAGGSA-N 285.388 0.067 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@]2(COC)CC(N)=O)n1 585276729 HVUPGPVQDYZGLD-CQSZACIVSA-N 294.355 0.400 0 40 CCAB CN(CC(=O)NCCCn1cncn1)Cc1ccccc1 68425595 GBIGDPZCRMEFEN-UHFFFAOYSA-N 287.367 0.916 0 40 CCAB Cc1nc(CN2CCC[C@H](NCCn3cccn3)C2)no1 69700045 LILPRVGQNVUOGS-ZDUSSCGKSA-N 290.371 0.829 0 40 CCAB CC(=O)NC[C@H]1CN(c2ccnc(C)n2)CCO1 78267639 DXZJIOWYRINQJH-NSHDSACASA-N 250.302 0.126 0 40 CCAB O=C(COc1ccccc1)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468841 XZLMBQBOWVTERV-NTZNESFSSA-N 265.309 0.313 0 40 CCAB O=S(=O)(NC[C@@]1(O)CCc2ccccc2C1)C1CC1 85560228 ZHIOENPZZLZHAA-CQSZACIVSA-N 281.377 0.988 0 40 CCAB O=C(NCc1ccccc1F)C1=NO[C@]2(CCNC2)C1 96157282 FSZKOYSBBTZRFF-CQSZACIVSA-N 277.299 0.950 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 28491292 CPWULUNCDFCIPW-UHFFFAOYSA-N 284.337 0.067 0 40 CCAB O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 17916804 NCCNODYUTCPTTK-NIFPGPBJSA-N 285.255 0.858 0 40 CCAB Cc1cc(C)c(CNC(=O)CCn2cncn2)c(=O)[nH]1 23749766 HTCHNUAERYZRPF-UHFFFAOYSA-N 275.312 0.290 0 40 CCAB CCN1C[C@H]2CN(C(=O)c3csc(C)n3)C[C@@H](C1)O2 1565547356 QFHOHUVJIQPCGO-PHIMTYICSA-N 281.381 0.997 0 40 CCAB COC(=O)NCc1nnnn1-c1ccc(F)cc1 10594473 KYZWJNRSOKKWQK-UHFFFAOYSA-N 251.221 0.657 0 40 CCAB O=C(NC1CCN(c2ncccn2)CC1)c1cnccn1 40106647 KZKMBUIMBRQYCB-UHFFFAOYSA-N 284.323 0.665 0 40 CCAB O=C(C[C@H]1Cn2ncnc2NC1=O)NCCc1ccccc1 30874292 VWKUFTKPDWRDHD-LBPRGKRZSA-N 299.334 0.595 0 40 CCAB COC(=O)CC1CCN(C(=O)CCC(=O)O)CC1 20220491 KDCFPICLOCEKAC-UHFFFAOYSA-N 257.286 0.653 0 40 CCAB Cc1cc(C)n(C[C@@H](C)CNC(=O)c2nccnc2N)n1 40555182 GDTKRNJANQXRPQ-VIFPVBQESA-N 288.355 0.938 0 40 CCAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 101359521 ONQGDCDWHZJBRV-NDBYEHHHSA-N 299.282 0.916 0 40 CCAB CCCn1nc(C(=O)N2CCC[C@H](C(=O)O)C2)ccc1=O 36974617 QMGCSXBVUAOXFL-JTQLQIEISA-N 293.323 0.590 0 40 CCAB C[C@@H]1CCCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)C1 29509998 ZCYPQVRDNUYQAJ-XUIVZRPNSA-N 291.351 0.356 0 40 CCAB CC1(c2ccccc2)S(=O)(=O)CCS1(=O)=O 1679050 WXDKHNWYVYCQOS-UHFFFAOYSA-N 260.336 0.703 0 40 CCAB CCc1nnc(CN2CCO[C@@H](CN(C)C)C2)o1 69739162 SQAIXTYEZRNNSW-JTQLQIEISA-N 254.334 0.394 0 40 CCAB CN(C)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 6711765 ILOSIOKAFLIURU-WDEREUQCSA-N 261.325 0.949 0 40 CCAB COCCN1CCN(C(=O)Cc2ccc(C)nc2)CC1=O 91984073 UXYQMOUPRZZRJM-UHFFFAOYSA-N 291.351 0.250 0 40 CCAB Cn1ccc(CNC(=O)c2c(Br)cnn2C)n1 2778499 FVNMLOLEVFQBAJ-UHFFFAOYSA-N 298.144 0.846 0 40 CCAB O=S1(=O)C[C@@H](c2ccccc2)[C@@H](S(=O)(=O)O)C1 23549956 ZDOFXVZCQRHKKZ-UWVGGRQHSA-N 276.335 0.455 0 40 CCAB CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C(C)C)C(=O)[C@H]13)O2 100293509 AEDVTSVCGQKNTJ-BBGACYKPSA-N 265.309 0.740 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2cnn(C)c2)[C@@H](C)CO1 106074074 DVBFGDLNGHJJAR-IUCAKERBSA-N 259.331 0.218 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C2CCNCC2)C(=O)C1 59721938 SKNLHXXLVUSUQX-UHFFFAOYSA-N 283.372 0.818 0 40 CCAB C[C@H]1CCCN(C(=O)CCNC(=O)c2ccc[nH]c2=O)C1 58311475 DWMTYKWSEAEQSB-NSHDSACASA-N 291.351 0.753 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)N[C@@H](C)c1nncn1C 89969155 GPJRAHFKYAGMQS-WDEREUQCSA-N 281.360 0.944 0 40 CCAB O=C(NC[C@H]1CCCO1)C(=O)NC1CCCCC1 2338264 HJQPGBAGLMAKEI-LLVKDONJSA-N 254.330 0.731 0 40 CCAB O=c1[nH]nc2c(S(=O)(=O)N3CCCCC3)cccn12 62591945 CYCUNAYNFLMAPC-UHFFFAOYSA-N 282.325 0.197 0 40 CCAB C[C@@H](c1nnnn1-c1ccccc1)S(C)(=O)=O 48497358 IWQVNNUKXYEWQZ-QMMMGPOBSA-N 252.299 0.768 0 40 CCAB Cc1ccc(C)c(OC[C@H](O)CN2C(=O)N[C@@H](C)C2=O)c1 12901240 VQHQDFTVKFOFAK-NWDGAFQWSA-N 292.335 0.983 0 40 CCAB COCCCNC(=O)c1c(C)oc2nc[nH]c(=O)c12 12986852 YZUPPQKVJIVGPE-UHFFFAOYSA-N 265.269 0.591 0 40 CCAB Cc1ccc(C)c(OC[C@@H](O)CN2C(=O)CN(C)C2=O)c1 12920067 XNEJEYRIIHGPHT-LBPRGKRZSA-N 292.335 0.937 0 40 CCAB COc1ccccc1NC(=O)C(=O)NC[C@H]1CCCO1 4122297 CMMBWWCYZWYCCZ-SNVBAGLBSA-N 278.308 0.929 0 40 CCAB Cc1nc([C@@H]2CCCN2CCNS(C)(=O)=O)no1 75607036 VMVVYZAVOBWTHK-VIFPVBQESA-N 274.346 0.064 0 40 CCAB NCC(=O)N1CCN(CCOCc2ccccc2)CC1 8700939 YRRSFAMJMZPNNR-UHFFFAOYSA-N 277.368 0.306 0 40 CCAB in-vitro C[C@H](C(=O)N1CCC[C@H](n2cccn2)C1)N1CCOCC1 65615025 JBKQXTCYFZIXCJ-KGLIPLIRSA-N 292.383 0.767 0 40 CCAB O=C(CN1CCOCC1)NCCOc1ccccc1 14227195 XEOJDDDCGDOTAQ-UHFFFAOYSA-N 264.325 0.514 0 40 CCAB COC(=O)COC(=O)CNC(=O)c1ccc(C)c(C)c1 14674004 QMTSGMOMVUCDEO-UHFFFAOYSA-N 279.292 0.749 0 40 CCAB CC(C)[C@@H](Sc1cccc[n+]1[O-])C(=O)NC(N)=O 5780103 FJFPDLNNQOYHSE-SECBINFHSA-N 269.326 0.632 0 40 CCAB COc1coc(C(=O)NCc2cccnc2)cc1=O 16850748 LERGXGPGLWYMTK-UHFFFAOYSA-N 260.249 0.973 0 40 CCAB Cc1cc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)on1 78788967 OEMPCYNSJDEPAO-VXGBXAGGSA-N 279.340 0.654 0 40 CCAB Cc1cc(N(C)CC(=O)N2CCCC2)n2ncnc2n1 71858411 DHTWIWXZPZDIQI-UHFFFAOYSA-N 274.328 0.491 0 40 CCAB CN(CC(=O)O)C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 96598123 ODNQMDINADVDGL-LBPRGKRZSA-N 290.319 0.578 0 40 CCAB COC(=O)[C@H](C)[C@@H](C)OC(=O)C1CCN(C(C)=O)CC1 95432674 RSMIRXUVRIOXGZ-NXEZZACHSA-N 285.340 0.986 0 40 CCAB CCS(=O)(=O)N(CCc1cccs1)CC(=O)NC 95982009 NLHWEOQDLCSSFY-UHFFFAOYSA-N 290.410 0.688 0 40 CCAB COC[C@H](O)CNc1nccc(C(F)(F)F)n1 79617949 HLTMZUDLHLOCIT-ZCFIWIBFSA-N 251.208 0.915 0 40 CCAB CCn1cc(S(=O)(=O)N[C@@H](CN)C2CC2)nc1C 79864395 QQEFSSLAYLORPK-JTQLQIEISA-N 272.374 0.227 0 40 CCAB NC(=O)c1ccccc1NS(=O)(=O)N1CCCCC1 74753022 NENGJAOIFFHXBY-UHFFFAOYSA-N 283.353 0.928 0 40 CCAB COCCNC(=O)c1cc(OC)c(OC)cc1N 20155476 WQEQSGMTPSBFDU-UHFFFAOYSA-N 254.286 0.662 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc(N(C)C)nc2)CC1 39771369 KSBYPAVDWSDDDU-UHFFFAOYSA-N 284.385 0.084 0 40 CCAB Cn1nc(C2CN(C(=O)c3cnco3)C2)c2nccnc21 72386345 YBHONNSKFFGMPS-UHFFFAOYSA-N 284.279 0.591 0 40 CCAB O=C1CCCN1CCNc1cnc([C@H]2CCCNC2)cn1 72365316 IKARMZFDMFRQKD-LBPRGKRZSA-N 289.383 0.978 0 40 CCAB COCCCN1Cc2nc(N3CCOCC3)ncc2C1=O 46087993 KODQYHMALZFGJB-UHFFFAOYSA-N 292.339 0.306 0 40 CCAB Cc1cc(C(=O)NCC(=O)NC2CCCC2)n(C)n1 40757459 UKVDNZAMODQERK-UHFFFAOYSA-N 264.329 0.517 0 40 CCAB COC(=O)c1ccc(CN2C[C@H](C(=O)OC)CC2=O)cc1 45953384 DCQHHHOQZYBJLQ-GFCCVEGCSA-N 291.303 0.995 0 40 CCAB CCn1ncc(N2CCCNCC2)c(Cl)c1=O 132873650 QTWARMUOPXYOPI-UHFFFAOYSA-N 256.737 0.716 0 40 CCAB CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCCCO 222743649 NGUSZSXRJFMGTA-GFCCVEGCSA-N 278.352 0.922 0 40 CCAB Cc1cccc(F)c1S(=O)(=O)N1CCn2ncnc2C1 332645416 SANCMNGANGCIJA-UHFFFAOYSA-N 296.327 0.930 0 40 CCAB NC(=O)[C@@H]1CCC[C@H]1NC(=O)CCc1cccnc1 96440951 AICPDUWNXBRBBH-VXGBXAGGSA-N 261.325 0.784 0 40 CCAB Cn1nc(C(=O)Nc2cnn([C@H]3CCOC3)c2)ccc1=O 96123007 DOCWKWBVRICOOS-JTQLQIEISA-N 289.295 0.191 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H]2C[C@@H](C)O[C@@H]2C1 96045744 ULEKSMBEBICNJZ-JFUSQASVSA-N 299.396 0.835 0 40 CCAB CN(C)C(=O)c1cccc(CCNS(C)(=O)=O)c1 96428283 KNYATEAMEKEZNX-UHFFFAOYSA-N 270.354 0.480 0 40 CCAB CC(=O)N1CCO[C@@H]2CN(c3ncccn3)CC[C@@H]2C1 96249844 QFWGXFWGXTXWCY-CHWSQXEVSA-N 276.340 0.550 0 40 CCAB CCNC(=O)[C@H]1CCNC[C@@H]1NC(=O)OC(C)(C)C 96510345 NOBAGEUEQWTVSL-UWVGGRQHSA-N 271.361 0.625 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cccnc1 42383794 RXLLYYZSZVGTEY-VIFPVBQESA-N 254.311 0.246 0 40 CCAB O=C(O)CCC(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257343176 ZRUIGKURAWUASW-VXGBXAGGSA-N 279.292 0.502 0 40 CCAB O=C(COc1ccccc1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257206475 BDQILVUBALZBKV-UMVBOHGHSA-N 279.336 0.846 0 40 CCAB CCN(Cc1ccc(C)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 575420078 FJUBMSVJPYFOIP-KGLIPLIRSA-N 283.393 0.975 0 40 CCAB OCc1c(I)cnn1CCF 685936352 SDMKILZGLZOOAB-UHFFFAOYSA-N 270.045 0.950 0 40 CCAB CCN(CC)C(=O)N1CCN(C(=O)c2cc[nH]n2)CC1 48574304 SGNIYENWNVOXRX-UHFFFAOYSA-N 279.344 0.629 0 40 CCAB Cc1nnc(CN2CCN(CC(=O)NC(C)(C)C)CC2)o1 95939069 QALNFZKPQWXWFY-UHFFFAOYSA-N 295.387 0.410 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)C(=O)[C@@H]23)cc1 100018216 LEMKRLXDXXQHNC-GZZJDILISA-N 275.260 0.739 0 40 CCAB COc1ncccc1C(=O)N[C@H](CCC(=O)O)C(=O)O 3155120 QDZPKXXNXLAZMU-MRVPVSSYSA-N 282.252 0.138 0 40 CCAB Cc1nsc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889068358 SWNWSUQDHHNNIA-SECBINFHSA-N 268.342 0.330 0 40 CCAB CCn1c(=O)n(CC)c2cc3[nH]c(=O)c(NN)nc3cc21 5400089 QXZHEOUQCLNMHW-UHFFFAOYSA-N 288.311 0.365 0 40 CCAB CNC(=O)[C@@]1(C)CN(Cc2nccs2)CCO1 205678753 GDDDSULORBDEFH-LLVKDONJSA-N 255.343 0.480 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)[C@H]3CCOC3)CC[C@H]2C1 1565545514 HUHBTHZZDPCHNI-SOUVJXGZSA-N 296.411 0.981 0 40 CCAB O=C(O)c1ccc(NC(=O)c2n[nH]c(-n3cnnc3)n2)cc1 4772721 FRXSGROWPWGTFD-UHFFFAOYSA-N 299.250 0.336 0 40 CCAB O=C(NCCCN1CCCC1=O)C(=O)NC1CCCC1 10325678 WMJDOPUWLGCECQ-UHFFFAOYSA-N 281.356 0.174 0 40 CCAB CC(=O)Oc1cc2nc[nH]c(=O)c2cc1OC(C)=O 117741684 BOGKBLCFWWOPSU-UHFFFAOYSA-N 262.221 0.774 0 40 CCAB CC(=O)N1CCC[C@@]2(CCCC(=O)N2CCN(C)C)C1 2055814147 ALBJUQODUQJICC-HNNXBMFYSA-N 281.400 0.942 0 40 CCAB CC(=O)N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1 11903445 UJDWLPQTGUGUOH-UHFFFAOYSA-N 276.340 0.317 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC=CCC1 31649764 JIIFFQXUIXSNBG-WDEREUQCSA-N 280.324 0.233 0 40 CCAB O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1 20434596 SOAOZKVUBORQOZ-MNOVXSKESA-N 254.717 0.679 0 40 CCAB NC(=O)C1CCN(C(=O)c2cn(-c3ccccc3)nn2)CC1 40506024 VFRVAKANQWMJAV-UHFFFAOYSA-N 299.334 0.605 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(C)nn1C 20606592 LYMVZJKUJCROSI-LLVKDONJSA-N 288.311 0.782 0 40 CCAB Cc1occc1C(=O)N1CCO[C@@H](CC(=O)O)C1 91293464 ILPHBRKNSOSCLN-VIFPVBQESA-N 253.254 0.904 0 40 CCAB C[C@@H](CN1CCOCC1)NS(=O)(=O)N1CCCCC1 46035644 IUTMEBWFGHZYDD-LBPRGKRZSA-N 291.417 0.027 0 40 CCAB C[C@H](O)CN1CCN([C@H](C)C(=O)N2CCCCCC2)CC1 69737165 XRUHKSYWKZIGHX-LSDHHAIUSA-N 297.443 0.776 0 40 CCAB O=C(CCNc1ncnc2[nH]cnc12)N1CCSCC1 12390582 YPWRSHRLIMLHDB-UHFFFAOYSA-N 292.368 0.730 0 40 CCAB CC(C)CCNC(=O)[C@H]1CCCCN1S(C)(=O)=O 24441134 MDTFVSFESOLUGC-LLVKDONJSA-N 276.402 0.963 0 40 CCAB C[C@H](O)CNC(=O)NCc1ccc(S(C)(=O)=O)cc1 47675108 KIBCRHKITKIHEK-VIFPVBQESA-N 286.353 0.270 0 40 CCAB CCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1 57355876 SXHZMFORKBRGDQ-STQMWFEESA-N 262.309 0.721 0 40 CCAB COc1ccc(NC(=O)c2c(N)no[n+]2[O-])c(OC)c1 1425176 IYHCAUPUZADZSV-UHFFFAOYSA-N 280.240 0.160 0 40 CCAB CN(C)S(=O)(=O)c1ccc(=O)n(C[C@H]2CCCO2)c1 25255374 ONEVTIWBEJDHGQ-SNVBAGLBSA-N 286.353 0.278 0 40 CCAB CCOc1ncccc1C(=O)O[C@@H](C)C(=O)NC 26420354 PWEXUEXFQZFYQD-QMMMGPOBSA-N 252.270 0.772 0 40 CCAB C[C@@H]1C[C@H]1C(=O)NC[C@H](O)COc1ccc2c(c1)OCO2 58149557 KGQQDOVOTLIMTO-JFGNBEQYSA-N 293.319 0.927 0 40 CCAB Cc1nnc(NC(=O)N[C@H](C)CN2CCOCC2)s1 44937005 BMOLMPLWIXJOIV-MRVPVSSYSA-N 285.373 0.689 0 40 CCAB O=C(CNc1cccc(F)c1)N[C@@H]1CCS(=O)(=O)C1 12600673 IHFYCQJKIGRZOF-LLVKDONJSA-N 286.328 0.541 0 40 CCAB C[C@@H](Cn1cccn1)NS(=O)(=O)N1CCC[C@@H](C)C1 45742017 MCZIQYFKPKUWAD-NEPJUHHUSA-N 286.401 0.838 0 40 CCAB C[C@H](NS(=O)(=O)N1CCOCC1)c1cccnc1 48289912 WJBDYYSGDFCAEW-JTQLQIEISA-N 271.342 0.309 0 40 CCAB O=C(CCNc1ncccn1)NCCc1c[nH]cn1 13687255 OPJGJVHURFQVHX-UHFFFAOYSA-N 260.301 0.361 0 40 CCAB Cc1ccc(O)c(C(=O)c2cnn3c(N)nnc3c2)c1 6590001 HJWXAYAGYOTQRR-UHFFFAOYSA-N 269.264 0.952 0 40 CCAB COc1ccc(N(CCCC(N)=O)S(C)(=O)=O)cc1 113966457 PHBZDDUFTAOPMI-UHFFFAOYSA-N 286.353 0.727 0 40 CCAB O=c1cc(CN2CCNCC2)nc2sccn12 19230078 AJUYJZMIDWFGQL-UHFFFAOYSA-N 250.327 0.161 0 40 CCAB CN(CC(=O)NC1CC1)S(=O)(=O)c1ccccc1F 7702619 QJHDBUIHDDEZAU-UHFFFAOYSA-N 286.328 0.725 0 40 CCAB O=C(O)c1csc(CNC(=O)[C@@H]2CCCOC2)n1 90932556 SCSCQRZKWFUXIS-SSDOTTSWSA-N 270.310 0.884 0 40 CCAB Cn1ncnc1NC(=O)N1CC[C@@H](Oc2cccnc2)C1 91185450 XHLARLMIEBTIFS-LLVKDONJSA-N 288.311 0.895 0 40 CCAB NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)NC[C@@H]1CCCO1 84137172 UDOSLDJNMNSODN-AXFHLTTASA-N 269.345 0.509 0 40 CCAB C=CC(=O)N1CC2(C)CN(C(=O)C=C)CC(C)(C1)C2=O 9486386 PEDVXXDRZRTEPD-UHFFFAOYSA-N 276.336 0.625 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCOC3(CCCC3)C2)c1 96476665 QULFQYPRDSRSMH-UHFFFAOYSA-N 285.369 0.754 0 40 CCAB C[C@@H]1CN(c2ncnc3c2cnn3CCO)C[C@@H](C)O1 97200194 KJGAJTYTXMHMRJ-NXEZZACHSA-N 277.328 0.432 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(CC3CCOCC3)C2)C1=O 84597335 NWTHJJZIZCPXBA-OAHLLOKOSA-N 295.383 0.818 0 40 CCAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(N)=O)cc1 409205995 LKEBUKGUWJVTMR-VIFPVBQESA-N 286.353 0.628 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(CNC(=O)[C@H]2CO)C1 95829434 HCZBXZAICRTFQV-RNCFNFMXSA-N 270.329 0.352 0 40 CCAB in-vitro CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(CO)C(=O)O 218014656 NSYRSKBNEOYAOD-HOSYDEDBSA-N 270.306 0.260 0 40 CCAB Nc1n[nH]c(C(=O)O)c1I 72339194 FLMJUYFSPVRMSK-UHFFFAOYSA-N 252.999 0.295 0 40 CCAB S=C(NCCN1CCOCC1)Nc1ccncc1 223892609 VNSLCCPHJBTXFY-UHFFFAOYSA-N 266.370 0.700 0 40 CCAB O=C(O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)C1 96516746 REQWWOBRLNNDFL-SECBINFHSA-N 277.324 0.950 0 40 CCAB CCc1n[nH]c(=S)n1CCNC(=O)CN(C)C(C)C 96440897 ZCQGRABUAKJDMO-UHFFFAOYSA-N 285.417 0.959 0 40 CCAB COCc1cc(=O)n(C)c(N2CCC[C@@H](C(=O)O)C2)n1 96516814 LGPLWQHSWORPGV-SECBINFHSA-N 281.312 0.228 0 40 CCAB Cc1nc2ccc(NCCSCCCO)nn2n1 252488932 JCFPGPPMJIGGHK-UHFFFAOYSA-N 267.358 0.960 0 40 CCAB CCn1cc(Br)c2[nH]nc(N)c2c1=O 575423311 MFBHONJEVKHCAW-UHFFFAOYSA-N 257.091 1.089 0 40 CCAB CCc1nnsc1C(=O)NCc1cnn(C)c1 48920331 HGQRJOIFTKQMNJ-UHFFFAOYSA-N 251.315 0.764 0 40 CCAB CCN1CCC(N(C)CCNS(=O)(=O)CC)CC1 77248594 GIXWQMNQTXSCSB-UHFFFAOYSA-N 277.434 0.342 0 40 CCAB O=C1OCC/C1=C/OCCO/C=C1\CCOC1=O 5201469 MQTARBWFTKBVBP-FKJILZIQSA-N 254.238 0.681 0 40 CCAB CS(=O)(=O)c1nnc(NC(=O)c2ccco2)s1 13570040 NAEUSPXVOFHFDW-UHFFFAOYSA-N 273.295 0.787 0 40 CCAB Nc1ccn(CCOC(=O)c2ccccc2)c(=O)n1 16957462 LYHLMJBEGDMHSX-UHFFFAOYSA-N 259.265 0.683 0 40 CCAB CC(C)[C@@H]1C(=O)NCCN1C(=O)CC1C[C@@H]2CC[C@@H](C1)N2 155757248 LATYKSAPZPNUMQ-KCQAQPDRSA-N 293.411 0.890 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H](C)O1 5722918 XMAFQPWDTCGCJH-HKVUECMASA-N 299.245 0.747 0 40 CCAB in-vitro Cc1cc(N2CCN(CCC(=O)O)CC2)nc(C)n1 37756733 JDKAVEKBSSHAGU-UHFFFAOYSA-N 264.329 0.690 0 40 CCAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCC(C)C 13070818 RVUUTCXOCNGLLE-UHFFFAOYSA-N 286.353 0.728 0 40 CCAB O=C(CN1CCOCC1)c1cccc2c1OCCO2 22078616 FRKHSQKULPADOU-UHFFFAOYSA-N 263.293 0.973 0 40 CCAB CC(=O)NC[C@@H]1CN(c2ccc3c(c2)OCO3)C(=O)O1 9106688 KTZPDYXVMRANMK-SNVBAGLBSA-N 278.264 0.877 0 40 CCAB O=C(NCCCN1CCCC1=O)C(=O)Nc1nccs1 10327678 PZNMGYNWKAXMNF-UHFFFAOYSA-N 296.352 0.210 0 40 CCAB CC(C)(C)C(=O)N[C@@H]1CCCN(CC(=O)NC2CC2)C1 358380154 XKEZVASQHPIFJV-GFCCVEGCSA-N 281.400 0.892 0 40 CCAB CC(C)C[C@H](NC(=O)c1ccc(O)nn1)C(=O)O 32027060 IHDBDYBKLCJGRV-QMMMGPOBSA-N 253.258 0.411 0 40 CCAB C[C@H]1C[C@H]1C(=O)NCCC(=O)Nc1nncs1 30568305 RWLNIWDNECKRBZ-NKWVEPMBSA-N 254.315 0.639 0 40 CCAB O=C(O)C1=C[C@H](c2ccc(O)cc2)n2ncnc2N1 100241598 DDDSBTYTEZUZSE-SNVBAGLBSA-N 258.237 0.967 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)NC[C@@H]1CCCCN1 20255618 UUWGKKHEHKMEDE-JTQLQIEISA-N 272.374 0.447 0 40 CCAB O=C(CC[C@H]1CCCO1)NC[C@H]1CCS(=O)(=O)C1 46198596 GETWFSGPXRLCCO-GHMZBOCLSA-N 275.370 0.497 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccccc1O 3851308 JPAZEDWWVPYSIR-RHYQMDGZSA-N 275.260 0.985 0 40 CCAB CC(=O)O[C@H](C)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 4804108 DRGGRGCCCZZWAL-IEBDPFPHSA-N 251.282 0.889 0 40 CCAB C[C@@H](NC(=O)NCCNc1ncccn1)c1nncn1C 46964048 KTJPEDQOCZCEPQ-SECBINFHSA-N 290.331 0.077 0 40 CCAB COc1ccccc1CCNC(=O)NC[C@H](C)O 47672858 FKGKCGFODHXMIL-JTQLQIEISA-N 252.314 0.918 0 40 CCAB C[C@@H]1CN([C@H](C)CNC(=O)Cn2cccn2)C[C@@H](C)O1 106056200 PHHCVSHZNKVPAV-JHJVBQTASA-N 280.372 0.497 0 40 CCAB COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1NN 1385331 FMKVZGXGGANQCZ-UHFFFAOYSA-N 290.279 0.313 0 40 CCAB C[C@H](C(N)=O)N1CCC(CCN2CCOCC2)CC1 58401930 JIAHPSJYQUQKNE-GFCCVEGCSA-N 269.389 0.295 0 40 CCAB CCC[C@@H](C)NC(=O)CN1CCS(=O)(=O)CC1 58915984 XQUZQARCFWGERA-SNVBAGLBSA-N 262.375 0.022 0 40 CCAB C[C@H](SCc1nnnn1C1CC1)C(=O)NC1CC1 48675434 JZQIZPLDDCURKS-ZETCQYMHSA-N 267.358 0.908 0 40 CCAB CC(C)Cc1noc(CNc2ccn(CC(N)=O)n2)n1 48838635 YPICTTISFMYXNB-UHFFFAOYSA-N 278.316 0.562 0 40 CCAB CS(=O)(=O)NCc1nc(Cc2ccccc2)no1 49282604 HPCAMNGIPCKQOC-UHFFFAOYSA-N 267.310 0.710 0 40 CCAB COCCCNC(=O)[C@@H]1CCCN(c2ncccn2)C1 6145421 LJZSCVBILBGCGZ-GFCCVEGCSA-N 278.356 0.846 0 40 CCAB CN(C)CCS(=O)(=O)c1ccccc1C(=O)O 19425156 IPYXLIMCKQNUIJ-UHFFFAOYSA-N 257.311 0.720 0 40 CCAB in-vitro Nc1nc(N)nc(COC(=O)CC2CCCC2)n1 6987043 DJBOUTHLVUDKCN-UHFFFAOYSA-N 251.290 0.660 0 40 CCAB Cc1cccnc1NC(=O)C(=O)NC[C@H]1CCCO1 9857332 FYYSQFAGDGBZGU-SNVBAGLBSA-N 263.297 0.624 0 40 CCAB O=[S@](CCN[C@@H]1CCc2ncnn2C1)c1ccccc1 75603451 RDJWOAWKRZVPNX-ODXCJYRJSA-N 290.392 0.990 0 40 CCAB Cc1nc(NC(=O)CNC(=O)c2cc(C)oc2C)n[nH]1 72294998 XYGQZXHYFZDBDD-UHFFFAOYSA-N 277.284 0.691 0 40 CCAB CCn1cc(N[C@H](C)C(=O)NC(=O)NC2CC2)cn1 97139817 YISQEWJDCBGEFG-MRVPVSSYSA-N 265.317 0.692 0 40 CCAB CC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NOC 97212489 KMWQDWDESRQREJ-SECBINFHSA-N 297.336 0.181 0 40 CCAB CN(C)C(=O)CN1CCOC[C@@H]1c1cccn1C 97379630 RCIFGIDUDYAKLP-GFCCVEGCSA-N 251.330 0.487 0 40 CCAB CSc1ccc(S(=O)(=O)N[C@H]2CNC(=O)C2)cc1 95941912 GFLMOAMBBXSMPR-MRVPVSSYSA-N 286.378 0.575 0 40 CCAB CN1CCC(N(C)CCN(C)[C@@H]2CCN(C)C2=O)CC1 89375215 OYKJIWWQZXOELJ-CQSZACIVSA-N 282.432 0.175 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2ccc3ccccc3n2)CCO1 72379679 HSSYRIWJMSNWGD-MRXNPFEDSA-N 299.330 0.951 0 40 CCAB CSc1nc(C)c(CCC(=O)OCC(N)=O)c(C)n1 7434746 KGFDTKLDHURYAI-UHFFFAOYSA-N 283.353 0.776 0 40 CCAB CCOC(=O)[C@]1(CN)CC[C@@H](S(=O)(=O)CC)C1 217946550 XLAKIGYDWBDAQQ-MWLCHTKSSA-N 263.359 0.482 0 40 CCAB Cn1cnnc1C1(C)CCN(C(=O)c2cnccn2)CC1 72385264 NKMOFADFMIGEOW-UHFFFAOYSA-N 286.339 0.799 0 40 CCAB COc1nn(C)cc1C(=O)N1CC2(COC(C)(C)OC2)C1 70971858 DWJIKRGIBYCMRU-UHFFFAOYSA-N 295.339 0.654 0 40 CCAB CC(=O)NCc1ccccc1N1CCN(C(C)=O)CC1 72230282 VQOALBUWTZZYBC-UHFFFAOYSA-N 275.352 0.991 0 40 CCAB C[C@@H]1SCCN(C(=O)[C@@H]2CCNC(=O)C2)[C@H]1C 89920011 FGNFAFGVXYHAQM-LPEHRKFASA-N 256.371 0.865 0 40 CCAB O=C(N[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12)C1CC1 96064565 PRNFNADSPDZRJD-JHJVBQTASA-N 288.351 0.739 0 40 CCAB CN(C)CCNC(=O)c1n[nH]c2c1CCCCC2 96231373 VFQVZXSLWGQXLH-UHFFFAOYSA-N 250.346 0.970 0 40 CCAB Cc1oncc1C(=O)N[C@@H]1CCc2c(ccc(=O)n2C)C1 96086838 BZJNZICVBIPIHD-LLVKDONJSA-N 287.319 0.969 0 40 CCAB O=c1[nH]c(N2CCCNCC2)nc2ccsc12 96515921 UIZDPXZAVHASDM-UHFFFAOYSA-N 250.327 0.784 0 40 CCAB Cc1cc(CN2CC[C@H]3C(=O)NCCO[C@H]3C2)no1 96206221 VYFMSUATOQNCHA-NEPJUHHUSA-N 265.313 0.320 0 40 CCAB CNc1cc(CC[C@H]2CN(S(C)(=O)=O)CCO2)ccn1 257276989 NVZUDRFAVJRGCY-LBPRGKRZSA-N 299.396 0.716 0 40 CCAB Cc1ocnc1C(=O)N[C@@H]1CC[C@@H](n2ccnc2C)[C@@H]1O 257276529 NUDBJPQZHJCNJF-NQBHXWOUSA-N 290.323 0.982 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)=O)CCN1Cc1ccccc1 257305187 SOTSKGFDAASGAS-AWEZNQCLSA-N 275.352 0.465 0 40 CCAB CNC(=O)c1ccc(C)c(NC(=O)[C@H](N)CCOC)c1 52792651 FGDMDQYGZSFURC-LLVKDONJSA-N 279.340 0.657 0 40 CCAB CCc1ncnc(N[C@@H]2C[C@H](C(=O)O)C[C@@H]2O)c1F 662897840 YFUHYVIIKAMFJU-ZQARSLAVSA-N 269.276 0.814 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1ccc2ncccc2c1 61415976 XCSMZYNYQCYSLK-KGLIPLIRSA-N 271.320 0.951 0 40 CCAB O=C(O)CC[C@@H]1CCCCN1C(=O)[C@@H]1COCCO1 50921937 BRTDNDQKMKUVNT-QWRGUYRKSA-N 271.313 0.648 0 40 CCAB CSC[C@H]1CCCN1CCNS(C)(=O)=O 95970872 FIAVXQMCQAXLQL-SECBINFHSA-N 252.405 0.363 0 40 CCAB Cc1cnc2n(c1=O)C[C@@H](C(=O)NC1CC1)CS2 85473748 ZXCOIXROERPUJD-MRVPVSSYSA-N 265.338 0.552 0 40 CCAB O=C1CO[C@@H]2CN(C3COC3)C[C@@H]2N1c1ccccc1 1615154470 HSQDRMJHPJVVMR-UONOGXRCSA-N 274.320 0.501 0 40 CCAB CC(C)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C(C)(C)C)nn1 1549162708 VONRDPLIMQVBPY-DMDPSCGWSA-N 282.388 0.702 0 40 CCAB COCCCNC(=O)C(=O)Nc1ccc(C(=O)OC)cc1 5251273 JXHSWULSWVFVLK-UHFFFAOYSA-N 294.307 0.564 0 40 CCAB CNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1C 5863143 RSZRPUBBQSJDPP-UHFFFAOYSA-N 295.324 0.623 0 40 CCAB CCOCCC(=O)N1CCCN(C(=O)C2CC2)CC1 158322836 ZWIAGSPFFALIJN-UHFFFAOYSA-N 268.357 0.884 0 40 CCAB CCOc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1 15021529 QOSOPXPBMXWHEV-JQWIXIFHSA-N 279.292 0.745 0 40 CCAB C[C@H](C(=O)N1CCOCC1)n1nc(C2CC2)ccc1=O 575609652 ZBHJKKFLTMATGB-SNVBAGLBSA-N 277.324 0.541 0 40 CCAB CC(C)(C)C(=O)NCCC(=O)N1CCC[C@H](C(=O)O)C1 37435921 KYTQZERJPXZPQT-JTQLQIEISA-N 284.356 0.862 0 40 CCAB CNC(=O)[C@@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 37826685 FTTPLXFEAKZNPT-OLZOCXBDSA-N 275.352 0.814 0 40 CCAB O[C@H]1CCN(C2CCOCC2)CC[C@@H]1N1CCOCC1 2037849800 LVMKABCZOFUBHR-GJZGRUSLSA-N 284.400 0.323 0 40 CCAB COCCN1CC[C@@H]2CN(C(=O)Cc3ccccn3)C[C@@H]21 1565541920 RQVRLHJJWUZFRS-HIFRSBDPSA-N 289.379 0.803 0 40 CCAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(O)nn1 546219 VONRCCZLJDTICX-UHFFFAOYSA-N 273.248 0.841 0 40 CCAB Cc1nc(N2CCC[C@H]2C(N)=O)c2ccncc2n1 2086854506 JYPUXQMTLYPEBE-NSHDSACASA-N 257.297 0.787 0 40 CCAB O=C(NC1CC1)[C@H]1CN(CC(F)(F)F)CCO1 2086875536 YZIPNWJYKFGLKQ-MRVPVSSYSA-N 252.236 0.528 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)NCCC1=CCCCC1 38717813 NXRWGQJGCOBUNZ-SNVBAGLBSA-N 254.330 0.490 0 40 CCAB O=C(O)C1=C[C@@H](c2ccc(O)cc2)n2ncnc2N1 100241595 DDDSBTYTEZUZSE-JTQLQIEISA-N 258.237 0.967 0 40 CCAB CNC(=O)Cc1ccc(NC(=O)c2cnn(C)c2)cc1 29359605 WUFPNPYRHPLUML-UHFFFAOYSA-N 272.308 0.961 0 40 CCAB CNc1c(N2CCN(Cc3ccccc3)CC2)c(=O)c1=O 101692468 ISSYKIWWXVITCD-UHFFFAOYSA-N 285.347 0.647 0 40 CCAB Nc1nc(Cl)cc(N2CCN(CCCO)CC2)n1 60332591 FFYIHRLAKLYRAH-UHFFFAOYSA-N 271.752 0.217 0 40 CCAB CC[C@@H](OC[C@@H](O)CN(CCO)CCO)c1ccccc1 2694624 PPWHLKIGYGRXGC-JKSUJKDBSA-N 297.395 0.802 0 40 CCAB Cc1cccc(C)c1OC[C@H](O)CN1C(=O)CN(C)C1=O 32750830 JVTDKGYLFZWHEV-GFCCVEGCSA-N 292.335 0.937 0 40 CCAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC2CC2)C1=O 3460355 FOIVCRGGHSPOGP-OAHLLOKOSA-N 287.319 0.732 0 40 CCAB Cc1cc(NC(=O)CN2CC(n3cccn3)C2)on1 69529808 CFGGQOSNXLOMCO-UHFFFAOYSA-N 261.285 0.675 0 40 CCAB COCCCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2 4907871 RCTWUIVUENWQAA-UHFFFAOYSA-N 294.307 0.549 0 40 CCAB COC(=O)[C@H](NC(=O)/C=C/c1ccnn1C)C(C)C 29880435 QAWNUFURLQJHFB-BTDICHCPSA-N 265.313 0.747 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1nccs1 102206525 LOOXMJGTOKUUCL-XAMCCFCMSA-N 266.278 0.736 0 40 CCAB CCn1ccnc1CN1CCN([C@@H](C)C(=O)O)CC1 54743806 ZEZXAORKWUERIY-NSHDSACASA-N 266.345 0.494 0 40 CCAB Cc1c(C(=O)O[C@@H](C)C(=O)NC2CC2)cnn1C 22285164 XKAFRXWMWVPGMM-QMMMGPOBSA-N 251.286 0.552 0 40 CCAB O[C@@H]1[C@@H]2CO[C@H](O2)[C@@H]2O[C@@H](c3ccccc3)O[C@@H]12 104034769 JOPKJLNPGQZOJZ-WWBIDZNWSA-N 250.250 0.585 0 40 CCAB NC(=O)C1CCN(C(=O)[C@H]2CC=CC[C@H]2C(=O)O)CC1 873922 WNVISWNODRFHSP-WDEREUQCSA-N 280.324 0.377 0 40 CCAB O=C(C1CCOCC1)N1CCC[C@]2(CCNC2=O)CC1 108526832 VNIMOVTURFUYFE-HNNXBMFYSA-N 280.368 0.932 0 40 CCAB CN(C)CCN[C@H](CC(=O)Nc1ccccc1)C(=O)O 22791929 VAOIDPPYSZHLJX-GFCCVEGCSA-N 279.340 0.620 0 40 CCAB C[C@H](O)CN1CCN(CC(=O)NCc2ccco2)C[C@@H]1C 106868002 QLPLLPJEVCLDEY-STQMWFEESA-N 295.383 0.283 0 40 CCAB CCOC(=O)N(C)CC(=O)N1C[C@H](C)OC[C@@H]1C 47862726 HVDOKVQXFNLVTB-UWVGGRQHSA-N 258.318 0.711 0 40 CCAB C[S@](=O)(=S)OCCCCO[S@](C)(=O)=S 114096996 BURADZLAAPREQO-OKILXGFUSA-N 278.442 0.382 0 40 CCAB C[C@@H](O)CNC(=O)Nc1ccc(-n2cncn2)nc1 48134053 HYUDJBCKJYKFTA-MRVPVSSYSA-N 262.273 0.165 0 40 CCAB O=C1CC[C@H](C(=O)NCCc2cn3ccccc3n2)CN1 48112693 KQCZTYDSWBLVPS-NSHDSACASA-N 286.335 0.519 0 40 CCAB Cn1ccnc1[C@@](O)(CC(=O)NC1CC1)C(F)(F)F 44896032 NCVGWRQWZQQILA-JTQLQIEISA-N 277.246 0.839 0 40 CCAB CC(C)C[C@@H](NS(C)(=O)=O)C(=O)NCc1cccnc1 44998128 QESVSPQFCKZPBF-GFCCVEGCSA-N 299.396 0.662 0 40 CCAB CCCn1c(N)c(Br)c(=O)n(C)c1=O 3345052 GEFIEODHEDWDMO-UHFFFAOYSA-N 262.107 0.302 0 40 CCAB COC(=O)CN1CCN(c2ncnc3ccccc23)CC1 58393871 LZXBSKILOIANAM-UHFFFAOYSA-N 286.335 0.925 0 40 CCAB COCCCNC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 58358017 YRZCSPLOTJFTST-LLVKDONJSA-N 256.346 0.644 0 40 CCAB CCOC(=O)c1ccc(S(=O)(=O)NC2CC2)o1 48263737 LDAASPKDSAGASL-UHFFFAOYSA-N 259.283 0.897 0 40 CCAB CN(Cc1ccncc1)C(=O)NC[C@H]1CCS(=O)(=O)C1 45673216 OMCFISIFEYBYHU-GFCCVEGCSA-N 297.380 0.658 0 40 CCAB O=C(COC(=O)c1ccc[nH]c1=O)NCc1ccccc1 3525628 JGTCSVWVJOHTQS-UHFFFAOYSA-N 286.287 0.848 0 40 CCAB CSCC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69951913 ALKHCMZAEPDBQF-NSHDSACASA-N 274.430 0.901 0 40 CCAB C[C@H]1CN(c2cc(N3CCNCC3)ncn2)C[C@@H](C)O1 38478080 ZQOCAEVYYFOPHX-TXEJJXNPSA-N 277.372 0.500 0 40 CCAB COCCSc1nnc(NC(=O)COC)s1 4373272 GYGPYKFBBQTXOJ-UHFFFAOYSA-N 263.344 0.862 0 40 CCAB Cc1ccc(CNC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cn1 65449377 YARNLASXNJITEA-LBPRGKRZSA-N 297.380 0.719 0 40 CCAB COC(=O)c1sc(NC(=O)COCC(=O)O)nc1C 6527606 UMGSEGOGWROHQI-UHFFFAOYSA-N 288.281 0.278 0 40 CCAB CNC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=N 5741633 BOAYVVHNKPCDBI-UHFFFAOYSA-N 299.363 0.749 0 40 CCAB CC(C)n1cnc(S(=O)(=O)N(C)C[C@H](C)O)c1 96008628 ZSEBZEHEOHSYGX-VIFPVBQESA-N 261.347 0.465 0 40 CCAB COc1ccc(CNC(=O)[C@@H](C)N2CCN(C)CC2)cc1 22585760 SVAGJNILYGQJNR-CYBMUJFWSA-N 291.395 0.947 0 40 CCAB COCCN1CCN(c2cc(C)nc(N)n2)C[C@H]1C 72276341 BPRZVDZKFWKITH-LLVKDONJSA-N 265.361 0.524 0 40 CCAB COCc1nn(CC(=O)N[C@H](C)c2cccs2)c(=O)o1 95413955 MTNLUEKYTORSSQ-MRVPVSSYSA-N 297.336 0.922 0 40 CCAB Cc1nc(C)c(C)c(N2CC[C@H](S(N)(=O)=O)C2)n1 95416522 CGSJMRMCBXPBPO-JTQLQIEISA-N 270.358 0.269 0 40 CCAB CCS(=O)(=O)NCCNC1(C(=O)OC)CCCC1 89274496 HNYHPLAODKROMS-UHFFFAOYSA-N 278.374 0.001 0 40 CCAB CC(C)NC(=O)CN1CCCN(Cc2ccon2)CC1 89885244 PZYUXANIUPWUSS-UHFFFAOYSA-N 280.372 0.707 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccs1)NC(=O)N2 20714550 OEBMXUKQSWRNGH-SSDOTTSWSA-N 278.293 0.360 0 40 CCAB COc1ccc([C@@H]2CC(=O)N=C3NC=NN32)c(OC)c1 38315258 NBPZINLOUFBKGA-JTQLQIEISA-N 274.280 0.880 0 40 CCAB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 218540244 URMSPROJNFYYJP-RWMBFGLXSA-N 268.382 0.416 0 40 CCAB O=C(c1conc1[C@H]1CCCN1)N1CCOCC1 72208429 DTBYPQMIWJMSFW-SNVBAGLBSA-N 251.286 0.572 0 40 CCAB C[C@@H]1CCCN(C(=O)CNCCn2cccn2)C1 72267837 KEFQKUQJEPUYCO-GFCCVEGCSA-N 250.346 0.731 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)CN)C1 79408976 NHGPFNYOEORMBH-SECBINFHSA-N 257.334 0.461 0 40 CCAB CN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)CN 79390808 GEBNGRVQRWJTQL-SNVBAGLBSA-N 271.361 0.661 0 40 CCAB O=C(c1cnc2ccccc2n1)N1CC(n2ccnn2)C1 225690768 BOXPZMSDNNTRNF-UHFFFAOYSA-N 280.291 0.918 0 40 CCAB C[C@@H](CCc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@@H]1O 40288548 FBJYIKUTEXSHKY-YUTCNCBUSA-N 283.393 0.755 0 40 CCAB CCCNC(=O)c1sc(NS(C)(=O)=O)nc1C 225876796 RZKDYDIUZZNBQD-UHFFFAOYSA-N 277.371 0.963 0 40 CCAB C[C@]1(C(=O)NCc2nc(-c3ccncc3)no2)CCCN1 195544166 MJZXKFBEKJQJOK-CQSZACIVSA-N 287.323 0.890 0 40 CCAB c1cnc(SCCOCCSc2nccnn2)nn1 96319458 DNEVXNTXKRQMMD-UHFFFAOYSA-N 296.381 0.958 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cccc(Cl)c2)CCO1 97238557 RLQDIGMLYYIMRR-LLVKDONJSA-N 282.727 0.927 0 40 CCAB COc1ncnc2c1CCN(C(=O)C1CCOCC1)CC2 96058754 LLWUCHDENBDXQL-UHFFFAOYSA-N 291.351 0.839 0 40 CCAB Nc1noc(CCNC(=O)[C@@H]2COc3ccccc32)n1 96449848 BDSCCKDZKFLZDK-SECBINFHSA-N 274.280 0.487 0 40 CCAB c1cnn(CCCO[C@@H]2CC[C@@H]3NCCO[C@H]32)c1 96041850 FOTZKBMZGMBIMB-YNEHKIRRSA-N 251.330 0.809 0 40 CCAB C[C@H](CO)NS(=O)(=O)N1CCC(C(C)(C)C)CC1 92012197 WPEPYMQZXRDCTO-SNVBAGLBSA-N 278.418 0.960 0 40 CCAB Cn1ccnc1S(=O)(=O)CCCNC(=O)C1CCCC1 96485834 AHFCYUMHEKSYCB-UHFFFAOYSA-N 299.396 0.890 0 40 CCAB CN1C(=O)CCN(S(C)(=O)=O)c2ccccc21 95399315 RSPZNUTWRAZQKY-UHFFFAOYSA-N 254.311 0.819 0 40 CCAB CC(C)(C)[C@@H]1OCCC[C@H]1CNS(N)(=O)=O 96411395 WJABTDYSIMNDKV-DTWKUNHWSA-N 250.364 0.621 0 40 CCAB C[C@@H](CNC(=O)Cn1ccccc1=O)N1CCCC1 42508655 VYFFYHHZGSDLAM-LBPRGKRZSA-N 263.341 0.449 0 40 CCAB Cc1cnc(N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)nc1 286586824 NRSPVTWDQQBESO-LBPRGKRZSA-N 298.412 0.893 0 40 CCAB CO[C@]1(CCC(N)=O)CCCN(Cc2cc[nH]n2)C1 585277714 XGCQKBDQOFACOM-ZDUSSCGKSA-N 266.345 0.656 0 40 CCAB CCOc1ccc(C=c2sc3n(c2=O)CCN=3)cc1 585680307 HPQCPUGBBZBLOA-UHFFFAOYSA-N 274.345 0.771 0 40 CCAB CS(=O)(=O)NCC[C@@H]1CN(CC2CC2)Cc2ccnn21 585112225 LPAMCQAAPATVRV-CYBMUJFWSA-N 298.412 0.589 0 40 CCAB O=C(C1CC(O)C1)N1CC(F)(F)C[C@@]2(CCNC2=O)C1 585093405 UWXCVWUTHDXMAF-KWPJZBAWSA-N 288.294 0.131 0 40 CCAB CO[C@@H]1CO[C@]2(CCCN(C(=O)[C@H]3[C@H]4COC[C@H]43)C2)C1 585103516 XMMZOVUYYYYJEM-DKBOKBLXSA-N 281.352 0.675 0 40 CCAB Cc1n[nH]cc1CN1C[C@H](CC(=O)N2CCCC2)[C@@H](O)C1 585275731 IUMNOMXZMZJVIR-JSGCOSHPSA-N 292.383 0.523 0 40 CCAB CCN(C[C@H]1CCCO1)C(=O)[C@H]1CCN(C)C(=O)C1 53427843 OWOCPDQBITUUJS-NWDGAFQWSA-N 268.357 0.882 0 40 CCAB CN1C[C@H](NS(=O)(=O)c2ccccc2Cl)CC1=O 58265759 RYVJJLCFUVFUPR-MRVPVSSYSA-N 288.756 0.849 0 40 CCAB C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccnc1 72300569 GDQUEWICGRBEGU-AAEUAGOBSA-N 283.397 0.841 0 40 CCAB COCC(=O)N1CC[C@H](Oc2ccc(C)nn2)C1 225422449 XRKZTKIBEKBSDC-JTQLQIEISA-N 251.286 0.411 0 40 CCAB O[C@H]1OC[C@H](COc2ccc(Cl)cc2)O[C@H]1O 5568025 LSPAYTALJNMWKD-GARJFASQSA-N 260.673 0.771 0 40 CCAB O=C1C[C@H]2C(=O)CS(=O)(=O)[C@H]2[C@H](c2ccco2)C1 5581638 BRTRVYZLNRQNNY-HOTUBEGUSA-N 268.290 0.708 0 40 CCAB biogenic C[C@H]1C2C(N(C)C(=O)N1C)N(C)C(=O)N(C)[C@@H]2C 13464821 IPCWYXAIQSTRTG-BQKDNTBBSA-N 254.334 0.700 0 40 CCAB COc1cc(/C=C2/NC(=O)NC2=O)cc2c1OCO2 6421650 BEFDWVABYOHXCJ-FARCUNLSSA-N 262.221 0.604 0 40 CCAB CCOc1nccn2c(CNC(=O)[C@@H]3CCOC3)nnc12 253473814 YTHQORITWJJFEQ-SECBINFHSA-N 291.311 0.176 0 40 CCAB Cc1nccc(N(C)C2CN(c3cnccn3)C2)n1 1888901149 BUXQTBZUQJCBES-UHFFFAOYSA-N 256.313 0.900 0 40 CCAB C[C@@H]1CN(CCN2C(=O)NC(C)(C)C2=O)C[C@@H](C)O1 28081126 UROUTOLRSXBOSE-NXEZZACHSA-N 269.345 0.426 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)c3cc[nH]c3)CC[C@H]21 1565549296 UGSBJBOYZONJPU-OLZOCXBDSA-N 263.341 0.950 0 40 CCAB Cn1ccc(CN2CCC[C@@H](NC(=O)C3CC3)C2)cc1=O 1006523307 SYKACBSHHLPKGC-CQSZACIVSA-N 289.379 0.876 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N(Cc1ccccc1)C1CC1 31087068 CLCLZARRCMPSHX-UHFFFAOYSA-N 299.330 0.728 0 40 CCAB Cn1c(C(=O)NC[C@H]2CCCO2)nc2ccccc2c1=O 32073199 XXCIDPSCXJOWPK-SNVBAGLBSA-N 287.319 0.842 0 40 CCAB C[C@@H](C(=O)Nc1cccc(-c2nnnn2C)c1)n1cncn1 29781578 DRWDAXZYKAEBSX-VIFPVBQESA-N 298.310 0.668 0 40 CCAB CCOC(=O)[C@@H](NC(C)=O)[C@H](O)c1ccccc1 1561863 SGLBFMMJGKAWGH-NWDGAFQWSA-N 251.282 0.788 0 40 CCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCC1 102226996 ARAPLEDRCPRRRD-PHIMTYICSA-N 262.309 0.560 0 40 CCAB COc1ncccc1C(=O)NCCNc1ncccn1 32913515 YZSDDTMQJWKDGE-UHFFFAOYSA-N 273.296 0.722 0 40 CCAB CN(C)c1ccc(NC(=O)c2nccnc2N)cn1 22327212 HHKCJPRBYMKTRV-UHFFFAOYSA-N 258.285 0.772 0 40 CCAB Nc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1 873683 QJCDQGSZXLWSJG-UHFFFAOYSA-N 286.339 0.935 0 40 CCAB Cc1cnn(CCC(=O)N2CCN(CC(F)F)CC2)c1 61599938 WAYRCLSBPUHLKZ-UHFFFAOYSA-N 286.326 0.991 0 40 CCAB COc1cccc(OC)c1C(=O)N1CCO[C@@H](C(=O)O)C1 43700485 JPDRVTOHEFBIAX-LLVKDONJSA-N 295.291 0.629 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1CCCc1ccccc1 27216389 KUCOYOFACKFBKD-CQSZACIVSA-N 290.363 0.983 0 40 CCAB COCC(=O)Nn1cnc2sc(C)c(C)c2c1=O 27386347 IGTXYJZUWDVGRE-UHFFFAOYSA-N 267.310 0.791 0 40 CCAB CCNS(=O)(=O)c1ccc(NC(=O)c2cc[nH]n2)cc1 58217676 DTOLHQGHNZPAFM-UHFFFAOYSA-N 294.336 0.960 0 40 CCAB CC(C)CCO[C@@H](C)C(=O)N(C)CC(=O)N(C)C 58266122 DVWKGNQBZKRJSF-NSHDSACASA-N 258.362 0.984 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)Cc2cn3ccccc3n2)C1 62117817 GIFCYWXTBISPPI-JTQLQIEISA-N 273.292 0.810 0 40 CCAB Cc1cc(NC(=O)CN2CCC(CC(N)=O)CC2)n(C)n1 44951140 CBELHYYCBCFVPB-UHFFFAOYSA-N 293.371 0.254 0 40 CCAB CCC(=O)NCCS(=O)(=O)N1CCc2ccccc21 10875089 YGUAYQDLBLLFBX-UHFFFAOYSA-N 282.365 0.905 0 40 CCAB COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 48411551 ILXZYGPEJBWSDX-UHFFFAOYSA-N 283.328 0.004 0 40 CCAB C[C@@H](O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12997082 KHDJPRVRTHAEDC-MRVPVSSYSA-N 272.326 0.256 0 40 CCAB C[C@@H]1NC(=O)N(C)[C@@H]2NC(=O)N(C)[C@@H](c3ccco3)[C@H]12 4024757 SHKPILSSTFYILQ-ASXGKARISA-N 278.312 0.962 0 40 CCAB biogenic Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc(O)ccc12 4064753 FXFRYINVLOUSLX-UHFFFAOYSA-N 291.259 0.550 0 40 CCAB biogenic CC(C)(C)OC(=O)N1CCOC[C@]2(C[C@H](CN)CO2)C1 91303306 VAUTUPYFRABMRW-RISCZKNCSA-N 286.372 0.988 0 40 CCAB in-vitro CS(=O)(=O)CCCN[C@@H]1CCCN(c2cccnn2)C1 71859724 AVVUWEYARAAHEU-GFCCVEGCSA-N 298.412 0.470 0 40 CCAB CN1CC[C@H](C(=O)NC2(C(=O)O)CCCCC2)CC1=O 72276979 FWVVGDKGBPUVAO-JTQLQIEISA-N 282.340 0.759 0 40 CCAB Cc1cnn(C[C@@H](C)NCC(=O)Nc2nnc(C)s2)c1 72253182 FYVWIICVDDPCGR-SECBINFHSA-N 294.384 0.968 0 40 CCAB CC(C)c1nc(Cn2ccnc2S(C)(=O)=O)no1 76092622 CFBUXUGMYMVJIB-UHFFFAOYSA-N 270.314 0.841 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)C[C@@H]2CCCCO2)CCO1 95031507 PDUMWYDEYOWYMY-QWRGUYRKSA-N 271.313 0.648 0 40 CCAB Cn1ccc(NC(=O)C(=O)N2CC[C@@H](c3ccco3)C2)n1 95399156 BJCDPXPDQKEIJH-SNVBAGLBSA-N 288.307 0.968 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)NC(C)C)c1 28472811 SASODVVAGIFCMB-UHFFFAOYSA-N 256.327 0.733 0 40 CCAB COc1cncc(N2CCN(CCCCO)CC2)n1 95959882 BOKWGUFWJQIKON-UHFFFAOYSA-N 266.345 0.380 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)N=c1cc[nH]cc1 409375900 QOQCRGFVLWAJEO-PUHVVEEASA-N 274.276 0.486 0 40 CCAB Cc1cc(C(=O)O)nn1-c1ccc(S(N)(=O)=O)cc1 63772385 MOSLFARZAZAUNC-UHFFFAOYSA-N 281.293 0.526 0 40 CCAB CCc1nnsc1C(=O)N1CCCN(C(C)=O)CC1 42001848 KTCYVXMSBOFJLH-UHFFFAOYSA-N 282.369 0.795 0 40 CCAB COC[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218536805 ZOMIGFUFSAILRV-SRVKXCTJSA-N 273.329 0.680 0 40 CCAB COc1ccccc1CNC(=O)Cn1cncc(C)c1=O 70636865 FPQMXYHZAOHJQF-UHFFFAOYSA-N 287.319 0.877 0 40 CCAB CCOC(=O)Cc1nc(O)cc(CCCOC)n1 217786802 GGRLZUSLSIVWMP-UHFFFAOYSA-N 254.286 0.867 0 40 CCAB CCOC[C@@H](O)CN(C)Cc1cccc(C(N)=O)c1 79099769 ZJMSVWSRYDXLRK-ZDUSSCGKSA-N 266.341 0.615 0 40 CCAB CCC(=O)NCc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C 217348726 VQEQLSOBIDWBJP-LLVKDONJSA-N 299.396 0.886 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1C[C@@H]1C[C@H]2C=C[C@H]1C2 188613045 RJWFRHRXBAXVCC-VLJOUNFMSA-N 251.326 0.807 0 40 CCAB COC(=O)[C@@H]1[C@@H](O)CCCN1Cc1cncs1 188775940 OWCYMFVUEYYZQE-UWVGGRQHSA-N 256.327 0.641 0 40 CCAB Cc1nn(C)c2cn(CC(=O)N3CCSCC3)nc12 41124247 UGVYKYXKJXERID-UHFFFAOYSA-N 279.369 0.654 0 40 CCAB Cn1cc(C(=O)NCc2nc(-c3cccn3C)no2)nn1 225765942 JXGMGAVWGQFVPP-UHFFFAOYSA-N 287.283 0.134 0 40 CCAB Cc1ccc2nc(=O)c(C(=O)NC(C)C)c(O)n2c1 226821808 VRNNFYNHHNPTSR-UHFFFAOYSA-N 261.281 0.847 0 40 CCAB C[C@@H]1CN(C(=O)c2cc3c([nH]c2=O)CCC3)CCO1 89941150 RZEHXMRHJYFKQJ-SECBINFHSA-N 262.309 0.725 0 40 CCAB CN(C)C(=O)C[C@@H]1COC[C@H]2CN(c3ncccn3)C[C@@H]12 96040827 HLDDBJMITZPQLE-UPJWGTAASA-N 290.367 0.654 0 40 CCAB Cn1nc(C(=O)NC[C@H]2CCCS2)ccc1=O 96462168 QWSZZCPNQJDHKX-MRVPVSSYSA-N 253.327 0.406 0 40 CCAB O=C(CCn1ccc2ccccc21)NCc1nnn[nH]1 95251028 IQYWUJDKIHDWGD-UHFFFAOYSA-N 270.296 0.861 0 40 CCAB CC(=O)N1CC[C@@H]2CN(CC(C)C)S(=O)(=O)[C@@H]2CC1 96145600 WUXBJXSYGWWSHX-CHWSQXEVSA-N 288.413 0.915 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1cccc(F)c1 96525250 HCQIKEMAMRCNNE-QWRGUYRKSA-N 261.318 0.621 0 40 CCAB c1ncn(Cc2cnc3n2CCN(C[C@H]2CCOC2)C3)n1 96201155 CRVFACQQGUIVLQ-GFCCVEGCSA-N 288.355 0.375 0 40 CCAB CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CNCC2 257197499 BHPSOJABWXJVEJ-GFCCVEGCSA-N 275.356 0.847 0 40 CCAB C[C@@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccnc1 48068049 VQZSSDMHYGWQAL-MNOVXSKESA-N 297.380 0.877 0 40 CCAB O=C(c1cccs1)N1CC(C(=O)N2CCOCC2)C1 70809460 LBCFGDKXQCSNTI-UHFFFAOYSA-N 280.349 0.679 0 40 CCAB CC[C@@H](C)[C@@H](NC(=O)c1ccn(C)c(=O)c1)C(=O)OC 84721552 YGWIDCGTRRVBAW-BXKDBHETSA-N 280.324 0.703 0 40 CCAB O=S1(=O)NCC2(OCCO2)c2cc(Cl)sc21 148721943 GABQIEPVQDUMHV-UHFFFAOYSA-N 281.742 0.893 0 40 CCAB in-vitro O=c1cccnn1CCNS(=O)(=O)c1cccc(F)c1 11856354 KDJDKSCZJGAZCS-UHFFFAOYSA-N 297.311 0.361 0 40 CCAB COc1ccc(C(=O)Nc2cnc3nc[nH]n3c2=O)cc1 14291652 GMPIRBYUBULCNA-UHFFFAOYSA-N 285.263 0.679 0 40 CCAB CC(=O)N1CCN(C)C(=O)[C@H](Cc2ccccn2)C1 19700819 RDTYZCCRMAEVAD-GFCCVEGCSA-N 261.325 0.561 0 40 CCAB COCCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 19936347 HSRYJOWTBHULCQ-UHFFFAOYSA-N 286.309 0.436 0 40 CCAB COc1ncccc1C(=O)N1C[C@@H]2CC[C@@H](N)[C@H]2C1 248617310 MDNRHCOBIWDHSO-ZMLRMANQSA-N 261.325 0.900 0 40 CCAB Cc1noc(C)c1CN1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1 2037980856 KIXLRQMRHXKBKY-JSGCOSHPSA-N 293.367 0.971 0 40 CCAB O=C(c1ccc2nccnc2c1)N1CC(n2nccn2)C1 1565519752 OHFBIEJCIPAITC-UHFFFAOYSA-N 280.291 0.918 0 40 CCAB CC(C)CNC(=O)C(=O)NC[C@@H]1COC2(CCCCC2)O1 5351643 GXFFTLSFOGZRAP-GFCCVEGCSA-N 298.383 0.951 0 40 CCAB CO[C@@H]1CCN(C(=O)c2cc[nH]n2)[C@H]1Cc1cnn(C)c1 2055725635 PEJAHCGAUCJGMY-QWHCGFSZSA-N 289.339 0.615 0 40 CCAB Cc1cc(N2CCN(c3ncnc4n[nH]cc34)CC2)ncn1 1775976068 VBVFJSBBZGYJQN-UHFFFAOYSA-N 296.338 0.778 0 40 CCAB Cn1cc(C(=O)NC[C@@H](OCCO)c2cccs2)nn1 575605979 FVLLQRTZGKFPAR-SNVBAGLBSA-N 296.352 0.357 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N([C@H]3C[C@H]4CC[C@H]3C4)[C@H]2C1 247316552 KJDKRDSDHXICOQ-QHZLYTNSSA-N 286.422 0.531 0 40 CCAB O=C(NC1CCCC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 30980371 BOMWLZQKKQJKGH-CYBMUJFWSA-N 295.383 0.962 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@H](C)C2)cc1C(N)=O 40511333 AAMFBESVHXPVDI-SNVBAGLBSA-N 298.364 0.503 0 40 CCAB CCOc1ccc(C(=O)N[C@H](C(=O)O)[C@H](C)O)cc1 344022 BXTMOOUVMOFGQA-KWQFWETISA-N 267.281 0.649 0 40 CCAB C[C@@H](Cn1cncn1)NS(=O)(=O)Cc1ccccc1F 69704699 JXCCIHYUDKJUPR-JTQLQIEISA-N 298.343 0.925 0 40 CCAB CC[C@@H](C)N(CC(=O)O)S(=O)(=O)c1cn(C)cn1 52096128 PWOKTWDWGFPGCE-MRVPVSSYSA-N 275.330 0.294 0 40 CCAB CNC(=O)NCc1ccc(CS(=O)(=O)NC)cc1 32843658 AAOWYFSCRNAGOY-UHFFFAOYSA-N 271.342 0.165 0 40 CCAB C[C@@H](Sc1nc2ncccn2n1)C(=O)N(C)C 29919158 ZXLBRGBSUCCJOE-SSDOTTSWSA-N 251.315 0.693 0 40 CCAB CC(=O)N1CCN(CCNC(=O)c2ccc(Cl)o2)CC1 60508589 UVAGTIXHPHQZAN-UHFFFAOYSA-N 299.758 0.827 0 40 CCAB O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 32912784 NQIHZGWNTNIHRL-SCZZXKLOSA-N 295.316 0.565 0 40 CCAB C[C@@H](O)NC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 10372489 BZITXBLFILGXMI-BDAKNGLRSA-N 264.281 0.200 0 40 CCAB COCCCNc1c(NCc2ccccn2)c(=O)c1=O 101657214 JQMILMLCOMFRHP-UHFFFAOYSA-N 275.308 0.738 0 40 CCAB O=C(NCCCO)c1nc(-c2ccc(F)cc2)no1 12321234 JGNDCIQAYQEDCB-UHFFFAOYSA-N 265.244 0.988 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)Cn1nnc2ccccc21 89938114 PTDMEVNLHPJVKM-NSHDSACASA-N 273.340 0.594 0 40 CCAB CC(=O)Nc1ccc(OC[C@H](O)CN(C)CCO)cc1 75572446 MMCVBLUOSRVOPY-CYBMUJFWSA-N 282.340 0.309 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)[C@H]1CC(=O)N(CC2CC2)C1 42369226 FIFPUPDHWXVPLT-YPMHNXCESA-N 290.367 0.646 0 40 CCAB Cn1cc(NC(=O)Cn2cnc3sccc3c2=O)cn1 25306494 PMPOANORCABXGC-UHFFFAOYSA-N 289.320 0.830 0 40 CCAB C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2ccc[nH]2)CC1 78486315 RCVAXGKGPWPVDM-NSHDSACASA-N 290.367 0.440 0 40 CCAB C[C@H](NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2 57835364 SQKZHCYCWREIKD-QMMMGPOBSA-N 279.296 0.131 0 40 CCAB CC(C)Nc1ncc(CNCCOCCO)cn1 62717638 XWTVLWNBJIPIHW-UHFFFAOYSA-N 254.334 0.395 0 40 CCAB Cc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)s1 44954558 LLRRMZXWGZIPCP-UHFFFAOYSA-N 279.321 0.223 0 40 CCAB CC(=O)NCCNC(=O)NC[C@@H]1Cc2ccccc2O1 28406182 GOXVDISBELIARR-LBPRGKRZSA-N 277.324 0.425 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NC[C@H]1CCCO1 48331425 MPILKUHVBWINDD-WDEREUQCSA-N 252.318 0.750 0 40 CCAB C[C@@H]1CCCN(C(=O)Cn2cnc3c(cnn3C)c2=O)C1 12819273 FZKLTKPBDUCMDJ-SNVBAGLBSA-N 289.339 0.389 0 40 CCAB CONC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 12937831 KAHBUGOKGLBKQK-UHFFFAOYSA-N 298.364 0.765 0 40 CCAB O=C(NCC1CC1)[C@@H]1CCCN(C(=O)c2cnccn2)C1 49170441 QHWDPLPSTAMYFK-GFCCVEGCSA-N 288.351 0.855 0 40 CCAB Cc1noc(C2CCN(C(=O)c3cn[nH]n3)CC2)n1 49352406 NSQQAQJAFXOABS-UHFFFAOYSA-N 262.273 0.516 0 40 CCAB O=C(NCCN1CCCC1)c1nc2ccccc2c(=O)[nH]1 67540386 ODBYZCJECFMUQW-UHFFFAOYSA-N 286.335 0.749 0 40 CCAB CCc1noc(CC)c1CC(=O)N1CCOC[C@@H]1C(N)=O 91780315 DTDSZBZTSPBZFO-LLVKDONJSA-N 295.339 0.055 0 40 CCAB C[C@@H](NC(=O)NC[C@@H](C)N1CCCC1)c1nncn1C 65439661 HYUPDYUIBLDFFA-GHMZBOCLSA-N 280.376 0.660 0 40 CCAB CC1CCN(S(=O)(=O)N[C@@H](C)Cn2ccnc2)CC1 65418975 DTRHIHNIJGHDDY-LBPRGKRZSA-N 286.401 0.838 0 40 CCAB O=C(CCCN1C(=O)CCC1=O)Nc1ccccn1 6403058 ZFBPFQHWDURKBX-UHFFFAOYSA-N 261.281 0.949 0 40 CCAB O=C(Nc1ccc(-n2cnnn2)cc1)C1=COCCO1 14139565 XEGKOVSZXGFIIS-UHFFFAOYSA-N 273.252 0.489 0 40 CCAB C[C@@H]1C[C@H]1C(=O)NN1C(=O)NC2(CCCCC2)C1=O 14166737 GSYGXBQWKLXLFP-RKDXNWHRSA-N 265.313 0.928 0 40 CCAB CC1(C)O[C@H]2CO[C@]3(CO)OC(C)(C)O[C@@H]3[C@H]2O1 4543496 PSSHGMIAIUYOJF-APOZVJGGSA-N 260.286 0.377 0 40 CCAB COC(=O)c1cc(Br)c(=O)n(CC(=O)O)c1 4862926 FPDVFVJHRSULLW-UHFFFAOYSA-N 290.069 0.482 0 40 CCAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)NC(N)=O 4924188 QKFAERHHVJBRAS-LURJTMIESA-N 295.324 0.751 0 40 CCAB C[C@@](O)(CNC(=O)c1ccc(Cl)cn1)C(=O)O 90275633 BUNYNDWGGCBOSM-SNVBAGLBSA-N 258.661 0.300 0 40 CCAB COC[C@H](C)NC(=S)NNc1nc(C)cc(C)n1 16191008 QIUPMFOBHLMKCR-VIFPVBQESA-N 269.374 0.919 0 40 CCAB NC1(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)Cc2ccccc2C1 97019833 RGOONYKIDGPMBD-CYBMUJFWSA-N 299.374 0.362 0 40 CCAB CCn1cc(S(=O)(=O)N2C[C@H]3CCCN3C[C@@H]2C)cn1 72282414 SVFTULSAXGTPDK-NWDGAFQWSA-N 298.412 0.760 0 40 CCAB O=C(O[C@H]1CCCNC1=O)c1cccc2c1OCCO2 95425612 WVHRYFXLJYHHFN-NSHDSACASA-N 277.276 0.893 0 40 CCAB CCc1n[nH]c(=O)c(CNC(=O)NC2CC2)c1CC 79111412 XCODTUOIBFGPPP-UHFFFAOYSA-N 264.329 0.856 0 40 CCAB C[C@@H](CS(C)(=O)=O)NC(=O)N1CCC(C)(C)C1 74216353 JVAPWOFKWWPYBX-VIFPVBQESA-N 262.375 0.861 0 40 CCAB CCN1CCc2ncnc(N3CCCN(C)CC3)c2C1 65487590 QUDHZLIYYXKYIN-UHFFFAOYSA-N 275.400 0.997 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)[C@H]1C[C@@H]1c1cccnc1 78911008 DAPZWINXKDFRKS-NEPJUHHUSA-N 273.336 0.922 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)N1CCO[C@@H](C(=O)O)C1 43701732 CIYZBURXNDTKHK-CMPLNLGQSA-N 279.292 0.766 0 40 CCAB CS(=O)(=O)N1CCO[C@H](c2n[nH]c3ncccc23)C1 72380980 VTALXQJLENGHJD-VIFPVBQESA-N 282.325 0.291 0 40 CCAB C[C@H](NC(=O)[C@H](C)N1Cc2ccccc2C1=O)C(=O)O 41128143 DONVVDOYFDSMRM-IUCAKERBSA-N 276.292 0.620 0 40 CCAB CCn1nc(C)cc1CNC(=O)CNC(=O)c1ccco1 226745503 YITRXNRJMJGMJI-UHFFFAOYSA-N 290.323 0.851 0 40 CCAB COc1cncc(C(=O)N2CCOC[C@@]23CCOC3)n1 328707595 LXLJGFWXDLDXIY-ZDUSSCGKSA-N 279.296 0.117 0 40 CCAB CCCCCCN1CN=C(NS(C)(=O)=O)NC1 40387266 XLDRCWOLBLNRHS-UHFFFAOYSA-N 262.379 0.292 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2C[C@@H](C)O[C@H](C)C2)n(C)n1 40757550 YWNBWOTVCRORPJ-GHMZBOCLSA-N 294.355 0.094 0 40 CCAB O=C(NCc1ccccc1)C1=NO[C@]2(CCNC2)C1 96268893 HQONNJBEPTVFHL-CQSZACIVSA-N 259.309 0.811 0 40 CCAB CCOC[C@H]1CN(S(C)(=O)=O)Cc2nn(C)cc21 96060407 CKCUCHOIFHKHBN-SECBINFHSA-N 273.358 0.315 0 40 CCAB O=C1CN(C2CCNCC2)C(=O)C[C@H](c2ccccc2)N1 91689966 LCVYOUXZTKQOKS-CQSZACIVSA-N 287.363 0.828 0 40 CCAB O=C(N=c1[nH]cc[nH]1)c1cc(-c2cccnc2)n[nH]1 96116754 JUSOQUOIVXECSX-UHFFFAOYSA-N 254.253 0.869 0 40 CCAB CN(C)C(=O)CN1CCO[C@@H](CCc2ccnc(N)c2)C1 257229251 FXIYXTSHBFRZSW-ZDUSSCGKSA-N 292.383 0.385 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@](C)(C(N)=O)C2)cn1 257331368 XSOOMQOHGVUQDM-GFCCVEGCSA-N 250.302 0.148 0 40 CCAB CC(=O)N1CCN(C)[C@H](C(=O)Nc2nccs2)C1 257252882 JWMRLWDHJUHJCK-VIFPVBQESA-N 268.342 0.244 0 40 CCAB O=C(CC[C@@H]1CCCO1)N[C@@H]1CCCCNC1=O 42480894 KERZDKZTVDYLNP-WDEREUQCSA-N 254.330 0.731 0 40 CCAB O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1cccc(F)c1Cl 585286160 VBHMMJFWKQFPOL-KKZNHRDASA-N 289.690 0.330 0 40 CCAB COC(=O)COC(=O)c1ccc(OCC(=O)OC)cc1 142654617 ITSJHFYFZQOLDH-UHFFFAOYSA-N 282.248 0.568 0 40 CCAB NC(=O)C1(CNC(=O)c2ccccc2O)CCOCC1 47931269 GVQMKRMDRJYFKK-UHFFFAOYSA-N 278.308 0.404 0 40 CCAB CN(C)c1ccc(C(=O)NC[C@@H]2COCCO2)cn1 55847411 MDVGHZBSTODSNE-LLVKDONJSA-N 265.313 0.293 0 40 CCAB O=C(O)c1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c1 75834980 QOMKLUKJLFISBZ-SNVBAGLBSA-N 299.304 0.623 0 40 CCAB C[C@H](C(=O)NCC(F)(F)F)N(C)Cc1cnccn1 89478465 CNMIOFUHAZIUFF-MRVPVSSYSA-N 276.262 0.975 0 40 CCAB C[C@H](O)CN[C@H](CC(=O)Nc1cccc(O)c1)C(=O)O 5257881 PRQGGXQGNROMAO-GZMMTYOYSA-N 282.296 0.144 0 40 CCAB NC(=O)C1CCN(C2=CC(=O)N(c3ccccc3)C2=O)CC1 5427047 DWWWCJOADJOZDP-UHFFFAOYSA-N 299.330 0.641 0 40 CCAB CCOC(=O)/C=C1/C(=O)O[C@H]2[C@@H]1O[C@H]1OC(C)(C)O[C@@H]12 5760640 YUHYWSBJVSCCJM-AOWQKACQSA-N 284.264 0.278 0 40 CCAB CCN=c1nc(N2CCN(c3cnccn3)CC2)cc(C)[nH]1 1889085254 TWWSMYUTWBIERH-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NCc2ccco2)C[C@H](C)O1 21821984 RWPKLHMFFWEHLC-QWRGUYRKSA-N 295.339 0.715 0 40 CCAB CN(C)c1cc(N2CCN(c3cnccn3)CC2)ncn1 891730502 DBMDRASNAQFJTF-UHFFFAOYSA-N 285.355 0.659 0 40 CCAB O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@@H]1COCCO1 37430666 SXXOEHLAKADLSK-NEPJUHHUSA-N 279.292 0.214 0 40 CCAB CS(=O)(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 5314593 RYLFOMCJTWHNHL-UHFFFAOYSA-N 290.366 0.598 0 40 CCAB Cn1cc(C(=O)NCCn2cc(-c3ccncc3)cn2)nn1 575613151 WCEQAPIDVDWTND-UHFFFAOYSA-N 297.322 0.504 0 40 CCAB O=C1CCOC[C@]2(CNC[C@H]2c2c(F)cccc2F)N1 19292783 RIKGPVBVYZSIOO-XPTSAGLGSA-N 282.290 0.927 0 40 CCAB Cc1nnc2n1N[C@H](c1ccccc1)[C@H](C(N)=O)S2 27028187 TTZGNYBGCUGRKJ-NXEZZACHSA-N 275.337 0.831 0 40 CCAB O=C(O)Cn1nnc2sc3c(c2c1=O)CCCC3 148775 ICIOUJXPXSENES-UHFFFAOYSA-N 265.294 0.816 0 40 CCAB COC(=O)CCCCCNC(=O)c1nn(C)cc1C(=O)O 20614392 AJIHYCPFSFZSFW-UHFFFAOYSA-N 297.311 0.582 0 40 CCAB CS(=O)(=O)CC(=O)N1CCc2sccc2C1 46138702 FLZLBGMGMYEEKA-UHFFFAOYSA-N 259.352 0.677 0 40 CCAB O=S1(=O)CC[C@@H](O[C@H](O)C(Cl)(Cl)Cl)C1 4523554 KMYVMMWCYWUEPZ-UHNVWZDZSA-N 283.560 0.879 0 40 CCAB CC(C)N1CCN(S(=O)(=O)c2cccnc2)CC1 29819251 COKSRLKHQYWJMM-UHFFFAOYSA-N 269.370 0.796 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)c1ccccc1O 21961131 PVCOHHPYNDLMAX-IONNQARKSA-N 251.238 0.052 0 40 CCAB O=C1C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 104188460 SKOGYCZZFPFRIW-UHXUPSOCSA-N 295.298 0.672 0 40 CCAB CNC(=O)CN(CC(=O)NC)CC1(c2ccccc2)CC1 47614141 UDKNKMRPMHYUSZ-UHFFFAOYSA-N 289.379 0.512 0 40 CCAB CON(C)C(=O)CN1CCN(Cc2ccccc2)CC1 34556909 BZIGGHCOBWOUJQ-UHFFFAOYSA-N 277.368 0.824 0 40 CCAB C[C@@H]1CN(C(=O)C2(CN)CCOCC2)C[C@@H](C)O1 44761455 UIQCNBWIKYJLOJ-GHMZBOCLSA-N 256.346 0.378 0 40 CCAB CCOC(=O)C[C@H]1CN(C(=O)OCC)CCC1=O 26898683 QKTKTOATHQWWBK-VIFPVBQESA-N 257.286 0.987 0 40 CCAB C[C@@H](C(=O)NCc1ccnc(N(C)C)c1)S(C)(=O)=O 48103599 XANWLMRYMJGSGJ-VIFPVBQESA-N 285.369 0.197 0 40 CCAB CN(C)C(=O)N1CCN(c2cn[nH]c(=O)c2Cl)CC1 36397571 FUXKPJXRXLBWTE-UHFFFAOYSA-N 285.735 0.227 0 40 CCAB COC(=O)CN1CCN(Cc2ccc(OC)cc2)CC1 48342283 BQGMQCJMNQYCIQ-UHFFFAOYSA-N 278.352 0.986 0 40 CCAB COc1cccc(CN2CCS(=O)(=O)CC2)c1 63111022 MGDYPBOZAAYIII-UHFFFAOYSA-N 255.339 0.926 0 40 CCAB Cc1cnn([C@H]2CCCN(C(=O)[C@@H](C)S(C)(=O)=O)C2)c1 69538478 WFYATRPGHWWGRS-NEPJUHHUSA-N 299.396 0.788 0 40 CCAB COCCCNC(=O)CN1CCc2c(ncn2C2CC2)C1 69538544 DASRGPXPLSREJW-UHFFFAOYSA-N 292.383 0.729 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(N)s1 6649685 MXYGOTDRAJJOGT-SCSAIBSYSA-N 275.359 0.447 0 40 CCAB CC[C@@H](C)N(C)CCNC(=O)CN1CCCC1=O 66137175 OKALVEDNGORCDX-LLVKDONJSA-N 255.362 0.455 0 40 CCAB C[C@]12CCC(=O)N1[C@@H](C(=O)NC[C@@H]1CCCO1)CS2 6936104 VBTYGRFYSXTRIB-CWSCBRNRSA-N 284.381 0.736 0 40 CCAB COc1cc(N)c(Cl)cc1C(=O)O[C@H](C)C(N)=O 5955476 HSJATCZUGNBUKG-RXMQYKEDSA-N 272.688 0.961 0 40 CCAB OC1CN(c2cc(-c3ccccc3)nc3ncnn23)C1 68902801 WDYBAIXQMHPELX-UHFFFAOYSA-N 267.292 0.972 0 40 CCAB CN(C)c1cnccc1NC(=O)C[C@@H]1CCS(=O)(=O)C1 96013635 RPPLJJQOVQMSTH-JTQLQIEISA-N 297.380 0.911 0 40 CCAB CCCNC(=O)[C@H](C)N[C@@H]1CCCCC[C@@H]1C(N)=O 97165631 KITPZUVBQFIAHX-SDDRHHMPSA-N 269.389 0.925 0 40 CCAB O=C(O)CNCc1cc(Cl)ccc1OCC(=O)O 62717148 AMVRDIHYLBQYGB-UHFFFAOYSA-N 273.672 0.978 0 40 CCAB NC(=O)NCCCC(=O)N1CCN(c2ccccc2)CC1 9913421 XCACKCUPCJLOQE-UHFFFAOYSA-N 290.367 0.784 0 40 CCAB CC(=O)NC(=S)NCc1ccc(C(=O)O)cc1 20151221 JOSOEKSHWWXORV-UHFFFAOYSA-N 252.295 0.895 0 40 CCAB CN1CCN(Cc2nc3cc(N)ccc3n2C)CC1 34925695 NAMZVIVIVSTGSU-UHFFFAOYSA-N 259.357 0.903 0 40 CCAB NN[C@@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O 35682678 UNWGBXOBTSLXLR-SNVBAGLBSA-N 264.329 0.492 0 40 CCAB COCCC(=O)N1CCCC[C@@H]1c1nncn1C 72383340 HSUUALKFYKFASS-SNVBAGLBSA-N 252.318 0.905 0 40 CCAB Cc1onc(N)c1S(=O)(=O)Nc1ccncc1 72240865 HDGOEZLLNCUJBI-UHFFFAOYSA-N 254.271 0.761 0 40 CCAB CC(C)n1cc(C(=O)N2CCOCC2)c2n[nH]c(=O)c-2c1 44213561 SRLLRTOUYREXFJ-UHFFFAOYSA-N 290.323 0.730 0 40 CCAB CCS(=O)(=O)N1CCC[C@H](c2ccnc(N)n2)C1 72350771 YMKYBCJKNFENOO-VIFPVBQESA-N 270.358 0.588 0 40 CCAB Cn1cc(/C=C/c2ncc(C(=O)O)s2)c(=O)n(C)c1=O 78979131 UPSWUWIGQNYDQI-ONEGZZNKSA-N 293.304 0.409 0 40 CCAB Cc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 40168940 LLVHDJUZYZEJJB-GHMZBOCLSA-N 266.322 0.690 0 40 CCAB N=C(N)CS(=O)(=O)c1ccc(C(F)(F)F)cn1 228948301 NXTVYCMNYZOISC-UHFFFAOYSA-N 267.232 0.810 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC3(CO[C@@H]3C(=O)O)C2)cc1 91691349 WPOQGJLNKLKXKZ-LLVKDONJSA-N 297.332 0.469 0 40 CCAB O=C([C@H]1CCOC1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96184849 SQSMXCXBAJTWOP-XQQFMLRXSA-N 288.351 0.693 0 40 CCAB C[C@H](NC(=O)N1CC[C@H](c2nccn2C)C1)C(=O)N(C)C 332342921 FOLQRZWYCBHEJN-QWRGUYRKSA-N 293.371 0.396 0 40 CCAB C[C@@H](O)C(Br)(Br)S(C)(=O)=O 96520851 WRPZUDPNJQSDNW-GSVOUGTGSA-N 295.980 0.855 0 40 CCAB Cc1cn2nncc2c(N2CCC(C(=O)O)CC2)n1 96517118 RKAYCIFYKNJDDW-UHFFFAOYSA-N 261.285 0.734 0 40 CCAB COC(=O)[C@H](F)CN1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 252499782 SEDMDNJUQBZWDB-UHTWSYAYSA-N 298.358 0.973 0 40 CCAB Cn1nnc(CNC(=O)N2CCC[C@@H]2[C@@H]2CCCO2)n1 252488029 IHMQBVGWVHNRMV-ZJUUUORDSA-N 280.332 0.063 0 40 CCAB CC(=O)N1CCc2nc([C@H]3CCCN(C)C3)nc(N)c2C1 257304879 SNMPTBUATAHVCL-NSHDSACASA-N 289.383 0.773 0 40 CCAB CCn1cc(C(=O)N2CCOC[C@@H]2c2ccn[nH]2)cn1 257238715 HMFRKYKDFLBGRL-GFCCVEGCSA-N 275.312 0.840 0 40 CCAB COC(=O)[C@@H]1CCCCN1C(=O)c1cnn(C)c1 42647643 RHAMHPLWWKYGKA-JTQLQIEISA-N 251.286 0.588 0 40 CCAB O=C(Nc1cnn([C@@H]2CCOC2)c1)c1ccc[n+]([O-])c1 96123182 QMDRHGZFMLMURO-GFCCVEGCSA-N 274.280 0.730 0 40 CCAB CNCC(=O)N1CCC[C@@](O)(COc2ccc(C)cc2)C1 585268948 FIVANSBVCKWYMW-INIZCTEOSA-N 292.379 0.947 0 40 CCAB CC(=O)N1CCOC[C@](O)(COc2cccc(F)c2)C1 585269154 KUUKLNSEXWUUJX-AWEZNQCLSA-N 283.299 0.814 0 40 CCAB CC(C)C(=O)N1Cc2cncn2[C@@H](C(=O)NCC2CC2)C1 585096001 XSKDEKLDJRCZAH-CYBMUJFWSA-N 290.367 0.949 0 40 CCAB CCCCO[C@H](C)C(=O)NCC1(O)CCN(C)CC1 72306584 IRIUVJOAOHLDFR-GFCCVEGCSA-N 272.389 0.765 0 40 CCAB NS(=O)(=O)c1cc(C(=O)O)ccc1NC1CC1 166977524 PEXNMZIARKENBH-UHFFFAOYSA-N 256.283 0.607 0 40 CCAB CCN(CC)C(=O)CN(C)CC1CCS(=O)(=O)CC1 89967613 JZSRVHDJMSOPAL-UHFFFAOYSA-N 290.429 0.611 0 40 CCAB CS(=O)(=O)NC[C@H](c1ccco1)N1CCCC1 40614262 AGNVCYCSRGCOON-SNVBAGLBSA-N 258.343 0.966 0 40 CCAB CCOC(=O)C(=O)[C@H](C(=O)OCC)[C@@H](C)C(=O)OCC 1733684 RYNYXETZYVJRKY-RKDXNWHRSA-N 288.296 0.497 0 40 CCAB O=C(NCCn1cncn1)c1noc2c1CCCC2 19407058 DTXAFYDZAYHEAZ-UHFFFAOYSA-N 261.285 0.575 0 40 CCAB CC1=C(C(N)=O)C(c2cccnc2)C(C(N)=O)=C(C)N1 19418602 QHGIQWJQNFWWMM-UHFFFAOYSA-N 272.308 0.287 0 40 CCAB COCCNC(=O)NCC1CCN([C@@H]2CCOC2)CC1 575608569 UIFYHMOMFRLDSR-CYBMUJFWSA-N 285.388 0.433 0 40 CCAB Cc1ccc(O[C@@H]2CCC[C@H](CNC(=O)CN)[C@H]2O)cc1 643585223 VLHCVIUWWYJBMA-XNRPHZJLSA-N 292.379 0.978 0 40 CCAB Cn1cc(NC(=O)[C@@H]2C(=O)NC[C@@H]2C(C)(C)C)cn1 585149558 GXZZCTSEBIDRPR-UWVGGRQHSA-N 264.329 0.767 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1cccc(S(C)(=O)=O)c1 23082607 WPIMJJNSVDWMMZ-SECBINFHSA-N 298.364 0.345 0 40 CCAB Cc1ccc(N2CCN(c3nncs3)CC2)nn1 1776007725 BSQPWDKRCTWFOG-UHFFFAOYSA-N 262.342 0.963 0 40 CCAB CC[C@H](C)N(CCN1C(=O)NC(C)(C)C1=O)CC(=O)O 37599231 RSEAWISXNCWISP-VIFPVBQESA-N 285.344 0.502 0 40 CCAB O=C(O)C[C@H]1COCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2 263107296 ABUPYMRLKIBKBI-LNFKQOIKSA-N 269.297 0.256 0 40 CCAB CN1CCCC[C@]2(CN(C(=O)c3cnco3)CCO2)C1=O 2037984308 XEMZYYJPWXZLHX-AWEZNQCLSA-N 293.323 0.528 0 40 CCAB Cn1cc(C(=O)N[C@@H]2CCc3onc(CO)c3C2)cn1 2055729938 GGWISNMSNSYJRM-SECBINFHSA-N 276.296 0.188 0 40 CCAB COc1nn(C)cc1C(=O)NCC(=O)Nc1ccccn1 49030617 DRLYIWLNBPJTTP-UHFFFAOYSA-N 289.295 0.192 0 40 CCAB O=C1CN(C(=O)c2cccc(Nc3ncccn3)c2)CCN1 30576904 GMMBDYLORYBPPW-UHFFFAOYSA-N 297.318 0.792 0 40 CCAB Cc1cccc(-n2cnc(C(=O)N3CCN(C)CC3)c2)n1 20366245 WVPFAHHTFZYNBK-UHFFFAOYSA-N 285.351 0.963 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)no1 101728849 CEIQOLGPFJFTCR-AOOOYVTPSA-N 289.291 0.873 0 40 CCAB NC(=O)NCCC[C@@H]1NC(=S)N(c2ccccc2)C1=O 1621704 MKWGPICYDWTDGS-JTQLQIEISA-N 292.364 0.725 0 40 CCAB CC(C)c1ccc(OC[C@@H](O)CN(CCO)CCO)cc1 2272843 HQUGCCLHWWKUBN-HNNXBMFYSA-N 297.395 0.836 0 40 CCAB biogenic COc1cc(OC)cc(C(=O)O[C@H](C)C(N)=O)c1 3398013 KGGFCHHTWDXSLJ-SSDOTTSWSA-N 253.254 0.734 0 40 CCAB O=C(OCN1C(=O)c2ccccc2C1=O)c1cc[n+]([O-])cc1 7981994 LUNTUADKVGCURD-UHFFFAOYSA-N 298.254 0.731 0 40 CCAB COCCN(C)CCCNC(=O)c1cc(C)on1 41966976 GXYKXFFJMLHKON-UHFFFAOYSA-N 255.318 0.681 0 40 CCAB C[C@H](CC(=O)O)NC(=O)CCN1CCSC1=O 37457821 KDRAAKMTGGEJGE-SSDOTTSWSA-N 260.315 0.525 0 40 CCAB O=C([C@H]1CCOC1)N1CC[C@@H]2OCCN(CC3CC3)[C@H]2C1 108532242 ILFZYWQTCKVCOO-KKUMJFAQSA-N 294.395 0.735 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)c1ccc(=O)oc1 1323105 KHDKNGHCAJDKHR-SECBINFHSA-N 250.254 0.038 0 40 CCAB biogenic Nc1nccnc1C(=O)Nc1ccc(-n2ccnc2)nc1 24905040 XDAADZBHZSTJKP-UHFFFAOYSA-N 281.279 0.892 0 40 CCAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 3267921 DWCFVNOTHMYLBS-LLVKDONJSA-N 269.322 0.848 0 40 CCAB in-vitro Cc1cc(C)cc(C(=O)NC2CCN(CC(N)=O)CC2)c1 24986290 IEIAPNSSUOXPSD-UHFFFAOYSA-N 289.379 0.983 0 40 CCAB Nc1ccc2c(c1)nc(CN1CCOCC1)n2CCO 35327443 COSSAINHKAPQOD-UHFFFAOYSA-N 276.340 0.443 0 40 CCAB CN(C)C(=O)c1ccc(NCC(=O)N2CCNC2=O)cc1 12631802 RHXBZUFUMMUOQV-UHFFFAOYSA-N 290.323 0.352 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)CCOCC(F)(F)F)C1 62118075 BZUSMONJCGPSGK-SSDOTTSWSA-N 269.219 0.889 0 40 CCAB COc1cccc2c1OC[C@@H](Nc1ccc3nnnn3n1)C2 77358120 MNHVVFGBGDXNIP-JTQLQIEISA-N 298.306 0.944 0 40 CCAB Cc1cccc(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n1 44909983 DTUINYMAWSXDND-LLVKDONJSA-N 297.380 0.447 0 40 CCAB COC(=O)C(C(=O)OC)=C(F)SCC(C)=O 2249335 GEHOYPIDMKSELP-UHFFFAOYSA-N 250.247 0.836 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)c2ccc(N)cc2)CC1 2457584 MPDNYJOKCYJLPU-UHFFFAOYSA-N 283.353 0.122 0 40 CCAB Cn1nc(Oc2ccc3c(c2)OCO3)c(=O)n(C)c1=O 48303339 KIDLUDBBNUEUJL-UHFFFAOYSA-N 277.236 0.000 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCc2ccccc21 14260025 KVJPTZWRRIWKTH-UHFFFAOYSA-N 299.330 0.894 0 40 CCAB Cc1ccc(CC(=O)N2CCN(CC(C)(C)O)CC2)cn1 69777387 XICQFQNRPASXTK-UHFFFAOYSA-N 291.395 0.848 0 40 CCAB C[C@@H](CNS(=O)(=O)N(C)C)Oc1ccccc1 78705950 CWAMWJLCVZCTDP-JTQLQIEISA-N 258.343 0.850 0 40 CCAB COc1ccccc1-n1c(O)c(C(C)=O)c(=O)[nH]c1=O 9190174 COBIMIFGCDRPGY-UHFFFAOYSA-N 276.248 0.443 0 40 CCAB O=C(NCCNC(=O)N1Cc2ccccc2C1)c1ccn[nH]1 96002214 VRDQOSBRJVNZLZ-UHFFFAOYSA-N 299.334 0.865 0 40 CCAB CCCc1cc(CN(C)C(=O)[C@H]2COC(=O)N2)n[nH]1 71763015 KKJUQCDFXIHVEK-SNVBAGLBSA-N 266.301 0.429 0 40 CCAB Cc1ccc(N2CCCN(C(=O)c3cnc[nH]3)CC2)nn1 71871681 ARPKPJVVMHCGOV-UHFFFAOYSA-N 286.339 0.861 0 40 CCAB c1nc(N[C@H]2CCc3ncnn3C2)c2cc[nH]c2n1 71859555 QMYMGDNDZJXLOQ-QMMMGPOBSA-N 255.285 0.976 0 40 CCAB OCCn1ncc2c(NC[C@H](O)c3ccccc3)ncnc21 97199717 NZGJLNMQJMXMFT-ZDUSSCGKSA-N 299.334 0.964 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CCNC[C@H]1C 94345755 ODWMNZLKADUHRD-GMSGAONNSA-N 272.374 0.303 0 40 CCAB Cc1cc(F)ccc1CCNC(=O)[C@H]1C[C@H](O)CN1 94956126 AEKAVOHWUBCTKW-QWHCGFSZSA-N 266.316 0.516 0 40 CCAB CCCN1CCN(S(=O)(=O)C[C@H]2CCCCO2)CC1 84755332 WOMICYWFBFXVAI-CYBMUJFWSA-N 290.429 0.913 0 40 CCAB CCN1CCC[C@H]1CNC(=O)c1ccc(C)[nH]c1=O 75119087 NETPRQFPZOYGDU-NSHDSACASA-N 263.341 0.897 0 40 CCAB COCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1 89798813 HMZNEUJCWLHSLV-UHFFFAOYSA-N 262.269 0.637 0 40 CCAB Cn1ccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1 408041899 OSSWIWGAUIAHSJ-UHFFFAOYSA-N 292.383 0.491 0 40 CCAB Cc1cc(C)c2c(n1)oc1c(=O)n(CC(N)=O)cnc12 32124345 LMQYZZPDNUGRGR-UHFFFAOYSA-N 272.264 0.640 0 40 CCAB biogenic COC(=O)[C@@H](CCCNC(N)=O)NC(=O)c1ccccc1 38654092 ARLRYYLMUJSMGC-LLVKDONJSA-N 293.323 0.407 0 40 CCAB Cc1cc(NC(=O)C2CN(C(=O)c3cc(C)on3)C2)no1 70811227 ZICGDXYXAWRJHJ-UHFFFAOYSA-N 290.279 0.990 0 40 CCAB N=C(N)[C@H]1CCCN1S(=O)(=O)c1ccccc1 79807617 ODMLGIFYOXSUFJ-SNVBAGLBSA-N 253.327 0.776 0 40 CCAB COc1cc([C@@H]2CNC(=O)[C@H]2C(=O)O)cc2c1OCO2 66091626 KUIHYLLMOPUJSJ-XVKPBYJWSA-N 279.248 0.338 0 40 CCAB O=C1NC(=O)/C(=C\c2ccc(/C=C3/NC(=O)NC3=O)cc2)N1 8665105 GZMJNPDFTRZZQJ-NXZHAISVSA-N 298.258 0.047 0 40 CCAB COc1ccc2c(c1OC)[C@H]1CN(C)C[C@@]1(C(=O)O)NC2 217674433 KEULVJXPNSHRRC-MEBBXXQBSA-N 292.335 0.659 0 40 CCAB Cc1nnc(Sc2ccc(C(N)=O)cc2N)n1N 70462372 SZVDXEVKUQYADY-UHFFFAOYSA-N 264.314 0.133 0 40 CCAB Cn1nccc1S(=O)(=O)NCC[C@H]1CCOC1 329640858 XIHGPZJOFCVGBO-VIFPVBQESA-N 259.331 0.125 0 40 CCAB Cc1cc(C(=O)N2CC(N3C(=O)COC3=O)C2)c(C)o1 225695761 FUQVGZBIYCOEJT-UHFFFAOYSA-N 278.264 0.700 0 40 CCAB Cc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1 222251547 BMZYEQKNCJNHEB-QCQGSNGOSA-N 285.299 0.800 0 40 CCAB CC[C@H](N[C@@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)OC 192850879 HRPFUNPXYKCMFZ-SFYZADRCSA-N 282.262 0.691 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(N)cc1 96521941 KPASONHDCVQWDW-WDEREUQCSA-N 259.327 0.098 0 40 CCAB CC(C)N1C(=O)C[C@H](NC(=O)c2cccn2C)C1=O 96453160 URYWMZLYNOZSDZ-VIFPVBQESA-N 263.297 0.291 0 40 CCAB CO[C@@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 96200210 MYFBREUCLLNPHD-QWHCGFSZSA-N 280.372 0.140 0 40 CCAB Cc1nccc([C@H]2C[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O2)n1 96046172 HEQZAFUHBNDSOM-CYZMBNFOSA-N 297.380 0.897 0 40 CCAB CNC(=O)[C@@H]1CC(=O)N(CCOC)[C@H]1c1ccccc1 257214305 CLMVQVLGNJTIMU-OCCSQVGLSA-N 276.336 0.969 0 40 CCAB O=C(N[C@@H]1CN(Cc2cccs2)C[C@H]1O)c1c[nH]cn1 257267280 MGPRSQWJRGSGHL-VXGBXAGGSA-N 292.364 0.446 0 40 CCAB CN(C)C[C@]1(O)CCCN(C(=O)c2cncc(O)c2)CC1 257237823 HIIHRMPOWVYITL-HNNXBMFYSA-N 293.367 0.706 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)CCN1C 257322747 WHFVCOFRIVARSY-AWEZNQCLSA-N 289.379 0.508 0 40 CCAB COC(=O)[C@H](CSCc1nccn1C)NC(C)=O 252483841 FJTGABQYARATEM-VIFPVBQESA-N 271.342 0.331 0 40 CCAB CC(=O)N1CCN[C@H](C(=O)NC2CCCCC2)C1 257322605 WGQWOCMIHXEKAY-LBPRGKRZSA-N 253.346 0.256 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CCc1ccoc1 263224019 ZNNPNYGEDYJSBR-JTQLQIEISA-N 253.254 0.524 0 40 CCAB CCc1nc(CN2CCN([C@@H](C(=O)O)C3CC3)CC2)no1 635015847 JJDCSAYZORTLKO-CYBMUJFWSA-N 294.355 0.613 0 40 CCAB C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1cccc2[nH]ccc12 585294476 GFCMQGDNFNOHHN-FESTWEEDSA-N 276.336 0.455 0 40 CCAB CNC(=O)C[C@@H]1CN(CC2CCOCC2)Cc2ccnn21 585112505 QJYDTLMGNYJVOS-CQSZACIVSA-N 292.383 0.803 0 40 CCAB Cc1nc(CNC(=O)N2CCC[C@H]2C(=O)NC2CC2)no1 677227983 SPHZOZBRJIDOFK-JTQLQIEISA-N 293.327 0.331 0 40 CCAB O[C@@H]1[C@H](O)COC[C@H]1CNCc1cnc2ccccc2n1 585287344 YAUAJHNVHJJNJY-KMUNFCNLSA-N 289.335 0.088 0 40 CCAB CCN1CCO[C@@H](CNCCC(=O)Nc2cc(C)on2)C1 72268770 XLYPZPQSRHEUBQ-LBPRGKRZSA-N 296.371 0.622 0 40 CCAB CCC[C@@H](C)CS(=O)(=O)N1CCC[C@@H]1C(N)=O 74967070 GLHAJIDYPDMEGQ-NXEZZACHSA-N 262.375 0.702 0 40 CCAB O=C1CCSC[C@H](C(=O)NCc2cccs2)N1 75171162 AONLQYVPDAYSIC-SECBINFHSA-N 270.379 0.986 0 40 CCAB O=C(NCc1ccc(-n2cncn2)cc1)N1CCOCC1 80071616 RMOTXQAVTYFFAH-UHFFFAOYSA-N 287.323 0.809 0 40 CCAB CO[C@@]1(CCC(N)=O)CCCN(Cc2ccn(C)n2)C1 1615142447 LSBRXEMWKIXZKZ-CQSZACIVSA-N 280.372 0.667 0 40 CCAB [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)O[C@@H]1CO 28263514 XDRZJDXXQHFAAE-QYNIQEEDSA-N 276.260 0.367 0 40 CCAB O=C1N=C(O)[C@@](O)(c2ccc3cccnc3c2O)C(=O)N1 13718954 GJZCHWIYLWZQRJ-UHFFFAOYSA-N 287.231 0.334 0 40 CCAB Cc1cc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C 3869400 HLRUKOJSWOKCPP-CRWXNKLISA-N 278.308 0.265 0 40 CCAB O[C@@H]1COC[C@H]1N1CCC(c2[nH]nc3ncccc23)CC1 607853403 XWOOFPIVTOTKPM-CHWSQXEVSA-N 288.351 0.897 0 40 CCAB COc1ccc(-c2nc3c(N)nc(N)nc3nc2N)cc1 5115766 XXFIGLAYTZCDPY-UHFFFAOYSA-N 283.295 0.842 0 40 CCAB NC(=O)C1CCN(CC(=O)NCc2ccco2)CC1 9066969 IHKJKBDCLMVSEA-UHFFFAOYSA-N 265.313 0.093 0 40 CCAB COc1cc(N2CCN(C[C@@H]3CCOC3)CC2=O)ccn1 1888834564 NLTCTIOYLYRPDT-LBPRGKRZSA-N 291.351 0.775 0 40 CCAB Cc1cc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)no1 2037984920 RWPJMVUQVMKEKH-JQWIXIFHSA-N 293.323 0.302 0 40 CCAB CN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)CCc1cncnc1 1565549536 ZDZLGLFBYNQGNM-NWDGAFQWSA-N 274.324 0.241 0 40 CCAB COCC[C@@H]1CO[C@]2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1 1565552082 JIXXAZQXXCNGJL-ZHMBSYLPSA-N 295.379 0.923 0 40 CCAB CCCCNC(=O)Nc1cnn(CC)c1C(N)=O 2210987 PRNSBUPSYKMUCZ-UHFFFAOYSA-N 253.306 0.924 0 40 CCAB C[C@@H](NC(=O)c1ccc(=O)n(C)n1)[C@@H]1CCCO1 27853367 XKPCDGANRKLWCK-SCZZXKLOSA-N 251.286 0.078 0 40 CCAB O=C(O)CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1 20180580 YIKAJAKTQOUDKB-UHFFFAOYSA-N 284.262 0.807 0 40 CCAB Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cn1 40489415 FVUZKBXCRZPNOI-UHFFFAOYSA-N 283.353 0.107 0 40 CCAB O=C1CN(c2ccc(NC(=O)C3CCC3)cn2)CCN1 31719015 PTFLKTHPXHAAHY-UHFFFAOYSA-N 274.324 0.756 0 40 CCAB CCOC(=O)[C@H]1[C@@H]2C(=O)N(CC(C)C)C[C@@]23C=C[C@H]1O3 100886216 QERANWHZFLNWOH-BLTAXRJOSA-N 279.336 0.988 0 40 CCAB CC(C)COc1ccc(C(=O)N2CCNC(=O)C2)cn1 40553377 SJPZGQKQKUVJKP-UHFFFAOYSA-N 277.324 0.688 0 40 CCAB CC1(C)NC(=O)N(CCN2CCC3(CC2)OCCO3)C1=O 40501333 NWAFIENZSQZFKA-UHFFFAOYSA-N 297.355 0.156 0 40 CCAB Cn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 205222 HLZRFXDGQLYGMP-UHFFFAOYSA-N 256.265 0.472 0 40 CCAB CC(=O)Nc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 182025 LRIVUBUZQWQGRX-UHFFFAOYSA-N 288.263 0.274 0 40 CCAB CC(C)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O 2507258 NBINFMFHODHQHK-KEPMVKOISA-N 251.282 0.509 0 40 CCAB O=C1CN(C(=O)CN2CCC[C@H](O)C2)c2ccccc2N1 68517120 VHZQJPNLSUJUIX-NSHDSACASA-N 289.335 0.428 0 40 CCAB COC(=O)c1ccc(C2=NO[C@H]3C=CS(=O)(=O)[C@@H]23)cc1 1248020 WINHOPYAMKJFPZ-CMPLNLGQSA-N 293.300 0.887 0 40 CCAB CON(C)C(=O)CNC(=O)COc1ccccc1 32779835 HBJINZZCRGAOFM-UHFFFAOYSA-N 252.270 0.201 0 40 CCAB CCN1C(=O)C(=O)N(CCOc2ccccc2OC)C1=O 53482879 DSAUTSFEZSQLGT-UHFFFAOYSA-N 292.291 0.885 0 40 CCAB C[C@]1(CC2=NCCN2)OC[C@@H](CN2CCCCC2)O1 12321012 GGDSWLXRWLVKQE-OCCSQVGLSA-N 267.373 0.996 0 40 CCAB CCOC(=O)[C@@H]1[C@H]2NC(=O)N[C@H]1c1ccccc1O2 103547411 XEBXPQKHMZPMGJ-DCAQKATOSA-N 262.265 0.938 0 40 CCAB CNCCNS(=O)(=O)c1cccc(C(C)=O)c1 54244678 OUOBDRJXXAYDPJ-UHFFFAOYSA-N 256.327 0.387 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NC1CCCCC1 23390311 YHGKQOKCSOISBS-LLVKDONJSA-N 274.386 0.859 0 40 CCAB Cc1nnc(-c2cnn(C)c2N)n1C[C@H]1CCCO1 1390277 HFARMTBHPYOHJD-SECBINFHSA-N 262.317 0.748 0 40 CCAB CCCCC(=O)N1CCNC(=O)[C@@H]1CC(=O)OC 25028450 FSXJOGCXHHPVJD-VIFPVBQESA-N 256.302 0.067 0 40 CCAB CCOCCCNC(=O)c1cnc2ccccn2c1=O 25596548 MTQDPPRXGOEUAV-UHFFFAOYSA-N 275.308 0.851 0 40 CCAB COc1ccc(N(CC(=O)NC2CC2)S(C)(=O)=O)cc1 20237015 ZQMFEBHQNKOZHC-UHFFFAOYSA-N 298.364 0.740 0 40 CCAB COc1ccccc1CN1CCNC[C@H]1CCO 66323399 BRRNQLVPFAHEDW-CYBMUJFWSA-N 250.342 0.851 0 40 CCAB COc1ccc(N[C@@H](C)C(=O)N2CCNC2=O)cn1 44790941 DSNCKVRPKUSZAZ-QMMMGPOBSA-N 264.285 0.442 0 40 CCAB CCOC(=O)c1ccc(NCC(=O)N2CCNC2=O)cc1 11039167 MABNFDOTTMLAOK-UHFFFAOYSA-N 291.307 0.827 0 40 CCAB CC[C@H](C)N(CCOC)Cc1cc(=O)n(C)c(=O)n1C 48235173 HFGPGPNSDTZHIB-NSHDSACASA-N 283.372 0.331 0 40 CCAB CCOCCCNC(=O)Cn1c(=O)cnc2ccccc21 12846725 GJKIHHLZTIGLKS-UHFFFAOYSA-N 289.335 0.939 0 40 CCAB CC(C)(CN)NS(=O)(=O)c1c(F)cccc1F 63020694 PNYPSYYVRCXKIH-UHFFFAOYSA-N 264.297 0.980 0 40 CCAB Cn1ncc2c(N3CCO[C@H](Cn4cccn4)C3)ncnc21 69392737 FOCGFKKSMUYPBR-NSHDSACASA-N 299.338 0.465 0 40 CCAB NC(=O)CN1CCCN(c2nc3ccccc3o2)CC1 49321087 ATYAYKNBBXYXPQ-UHFFFAOYSA-N 274.324 0.825 0 40 CCAB COc1cccc(CNCCCO)c1OCC(=O)O 62716954 HNAZOSMPQCTPHF-UHFFFAOYSA-N 269.297 0.631 0 40 CCAB CC(=O)NCCNC(=S)NCCc1ccccc1 6336576 CCEZSTFYBHRYLF-UHFFFAOYSA-N 265.382 0.829 0 40 CCAB Cc1ccc(NC(=O)CN(C)C)cc1S(=O)(=O)N(C)C 6301617 AOBZNWRPYCDUHK-UHFFFAOYSA-N 299.396 0.745 0 40 CCAB COC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O 14187858 ILAFZTHBILOPCF-UHFFFAOYSA-N 289.291 0.076 0 40 CCAB Cc1ccc(NC(=O)C(=O)NC[C@H](O)CN(C)C)cc1F 71793088 STNAHSGWWNSFLK-NSHDSACASA-N 297.330 0.111 0 40 CCAB CC(C)NC(=O)NC[C@@H](C)CN1CCN(C)CC1 71920290 UODJTIGDRTUHOZ-GFCCVEGCSA-N 256.394 0.578 0 40 CCAB O=C(Nc1ccc(Cc2nnn[nH]2)cc1)[C@@H]1CCCO1 95174330 NANCTLQDCLRDSQ-NSHDSACASA-N 273.296 0.908 0 40 CCAB CC(C)c1cc(N2C[C@@H](CO)[C@H](CO)C2)ncn1 95377942 QQPWJVGVDOUSLZ-QWRGUYRKSA-N 251.330 0.637 0 40 CCAB CCS(=O)(=O)NCC(=O)NCc1ccc(F)c(C)c1 95428354 JJCDKIUELQQOOS-UHFFFAOYSA-N 288.344 0.690 0 40 CCAB O=C(Nc1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@H]1CO 95445349 DTZBYKNMMOVDHP-UWVGGRQHSA-N 280.280 0.375 0 40 CCAB Cc1nccc(N2CCN(c3cnn(C)c3)CC2)n1 74773778 PGELQMSBJDKDTG-UHFFFAOYSA-N 258.329 0.845 0 40 CCAB CCOC[C@@H]1CN(c2ccc3nncn3n2)Cc2ccnn21 306135077 OHFZKDBOAMCANR-LBPRGKRZSA-N 299.338 0.919 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)CCO1 36076094 BISFIFXHEGHGRY-SECBINFHSA-N 285.321 0.825 0 40 CCAB Cc1cc(C)n(-c2cc(N3CCNCC3)nc(C)n2)n1 217505855 SBGPICSCEVTLRA-UHFFFAOYSA-N 272.356 0.997 0 40 CCAB CC(C)CCN1CCN(C(=O)c2ccc(O)nn2)CC1 44954214 XJNOYUVNSLGMKB-UHFFFAOYSA-N 278.356 0.986 0 40 CCAB NC(=O)CN1CCC[C@@H]1c1ccnc(Nc2cnccn2)n1 72383081 YYWMISYFFVMIOR-LLVKDONJSA-N 299.338 0.632 0 40 CCAB CCOC(=O)[C@@H]1CN(c2ccccc2Cl)C(=O)C(=O)N1 225794570 VKDPPAHJYFBNLO-VIFPVBQESA-N 296.710 0.735 0 40 CCAB O=C1CN(C(=O)Cc2csc(-c3ccco3)n2)CCN1 48425347 AIYSASLRJATHFK-UHFFFAOYSA-N 291.332 0.904 0 40 CCAB O=C1COC2(CCN(C(=O)Cc3ccsc3)CC2)CN1 96201337 BULKNULGWSWQPY-UHFFFAOYSA-N 294.376 0.798 0 40 CCAB COC(=O)[C@@H](N)CNC(=O)OCc1ccccc1 97062512 NXZYGUGYCBEXAB-JTQLQIEISA-N 252.270 0.413 0 40 CCAB CC[C@@H](O)[C@@H]1CCCCN1C[C@H](O)CN1CCCC1=O 96424706 XWWGBUFRGDHLSK-MELADBBJSA-N 284.400 0.595 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(C)cc1 96525221 GGSPFSFJGRUMBT-VXGBXAGGSA-N 257.355 0.790 0 40 CCAB COCCN1CCN(C(=O)COC)Cc2cccnc21 96060940 GQGDGBWUSPUFRY-UHFFFAOYSA-N 279.340 0.523 0 40 CCAB Cc1cccc(C(=O)N2CC[C@H]3NC(=O)CC[C@@H]32)n1 96056452 RZZMCQMEKOHODZ-PWSUYJOCSA-N 259.309 0.883 0 40 CCAB COC[C@H]1CN([C@@H]2CCOC2)Cc2nccn2C1 96187780 OTVSRNVXZACKOO-VXGBXAGGSA-N 251.330 0.750 0 40 CCAB C[C@H](N[C@H](C)[C@@H]1CCCO1)C(=O)NC[C@H]1CCCO1 248631812 WREPBUMOGXSXML-XQHKEYJVSA-N 270.373 0.827 0 40 CCAB COCCn1cnnc1C1CN(c2ccc(C)nn2)C1 257312336 UNLSVHGMIFUZJU-UHFFFAOYSA-N 274.328 0.627 0 40 CCAB CC(=O)N1CCCC[C@H]1c1ccnc2c(C(N)=O)cnn12 257245128 IODYSWFRWFMXDG-NSHDSACASA-N 287.323 0.902 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H](c2nccnc2NC)C1 257226154 FJIWMYGDYGRCJH-SECBINFHSA-N 286.357 0.241 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccn(C)n2)[C@H]1O 257259958 LAUAPKGSBSAWDW-JHJVBQTASA-N 281.356 0.811 0 40 CCAB Cc1cnn(CC(=O)N2CC[C@H](c3ccn[nH]3)C2)c1 257252547 JVEAALRFODKAPJ-NSHDSACASA-N 259.313 0.931 0 40 CCAB CCc1nnsc1C(=O)NCCc1cnn(C)c1 42729789 XZALSMJUHPTAOK-UHFFFAOYSA-N 265.342 0.807 0 40 CCAB CCN(Cc1ccc(C)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O 575420080 FJUBMSVJPYFOIP-ZIAGYGMSSA-N 283.393 0.975 0 40 CCAB C[C@H](CCc1ccco1)NC(=O)C[C@@H]1NC(=O)NC1=O 42813308 AWXRPBBUKJGNSW-SCZZXKLOSA-N 279.296 0.315 0 40 CCAB O=C(CCNCC1CCN(CCO)CC1)NC1CCCC1 75602807 NELXNXKSTLTIRJ-UHFFFAOYSA-N 297.443 0.729 0 40 CCAB CCn1ccnc(N2CC[C@@](O)(C(F)(F)F)C2)c1=O 91012572 PBLHYKMXCARGKM-JTQLQIEISA-N 277.246 0.767 0 40 CCAB CN1CC[C@H](N(C)C[C@@H](O)COCc2ccccc2)C1=O 96415714 NWBUGNIKKVCQGA-CABCVRRESA-N 292.379 0.727 0 40 CCAB CN(Cc1ccnn1C)C(=O)c1c(C(=O)O)cnn1C 12357939 ZIQUKRJGQYVOLG-UHFFFAOYSA-N 277.284 0.124 0 40 CCAB CC(NN1CCCCCC1)=C1C(=O)N(C)C(=O)N(C)C1=O 16956172 FXZWPBCFBFKRQI-UHFFFAOYSA-N 294.355 0.691 0 40 CCAB Cc1ccc(-c2cc(N)c(=O)n(CC(N)=O)n2)s1 19217484 ZNHKWNTYYQVGEM-UHFFFAOYSA-N 264.310 0.348 0 40 CCAB Cc1cc(C)n([C@H](C)CNC(=O)c2cccn3nnnc23)n1 19573243 GCPUEIIUIIYKGH-LLVKDONJSA-N 299.338 0.929 0 40 CCAB Cc1cn2nc(C(=O)Nc3ccccn3)cc2c(=O)[nH]1 206644767 FKYBVMCFWRISRP-UHFFFAOYSA-N 269.264 0.978 0 40 CCAB O=c1nc[nH]c2ccc(NC(=S)NCCCO)cc12 6188245 OJTWJZSRSNHRIL-UHFFFAOYSA-N 278.337 0.592 0 40 CCAB CCOCC(=O)N1CC[C@H](Oc2cncc(N(C)C)n2)C1 225399681 IMJHQACCIHCAPI-NSHDSACASA-N 294.355 0.559 0 40 CCAB COc1ccccc1S(=O)(=O)NCCCN(C)C 3328284 BVFRQUQFZDBMEH-UHFFFAOYSA-N 272.370 0.925 0 40 CCAB Cn1cc(C(=O)NCCCN2CCCC2=O)cn1 20896773 ZSIKOYMHDBDUBG-UHFFFAOYSA-N 250.302 0.162 0 40 CCAB Cc1nn(C)c2sc(C(=O)N3CCNC(=O)C3)cc12 22884673 SNEHKWBVTIFCRF-UHFFFAOYSA-N 278.337 0.515 0 40 CCAB C[C@H](O)C(=O)NCCCCCC(=O)O[C@@H](C)C(=O)O 2060999914 PLCNEEVPJCANQK-IUCAKERBSA-N 275.301 0.060 0 40 CCAB O=S(=O)(N[C@@H]1CCCN(CC(F)F)C1)C1CC1 2086861284 BIJABHHNCNNEIJ-MRVPVSSYSA-N 268.329 0.798 0 40 CCAB COc1ncccc1C(=O)N1CC(Nc2cccnn2)C1 618255896 KLXMZVAUNOMZFY-UHFFFAOYSA-N 285.307 0.817 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc4ccc(F)cc34)C[C@H]12 2298188895 AJJKBRBLOZJUHM-UWVGGRQHSA-N 286.266 0.478 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2[C@@H]1C[C@H]2CC[C@H]1C2 103460158 KJDKRDSDHXICOQ-LADJIXMOSA-N 286.422 0.531 0 40 CCAB O=C(NCCc1cccc(Cl)c1)[C@H]1C[C@H](O)CN1 40832653 JPEQIWXOWMLPEP-NWDGAFQWSA-N 268.744 0.722 0 40 CCAB CC(=O)[C@@H]1C(=O)C(=O)N(c2cc(C)ccc2O)C1=O 1573063 NMZODYYVUHNEPW-SNVBAGLBSA-N 261.233 0.348 0 40 CCAB CN(Cc1ccccc1F)Cc1cc(=O)n(C)c(=O)n1C 8747815 HCLZHECFUYVZDA-UHFFFAOYSA-N 291.326 0.855 0 40 CCAB COc1ccc(O)c(C(=O)NC[C@@H]2CNCCO2)c1 43327762 HRNMLDAHSMUEJH-JTQLQIEISA-N 266.297 0.119 0 40 CCAB CC(C)N1C[C@@H](C(=O)Nc2ccccc2C(N)=O)CC1=O 8273157 MVLDBVXMTMXBFY-JTQLQIEISA-N 289.335 0.981 0 40 CCAB CCOCCO[C@@H](C)C(=O)N[C@H]1CCCCNC1=O 56296176 IHBPRZAZTWAYOG-QWRGUYRKSA-N 272.345 0.213 0 40 CCAB CC(C)NC(=O)CN1CCN(C(=O)C2CCC2)CC1 57673745 SCLPSHSNIJJTDT-UHFFFAOYSA-N 267.373 0.455 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)c1cccc(F)c1 10278073 CGCIQGRCCFWXBL-UHFFFAOYSA-N 274.317 0.629 0 40 CCAB CCc1nnsc1C(=O)N1CCCN(CCOC)CC1 48275501 XZFLWXHMRRGBQY-UHFFFAOYSA-N 298.412 0.895 0 40 CCAB CC1=C(C(N)=O)[C@H](c2sccc2C)n2nnnc2N1 13125231 KKRVJOACZZQXLN-MRVPVSSYSA-N 276.325 0.817 0 40 CCAB C[C@H](O)CNC(=O)C(=O)Nc1ccc2[nH]ccc2c1 13625246 UCXCOGCQYBPFNA-QMMMGPOBSA-N 261.281 0.603 0 40 CCAB CCOC(=O)c1cc2n(n1)CC[C@H](C(=O)OCC)C2=O 91696047 URSQEPXCIRVHSI-QMMMGPOBSA-N 280.280 0.826 0 40 CCAB CC(C)CCN1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1 65390789 QFFZYASAMPQPEC-UHFFFAOYSA-N 266.345 0.507 0 40 CCAB CCCCNC(=O)Cn1nnn(-c2cccs2)c1=O 14022567 OXHBEPKYPJMNRM-UHFFFAOYSA-N 281.341 0.407 0 40 CCAB CC[C@@H](C)NC(=O)COC(=O)c1c(C)noc1N 15374087 SNOVUIGHBYHHDA-ZCFIWIBFSA-N 255.274 0.637 0 40 CCAB O=C(O)c1cc(C(=O)O)cc(N2C(=O)C=CC2=O)c1 19767081 CHTJKKKLRNPKNB-UHFFFAOYSA-N 261.189 0.512 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@H]2C1 9423972 JBVOVVFASGLAJB-UWVGGRQHSA-N 286.353 0.686 0 40 CCAB C[C@@H](O)CN1CCN(c2ncnc3c2CCC3)CC1 71847146 NDIBAWIWWRQKFK-LLVKDONJSA-N 262.357 0.468 0 40 CCAB C[C@@H](O)CN1CCN(C[C@@H](O)c2ccc(F)cc2)CC1 71877139 BMLRLFOBCJYRPG-IUODEOHRSA-N 282.359 0.858 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)C3=COCCC3)CCO2)n1 83829752 FQADJASKINKQGM-LLVKDONJSA-N 292.339 0.961 0 40 CCAB Cc1[nH]ncc1CNC[C@H](O)CN1CCCCC1 97197312 YZGGNDGRPRHNLI-ZDUSSCGKSA-N 252.362 0.655 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)[C@@H](C)COC)C1 76058596 AHFCFONYKFUBAL-GARJFASQSA-N 264.391 0.281 0 40 CCAB COC(=O)[C@@H](C)N(Cc1nnnn1C(C)C)C1CC1 84633025 GKIRAQBUFXFMTP-SECBINFHSA-N 267.333 0.780 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@H]1C[C@H](C)c2ccccc21 95409337 CAESFPUELDLUTG-CABZTGNLSA-N 282.365 0.900 0 40 CCAB Cc1cccc(C(=O)N2CCC[C@@H]2CS(N)(=O)=O)c1 74102240 DQNWADBPOQQOPS-GFCCVEGCSA-N 282.365 0.888 0 40 CCAB CN(CCC(=O)O)S(=O)(=O)N1Cc2ccccc2C1 88772108 YHBQOPPLUDEQCO-UHFFFAOYSA-N 284.337 0.654 0 40 CCAB CCOC(=O)[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 217988140 MZQOAVDSPHMVAW-YPMHNXCESA-N 283.349 0.802 0 40 CCAB O=C1NC(=O)[C@]2(COC[C@@H]2OCc2ccccc2)N1 145844412 DCGZRRANTBUTKS-GXFFZTMASA-N 262.265 0.180 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc2cc[nH]c2c1 32093953 HSGLPHWSTNJMPL-UHFFFAOYSA-N 261.281 0.869 0 40 CCAB CNS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1 34776368 PFFPIPSAIJEJHZ-UHFFFAOYSA-N 279.701 0.712 0 40 CCAB CN(C)C(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 72237917 NATWDGSXKPZMBV-OLZOCXBDSA-N 262.309 0.673 0 40 CCAB COc1ccc(N2C[C@@H](C(N)=O)CC2=O)c(OC)c1 45952913 DWVXPWUIVPUUKB-QMMMGPOBSA-N 264.281 0.542 0 40 CCAB NC[C@@H]1CCN(c2c(F)cccc2F)S1(=O)=O 222544170 TZVPFSNGGBUUIH-ZETCQYMHSA-N 262.281 0.832 0 40 CCAB CCNC(=O)[C@]1(C)CC(c2cnc(OC)nc2)=NO1 226082650 GMUWEDMNFNBVIW-LBPRGKRZSA-N 264.285 0.504 0 40 CCAB COCCN1CCC2(C1)CN(c1ncc(F)cn1)C2 96202480 KUZIDMUZBNVNBU-UHFFFAOYSA-N 266.320 0.774 0 40 CCAB Cn1cccc1C(=O)N1CCc2ccc(=O)n(C)c2CC1 96196635 PUWQIPAJRKMCMR-UHFFFAOYSA-N 285.347 0.965 0 40 CCAB CCc1cc(CNC(=O)NCc2cnn(C)c2)on1 96421477 GZSVZYOCIRJPMC-UHFFFAOYSA-N 263.301 0.970 0 40 CCAB Cc1ccc(CS(=O)(=O)N2CC[C@H]3NC(=O)C[C@@H]32)cc1 96081154 SBZUPGQACWNHHH-OLZOCXBDSA-N 294.376 0.788 0 40 CCAB Cc1ccccc1C(=O)NCC(=O)N1CCNC(C)(C)C1 97096113 NAXITDOVNDUSRT-UHFFFAOYSA-N 289.379 0.935 0 40 CCAB C[C@H](CO)NC(=O)NCC1(CN(C)C)CCCC1 96502976 YBXQCBCRLIVIAW-LLVKDONJSA-N 257.378 0.788 0 40 CCAB O=C(NCC1CCC1)C1=NO[C@]2(CCCNC2)C1 96157262 HMKZRYGBZUKKAY-CYBMUJFWSA-N 251.330 0.801 0 40 CCAB COC(=O)[C@H]1CCCCN1C(=O)CNC(=O)C(C)(C)C 42648396 IDZDRAWFZLZBGJ-SNVBAGLBSA-N 284.356 0.703 0 40 CCAB CNc1nccnc1[C@H]1CN(c2ccncn2)CCO1 257316360 VFFIATQQLMLMSH-SNVBAGLBSA-N 272.312 0.886 0 40 CCAB N#Cc1cccc(C(=O)N2CC[C@@H](N3C(=O)CNC3=O)C2)c1 390825994 WURLBEADICCTEH-GFCCVEGCSA-N 298.302 0.325 0 40 CCAB Cc1noc(C)c1CN1Cc2ncn(C)c2C[C@H]1CO 585094880 RUPHDQAPVVZYKG-NSHDSACASA-N 276.340 0.944 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)C(C)C)Cc2cncn21 585095954 GUAQGMNCTIXJJI-JTQLQIEISA-N 250.302 0.168 0 40 CCAB CC(C)OCCCNC(=O)[C@H]1CC(=O)N(C2CC2)C1 44009140 DAXIKUHIJRAAIL-NSHDSACASA-N 268.357 0.929 0 40 CCAB NC[C@H]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 50246925 FGJFSYSIHQKDCA-MRVPVSSYSA-N 276.308 0.934 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 50241753 NUJYQWQEEOZJJA-SECBINFHSA-N 284.337 0.180 0 40 CCAB CCNC(=O)NC(=O)CNc1ccc(F)cc1OCCO 58181789 WBBAKTSVFGTGNH-UHFFFAOYSA-N 299.302 0.454 0 40 CCAB O=C1C[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]2CO[C@@H]1O2 100016400 HLBLGOMMRKHUJC-NURSFMCSSA-N 273.244 0.366 0 40 CCAB O=C(NCCCN1CCOCC1)C1[C@@H]2CCC[C@@H]12 101457569 POMPCQLBEDUNRA-VXGBXAGGSA-N 252.358 0.871 0 40 CCAB CCNc1ccc(S(=O)(=O)NC)cc1C(=O)O 215830368 OJJFPFOCDCMZDB-UHFFFAOYSA-N 258.299 0.725 0 40 CCAB CCn1c(SCC(N)=O)nc2c(c1=O)S[C@H](C)C2 4107911 KNGUFFVJCCNWSI-ZCFIWIBFSA-N 285.394 0.877 0 40 CCAB COc1cccc(S(=O)(=O)NC[C@@]2(O)CCOC2)c1 234995289 NEHQAYTTZBEOPI-LBPRGKRZSA-N 287.337 0.125 0 40 CCAB C[C@H](Sc1nccn1C1CC1)C(=O)NC(N)=O 14114768 HZNAUWYXXPCJEG-LURJTMIESA-N 254.315 0.894 0 40 CCAB CS(=O)(=O)c1ccccc1N1CCC(C(N)=O)CC1 15443283 LNOKXTVGNDDPTH-UHFFFAOYSA-N 282.365 0.792 0 40 CCAB CCOc1ccc(CNC(=O)C(=O)NC[C@@H](C)O)cc1 408708400 ZBNLSMOHIUTMEN-SNVBAGLBSA-N 280.324 0.199 0 40 CCAB O=C(Nc1nncs1)[C@H]1CN(c2nccs2)CCO1 607853066 GBBGNEWNNCUIIC-SSDOTTSWSA-N 297.365 0.839 0 40 CCAB CCOCC(=O)N1CC[C@H](Oc2ccc(N(C)C)nn2)C1 225444375 QTDGTQNTNBPRJY-NSHDSACASA-N 294.355 0.559 0 40 CCAB COC(=O)c1ccc(CSc2nnnn2C)o1 3513151 VNWCOCYFBRLLPO-UHFFFAOYSA-N 254.271 0.882 0 40 CCAB Cc1cc(N2CCO[C@@H](C(=O)N3CCCC3)C2)nc(C)n1 1889095540 WDYFTDXXDOKVKO-CYBMUJFWSA-N 290.367 0.921 0 40 CCAB O=C(Nc1nncs1)[C@@H]1CC[C@H](C(F)(F)F)NC1=O 30675333 DTQAZLKROJHOFD-RFZPGFLSSA-N 294.258 0.934 0 40 CCAB COCCCNC(=O)c1csc(NC(C)=O)n1 32648118 NIANZHIOXCWLJL-UHFFFAOYSA-N 257.315 0.868 0 40 CCAB CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2cc(C)[nH]n2)C1 1565541889 JZHUYGXLUZKHMG-CYZMBNFOSA-N 278.356 0.444 0 40 CCAB CC(=O)N[C@@H](C(Cl)(Cl)Cl)P(=O)(O)O 27023664 OZMCKSGKGHEMGG-GSVOUGTGSA-N 270.436 0.997 0 40 CCAB NC(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)n1 75163746 JJFQLBVTHKGHCG-UHFFFAOYSA-N 273.174 0.660 0 40 CCAB CC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 4064375 XTVCCEKQOMHQJX-RBMYMFIASA-N 251.282 0.652 0 40 CCAB biogenic O=C(COCC(F)(F)F)NCc1nnc2ccccn12 40534051 YVYLMGOJYYMJCX-UHFFFAOYSA-N 288.229 0.924 0 40 CCAB NC(=O)C[C@H]1NC(=S)N(Cc2ccccc2)C1=O 270541 AQXXSQSNVJSGKH-SECBINFHSA-N 263.322 0.147 0 40 CCAB COc1ccc(OC)c(-n2c(N)cc(=O)[nH]c2=O)c1 1452734 IASMKTRRVOOWBS-UHFFFAOYSA-N 263.253 0.125 0 40 CCAB Cc1occc1C(=O)NC1CCN(S(C)(=O)=O)CC1 32771018 ITICDHPMGBRGCY-UHFFFAOYSA-N 286.353 0.742 0 40 CCAB CNC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 32902818 PNZNVWXWOQTRDN-AWEZNQCLSA-N 288.347 0.975 0 40 CCAB CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 8476111 CTBLWPAFRSIMRU-UHFFFAOYSA-N 298.364 0.839 0 40 CCAB COC(=O)OC[C@@]12CC[C@@H](O1)[C@@]1(C)C(=O)OC[C@H]21 103115473 IFAZIEWKNBBMEJ-IZLWQMGWSA-N 256.254 0.880 0 40 CCAB CN1CC[C@H](C(=O)NC[C@@H]2CCCOC2)CC1=O 55924335 ODGLYVFCABSQBL-QWRGUYRKSA-N 254.330 0.398 0 40 CCAB CCC(CC)CN(CC)C(=O)C[C@@H]1NC(=O)NC1=O 46973447 UDVJSGOLCKYUEE-JTQLQIEISA-N 269.345 0.869 0 40 CCAB O=C(COC(=O)C1CCN(C(=O)C2CC2)CC1)NC1CC1 25166870 RFRXZEAIJHOBTI-UHFFFAOYSA-N 294.351 0.457 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)NCc1cccnc1N(C)C 43051186 YSTGGXRYXJZGNE-ZDUSSCGKSA-N 290.367 0.775 0 40 CCAB Cn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(C)c1=O 1596689 SWKGFZTXWQMFLK-UHFFFAOYSA-N 270.292 0.551 0 40 CCAB in-vitro CCOC(=O)c1cnc(S[C@@H]2CCOC2=O)nc1N 26249343 ULJVUDLQKXDUDW-SSDOTTSWSA-N 283.309 0.643 0 40 CCAB C[C@H]1CCCN([C@@H](C)CNC(=O)c2nccnc2N)C1 57309679 WITCSNBIPQVPPR-QWRGUYRKSA-N 277.372 0.909 0 40 CCAB CCOC(=O)C1=C(CN2CCCC[C@@H]2C)NC(=O)NC1 57322233 GZFLQIOJUIZGMV-JTQLQIEISA-N 281.356 0.991 0 40 CCAB CCOC(=O)[C@@H](N)C(=O)COCc1ccccc1 66347438 BUEXDQHCIVOPKY-LBPRGKRZSA-N 251.282 0.663 0 40 CCAB CCN(CC)S(=O)(=O)N[C@H](C)Cn1cccn1 44935993 HQMSMYLXTILQMH-SNVBAGLBSA-N 260.363 0.448 0 40 CCAB COCCn1nc(C(=O)N[C@@H](C)[C@H]2CCCO2)ccc1=O 27881940 PFZCSTWTJIIPRC-CMPLNLGQSA-N 295.339 0.187 0 40 CCAB COc1ccccc1-n1c(=O)[nH]cc(C(=O)O)c1=O 61957809 AWOKIYFKIQHGRG-UHFFFAOYSA-N 262.221 0.233 0 40 CCAB Cc1noc(C)c1CC(=O)N1CC[C@H](C(=O)O)C1 62119155 WPJSXVBZOXLJIK-VIFPVBQESA-N 252.270 0.767 0 40 CCAB C[C@@H](Nc1ccc2c(c1)CCO2)C(=O)N1CCNC1=O 28343160 YVBZPSGCEPMSGG-SECBINFHSA-N 275.308 0.974 0 40 CCAB CCOCCN1CCN([C@H](C)C(=O)N(C)C)CC1 69658477 ADONMJUVTFAUSK-GFCCVEGCSA-N 257.378 0.117 0 40 CCAB COCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O 3906546 KMVIWSPTBOOQOV-UHFFFAOYSA-N 264.237 0.034 0 40 CCAB CNC[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O 92134165 FOPWLHJTGAEFIU-GWCFXTLKSA-N 275.352 0.281 0 40 CCAB CN(C)C[C@@H]1CCCCN1C(=O)[C@H]1CC(=O)N(C)C1 65464044 LIOYUKCOUYNTKV-RYUDHWBXSA-N 267.373 0.407 0 40 CCAB Cc1cc(OCC(=O)N2C[C@H](C)[C@H](N(C)C)C2)no1 76050756 HCBDKJZYKCACIV-GXSJLCMTSA-N 267.329 0.770 0 40 CCAB CC(=O)NCCNC(=O)c1cc(=O)[nH]c2ccccc12 16050540 ZUZXBBKNYRJQIQ-UHFFFAOYSA-N 273.292 0.394 0 40 CCAB COCc1ccccc1NC(=O)c1cn(CC(=O)O)nn1 90718884 XGTRRISDHGQXON-UHFFFAOYSA-N 290.279 0.761 0 40 CCAB NC(=O)COc1ccccc1C(=O)OCC(F)F 71803582 UOUPPHPPOWNURS-UHFFFAOYSA-N 259.208 0.973 0 40 CCAB Cc1ccc(O)c(C(=O)N[C@@H]2CC[S@](=O)C2)c1 78994558 ORKLPVXUXWDVIQ-VVVCHXIZSA-N 253.323 0.951 0 40 CCAB CC[C@H](O)CN1CCN(C[C@H]2CCCCN2C)CC1 71909516 JQHOFQDMKZKVLL-CABCVRRESA-N 269.433 0.859 0 40 CCAB CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCOC1 84240651 IXQNZTHHLRTDSF-SECBINFHSA-N 258.318 0.806 0 40 CCAB CCC(CO)(CO)NC(=O)c1cccn1C(C)C 97376863 RIORGWVWYVPPPP-UHFFFAOYSA-N 254.330 0.932 0 40 CCAB NC(=O)COCCNC(=O)C1(c2cccc(F)c2)CCC1 95416235 UNBWZIUQCQAUND-UHFFFAOYSA-N 294.326 0.866 0 40 CCAB O=C(O)[C@H]1COCCN1S(=O)(=O)c1ccccc1 88376589 ZPYMTCWCVOBSDN-SNVBAGLBSA-N 271.294 0.161 0 40 CCAB COC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)n1cncn1 95970886 ICLAKXVFXXHRLU-UWVGGRQHSA-N 269.301 0.970 0 40 CCAB Nn1c(O)nc2c([nH]c3cc(Cl)ccc32)c1=O 408712433 BYPNIWXEJKBPFR-UHFFFAOYSA-N 250.645 0.951 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)O)ccc1NCCOC 217406360 BQUQSVZZAAHRDJ-UHFFFAOYSA-N 288.325 0.351 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)CN 79390789 CBHNCAZBYVUDGB-VIFPVBQESA-N 257.334 0.461 0 40 CCAB Cc1cccc2c(=O)c(C(=O)NCCCN)c[nH]c12 35288697 IEVQPHYEPWWFJY-UHFFFAOYSA-N 259.309 0.915 0 40 CCAB NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1cnccn1 72388620 XFDQVYYIJDFSMH-JTQLQIEISA-N 286.295 0.276 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@@H]2C)cn1 195580326 LDEVMYCEDGRDBU-XVKPBYJWSA-N 254.311 0.851 0 40 CCAB NC(=O)Cn1nc(-c2ccc(F)cc2)cc(C(=O)O)c1=O 225963527 YQHZOOZIEMADRG-UHFFFAOYSA-N 291.238 0.233 0 40 CCAB Cc1cc(C(=O)N2CC[C@H](N3C(=O)COC3=O)C2)no1 225698641 LVJOAUBFZPWSDP-QMMMGPOBSA-N 279.252 0.176 0 40 CCAB CC(C)(C)C(=O)N1CC[C@H](N2C(=O)COC2=O)C1 225698289 YTXMJYFMVBDPKI-QMMMGPOBSA-N 254.286 0.612 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](O)CNC2=O 95951376 FKAMVNGBVMQFEV-SNVBAGLBSA-N 284.356 0.885 0 40 CCAB O=C([C@@H]1CCN(c2ccc(F)cc2)C1=O)N1CC(O)C1 95422149 ALIGRCKNBXHCEU-LBPRGKRZSA-N 278.283 0.382 0 40 CCAB CCc1cc(=O)n(C)c(N2CCC[C@@H](C(=O)O)C2)n1 96516762 RNRGMGGZIRXERQ-SECBINFHSA-N 265.313 0.644 0 40 CCAB CCc1cc(-n2ccc(C(=O)O)n2)n2ncnc2n1 96517386 JOIFUPQNGJSOJR-UHFFFAOYSA-N 258.241 0.571 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCc3nnc(C)n3C2)no1 97198477 IJZLIPWIEXHXNR-SECBINFHSA-N 261.285 0.628 0 40 CCAB O=c1c(N2CCNCC2)nccn1-c1ccccc1F 96530484 JQFVORUCSKCMCP-UHFFFAOYSA-N 274.299 0.781 0 40 CCAB O=C(CCc1nnc2ccccn2c1=O)NCc1ccco1 95474282 SXHXHRFDPSJOTC-UHFFFAOYSA-N 298.302 0.932 0 40 CCAB CC[C@@H](CO)N1CCN(C(=O)c2cncc(F)c2)CC1 96485473 UNUOUZSWPUIELU-ZDUSSCGKSA-N 281.331 0.749 0 40 CCAB CC1(C)O[C@@H]2CO[C@]3(CN)OC(C)(C)O[C@H]3[C@@H]2O1 245240953 VLUAPWWRTMJKAJ-KZFFXBSXSA-N 259.302 0.343 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1Cc1cnn(C)c1 248082655 ARIKILNOMDJVST-CYBMUJFWSA-N 279.388 0.061 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)C2CCOCC2)[C@H]1O 257288885 PWBPECBAMVWQEY-JHJVBQTASA-N 271.357 0.800 0 40 CCAB CC(=O)N[C@H]1CCN(Cc2cccnc2)CC[C@@H]1O 257325152 WRRUJVYDOFYIFR-KBPBESRZSA-N 263.341 0.543 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)ncn2)C1 257237324 HFZIBUAQHVGMBB-JTQLQIEISA-N 262.313 0.377 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H](c2nccc(C)n2)C1 257316921 VHOQRQSWIGWHIJ-SNVBAGLBSA-N 271.342 0.508 0 40 CCAB CN(C)C(=O)CN1CC[C@@](C)(O)[C@H](Oc2ccccc2)C1 257308549 TXDYAKFAJUKBCR-GDBMZVCRSA-N 292.379 0.979 0 40 CCAB C[C@@H]1CN(CCNC(=O)c2ccc(C(=O)O)cc2)CCO1 576351121 REVPTFUQSNFWBS-LLVKDONJSA-N 292.335 0.835 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(Cc2ccncc2)C1 585275246 BAUZIZJDXYPWIX-OAHLLOKOSA-N 277.368 0.935 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@@H](C)S(C)(=O)=O 44949744 REVRGEDWFOUZPN-SECBINFHSA-N 274.342 0.683 0 40 CCAB CCO[C@@H](C)C(=O)NCCNC(=O)c1ccco1 58177903 NOLCGJLHAUONDT-VIFPVBQESA-N 254.286 0.551 0 40 CCAB NC(=O)[C@@H]1CCCN(c2ncc(Br)cn2)C1 67119669 AXXXAVPDXCKYLP-SSDOTTSWSA-N 285.145 0.941 0 40 CCAB CNC(=O)[C@]1(C)CCCN(C(=O)c2cnccn2)C1 72363957 XQGPPMQAZIAGGL-CYBMUJFWSA-N 262.313 0.465 0 40 CCAB C[C@@H](C(=O)N1CCCCC1)N1CCCS(=O)(=O)CC1 96415672 MRKPBXFGBNGRDR-LBPRGKRZSA-N 288.413 0.508 0 40 CCAB CCn1nccc1CNC(=S)NCCCOC 2777892 FMZFPVUJGWHFFN-UHFFFAOYSA-N 256.375 0.904 0 40 CCAB C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)c1cccnc1 121888910 CUKTZMSOIKSEMP-UWVGGRQHSA-N 268.338 0.729 0 40 CCAB NC(=O)CN1CCC(NC(=O)NCc2ccccc2)CC1 12553241 QGUJIKDCRKYNBE-UHFFFAOYSA-N 290.367 0.436 0 40 CCAB Cn1cc(-c2noc(CNC(=O)[C@@H]3CCOC3)n2)cn1 575608488 SUZKNQFAXDLGSZ-MRVPVSSYSA-N 277.284 0.123 0 40 CCAB CN(C)C(=O)N1CCC(CNC(=O)c2ccno2)CC1 390831654 TWVMCWFVTBKKPT-UHFFFAOYSA-N 280.328 0.798 0 40 CCAB C[C@@H](CS(=O)(=O)c1ccc(N)cc1)N1CCOCC1 19868904 DMZXTLZMNAGWHI-NSHDSACASA-N 284.381 0.763 0 40 CCAB Cc1cc(C(=O)N2CCNC(=O)C2)c2c(C)noc2n1 28630141 ONQQATVFOAETDV-UHFFFAOYSA-N 274.280 0.412 0 40 CCAB COCCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cnco1 2056225023 UIVXFRKWPAOBAA-TVQRCGJNSA-N 279.296 0.042 0 40 CCAB COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](C)O 9995551 SYZLRPAXWZOICN-ZETCQYMHSA-N 286.715 0.784 0 40 CCAB CCc1nccn1CC1CN([C@@H]2CCCNC2=O)C1 1848989652 AZKQDGJPVYOOSW-GFCCVEGCSA-N 262.357 0.656 0 40 CCAB c1ccc2c(c1)nnn2CNc1ccc2nnnn2n1 56295 XGVWPMUGGZYFBS-UHFFFAOYSA-N 267.256 0.334 0 40 CCAB CCN(CC(=O)NC)C(=O)COCc1cccc(OC)c1 40534104 XIJYMKJPPYIJCC-UHFFFAOYSA-N 294.351 0.806 0 40 CCAB Cc1nnc(SCC(N)=O)n1C[C@H]1CCCO1 420985 UZFOITZVHHHFAV-MRVPVSSYSA-N 256.331 0.343 0 40 CCAB CN(C)C1=NS(=O)(=O)N=C(N(C)c2ccccc2)O1 1711385 YJDOBENIBUELKI-UHFFFAOYSA-N 282.325 0.671 0 40 CCAB NS(=O)(=O)N1CCC(C(=O)N2CCCCCC2)CC1 32633176 VFHMWAXIPASHDS-UHFFFAOYSA-N 289.401 0.305 0 40 CCAB Cc1cccc(NC(=O)C[C@@H](NCCO)C(=O)O)c1 2697458 ZQKQLLOWSGCRPO-LLVKDONJSA-N 266.297 0.359 0 40 CCAB COCCNC(=O)c1cccc(NS(C)(=O)=O)c1C 10331378 ZZJQVSOBXNKXQH-UHFFFAOYSA-N 286.353 0.743 0 40 CCAB C[C@@]1(CCc2ccc3c(c2)OCO3)NC(=O)NC1=O 21953336 QMLBSYGGFAJKGH-ZDUSSCGKSA-N 262.265 0.946 0 40 CCAB COCCN1CCN(Cc2cccc(C(N)=O)c2)CC1 47461659 FKYVARARHVECMY-UHFFFAOYSA-N 277.368 0.550 0 40 CCAB CC(C)C[C@H](NC(=O)[C@H]1CCOC1)C(=O)Nc1cc[nH]n1 103985115 BPGIJHTVIWTXMB-QWRGUYRKSA-N 294.355 0.916 0 40 CCAB CC1(C)C(=O)N(CCC(=O)NCCO)c2ccccc21 57355647 PTJHNGAKZPSDNN-UHFFFAOYSA-N 276.336 0.809 0 40 CCAB C[C@H](C(=O)O)N1CCN(Cc2cscn2)CC1 51659585 XLJUTPJBKMSAAW-SECBINFHSA-N 255.343 0.734 0 40 CCAB CCCC(=O)NC(=S)Nc1nnn(CC(C)C)n1 21596154 ZBMKOTWCLSJZNN-UHFFFAOYSA-N 270.362 0.942 0 40 CCAB C[C@H](O)CN1CCC(CN[C@H]2C[C@H](C)OC2=O)CC1 106662700 HWLQYKXTLMQJCE-GVXVVHGQSA-N 270.373 0.373 0 40 CCAB C1CO[C@H](CN2CCN(C[C@H]3CCCO3)CC2)C1 23478682 HELLWHMNJKRRLE-OKILXGFUSA-N 254.374 0.962 0 40 CCAB C[C@H]1CCC[C@H](NC(=O)Cn2ccc(=O)n(C)c2=O)C1 25274512 PJQAWXDBWQRDLW-QWRGUYRKSA-N 279.340 0.242 0 40 CCAB Cc1nc2c(N3C[C@H](C)O[C@H](C)C3)nc(N)nc2n1C 57279239 NAKZIXAPKNANHB-OCAPTIKFSA-N 276.344 0.868 0 40 CCAB Cn1ccc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)n1 26405834 ISLRSRMBWUWCEB-QPUJVOFHSA-N 280.353 0.813 0 40 CCAB CCO[C@H](C)C(=O)Nc1n[nH]c2c1c(C)nn2C 114428255 STVUINKHCFPLTN-SSDOTTSWSA-N 251.290 0.968 0 40 CCAB COc1cccc(C(=O)N[C@H](C)C(=O)N2CCOCC2)c1 58432223 RQSNHKSTAUGCCB-LLVKDONJSA-N 292.335 0.672 0 40 CCAB CNC(=O)c1ccc(NC(=O)Cn2ccnc2)cc1 10809785 GJMMMCBZUHZCSW-UHFFFAOYSA-N 258.281 0.881 0 40 CCAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NC1CC1 48312870 CWQPASMIYXPDRT-UHFFFAOYSA-N 284.319 0.961 0 40 CCAB COCc1cccc(CNC(=O)[C@@H]2C[C@@H](O)CN2)c1 38011003 DDHBGFATWPTVMP-OLZOCXBDSA-N 264.325 0.172 0 40 CCAB O=C(O)CC[C@@H](C(=O)O)N1Cc2ccccc2C1=O 6117316 RVTDLRPXGAMZGP-JTQLQIEISA-N 263.249 0.960 0 40 CCAB biogenic CCCn1nnnc1CN(C)[C@H](C)[C@@H](C)S(C)(=O)=O 71904649 UTOJAZZQOMERPZ-NXEZZACHSA-N 289.405 0.337 0 40 CCAB CN(C)CC(C)(C)CNC(=O)N[C@@H]1CCS(=O)(=O)C1 71920288 JBUMIOPNHCJPSY-SNVBAGLBSA-N 291.417 0.061 0 40 CCAB CSCC[C@@H]1NC(=O)N(C[C@H]2CCCO2)C1=O 5303207 UQBZXNQCLQNVGE-BDAKNGLRSA-N 258.343 0.839 0 40 CCAB COC(=O)CN1CCn2c(nnc2C(F)(F)F)C1 71915079 VTDGJCYSRIULEF-UHFFFAOYSA-N 264.207 0.286 0 40 CCAB O=c1c2ccccc2nc2n1[C@@H]1CS(=O)(=O)C[C@@H]1S2 67334678 VMJFUAZPWDJEIN-ZJUUUORDSA-N 294.357 0.840 0 40 CCAB CNc1cc([C@@H]2CN(S(C)(=O)=O)CCO2)nc(C)n1 72387719 DHXDNRVHGUBGMK-JTQLQIEISA-N 286.357 0.160 0 40 CCAB CC(C)S(=O)(=O)NC[C@@H]1CCCN(CCC(=O)O)C1 69485327 LAJUFGRDYJFAKI-NSHDSACASA-N 292.401 0.501 0 40 CCAB CC(C)NC(=O)Cn1ccc(C(=O)NC(C)C)n1 20617766 MVVQSUHDVFDMOP-UHFFFAOYSA-N 252.318 0.546 0 40 CCAB CS(=O)(=O)NCCOC(=O)c1c(F)cccc1F 69975673 UTZAWMUOIFIPCS-UHFFFAOYSA-N 279.264 0.671 0 40 CCAB O=C(CSc1nnnn1C1CC1)N[C@@H]1CCSC1=O 78879630 JRIITSSHWHGJDH-SSDOTTSWSA-N 299.381 0.248 0 40 CCAB Cc1scc(C(=O)NC[C@@H](O)CN2CCOCC2)c1C 179730996 NMPRKMHRQHMTFA-GFCCVEGCSA-N 298.408 0.788 0 40 CCAB C[C@@H](OCc1ccccc1)C(=O)N1CCOC[C@@H]1C(=O)O 88374260 MGBPKBXVKLCDIN-DGCLKSJQSA-N 293.319 0.904 0 40 CCAB CN(C)C(=O)C1CCN(C(=O)c2cnn(C)c2)CC1 126936022 HJNNXXPBHRGVRN-UHFFFAOYSA-N 264.329 0.361 0 40 CCAB CC(=O)N(C)C[C@H]1CCCN1C(=O)[C@@H](N)C(C)C 79417871 CJMADMQNGOKVKJ-NEPJUHHUSA-N 255.362 0.439 0 40 CCAB O=C1N[C@@H](C(F)(F)F)CC[C@H]1C(=O)N1CCCO1 186349585 HPNBNJQVNRZCFX-RNFRBKRXSA-N 266.219 0.607 0 40 CCAB OCCCn1cc(I)cn1 70678230 XNFNCEUBHOFFMK-UHFFFAOYSA-N 252.055 0.870 0 40 CCAB CCN1Cc2nc(N3CCC(O)CC3)ncc2C1=O 72265486 LAAUQGORRILVHE-UHFFFAOYSA-N 262.313 0.413 0 40 CCAB N=C(N)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 49468277 SLLUDXLHSGXMRK-UHFFFAOYSA-N 297.380 0.576 0 40 CCAB COC(=O)[C@H]1CC(=O)N(c2ccc(OC)c(N)c2)C1 45952990 NACCMWIVWPEEQU-QMMMGPOBSA-N 264.281 0.803 0 40 CCAB CC(C)NC(=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc21 40288140 ZFYMBTVPNGZVFI-LLVKDONJSA-N 275.308 0.345 0 40 CCAB O=C(Cn1ccc(=O)c2ccccc21)N1CCOCC1 49375628 XPBIMHMSVDFQMJ-UHFFFAOYSA-N 272.304 0.860 0 40 CCAB Cn1cc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cn1 96184481 AMVFTCNRPNHQDU-NEPJUHHUSA-N 284.385 0.028 0 40 CCAB CN(C)[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12 96185759 IILVSQCFYVHRCA-UTUOFQBUSA-N 266.320 0.914 0 40 CCAB CN(C)C(=O)[C@@H]1CCNC[C@@H]1NC(=O)OC(C)(C)C 96510343 SVPZAFDSPURKHQ-ZJUUUORDSA-N 271.361 0.577 0 40 CCAB Cc1cc(CN2CC[C@H]3OCC(=O)N[C@H]3C2)no1 257328434 XFPSVGLNUUDYLN-WDEREUQCSA-N 251.286 0.072 0 40 CCAB CCS(=O)(=O)N1CCO[C@H](c2nc(C)cc(O)n2)C1 257277144 NWPRUFKWUZLVIF-VIFPVBQESA-N 287.341 0.214 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)NCc1cccs1 298135237 JYJCUFFVNLJBKK-NSHDSACASA-N 295.408 0.965 0 40 CCAB COCCNC(=O)c1nn(CC(F)(F)F)cc1N 685936373 UFEUIXSSBYNRKU-UHFFFAOYSA-N 266.223 0.404 0 40 CCAB CCCc1n[nH]c([C@H]2CN([C@@H]3CCN(C)C3=O)CCO2)n1 78893250 LGDWJYFTCWSCQM-GHMZBOCLSA-N 293.371 0.361 0 40 CCAB Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C 895879 HLRUKOJSWOKCPP-RFQIPJPRSA-N 278.308 0.265 0 40 CCAB O=S1(=O)C[C@@H](Nc2ccccc2)[C@@H](S(=O)(=O)O)C1 5589790 TZHVBXIWVWXRGA-ZJUUUORDSA-N 291.350 0.152 0 40 CCAB COC(=O)Cc1ccc(NC(=S)NCCO)cc1 13598619 HQIZEJVMEWHQLQ-UHFFFAOYSA-N 268.338 0.681 0 40 CCAB CC(=O)OC1=CN(C)S(=O)(=O)[C@H]2C=CS[C@@H]12 19894209 UUTGXUIZRQYJTD-IUCAKERBSA-N 261.324 0.664 0 40 CCAB Cc1cncc(N2CCN(c3cc(N(C)C)ncn3)CC2)n1 1889078528 RBSWGFORRDGBNV-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB CN(Cc1cnn(C)c1)c1ncnc2c1cnn2C 22011277 JKZYQCQYOFKFPZ-UHFFFAOYSA-N 257.301 0.733 0 40 CCAB O=C(NCCn1nccn1)c1cc(=O)c2ccccc2o1 238851825 JLSWGQQNYGRQCD-UHFFFAOYSA-N 284.275 0.815 0 40 CCAB CC1(C)C[C@@H]1C(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 1775972347 YCBCXAXGRRTIIK-IJLUTSLNSA-N 252.358 0.700 0 40 CCAB CCc1ncnc(N2CCC(C(N)=O)CC2)c1F 270489469 CLJBFTKUUSMTGL-UHFFFAOYSA-N 252.293 0.880 0 40 CCAB COC(=O)c1ccc(NC(=O)C2CN(C(C)=O)C2)cc1 70811550 UJBXJLRGEYQOBN-UHFFFAOYSA-N 276.292 0.890 0 40 CCAB COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(CC(C)C)C(=O)[C@H]13)O2 2485822 OMGBOXKFVDXULF-YAMSLAJTSA-N 265.309 0.597 0 40 CCAB biogenic CN(CCN)S(=O)(=O)c1ccc2c(c1)OCCO2 20183003 AIXWQNQIJABQLY-UHFFFAOYSA-N 272.326 0.037 0 40 CCAB Cc1noc(C(=O)N[C@H](CO)Cc2ccccc2)n1 20733121 FQMIXZHERORXKO-NSHDSACASA-N 261.281 0.711 0 40 CCAB C[C@H]1CN2C(=O)[C@@]1(c1ccccc1)C(=O)NC2=S 6481403 ACMNNIWXLNGAFV-SDBXPKJASA-N 260.318 0.817 0 40 CCAB CNC(=O)c1nn(C)cc1NC(=O)c1ccn(C(F)F)n1 2800419 VEGJARJHOLMPJF-UHFFFAOYSA-N 298.253 0.624 0 40 CCAB O=C(NCCCO)C(=O)Nc1ccc(Cl)cc1F 9993219 ONUFIAYWZVUAGR-UHFFFAOYSA-N 274.679 0.916 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)C[C@H]3CCCO3)CCO2)n1 76044759 LJTNYSUNNYGLIT-GHMZBOCLSA-N 280.328 0.582 0 40 CCAB CCOC(=O)C1=C(NN)N[C@@H](C(=O)c2ccccc2)C1=N 100983695 SITCXSJRURQRRG-LLVKDONJSA-N 288.307 0.099 0 40 CCAB O=C1CN(c2ccc(NC(=O)c3ccco3)cn2)CCN1 27270999 DMHDPZKLJRKDMF-UHFFFAOYSA-N 286.291 0.863 0 40 CCAB CCCCNC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 57426452 CHGOKLKKWSAWQK-UHFFFAOYSA-N 295.364 0.678 0 40 CCAB C[C@H]1OCC[C@@H]1[S@@](=O)CC(=O)N1CCCCC1 179105159 RETPAQJCPWPQKY-RLFDGXBXSA-N 259.371 0.925 0 40 CCAB C[C@@H](O)CN1CCC(CNCCN2CCCC2=O)CC1 69569165 GQTIMYBIKRDLGO-CYBMUJFWSA-N 283.416 0.291 0 40 CCAB COc1cc(C(=O)O)cc(OC)c1OCC(N)=O 4218735 KRKRRTKSQZEMLZ-UHFFFAOYSA-N 255.226 0.266 0 40 CCAB CC(C)NC(=O)CNC(=O)C(=O)Nc1ccnc(Cl)c1 13722243 ZWYXWUCHTFQEFZ-UHFFFAOYSA-N 298.730 0.314 0 40 CCAB CC(C)CNC(=O)CN1C(=O)C2(CCCC2)N=C1O 5341740 ORGAEUJAAWRJSR-UHFFFAOYSA-N 267.329 0.828 0 40 CCAB CCOC(=O)CCN(C[P@@H](=O)O)C(=O)OCC 4524608 ROTJRYCPMYUBSD-UHFFFAOYSA-N 267.218 0.823 0 40 CCAB CCN(CC)CC(=O)N1CCN(C(=O)C=C(C)C)CC1 69900122 OQHLSJMVEDSXSC-UHFFFAOYSA-N 281.400 0.965 0 40 CCAB Cc1ccc(S(N)(=O)=O)c(C)c1N(C)S(C)(=O)=O 5554083 IKPLEGOKXZFXQH-UHFFFAOYSA-N 292.382 0.347 0 40 CCAB O=C(Cn1nnn(-c2cccs2)c1=O)c1ccc[nH]1 8726462 MRWWYDQVJLUPHP-UHFFFAOYSA-N 275.293 0.702 0 40 CCAB COCCCN(Cc1ccccn1)S(=O)(=O)N(C)C 5967956 LASHEXYOEOEGMU-UHFFFAOYSA-N 287.385 0.727 0 40 CCAB O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1ccccc1 18271062 WNLCZMSNBRFHCX-UHFFFAOYSA-N 289.291 0.818 0 40 CCAB O=C1CN(C(=O)[C@H]2C[C@@H]2c2ccccc2F)CCN1 71794571 JQYCSAWVPBZHGD-MNOVXSKESA-N 262.284 0.888 0 40 CCAB O=C(CN1CCCS(=O)(=O)CC1)Nc1ccccc1 71893651 JRNOYVTXVQJYJI-UHFFFAOYSA-N 282.365 0.746 0 40 CCAB Cc1cc(C)n(CC(=O)NCCCn2cccn2)n1 28573333 WPOFHUZURVLBAS-UHFFFAOYSA-N 261.329 0.903 0 40 CCAB CNC(=O)Cn1cnc(NC(=O)/C=C/c2ccco2)n1 72296981 AIPZQLYGQMLALA-SNAWJCMRSA-N 275.268 0.269 0 40 CCAB CCN1C[C@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O 72234831 GDFOIQHKBXZBRX-NEPJUHHUSA-N 291.355 0.310 0 40 CCAB Cc1cccc(CC(=O)N2CCn3c(n[nH]c3=O)C2)c1 97141333 QFEGDFFXVNCTPN-UHFFFAOYSA-N 272.308 0.465 0 40 CCAB NC(=O)[C@@H]1CC[C@H](CNC(=O)CCc2ccc(F)cc2)O1 95414180 HKUVHWLIJHZIDK-OLZOCXBDSA-N 294.326 0.907 0 40 CCAB COCCCC(=O)N1CCO[C@@H](c2cnn(C)c2)C1 75107462 XTXVOQSBUJBNMK-GFCCVEGCSA-N 267.329 0.747 0 40 CCAB Cc1cc(NC(=O)NCc2cnc(N(C)C)n2C)n(C)n1 75139356 PEWMUHVIJLSNDQ-UHFFFAOYSA-N 291.359 0.850 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@H]2C(=O)N=c1cc[nH]cc1 409375901 QOQCRGFVLWAJEO-ZHPDPMBESA-N 274.276 0.486 0 40 CCAB O=C1C[C@@H]2CC[C@H](CN1)N2CC(=O)N1CCCCCC1 72373434 BALAHRUXLHTRHV-QWHCGFSZSA-N 279.384 0.742 0 40 CCAB C[C@H](N)C(=O)N1CCC[C@H]1CNC(=O)OC(C)(C)C 79409457 GHBGBXLKTXKEGT-UWVGGRQHSA-N 271.361 0.849 0 40 CCAB CCC[C@@H](C(=O)O)N(C(=O)CC)[C@H]1CCS(=O)(=O)C1 217351770 OMRSJZCPVGYULS-UWVGGRQHSA-N 291.369 0.665 0 40 CCAB CCOC(=O)[C@H]1CCCN(C[C@H](O)Cn2cccn2)C1 44974427 WGBARWOESWCSHJ-STQMWFEESA-N 281.356 0.519 0 40 CCAB O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1ccoc1 225802022 FQERBVATHMDNNF-UHFFFAOYSA-N 286.247 0.948 0 40 CCAB CN1C[C@H](C(=O)N[C@H]2CCCc3c2cnn3C)CC1=O 47491170 AOYYPXHGNWWWNR-KOLCDFICSA-N 276.340 0.392 0 40 CCAB Cc1ccnc(N(C)C[C@@H](O)CN2CCN(C)CC2)c1 195575291 RSVSCEUVMOSUQD-CQSZACIVSA-N 278.400 0.435 0 40 CCAB O=C(O)c1cc(=O)n(-c2ccc(Cl)cc2)c(=O)[nH]1 144769398 WLAJRXULBOSABL-UHFFFAOYSA-N 266.640 0.877 0 40 CCAB Cc1ncsc1CN1CC[C@H]2C(=O)NCCO[C@H]2C1 96107070 WGNNGECWELCDOO-MNOVXSKESA-N 281.381 0.788 0 40 CCAB C[C@H](NS(=O)(=O)N(C)C)[C@H](O)c1c(F)cccc1F 96483562 RKUWSZHWGNQQQX-CPCISQLKSA-N 294.323 0.783 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)CC3CCCC3)CC[C@@H]12 96107072 CYTKNMMJNYROMK-OLZOCXBDSA-N 280.368 0.930 0 40 CCAB CCNC(=O)[C@@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 96510346 NOBAGEUEQWTVSL-NXEZZACHSA-N 271.361 0.625 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CN(Cc3ccoc3)C[C@H](C1)O2 96252599 SALKVDJTBZFREO-TXEJJXNPSA-N 286.353 0.124 0 40 CCAB O=S(=O)(Cc1ccccc1C(F)(F)F)C[C@@H](O)CO 96452950 KCODLFALNOIJSJ-VIFPVBQESA-N 298.282 0.973 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](N)c1cccc(C)c1 96525271 CJUHIMJDKXFBQB-VXGBXAGGSA-N 257.355 0.790 0 40 CCAB COCC(=O)N1CC[C@]2(CCCN(c3ncccn3)C2)C1 96158281 JPYLINXFRNKGDM-OAHLLOKOSA-N 290.367 0.942 0 40 CCAB COC[C@H]1CCOC12CN(C(=O)c1cnn(C)c1)C2 248166292 ZZWKSZKFCGALJI-LLVKDONJSA-N 265.313 0.298 0 40 CCAB O=C(c1ccsc1)N1CC[C@@](O)(CN2CCOCC2)C1 257239900 HRHGMJPBGCWYOM-CQSZACIVSA-N 296.392 0.657 0 40 CCAB O=C1OCCN1c1cncc(CC2CCNCC2)n1 257341704 ZLMHGFWIZYCVGL-UHFFFAOYSA-N 262.313 0.975 0 40 CCAB CNC(=O)[C@H]1CNCCN1C(=O)CCc1ccc(F)cc1 257248152 JCJICVCCAZGEBH-CYBMUJFWSA-N 293.342 0.305 0 40 CCAB CCCn1cc(C(=O)N2CC[C@@](F)(C(=O)O)C2)cn1 262734967 FGRPYOMNAFLOJM-LBPRGKRZSA-N 269.276 0.932 0 40 CCAB C[C@@H](NC(=O)C[C@@H]1NC(=O)NC1=O)c1ccccc1 42811904 GDNRYPIBGYPLCS-SCZZXKLOSA-N 261.281 0.462 0 40 CCAB C[C@@H](NC(=O)C[C@H]1NC(=O)NC1=O)c1ccccc1 42811896 GDNRYPIBGYPLCS-PSASIEDQSA-N 261.281 0.462 0 40 CCAB COc1ccccc1[C@H](CNS(C)(=O)=O)OC 96384832 SVMVAIALAANPHC-NSHDSACASA-N 259.327 0.932 0 40 CCAB Cn1cnc2c1C[C@@H](CO)N(C(=O)C1=CCCC1)C2 585094802 NKZVBNKYTPDHJG-NSHDSACASA-N 261.325 0.776 0 40 CCAB Cn1cnc(C(=O)N2CCc3ncnc(C4CC4)c3CC2)n1 585110536 WDNLWPCNVXZGCH-UHFFFAOYSA-N 298.350 0.724 0 40 CCAB C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1cn[nH]c1 58406928 BMCZNUPFTCILKG-SNVBAGLBSA-N 281.337 0.986 0 40 CCAB CN(C)c1cccc(OC[C@@H](O)CN2CCOCC2)c1 95974910 BAOQLNIUDFFSHW-AWEZNQCLSA-N 280.368 0.825 0 40 CCAB CC(C)CN(CC(N)=O)C(=O)[C@@H]1CCC[C@H](C(=O)O)C1 108656679 QRHACLIJNQXTPW-MNOVXSKESA-N 284.356 0.847 0 40 CCAB CCOCC(=O)N1CC[C@@H](Oc2cncc(OC)n2)C1 225392390 RXNHSESJJPYMIN-SNVBAGLBSA-N 281.312 0.501 0 40 CCAB CC(C)(C)CC(=O)N1CCC(N2C(=O)CNC2=O)CC1 245174044 YHVIVKYSIUVTKS-UHFFFAOYSA-N 281.356 0.965 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)COc1cc(C)ccc1F 1548448174 RPHSSGUDBMJMQG-WCQYABFASA-N 282.315 0.616 0 40 CCAB CC[C@@H]1CN[C@H](CO)[C@@H]1CN1CCC[C@@H]1COC 1772594777 TWUFZRFZTVEMAW-AAVRWANBSA-N 256.390 0.704 0 40 CCAB O=C(O)[C@H]1Cc2nc[nH]c2[C@@H](c2ccc3c(c2)OCO3)N1 5067416 PIUONSSETPGSLY-BXKDBHETSA-N 287.275 0.827 0 40 CCAB CCn1cc(CN(C)C(=O)c2nn(C)cc2C(=O)O)cn1 12358021 CUPHNFJEJGSKGV-UHFFFAOYSA-N 291.311 0.607 0 40 CCAB CC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCCN2)n1 19760301 NCGSTWPLSQHXEU-LBPRGKRZSA-N 277.372 0.945 0 40 CCAB CS(=O)(=O)N1CCC[C@H](Oc2cnccn2)C1 225476961 WUOARWZIJJIJPJ-VIFPVBQESA-N 257.315 0.279 0 40 CCAB CCN1CCN(CC(=O)Nc2ccc(F)cc2)C(=O)C1=O 4326285 BEJPIBFWWVDQNP-UHFFFAOYSA-N 293.298 0.455 0 40 CCAB CC(C)NC(=O)CN1CCn2c(nnc2C(F)(F)F)C1 150977352 BAMLCYWTNQNGAR-UHFFFAOYSA-N 291.277 0.637 0 40 CCAB Cc1nn(CC(=O)N2CCCNCC2)c(C)c1Cl 50200634 MFJBMJRFIWNLKQ-UHFFFAOYSA-N 270.764 0.975 0 40 CCAB CN1CCN(C(=O)c2ccc(=O)[nH]n2)[C@H](c2ccccc2)C1 40473085 GOKQRCDNTDRYDT-AWEZNQCLSA-N 298.346 0.899 0 40 CCAB CC(C)/N=c1\ccccn1C(=O)CN1CSCC1=O 101903696 UPIHOJRQQYGKCB-SDNWHVSQSA-N 279.365 0.970 0 40 CCAB O=C(NC1=NCCS1)[C@@H]1CCCN(c2cnccn2)C1 29794939 JNSWWULPAYJAEO-SNVBAGLBSA-N 291.380 0.912 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)[C@@H](C)n1cccn1 60532162 HOAWRRCKIOAQKS-VXGBXAGGSA-N 266.345 0.281 0 40 CCAB Cc1ccc(CS(=O)(=O)N2CC[C@@H]3NC(=O)C[C@H]32)cc1 107799837 SBZUPGQACWNHHH-QWHCGFSZSA-N 294.376 0.788 0 40 CCAB COCCCNC(=O)c1nc(-c2ccccn2)no1 12391774 YGIZZKALUJVQCS-UHFFFAOYSA-N 262.269 0.898 0 40 CCAB CN(C)S(=O)(=O)c1ccc2[nH]c(CO)nc2c1 12480660 WYMPQKYRTZUHPS-UHFFFAOYSA-N 255.299 0.306 0 40 CCAB O=C(Cn1cnnn1)N1CCCC[C@H]1c1nccs1 75613140 IUXBSEOXDMXOLF-VIFPVBQESA-N 278.341 0.883 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccc(C)nc2)[C@@H]2CCO[C@H]12 108527797 QSVXJFVYYRYJOA-YNEHKIRRSA-N 289.335 0.366 0 40 CCAB COC(=O)[C@@H](NC(=O)CCNC(=O)C1CCCC1)C1CC1 76091515 UPQPRNLNTMSEKM-ZDUSSCGKSA-N 296.367 0.751 0 40 CCAB O=C1NC(=O)[C@H](CC(=O)N(Cc2ccco2)C2CC2)N1 44710578 KXDKXCFQAHYTKG-JTQLQIEISA-N 277.280 0.369 0 40 CCAB CC(=O)c1cc(F)ccc1OCC(=O)N1CCNC1=O 12620512 PNISDHWLEKNDNL-UHFFFAOYSA-N 280.255 0.959 0 40 CCAB CCN(C[C@H]1COc2ccccc2O1)S(N)(=O)=O 44907558 LCGUNVTXYNUUIZ-VIFPVBQESA-N 272.326 0.352 0 40 CCAB CS(=O)(=O)NCCCNC(=O)N1CCc2ccccc21 48287126 GEAVZHNBBDEFLY-UHFFFAOYSA-N 297.380 0.698 0 40 CCAB O=C(CNC(=O)c1ccco1)NC1=NCCS1 8944277 WYSJTBAJDODIMC-UHFFFAOYSA-N 253.283 0.228 0 40 CCAB Cc1ccc2c(NC(=O)C(=O)N3CCOCC3)n[nH]c2n1 13721002 RAADUYIKICKJAE-UHFFFAOYSA-N 289.295 0.064 0 40 CCAB Cc1nn(C)c(C)c1CNC(=O)C(=O)Nc1cccnc1 13727136 GTQIOBGEIBLZMS-UHFFFAOYSA-N 287.323 0.687 0 40 CCAB NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)c1ccccn1 7098819 FKQBVXKNKCKMML-NSHDSACASA-N 291.307 0.105 0 40 CCAB CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)C1(C(F)(F)F)CC1 67603901 QVCFRJIMYWZFEX-RQJHMYQMSA-N 279.262 0.003 0 40 CCAB CNC(=O)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1 71894544 AUFAQWUSJXUVSO-QMMMGPOBSA-N 260.301 0.315 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)NCCN1CCOCC1 70040102 HKVDJFCIZVKMLR-CYBMUJFWSA-N 284.404 0.102 0 40 CCAB C[C@H](C(N)=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1 69326929 FZOQYMFRDVXCTQ-SECBINFHSA-N 297.305 0.596 0 40 CCAB COc1ccccc1C(=O)N[C@@H]1CCC(=O)NC1=O 82260930 TUSFLMOPPKOJFD-SECBINFHSA-N 262.265 0.230 0 40 CCAB Cc1ccc([C@@H](CNC2=NCCN2)N2CCOCC2)o1 69777703 ZWVSXPIPFMTXBD-GFCCVEGCSA-N 278.356 0.510 0 40 CCAB C[C@@H]1Cc2ccccc2N1C(=O)c1cn(C)c(=O)n(C)c1=O 96746932 VHPOIKZBCFPWJK-SNVBAGLBSA-N 299.330 0.675 0 40 CCAB CC[C@@H](C)CS(=O)(=O)NCCN1CCN(C)CC1 97166139 HBLLNNPCBIHRDM-GFCCVEGCSA-N 277.434 0.199 0 40 CCAB Cn1ncnc1NC(=O)N[C@H]1CCO[C@H](C2CC2)C1 97142558 LXWFMOJLHQFEDR-UWVGGRQHSA-N 265.317 0.894 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCO[C@H](c2nccs2)C1 97203882 HSJDEQQLSHOHOC-YUMQZZPRSA-N 284.341 0.100 0 40 CCAB O=C1CN(C(=O)c2cc[nH]c(=O)c2)[C@@H]2CCCC[C@H]2N1 98020279 YNYSMAAWNMMTBO-GHMZBOCLSA-N 275.308 0.258 0 40 CCAB COC(=O)Cn1c(C(=O)OC)cc2c1ccn2C 5000620 XATHDRFTLRPYRL-UHFFFAOYSA-N 250.254 0.939 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(CO)C(=O)O 218436079 DRAIUXQFGIFPKE-JBLDHEPKSA-N 288.296 0.399 0 40 CCAB CNC(=O)[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 72368506 NHVYAGHEHGQJNN-SECBINFHSA-N 250.302 0.018 0 40 CCAB COCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1 72237962 AYWDJGAEJUZNGU-KBPBESRZSA-N 292.335 0.348 0 40 CCAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1nc(CC(N)=O)cs1 71285850 QTNRKRVWUXYMBA-JGVFFNPUSA-N 297.336 0.466 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2Nc1ccccc1 217419906 YOPZKCJVLLCNBF-VHSXEESVSA-N 283.378 0.369 0 40 CCAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)nc1 72225627 NGKDXFQTBCWMMX-UHFFFAOYSA-N 263.297 0.537 0 40 CCAB CN(C)CCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccco1 72238378 YTTZYLGTQHIELA-ZDUSSCGKSA-N 293.367 0.839 0 40 CCAB C[C@H](CN(C)c1ncncc1Br)c1nnn[nH]1 195567217 LIVBITBBGOZXQU-ZCFIWIBFSA-N 298.148 0.992 0 40 CCAB CCc1nn(C)cc1CN1CCS(=O)(=O)C[C@H]1C 97230909 ZJVXCKCIEIUGJE-SNVBAGLBSA-N 271.386 0.601 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(F)cc1 96525229 KLDVCIRPTLFFQT-GHMZBOCLSA-N 261.318 0.621 0 40 CCAB CCn1cc2c(n1)CN(C(=O)COC)C[C@H]2COC 96045199 UWNQNOSUXBNRDC-JTQLQIEISA-N 267.329 0.622 0 40 CCAB Cc1n[nH]c(C[C@@H]2OC[C@H]3CN(C(=O)C4CC4)CC[C@@H]23)n1 96220581 XIDKOXCXQYHCDQ-UPJWGTAASA-N 290.367 0.929 0 40 CCAB COCc1nc(N(C)C)ncc1C(=O)Nc1ccn(C)n1 96182456 XEXATEBSVBOXPS-UHFFFAOYSA-N 290.327 0.675 0 40 CCAB COC[C@@](C)(NC(=O)[C@H]1CCC(=O)N1)c1ccccc1 96456603 GEQCZXXOWGWZJU-IUODEOHRSA-N 276.336 0.943 0 40 CCAB CCN1CCC[C@](O)(CN2C[C@H](C)O[C@@H](C)C2)C1 253388867 MUSALSZMBZNHGT-MELADBBJSA-N 256.390 0.942 0 40 CCAB CN(C(=O)c1cnccn1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257282598 OUKYHPHLMKOWEC-MGPQQGTHSA-N 290.367 0.536 0 40 CCAB CC(C)(C)CC(=O)NC[C@]1(OCCO)CCOC1 617714481 JEZLHRNYIAYPDS-CYBMUJFWSA-N 259.346 0.707 0 40 CCAB CC(=O)N1CCC[C@]1(CO)CC(=O)NCc1ccccn1 585281134 TYTLQTYQEOKPRM-OAHLLOKOSA-N 291.351 0.461 0 40 CCAB CCCCNC(=O)[C@H](C)N1CCC(c2nnc(N)o2)CC1 585141474 WMJIYYJMIDIKHL-JTQLQIEISA-N 295.387 1.136 0 40 CCAB O=C(Nc1nnn[nH]1)c1ccc(NC(=O)C2CC2)cc1 69369685 HMOOYKXSIDZHPS-UHFFFAOYSA-N 272.268 0.801 0 40 CCAB CC(=O)c1cn(CCOC(C)(C)C)c(=O)n(C)c1=O 95990886 AKZUEQKDCWCMBZ-UHFFFAOYSA-N 268.313 0.565 0 40 CCAB Cc1nccn1CCCN1C(=O)NC(C)(C)C1=O 95350385 QSCKCDYSLFOSLV-UHFFFAOYSA-N 250.302 0.912 0 40 CCAB CN(C)CCCOC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5352067 ZXTZPJCZVKWSPZ-ROHXPCBUSA-N 267.325 0.679 0 40 CCAB CC[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 5368541 VMUKAGNDJHKTFP-SVSWQMSJSA-N 251.282 0.881 0 40 CCAB Cc1nn(CCC(N)=O)c(=O)c2cc3sccc3n12 12115251 DGIULBJREWRJRJ-UHFFFAOYSA-N 276.321 0.895 0 40 CCAB Cc1nn(CC(=O)N[C@H](C)Cn2cncn2)c(C)c1C 19556554 IMZAGBAJDAGJKP-SECBINFHSA-N 276.344 0.605 0 40 CCAB CCCCNC(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O 30343075 PTSRTWMVYNZWKS-CQSZACIVSA-N 293.323 0.963 0 40 CCAB C[C@@H](O)CNC(=O)c1ccc(OC2CCOCC2)nc1 240068165 SLKBHAPUWRYEPK-SNVBAGLBSA-N 280.324 0.750 0 40 CCAB CC[C@@H]1[C@H](C(=O)O)CCN1S(=O)(=O)c1cnc[nH]1 583254461 JYJIEFORUNBBRY-HTQZYQBOSA-N 273.314 0.284 0 40 CCAB COc1cc2c(cc1OC)-c1cc(=O)[nH]c(=O)n1CC2 4063533 HLTDPZGESWXQLF-UHFFFAOYSA-N 274.276 0.777 0 40 CCAB biogenic CCC(=O)NCCNC(=O)NC(=O)c1ccccc1 10490710 VHFSIZNJUYHSHS-UHFFFAOYSA-N 263.297 0.652 0 40 CCAB O=C(Cn1ccccc1=O)Nc1nnc(C(F)(F)F)[nH]1 40493742 XSEXRHZUMQTZMQ-UHFFFAOYSA-N 287.201 0.624 0 40 CCAB COc1cc(C)ccc1OCc1cc(=O)n(C)c(=O)n1C 40479293 MXAORVBVVAHPBE-UHFFFAOYSA-N 290.319 0.980 0 40 CCAB Cc1cccc(-c2noc(CN(C)CC(N)=O)n2)c1 40554932 BTRNUZAEQXFHCV-UHFFFAOYSA-N 260.297 0.962 0 40 CCAB COC(=O)/C=C(/Nc1ccccc1OCCO)C(N)=O 20746164 RUXKGUGCRIFZHF-CSKARUKUSA-N 280.280 0.012 0 40 CCAB Cc1nc2ccccc2n1CCNC(=O)[C@@H]1C[C@H](O)CN1 40828718 VTOMPDDKERYYJC-AAEUAGOBSA-N 288.351 0.184 0 40 CCAB CCn1cc(N)c(C(=O)NCCCn2cccn2)n1 2537408 CNRVWSFQZFCADO-UHFFFAOYSA-N 262.317 0.502 0 40 CCAB O=S(=O)(c1ccc(F)c(F)c1)N1CC[C@@H](CO)C1 51886200 ZMKRLQNCXOWWOF-MRVPVSSYSA-N 277.292 0.968 0 40 CCAB COc1ccc(OCC(=O)Nc2nnn(C)n2)cc1 527706 LDGUQVZITISZDH-UHFFFAOYSA-N 263.257 0.236 0 40 CCAB CC(=O)OC[C@H]1CN2C[C@]1(c1ccccc1)C(=O)NC2=O 1563809 MDPLXPKSWGWVRB-IUODEOHRSA-N 288.303 0.669 0 40 CCAB C[C@H](O)CNc1c(NCc2ccco2)c(=O)c1=O 102341177 MPFFWLKBUPYJIC-ZETCQYMHSA-N 250.254 0.280 0 40 CCAB Nc1no[n+]([O-])c1C(=O)Nc1cccc(Cl)c1 4694666 FNBDSFMNBRMFLJ-UHFFFAOYSA-N 254.633 0.796 0 40 CCAB COc1ccc([C@@H]2C=C(C(=O)O)Nc3nnnn32)cc1 4942702 JGJDZINETHIDTQ-JTQLQIEISA-N 273.252 0.665 0 40 CCAB Nc1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl 2634629 KBMUYGMLYLMKGS-UHFFFAOYSA-N 298.726 0.938 0 40 CCAB COc1cccc(C(=O)NC(=S)Nc2nnn(C)n2)c1 530059 BZKYLINADYBOTH-UHFFFAOYSA-N 292.324 0.346 0 40 CCAB COc1ccc(O[C@@H](C)C(=O)NCC(=O)O)cc1 33435382 QTVGMVDNLLJWCT-QMMMGPOBSA-N 253.254 0.663 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 100184698 NCCNODYUTCPTTK-XRRVDJEJSA-N 285.255 0.858 0 40 CCAB CN(C)CCn1c(S)nc2ccc(O)cc2c1=O 23624019 PUAQJPAYBCZEPN-UHFFFAOYSA-N 265.338 0.952 0 40 CCAB O=C(NCc1ccncc1)NC[C@H]1CN2CCC[C@H]2CO1 106905446 HWNAHFUFOCURPG-KBPBESRZSA-N 290.367 0.744 0 40 CCAB CN1C[C@H](C(=O)NC[C@@H](c2ccco2)N(C)C)CC1=O 47426842 NWFHCFSIDBBAMN-MNOVXSKESA-N 279.340 0.477 0 40 CCAB COc1ccc(CC(=O)N2CCN(CCO)CC2)cc1F 35116045 PWSKZWZNZBVPLP-UHFFFAOYSA-N 296.342 0.513 0 40 CCAB CNC(=O)[C@@H](C)CN(C)[C@H](C)C(=O)NCC(F)(F)F 108124019 BBEAQNFQBMDESV-JGVFFNPUSA-N 283.294 0.367 0 40 CCAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](N)[C@@H]1N 22861178 AIOJNMKYPYMIQY-ARFNZGECSA-N 280.324 0.127 0 40 CCAB COc1ccc(CN(C)C(=O)[C@@H]2C[C@@H](O)CN2)cc1F 37758231 CVOVIJHSIZSKFG-PWSUYJOCSA-N 282.315 0.516 0 40 CCAB Cc1nnc(NC(=O)N[C@@H]2CCCNC2=O)s1 58440581 ZIYSCGUIFSAVIL-ZCFIWIBFSA-N 255.303 0.247 0 40 CCAB Cn1ncc(C(=O)N2CC[C@@H](C(=O)O)C2)c1-n1cccc1 62118574 ASSWEIVILKYOKX-SNVBAGLBSA-N 288.307 0.758 0 40 CCAB CNC(=O)CN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O 3359435 MLVLFVFPGAZSLO-HNNXBMFYSA-N 287.319 0.212 0 40 CCAB C[C@@H](SC(=S)N1CCCC1)C(=O)NC(N)=O 8245762 CAQNZTBSMZLSEJ-ZCFIWIBFSA-N 261.372 0.684 0 40 CCAB CCCCNC(=O)Cn1nnc2ccccc2c1=O 3617838 DJFDUTDXIXKQFM-UHFFFAOYSA-N 260.297 0.708 0 40 CCAB Cn1cnc2c1CCN(Cc1nnnn1-c1ccccc1)C2 69487815 KHIKHPWNCIKJSC-UHFFFAOYSA-N 295.350 0.954 0 40 CCAB C[C@H]1C[C@H]1C(=O)OCCCn1cnc2c(N)ncnc21 63544898 XDJFBRLYEWATRQ-DTWKUNHWSA-N 275.312 0.998 0 40 CCAB CC(C)(O)CN1CCN(C(=O)CCc2ccncc2)CC1 69840966 FDXZXAOSYYEISA-UHFFFAOYSA-N 291.395 0.929 0 40 CCAB Cn1ncc2c(N[C@@H]3CCCCNC3=O)ncnc21 49980349 DJUGXYUGEYRQMN-SECBINFHSA-N 260.301 0.444 0 40 CCAB O=C1NC(=O)/C(=C/c2ccccc2N2CCOCC2)N1 408917391 SPXBNSSYMGVMSV-LUAWRHEFSA-N 273.292 0.704 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)O)CC2)cc1 8550341 RFUTVXMTLMLEER-UHFFFAOYSA-N 298.364 0.386 0 40 CCAB in-vitro CC[C@](NC(=O)[C@H]1CCCOC1)(C(N)=O)C(C)C 96005966 JKWAVGICUOBMOQ-GXFFZTMASA-N 256.346 0.819 0 40 CCAB CCCN1CCC[C@@H]1C(=O)N1CCN(CC(C)(C)O)CC1 71881837 GULWMQXFBLIRBN-CQSZACIVSA-N 297.443 0.776 0 40 CCAB CCO[C@@H]1C[C@H]1C(=O)N1CCC2(CC1)OCCO2 71955373 IVCLHERCECPOOC-GHMZBOCLSA-N 255.314 0.777 0 40 CCAB O=C(Cn1cnc2ccsc2c1=O)N1CCNC1=O 9638583 AVXMVSIVLJHPIL-UHFFFAOYSA-N 278.293 0.010 0 40 CCAB CCCn1c(SCc2nnc(C)o2)n[nH]c1=O 9604894 QJGXDIURDADODO-UHFFFAOYSA-N 255.303 0.965 0 40 CCAB CC(=O)NCCNC(=O)CO[C@@H]1CCC[C@H](C)C1 84689655 PERVIHRQOINKEM-CMPLNLGQSA-N 256.346 0.834 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@H]3CCC[C@@H]3N)CC2)on1 85367537 XKDLAZYJQAHGLI-KBPBESRZSA-N 292.383 0.755 0 40 CCAB C[C@@H](CS(C)(=O)=O)NCCN1C[C@H](C)C[C@@H](C)C1 95984940 UHZFKLWWDNCKED-UPJWGTAASA-N 276.446 0.987 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(C(=O)c2cnc[nH]2)CC1 95950203 CJKVDWFCQUUFJA-GFCCVEGCSA-N 280.372 0.575 0 40 CCAB CC(C)(C(=O)NCCOCC(N)=O)c1ccccc1 89775522 AVPHEAWUROVMPX-UHFFFAOYSA-N 264.325 0.582 0 40 CCAB O=C(N[C@@H]1CN[C@H](CO)C1)OCc1ccccc1 39952190 NILUSIZGSVKKLJ-RYUDHWBXSA-N 250.298 0.636 0 40 CCAB COc1ccc([C@H]2[C@H](C(=O)O)[C@@H]2S(C)(=O)=O)cc1 218075900 RURCMSYKQOWKGP-GARJFASQSA-N 270.306 0.906 0 40 CCAB COc1ccc(OC)c([C@H]2CC3(C)NC(=O)C2C(=O)N3)c1 62001831 XKHDMYOBIWPKEE-CKQAKLJMSA-N 290.319 0.770 0 40 CCAB biogenic O=C1O[C@H]2C[C@@]1(O)C[C@H]1OC3(CCCCC3)O[C@@H]21 136282167 ISPULBJNBWNBEL-MIZYBKAJSA-N 254.282 0.881 0 40 CCAB CN1CCO[C@@](C)(C(=O)NCCCn2ccnc2)C1 72379336 IUCSVAICIHJGBE-CYBMUJFWSA-N 266.345 0.110 0 40 CCAB CC(C)CNC(=O)c1n[nH]c2c1CS(=O)(=O)CC2 41120944 MHRMXTZDAQJLHK-UHFFFAOYSA-N 271.342 0.266 0 40 CCAB O=C(CCOC1CCOCC1)N1CCOC[C@]12CCOC2 328699923 IJSPXKVZOULMPX-OAHLLOKOSA-N 299.367 0.590 0 40 CCAB COc1ccc([C@@H]2CC(=O)N=C3NNC(N)=C32)cc1 136203829 NSEIXKQDOUHTMH-VIFPVBQESA-N 258.281 0.386 0 40 CCAB Cc1ccnc(NCCOCCS(C)(=O)=O)c1 195539192 OVXJBGWRVYHOQW-UHFFFAOYSA-N 258.343 0.863 0 40 CCAB NC[C@@H]1CCN(c2ccc3c(c2)OCO3)S1(=O)=O 222543588 WRBLQOPTXAWWCM-VIFPVBQESA-N 270.310 0.283 0 40 CCAB O=S(=O)(CCn1cnnc1)c1ccc(F)cc1 193000124 KJKXXXZKBSJAGK-UHFFFAOYSA-N 255.274 0.891 0 40 CCAB COCC(=O)N1CCO[C@]2(CCC[C@H]2COC)C1 96051859 DNDXAASPKWTROY-WCQYABFASA-N 257.330 0.677 0 40 CCAB O=C(NCc1cccs1)NC[C@]1(O)CCOC1 178819180 OLSIICFDVROVMH-LLVKDONJSA-N 256.327 0.699 0 40 CCAB Cn1cc(CN2CCn3cc(Cn4cccn4)nc3C2)cn1 96197326 OSMRVSBQQLLFQY-UHFFFAOYSA-N 297.366 0.877 0 40 CCAB Cc1cc2nc(O)n(CC(=O)O)c(=O)c2n1CC1CC1 96515934 XZNPLKDAEKBTIH-UHFFFAOYSA-N 277.280 0.707 0 40 CCAB COCC(=O)N1CC[C@H](O)[C@@H]1Cc1ccncc1 96200736 MJYMISMYZMGWOL-RYUDHWBXSA-N 250.298 0.232 0 40 CCAB O=c1[nH]c2ccsc2c(=O)n1[C@H]1CCCNC1 96516022 OEADSYJLZWJNDY-ZETCQYMHSA-N 251.311 0.676 0 40 CCAB CCCCNC(=O)[C@@H]1CC(=O)N(c2cnn(C)c2)C1 96192268 YTKGALRCHPLMHW-SNVBAGLBSA-N 264.329 0.689 0 40 CCAB O=C(NCCO)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 95479897 BMSJFLQGUZAEGR-SECBINFHSA-N 288.307 0.024 0 40 CCAB COc1cccc(CCCn2nc(C(N)=O)ccc2=O)c1 96422221 UHXUOMVVTRCFBF-UHFFFAOYSA-N 287.319 0.984 0 40 CCAB Cn1ccc(C(=O)N2CC[C@@]3(CCN3c3ncccn3)C2)n1 96228701 ZVPOMBHKFQDLGT-OAHLLOKOSA-N 298.350 0.705 0 40 CCAB O[C@H]1COc2c(I)cnn2C1 256053127 QDCPJYXDYVRWNW-SCSAIBSYSA-N 266.038 0.241 0 40 CCAB CCOc1ccc([C@@H](N)c2n[nH]c(CO)n2)cc1OC 95534341 GANHGZVCSIJOAY-GFCCVEGCSA-N 278.312 0.752 0 40 CCAB O=C(COc1ccccc1)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257335113 YISKODOOUUCYAF-YRGRVCCFSA-N 265.309 0.456 0 40 CCAB O=C(C1CC(O)C1)N1C[C@@H]2COC[C@]2(COCC2CC2)C1 585109057 QRWNJGRQTLLTIE-YWIABWOTSA-N 295.379 0.659 0 40 CCAB COCn1ccc(C(=O)N2CCn3cccc3C2)n1 928958885 BAIAMCRPZKKBPZ-UHFFFAOYSA-N 260.297 0.945 0 40 CCAB Cc1cc2n(n1)C[C@H](CNCc1nncn1C)CN2 58313618 CBWQUPFIZBJKHG-SNVBAGLBSA-N 261.333 0.152 0 40 CCAB O=C([C@@H]1CCOC1)N1CCC[C@H](n2cncn2)C1 72272125 DCZJSLIJRHWERS-MNOVXSKESA-N 250.302 0.478 0 40 CCAB Cn1cc(CCNC(=O)N2CCC(O)CC2)cn1 89755680 GLWSSIPTZJJMGJ-UHFFFAOYSA-N 252.318 0.129 0 40 CCAB CN(CCOCCOCCO)C(=O)OC(C)(C)C 114705137 BDUVNSQZIIAUHB-UHFFFAOYSA-N 263.334 0.879 0 40 CCAB Nc1nn(CC(F)(F)F)cc1C(=O)N1CCOCC1 1548919139 HQUMSLDFUHSEIZ-UHFFFAOYSA-N 278.234 0.500 0 40 CCAB COc1cccc(-n2nnc3c(N)nc(N)nc32)c1 13285459 JAMCVWXBRGICRC-UHFFFAOYSA-N 257.257 0.384 0 40 CCAB CC1=C(C(N)=O)C(c2ccccn2)C(C(N)=O)=C(C)N1 19418601 AEURCCODICCPMO-UHFFFAOYSA-N 272.308 0.287 0 40 CCAB COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1[N+](=O)[O-] 8165935 JIMDEWPTXLQZJY-YWEYNIOJSA-N 290.235 0.705 0 40 CCAB Cn1cc(/C=c2/sc3n(c2=O)CCN=3)c2ccccc21 5372424 ISOCDAKEYQCCKK-MDWZMJQESA-N 283.356 0.864 0 40 CCAB Cc1cc(N2C[C@@H](CO)[C@@H](CO)C2)n2nccc2n1 1889077216 LRMLSMQXEVBDDZ-PHIMTYICSA-N 262.313 0.075 0 40 CCAB Cc1cc(N)nc(SCC(=O)N2CCO[C@H](C)C2)n1 22132840 USOKZMFMPNKODQ-SECBINFHSA-N 282.369 0.707 0 40 CCAB CN(C)S(=O)(=O)NCc1cc(-c2cccnc2)nn1C 244975059 HZYFVBPAXSYNNT-UHFFFAOYSA-N 295.368 0.378 0 40 CCAB CC(C)N1C[C@]2(COCC1=O)CN(CC1CC1)CCO2 2037981034 RGWIZYCEBKIKSX-HNNXBMFYSA-N 282.384 0.735 0 40 CCAB Cc1nn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c(=S)n1C 1424461 AYYZZHSYJJJJME-NBEYISGCSA-N 255.299 0.515 0 40 CCAB Cc1c(CN[C@@H]2CCc3onc(CO)c3C2)cnn1C 2055731607 JNPZLOHGAWRXKR-LLVKDONJSA-N 276.340 0.856 0 40 CCAB C[C@@H]1C[C@@H](C)CN(CCNC(=O)Cc2nonc2N)C1 19462560 ZJNZYUSBGRXQOL-NXEZZACHSA-N 281.360 0.288 0 40 CCAB COC(=O)CNC(=O)[C@H](C)Oc1ccc(F)cc1 30691993 IQMSUWIICJVJHP-QMMMGPOBSA-N 255.245 0.882 0 40 CCAB Cc1cc(O)c(-c2ccnc3nc(N)[nH]c(=O)c23)c(=O)o1 100242452 HYAAJUVEDLMDPM-UHFFFAOYSA-N 286.247 0.535 0 40 CCAB biogenic COC[C@H](C)NC(=O)Cn1cnc2ccc(C)cc2c1=O 40538868 XRLFQDARVYITCW-NSHDSACASA-N 289.335 0.856 0 40 CCAB O=C(O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1 245747 RLEDQUATDGICIA-JTQLQIEISA-N 299.304 0.623 0 40 CCAB Cc1cccc(C(=O)N[C@@H](C)C(=O)NCCN(C)C)c1 2668886 CTZJTSIJZFXSJT-LBPRGKRZSA-N 277.368 0.791 0 40 CCAB NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)c1ccco1 7197450 KTFHWBJZKADLTM-VIFPVBQESA-N 280.280 0.303 0 40 CCAB CC[C@@H](C)n1nccc1NC(=O)[C@H](C)N1CCNC(=O)C1 69420095 HSGLYIYGRJUBPM-MNOVXSKESA-N 293.371 0.613 0 40 CCAB Cc1cc(NC(=O)Cn2nnc3ccccc3c2=O)[nH]n1 47555281 ASYIGESVLRRMGR-UHFFFAOYSA-N 284.279 0.462 0 40 CCAB Cn1nc([C@H]2CCCN(S(C)(=O)=O)C2)cc1O 100710841 XYONQSBRILWLPN-QMMMGPOBSA-N 259.331 0.265 0 40 CCAB Cc1c(CCO)c(=O)n(C(C)(C)C)n1S(C)(=O)=O 1393745 PHZOFTCJFNNPAV-UHFFFAOYSA-N 276.358 0.056 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCOc2ccccc21 37744803 FJBNQCOMEALWCU-UHFFFAOYSA-N 265.294 0.997 0 40 CCAB NC(=O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1 25767611 DZZJTRQOBBDLTO-NSHDSACASA-N 268.338 0.466 0 40 CCAB CN(C)C(=O)N1CCN(C(=O)c2cccn2C)CC1 78697848 TXUJJCWZAAAKMQ-UHFFFAOYSA-N 264.329 0.465 0 40 CCAB Cc1ccc(C)c([C@@H](C)NCC(=O)N2CCNC(=O)C2)c1 57591389 DVQFHMOBRHLQRL-CYBMUJFWSA-N 289.379 0.912 0 40 CCAB O=C([C@H]1CSCN1)N(CCO)Cc1ccccc1 37809269 DDEHJHXTZPBFPX-GFCCVEGCSA-N 266.366 0.670 0 40 CCAB COc1ccc([C@H]2CCN(CC(=O)NC(N)=O)C2)cc1 58201130 FBFXEWPWRHZWPL-NSHDSACASA-N 277.324 0.679 0 40 CCAB Cc1cc(CN(C)C(=O)[C@@H]2CC(=O)N(C)C2)no1 44916608 ZVJONWHNIFNFNM-SECBINFHSA-N 251.286 0.420 0 40 CCAB CCN(C[C@@H](C)O)C(=O)Nc1cnn(CCOC)c1 58379420 MKQKKEQIBZZVAY-SNVBAGLBSA-N 270.333 0.764 0 40 CCAB Cc1cccc(C)c1NC(=O)CNS(=O)(=O)N(C)C 27976095 FZDRKMBMUXNDBR-UHFFFAOYSA-N 285.369 0.638 0 40 CCAB COc1c(CNC[C@@H]2CCS(=O)(=O)C2)c(C)nn1C 58421660 KVLSYMAIKNOUAU-JTQLQIEISA-N 287.385 0.261 0 40 CCAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CC1 3311068 BZNLCKWQIXJVQP-UHFFFAOYSA-N 262.265 0.424 0 40 CCAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)N1CCNC(=O)C1 28630372 CGQACOPPAUQVDJ-NOZJJQNGSA-N 276.292 0.173 0 40 CCAB CCOCCN1CCN(CC(=O)N2CCC2)C[C@@H]1CC 69817557 JNHZIXXHJMKTKZ-AWEZNQCLSA-N 283.416 0.651 0 40 CCAB O=C(O)C[C@H](N=c1nc[nH]c2ccccc12)C(=O)O 6045711 YZZVXFISNQRUSO-VIFPVBQESA-N 261.237 0.392 0 40 CCAB biogenic COCCN1C(=O)[C@H]2N=NN(c3ccccc3)[C@H]2C1=O 5016277 WPYOWUYMJTXVDR-WDEREUQCSA-N 274.280 0.626 0 40 CCAB COCCNC(=O)N1CCOC[C@H]1c1c(C)nn(C)c1C 95458678 PZDRDVRUAVROLQ-LBPRGKRZSA-N 296.371 0.766 0 40 CCAB CCCNC(=O)[C@@H](C)OC(=O)c1cc(OC)no1 95943775 CKVNFOXQJUEDNP-SSDOTTSWSA-N 256.258 0.755 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@@H]1C[C@H]1C(=O)O 37834828 GVBHSRIEXRVSFH-RKDXNWHRSA-N 252.270 0.971 0 40 CCAB CC(=O)Nc1nc2c(s1)CN(S(C)(=O)=O)CC2 77142024 GOSRSMXTJGBDAC-UHFFFAOYSA-N 275.355 0.419 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218402503 VAVKNMQOGSZKHT-RDBSUJKOSA-N 283.393 0.697 0 40 CCAB CC(=O)N1CC[C@H]1c1cc(NCC[S@@](C)=O)nc(C)n1 72387640 XFPXFBGCLNLNLM-YUNKPMOVSA-N 296.396 0.869 0 40 CCAB NC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1 76571558 UGXBLZXONGTCPE-UHFFFAOYSA-N 297.336 0.233 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2C(=O)NCc2cccc(F)c2)N1 96245715 GKPCBXLQGHEAKF-VXGBXAGGSA-N 277.299 0.998 0 40 CCAB CC(=O)N1CC[C@@H]2CN(C(=O)c3ccco3)CCO[C@@H]2C1 96249882 LVMACMNCPKOTFI-TZMCWYRMSA-N 292.335 0.989 0 40 CCAB COc1ccccc1[C@@H]1CN(CCO)CCN1C 248065106 VZAUDEDPWRTWOU-ZDUSSCGKSA-N 250.342 0.976 0 40 CCAB COC[C@H]1CCN(C)C2(C1)CN(C(=O)c1ccn(C)n1)C2 248132808 NSYGWLDVGHKPBK-LBPRGKRZSA-N 292.383 0.603 0 40 CCAB O=S(=O)(NC1CCN(CCCF)CC1)C1CC1 1850776207 NFRBWLGXXSQOTD-UHFFFAOYSA-N 264.366 0.892 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@H]1c1cnccn1 257219268 DGFDGJKCLVCBMY-LBPRGKRZSA-N 298.368 0.191 0 40 CCAB CN(C(=O)c1ccccn1)[C@@H]1CCCC[C@@H](O)[C@@H]1O 257324976 WQZMJCUSRBYJBR-JHJVBQTASA-N 264.325 0.818 0 40 CCAB CCOCCCNC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 58282470 ROZJDSSRKYJJCL-MFKMUULPSA-N 286.397 0.983 0 40 CCAB COc1nn(C)cc1C(=O)Nc1cnn([C@@H]2CCOC2)c1 96123128 HYTMGEGIJPHHAC-SNVBAGLBSA-N 291.311 0.839 0 40 CCAB Cn1ncnc1CN1Cc2ccccc2[C@@H](C(=O)O)C1 88580802 PALIVAAGMOGICN-LBPRGKRZSA-N 272.308 0.999 0 40 CCAB CSCCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 5328548 RNBITUPTTPEOLD-UYXSQOIJSA-N 260.311 0.771 0 40 CCAB CC(C)(C)NC(=O)CN1CCN(C(=O)[C@H]2CCCO2)CC1 15302765 MRTFDUPCLCFWIW-GFCCVEGCSA-N 297.399 0.224 0 40 CCAB COCCCNC(=O)NCc1nc(-c2cccn2C)no1 225767405 IFWKGWHDYHTXCQ-UHFFFAOYSA-N 293.327 0.911 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2nnc(C3CC3)s2)CCO1 1889073541 XKELGCLQKKYWPS-JTQLQIEISA-N 294.380 0.899 0 40 CCAB Cc1ccc(O)c(C(=O)N(C)CC(=O)N(C)C)c1 37250631 CBRIHWMWVIJGRI-UHFFFAOYSA-N 250.298 0.861 0 40 CCAB CN1CC[C@H]2CN(C(=O)CCc3cncnc3)C[C@H]2C1=O 1565543426 ACNBBXQOKVGTEE-QWHCGFSZSA-N 288.351 0.346 0 40 CCAB COCc1cnc2n1CCN(C(=O)[C@H]1CCOC1)[C@H]2C 1565552539 ZBBRCMVLEOAZCU-QWRGUYRKSA-N 279.340 0.969 0 40 CCAB O=C(c1ccncc1F)N1CC(Nc2ccncn2)C1 618256214 OQWVEUPLWKOOLZ-UHFFFAOYSA-N 273.271 0.947 0 40 CCAB NCCC(=O)N1CCN(C(=O)CCc2ccccc2)CC1 19677478 MKOHZCCNUJLEDF-UHFFFAOYSA-N 289.379 0.639 0 40 CCAB N[C@@](CCP(=O)(O)O)(Cc1ccccc1)C(=O)O 20112460 ISDPXZKXSZVIEF-NSHDSACASA-N 273.225 0.579 0 40 CCAB biogenic Cc1nnc(SCc2cc(=O)n3ncnc3[nH]2)s1 100894225 ZWCFBVRMHDOLSY-UHFFFAOYSA-N 280.338 0.870 0 40 CCAB Cc1ccc(S(=O)(=O)C[C@@H](O)CN2CCCC2=O)cc1 74870 RNNIWFNKQRKRJA-LBPRGKRZSA-N 297.376 0.752 0 40 CCAB Cc1[nH]ccc1C(=O)N[C@@H]1CC(=O)N(C(C)C)C1=O 101505266 BODXGTFMEPPEFN-SNVBAGLBSA-N 263.297 0.589 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1c1ccccc1 341455 JLJMDTWFIVXJPV-UHFFFAOYSA-N 297.318 0.965 0 40 CCAB O=C(COCC(=O)NCc1ccco1)NCc1ccco1 3142454 HMIFDBJNBXQCPW-UHFFFAOYSA-N 292.291 0.822 0 40 CCAB C[C@H](C(=O)N(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382468 BQJXSXGXWAWTIJ-IIRVCBMXSA-N 276.336 0.660 0 40 CCAB O=c1[nH]c(CN2CCOCC2)nc2ccsc12 21822496 KUNOTAGXSUAZFB-UHFFFAOYSA-N 251.311 0.817 0 40 CCAB O=S(=O)(NCCOCCO)c1c(F)cccc1F 52925468 HHVZXBQIFUTLTR-UHFFFAOYSA-N 281.280 0.252 0 40 CCAB CO[C@@H]1CCCN(C(=O)CCN2C(=O)CCC2=O)C1 76246880 DFPBRAXDYDBULI-SNVBAGLBSA-N 268.313 0.163 0 40 CCAB NCCn1cc(C(=O)N(Cc2nccs2)C2CC2)nn1 77406257 MKWMSPLYTKVAAD-UHFFFAOYSA-N 292.368 0.498 0 40 CCAB CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1 1554291 CYYQMAWUIRPCNW-UHFFFAOYSA-N 272.316 0.869 0 40 CCAB in-man CNS(=O)(=O)c1cc(NC(=O)[C@@H]2CCCN2)ccc1C 35053876 HINCSNCWNWWGQB-NSHDSACASA-N 297.380 0.594 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3C2)CCO1 43701090 XAVKTWHJDUAPTJ-AAEUAGOBSA-N 291.303 0.550 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Oc1cc(OC)ccc1C(N)=O 12750358 OCJJOPAYHYWVAZ-ZETCQYMHSA-N 295.295 0.017 0 40 CCAB CC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 3430285 JBXPNBGNHIUFLT-UHFFFAOYSA-N 272.312 0.331 0 40 CCAB CCN1C(=O)/C(=C\N(C)C)S[C@@H]1Nn1cnnc1 38193088 WHTMYUJZGDJECI-VHODGJRUSA-N 268.346 0.104 0 40 CCAB CN(C)C[C@H]1CN(C[C@H](O)COCc2ccco2)CCO1 69817649 DUVPWERGIYREQO-ZFWWWQNUSA-N 298.383 0.420 0 40 CCAB CC(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 5225886 BQNHIUFRNDICQV-KOLCDFICSA-N 258.233 0.520 0 40 CCAB O=C(CN1C2=NCCN2c2ccccc21)N1CCOCC1 6816906 UKSUBUUNZKWSKV-UHFFFAOYSA-N 286.335 0.541 0 40 CCAB CCCn1c(N)c(-c2csc(N)n2)c(=O)n(C)c1=O 7321467 XSBMODWMXUKIQW-UHFFFAOYSA-N 281.341 0.245 0 40 CCAB CCOCCN1C[C@@H](N2CCN(C(C)=O)CC2)[C@H](C)C1 78895959 IRXACTSQYVDPOE-UKRRQHHQSA-N 283.416 0.507 0 40 CCAB COCCc1noc(CN2CC(n3cc(C)cn3)C2)n1 72253893 KAPHWQHWKYVDHB-UHFFFAOYSA-N 277.328 0.820 0 40 CCAB CCO[C@H](C)C(=O)N1CCN(C[C@@H](O)CC)CC1 71881031 XWEFAFOMZHHLQD-NEPJUHHUSA-N 258.362 0.327 0 40 CCAB COC(COCCNC(=O)[C@@H]1OCC[C@@H]1C)OC 97105632 KJKUEKVKUQKCEQ-GXSJLCMTSA-N 261.318 0.163 0 40 CCAB CCOC(=O)N1CCN(C(=O)[C@H](C(C)C)N(C)C)CC1 79092708 GCRSGKPYEPYSIY-LBPRGKRZSA-N 285.388 0.873 0 40 CCAB C[C@H]1Cc2cc(C(=O)OCCO)ccc2N1S(C)(=O)=O 84718085 VAGVXJVQVJJZPG-VIFPVBQESA-N 299.348 0.546 0 40 CCAB Cc1cc([C@@H]2CCCN2C(=O)C[C@H]2NC(=O)NC2=O)on1 97915050 LEWOCWFINPYGMT-BDAKNGLRSA-N 292.295 0.245 0 40 CCAB O=S(=O)(NCc1ncc[nH]1)c1ccc2c(c1)OCCO2 74828106 AUHYRSRGONGTGC-UHFFFAOYSA-N 295.320 0.659 0 40 CCAB Cc1nnc2n1CCN(CC(=O)Nc1ccncc1)C2 89740906 GAWOIGANLQKCGD-UHFFFAOYSA-N 272.312 0.436 0 40 CCAB COc1cccc(C(=O)NCCN2CCN(C)CC2)c1 22933350 GPEVRIBKTWZRPG-UHFFFAOYSA-N 277.368 0.672 0 40 CCAB O=C(N[C@@H]1CC(=O)N(C2CC2)C1)c1ccc2c(c1)OCO2 74889694 VDXKLAHKUBHFRT-SNVBAGLBSA-N 288.303 0.908 0 40 CCAB CCOC(=O)[C@]1(N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O 218248099 UBFDHNFSAITZBH-DYEKYZERSA-N 297.376 0.766 0 40 CCAB Cc1nc(Nc2ccccn2)cc(C2CN(C(=O)CN)C2)n1 72382997 GRRNXBODHYPGHR-UHFFFAOYSA-N 298.350 0.808 0 40 CCAB Cc1cc(C)n(CCNc2ncnc3c2NC(=O)CN3)n1 41121452 KITKPVLDWFURQG-UHFFFAOYSA-N 287.327 0.766 0 40 CCAB CCOC(=O)[C@@H]1CN(c2ccc(Cl)cc2)C(=O)C(=O)N1 225794657 AVRFUOUYKUGLBM-JTQLQIEISA-N 296.710 0.735 0 40 CCAB Cc1nn(-c2ccccn2)c(C)c1CCNS(C)(=O)=O 225583359 MEOIIDQLQXMSEI-UHFFFAOYSA-N 294.380 0.976 0 40 CCAB CCC[C@@H]1CN(C(=O)[C@H](C)N)CCN1CCOC 195554968 CCLRZWXFQFMPBR-NWDGAFQWSA-N 257.378 0.293 0 40 CCAB CCOc1ccccc1C(=O)NC[C@@]1(O)CCOC1 178900021 OOGCCTQAWYZPDR-AWEZNQCLSA-N 265.309 0.967 0 40 CCAB O=C1C[C@H]2[C@@H](CCN2S(=O)(=O)Cc2ccccc2)N1 96090685 COBQPTUZQUVLEJ-NEPJUHHUSA-N 280.349 0.479 0 40 CCAB CC(=O)N1[C@H]2CCN(C(N)=O)C[C@H]2C[C@@H]1Cn1cccn1 96185714 MNUYGFYONBTNKG-UPJWGTAASA-N 291.355 0.273 0 40 CCAB O=C(O)CN1C[C@H]2CCN(c3cccnc3)C(=O)[C@@H]2C1 96082136 VMJHEYJIRCOGNJ-ZYHUDNBSSA-N 275.308 0.451 0 40 CCAB CS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]2CC=CCC2)C1 96408559 FZFGLRJNIQOHNV-MNOVXSKESA-N 272.370 0.493 0 40 CCAB COCC(=O)N1CCc2ncnc(OC)c2CC1 96058750 UYFBVXLBTOIUGC-UHFFFAOYSA-N 251.286 0.059 0 40 CCAB O=C(Nc1snnc1C(=O)O)c1ccncc1 96319551 GNXLKACZYPJJLP-UHFFFAOYSA-N 250.239 0.884 0 40 CCAB CN1C[C@H]2CCN(C(=O)C3CCC3)CC[C@H]2S1(=O)=O 96145590 HKVBRQNCVUBKTL-VXGBXAGGSA-N 286.397 0.669 0 40 CCAB CC(=O)N1CCO[C@@H]2CCN(Cc3nccn3C)CC[C@@H]21 96082295 MKEJJHCZKRUGQL-UONOGXRCSA-N 292.383 0.632 0 40 CCAB O=C(COCC[C@H]1CCOC2(CNC2)C1)N1CCCC1 247751820 WRWAPDVWYXGUDK-ZDUSSCGKSA-N 282.384 0.784 0 40 CCAB Cc1nccc([C@@H]2CN(C(=O)c3cccnn3)CCO2)n1 257208799 BNQARMGYROZEPZ-ZDUSSCGKSA-N 285.307 0.789 0 40 CCAB Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O 257308810 TYESMPQBVKNEBA-CKYFFXLPSA-N 271.338 0.158 0 40 CCAB COCC(=O)NCc1ccnc([C@@H]2CCCOC2)n1 257266487 MDFMPXHHOADKKX-SNVBAGLBSA-N 265.313 0.633 0 40 CCAB Cn1nc2c(c1CN1C[C@H]3C(=O)NC(=O)[C@H]3C1)CCCC2 639246915 OULNHODOTJSPPZ-PHIMTYICSA-N 288.351 0.003 0 40 CCAB COCCN1[C@@H](C)CN(Cc2nncn2C)C[C@H]1C 96483715 CMPNLTRAMWYJJQ-TXEJJXNPSA-N 267.377 0.356 0 40 CCAB CN(C)C(=O)CN1CCC(O)(c2cccnc2)CC1 19581220 AHOULGBJWINUJG-UHFFFAOYSA-N 263.341 0.453 0 40 CCAB COCC(=O)N1CCC[C@@H](Oc2nccnc2N(C)C)C1 225503221 OKARPIQTGCSVGL-LLVKDONJSA-N 294.355 0.559 0 40 CCAB COc1ccc(CNC(=O)[C@H](C)NC(C)=O)cc1 6847221 OBSCJVRTXDHYQN-VIFPVBQESA-N 250.298 0.836 0 40 CCAB CC(C)(C)NC(=O)[C@@H]1CCN(c2ccnc(C(N)=O)c2)C1 1888854572 BXXWSIYJPXKMPV-SNVBAGLBSA-N 290.367 0.922 0 40 CCAB NC(=O)c1ccc(CN2C(=O)[C@H]3CCCN3C2=O)cc1 10699231 GOTJGYKHCYBLIR-LLVKDONJSA-N 273.292 0.712 0 40 CCAB O=C1COc2ccccc2CCCCO[C@H]2CNC[C@@H]2N1 2037980884 LNZSLMXVNMEGCM-ZFWWWQNUSA-N 290.363 0.875 0 40 CCAB COc1ccc(Cn2c(O)ncc(C(=O)O)c2=O)cc1 2086894004 FRLSJJKSWRUCHU-UHFFFAOYSA-N 276.248 0.704 0 40 CCAB O=C(C1CCC1)N1CC(CN2C(=O)CCC2=O)C1 618256506 SRMVTOIPILULHQ-UHFFFAOYSA-N 250.298 0.394 0 40 CCAB c1coc(CN2CCN(Cc3nnnn3C3CC3)CC2)c1 40494061 JQVXSBCMDJODDR-UHFFFAOYSA-N 288.355 0.919 0 40 CCAB COc1ccc(/C=c2/sc3ncnn3c2=O)cc1OC 208341 GPPBCMUMBQILRL-IZZDOVSWSA-N 289.316 0.716 0 40 CCAB CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC 40164 LKOOPRDGMIMNKX-UHFFFAOYSA-N 254.315 0.555 0 40 CCAB CCCC[C@@H](N)C(=O)N[C@@H](CCSC)C(N)=O 1579631 PFGYKBINIQIUDT-BDAKNGLRSA-N 261.391 0.227 0 40 CCAB O=c1nc(N2CCO[C@H](c3ccccc3)C2)cn[nH]1 41194213 DSHKCKCILGXTNU-NSHDSACASA-N 258.281 0.743 0 40 CCAB Cc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1 3901799 SXPJWROCUJCVRW-UHFFFAOYSA-N 285.263 0.201 0 40 CCAB O=C(NC[C@@H]1CCOC1)c1ccc(N2CCOCC2)nc1 41370044 CHIATVSHCAJSSA-LBPRGKRZSA-N 291.351 0.685 0 40 CCAB Cc1cccc(C)c1NC(=O)CCc1nnc(N)n1N 8655344 RPPPPDHIJFRSGB-UHFFFAOYSA-N 274.328 0.762 0 40 CCAB CN(C)C(=O)[C@H]1CN(Cc2ccncc2)[C@@H]2CCO[C@H]12 108528436 ZHNJCOPTYRHFGV-BFHYXJOUSA-N 275.352 0.759 0 40 CCAB COC(=O)Cn1nnn(-c2ccccc2Cl)c1=O 29950346 KOJIHRCCKAGTTG-UHFFFAOYSA-N 268.660 0.255 0 40 CCAB Cc1cc(NC(=O)N2CCO[C@@H](C(N)=O)C2)ccc1F 78402623 YGJWRAUMCXHZGU-LLVKDONJSA-N 281.287 0.852 0 40 CCAB Cc1ccc(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)n1C 9750410 PHUBUYHNVGYHBR-VIFPVBQESA-N 279.296 0.431 0 40 CCAB COC(=O)c1cnn(CC(=O)NC2CCCC2)c1 12395988 PBCWFFWNLCIHAE-UHFFFAOYSA-N 251.286 0.729 0 40 CCAB C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccn1 47595152 FOBVYXGXRJBLNR-VHSXEESVSA-N 283.353 0.629 0 40 CCAB COc1ccc(OCCCNC(=O)Cn2cnnn2)cc1 57002019 NUDXTUBFVYVNQE-UHFFFAOYSA-N 291.311 0.267 0 40 CCAB C[C@H](SC(=S)N1CCCC1)C(=O)NC(N)=O 8245760 CAQNZTBSMZLSEJ-LURJTMIESA-N 261.372 0.684 0 40 CCAB CCC(=O)NN1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(N)=O)C3 101023463 LLXLJGZCQKJUGZ-WBMYTEFPSA-N 265.357 0.794 0 40 CCAB O=C(NCCN1CCCCCC1=O)c1cnccn1 36391850 YWRYUPUTHWSFFU-UHFFFAOYSA-N 262.313 0.609 0 40 CCAB CS(=O)(=O)c1ccc(-c2cnnc(N)n2)cc1 36722159 UUINYHCZXYMAEI-UHFFFAOYSA-N 250.283 0.524 0 40 CCAB C[C@H](CN1CCCCC1)NC(=O)Cn1ccccc1=O 48309163 KAUPMSRJOISJPG-CYBMUJFWSA-N 277.368 0.839 0 40 CCAB CCONC(=O)Cc1nn(C)c(=O)c2ccccc12 49346617 LQPSPZXAVSKSCX-UHFFFAOYSA-N 261.281 0.544 0 40 CCAB O=S1(=O)C[C@@H](NCCC2=CCCCC2)[C@@H](O)C1 13692730 DDEUBSYFGWSEHO-NEPJUHHUSA-N 259.371 0.624 0 40 CCAB O=C(O)CN1C(=O)N[C@@](c2cccs2)(C2CC2)C1=O 49728537 ZPORFYRJWJKXNX-GFCCVEGCSA-N 280.305 0.990 0 40 CCAB O=S1(=O)C[C@@H](NCCc2cccs2)[C@@H](O)C1 13719153 AMVCUCKWSHWMRJ-ZJUUUORDSA-N 261.368 0.038 0 40 CCAB CCNC(=O)CN1CCO[C@@H](c2nc(C)cs2)C1 65476525 PVYAOWGSBDJINE-SNVBAGLBSA-N 269.370 0.961 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)c1ccc(=O)n(C)n1)C2 65462472 VEVXHSJNTCQGJW-SNVBAGLBSA-N 287.323 0.030 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(C(=O)[C@@H]2CCOC2)CC1 69771709 HPZXEUFHBWKESC-OLZOCXBDSA-N 284.400 0.574 0 40 CCAB C[C@@H](NC(=O)CN1CCc2sccc2C1)C(N)=O 65612183 NDVBPCCUVSPDDK-MRVPVSSYSA-N 267.354 0.096 0 40 CCAB Cc1ccc(S(=O)(=O)NCC(=O)N(C)C)cc1 5553976 HOXFSNMVJBAWJT-UHFFFAOYSA-N 256.327 0.362 0 40 CCAB NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 7304812 MMODXRRMRQGNIH-NSHDSACASA-N 286.328 0.854 0 40 CCAB O=C(CCn1c(=O)oc2ccccc21)O[C@@H]1CCOC1=O 7619998 GLQFHGSVDBLIHV-LLVKDONJSA-N 291.259 0.843 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)Cc2ccc(F)cc2)CCO1 96006321 WRDJYGAFRHVWQM-GFCCVEGCSA-N 280.299 0.342 0 40 CCAB C[C@H](NC(=O)COC[C@@H]1CCCO1)C(=O)N1CCCCC1 71888530 KQYGWQBNWUEMQD-STQMWFEESA-N 298.383 0.699 0 40 CCAB Cn1c(CN2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C 71824630 DSQQEZQDNUVLMV-UHFFFAOYSA-N 291.355 0.336 0 40 CCAB C[C@H](Cn1cccn1)N[C@H](C)C(=O)NC[C@@H]1CCCO1 72267743 DGOIHVVPGDBIPA-UPJWGTAASA-N 280.372 0.545 0 40 CCAB Cc1nnc2n1C[C@@H](NC(=O)c1cnccn1)CC2 97198138 AQUIXEFIXHEJSA-VIFPVBQESA-N 258.285 0.121 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1CCc1nnc2n1CCC2 95434983 WPIQUDGQOCFSOL-UHFFFAOYSA-N 297.318 0.470 0 40 CCAB CCOc1ccc(CC(=O)N2CCOC[C@@H]2C(=O)O)cc1 88374823 QDVOCRKJUJYCTD-CYBMUJFWSA-N 293.319 0.940 0 40 CCAB CN1CCO[C@H](C(=O)N(C)Cc2cccc(O)c2)C1 85508364 VGVHKKSQRKRGTI-ZDUSSCGKSA-N 264.325 0.681 0 40 CCAB Cc1nc(CN2CCN(C[C@H](O)COC(C)C)CC2)no1 89718362 NNHOAKSTCZYBIM-ZDUSSCGKSA-N 298.387 0.282 0 40 CCAB C[C@@H](NC(=O)NC[C@@H]1CCOC1)c1nncn1C 89913964 FYMKYVJMLIIDAE-BDAKNGLRSA-N 253.306 0.212 0 40 CCAB C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)C[C@@H]2CCOC2)CC1=O 89922148 NBJRRORSGUUIDF-KXNHARMFSA-N 266.341 0.539 0 40 CCAB O=C(c1n[nH]cc1Cl)N1CCN2CCC[C@@H]2C1 28226535 UAINFNRHCPWTQF-MRVPVSSYSA-N 254.721 0.983 0 40 CCAB COC(=O)CN1CCO[C@@H](COc2cccc(OC)c2)C1 217491338 MKFYZFMMPMZNKK-CQSZACIVSA-N 295.335 0.948 0 40 CCAB NCC(=O)NC[C@H]1CCCN(Cc2ccccc2)C1 79404116 MVJJMNYHHRPZDE-CQSZACIVSA-N 261.369 0.974 0 40 CCAB CNc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1 218760535 GGQDPNBTXXLOKR-SNVBAGLBSA-N 276.300 0.027 0 40 CCAB CNC(=O)C1CCN(c2nc3nc[nH]c(=O)c3s2)CC1 40478777 VTURSEYMDCRFQB-UHFFFAOYSA-N 293.352 0.342 0 40 CCAB O=C(C[C@H]1N[C@@H]2CCCC[C@H]2NC1=O)NC1CC1 95117668 NJUAPHDAYSTOMW-GMTAPVOTSA-N 251.330 0.054 0 40 CCAB CCS(=O)(=O)N1CCC[C@@]2(CCC(=O)N2)CC1 96047482 BIANGOHAMOISMQ-LLVKDONJSA-N 260.359 0.471 0 40 CCAB C[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F 95620258 ARYFGXHPYBPFCG-BQBZGAKWSA-N 289.275 0.257 0 40 CCAB COCCNC(=O)[C@H]1CCCN(c2ccc(OC)nn2)C1 96231383 SRJUIHUEVQZSLX-NSHDSACASA-N 294.355 0.464 0 40 CCAB COc1cc(N2CC[C@@H]3O[C@H](C(=O)N(C)C)C[C@@H]32)ncn1 96186560 RWNICRJODKMRFB-DCAQKATOSA-N 292.339 0.310 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@@H](O)C2CCCCC2)c1 96025812 GELLMRGVHQUVTM-LLVKDONJSA-N 287.385 0.640 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CN)cc1 242687708 URMSPROJNFYYJP-AGIUHOORSA-N 268.382 0.416 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CCCN(C(N)=O)C1 42501094 IMWBCQFSJYIPBO-WDEREUQCSA-N 279.344 0.179 0 40 CCAB CNC(=O)c1cccc(C2CCN(S(C)(=O)=O)CC2)n1 257296098 RBFMIMLLAIOHJZ-UHFFFAOYSA-N 297.380 0.580 0 40 CCAB Cc1cc(N)cc([C@@H]2CN(C(=O)c3ccnnc3)CCO2)n1 257289668 PZRMVNMIPPTXAP-AWEZNQCLSA-N 299.334 0.976 0 40 CCAB C[C@@]1(C(=O)N2CC[C@](F)(C(=O)O)C2)CCCOC1 263507890 BOEWKSMXBBQEHR-VXGBXAGGSA-N 259.277 0.828 0 40 CCAB Cc1noc(C)c1CN1C[C@]2(COCCN(C)C2)CC1=O 585104824 USOFTPRRHMBTIN-HNNXBMFYSA-N 293.367 0.972 0 40 CCAB COCCNC(=O)CN1CCN(c2ccc(C)cc2)C1=O 49026100 VBTNXHUWUWEEHE-UHFFFAOYSA-N 291.351 1.000 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CC[C@@H]2CCCCO2)CCO1 69385979 QRFCZPLDUXLOAS-WDEREUQCSA-N 271.313 0.648 0 40 CCAB COC[C@](C)(O)CNC(=O)C(=O)Nc1cccc(F)c1 70643959 IXEYCEGBXJHPEK-CYBMUJFWSA-N 284.287 0.278 0 40 CCAB COC(=O)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O 238359959 DWTZTQMVTSEJHK-QMMMGPOBSA-N 285.296 0.555 0 40 CCAB CCOC(=O)C1=NN[C@@H](C(=O)O)[C@H]1c1ccccc1 5004955 PQENGSJJJJZTBF-NXEZZACHSA-N 262.265 0.746 0 40 CCAB N[C@@H](CCCCNCC(=O)c1ccco1)C(=O)O 2564746 YQHPCDPFXQXCMV-VIFPVBQESA-N 254.286 0.634 0 40 CCAB endogenous,in-man COC(=O)c1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 8091590 AIMIBACDRGBPPM-JXMROGBWSA-N 260.249 0.996 0 40 CCAB COC(=O)[C@]1(NC(=O)OC(C)(C)C)[C@H]2CCNC[C@H]21 250595172 QCKSRRFRMHGJEZ-RWEMILLDSA-N 270.329 0.662 0 40 CCAB COC[C@@H](C)Nc1c(C)cnc2c1c(=O)n(C)c(=O)n2C 22767656 GCMPPDFXJNISHK-SECBINFHSA-N 292.339 0.387 0 40 CCAB COCCCNc1c(C)cnc2c1c(=O)n(C)c(=O)n2C 22767647 SZCUHSJCXQLOGR-UHFFFAOYSA-N 292.339 0.389 0 40 CCAB CN1C(=O)[C@H]2CN(c3ncnc4ncccc34)C[C@@H]2C1=O 1888843266 RJHFWXZHDYMJJS-UWVGGRQHSA-N 283.291 0.076 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cc[nH]n2)C1 36813792 MVSXHXGGRVJYBT-SECBINFHSA-N 251.286 0.825 0 40 CCAB Cn1nccc1C(=O)Nc1cccc2c1C(=O)NC2=O 13655861 QMTVDJQEWCNJMO-UHFFFAOYSA-N 270.248 0.556 0 40 CCAB O=C(O)C1CCN(C(=O)Cn2nnc3ccccc32)CC1 50107453 PYCDOOQFJDRSFB-UHFFFAOYSA-N 288.307 0.755 0 40 CCAB C[C@]12CCC(=O)N1[C@H](C(=O)NCc1cc[nH]n1)CS2 40437876 BDNHLIGADYDNGY-CABZTGNLSA-N 280.353 0.480 0 40 CCAB CCc1nnsc1C(=O)NCCN1C[C@H](C)O[C@H](C)C1 40489484 UTZJHZGMWYTDAM-AOOOYVTPSA-N 298.412 0.940 0 40 CCAB Cn1ncc2c(N3CCCC3)nc(N3CCOCC3)nc21 20732229 QJNUZBYUWJSMNC-UHFFFAOYSA-N 288.355 0.800 0 40 CCAB O=C1O[C@]2(O)c3ccccc3C(=O)N2N2CCCC[C@H]12 1707684 SFECTOIPTKMXGH-BXUZGUMPSA-N 274.276 0.571 0 40 CCAB O=C(c1cc[nH]n1)N1CCC(Nc2cccnn2)CC1 75584912 LDFGGQYPYYBTDS-UHFFFAOYSA-N 272.312 0.916 0 40 CCAB CCn1c(=O)c2ccccc2n(CC(=O)NC(C)C)c1=O 4999904 YFCVANRBJLHRPB-UHFFFAOYSA-N 289.335 0.708 0 40 CCAB Cn1cc(C(=O)OCCOCCn2cccn2)cn1 75611680 CKNALXXYBHCWEB-UHFFFAOYSA-N 264.285 0.490 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@H]2O[C@H]1[C@H]1[C@@H]3CC[C@H](O3)[C@H]21 104044122 WTLDTKSKWKRNQO-HZTABANFSA-N 280.276 0.204 0 40 CCAB CCC(=O)NN1C[C@@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(N)=O)C3 101023466 LLXLJGZCQKJUGZ-IGJVIKARSA-N 265.357 0.794 0 40 CCAB O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc[nH]c1=O 8642547 YHOVOADEKFPQCK-QMMMGPOBSA-N 270.310 0.138 0 40 CCAB CS(=O)(=O)c1ccc(NC(=O)C2=COCCO2)cc1 44673002 RQQPCZLTOKBGCO-UHFFFAOYSA-N 283.305 0.917 0 40 CCAB COCCNC(=O)NCCNC(=O)OC(C)(C)C 58018011 YIVQMDGCYFLFBH-UHFFFAOYSA-N 261.322 0.457 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc[nH]n2)cc1 48017032 QPSRCOCUQNSKGU-UHFFFAOYSA-N 294.336 0.030 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@H]2CC=CCC2)C1 29193829 MVBKPZZUOWMORO-RYUDHWBXSA-N 286.397 0.883 0 40 CCAB Cc1ccc(-c2n[nH]cc2CN2CCO[C@@H](C(N)=O)C2)o1 92734964 SHCMWYFFQJZCMM-GFCCVEGCSA-N 290.323 0.664 0 40 CCAB CS(=O)(=O)NCCOC(=O)c1ccc(F)cc1 69808459 KPANYKSQAAWNBB-UHFFFAOYSA-N 261.274 0.532 0 40 CCAB CN(C)C[C@H]1CN(CCC(=O)NC2CCCC2)CCO1 70037159 XNHVNQHMBSDGDT-AWEZNQCLSA-N 283.416 0.698 0 40 CCAB CC(C)CN1C[C@H](C(=O)NCCN2CCOC2=O)CC1=O 65385460 BVSJCHSVPZTYJB-LLVKDONJSA-N 297.355 0.059 0 40 CCAB CCNC(=O)CN1CCO[C@H](c2nc(C)cs2)C1 65476524 PVYAOWGSBDJINE-JTQLQIEISA-N 269.370 0.961 0 40 CCAB C[C@H](NCCC(=O)N1CCOCC1)[C@H](C)n1cccn1 69920192 WWHPYIIWBHVEBL-STQMWFEESA-N 280.372 0.671 0 40 CCAB C[C@](O)(CNC(=O)c1ccc2c(c1)CCC2)C(=O)O 90276289 USGYFZPJCOIGQZ-AWEZNQCLSA-N 263.293 0.741 0 40 CCAB O=C(CN1CCC[C@@H](N2CCCC2)C1)NC[C@@H]1CCCO1 71952617 BIUBMAKKWXACDL-CABCVRRESA-N 295.427 0.842 0 40 CCAB O=C(CN1CCCCCC1=O)N[C@H]1CCc2nccn2C1 72278581 DQRRGZCYYSUPHW-LBPRGKRZSA-N 290.367 0.717 0 40 CCAB CN1CCCC[C@H]1C(=O)N[C@@H]1CCc2nccn2C1 72277915 VBCQVRBZLKUBHQ-NEPJUHHUSA-N 262.357 0.798 0 40 CCAB CC(=O)N(C)CC(=O)N[C@H](c1nc(C)no1)C(C)C 89718519 SJWYQRXKXGEMHA-NSHDSACASA-N 268.317 0.670 0 40 CCAB C[C@@H]1COCCN1C(=O)Cn1cnc2sccc2c1=O 33050200 ALGOBQZGEXQBLU-SECBINFHSA-N 293.348 0.705 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCC[C@@H](O)C1 75156891 WJJXWXCHTYLFPQ-NXEZZACHSA-N 274.342 0.873 0 40 CCAB O=C(/C=C1/SC[C@@H](C(=O)O)NC1=O)Nc1ccccc1 35775209 FPJADFLTIMWRCJ-CMWXKVOJSA-N 292.316 0.825 0 40 CCAB O=C1CCC[C@@H]2N=C(CN3CCNCC3)S[C@@H]12 36644199 MIFLNDNORWSCHY-JOYOIKCWSA-N 253.371 0.527 0 40 CCAB O=C(CN1C(=O)C(=O)N(C2CC2)C1=O)Nc1ccccc1 32689125 LYMQOVOREPXEEQ-UHFFFAOYSA-N 287.275 0.578 0 40 CCAB COc1ccc(S(=O)(=O)NC[C@@H](C)n2cncn2)cc1 72398030 AKAXVAVMYYGEQE-SNVBAGLBSA-N 296.352 0.826 0 40 CCAB CNC(=O)[C@]1(C)CN(c2ccnc(C)n2)CCO1 72379710 IRHWUQQLJOIGGX-LBPRGKRZSA-N 250.302 0.126 0 40 CCAB O[C@@]1(Cn2cccn2)CNCCN(Cc2cccnc2)C1 72343688 ZUGSKOSWTUSNMR-HNNXBMFYSA-N 287.367 0.115 0 40 CCAB CCOC(=O)[C@@]1(CN)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218010639 KTEVUIMHNZVWHN-DYEKYZERSA-N 297.376 0.705 0 40 CCAB CN(C(=O)CC1(N)CCC1)[C@H]1CCC[C@H]1S(C)(=O)=O 195543660 XBBXMZUWEXTNLR-WDEREUQCSA-N 288.413 0.682 0 40 CCAB Cc1cc(N2CCC(NC(=O)c3cnccn3)CC2)n[nH]1 225751737 BLCNVNRFNDHYHM-UHFFFAOYSA-N 286.339 0.907 0 40 CCAB CCOC(=O)C1(C(=O)OCC)CC[C@@H](O)CS1 225799977 NTPKKUXBLVXXDL-MRVPVSSYSA-N 262.327 0.739 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C(=O)N1Cc1ccccc1 229784859 ZXGNECSWSPLTJY-ZWUHOBOKSA-N 285.299 0.488 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccoc3)C[C@H]2N1C 96054205 VRSLAKWRNJMSDI-RWMBFGLXSA-N 263.341 0.530 0 40 CCAB CCN(CC)CC(=O)Nc1ccn(CCC(N)=O)n1 96410215 IVKGLOBUHGLLDN-UHFFFAOYSA-N 267.333 0.039 0 40 CCAB Cc1noc(C)c1C(=O)N1C[C@@H]2OCCN(C)[C@@H]2C1 96248677 ALYKJRXIPPEWKJ-MNOVXSKESA-N 265.313 0.446 0 40 CCAB O=C(C[C@H]1N[C@@H]2CCCC[C@@H]2NC1=O)NC1CC1 95117669 NJUAPHDAYSTOMW-OUAUKWLOSA-N 251.330 0.054 0 40 CCAB COCCN1CC2(CCN(C(C)=O)CC2)C[C@H]1COC 96208630 WSNYZPNAWAIRSC-AWEZNQCLSA-N 284.400 0.982 0 40 CCAB Cc1ncnc2c1CCN(C(=O)[C@H]1CCOC1)CC2 96090941 XUOGLHCNKMUBNH-NSHDSACASA-N 261.325 0.749 0 40 CCAB CCN(CC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1)C1CC1 97372723 JGQLGVPHLTVSHE-UHFFFAOYSA-N 288.351 0.957 0 40 CCAB C[C@@H]1CCCC[C@H]1Cn1c(=O)nc(N(C)C)n(N)c1=O 255187500 DXWJREUBDPNGAF-ZJUUUORDSA-N 281.360 0.011 0 40 CCAB CN(C)C(=O)C1(C)CCN(C(=O)c2cnccn2)CC1 257308751 TXYGIJMFUPXOMT-UHFFFAOYSA-N 276.340 0.807 0 40 CCAB Cc1noc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)n1 42595413 LSCAPCUGDHVCSM-LBPRGKRZSA-N 294.355 0.449 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cnco1 257297214 RGIXZEYAAJOFNI-SECBINFHSA-N 262.269 0.920 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@H]1O 257252322 JUJJQWJOCOCAAK-VXGBXAGGSA-N 252.289 0.573 0 40 CCAB O=C([C@H]1CCN(c2ncccn2)C1)N1CCC(O)CC1 257318310 VNIUBYMQLUPRAX-NSHDSACASA-N 276.340 0.286 0 40 CCAB FC(F)n1nccc1CNCCN1CCOCC1 256050714 GFKJIXRGDQWVCU-UHFFFAOYSA-N 260.288 0.700 0 40 CCAB CCCCc1nc(CN2C[C@@H]3NC(=O)CO[C@H]3C2)c[nH]1 257328727 XGWDAJWYXJKDHT-RYUDHWBXSA-N 278.356 0.452 0 40 CCAB C[C@H]1CN(C(=O)CCNC(N)=O)CCN(C2CCC2)C1 644826261 WIDWEHQJCKNFRQ-LLVKDONJSA-N 282.388 0.378 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2cc[nH]n2)nn1 585123817 ANQXYBQIBQEWLM-PRHODGIISA-N 289.295 0.468 0 40 CCAB O=C(c1ccccn1)N1Cc2ccnn2CC[C@@H]1CO 585096676 AACKPOUCZAGVAN-GFCCVEGCSA-N 272.308 0.685 0 40 CCAB CN(C)C(=O)c1nc(N2CCOCC2)ncc1Cl 48314016 ULYUSZURWNSYLX-UHFFFAOYSA-N 270.720 0.668 0 40 CCAB Cc1cccc(C(=O)NCCN2C(=O)CCC2=O)c1 72818936 YVZULSNTKFDGEM-UHFFFAOYSA-N 260.293 0.874 0 40 CCAB c1csc(N2CCN(c3nccn4cnnc34)CC2)n1 72289792 OFGJOTSDTFHTPI-UHFFFAOYSA-N 287.352 0.907 0 40 CCAB COc1cccc(C(=O)OCC(=O)NC(N)=O)c1 6450539 XIZSHGRRDCLEHG-UHFFFAOYSA-N 252.226 0.047 0 40 CCAB Cn1nnc2c(SCC(=O)N3CCCCC3)ncnc21 13531692 IFIMWBLRYQLWEN-UHFFFAOYSA-N 292.368 0.863 0 40 CCAB Nc1nc(Cl)c(N)c(N[C@H]2C=C[C@H](CO)C2)n1 34607329 RNURTQFRFNOOPJ-WDSKDSINSA-N 255.709 0.643 0 40 CCAB in-vitro O=C(O)CCn1c(=O)oc2cc(S(=O)(=O)O)ccc21 5046241 AJDZBNLDJRQBKB-UHFFFAOYSA-N 287.249 0.316 0 40 CCAB Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@H](CO)O1 1614295 FNLILOONPKMGST-PHDIDXHHSA-N 269.692 0.732 0 40 CCAB O=C1CC[C@@H](C(=O)N2CC[C@H](Oc3cnsn3)C2)CN1 618256162 DQBOENLGCXRNGA-BDAKNGLRSA-N 296.352 0.044 0 40 CCAB Cc1cc(C)n(-c2cc(N3CCNC(=O)C3)ncn2)n1 1888853946 DMWVDTCPAXBXKI-UHFFFAOYSA-N 272.312 0.215 0 40 CCAB CC(=O)N1CCCN(C(=O)[C@H](N)C2CCCCC2)CC1 95427776 ZGRAVFJZGOGPFW-CQSZACIVSA-N 281.400 0.975 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@@H]3C[C@H]32)cc1C(=O)O 366514370 JVSUMRUOGFWFNA-VXGBXAGGSA-N 297.332 0.855 0 40 CCAB CCOC(=O)CNC(=O)c1ccnc(O[C@H]2CCOC2)c1 252522840 BGXCAGVCWHHUCD-NSHDSACASA-N 294.307 0.542 0 40 CCAB O=C(Cn1ncccc1=O)NCc1ccc(C2CC2)nc1 1565523652 WMTJWIWHFZDPRW-UHFFFAOYSA-N 284.319 0.832 0 40 CCAB CCOC(=O)CSc1nc(=O)c2cn[nH]c2[nH]1 8569130 VXQQLBRDOINVMP-UHFFFAOYSA-N 254.271 0.301 0 40 CCAB CC(Nc1cccc(C(=O)O)c1)=C1C(=O)NC(=O)NC1=O 20503350 QQIWXIGLBBTLBE-UHFFFAOYSA-N 289.247 0.437 0 40 CCAB CC(=O)N1CCCN(C[C@@H](O)COC(C)C)CC1 70193419 MRSLBFVSHWCQAY-CYBMUJFWSA-N 258.362 0.327 0 40 CCAB CN1C(=O)[C@@H]2C=CC=C[C@@H]2N=C1SCC(N)=O 133769 UDAVWKPKVIIHEU-SFYZADRCSA-N 251.311 0.144 0 40 CCAB CC1(C)CC(N(CCO)CCO)CC(C)(C)N1O 1592893 KFZFOVVOLLKJHA-UHFFFAOYSA-N 260.378 0.684 0 40 CCAB O=C1NC(=O)c2cc(S(=O)(=O)O)cc3cccc1c23 3156899 QHQZOFOESUDNLD-UHFFFAOYSA-N 277.257 0.970 0 40 CCAB O=CN[C@@H](CSC(=O)c1ccccc1)C(=O)O 6514702 ZOTNEWSIPJZVQP-VIFPVBQESA-N 253.279 0.759 0 40 CCAB CCN1CC2(CCC1=O)CCN(S(C)(=O)=O)CC2 108531688 HMXNRSHVAOHVIP-UHFFFAOYSA-N 274.386 0.671 0 40 CCAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1ccc(=O)n(C)c1=O 32940507 KHFHGURPOJVNKC-LLVKDONJSA-N 299.330 0.525 0 40 CCAB CNC(=O)CNC(=O)c1cnn(-c2cccc(C)c2)c1C 25269183 JETPHKUZUVBSTQ-UHFFFAOYSA-N 286.335 0.965 0 40 CCAB O=C(CS(=O)(=O)c1ccccn1)NC[C@@H]1CCCO1 47620877 XYTCCORQVFALIS-JTQLQIEISA-N 284.337 0.151 0 40 CCAB C[C@H]1CN(Cc2cc(=O)n3ccccc3n2)C[C@H]1O 108153125 QXMZIUGDCFQYFD-CMPLNLGQSA-N 259.309 0.507 0 40 CCAB Cc1cc(CN(C)C(=O)N[C@H](C)CN2CCOCC2)no1 44969840 YRLUDBSMDQTKGJ-LLVKDONJSA-N 296.371 0.845 0 40 CCAB COC(=O)COC(=O)Cn1c(=O)oc2ccccc21 28104530 UQYUWTOPNZRBGT-UHFFFAOYSA-N 265.221 0.311 0 40 CCAB O=C(O)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cc1 36332576 RCJMOGRIKMOGJT-UHFFFAOYSA-N 297.332 0.692 0 40 CCAB O=C(O)[C@@H]1CCN(S(=O)(=O)c2cccnc2)C1 62119861 CUBNSDANWYAEOG-MRVPVSSYSA-N 256.283 0.177 0 40 CCAB COc1ncccc1NC(=O)NCCN1CCOCC1 48333477 NHBHZGPCHICQSO-UHFFFAOYSA-N 280.328 0.544 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NN 3885871 NCPKYXSUZHURRA-UHFFFAOYSA-N 288.398 0.405 0 40 CCAB O=C(O)[C@@H](Cc1ccccc1)N1CCS(=O)(=O)CC1 3883232 UDDLQGMQPCGTPD-GFCCVEGCSA-N 283.349 0.413 0 40 CCAB in-vitro COc1cccc(C(=O)N2CCN3C(=O)NC[C@@H]3C2)c1N 91751764 LRYHVURIDSKMER-SECBINFHSA-N 290.323 0.127 0 40 CCAB CO[C@H](CNC(=O)N[C@H]1CCCNC1=O)c1ccccc1 69600594 BORJJIVPWIXTOJ-QWHCGFSZSA-N 291.351 0.952 0 40 CCAB c1ncn(C[C@@H]2CN(Cc3nc(C4CC4)no3)CCO2)n1 69967167 UPVNZOGZMLZYIZ-NSHDSACASA-N 290.327 0.440 0 40 CCAB CN1C(=O)CCc2cc(C(=O)NCC(=O)O)ccc21 82570744 UTQYUBKKGJEKAL-UHFFFAOYSA-N 262.265 0.410 0 40 CCAB O=C1NC(=O)[C@@](c2cccnc2)(C2CCNCC2)N1 67909457 RQBBGUGRQXEYSW-ZDUSSCGKSA-N 260.297 0.116 0 40 CCAB CCCOC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 16222378 AWAFSMSRKGTACN-UHFFFAOYSA-N 262.265 0.643 0 40 CCAB CC1(C)[C@@H](C(=O)Nc2nc(CC(N)=O)cs2)[C@H]1C(=O)O 71285853 QTNRKRVWUXYMBA-SFYZADRCSA-N 297.336 0.466 0 40 CCAB CCOc1ccccc1C(=O)NCC(=O)N1CCOCC1 16642844 OYKXUVOCALMUFM-UHFFFAOYSA-N 292.335 0.674 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CC[C@H]2CCCCO2)CCO1 69385972 QRFCZPLDUXLOAS-MNOVXSKESA-N 271.313 0.648 0 40 CCAB CNC(=O)[C@H](Sc1nc(-c2cccnc2)n[nH]1)C(C)=O 9575914 NIHJPYFHLISMDU-SECBINFHSA-N 291.336 0.662 0 40 CCAB O=C(NCCO)N[C@@H]1CCN(c2ccc(F)cc2F)C1 72270272 PWZIZXAAHGFCMZ-SNVBAGLBSA-N 285.294 0.835 0 40 CCAB COCCS(=O)(=O)N[C@H](C)CN1C[C@@H](C)C[C@@H](C)C1 95414109 YQHZOOOMAKKVJJ-FRRDWIJNSA-N 292.445 0.919 0 40 CCAB Cn1cc(N2CCN(C(=O)c3ccc(F)cn3)CC2)cn1 182969269 ZLPNPHPABBXPBO-UHFFFAOYSA-N 289.314 0.917 0 40 CCAB CC(=O)NC1(c2ccccc2)CCN(CC(N)=O)CC1 72344664 WTHAQPSPKBVTTP-UHFFFAOYSA-N 275.352 0.599 0 40 CCAB Cc1cccc(Nc2nc(C(=O)NCC(N)=O)cs2)n1 62022565 RGRDGBIRXPSRAY-UHFFFAOYSA-N 291.336 0.805 0 40 CCAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 36047591 XQMRTOHPXYYRQT-IWDIQUIJSA-N 285.255 0.828 0 40 CCAB Cc1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1N 217416886 SPERGAAPXBAMAQ-GHMZBOCLSA-N 256.327 0.147 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)Cc2ncnn2C)cc1 74980074 ZNEVCDWRLYMTGY-UHFFFAOYSA-N 280.353 0.944 0 40 CCAB COCC(=O)N1CCC[C@@H](c2cc(CO)[nH]n2)C1 72357134 JJMGXLYRILRGRW-SECBINFHSA-N 253.302 0.254 0 40 CCAB O=c1n(CN2CCOCC2)nc2c3ccccc3ncn12 72373637 SQJAIYNMZPVSKP-UHFFFAOYSA-N 285.307 0.334 0 40 CCAB O=C1COC(=O)N1C1CN(S(=O)(=O)c2ccccc2)C1 225696195 KSLIQAYBLDRQSF-UHFFFAOYSA-N 296.304 0.038 0 40 CCAB O=C(c1ccnnc1)N1CC[C@@H](O)[C@@H]1Cc1cccnc1 96200109 VSJZSNUBPFWEHK-UONOGXRCSA-N 284.319 0.690 0 40 CCAB COc1nn(C)c2c1CCCN([C@H]1CCOC1)C2 96254423 JXVSEDJEJWVMJD-JTQLQIEISA-N 251.330 0.966 0 40 CCAB CO[C@@H]1CO[C@]2(CCN(C(=O)c3ccno3)C2)C1 96072193 CRNFXFXCHFPWMI-JOYOIKCWSA-N 252.270 0.695 0 40 CCAB CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2Cc1cnn(C)c1 96064000 VFNKVIWFLJRJLD-QWHCGFSZSA-N 277.372 0.750 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)cc1 257323208 WJECIXYZCAHAME-JHJVBQTASA-N 285.365 0.500 0 40 CCAB CN1C[C@@H]2CN(C(=O)C3CC3)CCN2C(C)(C)C1 253409241 ZUZSICFXRLYTNS-GFCCVEGCSA-N 251.374 0.633 0 40 CCAB biogenic,in-vitro Cc1ncc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)c(C)n1 257208963 BOHMOLRLVRIGDG-ZFWWWQNUSA-N 291.351 0.849 0 40 CCAB Cc1cc(N)cc([C@H]2CN(C(=O)c3ncccn3)CCO2)n1 257214740 CNFQBDLPUWRNGS-CYBMUJFWSA-N 299.334 0.976 0 40 CCAB O=C(c1n[nH]c2ccccc12)N1C[C@H](O)[C@]2(CCCO2)C1 257231690 GHWADGUSHWJIER-WFASDCNBSA-N 287.319 0.929 0 40 CCAB COCCN1CCO[C@@H](c2nc(C)cc(O)n2)C1 257315733 VCNZQNTVSCZSIB-SNVBAGLBSA-N 253.302 0.510 0 40 CCAB CNC(=O)[C@]1(c2cnccn2)CCCN1Cc1cncnc1 257301517 RYVDUXGSVGERCD-OAHLLOKOSA-N 298.350 0.504 0 40 CCAB Cc1ccc(C[C@H]2[C@@H](O)CCCN2C(=O)CN)cc1 585273311 BUZACJXLSGBSCD-KBPBESRZSA-N 262.353 0.848 0 40 CCAB CCOC(=O)NCC1CCN(S(C)(=O)=O)CC1 43979340 QTDSRQXBIMCXFT-UHFFFAOYSA-N 264.347 0.404 0 40 CCAB CCCN(CC(=O)N(C)C)c1ncnc2c1cnn2C 49979724 IPBAMTIWZWSZTN-UHFFFAOYSA-N 276.344 0.668 0 40 CCAB CONC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 69461283 RMJGUIJQTMMFSP-NSHDSACASA-N 278.308 0.721 0 40 CCAB Cc1nccc(C(=O)NCCC(=O)Nc2cccnc2)n1 66097935 JZWGKNMOTLFOQJ-UHFFFAOYSA-N 285.307 0.939 0 40 CCAB C[C@@]1([C@H]2CCCN(CC(F)(F)F)C2)NC(=O)NC1=O 72300764 MEXWNIYZPVZHFM-XVKPBYJWSA-N 279.262 0.859 0 40 CCAB Cc1cccc(NC(=O)C(=O)NC[C@@]2(O)CCOC2)c1C 179649382 UZBAQONGQDEFQT-HNNXBMFYSA-N 292.335 0.510 0 40 CCAB COc1ccc(/C=c2/sc3nncn3c2=O)cc1 82083 ODIISHAPSHNKIB-UXBLZVDNSA-N 259.290 0.707 0 40 CCAB CCCNc1ccc(C(=O)O)cc1S(N)(=O)=O 215830502 OHSBOTRIKGWAPY-UHFFFAOYSA-N 258.299 0.854 0 40 CCAB CC(=O)Nc1ccc(/C=C2\C(=O)N=C(N)N2C)cc1 19914051 NMIRGKHSWFGUNN-YRNVUSSQSA-N 258.281 0.773 0 40 CCAB CCn1cc(-c2noc(CNC(=O)NCCOC)n2)cn1 575414791 ULGHXTTXYGMSPW-UHFFFAOYSA-N 294.315 0.399 0 40 CCAB CSCC[C@H](NC(C)=O)C(=O)N1C[C@H]2C[C@H]1CO2 575606108 BSEBFIOQKIHWKM-AXFHLTTASA-N 272.370 0.244 0 40 CCAB COc1ccc(C(=O)NCCNC(C)=O)cc1OC 6905344 GSULAVJIRUTKPU-UHFFFAOYSA-N 266.297 0.570 0 40 CCAB Cc1ccc2nc(CN3CCOCC3)cc(=O)n2c1 23584205 WPACDQOUWAAADW-UHFFFAOYSA-N 259.309 0.835 0 40 CCAB CN(C)[C@H]1COC2(CCN(C(=O)[C@@H]3CCOC3)CC2)C1 1565552454 VCJRUCKMRUWWBX-CHWSQXEVSA-N 282.384 0.735 0 40 CCAB O=C(NC[C@@H]1COC2(CCCC2)O1)C(=O)NC1CCCC1 5352057 MVXLFSAKUXCPKN-GFCCVEGCSA-N 296.367 0.847 0 40 CCAB O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ncc(-c2ccccc2)o1 206586582 QQLLFDNEVMQSMQ-UHFFFAOYSA-N 298.258 0.971 0 40 CCAB O=C(COc1ccccc1)NC[C@@]1(OCCO)CCOC1 617718078 ROVOGQFEMJQOOS-HNNXBMFYSA-N 295.335 0.350 0 40 CCAB Cc1nc(CN2CCC[C@H](NS(C)(=O)=O)C2)co1 659870208 FEIBFJQUAKOVMK-JTQLQIEISA-N 273.358 0.497 0 40 CCAB COC(=O)c1ccc(NC(=O)CN(C)C(C)=O)s1 31892851 BDSYQQNPPGFZIA-UHFFFAOYSA-N 270.310 0.952 0 40 CCAB O=C(CCS(=O)(=O)c1ccccc1)N1CCOCC1 257436 DZWQPWDLIMMCQG-UHFFFAOYSA-N 283.349 0.709 0 40 CCAB C[C@@]1(CO)N[C@H](C(=O)O)C[C@H]2c3ccccc3N[C@@H]21 3847512 VFBFHQPANIJOSR-HVTMNAMFSA-N 262.309 0.762 0 40 CCAB O=C(NCCCCCO)C(=O)Nc1ccc2c(c1)OCO2 4497912 MKLLXUZXYHQEPE-UHFFFAOYSA-N 294.307 0.633 0 40 CCAB NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21 4999838 UBSYVHBVCIXHAK-UHFFFAOYSA-N 299.286 0.290 0 40 CCAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCO 6046567 AIYWRDXOYBRVAV-GYPVXTSCSA-N 294.395 0.816 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@H](n2ccnc2C)C1 70011693 MWFRCHDDDABBGB-LBPRGKRZSA-N 299.396 0.790 0 40 CCAB Cn1cc(Cl)c(C(=O)Nc2cnn(C)c2C(N)=O)n1 2766790 PTJKNXTZQHTICY-UHFFFAOYSA-N 282.691 0.158 0 40 CCAB Cn1cc(CNC(=O)[C@@H](CN)c2ccccc2)cn1 61612756 BRPREEMVHYZKKH-ZDUSSCGKSA-N 258.325 0.779 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCN(Cc2ccco2)CC1 23467405 BSSZDAFCQXPSOK-LLVKDONJSA-N 294.355 0.241 0 40 CCAB CCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1CC 23749613 VMXSZDVGFFPKSA-JTQLQIEISA-N 281.356 0.991 0 40 CCAB CCc1noc(CN2CCC(N3CCNC3=O)CC2)n1 69321406 WPTYINCUHHUIAU-UHFFFAOYSA-N 279.344 0.622 0 40 CCAB Cc1ccccc1OCCNC(=O)[C@H]1CC(=O)N(C)C1 55955761 XHVHRTDUBJKXJT-LBPRGKRZSA-N 276.336 0.968 0 40 CCAB C[C@H](NC(=O)NCCN1CCCC1)c1nncn1C 43792271 VJIDZPYZQQNFCH-JTQLQIEISA-N 266.349 0.271 0 40 CCAB C[C@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(N)=O 26268401 QJFYSKPSCZFTRD-VIFPVBQESA-N 292.364 0.780 0 40 CCAB COC1(CNC(=O)c2cc(C)n[nH]2)CCOCC1 84072867 JVIVLMCTIQFNBP-UHFFFAOYSA-N 253.302 0.644 0 40 CCAB COc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1N 21810785 IYCDMRMOUADKNQ-UHFFFAOYSA-N 286.353 0.423 0 40 CCAB CN(CC(N)=O)C(=O)c1cnn(-c2ccccc2)c1 44941625 VFEVKZKDEVBQAR-UHFFFAOYSA-N 258.281 0.430 0 40 CCAB CO[C@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccccc1 44951622 SEQJWKWBUXQRCJ-AAEUAGOBSA-N 297.376 0.925 0 40 CCAB CN(CC(=O)NC(C)(C)C)C(=O)C1CCOCC1 58391998 RMFUEKKTEFJORV-UHFFFAOYSA-N 256.346 0.786 0 40 CCAB NC(=O)c1ccc(CN2C(=O)[C@@H]3CCCN3C2=O)cc1 10699223 GOTJGYKHCYBLIR-NSHDSACASA-N 273.292 0.712 0 40 CCAB Cc1ccc(CNC(=O)CNC(=O)c2ccoc2)n1C 36394088 DKNJWLOZMYLUCC-UHFFFAOYSA-N 275.308 0.973 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1ccc(F)c(F)c1F 45744672 PRXCIHMPWZSDGQ-UHFFFAOYSA-N 282.243 0.210 0 40 CCAB NC(=O)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 3410344 DQMOOUZTXXMBRD-UHFFFAOYSA-N 280.675 0.188 0 40 CCAB Cc1cc(C)c(S(=O)(=O)NCC(=O)N(C)C)c(C)c1 8516442 CJZBEUDTXXFQPF-UHFFFAOYSA-N 284.381 0.978 0 40 CCAB NS(=O)(=O)CCN1CCO[C@H](c2ccccc2)C1 69951766 KNADBBRNLFEUHM-LBPRGKRZSA-N 270.354 0.348 0 40 CCAB COc1cc(C(=O)N2CCNC(=O)C2)cc2c1OCCO2 14121487 PGQTZFRERKCOBI-UHFFFAOYSA-N 292.291 0.038 0 40 CCAB Cn1nc(CC(=O)N2CCOCC2)c2ccccc2c1=O 14167309 ZSCLLLLEMPDGJH-UHFFFAOYSA-N 287.319 0.335 0 40 CCAB CCNC(=O)NC(=O)COC(=O)c1ccc(OC)c(F)c1 6538116 IOJCVIRRLJRWEE-UHFFFAOYSA-N 298.270 0.837 0 40 CCAB Nc1nc(N)nc(COC(=O)c2cccs2)n1 7785166 MMGXFUSEINQKMR-UHFFFAOYSA-N 251.271 0.455 0 40 CCAB CCO[C@@H](C)C(=O)N[C@H](C(N)=O)c1ccc(F)cc1 97146917 KISUIJYXGZBKDE-KWQFWETISA-N 268.288 0.893 0 40 CCAB CNC(=O)C1CCN(C(=O)c2cn3ccccc3n2)CC1 89386037 DYISPOWJCCYJSM-UHFFFAOYSA-N 286.335 0.933 0 40 CCAB CC[C@H](C)NC(=O)Cn1cnc2c(C)nn(C)c2c1=O 32648873 VZRZGJSMPSEODB-QMMMGPOBSA-N 277.328 0.353 0 40 CCAB CN1CCN(c2c(Cl)cncc2S(=O)(=O)O)CC1 72210817 NYEUYOFKOPCZEI-UHFFFAOYSA-N 291.760 0.734 0 40 CCAB Cc1cnn(-c2ccc(S(N)(=O)=O)cc2F)c1 75772134 ZIRPEEINIFFWPZ-UHFFFAOYSA-N 255.274 0.967 0 40 CCAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2)c1 72344374 VTYYWTBQLZCMGU-CYBMUJFWSA-N 261.325 0.539 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1ccccn1 78339222 PSDAOUZRCMGKPZ-UHFFFAOYSA-N 250.254 0.097 0 40 CCAB CC1(C)CC(=O)Nc2ccc(C(=O)NCC(N)=O)cc21 222283254 GZUFLNHMCAKVJA-UHFFFAOYSA-N 275.308 0.522 0 40 CCAB CN(C)S(=O)(=O)c1ccc(N2CCC[C@H](O)C2)cc1 40452470 DPXKACGRQGEQOZ-LBPRGKRZSA-N 284.381 0.898 0 40 CCAB Nn1cnc2c(cnn2-c2ccccc2Cl)c1=O 85397902 WRICBQYABDUTFT-UHFFFAOYSA-N 261.672 0.949 0 40 CCAB O=C1NC2(CCN(C(=O)CO)CC2)C[C@H]1c1ccccc1 96261133 KKNBORXDBBLDNN-ZDUSSCGKSA-N 288.347 0.644 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)c1ccoc1)CC2 96062200 SJRZJGDSYASUNU-SNVBAGLBSA-N 278.308 0.789 0 40 CCAB CCn1c2c(ccc1=O)C[C@H](NC(=O)c1ccnnc1)CC2 96092495 CSOOVLYMTJTDMW-CYBMUJFWSA-N 298.346 0.946 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](N)c1cccc(N)c1 96525216 RNJQZRWJFYCAGV-MNOVXSKESA-N 258.343 0.064 0 40 CCAB COc1ccccc1N1CC[C@@H](NC(=O)[C@H](C)O)C1 96494426 OLAUYDDTLDKEPY-WDEREUQCSA-N 264.325 0.771 0 40 CCAB O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1cc(F)ccc1F 257217305 CYKZMNBOWVHPIS-GMTAPVOTSA-N 257.236 0.579 0 40 CCAB O=C(O)CCC(=O)N1CCOC[C@H]1c1ccn[nH]1 257344268 ZWJFZKBCTGBXEU-VIFPVBQESA-N 253.258 0.174 0 40 CCAB C[C@H](c1ccccn1)N1CCO[C@@H](CN(C)CC(N)=O)C1 282104032 PKHXXSVEZWCKGJ-OLZOCXBDSA-N 292.383 0.261 0 40 CCAB O=C(O)C[C@@H]1CCCCN1S(=O)(=O)Cc1ccon1 646035214 BZPZHYJNHMIVEZ-JTQLQIEISA-N 288.325 0.834 0 40 CCAB Cn1cnc2c1C[C@H](CO)N(CC1CCOCC1)C2 585094579 CFFATVGFINSUOL-GFCCVEGCSA-N 265.357 0.566 0 40 CCAB COCC(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1 49246780 ISYPUKWZLJXFOO-UHFFFAOYSA-N 298.289 0.896 0 40 CCAB COCCCN(C)Cc1nc(O)c2cnn(C)c2n1 49323120 PYRJKPCIEHDBLW-UHFFFAOYSA-N 265.317 0.537 0 40 CCAB O=C1C[C@H](NS(=O)(=O)c2cccs2)CN1C1CC1 74803320 WQWCMADGRSQRJQ-QMMMGPOBSA-N 286.378 0.790 0 40 CCAB CCS(=O)(=O)Nc1cc(S(=O)(=O)NC)ccc1C 81571210 BVPRFHBATWJJQZ-UHFFFAOYSA-N 292.382 0.665 0 40 CCAB CC(=O)Nc1nc(CN2CCN(C(C)=O)CC2)cs1 71805246 IFMWDYZOWOSBMW-UHFFFAOYSA-N 282.369 0.766 0 40 CCAB CCNC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 5979436 SSYNLQAFCWQSMD-UHFFFAOYSA-N 298.364 0.791 0 40 CCAB Cc1nc(=O)c2s/c(=N/N)n(-c3ccccc3)c2[nH]1 17219112 FDBVLTQSLHLNBZ-FOWTUZBSSA-N 273.321 0.858 0 40 CCAB C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCC2(CC1)OCCO2 24998257 YRLUNCZYZWKGSJ-NSHDSACASA-N 298.383 0.903 0 40 CCAB Cc1ccnc(N2CCN(Cc3nnc(C)o3)CC2)n1 2087122892 MMNHOBFUOLETJP-UHFFFAOYSA-N 274.328 0.799 0 40 CCAB CCn1c2c(ccc1=O)C[C@@H](NC(=O)c1cc[nH]n1)CC2 1565547094 KKQPFMZMEOZHNJ-NSHDSACASA-N 286.335 0.879 0 40 CCAB CCC(=O)N[C@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1 2055729919 CDWFZDUCRWPUTP-WDEREUQCSA-N 293.367 0.625 0 40 CCAB COc1ccc(C(=O)N[C@H](C(N)=O)c2nnc(C)o2)cc1 27026336 NCZAFKFYZVTHKQ-SNVBAGLBSA-N 290.279 0.343 0 40 CCAB CCN(CC)C(=O)[C@H](C)NC(=O)c1cc(C)on1 40534120 WYWMWMURQQRHEM-VIFPVBQESA-N 253.302 0.970 0 40 CCAB COC(=O)NC(=O)c1cn(C2CCCCC2)c(=O)[nH]c1=O 1624882 BRALFRIOPYDWHB-UHFFFAOYSA-N 295.295 0.538 0 40 CCAB CONC(=O)[C@H](NS(=O)(=O)c1ccccc1)C(C)C 32848422 ZUKUMEVSCCBZTE-LLVKDONJSA-N 286.353 0.667 0 40 CCAB Nc1nnc(SCC(=O)NC[C@@H]2CCCO2)s1 7536071 LCEVHZXTWIJSTE-LURJTMIESA-N 274.371 0.508 0 40 CCAB CNS(=O)(=O)c1cccnc1N1CCN(C(C)C)CC1 481382 CKOHFYDNMXWLOH-UHFFFAOYSA-N 298.412 0.520 0 40 CCAB COC(=O)CCNC(=O)/C=C/c1c(C)nn(C)c1C 32989024 VVMUZNCNIRTQKS-AATRIKPKSA-N 265.313 0.729 0 40 CCAB Cc1ccc(N2C[C@@H](C(=O)NCCCO)CC2=O)cc1 59417678 ADSIKWNOBOKJGJ-LBPRGKRZSA-N 276.336 0.847 0 40 CCAB NC12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2 103107925 MNHATYKLHPXJQR-BPDHIROUSA-N 270.126 0.326 0 40 CCAB CC(C)OCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 12404537 BLTYHKOYVOKCHR-RTWAVKEYSA-N 295.335 0.668 0 40 CCAB biogenic O=S(=O)(NC[C@@H]1CCCO1)c1cccc2nonc12 3015108 CWSRKIQMKNFYOD-QMMMGPOBSA-N 283.309 0.680 0 40 CCAB NC(=O)N1CCC[C@H](C(=O)NCCCn2cccn2)C1 47663671 SVHLQBDVQQRBNZ-NSHDSACASA-N 279.344 0.180 0 40 CCAB C[C@H](O)CN1CCN(Cc2nccn2C)C[C@@H]1C 106840976 VVBZQYIWPDMDHL-RYUDHWBXSA-N 252.362 0.307 0 40 CCAB CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@]3(CO)OC[C@H]2O1 44020095 PSSHGMIAIUYOJF-JDVQERKKSA-N 260.286 0.377 0 40 CCAB Cc1cccc(OCCNC(=O)[C@H](C)NC(N)=O)c1 26904572 QMXNYMSQTVITJY-JTQLQIEISA-N 265.313 0.547 0 40 CCAB C[C@H](Cn1cccn1)NS(=O)(=O)N1CCCCCC1 48009596 KIVDMQCDYCRDLG-GFCCVEGCSA-N 286.401 0.982 0 40 CCAB CCN(CC)C(=O)[C@H](C)NC(=O)c1cc(C)no1 44940048 CXWDMKZTNVVNNI-VIFPVBQESA-N 253.302 0.970 0 40 CCAB Cc1cc(NC(=O)CSc2nnc(C)n2N)no1 3486374 WKDRTQBWBAMHDH-UHFFFAOYSA-N 268.302 0.328 0 40 CCAB COC(=O)CNC(=O)CNC(=O)c1ccc(C)cc1 17440722 PJYFWBZYOYGBTE-UHFFFAOYSA-N 264.281 0.014 0 40 CCAB Cc1cc(=O)oc2c1c(C)nn2CN1CCN(C)CC1 19881246 UYAVNZGNWZYGKI-UHFFFAOYSA-N 276.340 0.811 0 40 CCAB C[C@H](NCC(=O)N1CCOCC1)C1CCOCC1 96492036 KHFROWFDPSPKQG-NSHDSACASA-N 256.346 0.250 0 40 CCAB CC(C)(C)Cc1cc(NC(=O)Cn2cnnn2)[nH]n1 72295846 VZNVFVOOPVFQTM-UHFFFAOYSA-N 263.305 0.624 0 40 CCAB COc1ccc(NC(=O)N[C@H]2CCC[C@@H]2C(N)=O)cn1 78936671 JVQREIASBBBMNL-UWVGGRQHSA-N 278.312 0.866 0 40 CCAB Cc1cc(C)nc(NC(=O)NCC(=O)N(C)C)c1 97378607 VAMMIJGOXKDLET-UHFFFAOYSA-N 250.302 0.908 0 40 CCAB CCc1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)o1 88375533 HHVUMKVBFQYDBU-SECBINFHSA-N 253.254 0.768 0 40 CCAB CCO[C@@H]1CN(C(=O)N(C)C)Cc2ccnn2C1 306132058 KWPLYFIALPDTMY-LLVKDONJSA-N 252.318 0.785 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)C1(CO)CO 218014307 CHYYLLUPMFXCBW-WDEREUQCSA-N 256.323 0.168 0 40 CCAB NCC1(CN)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217999458 NIOGCPQRFKMSAN-JTQLQIEISA-N 274.773 0.790 0 40 CCAB COC[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218016753 LDGJLRPBPJMXAJ-SDDRHHMPSA-N 255.339 0.541 0 40 CCAB CN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)CN)C1 79412253 YOUMRZSHXZTNPP-CYBMUJFWSA-N 291.351 0.815 0 40 CCAB CC(C)[C@H](NS(=O)(=O)c1cccc(N)c1)C(=O)O 72206373 WMURSLRHKOXCLM-JTQLQIEISA-N 272.326 0.656 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1C 42646053 KORDSPFHORMYKS-JTQLQIEISA-N 268.288 0.960 0 40 CCAB O=C(O)CCN1CCN(Cc2ccc(F)cc2)C(=O)C1=O 45796145 PNCYUMCTKFJKPT-UHFFFAOYSA-N 294.282 0.471 0 40 CCAB O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1ccco1 225322822 KOVUDMNGHSHPQD-UHFFFAOYSA-N 286.247 0.948 0 40 CCAB CN1CC(=O)N(C[C@H](O)CCc2ccccc2)C1=O 97375859 ORARNWHEQUJRFS-GFCCVEGCSA-N 262.309 0.874 0 40 CCAB CCc1cnc(CCNC(=O)[C@H]2CCC(=O)N2C)s1 330736002 MRWNSNKPTVLPNR-SNVBAGLBSA-N 281.381 0.985 0 40 CCAB COc1ccc(C(=O)N[C@H]2CCCNC2=O)c(O)c1 49497848 LHGAHVPSQXHOMU-JTQLQIEISA-N 264.281 0.409 0 40 CCAB COCC(=O)N1Cc2cnn(C)c2[C@@H](COCC2CC2)C1 96060124 XUJIFVRWOLVYTO-CYBMUJFWSA-N 293.367 0.919 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 96057773 AKQQIYHITBMQQK-QJPTWQEYSA-N 263.297 0.495 0 40 CCAB COc1cccc(OCC(=O)N2C[C@H](O)C[C@H]2C(=O)O)c1 95883184 ZZSTZLDLSDXEFN-SKDRFNHKSA-N 295.291 0.120 0 40 CCAB COC[C@H]1CN(C(=O)C2CCOCC2)Cc2cncn21 247897930 VEJSSEGBSAFCIE-CYBMUJFWSA-N 279.340 0.839 0 40 CCAB C[C@@H]1CC[C@@H](C)N1[C@H](C)C(=O)NCCNC(=O)N(C)C 248405990 BNNLSLGYAYYWCQ-IJLUTSLNSA-N 284.404 0.635 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(N)C(=O)O 242592178 OLBFCRMJUGVDBM-DMDPSCGWSA-N 299.348 0.378 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)c2cncnc2O)n1 257260373 LCOIGGZFZZWNPB-SNVBAGLBSA-N 289.295 0.427 0 40 CCAB CC(C)N1CCN2[C@@H](C1)CN(S(C)(=O)=O)CC2(C)C 253396318 DQWXBYOATMOHOM-LBPRGKRZSA-N 289.445 0.435 0 40 CCAB biogenic,in-vitro Cn1c2c(c(=O)n(C)c1=O)[C@H]1CCCCC[C@H]1O2 257240500 HTTUJHBPJYQBEU-DTWKUNHWSA-N 250.298 0.893 0 40 CCAB Cc1nccc([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1 257321489 WBXDXLNRPQGOEO-AWEZNQCLSA-N 290.367 0.781 0 40 CCAB Cc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)nc1 374574204 ZECUYVGBJSWJKJ-UHFFFAOYSA-N 296.396 0.789 0 40 CCAB Cc1cnc(C(=O)NCCn2nc(C3CC3)ccc2=O)cn1 575606919 HHKSRBUFEGMECZ-UHFFFAOYSA-N 299.334 0.649 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1cccn1C 585276042 LISFGTPUAOMTEV-CQSZACIVSA-N 279.340 0.522 0 40 CCAB O=C(O)CC[C@H]1CCCCN1C(=O)[C@H]1COCCO1 50921943 BRTDNDQKMKUVNT-GHMZBOCLSA-N 271.313 0.648 0 40 CCAB O=C(C1CC1)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1 215764947 ORVLAKUKBKYGST-RYUDHWBXSA-N 274.320 0.558 0 40 CCAB O=S(=O)(NC1[C@@H]2CNC[C@@H]12)c1c[nH]c2ncccc12 103657122 ZFRJDNOECJJKQN-RKDXNWHRSA-N 278.337 0.059 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2cn(C)nc2C)CC1 12015549 KRSZWAYTAXJRLU-UHFFFAOYSA-N 280.328 0.643 0 40 CCAB Nc1cc(S(N)(=O)=O)ccc1N1CCCCC1 5011350 AHOUYHFPHPMJBO-UHFFFAOYSA-N 255.343 0.907 0 40 CCAB O=C(CCc1ccccc1)N[C@@H]1C[C@H](O)[C@@H](CO)C1 107286909 RMQKWXWPNJWPNF-RDBSUJKOSA-N 263.337 0.867 0 40 CCAB COCCNC(=O)NC(=O)CN(C)[C@@H](C)C(C)(C)C 27134100 ZPWBSGSOKJNMKA-JTQLQIEISA-N 273.377 0.825 0 40 CCAB O=C(c1cncnc1)N1CC[C@@H]2C[C@]21C(=O)NC1CCC1 2056225383 PMHNJSONVCSQEW-IAQYHMDHSA-N 286.335 0.750 0 40 CCAB Cc1cc(NC(=O)C(=O)NCCCn2ccnc2)no1 9855600 BWXCKLDKWHHIQM-UHFFFAOYSA-N 277.284 0.325 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@@H]2CCCO2)no1 10325871 SGVCKXPOTUMIKK-QMMMGPOBSA-N 253.258 0.217 0 40 CCAB Cc1cnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)nc1 2086856659 LBXWHOPOUYFQBT-GFCCVEGCSA-N 276.340 0.613 0 40 CCAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 2286249 VJRHTNSLYDVIAG-HWUMTFDVSA-N 263.293 0.903 0 40 CCAB Cc1cccc(C)c1OC[C@@H](O)CN1C(=O)CN(C)C1=O 32750832 JVTDKGYLFZWHEV-LBPRGKRZSA-N 292.335 0.937 0 40 CCAB Cc1cccc(N2CCC3(CC2)C(=O)NC(=O)NC3=O)c1 1705173 MADHPDAHGXLFKB-UHFFFAOYSA-N 287.319 0.948 0 40 CCAB N[C@@H](CC(=O)NC(=O)OCc1ccccc1)C(=O)O 1722757 WZVYYIARSVMVEE-VIFPVBQESA-N 266.253 0.241 0 40 CCAB CCOC(=O)/C=C/C(=O)Nc1ccc(S(N)(=O)=O)cc1 3667964 SRLLLBQSBNCEBB-BQYQJAHWSA-N 298.320 0.392 0 40 CCAB O=S(=O)(O)c1ccc2[nH]c(CCCO)nc2c1 6382951 JSLNXUTUWWIAOH-UHFFFAOYSA-N 256.283 0.735 0 40 CCAB Cc1sc(C(N)=O)cc1S(=O)(=O)NC(C)(C)CO 6679975 MNRNMYXRGZDERE-UHFFFAOYSA-N 292.382 0.205 0 40 CCAB CCn1ncc(NC(=O)c2cn(C)nc2C)c1C(N)=O 2782167 ZPLYVHGAVUUGAP-UHFFFAOYSA-N 276.300 0.296 0 40 CCAB CN(C1CCN(c2ccccn2)CC1)S(C)(=O)=O 78440992 QLDPWQLPPBJECO-UHFFFAOYSA-N 269.370 0.942 0 40 CCAB NCc1nc(CS(=O)(=O)Cc2ccccc2)no1 247754106 VAVWEOYZLNUCIB-UHFFFAOYSA-N 267.310 0.643 0 40 CCAB O=C(NC1CC1)[C@H]1CCCN1C(=O)c1ccccn1 44874015 RNGIPDSGDRWWER-GFCCVEGCSA-N 259.309 0.965 0 40 CCAB Cn1cc(CCNC[C@@H]2CNc3ccnn3C2)cn1 58294389 ITKLLGKXMVCCBQ-GFCCVEGCSA-N 260.345 0.491 0 40 CCAB Cn1nc(NCCc2cccs2)c(=O)n(C)c1=O 12601138 UQOWOXKIGQDVPX-UHFFFAOYSA-N 266.326 0.195 0 40 CCAB C[C@@H](C(=O)NCc1ccc2c(c1)OCCO2)S(C)(=O)=O 44948810 RCMLNIZEXJPZJB-VIFPVBQESA-N 299.348 0.507 0 40 CCAB C[C@H](C(=O)NCc1cccnc1-n1cncn1)n1cncn1 44943178 VFNCFRBXCUQKAA-SNVBAGLBSA-N 298.310 0.131 0 40 CCAB Cc1cc2n(n1)C[C@H](CNCCc1cnn(C)c1)CN2 58305878 RTJUKPQUCCEFKI-CYBMUJFWSA-N 274.372 0.799 0 40 CCAB COCCN1C[C@@H](C(=O)NCc2cccnc2)CC1=O 45265600 ADBAMAZZEXWZTK-LBPRGKRZSA-N 277.324 0.193 0 40 CCAB Cc1nc2ncnn2c(C)c1CC(=O)NC[C@@H]1CCCO1 12761311 URANHLCRVQAMIK-NSHDSACASA-N 289.339 0.579 0 40 CCAB Cc1noc(C)c1C(=O)OCC(=O)NC[C@@H]1CCCO1 3564921 WVKDLEMCWUTWAL-JTQLQIEISA-N 282.296 0.743 0 40 CCAB Cc1cc(C)n2nc(C(=O)Nc3nc[nH]n3)nc2n1 63244353 HOELYSHMOHEPLM-UHFFFAOYSA-N 258.245 0.112 0 40 CCAB c1nc2n(n1)C[C@@H](NCc1nc(C3CC3)no1)CC2 69872104 ISCXGQBZTAZONX-VIFPVBQESA-N 260.301 0.643 0 40 CCAB C[C@H](C(=O)N1CCCC1)N(C)CC1CCN(CCO)CC1 69950120 DLCZXXFRLNTERZ-CQSZACIVSA-N 297.443 0.633 0 40 CCAB CCOCCC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69947370 LGQQTJXQEYOKGE-ZDUSSCGKSA-N 286.416 0.964 0 40 CCAB COCC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69928347 YRYKMAWKVZLQQZ-NSHDSACASA-N 258.362 0.184 0 40 CCAB O=C(NCc1ccc2c(c1)OCO2)c1cc[n+]([O-])cc1 16493433 IMODUEYDQZOSSQ-UHFFFAOYSA-N 272.260 0.979 0 40 CCAB CCCn1nnnc1Cn1cnc2ccccc2c1=O 8152390 NDUMVGSVSTYEBU-UHFFFAOYSA-N 270.296 0.841 0 40 CCAB COc1ccc(OC)c(S(=O)(=O)Nn2cnnc2)c1 16780772 GBBBZEWBEJXRHE-UHFFFAOYSA-N 284.297 0.228 0 40 CCAB CCOC(=O)CC(=O)Nc1ccccc1C(N)=O 9784120 NGTPUMGYIOKCND-UHFFFAOYSA-N 250.254 0.677 0 40 CCAB Cn1cnnc1NC(=O)COc1ccccc1F 97143507 QYMJNNHHWZFFOR-UHFFFAOYSA-N 250.233 0.972 0 40 CCAB CNC(=O)CCc1cc(C)nc([C@@H]2CCCNC2)n1 72344288 KRPUFMNSQNASHQ-LLVKDONJSA-N 262.357 0.931 0 40 CCAB COC[C@@](C)(NC(=O)[C@@H]1CN(C)CCO1)c1ccccc1 79972794 KIBXWKAREMFJJC-GOEBONIOSA-N 292.379 0.995 0 40 CCAB CC[C@H](CNS(N)(=O)=O)Oc1ccccc1F 75094041 KFLYBJQNKNMKLP-MRVPVSSYSA-N 262.306 0.776 0 40 CCAB O=C1NC[C@H](C(=O)N(Cc2cccs2)C2CC2)N1 89800004 MQBRYHKPZXNSAN-SNVBAGLBSA-N 265.338 0.921 0 40 CCAB C[C@@H](NC(=O)NCCCn1ccnc1)c1nncn1C 89913972 RYLZNPHTZBQWBZ-SNVBAGLBSA-N 277.332 0.462 0 40 CCAB CCN1CCO[C@@H](C(=O)NC[C@H](O)Cc2ccccc2)C1 89977368 KGUQCTLBHSQZTB-HUUCEWRRSA-N 292.379 0.427 0 40 CCAB CC[C@H]1CN(C(=O)c2ccon2)CCN1C[C@@H](C)O 89949216 VGQCIKVDEUPKRI-MNOVXSKESA-N 267.329 0.592 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccn(C2CCCC2)n1 28575308 POYHXDCKKFVRTO-JTQLQIEISA-N 297.380 0.915 0 40 CCAB Cc1ccsc1[C@@H](O)CNC(=O)c1cn(C)nn1 206698900 KJHJCYKEEYYPGG-VIFPVBQESA-N 266.326 0.648 0 40 CCAB CC(=O)Cn1c(=O)nc2n1C(=O)N(c1cccc(C)c1)C2 32073481 DWZNUPSTKLNZGT-UHFFFAOYSA-N 286.291 0.931 0 40 CCAB CCOC(=O)[C@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218010780 KTEVUIMHNZVWHN-OBJOEFQTSA-N 297.376 0.705 0 40 CCAB CC(=O)N(C[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)C1CC1 79418084 JIMOBWCQKUEOGS-KGLIPLIRSA-N 281.400 0.972 0 40 CCAB COCCS(=O)(=O)c1nc(C)sc1C(=O)O 218307781 IRMSWGPKQUDUTM-UHFFFAOYSA-N 265.312 0.570 0 40 CCAB COC(=O)CCc1cnc(CCC(=O)OC)cn1 32232693 CAVDNRICPLKYEH-UHFFFAOYSA-N 252.270 0.688 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H]2c2[nH]ncc2C(N)=O)n1 72388636 VAGAVPHYKDMLAR-JTQLQIEISA-N 288.311 0.219 0 40 CCAB CC(C)OC(=O)COC(=O)c1sccc1-n1cnnn1 46766657 NIBURSNCUIFSTH-UHFFFAOYSA-N 296.308 0.832 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C(=O)N1Cc1ccccc1 229784868 ZXGNECSWSPLTJY-QCQGSNGOSA-N 285.299 0.488 0 40 CCAB O=C(c1ncn(-c2ccccc2)n1)N1CCNCC1 195554161 LZCGHJOPFNOHSZ-UHFFFAOYSA-N 257.297 0.313 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(c2nccc(C)n2)C1 92699911 JGACPERLOAOSOR-SNVBAGLBSA-N 270.358 0.303 0 40 CCAB O=C(NCC[C@@]12CCO[C@@H]1CCNC2)N1CCCC1 96209391 HCQHNMHBQYJHKE-OCCSQVGLSA-N 267.373 0.951 0 40 CCAB CC[C@@H]1C[C@H]1NC(=O)NC[C@](C)(O)c1cnn(C)c1 95400997 CSQBKLPVZFGTSK-XWIASGKRSA-N 266.345 0.725 0 40 CCAB CCS(=O)(=O)N1Cc2nccn2C[C@@H](COC)C1 96187783 JOGJCXCUYKWGGR-SNVBAGLBSA-N 273.358 0.311 0 40 CCAB CCOCc1nc(N(C)C)ncc1C(=O)N1CCOCC1 95471897 ZTAYXWCRXJAQSM-UHFFFAOYSA-N 294.355 0.552 0 40 CCAB CNC(=O)[C@]1(c2cnccn2)CCCN1Cc1cnccn1 257319653 VTMHXLPWCQKIPV-OAHLLOKOSA-N 298.350 0.504 0 40 CCAB O=C(Cn1cccnc1=O)N1CCCC[C@@H]1c1ccn[nH]1 257322201 WEZXMONUYWXXOC-GFCCVEGCSA-N 287.323 0.720 0 40 CCAB COC[C@@](C)(CC(=O)O)NC(=O)[C@H]1Cc2ccccc2O1 262094153 LZZHKVAPZMYASB-IUODEOHRSA-N 293.319 0.986 0 40 CCAB COC[C@H]1CCn2nccc2CN1C(=O)CN(C)C 585096873 DYGFBURSNDCGJE-GFCCVEGCSA-N 266.345 0.192 0 40 CCAB CNC(=O)C(=O)NCCc1ccc(OC)c(OC)c1 5510408 WSPHPEDXGNKLES-UHFFFAOYSA-N 266.297 0.109 0 40 CCAB CNC(=O)NC[C@H]1CCC[C@@H](CNC(=O)NC)C1 16189288 QOGTYBZXONBZDI-AOOOYVTPSA-N 256.350 0.651 0 40 CCAB CN1C(=O)[C@@H]2CN(c3nc4cnccc4s3)C[C@@H]2C1=O 1888842806 FZLFZXJHRMOWRW-OCAPTIKFSA-N 288.332 0.742 0 40 CCAB Cc1cc(N2CCC[C@H](C(=O)O)C2)n2ncnc2n1 35206214 HNLGGKMEHGECMF-VIFPVBQESA-N 261.285 0.734 0 40 CCAB CN1C[C@H]2CN(Cc3cccnc3)CC[C@@H]2OCC1=O 2037981180 YIBCBNLCVLAYIM-KBPBESRZSA-N 275.352 0.761 0 40 CCAB O=C(Cn1cccn1)NCc1ccc(C(=O)O)cc1 20259642 FUONFTWJMFITRV-UHFFFAOYSA-N 259.265 0.898 0 40 CCAB C[C@H](CNC(=O)NC1CCCC1)N1CCOCC1 31052565 GVNPWKMYOKIRRG-LLVKDONJSA-N 255.362 0.949 0 40 CCAB COC(=O)CCCNC(=O)CN1CCC(C)CC1 40466076 QODCRTDYNTUFSG-UHFFFAOYSA-N 256.346 0.788 0 40 CCAB C[C@@H]1CCc2c(sc(NC(=O)CN)c2C(N)=O)C1 20335852 QLIXXNKWGHLQJZ-ZCFIWIBFSA-N 267.354 0.869 0 40 CCAB COc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1 16692971 IANPDPCQGWKFJB-FLIBITNWSA-N 260.318 0.380 0 40 CCAB O=C(Nn1c(=O)c(=O)oc2ccccc21)C(F)(F)F 1726681 UDYXKIAZVPYHIR-UHFFFAOYSA-N 274.154 0.587 0 40 CCAB O=C([C@H]1CCN(Cc2ccccc2)C1)N1CCNCC1 4203944 CYOYQYLAYBGDAP-HNNXBMFYSA-N 273.380 0.940 0 40 CCAB O=C(CCCO)NCC[S@@](=O)c1ccccc1 6575815 HERNDZZWZYWDSO-KRWDZBQOSA-N 255.339 0.683 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)/C=C/c3ccco3)CC2)N1 32904502 GIRSUVXZQBVPPH-ONEGZZNKSA-N 289.291 0.493 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NC[C@H]1CCCO1 8471727 RVUDDSNVRBPGDE-UTUOFQBUSA-N 292.335 0.233 0 40 CCAB COC(=O)[C@H](C)NC(=O)[C@@H](CN)c1ccccc1 61611771 LNZKMDBUHANUDN-ONGXEEELSA-N 250.298 0.407 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)n2ccnc2)C[C@H]1N1CCOCC1 76052946 UDJKTZWZCAKUHU-MGPQQGTHSA-N 292.383 0.623 0 40 CCAB CCc1nc([C@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)no1 78881165 AYMAAQCBPXASRA-DTWKUNHWSA-N 278.312 0.574 0 40 CCAB Cc1ccc(/C=C/C(=O)OCC(=O)NC(N)=O)o1 3301204 LJIPGLATNGBACU-SNAWJCMRSA-N 252.226 0.339 0 40 CCAB COC(=O)C[C@@H]1C(=O)NC(=S)N1CCc1ccccc1 12848620 GQOJXWYTGVWNRH-LLVKDONJSA-N 292.360 0.878 0 40 CCAB NC(=O)Cn1cc(NC(=O)OCC(F)(F)F)cn1 48683444 INIDNNODRWAUPM-UHFFFAOYSA-N 266.179 0.479 0 40 CCAB in-vitro C[C@@H](CNC(=O)c1ccc[nH]c1=O)CN1CCCC1=O 49345271 MQHKILLHKYZMAJ-JTQLQIEISA-N 277.324 0.363 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)c2cccc3cnccc23)C1 39325682 UPQYXCQOFBBQBS-LLVKDONJSA-N 277.349 0.957 0 40 CCAB C[C@](O)(CNS(=O)(=O)c1cc(F)ccc1F)C(=O)O 90276827 GLHQBUMTONHSKR-JTQLQIEISA-N 295.263 0.079 0 40 CCAB CN1CCN(C(=S)NC(=O)/C=C/c2ccco2)CC1 19860535 KJTIWBUFDTYUOM-SNAWJCMRSA-N 279.365 0.941 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)C[C@@H]3CCCO3)CCO2)n1 83829865 QMJVYIXZVMDVNG-QWRGUYRKSA-N 294.355 0.836 0 40 CCAB COc1cc(F)ccc1N1CCN(S(C)(=O)=O)CC1 71909120 XXFSVLQDOVWUBM-UHFFFAOYSA-N 288.344 0.916 0 40 CCAB C[C@@H](O)C[C@@H]1COCCN1C(=O)NCc1ccn(C)c1 97095086 LVCSXVVZMAZRAY-DGCLKSJQSA-N 281.356 0.706 0 40 CCAB O=S(=O)(C[C@H](O)CO)c1ccc(Br)cc1 72263710 NCNUFMORZOQJAP-MRVPVSSYSA-N 295.154 0.576 0 40 CCAB CCNS(=O)(=O)N1C[C@H]2CCCN2C[C@@H]1CC 72298302 KZWYLFJLUAIBFG-WDEREUQCSA-N 261.391 0.399 0 40 CCAB CS(=O)(=O)[C@@H]1CCC[C@@H](NCCn2ccnc2)C1 94635458 QGCGIEHBAACCMW-VXGBXAGGSA-N 271.386 0.829 0 40 CCAB C[C@@H]1CCc2ccccc2N1CCC(=O)NC(CO)CO 97374771 AWSAYIKECOTDSE-GFCCVEGCSA-N 292.379 0.687 0 40 CCAB O=C(Cn1nc2n(c1=O)CCCCC2)N1CCCC1 32865663 GFHUHDJAHSIBGU-UHFFFAOYSA-N 264.329 0.394 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CN 218614416 YWTDIBYTBKXINR-TUAOUCFPSA-N 272.345 0.382 0 40 CCAB O=C(C1CCC1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1 238812494 AQJCGJUZFZBRGT-BETUJISGSA-N 288.347 0.949 0 40 CCAB CN(CCCC(=O)O)S(=O)(=O)c1ccc(N)cc1 42379800 KNHYLKWTSAYHAD-UHFFFAOYSA-N 272.326 0.754 0 40 CCAB Cc1ccnc(NC(=O)[C@H]2CS[C@@H](C)C(=O)N2)c1 227115447 HKCRZBDNQPDLEC-DTWKUNHWSA-N 265.338 0.949 0 40 CCAB CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)NC(C)(C)C 225404122 PTANEMHWZGESKG-NWDGAFQWSA-N 281.400 0.890 0 40 CCAB biogenic,in-vitro CCCn1cc(CNCCN2CCOCC2)cn1 227280650 OAOKRQFZUITRKZ-UHFFFAOYSA-N 252.362 0.715 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)n(C)n1 238917613 SROGGHFUZZEXDM-RTXFEEFZSA-N 279.340 0.795 0 40 CCAB O=C1CCCC2(CCN(C(=O)c3cnccn3)CC2)N1 96047396 QFWQMTKNXKWMPW-UHFFFAOYSA-N 274.324 0.752 0 40 CCAB Cn1ccc(NCC(=O)NC(=O)NCc2cccs2)n1 96496035 HRUJTTAZKNMFQA-UHFFFAOYSA-N 293.352 0.920 0 40 CCAB COc1ncc(CN2CCO[C@@H](c3cnccn3)C2)cn1 257265238 LXVKTSQQUSNRNK-CYBMUJFWSA-N 287.323 0.849 0 40 CCAB OCCn1cc(NCc2cnn(CC(F)F)c2)cn1 256049724 BDHXCJVNEQTTPB-UHFFFAOYSA-N 271.271 0.949 0 40 CCAB O=C(NC[C@H]1CCOC1)c1cnc2n(c1=O)CCS2 42725373 CGRHLTDFMVXHHX-MRVPVSSYSA-N 281.337 0.115 0 40 CCAB O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)C1(c2cccc(F)c2)CC1 585284384 HUJPUTTYJOOOSF-UPJWGTAASA-N 295.310 0.094 0 40 CCAB O=C(c1nc(=O)[nH][nH]1)N1CCc2c(Cl)cccc2C1 72292564 NADVYRTZDSEHHS-UHFFFAOYSA-N 278.699 0.950 0 40 CCAB O=C(NCCc1ccoc1)C(=O)Nc1cccnc1 90607428 ZJRWMNNDMYZABS-UHFFFAOYSA-N 259.265 0.972 0 40 CCAB COC(=O)[C@](C)(O)[C@H]1C[C@@H](OC(C)C)OCC1=O 253377478 XEXIPMYISVSJSK-MKPLZMMCSA-N 260.286 0.267 0 40 CCAB in-vitro CCOC(=O)c1[nH]c(=O)[nH]c1CNCc1ccco1 5473548 GJWSYTUYCYMHHA-UHFFFAOYSA-N 265.269 0.763 0 40 CCAB Cc1cc(C(=O)N2CCC3(CC2)OCCO3)on1 12848411 ULTGCAXWMZQYGZ-UHFFFAOYSA-N 252.270 0.962 0 40 CCAB CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO)O[C@@H]1OC(C)(C)O[C@@H]21 13410085 POORJMIIHXHXAV-SQQIUAQRSA-N 260.286 0.375 0 40 CCAB in-vitro CN1CCN(C(=O)c2cnc(-c3ccccc3)[nH]c2=O)CC1 19937282 ATXRCPKEMHNTIR-UHFFFAOYSA-N 298.346 0.825 0 40 CCAB CO[C@H](CNS(=O)(=O)c1cnn(C)c1)c1ccco1 206866526 NYLXDHBWPGRJCV-LLVKDONJSA-N 285.325 0.679 0 40 CCAB Cc1ccnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1 1888849572 YFQVWSJZEROKCH-UHFFFAOYSA-N 296.396 0.645 0 40 CCAB NC(=O)[C@@H]1CCCCN1Cc1nnc(C2CC2)o1 67457647 GEXAPUWRFBGTIC-VIFPVBQESA-N 250.302 0.787 0 40 CCAB O=c1cccnn1CC1CN(c2ncc(Cl)cn2)C1 585601555 FJRSYOTUVRIQJD-UHFFFAOYSA-N 277.715 0.823 0 40 CCAB CC[C@H](C)[C@H](N)C(=O)N1CCC(C(=O)NC)CC1 36136407 MTCPNDIZWWPMCG-ONGXEEELSA-N 255.362 0.344 0 40 CCAB Cc1ccc(N2C[C@H](C(=O)Nn3cnnc3)CC2=O)cc1 20367550 WEIWBBVDFROARS-LLVKDONJSA-N 285.307 0.710 0 40 CCAB CCOC(=O)C1=CNc2nnnn2[C@@H]1c1ccc(O)cc1 147193 RVXAFZCFONRYDL-LLVKDONJSA-N 287.279 0.841 0 40 CCAB COc1cc(CC[n+]2cc(O)on2)cc(OC)c1OC 1736140 UJSQDMAOEOYMGK-UHFFFAOYSA-O 281.288 0.936 0 40 CCAB OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@H]1O 4916274 PGEULCIODBNODW-DSYKOEDSSA-N 270.676 0.120 0 40 CCAB O=C(O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 798596 KUXBANZWEOFIOP-UHFFFAOYSA-N 285.321 0.935 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@@H]1Cc2ccccc2CN1 34679208 FSPXOBSQJVYQGR-KGLIPLIRSA-N 260.337 0.996 0 40 CCAB CC[C@@H](C(=O)O)N1CCN(c2ncccn2)CC1 35055804 BISKSGBLAWGUMD-JTQLQIEISA-N 250.302 0.462 0 40 CCAB Cc1ccc(OCC(=O)N2CCO[C@H](C(=O)O)C2)cc1 43702250 CYLFXMNEZPEBDC-LBPRGKRZSA-N 279.292 0.686 0 40 CCAB COc1cccc(CC(=O)NC[C@@H]2CCS(=O)(=O)C2)c1 44456608 GLISDRYOKAFAOB-LBPRGKRZSA-N 297.376 0.789 0 40 CCAB C[C@@H](NCC(=O)NC1CCOCC1)[C@@H](C)n1cccn1 69774064 BWHICAGTQZHYDO-VXGBXAGGSA-N 280.372 0.717 0 40 CCAB COc1ccc(N[C@H](C)C(=O)N2CCNC2=O)cn1 44790944 DSNCKVRPKUSZAZ-MRVPVSSYSA-N 264.285 0.442 0 40 CCAB CCS(=O)(=O)NCc1cccc(CS(C)(=O)=O)c1 58209017 PBHZAHAPEWYQQN-UHFFFAOYSA-N 291.394 0.671 0 40 CCAB COCC(=O)N1CCN(Cc2nnc(C(C)(C)C)o2)CC1 44950691 NLVQCRWCQPBAEO-UHFFFAOYSA-N 296.371 0.658 0 40 CCAB CCN(CC(N)=O)Cc1ccc(-n2cncn2)c(F)c1 48262791 ZOVYKNCTSIZKOR-UHFFFAOYSA-N 277.303 0.714 0 40 CCAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(=O)[nH]c1 16050783 QMAYVPNMMQPMHW-LLVKDONJSA-N 286.287 0.945 0 40 CCAB CC(=O)c1ccc(NC(=O)[C@H](C)N2CCNC(=O)C2)cc1 3420248 OQHMGELEFGRYDW-JTQLQIEISA-N 289.335 0.648 0 40 CCAB O=C(O)c1ccc(NC(=O)[C@H]2COCCO2)c(F)c1 63009008 AZZXJFOECIKJDK-SNVBAGLBSA-N 269.228 0.878 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNC[C@@H](O)CN1CCCC1 65474699 MKIIVKYRYHWOJN-CYBMUJFWSA-N 295.431 0.341 0 40 CCAB CCOCCN1CCN(C(=O)CN2CCCC2)CC1 69561921 RHOAEUCBWYRUND-UHFFFAOYSA-N 269.389 0.263 0 40 CCAB CCCCCCNC(=O)C(=O)NC[C@@H]1CCCO1 4549103 CUERJTWHBVAQMW-NSHDSACASA-N 256.346 0.978 0 40 CCAB COc1ccc(C)cc1-n1nnnc1SCCC(N)=O 7140146 DAFXJZBBARRXAV-UHFFFAOYSA-N 293.352 0.947 0 40 CCAB NC(=O)[C@@H]1COCCN1Cc1noc(C2CCCCC2)n1 92229221 NAZBGLWKFSLJMM-NSHDSACASA-N 294.355 0.803 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2cccc(F)c2)N1 8755382 UXAJKGPCLFXIMU-LBPRGKRZSA-N 291.282 0.268 0 40 CCAB Cc1cc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)[nH]n1 72269074 OHJOFUZRQXGGCT-CHWSQXEVSA-N 278.356 0.389 0 40 CCAB NC(=O)Cn1cc(C(=O)N2CCC[C@H]2C2CCCC2)nn1 79687831 NUGDEYPJLSYHQS-LBPRGKRZSA-N 291.355 0.558 0 40 CCAB CS(=O)(=O)N[C@H](CO)C[C@H](O)c1ccccc1 95436034 JRTDMNZQWFHWRK-QWRGUYRKSA-N 259.327 0.020 0 40 CCAB CN1CCO[C@@H](C(=O)N2CCOC3(CCCC3)C2)C1 95422729 KTJHTWSOKHXTPB-GFCCVEGCSA-N 268.357 0.489 0 40 CCAB COC[C@@H](C)N(C)C(=O)c1ccc(C)n(C)c1=O 95950710 JYNYLQKRJORKRD-SNVBAGLBSA-N 252.314 0.801 0 40 CCAB O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)CCc1ccncc1 75093511 ISACQTDWGDTMST-OLZOCXBDSA-N 273.336 0.894 0 40 CCAB O=C(NCCNc1ccccn1)N1CCOCC1 89883906 NMLDTXUJKJNHCE-UHFFFAOYSA-N 250.302 0.535 0 40 CCAB CC(=O)O[C@H]1[C@H](C)O[C@H](OC(C)=O)[C@H]1OC(C)=O 38978426 NXEJETQVUQAKTO-QPOCKEDLSA-N 260.242 0.158 0 40 CCAB COCC(=O)N1CCC[C@H](c2cccc(C(N)=O)n2)C1 72356553 CJOCSQHRVSMCAP-JTQLQIEISA-N 277.324 0.533 0 40 CCAB CCSCCCNC(=O)NCc1nnn(C)n1 225701915 AIYGVFZGJZFJSA-UHFFFAOYSA-N 258.351 0.153 0 40 CCAB COC(=O)[C@H](NCc1cccc(F)c1F)[C@H](C)O 191966377 MTQZTJSAQFDYLM-WRWORJQWSA-N 259.252 0.977 0 40 CCAB COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccn1C 96186223 AHBCAIHJKDEUKV-CHWSQXEVSA-N 292.383 0.632 0 40 CCAB O=C(NC1CCC1)[C@H]1CCC2(CN(c3nncs3)C2)O1 96078058 AEEIYSXSZPJXDY-SNVBAGLBSA-N 294.380 0.945 0 40 CCAB CC(=O)NC[C@@H]1CN([C@@H]2CCCC[C@@H]2O)CCO1 96485517 BHTDDLBZAFALAN-UPJWGTAASA-N 256.346 0.127 0 40 CCAB COC[C@@H](O)CN(C)[C@H]1CCN(c2ccccc2)C1=O 182655350 IDTKNVSBZAIXEW-KBPBESRZSA-N 278.352 0.731 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)CCc2cccs2)CCO1 257241248 HXHTWSBSVQILES-ZDUSSCGKSA-N 282.365 0.784 0 40 CCAB CN(c1cccnn1)[C@@H]1CC[C@@H]2CN(S(C)(=O)=O)C[C@@H]21 257294789 QVTGANLLBJQJIF-GRYCIOLGSA-N 296.396 0.583 0 40 CCAB COC(=O)[C@@H]1[C@H]2C[C@@H](CN2)N1C(=O)OC(C)(C)C 710676202 OCEUCRCQUNIZNQ-YIZRAAEISA-N 256.302 0.509 0 40 CCAB Cc1ccccc1C[C@@]1(CO)CN(S(C)(=O)=O)CCO1 585275684 ICNBFLSDFFNYKQ-AWEZNQCLSA-N 299.392 0.560 0 40 CCAB O=C(NCCN1CCOCC1)N1CCO[C@H]2CCC[C@@H]21 54540313 INJIKXMLVUJCTP-STQMWFEESA-N 283.372 0.282 0 40 CCAB O=C(C1CC1)N1CCN(C[C@H](O)c2ccco2)CC1 85436726 KYBVIGOROWOZBI-LBPRGKRZSA-N 264.325 0.867 0 40 CCAB COc1ccc(C[C@H](C)C(=O)N[C@H]2CNC[C@H]2OC)cc1 1548448048 IOVRUFBFBDISNL-TUKIKUTGSA-N 292.379 0.977 0 40 CCAB COC[C@@H](C)NC(=O)c1c(O)nc2sccn2c1=O 16689990 SKZCNNMZVRYVOW-ZCFIWIBFSA-N 283.309 0.226 0 40 CCAB O=C1C[C@H](C(=O)Nc2ccncc2)n2ncnc2N1 16989717 FCAAEZCZVCZRIH-MRVPVSSYSA-N 258.241 0.195 0 40 CCAB COc1ccc(O[C@H]2CCN(S(=O)(=O)C3CC3)C2)nn1 225442046 NQEFLXJRMGXJSL-VIFPVBQESA-N 299.352 0.431 0 40 CCAB NC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)OCCO2 112980242 IWZMOOMZGMUIRS-NSHDSACASA-N 262.309 0.908 0 40 CCAB CS(=O)(=O)N1CCC[C@H](Oc2ncccn2)C1 575604925 HZFVPFMBFKZLLU-VIFPVBQESA-N 257.315 0.279 0 40 CCAB CCN(CC)S(=O)(=O)c1c[nH]c(C(=O)N(C)C)c1 21768789 RBURXGYRCCUAJE-UHFFFAOYSA-N 273.358 0.747 0 40 CCAB CCCC[C@@H](NC(=O)[C@@H]1CCCN(C(N)=O)C1)C(=O)O 35410308 WTQTYIMNIDHHSZ-NXEZZACHSA-N 285.344 0.537 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)C3CC(O)C3)C[C@@H]2C1=O 1565553596 FRGQNGLCUTVTFA-KPFVRQRISA-N 280.368 0.330 0 40 CCAB COc1cccc(NC(=O)C(=O)NCCCN(C)C)c1 4583720 MXICCLOQUBJJEK-UHFFFAOYSA-N 279.340 0.702 0 40 CCAB CC(C)NC(=O)[C@@H]1CCc2c(C(=O)N3CCC3)ncn2C1 2055715730 FCKZFFILNIKHSQ-LLVKDONJSA-N 290.367 0.816 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@@H](O)c2ccc(C)o2)no1 49026898 BADAUQAKFFYLET-SECBINFHSA-N 293.279 0.673 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@@H](Oc2ccnc(C)n2)C1 575610150 TZMREHJRYUASSG-GFCCVEGCSA-N 292.339 0.291 0 40 CCAB CCOC(=O)Cn1c(=O)c2ccccc2n(C)c1=O 48703 VFHVSLZCBKZJMV-UHFFFAOYSA-N 262.265 0.263 0 40 CCAB C[C@@]1(NC(=O)c2cccnc2)CCS(=O)(=O)C1 37077256 PCIHVTMOGVJMFV-LLVKDONJSA-N 254.311 0.389 0 40 CCAB O=C(NC(=S)N1CCOCC1)c1cccnc1 347433 JRNFLKBXTZGBCP-UHFFFAOYSA-N 251.311 0.429 0 40 CCAB O=C(Nc1cccc(O)c1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 3851304 CFHYIRNNPSJJFF-KXNHARMFSA-N 275.260 0.985 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)C(C)C 32870404 AGAOBNUIFTXFQF-MRVPVSSYSA-N 267.329 0.465 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cccnc2)C1 41618534 XRHMFOYWIQZKPS-LLVKDONJSA-N 297.380 0.483 0 40 CCAB C[C@@H]1CN(C(=O)NCCc2cnn(C)c2)C[C@@H](C)O1 46995068 QOAVJVBESKGVCW-GHMZBOCLSA-N 266.345 0.781 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(C2CC2)n1C 16926930 WNSOLYCHDJSJAD-LURJTMIESA-N 283.357 0.629 0 40 CCAB Cn1c(=O)n(CCC(=O)O)c(=O)c2c3c(sc21)CCC3 12322104 ZZJZUTCXJWBROI-UHFFFAOYSA-N 294.332 0.725 0 40 CCAB CC(C)C[C@H](NC(=O)[C@@H]1CCCN(C(N)=O)C1)C(=O)O 37430977 IZKCNDZCMWAUPF-ZJUUUORDSA-N 285.344 0.393 0 40 CCAB O=C1O[C@@H]2C[C@@H]1N(C(=O)c1cc3ccccc3oc1=O)C2 101453126 KBJUQXMJBJEHCZ-KOLCDFICSA-N 285.255 0.933 0 40 CCAB CNCCCNCc1ccc2c(c1)n(C)c(=O)n2C 57364354 GUKLMWKCSQNGBP-UHFFFAOYSA-N 262.357 0.576 0 40 CCAB O[C@]12C[C@@H]([C@@H]3CO[C@@H]1O3)n1c(nc3ccccc31)N2 100953105 QGHPNPRMVWMCGJ-MEWQQHAOSA-N 259.265 0.837 0 40 CCAB CCOC(=O)C1=C(CN2C[C@H](C)O[C@@H](C)C2)NC(=O)NC1 25784865 KLDXLVKUNAKKHP-UWVGGRQHSA-N 297.355 0.226 0 40 CCAB CC1CCN(S(=O)(=O)N(C)Cc2cnn(C)c2)CC1 44303561 UYQKWZAAKAGWBH-UHFFFAOYSA-N 286.401 0.829 0 40 CCAB Cc1cc(CN(C)CC(=O)N[C@@H]2CCCCNC2=O)no1 44937751 JGZQPXLOEOXGAF-GFCCVEGCSA-N 294.355 0.200 0 40 CCAB Cc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)nc1 58342594 PIPKCSZXHQKBFA-UHFFFAOYSA-N 286.357 0.067 0 40 CCAB Cn1ccnc1SCCN1C(=O)NC(C)(C)C1=O 28008602 YXZHDKMPXOLMKX-UHFFFAOYSA-N 268.342 0.843 0 40 CCAB CCOc1cccc(CNCC(=O)O)c1OCC(=O)O 62716988 RCSRZONAMZAZKH-UHFFFAOYSA-N 283.280 0.723 0 40 CCAB CN(CC(=O)NC(C)(C)C)C(=O)N[C@@H]1CCCCNC1=O 45671361 XTLXRLUCEBIXNC-SNVBAGLBSA-N 298.387 0.211 0 40 CCAB O=C(NCCc1cccs1)N[C@H]1CCS(=O)(=O)C1 48728694 MEAHZOIBOOYPHK-VIFPVBQESA-N 288.394 0.777 0 40 CCAB C[C@H]1CN(C(=O)CN[C@H](C)Cn2cccn2)CCO1 69437961 ISDZRYHCUOLHBN-NEPJUHHUSA-N 266.345 0.109 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC[C@@](C)(C(=O)O)C1 62912991 FOACHTCLEIFSSQ-CYBMUJFWSA-N 265.313 0.974 0 40 CCAB COc1ccc(CCNc2cn[nH]c(=O)n2)cc1OC 5009611 OCQAWNVRCJHHNO-UHFFFAOYSA-N 276.296 0.837 0 40 CCAB Cc1cnn(C2CN([C@@H](C)C(=O)NC[C@H]3CCCO3)C2)c1 69599032 ILVOQWANIVEQLO-GXTWGEPZSA-N 292.383 0.732 0 40 CCAB Cc1ncncc1C(=O)NCCN1C[C@@H](C)O[C@H](C)C1 65449462 ZSFHDUAKERREGY-GHMZBOCLSA-N 278.356 0.624 0 40 CCAB CCN(C)CCNC(=O)[C@H]1CC(=O)N(CC2CC2)C1 65403873 WSRDMQXKVBLEMF-LBPRGKRZSA-N 267.373 0.313 0 40 CCAB COCCNC(=O)CN1CCC[C@H]1[C@H]1CCCN1C(C)=O 69738770 BURNCEMTUVQYIB-UONOGXRCSA-N 297.399 0.224 0 40 CCAB Cc1ccc(NS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 4521955 JCQDYEUAEHGXRI-LLVKDONJSA-N 289.378 0.924 0 40 CCAB COC[C@]1(C)NC(=O)N(CC(=O)Nc2ccccc2)C1=O 66084117 NLQLENJKXATEDQ-AWEZNQCLSA-N 291.307 0.582 0 40 CCAB CS(=O)(=O)c1ccccc1C(=O)O[C@@H]1CCOC1=O 5534965 QAXDCLGKFSXXNF-SECBINFHSA-N 284.289 0.562 0 40 CCAB CCO[C@H](CC)C(=O)N1CCN(C[C@@H](C)O)CC1 69978060 KWOMKUCPIUGCBQ-VXGBXAGGSA-N 258.362 0.327 0 40 CCAB C[C@@H]1Sc2ccc(C(=O)OCC(N)=O)cc2NC1=O 8716452 QDHCUZWXVBAUMT-LURJTMIESA-N 280.305 0.761 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(S(C)(=O)=O)cc1 7645141 MHCLWJJTVDZFFW-SECBINFHSA-N 298.364 0.345 0 40 CCAB NCCNCC(=O)NC12CC3CC(CC(C3)C1)C2 19367280 RIOHIAXJKHZMEB-UHFFFAOYSA-N 251.374 0.620 0 40 CCAB Cc1cc(N[C@H]2CCc3nc(C)nn3C2)n2ncnc2n1 72288434 UTWCHXXKRBVDPO-JTQLQIEISA-N 284.327 0.760 0 40 CCAB O=C1CC[C@H](CNS(=O)(=O)c2ccccc2Cl)N1 71914604 MKXNKTMRMBTXKE-MRVPVSSYSA-N 288.756 0.897 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)CC[C@H]1NC(=O)NC1=O 97664529 BTAABAGHIIEOAS-WCBMZHEXSA-N 279.296 0.315 0 40 CCAB CCc1ccccc1C(=O)NCC(=O)N1CCOCC1 95989251 INBAHWGUYLQYJU-UHFFFAOYSA-N 276.336 0.838 0 40 CCAB COC(=O)[C@@H](OC(=O)[C@@H]1CCC(=O)NC1)C(C)C 95954564 MFBLODCXSDBNIO-SCZZXKLOSA-N 257.286 0.253 0 40 CCAB O[C@H]1COC[C@H]1N1CCN(c2ccc(F)cc2)CC1 32918438 XPOIHAAJBOHFLR-KGLIPLIRSA-N 266.316 0.707 0 40 CCAB O=C(Nc1nc2ccccc2[nH]1)N[C@H]1CCS(=O)(=O)C1 44892465 INWKYTHNRXCRAU-QMMMGPOBSA-N 294.336 0.872 0 40 CCAB COC(=O)c1ccc([C@@H]2CN(C(C)=O)CCN2)cc1 72344002 IZNRNLNQYOMIPW-ZDUSSCGKSA-N 262.309 0.966 0 40 CCAB c1coc(C2=NN=C(N3CCNCC3)SC2)c1 38478399 NVMWDEOKBWEGHR-UHFFFAOYSA-N 250.327 0.992 0 40 CCAB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)CO)cc1 218495169 DFKMVCJFEHZUEU-MELADBBJSA-N 283.393 0.839 0 40 CCAB Cc1ccc(CN2C(=O)CNC(=O)[C@@H]2[C@@H](C)O)cc1F 72233595 MBJPJINVEVCMTI-RNCFNFMXSA-N 280.299 0.342 0 40 CCAB COc1ccc(N2C(=O)[C@@H](C)NC2=S)cc1CO 48707909 YKPVEXLGLKHYNE-SSDOTTSWSA-N 266.322 0.797 0 40 CCAB COc1cccc(OCC(=O)N[C@@H]2C[C@@H](CO)[C@H](O)C2)c1 85468925 JTEUVKCZUGWGPI-MISXGVKJSA-N 295.335 0.322 0 40 CCAB O=C(CCc1nc(-c2ccncc2)no1)N=c1[nH]cc[nH]1 96118304 YAUIAFFMQBFWBA-UHFFFAOYSA-N 284.279 0.848 0 40 CCAB COC[C@H]1c2nnn(CC3CC3)c2CCN1C(=O)N(C)C 96060580 ZMPAKDIISGTKOV-LBPRGKRZSA-N 293.371 0.915 0 40 CCAB C[C@H]1CN(CCn2c(-c3ccccn3)noc2=O)CCO1 331969955 UJYKAZMGRFQPNX-NSHDSACASA-N 290.323 0.619 0 40 CCAB COCC(=O)N[C@H]1COCCC12CCN(C(C)=O)CC2 96219717 WGHWUFZEHDDQLJ-LBPRGKRZSA-N 284.356 0.167 0 40 CCAB Cc1noc(C)c1CNC[C@@H]1Cn2nnc(C)c2CO1 96199148 ASMNOAYREACJNJ-LLVKDONJSA-N 277.328 0.880 0 40 CCAB CC(C)CCN1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCOCC2)C1 96253249 JNGIBTQYRBTVMG-QLFBSQMISA-N 296.411 0.981 0 40 CCAB Cc1nc(C)n(CC(=O)N[C@H](C)C(=O)N2CCCCC2)n1 96475562 AGJUDYQGARCEND-SNVBAGLBSA-N 293.371 0.412 0 40 CCAB Cc1ccccc1CS(=O)(=O)N1CC(CO)C1 96012555 FPMVKOQXTZCJQC-UHFFFAOYSA-N 255.339 0.749 0 40 CCAB CN(C)C(=O)COC[C@]12COC[C@H]1CN(C1CCCC1)C2 96108711 NUAUKNRDEWTREK-CJNGLKHVSA-N 296.411 0.982 0 40 CCAB COCC(=O)N1CC[C@]2(CCN(c3cnn(C)c3)C2=O)C1 96159582 YPEWJCHDKRAODI-AWEZNQCLSA-N 292.339 0.022 0 40 CCAB C[C@H](NS(=O)(=O)N(C)C)[C@@H](O)c1c(F)cccc1F 96483565 RKUWSZHWGNQQQX-WRWORJQWSA-N 294.323 0.783 0 40 CCAB O=C(c1ncccn1)N1CCOC[C@H]1c1ccn[nH]1 257297497 RHMVXMDZIQNDNO-JTQLQIEISA-N 259.269 0.413 0 40 CCAB Cc1noc(C)c1CCC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257321178 WALHFLFQGVXKQF-ZFWWWQNUSA-N 294.351 0.976 0 40 CCAB CO[C@H]1CN(CC(=O)N2CCCC2)CC[C@@]12CCCO2 257234145 GSJFBFAYPWXWDZ-ZFWWWQNUSA-N 282.384 0.879 0 40 CCAB Cc1ccc(CC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)s1 257298510 RMAJXXPDQRQXMH-VXGBXAGGSA-N 268.382 0.732 0 40 CCAB CC1(C)C[C@@H]2CN(C(=O)[C@@H](N)CCCCN)CC[C@@H]2O1 585286988 YQEWOUPFEMWATQ-AGIUHOORSA-N 283.416 0.859 0 40 CCAB CC(C)C(=O)N1Cc2cncn2[C@H](C(=O)NCC2CC2)C1 585096002 XSKDEKLDJRCZAH-ZDUSSCGKSA-N 290.367 0.949 0 40 CCAB CCc1ccc(CN2[C@@H](C)[C@H](O)[C@H](O)[C@H]2CO)cc1 585294493 GWKKFEUBIFCZMH-OADPDTJPSA-N 265.353 0.536 0 40 CCAB COCCNC(=O)N[C@H](C)C(=O)NCc1ccccc1 48922340 SQEFBUJCDBKPPQ-LLVKDONJSA-N 279.340 0.637 0 40 CCAB Cc1cnn(CCC(=O)N2CCN(C[C@H](C)O)CC2)c1 71871343 JMUXPBDBHQLQLW-ZDUSSCGKSA-N 280.372 0.107 0 40 CCAB CC(C)C[C@@H](C(=O)O)N1CCCN(S(C)(=O)=O)CC1 578778018 DKXUHAKLESONHY-NSHDSACASA-N 292.401 0.453 0 40 CCAB Cc1noc(CCNC(=O)c2cccc(C(=O)O)n2)n1 224727422 AZDVOHYJWNYMOT-UHFFFAOYSA-N 276.252 0.444 0 40 CCAB NCC(=O)N[C@H]1CCC[C@@]2(CCCCOC2)[C@@H]1O 1547139888 LLPVXCZKLMJDEF-CYZMBNFOSA-N 256.346 0.162 0 40 CCAB CS(=O)(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 4270406 NFSPCXLSUDVSSH-UHFFFAOYSA-N 266.322 0.893 0 40 CCAB COc1c(C)c(OC[C@H](O)C(C)(C)O)cc2c1CNC2=O 225461195 FWZSWYCCQVYQJG-LBPRGKRZSA-N 295.335 0.758 0 40 CCAB biogenic,in-vitro Cn1ccc2ccn(CCNC(=O)[C@@H]3CCOC3)c(=O)c21 575608825 VYNMZGLBAVUXEI-GFCCVEGCSA-N 289.335 0.493 0 40 CCAB O=C1CC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN12 27519782 SNRTZFZAFBIBJP-NSHDSACASA-N 298.339 0.821 0 40 CCAB Cc1cc(NC(=O)CN2CCC3(CC2)OCCO3)no1 28077150 GMVXUURNIXTYCD-UHFFFAOYSA-N 281.312 0.760 0 40 CCAB COc1nccn2c(CNC(=O)c3ccc(C)nc3)nnc12 244970110 HKHMWGCEXXPZPF-UHFFFAOYSA-N 298.306 0.766 0 40 CCAB COc1ccc(O)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 48775411 KSKOEKSYWGVZJH-MRVPVSSYSA-N 285.321 0.318 0 40 CCAB CCS(=O)(=O)NCc1nnnn1C1CCCCC1 10594637 OOKUFXARXZVPDP-UHFFFAOYSA-N 273.362 0.618 0 40 CCAB CCCNC(=O)CSc1ncnc2c1nnn2CC 13532234 DNJYKLOYJJPHQS-UHFFFAOYSA-N 280.357 0.860 0 40 CCAB CO[C@H](C(=O)N1CCO[C@H](C(=O)O)C1)c1ccccc1 50437337 AUEDCAPYVIZTSM-RYUDHWBXSA-N 279.292 0.686 0 40 CCAB COc1ccccc1COC[C@@H](O)CN1CCOCC1 40459197 UWWYJYZCDNTZOW-AWEZNQCLSA-N 281.352 0.905 0 40 CCAB CN(CC(N)=O)CC(=O)Nc1cc(F)ccc1F 40539617 XLBYOTXHRLTCQH-UHFFFAOYSA-N 257.240 0.320 0 40 CCAB CCNC(=O)CSc1nn(-c2ccccc2)c(=O)[nH]1 32871485 CWPKEJIIROONGB-UHFFFAOYSA-N 278.337 0.789 0 40 CCAB COC(=O)c1ccc(CNC(=O)c2ccc(O)nn2)cc1 32999833 BOMUZEIHUVMINB-UHFFFAOYSA-N 287.275 0.899 0 40 CCAB O=C(NCCO)C(=O)Nc1ccc(Cl)cc1F 9993211 ZTFHYNDNDKJCAE-UHFFFAOYSA-N 260.652 0.526 0 40 CCAB COC(=O)[C@@H](CN1CCN(C)CC1)[C@H](O)c1ccncc1 22924176 PMPOLYPXINZKOK-UONOGXRCSA-N 293.367 0.152 0 40 CCAB COc1ccc(S(=O)(=O)N(C)[C@H]2CCNC2)cc1F 71310312 PETMGKKXXJQSTB-VIFPVBQESA-N 288.344 0.817 0 40 CCAB CCNC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 113939190 VXEDLXXBAUAQKO-UHFFFAOYSA-N 292.307 0.867 0 40 CCAB CCOC(=O)C(=O)c1c(C(=O)OCC)noc1C 117739306 WLVRERDAOZUYKQ-UHFFFAOYSA-N 255.226 0.906 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)c2cn(-c3ccccc3)nn2)C1 62118218 MEFMALHOBWMXSB-SNVBAGLBSA-N 286.291 0.814 0 40 CCAB Cc1nc(NC(=O)[C@@H](C)N2CCNC(=O)C2)sc1C 26900230 CUBXJPSJWLHRJD-MRVPVSSYSA-N 282.369 0.519 0 40 CCAB COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCC1 67870737 OWTUSPKSCZXGFP-SOUVJXGZSA-N 295.427 0.555 0 40 CCAB biogenic,in-vitro CNS(=O)(=O)c1cc(/C=C/C(=O)O)ccc1OC 3374953 YSFRYNKVRNUFKR-GQCTYLIASA-N 271.294 0.701 0 40 CCAB COc1ccc(C(=O)Nc2nc(CC(N)=O)cs2)cn1 12920579 VYJCEBPFRMRRHJ-UHFFFAOYSA-N 292.320 0.827 0 40 CCAB CN(C)C(=O)NC[C@@H]1CO[C@@H]2CN(C3CCOCC3)C[C@@H]21 306143464 YCVCNAOQXURHHY-MRVWCRGKSA-N 297.399 0.383 0 40 CCAB Cc1nc(S(=O)(=O)N[C@@H]2CCCN[C@@H]2C)cn1C 91496860 IJKAQMYCTVIHIH-PSASIEDQSA-N 272.374 0.147 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(CCS(C)(=O)=O)CC1 69655749 WCYGBKYNVCDNFH-GFCCVEGCSA-N 292.445 0.056 0 40 CCAB COc1ccc(CN2C(=O)NC(=O)C2=O)cc1OC 5527326 JQVAZQVKCFBUDY-UHFFFAOYSA-N 264.237 0.282 0 40 CCAB COCCN1CCN(Cc2nnc(C(C)C)o2)CC1 69780287 OQRJTGQIZRUUBI-UHFFFAOYSA-N 268.361 0.957 0 40 CCAB C[C@@H](SCCS(C)(=O)=O)C(=O)N1CCCC1 69701307 CWRCWDRXXKYJMO-SECBINFHSA-N 265.400 0.775 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccsc2)C1 7546930 QHLCSGMGNADDHE-VIFPVBQESA-N 296.348 0.629 0 40 CCAB O=c1c2ccccc2nnn1CSc1ncn[nH]1 7603890 UWETYEBANFZHAI-UHFFFAOYSA-N 260.282 0.659 0 40 CCAB O=C(NCCS(=O)(=O)NCC1CCC1)c1ccccn1 68496804 OAPQLYZBZGRLDN-UHFFFAOYSA-N 297.380 0.531 0 40 CCAB O=C(CO)N1CCC[C@H](S(=O)(=O)Nc2ccccc2)C1 96005212 SWKXYRHIXFLLCR-LBPRGKRZSA-N 298.364 0.412 0 40 CCAB Cc1cnn(CCNCc2cccc(OCC(N)=O)c2)c1 72253158 SHAKFIWUDVLQNU-UHFFFAOYSA-N 288.351 0.845 0 40 CCAB CCOC(=O)Nc1cc(C2=N[C@@H](C(=O)OC)CO2)ccn1 72233642 RBEHGVOMQOBSJW-SECBINFHSA-N 293.279 0.968 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@@H]1CCOc2ccccc21 88374486 FPIWMBRSJCGPGQ-VXGBXAGGSA-N 291.303 0.865 0 40 CCAB C[C@@H](C(=O)NC[C@H]1CCCO1)N(C)CC(F)F 95978681 CXEBQDPENDICCZ-DTWKUNHWSA-N 250.289 0.867 0 40 CCAB CC[C@H](C)[C@H](CO)NC(=O)c1ccc(OC)nn1 95983337 DPMSXLZZTXKUEE-WPRPVWTQSA-N 253.302 0.622 0 40 CCAB COCCn1nc(C(=O)N2CCCC[C@@H]2C)ccc1=O 41951303 FUXPZOLLEWYMJV-NSHDSACASA-N 279.340 0.904 0 40 CCAB C/C=C(\C)C(=O)O[C@H]1CCC(=O)O[C@@H]1/C=C/[C@H](O)[C@@H](C)O 35459198 WEDIEMBZPFJDNC-WQCJJFHPSA-N 298.335 0.868 0 40 CCAB biogenic,in-vitro c1nc(N2CCOCC2)ncc1CNCC1CCNCC1 62718477 QRGWZGDOBMMJJU-UHFFFAOYSA-N 291.399 0.402 0 40 CCAB COc1ccc([C@H]2[C@@H](C(=O)O)[C@@H]2S(C)(=O)=O)cc1 218076036 RURCMSYKQOWKGP-HBNTYKKESA-N 270.306 0.906 0 40 CCAB CN1C(=O)N(CC(=O)NC2CC2)c2cccnc2N1C 72389540 RBZLPZSXTWFVAS-UHFFFAOYSA-N 275.312 0.583 0 40 CCAB CC(=O)N1CCCN(c2cc(C3CNC3)nc(C)n2)CC1 72365216 UTTBXYSGJQQFKV-UHFFFAOYSA-N 289.383 0.530 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2C1C1C=CC=CC=C1 45070962 ACWROOJBXBUYHQ-FUNVUKJBSA-N 269.304 0.929 0 40 CCAB Cc1cccc(NC(=O)CCNC(=O)c2ccnn2C)n1 96192376 UIGNWLCOJPSGNO-UHFFFAOYSA-N 287.323 0.882 0 40 CCAB COCC(=O)N1CC[C@@]2(CCCN(c3ncccn3)C2)C1 96158282 JPYLINXFRNKGDM-HNNXBMFYSA-N 290.367 0.942 0 40 CCAB CCS(=O)(=O)CN1C(=O)c2ccccc2C1=O 143196092 DFGQWGGIVZLKOE-UHFFFAOYSA-N 253.279 0.675 0 40 CCAB C[C@H]1CN=C(N2CCN(C(=O)Cn3cccn3)CC2)S1 96443749 NCDCQLYZICQQSE-NSHDSACASA-N 293.396 0.519 0 40 CCAB NC(=O)[C@H]1CC[C@H](CNc2ncc(Cl)cn2)O1 96469546 YGZBRFYCMFGSBE-HTQZYQBOSA-N 256.693 0.575 0 40 CCAB C[C@@]1(c2ncc(CNS(C)(=O)=O)cn2)CCCCO1 257280928 OMZGDIOYXCOPNY-LBPRGKRZSA-N 285.369 0.942 0 40 CCAB Oc1cc(CC[C@H]2CN(Cc3cc[nH]n3)CCO2)ncn1 257313261 UROOBSKEQKVLBK-ZDUSSCGKSA-N 289.339 0.739 0 40 CCAB O=C(c1ncccn1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257258461 KTZSQZCSYUFADN-CHWSQXEVSA-N 285.303 0.741 0 40 CCAB COc1ccc(C(=O)N2CC(Nc3ncccn3)C2)cn1 253473499 VPXRHAJBSUNJLY-UHFFFAOYSA-N 285.307 0.817 0 40 CCAB C[C@@H](C(=O)N1CCc2sccc2C1)n1c(=O)ncn1C 283532180 XGACHOMPOFQIOK-VIFPVBQESA-N 292.364 0.789 0 40 CCAB CS(=O)(=O)N1CCN(Cc2cccc(N)c2)CC1 57557377 LZIYUGFBSGFVIP-UHFFFAOYSA-N 269.370 0.346 0 40 CCAB CC[C@@H](C)[C@@H](Nc1cc(C)nc2ncnn12)C(N)=O 84721400 PXYGLPIAVUSNFV-GMSGAONNSA-N 262.317 0.745 0 40 CCAB COCC[C@@](C)(O)CNS(=O)(=O)c1cccc(F)c1 178736725 NIZGTVBFAFALMK-GFCCVEGCSA-N 291.344 0.892 0 40 CCAB O=C(Cn1ncccc1=O)N1Cc2ccccc2C1 244975266 IIRSAXGFLFCDII-UHFFFAOYSA-N 255.277 0.786 0 40 CCAB Cc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1 5154578 ALYAYQSGCIHMJG-UHFFFAOYSA-N 260.297 0.468 0 40 CCAB O=C(CCn1nnc2ccccc2c1=O)N1CCOCC1 5246925 ADZHRLBYYBKYPT-UHFFFAOYSA-N 288.307 0.040 0 40 CCAB CC1(C)O[C@H]2CO[C@@]3(CNO)OC(C)(C)O[C@@H]3[C@@H]2O1 5742084 NYZLPOJPONCKGW-HAYRHPOISA-N 275.301 0.363 0 40 CCAB NC(=S)NN[C@@H](SCC(=O)O)c1ccccc1 16758401 NNAYHDOXWLXEMK-VIFPVBQESA-N 271.367 0.841 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncnc4ncccc34)C[C@@H]2C1=O 1888843264 RJHFWXZHDYMJJS-AOOOYVTPSA-N 283.291 0.076 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(Cc3ccc(F)cn3)C[C@@H]21 2037981099 UWWQHIOWZCSFTL-FZMZJTMJSA-N 293.342 0.900 0 40 CCAB O=C1CC2(CCN(C(=O)Cc3ccncc3)CC2)CN1 65432552 XTEZRTJPLFLSIE-UHFFFAOYSA-N 273.336 0.753 0 40 CCAB CN1CCC[C@]2(C1)CN(C(=O)C1(F)CC1)CCO2 1565545478 GYQGDNFDSHUDQC-LBPRGKRZSA-N 256.321 0.812 0 40 CCAB COc1cc(C(=O)N2C[C@H]3[C@@H](C2)OCCN3C(C)C)on1 1565550222 UZJXMHNKXYUUEI-CMPLNLGQSA-N 295.339 0.617 0 40 CCAB NC(=O)CSc1nnc(NC(=O)C2CC2)s1 7387949 BSUUFDQYGWDDLO-UHFFFAOYSA-N 258.328 0.464 0 40 CCAB COCC(=O)N[C@@H]1CCc2onc(CN3CCCC3)c2C1 2055738654 HNHDCMCGPPEHFD-LLVKDONJSA-N 293.367 0.890 0 40 CCAB COCC(=O)N1C[C@@H]2COC[C@]2(COc2ccccn2)C1 2055714575 ITNMBICYAYGNQO-DOMZBBRYSA-N 292.335 0.582 0 40 CCAB COC(=O)CCn1ccn(-c2ccc(F)cc2)c(=O)c1=O 1775971374 NNDJHZALOODDMT-UHFFFAOYSA-N 292.266 0.701 0 40 CCAB O=C(Cn1ncccc1=O)Nc1nc2ccccc2[nH]1 38547189 PJRDFUWZPOOXAT-UHFFFAOYSA-N 269.264 0.758 0 40 CCAB O=C(Cc1ccc(F)cc1)NC[C@]1(OCCO)CCOC1 617717674 KVWRHGKMHMJALM-OAHLLOKOSA-N 297.326 0.652 0 40 CCAB NC(=O)[C@@H]1CCCN(c2cc(Cl)nc(N)n2)C1 40490491 LYHRQOBYNUDBCF-ZCFIWIBFSA-N 255.709 0.414 0 40 CCAB CCC[C@@H]1C[C@](C)(C(=O)Cn2nc(O)ccc2=O)OC1=O 181050 OYHXDPMAFYHDNG-YMTOWFKASA-N 294.307 0.640 0 40 CCAB COc1ccc(F)cc1[C@H](C)NC(=O)[C@@H]1C[C@H](O)CN1 37043574 WSPIYGYIVBKHAH-PEXQALLHSA-N 282.315 0.734 0 40 CCAB CCCC[C@@](O)([C@H](NC=O)C(=O)OC)C(F)(F)F 3194831 SCBLWFHVCZXNOX-VXNVDRBHSA-N 271.235 0.758 0 40 CCAB NCCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 41127986 DEZOBKXARDOVKG-GFCCVEGCSA-N 261.325 0.110 0 40 CCAB CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OC 7457503 VMDWVEQSTUZGDV-UHFFFAOYSA-N 273.292 0.909 0 40 CCAB C[C@H](NC(=O)c1cscn1)[C@@H](C)N1CCOCC1 104600632 AVJZNOYLLUNYLP-VHSXEESVSA-N 269.370 0.982 0 40 CCAB C[C@@H](OC(=O)[C@@H](C)Oc1ccccc1)C(=O)NC(N)=O 8231936 OUZWUIGLTMHZIC-RKDXNWHRSA-N 280.280 0.581 0 40 CCAB O=C(O)CNC(=O)CCS(=O)(=O)c1ccccc1 12391195 ITFUXTQSCAWPFE-UHFFFAOYSA-N 271.294 0.051 0 40 CCAB Cn1c(=O)n(C)c2cc(N3C[C@@H](C(=O)O)CC3=O)ccc21 28526832 PRHPCBTYXMICEQ-QMMMGPOBSA-N 289.291 0.315 0 40 CCAB O=C(O)[C@@H]1C[C@H]1C(=O)NCCc1ccc2c(c1)OCCO2 37517467 CMKPIUOPFNLCRX-GHMZBOCLSA-N 291.303 0.837 0 40 CCAB Cn1nc2c(cc1=O)CN(Cc1nnsc1Cl)CC2 76064816 NSQNKZVQEWZGAE-UHFFFAOYSA-N 297.771 0.844 0 40 CCAB O=C(O)[C@@H]1C[C@H]1C(=O)NC1CCN(c2ncccn2)CC1 37793188 RZAQGAWCOOOPEQ-GHMZBOCLSA-N 290.323 0.282 0 40 CCAB C[C@@H](C(N)=O)S(=O)(=O)Cc1ccc(-n2cccn2)cc1 78758090 IAKKTCZMCDSIMF-JTQLQIEISA-N 293.348 0.661 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc(OC)cc1 1782715 GQXVSHGXTVUHPI-UHFFFAOYSA-N 252.270 0.396 0 40 CCAB CN(C)S(=O)(=O)c1ccc(-c2nnc(N)o2)cc1 26423868 GDHDQXBODKVNSQ-UHFFFAOYSA-N 268.298 0.569 0 40 CCAB O=C(NCCN1CCCS1(=O)=O)c1ccccc1O 58341173 DIFUYYVQSUIVDR-UHFFFAOYSA-N 284.337 0.158 0 40 CCAB CN(Cc1ccco1)C(=O)[C@H]1CCCN1S(C)(=O)=O 48236969 IUMVCIUUDDPZAA-LLVKDONJSA-N 286.353 0.662 0 40 CCAB CSc1ncccc1C(=O)NCC(=O)NC1CC1 36394630 XPJGOMBJUNIDBR-UHFFFAOYSA-N 265.338 0.812 0 40 CCAB COC[C@@H](C)NC(=O)c1cnc2ccccn2c1=O 48326024 DQFWASVDKLDDSF-SECBINFHSA-N 261.281 0.459 0 40 CCAB O=c1n(Cc2noc(C3CC3)n2)nnn1-c1cccs1 48872999 YDAMDYZKNMUYEI-UHFFFAOYSA-N 290.308 0.799 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)N1CCC[C@H](C2OCCO2)C1 69298883 XGKUJNGZKXBNNV-STQMWFEESA-N 298.383 0.319 0 40 CCAB C[C@H](Cc1c(F)cccc1F)NC(=O)c1n[nH]c(=O)[nH]1 49249359 POXYOVQIIQFGLF-ZCFIWIBFSA-N 282.250 0.737 0 40 CCAB O=C1C[C@@H](N(C(=O)c2ccc(F)c(F)c2)C2CC2)C(=O)N1 69373198 AGYPICKVSFEBOH-LLVKDONJSA-N 294.257 0.985 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CC[C@H]2CCCO2)CCO1 49871580 QZOCOBUWRQYXRB-NXEZZACHSA-N 257.286 0.258 0 40 CCAB Cc1nnc(CN2CCN(C[C@@H](O)C(C)(C)C)CC2)o1 69655207 QYUGCKLMQPAWTC-GFCCVEGCSA-N 282.388 0.903 0 40 CCAB CCN(CC)C(=O)[C@H]1CCCN1C(=O)[C@H]1CC(=O)N(C)C1 67616298 VIWIGHMFKINHGK-NWDGAFQWSA-N 295.383 0.324 0 40 CCAB COCCN1CCN([C@H](C)C(=O)Nc2cc(C)on2)CC1 19368169 ZMMBGTRNADNMLD-GFCCVEGCSA-N 296.371 0.574 0 40 CCAB CC(C)NC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 9390111 NJDVMQQYRSFOOQ-UHFFFAOYSA-N 275.308 0.877 0 40 CCAB CCc1n[nH]c(S(=O)(=O)C[C@@H]2CCCCO2)n1 83817288 YEEHGPGJTDYACJ-QMMMGPOBSA-N 259.331 0.710 0 40 CCAB COCCN(CC(=O)NCC(C)C)C(C)(C)CO 75094052 QIBIZIYXRSYUBX-UHFFFAOYSA-N 260.378 0.478 0 40 CCAB Cc1sc(=O)n(CCC(=O)Nc2ncnn2C)c1C 89558723 YINGASPERPDIRS-UHFFFAOYSA-N 281.341 0.684 0 40 CCAB COc1cccc(OC)c1C(=O)N[C@@H]1CCC(=O)NC1=O 89755035 PZYANUHSXBAVNC-MRVPVSSYSA-N 292.291 0.239 0 40 CCAB COc1cc(CNC[C@H](C)O)ccc1OCC(=O)O 62716917 MADJGZYDUZKDEL-VIFPVBQESA-N 269.297 0.629 0 40 CCAB Cc1ccc(N2C(=O)C=C(n3nc(C)nc3N)C2=O)cc1 30874355 BXMKFDCMNHVLTI-UHFFFAOYSA-N 283.291 0.891 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)C(=O)N1C(=O)OC(C)(C)C 34456685 MTLIHXONXHCHHY-BQBZGAKWSA-N 259.258 0.056 0 40 CCAB CN1C[C@H]2CN(Cc3nccs3)CCN2C1=O 77266822 SQSHJWBBAVWLDA-VIFPVBQESA-N 252.343 0.695 0 40 CCAB biogenic,in-vitro CNC(=O)[C@@]1(C)CN(C(=O)c2cccnc2)CCO1 72355821 OMHQQJRYHGSZMZ-CYBMUJFWSA-N 263.297 0.059 0 40 CCAB CCN(C(C)=O)C1CCN(C(=O)[C@@H](N)C(C)C)CC1 79417957 HHVCQAJNLUHMLV-ZDUSSCGKSA-N 269.389 0.829 0 40 CCAB CN(CC(=O)N1CCOCC1)Cn1ncsc1=S 78919578 GCIUTPAKCYIHAF-UHFFFAOYSA-N 288.398 0.422 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C(=O)O 218595477 PHVWBXUKFDLYLZ-QXEWZRGKSA-N 273.285 0.118 0 40 CCAB COC[C@@]1(C)NC(=O)N(CCC(F)(F)F)C1=O 77239414 JDMVQCGQPAICRC-MRVPVSSYSA-N 254.208 0.896 0 40 CCAB CN([C@H]1CCCN(c2ccccn2)C1)S(C)(=O)=O 78401359 DLZOCEGZVNRNJB-NSHDSACASA-N 269.370 0.942 0 40 CCAB COc1ccccc1OCCN(C)C(=O)[C@@H](C)N 41322270 IERMYOZYELIGKW-SNVBAGLBSA-N 252.314 0.880 0 40 CCAB CC(=O)N1CCN(C(=O)[C@H](C)n2cccn2)CC1 44667007 QSLKJVAGPGTELE-JTQLQIEISA-N 250.302 0.135 0 40 CCAB CCCCCN1CN=C(NS(=O)(=O)C(C)C)NC1 40387296 WAFGBKFYJDWUPI-UHFFFAOYSA-N 276.406 0.681 0 40 CCAB O=C(CCc1ccccc1)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85469084 RMQKWXWPNJWPNF-MGPQQGTHSA-N 263.337 0.867 0 40 CCAB Cc1ccc(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1C 222648548 FBOZMEDMDVTHFZ-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB Cn1cccc1[C@@H](O)CNC(=O)C(=O)Nc1ccccc1 75155141 UFWWNUXJXOEBIR-ZDUSSCGKSA-N 287.319 0.813 0 40 CCAB CN(Cc1nc([C@H]2CCOC2)no1)C1CCNCC1 96153555 SEHYHNFQHMJZAP-JTQLQIEISA-N 266.345 0.757 0 40 CCAB CCNC(=O)N1CC[C@@H](N2C(=O)[C@@H]3CCCN3C2=O)C1 239367098 AHJVQKXKGMKZHN-ZJUUUORDSA-N 280.328 0.217 0 40 CCAB CC(=O)N[C@H](Cc1c[nH]c2ccccc(=O)c12)C(=O)O 96295990 BNQKFYXFHDIERD-LLVKDONJSA-N 274.276 0.660 0 40 CCAB biogenic,in-vitro CN1CCO[C@@H]2CN(C(=O)C3CCSCC3)C[C@@H]2C1 96107945 JIYRUYHUZLDQSU-QWHCGFSZSA-N 284.425 0.919 0 40 CCAB CC(C)n1nnnc1Cn1cnn(C(C)(C)C)c1=O 97378372 HBHARNPHEYMYJF-UHFFFAOYSA-N 265.321 0.416 0 40 CCAB CNC(=O)c1nc2c(s1)CCN(C(C)=O)CC2 96264755 YEQPODBXRAHXJV-UHFFFAOYSA-N 253.327 0.450 0 40 CCAB COCCNC(=O)NCc1cccc(-n2cncn2)c1 96410707 JBBBGECTBGBMHN-UHFFFAOYSA-N 275.312 0.713 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccoc3)C[C@@H]2N1C 96182498 DMMMBUGNZZQROF-UTUOFQBUSA-N 277.324 0.170 0 40 CCAB CCS(=O)(=O)NCCn1cnc2sccc2c1=O 252508342 XKQRYMVRXYKFCF-UHFFFAOYSA-N 287.366 0.397 0 40 CCAB N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCOCC1 257233953 GRMHFGZCCAQCEY-KBXIAJHMSA-N 296.342 0.366 0 40 CCAB NC(=O)C1CCN(C(=O)/C=C/c2cccnc2)CC1 43084522 AEVYMRPLOOFTOM-ONEGZZNKSA-N 259.309 0.819 0 40 CCAB CN(C)C(=O)[C@]1(F)CCN(c2ncc(F)cn2)C1 585383325 BVRHMGFVMMRCRA-NSHDSACASA-N 256.256 0.622 0 40 CCAB CN(C)S(=O)(=O)N1CC[C@@H](S(=O)(=O)C(C)(C)C)C1 96103438 XTOZKFRBSRQEBJ-SECBINFHSA-N 298.430 0.080 0 40 CCAB CCCN[C@@H](CC(=O)Nc1cccnc1)C(=O)O 5258832 UUYLKEREVPZAPT-JTQLQIEISA-N 251.286 0.863 0 40 CCAB C1CO[C@H](CN2CCN(C[C@@H]3CCCO3)CC2)C1 19365946 HELLWHMNJKRRLE-KBPBESRZSA-N 254.374 0.962 0 40 CCAB CN(Cc1ccccc1)S(=O)(=O)CCC(=O)O 19982972 BMQRJHXUBVUMPR-UHFFFAOYSA-N 257.311 0.923 0 40 CCAB Nc1cc(N)nc(N2CCN(c3ccccc3)CC2)n1 19929548 RAUXPQQPVOBHMZ-UHFFFAOYSA-N 270.340 0.968 0 40 CCAB CCOCC(=O)N1CC[C@H](Oc2ccc(C)nn2)C1 225422537 HHIXLMXYPYNAQB-NSHDSACASA-N 265.313 0.801 0 40 CCAB CO[C@H]1[C@H](CNC(=O)c2cncnc2C)COC[C@H]1OC 643585487 PIJVIDPAAYWADE-RTXFEEFZSA-N 295.339 0.191 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1cc(=O)[nH]c2ccccc12 20736683 FLHDUOVRGSSKRR-QMMMGPOBSA-N 274.276 0.819 0 40 CCAB CN(C)c1cccc(C(=O)N2CCOC[C@H](CO)C2)c1 77392586 IGHHCIQEWFBQLL-LBPRGKRZSA-N 278.352 0.834 0 40 CCAB Cc1c(N(C)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 50864 UYABSNNEIZNDBI-UHFFFAOYSA-N 295.364 0.880 0 40 CCAB Cn1c(NCc2ccc(F)cc2F)cc(=O)n(C)c1=O 1968613260 SIFGXEHPVYPSJM-UHFFFAOYSA-N 281.262 0.974 0 40 CCAB O=C(N[C@@H]1CCCN(Cc2nnc3n2CCC3)C1)C1CC1 2086882024 YRXAFHJFSLRAOY-GFCCVEGCSA-N 289.383 0.715 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@@H](Oc2ncccn2)C1 575611423 XLQQWJDTMTZYCI-SECBINFHSA-N 277.284 0.075 0 40 CCAB CCN1CCN(C(=O)[C@@H]2CC(=O)N(C(C)(C)C)C2)CC1 20018201 OKQGTJIJDFHBHT-GFCCVEGCSA-N 281.400 0.798 0 40 CCAB Cc1cc(CS(=O)(=O)CC(=O)NCC2CC2)on1 40106147 QQMLPTFFUQESMQ-UHFFFAOYSA-N 272.326 0.424 0 40 CCAB Cc1cccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)n1 40497337 DCVOQZLQZIHIRU-UHFFFAOYSA-N 297.380 0.544 0 40 CCAB CC(C)[C@@H](NC(N)=O)C(=O)Nc1ccc(CCO)cc1 40715429 OTEPPPKABPPQIK-GFCCVEGCSA-N 279.340 0.853 0 40 CCAB C[C@@H]1CCCN(C(=O)Cn2nnc(-c3cccnc3)n2)C1 417037 SFLHCHKLEMVAAF-LLVKDONJSA-N 286.339 0.994 0 40 CCAB CCc1ccc(-n2c(O)c(C(C)=O)c(=O)[nH]c2=O)cc1 342265 JJHWGNLFCGTZFR-UHFFFAOYSA-N 274.276 0.996 0 40 CCAB CCC(CC)NC(=O)NC1CCN(CC(N)=O)CC1 32809179 UDNJZSPONPSCLX-UHFFFAOYSA-N 270.377 0.424 0 40 CCAB Nc1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 6804286 ZDLTXJRLGWBEOP-JTQLQIEISA-N 256.327 0.726 0 40 CCAB CN1C(=O)[C@@]23CCCN2C(=O)[C@@]1(C)SC(=N)S3 104193757 WSYIVMPUMCNBNJ-ZJUUUORDSA-N 271.367 0.908 0 40 CCAB Cc1ncncc1C(=O)N1CCC[C@H](n2cncn2)C1 75602554 ROKAJUYLZKZZHQ-NSHDSACASA-N 272.312 0.854 0 40 CCAB CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20244986 BVODJKLCVJJEQH-UHFFFAOYSA-N 289.332 0.185 0 40 CCAB O=C(CNC(=O)c1ccc(O)nn1)OCc1ccccc1 22738153 FPIBSONHUDAIHX-UHFFFAOYSA-N 287.275 0.655 0 40 CCAB CN(C)[C@H]1N(c2ccccc2)C(=O)[C@@H]2CCC(=O)N21 12413931 IEVGZINLOXFCKB-FZMZJTMJSA-N 259.309 0.869 0 40 CCAB COC(=O)C(=O)[C@@H](C(C)=O)C(=O)NCc1ccccc1 102962709 IOIJZIILEHAMOE-LLVKDONJSA-N 277.276 0.250 0 40 CCAB CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccoc3)C2)C1 108526247 XRKNXRPCKAFLEC-UHFFFAOYSA-N 298.364 0.824 0 40 CCAB O=S(=O)(C[C@H]1CCOC1)N1CCC[C@H]1Cn1ccnc1 107057116 IRSMCIFKUXICDF-STQMWFEESA-N 299.396 0.714 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)CN2CCCCCC2=O)CCO1 91293017 VHGXTQXVWPXJFO-NSHDSACASA-N 298.339 0.091 0 40 CCAB C[C@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)cc1 27761756 BDLPLIAZFYYIJF-JTQLQIEISA-N 292.339 0.519 0 40 CCAB CCCNC(=O)CNS(=O)(=O)N1CCC[C@@H](C)C1 27957298 YKHWPWNQZYRWQP-SNVBAGLBSA-N 277.390 0.079 0 40 CCAB CS(=O)(=O)c1ccc(Cn2cc(CCN)nn2)cc1 36719735 LOOFBKHYTKZUJV-UHFFFAOYSA-N 280.353 0.231 0 40 CCAB Cc1csc(CNC(=O)[C@@H](C)S(C)(=O)=O)n1 45877997 UTISBWWVLYGHGW-SSDOTTSWSA-N 262.356 0.501 0 40 CCAB CN1C(=O)c2ccc(C(=O)NC[C@@H]3CCCO3)cc2C1=O 12975729 IYGDILUATUPXNO-JTQLQIEISA-N 288.303 0.821 0 40 CCAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)S(C)(=O)=O 48903457 CRZUOXOVOJAKIX-MRVPVSSYSA-N 292.382 0.286 0 40 CCAB CCOC(=O)CCNC(=O)N1CCN(CC(C)C)CC1 13328240 OUQAMIVGTBZQSZ-UHFFFAOYSA-N 285.388 0.923 0 40 CCAB CN(CCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C1CC1 65443425 YPNXCQVGKKZMHI-GFCCVEGCSA-N 293.411 0.988 0 40 CCAB NC[P@@](=O)(O)[C@@H]1Cc2ccccc2[C@H]1C(=O)O 5477780 TVSBYGLGUHPQCV-NXEZZACHSA-N 255.210 0.966 0 40 CCAB CNC(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O 408610928 PCQIILSZTPHRRD-UHFFFAOYSA-N 274.317 0.333 0 40 CCAB CCc1nnc2n1CCN(Cc1nnnn1C1CC1)C2 72253012 JHPUEIVHGSZRTP-UHFFFAOYSA-N 274.332 0.178 0 40 CCAB Cc1cc(C)cc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 9503791 RNQPRVNKYGDUAF-GFCCVEGCSA-N 297.376 0.986 0 40 CCAB CN(C)CCN(C)S(=O)(=O)N1CCCCCC1 72313049 RTNDLGPJYGOCTM-UHFFFAOYSA-N 263.407 0.601 0 40 CCAB CC(C)NC(=O)N[C@@H](CC(N)=O)C1CCOCC1 84620561 QLVUHVATRZZIHB-JTQLQIEISA-N 257.334 0.365 0 40 CCAB CCCNC(=O)CN(C)Cc1ccnc(N(C)C)n1 95462494 FPNMCPWQWLRVBB-UHFFFAOYSA-N 265.361 0.501 0 40 CCAB CCOCCS(=O)(=O)NC[C@H](C)C(=O)OCC 84802740 HAJAHVRUTDCZDN-VIFPVBQESA-N 267.347 0.142 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCOC[C@H]2C(=O)O)s1 88376687 HDBDXISPHVVSHB-QMMMGPOBSA-N 291.350 0.531 0 40 CCAB Cc1cn(CCOc2cccc(N)c2)c(=O)[nH]c1=O 88452557 RHPMITCPDVVNCO-UHFFFAOYSA-N 261.281 0.506 0 40 CCAB O=S(=O)(NCCCO)c1ccc2nsnc2c1 110220249 XZDQSXVKQQIZEI-UHFFFAOYSA-N 273.339 0.352 0 40 CCAB O=C(O)/C=C\C(=O)N1CCN(Cc2ccccc2)CC1 30951386 KWZMBXGHLUWDGJ-SREVYHEPSA-N 274.320 0.972 0 40 CCAB COC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1 259337335 GXAFXNSTKWXIPC-JTQLQIEISA-N 277.276 0.937 0 40 CCAB Cc1nn(C)cc1CNS(=O)(=O)c1c(C)noc1C 32502540 VAVKTTMLLYGBTP-UHFFFAOYSA-N 284.341 0.812 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(CN)CO 218440100 MFPVUQGGZJWBJX-GRYCIOLGSA-N 273.329 0.274 0 40 CCAB CNC(=O)c1cc(N)ccc1NCCN1CCOCC1 225497242 JRIIWROYMADGNR-UHFFFAOYSA-N 278.356 0.373 0 40 CCAB O=C(O)Cn1ccn2nc3c(c2c1=O)CCCCC3 96516360 XJCXWLPCMYAKMY-UHFFFAOYSA-N 261.281 0.850 0 40 CCAB C[C@@H](NC(=O)N1CC[C@@H](c2nccn2C)C1)C(=O)N(C)C 332342916 FOLQRZWYCBHEJN-GHMZBOCLSA-N 293.371 0.396 0 40 CCAB COCCN1C[C@@H]2COC[C@H](C(=O)N3CCCCO3)[C@@H]2C1 96040794 WAZDAPNCUSZLLC-MCIONIFRSA-N 298.383 0.381 0 40 CCAB COC[C@H]1CCOC12CN(C(=O)C1CCOCC1)C2 247843027 LLYLIMZSAQSJPC-GFCCVEGCSA-N 269.341 0.677 0 40 CCAB Cc1nccc([C@@H]2CN(C(=O)c3nccn3C)CCO2)n1 257308468 TWVAGYOQGCORCI-LBPRGKRZSA-N 287.323 0.732 0 40 CCAB CN(C)[C@@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1O 257341392 ZKDOLNPGTWOGAJ-GHMZBOCLSA-N 288.344 0.121 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)C(C)(C)n2cncn2)[C@H]1O 257276001 NRYNQJGJEIHUSZ-IJLUTSLNSA-N 296.371 0.448 0 40 CCAB CCN(CC)CCNC(=O)c1c(N)cnn1CCF 685936049 BYGXRMVBHJRHQX-UHFFFAOYSA-N 271.340 0.506 0 40 CCAB Cc1ccnc([C@H](NC(=O)[C@@H]2CN(C)CCO2)C2CC2)n1 95979740 CUIDIAYEHLUGPE-QWHCGFSZSA-N 290.367 0.683 0 40 CCAB CN1CCO[C@H](C(=O)N[C@H](CO)Cc2ccccc2)C1 95981009 CGMZKRCFKOEXEF-KBPBESRZSA-N 278.352 0.037 0 40 CCAB O=S(=O)(NC[C@]1(O)CCOC1)c1ccc(F)c(F)c1 178985900 JFXLWNOZZZFVCX-LLVKDONJSA-N 293.291 0.395 0 40 CCAB O=C(O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 5368549 DLXXALMFLHHCTQ-BOYPTNNESA-N 295.291 0.336 0 40 CCAB in-vitro Cc1cc(O)nc(SCC(=O)N2CCN(C)CC2)n1 5277112 ZUHVQDYCIIKMQR-UHFFFAOYSA-N 282.369 0.357 0 40 CCAB NC1CCN(C(=O)Cn2ccc3ccncc32)CC1 19404621 DRNZZPZLCLNPTL-UHFFFAOYSA-N 258.325 0.986 0 40 CCAB C[C@@H](C(=O)Nc1cccc(C(=O)O)c1)S(C)(=O)=O 158701112 SAVXVHJAAZLFCK-ZETCQYMHSA-N 271.294 0.756 0 40 CCAB COCCn1c(C)cc(/C=C(/C#N)C(=O)NC(N)=O)c1C 8334236 CVIRVMRYCCSTQQ-GHXNOFRVSA-N 290.323 0.853 0 40 CCAB CN1C(=O)C[C@@H](Nc2ccc(N3CCOCC3)cc2)C1=O 79121 NHZSRNZBDKXJFU-CYBMUJFWSA-N 289.335 0.692 0 40 CCAB Cc1nc(CN2CCO[C@H](C(=O)N3CCCC3)C2)co1 1889099143 UHNYJMOUAWBDCA-ZDUSSCGKSA-N 279.340 0.806 0 40 CCAB NC(=O)[C@@H]1CCCN1CC(=O)N1CCCCCC1 66560274 MKUJFJUPMOTLDI-NSHDSACASA-N 253.346 0.339 0 40 CCAB CN1CCN(C(=O)c2cc(=O)c3ccccc3[nH]2)CC1 70271879 MAYPZXSAKPHVEP-UHFFFAOYSA-N 271.320 0.916 0 40 CCAB CNc1nc(Cl)nc(Oc2ccc(O)nn2)n1 4624958 IOJFYJPGAKOFQB-UHFFFAOYSA-N 254.637 0.855 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@@H](C)[C@@H]1CCCO1 40105639 CBVWDSPOWUBZOE-UWVGGRQHSA-N 250.364 0.729 0 40 CCAB CCCn1nc(C(=O)N[C@H]2CCCCNC2=O)ccc1=O 40521250 VIRMUNMZBQYENQ-JTQLQIEISA-N 292.339 0.052 0 40 CCAB CCn1cc(S(=O)(=O)N(C)Cc2ccnn2CC)cn1 20614824 HRUHTPPPQVXNIK-UHFFFAOYSA-N 297.384 0.940 0 40 CCAB CN(C)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 36948425 USZWVIAKBYUMHF-UHFFFAOYSA-N 298.773 0.238 0 40 CCAB in-vitro COCCNC(=O)Cn1c(-c2cccs2)noc1=O 60059032 LHNPQAZOTTWABY-UHFFFAOYSA-N 283.309 0.327 0 40 CCAB Cn1cccc1[C@H]1NC(=O)[C@@H](c2cccn2C)NC1=O 1584135 OXEWTIZRMDWLBU-VXGBXAGGSA-N 272.308 0.392 0 40 CCAB O=S1(=O)CC=C(S(=O)(=O)Nc2ccccc2)C1 3019139 UTMJFNSQVAQICX-UHFFFAOYSA-N 273.335 0.741 0 40 CCAB NC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 3420335 MQILVKAPUIUDTQ-UHFFFAOYSA-N 278.333 0.994 0 40 CCAB CCOCCCNC(=O)C(=O)NCCCOCC 4893068 BSRSWXFSDRFWCJ-UHFFFAOYSA-N 260.334 0.072 0 40 CCAB C[C@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cc1 9909032 AYMBKBCMGIFKCL-ZETCQYMHSA-N 256.689 0.776 0 40 CCAB CCN(CC)CCN[C@@H](C)C(=O)NC[C@H]1CCCO1 22586284 GMFQRXLSWZMPJG-QWHCGFSZSA-N 271.405 0.602 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)n1 104807297 JZOHNXMVLDUMTL-LPEHRKFASA-N 291.355 0.999 0 40 CCAB O=C(Cn1c(=O)cnc2ccccc21)NC1=NCCS1 12568086 BCAKPHKPIZNZJT-UHFFFAOYSA-N 288.332 0.616 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)c2ccc(C(=O)O)nc2)C1 35185987 FULQGZZALLYDKT-VIFPVBQESA-N 277.280 0.117 0 40 CCAB COC(=O)[C@@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100304272 OPRFJHWXEZHHLK-UHFZAUJKSA-N 277.320 0.991 0 40 CCAB CS(=O)(=O)NC1CC2(CCN(C(=O)CC3CC3)C2)C1 108532792 BOVQWISKTNVVHW-UHFFFAOYSA-N 286.397 0.717 0 40 CCAB CCOC[C@@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100743288 LDBZWPHCKWRGAF-IHRRRGAJSA-N 292.379 0.665 0 40 CCAB CC(C)CNC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 108319064 CZOAOTJAVZYQJQ-YRRQLQLVSA-N 276.336 0.566 0 40 CCAB Cc1nn(C)c(N2CCOCC2)c1/C=C/C(=O)O 20526915 GAEAIUOFERYBSX-ONEGZZNKSA-N 251.286 0.663 0 40 CCAB COCc1nc(C(=O)N[C@H]2CCN(C)C2=O)cs1 78844983 YPQXEKCVWIEBQX-ZETCQYMHSA-N 269.326 0.250 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1CC(=O)NCc1ccco1 12799268 XCRTXXFFRWKVQS-LBPRGKRZSA-N 279.340 0.448 0 40 CCAB COCCN(CCOC)C(=O)CSc1nc(C)n[nH]1 12862113 LHTJQKWTOYLWDB-UHFFFAOYSA-N 288.373 0.327 0 40 CCAB Cc1cnn([C@@H](C)[C@H](C)NCCS(C)(=O)=O)c1 69459691 AABKMGOFRWUXIY-QWRGUYRKSA-N 259.375 0.775 0 40 CCAB O=C(NCc1nnc2n1CCC2)NC1CCC(O)CC1 69452555 FIRMIXQFMOBYMF-UHFFFAOYSA-N 279.344 0.327 0 40 CCAB CN1CCO[C@@H](CNCc2nc3ccccc3n2C)C1 65614995 KODBFLDBNSNPJU-LBPRGKRZSA-N 274.368 0.994 0 40 CCAB Cc1nc(S(=O)(=O)N2CCSCC2)cn1C 66100629 SXVNZWVFGBJPCS-UHFFFAOYSA-N 261.372 0.466 0 40 CCAB C[C@@H](Sc1nnnn1C)C(=O)NC1CCCC1 5742593 UZAUPLJAGBYUHD-SSDOTTSWSA-N 255.347 0.750 0 40 CCAB CCOCC(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 69968767 FHEXYZADGDYQBI-OAHLLOKOSA-N 292.379 0.901 0 40 CCAB Cc1ccc(C)c(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 15281016 AQAJNZVXLKDFPQ-GFCCVEGCSA-N 297.376 0.986 0 40 CCAB CCOCCN1CCN(CCS(C)(=O)=O)C[C@@H]1C 69737522 ADTYSKBLAHGVCF-LBPRGKRZSA-N 278.418 0.074 0 40 CCAB C[C@H](O)CN(CCCNS(C)(=O)=O)C1CCCCC1 69737161 JAGXQADDPRXROL-LBPRGKRZSA-N 292.445 0.941 0 40 CCAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)O[C@H](C)C(N)=O 7460426 HOGWBFMTNCXWFR-PSASIEDQSA-N 298.364 0.920 0 40 CCAB COc1ccc(C(C)=O)cc1CN1CCNC(=O)C1 7844773 HDFZKBGGGMJOEC-UHFFFAOYSA-N 262.309 0.830 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 9076698 GTDMTBUEHUATEJ-HNNXBMFYSA-N 287.319 0.468 0 40 CCAB COc1cccc(NC(=O)CN2CCCNCC2)c1 19400500 XWNBYHBECFKEQJ-UHFFFAOYSA-N 263.341 0.929 0 40 CCAB CCCCN(C(=O)CS(=O)(=O)CC(=O)O)[C@@H](C)CC 97095893 HZTPQACYEYLAQO-JTQLQIEISA-N 293.385 0.913 0 40 CCAB Cn1cccc1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1 72268987 YIHFKYOCLBECHD-GXTWGEPZSA-N 277.368 0.696 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)Cc1ccccc1C(=O)O 72325509 GNNXTEKEKHRWDT-LLVKDONJSA-N 276.292 0.404 0 40 CCAB biogenic C/C(=C\C(=O)OCc1cc(=O)n(C)c(=O)n1C)C1CC1 95360822 JWBFTIXUYCWOET-RMKNXTFCSA-N 278.308 0.484 0 40 CCAB Cc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)ccc1F 75092841 VEEYZEHEBIHTJD-UHFFFAOYSA-N 250.233 0.476 0 40 CCAB NC(=S)c1nc(-c2ccccn2)[nH]c1C(N)=S 72284468 QDQGYOFBSXUZFH-UHFFFAOYSA-N 263.351 0.740 0 40 CCAB CC(C)(C)OC(=O)N[C@]1(CN)CC[C@H](S(C)(=O)=O)C1 217937788 YFYVKTYBJYNUHV-JOYOIKCWSA-N 292.401 0.806 0 40 CCAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1 218357289 UNDICQXCDFAAKR-GVXVVHGQSA-N 284.333 0.569 0 40 CCAB NC(=O)CN1CCC[C@H](c2nccnc2-n2ccnc2)C1 72367825 FUHVQDTZMNHIJQ-NSHDSACASA-N 286.339 0.327 0 40 CCAB Cc1noc(C)c1C(=O)N1CCn2c(CO)nnc2C1 72373657 UAJNQPSXAGCLFM-UHFFFAOYSA-N 277.284 0.031 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCC[C@H](C(N)=O)C2)n1 53367078 USBGIJPBGSNTHI-NSHDSACASA-N 264.329 0.224 0 40 CCAB O=CN(Cc1ccc2c(c1)OCO2)[C@@H]1CCS(=O)(=O)C1 217391282 KIQBXZNYUISXGC-LLVKDONJSA-N 297.332 0.561 0 40 CCAB CC(=O)N(C(C)C)[C@H]1CCCC[C@@H]1NC(=O)CN 79417398 NFKDNZZYSMNJQR-RYUDHWBXSA-N 255.362 0.629 0 40 CCAB O=C(Cn1cccn1)N1CCN(c2ccccn2)CC1 44451444 CCGFACZGZXOABC-UHFFFAOYSA-N 271.324 0.627 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C2CCOCC2)C1 257286613 PMFRMOOYDDLLPL-JTQLQIEISA-N 299.396 0.782 0 40 CCAB Cn1cncc1CN1CCOC[C@H](Cc2cncnc2)C1 257236877 HEDRLNKHYIPYLV-CQSZACIVSA-N 287.367 0.901 0 40 CCAB COc1ccccc1CN1CCN(C(C)=O)[C@@H](C(N)=O)C1 257278560 OCSCLLJPKUCLIA-CYBMUJFWSA-N 291.351 0.213 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(CO)C(=O)O 252515013 FTMADECGCVDSAP-FOGDFJRCSA-N 288.296 0.399 0 40 CCAB Cc1cc(NC(=O)[C@@H]2CCN(c3cccnn3)C2)[nH]n1 257322822 WHNSEFYMMGGWJU-SNVBAGLBSA-N 272.312 0.973 0 40 CCAB CN(C)CCNC(=O)c1ccccc1-n1cc(CN)cn1 257201699 AIPXOFCCFFFZRC-UHFFFAOYSA-N 287.367 0.622 0 40 CCAB CCCC(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 575403167 DVEJLTPTVYTGCF-LBPRGKRZSA-N 276.340 0.845 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)[C@H]1CCOC1)C2 575404087 PTTUWLVTDRMKEW-UWVGGRQHSA-N 257.355 0.756 0 40 CCAB CCOC[C@@H](O)CN1CCCC[C@H]1CN1CCOCC1 245339304 RVQZKEZYTGZOSQ-GJZGRUSLSA-N 286.416 0.571 0 40 CCAB CC(C)C(=O)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1 72346927 YUOHMJAXKLCEDZ-UHFFFAOYSA-N 290.367 0.911 0 40 CCAB O=C(C1CSC1)N1C[C@@H](O)CC2(CCOCC2)C1 899234231 GOEDPTIXNOWRSH-NSHDSACASA-N 271.382 0.739 0 40 CCAB Cc1ccccc1OCC(=O)N[C@H]1CCC(=O)NC1=O 89753242 YKWOYBHCLBQHSX-JTQLQIEISA-N 276.292 0.295 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)Nc1ccon1 585149751 METNHYUHNWJDNV-VXNVDRBHSA-N 251.286 1.021 0 40 CCAB NS(=O)(=O)CCNC(=O)OCc1ccccc1 35940612 FPMDBOVKAOIQAH-UHFFFAOYSA-N 258.299 0.201 0 40 CCAB in-vitro CNC(=O)[C@]1(C)CN(C(=O)Cc2csc(C)n2)CCO1 19746819 WRNWGGALTZJPKH-ZDUSSCGKSA-N 297.380 0.358 0 40 CCAB N[C@@H]1CCc2ccc(S(=O)(=O)N3CCOCC3)cc21 19746046 RXBBXEVXPIYHLT-CYBMUJFWSA-N 282.365 0.654 0 40 CCAB CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](CC(=O)O)O2 19769921 ZBNGRAMQKOOTAO-JTQLQIEISA-N 299.304 0.654 0 40 CCAB O=C(O)c1nn(-c2ccc(F)cc2)c(=O)cc1O 19946636 DUQRMDICQHLSSL-UHFFFAOYSA-N 250.185 0.775 0 40 CCAB COc1ccc(Cn2ccnc(C(=O)O)c2=O)cc1 261507902 NMYMOAAUCFYJAX-UHFFFAOYSA-N 260.249 0.998 0 40 CCAB CC(C)(C)c1ccc(=O)n(CCN2CCOCC2)n1 585384225 MIZGQTHTEQKBMP-UHFFFAOYSA-N 265.357 0.873 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)Cc2ccc(F)cc2)C1 257257103 KOCZRIKDLYGHQO-OAHLLOKOSA-N 280.343 0.893 0 40 CCAB CCCC[C@H](NC(=O)[C@@H]1CCCN(C(N)=O)C1)C(=O)O 35410307 WTQTYIMNIDHHSZ-ZJUUUORDSA-N 285.344 0.537 0 40 CCAB Cc1cn([C@@H]2CN(C(C)C)CC[C@@]2(C)O)c(=O)nc1O 2037849932 QDUUUMZUBJZEEI-BXUZGUMPSA-N 281.356 0.664 0 40 CCAB O=C1CC[C@@H](CN2CCO[C@@H](C(F)(F)F)C2)N1 649538178 CLEIEDBMQOGDEE-JGVFFNPUSA-N 252.236 0.528 0 40 CCAB Cc1cc(=O)n(C)c(=O)n1CCCN1CCCC1 88569 CCXXOMMVTLFTKI-UHFFFAOYSA-N 251.330 0.341 0 40 CCAB COCCNC(=O)[C@@H]1CCO[C@@H]2CCN(C(C)=O)C[C@@H]21 2055718398 SUBNFKHCACSFCS-JHJVBQTASA-N 284.356 0.023 0 40 CCAB OC[C@@]12CCC[C@H]1CN(c1ccc3nncn3n1)C2 1888834048 WNXSRQLOTYQUKZ-GWCFXTLKSA-N 259.313 0.723 0 40 CCAB CC(C)CS(=O)(=O)N1CCN(CCF)CC1 575617346 NYQFOHSDKLCFFB-UHFFFAOYSA-N 252.355 0.559 0 40 CCAB Nc1nonc1OCCn1nnc(-c2ccccc2)n1 340443 KYPXFBVSBBNFBM-UHFFFAOYSA-N 273.256 0.384 0 40 CCAB O=c1c(NCc2ccccn2)c(N2CCOCC2)c1=O 101665033 CXTJSQJYXZIYCW-UHFFFAOYSA-N 273.292 0.126 0 40 CCAB CCOC(=O)[C@]12CCC[C@@](C(=O)OCC)(CN(C)C1)C2=O 1670773 BGNIDLVJKNWEAV-HUUCEWRRSA-N 297.351 0.784 0 40 CCAB C[C@H]1C(=O)N=C(CCNC(=O)C2C(C)(C)C2(C)C)NC1=O 101878421 QQZAUNVEEDGPSF-UHFFFAOYSA-N 293.367 0.866 0 40 CCAB CC(C)[C@H](NC(=O)[C@H]1CSC(C)(C)N1C=O)C(=O)O 1583469 RXOMZXGFQGPMJV-BDAKNGLRSA-N 288.369 0.522 0 40 CCAB CC(=O)O[C@H](C)C(=O)NS(=O)(=O)c1ccccc1 4755040 RKAZEGKYWYBWKW-MRVPVSSYSA-N 271.294 0.443 0 40 CCAB CS[C@]12OC[C@H](O1)[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]1O2 4933592 BQYLMXPFIILQFA-YRMXFSIDSA-N 276.310 0.651 0 40 CCAB c1ccc(-n2nnnc2CN[C@H]2CCc3ncnn3C2)cc1 69621022 PGELBNSVFAYLHF-NSHDSACASA-N 296.338 0.358 0 40 CCAB COCC[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)O 52783699 YQXFXULXFOOQPZ-VIFPVBQESA-N 281.264 0.635 0 40 CCAB CC(C)NC(=O)c1cc(OCC(=O)N(C)C)n(C)n1 57312645 LUWWBTPSTZRGHZ-UHFFFAOYSA-N 268.317 0.025 0 40 CCAB Cn1c(=O)n(C)c2cc(N3C[C@H](C(=O)O)CC3=O)ccc21 28526834 PRHPCBTYXMICEQ-MRVPVSSYSA-N 289.291 0.315 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N[C@]1(C(=O)O)CCSC1 43509809 AOHDUDOBGPGBKL-CYBMUJFWSA-N 297.380 0.656 0 40 CCAB O=C(COC(=O)c1ccc[nH]c1=O)NCc1ccco1 3246871 GRHWAQVKFHAVNW-UHFFFAOYSA-N 276.248 0.441 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)CC3CCCC3)CC2)N1 57536040 CEIIGHPXPOUAHF-UHFFFAOYSA-N 279.340 0.767 0 40 CCAB CC1CCN(S(=O)(=O)N[C@H](C)Cn2cccn2)CC1 44917575 DIQDCYZQRCMLOU-GFCCVEGCSA-N 286.401 0.838 0 40 CCAB COc1ccc(Cl)cc1NC(=O)Cn1cnnn1 12765409 QBGHMIMEFMZQCQ-UHFFFAOYSA-N 267.676 0.974 0 40 CCAB COC[C@@H](C)NC(=O)NCCc1nnc2n1CCCCC2 59036432 MIBPMUWKKZPSPZ-LLVKDONJSA-N 295.387 0.881 0 40 CCAB Cc1c(C(=O)NCCN2C[C@H](C)O[C@H](C)C2)cnn1C 48302307 OXWGHFXEHYBYGW-PHIMTYICSA-N 280.372 0.568 0 40 CCAB O=S1(=O)CC[C@@H](S(=O)(=O)c2ccc(F)cc2)C1 11567864 BBZZJBZSNFINAZ-SNVBAGLBSA-N 278.326 0.787 0 40 CCAB in-vitro CCCC(=O)NCCN1CCN(c2ncccn2)CC1 48795989 MPDYQKCKICPBAL-UHFFFAOYSA-N 277.372 0.515 0 40 CCAB Cc1nn(C)c2ncc(NC(=O)[C@@H](C)NC(N)=O)cc12 48927940 MAOPNZYNVWBRFQ-SSDOTTSWSA-N 276.300 0.272 0 40 CCAB O=C(NC[C@@H](O)c1ccccc1)C(=O)Nc1cccnc1 13692222 BJFKTKJXEOYOOC-CYBMUJFWSA-N 285.303 0.870 0 40 CCAB Nc1c(Cl)cccc1C(=O)OCC(=O)N1CCNC1=O 14136998 KDLIBPGANTXXLZ-UHFFFAOYSA-N 297.698 0.631 0 40 CCAB Cc1cccc(NC(=O)CN2CCN(C(=N)N)CC2)c1C 6590177 UBTSJQPLZKOYDT-UHFFFAOYSA-N 289.383 0.753 0 40 CCAB Cc1cccc(OC[C@H](O)CNC(=O)c2cc[nH]n2)c1 66322412 PHFKZBWCQVUIBV-LLVKDONJSA-N 275.308 0.888 0 40 CCAB COCCNC(=O)C1CCN(c2ncccn2)CC1 4965899 BUGHJAPFFFBLFB-UHFFFAOYSA-N 264.329 0.456 0 40 CCAB O=C1C[C@H]2O[C@H](c3ccccc3)[C@H](O)[C@@H](O1)[C@@H]2O 15262935 XIHDWURQMYWEBZ-ZMHPAJMFSA-N 250.250 0.164 0 40 CCAB biogenic COC(=O)[C@H](c1ccc(F)cc1)N1CC[C@H](C(N)=O)C1 69462439 JHUHJKCRZOJENP-JQWIXIFHSA-N 280.299 0.847 0 40 CCAB O=S(=O)(CCN1CCc2cncnc2C1)C(F)(F)F 69489603 KSFBRBKEEYNQBC-UHFFFAOYSA-N 295.286 0.769 0 40 CCAB CC(C)[C@H](NCc1ccc(CO)o1)C(=O)N1CCOCC1 84053500 CKIUHCVKABXRQI-AWEZNQCLSA-N 296.367 0.745 0 40 CCAB COc1ccc(C(=O)N2CCC[C@H](n3cncn3)C2)nn1 72291665 XIBWDYLURINYOI-JTQLQIEISA-N 288.311 0.554 0 40 CCAB Cc1n[nH]c(C)c1CNCCCNS(C)(=O)=O 97160194 HJHALNCCJFVIGI-UHFFFAOYSA-N 260.363 0.055 0 40 CCAB CNC(=O)C1(CCCc2cnccn2)CCNCC1 72343811 RSJIOPVEPLWXLD-UHFFFAOYSA-N 262.357 0.915 0 40 CCAB O=C(NCCCN1CCOC1=O)NCCc1nccs1 84618205 AKCUVZZOGCVLSE-UHFFFAOYSA-N 298.368 0.827 0 40 CCAB COCc1cc(C(=O)N2CCN(C)[C@H](C)[C@@H]2C)no1 95458099 LKBWOWSBUUSZRY-ZJUUUORDSA-N 267.329 0.986 0 40 CCAB Cc1c(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)cnn1C 85321105 FCLTYEJWYZMFFY-WCBMZHEXSA-N 251.286 0.712 0 40 CCAB C[C@@H]1CN(C)CCN1CC(=O)NCCCn1cccn1 89939010 KXWHUIXHWAISAY-CYBMUJFWSA-N 279.388 0.025 0 40 CCAB CCCn1cnc(S(=O)(=O)N[C@H](C(N)=O)C(C)C)c1 89960730 JMLTWLOBZIOOBV-JTQLQIEISA-N 288.373 0.081 0 40 CCAB NCCCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 30769057 YEFJYOXLNDWNSM-NWDGAFQWSA-N 275.352 0.533 0 40 CCAB C[C@@H]1N(c2cccnc2)C(=O)COC12CCNCC2 306141046 VJVSKCGVJICLFP-NSHDSACASA-N 261.325 0.956 0 40 CCAB CCOC(=O)c1c(I)c(N)nn1C 72339489 YFLFWERPIQSNLC-UHFFFAOYSA-N 295.080 0.784 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(CO)CO 218397998 IXDBZKXKJCINBU-WDEREUQCSA-N 274.313 0.307 0 40 CCAB COc1ccc([C@@H]2CC(=O)N=C3NC=NN32)cc1OC 38200980 WYGROJMZRDTENS-VIFPVBQESA-N 274.280 0.880 0 40 CCAB CNC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 39576278 VGBLSDYWXIIQSH-UHFFFAOYSA-N 253.302 0.329 0 40 CCAB Cn1cc(S(=O)(=O)NCCN2CCCCC2)cn1 46034741 CGSWSVWDHCDIOA-UHFFFAOYSA-N 272.374 0.184 0 40 CCAB O[C@@H]1CCN(c2ncncc2I)C1 85467508 HOCGPNJKSHOBIE-ZCFIWIBFSA-N 291.092 0.652 0 40 CCAB CC(C)N1C(=O)C(=O)N(CCOCC(F)F)C1=O 225432841 IDXFSUSKEUROMP-UHFFFAOYSA-N 264.228 0.467 0 40 CCAB Cn1cc(C[C@@H]2[C@H](OCC3CC3)CCN2C(N)=O)cn1 96200712 SQSGSEZAQGEYAT-CHWSQXEVSA-N 278.356 0.911 0 40 CCAB O=C(NC1CC1)[C@@H]1C[C@@]12CCN(C(=O)c1ccno1)C2 96227601 OZYHXOLMPVICFU-IINYFYTJSA-N 275.308 0.805 0 40 CCAB COCC(=O)N1CCc2ncnc([C@@H]3CCOC3)c2CC1 96058683 DRSNQKFZGBOSCU-LLVKDONJSA-N 291.351 0.554 0 40 CCAB Cc1cn2c(=O)cc(CN3CCNCC3)nc2s1 96838256 ACXKXNVKTPRFCJ-UHFFFAOYSA-N 264.354 0.470 0 40 CCAB CN1C[C@H]2O[C@H](C[C@H]2C(=O)NCc2cccnc2)C1 248093080 WKTWLRUYOCHUOD-JHJVBQTASA-N 261.325 0.417 0 40 CCAB CCn1nc(NC(=O)[C@]2(C)CN(C)CCO2)cc1C 257246785 IVVHIFZMTNMNGW-ZDUSSCGKSA-N 266.345 0.871 0 40 CCAB CC(=O)NCc1ccc([C@@H]2CCCN2S(C)(=O)=O)nc1 257227821 FRBSPEXGISDDHH-ZDUSSCGKSA-N 297.380 0.814 0 40 CCAB Cn1cnc(S(=O)(=O)N2CC[C@@]3(C)C[C@H](O)CC[C@@H]23)c1 257205030 AXIONNJCPSDORS-WZRBSPASSA-N 299.396 0.734 0 40 CCAB O=C(C1CCNCC1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257321073 VZZMTMUZSZFZBD-JSGCOSHPSA-N 268.357 0.128 0 40 CCAB C[C@@H](CCc1ccccc1)N1CCN(S(N)(=O)=O)CC1 48658749 FJZIOSQJFRFAEU-ZDUSSCGKSA-N 297.424 0.829 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](Cc1cncnc1)C(=O)O 68591642 DHLBWJUPHCVNME-VIFPVBQESA-N 267.285 0.997 0 40 CCAB C[C@H](CNC(=O)c1cccc2c1OCO2)C(=O)O 82242460 IQMDIVOMZLWMJH-SSDOTTSWSA-N 251.238 0.866 0 40 CCAB COCCN1CCN(Cc2cncs2)CC1=O 97235560 XYMDCHCQKRJVGB-UHFFFAOYSA-N 255.343 0.434 0 40 CCAB COC(=O)[C@]12COC[C@@H](Cc3ccccc3)N1C(=O)OC2 1772820919 RTOIKYXSABHGTN-IUODEOHRSA-N 291.303 0.992 0 40 CCAB O=C(c1cnc(-c2ccccc2)[nH]c1=O)N1CCOCC1 19937281 JGKMRWSIFHJXMD-UHFFFAOYSA-N 285.303 0.909 0 40 CCAB CO[C@@H](CNS(=O)(=O)c1cnn(C)c1)c1ccco1 206866481 NYLXDHBWPGRJCV-NSHDSACASA-N 285.325 0.679 0 40 CCAB CN(C)C(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3N)[C@@]21C 19576499 UYHKSCPVRIUOKW-ZETOZRRWSA-N 286.335 0.443 0 40 CCAB CC(=O)NC[C@H]1CN(c2ccc([S@@](C)=O)cc2)C(=O)O1 11524444 RYTTWOVTZKVWTO-YBTHPKLGSA-N 296.348 0.885 0 40 CCAB CCc1cnc(N2CCC3(CC2)NC(=O)NC3=O)nc1 1888900988 VWBPSTWHARHLSA-UHFFFAOYSA-N 275.312 0.217 0 40 CCAB COc1ccc(S(=O)(=O)c2ccc3nncn3n2)cc1 1888914009 DYJHHWVLPYFAOD-UHFFFAOYSA-N 290.304 0.966 0 40 CCAB Cc1ccnc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889065398 NJVBUGVHPIVKAW-LLVKDONJSA-N 262.313 0.269 0 40 CCAB CCN=c1nc(N2CCN(c3ccc(C)nn3)CC2)cc[nH]1 1889085231 LEAQQXWHPOEOJP-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB COCc1nn(C)c2c1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 1565547977 VIFMDYCQRWAHDO-YABSGUDNSA-N 291.351 0.344 0 40 CCAB Cn1c2sc3c(c2c(=O)n2nnnc12)CC(C)(C)OC3 63064 ASTURYLVCZATCY-UHFFFAOYSA-N 291.336 0.889 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4cccnc4)C(=O)[C@H]13)O2 3882728 SADYJQNJLLWXCC-OXJKWZBOSA-N 286.287 0.448 0 40 CCAB CCCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 29874205 YQCNRZCQPVGBDV-UHFFFAOYSA-N 261.281 0.216 0 40 CCAB COC(=O)/C=C\C(=O)Nc1ccc(O)c(C(=O)O)c1 32665844 RUHCRZZJZAYLAP-PLNGDYQASA-N 265.221 0.758 0 40 CCAB O=C(Cn1cccn1)Nc1nc2c(s1)C(=O)NCCC2 211130237 QCILWQFNELPYCD-UHFFFAOYSA-N 291.336 0.654 0 40 CCAB O=C(NC[C@@]1(OCCO)CCOC1)[C@H]1CC=CCC1 617716910 ZDAFLBMQABALQY-JSGCOSHPSA-N 269.341 0.627 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1cccnc1 40493322 IIHAQWSZEFOWHU-NSHDSACASA-N 283.353 0.834 0 40 CCAB COC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O 3010430 VKFDJBFIVUKVCL-GXFFZTMASA-N 292.335 0.412 0 40 CCAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(N)=O)C1=O 2630298 NMGAHWKQVWRJMR-CQSZACIVSA-N 275.308 0.719 0 40 CCAB COC(=O)c1ccc(C2=NO[C@@H]3C=CS(=O)(=O)[C@H]23)cc1 4347023 WINHOPYAMKJFPZ-PWSUYJOCSA-N 293.300 0.887 0 40 CCAB CC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)[C@H](C)C1 4578937 RKWSOXSZSDHHHL-SECBINFHSA-N 268.313 0.004 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)N[C@H](CC(C)C)C2=O)no1 2643114 FYUZRLCSUOLYFW-SECBINFHSA-N 294.311 0.888 0 40 CCAB C[C@H](NC(=O)c1cc(F)cc2[nH]cnc12)C(N)=O 58213423 NNUBGCNLVTUKBL-YFKPBYRVSA-N 250.233 0.306 0 40 CCAB CC1CCC2(CC1)NC(=O)N(NC(=O)[C@@H]1CCCO1)C2=O 32969361 BDBSVDDCBAJPLN-XIRUVYRFSA-N 295.339 0.697 0 40 CCAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)[C@@H]1CCCO1 32995968 WTDYGOHXVXWDSX-VIFPVBQESA-N 281.312 0.451 0 40 CCAB CCn1cc(C(=O)N[C@@H](C)CN2CCOCC2)c(C)n1 22225430 WPZNYFJNYXWLAU-NSHDSACASA-N 280.372 0.662 0 40 CCAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCO2)CC1 2735151 BMLVZDFWNXEMQS-NSHDSACASA-N 255.314 0.967 0 40 CCAB COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)[C@H]2CC[C@H]1N2C 104394037 FUROGEMEBUZQHT-UEKVPHQBSA-N 295.335 0.701 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)[C@H]2CCCOC2)CCO1 91292954 VHKZSVTURRZWHJ-UWVGGRQHSA-N 257.286 0.115 0 40 CCAB CCN1CCN([C@H](C)CNC(=O)c2cnc(C)cn2)CC1 46947369 WFJKCEPYGOBTIG-CYBMUJFWSA-N 291.399 0.541 0 40 CCAB C[C@@H](OC(=O)Cc1cnn(-c2ccccc2)c1)C(N)=O 23344788 SNCYMQWLRCOXBH-SNVBAGLBSA-N 273.292 0.832 0 40 CCAB CN(CC(N)=O)C(=O)COc1ccc(F)c(Cl)c1 46980243 LTLIIISTUDEYTI-UHFFFAOYSA-N 274.679 0.802 0 40 CCAB O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)O)cc1 34190910 KZXUCEDDWWVYLD-AATRIKPKSA-N 271.250 0.513 0 40 CCAB Cn1cc(S(=O)(=O)N2CCC[C@@H]2Cn2ccnc2)cn1 76050164 IXCFIXVIRMHQNQ-LLVKDONJSA-N 295.368 0.470 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3C4C5[C@]6(CC(C)(C)C[C@@]516)[C@@H]2[C@@H]43 101049569 ORUGTCDEHZTCHZ-MSQAHXFMSA-N 285.347 0.756 0 40 CCAB COCc1nnc(NC(=O)c2cc(=O)c(OC)c[nH]2)s1 61720120 IOVXRGHGMTTYFC-UHFFFAOYSA-N 296.308 0.634 0 40 CCAB O=C(NC[C@@H](O)c1ccccc1)c1ccc(O)nn1 35109010 SRBNRKZOPJBFAZ-LLVKDONJSA-N 259.265 0.646 0 40 CCAB COC(=O)[C@H](CN1CCOCC1)[C@H](O)c1ccncc1 12540326 WWVVZNAHAXGPQW-CHWSQXEVSA-N 280.324 0.236 0 40 CCAB C[C@H](NC(=O)CCNS(C)(=O)=O)c1ccccc1 58168227 LFGIMVHBMZUCGP-JTQLQIEISA-N 270.354 0.803 0 40 CCAB Cc1cc(CS(=O)(=O)[C@@H](C)C(=O)NC(C)C)on1 44938148 KPIHXTDCZVDRCL-VIFPVBQESA-N 274.342 0.811 0 40 CCAB NC(=O)[C@@H](Cc1ccccc1)NC(=O)COCC1CC1 58390564 KEPJZIWTNAENBL-CYBMUJFWSA-N 276.336 0.626 0 40 CCAB COC(=O)CNC(=O)NS(=O)(=O)c1ccc(C)cc1 3212203 ODQIQSCAFJYGGZ-UHFFFAOYSA-N 286.309 0.156 0 40 CCAB COc1ccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)cc1 12876410 QPAAUXKAGXFDSR-JTQLQIEISA-N 294.307 0.329 0 40 CCAB CC1(C)O[C@@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 3851426 POORJMIIHXHXAV-ZOZBQHSOSA-N 260.286 0.375 0 40 CCAB biogenic,in-vitro CN(C)C(=O)CNc1ccc(Cl)cc1C(N)=O 49066803 IUIZGNPBEYQTIJ-UHFFFAOYSA-N 255.705 0.939 0 40 CCAB O=C(C[C@@H]1NCCNC1=O)Nc1ccc(F)c(F)c1 20634700 AAWFIMCBNBVHPW-JTQLQIEISA-N 269.251 0.381 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1ccccc1C(F)(F)F 49889967 AUFPOAFBKXLPAB-UHFFFAOYSA-N 296.270 0.811 0 40 CCAB O=C(N1CCOCC1)N1CCC2(CC1)OCCO2 5576010 ZTZMRJBUMWJBIR-UHFFFAOYSA-N 256.302 0.278 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@H]2CCS(=O)(=O)C2)c(=O)[nH]1 7118701 WPMGWNMQNYLKGF-JTQLQIEISA-N 298.364 0.043 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2 19483556 UIOOTHCMLZKHPR-STQMWFEESA-N 275.304 0.835 0 40 CCAB O=C(CCNC(=O)c1ccco1)NC[C@H]1CCCO1 7777845 ZXLKDNZDMOPCHZ-SNVBAGLBSA-N 266.297 0.695 0 40 CCAB CCC(=O)NCCCNS(=O)(=O)c1ccccc1 9426203 XWALIDYKCCPXDK-UHFFFAOYSA-N 270.354 0.881 0 40 CCAB CC[C@@H](C)[C@H](NS(=O)(=O)c1cccs1)C(N)=O 71792761 ONLZRCBQKAXANO-APPZFPTMSA-N 276.383 0.926 0 40 CCAB CN(C)CCn1nnnc1S[C@@H]1CCCC[C@@H]1O 93903848 NBSULBCVOPYHAA-VHSXEESVSA-N 271.390 0.630 0 40 CCAB NC(=O)c1ccc(COC(=O)CN2CCCC2=O)cc1 21487899 WGOZYKBHAGISJJ-UHFFFAOYSA-N 276.292 0.451 0 40 CCAB COC(=O)[C@]12CCC[C@H]1CN(CC(=O)NC1CC1)C2 97082988 OJARMSNEUAHLQN-HZMBPMFUSA-N 266.341 0.540 0 40 CCAB Cn1nc2c(cc1=O)CN(C[C@@H]1CCCCO1)CC2 72302342 NXXORVVQYCPLRT-LBPRGKRZSA-N 263.341 0.708 0 40 CCAB CC(C)[C@@H](C(=O)Nc1cccn(C)c1=O)N1CCCC1=O 79306765 OLNAWOXJWWMQIF-ZDUSSCGKSA-N 291.351 0.971 0 40 CCAB C[C@@H](CO)CNC(=O)CCNC(=O)NC1CCCCC1 95431059 XBWYGOJBHIEEOP-LLVKDONJSA-N 285.388 0.753 0 40 CCAB CO[C@H](CNC(=O)[C@@H]1CC(=O)N(C)C1)C(C)(C)C 73219584 HKTUGIUCIDQGPQ-NXEZZACHSA-N 256.346 0.642 0 40 CCAB CC(C)CN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 95960002 NTLNLMIHVPZLAZ-NEPJUHHUSA-N 260.403 0.493 0 40 CCAB COCCN1CCN(Cc2cccc(C(N)=O)c2)C[C@H]1C 89939239 ODPMNGQBSIGYEA-CYBMUJFWSA-N 291.395 0.938 0 40 CCAB CCSc1ncc(CNCCOCCO)cn1 62717319 ICQLDCKUPAWVLP-UHFFFAOYSA-N 257.359 0.687 0 40 CCAB O=C(O)c1ccc(Cl)c(S(=O)(=O)NCCO)c1 35188468 IDQRESVBYJAKRH-UHFFFAOYSA-N 279.701 0.309 0 40 CCAB CC(C)C[C@@H]1C(=O)NCCN1CC(=O)NCC(F)(F)F 189845166 BSCHQHIIOYJXMP-SECBINFHSA-N 295.305 0.511 0 40 CCAB COc1cc(S(=O)(=O)NC(C)C)ccc1-n1cnnn1 35288712 IEDBQEWBZXZYOP-UHFFFAOYSA-N 297.340 0.358 0 40 CCAB NC[C@H](O)COc1ccc(I)cc1 36904113 JKYZIVQQARAEFL-QMMMGPOBSA-N 293.104 0.990 0 40 CCAB Cc1cc(C)n(CCNC(=O)c2nccnc2C(=O)O)n1 72406367 QDQHPZNSACSZKI-UHFFFAOYSA-N 289.295 0.418 0 40 CCAB CC(C)(CNC(=O)Nc1ccon1)N1CCOCC1 180495209 SXJWUUCCHGPRKP-UHFFFAOYSA-N 268.317 0.907 0 40 CCAB COCCCNC(=O)c1cc2c([nH]c1=O)CCC2 49543819 GEGPSIGPBHRNJN-UHFFFAOYSA-N 250.298 0.630 0 40 CCAB biogenic O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccccc1 226588859 GEAYZTAPOCDGTJ-FVCCEPFGSA-N 273.288 0.957 0 40 CCAB CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccncc2)C1 96057651 ADURHTIYGANYCL-BFHYXJOUSA-N 275.352 0.807 0 40 CCAB CCc1nn(C)cc1CN1CCS(=O)(=O)C[C@@H]1C 97230908 ZJVXCKCIEIUGJE-JTQLQIEISA-N 271.386 0.601 0 40 CCAB COCC(=O)N1CC[C@@H]2OCCC[C@]2(COC)C1 96056776 DLXZKKHQMJTDJO-WCQYABFASA-N 257.330 0.677 0 40 CCAB CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1 96041082 MTRCDZFYURJQBJ-MGPQQGTHSA-N 275.352 0.950 0 40 CCAB COC[C@@H]1CN(Cc2ccccn2)Cc2nnn(C)c21 96060613 DQTBBDLGMAHUGW-NSHDSACASA-N 273.340 0.956 0 40 CCAB Cc1nc(CCNC(=O)CC[C@@H]2NC(=O)NC2=O)cs1 42858546 XHSOOMVYTCXKMV-VIFPVBQESA-N 296.352 0.098 0 40 CCAB CC(C)(C)c1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2N)n1 604382156 HYWJWXDELHYKIK-FDYHWXHSSA-N 279.384 0.633 0 40 CCAB biogenic,in-vitro Cn1cc(C(=O)NC[C@]2(O)CCCc3occc32)nn1 1565522637 WLFDXHVKVIZXSW-CYBMUJFWSA-N 276.296 0.362 0 40 CCAB Cc1cnn(CCNCCCS(=O)(=O)N(C)C)c1 71872145 YMCJDCIBQVGUGR-UHFFFAOYSA-N 274.390 0.063 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2CN[C@H](C(=O)O)[C@@H]2C1 211196937 JARVBXAJZNRHBR-YIZRAAEISA-N 256.302 0.526 0 40 CCAB Cn1ccnc(OC2CN(CC(F)(F)F)C2)c1=O 1889057339 SSLJMEQTMTXGPE-UHFFFAOYSA-N 263.219 0.406 0 40 CCAB Cc1cnc(N2CCO[C@H](C(=O)NC3CC3)C2)nc1 1888844498 AGNAGHFOJLUQAQ-NSHDSACASA-N 262.313 0.269 0 40 CCAB Cc1ccc(F)cc1S(=O)(=O)N1CCO[C@H](CN)C1 41161975 BATGHMREPOJDDE-LLVKDONJSA-N 288.344 0.482 0 40 CCAB O=C(Nc1cccc(CO)c1)c1cc(=O)[nH]c(O)n1 37975480 HMNXJEPGUICDGE-UHFFFAOYSA-N 261.237 0.220 0 40 CCAB COC1CCN(c2ccc(C(=O)NCC(N)=O)cc2)CC1 253406941 VHPMATPUMLNUJY-UHFFFAOYSA-N 291.351 0.517 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]21 1565550285 XQUHUXKVSBTFRZ-VXGBXAGGSA-N 264.329 0.343 0 40 CCAB CCc1cnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)nc1 2086854425 ALQHAWLXWSCIIZ-CYBMUJFWSA-N 290.367 0.867 0 40 CCAB COCC(=O)N1CCN(C(=O)c2ccsc2)CC1 40542318 RZDBPSOOOZMCFG-UHFFFAOYSA-N 268.338 0.679 0 40 CCAB Cc1cc(C)nc(SCC(=O)c2c(N)no[n+]2[O-])n1 51143 FVTXSEDRIATZOL-UHFFFAOYSA-N 281.297 0.272 0 40 CCAB COCCCNc1c(NCCn2nccc2C)c(=O)c1=O 101656070 BCJAGQVVDUEAFT-UHFFFAOYSA-N 292.339 0.348 0 40 CCAB Cn1c(SCC(=O)NC(C)(C)C)nc(O)cc1=O 17945691 FNUBHLDYAFWZEM-UHFFFAOYSA-N 271.342 0.493 0 40 CCAB CC[C@@H]1CN([C@@H]2CCOC2=O)CCN1CCOC 69842176 UHIUFGNBIZVZLH-VXGBXAGGSA-N 256.346 0.345 0 40 CCAB CC[C@H](C)NC(=O)C(=O)NC[C@@H]1CCCN1CC 4497942 GCKKTODIRTYWCM-QWRGUYRKSA-N 255.362 0.502 0 40 CCAB OC[C@@H]1O[C@@H](n2c(Cl)nc3ccccc32)[C@@H](O)[C@@H]1O 4823943 INKPVXRUWGSVMM-ZRUFSTJUSA-N 284.699 0.301 0 40 CCAB CCS(=O)(=O)N1CC[C@@H]2OCCC[C@@]2(COC)C1 107711242 OSDHUMNHYPTHNT-RYUDHWBXSA-N 277.386 0.854 0 40 CCAB CN(CC(N)=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 58426433 PBBHEXLAUQHAJX-UHFFFAOYSA-N 296.270 0.902 0 40 CCAB O=C1CS(=O)(=O)CC(=O)N1Cc1ccccc1Cl 3121365 ICOBWSVHMQWPNY-UHFFFAOYSA-N 287.724 0.624 0 40 CCAB O=C1OCC[C@@H]1N1CCC[C@H](Cn2cncn2)C1 106664110 XQPINGCYYISWOQ-QWRGUYRKSA-N 250.302 0.306 0 40 CCAB CCOC(=O)N1CCN(Cn2ncn(C)c2=S)CC1 25287104 LOCPFNVHEIMHIS-UHFFFAOYSA-N 285.373 0.683 0 40 CCAB CC[C@@H]1CN(Cc2nnnn2C2CC2)CCN1C[C@H](C)O 106906794 HALMXEZRHVYZOL-NWDGAFQWSA-N 294.403 0.285 0 40 CCAB CC(C)c1nc(CN2CCO[C@H](CN(C)C)C2)no1 69951064 LMPXKTRQLVDEIQ-LLVKDONJSA-N 268.361 0.955 0 40 CCAB Cc1cccc(C)c1OCCCN1C[C@@H](O)C[C@H]1C(N)=O 108079338 VIEVREYNGIHTBH-KBPBESRZSA-N 292.379 0.993 0 40 CCAB CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1C 101507442 OCWRIZLQAKGMPN-GCDPNZCJSA-N 286.324 0.705 0 40 CCAB COCCC(=O)N1CC[C@@H](c2cc(O)n(C)n2)C1 100674352 VCXIXOPDANLCSJ-SECBINFHSA-N 253.302 0.478 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@@H]1CCC(=O)N1)c1ccco1 58056109 LQDAQJNCXGLHEV-UWVGGRQHSA-N 265.313 0.277 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCN(c2ccccc2)CC1 58145818 HMWGKEGZMDIGSV-LBPRGKRZSA-N 290.367 0.653 0 40 CCAB O=C(Cn1cnnn1)N1CCO[C@H](c2ccc(F)cc2)C1 44916862 NBPSWOWTAKNVRB-LBPRGKRZSA-N 291.286 0.412 0 40 CCAB C[C@@H](CNC(=O)C(=O)NCCN(C)C)c1ccccc1 408706830 FPAXDFLIGJPOFZ-LBPRGKRZSA-N 277.368 0.584 0 40 CCAB CCOCC(=O)NC[C@@H](C(C)C)N1CCOCC1 58690851 JNUGBVIJGPFESO-LBPRGKRZSA-N 258.362 0.496 0 40 CCAB CN(Cc1ccccc1)Cc1cc(=O)n(C)c(=O)n1C 11234433 OZBZGOSRGUZTSY-UHFFFAOYSA-N 273.336 0.716 0 40 CCAB CC(=O)N1CCC(NC(=O)c2cc[n+]([O-])cc2)CC1 48392126 IFACKBOLDCIRMY-UHFFFAOYSA-N 263.297 0.061 0 40 CCAB Clc1cccc(-n2cnc(Cn3cncn3)n2)n1 3470221 JDQAPQPDOHNNGE-UHFFFAOYSA-N 261.676 0.956 0 40 CCAB CCNC(=O)CCn1cnc2sccc2c1=O 48693762 ZZXIYLUPPZMQDP-UHFFFAOYSA-N 251.311 0.984 0 40 CCAB CCOC(=O)[C@@H](C)Sc1ncc(OC)c(=O)[nH]1 4002988 NSJRDWWVLVISJP-ZCFIWIBFSA-N 258.299 0.822 0 40 CCAB Cc1ccc2c(NC(=O)C(=O)N3CCCC3)n[nH]c2n1 13726413 ZOVAZCCVVWCENM-UHFFFAOYSA-N 273.296 0.827 0 40 CCAB CN1CCN(c2nc(=O)c3cccnc3s2)CC1 4395706 IJLIWRBZEXCPDE-UHFFFAOYSA-N 262.338 0.803 0 40 CCAB COc1cn(CC(=O)Nc2cccnc2)c(CO)cc1=O 71280251 QIIUSCBXZQDDOS-UHFFFAOYSA-N 289.291 0.383 0 40 CCAB Cc1nc(NC(=O)CCn2ccc(=O)[nH]c2=O)sc1C 28284257 OQYNBCGIEIOWDN-UHFFFAOYSA-N 294.336 0.639 0 40 CCAB CC(=O)N1CCCN(C[C@H](O)COC(C)C)CC1 70193420 MRSLBFVSHWCQAY-ZDUSSCGKSA-N 258.362 0.327 0 40 CCAB C[C@H](NC(=O)NC1CC1)c1ccc(S(N)(=O)=O)cc1 17116614 BHHOTPGZDJBHGN-QMMMGPOBSA-N 283.353 0.857 0 40 CCAB Cc1cc(N2CCC[C@H]2Cn2cncn2)nc(N)n1 69589000 GTMPLTRVVLKDJZ-JTQLQIEISA-N 259.317 0.628 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)NCc1c(C)cc(C)[nH]c1=O 72277089 LPUPRVVWJGDUET-ZDUSSCGKSA-N 291.351 0.619 0 40 CCAB O=c1[nH]c2ccccc2nc1CN1CCN(CCO)CC1 97160134 DJZOAODDFRVXRS-UHFFFAOYSA-N 288.351 0.033 0 40 CCAB CC[C@@](C)(O)CNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 72304453 XVIJWJPMSJDUDN-IAQYHMDHSA-N 294.351 0.905 0 40 CCAB CC1(C2CCN(C(=O)C(=O)NC3CC3)CC2)OCCO1 79108925 IJAKYESKBORWKM-UHFFFAOYSA-N 282.340 0.267 0 40 CCAB CCC[C@H]1NC(=O)N(Cc2nnc(CC)o2)C1=O 84740570 ABRYDRGADRCBTP-SSDOTTSWSA-N 252.274 0.853 0 40 CCAB CN(CCc1nccs1)C(=O)NCCN1CCOCC1 95435236 KNINBLVPKTUKMC-UHFFFAOYSA-N 298.412 0.659 0 40 CCAB COC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O 73185574 MXWRXPMQKOTRIG-UHFFFAOYSA-N 293.197 0.583 0 40 CCAB CCOc1cccc([C@@H](C)NC(=O)[C@@H]2CNC(=O)N2)c1 89269897 RJNMWPCHWIMBMH-SKDRFNHKSA-N 277.324 0.944 0 40 CCAB OCCN(CCN1CCOCC1)Cc1ccncc1Cl 86168325 CENXBCQBBYVGDU-UHFFFAOYSA-N 299.802 0.862 0 40 CCAB Cn1nnc2c1[C@@H](COCc1ccccn1)CNC2 306129183 HWQXHGCMIGEORD-SNVBAGLBSA-N 259.313 0.614 0 40 CCAB Cn1nc(C2CN(C(=O)c3cnccn3)C2)c2nccnc21 72385286 GLECESVKFGDDDB-UHFFFAOYSA-N 295.306 0.393 0 40 CCAB CN1CCc2c(nc(N3CCCC3)nc2C(=O)O)C1 72415042 FKTZSBDNVZQBTN-UHFFFAOYSA-N 262.313 0.763 0 40 CCAB Cc1nccnc1[C@H]1CCCN(S(C)(=O)=O)C1 72357106 GJWQMUVJAYJQKB-JTQLQIEISA-N 255.343 0.924 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CN 218553401 GPUAUKVOCDONPK-TUAOUCFPSA-N 288.800 0.897 0 40 CCAB COC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 222993074 GPKUSMCELZNPPS-JTQLQIEISA-N 271.294 0.387 0 40 CCAB O=C(N[C@H]1CNC[C@H]1CO)OCc1ccccc1 199784932 SXLRAXWZYSBSDY-RYUDHWBXSA-N 250.298 0.493 0 40 CCAB O=C(c1ccc[nH]1)N1CCN([C@H]2CCC[C@H]2O)CC1 84338978 JKWYYSHFONYVLE-QWHCGFSZSA-N 263.341 0.686 0 40 CCAB CN(C)C(=O)CNC(=O)[C@@]1(C)CC(c2cccs2)=NO1 226747594 TVPOLJVNRAIECS-CYBMUJFWSA-N 295.364 0.836 0 40 CCAB C[C@@H](NS(=O)(=O)N(C)C)[C@H](O)c1ccc(F)c(F)c1 95433364 MHMRBUBIPGJQOD-HQJQHLMTSA-N 294.323 0.783 0 40 CCAB CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1 96057368 MTRCDZFYURJQBJ-MCIONIFRSA-N 275.352 0.950 0 40 CCAB N[C@@H](c1ccc(F)cc1)c1nc(Cn2cncn2)n[nH]1 95533280 ATLDVXUOTDLEEG-NSHDSACASA-N 273.275 0.632 0 40 CCAB Cc1ccc([C@@]2(CS(C)(=O)=O)OC[C@H](CO)O2)cc1 96531681 JAEMLZDAQXIHNF-STQMWFEESA-N 286.349 0.600 0 40 CCAB CN(C)[C@@H]1COC2(CCN(C(=O)c3ccnnc3)CC2)C1 96158634 XGGWBDAFLOCICG-ZDUSSCGKSA-N 290.367 0.802 0 40 CCAB Cc1nnc([C@@H]2CC[C@@H]3[C@@H](CCN3S(C)(=O)=O)O2)o1 96040919 WSOFDXYIDCKJAN-BBBLOLIVSA-N 287.341 0.632 0 40 CCAB CN(C)C(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1 96054448 FXCNSLJIZANDSP-MNOVXSKESA-N 277.328 0.048 0 40 CCAB CN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2ccncc2)C1 97953482 KBPSBFIGVFKZLU-MJBXVCDLSA-N 275.352 0.921 0 40 CCAB Cc1ccc(C(=O)N2CCN(C(C)C)C[C@@H]2C(N)=O)cn1 257297614 RIDAMRXRVLQFDO-CYBMUJFWSA-N 290.367 0.410 0 40 CCAB CNC(=O)[C@@]1(c2cnccn2)CCCN1CC1CC1 257245118 IODBOMKCEGZDFG-AWEZNQCLSA-N 260.341 0.924 0 40 CCAB Cc1ccnc([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1 257249396 JICOKHQIIUXYBT-ZDUSSCGKSA-N 290.367 0.781 0 40 CCAB O=C(Cc1ccccc1F)N[C@@H]1CC[C@@H](O)[C@@H]1O 257265130 LXKSSIDDZQXNRL-NQBHXWOUSA-N 253.273 0.369 0 40 CCAB Oc1cc(C[C@H]2COCCN(c3ccncn3)C2)ncn1 257218272 DCMAZUNFFLPZRQ-LLVKDONJSA-N 287.323 0.668 0 40 CCAB CO[C@H]1CN(C(=O)c2ccnn2C)CC[C@@]12CCCO2 257278918 OEEJVPDWFYQYOZ-JSGCOSHPSA-N 279.340 0.830 0 40 CCAB CNCC(=O)N1CCC[C@@H](Cc2cnc(N)cn2)CC1 257332845 XYYRMNNFHBILHP-LLVKDONJSA-N 277.372 0.449 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)Cc1cccc(F)c1F 94713489 FPXXZYNOFIYXJN-MNOVXSKESA-N 270.279 0.610 0 40 CCAB C[C@H]1CN(C)CCN1CC(=O)NCc1ccco1 89939107 CCZBPNGFHCVATB-NSHDSACASA-N 251.330 0.532 0 40 CCAB COCCN1CC=CCC2(CCN(C3COC3)CC2)C1=O 1615154962 KXJRCWNTXFCXGB-UHFFFAOYSA-N 294.395 0.902 0 40 CCAB Cc1ncsc1CN1CC[C@H]2OCC(=O)N(C)[C@H]2C1 1615528189 OBVPCWPVOOXVTA-WDEREUQCSA-N 281.381 0.883 0 40 CCAB NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cnc2ccccc2c1 5767427 SMEWQUBQICFZMJ-WCQYABFASA-N 285.303 0.296 0 40 CCAB CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1C 12437106 OCWRIZLQAKGMPN-GJTWSCIVSA-N 286.324 0.705 0 40 CCAB Cc1ccc(-c2cc(N)c(=O)n([C@H](C)C(N)=O)n2)s1 19217462 ZEAWCNPBULEJBO-SSDOTTSWSA-N 278.337 0.909 0 40 CCAB CNC(=O)C(=O)NCCc1ccc(-c2ccnn2C)cc1 1889139538 YLOGYOATZQHZBN-UHFFFAOYSA-N 286.335 0.492 0 40 CCAB Cc1ccn2c(=O)cc(CN3CCNCC3)nc2c1 36964265 TWFQRPIXWFOOAF-UHFFFAOYSA-N 258.325 0.408 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)C3CC(O)C3)CC[C@@H]2C1 1565545702 LCGFEMIIPFFYHV-URGYJCLVSA-N 296.411 0.715 0 40 CCAB Cc1cc(C)n(-c2ccc(NC(=O)Cn3cnnn3)cn2)n1 40516282 KYHXWYQWHZRLDO-UHFFFAOYSA-N 298.310 0.509 0 40 CCAB CC[C@@](C)(CNC(=O)c1nccnc1N)N1CCOCC1 31926406 BSBLWJYVLPALBD-AWEZNQCLSA-N 293.371 0.290 0 40 CCAB CCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2526265 DHDKHNYMNZCKOS-QMMMGPOBSA-N 274.317 0.881 0 40 CCAB C[C@H](NC(=O)CS(C)(=O)=O)c1ccc2c(c1)OCCO2 46138718 IQKABSGDCJGBKO-VIFPVBQESA-N 299.348 0.680 0 40 CCAB CNC(=O)[C@H]1CCC(=O)N1CN(C(C)=O)c1ccccc1 1650044 FHXMPJHPBMAALP-CYBMUJFWSA-N 289.335 0.734 0 40 CCAB CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCC2)o1 32826690 GIQIEWBLNUUFLM-UHFFFAOYSA-N 272.326 0.766 0 40 CCAB CCn1nnc(NC(=O)c2ccc(OC)c(OC)c2)n1 586915 HSDDZFNSOWUJGI-UHFFFAOYSA-N 277.284 0.963 0 40 CCAB C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCC[C@@H]1C(=O)O 37437628 NMPGKTWYXCIMGU-NXEZZACHSA-N 294.307 0.864 0 40 CCAB O=C(CN1CSCC1=O)NC1CCC(C(=O)O)CC1 37561406 LCZWHCPNVKXVOI-UHFFFAOYSA-N 286.353 0.279 0 40 CCAB CCc1cc(C)cc(OC[C@@H](O)CN(CCO)CCO)c1 3151657 MGYMDJPUFOICDN-HNNXBMFYSA-N 297.395 0.584 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccncc1 100134167 NJOCHFDYBDTNNY-BJDJZHNGSA-N 274.276 0.352 0 40 CCAB in-vitro O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 102237142 HTMHCYIBYXFDHW-FIQHERPVSA-N 258.277 0.744 0 40 CCAB COc1ccc(C[C@H](C(=O)O)N2CCN(C)CC2)cc1 57575211 CJBWIBRCNGTEQL-CQSZACIVSA-N 278.352 0.938 0 40 CCAB CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(N)n1 1402819 OIKGPASQDTZGOZ-UHFFFAOYSA-N 278.337 0.958 0 40 CCAB CN(C(=O)c1ccnc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 35180200 BWZYKICMYRQSHW-SECBINFHSA-N 288.756 0.994 0 40 CCAB CCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O 3278611 ZXZHYIMZTJCTRZ-UHFFFAOYSA-N 267.329 0.767 0 40 CCAB CCOCCN1CCN(CC(=O)NC2CC2)C[C@@H]1CC 69817641 QMZCWWOXPOYPES-AWEZNQCLSA-N 283.416 0.698 0 40 CCAB O=C1C[C@H]([C@@H]2CCCC=C2N2CCOCC2)C(=O)N1 5015723 IELXDOREBXQRSK-WDEREUQCSA-N 264.325 0.665 0 40 CCAB C[C@H](O)CN1CCC(CN(C)CCN2CCCC2=O)CC1 69901429 JBQVXGIAGMVVOC-AWEZNQCLSA-N 297.443 0.633 0 40 CCAB C[C@@H]1CN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC(C)(C)O1 65410959 UZPKOZOKDCXVDB-SECBINFHSA-N 291.355 0.656 0 40 CCAB O=C(CCC(=O)NC[C@@H]1CCCO1)NCc1ccco1 4549749 PTIIBUVCQUTURG-LBPRGKRZSA-N 280.324 0.971 0 40 CCAB NC(=O)CSc1nnc(-c2cccs2)n1N 4537141 SSEFDHATPGGNNN-UHFFFAOYSA-N 255.328 0.298 0 40 CCAB CC(C)CCNC(=O)COC(=O)c1nccnc1N 6851811 RTIRNGJICHMBAP-UHFFFAOYSA-N 266.301 0.378 0 40 CCAB CCOC(=O)CCCCCN1CCNC(=O)[C@H]1C 71293478 SSEAEZPLAPMTKE-LLVKDONJSA-N 256.346 0.930 0 40 CCAB COC(=O)CSc1nc2nc(C)cc(O)n2n1 9184398 KCAHFVZWZYJKJB-UHFFFAOYSA-N 254.271 0.403 0 40 CCAB O=C(O)C[C@@H]1CN(S(=O)(=O)Cc2ccccc2)CCO1 91294111 CCJSRGYJYICZIR-GFCCVEGCSA-N 299.348 0.692 0 40 CCAB C[S@@](=O)CCNC(=O)NCc1ccc2c(c1)OCO2 71909921 JHTPBSIBKXKTOQ-IBGZPJMESA-N 284.337 0.593 0 40 CCAB O=C(CCC(=O)N1C[C@@H](O)C[C@@H]1CO)c1ccc(F)cc1 95451188 HQNRDIYBMWINNE-OLZOCXBDSA-N 295.310 0.743 0 40 CCAB Cc1cc(S(=O)(=O)NCCN(C)C)ccc1F 74921837 QUHUEZRAYNRATO-UHFFFAOYSA-N 260.334 0.974 0 40 CCAB COC[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 217992927 DDMIICYJTBOEHX-VXGBXAGGSA-N 255.339 0.885 0 40 CCAB CCC(=O)Nc1nnc(S(=O)(=O)NCC(C)C)s1 225783402 NLMSBQPFXRIERP-UHFFFAOYSA-N 292.386 0.821 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1Cc1cnn(CC(C)C)c1 225577548 UWYUCLGTNOFJFS-STQMWFEESA-N 281.356 0.647 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2cc(-c3ccco3)on2)CCO1 49864795 LUULZKRRUSQESH-LLVKDONJSA-N 292.247 0.860 0 40 CCAB CSCC[C@](C)(O)CNC(=O)C(=O)NC1CCCC1 75157602 BUDDXQSYMARWEH-ZDUSSCGKSA-N 288.413 0.666 0 40 CCAB COC(=O)CN1CCN(C(=O)c2oc(C)cc2C)CC1 195571297 JZCMQGLPTTWBJO-UHFFFAOYSA-N 280.324 0.827 0 40 CCAB CCOc1ncnc2c1CCN(C(=O)[C@H]1CCCO1)CC2 96255627 CFRLRRBZUDXKLT-CYBMUJFWSA-N 291.351 0.982 0 40 CCAB COc1ccsc1C(=O)NCCc1nc(N)no1 96449853 YLCGOZCVTMAYKV-UHFFFAOYSA-N 268.298 0.694 0 40 CCAB CC(=O)Nc1ncc(S(=O)(=O)NC2CC2)s1 96191841 ILDHHHPIQMIOHY-UHFFFAOYSA-N 261.328 0.542 0 40 CCAB Cn1cccc1C(=O)OC[C@@H]1CCCN1C(N)=O 96442177 ONVGSMDQCKWVTK-VIFPVBQESA-N 251.286 0.725 0 40 CCAB O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)CO)CC1 96260828 PIVRYCBSXLCRGK-CQSZACIVSA-N 274.320 0.953 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@H](O)Cc2ccccc2)c1 96025934 ZUUQARKZIVVRBM-GFCCVEGCSA-N 295.364 0.302 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(N)CO 242728100 YSYPYTMKEPOEGV-JHJVBQTASA-N 269.366 0.585 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(N)C(=O)O 242648339 QSYZRGCBUDMZIR-NQBHXWOUSA-N 283.349 0.678 0 40 CCAB CN(C)CC(=O)N1CCC[C@@H]1c1nccc(CN(C)C)n1 257298530 RMCZJQPBUMIXNO-CYBMUJFWSA-N 291.399 0.763 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)Cn2cccn2)[C@H]1O 257338449 YXLLYMHQOHHELD-YRGRVCCFSA-N 281.356 0.660 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1 257253977 KBBDDBHNGATDNT-MGPQQGTHSA-N 299.392 0.890 0 40 CCAB O=C(CCCc1cn[nH]c1)N1C[C@H](O)[C@]2(CCCO2)C1 257254819 KEUVZEHWNWTYJS-JSGCOSHPSA-N 279.340 0.485 0 40 CCAB CS(=O)(=O)N1CCNC[C@@H](COc2ccccc2)C1 257197818 KBWQZHWIPOYSGY-GFCCVEGCSA-N 284.381 0.546 0 40 CCAB O=C(c1ccncc1F)N1CC(CN2C(=O)COC2=O)C1 575616705 NWZFUAQSCQURKX-UHFFFAOYSA-N 293.254 0.272 0 40 CCAB Cc1ccccc1C[C@@]1(CO)CN(C(=O)CN)CCO1 585277360 VKQUDYSSTLODPX-HNNXBMFYSA-N 278.352 0.086 0 40 CCAB CCc1cccc(NC(=O)CN2CCO[C@H](CO)C2)c1 94267644 ZEBOXEOORNVTLH-AWEZNQCLSA-N 278.352 0.881 0 40 CCAB C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)NC(N)=O 5037119 QTTUJGGOAMTNQO-SSDOTTSWSA-N 275.264 0.908 0 40 CCAB CSc1nnc(S[C@@H](C)C(=O)NC(N)=O)s1 5872290 XDIKRWZGLHGDKT-VKHMYHEASA-N 278.384 0.936 0 40 CCAB CCn1c(=O)n(CC(=O)N2CCCC2)c2cccnc21 12222290 KNYZDQFPNSWCSK-UHFFFAOYSA-N 274.324 0.840 0 40 CCAB CN(C)C(=O)[C@@H]1CNC[C@@]12CCc1ccccc1C(=O)N2 19581180 BPFJDRCOVLZMKI-BBRMVZONSA-N 287.363 0.409 0 40 CCAB CCOC(=O)N1CCC(NC(=O)c2cc(O)ncn2)CC1 225525867 UPABJUWAJNARJI-UHFFFAOYSA-N 294.311 0.533 0 40 CCAB CCc1cnc(N2CCO[C@H](C(=O)NC3CC3)C2)nc1 1888849970 ZDDZYGIUXPWQFG-LBPRGKRZSA-N 276.340 0.523 0 40 CCAB CCCCSCC(=O)N1CCC2(CC1)NC(=O)NC2=O 24865562 FJIVWBFIDFWSMK-UHFFFAOYSA-N 299.396 0.720 0 40 CCAB Cc1nccc(N2CCN(c3ccc(O)nn3)CC2)n1 2086923655 IAIXCWNTJFUAQV-UHFFFAOYSA-N 272.312 0.607 0 40 CCAB COCC(=O)Nn1cnc2c(cnn2-c2ccccc2)c1=O 10251067 UZZPPGBADWZSQM-UHFFFAOYSA-N 299.290 0.299 0 40 CCAB C[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 5911801 QEDGSRCMIJUGBU-AXFHLTTASA-N 261.325 0.141 0 40 CCAB biogenic Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](N)C1 20256131 DEAMTNVBUQWCSC-SECBINFHSA-N 258.347 0.138 0 40 CCAB CNC(=O)C(=O)N[C@H]1C(=O)N(C(C)C)c2ccccc21 101668582 DVFNXNUJVYCTEK-LLVKDONJSA-N 275.308 0.345 0 40 CCAB COC[C@@]1(C)NC(=O)N(Cc2cn3ccccc3n2)C1=O 75582628 DAOBICSREGUUNV-CQSZACIVSA-N 288.307 0.791 0 40 CCAB CN(CCO)CC(=O)CC(O)(C(F)(F)F)C(F)(F)F 1639258 XODGUNOCFHYRLL-UHFFFAOYSA-N 297.195 0.725 0 40 CCAB COc1cc2ncn([C@H]3C[C@@H](O)[C@H](CO)O3)c2cc1OC 4824011 NMELIIRNNKJYFR-DDTOSNHZSA-N 294.307 0.694 0 40 CCAB Cn1cc(CCNC(=O)NC[C@@H]2CCOC2)cn1 46993334 HLYQVQLDEIPRDS-NSHDSACASA-N 252.318 0.298 0 40 CCAB C[C@H](NC(=O)NCCNc1ncccn1)[C@H]1CCCO1 46972271 IYJCNRAVIXMLHJ-WDEREUQCSA-N 279.344 0.755 0 40 CCAB COCCNC(=O)CN(C)c1cnc2ccccc2n1 41873102 FWBFCTUNSVLWAJ-UHFFFAOYSA-N 274.324 0.829 0 40 CCAB CNC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)NCC(C)C)C1 107263618 BPKAOIFNLFMHJF-GMTAPVOTSA-N 269.345 0.187 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(Cc3cncn3C)C[C@@H]21 108531996 IHEMRFIFPXUBOE-KBPBESRZSA-N 278.356 0.242 0 40 CCAB O=C(CN1CCC[C@H]1C(=O)O)NCc1cccs1 35302214 HSXPVZKVFQBWGQ-JTQLQIEISA-N 268.338 0.913 0 40 CCAB O=C(CCO)N1C[C@H]2C[C@H]1C[C@H]2Oc1cccnc1 107261927 VVFQARYUZBMRIV-NTZNESFSSA-N 262.309 0.832 0 40 CCAB CS(=O)(=O)N1[C@H]2CC[C@H]1CN(c1ncccn1)C2 106685471 HGCVOAZCTAJOJD-UWVGGRQHSA-N 268.342 0.089 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N2CCCC[C@@H]2CN)C1 44556648 OKRHMULBXBRZDZ-VXGBXAGGSA-N 275.418 0.776 0 40 CCAB CN(Cc1ccc(F)cc1)C(=O)[C@H]1C[C@H](O)CN1 36135008 IHNXFBIAFHBQDX-NWDGAFQWSA-N 252.289 0.507 0 40 CCAB CCn1cnnc1CNC(=O)Nc1cc(C)on1 44970871 UDGLNYNBVLVIDF-UHFFFAOYSA-N 250.262 0.916 0 40 CCAB CC(C)n1ncc2cc(NC(=O)CNC(N)=O)cnc21 48272580 LABYGIJHLAKMNC-UHFFFAOYSA-N 276.300 0.619 0 40 CCAB Nc1nonc1C(=O)NCCNCc1cccc(Cl)c1 2357187 NQZVOJNQVXITBG-UHFFFAOYSA-N 295.730 0.825 0 40 CCAB O=C1CC[C@H](C(=O)NCCOc2ccc3c(c2)OCO3)N1 48302954 VJILGJMHYWGDAE-SNVBAGLBSA-N 292.291 0.189 0 40 CCAB O=C1CN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CCN1 12915133 FNUGXHBFFQFOCP-VOTSOKGWSA-N 296.330 0.844 0 40 CCAB CN(CC(=O)NC1CCC1)S(=O)(=O)c1cccnc1 69665745 JRNFKFYGFKDCAA-UHFFFAOYSA-N 283.353 0.371 0 40 CCAB CCN(CC)C(=O)CSc1nnnn1C1CCOCC1 69774567 OGJPDZAJHYEQGY-UHFFFAOYSA-N 299.400 0.985 0 40 CCAB O=C(O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 4218538 JUEIREKJZGKLCH-SECBINFHSA-N 294.332 0.932 0 40 CCAB O=C(O)CC(CC(=O)O)(C(=O)O)c1ccccc1 5119557 PCGKIOUIVYWRNK-UHFFFAOYSA-N 252.222 0.958 0 40 CCAB C[C@H]1CCCCN1C(=O)CN1CCN(CC(C)(C)O)CC1 65515157 ALKTVRNLTFTMFD-AWEZNQCLSA-N 297.443 0.776 0 40 CCAB COCCNC(=O)[C@@]1(C)Oc2ccccc2NC1=O 6920584 CMINXLZQLRIDGU-CYBMUJFWSA-N 264.281 0.539 0 40 CCAB CN(Cc1nccn1C)C(=O)[C@H]1CCCCCN1 80996876 VFCBCODRZJVOOV-LLVKDONJSA-N 250.346 0.911 0 40 CCAB O=S(=O)(c1c[nH]c2ncccc12)N1CCOCC1 96336176 MHQCQWXWFLRQRP-UHFFFAOYSA-N 267.310 0.584 0 40 CCAB CC(C)N1C(=O)C[C@H](NC(=O)C2(N)CCCCC2)C1=O 97019187 AJURMVRLDBXZRA-JTQLQIEISA-N 281.356 0.300 0 40 CCAB CCCCN(C)S(=O)(=O)NC[C@@H](C)C(=O)OCC 79112616 ZRZXNHDSIQQZKG-SNVBAGLBSA-N 280.390 0.752 0 40 CCAB COCCOCCCC(=O)N[C@H]1CCC[C@@H]1C(=O)O 95424739 DVNRWLFJSLDONW-QWRGUYRKSA-N 273.329 0.799 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CCc1ccccc1 88376043 DWYFELLBEGBBHS-LBPRGKRZSA-N 263.293 0.931 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)c1cc(F)cc2cccnc12 95981796 ZVAOZOQIEPZBCF-UHFFFAOYSA-N 287.254 0.715 0 40 CCAB CN1CCN(C(=O)[C@H]2COCCO2)c2ccccc21 89382869 MQEAIXLQWYXUMA-CYBMUJFWSA-N 262.309 0.885 0 40 CCAB CO[C@H](CNC(=O)[C@H]1CNC(=O)N1)c1ccccc1 89407045 UAHWOUMRQOHUPE-GHMZBOCLSA-N 263.297 0.172 0 40 CCAB COCCCNC(=O)C(=O)Nc1cnn(C(C)C)c1 75105748 XZGFGERJTHGOLX-UHFFFAOYSA-N 268.317 0.555 0 40 CCAB CCOc1ccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)cc1 20156446 QYQGDCMQJGMSKR-UHFFFAOYSA-N 290.275 0.552 0 40 CCAB O=C(NCc1ccccc1)c1nnc2n1C[C@H]1CNC[C@H]1C2 306141146 VMMOHAQVJRZIHK-CHWSQXEVSA-N 297.362 0.600 0 40 CCAB NC[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217999748 MBMASDBMXQUWKW-QWRGUYRKSA-N 275.757 0.823 0 40 CCAB Cc1ccccc1Cn1c(N)nc2c1c(=O)n(C)c(=O)n2C 72226882 MKQSLFYRECQCMN-UHFFFAOYSA-N 299.334 0.373 0 40 CCAB Cc1nc2c(N[C@@H]3CCS(=O)(=O)C3)ncnc2[nH]1 72240943 HUYKJMJTCXPHCT-SSDOTTSWSA-N 267.314 0.260 0 40 CCAB CCOC(=O)[C@H](N)C1(N2CCOCC2)CCCCC1 72210561 VCHCILWRJRMTEP-LBPRGKRZSA-N 270.373 0.912 0 40 CCAB CN(Cc1ncnn1C)S(=O)(=O)Cc1ccccc1 74980056 MALOAKAXNLUZNM-UHFFFAOYSA-N 280.353 0.777 0 40 CCAB COc1ccc([C@@H](O[C@H]2CCCNC2)C(N)=O)cc1OC 217521138 ATFQMWMYWMJVRU-SMDDNHRTSA-N 294.351 0.999 0 40 CCAB CCOC(=O)[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)CC 218023298 WHKGZJFZYKLEBO-DYEKYZERSA-N 297.376 0.848 0 40 CCAB C[C@@H](C(=O)N[C@H](C)c1ccncc1)S(C)(=O)=O 47721809 IOLCDJSSNWLTOG-BDAKNGLRSA-N 256.327 0.692 0 40 CCAB O=S(=O)(C[C@@H](O)CO)c1cccc(C(F)(F)F)c1 96455444 DMSVEYNWKLRINC-QMMMGPOBSA-N 284.255 0.832 0 40 CCAB CC[C@@H]1C[C@@H]1NC(=O)NC[C@](C)(O)c1cnn(C)c1 95400995 CSQBKLPVZFGTSK-CDMKHQONSA-N 266.345 0.725 0 40 CCAB COCCN1CC[C@]12CCN(C(=O)c1nccn1C)C2 96075967 VEOYDHOTZJJSCP-AWEZNQCLSA-N 278.356 0.357 0 40 CCAB CC(C)N1CCO[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]21 96054290 NFDIGRJGBINNIW-NEPJUHHUSA-N 274.386 0.272 0 40 CCAB O=C1NCCN(C(=O)[C@H]2CCOC2)[C@@H]1c1ccccc1 98009316 YBANGHQLGOHEEC-QWHCGFSZSA-N 274.320 0.723 0 40 CCAB O=C1C[C@H]2[C@H](CCN2C(=O)c2ccsc2)N1CCO 96081275 BRGLLXSWXMKJHO-QWRGUYRKSA-N 280.349 0.556 0 40 CCAB Cn1c(CCNC(=O)[C@H]2CCNC2)nc2ccccc21 237737227 ONJPDXMVOBKXBF-NSHDSACASA-N 272.352 0.842 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)c1ccno1)CC2 96201491 JHATZJHYAXOLKS-VIFPVBQESA-N 279.296 0.184 0 40 CCAB CS(=O)(=O)NCc1cncc2c1CCN(CC1CC1)C2 96067416 QWZNZODXPJBYNA-UHFFFAOYSA-N 295.408 0.899 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)o3)C[C@H]2N1C 96054215 OVUNFTGPRAXXBM-SDDRHHMPSA-N 291.351 0.479 0 40 CCAB Cn1cccc1C(=O)NCC[C@@H]1CNCc2ccnn21 248143412 REBWLCOZDQSFPG-LLVKDONJSA-N 273.340 0.686 0 40 CCAB CCc1noc(CCC(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)n1 257333302 YBAJLTPATUQJAA-JRKPZEMJSA-N 283.328 0.219 0 40 CCAB Cn1cc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 257233460 GPJBFPHPQPIWIG-STQMWFEESA-N 251.330 0.536 0 40 CCAB CO[C@H]1CN(Cc2[nH]cnc2C)C[C@H]1CC(=O)N(C)C 585275728 ISOLPLNKLNFMAY-YPMHNXCESA-N 280.372 0.643 0 40 CCAB NC(=O)CN1CC[C@@](O)(COc2cccc(F)c2)C1 585269280 ODWKZHPZTBXBFA-ZDUSSCGKSA-N 268.288 0.127 0 40 CCAB CS(=O)(=O)N1CCC(CNC(=O)C2CCCC2)CC1 43979385 YNUUUJZJWRALQI-UHFFFAOYSA-N 288.413 0.964 0 40 CCAB CCCCCCNC(=O)NCCS(C)(=O)=O 58221159 HGRJLVGNWKOROB-UHFFFAOYSA-N 250.364 0.911 0 40 CCAB c1cc([C@H]2CCCN(CCN3CCOCC3)C2)[nH]n1 72277643 FSCNYMRZYIATNI-ZDUSSCGKSA-N 264.373 0.921 0 40 CCAB Cc1cccc(N(C)C[C@@H](O)CN2CCOCC2)n1 97096584 WHLINNLGZKSEAB-CYBMUJFWSA-N 265.357 0.519 0 40 CCAB Cc1cnc(N2CCN(c3ccc(N(C)C)nn3)CC2)nc1 1888899352 DTEQWSBOABGRKI-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@H]2CCCNC2)C1 37815192 HBWARQHMJYNLKH-NWDGAFQWSA-N 253.346 0.113 0 40 CCAB COCCN1CCC(CNC(=O)c2snnc2C)CC1 38582807 UTDXVTMLCZZDSS-UHFFFAOYSA-N 298.412 0.935 0 40 CCAB COc1cc([C@H]2ON=C(C(N)=O)[C@@H]2C)cc2c1OCO2 15081293 UMNZRMMMUWQLSF-KGFZYKRKSA-N 278.264 0.973 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@H](Oc2ncccn2)C1 575611424 XLQQWJDTMTZYCI-VIFPVBQESA-N 277.284 0.075 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](Oc2ncc(Cl)cn2)C1 575613456 QSBOZZIOOLZRNX-SNVBAGLBSA-N 298.730 0.246 0 40 CCAB CNC(=O)[C@@H]1CCCCN1C(=O)Cc1ccccc1N 40325346 DKJHDPHGHCFPKP-ZDUSSCGKSA-N 275.352 0.938 0 40 CCAB CC[C@@H]1CN(S(=O)(=O)c2cnn(C)c2)CCO1 40528065 IKYCXRYBHZHCQX-SECBINFHSA-N 259.331 0.220 0 40 CCAB O=C(NCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)C1CC1 101572234 XECBTVLCUYIZJN-CYDGBPFRSA-N 288.347 0.710 0 40 CCAB O=S1(=O)CC[C@H](CNS(=O)(=O)c2cccs2)C1 32771410 SIPXRDBVWNNCNY-MRVPVSSYSA-N 295.407 0.461 0 40 CCAB COC(=O)Cn1c(S(C)(=O)=O)nc2ccccc21 21913697 PSFPGGKLXJEZRF-UHFFFAOYSA-N 268.294 0.613 0 40 CCAB C[C@H](C(=O)O)N(C)C(=O)c1ccc2c(c1)OCO2 54050849 BSFBHKJWQMACKI-SSDOTTSWSA-N 251.238 0.960 0 40 CCAB COc1ccc(OC)c(S(=O)(=O)Nc2nnc[nH]2)c1 28249415 OOVQPAMXMCLHDJ-UHFFFAOYSA-N 284.297 0.623 0 40 CCAB O=C([C@H]1CCOC1)N1CC[C@@H]2[C@H]1CCN2c1nncs1 107768663 PLIAVCAMSZKMHY-HBNTYKKESA-N 294.380 0.754 0 40 CCAB COc1ccccc1N1CCN(C[C@H](O)CO)CC1 25436907 IKIRAVZPWOOMIS-LBPRGKRZSA-N 266.341 0.170 0 40 CCAB Cn1c(COc2ccccc2C(=O)O)cc(=O)n(C)c1=O 35053694 SQZNVWAGQNIYTC-UHFFFAOYSA-N 290.275 0.361 0 40 CCAB C[C@@H](OCc1ccccc1)C(=O)N1CCO[C@@H](C(=O)O)C1 43701304 LOIBFQMJPNYNBN-DGCLKSJQSA-N 293.319 0.904 0 40 CCAB CC(C)COC(=O)CNc1nnc(S)[nH]c1=O 18178743 IMGMOWNEBKLRAY-UHFFFAOYSA-N 258.303 0.065 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NCCN1CCCC1 48331475 RDKGTFXOQTUXQX-LBPRGKRZSA-N 265.361 0.667 0 40 CCAB COC(=O)CNc1cc(S(C)(=O)=O)ccc1C 11037875 KHSOKQCZBDPBCK-UHFFFAOYSA-N 257.311 0.983 0 40 CCAB Cc1nnc(SCc2nc(N)nc(N(C)C)n2)s1 12935809 HNYYEZUDMZTVLB-UHFFFAOYSA-N 283.386 0.972 0 40 CCAB CCCCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C 13757219 YBVONHRQKNAHBQ-UHFFFAOYSA-N 298.368 0.308 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1 8997176 HYRQZFXKSGBIMY-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB CCOC(=O)CNC(=O)c1ccc(OC)cc1OC 5458609 YCZNUCKVBCRGLI-UHFFFAOYSA-N 267.281 0.997 0 40 CCAB COCc1cc(C(=O)N[C@@]2(C(=O)O)CCSC2)no1 90253349 AJAFUQIRHQZYRV-NSHDSACASA-N 286.309 0.511 0 40 CCAB CN(Cc1nc[nH]n1)S(=O)(=O)CCc1ccccc1 80528054 FSEUBSYSQYHTNF-UHFFFAOYSA-N 280.353 0.809 0 40 CCAB c1ccc(-n2cc(CN[C@H]3CCc4ncnn4C3)nn2)cc1 69661141 FNWAPGGWRPEWRF-LBPRGKRZSA-N 295.350 0.963 0 40 CCAB C/C=C/C[S@@](=O)[C@H](C)C(=O)N1CCN(C(C)=O)CC1 95417635 MSEUWXMYWGWZAF-JLYSWKJCSA-N 286.397 0.390 0 40 CCAB O=C(NC[C@]1(O)CCOC1)c1ccn(C2CCCC2)n1 95438456 HNFUXGKVOMUNPI-CQSZACIVSA-N 279.340 0.879 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCN[C@H](C)C1 88059733 RASCCALYMFCEEK-MRVPVSSYSA-N 272.374 0.019 0 40 CCAB CC(C)C[C@H](CNC(=O)[C@H]1CCC(=O)N1)CC(=O)O 88272665 ABRBXXZGNUOPQF-VHSXEESVSA-N 270.329 0.518 0 40 CCAB COC[C@H](NC(=O)N1CC(NC(=O)C2CC2)C1)C1CC1 187671930 IBOFRGNZISKNOP-LBPRGKRZSA-N 281.356 0.331 0 40 CCAB CC[C@@H]1CN(C(=O)NCc2nc(C)no2)CCO1 66205888 KPLNIUYMQBCHGB-SECBINFHSA-N 254.290 0.698 0 40 CCAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1C(=O)O 42224265 LQRAYBWSYMGSOE-UHFFFAOYSA-N 272.326 0.701 0 40 CCAB CC[C@@]1(C)CCCN(C(=O)CS(=O)(=O)NC)CC1 83627448 LJOIUPNHAKNLLA-LBPRGKRZSA-N 276.402 0.964 0 40 CCAB COC(=O)[C@@H]1CNC[C@@H]1NC(=O)OCc1ccccc1 199784790 DSOZCTHYHKINTK-NEPJUHHUSA-N 278.308 0.674 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CNC[C@H]2C1 90322360 QZLNXYXXPZSJTG-UWVGGRQHSA-N 270.329 0.666 0 40 CCAB Cc1nnn2c1COC[C@@H](CNCc1nccs1)C2 96199309 QBCFREARWJOXAB-JTQLQIEISA-N 279.369 0.979 0 40 CCAB CCOCCN1CC[C@H]2C[C@@H](C(=O)N3CCCO3)O[C@@H]2C1 96066264 HTXYBQHRZOPYDA-MELADBBJSA-N 298.383 0.666 0 40 CCAB O=C1[C@H]2CN(Cc3cccnc3)C[C@H]2CN1c1cncnc1 96245200 HWBAYVKERKPGGM-ZFWWWQNUSA-N 295.346 0.966 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cn(C)nc2C)n1 257200465 ADLNVJMFRVXZQK-LBPRGKRZSA-N 289.339 0.974 0 40 CCAB CC(C)N1CCN(C(=O)c2ccc(F)cc2)[C@@H](C(N)=O)C1 257245411 IPIXOHMFKYGJNL-CYBMUJFWSA-N 293.342 0.846 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)Cn1ccnc1C 257289984 QAZYNXJXIVZGNE-GFCCVEGCSA-N 289.339 0.823 0 40 CCAB O=C1CCCN1CC(=O)N1CCN[C@@H](c2ccccc2)C1 95516316 WMFGOHMOIRBHKR-CQSZACIVSA-N 287.363 0.782 0 40 CCAB Cn1cccc1C(=O)COc1ccc(S(N)(=O)=O)cc1 48309902 XWQSFXGFVWODCX-UHFFFAOYSA-N 294.332 0.934 0 40 CCAB O=C(Cc1cccnc1)N1CCC[C@@H]1Cn1nccn1 675007597 SMODHARPOZTTPN-CYBMUJFWSA-N 271.324 0.907 0 40 CCAB O=S1(=O)CCN(c2ncnc(C3CC3)c2F)CC1 1889057264 CRAZYIVXPCPBBT-UHFFFAOYSA-N 271.317 0.728 0 40 CCAB O=C(O)CNC(=O)OCC1=CS(=O)(=O)c2ccccc21 12360046 VWCUGFUWQVWBHM-UHFFFAOYSA-N 297.288 0.626 0 40 CCAB CCc1[nH]nc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)c1C 643585439 KNRJIUWARSMKCZ-XWIASGKRSA-N 297.355 0.033 0 40 CCAB CCNC(=O)NC(=O)COC(=O)c1cccn1C 3518129 APCPSAVJQAYHMD-UHFFFAOYSA-N 253.258 0.028 0 40 CCAB Cc1nnc2c(N3CC(n4nccn4)C3)nccn12 1888867033 AZNYCQSXVBCVAV-UHFFFAOYSA-N 256.273 0.086 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)c2ccncc2)C1 29208034 LGUUSTOIBCEMRX-NSHDSACASA-N 283.353 0.235 0 40 CCAB CCN(Cc1ncccn1)[C@@H](C)CS(C)(=O)=O 192023762 ZNRAFAXFFGVNKH-JTQLQIEISA-N 257.359 0.732 0 40 CCAB CC(C)OCCCNC(=O)c1cn(C)cc2c(=O)[nH]nc1-2 36705873 CPBFMRCKZIGUGJ-UHFFFAOYSA-N 292.339 0.758 0 40 CCAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100012487 VJRHTNSLYDVIAG-AJBSGBCOSA-N 263.293 0.903 0 40 CCAB O=C1c2sc3nc(=O)cnn3c2C(=O)N1c1ccccc1 113452 ZLYGSDRFIVHTHK-UHFFFAOYSA-N 298.283 0.952 0 40 CCAB CC[C@@H](OC[C@H](O)CN(CCO)CCO)c1ccccc1 2694621 PPWHLKIGYGRXGC-HZPDHXFCSA-N 297.395 0.802 0 40 CCAB Cn1ccc(NC(=O)CCn2nnc3ccccc3c2=O)n1 32836918 WCQFEQDUGNWBNH-UHFFFAOYSA-N 298.306 0.554 0 40 CCAB O=C(Cn1cnnn1)NC[C@@H]1CCN(c2ccccc2)C1 42498033 WKESXNLHWKYMKA-LBPRGKRZSA-N 286.339 0.316 0 40 CCAB O=C(COC1CCCCC1)N1CCn2cnnc2C1 105842788 ZTVLKJKSGFIGDT-UHFFFAOYSA-N 264.329 0.970 0 40 CCAB Nc1nn(CCO)c2c1[C@H](c1cccs1)CC(=O)N2 77101483 XSWSLKHPZNVQPC-ZETCQYMHSA-N 278.337 0.993 0 40 CCAB C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 1638003 WUGMRIBZSVSJNP-QPUJVOFHSA-N 275.308 0.627 0 40 CCAB endogenous,in-man O=C(Nc1nc[nH]n1)c1cnn(-c2ccccc2)n1 63244345 HTANBXHIGZYEGV-UHFFFAOYSA-N 255.241 0.638 0 40 CCAB O=C(C[C@H]1NC(=O)c2ccccc21)Nc1nn[nH]n1 79493413 OOVOZOGGBPLGSW-MRVPVSSYSA-N 258.241 0.013 0 40 CCAB Cc1cnc(C)c(N2Cc3cnn(CCO)c3C2)n1 67643526 SNQONLJNNAJSAV-UHFFFAOYSA-N 259.313 0.802 0 40 CCAB CC(C)n1cc(S(=O)(=O)N(C)CCN(C)C)cn1 81060810 DOYCUDNLKVMCBV-UHFFFAOYSA-N 274.390 0.646 0 40 CCAB O=C(Nc1nc[nH]n1)c1cc(-c2cccnc2)n[nH]1 96117926 WVERDTSLSGMYEG-UHFFFAOYSA-N 255.241 0.842 0 40 CCAB CCc1nn(C)cc1C(=O)O[C@H](C)CN1CCOCC1 97107105 LEUNXLXPEKKCFE-LLVKDONJSA-N 281.356 0.860 0 40 CCAB Cc1nc2n(c1C)CCN(CCCN1C(=O)CNC1=O)C2 97201617 QGVVYRIUEPHVRQ-UHFFFAOYSA-N 291.355 0.257 0 40 CCAB Cn1cc(N2CC[C@H](N3CCCSCC3)C2=O)cn1 95442080 QBTGBRJQVYKCSQ-LBPRGKRZSA-N 280.397 0.964 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2cc(F)ccc2F)CCN1 88059585 SQMQYXWDXICDCS-QMMMGPOBSA-N 276.308 0.947 0 40 CCAB Cc1ccc(C(=O)N[C@H](C(N)=O)c2ccccc2)c(=O)[nH]1 75119091 SOOCWGFTJNCSBD-LBPRGKRZSA-N 285.303 0.640 0 40 CCAB O=C(NCN1CCN(c2ccccc2)CC1)c1cnccn1 21674765 TXNDIHFNMTUYOS-UHFFFAOYSA-N 297.362 0.986 0 40 CCAB OC[C@@H]1CCCN(Cc2cnc(N3CCOCC3)nc2)C1 72397849 XUHSDOMOYSBWLI-CYBMUJFWSA-N 292.383 0.518 0 40 CCAB Cc1cc(N2CCC[C@@H](C(=O)O)C2)n2ncnc2n1 35206215 HNLGGKMEHGECMF-SECBINFHSA-N 261.285 0.734 0 40 CCAB C[C@@H]1CN(C(=O)c2ccncc2)CCN1CC(C)(C)O 188643628 ARBSCKGAWSZLAQ-GFCCVEGCSA-N 277.368 0.999 0 40 CCAB OC1CSCCNCCSCCNCCSC1 71614577 MTVVCMQRYFRIGA-UHFFFAOYSA-N 296.527 0.740 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)c2cc(C3CC3)n[nH]2)C1 72170535 IKHJHPZTMBOIEA-CQSZACIVSA-N 278.356 0.426 0 40 CCAB CC(C)(C)CNC(=O)C1CCN(S(C)(=O)=O)CC1 226046290 MSJMHIOGLGUVIM-UHFFFAOYSA-N 276.402 0.820 0 40 CCAB O=C(c1ccco1)N1CC[C@H](N2C(=O)COC2=O)C1 225698328 YOOCLORBUYJVQS-QMMMGPOBSA-N 264.237 0.473 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(C(=O)OCc3ccccc3)C2)N1 84796632 SOYOOVPEOFHGHZ-AWEZNQCLSA-N 289.291 0.607 0 40 CCAB O=C([C@@H]1[C@@H]2C[C@H]1N(C(=O)c1ccc[nH]1)C2)N1CCOCC1 96083456 OCIPEXUIBHZRCX-RAIGVLPGSA-N 289.335 0.334 0 40 CCAB O=C(O)[C@@H]1CCN(c2nc3ccccc3c(=O)[nH]2)C1 96515906 ZEBNJDINZGWKDF-MRVPVSSYSA-N 259.265 0.834 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2C(=O)c2ccsc2)N1CCO 96081277 BRGLLXSWXMKJHO-WDEREUQCSA-N 280.349 0.556 0 40 CCAB COCCN1c2cc(C(=O)O)ccc2CCS1(=O)=O 96517038 KZTLJGJZTJVCCI-UHFFFAOYSA-N 285.321 0.724 0 40 CCAB O=C([C@H]1CCCN1c1cncc(Cl)n1)N1CCOCC1 96453422 QYMDVFYEJRATCO-SNVBAGLBSA-N 296.758 0.958 0 40 CCAB CCOCC(=O)NCc1cc(-c2cnccn2)nn1C 245053529 OYLPXXHNUSRPAE-UHFFFAOYSA-N 275.312 0.530 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ccnn1C 257217288 CYJHJYXOULZTEB-LLVKDONJSA-N 275.312 0.665 0 40 CCAB CC(=O)N1CCO[C@@](C)(C(=O)NCCc2ccccn2)C1 257283141 OWWQRMJSODZPES-OAHLLOKOSA-N 291.351 0.378 0 40 CCAB O=C(c1cc(C2CC2)[nH]n1)N1C[C@H]2C[C@H]1CS2(=O)=O 575609235 ZRFLPHJDHWJLQU-DTWKUNHWSA-N 281.337 0.299 0 40 CCAB COc1cccc(F)c1CNC[C@@H]1COC[C@@H](O)[C@H]1O 585285448 DFCVKHNNKJOASQ-IUPBHXKESA-N 285.315 0.292 0 40 CCAB C[C@H]1COC2(CCC2)CN1C(=O)[C@@H]1CSCC(=O)N1 825032679 PANXKZGXTSNLNU-UWVGGRQHSA-N 284.381 0.388 0 40 CCAB C[C@H](O)CNC(=O)NCc1cccnc1N(C)C 47673408 LPDKHVFYGATPGF-VIFPVBQESA-N 252.318 0.328 0 40 CCAB CC(C)n1ncc(N)c1C(=O)NC[C@H]1CCCO1 685936147 HLYXVBNEQVHKJE-SECBINFHSA-N 252.318 0.955 0 40 CCAB CS(=O)(=O)N1CCCSC[C@@H]1CN1CCOCC1 90609219 XSVGSOZMLYGOCV-NSHDSACASA-N 294.442 0.086 0 40 CCAB CCN1OC2(CCN(Cc3ccnn3C)CC2)CC1=O 1549161752 KOKYZNWLFVWTEX-UHFFFAOYSA-N 278.356 0.939 0 40 CCAB CC(=O)NSC[C@H](NC(=O)OC(C)(C)C)C(=O)O 5602324 VSWXFMCAYIIDKI-ZETCQYMHSA-N 278.330 0.749 0 40 CCAB CCn1nc(C)cc1CS(=O)(=O)CCC(=O)O 12398855 PVJAFZPSALEGTC-UHFFFAOYSA-N 260.315 0.601 0 40 CCAB CN1C(=O)c2ccc(NC(=O)c3ccn(C)n3)cc2C1=O 13667847 KEIVXCAQHVZIFS-UHFFFAOYSA-N 284.275 0.898 0 40 CCAB C[C@H](N)C(=O)N(CCN(C)C)Cc1cccs1 157403468 SAPGMSGFKBGELV-JTQLQIEISA-N 255.387 0.986 0 40 CCAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@H](O)[C@]1(O)C(=O)O 252515974 OZVYSAYWLKQNMK-FHGWNSRDSA-N 256.298 0.456 0 40 CCAB biogenic,in-vitro CC(C)[C@H](Cn1ccnn1)NS(=O)(=O)c1cnn(C)c1 575607640 JFGMHDLIESBWRW-NSHDSACASA-N 298.372 0.015 0 40 CCAB CNC(=O)c1ccc(OCC(=O)N2CCCC2)c(N)c1 36292358 BQOAERFDRSIOJX-UHFFFAOYSA-N 277.324 0.630 0 40 CCAB O=C([C@@H]1CN(c2ncc(Cl)cn2)CCO1)N1CCCC1 1889095531 UZCMCQNECGEELF-NSHDSACASA-N 296.758 0.958 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)C3(F)CC3)C[C@@H]21 1565552057 ZNZWHPFCMNLMOX-WDEREUQCSA-N 256.321 0.809 0 40 CCAB Cc1nc(CN2CCN(C)CC2)ncc1C(=O)O 217345328 BCHVQPJSKRYJJI-UHFFFAOYSA-N 250.302 0.231 0 40 CCAB O=S(=O)(NC[C@@]1(O)CCOc2ccccc21)C1CC1 75158156 HLPLRCFQCPJGPM-ZDUSSCGKSA-N 283.349 0.739 0 40 CCAB CS(=O)(=O)NCCCNC(=O)[C@@H]1CC=CCC1 40497046 PLPVMQAHNBAYNF-SNVBAGLBSA-N 260.359 0.398 0 40 CCAB NC[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 50246468 FTNUHLJKQITAEI-QMMMGPOBSA-N 276.308 0.934 0 40 CCAB C[C@H]1CN(C(=O)c2sccc2-n2cnnn2)C[C@H](C)O1 40523179 DBPNGPIYZHPZDI-IUCAKERBSA-N 293.352 0.973 0 40 CCAB CC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4497532 HPVYSHFQXPMGCU-JTQLQIEISA-N 276.292 0.699 0 40 CCAB O=C(NC[C@@H]1CCOC1)N1CCN(c2cnccn2)CC1 47066939 LXQGVWNZDQOHGX-LBPRGKRZSA-N 291.355 0.345 0 40 CCAB C[C@@H]1COCCN1C1=NS(=O)(=O)c2ccccc21 78399891 KSPOBGHTJWPNLQ-SECBINFHSA-N 266.322 0.856 0 40 CCAB COc1ccc(CN2C(=O)CS(=O)CC2=O)cc1OC 3121371 BCYGZNHZLPOQKV-UHFFFAOYSA-N 297.332 0.321 0 40 CCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2ncc(C=O)cc12 47843697 XBIIEOXETOAULV-JTQLQIEISA-N 279.321 0.912 0 40 CCAB in-vitro COC[C@H](C)NC(=O)CN1CCCCCCC1=O 58280849 XTVUIZCSMPYFBU-NSHDSACASA-N 256.346 0.930 0 40 CCAB CCOC(=O)C1=C(C)N=C(NN)N[C@H]1c1ccco1 408732112 SEVNHKYDKJMANV-JTQLQIEISA-N 264.285 0.580 0 40 CCAB COc1ccc(NC(=O)N[C@H]2CCCCNC2=O)cn1 45669062 XYTHJKFWPVQOLX-JTQLQIEISA-N 278.312 0.880 0 40 CCAB COC(=O)c1ccc2c(=O)[nH]c(-c3nnc[nH]3)nc2c1 12788378 HWCTYEKHBKNKBG-UHFFFAOYSA-N 271.236 0.495 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc(Cl)c1 14140908 CYFBBVZZAHUWPY-UHFFFAOYSA-N 279.683 0.829 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)COCC(F)(F)F)CC1 69844263 WSTVZKQAYYUWRY-SECBINFHSA-N 284.278 0.090 0 40 CCAB CN(C)c1ccc(CCNC(=O)NCCC(N)=O)cc1 69841105 JKSXGNHAELUPTH-UHFFFAOYSA-N 278.356 0.470 0 40 CCAB COc1ccc(C2(CNC(=O)C(N)=O)CCOCC2)cc1 5429122 OUDYXLOQRUFJCM-UHFFFAOYSA-N 292.335 0.345 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccncc4)C(=O)[C@@H]13)O2 6545770 UMRDXBPZTJBZPP-OHTBPHCPSA-N 286.287 0.448 0 40 CCAB O=C(CSc1nncs1)NC[C@@H]1CCCO1 7195118 QLFRQYPQFVKUNM-ZETCQYMHSA-N 259.356 0.925 0 40 CCAB CNC(=O)[C@H](C)Sc1nnnn1-c1ccc(OC)cc1 9255302 YHSHMFRQRYOXNU-QMMMGPOBSA-N 293.352 0.898 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CNCC[C@@H]1C 71413089 MKPQPOLWDCEZDP-XVKPBYJWSA-N 272.374 0.303 0 40 CCAB CCc1cc(C(=O)N(C)CC(=O)N(CC)CC)[nH]n1 97249813 PXJYNSQPATZSME-UHFFFAOYSA-N 266.345 0.913 0 40 CCAB NS(=O)(=O)NCc1nn(-c2ccccc2)c2c1CCC2 79280856 GTURVSQAXNRBHR-UHFFFAOYSA-N 292.364 0.654 0 40 CCAB CO[C@H](C)C(=O)NC[C@H](O)CN1CCC(C)CC1 84699876 KFWWDFYMABQIGW-NEPJUHHUSA-N 258.362 0.230 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CC[C@H]1CCCO1 88374805 RFCPJUXNKNWYNJ-NXEZZACHSA-N 257.286 0.258 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCCN(C)C 170386411 AMDWHIRLSNGZLL-VXGBXAGGSA-N 269.389 0.749 0 40 CCAB CN(C)C(=O)CNC(=O)c1cc(-c2cccnc2)on1 42393403 UWQMEGNTLPLIJN-UHFFFAOYSA-N 274.280 0.555 0 40 CCAB C1CC[C@@H]2[C@@H](C1)NCCN2CCN1CCOCC1 218828721 BSDCLFBMYRIFAH-ZIAGYGMSSA-N 253.390 0.535 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@@H]1c1cc[nH]n1 72364164 HJSOTGNGHVIFON-GFCCVEGCSA-N 264.329 0.405 0 40 CCAB CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2)c1 72344373 VTYYWTBQLZCMGU-ZDUSSCGKSA-N 261.325 0.539 0 40 CCAB Cn1ncc(C(=O)N2CCC[C@H]2C(=O)O)c1-n1cccc1 37434995 MNXHBHXTOVEDOE-NSHDSACASA-N 288.307 0.900 0 40 CCAB O=C(c1cc(C2CC2)on1)N1CCn2ncnc2C1 72398380 GBECKPNNLCEDBN-UHFFFAOYSA-N 259.269 0.800 0 40 CCAB CC(=O)N1CCNC[C@@H]1c1cccc(C(=O)N(C)C)c1 72366072 IGCLWUJBQLSSOA-CQSZACIVSA-N 275.352 0.881 0 40 CCAB O=C(N[C@@H]1CCc2n[nH]c(=O)cc2C1)c1ccco1 225785649 KXHJIDXQCRUPAI-SECBINFHSA-N 259.265 0.650 0 40 CCAB CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CCNCC1)C(=O)C2 85385729 JABAOMYJRWSLEM-YGRLFVJLSA-N 250.342 0.814 0 40 CCAB COC(=O)[C@@H]1CC[C@H](NC(=O)NCC(F)F)C1 195579829 QMQDBRSHJNYNRF-RQJHMYQMSA-N 250.245 0.892 0 40 CCAB C[C@@H]1[C@@H](C)N(C(=O)Cn2ccccc2=O)CCN1C 95983387 YMGIWLUTBWDLPD-VXGBXAGGSA-N 263.341 0.399 0 40 CCAB COC[C@H]1CN(C(=O)N(C)C)Cc2nccn2C1 96059110 NQEVABIQCYPNJY-SNVBAGLBSA-N 252.318 0.643 0 40 CCAB COC(=O)C1=C(O)c2cc(C(=O)OC)nn2CC1 98212063 GFZWAIBYGCCSCD-UHFFFAOYSA-N 252.226 0.516 0 40 CCAB CN1CCN(C[C@H]2CCC[C@]3(CCNC3)O2)CC1 96218393 YRDNFIUPCRUAMP-ZIAGYGMSSA-N 253.390 0.535 0 40 CCAB COCCCNC(=O)C(=O)NCc1cccc(C)c1 242560584 CEHXMAJOYCPIQE-UHFFFAOYSA-N 264.325 0.764 0 40 CCAB CN(C)[C@@H]1CN(C(=O)C2(c3ccccc3F)CC2)C[C@H]1O 257267241 MGNHUUKWDDPEKW-ZIAGYGMSSA-N 292.354 0.991 0 40 CCAB COc1ccc(CC(=O)N2CC[C@](O)(CN(C)C)C2)cc1 257230780 GDXMHLSMZPGRDI-INIZCTEOSA-N 292.379 0.763 0 40 CCAB O=C(NCCn1cccc1)c1cnn2c1OCCC2 90583960 MHNMDGNMISFSCY-UHFFFAOYSA-N 260.297 0.897 0 40 CCAB O=C(c1ncccn1)N1CCC[C@H](Oc2ncccn2)C1 575606155 SIALNJCOVPWOPF-NSHDSACASA-N 285.307 0.950 0 40 CCAB O=C(O)/C=C\C(=O)Nc1cnn(C2CCOCC2)c1 725239892 BQCUEXGXEDBBRJ-UPHRSURJSA-N 265.269 0.814 0 40 CCAB COc1cc(C)c(S(=O)(=O)N(C)CC(N)=O)c(C)c1 45744655 FRSUWWRKTWIFGT-UHFFFAOYSA-N 286.353 0.418 0 40 CCAB COCCCN(C)C(=O)c1ccc(C(=O)O)cn1 62028951 OOODDVPVAXUHRY-UHFFFAOYSA-N 252.270 0.888 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)[C@@H]1CN 70177224 VZOHNCFJGSHKJN-VXGBXAGGSA-N 275.418 0.776 0 40 CCAB O=C(N[C@@H]1CCCN(CC(=O)N2CCCCC2)C1)C1CC1 1006521011 LLPNUCJHGKQATI-CQSZACIVSA-N 293.411 0.990 0 40 CCAB CN([C@@H]1CCN(c2ncc(F)cn2)C1)S(C)(=O)=O 1888843694 UBSXXAQIMUNHJH-SECBINFHSA-N 274.321 0.086 0 40 CCAB CCOC(=O)NC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5352004 WTRQEGQKYFCKGS-DMAGGPPCSA-N 253.254 0.457 0 40 CCAB CCn1nnc2c(SCC(=O)NC)ncnc21 13532232 OPBZBIKZHXGFQG-UHFFFAOYSA-N 252.303 0.079 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C 204601098 HEPRRNYHKHSYRI-UHFFFAOYSA-N 258.324 0.508 0 40 CCAB C[C@H](C(=O)NCc1ccco1)N1CCN(C)CC1 19624590 KDHSLKRMSXNJFZ-LLVKDONJSA-N 251.330 0.532 0 40 CCAB CNC1CN(c2ccc3nnc(C4CCC4)n3n2)C1 1776001709 HMIJNYNHPUPTPC-UHFFFAOYSA-N 258.329 0.800 0 40 CCAB COC(=O)C[C@H](NC(=O)Nc1ccccc1)C(=O)OC 255188009 IGTKEQIZHMACEF-JTQLQIEISA-N 280.280 0.913 0 40 CCAB CC(=O)NCC(=O)N1CC[C@H](Oc2cccc(C)n2)C1 238841237 HUVVMAFIOIGIDE-LBPRGKRZSA-N 277.324 0.506 0 40 CCAB O=C(c1cc[nH]n1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 1565545147 WHCNEQWCLAYJTI-STQMWFEESA-N 272.308 0.623 0 40 CCAB CCC(=O)N1CCC[C@](C(=O)N(C)C)(n2ccnc2)C1 2055759375 QYIWYAWPQSNYLR-AWEZNQCLSA-N 278.356 0.699 0 40 CCAB CN(CCCNC(=O)c1ccsc1)S(C)(=O)=O 40089387 HSOVOAULKXOFDF-UHFFFAOYSA-N 276.383 0.759 0 40 CCAB O=C1OCCc2cnc3nc(C(F)(F)F)nn3c21 20281874 MWECDJQVERHWDC-UHFFFAOYSA-N 258.159 0.856 0 40 CCAB in-vitro NS(=O)(=O)N1CCN(Cc2ccccc2F)CC1 40489800 IKIDUBJLWYVJAF-UHFFFAOYSA-N 273.333 0.147 0 40 CCAB COc1ccc([C@H](O)CNC(=O)c2ccc(O)nn2)cc1 31585868 XBBJCYVYISLEJM-GFCCVEGCSA-N 289.291 0.654 0 40 CCAB C[C@@H](CNC(=O)CCn1cccn1)N1CCOCC1 40512881 HZIACTSVNNWIOU-LBPRGKRZSA-N 266.345 0.110 0 40 CCAB COCc1cccc(CNC(=O)c2ccc(=O)[nH]n2)c1 40535152 WPVUWUOSVVHADF-UHFFFAOYSA-N 273.292 0.846 0 40 CCAB C[C@@H](C(=O)NCc1ccc2c(c1)OCCO2)n1cncn1 29737069 AXVZMHICBWWHII-JTQLQIEISA-N 288.307 0.927 0 40 CCAB CCN(CC)c1nc2nonc2nc1N1CCOCC1 3021110 RBJAUHHIWAULEG-UHFFFAOYSA-N 278.316 0.696 0 40 CCAB NC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1ccco1 7197447 KTFHWBJZKADLTM-SECBINFHSA-N 280.280 0.303 0 40 CCAB Cc1cccc(C)c1CS(=O)(=O)C[C@H](O)CO 96452947 AWELIICSLSESKO-LLVKDONJSA-N 258.339 0.571 0 40 CCAB CNc1nc(N2CCN(C)CC2)nc2c1C(=O)CCC2 10157623 QJZCOZNVUUDRMT-UHFFFAOYSA-N 275.356 0.789 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(C2CC2)on1 41452788 JJKLXFFWOZXAST-QMMMGPOBSA-N 270.310 0.469 0 40 CCAB CN1C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)ccc21 574754 YJMXSRRGUUFYRB-UHFFFAOYSA-N 296.348 0.226 0 40 CCAB CC(C)C(=O)N1CCC(NC(=O)c2nccnc2N)CC1 23132233 DGWDNKFBCRRIBN-UHFFFAOYSA-N 291.355 0.436 0 40 CCAB COc1ccc(-c2nnn(CC(=O)N3CCCC3)n2)cc1 1424505 RFBZXXVOFBLDRB-UHFFFAOYSA-N 287.323 0.971 0 40 CCAB COc1cc(C(=O)N2CCN(CC(=O)O)CC2)ccc1C 35680275 QXFRLJNZNSEBSP-UHFFFAOYSA-N 292.335 0.846 0 40 CCAB COC[C@@H](C)NC(=O)Cc1n[nH]c(=O)c2ccccc12 10109356 JVAFEEWYRKUPRL-SECBINFHSA-N 275.308 0.617 0 40 CCAB CN(CCNC(=O)c1nccnc1N)c1ccccc1 10100199 AZZGORGTORMPNJ-UHFFFAOYSA-N 271.324 0.925 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CNc1ccn(CC(N)=O)n1 58196349 FYPDRRLJRPETKR-MNOVXSKESA-N 293.371 0.475 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2nccnc2N)CC1 22242503 KIMYSWXBYYSBFW-UHFFFAOYSA-N 278.312 0.474 0 40 CCAB CN1C(=O)N[C@@H](c2cccs2)C2=C1CN(CCO)C2=O 36678941 IPEPEAYWLYTQOH-NSHDSACASA-N 293.348 0.533 0 40 CCAB Cn1nc(NCCC2=CCCCC2)c(=O)n(C)c1=O 12811937 CGPCGRQYTRISLG-UHFFFAOYSA-N 264.329 0.781 0 40 CCAB O=C1CN(C(=O)CN(Cc2ccccc2)C2CC2)CCN1 25218341 OOSZPNRYINIFKR-UHFFFAOYSA-N 287.363 0.609 0 40 CCAB Cc1nnc(NC(=O)CN2CCO[C@@H](C)C2)s1 28125932 WVNHJIBWOCKNDU-ZETCQYMHSA-N 256.331 0.506 0 40 CCAB C[C@@H](C(=O)N=c1[nH]c2ccccc2[nH]1)S(C)(=O)=O 65439353 ZQNAMRQPMQYFKY-ZETCQYMHSA-N 267.310 0.356 0 40 CCAB CCCc1nnc(S)n1CC(=O)NC[C@H]1CCC[C@H]1O 80984147 NEEZLCIMOCXMKK-NXEZZACHSA-N 298.412 0.797 0 40 CCAB CCCOCC(=O)N1CCN(C[C@H](O)CC)CC1 70040820 RVWSGNGQLBBWAN-GFCCVEGCSA-N 258.362 0.328 0 40 CCAB CN1C[C@@H](NC(=O)c2ccnc(N(C)C)c2)CC1=O 69517429 WOVIMKLLQRQQCZ-JTQLQIEISA-N 262.313 0.108 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)c1ccc2nccnc2c1 95381611 DDOSNSYZJUVEPV-ZDUSSCGKSA-N 284.319 0.980 0 40 CCAB CC[C@H](O)CCNS(=O)(=O)C[C@H]1CCOC1 84733249 DHTUKULWKDSZIQ-UWVGGRQHSA-N 251.348 0.103 0 40 CCAB Cc1cc([C@H]2CCCN2C(=O)C[C@@H]2NC(=O)NC2=O)on1 97915053 LEWOCWFINPYGMT-DTWKUNHWSA-N 292.295 0.245 0 40 CCAB CCOC(=O)[C@H]1NC(=O)CC12CN(C(=O)OC(C)(C)C)C2 95698568 HVOJRYNWIYULON-SNVBAGLBSA-N 298.339 0.675 0 40 CCAB in-vitro C[C@H]1CN(C)CCN1C(=O)c1ccnc(N(C)C)c1 89938731 HBSPOHIWMJDYID-NSHDSACASA-N 262.357 0.924 0 40 CCAB CC(=O)NCC1CCN(c2ncc(F)cn2)CC1 252499308 RYNUXBUUXCXAFL-UHFFFAOYSA-N 252.293 0.968 0 40 CCAB COc1cccc(/C=C/[C@H]2O[C@@H](C)[C@H](O)[C@@H]2O)c1CO 32296429 JGUADRHIBCXAFH-XAUFSTHISA-N 280.320 0.710 0 40 CCAB in-vitro CCc1ccc(CNC(=O)C(=O)NCCN(C)C)cc1 408708090 UTHQDOUWAMOGRE-UHFFFAOYSA-N 277.368 0.543 0 40 CCAB CCN(C[C@H](O)CN1CCC(C)CC1)S(=O)(=O)O 34133716 HHMMBRURPFXQRN-LLVKDONJSA-N 280.390 0.204 0 40 CCAB O=S(=O)(NCCc1ccccn1)N1CCCCC1 42665888 FNQXKQDBAHZSHJ-UHFFFAOYSA-N 269.370 0.944 0 40 CCAB NNc1nc2cc(S(=O)(=O)N3CCCC3)ccc2o1 34633371 UBZWUPRKKIWIJS-UHFFFAOYSA-N 282.325 0.898 0 40 CCAB CN1C(=O)CO[C@@H](C(=O)O)[C@@H]1c1ccccc1F 70274404 GLESJJHTLQCHRD-WDEREUQCSA-N 253.229 0.809 0 40 CCAB Cc1noc(CCNS(=O)(=O)c2ccccc2)n1 72206584 LRGMDDKOUHVKCG-UHFFFAOYSA-N 267.310 0.899 0 40 CCAB Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)NCCCO)O2 40808659 FYEXBLXZVGGIKQ-AWEZNQCLSA-N 278.308 0.583 0 40 CCAB CC(=O)N1CCCN(C(=O)[C@@H](C)n2cccn2)CC1 44684940 RITVVRKXFIJPOT-LLVKDONJSA-N 264.329 0.525 0 40 CCAB Cn1ccnc1NC(=O)C(C)(C)N1CCOCC1 333989799 JDRJQAWDNBNPJV-UHFFFAOYSA-N 252.318 0.469 0 40 CCAB Cc1ccc(C(=O)COC(=O)[C@H]2CCC(=O)N2)cc1 197760563 AAXGSOQNRRFKAO-LLVKDONJSA-N 261.277 1.000 0 40 CCAB Cc1cc(C)c(CNC(=O)C2CCNCC2)c(=O)[nH]1 96511382 YACAIQWABIFZDG-UHFFFAOYSA-N 263.341 0.608 0 40 CCAB COC[C@@H]1CN(C(=O)c2cccnc2)Cc2nnn(C)c21 96060627 LTNUKIZQQVXKFE-NSHDSACASA-N 287.323 0.596 0 40 CCAB COCCn1cc(NC(=O)NC[C@H]2CCCO2)cn1 42864929 LOGXMPHNPPXNDI-LLVKDONJSA-N 268.317 0.830 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)C2CCN(C)CC2)[C@H]1O 257298617 RMNDVJHBBMNZLD-MGPQQGTHSA-N 284.400 0.763 0 40 CCAB CC1(C)CN(CCO[C@H]2CCCCO2)CCN1CCO 252552150 UPXWYYNYQPSQAI-AWEZNQCLSA-N 286.416 0.918 0 40 CCAB COC[C@@H]1CN(C)C2(C1)CN(C(=O)c1cnc(C)[nH]1)C2 585094015 ZOAIQYGSHZCCBA-NSHDSACASA-N 278.356 0.511 0 40 CCAB Cc1cc(C(=O)N=c2[nH]nc(C3CC3)n2C)n(C)n1 585113381 XPULDENAHICVOG-UHFFFAOYSA-N 260.301 0.409 0 40 CCAB C[C@@H](NC(=O)c1ccoc1)C(=O)NC[C@@H]1CCCOC1 48831431 ZIBOEYDMLHPMSS-MNOVXSKESA-N 280.324 0.941 0 40 CCAB CN1CCC[C@@H]1CNC(=O)c1cnc2sccn2c1=O 49096125 PSRJUNRAFYKREI-SECBINFHSA-N 292.364 0.580 0 40 CCAB CN(CCO)C[C@@H]1COCCN1C(=O)Cc1ccccc1 85469996 RNTKWJDCDBAHQW-OAHLLOKOSA-N 292.379 0.381 0 40 CCAB Cc1n[nH]c(=NC(=O)c2ccc3nccn3n2)s1 1889151967 GRJFPVGEUJDUJT-UHFFFAOYSA-N 260.282 0.563 0 40 CCAB Cc1nnsc1C(=O)N1CCC(n2ccnn2)CC1 206936881 DRKDHXYMHDHZRV-UHFFFAOYSA-N 278.341 0.915 0 40 CCAB CC[C@@]1(c2ccccc2)C(=O)N=C(N)N(C#N)C1=O 17315524 RPARBFZMVYLNPS-CYBMUJFWSA-N 256.265 0.499 0 40 CCAB O=C1CN(C(=S)NCc2ccc(F)cc2)CCN1 18924599 JPVOUODWMNBTGE-UHFFFAOYSA-N 267.329 0.632 0 40 CCAB O=S(=O)(C1CC1)N1CCC[C@H](Oc2cccnn2)C1 225458289 OJZFYHKXYIGWQT-JTQLQIEISA-N 283.353 0.812 0 40 CCAB COC(=O)c1ccc(/C=c2/sc3ncnn3c2=O)cc1 208419 STACNHBMSMLHQT-UXBLZVDNSA-N 287.300 0.485 0 40 CCAB Cc1ccc(N2CC(N(C)C(=O)[C@@H]3CCOC3)C2)nn1 1888834280 SQZMFCLRDGUVJH-LLVKDONJSA-N 276.340 0.469 0 40 CCAB COCC(=O)N1CCC[C@H](N(C)c2ncc(C)cn2)C1 1889104379 GRGFAMVXAIQBFC-LBPRGKRZSA-N 278.356 0.859 0 40 CCAB CN(CCCOCc1ccccc1)S(N)(=O)=O 252507481 WMSPKJGLGFBBDP-UHFFFAOYSA-N 258.343 0.729 0 40 CCAB O=C(c1cncnc1)N1C[C@@H]2OCCN(CC3CC3)[C@H]2C1 2056224121 DQDXLBRHPLQEEB-KBPBESRZSA-N 288.351 0.412 0 40 CCAB CCCNC(=O)c1c(O)nc2sccn2c1=O 16689982 UIFWXJCIRRFTQS-UHFFFAOYSA-N 253.283 0.601 0 40 CCAB Cc1noc(CNC(=O)c2cnn(-c3ccccc3)n2)n1 44226740 PSWCQVLTMDQTGI-UHFFFAOYSA-N 284.279 0.889 0 40 CCAB CCNc1nc(NCC)nc(N(C)n2cnnc2)n1 246499 WHVOQZNFCCJTJD-UHFFFAOYSA-N 263.309 0.226 0 40 CCAB Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1 56465 QOAXQANKSMHFKJ-UHFFFAOYSA-N 265.298 0.450 0 40 CCAB in-vivo Cc1c([C@H](C)NS(=O)(=O)c2cnn(C)c2)cnn1C 46034261 QPCNEHQEUTWXEO-QMMMGPOBSA-N 283.357 0.502 0 40 CCAB O=C(Nc1ccccc1-n1cncn1)[C@@H]1CCCN1 37027657 JMRUDTXVSOANNO-NSHDSACASA-N 257.297 0.958 0 40 CCAB CN1C(=O)C(C(=O)Nc2ccccc2F)C(=O)N(C)C1=O 101817701 WEBAPFZBVGFYQQ-UHFFFAOYSA-N 293.254 0.431 0 40 CCAB C[C@@H](Cn1cccn1)NCC(=O)N(C)Cc1cnn(C)c1 69486232 NPEUHVPGTMDRFS-LBPRGKRZSA-N 290.371 0.253 0 40 CCAB CC(=O)Oc1cc2c(c(=O)n1C)[C@@H](C)N(C)C2=O 1631591 PTJMNXOIEABTML-ZCFIWIBFSA-N 250.254 0.457 0 40 CCAB O=C(O)C[C@H](Sc1ncnc2nc[nH]c12)C(=O)O 4430603 WRSZGFWPWZGNEB-BYPYZUCNSA-N 268.254 0.373 0 40 CCAB C[C@@H]1CCC[C@@H](NC(=O)Cn2ccc(=O)n(C)c2=O)[C@@H]1C 33165237 MBXDEHKDVBGVRQ-IJLUTSLNSA-N 293.367 0.488 0 40 CCAB C[C@@H]1C/C(=C2/N[C@H]3CCCC[C@H]3NC2=O)C(=O)O1 104201324 IQQQUQQHKQYILQ-YHBRPYEHSA-N 250.298 0.607 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1 34781243 WRMOTUAHMUXQJQ-UHFFFAOYSA-N 268.338 0.483 0 40 CCAB COc1ccc(OCC(=O)N[C@H]2C=CS(=O)(=O)C2)cc1 1421084 CSHBCFVNMFJDIA-JTQLQIEISA-N 297.332 0.501 0 40 CCAB Nc1c2c(nn1CC(=O)NC[C@H]1CCCO1)CSC2 26422000 BSQOUGIOKSBADT-MRVPVSSYSA-N 282.369 0.507 0 40 CCAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC)c1 44895840 RNCNZHXKPLCQAR-UHFFFAOYSA-N 258.343 0.899 0 40 CCAB COCCNC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1 58298423 RCFXDIBWXHYLBB-UHFFFAOYSA-N 293.302 0.550 0 40 CCAB CCN1C(=O)C[C@H](Nc2ccc3c(c2)OCO3)C1=O 9119147 HQGZLBOYYFWWIS-VIFPVBQESA-N 262.265 0.975 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccc2[nH]ccc2c1 9184059 HHSLSKCYQQTVSL-UHFFFAOYSA-N 274.324 0.784 0 40 CCAB C[C@H]1CN(C(=O)COc2ccccc2C(N)=O)CCO1 10611260 YMQNKKFDMQQQGK-JTQLQIEISA-N 278.308 0.412 0 40 CCAB CN1CCO[C@@H](CNC[C@H](O)c2ccccc2)C1 69582616 AVYFCIWTWQBXQM-KBPBESRZSA-N 250.342 0.640 0 40 CCAB CCN1C[C@H](C(=O)N[C@@H](C)Cn2ccnc2)CC1=O 65390738 QKBZOEVLHKKABX-WDEREUQCSA-N 264.329 0.256 0 40 CCAB NC(=O)NC(=O)COC(=O)c1ccc2c(c1)CCCC2 5475554 MQPVBHDNJLARRH-UHFFFAOYSA-N 276.292 0.917 0 40 CCAB O=C(NCc1ccccc1)c1n[nH]c(-n2cnnc2)n1 4772713 AZBBLQZMHGWRQK-UHFFFAOYSA-N 269.268 0.315 0 40 CCAB CCn1c(CCNC(=O)[C@@H](C)OC)n[nH]c1=S 67077352 KXBJHXVSQQEAFB-SSDOTTSWSA-N 258.347 0.654 0 40 CCAB NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1 7039490 VMKIZFFOOFDYPM-UHFFFAOYSA-N 276.321 0.392 0 40 CCAB COC[C@@]1(C)NC(=O)N(C[C@@H](O)c2cccc(F)c2)C1=O 71184999 CYARMNGWRWPPDH-BXUZGUMPSA-N 296.298 0.816 0 40 CCAB COc1ccc(C(=O)NCC(=O)O[C@H]2CCOC2=O)cc1 7678904 LQGMKBODUQMMRL-NSHDSACASA-N 293.275 0.284 0 40 CCAB O=C(O)[C@@H]1CCCN1C(=O)[C@H]1COc2ccccc2O1 19407695 MXDCQFRNZKRRFQ-JOYOIKCWSA-N 277.276 0.902 0 40 CCAB CC(C)[C@@H]1C(=O)NCCN1C(=O)NC[C@H]1CCCO1 78813418 RVYCNMHQVARQFG-GHMZBOCLSA-N 269.345 0.331 0 40 CCAB COC(=O)C[C@H](NC(=O)c1cc(C)n[nH]1)C1CC1 84823951 PXLUGFMJENSUBQ-VIFPVBQESA-N 251.286 0.790 0 40 CCAB COCc1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)cc1 88374297 XVPDJGYFXNMONN-GFCCVEGCSA-N 279.292 0.759 0 40 CCAB CCCn1nnnc1CNc1ccc(-n2cnnn2)c(C)c1 75094686 MOMFZTJIUNLGOY-UHFFFAOYSA-N 299.342 0.979 0 40 CCAB CCN(Cc1nc(N)nc(N(C)C)n1)C[C@@H]1CCOC1 89969391 VSZDAMMPVFGMCH-JTQLQIEISA-N 280.376 0.378 0 40 CCAB O=C(NCc1ccccc1)NC[C@@]1(O)CCOC1 178819494 GBKVACUYNGRTPW-ZDUSSCGKSA-N 250.298 0.637 0 40 CCAB C[C@@H](C(=O)NCCCN1CCOCC1)n1cccn1 42377496 XGRHVMOPTXBCIM-LBPRGKRZSA-N 266.345 0.283 0 40 CCAB Cc1nn(C)c(C)c1CNC(=O)CCCC(=O)O 32611247 IFIBWBIREWLVFN-UHFFFAOYSA-N 253.302 0.908 0 40 CCAB CCOC(=O)[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218011217 YOIZTBSOSVVTPG-GVXVVHGQSA-N 283.349 0.458 0 40 CCAB CNC(=O)C(=O)NC[C@@H](O)c1ccc(C(F)(F)F)cc1 70640170 KNJVPRJJSNCIQH-SECBINFHSA-N 290.241 0.601 0 40 CCAB COC[C@@](C)(O)CNC(=O)C(=O)NCc1ccc(C)cc1 70643973 NBCBYAGQTJEWSN-HNNXBMFYSA-N 294.351 0.125 0 40 CCAB COc1cccc(CNC(=O)N[C@H]2CCS(=O)(=O)C2)c1 31035010 MCNUOWAWVHBPHL-NSHDSACASA-N 298.364 0.682 0 40 CCAB CC(C)(C)OC(=O)N1CCCN(C(=O)CN)CC1 79419989 OUDJKJUOTLKTEU-UHFFFAOYSA-N 257.334 0.415 0 40 CCAB COc1ccc(NC(=O)CNCCO)c(OC)c1 35311267 GCAHNSWGTLIJKO-UHFFFAOYSA-N 254.286 0.224 0 40 CCAB O=S(=O)(C1CC1)N1CCCN(CCn2cccn2)CC1 374831276 XSFGIXWAJRXPPW-UHFFFAOYSA-N 298.412 0.383 0 40 CCAB CN1N=C(C(=O)N[C@@H]2CCN3CCCC[C@@H]23)CCC1=O 60568074 KINIVKDWZPQWBV-PWSUYJOCSA-N 278.356 0.338 0 40 CCAB CCCNC(=O)CN1CCC[C@@H](C(=O)OCC)C1 47915643 IGDJNDDURQUWHF-LLVKDONJSA-N 256.346 0.788 0 40 CCAB CCN1CN(C(=O)NCc2ncccc2C)CC1=O 192860068 WZQFPDWDDQJMPA-UHFFFAOYSA-N 262.313 0.721 0 40 CCAB COc1ncccc1C(=O)N1CCO[C@H](C(=O)O)C1 49871574 LBBPYKHXWIBKHT-VIFPVBQESA-N 266.253 0.016 0 40 CCAB COC(=O)c1nnn2cc(-c3cccs3)[nH]c(=O)c12 80316396 PBOYXUKQTYYTGF-UHFFFAOYSA-N 276.277 0.933 0 40 CCAB C[C@@H](CNS(N)(=O)=O)c1nc2ccccc2o1 96446691 RAYXCYZWZWENRH-ZETCQYMHSA-N 255.299 0.724 0 40 CCAB CCCCN(C)S(=O)(=O)N[C@@H]1C=C[C@H](CO)C1 96483573 JXZIPTGUQYPNBT-WDEREUQCSA-N 262.375 0.490 0 40 CCAB Nc1nccnc1[C@@H]1CN(C(=O)c2ccon2)CCO1 257323425 WKCILSJJTSWEIU-VIFPVBQESA-N 275.268 0.261 0 40 CCAB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CN)C(=O)O)cc1 252515875 OGGTVMVRAZRNNO-NQBHXWOUSA-N 299.348 0.235 0 40 CCAB Cc1cn(C)c([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1 257281190 OOBHEMKHUJPCNT-LBPRGKRZSA-N 287.323 0.732 0 40 CCAB CNc1cc(C)nc([C@@H]2COCCN2CCO)n1 257238466 HLCNYBCLUCMOCO-JTQLQIEISA-N 252.318 0.192 0 40 CCAB COCC(=O)N1CC2(C[C@@H](Oc3ccccn3)CCO2)C1 575402979 GJROAJXCVOKKQJ-LBPRGKRZSA-N 292.335 0.867 0 40 CCAB COC(=O)COC(=O)c1ccccc1OCC(=O)OC 149136485 VBCKMWCKTSNFIM-UHFFFAOYSA-N 282.248 0.568 0 40 CCAB Cc1ccc(N2CCC[C@H](C(=O)N3CCOCC3)C2)nn1 585234273 CQDXSLGCTDGXJM-ZDUSSCGKSA-N 290.367 0.860 0 40 CCAB C[C@H](CO)NC(=O)CCC(=O)c1ccc2c(c1)OCCO2 62159247 YHPZSILLEIIARG-SNVBAGLBSA-N 293.319 0.918 0 40 CCAB O=c1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c2ccccc12 5642783 OILOXGIUGAENRX-QMMMGPOBSA-N 280.305 0.049 0 40 CCAB CNCc1ccccc1S(=O)(=O)N1CCOCC1 12370848 ASGSHKVYZRSASF-UHFFFAOYSA-N 270.354 0.427 0 40 CCAB CN(C)C(=[O+]N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N(C)C 17723797 GPBNVFDFVXCHMV-DTIDVZRVSA-N 278.332 0.487 0 40 CCAB CCCNC(=O)CSc1nnnn1-c1ccc(O)cc1 6881287 BWWHGZKVXPPWQZ-UHFFFAOYSA-N 293.352 0.986 0 40 CCAB COCCn1nc(C(=O)N2C[C@H](C)O[C@H](C)C2)ccc1=O 40467764 ZBLILFDLXVONAO-PHIMTYICSA-N 295.339 0.139 0 40 CCAB CCc1cc(CNC(=O)CNC[C@H]2CCCO2)on1 195543450 NJSMYJKZEPCDNH-LLVKDONJSA-N 267.329 0.622 0 40 CCAB Cc1ncnc2c1CCN(C(=O)c1cc[nH]n1)CC2 1565549469 XPEHAVZJXDETBI-UHFFFAOYSA-N 257.297 0.749 0 40 CCAB C=CC(=O)N1CCC[C@@](C(=O)NC)(n2cccn2)C1 2055772430 IGDCGIGJLVKECY-CYBMUJFWSA-N 262.313 0.133 0 40 CCAB Cc1cc(C(=O)NC[C@H]2CCCO2)ccc1-n1cnnn1 40511883 DXEJDONXPYEMBZ-GFCCVEGCSA-N 287.323 0.880 0 40 CCAB CNC[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 40597521 DOPQURSWCPHJIR-SNVBAGLBSA-N 272.374 0.040 0 40 CCAB O=C(NCCc1ccc(Cl)cc1)[C@H]1C[C@H](O)CN1 40853470 RDCAANLRCLXKSN-NWDGAFQWSA-N 268.744 0.722 0 40 CCAB CCOC(=O)N1CCC(NC(=O)CCCN)CC1 11755425 MESSCAXUBUIPRC-UHFFFAOYSA-N 257.334 0.462 0 40 CCAB in-vitro O=C1CCN(C[C@H](O)COCc2ccco2)CC1 2641657 NLTQLBGNDNMOCH-LBPRGKRZSA-N 253.298 0.822 0 40 CCAB Cn1c(=S)c2[nH]c(SCCN)nc2n(C)c1=O 1657072 OHAMGOXGOKLILR-UHFFFAOYSA-N 271.371 0.380 0 40 CCAB O=C([C@H]1CCCO1)N1CCN(c2nccs2)CC1 60846884 VKZWRKBSAYPNLD-SNVBAGLBSA-N 267.354 0.971 0 40 CCAB COc1ccccc1S(=O)(=O)NCc1ccnn1C 46800506 RQCPGSPMSQVITR-UHFFFAOYSA-N 281.337 0.907 0 40 CCAB CN1C(=O)N[C@](C)([C@H]2CCCN(C[C@@H]3CCOC3)C2)C1=O 76059026 JSSKWEWUYMVJIB-SLEUVZQESA-N 295.383 0.675 0 40 CCAB CC(C)n1cc(S(=O)(=O)N[C@H]2CN(C)C[C@@H]2C)cn1 76058231 IPWWKZCXGDIFQK-JQWIXIFHSA-N 286.401 0.692 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)Cc2ccon2)C1 76058392 RHZCUVRRSMBDSU-GXSJLCMTSA-N 273.358 0.434 0 40 CCAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCOCC1 23695622 HZONDZUYMBZPLF-LBPRGKRZSA-N 277.324 0.516 0 40 CCAB O=C(O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C1=O 100135385 DLXXALMFLHHCTQ-DBPGGULWSA-N 295.291 0.336 0 40 CCAB in-vitro CC(=O)N[C@@H]1CCCN(C(=O)c2ccc(CN)cc2)C1 37815194 NRVRJLZKJVBGKU-CQSZACIVSA-N 275.352 0.886 0 40 CCAB Cc1cnc(C(=O)NCCc2nnc3ccccn23)cn1 28024274 LXFWTPASJQLIFS-UHFFFAOYSA-N 282.307 0.800 0 40 CCAB Cc1noc(CCNC(=O)NC[C@H]2CCCO2)n1 69367165 ZGTFHVWRDHFCPJ-SECBINFHSA-N 254.290 0.399 0 40 CCAB COc1ccc(OCCN(C)S(C)(=O)=O)cc1 69369099 IDXKNTPGDUTGPS-UHFFFAOYSA-N 259.327 0.965 0 40 CCAB N[C@@H]1CCc2c(ccc(=O)n2CCN2CCCC2=O)C1 306136687 QAFRUIPUPZTZEQ-GFCCVEGCSA-N 275.352 0.287 0 40 CCAB Cn1nccc1/C=C/C(=O)NCc1nc(C(=O)O)cs1 90932730 HYUXAISSFJAPHT-NSCUHMNNSA-N 292.320 0.904 0 40 CCAB Cn1cnc(CNC(=O)NC2Cc3ccccc3C2)n1 97140435 POPUYDMTHZSRFN-UHFFFAOYSA-N 271.324 0.782 0 40 CCAB COc1cc(C)nc(N2CCC(NC(N)=O)CC2)n1 72312253 JNXBCDXGVQBFAW-UHFFFAOYSA-N 265.317 0.431 0 40 CCAB COC(=O)[C@@H](C)N(C(=O)c1cnc(C)cn1)C1CC1 78710049 XLMROXIJRADHOK-SECBINFHSA-N 263.297 0.951 0 40 CCAB COc1cccc(N(Cc2n[nH]c(=O)[nH]2)C(C)=O)c1 79501533 JDXPDMRUEPLDNQ-UHFFFAOYSA-N 262.269 0.660 0 40 CCAB CC[C@H]1CC[C@H](C(=O)N2CC[C@@](O)(C(N)=O)C2)CC1 253397325 XQMBJAPLAUHFON-MJVIPROJSA-N 268.357 0.652 0 40 CCAB O=S(=O)(c1ccc(F)c(F)c1F)N1CCNCC1 36259535 CQMUVUJEIQGXIW-UHFFFAOYSA-N 280.271 0.698 0 40 CCAB O=C(c1cccc(-n2cnnn2)c1)N1CCCCO1 189574574 WRCSNLZZXLLYMO-UHFFFAOYSA-N 259.269 0.830 0 40 CCAB C[C@H](NC(=O)COc1ccccc1)C(=O)NCCN(C)C 47653728 UIXQTRFMIAXZEG-LBPRGKRZSA-N 293.367 0.248 0 40 CCAB CN1CCN(c2cnc(Br)cn2)CC1 44117756 YVQREONPNAGFGC-UHFFFAOYSA-N 257.135 0.991 0 40 CCAB CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(CCF)CC2)O1 96243565 YSOVISMVHZFUMZ-NSHDSACASA-N 296.346 0.289 0 40 CCAB CC(C)c1cc(C(=O)N2CCCNCC2)n(C)n1 95971477 VKZCMNZJMSSITO-UHFFFAOYSA-N 250.346 0.979 0 40 CCAB N[C@H](C(=O)Nc1cnc2c(c1)C[C@H](N)CC2)C1CCC1 333319217 UCROUKWASJUURR-RISCZKNCSA-N 274.368 0.964 0 40 CCAB CS(=O)(=O)[C@H](CO)[C@@H](O)c1cccc(Cl)c1 96521772 LOUMIOJPEHRLBH-ZJUUUORDSA-N 264.730 0.779 0 40 CCAB O=C1CO[C@@H]2CN(CC3CCOCC3)C[C@H]2N1CC1CC1 96054263 RRFJTOQEAZSVKG-HUUCEWRRSA-N 294.395 0.735 0 40 CCAB O=c1/c(=C/Nc2ccccc2F)sc2ncnn12 256055832 VURPKASKGTUBEE-UITAMQMPSA-N 262.269 0.859 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)/C=C/c2ccccc2)C[C@H]1O 257263771 LRIZDEMPVKSRJY-GODNBWANSA-N 274.320 0.408 0 40 CCAB Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)N3CCCC3)C2)n1 257306019 SSNGXFKVYZBCSB-LLVKDONJSA-N 284.385 0.848 0 40 CCAB CC(=O)N1CCN[C@@H](C(=O)NCCc2ccccc2)C1 257258891 KVXODZADNQDSGM-CQSZACIVSA-N 275.352 0.166 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2c(C)noc2C)CCO1 257249361 JHXAZAGQHKNPFV-ZDUSSCGKSA-N 281.312 0.269 0 40 CCAB Cc1noc(C)c1CC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 257329838 XLTFPEKMLHIJJU-ZIAGYGMSSA-N 293.367 0.501 0 40 CCAB Cc1ccccc1OCCNC(=O)[C@H]1CNCCN1C 257269846 MRQMIEXOLLMZRP-CYBMUJFWSA-N 277.368 0.394 0 40 CCAB CCOc1cc(N[C@@H]2C[C@@H](C(=O)O)C[C@@H]2O)ncn1 662895840 HNNWPFGNSKJPTB-HLTSFMKQSA-N 267.285 0.511 0 40 CCAB CCN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1 46465605 PWMGWFAGZXBXLE-UHFFFAOYSA-N 296.392 0.868 0 40 CCAB CC(C)CNC(=O)CNS(=O)(=O)c1ccccc1 45969703 AEWMMMYYCKDTAA-UHFFFAOYSA-N 270.354 0.737 0 40 CCAB O=C(NCCN1CCOCC1)c1scnc1Cl 47303068 QCLZXTGIOXDWDJ-UHFFFAOYSA-N 275.761 0.859 0 40 CCAB CCc1nnnn1CC(=O)NC(=O)Nc1ccccc1 49423048 YKBAXNUCWMMKKJ-UHFFFAOYSA-N 274.284 0.584 0 40 CCAB C[C@@H](C(N)=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1 69326924 FZOQYMFRDVXCTQ-VIFPVBQESA-N 297.305 0.596 0 40 CCAB COC(=O)c1ccccc1C(=O)N1C[C@](C)(O)CO1 165490090 YNLMJEPXHLXGRQ-ZDUSSCGKSA-N 265.265 0.612 0 40 CCAB O=C(COc1ccccc1F)N[C@@H]1C[C@H](O)[C@@H](CO)C1 107286760 XTDHWPUKYDOJOS-SCVCMEIPSA-N 283.299 0.453 0 40 CCAB CC1(C)CCC[C@]2(C)[C@@H]1[C@@H](O)C=C(CO)[C@]2(O)C(=O)O 225446783 LZNVQLZWBFBDBG-DRABBMOASA-N 284.352 0.928 0 40 CCAB biogenic,in-vitro CN(C)CCCNC(=O)C(=O)Nc1ccc(F)cc1 4583700 WBJSISNGFQFBAT-UHFFFAOYSA-N 267.304 0.832 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2cc(C3CC3)ncn2)C1 1888834158 VEICAYAFVHBVDK-GFCCVEGCSA-N 250.277 0.758 0 40 CCAB C[C@H]1CO[C@H](C)CN1CC(=O)Nc1sccc1C(N)=O 27641198 CFWWIRCAKPAFTA-DTWKUNHWSA-N 297.380 0.895 0 40 CCAB CC[C@@](C)(CNc1cnn(CC(=O)NC)c1)OC 319910264 QZYPZSIIKNAEMT-LBPRGKRZSA-N 254.334 0.856 0 40 CCAB Cc1cc([C@@H](O)CNS(=O)(=O)c2cnn(C)c2)c(C)o1 1565520171 IEQAWLSAMJTUDQ-LBPRGKRZSA-N 299.352 0.642 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)[C@@H]3CCOC3)CC[C@H]2C1 1565545512 HUHBTHZZDPCHNI-RRFJBIMHSA-N 296.411 0.981 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)c1ccnnc1 2055730075 XFEOLAABQIGCEV-SECBINFHSA-N 274.280 0.244 0 40 CCAB COC(=O)[C@H]1OC2(CCCCC2)O[C@@H]1C(=O)OC 80144 QEMDNGOZZKFXRH-IUCAKERBSA-N 258.270 0.777 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CCCNC1 20255678 JMZUTXGTNPLHRG-SECBINFHSA-N 258.347 0.057 0 40 CCAB O=C(c1cnccn1)N1CCN(C(=O)C2CCCC2)CC1 31193319 SHAUXUNFWDXJON-UHFFFAOYSA-N 288.351 0.951 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N(CC(N)=O)CC(C)C 31656930 BJKPUBXPJAXHGU-UHFFFAOYSA-N 289.357 0.423 0 40 CCAB Cn1ccc(NC(=S)NCCN2CCOCC2)n1 20428459 VBMKFVJZDHNUIA-UHFFFAOYSA-N 269.374 0.039 0 40 CCAB C[C@@H](CO)NC(=O)Nc1cccc(N2CCNC2=O)c1 40540499 YRZVYDBSMXEEQM-VIFPVBQESA-N 278.312 0.719 0 40 CCAB O=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1 241070 XDAJHYFGFMWBOF-UHFFFAOYSA-N 269.216 0.975 0 40 CCAB COCCNC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 29464779 JFAUVGNRIVFQPO-UHFFFAOYSA-N 297.355 0.346 0 40 CCAB CCOC(=O)[C@@H]1CC1(C(=O)OCC)C(=O)OCC 2028352 ZQGANJPKLOBZQD-QMMMGPOBSA-N 258.270 0.682 0 40 CCAB CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@](C)(O)CC1=O 4729810 MFZCOZQVWJIXPD-RVBZMBCESA-N 272.297 0.459 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)Cc2cccs2)[C@@H]2CCO[C@H]12 108527247 WHPICQWUACWYTC-DMDPSCGWSA-N 294.376 0.653 0 40 CCAB Cn1c(=O)c2[nH]c(CCCCCC(=O)O)nc2n(C)c1=O 8581224 HAKAABXXLDREMT-UHFFFAOYSA-N 294.311 0.148 0 40 CCAB COC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 815502 LLOIJOIHLHKQKL-LLVKDONJSA-N 290.319 0.637 0 40 CCAB COc1cc(CNCCNC[C@H](C)O)cc(OC)c1OC 22076142 AEBQXEBURRZCGL-NSHDSACASA-N 298.383 0.772 0 40 CCAB Cn1ncc2c(N3CCC[C@H]3C(=O)NC3CC3)ncnc21 25570532 MIMSSSUDPOZROO-NSHDSACASA-N 286.339 0.611 0 40 CCAB CN(CC(=O)NC(C)(C)C)c1cnn(C)c(=O)c1Cl 26082389 PTXCQUMPXGKBGY-UHFFFAOYSA-N 286.763 0.785 0 40 CCAB CCCOC(=O)[C@H](CC)Sc1n[nH]c(=O)[nH]c1=O 1747415 MOXGJQYQNIHNMJ-LURJTMIESA-N 273.314 0.282 0 40 CCAB CC[C@@H](C)NC(=O)CN1C[C@@H](C(N)=O)Oc2ccccc21 12599602 RZIBFVARLRSQMH-MFKMUULPSA-N 291.351 0.654 0 40 CCAB CCCN(C)C(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 108456755 VNKAGJIIGXRAQN-YRRQLQLVSA-N 276.336 0.662 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)O[C@@H]2CCOC2=O)cc1 3349573 KHXZMYLUPHPCBG-SNVBAGLBSA-N 284.289 0.562 0 40 CCAB O=C(NC[C@@H](O)COc1ccccc1)Nc1cn[nH]c1 48236030 YOTFMOBHRDRBIK-LLVKDONJSA-N 276.296 0.971 0 40 CCAB O=C(NCCN1CCOCC1)NCc1cccs1 48363194 ZANHCYNBFZQJMX-UHFFFAOYSA-N 269.370 0.880 0 40 CCAB CCc1nc(NC(=O)[C@@H]2C[C@@H](O)CN2)sc1C 49184657 HMGNNHHMWHPDPI-APPZFPTMSA-N 255.343 0.675 0 40 CCAB CCCNC(=O)[C@H](C)NS(=O)(=O)c1c(C)noc1C 25425835 SXUIMSABJOYWLU-QMMMGPOBSA-N 289.357 0.484 0 40 CCAB Cc1cccc2nc(C(=O)N[C@@H]3CCCNC3=O)cn12 49498158 QABQNTSTARQVCZ-SNVBAGLBSA-N 272.308 0.651 0 40 CCAB C/C(NN1CCCCCC1)=C1\C(=O)NC(=O)N=C1O 5046144 KCTOVEGGYQCCDN-UHFFFAOYSA-N 266.301 0.847 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2Cc1ccccc1 4227006 BYAGIGIRJJKMRN-WDEREUQCSA-N 282.390 0.542 0 40 CCAB CCN1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1 22167612 GZPXEUKPVDAREX-UHFFFAOYSA-N 298.364 0.711 0 40 CCAB COCCNC(=O)[C@H]1CCCN(c2ncccn2)C1 4966221 BVWAVHGDPWDADZ-NSHDSACASA-N 264.329 0.456 0 40 CCAB CN(C)S(=O)(=O)c1nc(Cl)c2[nH]cnc2n1 22913224 UPBVWCOGFNJEGE-UHFFFAOYSA-N 261.694 0.257 0 40 CCAB in-vitro C[C@@H](O)CN1CCN(C[C@@H](O)COCc2ccco2)CC1 71847294 HKJSFHJOHDDRBS-ZIAGYGMSSA-N 298.383 0.156 0 40 CCAB COc1cc([C@H]2NN=C3SCC(=O)N3N2)ccc1O 19923023 LRPKBQLTQOXIOI-JTQLQIEISA-N 280.309 0.354 0 40 CCAB CC(=O)c1c[nH]c(C(=O)N(CCN(C)C)CCN(C)C)c1 72255099 IELDIRXQWRQFQG-UHFFFAOYSA-N 294.399 0.783 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)c3cnns3)CCO2)n1 89289800 ZDWYIOXMKJAFCX-ZETCQYMHSA-N 294.340 0.432 0 40 CCAB CCCCN[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 89954767 HUPZHRNHPLQNDY-NWDGAFQWSA-N 260.403 0.638 0 40 CCAB COCCCNC(=O)C(=O)NC1CCC(C)CC1 408708383 YSFQGZKLQDJDLO-UHFFFAOYSA-N 256.346 0.834 0 40 CCAB CC(=O)N1CCCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 42464990 UCPDJEFWWTYAAV-UHFFFAOYSA-N 276.340 0.982 0 40 CCAB CC(=O)NCCn1cnc2sc(C)cc2c1=O 32553543 YESCDRQMFQVROK-UHFFFAOYSA-N 251.311 0.903 0 40 CCAB Cc1c(I)c(N)nn1CCC(N)=O 72339482 REXWMWNGMFRXLB-UHFFFAOYSA-N 294.096 0.254 0 40 CCAB O=C([C@@H]1COc2ccccc2O1)N1CCC[C@@H](O)C1 35106580 XWAYGGBYURUVNR-MFKMUULPSA-N 263.293 0.810 0 40 CCAB CC(C)NC(=O)OC[C@](C)(COC(N)=O)C[C@@H](C)O 77293440 NDWLQBKONOLZFQ-SKDRFNHKSA-N 276.333 0.994 0 40 CCAB in-vitro CCCOC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 43856604 PZMLCXPGYZXMIJ-LBPRGKRZSA-N 254.286 0.660 0 40 CCAB Cc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)cc1 40168937 LLVHDJUZYZEJJB-WDEREUQCSA-N 266.322 0.690 0 40 CCAB CCCCn1nnc(N2C[C@@H](C(=O)OCC)CC2=O)n1 45888035 GFCVIUJRHXMAOI-VIFPVBQESA-N 281.316 0.389 0 40 CCAB N[C@H]1CCN(c2nccn(-c3ccc(F)cc3)c2=O)C1 96530587 YGGCJDCAPCAKGT-NSHDSACASA-N 274.299 0.909 0 40 CCAB Fc1cnc(NC[C@@H]2CO[C@]3(CNCCOC3)C2)nc1 96240580 UKEIDCHBDSGIIJ-MFKMUULPSA-N 282.319 0.423 0 40 CCAB COCCN1CC[C@@H]2[C@@H]1CC(=O)N2Cc1cccnc1 96063879 YSXUMYIZVMVQST-KGLIPLIRSA-N 275.352 0.903 0 40 CCAB C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)CCCn1ccnc1 96412801 ONFJYHZBPDLIRT-RYUDHWBXSA-N 299.396 0.697 0 40 CCAB CN(C)c1cc(NCc2cnc3n2CCNCC3)ncn1 96197145 UTLMXMRAZFGLOL-UHFFFAOYSA-N 287.371 0.497 0 40 CCAB CN(C)C(=O)CN1CCC2(C1)CN(Cc1cccn1C)C2 96202644 CKYSXJITMPMDIM-UHFFFAOYSA-N 290.411 0.621 0 40 CCAB Cn1cnn(CC(=O)N2CCc3ccccc3C2)c1=O 95442528 FLUGBTBUSXVIPS-UHFFFAOYSA-N 272.308 0.167 0 40 CCAB CS(=O)(=O)NC[C@@H]1CN(CC2CCC2)Cc2cncn21 247533681 PRVOFRHTRHWOSY-CYBMUJFWSA-N 298.412 0.589 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@H]1c1ccc2c(c1)OCO2 242437294 BWXFFAYEROOJEF-WOPDTQHZSA-N 269.322 0.643 0 40 CCAB CN1C[C@H](c2ccccc2)[C@H]2CN(CC(N)=O)CC[C@H]21 257337948 YVCRSNAQXGQURM-RBSFLKMASA-N 273.380 0.891 0 40 CCAB COc1ncc(CN2CCOC[C@H]2c2ccn[nH]2)cn1 257238372 HKRQGOAVTARMCJ-LBPRGKRZSA-N 275.312 0.782 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN1c1cnccn1 257242574 IDDWIRWLMTWBEK-VIFPVBQESA-N 293.352 0.945 0 40 CCAB CCn1ncc(I)c1CO 685936387 VFBVSHQADUQGGO-UHFFFAOYSA-N 252.055 1.000 0 40 CCAB COc1ccc(F)cc1S(=O)(=O)NCC1(CO)CC1 49030136 ZPCHWHUNUVMMHV-UHFFFAOYSA-N 289.328 0.885 0 40 CCAB CCNC(=O)N1CCC(c2nn(C)c(=O)n2C2CC2)CC1 77148942 KZXNBGUNENZHQK-UHFFFAOYSA-N 293.371 0.826 0 40 CCAB C[C@H](NS(C)(=O)=O)C(=O)N[C@H]1c2ccccc2C[C@@H]1C 106914665 NAWGYCWFCUCQGV-OUJBWJOFSA-N 296.392 0.974 0 40 CCAB CC1CCC(O)(CN(C)CC(=O)N2CCC(O)CC2)CC1 95430719 DFDVHUXOUAJNMO-UHFFFAOYSA-N 298.427 0.843 0 40 CCAB Cc1ccc(N2CCN(c3cnccn3)CC2)nn1 663383645 AKLHYDBEAILRNX-UHFFFAOYSA-N 256.313 0.902 0 40 CCAB CCS(=O)(=O)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1 5222135 LORIFXKBMUMJBF-SNVBAGLBSA-N 286.328 0.870 0 40 CCAB CSCCOC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 5328550 RNBITUPTTPEOLD-KZVJFYERSA-N 260.311 0.771 0 40 CCAB CCC[C@@H]1CN(C(=O)[C@@H](C)N)CCN1CCOC 158142065 CCLRZWXFQFMPBR-VXGBXAGGSA-N 257.378 0.293 0 40 CCAB O=C(NCc1nc(C2CCOCC2)no1)c1ccno1 575605582 GDSNHLTWSUYPEY-UHFFFAOYSA-N 278.268 0.882 0 40 CCAB Cc1cc(C(=O)N2CC[C@H](N3C(=O)CNC3=O)C2)c(C)o1 575605065 GTCRWDWOIYUNOM-JTQLQIEISA-N 291.307 0.663 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)Nc1ccon1 585149748 METNHYUHNWJDNV-APPZFPTMSA-N 251.286 1.021 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 9256512 ZOZQJXQEXVXSNK-UHFFFAOYSA-N 282.774 0.768 0 40 CCAB Cn1cnc(S(=O)(=O)NCc2cccnc2)c1Cl 27934458 XZYXRTHRPGCSQO-UHFFFAOYSA-N 286.744 0.947 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1COCC1(C)C 11923641 DGUQNSDCEJFDEJ-UHFFFAOYSA-N 259.331 0.486 0 40 CCAB COC(=O)[C@H]1C[C@H](OC)CN1C(=O)c1snnc1C 217601339 SSINHYFIALYGKB-JGVFFNPUSA-N 285.325 0.249 0 40 CCAB O=C(NCc1cn(-c2cccnc2)nn1)NC1CC1 575618713 NVIDEPHMFJTMBK-UHFFFAOYSA-N 258.285 0.624 0 40 CCAB O=C(CC1CCCC1)NC[C@]1(OCCO)CCOC1 617717696 LAFUMLIUSSIMBS-CQSZACIVSA-N 271.357 0.851 0 40 CCAB c1nc(N2CCOCC2)c2ncn(C[C@H]3CCCO3)c2n1 2298047635 UAJIQAKIQJXJGW-LLVKDONJSA-N 289.339 0.842 0 40 CCAB O=C([C@@H]1CCCN(c2cnccn2)C1)N1CCOCC1 40486157 FHEDMDLUUQZRPI-GFCCVEGCSA-N 276.340 0.552 0 40 CCAB Cn1c(=O)[nH]c(=O)c2[nH]c(NCc3ccccc3)nc21 40960 KFDJJIFGYJNRIH-UHFFFAOYSA-N 271.280 0.562 0 40 CCAB COc1ccc(O[C@@H](C)C(=O)N2CCNC(=O)CC2)cc1 59883602 VZBOQPCSRQSKAC-NSHDSACASA-N 292.335 0.811 0 40 CCAB CN(C)S(=O)(=O)N(CC(=O)O)c1ccccc1 582828 PMAHLGXWXXYHFE-UHFFFAOYSA-N 258.299 0.384 0 40 CCAB Cc1noc(CNCC2CCN(C[C@@H](C)O)CC2)n1 69570213 WCUGAVZKKAOARX-SNVBAGLBSA-N 268.361 0.560 0 40 CCAB CC1CCC(NC(=O)[C@H](C)NC[C@@H]2CN(C)CCO2)CC1 69565060 UXWMHRVGOWBWCO-OOJKYFRXSA-N 297.443 0.990 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N[C@@H]2CCc3ncnn3C2)no1 69534765 YKKNDWWCNHNZRT-NXEZZACHSA-N 290.327 0.506 0 40 CCAB Cn1c(=O)c2c(nc(OCC(C)(C)C)n2C)n(C)c1=O 1648250 PAVHASSRVWVCLU-UHFFFAOYSA-N 280.328 0.396 0 40 CCAB Cn1ncc2c(=O)n(Cc3noc(-c4ccco4)n3)cnc21 32789046 UNDGWERMDVXFLO-UHFFFAOYSA-N 298.262 0.821 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@@H](O)[C@H]3OC(C)(C)O[C@@H]32)O1 4521412 JWWCLCNPTZHVLF-LOLPMWEVSA-N 260.286 0.375 0 40 CCAB CCNS(=O)(=O)c1ccc(NC(C)=O)c(OC)c1 10031756 LMCCKAVQXZBWFF-UHFFFAOYSA-N 272.326 0.952 0 40 CCAB Cn1nc(C(=O)Nn2cnnc2)cc1C(F)(F)F 2766789 YSZKSFHRSUMODD-UHFFFAOYSA-N 260.179 0.414 0 40 CCAB CN(C)C(=O)c1cc2c(=O)n3ccccc3nc2n1C 2916924 JHHGBBDSXPBIBL-UHFFFAOYSA-N 270.292 0.888 0 40 CCAB Cc1nc2c(N3CCSCC3)nc(N)nc2n1C 57279254 CYTGWUOJNRYQDI-UHFFFAOYSA-N 264.358 0.807 0 40 CCAB CON(C)C(=O)c1ccc(=O)n(-c2ccccc2)n1 24543052 LFBROVHUOYRRLQ-UHFFFAOYSA-N 259.265 0.866 0 40 CCAB O=C1NC(=O)[C@H]2[C@H]1[C@@H](c1ccco1)NN2Cc1ccccc1 101801565 POQODQPYHFVSQT-MGPQQGTHSA-N 297.314 0.982 0 40 CCAB CC(C)[C@@H](CNC(=O)c1csnn1)N1CCOCC1 41688691 IBPDEYDOHZHEMH-LLVKDONJSA-N 284.385 0.625 0 40 CCAB CN(CC1CC1)C(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 106513711 WTLLDRVVLCCYAU-CDGCEXEKSA-N 288.347 0.662 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)CC(C)(C)C)CC1 69739955 LCZADNMBHFRZEZ-ZDUSSCGKSA-N 286.416 0.964 0 40 CCAB CCCCNC(=O)NCCn1nc2ccccn2c1=O 58161675 CDGXLBAFZCRASD-UHFFFAOYSA-N 277.328 0.595 0 40 CCAB N=c1c2cnn(-c3ccc4c(c3)OCO4)c2ncn1N 103707116 FBOGJEVCSDSRKG-UHFFFAOYSA-N 270.252 0.144 0 40 CCAB CCCn1nc(C(=O)N[C@H](C)Cn2cccn2)ccc1=O 36843623 MPAGTPRSDVXRDC-LLVKDONJSA-N 289.339 0.668 0 40 CCAB CC[C@H](C)[C@H](NC(=O)N1CCOCC1)C(=O)OC 6224661 GQZIMDKFUGFLJD-UWVGGRQHSA-N 258.318 0.616 0 40 CCAB CC[C@@H](c1nnc(S)n1CCN1CCOCC1)N(C)C 19229944 WGWFKINWKADQOB-NSHDSACASA-N 299.444 0.912 0 40 CCAB CCNC(=O)CCN1CCCC[C@@H]1C(=O)N1CCOCC1 66892482 DPTRCQRVQUZWLA-CYBMUJFWSA-N 297.399 0.226 0 40 CCAB O=C(Cn1cnc(-c2ccccc2)n1)N1CCOCC1 71910349 CLIVOVNXZFMOEY-UHFFFAOYSA-N 272.308 0.804 0 40 CCAB COC(=O)c1cncc(N2CCN3CCCC[C@@H]3C2)n1 94440317 CXKVYGCJYGQRMP-LLVKDONJSA-N 276.340 0.938 0 40 CCAB Cc1ocnc1C(=O)N[C@H]1CCc2nnc(C)n2C1 97198406 CZYZPYMDZZOZRR-VIFPVBQESA-N 261.285 0.628 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)C[C@H]1CCCCO1 95031446 IWCZDIPJRAMZJJ-ZJUUUORDSA-N 257.286 0.258 0 40 CCAB CCN1CC[C@@H](N(C)c2cnn(C)c(=O)c2Cl)C1 95959054 GXVNMFVZCYQJKD-SECBINFHSA-N 270.764 0.964 0 40 CCAB COc1ccc(OC[C@@H](O)CN2CCCNCC2)cc1 64875937 XXNPCODZQKWCJY-ZDUSSCGKSA-N 280.368 0.730 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCc3nc(C)cn3C2)[nH]n1 72279180 RAIBKZVZCCCEGH-JTQLQIEISA-N 259.313 0.968 0 40 CCAB CN1C(=O)CO[C@@H](C(=O)NC2CC2)[C@@H]1c1ccccc1 72237952 DPALDAFOHFGGHG-UONOGXRCSA-N 274.320 0.864 0 40 CCAB COC(=O)CN1CCN(CC(F)(F)C(F)F)CC1 79350342 DSKBCQHKTOEIOJ-UHFFFAOYSA-N 272.242 0.677 0 40 CCAB NCC(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)C1 79392793 OAPDFULMAFAUJY-GFCCVEGCSA-N 277.324 0.472 0 40 CCAB CN(c1ccc(CC(=O)NC2CC2)cc1)S(C)(=O)=O 225976216 ZBZXOQVAJYXRHG-UHFFFAOYSA-N 282.365 0.904 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23C=C[C@]12CC=CC3 45070894 VCYLHQAOXOQRAP-HGSJOUDDSA-N 269.304 0.907 0 40 CCAB CCCS(=O)(=O)N1CCC(NC(=O)NC)CC1 47703026 RTXNXKQWQONHRA-UHFFFAOYSA-N 263.363 0.120 0 40 CCAB O=C(NCCCS(=O)(=O)c1ncc[nH]1)C1CCCC1 96485844 YOVSXTRTQNQGPR-UHFFFAOYSA-N 285.369 0.880 0 40 CCAB Cc1n[nH]c(C)c1CCC(=O)N1CCC(N)CC1 96517441 SWMHXOHVKXTECO-UHFFFAOYSA-N 250.346 0.909 0 40 CCAB CCO[C@H]1C[C@H](NC(=O)CCn2cncn2)C1(C)C 96414723 QJUODBIZFJRYDL-QWRGUYRKSA-N 266.345 0.988 0 40 CCAB CN(C)Cc1cnc2n1CCN(C[C@H]1CCOC1)CC2 96196818 GTPIUPYBZBJXOC-CYBMUJFWSA-N 278.400 0.839 0 40 CCAB CN1C[C@H](C(=O)N2CCN3CCCC[C@H]3C2)CC1=O 245240303 QPKBBDICFQIPDY-NEPJUHHUSA-N 265.357 0.161 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)N[C@H]1CCCC[C@H]1C 243438442 NAJDWYFZDSEEPV-MXWKQRLJSA-N 256.346 0.568 0 40 CCAB Cc1ccc(C(=O)N[C@H]2CC23CCN(C=O)CC3)c(O)n1 585142292 SERXTDCXZJVYPI-LBPRGKRZSA-N 289.335 0.836 0 40 CCAB CN1C(=O)c2cccn2[C@@H]2CN(C(=O)C3CC(O)C3)C[C@H]21 585109848 AUDKDUZDJDEGDU-IOCWDNCASA-N 289.335 0.097 0 40 CCAB CCN1CC(=O)N[C@H]1c1c2c(nn1C)CCSC2 887329416 GWTQMCMECUZPGA-GFCCVEGCSA-N 266.370 0.660 0 40 CCAB CCN1CCC[C@H]1CNC(=O)NCc1ncn(C)n1 92284407 HKSVOCDYKDTSHG-JTQLQIEISA-N 266.349 0.099 0 40 CCAB O=C(N[C@@H]1CCC12CCOCC2)c1cnc(O)[nH]1 585406227 APLLHBPLDMCXLP-SECBINFHSA-N 251.286 0.804 0 40 CCAB CN1C(=O)CO[C@H]2CCN(Cc3cncn3C)CC[C@@H]21 1614856205 NGXBJQLZPOMCLJ-STQMWFEESA-N 278.356 0.242 0 40 CCAB CC(=O)N1C[C@H]2NC(=O)c3ccccc3C(=O)[C@@]2(C)C1 19019479 MRYXOKWQBRLWDL-DOMZBBRYSA-N 272.304 0.850 0 40 CCAB O=c1scnn1Cc1noc(C2CCOCC2)n1 155205228 FISZMPKUETUTNB-UHFFFAOYSA-N 268.298 0.630 0 40 CCAB CC(C)(CN1CCNCC1)NS(=O)(=O)c1ccccc1 22027386 PTBDZPXGWGDMQV-UHFFFAOYSA-N 297.424 0.649 0 40 CCAB CN1C[C@H]2CN(Cc3cscn3)CC[C@@H]2OCC1=O 2037980852 KDLACYZVSWVUCR-JQWIXIFHSA-N 281.381 0.822 0 40 CCAB COCCNC(=O)C(=O)NCCc1cccc(OC)c1 9911428 HFUUZFTVWHTQFF-UHFFFAOYSA-N 280.324 0.117 0 40 CCAB O=C(OCCN1CCOCC1)N1CC[C@@H](OCC2CC2)C1 575618844 PQWTYLLHHHZBBI-CQSZACIVSA-N 298.383 0.956 0 40 CCAB COc1ccccc1COC[C@H](O)CN1CCN(C)CC1 40459149 KBDVDNDOEOVTAH-OAHLLOKOSA-N 294.395 0.820 0 40 CCAB COC(=O)CC[C@]1(C)SC(NC(C)=O)=NN1C(C)=O 183466 ZIKCPSVLVFCBLP-NSHDSACASA-N 287.341 0.658 0 40 CCAB Cc1ccc(N2N=C(C(=O)NCC3CC3)NCC2=O)cc1 32955975 WCRBZIATBKGSKL-UHFFFAOYSA-N 286.335 0.771 0 40 CCAB CN(C)CCNC(=O)c1ccccc1N(C)S(C)(=O)=O 10111615 IXIDJAQPQWBLAJ-UHFFFAOYSA-N 299.396 0.374 0 40 CCAB O=c1[nH]c(O)ncc1S(=O)(=O)NC1CCCCC1 33327114 NNBURCJPIPZLGE-UHFFFAOYSA-N 273.314 0.087 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)Nc2nc[nH]n2)cc1 23142840 OVSIHBJCQCDIJM-UHFFFAOYSA-N 266.282 0.461 0 40 CCAB C[C@@]12OC[C@]3(N4CCOCC4)C(=O)[C@]1(C)CC[C@H]32 100983540 RHQKAXSYPKRZNG-DOERSZECSA-N 251.326 0.845 0 40 CCAB COc1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)cn1 70040973 YCEDSQPKWOHSDY-LLVKDONJSA-N 279.340 0.229 0 40 CCAB CNC(=O)NC(=O)CNc1ccc(C(=O)OC)cc1C 24351135 HUOGHZPGABEAEX-UHFFFAOYSA-N 279.296 0.649 0 40 CCAB O=C1C[C@]2(CNCCN(C(=O)Nc3ccccc3)C2)CN1 107179910 YOIIIAJKLVIOON-HNNXBMFYSA-N 288.351 0.630 0 40 CCAB OC[C@@H]1CCCN1c1cc(NC[C@H]2CCOC2)ncn1 106905952 SYOVPRDDKWZCJQ-NEPJUHHUSA-N 278.356 0.886 0 40 CCAB C[C@@H](OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)NC(N)=O 107327795 OZCLPAFEKQLLAK-RYPBNFRJSA-N 254.286 0.549 0 40 CCAB CCOCCCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 44009119 UMIHDMGVERFTSQ-SNVBAGLBSA-N 254.330 0.540 0 40 CCAB CCn1nc2c(cc1=O)CN([C@H]1C[C@H](C)OC1=O)CC2 78615566 SBIWKYAUNJRBLV-CABZTGNLSA-N 277.324 0.325 0 40 CCAB COCCNC(=O)CN1CCN(c2ccccc2)CC1 57415216 SMUKCRODIKROGA-UHFFFAOYSA-N 277.368 0.571 0 40 CCAB CN(CC(=O)O[C@@H]1CC(O)=NC1=O)C(=O)OC(C)(C)C 64219712 YWFJGXGEPSIKLC-SSDOTTSWSA-N 286.284 0.652 0 40 CCAB CC(C)(C)C(=O)NCC(=O)N1CCCC[C@@H]1CCO 37862087 YIMPXUYSGKNXFS-LLVKDONJSA-N 270.373 0.912 0 40 CCAB Cc1cc(C(=O)N2CCC(CC(N)=O)CC2)no1 48365937 VOTPTPCLOLLHES-UHFFFAOYSA-N 251.286 0.711 0 40 CCAB COc1ccc(C(=O)O[C@H](C)C(N)=O)cc1OC 3473923 YDODVDUVUPSCCE-SSDOTTSWSA-N 253.254 0.734 0 40 CCAB O=C(CN1CCO[C@H]2CCCC[C@@H]21)N1CCNC1=O 49068269 KVNWWUBBRANBCW-QWRGUYRKSA-N 267.329 0.182 0 40 CCAB Cn1c(N)c(C(=O)Cc2cccs2)c(=O)n(C)c1=O 8570002 LBCTWMOAWLWEBU-UHFFFAOYSA-N 279.321 0.153 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)CCCOC)CC1 69981403 AHMYFCRAVOYVRG-LBPRGKRZSA-N 258.362 0.328 0 40 CCAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(N)=O 14141602 NPXLSMVDJDWXSU-SNVBAGLBSA-N 259.313 0.745 0 40 CCAB CS(=O)(=O)CCN1CCCC[C@@H]1Cn1cncn1 71877010 NUSOZNLEWBDMOM-LLVKDONJSA-N 272.374 0.177 0 40 CCAB CC[C@H](C)C(=O)N1CCN(CCS(C)(=O)=O)CC1 72256516 FERZBRONRNEOGG-NSHDSACASA-N 276.402 0.221 0 40 CCAB Cn1nc(C(=O)NCc2cc(Cl)ccn2)ccc1=O 95456379 XWPLHDYCSPLQHX-UHFFFAOYSA-N 278.699 0.759 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)NC3CC3)CCO2)n1 95964244 GNZJBKCIHPJGCV-VIFPVBQESA-N 251.290 0.358 0 40 CCAB COC[C@@H]1CCCN1C[C@@H]1CCCN(S(C)(=O)=O)C1 85859355 BLXFIKLWEHCXBV-STQMWFEESA-N 290.429 0.769 0 40 CCAB CC(=O)N[C@H](C)C(=O)N1CCC[C@@H](c2cc(C)[nH]n2)C1 89598924 OGRUCFGRFNULKC-ZYHUDNBSSA-N 278.356 0.949 0 40 CCAB NC(=O)c1ccc(NCCN2CCOCC2)c(N)c1 35330806 DDXUKSQZCYNUBM-UHFFFAOYSA-N 264.329 0.112 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN1CCc1ccccc1 72368694 OJLFFTOOJZFQCL-AWEZNQCLSA-N 261.369 0.591 0 40 CCAB O=S(=O)(c1ccccc1F)N1C[C@@H]2CCN[C@@H]2C1 36284766 XCAHCAFGBWFFLM-GXSJLCMTSA-N 270.329 0.808 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(CN)CN 218423388 SNUSQYNMCPTGPG-NWDGAFQWSA-N 286.372 0.630 0 40 CCAB O=C(c1n[nH]c2c1CS(=O)(=O)CC2)N1CCCC1 41120941 UPEICSHSZAENCT-UHFFFAOYSA-N 269.326 0.117 0 40 CCAB COCCNC(=O)N1CCC(n2nccn2)CC1 238942348 WCDQJJWJAHVZAP-UHFFFAOYSA-N 253.306 0.271 0 40 CCAB CCOc1cc(N(C)CC(=O)NC(C)C)ncn1 135999599 XOUTXROEDSJOQC-UHFFFAOYSA-N 252.318 0.836 0 40 CCAB Cc1nc(C2CC2)ncc1C(=O)N1CCC(C(N)=O)CC1 225791897 VLVFOSVGQKNQPZ-UHFFFAOYSA-N 288.351 1.000 0 40 CCAB Cn1cccc1[C@H](O)CNC(=O)C(=O)NC1CCCC1 75155138 KPGDTZFTMMCLNL-GFCCVEGCSA-N 279.340 0.234 0 40 CCAB CCOC1(C(=O)NS(=O)(=O)C[C@@H](C)OC)CCCC1 225471393 QIQBSPULUIVEBV-SNVBAGLBSA-N 293.385 0.817 0 40 CCAB O=C(O)c1cc(N2C(=O)C=CC2=O)cc([N+](=O)[O-])c1 95952675 KDVVLDLUGHTREY-UHFFFAOYSA-N 262.177 0.722 0 40 CCAB COCCN1CCOCC12CCN(c1cnccn1)CC2 96226165 RHVZYSWAPFPJCO-UHFFFAOYSA-N 292.383 0.794 0 40 CCAB NCc1nc(CS(=O)(=O)c2ccccc2)no1 95095757 FHGLIJWCHQFYGH-UHFFFAOYSA-N 253.283 0.502 0 40 CCAB CCNC(=O)N1CCN([C@H]2CCCN(C(C)C)C2=O)CC1 95963657 VDXHBEFZGYPYEE-ZDUSSCGKSA-N 296.415 0.733 0 40 CCAB CCOc1cc(N2C[C@H]3OCCN(C)[C@@H]3C2)ncn1 97096791 JVWORGLHWKDCDP-GHMZBOCLSA-N 264.329 0.395 0 40 CCAB O=C(Nc1ccccc1O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 245239498 JPAZEDWWVPYSIR-KKOKHZNYSA-N 275.260 0.985 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H](c2nc(C)c[nH]2)C1 257234457 GTOYXZWMNYSKQX-SECBINFHSA-N 259.331 0.441 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)Cc2c(C)noc2C)[C@H]1O 257304295 SKYGSAKGVPBNKU-YRGRVCCFSA-N 282.340 0.831 0 40 CCAB CN(C)C(=O)CN1CCC(C)(c2cc[nH]n2)CC1 257341894 ZMIRLANOBHTKOJ-UHFFFAOYSA-N 250.346 0.851 0 40 CCAB Cc1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)c(O)nc1C 257228060 FSDAPDKRQGVOOF-AWEZNQCLSA-N 293.323 0.120 0 40 CCAB O=C(O)CCC(=O)N1CCO[C@@H](c2cnccn2)C1 257249066 JGOBWKRJZCCRKN-SNVBAGLBSA-N 265.269 0.241 0 40 CCAB CN1CCN(C(=O)C2CCC2)C[C@](O)(Cn2cccn2)C1 257198244 XBAQQWUBYKCSBG-HNNXBMFYSA-N 292.383 0.188 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@H](Oc2ccncn2)C1 575605041 GDROMJSZRTXQGX-VIFPVBQESA-N 291.336 0.930 0 40 CCAB O=C(c1cnccn1)N1CCN(CCc2ccncc2)CC1 69443377 XXSAOPSAOQMWCV-UHFFFAOYSA-N 297.362 0.872 0 40 CCAB Cc1nc(CNC(=O)c2noc3c2CCCC3)n[nH]1 75137441 XXJRDGYNZIZLET-UHFFFAOYSA-N 261.285 0.910 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(c3ncnc4c3CCCC4)C2)N1 675633485 KSFIRLTVAZFGPV-AWEZNQCLSA-N 287.323 0.144 0 40 CCAB O=c1/c(=C/c2ccc3c(c2)OCO3)sc2n1CCCN=2 3145441 BUSMPEGMXHJTDS-GHXNOFRVSA-N 288.328 0.491 0 40 CCAB Fc1cnc(N2CCN(c3cnsn3)CC2)nc1 1889082790 YIHFOVSWQWMSIX-UHFFFAOYSA-N 266.305 0.794 0 40 CCAB O=C(NN1CCOCC1)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 17008230 FZGXONSIECFBAS-NOOOWODRSA-N 280.324 0.263 0 40 CCAB Cn1ncc(C(=O)O)c1N1C(=O)c2ccccc2C1=O 19434035 LTYQOMFSIPMFMT-UHFFFAOYSA-N 271.232 0.919 0 40 CCAB C[n+]1ccccc1C[C@@H]1[C@@H]([N+](=O)[O-])C=Nc2ncnn21 102813821 QSLYTEFJMOEKMB-MNOVXSKESA-N 273.276 0.248 0 40 CCAB O=C1NCCC[C@H]1N1CCC(COc2ncccn2)CC1 1888843760 IJKDJIXMABIKLO-CYBMUJFWSA-N 290.367 0.846 0 40 CCAB CCONC(=O)[C@@H]1CCCN(c2cnccn2)C1 29764253 MXXZQWQXHIDEEH-SNVBAGLBSA-N 250.302 0.761 0 40 CCAB COCCN(CC(=O)O)Cc1ccc2c(c1)OCO2 32114997 AKODKPVJQJCHAW-UHFFFAOYSA-N 267.281 0.948 0 40 CCAB O=C(O)[C@@]12[C@@H]3[C@H]1[C@@H]1[C@@H]4[C@H]([C@@H]42)[C@@]3(Br)C12OCCO2 239562549 CNZAUKZNFCYPHT-JKVJTPLHSA-N 299.120 0.699 0 40 CCAB COCC(=O)N1CC[C@]2(COCC(=O)N(C(C)C)C2)C1 2037984276 VYWNPJQSKYCNDX-AWEZNQCLSA-N 284.356 0.119 0 40 CCAB Cc1ocnc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1 2037984685 KBVGDDWALDHQHY-QWRGUYRKSA-N 293.323 0.302 0 40 CCAB O=C1NCCN1C(=O)NCC1CCN([C@H]2CCOC2)CC1 575616556 QCFYKCAASBRXRS-LBPRGKRZSA-N 296.371 0.222 0 40 CCAB CCc1cnc(N2CC(C(=O)N3CCOCC3)C2)nc1 2298041256 SXNBYXBKNYSMHC-UHFFFAOYSA-N 276.340 0.334 0 40 CCAB Cc1cnc(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)cn1 40553693 WMRQWEMNUYYIKS-GFCCVEGCSA-N 298.350 0.974 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)[C@@H]1CCCO1 40535661 PYBVLOAPBMDZHN-NSHDSACASA-N 273.296 0.458 0 40 CCAB COC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)n1C 119789 IPZXIVACTJXTNI-UHFFFAOYSA-N 274.342 0.889 0 40 CCAB COCCCN[C@H](CC(=O)Nc1cccnc1)C(=O)O 4330002 QZGLOFRHNVIUQU-LLVKDONJSA-N 281.312 0.490 0 40 CCAB CO[C@@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](O)[C@@H]1O 4896439 LGNQBGABKCQOCL-HNCHTBHHSA-N 284.333 0.653 0 40 CCAB CC[C@H](C)NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 9995889 VADRAIUWEQGHBS-VIFPVBQESA-N 275.308 0.605 0 40 CCAB O=C1CCC(C(=O)N(C[C@H]2CCOC2)C2CC2)=NN1 37503697 FCARTVVAQUJJCT-SECBINFHSA-N 265.313 0.280 0 40 CCAB COCCO[C@H](C)C(=O)N[C@@H]1CCc2nc(C)cn2C1 72284667 BKZUVJUDEDLWJC-VXGBXAGGSA-N 281.356 0.674 0 40 CCAB CN(Cc1ccc(F)cc1)Cc1cc(=O)n(C)c(=O)n1C 11294648 AACCNDSDSGZJHA-UHFFFAOYSA-N 291.326 0.855 0 40 CCAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cnn1C 2538904 SMRWURIGMCNZQJ-VIFPVBQESA-N 287.341 0.214 0 40 CCAB COc1c(C)cc(C(=O)N[C@@H](C)C(N)=O)cc1C 119525282 BGOCKQMTZVGJBL-VIFPVBQESA-N 250.298 0.916 0 40 CCAB CC(C)c1cc(=O)[nH]c(N2CCN(CCO)CC2)n1 24252066 OWMRILPNYSVFLK-UHFFFAOYSA-N 266.345 0.008 0 40 CCAB COC[C@@H](O)CN(C)C(=O)c1cccc(-n2cccn2)c1 83858967 URIKJKKKBDQNIH-AWEZNQCLSA-N 289.335 0.952 0 40 CCAB CCc1nc([C@H]2CCCN2C(=O)[C@H]2CCC(=O)N2)no1 78881178 AYMAAQCBPXASRA-RKDXNWHRSA-N 278.312 0.574 0 40 CCAB CC[C@H](C(=O)N[C@@H](CO)CC(C)C)N1CCCC1=O 95441770 BIZNFCDBPBVCOI-VXGBXAGGSA-N 270.373 0.911 0 40 CCAB O=C(Cn1[nH]c(=O)ccc1=O)NCC1(c2ccccc2)CC1 89827701 NLWDSEPCVNMBES-UHFFFAOYSA-N 299.330 0.385 0 40 CCAB CC(=O)N1CCCN(C(=O)NCCc2cnn(C)c2)CC1 89930541 AULFXEZJHPBHTK-UHFFFAOYSA-N 293.371 0.226 0 40 CCAB CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O 68868680 GHGMLISVASYBPM-UHFFFAOYSA-N 282.321 0.601 0 40 CCAB CS(=O)(=O)N(CCCC(N)=O)c1ccccc1 408625015 HRAAAZWQIYDUGE-UHFFFAOYSA-N 256.327 0.718 0 40 CCAB CC[C@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43 31157299 GRJLGDWPUYQSHL-CJHXPDOISA-N 278.260 0.834 0 40 CCAB biogenic,in-vitro Cn1nnnc1-c1ccc(C(=O)N2CCOCC2)cc1 72239330 OWRZVVXXMADERE-UHFFFAOYSA-N 273.296 0.350 0 40 CCAB NCC(=O)N1CC[C@H](CNC(=O)OCc2ccccc2)C1 79412204 RIQLDGCWMMBZOO-CYBMUJFWSA-N 291.351 0.720 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(C)nc1C 225577328 XAZURIMXDGEBAQ-OLZOCXBDSA-N 264.325 0.807 0 40 CCAB Cc1cc(C(=O)N2CCC3(CC2)CNC(=O)C3)no1 91410332 OSPCBYCOHFFBGZ-UHFFFAOYSA-N 263.297 0.725 0 40 CCAB COC(=O)C[C@H](c1cnn(C)c1)c1c(O)n[nH]c1C 95474975 CMLHCDXSDTYRNZ-SECBINFHSA-N 264.285 0.852 0 40 CCAB COCC(=O)N1CCC[C@@]2(CCCC(=O)N2C)C1 96049981 MROZUGBAESGRKB-ZDUSSCGKSA-N 254.330 0.636 0 40 CCAB COc1cccc(OCC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1 95883185 ZZSTZLDLSDXEFN-CABZTGNLSA-N 295.291 0.120 0 40 CCAB C[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F 95620257 ARYFGXHPYBPFCG-RNFRBKRXSA-N 289.275 0.257 0 40 CCAB Cn1cc(C(=O)N2CCOC[C@@H]2c2ccn[nH]2)cn1 257301856 SAGGJNPKZRAKNO-LLVKDONJSA-N 261.285 0.357 0 40 CCAB Cc1cc(O)nc([C@@H]2CN(Cc3cc[nH]n3)CCO2)n1 257210814 BWHYMZXLYRAKNF-NSHDSACASA-N 275.312 0.787 0 40 CCAB O=C(O)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 146352807 KMEAXJWYFJWIAS-UHFFFAOYSA-N 256.221 0.807 0 40 CCAB COc1ccc(C=c2sc3n(c2=O)CCN=3)cc1OC 585679545 FDKWREJSQHHSDF-UHFFFAOYSA-N 290.344 0.389 0 40 CCAB C[C@H]1C[C@H](N2CCN(C(=O)c3ccco3)CC2)C(=O)O1 48425075 OXMONZRJBLKCCO-QWRGUYRKSA-N 278.308 0.741 0 40 CCAB CS(=O)(=O)NCCC(=O)NCc1ccccc1 49065371 NCPCGLUBJHQDTC-UHFFFAOYSA-N 256.327 0.242 0 40 CCAB Cc1ccc(C[C@@]2(CO)CN(C3COC3)CCO2)cc1 1615151988 AFZWKMNCEDOAJZ-INIZCTEOSA-N 277.364 1.000 0 40 CCAB COCCN1CCC(NS(=O)(=O)C2CC2)CC1 1259279542 JYRSVLOVUXMJBW-UHFFFAOYSA-N 262.375 0.179 0 40 CCAB Cn1cccc(C(=O)NCc2cnn3c2CCCC3)c1=O 225608359 CWOBEHKEFYRPJT-UHFFFAOYSA-N 286.335 0.848 0 40 CCAB O=C(NCCn1cnc(C2CC2)cc1=O)[C@@H]1CCCO1 575604232 UWGYPPPJBSHTLW-LBPRGKRZSA-N 277.324 0.416 0 40 CCAB Cn1cc(C(=O)N2CCNC(=O)C2)c2ccccc21 12545128 ZTPDRVZUKZQJHI-UHFFFAOYSA-N 257.293 0.750 0 40 CCAB COc1ccc(C)cc1CC(=O)N[C@@H](CO)C(=O)O 36977580 WDHRMFZDRYEGIQ-JTQLQIEISA-N 267.281 0.108 0 40 CCAB O=C(CN1CCOC1=O)N1CC[C@H](Oc2ccccn2)C1 238873575 NMGKPFJGYQVCQQ-NSHDSACASA-N 291.307 0.514 0 40 CCAB CCCCNS(=O)(=O)c1nnc(NC(C)=O)s1 36182518 FRBPOFOZKUBQIG-UHFFFAOYSA-N 278.359 0.575 0 40 CCAB O=C(c1cc[nH]n1)N1C[C@H]2C(=O)N(CC3CC3)CC[C@H]2C1 1565549749 BMLXLCCGGZKDKD-NWDGAFQWSA-N 288.351 0.740 0 40 CCAB O=c1ccc(C2CC2)nn1CC1CN([C@@H]2CCC[C@H]2O)C1 585602731 NYRACYZRVLGELL-HUUCEWRRSA-N 289.379 0.966 0 40 CCAB O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1cnc[nH]1 225802992 BQEMXIFDDSCUKP-UHFFFAOYSA-N 286.251 0.078 0 40 CCAB COCCn1nc(C(=O)Nc2cccnc2)ccc1=O 40473806 BCDVQPFLJPFQTQ-UHFFFAOYSA-N 274.280 0.537 0 40 CCAB Cc1ccc(F)cc1S(=O)(=O)N(C)CC(N)=O 40527725 DRZYEIHFVXUBFZ-UHFFFAOYSA-N 260.290 0.240 0 40 CCAB CNC(=O)C(Cl)(Cl)C(=S)S(C)(=O)=O 4681093 NHMALEPALXKBOT-UHFFFAOYSA-N 264.155 0.278 0 40 CCAB CCCNC(=O)Cn1c(=O)n(CC)c(=O)c2sccc21 57478740 MORMIUDOPBAFTI-UHFFFAOYSA-N 295.364 0.771 0 40 CCAB CCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C 2917002 KLSNFZBXEUPTOQ-UHFFFAOYSA-N 270.292 0.936 0 40 CCAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCC1 102227009 OWTFYTMAXIBHKK-PHIMTYICSA-N 264.325 0.784 0 40 CCAB O=C(Nc1nnn[nH]1)c1cc(-c2cccs2)n[nH]1 76963830 KJRYTJVBPJWHSW-UHFFFAOYSA-N 261.270 0.904 0 40 CCAB O=C(C1CCOCC1)N1CCN(c2ncccn2)CC1 24636422 OCEKYYUIGFPWTP-UHFFFAOYSA-N 276.340 0.552 0 40 CCAB COc1cccc(CNC[C@H]2CN(C)CCO2)n1 78571498 MCFMBFZKOUTPQS-LBPRGKRZSA-N 251.330 0.510 0 40 CCAB CC(C)(C)CC(=O)N1CCC2(CC1)NC(=O)NC2=O 57531771 GTFLTOFLEHJPLK-UHFFFAOYSA-N 267.329 0.623 0 40 CCAB CCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3269772 GNRVAJOIWMSZEM-UHFFFAOYSA-N 274.324 0.989 0 40 CCAB COC(=O)c1cc(Cl)nc(N2CCNCC2)c1 44676197 XIHRZMPQKUSFEY-UHFFFAOYSA-N 255.705 0.931 0 40 CCAB O=S1(=O)C[C@H]2N[C@@H](C(Cl)(Cl)Cl)O[C@@H]2C1 64870392 TWKZIEQBCVJTGH-UOWFLXDJSA-N 280.560 0.468 0 40 CCAB Cc1cc2n(n1)C[C@H](CNC[C@H]1CCCN1C)CN2 58299811 YAWPFICLGQDROU-CHWSQXEVSA-N 263.389 0.917 0 40 CCAB COC[C@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 2150838 YFEVISBLYMKCHH-RWMBFGLXSA-N 278.352 0.275 0 40 CCAB biogenic Cc1cc(C)n2nc(CC(=O)NC[C@H]3CCCO3)nc2n1 44919487 LVDVQFSCWSDHHE-LLVKDONJSA-N 289.339 0.579 0 40 CCAB O=C(Nc1nccs1)N[C@H]1CCCCNC1=O 44968124 JYQIYYBVSLOZCB-ZETCQYMHSA-N 254.315 0.933 0 40 CCAB CCO[C@@H](C)C(=O)Nc1n[nH]c2c1c(C)nn2C 114428254 STVUINKHCFPLTN-ZETCQYMHSA-N 251.290 0.968 0 40 CCAB C[C@@H](OC(=O)c1ccc(Cn2cncn2)cc1)C(N)=O 10655574 ONTRANUDZMXZMP-SECBINFHSA-N 274.280 0.357 0 40 CCAB C[C@H](C(=O)N1CCO[C@@H](CC(=O)O)C1)n1cccn1 91292751 UCFHLHNHKMRBFH-ZJUUUORDSA-N 267.285 0.146 0 40 CCAB O[C@@H](CNCCn1cccn1)c1ccc2c(c1)OCCO2 49076324 NHCUWMOIKDPQDX-ZDUSSCGKSA-N 289.335 0.978 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2N1C(=O)COCC1CC1 65478628 KVZBHNPWBGTLEG-ZDUSSCGKSA-N 274.320 0.856 0 40 CCAB Cn1c(=O)c2[nH]c(-c3cccnc3)nc2n(C)c1=O 6499023 XUYWNICQFANXQY-UHFFFAOYSA-N 257.253 0.022 0 40 CCAB O=C(NCCc1ccccn1)[C@@H]1CO[C@@H]2CCNC[C@@H]2C1 306125086 CGNUZRDABAMHFQ-KCQAQPDRSA-N 289.379 0.755 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1C 7216337 QAIMSCBEBAYXEV-UHFFFAOYSA-N 268.338 0.424 0 40 CCAB CC[C@H](NC(=O)c1ccc2[nH]nnc2n1)C(=O)OC 96012448 ZHYYSIBKGLULKR-LURJTMIESA-N 263.257 0.034 0 40 CCAB Cc1[nH]ncc1S(=O)(=O)N1CCC(CC(=O)O)CC1 93679388 RKINYCIXUIBEDN-UHFFFAOYSA-N 287.341 0.594 0 40 CCAB Cc1nccc(C(=O)N2CCC[C@@H](n3cncn3)C2)n1 72234924 GTNVAGCCNVAIHP-LLVKDONJSA-N 272.312 0.854 0 40 CCAB O=C(NC[C@H]1CCCO1)C1(n2cnnn2)CCCCC1 72404122 JGZDPWHEKZZKTL-LLVKDONJSA-N 279.344 0.628 0 40 CCAB Cc1cc(NC(=O)c2ccc3nnnn3c2)nn1C 79483870 VVZDRBBJWLQNKH-UHFFFAOYSA-N 257.257 0.419 0 40 CCAB O=C(NCc1ccccn1)c1ccc2nnnn2c1 79484962 BCDDZKXDAAUECQ-UHFFFAOYSA-N 254.253 0.449 0 40 CCAB COCCNC(=O)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 95410053 QBFARJNESKLUOU-SECBINFHSA-N 295.343 0.044 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1CCOc2ccccc21 88374490 FPIWMBRSJCGPGQ-NEPJUHHUSA-N 291.303 0.865 0 40 CCAB COC(=O)[C@H](C)NC(=O)[C@@H]1COc2ccccc2C1 42313204 SNEBPDHHGWUTMX-ONGXEEELSA-N 263.293 0.915 0 40 CCAB Cn1nccc1C(=O)N1CCC[C@H]1c1[nH]ncc1C(N)=O 72388640 IWHUUOAJAIYHLB-VIFPVBQESA-N 288.311 0.219 0 40 CCAB COCCNc1cc([C@H]2CNCCO2)nc(C)n1 72386647 VUYUCMTXHXMJLG-LLVKDONJSA-N 252.318 0.504 0 40 CCAB O=C(COc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O 35189280 WSYWWJYEZRQPMO-LBPRGKRZSA-N 289.291 0.601 0 40 CCAB Cc1noc(C2(C)CCN(C(=O)CN(C)C)CC2)n1 72385968 RIYKNHAHOXKEGM-UHFFFAOYSA-N 266.345 0.820 0 40 CCAB CN(C)CCCNC(=O)Cn1nnc2ccccc21 32611343 FULRMZADURPJSA-UHFFFAOYSA-N 261.329 0.499 0 40 CCAB CCn1cc(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2C)c(C)n1 72397620 UOKYUADQWROVLG-TUKIKUTGSA-N 278.400 0.851 0 40 CCAB CC(C)(C)OC(=O)NC1CN(C2CCNCC2)C1 39952015 DEZXAIJGUDCVNH-UHFFFAOYSA-N 255.362 0.947 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2C[C@H](C)O[C@H](C)C2)n(C)n1 40757549 YWNBWOTVCRORPJ-PHIMTYICSA-N 294.355 0.094 0 40 CCAB COc1cccc(CNC(=O)Cn2nc(C)ccc2=O)c1 44394488 PZBQVPBTUQUPHR-UHFFFAOYSA-N 287.319 0.877 0 40 CCAB CCn1cc(C(=O)NC[C@@H]2CCCO2)c2n[nH]c(=O)c-2c1 44213492 RTQVAQJKOMWTNI-VIFPVBQESA-N 290.323 0.605 0 40 CCAB Cc1nc2ccc(N3CCN(CC(C)C)C(=O)C3)nn2n1 225542521 ZYJKYJVQZABYIC-UHFFFAOYSA-N 288.355 0.737 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCn1ccnc1 138745157 TZCJKWYHHDLAQP-NOOOWODRSA-N 291.307 0.044 0 40 CCAB Cc1noc([C@@H]2CC[C@@H]3[C@@H](CCN3S(C)(=O)=O)O2)n1 96040886 XIXWMGUIIQKPJQ-BBBLOLIVSA-N 287.341 0.632 0 40 CCAB COc1ncnc2c1CCN(c1ncccn1)CC2 96084043 PABJVLWDZMFXQN-UHFFFAOYSA-N 257.297 0.880 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)CNC(=O)c2ccnn2C)C1 96192313 BFKRIYJCZXNCRU-GHMZBOCLSA-N 278.356 0.654 0 40 CCAB COCc1nnc(C2CCN([C@@H]3COC[C@@H]3O)CC2)o1 257313796 UUEIELZHDFPAID-MNOVXSKESA-N 283.328 0.155 0 40 CCAB COc1ccc([C@H]2CN(S(C)(=O)=O)CCN2C)cc1 257276497 NTZYJJGAWPNALD-CYBMUJFWSA-N 284.381 0.943 0 40 CCAB CN(C)CC(=O)N1CCC[C@H]1c1nccc(CN(C)C)n1 257298531 RMCZJQPBUMIXNO-ZDUSSCGKSA-N 291.399 0.763 0 40 CCAB O=C1C[C@H](N2C(=O)[C@@H]3CCCN3C2=O)CN1C1CC1 253420368 OETCRZNNDIILBA-UWVGGRQHSA-N 263.297 0.176 0 40 CCAB C[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@H]1COCCO1 262917430 KDIVHCFXEXANHI-WCQYABFASA-N 293.319 0.904 0 40 CCAB O=C(NCc1ccco1)c1ccc(-n2cncn2)nn1 96097816 MSBADTXXNZCBGP-UHFFFAOYSA-N 270.252 0.580 0 40 CCAB COc1ccc(NC(=O)N[C@@H](C)c2cnn(C)c2)nn1 390834781 YOHKGCNXWXPMGQ-QMMMGPOBSA-N 276.300 1.101 0 40 CCAB CNC(=O)[C@@H]1COC2(CN(C3CCC3)C2)CN1CC1CC1 585109353 LRCAPTNYFRKILJ-AWEZNQCLSA-N 293.411 0.450 0 40 CCAB CCOCC(=O)N1Cc2ccnn2CC[C@@H]1CO 585098088 UAIGLRQWNVGAHE-LLVKDONJSA-N 253.302 0.013 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4nccs4)C(=O)[C@@H]13)O2 5322496 KGBDEFWFIYRKEU-ZNWBZCOPSA-N 278.289 0.514 0 40 CCAB C[C@@H]1Oc2ccc(S(=O)(=O)NC3CC3)cc2NC1=O 12187682 JGTKPCBOTDWRCC-ZETCQYMHSA-N 282.321 0.847 0 40 CCAB Cc1cc(C)n2ncc(C(=O)N[C@H]3CCCNC3=O)c2n1 19116567 IWMDXCNEHVQOOY-NSHDSACASA-N 287.323 0.355 0 40 CCAB CN(Cc1ccnc(N2CCOCC2)n1)CC1(C)COC1 19655541 QNERFVAALJPPAM-UHFFFAOYSA-N 292.383 0.782 0 40 CCAB Cn1cc(NC(=O)CN2CCC[C@H]2Cn2cccn2)cn1 19658866 GOEHJNUCJXOVSA-ZDUSSCGKSA-N 288.355 0.720 0 40 CCAB O=C(NCCOCCN1C(=O)CCC1=O)NC1CCCC1 575607138 YOJOYGPGWHUIMR-UHFFFAOYSA-N 297.355 0.394 0 40 CCAB CC(C)CNC(=O)NC1CCN(S(C)(=O)=O)CC1 29320506 AGBQGDIOXUGQGT-UHFFFAOYSA-N 277.390 0.366 0 40 CCAB Cc1nc(CN2CCOC[C@@](O)(CC(=O)N(C)C)C2)co1 2037940212 DLTQKSGQKXPELL-CQSZACIVSA-N 297.355 0.025 0 40 CCAB CN1C[C@H]2CN(C(=O)CC3CCC3)CC[C@@H]2OCC1=O 2037984207 UGORFKNOSOWYLF-STQMWFEESA-N 280.368 0.882 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)c3nccs3)C[C@@H]21 2037984450 BQRFKMUPFGAEQN-UWVGGRQHSA-N 295.364 0.462 0 40 CCAB CCN1C[C@@]2(CCCCN2C(=O)C2CC(O)C2)CC1=O 1614936518 DWSVCXVJDCTKME-KOHJWAIASA-N 280.368 0.761 0 40 CCAB CCN1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@@H]2C1 1565550717 HBFNPMZZZUYQQZ-MRLBHPIUSA-N 294.395 0.448 0 40 CCAB COc1cnc(C(=O)N2C[C@H]3C[C@H](C)O[C@H]3C2)nc1 1565550505 AWMNZQFXIBOHBB-NGZCFLSTSA-N 263.297 0.735 0 40 CCAB NC(=O)CSc1nc(O)cc(=O)n1-c1ccc(F)cc1 505675 BSANVNQXRCZBMD-UHFFFAOYSA-N 295.295 0.655 0 40 CCAB CCCNS(=O)(=O)c1ccc(OCC(N)=O)cc1 6880369 UHRQAZRXIQVAHB-UHFFFAOYSA-N 272.326 0.239 0 40 CCAB Cc1noc(C)c1CC(=O)NC[C@@H](C)N1CCOCC1 29959065 FPXISAPZZZOSKO-SNVBAGLBSA-N 281.356 0.671 0 40 CCAB CCc1cnc(CN(C)[C@H]2CCN(C[C@H](O)COC)C2)o1 78899713 RIWOUXFCETYLNJ-STQMWFEESA-N 297.399 0.750 0 40 CCAB O=C(O)Cc1csc(NC(=O)[C@@H]2COCCO2)n1 37433751 OOCGKWHLNYGFDP-ZETCQYMHSA-N 272.282 0.124 0 40 CCAB COC(=O)c1nc(NC(=O)c2ccoc2C)n[nH]1 44894058 BIYWUQHRRGKCSA-UHFFFAOYSA-N 250.214 0.745 0 40 CCAB CN1C[C@@H](NC(=O)NCc2ccccc2F)CC1=O 58279385 BZAPTNSPWOGHQP-JTQLQIEISA-N 265.288 0.856 0 40 CCAB CCOCCOC(=O)CCn1nnc2ccccc2c1=O 58470995 WKPHFYWAVQLWCZ-UHFFFAOYSA-N 291.307 0.761 0 40 CCAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCNC(=O)C1 28630368 CGQACOPPAUQVDJ-RNCFNFMXSA-N 276.292 0.173 0 40 CCAB Nc1nccnc1C(=O)NC1CCN(C2CC2)CC1 29094129 MFXSMFBMRIYKJJ-UHFFFAOYSA-N 261.329 0.415 0 40 CCAB CCOCCN1CCN(Cc2nnnn2C2CC2)CC1 69627401 IIHMUTADLDKUQZ-UHFFFAOYSA-N 280.376 0.162 0 40 CCAB C[C@@H](NCc1cc(=O)n(C)c(=O)n1C)[C@@H](C)n1cccn1 69769188 CUINVVVDFTUTKN-GHMZBOCLSA-N 291.355 0.020 0 40 CCAB CC(=O)NC1=C(Cl)C(=O)O[C@H]1NC(=O)c1ccccc1 8775312 KGCPMORNKDIPJX-GFCCVEGCSA-N 294.694 0.886 0 40 CCAB CC(=O)[C@@H](C)NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 9203740 HWXRRSVDKBOYBJ-BDAKNGLRSA-N 288.303 0.765 0 40 CCAB Nn1cnn2c(SCCOc3ccccc3)nnc12 4771250 JXVOOAOMRKJBEH-UHFFFAOYSA-N 276.325 0.811 0 40 CCAB Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c1 8983743 BNZMWIGCXULVPF-NSHDSACASA-N 299.348 0.613 0 40 CCAB in-vitro COc1ccc(-n2nc(C(=O)O)c(=O)cc2OC)cc1 67244879 IFNBCSXNEGXLQJ-UHFFFAOYSA-N 276.248 0.948 0 40 CCAB CCn1nnc(NCc2ccc3c(c2)n(C)c(=O)n3C)n1 15356931 QBDYVNOFMZXRIN-UHFFFAOYSA-N 287.327 0.496 0 40 CCAB Nc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 19396375 YPPOXXSBHLYAQX-SNVBAGLBSA-N 254.311 0.186 0 40 CCAB CC[C@H](C)C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 71185213 UQYLTPSPWXGAHP-WDEREUQCSA-N 276.402 0.820 0 40 CCAB O=C(Nn1cnnc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9191180 XUCBRMLLMLYKSV-VIFPVBQESA-N 289.270 0.540 0 40 CCAB COCCNC(=O)COc1nncc2ccccc12 7974548 QJLCFFKSMNFSRG-UHFFFAOYSA-N 261.281 0.771 0 40 CCAB COC(=O)C[C@H]1CN(CCc2ccccn2)CCO1 83884689 ORYNGXDAYKTHDF-ZDUSSCGKSA-N 264.325 0.888 0 40 CCAB Cc1cc(OCC(=O)N[C@H]2CCc3nccn3C2)no1 72278618 CVPZJTULPHBXDI-JTQLQIEISA-N 276.296 0.690 0 40 CCAB COC(=O)c1nc(Cc2ccccc2)[nH]c(=O)c1O 21994345 MGZAUOBOIKCIEW-UHFFFAOYSA-N 260.249 0.853 0 40 CCAB CCCO[C@H](C)C(=O)N1CCc2c(nc[nH]c2=O)C1 72147982 SBRPNLYALQVKTP-SECBINFHSA-N 265.313 0.470 0 40 CCAB Cc1nc(/C=C/C(=O)N2CCOC[C@H]2C(=O)O)cs1 88375110 GMMFODJQPOMDPQ-PBKGFPTLSA-N 282.321 0.777 0 40 CCAB COC(=O)C1=NO[C@H](CNC(=O)OC(C)(C)C)C1 95883960 IZWIZSUNPPXTIH-ZETCQYMHSA-N 258.274 0.829 0 40 CCAB NS(=O)(=O)c1ccc(OCCN2CCOCC2)cc1 27342180 WAKMPLDWYRISBC-UHFFFAOYSA-N 286.353 0.045 0 40 CCAB CC(=O)N(C[C@H]1CCCN(C(=O)CN)C1)C(C)C 79417381 WJNFVCBEPFDNJT-LBPRGKRZSA-N 255.362 0.441 0 40 CCAB COC(=O)[C@H]1C[C@H](C(=O)OC)N1Cc1ccccc1 34337179 COJVYCMOVXNWAM-VXGBXAGGSA-N 263.293 0.976 0 40 CCAB C[C@H](NC(=O)CN1C(=O)CN(C)C1=O)c1cccs1 32859643 DDLVWQCUQIHZHN-QMMMGPOBSA-N 281.337 0.819 0 40 CCAB Cc1c[nH]nc1[C@H]1CCN(C(=O)Cn2cccn2)C1 72386097 CUIMGQUWSQSHGB-NSHDSACASA-N 259.313 0.931 0 40 CCAB COC(=O)CC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 48622956 MGUGGAHECGBPPH-UHFFFAOYSA-N 297.332 0.755 0 40 CCAB CN(C)S(=O)(=O)c1ccc(OCC(=N)N)c(Cl)c1 226105284 ZBXPLRWFDSCIDI-UHFFFAOYSA-N 291.760 0.905 0 40 CCAB C[C@H]1CCC[C@@H](N2CN=C(NS(C)(=O)=O)NC2)[C@@H]1C 40387224 OZPLGMFKXGJMJB-HBNTYKKESA-N 288.417 0.537 0 40 CCAB C[C@@H]1OCC[C@@H]1[S@@](=O)CC(=O)NCc1ccco1 195545214 FQXFYNSKGRWLJH-DNTLEWNLSA-N 271.338 0.822 0 40 CCAB O=C(NCc1ccccc1)C1=NO[C@@]2(CCNC2)C1 96268894 HQONNJBEPTVFHL-AWEZNQCLSA-N 259.309 0.811 0 40 CCAB CS(=O)(=O)C[C@@]1(c2ccc(F)cc2)OC[C@@H](CO)O1 96531694 DHTVAKXFTJYRET-VXGBXAGGSA-N 290.312 0.431 0 40 CCAB Nc1nccnc1C[C@H]1CCCN(C(=O)c2cc[nH]n2)C1 257261848 LIZUUEIVIGGFEI-SNVBAGLBSA-N 286.339 0.877 0 40 CCAB CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)C1CCC1 257272592 NCZXRFNLTOXGQT-HNNXBMFYSA-N 288.351 0.840 0 40 CCAB NCCCOc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cc1 257332826 XYVKZZYNVBTNSK-MGPQQGTHSA-N 294.351 0.028 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2CC2(O)CCOCC2)n1 257342838 ZQIMDYKYFKGRCT-GFCCVEGCSA-N 281.356 0.633 0 40 CCAB COC(=O)[C@@H]1C[C@H](NC(C)=O)[C@H](c2ccccc2)N1 257274000 NJCWIWFHPOBAFS-AVGNSLFASA-N 262.309 0.767 0 40 CCAB CNC(=O)Cn1cc(NC[C@](C)(OC)C2CC2)cn1 585140968 MQHXOJOHMDHPPQ-ZDUSSCGKSA-N 266.345 0.856 0 40 CCAB CCCn1ncc(N)c1C(=O)NCCCN1CCOCC1 685936409 WBTHQKJSGQULNF-UHFFFAOYSA-N 295.387 0.327 0 40 CCAB O=C(NCC1(CO)CC1)C(=O)Nc1ccc2c(c1)OCO2 49030089 NAYIWWMAIYIANA-UHFFFAOYSA-N 292.291 0.243 0 40 CCAB O=C([C@H]1CCCO1)N1CCN(c2nccs2)C(=O)C1 1565521879 FKNXWQMNSTYBDE-SECBINFHSA-N 281.337 0.497 0 40 CCAB CC(C)CNC(=O)CN1CCN(c2nccn2C)CC1 89840241 CSLHQKFXRRENSK-UHFFFAOYSA-N 279.388 0.314 0 40 CCAB C[C@H](O)[C@@H](NC(=O)c1cnc2ccccc2n1)C(=O)O 1615673 OKCMTVDDJMFDHV-WRWORJQWSA-N 275.264 0.194 0 40 CCAB COC(=O)[C@@]12CN3C[C@@](C)(C(=O)[C@@](C)(C3)C1)C2=O 5554680 TZURNYPYPFEWOT-FRRDWIJNSA-N 251.282 0.030 0 40 CCAB Cc1ccc(C(=O)NCCN(C)C)cc1NS(C)(=O)=O 13612717 VAPRMOQMSAHXFK-UHFFFAOYSA-N 299.396 0.658 0 40 CCAB Cc1nc(NS(C)(=O)=O)nc2c1C(=O)C[C@@H](C)C2 13636343 CJAHJAZVKKFBJI-LURJTMIESA-N 269.326 0.922 0 40 CCAB CC(C)CNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102970695 CZOAOTJAVZYQJQ-XRRVDJEJSA-N 276.336 0.566 0 40 CCAB CN1CCN(C(=O)N2CC[C@H](Oc3ccncn3)C2)CC1 575605636 LXXUPPYUFQDZFJ-LBPRGKRZSA-N 291.355 0.297 0 40 CCAB CC(C)NC(=O)[C@@H](Cc1ccccc1)n1cnnn1 25462279 PYOURVMLGNXRQJ-GFCCVEGCSA-N 259.313 0.982 0 40 CCAB COC[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccco1 27470097 HAEJBEUSKOZTDU-IUCAKERBSA-N 254.286 0.549 0 40 CCAB Cc1oc2nc[nH]c(=O)c2c1C(=O)NC[C@@H]1CCCO1 27397834 RSWHGVLMUDECTP-QMMMGPOBSA-N 277.280 0.733 0 40 CCAB O=C(Cn1cncn1)N1CC[C@@H](Oc2ccccn2)C1 238827625 FCXNXTLDANNBJQ-LLVKDONJSA-N 273.296 0.353 0 40 CCAB Cc1nnc2ccc(N3CC(N(C)[C@@H]4CC[C@@H]4O)C3)nn12 585593177 LLHWUNVUPDHEEF-NEPJUHHUSA-N 288.355 0.076 0 40 CCAB Cn1c(Cn2ncsc2=O)nnc1C1CCC1 97101505 ISVOOUGDOKGCJR-UHFFFAOYSA-N 251.315 0.749 0 40 CCAB COCCN1C[C@H](C(=O)Nc2nc(C)cs2)CC1=O 40498703 VBJQZKKCEOJOAH-SECBINFHSA-N 283.353 0.885 0 40 CCAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 275047 FJXUOWFMTARRJB-MPZDIEGVSA-N 299.282 0.916 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H](C)n3cccn3)CCO2)n1 76044980 ROTGQVSMXXXLOL-KOLCDFICSA-N 290.327 0.471 0 40 CCAB COC(=O)OC[C@@H]1O[C@@H](OC(=O)OC)[C@H]2OC(=O)O[C@H]12 4913600 QFQUWWYVQFCMNQ-VZFHVOOUSA-N 292.196 0.181 0 40 CCAB C[C@@H]1CCCN(C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)C1 102367041 MUDIFKFPMJRUPI-DGORSVRFSA-N 265.309 0.899 0 40 CCAB COC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21 20150345 BQULDHJKWBKOJR-QSDJMHMYSA-N 292.291 0.087 0 40 CCAB CO[C@@H]1COC2(CCN(C(=O)c3ccnnc3)CC2)C1 105447717 WDMKCXZWLRJHER-LBPRGKRZSA-N 277.324 0.887 0 40 CCAB O=C1CCC(=O)N1Cc1ccc(N2CCOCC2)nc1 22996582 UDDXBBVTQFIMMR-UHFFFAOYSA-N 275.308 0.567 0 40 CCAB Cc1noc(C)c1C(=O)NCC(=O)NCc1ccco1 24180527 UYJPJAGQXADXKP-UHFFFAOYSA-N 277.280 0.931 0 40 CCAB Cn1c2ccccc2n2c(=O)n(CC(=O)N3CCCC3)nc12 57467193 IUCPBPDKRNIOSR-UHFFFAOYSA-N 299.334 0.610 0 40 CCAB N[C@@H](CCC[C@H](N)C(=O)OCc1ccccc1)C(=O)O 59528829 JVEUTCWLEJSEDI-RYUDHWBXSA-N 280.324 0.639 0 40 CCAB CNC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1 3284486 MFXQZIBSKVEIPM-UHFFFAOYSA-N 276.292 0.716 0 40 CCAB Cc1cc(NC(=O)N[C@H](C)CN2CCOCC2)no1 44936975 KCSPXMKEARKNHB-SECBINFHSA-N 268.317 0.825 0 40 CCAB NC(=O)C1CCN(C[C@H](O)COc2ccccc2F)CC1 3343076 KMNRRJPVHZUTFS-LBPRGKRZSA-N 296.342 0.763 0 40 CCAB O=C(O)C[C@H](c1cccs1)N1CCS(=O)(=O)CC1 2511831 AYLHMGNHUYIQFB-SECBINFHSA-N 289.378 0.994 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnnn1C1CC1 12991555 IFWWTGIGIPOPNF-ZCFIWIBFSA-N 284.345 0.334 0 40 CCAB CN1CCO[C@H](CNCc2cnn(-c3ccccc3)n2)C1 69570273 ZPARWJMRTBCRSO-OAHLLOKOSA-N 287.367 0.688 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@H](C)NS(C)(=O)=O 49040566 YVQUNLZKPVNSKC-QMMMGPOBSA-N 289.357 0.188 0 40 CCAB COCCN(CC(=O)O)C(=O)[C@@H]1OCCc2ccccc21 49606834 SIGXTZMXPQUEGU-CQSZACIVSA-N 293.319 0.860 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CCCO2)CCN1C(=O)[C@H]1CCCO1 6266167 UEBBWVYZXXJFEZ-FRRDWIJNSA-N 296.367 0.404 0 40 CCAB C[C@H]1CN([C@H](C)c2nc(N)nc(N(C)C)n2)C[C@@H](C)O1 14141009 WIWWXBWFOPHFPW-KXUCPTDWSA-N 280.376 0.690 0 40 CCAB CCn1nccc1CNS(=O)(=O)c1c(C)noc1C 28233038 OLBAYUAXALFNSL-UHFFFAOYSA-N 284.341 0.986 0 40 CCAB O=S1(=O)C[C@H]2N=C(S)N(c3ccccc3)[C@H]2C1 6645627 CAISABGCGKHULF-ZJUUUORDSA-N 268.363 0.958 0 40 CCAB O=C1[C@H]2C[C@@H](O)CN2C(=S)N1Cc1ccccc1 4833983 YRIPPFUZJJZPAL-GHMZBOCLSA-N 262.334 0.749 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21 5899655 VUTKTGIGOGGBFG-NSHDSACASA-N 281.337 0.516 0 40 CCAB C[C@@H](O)CN1CC2=C(C1=O)[C@H](c1ccccc1)NC(=O)N2 7990991 CWTLIUDNTWYXGB-RNCFNFMXSA-N 287.319 0.518 0 40 CCAB C[C@@H](Cn1cncn1)NS(=O)(=O)CCc1ccccc1 71889153 UELHTCVMJWXWGG-LBPRGKRZSA-N 294.380 0.829 0 40 CCAB COc1ncccc1C(=O)NCC(C)(C)C(N)=O 71917719 UKSOAHKXIPSGGG-UHFFFAOYSA-N 251.286 0.332 0 40 CCAB CC[C@H]1CN(C(=O)COCC2CC2)C[C@H]1N1CCOCC1 84735858 LIIYYIFFZFRFOL-LSDHHAIUSA-N 296.411 0.982 0 40 CCAB COC(=O)c1ccccc1NCC(=O)NC(=O)NC1CC1 9912101 KKTCRFQDYGTFAM-UHFFFAOYSA-N 291.307 0.873 0 40 CCAB O=C1CSC(=O)N1CCN1C(=O)c2ccccc2C1=O 9954038 OQBWFMNCFLVYFG-UHFFFAOYSA-N 290.300 0.978 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)NCc1cccc(C)c1 175902715 FVVMBMWLFBAYMS-UHFFFAOYSA-N 284.381 0.893 0 40 CCAB CCCN1CCN(C(=O)Cn2nnc3ccccc32)CC1 32501737 RPZWEYCYKHFGAO-UHFFFAOYSA-N 287.367 0.986 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccnc4)C(=O)[C@@H]13)O2 4342872 OBRIIHPXQLEJSC-DYNIEEOBSA-N 272.260 0.453 0 40 CCAB CC(=O)N(C1CCC(NC(=O)[C@H](C)N)CC1)C1CC1 79417809 MPQULKGKLABZIE-GCVQQVDUSA-N 267.373 0.772 0 40 CCAB CCN(CC)c1nc(C)cc(C(=O)NCCCO)n1 72240402 JPURJYBKBADFER-UHFFFAOYSA-N 266.345 0.743 0 40 CCAB CNC(=O)COc1nc(Cc2ccc(F)cc2)no1 72281443 WUNOKJNLFMYEBS-UHFFFAOYSA-N 265.244 0.924 0 40 CCAB O=S(=O)(NC[C@@H](O)Cc1ccccc1)c1cccnc1 70639297 ZWKLNPBWVVOCPT-ZDUSSCGKSA-N 292.360 0.964 0 40 CCAB CC(C)(C)NC(=S)N[C@@H]1CCS(=O)(=O)C1 40167494 NVSCNKFUNNQCBE-SSDOTTSWSA-N 250.389 0.436 0 40 CCAB O=C(NCC[C@H](O)C1CC1)C(=O)NCc1ccc(F)cc1 77108310 ZHLNPMFTQWJAIA-ZDUSSCGKSA-N 294.326 0.719 0 40 CCAB O=C(CCC(=O)N1CCOCC1)Nc1cccnc1 47465262 PLBIDBNNNTXOTH-UHFFFAOYSA-N 263.297 0.659 0 40 CCAB O=C(c1ccc2nccnc2c1)N1CC(n2ccnn2)C1 225693106 YENLZIJHIYHZKK-UHFFFAOYSA-N 280.291 0.918 0 40 CCAB CC(C)Oc1ncccc1CNC(=O)[C@H]1CCC(=O)N1 48264462 WPRQSUCJAFLSCQ-LLVKDONJSA-N 277.324 0.764 0 40 CCAB COCCN1C(=O)NC2(CCC(C(=O)O)CC2)C1=O 96515975 FTHLQMIAPKYVCJ-UHFFFAOYSA-N 270.285 0.198 0 40 CCAB Cc1cnc(NC(=O)CNC(=O)c2ccnn2C)s1 96192626 YIYOOMRZTQHKCL-UHFFFAOYSA-N 279.325 0.554 0 40 CCAB C[C@@H](O)[C@@](Cl)(Br)S(C)(=O)=O 96519789 XOYSGRBZJBUIOS-DMTCNVIQSA-N 251.529 0.699 0 40 CCAB CN1CC(=O)N(c2ccsc2)C[C@]12CCNC2 96077260 QZQXWHSKBOGGMO-GFCCVEGCSA-N 251.355 0.759 0 40 CCAB COC[C@H]1CCS(=O)(=O)C12CN(c1ncccn1)C2 247833801 IKUCXYLIESVPSP-SNVBAGLBSA-N 283.353 0.117 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1C[C@@H]2CCCCN[C@@H]2C1 257331362 XSNYHGMLMAVRAY-GXSJLCMTSA-N 270.358 0.172 0 40 CCAB CNC[C@]1(O)CCCN(c2ccc3nccn3n2)C1 257326695 WYFKIUMARDOSOY-CYBMUJFWSA-N 261.329 0.280 0 40 CCAB CC(=O)N1CCO[C@](C)(C(=O)NCCCN2CCCC2)C1 257247586 IZPDKEWUYVCFAW-HNNXBMFYSA-N 297.399 0.226 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(C)=O 257277081 NWIVMZIINQYWRC-AWEZNQCLSA-N 293.342 0.604 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)N(C)C)C1 575403068 CNLVFSIEVVSSCS-JLLWLGSASA-N 276.340 0.511 0 40 CCAB CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)c3cn(C)cn3)C[C@@H]21 575403215 GOUQRNPIXUWJCF-NQBHXWOUSA-N 278.356 0.069 0 40 CCAB Cc1cncc(CN2Cc3ncn(C)c3C[C@H]2CO)n1 585094872 RFYNTJBBDJOERD-LBPRGKRZSA-N 273.340 0.438 0 40 CCAB O=C(CN1CCO[C@@H](c2ccccc2)C1)N1CCOCC1 70039471 ZJYSNOCSLMFIJE-OAHLLOKOSA-N 290.363 0.919 0 40 CCAB COC(=O)[C@H]1CCCN1Cc1nnc(C2CC2)n1C 79311364 UUAXIRVJWOTFOU-SNVBAGLBSA-N 264.329 0.830 0 40 CCAB CCCn1nnnc1CN(C)S(=O)(=O)CCC 96429065 HQUNGICOKYGJPF-UHFFFAOYSA-N 261.351 0.255 0 40 CCAB COC[C@@H](O)CN(C)[C@@H]1CCN(c2ccccc2)C1=O 96424649 IDTKNVSBZAIXEW-UONOGXRCSA-N 278.352 0.731 0 40 CCAB COC(=O)[C@H]1OC(c2ccccc2)O[C@H]1C(=O)OC 14720659 FMSYNRGOFIGJMM-HWYHXSKPSA-N 266.249 0.815 0 40 CCAB CN1CCN(C(=S)NS(=O)(=O)c2ccccc2)CC1 5375798 GPBWZVQYLLLOKD-UHFFFAOYSA-N 299.421 0.497 0 40 CCAB NC(=O)c1cc(OC2CN([C@@H]3CCSC3)C2)ccn1 1889064708 OXWAJLREGHCXMQ-SECBINFHSA-N 279.365 0.749 0 40 CCAB COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21 9787788 LQQDVNABYWKLQC-UHFFFAOYSA-N 282.321 0.678 0 40 CCAB COc1cccc(C(=O)N2CCO[C@H](CN)C2)c1OC 41161887 KBGFOVREGVUGJE-SNVBAGLBSA-N 280.324 0.504 0 40 CCAB CN1C(=O)C[C@H](Nc2ccc3c(c2)OCCO3)C1=O 35180723 XEKLCPMFVVBRHP-VIFPVBQESA-N 262.265 0.627 0 40 CCAB COCCCN[C@H](CC(=O)Nc1cccc(O)c1)C(=O)O 2697490 GDXSRDCMLVSJEC-GFCCVEGCSA-N 296.323 0.800 0 40 CCAB O=C([C@@H]1CCOC1)N1CCN(c2cccnc2)C(=O)C1 618256997 OHPNEDYIESNURE-LLVKDONJSA-N 275.308 0.293 0 40 CCAB CCCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 13284626 RFPGEDDGVUAZQE-UHFFFAOYSA-N 254.315 0.462 0 40 CCAB C[C@@H]1C(=O)N2C(=O)[C@H](C)[C@H](C)C(=O)N2C(=O)[C@@H]1C 16892046 YTTHTJXLGMDAOV-SOSBWXJGSA-N 252.270 0.183 0 40 CCAB O=C([C@@H]1CCOC1)N1CCC2(CCCNC2=O)CC1 108529458 OFMAGGOJNTUBNR-LLVKDONJSA-N 266.341 0.542 0 40 CCAB NCC(=O)N1CCN(c2ccccc2Cl)CC1 20309425 XGQLPJMWRRXSAU-UHFFFAOYSA-N 253.733 0.947 0 40 CCAB CS(=O)(=O)N(c1ccc(F)cc1F)S(C)(=O)=O 20416209 DSMKGGCTVXIFHJ-UHFFFAOYSA-N 285.293 0.690 0 40 CCAB O=c1n(CCSc2ncn[nH]2)nc2ccccn12 31840738 GIIIQSQDFACXTI-UHFFFAOYSA-N 262.298 0.406 0 40 CCAB OCCNc1nc(NCc2cccnc2)nc2nccnc12 31818212 NEIPYBWLXIEZRH-UHFFFAOYSA-N 297.322 0.831 0 40 CCAB C[C@@H](OC(=O)CCCOc1ccccc1)C(=O)NC(N)=O 2655023 OZMHAIXDZHIMSY-SNVBAGLBSA-N 294.307 0.972 0 40 CCAB COc1ccc(CNC(=N)NC(=N)N)cc1Cl 346291 NZMSCKMDSMLFNW-UHFFFAOYSA-N 255.709 0.856 0 40 CCAB O=C1NC(=O)[C@H](CCC(=O)N2CCCCCCC2)N1 32843863 BJHXHCRFKVQHDP-JTQLQIEISA-N 267.329 0.767 0 40 CCAB C[C@@H](C(=O)N1CCCCC1)[C@H]1SC(=O)NC1=O 4537880 BVEYGSDESRYOQV-HTQZYQBOSA-N 256.327 0.987 0 40 CCAB Cc1ccnn1CC(=O)N1N=CC[C@]1(O)C(F)(F)F 6925292 DEILNIREWJDORP-VIFPVBQESA-N 276.218 0.661 0 40 CCAB C[C@@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(N)=O 22225218 PPUGUGQGJLKIQY-SSDOTTSWSA-N 289.382 0.298 0 40 CCAB COCCn1c(NN)nc(=O)c2c(C)cc(C)nc21 12395119 QLCCEOKMIVOLDD-UHFFFAOYSA-N 263.301 0.340 0 40 CCAB CCOc1cc(CNC(=O)[C@@H]2CN(CC)CCO2)ccn1 76060643 LCCKMCLUTNAJLU-ZDUSSCGKSA-N 293.367 0.817 0 40 CCAB COc1ccccc1C(=O)NC(=O)COC(=O)C1CC1 23078458 AJUOVWOZQNLQHB-UHFFFAOYSA-N 277.276 0.905 0 40 CCAB CC(=O)NCc1cc(=O)[nH]c(COc2ccccc2)n1 23478356 JTYWIIIBLWXXEY-UHFFFAOYSA-N 273.292 0.985 0 40 CCAB C[C@@H](NC(=O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O)[C@H]1CCCO1 102305654 UJGOJRKBMOWWKF-IXJGYNTHSA-N 281.308 0.324 0 40 CCAB CN(C)C(=O)COc1ccc(=O)n(-c2ccccc2)n1 1399159 DUAQYCJLYQCBBN-UHFFFAOYSA-N 273.292 0.700 0 40 CCAB Cc1noc(CN2CCC(c3ccnn3CCO)CC2)n1 58289738 QPTCGZIGBRXQTO-UHFFFAOYSA-N 291.355 0.946 0 40 CCAB CO[C@H](C)C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 48333428 ODSMUBRUZCOKPN-SNVBAGLBSA-N 297.355 0.392 0 40 CCAB CCS(=O)(=O)N1CCC(N2C[C@H](C)O[C@H](C)C2)CC1 13839460 FLAJIZPBFMFWBO-TXEJJXNPSA-N 290.429 0.910 0 40 CCAB C[C@H]1CN(CC(=O)Nc2ccccc2C(N)=O)CCO1 14189311 QDIQGXWCELPFPP-JTQLQIEISA-N 277.324 0.445 0 40 CCAB CN(C)S(=O)(=O)c1ccc(OCC(N)=O)c(Cl)c1 28207824 KWGQUUIWRPSVJP-UHFFFAOYSA-N 292.744 0.454 0 40 CCAB CN1C(=O)/C(=C\NN2CCOCC2)c2ccccc21 4808714 VCVPSGRFYCMNQY-BENRWUELSA-N 259.309 0.841 0 40 CCAB COCC(=O)N[C@H](C)CN(C(=O)COC)c1ccccc1 69900174 KNXYPWXHGPASCC-GFCCVEGCSA-N 294.351 0.817 0 40 CCAB NC[C@@H]1CCCN(C(=O)C2(N)Cc3ccccc3C2)C1 97019520 WIJDYGCNLMICOK-LBPRGKRZSA-N 273.380 0.680 0 40 CCAB CC[C@H](C(=O)N[C@@H](C)[C@@H](C)n1cncn1)N1CCCC1=O 97010262 AQTRHMNCSKRJLP-QJPTWQEYSA-N 293.371 0.745 0 40 CCAB COC(=O)[C@@H]1C[C@@H](Oc2ccccc2OC)CN1 19735804 AXXPCKLMQBDHFL-ZJUUUORDSA-N 251.282 0.978 0 40 CCAB Cc1cc(C)c(CNC(=O)N2CCC[C@@H]2C(N)=O)c(=O)[nH]1 72235982 FZDOMANCMJXGAU-LLVKDONJSA-N 292.339 0.151 0 40 CCAB CC[C@H](C)CS(=O)(=O)NCCN1CCN(C)CC1 97166140 HBLLNNPCBIHRDM-LBPRGKRZSA-N 277.434 0.199 0 40 CCAB COc1cccc(C(=O)NC[C@H](C)c2nnn[nH]2)c1F 97377534 BTAQSCIUOMJJKV-ZETCQYMHSA-N 279.275 0.881 0 40 CCAB CCOC(=O)[C@H](C)CNS(=O)(=O)c1cn(C)c(C)n1 84791170 YZXIXGBFSDGVII-MRVPVSSYSA-N 289.357 0.206 0 40 CCAB Cc1nc(C)c(C)c(N2CC[C@@H](S(N)(=O)=O)C2)n1 95416523 CGSJMRMCBXPBPO-SNVBAGLBSA-N 270.358 0.269 0 40 CCAB COC(=O)N(C)CC(=O)N[C@@H](CO)Cc1ccccc1 89335453 CIIYOFGAVSXMSP-GFCCVEGCSA-N 280.324 0.404 0 40 CCAB C[C@H](N)C(=O)NCc1ccc(Br)nc1 79421584 BUAXGAKXMBAPAA-LURJTMIESA-N 258.119 0.808 0 40 CCAB CCOC[C@@]1(C(N)=S)C[C@@H]1S(=O)(=O)CC 217972661 HJTWZFHWVCPBOC-CBAPKCEASA-N 251.373 0.502 0 40 CCAB Cc1cnc(N)nc1[C@H]1CCCN(S(C)(=O)=O)C1 72357100 MZZJKEFOBZOTQU-VIFPVBQESA-N 270.358 0.506 0 40 CCAB CCc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1 218761239 SARVWZWFGFAWES-NSHDSACASA-N 275.312 0.548 0 40 CCAB CCN(C[C@H]1CCCN(C(=O)[C@H](C)N)C1)C(C)=O 79417645 WGWCCROKHJAJDO-CMPLNLGQSA-N 255.362 0.441 0 40 CCAB COC(CNC(=O)C(=O)NCc1ccc(F)cc1)OC 9912027 SUKNGXREQLYUMG-UHFFFAOYSA-N 284.287 0.177 0 40 CCAB COCCNC(=O)C(=O)Nc1c(C)nn(CC(C)C)c1C 44920459 GTGSFKJOASWWOR-UHFFFAOYSA-N 296.371 0.857 0 40 CCAB CNc1ncc(C2=NO[C@](C)(C(=O)N(C)C)C2)cn1 226083545 WNDMXBIRAYONBM-LBPRGKRZSA-N 263.301 0.490 0 40 CCAB CN(C)C(=O)CCNC(=O)CCc1ccc2c(c1)OCO2 47513487 JOVCCCXYQINFSA-UHFFFAOYSA-N 292.335 0.942 0 40 CCAB O=S1(=O)Cc2cnc(NCC3CC3)nc2[C@H]2CNC[C@H]21 96251930 NPXKKROOQFUBIK-WDEREUQCSA-N 294.380 0.282 0 40 CCAB C[C@@H]1CN(c2ncnc3c2cnn3CCO)CCO1 97200265 NVZWZNZZBDHLEO-SECBINFHSA-N 263.301 0.044 0 40 CCAB O=C(O)CS(=O)(=O)CC(=O)N1CCc2ccccc21 96509668 NVTHRXNDDMSWCG-UHFFFAOYSA-N 283.305 0.075 0 40 CCAB O=C(CC1CC1)N1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1 96248902 HKBBXINTWSSXAP-OLZOCXBDSA-N 288.351 0.693 0 40 CCAB CC(C)NC(=O)[C@]12COC[C@H]1CN(c1ncccn1)C2 96110021 LDMNOVHHLAWLEF-BXUZGUMPSA-N 276.340 0.454 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](N)c1cccc(N)c1 96525210 RNJQZRWJFYCAGV-WDEREUQCSA-N 258.343 0.064 0 40 CCAB COc1ccccc1N1CC[C@H](NC(=O)[C@H](C)O)C1 96494428 OLAUYDDTLDKEPY-QWRGUYRKSA-N 264.325 0.771 0 40 CCAB CNS(=O)(=O)C[C@@H]1CCCN1c1cc(C)nc(C)n1 96455852 GYHQFEJMJBMDRA-NSHDSACASA-N 284.385 0.611 0 40 CCAB Cn1cc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 257310466 UFDWOHCXPGELSY-AAEUAGOBSA-N 265.313 0.176 0 40 CCAB CS(=O)(=O)C1CCN(C(=O)c2ccccn2)CC1 96098153 LVPIMIJINXOQPJ-UHFFFAOYSA-N 268.338 0.731 0 40 CCAB CCN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1O 575421496 QTUWFFYXNMDKJI-STQMWFEESA-N 287.356 0.806 0 40 CCAB CN1C(=O)CO[C@H]2CN(CC3(O)CCCCCC3)C[C@@H]21 585283252 MMQHWSSMTFJLAK-STQMWFEESA-N 282.384 0.613 0 40 CCAB Cn1cnc2c1C[C@@H](CO)N(C(=O)c1ccoc1)C2 585094757 LINLMPMRPSXVRW-JTQLQIEISA-N 261.281 0.573 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(N)=O)o1 682492333 XOPIBTFBWRVJMK-NHCYSSNCSA-N 298.364 0.863 0 40 CCAB NC(=O)NC(=O)CCN(C[C@@H]1CCCO1)C[C@H]1CCCO1 52850233 RDGBHVYQSZMCQF-TXEJJXNPSA-N 299.371 0.231 0 40 CCAB CNC(=O)[C@@H]1CCCN1CC(=O)NCc1ccccc1C 55015330 HLORLIVSBWZZHU-AWEZNQCLSA-N 289.379 0.822 0 40 CCAB CC(C)OCC(=O)N1CCN(c2ncccn2)CC1 63588684 ZNCWSNCQMWHYPX-UHFFFAOYSA-N 264.329 0.550 0 40 CCAB NC(=O)C[C@@H](N)C(=O)N1CCCc2sccc2C1 97229243 QEXCGHMFUQIUIJ-SECBINFHSA-N 267.354 0.226 0 40 CCAB O[C@H]1COC[C@]2(CCC[C@H](N3CCCC3)[C@H]2O)C[C@H]1O 1547139896 WVEOYGLVHJVTJY-ZQNQSHIBSA-N 285.384 0.124 0 40 CCAB COc1ccc(O[C@@H]2CCN(S(=O)(=O)C3CC3)C2)nn1 225442011 NQEFLXJRMGXJSL-SECBINFHSA-N 299.352 0.431 0 40 CCAB Cc1ncnc(N2CCO[C@@H](C(=O)NC3CC3)C2)c1C 1889065470 YQKRLSJJLXIGHP-GFCCVEGCSA-N 276.340 0.577 0 40 CCAB Cc1cc(C)nc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1889095432 CXIMHLHBCQMNDW-CYBMUJFWSA-N 290.367 0.921 0 40 CCAB CONC(=O)c1nn(-c2ccccc2)c(C)cc1=O 25825063 AWUZUSYWDBXJAK-UHFFFAOYSA-N 259.265 0.832 0 40 CCAB CS(=O)(=O)Nc1cccc(NC(=O)C2(C(=O)O)CC2)c1 262219316 LAOZKVOOYGXPQR-UHFFFAOYSA-N 298.320 0.861 0 40 CCAB CN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2C(=O)C1(F)CC1 1565552014 VUOPYNYFQXRLIT-WDEREUQCSA-N 283.347 0.252 0 40 CCAB CSCC[C@](C)(O)CNC(=O)NC1CCOCC1 225556089 BYKXRHLQOZVVKI-LBPRGKRZSA-N 276.402 0.969 0 40 CCAB Cn1cccc(C(=O)NCCOCCn2cccn2)c1=O 575620145 PWSQLDCPJWDROL-UHFFFAOYSA-N 290.323 0.028 0 40 CCAB O=C(C1CN(c2ncccc2F)C1)N1CCOCC1 2298183964 FZGPRGNVVZIYJT-UHFFFAOYSA-N 265.288 0.516 0 40 CCAB C[C@@H]1CN(CC(=O)Nc2sccc2C(N)=O)C[C@@H](C)O1 24164390 HXYGUIYQYKUENQ-RKDXNWHRSA-N 297.380 0.895 0 40 CCAB CN(CCCNC(=O)NCc1ccco1)S(C)(=O)=O 31096181 SUTAIMFVOOKSBE-UHFFFAOYSA-N 289.357 0.360 0 40 CCAB Cc1cc(NC(=O)N[C@@H]2CCCCNC2=O)n(C)n1 40553508 RSYNWSSLADVKSX-SECBINFHSA-N 265.317 0.519 0 40 CCAB Cc1cc(CC(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)n[nH]1 101841347 SMUWEVCFIUBDQB-JYYRZZBQSA-N 263.341 0.784 0 40 CCAB CC1=C(C(=O)NCCNC(=O)C2=C(C)OCC2)CCO1 1709811 GANQKAHFNYUNAZ-UHFFFAOYSA-N 280.324 0.607 0 40 CCAB NC(=O)Cc1ccc(OC[C@@H](O)CN2CCCCC2)cc1 4105085 JIGZKHMXFBKYLR-AWEZNQCLSA-N 292.379 0.940 0 40 CCAB COc1ccc(CNC(=O)CN2C(=O)CN(C)C2=O)cc1 32859644 SZHXFUSXMSNNNO-UHFFFAOYSA-N 291.307 0.205 0 40 CCAB O=C(CCN1CCSC1=O)NC[C@H]1CCCO1 52817471 RJDJGILCRNOZBS-SECBINFHSA-N 258.343 0.841 0 40 CCAB CS(=O)(=O)c1ccccc1C(=O)NC[C@H]1CCOC1 41937223 KWXCHHJMGYMECJ-SNVBAGLBSA-N 283.349 0.856 0 40 CCAB Cc1cnn(-c2ccc(S(N)(=O)=O)cc2N)c1 37676766 SMBSYANYUYAZOT-UHFFFAOYSA-N 252.299 0.410 0 40 CCAB in-vitro C[C@H]1CN(S(=O)(=O)N(C)Cc2ccncc2)C[C@H](C)O1 42678542 OZHOGBYICOQWOE-RYUDHWBXSA-N 299.396 0.867 0 40 CCAB COCCN(CC(=O)OC)C(=O)c1csc(C)n1 78710827 VEQDUWLRNIDTIT-UHFFFAOYSA-N 272.326 0.713 0 40 CCAB CC1(C)NC(=O)N(C[C@H](O)COCc2cccs2)C1=O 24087791 CHTMZJZLSNINNY-VIFPVBQESA-N 298.364 0.956 0 40 CCAB Cn1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)n1 24472793 ZOHQZZOGRCJJGB-UHFFFAOYSA-N 269.268 0.648 0 40 CCAB COc1c[nH]c(C(=O)NCc2cccnc2)cc1=O 16968324 YMLASYPTFXJMEN-UHFFFAOYSA-N 259.265 0.709 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)CC2(N)CCC2)c2ccccc21 97019821 QPXWPJJNSFOJEE-LLVKDONJSA-N 273.336 0.874 0 40 CCAB CCN1C(=O)C(=O)N(C[C@@H]2CC2(Cl)Cl)C1=O 36393373 QCNKPZIKBXKMKG-YFKPBYRVSA-N 265.096 0.991 0 40 CCAB O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1 2470782 NRTCSAGSLQALNJ-ZYHUDNBSSA-N 299.348 0.165 0 40 CCAB Cc1cnn(CC(=O)NCCNC(=O)c2ccccc2)c1 48265227 PHJKGXRPUGINCH-UHFFFAOYSA-N 286.335 0.738 0 40 CCAB CC(C)N1CCC(NC(=O)C2=NN(C)C(=O)CC2)CC1 48332779 STLIZOBWOUIXHL-UHFFFAOYSA-N 280.372 0.584 0 40 CCAB O=C(O)CCNC(=O)c1ccc(Br)[nH]1 26896179 RPJPRUXAFMJACD-UHFFFAOYSA-N 261.075 0.982 0 40 CCAB COc1ccc(NC(=O)CCNS(C)(=O)=O)cc1F 49097685 BJKFVOBCNQKHHM-UHFFFAOYSA-N 290.316 0.712 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)c2cccnc2)CC1 6200496 RQLYZLQFXDFKRG-UHFFFAOYSA-N 283.353 0.235 0 40 CCAB C[C@@H]1CN(C(=O)COC(=O)c2cnccn2)C[C@@H](C)O1 6486518 LAJMIIHRPDDDAI-NXEZZACHSA-N 279.296 0.269 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)NC[C@H](O)C(=O)O 90261648 JGIUZBDUKJXNPS-WPRPVWTQSA-N 253.254 0.016 0 40 CCAB O=C(O)CSc1nnnn1-c1ccc(C(=O)O)cc1 19854471 JXVAWDDTCFAKRW-UHFFFAOYSA-N 280.265 0.537 0 40 CCAB CC[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)cn1 72300174 FPWBCXRTGQPYRU-NWDGAFQWSA-N 298.412 0.667 0 40 CCAB CN1CCN(C(=O)[C@H]2CC[C@H](N)C2)C(C)(C)C1=O 94866241 NWJHSLRVZKYWMH-UWVGGRQHSA-N 253.346 0.193 0 40 CCAB CC[C@@H]1CN(C(=O)C2=COCC2)C[C@@H]1N1CCOCC1 84735675 RVHBBAVQUDBSHL-OCCSQVGLSA-N 280.368 0.860 0 40 CCAB O=C(NC[C@H](O)Cc1ccccc1)c1csnn1 95417034 BSYYSCLHVIPVFN-SNVBAGLBSA-N 263.322 0.872 0 40 CCAB COCc1nn(CCc2scnc2C)c(=O)o1 95990893 PMDWABLJNBINAG-UHFFFAOYSA-N 255.299 0.990 0 40 CCAB COCCC(=O)N1CC2(C[C@@H](COC)CCN2C)C1 306133454 MLXVNFKQQPMHEJ-LBPRGKRZSA-N 270.373 0.592 0 40 CCAB CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 686 AGMMTXLNIQSRCG-SECBINFHSA-N 289.744 0.879 0 40 CCAB biogenic,world COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc[nH]1 409131616 WGMKWYVXRVKDSL-TWGQIWQCSA-N 279.321 0.588 0 40 CCAB Cc1nn(C[C@@H]2N[C@H](C(=O)O)CS2)c(C)c1C 34926135 UAUAVBQOKJUJJL-VHSXEESVSA-N 255.343 0.924 0 40 CCAB O=c1c2cnc3ncnn3c2ccn1-c1ccncc1 38784257 HIYXJNCZIVYGCU-UHFFFAOYSA-N 264.248 0.823 0 40 CCAB COCCNC(=O)COC(=O)c1cc2occc2n1C 35315772 SSEPVQSCUBCABY-UHFFFAOYSA-N 280.280 0.691 0 40 CCAB CNC(=O)[C@]1(C)CN(Cc2ccnc(C)n2)CCO1 72379738 KWIODSQDMKGKRW-ZDUSSCGKSA-N 264.329 0.122 0 40 CCAB COCCNC(=O)N[C@@H]1CC[C@@H]2OCCO[C@H]2C1 238856280 JZFXVZANKYSBPT-VWYCJHECSA-N 258.318 0.269 0 40 CCAB COc1cccc(CC(=O)N2CCO[C@](C)(C(N)=O)C2)c1 72379545 WUDHTQQMMCZWQA-HNNXBMFYSA-N 292.335 0.341 0 40 CCAB Cc1cc(NC(=O)N2CCN(C)C[C@H]2C)n(C)n1 89593879 OCXDRDQDANZQBD-SNVBAGLBSA-N 251.334 0.896 0 40 CCAB CCCCN(C)C[C@@H]1OC[C@H](NCc2nccn2C)[C@H]1O 514289117 OWNCBUUDNMRCPU-KCQAQPDRSA-N 296.415 0.370 0 40 CCAB biogenic,in-vitro CCNC(=O)[C@@H]1CC(c2cnc(NCC)nc2)=NO1 226080408 JCLKHIRRSPFVBD-JTQLQIEISA-N 263.301 0.538 0 40 CCAB c1ccc(-n2nnnc2CCNCc2cc[nH]n2)cc1 330033274 YOLIQLUMZFYEMH-UHFFFAOYSA-N 269.312 0.718 0 40 CCAB CN(C)C(=O)c1cnn2c([C@H]3CCCNC3)ccnc12 234222902 OANMBQOQOAGKNP-JTQLQIEISA-N 273.340 0.898 0 40 CCAB COC(=O)[C@H](C)CN(C)c1c(C)c(C)nc2ncnn12 96482648 NIFBNFXGDHGVJO-MRVPVSSYSA-N 277.328 0.986 0 40 CCAB COCc1nc(Cn2cnn(C(C)(C)C)c2=O)no1 97378360 YBUYYBSEAGWDOW-UHFFFAOYSA-N 267.289 0.378 0 40 CCAB C[C@H]1N(C)C(=O)COC12CCN(Cc1cnn(C)c1)CC2 96062224 BTIFJDAUOAWEJC-GFCCVEGCSA-N 292.383 0.632 0 40 CCAB O=C(CCn1ccnc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257214710 CNDYXXJKVAPNDK-JSGCOSHPSA-N 279.340 0.416 0 40 CCAB O=C([C@@H]1CN(c2ccc(F)cc2)CCN1)N1CCOCC1 257317697 VKVAPPSTOYDXDH-AWEZNQCLSA-N 293.342 0.463 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)=O)C[C@@H]1NC(=O)CC1CCCC1 257338020 YVMFIWBALGKEJA-OLZOCXBDSA-N 295.383 0.276 0 40 CCAB C[C@]1(C(=O)N2CC[C@](F)(C(=O)O)C2)CCCOC1 263507888 BOEWKSMXBBQEHR-NWDGAFQWSA-N 259.277 0.828 0 40 CCAB O=C(O)CN1CC[C@H](n2cnc3ccccc3c2=O)C1=O 663218318 CDSSBHKMHDSRSY-NSHDSACASA-N 287.275 0.255 0 40 CCAB CN(C)C[C@@H](O)CNS(=O)(=O)c1ccc2c(c1)CCC2 72257226 XFYFBYZYAMFQLT-ZDUSSCGKSA-N 298.408 0.376 0 40 CCAB COC(=O)N1[C@H](C)[C@H]2C=C[C@@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 5450981 QAOKJXBCIUHDPZ-GOFVFXDOSA-N 269.253 0.413 0 40 CCAB O=c1[nH]ncn2ncc(I)c12 16990236 XARDENLVFNWAIQ-UHFFFAOYSA-N 262.010 0.022 0 40 CCAB CC(=O)N1CC(C(=O)Nc2ccc3c(c2)oc(=O)n3C)C1 19747253 GDMUEDMJSJOPIY-UHFFFAOYSA-N 289.291 0.548 0 40 CCAB COCC(=O)N1CC[C@H](Oc2ccc(N(C)C)nn2)C1 225444195 RLTZNUXWIANXEN-JTQLQIEISA-N 280.328 0.169 0 40 CCAB O=C(Cc1ccccc1Cl)N[C@@H]1COC[C@@H](O)[C@H]1O 643585169 OKYPBPHIAWBSPU-WZRBSPASSA-N 285.727 0.119 0 40 CCAB Cc1cnc(C(=O)N[C@H](Cn2ccnn2)C(C)C)cn1 575606744 FESKDHQVJQEULT-GFCCVEGCSA-N 274.328 0.831 0 40 CCAB COc1cc(NC(=O)c2ccc3nnc(C)n3n2)ncn1 1888883423 NXXQYLQLJBAXSZ-UHFFFAOYSA-N 285.267 0.484 0 40 CCAB O=C(NCC(=O)N1CC[C@@H](n2nccn2)C1)c1ccccc1 238870733 MVJZIOSJXFZAQS-CYBMUJFWSA-N 299.334 0.482 0 40 CCAB CN(C)C(=O)N1CCN(Cc2cscn2)CC1 32923777 ZOKYSFXCMHTLQU-UHFFFAOYSA-N 254.359 0.942 0 40 CCAB CN1CC2(CCN(C(=O)c3ccnn3C)CC2)CC1=O 1565549574 UCYQFKSEIBQDAL-UHFFFAOYSA-N 276.340 0.505 0 40 CCAB Cc1cc(C(=O)NC[C@]2(OCCO)CCSC2)no1 1565519691 LPPFWUAJTVDVAV-GFCCVEGCSA-N 286.353 0.597 0 40 CCAB CCOC(=O)N[C@]1(C(F)(F)F)NC(=O)N(C)C1=O 3624266 IZXJSAYPDHDJOF-SSDOTTSWSA-N 269.179 0.173 0 40 CCAB NC(=O)CN1CCC(Oc2ccn3nccc3n2)CC1 2298179661 IFZYDNXFGGGHOW-UHFFFAOYSA-N 275.312 0.058 0 40 CCAB O=C(Cn1cccn1)N[C@@H](Cc1ccccc1)C(=O)O 20258172 MVFDEPSHKKFZPJ-LBPRGKRZSA-N 273.292 0.695 0 40 CCAB O=C1N(CC2CCC2)CCC[C@]1(O)CN1CCOCC1 20600599 QWDXSQJNWFPPSK-HNNXBMFYSA-N 282.384 0.472 0 40 CCAB O=S(=O)(N[C@H]1CCCNC1)c1ccc(F)cc1F 36905543 YTYAZNSZAYIDKO-VIFPVBQESA-N 276.308 0.995 0 40 CCAB COCC(=O)NCc1ccccc1Cn1cncn1 33105298 WZEKREFKEGYGCF-UHFFFAOYSA-N 260.297 0.589 0 40 CCAB Cc1c(CNC(=O)c2nc3ncccn3n2)cnn1C 2808227 KWJLVFDJLBJUQK-UHFFFAOYSA-N 271.284 0.096 0 40 CCAB C[C@@H](NC(N)=O)C(=O)Nc1ccc(N(C)C)nc1 42010649 UGLOFRAYXQHZHR-SSDOTTSWSA-N 251.290 0.143 0 40 CCAB NC(=O)CNS(=O)(=O)c1cc(Cl)ccc1Cl 8058052 IGVQJHWVFOQBHE-UHFFFAOYSA-N 283.136 0.757 0 40 CCAB CNC(=O)NC(=O)CN(C)CC(=O)Nc1cccc(F)c1 8093630 GWSNEMQDUZYVCE-UHFFFAOYSA-N 296.302 0.152 0 40 CCAB CCC(CC)NS(=O)(=O)c1nnc(NC(C)=O)s1 59681665 GFDVOZTXPIMUED-UHFFFAOYSA-N 292.386 0.963 0 40 CCAB C[C@H](N)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 58040930 VEXJBOWGLMRAJQ-VIFPVBQESA-N 271.361 0.849 0 40 CCAB O=C(NC[C@@H]1CN2CCC[C@H]2CO1)c1ccncc1 61650328 GUOYOEOCFCWMNF-QWHCGFSZSA-N 261.325 0.675 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2cccs2)CC1 25227485 PIBYJXXXLRJGOQ-UHFFFAOYSA-N 281.381 0.688 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)c2cncc(F)c2)C1 76058574 FKOPLBWSAGAWTA-JOYOIKCWSA-N 287.360 0.839 0 40 CCAB Cc1nc(CC(=O)N2CCO[C@@H](C(=O)O)C2)cs1 43702112 PUFSDNVDGIPKGY-SECBINFHSA-N 270.310 0.306 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2ccc(Cl)o2)CCO1 43700811 XSPLZBZZOFOEFM-ZETCQYMHSA-N 259.645 0.859 0 40 CCAB Cc1nc2ccccc2n1Cc1cc(=O)n(C)c(=O)n1C 12535666 DVXPKQFLCNLTIF-UHFFFAOYSA-N 284.319 0.790 0 40 CCAB COCCN(C)[C@H](C)c1ccc(S(N)(=O)=O)cc1 27362280 MJXNROKGTAJHAJ-SNVBAGLBSA-N 272.370 0.973 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CNC[C@H]1CS(=O)(=O)C2 100559197 IBPAVAZYFVZODY-ILWJIGKKSA-N 290.385 0.144 0 40 CCAB CCn1c(C)nnc1S[C@@H](C)C(=O)NC(=O)NC 58355784 LGYDDWDKFSXLMF-LURJTMIESA-N 271.346 0.543 0 40 CCAB C[C@H](O)CN1CCC(CNCCN2CCCC2=O)CC1 69569164 GQTIMYBIKRDLGO-ZDUSSCGKSA-N 283.416 0.291 0 40 CCAB CCOC(=O)NC(=O)CSc1nnc(N)s1 5636575 IUXIYCPPEBKDOW-UHFFFAOYSA-N 262.316 0.485 0 40 CCAB COc1cc(NC(=O)C[C@H]2NCCNC2=O)cc(OC)c1 4814145 YKAOBKHQHMTUNS-GFCCVEGCSA-N 293.323 0.120 0 40 CCAB O=C(CN1CCC[C@@H]1CO)NCC(=O)c1ccccc1 83198860 GBUHQHKOCLTNTO-CYBMUJFWSA-N 276.336 0.442 0 40 CCAB Cc1nc(C(=O)O[C@H](C)C(N)=O)nn1-c1ccc(F)cc1 16398309 GIVGDJXNMRENIR-SSDOTTSWSA-N 292.270 0.745 0 40 CCAB Cn1cc([C@@H]2C[C@H]2C(=O)N[C@@H]2CCc3nccn3C2)cn1 72278869 ODPBJRRSALEBSZ-FRRDWIJNSA-N 285.351 0.851 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)Nc1ccccc1OC 175675533 TYKMEBONEHQQIE-UHFFFAOYSA-N 286.353 0.915 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)c1ccc2c(c1)OCCO2 88375756 ZURYPZDGUIYLND-SNVBAGLBSA-N 293.275 0.383 0 40 CCAB O[C@H]1CN(c2cncc(Br)c2)C[C@H]1O 95977457 MYVMIFBMGNKYNK-DTORHVGOSA-N 259.103 0.386 0 40 CCAB COc1ccccc1OCCN(C)C(=O)[C@@H]1CNC(=O)N1 89346409 NDFUEXBXGTVEGY-JTQLQIEISA-N 293.323 0.214 0 40 CCAB Cc1ccc(C(=O)N[C@@H](C)Cn2cccn2)c(=O)[nH]1 75119708 KGXWGYWLZPBPFB-JTQLQIEISA-N 260.297 0.698 0 40 CCAB CC[C@@H](C)OCC(=O)N1CCC[C@@H](CC(N)=O)C1 89942322 MHGYYNZLBIILPA-MNOVXSKESA-N 256.346 0.916 0 40 CCAB Cc1cc(C)nc(NCCNCc2cnc(N)nc2)n1 62717898 PKOTVEZHXPKDBQ-UHFFFAOYSA-N 273.344 0.667 0 40 CCAB C[C@@H](CNS(=O)(=O)N1CCCCC1)N1CCOCC1 30338139 QZMVJUAFVWPIGR-LBPRGKRZSA-N 291.417 0.027 0 40 CCAB CN1CCN(S(=O)(=O)c2cncc(Cl)c2N)CC1 72210789 MOJYIICFGOXMCV-UHFFFAOYSA-N 290.776 0.253 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(C(=O)c2cccnc2)CCO1 72355824 BYQXQLWJVXERIC-AWEZNQCLSA-N 277.324 0.401 0 40 CCAB Cc1cc(C(=O)N2CCOCC2)nc(N2CCOCC2)n1 71195495 XYPLZOSITSYVBT-UHFFFAOYSA-N 292.339 0.094 0 40 CCAB Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)NCCO)O2 40808653 CEMDUJFSJJQGIF-CYBMUJFWSA-N 264.281 0.193 0 40 CCAB CCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1 41115396 QASNYIXXHODMFJ-UHFFFAOYSA-N 278.374 0.889 0 40 CCAB CCN1CCC[C@H](CNS(=O)(=O)C[C@H]2CCOC2)C1 329306625 XZKVYRLRMMSKIF-OLZOCXBDSA-N 290.429 0.674 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCOC1 96403700 SGWUXKNYMLEMTB-KGLIPLIRSA-N 288.347 0.852 0 40 CCAB Cc1cncc(C(=O)N2C[C@H](C)[C@]3(CCNC3=O)C2)c1 96201626 YASXTGNDCOMCPS-NHYWBVRUSA-N 273.336 0.988 0 40 CCAB CN(CC(F)(F)F)C(=O)CNC(=O)[C@H]1CCCOC1 96423109 FGWBSZOCVSEQAB-QMMMGPOBSA-N 282.262 0.550 0 40 CCAB CS(=O)(=O)c1cnc(N2CCCC2)nc1[C@H]1CCNC1 257221719 DQGLACGDRADESL-JTQLQIEISA-N 296.396 0.557 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(Cc2ccccn2)C1 257235882 GZYUKGUMLOQUGI-GFCCVEGCSA-N 262.357 0.191 0 40 CCAB CC(C)n1nccc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257213945 CJUPYOFLWAGKMC-JSGCOSHPSA-N 279.340 0.830 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCn2ccc(C)n2)[C@H]1O 257313069 UQWTWSFZJBJKAA-NQBHXWOUSA-N 267.329 0.236 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)CO 252515162 HRSUERBBNBWIPD-QJPTWQEYSA-N 273.329 0.416 0 40 CCAB Cc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NC(C)C)n1 604382282 NCELHOLUANCSTC-KBUPBQIOSA-N 279.384 0.683 0 40 CCAB biogenic,in-vitro O=C(c1cccnn1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257226870 FMMUFFNKCYZCIW-ZIAGYGMSSA-N 285.303 0.741 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)CN2CCCCCC2=O)[C@H]1O 257208008 BKHAHTNTEAPOIB-LALPHHSUSA-N 298.383 0.434 0 40 CCAB C[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@@H]1COCCO1 262917427 KDIVHCFXEXANHI-AAEUAGOBSA-N 293.319 0.904 0 40 CCAB CN(C)C1CN(S(=O)(=O)c2cccc3nsnc23)C1 282615576 NETNMVYZQWAJCB-UHFFFAOYSA-N 298.393 0.626 0 40 CCAB COc1cc([C@H]2NC(=O)C[C@@H]2C(=O)O)cc(OC)c1OC 575440930 FJNXKPNTJWMEPO-QPUJVOFHSA-N 295.291 0.974 0 40 CCAB COc1ncccc1NC(=O)N[C@@H]1CCCCNC1=O 44968028 BJEWFCNYMKBUQD-SECBINFHSA-N 278.312 0.880 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1Cn1nnc2ccccc21 72373661 PUVPHTMYGXHJSC-SNVBAGLBSA-N 280.353 0.855 0 40 CCAB Cc1ccc(C(=O)N2CCOC[C@H]2CN(C)CCO)cc1 85469790 VHBJJDRXZMPVDU-OAHLLOKOSA-N 292.379 0.760 0 40 CCAB COCC(=O)NC1CN(c2ncnc3ccsc23)C1 274732037 LVRBPUNXEOSBMT-UHFFFAOYSA-N 278.337 0.643 0 40 CCAB CC(C)N1CCC[C@@H](N(C)CC(C)(CO)CO)C1=O 95975889 JTSFHIZTAVUTAZ-GFCCVEGCSA-N 272.389 0.309 0 40 CCAB O=C(CCc1cccnc1)NC[C@@]1(O)CCSC1 96446890 CLVQTPKTIIVKKO-ZDUSSCGKSA-N 266.366 0.998 0 40 CCAB CN(C)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1O 205686214 KXSBWBUHEULENZ-GHMZBOCLSA-N 254.355 0.424 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ccnc(C3CC3)n2)CCO1 1889070774 BIGYZTTULBJVKO-GFCCVEGCSA-N 288.351 0.838 0 40 CCAB CN(C(=O)NC[C@H]1CCCO1)C1CN(c2cnccn2)C1 1776001982 XALZQPGGRCSXJZ-GFCCVEGCSA-N 291.355 0.486 0 40 CCAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ncn[nH]1 26259128 PUCHFDIKHONBET-XCBNKYQSSA-N 260.253 0.972 0 40 CCAB COc1ccccc1NC(=O)C[C@@H](NCCCO)C(=O)O 2697487 NFQVLTFXOOHQTN-LLVKDONJSA-N 296.323 0.449 0 40 CCAB CCn1nnc2c(NCC(OC)OC)ncnc21 5250470 WZWUUTDNVKNFSN-UHFFFAOYSA-N 252.278 0.272 0 40 CCAB O=C(NCC[C@@H](CCO)c1ccccc1)C(=O)NC1CC1 206628212 UCDSDHWIIIAURK-ZDUSSCGKSA-N 290.363 0.938 0 40 CCAB COC(=O)[C@@](O)(NC(=O)c1ccccc1)C(F)(F)F 2257412 ZMIGOCAYOHUNFN-JTQLQIEISA-N 277.198 0.840 0 40 CCAB COC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C 100026584 LQDZRRXZSYCHKY-UHFFFAOYSA-N 271.323 0.929 0 40 CCAB CCn1c(=O)c(C(=O)NCCCO)c(O)c2ccccc21 100485722 WTPFOINBQXUSSF-UHFFFAOYSA-N 290.319 0.839 0 40 CCAB O=S(=O)(N[C@@H]1CCOc2ccccc21)N1CCOCC1 40488232 XKZOGGRFRLUULK-GFCCVEGCSA-N 298.364 0.677 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)NCCn2ccnc2)cc1 40474250 INEJABVITXHHTC-UHFFFAOYSA-N 293.348 0.717 0 40 CCAB CCn1ccc(CN(C)S(=O)(=O)c2cnn(C)c2C)n1 20602751 FRFYUQWOZHTION-UHFFFAOYSA-N 297.384 0.766 0 40 CCAB NCCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 20715275 ONPPOQFTERCTDX-VIFPVBQESA-N 281.743 0.768 0 40 CCAB C[C@H](NC(=O)c1cccc2c1OCCO2)C(N)=O 69897833 BTWYSVBQTCQBEN-ZETCQYMHSA-N 250.254 0.061 0 40 CCAB Cc1cc(NC(=O)C(=O)N2CCCC[C@@H]2CCO)no1 96998967 RJUJTLRFFNVHEG-SNVBAGLBSA-N 281.312 0.685 0 40 CCAB CCCn1c(N)c(C(=O)CN(C)CC2CC2)c(=O)[nH]c1=O 53183983 RICYNKJAGDIYJV-UHFFFAOYSA-N 294.355 0.053 0 40 CCAB COCCN1CCO[C@H]2CCN(C(=O)CSC)C[C@@H]21 108532993 OFBFWOCFASOCDB-RYUDHWBXSA-N 288.413 0.298 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccccn1 100474523 KPBSPXREIUMXDK-UUTMEEIUSA-N 260.249 0.674 0 40 CCAB CC[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)CCOC 106918293 NLHXEPKGFHAECD-RYUDHWBXSA-N 276.402 0.521 0 40 CCAB Cn1ccnc1N1CCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)CC1 110636565 FEJIJEBYWLJNHS-JHJVBQTASA-N 290.367 0.636 0 40 CCAB CNC(=O)NC(=O)CNc1ccc(F)cc1OCCO 58203284 DNOVCZAZXBKCGB-UHFFFAOYSA-N 285.275 0.064 0 40 CCAB CS(=O)(=O)NCCC(=O)N[C@H]1CCOc2ccccc21 44916933 YBANUNIKVRJWBA-NSHDSACASA-N 298.364 0.566 0 40 CCAB O=C(O)Cc1c[nH]c(=O)n(CCc2ccccc2)c1=O 20156417 SFGXLWOKAHWSDY-UHFFFAOYSA-N 274.276 0.406 0 40 CCAB O=C(NCc1cc[nH]n1)N[C@@H]1c2ccccc2C[C@@H]1O 48302570 PISFBJVPULBXHE-QWHCGFSZSA-N 272.308 0.867 0 40 CCAB NC[C@H]1CN(C(=O)[C@@H]2COc3ccccc32)CCO1 70389438 AKHMRRZHDUYLRO-CMPLNLGQSA-N 262.309 0.349 0 40 CCAB CCNC(=O)[C@@H](c1ccccc1)N1CCS(=O)(=O)CC1 65537280 IDEQGTSFGLABGL-CYBMUJFWSA-N 296.392 0.594 0 40 CCAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCCCC2)C1=O 14139279 GQUFGVXKBDHYMQ-CYBMUJFWSA-N 282.344 0.224 0 40 CCAB COc1cc(NC(=O)C[C@@H]2NCCNC2=O)cc(OC)c1 4814146 YKAOBKHQHMTUNS-LBPRGKRZSA-N 293.323 0.120 0 40 CCAB C[C@@H](Sc1nnnn1C)C(=O)NC(=O)NC1CCCC1 15797858 ODNHPNWLGIVUPF-SSDOTTSWSA-N 298.372 0.459 0 40 CCAB C[C@@H]1C[C@H]1N1C[C@H](NC(=O)c2cscn2)CC1=O 81375672 SSDRILULUGJVLK-NQMVMOMDSA-N 265.338 0.882 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)[C@@H]2CCNC2)cc1C(N)=O 71310428 JPOLYRNIWCDDLS-SNVBAGLBSA-N 297.380 0.076 0 40 CCAB C[C@H](C(=O)N[C@H]1CCc2nccn2C1)n1cncn1 72278854 SRZLFIQJANPSBG-ZJUUUORDSA-N 260.301 0.167 0 40 CCAB O=C(c1c[nH]c(=O)[nH]1)N(C[C@@H]1CCOC1)C1CC1 69351811 CSLZWDFUUDAFBR-QMMMGPOBSA-N 251.286 0.344 0 40 CCAB CN(CC(=O)NC1CC1)S(=O)(=O)c1cccc(F)c1 9459971 HTDIBSPLINIFCE-UHFFFAOYSA-N 286.328 0.725 0 40 CCAB CO[C@H]1CN(C(=O)CCc2cccnc2)CC[C@H]1N 71775634 XYVCHGHVPWGBKW-OLZOCXBDSA-N 263.341 0.589 0 40 CCAB Cc1ncc(CN2CCO[C@H](Cn3cncn3)C2)s1 71876600 OUCQZAYIIWARGM-NSHDSACASA-N 279.369 0.944 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)CC[C@H]1NC(=O)NC1=O 97664533 BTAABAGHIIEOAS-PSASIEDQSA-N 279.296 0.315 0 40 CCAB NC(=O)c1cn(CC(=O)NCC2CCC2)c(C2CC2)n1 95419283 ATFJBLRVTYWTPO-UHFFFAOYSA-N 276.340 0.776 0 40 CCAB Cn1cccc1CNC(=O)[C@H](c1ccccc1)n1cnnn1 79475101 QESTVUVNZDWGEA-AWEZNQCLSA-N 296.334 0.917 0 40 CCAB Cc1c(S(=O)(=O)N2CCNCC2)cnn1C(F)F 34770358 XMIDIBZRKWWMRY-UHFFFAOYSA-N 280.300 0.181 0 40 CCAB Cc1nc([C@@H]2CCCN2CCCNS(C)(=O)=O)no1 75573082 MEAXBHFWJKSKHB-JTQLQIEISA-N 288.373 0.454 0 40 CCAB O=C(CNC(=O)c1ccoc1)Nc1nncs1 30568245 PHSNKXMBWDQLGH-UHFFFAOYSA-N 252.255 0.500 0 40 CCAB N[C@H](c1ccccc1)c1noc(CN2CCOCC2)n1 70453756 NETDPSUVYNXLGR-CYBMUJFWSA-N 274.324 0.950 0 40 CCAB CNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1 72241795 UJRBJCPSHZLPIW-VXGBXAGGSA-N 266.272 0.470 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)CC2)N1 195556057 WIYDNGTUWALDAY-HBNTYKKESA-N 291.351 0.623 0 40 CCAB Cn1cc(NC(=O)CCc2ccco2)c(=O)n(C)c1=O 96418365 FTDSAEWYVOZSMW-UHFFFAOYSA-N 277.280 0.248 0 40 CCAB COC[C@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)CO1 96105816 OFVKHZRFODXHHH-LLVKDONJSA-N 292.401 0.310 0 40 CCAB CCS(=O)(=O)N1CCC2(CC1)C[C@@H](N(C)C)CO2 96073255 BAXNPXIKMCUYBD-LLVKDONJSA-N 276.402 0.521 0 40 CCAB CCOCC(=O)N1Cc2cncn2C[C@H](COC)C1 96217097 GORFPWMZIXCRHC-LLVKDONJSA-N 267.329 0.524 0 40 CCAB CCOC[C@]1(C(=O)O)C[C@H]1CS(=O)(=O)CC 96526745 TXRMHJDXSJVDEO-WCBMZHEXSA-N 250.316 0.549 0 40 CCAB Cn1ccc(C(=O)N2CCOC[C@H]2c2ccn[nH]2)n1 257218166 DCBZMCFVQMVYNI-NSHDSACASA-N 261.285 0.357 0 40 CCAB Cc1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)c(O)nc1C 257228061 FSDAPDKRQGVOOF-CQSZACIVSA-N 293.323 0.120 0 40 CCAB CC(C)n1ccc(C(=O)NCc2cn(CC(=O)O)nn2)n1 262778378 IQTSNPVDMMDRFO-UHFFFAOYSA-N 292.299 0.070 0 40 CCAB O=C(Cn1cncn1)N1CCC[C@H](Oc2ccncc2)C1 575606251 TVZTWAULRHOQAC-ZDUSSCGKSA-N 287.323 0.743 0 40 CCAB CCc1ncnc(N[C@@H]2C[C@@H](C(=O)O)C[C@H]2O)c1F 662897836 YFUHYVIIKAMFJU-FTLITQJKSA-N 269.276 0.814 0 40 CCAB Cn1cnc2c1C[C@@H](CO)N(C(=O)COC1CCCC1)C2 585094834 OSVQZYMONDGRDC-NSHDSACASA-N 293.367 0.625 0 40 CCAB CC(C)n1ncc(N)c1C(=O)NCCN1CCOCC1 685936023 AJAYPBXCUYNVOP-UHFFFAOYSA-N 281.360 0.108 0 40 CCAB CN(C)CCNC(=O)c1c(N)cnn1C1CCCC1 685936472 ZQBWBMOTPUSBTE-UHFFFAOYSA-N 265.361 0.872 0 40 CCAB O=C(C[C@@H]1CCCO1)NCc1ccc(-n2cncn2)nc1 46988285 XOYLPIYNMUNWBE-LBPRGKRZSA-N 287.323 0.848 0 40 CCAB O=C(Cc1ccc(-n2cnnn2)cc1)Nc1ccc[nH]c1=O 58281923 VZXPBNWIPSSBCO-UHFFFAOYSA-N 296.290 0.532 0 40 CCAB CN1OC2(CC1=O)CN(C(=O)COCc1ccccc1)C2 1549162990 XNOQUJUXRIUAQG-UHFFFAOYSA-N 290.319 0.578 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)c2ccn(C(C)C)n2)[C@@H]1O 643585167 OCGGLAXQYXYQDJ-RTXFEEFZSA-N 297.355 0.216 0 40 CCAB COc1ccc2nnc(CNC(=O)C3CCOCC3)n2n1 238871319 MZBNKJCTKCLCLW-UHFFFAOYSA-N 291.311 0.176 0 40 CCAB O=C(NC[C@@H](OCCO)c1cccs1)[C@@H]1CCOC1 575605864 BXOIUBXXMOJYBO-GHMZBOCLSA-N 285.365 0.951 0 40 CCAB CN1CCN(Cc2nnnn2Cc2ccccc2)CC1 19590082 AIPOGRDVGVXQOV-UHFFFAOYSA-N 272.356 0.469 0 40 CCAB CN1CCOC[C@]2(C1)CN(C(=O)C1(F)CCC1)CCO2 1614927286 GUCCVHUAPZFVHE-ZDUSSCGKSA-N 286.347 0.438 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@@H]13)O2 100001992 YOOFQLMTHFOERW-KZWBYHQPSA-N 275.260 0.646 0 40 CCAB Cc1nn2c(=O)/c(=C/c3cccs3)sc2nc1=O 138125 ADGFUUFWBFAZQR-YVMONPNESA-N 277.330 0.429 0 40 CCAB CC[C@]1(CCO)C(=O)N=C(Nc2ccccc2)NC1=O 2035558 KOXROHHNCGDLDO-UHFFFAOYSA-N 275.308 0.890 0 40 CCAB CCNC(=O)Cc1csc(N2CCNC2=O)n1 46738761 IEHQCODETHJPNV-UHFFFAOYSA-N 254.315 0.351 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)CC(F)(F)F 46889846 UJOKUCQCNAWKME-MRVPVSSYSA-N 254.252 0.776 0 40 CCAB COC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 815501 LLOIJOIHLHKQKL-NSHDSACASA-N 290.319 0.637 0 40 CCAB Nc1nc(Cl)c(NC=O)c(N[C@H]2C=C[C@@H](CO)C2)n1 33963236 OSFRHUVOPNVUGL-RQJHMYQMSA-N 283.719 0.629 0 40 CCAB O=C(O)/C=C/C(=O)N1CCN(c2ccccc2)CC1 3196511 TXJRLIIJYDMXHQ-VOTSOKGWSA-N 260.293 0.976 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)Nc1nncs1 43128834 CIMNEIUNTWNELI-ZETCQYMHSA-N 252.303 0.945 0 40 CCAB COC(=O)N1C[C@@H]2CCC(=O)C[C@@H]2C[C@@H]1C(=O)O 34628314 RICCPAMKOBPCLO-QXFUBDJGSA-N 255.270 0.897 0 40 CCAB CNC(=O)CN1CCC(NC(=O)C[C@H]2C=CCC2)CC1 25230830 XIDYFJCMNAIVEV-LBPRGKRZSA-N 279.384 0.669 0 40 CCAB CSC[C@@H](CCO)Nc1cnn(C)c(=O)c1Cl 76019729 LGRVTILBMFNZDV-SSDOTTSWSA-N 277.777 0.960 0 40 CCAB O=C(NCC(F)(F)F)N1CCN(c2cnccn2)CC1 26149828 ZBYUMCYCOSBEEA-UHFFFAOYSA-N 289.261 0.871 0 40 CCAB COC(=O)[C@@H](C)NCC(=O)Nc1ccc(F)cc1 57532484 MBRFAPFPQYFSRK-MRVPVSSYSA-N 254.261 0.915 0 40 CCAB CC(C)S(=O)(=O)[C@H](C)C(=O)N[C@H]1CCc2nccn2C1 72278630 IAMDHHGBMKELEF-MNOVXSKESA-N 299.396 0.526 0 40 CCAB C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1cnn(C)c1 25308837 OUDQWJJFKOTJQR-MRVPVSSYSA-N 252.318 0.909 0 40 CCAB CCCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 2285578 QTGNWWGZSLWXMQ-AATRIKPKSA-N 252.270 0.728 0 40 CCAB Cn1nnnc1SCC(=O)Nc1cccnc1Cl 3571156 GKYXNDKAIQSLMB-UHFFFAOYSA-N 284.732 0.989 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)[C@H]1Cc2ccccc2O1 72096488 QTFUDFBYJHXKQB-BXKDBHETSA-N 260.293 0.337 0 40 CCAB CCCNC(=O)CN(C)C(=O)CN1CCOCC1(C)C 64517841 IVEUVUYPEIJGKA-UHFFFAOYSA-N 285.388 0.082 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N(C)Cc1cc(C)on1 65434126 PYBGOJIRAOCTBP-LBPRGKRZSA-N 265.313 0.952 0 40 CCAB C[C@H](NC(=O)NC[C@@H](C)N1CCCC1)c1nncn1C 65439655 HYUPDYUIBLDFFA-MNOVXSKESA-N 280.376 0.660 0 40 CCAB NC(=O)COc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 4557537 JGFBUJVHAXPSTO-GXSJLCMTSA-N 282.321 0.339 0 40 CCAB COc1cccc(CN[C@H]2CCS(=O)(=O)C2)c1 6645486 QXIZNMCRHOJCSV-NSHDSACASA-N 255.339 0.972 0 40 CCAB Cn1c(CNC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O 6669764 FUBCJDCMRFCIOP-UHFFFAOYSA-N 291.282 0.153 0 40 CCAB CCc1nn(CC(=O)Nc2cc(C)on2)c(=N)s1 6864922 DAEMXKTXIXZHEV-UHFFFAOYSA-N 267.314 0.922 0 40 CCAB N=C1NC(=O)[C@H](CC(=O)NC2CCCCC2)S1 15481684 ZRCSYEWWILVEGF-QMMMGPOBSA-N 255.343 0.992 0 40 CCAB CCN1C[C@@H](CN(C)CC(N)=O)Oc2ccccc21 16423446 HQSUJACXIGRXRX-LLVKDONJSA-N 263.341 0.691 0 40 CCAB Cc1nc(CC(=O)N2CCN(C[C@H](C)O)CC2)cs1 70038736 JJQFFFAYCIJRJN-JTQLQIEISA-N 283.397 0.519 0 40 CCAB C[C@@H](C(=O)NCCc1cccnc1)S(C)(=O)=O 69374109 ZLYCTOABNZAJMM-VIFPVBQESA-N 256.327 0.173 0 40 CCAB CC(=O)N1CCn2cc(C(=O)N3CC(F)(F)C3)nc2[C@H]1C 306124334 BMVFNSPVLMPARU-MRVPVSSYSA-N 298.293 0.897 0 40 CCAB O=C(NCc1ccco1)[C@H]1COC[C@H]2CNC[C@H]21 306143723 YKNBAMQUMYSBQG-JLLWLGSASA-N 250.298 0.378 0 40 CCAB COc1cccc([C@H]2CC(=O)N=C3NC=NN32)c1OC 38199601 IOKAGMOCPBQXQJ-SECBINFHSA-N 274.280 0.880 0 40 CCAB CCOC(=O)N1CCN(c2ncnc3n[nH]cc23)CC1 31811245 KZCSHJAUSSLJGD-UHFFFAOYSA-N 276.300 0.631 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(CO)CO 218423568 XSMADZFHMPUUBH-VXGBXAGGSA-N 288.340 0.697 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)C(=O)O 218087236 OLBFCRMJUGVDBM-WZRBSPASSA-N 299.348 0.378 0 40 CCAB COC[C@](C)(O)CNC(=O)C(=O)Nc1ccc(C)c(F)c1 70643998 HHUBXSHXKYXOAI-CQSZACIVSA-N 298.314 0.586 0 40 CCAB CCc1ncc(C(=O)N2CCC[C@@](O)(CO)CC2)cn1 72172494 VYLJRLLHAMAFLC-AWEZNQCLSA-N 279.340 0.389 0 40 CCAB O=C(O)c1ccc2c(=O)n(Cc3cccnc3)c(=O)[nH]c2c1 70460593 BDKJAZRJHVZSKP-UHFFFAOYSA-N 297.270 0.831 0 40 CCAB NCC(=O)NCCc1nc(-c2ccccc2F)no1 72220505 IBCUULDYWILJSV-UHFFFAOYSA-N 264.260 0.493 0 40 CCAB Nn1c(CN2CCCCC2)nnc1CN1CCCCC1 225148647 HUKGLIKMUGCVOS-UHFFFAOYSA-N 278.404 0.964 0 40 CCAB NNc1nnc(-c2ccc(Br)cc2)nn1 226825207 SHXQMSJDAKHQQX-UHFFFAOYSA-N 267.090 0.982 0 40 CCAB Cc1nc(CN2CC3(CCNCC3)OCC2=O)cs1 96201423 DCLRNNKPAWOKJM-UHFFFAOYSA-N 281.381 0.933 0 40 CCAB NC(=O)[C@@H]1CN(c2ccc(Br)cn2)CCO1 96417288 XBTGHKPFOIJQAB-QMMMGPOBSA-N 286.129 0.535 0 40 CCAB CNc1nccnc1[C@@H]1CN(Cc2cncn2C)CCO1 257288245 PTMJYZLDFFSMKC-LBPRGKRZSA-N 288.355 0.825 0 40 CCAB O=C(Cn1cc(Cl)cn1)N1CCOC[C@H]1c1ccn[nH]1 257289407 PYMCSMKATMIDBA-NSHDSACASA-N 295.730 0.860 0 40 CCAB CC(=O)N1CCN(C)[C@@H](C(=O)Nc2nccs2)C1 257252881 JWMRLWDHJUHJCK-SECBINFHSA-N 268.342 0.244 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2ccsc2)C[C@H]1O 257305989 SSJXVAPAFPBNSZ-NXEZZACHSA-N 254.311 0.070 0 40 CCAB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CN)C(=O)O)cc1 252515876 OGGTVMVRAZRNNO-NTZNESFSSA-N 299.348 0.235 0 40 CCAB Cn1cnc(C(=O)N2CCO[C@@H](c3nccnc3N)C2)c1 257344828 ZYUOQOLEWPSHKG-SNVBAGLBSA-N 288.311 0.006 0 40 CCAB O=C(c1ncccn1)N1CCC[C@@H](Oc2ncccn2)C1 575606154 SIALNJCOVPWOPF-LLVKDONJSA-N 285.307 0.950 0 40 CCAB COC[C@@H](O)CN1CC[C@@H](Cc2cnn(C)c2)C1 96447073 AHYYEUWEQZTTEW-AAEUAGOBSA-N 253.346 0.292 0 40 CCAB O=c1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c2ccccc12 5642778 OILOXGIUGAENRX-MRVPVSSYSA-N 280.305 0.049 0 40 CCAB CCOCCCNC(=O)Cn1ncc2cccn2c1=O 12143246 KFLLRGNGECIZKR-UHFFFAOYSA-N 278.312 0.039 0 40 CCAB Cn1cc(-c2ccnc3nc(CCC(=O)O)nn23)cn1 12399134 VDLNXASBRYYHTA-UHFFFAOYSA-N 272.268 0.542 0 40 CCAB COC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)OC)C1 16189716 RRGCAQZNROZQHX-LLVKDONJSA-N 262.265 0.967 0 40 CCAB Cc1noc(CCC(=O)N2CCC[C@]2(C)C(=O)N(C)C)n1 19746526 FFPKPRKVCAEFGR-CQSZACIVSA-N 294.355 0.780 0 40 CCAB COc1cccc([C@H]2NC(=S)NC(C)=C2C(N)=O)c1 71793 HNCMMOGMYJYZOK-LLVKDONJSA-N 277.349 0.973 0 40 CCAB CC(C)C(=O)N1CCN(c2ncnc3c2nnn3C)CC1 13532372 MZQCSABZJSVBDD-UHFFFAOYSA-N 289.343 0.063 0 40 CCAB N#CNc1ccc(S(=O)(=O)N2CCOCC2)cc1N 5637912 IXDORZSIYLCMPP-UHFFFAOYSA-N 282.325 0.183 0 40 CCAB COc1ccnc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1 1888853161 DKIRYFSFBKPSII-NSHDSACASA-N 292.339 0.313 0 40 CCAB CN1CCN([C@H](CN)c2ccc3c(c2)OCO3)CC1 19861968 NQPVWMBSMQXOSH-GFCCVEGCSA-N 263.341 0.663 0 40 CCAB Cc1nn(C)cc1CN1CC[C@H]2COCC(=O)N(C)[C@H]2C1 2037980699 FRIGZFUAHPCRCH-JSGCOSHPSA-N 292.383 0.408 0 40 CCAB O=C(NCCc1cccs1)[C@@]12CNC[C@@H]1COC2 96110090 QFFJOIDIZRMMMX-ZWNOBZJWSA-N 266.366 0.643 0 40 CCAB O=C(NC1CCN(Cc2nnnn2C2CC2)CC1)C1CC1 30287200 KHDVJLHYORITTL-UHFFFAOYSA-N 290.371 0.499 0 40 CCAB CCCNC(=O)[C@H](C)NC(=O)c1cnn(C)c1C 40489394 ICPGZNXMGWHYQB-QMMMGPOBSA-N 252.318 0.373 0 40 CCAB NC[C@@H]1CCN(S(=O)(=O)c2cc(F)ccc2F)C1 50246474 LJPWIPDQEYNDNT-QMMMGPOBSA-N 276.308 0.934 0 40 CCAB O=C(NCC(F)(F)F)c1ccccc1-n1cnnn1 40489000 AUOPBVFYVMZLQC-UHFFFAOYSA-N 271.202 0.954 0 40 CCAB CN1CCC[C@@](O)(CNCc2ccc3nonc3c2)C1=O 11841652 BQFMWYAZKRJFEC-CQSZACIVSA-N 290.323 0.296 0 40 CCAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCc1ccco1 2661706 KSOZQMFXMDLAJV-UHFFFAOYSA-N 299.286 0.599 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC1 69924080 TXZOBCHTOHQYOD-NSHDSACASA-N 294.399 0.846 0 40 CCAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCO 488144 FOBXGMXGWXTHTM-AWEZNQCLSA-N 299.330 0.256 0 40 CCAB biogenic CC(C)COC(=O)N1N=N[C@H]2[C@@H]3CC(=O)[C@H](O3)[C@H]21 102984879 RIYZMZQPYVRIHO-XKNYDFJKSA-N 253.258 0.939 0 40 CCAB C[C@H]1CCCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 533259 HTGALOQGSDZBJO-JTQLQIEISA-N 291.355 0.123 0 40 CCAB Cc1ccc(C(=O)O[C@H](C)C(=O)NC(N)=O)cn1 22474254 LUPPGKMEXSZHGB-SSDOTTSWSA-N 251.242 0.130 0 40 CCAB NC(=O)NC(=O)CN1CCCN(Cc2ccccc2)CC1 22806975 LYMHNTJMEUDXQR-UHFFFAOYSA-N 290.367 0.389 0 40 CCAB O=C(CCn1ccnn1)N1CCC[C@@H](n2cncn2)C1 75610272 PKTQLJVEQKXXFA-LLVKDONJSA-N 275.316 0.123 0 40 CCAB C[C@@H](C(=O)NC1CCCC1)N1CCN(CCC(=O)O)CC1 35687296 GMAAXOBBQMWPMZ-LBPRGKRZSA-N 297.399 0.526 0 40 CCAB COCC(=O)Nc1cccc(NCC(=O)OC)c1 44759432 XRTCINQQZQQXQZ-UHFFFAOYSA-N 252.270 0.856 0 40 CCAB CC1(C)COCCN1C(=O)c1cccc(-n2cnnn2)c1 58224395 ULEUPYZHGJGRSI-UHFFFAOYSA-N 287.323 0.913 0 40 CCAB COCCNC(=O)c1cccc(NS(C)(=O)=O)c1 10361439 UHHVAXJKTHPJHC-UHFFFAOYSA-N 272.326 0.434 0 40 CCAB CCN(CC)C(=O)CN(C)c1ncnc2c1cnn2C 12784790 GIHJGOFGJMBHES-UHFFFAOYSA-N 276.344 0.668 0 40 CCAB Cc1oc2ncn(CC(=O)NC3CC3)c(=O)c2c1C(=O)O 13056099 ROMDKUQHJVXLQX-UHFFFAOYSA-N 291.263 0.275 0 40 CCAB CCNS(=O)(=O)c1ccc(OCC(=O)O)c(C)c1 20134357 BMBCGODLFLQLMU-UHFFFAOYSA-N 273.310 0.757 0 40 CCAB CCc1nc(NC(=O)[C@H]2C[C@H](O)CN2)sc1C 49184656 HMGNNHHMWHPDPI-IONNQARKSA-N 255.343 0.675 0 40 CCAB CN(C)C(=O)c1ccc(N(C)S(C)(=O)=O)cc1 409134817 PLYNBKNCBVOASZ-UHFFFAOYSA-N 256.327 0.784 0 40 CCAB COC(CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)OC 4666874 LPEYGMYXSZYVTB-BDAKNGLRSA-N 259.302 0.613 0 40 CCAB Cc1nccn1CCCC(=O)N1CCN(C[C@@H](C)O)CC1 71871391 MRDNJNYLIWDSMY-CYBMUJFWSA-N 294.399 0.497 0 40 CCAB O=C(Nc1ccc(N2CCCC2)nc1)c1c[nH]c(=O)[nH]1 71846647 RJRHNJQRIHFGMN-UHFFFAOYSA-N 273.296 0.951 0 40 CCAB CCCCn1nnnc1CN1CCC[C@@H]1Cn1cncn1 69597599 VDSDVKOCNRLTBI-GFCCVEGCSA-N 290.375 0.729 0 40 CCAB C/C=C/C=C/C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 69631401 VQYPGPDAVJIKKH-IMMYKXACSA-N 298.408 0.496 0 40 CCAB C[C@H]1CC(=O)N(C[C@@H](O)CN(C)Cc2ccccc2)C1=O 84685727 WQWLEOLUNJUCOU-JSGCOSHPSA-N 290.363 0.874 0 40 CCAB Cc1cccc(C(=O)N2CCC[C@H]2CS(N)(=O)=O)c1 74102241 DQNWADBPOQQOPS-LBPRGKRZSA-N 282.365 0.888 0 40 CCAB Cc1noc(C)c1CNS(=O)(=O)c1cnn(C)c1 95955392 ZJCQITLYSATFRJ-UHFFFAOYSA-N 270.314 0.503 0 40 CCAB CCN(C)S(=O)(=O)NC[C@@H](O)c1c(F)cccc1F 95972898 PMOUUCKJNJROQA-SNVBAGLBSA-N 294.323 0.784 0 40 CCAB CCc1nn(C)c(OC)c1CNC(=O)Cc1ccn[nH]1 89369894 BPRAPPKMYBIHQQ-UHFFFAOYSA-N 277.328 0.573 0 40 CCAB O=C(O)c1cc(C(=O)O)cc(N2CCOCC2)c1 26509875 GXDDDMWOXCRKEH-UHFFFAOYSA-N 251.238 0.920 0 40 CCAB Cc1cccc(CNC(=O)C(=O)NCCCCCO)c1 408707016 HWDOVQNZYFMZKJ-UHFFFAOYSA-N 278.352 0.890 0 40 CCAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 36229330 FJXUOWFMTARRJB-FNFFVJSTSA-N 299.282 0.916 0 40 CCAB Cn1nc(C2CN(C(=O)c3cccnc3)C2)c2nccnc21 72385217 YQGTZFHWTMSBJW-UHFFFAOYSA-N 294.318 0.998 0 40 CCAB CCOCCCNC(=O)c1[nH]nc2c1CNCC2 42784014 LKJWUFLXUSONEP-UHFFFAOYSA-N 252.318 0.212 0 40 CCAB CCNC(=O)[C@]1(C)CC(c2cnc(NC)nc2)=NO1 226083573 UOVNAORRNCCYHP-LBPRGKRZSA-N 263.301 0.538 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)NC1CC1)c1cccs1 75155915 PXWPMKHDRRFBME-GFCCVEGCSA-N 268.338 0.350 0 40 CCAB N[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O 197394677 OVCIKXKSHVVZSW-MRVPVSSYSA-N 253.214 0.335 0 40 CCAB COCC(=O)N1CCn2c(Cn3cccn3)cnc2[C@H]1C 96062074 FYZADISRNVKXGF-LLVKDONJSA-N 289.339 0.678 0 40 CCAB Cc1nc([C@@H]2COCCN2S(C)(=O)=O)cs1 96219651 DJBCLPPQMYAQFC-VIFPVBQESA-N 262.356 0.784 0 40 CCAB COC[C@H]1CN(S(=O)(=O)C2CC2)Cc2cnn(C)c21 96198229 SZZYKJUKQLBGFL-SNVBAGLBSA-N 285.369 0.458 0 40 CCAB CCOCC(=O)N1Cc2ccnn2C[C@H](CN(C)C)C1 248074439 BQGLMJSAUCTMQD-GFCCVEGCSA-N 280.372 0.440 0 40 CCAB CC(C)N1C[C@@H]2COCCN2C2(CN(C(=O)C3CC3)C2)C1 604381758 NCSRUXDNCKVPFM-CQSZACIVSA-N 293.411 0.402 0 40 CCAB biogenic,in-vitro Cc1c[nH]c([C@@H]2CN(C(=O)Cc3c[nH]cn3)CCO2)n1 257273175 NFNYAYLOSGEYQY-NSHDSACASA-N 275.312 0.584 0 40 CCAB C[C@@H]1COC[C@H]2COc3c(C(=O)O)nc(Cl)nc3N21 1772715171 OWXFEDMNXOBBOW-RITPCOANSA-N 285.687 0.814 0 40 CCAB CC(=O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 5196448 FDZMNCCKUUOJEX-UHFFFAOYSA-N 256.283 0.252 0 40 CCAB N[C@@H](CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)O 18077829 YUSIKYGFPXZCTH-VHSXEESVSA-N 294.332 0.464 0 40 CCAB Cc1noc(C)c1CCC(=O)N[C@@H]1C[C@H](O)[C@H](CO)C1 107286311 SCJPOMKPFMVDKK-GVXVVHGQSA-N 282.340 0.472 0 40 CCAB O=C1NC(=O)[C@]2(CCN(c3cc(C4CCC4)ncn3)C2)N1 1888844135 MYWVEPZKXXDZIT-CQSZACIVSA-N 287.323 0.532 0 40 CCAB COCCN[C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O 36739946 AJQVFCJDHYAUEP-HUUCEWRRSA-N 282.359 0.997 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1 36816286 YUAGHGMXZLPDDO-JTQLQIEISA-N 278.308 0.790 0 40 CCAB O=C(NC[C@@H]1CCOC1)c1n[nH]c(=O)c2ccccc12 37501798 AHXNCZSCQGUGKG-VIFPVBQESA-N 273.292 0.689 0 40 CCAB O=C1CN(C(=O)c2ccc3nsnc3c2)CCN1 44442756 RTCGMOYAFVGDHD-UHFFFAOYSA-N 262.294 0.263 0 40 CCAB O=C(O)[C@H]1[C@@H]2C(=O)N(Cc3ccccn3)C[C@]23C=C[C@H]1O3 3882731 XSEHIJHACSPQOL-RTWAVKEYSA-N 286.287 0.448 0 40 CCAB O=C1NCCCC[C@@H]1NS(=O)(=O)N1CCCCCC1 40527170 INBGDWCSBDMFGK-NSHDSACASA-N 289.401 0.366 0 40 CCAB O=C1CNC(=O)N1CCSc1nccn1C1CC1 31800767 ZFVVRZQPOZVGCP-UHFFFAOYSA-N 266.326 0.862 0 40 CCAB NC(=O)NC(=O)CN1CCO[C@@H](c2ccc(F)cc2)C1 29538145 BSQMAFPDNUYWQI-LLVKDONJSA-N 281.287 0.394 0 40 CCAB Nc1c(Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 339582 QRSZFEFKJQUCCN-UHFFFAOYSA-N 251.673 0.821 0 40 CCAB CCCCc1c(O)[nH]c(NCCC[C@@H](N)C(=O)O)nc1=O 1719873 PCWHQTKECHRQCQ-SECBINFHSA-N 298.343 0.422 0 40 CCAB Cc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1 2711286 GRMCJFKBOHFLDB-UHFFFAOYSA-N 273.292 0.645 0 40 CCAB CN1CCN(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)CC1 102329457 YGPRXDQZUXRSHD-CYDGBPFRSA-N 293.367 0.178 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)Nc1ccccc1 487525 BSRCJDLIPLXGAU-LLVKDONJSA-N 291.307 0.582 0 40 CCAB biogenic C=Cn1nnc(NC(=O)c2ccc3c(c2)OCCO3)n1 10119619 ICVJAMILMMXDFZ-UHFFFAOYSA-N 273.252 0.797 0 40 CCAB O=C(Cn1ncc2ccccc2c1=O)NC[C@H]1CCOC1 41367513 GPGLSOFMUOKYKK-LLVKDONJSA-N 287.319 0.549 0 40 CCAB NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 798614 YBUAVSLXASWDAT-UHFFFAOYSA-N 284.337 0.335 0 40 CCAB Cc1nc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)cs1 108528641 UBSXJTWBRISVAO-RYUDHWBXSA-N 281.381 0.997 0 40 CCAB Cc1cn2nc(N(C)CC(=O)N(C)C)sc2n1 26694099 LIKAJSCFXQMJCT-UHFFFAOYSA-N 253.331 0.624 0 40 CCAB CCN(CC(=O)NC)S(=O)(=O)c1cccc(F)c1F 58266049 UAFVFWFSEVPOCS-UHFFFAOYSA-N 292.307 0.721 0 40 CCAB Cn1c(CN(C[C@@H]2CCOC2)C2CC2)cc(=O)n(C)c1=O 44938068 GSFDWXROCQYCPZ-NSHDSACASA-N 293.367 0.085 0 40 CCAB O=C1OCC[C@H]1N1CCN(CCOc2ccccc2)CC1 58596566 KPKUVXFJEWDHIO-OAHLLOKOSA-N 290.363 0.999 0 40 CCAB Cc1ccc(CNS(=O)(=O)CCCC(=O)O)cn1 62053317 VPBKQMZDPRWQOX-UHFFFAOYSA-N 272.326 0.674 0 40 CCAB CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@H]1COCCO1 37863763 JMPJEINPYURMEL-GFCCVEGCSA-N 279.292 0.759 0 40 CCAB Cn1ccc(NC(=O)Cn2ncc(=O)c3ccccc32)n1 48234680 XDZYNYKGYUXCJA-UHFFFAOYSA-N 283.291 0.769 0 40 CCAB COCCN1CCCN(C(=O)Cn2nc(C)cc2C)CC1 48288531 QFYDQQUTMKSADB-UHFFFAOYSA-N 294.399 0.681 0 40 CCAB Cc1cc(NC(=O)CCN2CCC[C@@H]2C(=O)N(C)C)no1 12732979 OXPZZPQXDDWRSF-LLVKDONJSA-N 294.355 0.864 0 40 CCAB NC(=O)CN1CCCN(C(=O)CCC2CCCC2)CC1 49090354 KMTRNHSYJSXHHF-UHFFFAOYSA-N 281.400 0.976 0 40 CCAB Nn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O 13639000 MBZWJWGVUVMISK-UHFFFAOYSA-N 270.174 0.172 0 40 CCAB CCCc1noc(CCC(=O)N2CCN(C(C)=O)CC2)n1 65411648 XCYZYWZCDRMOEW-UHFFFAOYSA-N 294.355 0.645 0 40 CCAB CC(C)(CNc1ccc2nnnn2n1)N1CCOCC1 14135831 JGRCCZJDPZKQJH-UHFFFAOYSA-N 277.332 0.042 0 40 CCAB CC(=O)c1c(NN2CCN(C)CC2)oc(C)cc1=O 4619598 CFXBLFXNJQXOPV-UHFFFAOYSA-N 265.313 0.725 0 40 CCAB COCCNC(=O)NC(=O)CN(C)c1ccccc1 6788404 MGBNUAZPCBPGTB-UHFFFAOYSA-N 265.313 0.595 0 40 CCAB C[C@H](C(N)=O)N1CCN(c2ccccc2F)CC1 15480175 NXEQQNWQHXKYTN-SNVBAGLBSA-N 251.305 0.822 0 40 CCAB COc1cccc(OC[C@H](O)CN2CCN(C)CC2)c1 19363164 KAHPNLALOAEZQW-CYBMUJFWSA-N 280.368 0.682 0 40 CCAB O=C(CSc1nnnn1C1CCCC1)N1CCNC1=O 8231796 VUSLAQKSZDXBNK-UHFFFAOYSA-N 296.356 0.432 0 40 CCAB CS(=O)(=O)c1ccc(N)c(Br)n1 71789001 UFWKPDJZNWPTPW-UHFFFAOYSA-N 251.105 0.830 0 40 CCAB CCC(=O)[C@@H](C)OC(=O)CN(C)c1cnccn1 71821951 DWLHACSCUAKTCG-SECBINFHSA-N 251.286 0.824 0 40 CCAB CC(=O)NC(C)(C)C(=O)N1C[C@@H](C)[C@@H](N(C)C)C1 78894837 WKYPNYYQRMSIHS-KOLCDFICSA-N 255.362 0.310 0 40 CCAB CCNC(=O)c1ccc(N[C@@H]2CCc3[nH]ncc3C2)nn1 95421455 YBSMXIFDLHWSIW-SNVBAGLBSA-N 286.339 0.919 0 40 CCAB COCCOC(=O)c1ccc([C@]2(C)NC(=O)NC2=O)cc1 95407057 XXJGMTWZIINRCQ-AWEZNQCLSA-N 292.291 0.544 0 40 CCAB CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)NCC1(CO)CC1 95406344 OSQDCVKYIQALCA-MXWKQRLJSA-N 268.357 0.872 0 40 CCAB CN1C[C@@H]2CCN(C(=O)CCc3cncnc3)[C@@H]2C1 644810434 AEEKOYJXTYDPSD-QWHCGFSZSA-N 260.341 0.572 0 40 CCAB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CN)CN)cc1 218071089 XGTNOLHTYVEFJO-VXGBXAGGSA-N 284.381 0.109 0 40 CCAB CC(=O)N(C[C@H]1CCCN1C(=O)[C@H](C)N)C(C)C 79417687 HRZIFLIJPNZBET-CMPLNLGQSA-N 255.362 0.582 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C1(CN)CN 218083290 BITOPZIZDMDYRD-OLZOCXBDSA-N 298.408 0.500 0 40 CCAB NC(=O)NC(=O)[C@H](c1ccccc1)N1CCC(O)CC1 33040084 FHWXOUVWUJWMHW-LBPRGKRZSA-N 277.324 0.379 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1CCCn2nccc21 36619558 BKVZISWCJVLCRZ-UHFFFAOYSA-N 281.341 0.524 0 40 CCAB CCOC(=O)[C@H](CN)[C@@](C)(CC)N1CCOCC1 72210443 RDXLJGOSDRQMHO-WCQYABFASA-N 258.362 0.625 0 40 CCAB CC(=O)N1CCN(c2ccc(C(=O)O)c(C)n2)CC1 72224771 CHWYYASNGFNKPL-UHFFFAOYSA-N 263.297 0.757 0 40 CCAB CC(C)C[C@H](C)OC(=O)c1cn(CC(=O)N(C)C)nn1 78442391 UIJZERPHRVESAH-JTQLQIEISA-N 282.344 0.958 0 40 CCAB NCC1CCN(S(=O)(=O)c2ccccn2)CC1 79440622 IRLBBZSTRFWTBI-UHFFFAOYSA-N 255.343 0.441 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3ccc(O)cc3)[C@@H]2C1 40167031 PSUINRWRKASREM-NXEZZACHSA-N 284.362 0.252 0 40 CCAB O=C(NC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1 75171926 GDGOZKNDIQJHNK-NSHDSACASA-N 275.264 0.463 0 40 CCAB CC[C@@H]1COCCN1C(=O)N=c1ccn(CCCOC)[nH]1 331253490 RODMEYHDSGCRGQ-GFCCVEGCSA-N 296.371 0.984 0 40 CCAB CN([N+](=O)[O-])S(=O)(=O)c1cccc(C(=O)O)c1 143519400 NEJNJIQWRBIYJY-UHFFFAOYSA-N 260.227 0.197 0 40 CCAB Cc1cc(C)nc(NCCC(=O)Nc2nc[nH]n2)n1 95479083 YTEMWKVOIUVPRK-UHFFFAOYSA-N 261.289 0.652 0 40 CCAB CCc1ncc(S(=O)(=O)N2C[C@@H](O)[C@H](OC)C2)s1 332691219 VOGMEKRCYPPYJT-HTQZYQBOSA-N 292.382 0.086 0 40 CCAB COc1cc(N2CCN(c3ncccn3)CC2)ncn1 178798665 PEEZBAILGSFZFX-UHFFFAOYSA-N 272.312 0.602 0 40 CCAB CC(C)(C)OC(=O)N1CC2(C1)CC(N)(C(N)=O)C2 95644160 YFEYTHCKCCAWNU-UHFFFAOYSA-N 255.318 0.200 0 40 CCAB CCN1CCc2nc(N3CCOCC3)nc(N(C)C)c2C1 96254020 WZUWREGHVWOGBT-UHFFFAOYSA-N 291.399 0.757 0 40 CCAB CCn1ccc(CNCCCN2CCOCC2)n1 256050881 GWBRQPGLDSMISL-UHFFFAOYSA-N 252.362 0.715 0 40 CCAB NC[C@@]1(O)CCCN(c2ccnc3cccnc23)C1 257335632 YLDBHJPKPIMNGF-AWEZNQCLSA-N 258.325 0.920 0 40 CCAB CN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@H]1O 250220865 HMCBKQZSQXAHGE-NWDGAFQWSA-N 273.329 0.415 0 40 CCAB NC(=O)CCN1CC[C@H](Cc2ccccc2)[C@@H](O)C1 585278666 QFFRQZAEIPHKDI-KGLIPLIRSA-N 262.353 0.787 0 40 CCAB CO[C@]1(COc2cccc(F)c2)CCN(CC(N)=O)C1 585274967 SHKQZGCDOKXGLZ-CQSZACIVSA-N 282.315 0.781 0 40 CCAB CN(C(=O)c1ccc(F)c(F)c1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O 585280142 BEWHXOUXQFWLJP-FXAINCCUSA-N 298.289 0.662 0 40 CCAB CON(C)C(=O)[C@H]1CCCN(C(=O)NC(C)C)C1 47048218 ORNWZPBWHNYSPJ-JTQLQIEISA-N 257.334 0.836 0 40 CCAB CNC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1 48273100 IPYKAISZRVOOPZ-VIFPVBQESA-N 253.302 0.874 0 40 CCAB CN(C)CCNC(=O)c1ccccc1NS(C)(=O)=O 13676292 JEOGIEBFKKEZCR-UHFFFAOYSA-N 285.369 0.350 0 40 CCAB CCN1C[C@@H](C(=O)N2CCCC[C@@H]2CN(C)C)CC1=O 19526927 NCYMMHGXYRIUGH-QWHCGFSZSA-N 281.400 0.798 0 40 CCAB COc1cccc([C@@H]2NC(=S)NC(C)=C2C(N)=O)c1 71796 HNCMMOGMYJYZOK-NSHDSACASA-N 277.349 0.973 0 40 CCAB CCn1nccc1C(=O)N1CC(C(=O)N(C)C)C1 19745206 RTPSAEZDAOYTPF-UHFFFAOYSA-N 250.302 0.063 0 40 CCAB CCNC(=O)CSc1nc(=O)[nH]c(C)c1C(C)=O 10914824 IMBWWMPUJOFDLJ-UHFFFAOYSA-N 269.326 0.509 0 40 CCAB C[C@H](O)C(=O)N[C@H](Cc1cccc(F)c1)C(=O)O 2060997774 WJGCSFKIWCRAPI-OIBJUYFYSA-N 255.245 0.318 0 40 CCAB CC(=O)N1C[C@@H](C(=O)Nc2cnccn2)C[C@H]2OCC[C@H]21 2055746526 SRODXKZOLWTCOM-QJPTWQEYSA-N 290.323 0.441 0 40 CCAB Cc1cccc(C)c1OC[C@H](O)CN1C(=O)N[C@@H](C)C1=O 40490198 IXKRRFADNZQVTC-NWDGAFQWSA-N 292.335 0.983 0 40 CCAB COc1cc([C@@H]2CNC(=O)[C@H]2C(=O)O)cc(OC)c1OC 40449424 YJBQRZSWQQWJKN-KWQFWETISA-N 295.291 0.627 0 40 CCAB O=C(N[C@@H](CO)C(=O)O)c1cccc(OC(F)F)c1 20307041 HBFUBZPMRAXNAD-QMMMGPOBSA-N 275.207 0.463 0 40 CCAB CCCC(C)(C)NC(=O)Cn1ccc(=O)[nH]c1=O 50808774 FHDTWLDTPRPISZ-UHFFFAOYSA-N 253.302 0.232 0 40 CCAB O=C(O)C1=C[C@@H](c2cc(F)ccc2F)n2nnnc2N1 101675264 GTOTZAMEXWFAJX-VIFPVBQESA-N 279.206 0.935 0 40 CCAB NC(=O)CN1CCCN(c2cnc3ccccc3n2)CC1 71817080 RLHFGQNUJXKZDL-UHFFFAOYSA-N 285.351 0.627 0 40 CCAB CC(=O)c1ccc(N[C@@H]2C[C@H](O)[C@H](O)CO2)cc1 4478336 SQBWBPBOWMPMLI-XQQFMLRXSA-N 251.282 0.769 0 40 CCAB Cn1c(=O)ccn(CC(=O)N2CCCc3ccccc32)c1=O 33145064 GWFXWSPTAUGQDE-UHFFFAOYSA-N 299.330 0.526 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1cc(F)ccc1-n1cnnn1 12391263 VFTMXDVQFSCGOR-JTQLQIEISA-N 291.286 0.710 0 40 CCAB O=C(O)CN(C(=O)[C@H]1COCCO1)c1ccccc1 37584624 PEPBPWXLFJESDJ-LLVKDONJSA-N 265.265 0.520 0 40 CCAB Cc1cc(C(=O)NC[C@H](C(C)C)N2CCN(C)CC2)on1 42579774 WCCWWQRWRXXYLM-CYBMUJFWSA-N 294.399 0.985 0 40 CCAB COC(=O)c1nc2c([nH]c1=O)CC(C)(C)CC2=O 22126518 ORBHZGAMAQCUIH-UHFFFAOYSA-N 250.254 0.712 0 40 CCAB Cc1c[nH]c(CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c(C)c1=O 72172489 BIKHFTDLDORSLU-NEBZKDRISA-N 292.379 0.555 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CS(=O)(=O)c1nccn1C 47943365 ACDXAONUQONMRO-QWRGUYRKSA-N 299.396 0.889 0 40 CCAB Cc1nc2c(N3C[C@H](C)O[C@@H](C)C3)nc(N)nc2n1C 57279244 NAKZIXAPKNANHB-YUMQZZPRSA-N 276.344 0.868 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1F 10030146 IPBHBZBXVJDCHI-UHFFFAOYSA-N 292.307 0.674 0 40 CCAB O=C(NCCN1CCNCC1)OCc1ccccc1 22462298 OKRYYGAWFUIEFP-UHFFFAOYSA-N 263.341 0.818 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@@H]2CCCO2)c(=O)[nH]1 28090009 WHUWTJSOMYPNTB-NSHDSACASA-N 250.298 0.787 0 40 CCAB CCOC(=O)CNC(=O)[C@H]1COc2ccccc2O1 2269903 JKSQZWGUPHQXOM-LLVKDONJSA-N 265.265 0.506 0 40 CCAB Cc1cc(NC(=O)NC2CCN(CC(N)=O)CC2)no1 48265625 HLGKTOOHRLXZBW-UHFFFAOYSA-N 281.316 0.054 0 40 CCAB CC[C@@H](CO)NCc1ccc2c(c1)n(C)c(=O)n2C 2350459 XPUICAPUNALBPC-NSHDSACASA-N 263.341 0.738 0 40 CCAB C[C@H](N)[C@@H]1CCCCN1C(=O)CN1CCCC1=O 63192608 FFENJFJYFRPEJN-QWRGUYRKSA-N 253.346 0.337 0 40 CCAB O=C1CC[C@@H](N2C(=O)c3cccc(Cl)c3C2=O)C(=O)N1 3981216 YGLODKQDJYXCIJ-MRVPVSSYSA-N 292.678 0.741 0 40 CCAB C[C@H](NC(=O)c1ccc[nH]c1=O)C(=O)N1CCCC1 83888675 XIGQTFPAPUQSCY-VIFPVBQESA-N 263.297 0.116 0 40 CCAB Cc1nn(C)c(C)c1CNC(=O)C(=O)Nc1ccncc1 13690701 RTFCLDWCUOCBLY-UHFFFAOYSA-N 287.323 0.687 0 40 CCAB C[C@H](CNC(=O)N1CCN(c2cnccn2)CC1)N(C)C 65439773 JLCDRLRAVXIVQJ-GFCCVEGCSA-N 292.387 0.258 0 40 CCAB CCOC(=O)c1cn[nH]c1NC(=O)[C@H]1[C@H](C(=O)O)C1(C)C 71279602 HNAVBDHTSDKGNH-HTQZYQBOSA-N 295.295 0.882 0 40 CCAB NCCN[C@H](CC(=O)Nc1cccc(Cl)c1)C(=O)O 65090322 DWCXRLZSIZUCBC-SNVBAGLBSA-N 285.731 0.670 0 40 CCAB NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 7304811 MMODXRRMRQGNIH-LLVKDONJSA-N 286.328 0.854 0 40 CCAB O=C(O)CS(=O)(=O)c1nncn1-c1ccccc1 15922036 IIHXWKMUAMDUNO-UHFFFAOYSA-N 267.266 0.126 0 40 CCAB Cc1nc(S(=O)(=O)N2C[C@H](C)N[C@H](C)C2)cn1C 70076847 VCYLOXRYMPGBPJ-DTORHVGOSA-N 272.374 0.099 0 40 CCAB CC(C)CCC(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 96494117 RYAVBBOAWHMLDW-NSHDSACASA-N 276.402 0.915 0 40 CCAB CCN(CC(=O)NC(C)C)c1nccn(C)c1=O 96447412 FNNJEKOMYVYNED-UHFFFAOYSA-N 252.318 0.131 0 40 CCAB CC[C@H](NC(=O)c1ccc[nH]1)C(=O)N1CCOCC1 84274144 OLIGKYDOJZFOOU-JTQLQIEISA-N 265.313 0.382 0 40 CCAB CC(C)(CO)NCc1cnc(N2CCOCC2)nc1 62717746 CFKSNOMRZUVBKF-UHFFFAOYSA-N 266.345 0.174 0 40 CCAB CC(C)n1cc(NC(=O)C(=O)NC[C@@H]2CCCO2)cn1 75105745 KODORMSEXBFRJF-NSHDSACASA-N 280.328 0.698 0 40 CCAB Cc1cc(=O)[nH]c([C@H]2CCCCN2S(C)(=O)=O)n1 72381683 IAZDTUKAPKILJM-SECBINFHSA-N 271.342 0.565 0 40 CCAB CNC(=O)c1cccc([C@@H]2CCCN2C(=O)CN)n1 72364464 QPRACHVVVYDFMW-NSHDSACASA-N 262.313 0.063 0 40 CCAB NC(=O)[C@H]1CCCN(c2cnc(C3CCNCC3)cn2)C1 72365026 LMXDRFVCXXCWSB-LBPRGKRZSA-N 289.383 0.645 0 40 CCAB CNS(=O)(=O)c1cc(CCC(=O)O)ccc1OC 32120291 JNCFEKMKDJAISG-UHFFFAOYSA-N 273.310 0.621 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N[C@H]1C 71255558 XVOQMOGMRVWPRN-JXUBOQSCSA-N 271.313 0.294 0 40 CCAB CCOC(=O)N1CCN(c2cc(=O)n(C)cn2)CC1 496375657 PCWCDABHCFHNFN-UHFFFAOYSA-N 266.301 0.059 0 40 CCAB COC[C@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218492025 XGVRTCXARCJYJY-AVGNSLFASA-N 287.356 0.928 0 40 CCAB COc1nc(C)cc(C(=O)NC[C@H]2CCCO2)n1 72240435 ZEFWJBPIOIBVHT-SECBINFHSA-N 251.286 0.702 0 40 CCAB O=C1C[C@H](COC(=O)c2n[nH]c3c2CCCCC3)CN1 195579070 RPVKTUZOMMHUEQ-VIFPVBQESA-N 277.324 0.972 0 40 CCAB CS(=O)(=O)c1ccc([C@@H]2NC3(CCC3)NC2=O)cc1 90661459 BDJDUCAFAPCVQV-NSHDSACASA-N 280.349 0.731 0 40 CCAB O=C1NC(=O)C(C[C@@H]2CCCN3CCCC[C@H]23)C(=O)N1 247722751 BWZHSNHPRZBXPZ-GXSJLCMTSA-N 279.340 0.623 0 40 CCAB Cc1nccc([C@H]2CN(C(=O)c3nccn3C)CCO2)n1 257308467 TWVAGYOQGCORCI-GFCCVEGCSA-N 287.323 0.732 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2ccnc(NC(C)=O)c2)[C@H]1O 257341577 ZKYBJLFLRPVSTA-NQBHXWOUSA-N 293.323 0.308 0 40 CCAB CCOC(=O)CN1[C@@H]2CC(=O)C[C@H]1C[C@H](C(=O)OCC)C2 263584063 JCXUVTNCQZYKOG-ZSBIGDGJSA-N 297.351 0.925 0 40 CCAB CS(=O)(=O)NC(=O)[C@H]1COc2ccc(Cl)cc2C1 42279327 ZTUDYWRGDGYYCV-MRVPVSSYSA-N 289.740 0.967 0 40 CCAB CCn1cncc1CN1C[C@H](CC(=O)NC)[C@@H](OC)C1 585276087 LTHKEFLZVKYBNX-AAEUAGOBSA-N 280.372 0.486 0 40 CCAB CC(C)c1nn(C)c(N2CCOCC2)c1CNC[C@@H](C)O 58432625 CANQBAZIJMXHNR-GFCCVEGCSA-N 296.415 0.851 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1coc(NC(=O)C2CC2)n1 70638736 UKLLESIRFSVBMT-VIFPVBQESA-N 279.296 0.932 0 40 CCAB CCCn1c(S(=O)(=O)CCCCOC)n[nH]c1=O 71913643 GGVBAKGHHHJSSG-UHFFFAOYSA-N 277.346 0.182 0 40 CCAB CCc1cccc(C)c1NC(=O)C[C@H](NCCO)C(=O)O 5258167 FBZBMWVVMQEBCR-LBPRGKRZSA-N 294.351 0.921 0 40 CCAB CN1C(=O)NC2(CCN(C(=O)c3cccs3)CC2)C1=O 16915602 VMEYPOCQIJDBAA-UHFFFAOYSA-N 293.348 0.905 0 40 CCAB Cc1cc(NC(=O)Cn2nnc3ccccc3c2=O)no1 1328185 WHOKMLGXDWTFSX-UHFFFAOYSA-N 285.263 0.727 0 40 CCAB CCOC(=O)[C@H]1CS[C@H](c2c(CO)cnc(C)c2O)N1 13214962 LHRDSMYOJHQUCW-BXKDBHETSA-N 298.364 0.855 0 40 CCAB C[C@H]1CN(S(=O)(=O)NCCc2ccccn2)C[C@@H](C)O1 40487979 HPXIZPHNBDUAAF-TXEJJXNPSA-N 299.396 0.568 0 40 CCAB NC1(CC(=O)N2CCC[C@@H](N3CCCC3=O)C2)CCC1 195543438 DQDWRLDJVFAEGT-GFCCVEGCSA-N 279.384 0.871 0 40 CCAB CN1CCOC[C@@]2(C1)CN(C(=O)C1(F)CCC1)CCO2 1565545371 GUCCVHUAPZFVHE-CYBMUJFWSA-N 286.347 0.438 0 40 CCAB O=C(c1ccoc1)N1CCC(N2C(=O)COCC2=O)CC1 575619468 MHPLHVNDXJNNDN-UHFFFAOYSA-N 292.291 0.270 0 40 CCAB Cn1cccc1-c1noc(CNC(=O)c2ccnn2C)n1 225767586 SYWSYMBWZXANBJ-UHFFFAOYSA-N 286.295 0.739 0 40 CCAB COc1cccc(COC[C@@H](O)CN2CCOCC2)c1 40459201 QMYVHAPTYDCAQC-AWEZNQCLSA-N 281.352 0.905 0 40 CCAB COc1ccc(NC(=O)C[C@H]2NCCNC2=O)cc1 119778 WXLGTYMNLIKNCZ-LLVKDONJSA-N 263.297 0.112 0 40 CCAB O=C1OCCN1CCn1cnc2ccccc2c1=O 31681626 QCWMXJNVELEEEF-UHFFFAOYSA-N 259.265 0.849 0 40 CCAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)n(C)n1 40512297 FANACXKQASVXGP-SNVBAGLBSA-N 264.329 0.924 0 40 CCAB CCOC(=O)Cn1c(=O)c2ccccc2n(CC)c1=O 48143 AEMVBHMECZMXQQ-UHFFFAOYSA-N 276.292 0.746 0 40 CCAB CCOC(=O)CSc1nc2ccc(OC)cc2[n+]([O-])n1 162444 FKOVNNWVWXLZCX-UHFFFAOYSA-N 295.320 0.927 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H]2CCNC2)cc1C 52093375 HEOTWOWFUUIXNQ-SNVBAGLBSA-N 270.354 0.644 0 40 CCAB CNS(=O)(=O)[C@H]1CCN(Cc2cccc3c2OCO3)C1 92067837 DVUYFQBFYZSAGO-NSHDSACASA-N 298.364 0.539 0 40 CCAB CC(=O)NCCS[C@@H](NC(=O)c1ccccc1)C(=O)O 1569069 NRMSPNBZKGARDW-GFCCVEGCSA-N 296.348 0.696 0 40 CCAB CC12OC3(C)C4C(=O)OC1C1(C)OC4(C)C3C(=O)OC21 1725688 OUSIIGCGPFUYRM-UHFFFAOYSA-N 280.276 0.178 0 40 CCAB COc1ccc(C(=O)Nc2c(N)ncnc2N)cc1 1749415 QZHKQMLVWQWPCG-UHFFFAOYSA-N 259.269 0.902 0 40 CCAB NC(=O)c1ccc(COC(=O)[C@H]2CCS(=O)(=O)C2)cc1 32837679 VOHJGDCGGCTFRM-NSHDSACASA-N 297.332 0.263 0 40 CCAB CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1 6594433 XROVJBOIJONGPI-MRVPVSSYSA-N 274.317 0.629 0 40 CCAB CC[C@@H](CO)NC(=O)c1c(O)nc2scc(C)n2c1=O 10166680 AVRLHMRMFMJEPS-ZETCQYMHSA-N 297.336 0.271 0 40 CCAB Cn1c(CN[C@H]2CCS(=O)(=O)C2)nc2ccccc21 37395679 FPGFUMSTWIGRAQ-JTQLQIEISA-N 279.365 0.850 0 40 CCAB O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1 37433905 DGGRQHJGFNIOFZ-UHFFFAOYSA-N 260.249 0.733 0 40 CCAB C[C@@H](C(=O)O)N(C)C(=O)c1ccc2c(c1)OCO2 54050848 BSFBHKJWQMACKI-ZETCQYMHSA-N 251.238 0.960 0 40 CCAB Nc1ncc(Br)cc1S(N)(=O)=O 50649832 IJYXGZXSYHBIBW-UHFFFAOYSA-N 252.093 0.074 0 40 CCAB O=C(O)c1cn(CCS(=O)(=O)Cc2ccccc2)nn1 35319856 CZEKDWKZUBIPJZ-UHFFFAOYSA-N 295.320 0.591 0 40 CCAB O=c1[nH]c2n[nH]c(=O)n2c2c(-c3ccccc3)c[nH]c12 57352355 SBZQGZIQOXMIOG-UHFFFAOYSA-N 267.248 0.859 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)cc1 62119881 GMVCPNILTBJORS-SECBINFHSA-N 285.321 0.790 0 40 CCAB COc1ccc([C@@H](C)NC(=O)Cn2cnnn2)cc1F 12733768 JOMSGUXZMKHGJW-MRVPVSSYSA-N 279.275 0.698 0 40 CCAB Cc1cc(C)n2nc(S[C@@H](C)C(N)=O)nc2n1 3467102 JBRPYSGHMLYSCA-ZETCQYMHSA-N 251.315 0.707 0 40 CCAB COCCn1c(SCC(=O)NC(N)=O)nc(C)c1C 48411575 YTTWCENDHVESBN-UHFFFAOYSA-N 286.357 0.433 0 40 CCAB Cn1c(=O)c2c(c3ccccc31)O[C@](C)(CO)[C@@H](O)C2 4038093 UTACRIJPENVRBM-SWLSCSKDSA-N 275.304 0.585 0 40 CCAB biogenic CCOCCN1CCN(CC(=O)N(C)C(C)C)CC1 69631653 WLTKIIZKEFDVJQ-UHFFFAOYSA-N 271.405 0.507 0 40 CCAB CCOCCN1CCN(CC(=O)Nc2ccncc2)CC1 69744584 SMHOBWYPBHTUEO-UHFFFAOYSA-N 292.383 0.674 0 40 CCAB CC(=O)NC[C@@H]1CCCN(C(=O)c2ccn(C)c(=O)c2)C1 65553369 FZZHGJZUTMRIEN-LBPRGKRZSA-N 291.351 0.374 0 40 CCAB CCc1ccc(-n2nc(CO)c(C(=O)NC)n2)cc1 8613727 FUYDWVKXVUWHOB-UHFFFAOYSA-N 260.297 0.682 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2ncccn2n1 8877187 ZWIDRWZXEPTKDW-SSDOTTSWSA-N 294.340 0.451 0 40 CCAB COCCNC(=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 97134140 VGWODSLJWXRWLP-LBPRGKRZSA-N 298.364 0.212 0 40 CCAB CC(C)(C)NC(=O)CCN1CC[C@H](CN2CCOCC2)C1 78876613 JBBSKRLKXKTRKB-AWEZNQCLSA-N 297.443 0.945 0 40 CCAB C[C@H](Cn1cncn1)NCc1ccnc(N(C)C)n1 95462207 KDIYHZWVEZQNDJ-SNVBAGLBSA-N 261.333 0.312 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCN(c2cccc(F)n2)C1 95407764 JYALZGHKOUJALO-SNVBAGLBSA-N 287.360 0.986 0 40 CCAB C[C@@H](NS(=O)(=O)c1c(F)cccc1F)C(=O)O 37406104 DFZCBCHFKIKESI-RXMQYKEDSA-N 265.237 0.716 0 40 CCAB O=C(O)c1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1 32501053 LTIKJTYCQUTXSZ-SNVBAGLBSA-N 255.295 0.984 0 40 CCAB CCN1C(=O)N(CC)C2(CC(C(=O)OC)C2)C1=O 217724292 KMUMLSKOKKVNPP-UHFFFAOYSA-N 254.286 0.612 0 40 CCAB COc1ccc(CN2CCN(CCO)CC2)cc1F 42975719 NTYUVWYQMPLEMA-UHFFFAOYSA-N 268.332 0.944 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(CC(=O)Nc2nccs2)C1 72392226 YRJOUWROJPRVET-ZDUSSCGKSA-N 296.396 0.930 0 40 CCAB O=C(Cn1cnnn1)NCc1ccc2c(c1)CCC2 60575653 AJZCUSCKJSCGIS-UHFFFAOYSA-N 257.297 0.478 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)O)ccc1N(C)C 36720839 AZFKWZDAAMXBBD-UHFFFAOYSA-N 258.299 0.359 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1 32611716 WZNQQTMPNNAXJT-ZDUSSCGKSA-N 296.392 0.769 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(CN)CO 218379954 PYTQDOJNELBUHW-MELADBBJSA-N 283.393 0.833 0 40 CCAB Cc1nc2c(c(=O)[nH]1)CCN(Cc1cn(C)nc1C)C2 72373677 XHKWZGKNQZIVKQ-UHFFFAOYSA-N 273.340 0.679 0 40 CCAB Cc1c(C(=O)N[C@@H]2CCCCNC2=O)cnn1C 40521820 PROSYEQHKBVYDE-SNVBAGLBSA-N 250.302 0.127 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(C[C@@H]3CCOC3)C2)C1 96070899 LYDYBYAWKUZYEK-LBPRGKRZSA-N 288.413 0.380 0 40 CCAB CCN1CCC[C@@H](n2nccc(C(=O)O)c2=O)C1 95097644 CBNAJVYYOVTXBB-SECBINFHSA-N 251.286 0.598 0 40 CCAB CN(C)C(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1 96206728 ZQSGHFLQWSYORF-ZMLRMANQSA-N 294.330 0.688 0 40 CCAB CCS(=O)(=O)[C@]1(C(=O)O)C[C@@H](C(=O)O)C[C@H]1C 242688509 VQXHGFXBVMBJQS-MATHAZKKSA-N 264.299 0.375 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2cccc3ncccc23)C[C@H]1O 257294222 QTCGHJULUQYYFX-HUUCEWRRSA-N 285.347 0.982 0 40 CCAB CC(C)NC(=O)N1CCN(C[C@@H](O)C2CC2)CC1 85466811 QYPROOWJUWLKFL-GFCCVEGCSA-N 255.362 0.493 0 40 CCAB O=C1CN(C(=O)c2cncc(O)c2)CN1CC1CC1 279100122 COZOFSQPRCBUAN-UHFFFAOYSA-N 261.281 0.439 0 40 CCAB COc1ncccc1CN1Cc2ncn(C)c2C[C@H]1CO 585094700 IMYMDGFOZKSGEU-LBPRGKRZSA-N 288.351 0.743 0 40 CCAB OC[C@H]1CN(CC2CC2)C2(C1)CN(c1ncc(F)cn1)C2 585093804 GTKBMRGZJMZKLD-GFCCVEGCSA-N 292.358 0.899 0 40 CCAB CCOC(=O)NCCC(=O)N1CCO[C@H]2CCC[C@@H]21 53384476 VWHSZYIVAJPOJX-QWRGUYRKSA-N 270.329 0.903 0 40 CCAB CN(C)CC(=O)N1CCN(c2cnc3ccccc3n2)CC1 54057467 WEARZGRIUZRJRU-UHFFFAOYSA-N 299.378 0.840 0 40 CCAB Nn1c(S)nnc1Cc1ccc2c(c1)OCCO2 9286976 ZHEPPZHOLYFORQ-UHFFFAOYSA-N 264.310 0.643 0 40 CCAB O=C(c1cc(N2CCOCC2)ncn1)N1CCCC1 244419894 YSYMPROTTZLYLF-UHFFFAOYSA-N 262.313 0.549 0 40 CCAB COC(=O)C1=CCOc2c1c(C(=O)OC)nn2C 5567629 DOWSCKJNWQLNTO-UHFFFAOYSA-N 252.226 0.156 0 40 CCAB CNC(=S)Nc1cccc(NC(=S)NC)n1 5798175 JGALLZDDWIIFJZ-UHFFFAOYSA-N 255.372 0.914 0 40 CCAB CCOC(=O)[C@@](NCCOC)(NC(C)=O)C(F)(F)F 19708019 VVRDOEMRNPNCKJ-SECBINFHSA-N 286.250 0.180 0 40 CCAB Cc1cc(NC(=O)CCN2CCN(C)CC2)no1 19848459 AFPYSRQAKCHWKH-UHFFFAOYSA-N 252.318 0.559 0 40 CCAB COc1ccc(CCNC(=O)[C@H]2C[C@@H](O)CN2)cc1OC 20433911 MPWAULFJVFYTEV-VXGBXAGGSA-N 294.351 0.085 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)N[C@H]1CCSC1=O 585149548 GIMIXMVUEMNQOY-VGMNWLOBSA-N 284.381 0.543 0 40 CCAB CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)c1cccnc1 238855791 JXYLMYCEDDQRFU-GFCCVEGCSA-N 295.368 0.676 0 40 CCAB COCCNC(=O)[C@]1(Nc2cccc(F)c2)CCNC1 2055747092 GXMKSMCPSWHYKT-AWEZNQCLSA-N 281.331 0.732 0 40 CCAB COCCN1C[C@@H](C(=O)NCCc2ccccc2)CC1=O 32796696 MUZCIRAPVUXHGW-AWEZNQCLSA-N 290.363 0.840 0 40 CCAB O=C1C[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 4126748 ZSRXAQYHCCCOLS-GXSJLCMTSA-N 251.307 0.837 0 40 CCAB O=C(OC[C@@H]1CO1)[C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1CO1 4975789 XFUOBHWPTSIEOV-BJDJZHNGSA-N 284.308 0.677 0 40 CCAB CONC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 69461279 RMJGUIJQTMMFSP-LLVKDONJSA-N 278.308 0.721 0 40 CCAB Cc1nc2ncnn2c(N)c1I 87493655 MGFPFOKNUGSCDY-UHFFFAOYSA-N 275.053 0.620 0 40 CCAB CN(C)C(=O)CCCS(=O)(=O)c1nnc2ccccn12 44948169 FCMDKXXRKDQVQZ-UHFFFAOYSA-N 296.352 0.371 0 40 CCAB CC[C@H](C)NC(=O)CCNC[C@H]1CNc2ccnn2C1 58326314 JYEHFJICKHPKDG-RYUDHWBXSA-N 279.388 0.819 0 40 CCAB C[C@H](Sc1nc2sccc2c(=O)[nH]1)C(N)=O 8456746 AWJUDKHFPUOKFI-BYPYZUCNSA-N 255.324 0.951 0 40 CCAB CC(=O)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 12922245 AMOLANFJJOVUKH-UHFFFAOYSA-N 287.275 0.378 0 40 CCAB C[C@]1(C(=O)O)CCN(C(=O)CCn2ccccc2=O)C1 62913621 GTHYELJMCJPQJC-AWEZNQCLSA-N 278.308 0.562 0 40 CCAB CC[C@H](C(=O)NCC(=O)c1ccco1)N1CCCC1=O 97107433 VVYYYDNJBKCEPW-SNVBAGLBSA-N 278.308 0.980 0 40 CCAB CC[C@H](C)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 4064376 XTVCCEKQOMHQJX-XGJGVMOOSA-N 251.282 0.652 0 40 CCAB biogenic O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 4038394 IWIANZLCJVYEFX-RYUDHWBXSA-N 262.309 0.551 0 40 CCAB endogenous,in-man Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)[nH]n1 15679296 OVZLLJQCEVVFCS-UHFFFAOYSA-N 272.312 0.471 0 40 CCAB COc1cccc(C(N)=O)c1OCC(=O)NC(C)C 8274634 DZPIYOOQQAFXJY-UHFFFAOYSA-N 266.297 0.698 0 40 CCAB Cc1cc(OCC(=O)NC[C@H]2CCCO2)nnc1C 70036826 NXLSZDYIDGQUBW-LLVKDONJSA-N 265.313 0.767 0 40 CCAB CCc1nnc(NC(=O)NCc2cn[nH]n2)s1 97227423 GEWNZWIVTPRDRG-UHFFFAOYSA-N 253.291 0.540 0 40 CCAB COCc1cccc(S(=O)(=O)N2CCNCC2)c1 178888937 YVHHGLXXPXSIRT-UHFFFAOYSA-N 270.354 0.427 0 40 CCAB O=C(NC[C@H](O)CN1CCOCC1)Nc1ccc(F)cc1 95349395 KOZMKQKJGRAUBF-ZDUSSCGKSA-N 297.330 0.640 0 40 CCAB Cc1cc([C@@H]2CCCN2C(=O)C[C@@H]2NC(=O)NC2=O)on1 97915052 LEWOCWFINPYGMT-IUCAKERBSA-N 292.295 0.245 0 40 CCAB Cc1cc([C@H]2CCCN2C(=O)C[C@H]2NC(=O)NC2=O)on1 97915051 LEWOCWFINPYGMT-RKDXNWHRSA-N 292.295 0.245 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CC(c2nc3ccccc3[nH]2)C1 79094782 BWXJKBYJBKSJSY-MRVPVSSYSA-N 287.323 0.546 0 40 CCAB CCN1CCC(CCNC(=O)NCc2ncnn2C)CC1 74714436 BECATZGMFIGGMC-UHFFFAOYSA-N 294.403 0.736 0 40 CCAB O=C1CC[C@@H](NC(=O)[C@@H]2COc3ccccc3C2)C(=O)N1 89753271 ABVAWTZOPFQHAB-WDEREUQCSA-N 288.303 0.159 0 40 CCAB Cn1cccc1C(=O)N1CC(=O)N[C@@H]2CCCC[C@H]21 89756714 DCFXUYUYGYJVKV-GHMZBOCLSA-N 261.325 0.908 0 40 CCAB COC(=O)CNC(=O)CCn1cc(Br)cn1 32611158 CBNFHNJZNJMBNT-UHFFFAOYSA-N 290.117 0.325 0 40 CCAB COCCNC(=O)c1[nH]c(C)c(C(=O)OC)c1C 9114073 FUONDUQCPIESSZ-UHFFFAOYSA-N 254.286 0.794 0 40 CCAB COCC(=O)NCc1cccc(CN2CCOCC2)c1 48795662 RSQNLGXCJAMYSK-UHFFFAOYSA-N 278.352 0.781 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2CCSCC2)n(C)n1 40757552 VNPWCGRDYNIEAZ-UHFFFAOYSA-N 282.369 0.034 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)NN1CCOCC1 225746334 FZGXONSIECFBAS-USZNOCQGSA-N 280.324 0.263 0 40 CCAB C[C@@]12CC[C@H]3[C@@](N4CCOCC4)(CO[C@]31C)C2=O 226539387 RHQKAXSYPKRZNG-CABNGKKXSA-N 251.326 0.845 0 40 CCAB C[C@H]1C[C@@H](NS(N)(=O)=O)CCN1Cc1ccccc1 80275883 UDNYGHPUBAXJLE-AAEUAGOBSA-N 283.397 0.833 0 40 CCAB CN(C)CCN(Cc1ccccn1)c1ccc2nnnn2n1 96483071 OZOYTWKTAAWMPU-UHFFFAOYSA-N 298.354 0.483 0 40 CCAB Cn1cnc(S(=O)(=O)NCC[C@H](O)c2ccccc2)c1 96025835 UHUZAUZOWJFSLX-LBPRGKRZSA-N 295.364 0.822 0 40 CCAB CN(C)S(=O)(=O)Cc1c(Br)cnn1C 96524430 CZULXHFVEHBLSD-UHFFFAOYSA-N 282.163 0.574 0 40 CCAB O=C(O)CCc1nnc2ccc(N3CCSCC3)nn12 95095485 DQBSHKIIUDWNGI-UHFFFAOYSA-N 293.352 0.695 0 40 CCAB CS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(Cl)cc1 96525050 OYQQYSNPMDGZQA-NXEZZACHSA-N 263.746 0.745 0 40 CCAB CN(C)c1ncccc1CNC(=O)CCn1cncn1 43056706 LHBDRYNKZQFULY-UHFFFAOYSA-N 274.328 0.446 0 40 CCAB CCS(=O)(=O)N1CCN2C[C@@H](OCC3CC3)C[C@H]2C1 253490146 HPVBSMKDWJQRSM-STQMWFEESA-N 288.413 0.521 0 40 CCAB CN1c2ccc(NS(C)(=O)=O)cc2N(C)S1(=O)=O 390831959 WFWCGESTJHKOOV-UHFFFAOYSA-N 291.354 0.189 0 40 CCAB COc1nc(CNC(=O)c2cnoc2C)nc(N(C)C)n1 575604347 WTNKZQKBNQDARE-UHFFFAOYSA-N 292.299 0.173 0 40 CCAB CO[C@@]1(COc2cccc(F)c2)CCN(CC(N)=O)C1 585274966 SHKQZGCDOKXGLZ-AWEZNQCLSA-N 282.315 0.781 0 40 CCAB COC[C@H]1Cc2c(ncn2C)CN1C(=O)c1cc(C)no1 585094782 MOVHCRUXHCKFHJ-SNVBAGLBSA-N 290.323 0.930 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)NCc2ccco2)CC1 44889547 GQBPAQYOQFMWSP-UHFFFAOYSA-N 287.341 0.066 0 40 CCAB CC[C@@H](C)CN1CCN(CCS(C)(=O)=O)CC1 89934361 ULPKGOCVSUQGBH-GFCCVEGCSA-N 262.419 0.695 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(Cc3ncc[nH]3)C2)C1=O 95402402 BATMPSIVRXHSCF-ZDUSSCGKSA-N 277.328 0.314 0 40 CCAB CN(C)CC(=O)N1CCN(c2ccc(N)cc2F)CC1 1542984399 COHFJYUZKCKYCQ-UHFFFAOYSA-N 280.347 0.618 0 40 CCAB CCc1nc2n(n1)[C@@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2 17023175 JWHOVMXFTRWHSI-RKDXNWHRSA-N 293.327 0.019 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)c2ccco2)[C@@H]1O 643585460 MRAUPADANCULJT-IEBDPFPHSA-N 255.270 0.032 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ncnc3[nH]ccc23)CCO1 1888855812 OFLXLMITPFBZDS-LLVKDONJSA-N 287.323 0.442 0 40 CCAB Cn1ccnc(N2CCN(Cc3ccccc3)C(=O)C2)c1=O 1888866583 VLVXPNCXXHFJEI-UHFFFAOYSA-N 298.346 0.629 0 40 CCAB COc1ccc(CN[C@H]2CCS(=O)(=O)C2)c(OC)c1 19899700 HOFGZOPIJWCTCQ-NSHDSACASA-N 285.365 0.981 0 40 CCAB CN1C[C@]2(CCN(C(=O)c3ccccn3)C2)COCC1=O 2037984697 KUUXHBBOYCOCJE-HNNXBMFYSA-N 289.335 0.403 0 40 CCAB COc1ccc(NC(=O)C(=O)NCCN(C)C)cc1 4583562 ZUPWAYRRZACSJP-UHFFFAOYSA-N 265.313 0.312 0 40 CCAB CN(C)CCN1CCO[C@@H]2CCN(C(=O)C3CC3)CC[C@@H]21 2055746328 PCJHQPLOCQIORS-LSDHHAIUSA-N 295.427 0.650 0 40 CCAB O=C(NCc1cn(-c2cccnc2)nn1)c1ccccn1 575414319 BFZTZPKYMGSRKV-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB COC(=O)[C@@H]1CC[C@@H](N)CN1C(=O)OC(C)(C)C 71973327 VSYXYJDOKAFLDT-BDAKNGLRSA-N 258.318 0.886 0 40 CCAB COC(=O)CCCNC(=O)CN1C[C@@H](C)O[C@H](C)C1 40465993 LPTUMVHZDNDTDT-GHMZBOCLSA-N 272.345 0.165 0 40 CCAB Cc1cc(CS(=O)(=O)Cc2nnnn2C2CC2)no1 40106212 IUIIACFUFDKITC-UHFFFAOYSA-N 283.313 0.419 0 40 CCAB C[C@H]1CN(C(=O)c2cnc3ccccn3c2=O)C[C@H](C)O1 40488180 RIZRNIIXZJPNLQ-QWRGUYRKSA-N 287.319 0.944 0 40 CCAB O=C1CN(C(=O)c2ccn(-c3ccccc3)n2)CCN1 40514002 FEADYDZONHWSFX-UHFFFAOYSA-N 270.292 0.444 0 40 CCAB CCNS(=O)(=O)CCNC[C@@H]1C[C@H]2C=C[C@H]1C2 101543059 PNXURWNEUSEHIC-SRVKXCTJSA-N 258.387 0.728 0 40 CCAB CN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccsc1 46054355 AVCXULNLUJYQST-LBPRGKRZSA-N 295.408 0.965 0 40 CCAB NC(=O)Cn1nnc(-c2ccccc2NC(=O)C2CC2)n1 413969 RPYAKZPAUPZWCN-UHFFFAOYSA-N 286.295 0.174 0 40 CCAB CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O 1579351 CMSBRKBRYYDCFQ-MRVPVSSYSA-N 272.301 0.587 0 40 CCAB O=C([C@@H]1CC(=O)N(c2ccccc2)C1)N1CCOCC1 3601806 DBZMAKNIJBUOLD-GFCCVEGCSA-N 274.320 0.898 0 40 CCAB O=C(NCc1ccccn1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100134170 OPKJEKZXOQTIPV-YFKTTZPYSA-N 274.276 0.352 0 40 CCAB in-vitro CS(=O)(=O)NCC1(N2CCOCC2)CCCCC1 46704817 QRTHTIYPBJTXMD-UHFFFAOYSA-N 276.402 0.571 0 40 CCAB O=C(N[C@@H](C(=O)O)c1ccccc1)[C@@H]1COCCO1 37452471 CFDUXSWCWJMAPZ-WDEREUQCSA-N 265.265 0.344 0 40 CCAB CC(C)SCC(=O)N[C@@H]1CCS(=O)(=O)C1 23130706 HESODUJBIYZVSL-MRVPVSSYSA-N 251.373 0.431 0 40 CCAB CC(C)/C=C/CN1CC[C@@H](N2CCN(C)CC2)[C@H](O)C1 23359250 TYHFROUAXWIPBL-FZZYSBJUSA-N 281.444 0.881 0 40 CCAB CCCCn1c(=O)[nH]c(=O)c2cc(C(=O)O)cnc21 22152659 FLWWJCSMIINHPE-UHFFFAOYSA-N 263.253 0.583 0 40 CCAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O 3267920 DWCFVNOTHMYLBS-NSHDSACASA-N 269.322 0.848 0 40 CCAB in-vitro CC(=O)c1nn(-c2ccc(F)cc2F)c(=O)n(C)c1=O 1383282 RZSZYLKBQMPHKO-UHFFFAOYSA-N 281.218 0.412 0 40 CCAB Cc1nc2[nH]c(CSc3nnc(N)s3)cc(=O)n2n1 100071726 XJPFIMDMXKYFTG-UHFFFAOYSA-N 295.353 0.452 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)NCC(C)C)C[C@H]1O2 101858738 RZJPQAVQWLVBER-HBNTYKKESA-N 269.345 0.187 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccncc1 102909870 KDIZNALQBXQYHX-TXEJJXNPSA-N 285.303 0.971 0 40 CCAB CCOC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1 44891627 HOVSFQBUQXRFHC-UHFFFAOYSA-N 275.268 0.379 0 40 CCAB CN1N=C(C(=O)NCC[C@@H]2CCCO2)CCC1=O 58323338 AYLLBVQLRFBVMA-VIFPVBQESA-N 253.302 0.280 0 40 CCAB NC(=O)CCn1ncc2cn(-c3ccccc3)nc2c1=O 48354254 WJGYFUCNWYZIRF-UHFFFAOYSA-N 283.291 0.458 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1cccc(Cl)c1F 45744594 FTYBKCAZVINHFQ-UHFFFAOYSA-N 280.708 0.585 0 40 CCAB Cc1cc(NC[C@@H]2CN(C)CCO2)n2ncnc2n1 69779863 SPSCJJRYOBGOOY-SNVBAGLBSA-N 262.317 0.175 0 40 CCAB COC(=O)CNC(=O)COC(=O)c1n[nH]c2ccccc12 6370748 ZLJRMGXSNQNUSX-UHFFFAOYSA-N 291.263 0.009 0 40 CCAB Cc1cc(C)c(CNC(=O)NC[C@@H]2CCOC2)c(=O)[nH]1 65475530 QIKVOECBWFGJQV-NSHDSACASA-N 279.340 0.827 0 40 CCAB Cc1ccc(C(=O)O)cc1NC(=O)CCn1cnnn1 4743880 FXYDUSVFTSUNMW-UHFFFAOYSA-N 275.268 0.709 0 40 CCAB Cn1cc(CCNC(=O)N[C@H](CO)c2ccccc2)cn1 97048106 ANOMBKLIGLQFLU-CQSZACIVSA-N 288.351 0.995 0 40 CCAB COCCN1CC[C@H](NC(=O)c2ccccc2O)C1 71886724 ROUINTOIZGGSKA-NSHDSACASA-N 264.325 0.843 0 40 CCAB CCc1nc([C@@H]2CCCN2C(=O)C2=NNC(=O)CC2)no1 72299357 MSBKLNUEMHTNRR-VIFPVBQESA-N 291.311 0.562 0 40 CCAB CN1C[C@@H](N[C@@H]2CCN(CC(F)(F)F)C2)CCC1=O 89374913 ORARMQQAROKXDE-VHSXEESVSA-N 279.306 0.833 0 40 CCAB COC[C@H](C)NC(=O)CN(C)[C@@H]1CCCc2c1cnn2C 89901599 JCPQUGPMRVOFHR-WCQYABFASA-N 294.399 0.880 0 40 CCAB CS(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 36071023 KGMYFPKSMAONDU-LBPRGKRZSA-N 280.349 0.388 0 40 CCAB O=C1NC(=S)N/C1=C/c1ccc(N2CCOCC2)o1 409015020 RIMSQAXUGXKBBZ-VQHVLOKHSA-N 279.321 0.461 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1 72379496 XMGNXOMLWOMLEY-CYBMUJFWSA-N 298.364 0.260 0 40 CCAB Cc1ccc(NC(=O)C[C@@H](NCCN)C(=O)O)cc1 39403915 YMCMESUQAMSJMB-LLVKDONJSA-N 265.313 0.325 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C(=O)O 218628564 FWZNBPRMJSJVHU-SCVCMEIPSA-N 287.312 0.508 0 40 CCAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1 218477556 ABIDVKMXYZHMTB-JBLDHEPKSA-N 269.322 0.288 0 40 CCAB CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@@H]2CN 39934123 AVTBCTQHGBMWTA-KBDSZGMXSA-N 259.302 0.342 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CCOc2ccccc2)CCO1 43700515 BCKNCSWBDKNFKK-GFCCVEGCSA-N 279.292 0.768 0 40 CCAB COC[C@]1(C(=O)O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218016114 JVLKTVVBKGMVGE-GMXVVIOVSA-N 284.333 0.914 0 40 CCAB O=S(=O)(c1cnccc1N1CCNCC1)N1CCCC1 72210647 WTSQQJQCPPHJIM-UHFFFAOYSA-N 296.396 0.276 0 40 CCAB NC(=O)c1cc([C@H]2CCCCN2C(=O)[C@@H]2CCOC2)n[nH]1 225557022 UDWVGYGJGQCFII-BXKDBHETSA-N 292.339 0.599 0 40 CCAB O=C(O)c1ccn(-c2cc(N3CCSCC3)ncn2)n1 44845818 MDJIDNBBGQBOIO-UHFFFAOYSA-N 291.336 0.914 0 40 CCAB CN(c1ccccc1)S(=O)(=O)NC(=O)C1CC1 225564751 WMKRJWWPRXPYGS-UHFFFAOYSA-N 254.311 0.894 0 40 CCAB CC1(C)CCCN1CCNS(=O)(=O)C[C@H]1CCCO1 332354560 WFHJIVUXZLVFGK-GFCCVEGCSA-N 290.429 0.959 0 40 CCAB O=c1c2n[nH]c(=O)n2ccn1Cc1ccc(F)cc1 96530621 FIUIZECFNVJMAM-UHFFFAOYSA-N 260.228 0.372 0 40 CCAB NS(=O)(=O)[C@@H]1CCN(c2ncc(Cl)cc2F)C1 96456379 NNXHQDCLGIKXFQ-SSDOTTSWSA-N 279.724 0.741 0 40 CCAB COC(=O)[C@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@H]21 245229602 BQULDHJKWBKOJR-QOBXEIRBSA-N 292.291 0.087 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NC[C@H]1CCCO1 243792570 QLPFCVOKIOZXPQ-UTUOFQBUSA-N 268.357 0.977 0 40 CCAB CCO[C@H]1CN(S(=O)(=O)N(C)C)Cc2cccn2C1 247984123 YJGPLCCNFKFUDM-GFCCVEGCSA-N 287.385 0.515 0 40 CCAB NC(=O)CCCNC(=O)c1cnc2ccccc2n1 42926606 MCHHIKCOLPJNGV-UHFFFAOYSA-N 258.281 0.625 0 40 CCAB CCCN(CCO)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 257232063 GJHINAZLEYKLNA-UHFFFAOYSA-N 299.352 0.249 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(Cc2cccc(C)n2)C1 257289914 QATFGXQERKTLHQ-ZDUSSCGKSA-N 276.384 0.500 0 40 CCAB COCC(=O)NCCNc1ccc(-n2cccc2)nn1 90607765 VBSVZTFRGDTRGE-UHFFFAOYSA-N 275.312 0.442 0 40 CCAB O=S1(=O)CC[C@H](N[C@@H]2Nc3ccccc3NO2)C1 575421379 PLLTVARLFYZLEN-GZMMTYOYSA-N 269.326 0.516 0 40 CCAB O=C(CN(CC(=O)NC1CC1)C1CC1)NC1CC1 47550086 AQQKQYDZDIWPBF-UHFFFAOYSA-N 251.330 0.008 0 40 CCAB COC(=O)[C@H]1CC(=O)N(CC(=O)OC(C)(C)C)C1 953033682 DFWKPTXASLZXBN-QMMMGPOBSA-N 257.286 0.350 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@@H](O)C3CC3)CC2)no1 85436692 CMYCADHQHNFCNY-CYBMUJFWSA-N 279.340 0.512 0 40 CCAB Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1F 5594742 KBEMFSMODRNJHE-OXOINMOOSA-N 253.237 0.026 0 40 CCAB NC(=O)C[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O 5944233 SHJAOZHIZSYKKL-QMMMGPOBSA-N 285.687 0.790 0 40 CCAB Cn1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cn1 12847637 GWSPGUPBLRGEEJ-UHFFFAOYSA-N 299.286 0.873 0 40 CCAB CC(C)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 13284631 XEUKJLLLEINWBP-UHFFFAOYSA-N 268.342 0.708 0 40 CCAB O=C(NCCO)C1(Cc2ccccn2)CCOCC1 19699729 SXVHWCJGLOSPHR-UHFFFAOYSA-N 264.325 0.529 0 40 CCAB Cn1cccc(C(=O)N2CC[C@H](N3CCOC3=O)C2)c1=O 585150076 YCNYBVOPANUUIZ-JTQLQIEISA-N 291.307 0.052 0 40 CCAB CC(=O)N(C)[C@H]1CCN(c2ncnc3ncn(C)c23)C1 1888854640 KCQSPTRHVHCTFE-JTQLQIEISA-N 274.328 0.420 0 40 CCAB C[C@H](O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O 2060993509 VQDYRGFUULADHK-OIBJUYFYSA-N 271.700 0.833 0 40 CCAB Cc1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1F 4495761 SRPGEMARWALCCQ-UHFFFAOYSA-N 299.283 0.312 0 40 CCAB Cn1nnc2c(=O)n(CC(=O)Nc3ccccc3)cnc21 12443915 FXBMXLMVPNAMPU-UHFFFAOYSA-N 284.279 0.164 0 40 CCAB O=C(NCc1ccccc1)C(=O)Nc1c[nH]ccc1=O 40285089 WGEIZEIDHLQIPR-UHFFFAOYSA-N 271.276 0.630 0 40 CCAB Cc1noc(C)c1CN1CCN([C@@H](C)C(=O)O)CC1 51659532 UPGKIRLVWGPVLL-JTQLQIEISA-N 267.329 0.882 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 51966571 VGHCSQJMUFWCJU-QWHCGFSZSA-N 297.399 0.352 0 40 CCAB O=C1COc2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2N1 36974158 HRUHVOSCFRKJPT-SNVBAGLBSA-N 290.275 0.707 0 40 CCAB CC(C)N(CCNS(=O)(=O)c1cnn(C)c1)C(C)C 46034120 GDIFEKMMIYELPK-UHFFFAOYSA-N 288.417 0.817 0 40 CCAB CNC(=O)C1(C(=O)N2CCC[C@@H](c3cc(C)[nH]n3)C2)CC1 84110158 SXOWPJYDGMYWSB-LLVKDONJSA-N 290.367 0.950 0 40 CCAB Cc1cc(C(=O)NC[C@@H](C)N2CCOCC2)no1 46269286 WVISHWARPTWRLC-SECBINFHSA-N 253.302 0.434 0 40 CCAB COC(=O)C[C@]1(C(=O)OC)Nc2ccccc2C(=O)O1 1734559 BOYVOXXOEAREBW-ZDUSSCGKSA-N 279.248 0.701 0 40 CCAB COC(=O)CCS(=O)(=O)Nc1cccc(C(=O)O)c1 11906409 GTZKKQPOTPIEBU-UHFFFAOYSA-N 287.293 0.690 0 40 CCAB COc1ccc(CNC(=O)[C@H](CC(C)C)NC(N)=O)cn1 32882590 HCYVNTHDRCKGGR-NSHDSACASA-N 294.355 0.789 0 40 CCAB O=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc(F)cc1 12020700 DAPNMLPWUNGMAL-JTQLQIEISA-N 255.270 0.866 0 40 CCAB CCNC(=O)c1cc(S(=O)(=O)N(C)C)cs1 6680292 ZMVMBZKKANTESU-UHFFFAOYSA-N 262.356 0.748 0 40 CCAB CCn1cc(C(=O)N[C@](CC)(C(N)=O)C(C)C)cn1 97081657 CXZGRRSTKSTOOM-ZDUSSCGKSA-N 266.345 0.923 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CCC[C@H](C(N)=O)C1 41999412 WDMOFWWVCOHDQN-NSHDSACASA-N 278.356 0.303 0 40 CCAB O=C1NC(=S)N/C1=C\c1cnn(-c2ccccc2)n1 9377949 NKYSVXQEQSZNGD-POHAHGRESA-N 271.305 0.613 0 40 CCAB CCN(CC)S(=O)(=O)N1CCN(c2ncccn2)CC1 24259812 LZVCHWSWVUZMIH-UHFFFAOYSA-N 299.400 0.185 0 40 CCAB C[C@H]1CN([C@H](C)CNC(=O)c2nccnc2N)C[C@@H](C)O1 106056217 OKNRNSJGURZOEF-MXWKQRLJSA-N 293.371 0.286 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@H]1CCC(=O)NC1)c1cccs1 47718281 NWWWWEXJCCISTC-QWRGUYRKSA-N 295.408 0.993 0 40 CCAB C[C@H]1CCC[C@@H](NC(=O)Cn2ccc(=O)n(C)c2=O)C1 25274505 PJQAWXDBWQRDLW-WDEREUQCSA-N 279.340 0.242 0 40 CCAB Cc1nc(C)n(C[C@@H]2CN([C@H]3C[C@H](C)OC3=O)CCO2)n1 106929589 FGSGDVLQIZLUII-XDTLVQLUSA-N 294.355 0.300 0 40 CCAB COC[C@H](C)OC(=O)/C=C\C(=O)O[C@@H](C)COC 103594015 GVTGUOINIMHIRT-QEJZFVATSA-N 260.286 0.699 0 40 CCAB C[C@H]1C[C@@H]1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 108527255 VFQSSQISXHZSIX-URAGZPLESA-N 286.397 0.573 0 40 CCAB O=C(O)Cc1csc(NC(=O)c2cnccn2)n1 26423637 ZZFJFAGYWGCHOA-UHFFFAOYSA-N 264.266 0.813 0 40 CCAB NC(=O)NC(=O)CCCn1c(-c2ccccc2)noc1=O 60374739 XPHMUIIGZRWQPJ-UHFFFAOYSA-N 290.279 0.478 0 40 CCAB COCCN1C2=CCCCC2=NC(C(=O)OC)=C1N 104197576 BFFQIVVOXNGKDT-UHFFFAOYSA-N 265.313 0.758 0 40 CCAB NC(=O)c1ccc(NC(=O)COC(=O)C2CC2)cc1 3392911 MKBZFCQTCGGIBF-UHFFFAOYSA-N 262.265 0.677 0 40 CCAB O=C(O)COc1ccccc1CN1CCOCC1 16941959 PSXGBFBRQJXHDL-UHFFFAOYSA-N 251.282 0.982 0 40 CCAB in-vitro COC(=O)[C@@H](C)NC(=O)Cn1cnc2ccccc2c1=O 8429726 XMDBBDDPAFCUOU-SECBINFHSA-N 289.291 0.074 0 40 CCAB COC(=O)/C=C1\S[C@@H](NC(=O)c2ccccc2)NC1=O 13899216 CEBJLMPQSJQAEI-JWJUJFCLSA-N 292.316 0.620 0 40 CCAB CC(=O)Nc1cccc(NC(=O)c2ccc(=O)[nH]n2)c1 5251645 ATRXJIYLAWFNQM-UHFFFAOYSA-N 272.264 0.981 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@H]1CCC(=O)NC1)c1ccsc1 65588528 UYODMXBSKLTCBI-JQWIXIFHSA-N 295.408 0.993 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 14119974 BGRISNGGGNOIHW-AWEZNQCLSA-N 293.298 0.681 0 40 CCAB CC(C)Cn1ccnc1NC(=O)CN(C)S(C)(=O)=O 64658940 ZVFMMEJCEMAABE-UHFFFAOYSA-N 288.373 0.369 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2cnn(C)c2C)n2ncnc2N1 6921760 HLLWLTIPDXULGB-SNVBAGLBSA-N 273.300 0.094 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N(C)Cc1ccc2c(c1)OCO2 7640738 JFUQMBKWPNOMLS-SECBINFHSA-N 293.323 0.691 0 40 CCAB COc1cc2c(cc1OC)CN([C@H](C)C(N)=O)CC2 7677132 YIGYBTXKTQMAER-SECBINFHSA-N 264.325 0.936 0 40 CCAB C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C1CC1 7764120 GXEGFEQGCYNPED-VIFPVBQESA-N 272.308 0.706 0 40 CCAB O=C(NC1CC1)[C@H]1CC(=O)N(c2nccs2)C1 81106536 ZIWQEZAMTMATTP-ZETCQYMHSA-N 251.311 0.775 0 40 CCAB COC(=O)c1cn[nH]c1NC(=O)[C@H]1[C@H](C(=O)O)C1(C)C 71282007 RCXCXGBANDXQCK-RNFRBKRXSA-N 281.268 0.492 0 40 CCAB CNC(=O)[C@H]1CN(Cc2cnc3ccc(C)cn23)CCO1 97081611 BMCINXCIONWUOW-CYBMUJFWSA-N 288.351 0.590 0 40 CCAB COc1ccc(S(=O)(=O)N2CCCNCC2)cc1 19680008 AVROALWVWITGTM-UHFFFAOYSA-N 270.354 0.679 0 40 CCAB in-vitro COC(COCCNC(=O)[C@@H]1OCC[C@H]1C)OC 97105630 KJKUEKVKUQKCEQ-MWLCHTKSSA-N 261.318 0.163 0 40 CCAB NC(=O)C1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)CC1 84338754 IIHZNRMHRZIFCG-UHFFFAOYSA-N 289.335 0.201 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1 88059373 WOCZLDMAVQXHFN-MRVPVSSYSA-N 276.308 0.947 0 40 CCAB CCc1nn(C)cc1CN1CCN(C(=O)OC)CC1 95986589 JQETUEQUZLZVNE-UHFFFAOYSA-N 266.345 0.867 0 40 CCAB CCn1cnnc1CNC(=O)NC[C@H]1CCOC1 89310155 WNLYHSHQCDHEOB-SECBINFHSA-N 253.306 0.134 0 40 CCAB CC(C)OCCS(=O)(=O)NC[C@H]1CCOCO1 89887884 ONAYIBJVHHVCEQ-SNVBAGLBSA-N 267.347 0.094 0 40 CCAB CC[C@H](CO)N1CCN(S(=O)(=O)CCCF)CC1 89943526 PBRKCNBHUVMGBN-LLVKDONJSA-N 282.381 0.064 0 40 CCAB NC(=O)c1nc(COc2ccc3c(c2)NC(=O)CC3)no1 32102131 ZPNKGXOVTLDXFT-UHFFFAOYSA-N 288.263 0.632 0 40 CCAB COc1cc(CNC(=O)[C@H]2CC(=O)N(C(C)C)C2)ccn1 32816554 IPNRXMSVGPGQPY-LBPRGKRZSA-N 291.351 0.963 0 40 CCAB C[C@@H](O)c1ccn(Cc2nnnn2-c2ccccc2)n1 128895224 SXTJQPVEMIZUMR-SNVBAGLBSA-N 270.296 0.960 0 40 CCAB CCCNC(=O)c1cnc(N2CCOCC2)nc1COC 72265518 KHDUBEIUMJJCGQ-UHFFFAOYSA-N 294.355 0.599 0 40 CCAB CNC(=O)[C@@H]1CCCN(C(=O)c2cnn(C)c2)C1 72368559 QGMZALOLNCEDJU-SECBINFHSA-N 250.302 0.018 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C(=O)O 218525272 XJTYOEJIKVMSHZ-NGZCFLSTSA-N 289.740 0.633 0 40 CCAB CSc1nc(N2CCOCC2)c(C=O)c(=O)[nH]1 224969932 MLQNLBDFEGOKQI-UHFFFAOYSA-N 255.299 0.141 0 40 CCAB CN1C(=O)CCC12CCN(C(=O)c1ccnnc1)CC2 96075394 ZISPCTYNQIZNKP-UHFFFAOYSA-N 274.324 0.704 0 40 CCAB C[S@](=O)(=S)OCCCCCO[S@](C)(=O)=S 145903592 MBFJFXXSRMADDR-GASCZTMLSA-N 292.469 0.772 0 40 CCAB O=C(CSc1ccncn1)NC[C@@H]1CCCO1 96347489 UAYPULSZKKQPOP-VIFPVBQESA-N 253.327 0.864 0 40 CCAB CCS(=O)(=O)N[C@H](C(=O)NC)c1ccc(F)c(F)c1 96427772 QSIVQEQIKOUTTA-JTQLQIEISA-N 292.307 0.691 0 40 CCAB CNc1nccnc1[C@H]1CN(C(=O)c2cc[nH]n2)CCO1 257297503 RHNDCBBASQTLPZ-SNVBAGLBSA-N 288.311 0.455 0 40 CCAB Cc1cc(NC(=O)[C@H]2CCN(c3cccnn3)C2)[nH]n1 257322821 WHNSEFYMMGGWJU-JTQLQIEISA-N 272.312 0.973 0 40 CCAB COc1ccc2c(c1CN1CCNCC1)OCC2=O 256052034 LQUBAEWGOHJDHV-UHFFFAOYSA-N 262.309 0.676 0 40 CCAB CN1C[C@H](NC(=O)c2ccc(F)cc2F)[C@H](C(N)=O)C1 257272996 NEVQSXUUMKRORN-KOLCDFICSA-N 283.278 0.110 0 40 CCAB Cn1ccnc1CN1C[C@H](c2ccccc2)[C@@H](O)[C@H]1CO 585292707 NOXBSEIYLDFTGM-IIAWOOMASA-N 287.363 0.741 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@H](C)S(C)(=O)=O 44949747 REVRGEDWFOUZPN-VIFPVBQESA-N 274.342 0.683 0 40 CCAB COc1ccc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)cn1 48018420 JGFGQJRFYOOLDO-VIFPVBQESA-N 299.352 0.646 0 40 CCAB Cc1cc(CN2CCN(c3ccc4nncn4n3)CC2)no1 69877148 JPJZRTXOAJGGEI-UHFFFAOYSA-N 299.338 0.743 0 40 CCAB CC(C)(O)CN1CCN(C(=O)COc2cccnc2)CC1 70040850 SGTXYKVFFQQQHV-UHFFFAOYSA-N 293.367 0.376 0 40 CCAB Cc1cccc(C(=O)N2CCOC[C@H]2C(=O)O)n1 88374562 CXDUUXYAZABZOE-JTQLQIEISA-N 250.254 0.316 0 40 CCAB CCCc1ncc(CN2CCO[C@@](C)(C(=O)NC)C2)cn1 19746928 HAVABHALCRHNKE-OAHLLOKOSA-N 292.383 0.766 0 40 CCAB CC(=O)N1CCC(c2noc([C@H]3CCC(=O)N3)n2)CC1 19016816 GQAJMIUYJHZILX-SNVBAGLBSA-N 278.312 0.747 0 40 CCAB O=C(Cn1cnnn1)N1CCC[C@H]1c1nc2ccccc2[nH]1 19375805 QUFWTVUZRKZRDD-LBPRGKRZSA-N 297.322 0.913 0 40 CCAB COC(=O)c1nc(Cl)c(N2CCOCC2)nc1N 165305 YSYBXBIPPIEVRT-UHFFFAOYSA-N 272.692 0.335 0 40 CCAB O=C(NC1CC1)[C@H]1CN(Cc2ccccn2)CCO1 1889071928 URAGXOLBDQBPDL-CYBMUJFWSA-N 261.325 0.561 0 40 CCAB COCCNC(=O)[C@@]1(Nc2cccc(F)c2)CCNC1 2055747093 GXMKSMCPSWHYKT-CQSZACIVSA-N 281.331 0.732 0 40 CCAB CCN(CC(=O)NC(N)=O)C[C@@H]1COc2ccccc2O1 31173538 KFNYJPZUDQNSFS-SNVBAGLBSA-N 293.323 0.343 0 40 CCAB Cc1cccc(C)c1OC[C@@H](O)CN1C(=O)N[C@H](C)C1=O 40490201 IXKRRFADNZQVTC-NEPJUHHUSA-N 292.335 0.983 0 40 CCAB Cc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)on1 40473667 HAQQDXCIWJPDMN-QMMMGPOBSA-N 258.299 0.242 0 40 CCAB CC[C@H](CNc1ccc2nnnn2n1)N1CCCC1 40520260 ASOKJSABBWYBLT-SNVBAGLBSA-N 261.333 0.806 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCC(C(N)=O)CC2)C1 20940537 LABRENKXNOXAQI-VXGBXAGGSA-N 281.400 0.688 0 40 CCAB O=C(O)C1=C[C@H](c2cccc(O)c2)n2ncnc2N1 11729655 ARPOJGUBHNLBBF-SNVBAGLBSA-N 258.237 0.967 0 40 CCAB Cc1cnn([C@@H](C)[C@H](C)NCCCS(N)(=O)=O)c1 75606753 YSUBFGGPEQDJOE-QWRGUYRKSA-N 274.390 0.409 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1 267489 MICBDQHPLNZBLY-SSDOTTSWSA-N 286.309 0.396 0 40 CCAB biogenic O=C(O)[C@H]([C@@H]1NCCS1)N1C(=O)c2ccccc2C1=O 1707358 QNFIQGFJXILBFE-VHSXEESVSA-N 292.316 0.398 0 40 CCAB in-vitro Cc1ccc(C(=O)O[C@H](C)C(=O)NC(N)=O)cc1 3388214 OTTXRFMVYWAMEI-MRVPVSSYSA-N 250.254 0.735 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)N1CCOCC1 32862199 HWKOZFHHAXYQRK-UHFFFAOYSA-N 251.330 0.828 0 40 CCAB CSc1nc(N)c2ncn([C@H]3C=C[C@@H](O)CO3)c2n1 4775801 CFOVCFKYMLEJOM-RNFRBKRXSA-N 279.325 0.576 0 40 CCAB CN(C)C(=O)CN(C)C(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 32904297 XZVRUXJMLGBMLV-FOSCPWQOSA-N 280.368 0.928 0 40 CCAB O=C(NCCCN1CCCCC1)C1CCNCC1 21952813 DSERYJLMOXIOOG-UHFFFAOYSA-N 253.390 0.978 0 40 CCAB Cn1c(=O)ccn(CC(=O)Nc2ccc(Cl)cn2)c1=O 33158749 RBNGTOXATHPCFO-UHFFFAOYSA-N 294.698 0.234 0 40 CCAB CCN1C(=O)C[C@@H](Nc2ccc(CC(N)=O)cc2)C1=O 46834637 BYMUGBWGSJQUTO-LLVKDONJSA-N 275.308 0.274 0 40 CCAB CN(C)[C@H](CNC(=O)CN1CCCC1=O)c1ccco1 61495076 NGZJZSHGPSUVMW-LLVKDONJSA-N 279.340 0.621 0 40 CCAB CC(CO)(CO)NC(=O)c1coc(-c2ccccc2)n1 97098142 OHNIKOZOFMDGHX-UHFFFAOYSA-N 276.292 0.815 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)CCO2 29959304 YWAHJBDKUMBHFS-LLVKDONJSA-N 281.333 0.538 0 40 CCAB CC[C@H](C)[C@H](NC(N)=O)C(=O)N1CCCC[C@@H]1C(=O)OC 106098621 FDBUWJKECMDIBR-AXFHLTTASA-N 299.371 0.624 0 40 CCAB CCOC(=O)Cn1nc(C)n(-c2ccccc2)c1=O 1385050 RSSCLIWXBIKVBC-UHFFFAOYSA-N 261.281 0.906 0 40 CCAB CCN1CCN(C(=O)C(=O)Nc2ccc(Cl)cn2)CC1 61966174 KHNQHSUWNHCFIL-UHFFFAOYSA-N 296.758 0.838 0 40 CCAB Cc1c(C(=O)NCCCN2CCOCC2)cnn1C 44893641 AJIOYJICVIBBQL-UHFFFAOYSA-N 266.345 0.181 0 40 CCAB C[C@@H]1CCCN(C(=O)Cn2cnnc2[S@](C)=O)C1 58418063 UQYZBFNTIUIHPA-DYBLOJMWSA-N 270.358 0.274 0 40 CCAB COC[C@H](C)NC(=O)N1CCN(c2ncccn2)CC1 48232017 HNADGYOLWZJUJT-NSHDSACASA-N 279.344 0.343 0 40 CCAB CC[C@](C)(NC(=O)CNC(C)=O)C(=O)NC1CCCCC1 2494359 PNVRMQYAUXPYHN-HNNXBMFYSA-N 297.399 0.856 0 40 CCAB Cc1ccc(C)c(OC[C@H](O)CN2C(=O)CNC2=O)c1C 12773768 QEMNMRMGDJDXKN-GFCCVEGCSA-N 292.335 0.903 0 40 CCAB O=C1CN([C@H](C(=O)NC2CC2)c2ccc(F)cc2)CCN1 12810756 ITWYUFAHCMXFFS-AWEZNQCLSA-N 291.326 0.577 0 40 CCAB Cc1ccccc1[C@@H](C)NC(=O)Cn1ccc(=O)[nH]c1=O 12928018 IODJQHIBFDNUCJ-LLVKDONJSA-N 287.319 0.722 0 40 CCAB C[C@H]1CCCC[C@@]12NC(=O)N(CCS(C)(=O)=O)C2=O 49001951 WIRBBRYNQUPXIX-JOYOIKCWSA-N 288.369 0.532 0 40 CCAB CCONC(=O)CNC(=O)c1cc(F)cc(F)c1 49346340 GFHMCJJSKZJWMW-UHFFFAOYSA-N 258.224 0.762 0 40 CCAB Cc1cccc(C)c1N[C@@H]1CS(=O)(=O)C[C@H]1O 4132990 AXBUVHKPVYDFOB-GHMZBOCLSA-N 255.339 0.873 0 40 CCAB O=c1nncc(N2CCN(Cc3ccccc3)CC2)[nH]1 19795419 SZMJRSBEBSVPSY-UHFFFAOYSA-N 271.324 0.487 0 40 CCAB O=C(NS(=O)(=O)C[C@H]1CCCCO1)c1ccsn1 408487314 VNXXUXHJUNKVJO-MRVPVSSYSA-N 290.366 0.772 0 40 CCAB CC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 4996081 DTCRUCRTONINSZ-UHFFFAOYSA-N 285.321 0.683 0 40 CCAB Cc1cccc(NC[C@](C)(O)CN2CCOCC2)n1 97163326 XFWFVJSKSRXALO-AWEZNQCLSA-N 265.357 0.885 0 40 CCAB COC(=O)c1ccc(CN2CCCS(=O)(=O)CC2)o1 71897349 YUOUKDOCICJADG-UHFFFAOYSA-N 287.337 0.687 0 40 CCAB CCC[C@H]1C(=O)NCCN1C(=O)c1cncc(F)c1 97230413 JYAKZEFTAFHPCH-NSHDSACASA-N 265.288 0.961 0 40 CCAB COc1cccc(NC(=O)NCCC(=O)NC(N)=O)c1 79100488 MDFMIDUYCSKIQD-UHFFFAOYSA-N 280.284 0.402 0 40 CCAB CC1(C)CN(C(=O)C(=O)Nc2ccccn2)CCO1 95942807 VEPBZVLYNWSBIP-UHFFFAOYSA-N 263.297 0.658 0 40 CCAB Cn1c2ccc(Cl)cc2c2nc(O)n(N)c(=O)c21 408712494 UZUONYQUXAPDID-UHFFFAOYSA-N 264.672 0.961 0 40 CCAB COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(C)c1 408593610 MQQYKLMKTRVVGA-IZZDOVSWSA-N 290.275 0.981 0 40 CCAB Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C1=O 32116906 GECUPEFDFNABPH-LMOYCYGVSA-N 285.299 0.800 0 40 CCAB CC(=O)NCC1CCN(C(=O)[C@@H](N)C(C)C)CC1 79417861 QDDWJOZCLFZMNM-LBPRGKRZSA-N 255.362 0.344 0 40 CCAB CSc1ccncc1S(=O)(=O)N1CCNCC1 72210656 OLMOKFFSBWCCHV-UHFFFAOYSA-N 273.383 0.397 0 40 CCAB O=C(CS(=O)(=O)Cc1cccs1)NC1CC1 31813830 KUQMTZWCDFBWNQ-UHFFFAOYSA-N 259.352 0.942 0 40 CCAB Cc1cc(=O)n(CC(=O)Nc2cccc(C)n2)cn1 36703713 PHFDSULJVPAXGS-UHFFFAOYSA-N 258.281 0.894 0 40 CCAB CCC(=O)NCc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C 217348802 VQEQLSOBIDWBJP-NSHDSACASA-N 299.396 0.886 0 40 CCAB COc1ccc(CSc2nnc(C)c(=O)n2N)cc1 76568610 ZAJSQNOCCHMBPJ-UHFFFAOYSA-N 278.337 0.961 0 40 CCAB CCOC(=O)C(=O)N(Cc1n[nH]c(=O)[nH]1)c1ccccc1 72406065 KIPUGOJCDBQEKZ-UHFFFAOYSA-N 290.279 0.194 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)CO)cc1 218495322 DFKMVCJFEHZUEU-BFHYXJOUSA-N 283.393 0.839 0 40 CCAB CN1CCN(CCCSc2ncnn2C)CC1 131586442 APENBRAQKRKOOK-UHFFFAOYSA-N 255.391 0.545 0 40 CCAB CC[C@H](C)[C@H](N)C(=O)N1CCC2(CC1)OCCO2 195554177 NCACAQDEBTZPIC-QWRGUYRKSA-N 256.346 0.725 0 40 CCAB CSCC[C@@H](N)C(=O)N(C)CC1CCN(C)CC1 131198945 KCTBIUJZTDGPME-GFCCVEGCSA-N 273.446 0.867 0 40 CCAB Cc1ccc(N2C(=O)C[C@H](N3CCOCC3)C2=O)cc1 95483126 ISURNSYNHDDEGK-ZDUSSCGKSA-N 274.320 0.959 0 40 CCAB OCCN1CC[C@@]2(C[C@H](Oc3cccnc3)CO2)C1 96072913 QEWXEVJLIQNJRX-UONOGXRCSA-N 264.325 0.686 0 40 CCAB CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)N(C)C)O1 96187256 QETZPOGXMNSSPT-OPRDCNLKSA-N 255.318 0.036 0 40 CCAB O=S(=O)(N[C@@H]1CCO[C@]2(CCNC2)C1)c1ccccc1 96215768 VIAFUSLQAWUEFP-TZMCWYRMSA-N 296.392 0.876 0 40 CCAB CC(C)n1nccc1C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257221473 DPEFCUHJVODHGQ-RAIGVLPGSA-N 281.356 0.858 0 40 CCAB O=C(c1cnn2cccnc12)N1CCOC[C@H]1c1ccn[nH]1 257318712 VPASQNMDKUGYAF-LBPRGKRZSA-N 298.306 0.666 0 40 CCAB Cc1cccc(OC[C@@]2(O)CCN(CCC(N)=O)C2)c1 585269527 XZZJWVYFFKCKMR-OAHLLOKOSA-N 278.352 0.686 0 40 CCAB CCCc1noc([C@@H](C)N2CCN(CCO)CC2)n1 44584003 FYPTXQXSLUXAOB-LLVKDONJSA-N 268.361 0.693 0 40 CCAB COCCc1noc(CN2CCN(CCOC)[C@@H](C)C2)n1 69973132 ALESUSYQEDNOMD-LBPRGKRZSA-N 298.387 0.411 0 40 CCAB CN1CCN(CC(=O)NC2(C)CC(F)(F)C2)CC1 874855496 XHFFEYLXJJRWCD-UHFFFAOYSA-N 261.316 0.538 0 40 CCAB CCS(=O)(=O)NCc1nn(C)c2c1CCCC2 96099164 AAGPCJSPBQQRMN-UHFFFAOYSA-N 257.359 0.738 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)COc2ccccc2)C1 96364907 NFUYQIVGOIYABL-LBPRGKRZSA-N 283.349 0.711 0 40 CCAB COC1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1ncccc1=O 585319705 OCMPMGISAOKHRV-FOSCPWQOSA-N 277.324 0.412 0 40 CCAB COC[C@H](O)CN(C)C[C@H](O)c1ccc(F)cc1 89340106 FWXKOSUEYPFCKF-OLZOCXBDSA-N 257.305 0.798 0 40 CCAB COC(=O)[C@@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O 1707402 TXEPVYJMEIDYQB-SNVBAGLBSA-N 290.275 0.090 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@@]2(C)C(=O)N(C)C)no1 19746765 VZFPMQMKFSNVDM-AWEZNQCLSA-N 294.355 0.864 0 40 CCAB CC(C)CCNC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 107309385 GWGUPRHKKJJNRE-CDGCEXEKSA-N 290.363 0.956 0 40 CCAB C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/[C@H](O)[C@H](C)O 31155567 JTHHOHSDOJJNFN-HIWLEQICSA-N 296.319 0.644 0 40 CCAB biogenic,in-vitro CCS(=O)(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1 390827743 JRNREQYXBYTBKK-NSHDSACASA-N 285.369 0.896 0 40 CCAB O=C(CN1CCC[C@@H](O)C1)NC(=O)NCc1cccs1 25316703 HQQBRPLVCYPTKL-SNVBAGLBSA-N 297.380 0.531 0 40 CCAB CC(C)N1CC[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)C1 2037849953 UWKOXUYBVUKRFY-QMTHXVAHSA-N 290.371 0.815 0 40 CCAB O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]12 1565544327 IIQZTUZLWBJISG-VHSXEESVSA-N 295.314 0.370 0 40 CCAB NCCc1c[nH]c2ccc(OC[C@@H](O)COCCO)cc12 1823646 LXOPUQTWMGOMKY-LBPRGKRZSA-N 294.351 0.418 0 40 CCAB biogenic Cc1cc(C(=O)NCCOCCn2ccnc2)no1 575620419 SLDQCFFUEQXKEK-UHFFFAOYSA-N 264.285 0.626 0 40 CCAB CC(C)Oc1ccc(CNC(=O)c2ccc(=O)[nH]n2)cn1 40541309 OEWVVTRHUAFKBO-UHFFFAOYSA-N 288.307 0.882 0 40 CCAB CN(C)CC1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 40543219 VQXNWDROXGNTJO-AWEZNQCLSA-N 283.416 0.555 0 40 CCAB N[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 45949217 QCEHRDWGNISXPI-ZETCQYMHSA-N 262.281 0.687 0 40 CCAB O=S(=O)(N[C@@H]1CCCNC1)c1ccc(F)cc1F 36905542 YTYAZNSZAYIDKO-SECBINFHSA-N 276.308 0.995 0 40 CCAB COC[C@H](C)NC(=O)Cc1csc(N2CCCC2=O)n1 21188031 BDMPOJFSZMMKDT-VIFPVBQESA-N 297.380 0.964 0 40 CCAB COc1ccccc1CNC(=O)C(=O)N1CCCC1 6453200 XILWLVSVXDJEFC-UHFFFAOYSA-N 262.309 0.934 0 40 CCAB O=C(Cn1cnc2ccccc2c1=O)NC[C@H]1CCOC1 41379848 PJXJDXAGZPKGDW-LLVKDONJSA-N 287.319 0.549 0 40 CCAB COc1ccc(NC(=O)C(=O)NCCCCCO)cc1 8117600 FFUSONSQBWYYJC-UHFFFAOYSA-N 280.324 0.913 0 40 CCAB CN(C(=O)NCc1ccccn1)[C@H]1CCS(=O)(=O)C1 53249659 SVXSYGNQMNHZLR-NSHDSACASA-N 283.353 0.410 0 40 CCAB O=C1C[C@H](N(C(=O)c2cccc(F)c2)C2CC2)C(=O)N1 103736807 PONJFNTUGXUIBQ-NSHDSACASA-N 276.267 0.845 0 40 CCAB NC(=O)Cn1c(SCC(=O)NC2CC2)nnc1C1CC1 23350488 UJDSCBMXTOCLQP-UHFFFAOYSA-N 295.368 0.012 0 40 CCAB Cc1cnn(CC(=O)NCCNC(=O)c2cccs2)c1 55411175 AZYKJPMEVLEPST-UHFFFAOYSA-N 292.364 0.799 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)[C@@H]2OCCc3ccccc32)CCO1 43702687 NOUMMOIPJPVDOH-QWHCGFSZSA-N 291.303 0.612 0 40 CCAB CN1C(=O)NC(=O)/C(=C(O)\C=C\c2ccncc2)C1=O 101409416 ATYXWQHBGDKNIV-ZKAKZSDCSA-N 273.248 0.615 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]1O2 107262997 XFUOLMCJYRZJLB-YNEHKIRRSA-N 261.325 0.417 0 40 CCAB C[C@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccccn1 44946917 UQJMQRSZASXVGF-MNOVXSKESA-N 298.364 0.539 0 40 CCAB CC(C)NC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 36383418 KPGIJQKKDHTGAH-NWDGAFQWSA-N 267.373 0.311 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1 178893450 AGTIWIHLTQNDKD-LBPRGKRZSA-N 282.365 0.920 0 40 CCAB O=C(C[C@@H]1CNCc2ccnn21)N1CC(F)(F)C1 306128288 GWCRTQFCIPYMNC-SECBINFHSA-N 256.256 0.395 0 40 CCAB CNC(=O)NC(=O)Cn1nnc(-c2ccccc2C)n1 5326864 QVRMLKCVQKVEOU-UHFFFAOYSA-N 274.284 0.104 0 40 CCAB COc1cn(-c2ccccc2)nc1C(=O)OCC(N)=O 6538740 AUAHXXOIOMQWDU-UHFFFAOYSA-N 275.264 0.523 0 40 CCAB CCNC(=O)NC(=O)COC(=O)[C@@H](C)Oc1ccccc1 5960686 ZEKYNQOWKAHICL-SNVBAGLBSA-N 294.307 0.843 0 40 CCAB NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 7683609 XJAFBKKEZLMKCM-JTQLQIEISA-N 288.756 0.978 0 40 CCAB CNC(=O)c1ccc(NC(=O)CN2CSCC2=O)cc1 8028362 YAKUFNVSOPVLJU-UHFFFAOYSA-N 293.348 0.518 0 40 CCAB Nc1ccc(S(N)(=O)=O)c(OC(F)(F)F)c1 91305978 KJKDPJKTJPVZLY-UHFFFAOYSA-N 256.205 0.815 0 40 CCAB CNS(=O)(=O)CC(=O)N1CCC[C@@H]1C1CCCC1 83600150 ZISBPMXZBNYQIB-LLVKDONJSA-N 274.386 0.717 0 40 CCAB Cn1nccc1CN[C@@H]1CCCCC[C@H]1C(N)=O 97375129 WENHXRFQTOSTHC-VXGBXAGGSA-N 250.346 0.944 0 40 CCAB C[C@@H]1C[C@H](N2CCO[C@H](CNc3cccnn3)C2)C(=O)O1 78893850 FFTHIJYKCJBAMJ-UTUOFQBUSA-N 292.339 0.293 0 40 CCAB CCN(CCO)C(=O)c1cccc(NS(C)(=O)=O)c1 98075355 FMKHZRYKYKRRDW-UHFFFAOYSA-N 286.353 0.513 0 40 CCAB CN1CCN(C(=O)c2cc(F)ccc2F)[C@@H](CN)C1 95965264 JDPUAEAKGKOGPL-JTQLQIEISA-N 269.295 0.680 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1nc2ccccc2s1 9911825 SMSRDCVUDNDDTL-UHFFFAOYSA-N 292.364 0.913 0 40 CCAB COC[C@H](C)NC(=O)NC(C)(C)c1cnn(C)c1 75146768 OZCVZXQWOUUEQB-VIFPVBQESA-N 254.334 0.989 0 40 CCAB Cc1cc(C)nc(N2CCC[C@H](C(=O)NCCO)C2)n1 79479328 KOVTXFNKVMRESB-LBPRGKRZSA-N 278.356 0.418 0 40 CCAB COCCN1CCN(Cc2cccc(C(N)=O)c2)C[C@@H]1C 89939241 ODPMNGQBSIGYEA-ZDUSSCGKSA-N 291.395 0.938 0 40 CCAB COc1cc(OC)c(OC)cc1CNCCNC[C@H](C)O 22076158 UGPMXJZKMUPUFI-NSHDSACASA-N 298.383 0.772 0 40 CCAB CCc1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 30276364 ICWANCXRKRZPIM-ZDUSSCGKSA-N 296.392 0.964 0 40 CCAB Cc1nc(C2CCN(C(=O)c3cnccn3)CC2)cc(=O)[nH]1 72363953 OZLJJBALWWYVFE-UHFFFAOYSA-N 299.334 0.888 0 40 CCAB CCNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 38832170 VFQWEIMXFJXCOT-LLVKDONJSA-N 284.337 0.350 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)NCCn1cccnc1=O 669463142 HENJCPHZIXXKCH-LBPRGKRZSA-N 287.319 0.827 0 40 CCAB CCC(=O)N1CCC[C@H](c2cc(=O)[nH]c(N)n2)C1 72361308 MENZOKBQFURLBA-QMMMGPOBSA-N 250.302 0.468 0 40 CCAB Cn1cccc(C(=O)NC[C@@H](O)c2ccoc2)c1=O 75171568 ZOINMJUVNBAXEZ-LLVKDONJSA-N 262.265 0.442 0 40 CCAB CC(C)(C)NC(=O)N1CCC(CNS(C)(=O)=O)CC1 43955681 NPYFQBXELIJCET-UHFFFAOYSA-N 291.417 0.756 0 40 CCAB CCn1nccc1C(=O)N1CCC(C(=O)O)CC1 96517455 JKNXUKGWTAHNFF-UHFFFAOYSA-N 251.286 0.840 0 40 CCAB O=C(O)CC[C@@H]1CCCCN1C(=O)CCn1cncn1 50921641 YDAQWUKRFSEUOB-NSHDSACASA-N 280.328 0.914 0 40 CCAB CCCc1cc(C(=O)N2CC[C@@](O)(CN(C)C)C2)no1 257266701 MECNDHHUSORXIC-CQSZACIVSA-N 281.356 0.766 0 40 CCAB Cc1ccn(CCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)n1 257260725 LEAZMYZMPBIEKN-ZFWWWQNUSA-N 293.367 0.724 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1C[C@H]2C[C@H](O)C[C@H]2C1 257289350 PYGIEWBEWFZITB-URLYPYJESA-N 285.369 0.120 0 40 CCAB CC(C)n1nc(N)cc1C(=O)NCCN1CCOCC1 685936563 GVRKGOPJYVGCCS-UHFFFAOYSA-N 281.360 0.108 0 40 CCAB C[C@H]1CN(Cc2nc3c(cnn3C)c(=O)[nH]2)C[C@@H](C)O1 54417549 ZLRMEYDXQIFKQN-DTORHVGOSA-N 277.328 0.266 0 40 CCAB COc1ncccc1CNC(=O)N1CCC(O)CC1 89420727 VIFYLVOQTISXKM-UHFFFAOYSA-N 265.313 0.757 0 40 CCAB C[C@@H]([C@@H]1Cc2ccccc2O1)N(C)CCNS(C)(=O)=O 96483393 YDTOZSGHDBOEBB-FZMZJTMJSA-N 298.408 0.860 0 40 CCAB COCC[C@](C)(O)CNC(=O)c1snnc1C 190550437 TTWRGBPVDJVVKP-JTQLQIEISA-N 259.331 0.364 0 40 CCAB Nc1nc(=O)cc(-c2ccc(S(=O)(=O)O)cc2)[nH]1 5974199 YEOSAYUXPFBXOF-UHFFFAOYSA-N 267.266 0.266 0 40 CCAB Nc1nc(N)c2nc(-c3ccccc3)c(O)nc2n1 17289599 USTXKGPQJJRCTO-UHFFFAOYSA-N 254.253 0.957 0 40 CCAB in-vitro CC1CCN(C(=O)C2=CCN(S(C)(=O)=O)C2)CC1 19496699 ZEYXZOZAISBKTN-UHFFFAOYSA-N 272.370 0.447 0 40 CCAB Cc1ncnc(N2CC(Oc3ccnc(C(N)=O)c3)C2)c1C 1889096848 TXHFFYDVSXCICO-UHFFFAOYSA-N 299.334 0.855 0 40 CCAB COc1ncccc1-c1cnc(N2CCNC(=O)C2)nc1 2298048607 MTGFVKGJCHAMEH-UHFFFAOYSA-N 285.307 0.483 0 40 CCAB CN(CC(=O)NCC1(c2ccccc2)CC1)S(C)(=O)=O 46186081 RJOVSZFKDKCQLV-UHFFFAOYSA-N 296.392 0.726 0 40 CCAB CCn1nccc1C(=O)Nc1cnn(CC)c1C(N)=O 2782118 FSGJLOPXFVNHJU-UHFFFAOYSA-N 276.300 0.471 0 40 CCAB COCCNC(=O)N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O 84139574 UFSFBXIMDOLSTA-DTWKUNHWSA-N 266.363 0.096 0 40 CCAB CC[C@](NC(=O)[C@@H]1OCC[C@H]1C)(C(N)=O)C(C)C 97081650 JIUCTPGQZYEEDI-GIPNMCIBSA-N 256.346 0.818 0 40 CCAB CCOCCCNC(=O)c1c(C(=O)O)cnn1C 12357920 UUJARZYGAUHXCU-UHFFFAOYSA-N 255.274 0.275 0 40 CCAB Nc1nccnc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 22018766 GZAKHPTVLYQMRI-UHFFFAOYSA-N 270.252 0.481 0 40 CCAB CC[C@H](C)NC(=O)N(CCN(C)C)CCN(C)C 69971623 LBAOUEPJMNHXIY-LBPRGKRZSA-N 258.410 0.920 0 40 CCAB O=C(NCCN1CCOCC1)[C@H]1C[C@@H]2CC[C@@H]1C2 100470129 QAQUNHWXVGVPDJ-UPJWGTAASA-N 252.358 0.871 0 40 CCAB CN(Cc1nccn1C)C(=O)COC[C@H]1CCCO1 71904526 FOKGVAIDOKDANR-LLVKDONJSA-N 267.329 0.574 0 40 CCAB CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1NN 1401424 TXRZAEONSQNLIK-UHFFFAOYSA-N 269.257 0.014 0 40 CCAB C[C@H]1C[C@H]1C(=O)NCCC(=O)N(C)Cc1cnn(C)c1 25304064 UBHPUTJYDAARAV-CMPLNLGQSA-N 278.356 0.541 0 40 CCAB Nc1ccc(S(=O)(=O)NC2CCC(O)CC2)cc1 1621085 VKVIEHIBAUUKCF-UHFFFAOYSA-N 270.354 0.851 0 40 CCAB O=C(O)CN1CCN(C(=O)c2c(F)cccc2F)CC1 35680300 RAUJOQMVGWXKLL-UHFFFAOYSA-N 284.262 0.807 0 40 CCAB CCO[C@H](C)C(=O)NCCNC(=O)c1ccco1 58177904 NOLCGJLHAUONDT-SECBINFHSA-N 254.286 0.551 0 40 CCAB CNC(=O)c1cc(C)c(C)c(S(=O)(=O)NC)c1 44868110 NIHBYVDULPULKE-UHFFFAOYSA-N 256.327 0.571 0 40 CCAB CCN1C[C@H](C(=O)N[C@@H]2COc3ccccc3C2)CC1=O 58293607 PZSJHHBMLMSDPH-OLZOCXBDSA-N 288.347 0.975 0 40 CCAB Cc1ccoc1C(=O)NCCCN(C)S(C)(=O)=O 48342169 GVBHNFYUHYTTNY-UHFFFAOYSA-N 274.342 0.599 0 40 CCAB Cn1c(=O)n(CC(=O)NC[C@@H]2CCCO2)c2ccccc21 48301689 ZCPHPZBHDKAIIK-NSHDSACASA-N 289.335 0.635 0 40 CCAB Cc1cc(C(=O)NCCCn2cccn2)nc(N(C)C)n1 72241155 JPCLVRRDQSPARH-UHFFFAOYSA-N 288.355 0.868 0 40 CCAB Cc1cc(C)n(-c2ccc(SCC(N)=O)nn2)n1 11067552 MEMAGFWWPPKPAK-UHFFFAOYSA-N 263.326 0.857 0 40 CCAB Cc1ccc(Nc2nnc(CCC(=O)O)c(=O)n2N)cc1 27300585 MIMWHRWHZKSGQU-UHFFFAOYSA-N 289.295 0.421 0 40 CCAB COC[C@H](C)NC(=O)COc1ccc(C(=O)O)cc1 13034873 DMNLOIWMGWZQCZ-VIFPVBQESA-N 267.281 0.915 0 40 CCAB Nc1nc(N)nc(SCC(=O)c2ccc[nH]2)n1 13013973 OVRHVBFFCUOOIA-UHFFFAOYSA-N 250.287 0.339 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(C(=O)CO[C@H](C)CC)C1 92561893 IETRGEKTUBJYJM-GHMZBOCLSA-N 292.401 0.342 0 40 CCAB CNC(=O)NC(=O)CSc1nnc(OC(C)C)s1 49422756 ISALCIYDOYWMCM-UHFFFAOYSA-N 290.370 0.873 0 40 CCAB CC1(C)Cc2nc3ncn(CC(N)=O)c(=O)c3cc2CO1 13682290 CBIRMUIHILYTDC-UHFFFAOYSA-N 288.307 0.128 0 40 CCAB COC(=O)C1CCN(C(=O)CCNc2ncccn2)CC1 13731157 AKKVHNXLKLQKSK-UHFFFAOYSA-N 292.339 0.690 0 40 CCAB COc1ncccc1CNC(=O)N1CCCN(C)CC1 65439931 BPYYTDUTVRRBAT-UHFFFAOYSA-N 278.356 0.937 0 40 CCAB CN1CC(=O)N(C[C@@H](O)COc2ccccc2F)C1=O 65434773 KANKYZJOFKOOLL-SECBINFHSA-N 282.271 0.459 0 40 CCAB COC(=O)CN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O 5426086 REANOPYBYDBTLW-NSHDSACASA-N 274.276 0.549 0 40 CCAB Cc1noc(C)c1Cn1cnc2c1c(=O)n(C)c(=O)n2C 6553156 SONSWXMGYVNZCF-UHFFFAOYSA-N 289.295 0.087 0 40 CCAB O=C(Cn1c(=O)sc2ccccc21)Nc1nnn[nH]1 6661274 NGFWUDKNNSBYEY-UHFFFAOYSA-N 276.281 0.215 0 40 CCAB COc1ccc(C(=O)Nc2nnn(C)n2)cc1OC 16382726 MLCBYHSAPNUIIN-UHFFFAOYSA-N 263.257 0.480 0 40 CCAB Cc1ccc(S(=O)(=O)Cc2ncnn2C)nc1 81532521 QBHRYNRZSLECCU-UHFFFAOYSA-N 252.299 0.492 0 40 CCAB OCCN1CCN(Cc2noc(-c3cccs3)n2)CC1 69339158 QWMWTSRLLZUGDM-UHFFFAOYSA-N 294.380 0.908 0 40 CCAB NC[C@@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 70389437 AKHMRRZHDUYLRO-PWSUYJOCSA-N 262.309 0.349 0 40 CCAB Cc1cc(N)n(NC(=S)NC[C@@H]2CCCO2)c(=O)c1 9576089 YQWQXKPOWBWELV-VIFPVBQESA-N 282.369 0.336 0 40 CCAB Cc1cnn(C2CN(CC(=O)Nc3nnc(C)s3)C2)c1 71876784 KKUXPNONWFOMFK-UHFFFAOYSA-N 292.368 0.847 0 40 CCAB O[C@@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccccc1 71876542 CFNHCENOJSWHIG-GJZGRUSLSA-N 288.351 0.713 0 40 CCAB O=C(O)c1nccnc1C(=O)NCc1cccnc1 72405831 HUZDEAMUGQORPZ-UHFFFAOYSA-N 258.237 0.500 0 40 CCAB C[C@H]1C[C@@H](CNC(=O)NCCN2CCOCC2)CCO1 95457439 VBCACLGMDRYIFC-STQMWFEESA-N 285.388 0.433 0 40 CCAB C[C@@H]1CN(C(=O)c2cc[nH]n2)CCN1C(=O)c1cc[nH]n1 75178770 YEPFGKJMCILVOM-SECBINFHSA-N 288.311 0.120 0 40 CCAB CN1c2cnc(N)nc2[C@@H]2SC=C[C@@H]2S1(=O)=O 30714384 XDTHBKHGGQHODK-POYBYMJQSA-N 270.339 0.509 0 40 CCAB CCN(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 36646475 OIVGUJLRSRDVSO-UHFFFAOYSA-N 271.342 0.224 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)O 218530463 MJMSROPJBIXBPJ-NGZCFLSTSA-N 289.740 0.633 0 40 CCAB Cn1cc(S(=O)(=O)N2CCCn3nccc32)cn1 36619546 SXTPEUOHMPOADX-UHFFFAOYSA-N 267.314 0.216 0 40 CCAB C[C@H](NS(=O)(=O)c1cnn(C(C)(C)C)c1)C(=O)O 72226256 TXZNHOJGBIJQIJ-ZETCQYMHSA-N 275.330 0.390 0 40 CCAB CC(C)NC(=O)[C@@H]1CC(c2cnc(N(C)C)nc2)=NO1 226080142 IBYHULHAKANSBE-NSHDSACASA-N 277.328 0.560 0 40 CCAB CCCC[C@H](C)C(=O)NS(=O)(=O)c1cnnn1C 225725563 GVXPFOIEGLPNAO-QMMMGPOBSA-N 274.346 0.446 0 40 CCAB COC(=O)CCN1CCN(C(=O)c2ccco2)[C@@H](C)C1 96491191 KMXAALJQVVQNBO-NSHDSACASA-N 280.324 0.989 0 40 CCAB CC[C@H](CNS(N)(=O)=O)Oc1cccc(C)c1 96455469 CIAULRNITHWKJS-SNVBAGLBSA-N 258.343 0.946 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(C(=O)c1ncccn1)C2 247938870 HRNCVOSBSURVRF-SNVBAGLBSA-N 263.297 0.497 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NC[C@H]1CCCO1 243792569 QLPFCVOKIOZXPQ-IJLUTSLNSA-N 268.357 0.977 0 40 CCAB O=C(CCCn1ccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 257232550 GLIWHEPVGXGMIC-ZFWWWQNUSA-N 293.367 0.806 0 40 CCAB CN(CC(N)=O)CC(=O)N(C)Cc1cccc(Cl)c1 51826632 AHVNDHAPWGMLJH-UHFFFAOYSA-N 283.759 0.716 0 40 CCAB COCCC(=O)N1CCO[C@@H](c2nccc(C)n2)C1 257239015 HNNYCMKQWCXMNG-LLVKDONJSA-N 265.313 0.721 0 40 CCAB Cc1cc(N2CC(c3cc(O)nc(N)n3)C2)ncn1 257212964 CFPRMXHRUKUYFH-UHFFFAOYSA-N 258.285 0.467 0 40 CCAB CN(C)C(=O)C1CCN(C(=O)c2ccn(C)n2)CC1 257294832 QVXMKIXHOMKZJM-UHFFFAOYSA-N 264.329 0.361 0 40 CCAB O=C(Nc1nccs1)[C@H]1CN(c2cncnc2)CCO1 257242961 IEXMYFJCHNAEGA-SNVBAGLBSA-N 291.336 0.777 0 40 CCAB O=C(Cn1cncn1)Nc1ccccc1-c1ccc(=O)[nH]n1 90614012 HWTMQRUBYMACSJ-UHFFFAOYSA-N 296.290 0.667 0 40 CCAB COC(=O)C[C@@H]1CN(CCc2ccccn2)CCO1 83884687 ORYNGXDAYKTHDF-CYBMUJFWSA-N 264.325 0.888 0 40 CCAB Cn1cnnc1SCC(=O)NCCN1CCCCC1 12173340 XMTMCRYDOJRZFW-UHFFFAOYSA-N 283.401 0.509 0 40 CCAB COCCNC(=O)NC[C@H](CCSC)OC 1775969719 ICSUBYJSQHFETD-VIFPVBQESA-N 250.364 0.700 0 40 CCAB CC(=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1C(C)=O 5121125 KFNJPTNJWNEOGS-VLEAKVRGSA-N 262.265 0.104 0 40 CCAB CCCNC(=O)Cc1c(C)nc2nc(N)nn2c1C 14020762 BCCUVUZVQLFEMJ-UHFFFAOYSA-N 262.317 0.392 0 40 CCAB Cc1ccn(C[C@@H](C)C(=O)NCc2nccn2C)n1 19238020 CXVFOQYPIARIBF-SNVBAGLBSA-N 261.329 0.878 0 40 CCAB Cc1ccccc1NC(=O)CN[C@H]1CCS(=O)(=O)C1 20038699 HMGJBYPDZWBOMN-NSHDSACASA-N 282.365 0.710 0 40 CCAB C[C@H](Cc1cccs1)NC(=O)Cn1cnnn1 40074680 CDEAAJXWHYWCKP-MRVPVSSYSA-N 251.315 0.482 0 40 CCAB CN1C[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@@H]2C1=O 1565554240 VKCTXNDOFMKUPL-BDAKNGLRSA-N 258.268 0.578 0 40 CCAB CCOC[C@]12COC[C@H]1CN(C(=O)Cc1nc(C)no1)C2 1565543276 QARHPAZVAHMUMN-BXUZGUMPSA-N 295.339 0.432 0 40 CCAB O=S(=O)(N[C@@H]1CCCN(CCn2cccn2)C1)C1CC1 2086884399 MHYNXZZASWPKTE-GFCCVEGCSA-N 298.412 0.429 0 40 CCAB CN(C)c1ccnc(CNC(=O)c2cccnc2)n1 207978394 ZCANOPXFHRORBH-UHFFFAOYSA-N 257.297 0.868 0 40 CCAB O=C(NCCN1C(=O)COC1=O)c1ccc(F)cc1 575617220 UNZNRSUQHXIMAY-UHFFFAOYSA-N 266.228 0.534 0 40 CCAB C[C@](O)(CNC(=O)N1CCNC1=O)Cc1ccsc1 618255894 AIKWLGXREUBXGH-GFCCVEGCSA-N 283.353 0.776 0 40 CCAB C[C@H]1CO[C@H](C)CN1C(=O)CNC(=O)Cc1ccccc1 40499035 SZIBGCVJPVBUJC-QWHCGFSZSA-N 290.363 0.981 0 40 CCAB OCCN1CCN(C[C@@H](O)c2ccc(F)cc2F)CC1 51091342 DYPRZKKEGXVICP-CQSZACIVSA-N 286.322 0.608 0 40 CCAB Cn1nc(C(=O)Nc2ccc3c(c2)OCO3)ccc1=O 2618072 OOHGLZHLBFWUGI-UHFFFAOYSA-N 273.248 0.761 0 40 CCAB Cc1cc(NC(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)no1 32774404 VIOVFNVLFOQFSA-ZETCQYMHSA-N 294.267 0.119 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)CC[C@H]2CCCO2)CC1 69951563 WGXOZHYJGOWNBO-UONOGXRCSA-N 284.400 0.861 0 40 CCAB CC(=O)Nc1cccc(C(=O)O[C@H](C)C(N)=O)c1 7706877 PCDGLTWLFFBXHM-SSDOTTSWSA-N 250.254 0.676 0 40 CCAB CCCNC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1 8475966 LUJRFQQSBOJOIC-UHFFFAOYSA-N 286.353 0.743 0 40 CCAB CS(=O)(=O)NCCn1nc(-c2cccs2)ccc1=O 8736388 BIKDFLLXQPNNCU-UHFFFAOYSA-N 299.377 0.521 0 40 CCAB Cc1cc(C(=O)NC[C@@H](C(C)C)N2CCN(C)CC2)on1 42579772 WCCWWQRWRXXYLM-ZDUSSCGKSA-N 294.399 0.985 0 40 CCAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccncc1 102909872 KDIZNALQBXQYHX-VXGBXAGGSA-N 285.303 0.971 0 40 CCAB O=S1(=O)CC=C(NC(=S)OCCCCCCO)C1 100850314 NOEOPHVJTVBPPR-UHFFFAOYSA-N 293.410 0.743 0 40 CCAB COc1ccc(C(=O)N2CCO[C@H](C(=O)O)C2)c(OC)c1 43700482 MHMISWPSGLORPD-LBPRGKRZSA-N 295.291 0.629 0 40 CCAB O=C(Nc1cnn(Cc2ccccc2)c1)[C@H]1C[C@H](O)CN1 37770095 HKFSKMAHYYEBKX-UONOGXRCSA-N 286.335 0.593 0 40 CCAB CNc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O 101690097 MTEBPJYQAXSKKJ-UHFFFAOYSA-N 271.320 0.651 0 40 CCAB O=C(COC(=O)c1cnccn1)NCCc1ccccc1 3250928 APBYCCNDMYDAPM-UHFFFAOYSA-N 285.303 0.992 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)C2(N)CCCCC2)C1 37815214 LYMDMNCBJBTISM-GFCCVEGCSA-N 267.373 0.775 0 40 CCAB O=C(N[C@H](CO)[C@@H](O)c1ccccc1)C(F)(F)F 60235421 LPJNCQSUGYGKMQ-BDAKNGLRSA-N 263.215 0.759 0 40 CCAB Cc1c(C(=O)N2CCNC(=O)C2)cnn1C(C)(C)C 44959796 YSPKYJHINOZHBS-UHFFFAOYSA-N 264.329 0.519 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CCC(N)=O)cc1 28208291 FEKHRJXZZRDNSZ-UHFFFAOYSA-N 256.327 0.355 0 40 CCAB CN(CC(=O)NCc1cc2ccccc2o1)S(C)(=O)=O 48301677 KOKALHIHSCJYCF-UHFFFAOYSA-N 296.348 0.940 0 40 CCAB C[C@H](Sc1nnnn1C)C(=O)N1C[C@@H](C)O[C@H](C)C1 12984138 BGZXCIYWFOXEHZ-HLTSFMKQSA-N 285.373 0.327 0 40 CCAB CNC(=O)NC(=O)CN1CCCN(C(C)(C)C)CC1 49491806 WOOMNWUCIUJYNK-UHFFFAOYSA-N 270.377 0.248 0 40 CCAB C[C@@H](NC(=O)c1cn(C2CCNCC2)nn1)[C@@H]1CCCO1 71215412 JIIODNTUWJZWJO-MFKMUULPSA-N 293.371 0.500 0 40 CCAB CN1CC2=C(C1=O)[C@H](c1cccc(F)c1)NC(=O)N2 4776247 BBOUHDGOZSCMPC-NSHDSACASA-N 261.256 0.906 0 40 CCAB CCC1(CC)CC(=O)N(CCC(=O)NC(N)=O)C1=O 69367513 LTCSTMPWHQXJIF-UHFFFAOYSA-N 269.301 0.137 0 40 CCAB COCCNC(=O)CNc1ncnc2sccc12 8328834 HWUAPCCTOWVQRZ-UHFFFAOYSA-N 266.326 0.866 0 40 CCAB CCc1nsc(N2CCN(C[C@H](O)COC)CC2)n1 96441691 FZKSPUDSJCDUFJ-JTQLQIEISA-N 286.401 0.230 0 40 CCAB CC(C)CCO[C@@H]1CCN(C(=O)[C@H]2CCC(=O)N2)C1 84510703 DOACVXXSYOZVGJ-VXGBXAGGSA-N 268.357 0.929 0 40 CCAB CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)(C)C 34520134 SUFUXERBHBKUOK-VHSXEESVSA-N 257.378 0.637 0 40 CCAB CC(=O)N[C@@H]1CCCN([C@H](C(N)=O)c2ccc(F)cc2)C1 95952524 ZEAJEMZCYHCQEC-KGLIPLIRSA-N 293.342 0.953 0 40 CCAB CCC[C@](C)(CO)NC(=O)NCCN1CCOCC1 75093351 WSPLWDSSUIOKQS-CYBMUJFWSA-N 273.377 0.169 0 40 CCAB CCCC[C@@H]1C(=O)NCCN1C(=O)C1=NN(C)C(=O)CC1 75106121 KTRMRJIXSXZBSU-LLVKDONJSA-N 294.355 0.112 0 40 CCAB CCCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 89960212 JWBUFKYKBYQELZ-VXGBXAGGSA-N 260.403 0.638 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCS(=O)(=O)C1 32780955 ZNTXZSYJYCBULK-ZJUUUORDSA-N 291.369 0.125 0 40 CCAB Cc1nn(C)c2c(=O)n(C)c(N3C[C@H](C)O[C@@H](C)C3)nc12 32651376 FQGQQCJWTRJMTI-IUCAKERBSA-N 291.355 0.589 0 40 CCAB NCC(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)C1 79392789 OAPDFULMAFAUJY-LBPRGKRZSA-N 277.324 0.472 0 40 CCAB C[C@@H]1CCCCN1C(=O)NCCNC(=O)c1ccn[nH]1 181689543 RQJNWWVIEYABSJ-SNVBAGLBSA-N 279.344 0.724 0 40 CCAB CN(C)C(=O)CN1C(=O)CC2(CCCCC2)C1=O 36395679 HTJCWIVVQSDABB-UHFFFAOYSA-N 252.314 0.784 0 40 CCAB Cc1c(CNS(=O)(=O)c2cnn(C(C)C)c2)cnn1C 72239164 BGKPBPFXPGZISY-UHFFFAOYSA-N 297.384 0.984 0 40 CCAB CC1=CCC[C@H](C)[C@@H]1CN1CCN2C(=O)C(=O)NC[C@@H]2C1 191081008 FYXURWJCLNMXEB-BFHYXJOUSA-N 291.395 0.621 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1cc2ccccc2n1C 195554034 TXIYYDPYCHQORM-FZMZJTMJSA-N 273.336 0.895 0 40 CCAB COCC(=O)N1CCC[C@]2(CCCN2S(C)(=O)=O)C1 96215138 DVISJNACTFVMLD-LBPRGKRZSA-N 290.385 0.049 0 40 CCAB COCCN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1=O 96244986 PYGHAAJDZNUSEJ-MNOVXSKESA-N 262.313 0.018 0 40 CCAB COCCN1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1=O 96244990 CHVSBOLEWROMKU-NEPJUHHUSA-N 294.376 0.925 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC[C@@H]2Cn2cccn2)c1 257260112 LBIQYEPYPFJJAJ-LLVKDONJSA-N 295.368 0.470 0 40 CCAB CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)CC1CC1 257313243 URNSPPKHWROUJN-OAHLLOKOSA-N 288.351 0.840 0 40 CCAB CNC(=O)C[C@@H]1CN(Cc2ccncc2)Cc2ccnn21 585112202 MWXYEWKJZABMSK-CQSZACIVSA-N 285.351 0.971 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)c2ncccn2)cc1 56906722 YDYSZWAONYDHSM-UHFFFAOYSA-N 278.293 0.376 0 40 CCAB Cc1cc(N2C[C@H]3C(=O)NC(=O)[C@H]3C2)nc(C2CC2)n1 1458396072 CQXABZYTPGQGNX-AOOOYVTPSA-N 272.308 0.371 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)N1CCCN(C)CC1 65415590 YRURDMQKMIKVOM-LBPRGKRZSA-N 265.361 0.619 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)N1CCOC[C@H]1C(=O)O 88375181 AGHDOTBMBHPDGE-JQWIXIFHSA-N 279.292 0.766 0 40 CCAB CNC(=O)[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 5525915 JNWRKVPMVWXNJP-NWDGAFQWSA-N 278.308 0.504 0 40 CCAB CNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)[nH]1 15444127 QENBDOWTUYFQAQ-UHFFFAOYSA-N 252.661 0.574 0 40 CCAB Cn1ccnc1CNC(=O)c1nn(C)c(=O)c2ccccc12 19291517 LVJPVNOLQZLXEE-UHFFFAOYSA-N 297.318 0.597 0 40 CCAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)O)C1=O 22147530 AHGHVVOXDHGYMK-LBPRGKRZSA-N 284.218 0.816 0 40 CCAB in-vitro COc1ccc(C[C@@H](O)CN2CCOCC2)cc1 22027632 HHRLBIOIDVVGOR-CYBMUJFWSA-N 251.326 0.931 0 40 CCAB in-vitro CS(=O)(=O)N1CCCN(C(=O)c2ccoc2)CC1 24779589 VVDWPIZMCIQLMY-UHFFFAOYSA-N 272.326 0.387 0 40 CCAB COc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2)cc1OC 36750329 VRMMKXSPUIXDNT-MNOVXSKESA-N 280.324 0.043 0 40 CCAB CNC(=O)CON1CC1(C(F)(F)F)C(F)(F)F 4524702 BCACRRQJQQITLG-UHFFFAOYSA-N 266.141 0.843 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)c1cc[nH]c1)CC2 2055713576 JAQNYZBYFFKQKQ-SNVBAGLBSA-N 277.324 0.524 0 40 CCAB Cc1ccc(C(=O)N[C@@H]2CCc3n[nH]c(=O)cc3C2)cn1 225786869 HUMLIZHDMMVXPA-GFCCVEGCSA-N 284.319 0.761 0 40 CCAB Cc1cc(C)n2nc(CC(=O)NCC(F)(F)F)nc2n1 31613928 ARWPWXADGUVJPI-UHFFFAOYSA-N 287.245 0.962 0 40 CCAB CS(=O)(=O)NC[C@@](O)(c1ccoc1)c1ccco1 390829467 ZFKDVZNBKGTWIH-LLVKDONJSA-N 271.294 0.658 0 40 CCAB COC(=O)CCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 40415151 KSZFCFZPDNDWEE-JTQLQIEISA-N 282.340 0.457 0 40 CCAB Cc1cc(C(=O)N2CCN(C(=O)N(C)C)CC2)on1 31507287 YTBNKRHXTYDBNY-UHFFFAOYSA-N 266.301 0.422 0 40 CCAB Cn1ccnc1SCC(=O)NC[C@@H]1CCCO1 31866608 FYNGBUSWQSOKLC-VIFPVBQESA-N 255.343 0.807 0 40 CCAB O=S(=O)(NC[C@H]1COc2ccccc2O1)c1cn[nH]c1 40808941 ZPTDRHCISSXSTI-VIFPVBQESA-N 295.320 0.528 0 40 CCAB COc1cc(CCC(=O)OCC(N)=O)cc(OC)c1OC 2633854 QBEJILYTUAQGQB-UHFFFAOYSA-N 297.307 0.674 0 40 CCAB COCCn1nc(C(=O)Nc2cc(C)ccn2)ccc1=O 32784258 MPXQRNHAJYLFLT-UHFFFAOYSA-N 288.307 0.845 0 40 CCAB Cc1nnc(SCC(=O)Nn2cnnc2)s1 2329762 PQNSHKHRBDKLMQ-UHFFFAOYSA-N 256.316 0.300 0 40 CCAB CCCC[C@](O)([C@@H](NC=O)C(=O)OC)C(F)(F)F 3194834 SCBLWFHVCZXNOX-CBAPKCEASA-N 271.235 0.758 0 40 CCAB Cc1nn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)c(=S)n1C 4690130 AYYZZHSYJJJJME-YEPSODPASA-N 255.299 0.515 0 40 CCAB COCCC1(CNS(=O)(=O)N(C)C)CCCC1 83851269 QWZFKAGMDOPLQC-UHFFFAOYSA-N 264.391 0.979 0 40 CCAB O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1C(=O)O 57353671 YBMMSMNJLDXLRC-UHFFFAOYSA-N 291.219 0.435 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@H]1[C@@H]3CC[C@H](O3)[C@@H]21 104044114 WTLDTKSKWKRNQO-KHGRSUSJSA-N 280.276 0.204 0 40 CCAB C[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C1CC1 23040350 MLYMXTPLCOQXNV-ZMLRMANQSA-N 276.336 0.852 0 40 CCAB O=C(CCn1cnc2ccccc2c1=O)Nc1nc[nH]n1 23141333 MEWDECDIFMGIAW-UHFFFAOYSA-N 284.279 0.543 0 40 CCAB NS(=O)(=O)c1cc(C(=O)O)cc2cccnc12 58041564 KFOWCJOEUUFESF-UHFFFAOYSA-N 252.251 0.580 0 40 CCAB C[C@@H](C(=O)N1CCC[C@H](n2cncn2)C1)n1cccn1 72234851 YIQPUVHJWZDAEC-RYUDHWBXSA-N 274.328 0.899 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)[C@H]2Cc3ccccc3O2)C1 62117459 YBEUCOABUIIXCS-CMPLNLGQSA-N 261.277 0.923 0 40 CCAB COc1ccc(CNC(=O)C(=O)NCCCCCO)cc1 170343681 GHPNIVKKCOWAFJ-UHFFFAOYSA-N 294.351 0.590 0 40 CCAB C[C@@H](NC(=O)Cc1ccc2c(c1)OCCO2)C(=O)O 82572512 UYSLHJQDSFKRLG-MRVPVSSYSA-N 265.265 0.590 0 40 CCAB C[C@H](NC(=O)C1=NN(C)C(=O)CC1)[C@H]1CCCO1 27883160 SKIRSUOWJXIZPZ-WCBMZHEXSA-N 253.302 0.278 0 40 CCAB COCCCNC(=O)C(=O)Nc1cccc(OC)c1 2361424 ZHCHQMWLJTVDGM-UHFFFAOYSA-N 266.297 0.786 0 40 CCAB COC(=O)CNc1cc(S(=O)(=O)N(C)C)ccc1C 48392402 CJNGXFCPOWNSBW-UHFFFAOYSA-N 286.353 0.830 0 40 CCAB O=C1C=C(Nc2cccc(F)c2)C(=O)N1CCO 11613097 MVOVJDNKBFDRRV-UHFFFAOYSA-N 250.229 0.483 0 40 CCAB CCN(CC(=O)NN1CC(=O)NC1=O)c1ccccc1 65043045 KGUJVHDYDNMGLH-UHFFFAOYSA-N 276.296 0.096 0 40 CCAB COC[C@@H](C)NC(=O)c1cnc2cc(C)ccn2c1=O 65434457 ISLAISLXRZTRHN-SNVBAGLBSA-N 275.308 0.768 0 40 CCAB CN(C)[C@H](CNC(=O)[C@H]1CCC(=O)N1)c1ccco1 65428992 LQDAQJNCXGLHEV-NXEZZACHSA-N 265.313 0.277 0 40 CCAB CCOC(=O)NCCC(=O)Nc1ccc[nH]c1=O 65592785 AMXVXDYMRFRGSR-UHFFFAOYSA-N 253.258 0.450 0 40 CCAB Nc1cccc(S(=O)(=O)N2CCC(O)CC2)c1 22213833 RKQBAQBLRVGWLQ-UHFFFAOYSA-N 256.327 0.414 0 40 CCAB COc1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 6670322 LPXQGRLCRCZNNA-WCBMZHEXSA-N 298.389 0.555 0 40 CCAB C[C@H](Sc1nnnn1-c1ccccc1)C(=O)NC(N)=O 6929004 NTYNECPFHDXUBS-ZETCQYMHSA-N 292.324 0.338 0 40 CCAB CC(=O)NC(=O)CSc1nnnn1-c1ccccc1C 9254691 WJUZQJAEKAMGQE-UHFFFAOYSA-N 291.336 0.726 0 40 CCAB C[C@@H](Sc1nnnn1C(C)(C)C)C(=O)N1CCOCC1 9315971 QAZCOQCIAUZXTC-SECBINFHSA-N 299.400 0.768 0 40 CCAB c1ccc(-n2cncn2)c(CN[C@@H]2CCc3ncnn3C2)c1 69538523 SKGBTPTURSPLSD-CYBMUJFWSA-N 295.350 0.963 0 40 CCAB CNC(=O)[C@H](CC(C)C)NC(=O)CCn1cccn1 69519666 BCJPFEOORXWSEX-NSHDSACASA-N 266.345 0.550 0 40 CCAB COc1ccccc1[C@H]1C[C@H]1NC(=O)c1n[nH]c(=O)[nH]1 69631078 DFZYSJLEVZLNEG-RKDXNWHRSA-N 274.280 0.393 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1 69771713 HPZXEUFHBWKESC-STQMWFEESA-N 284.400 0.574 0 40 CCAB O=C(NCc1noc(-c2ccco2)n1)c1ccc[nH]c1=O 71842095 CRPMRYLYHZDEJX-UHFFFAOYSA-N 286.247 0.948 0 40 CCAB COCCn1c(NN)nc2cc(OC)c(OC)cc2c1=O 408712737 MFFBSPYTNRFZRQ-UHFFFAOYSA-N 294.311 0.346 0 40 CCAB O=c1c2[nH]c3ccccc3c2ncn1CCN1CCNCC1 20841387 VBKFEIBIJJXFEU-UHFFFAOYSA-N 297.362 0.783 0 40 CCAB CCN1CCN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)CC1 32901356 JNORFRYNXJQXOH-NSHDSACASA-N 265.357 0.161 0 40 CCAB CC(C)N(CC(=O)N1CCOCC1)C1CCOCC1 77322871 HGESYGKJGILYFA-UHFFFAOYSA-N 270.373 0.735 0 40 CCAB Nc1ncc(CN[C@@H](Cc2ccccc2)C(=O)O)cn1 218759060 GUHDTUQZRZNZDJ-LBPRGKRZSA-N 272.308 0.844 0 40 CCAB CCOC(=O)CCC(=O)N1CCN(CC)C(=O)C1(C)C 188107165 WQTAVQWTHNHCHM-UHFFFAOYSA-N 284.356 0.799 0 40 CCAB CC(C)(C)OC(=O)N[C@]1(CN)C[C@H]1S(C)(=O)=O 217959329 QDPBUPFHJMKGPK-XCBNKYQSSA-N 264.347 0.026 0 40 CCAB CS(=O)(=O)c1ncc2c(n1)C[C@H](C(F)F)CC2=O 217650212 JYBXSONXUBDTGA-YFKPBYRVSA-N 276.264 0.890 0 40 CCAB COc1cc([C@@H]2CNC(=O)[C@@H]2C(=O)O)cc2c1OCO2 66091624 KUIHYLLMOPUJSJ-OIBJUYFYSA-N 279.248 0.338 0 40 CCAB Cn1c(=O)n(CC(=O)N2CCCCC2)c2cccnc21 72373618 KRWVCZXVSTWFKT-UHFFFAOYSA-N 274.324 0.748 0 40 CCAB O=C(C[C@@H]1NC(=O)c2ccccc21)Nc1nnc[nH]1 79491708 WAEWKEDGIJTNCO-VIFPVBQESA-N 257.253 0.618 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CO 218545162 HRSUERBBNBWIPD-SRVKXCTJSA-N 273.329 0.416 0 40 CCAB CN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O 96077118 XXRKSFCTWDTDDL-UHFFFAOYSA-N 275.356 0.219 0 40 CCAB COCCN1CCOCC12CCN(Cc1cc[nH]n1)CC2 96074620 KQOWWNXPBPUTFW-UHFFFAOYSA-N 294.399 0.723 0 40 CCAB COc1ccc(C2=N[C@@]3(CCCNC3)NC2=O)cc1 96516421 UGCXIOYOCHJHGP-AWEZNQCLSA-N 259.309 0.694 0 40 CCAB CC(C)C(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(C)C)C2 514288574 CUNYIDRBLHFTAL-UONOGXRCSA-N 295.427 0.383 0 40 CCAB biogenic,in-vitro CN(C)Cc1ccccc1CNC(=O)[C@@]1(C)CNCCO1 257294265 QTHLKSXGDLBEFX-MRXNPFEDSA-N 291.395 0.743 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccsc2)C1 257206668 BELHAPLXJGTBQM-NSHDSACASA-N 281.381 0.498 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)CCC(=O)O)[C@H]1O 257304076 SJYWXSGESBTTOY-KBVBSXBZSA-N 259.302 0.238 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@H]1COCCN1C(=O)C1CC1 257253267 JYEVEOWKXOLFLZ-SECBINFHSA-N 299.352 0.123 0 40 CCAB COc1cccc(O[C@@H]2C[C@@H](NC(C)=O)[C@H](O)[C@H]2O)c1 257326541 WXOXUVMYLULETJ-MQYQWHSLSA-N 281.308 0.073 0 40 CCAB Cc1nc([C@H]2COCCN2)cc(N2CCC(O)CC2)n1 257269377 MPSGXARUBJQCJL-CYBMUJFWSA-N 278.356 0.407 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)CN2CCCC2=O)n1 257220660 DLPUHNHZTJFJLZ-LLVKDONJSA-N 292.339 0.240 0 40 CCAB COC(=O)COc1ccc(NC(=O)OCCO)cc1 92745902 KYGYFRZTACUJIC-UHFFFAOYSA-N 269.253 0.779 0 40 CCAB CCc1ncnc(N[C@@H]2C[C@H](C(=O)O)C[C@H]2O)c1F 662897837 YFUHYVIIKAMFJU-NBEYISGCSA-N 269.276 0.814 0 40 CCAB CCN(C(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(OC)nc1 67655794 UKILUSWJEVEGPF-JTQLQIEISA-N 298.364 0.878 0 40 CCAB CCOCCN1CCN([C@@H]2CCOC2=O)C[C@@H]1CC 69819210 WQVPUQWRHAFZTK-QWHCGFSZSA-N 270.373 0.735 0 40 CCAB COc1cc(C(=O)NC[C@](C)(O)C(=O)O)cc(OC)c1C 90275087 QGHXVTNLCOXHTD-AWEZNQCLSA-N 297.307 0.578 0 40 CCAB O=C(Nc1cnn([C@@H]2CCOC2)c1)[C@H]1CCOC1 96123200 JRXKDQPLFTZJOT-GXSJLCMTSA-N 251.286 0.820 0 40 CCAB NC(=O)C(Sc1nc2ccccc2s1)C(N)=O 5949202 KJZLSESMDLKOQA-UHFFFAOYSA-N 267.335 0.728 0 40 CCAB O=S(=O)(C1CC1)N1CC(Oc2nccs2)C1 206922246 INQCAVOMBCGRMI-UHFFFAOYSA-N 260.340 0.698 0 40 CCAB CCOCC(=O)NCC1CCN(c2ncc(F)cn2)CC1 252509261 YIQDTEQJNDUSKO-UHFFFAOYSA-N 296.346 0.985 0 40 CCAB Cc1ccc(O[C@H]2CCN(S(=O)(=O)N(C)C)C2)nc1 238863625 LGGNRKMDEXLZLA-NSHDSACASA-N 285.369 0.650 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)NCc1ccccc1 172610741 LSYYFOXWDLJZKZ-UHFFFAOYSA-N 270.354 0.584 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(Cc3ccncc3)C[C@@H]21 2037980666 DEZXUBGAUYYNDF-KBPBESRZSA-N 275.352 0.761 0 40 CCAB O=C(N[C@@]12CC[C@H](O)[C@H](SC1)[C@@H]2O)c1ccccc1 100230795 TWFRZCLIGNYBCR-MNXVOIDGSA-N 279.361 0.786 0 40 CCAB Cn1cc(-c2nccnc2CNC(=O)Cn2cccn2)cn1 575618615 DJKANRXFMKPDNU-UHFFFAOYSA-N 297.322 0.390 0 40 CCAB O=C(c1nnn[nH]1)c1c(O)c2cccc3c2n(c1=O)CC3 101492424 WFPDWJZYGZUNQV-UHFFFAOYSA-N 283.247 0.007 0 40 CCAB CCN1CCN(C(=O)c2ccc(N)cc2C(=O)O)CC1 386761 XGUVNDRKYMXWPG-UHFFFAOYSA-N 277.324 0.745 0 40 CCAB Cc1ccc(-n2nc(CO)c(C(=O)NC[C@H](C)O)n2)cc1 21172570 PXVPNENRPDIIPL-JTQLQIEISA-N 290.323 0.179 0 40 CCAB CCNC(=O)NC(=O)Cn1cc(C(F)(F)F)ccc1=O 3516435 TXQVMUVWWNLBIR-UHFFFAOYSA-N 291.229 0.713 0 40 CCAB CC(C)(C)OC(=O)NC[C@@H](O)CC[C@H](N)C(=O)O 4899670 OOAMGZCSNWGRDG-YUMQZZPRSA-N 262.306 0.064 0 40 CCAB CNC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 6300251 AOTMODJCOMTQJO-JTQLQIEISA-N 270.354 0.896 0 40 CCAB Cc1cc(C(=O)NCCNC(=S)NC2CC2)nn1C 2741142 MDGQEJNGWCTCBA-UHFFFAOYSA-N 281.385 0.085 0 40 CCAB NC(=O)CCCNC(=O)NCCOc1cccc(F)c1 41525735 LWPJKDHAQVWKSW-UHFFFAOYSA-N 283.303 0.769 0 40 CCAB O=S(=O)(Nc1nnc[nH]1)c1ccc2c(c1)OCCCO2 61844930 QVNMQZYBZJLDLG-UHFFFAOYSA-N 296.308 0.767 0 40 CCAB C[C@H]1CN(C(=O)c2cnc3n(c2=O)CCS3)C[C@@H](C)O1 22836153 KUDDQKZBOOIIRY-DTORHVGOSA-N 295.364 0.598 0 40 CCAB CCN(CCO)C(=O)c1cn(Cc2ccccc2)nn1 97177265 GVIBBZINFNZTBA-UHFFFAOYSA-N 274.324 0.781 0 40 CCAB CC(C)N1C[C@@H](C(=O)N[C@@H]2CCc3nccn3C2)CC1=O 97197925 OTNFCWZRNTWLRH-NWDGAFQWSA-N 290.367 0.571 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](C)C2)c1 44896632 DOANHPAZFSOPMN-JTQLQIEISA-N 298.364 0.456 0 40 CCAB CCCC[C@H](NC(N)=O)C(=O)N1CCC2(CC1)OCCO2 58419926 IQFRTDHOKKOEBS-NSHDSACASA-N 299.371 0.579 0 40 CCAB CC1CCN(C[C@@H](O)CN2CCN(C[C@@H](C)O)CC2)CC1 69968332 XFLYNNSUXXFBEO-HZPDHXFCSA-N 299.459 0.078 0 40 CCAB Nc1nnnn1CC(=O)c1ccc(Br)cc1 18200676 AFIVSGFGFBLNMJ-UHFFFAOYSA-N 282.101 0.901 0 40 CCAB O=C(NC1CCNCC1)[C@H]1COc2ccccc2O1 19280994 WOXDUOSVAHUWNS-CYBMUJFWSA-N 262.309 0.695 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)NCCCn2cccn2)C1 65565484 DONCXFFLOJJJQJ-CYBMUJFWSA-N 293.371 0.583 0 40 CCAB CC[C@@H](C)NC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 6679509 HMDIWVURPZFCQU-MRVPVSSYSA-N 295.364 0.676 0 40 CCAB C[C@@](O)(CNS(=O)(=O)c1cc(F)cc(F)c1)C(=O)O 90276800 LJAJFKILYIAPLR-SNVBAGLBSA-N 295.263 0.079 0 40 CCAB O=S(=O)(NCc1cccnc1)N1CCCCC1 7504439 QWPHTEBXNAQOLE-UHFFFAOYSA-N 255.343 0.902 0 40 CCAB CN(C)C(=O)CN(C)c1nnnn1-c1ccccc1 7981552 OALADHNIXUUCJT-UHFFFAOYSA-N 260.301 0.187 0 40 CCAB CN(C)S(=O)(=O)N[C@H](C(=O)O)c1ccccc1 19801167 MUTRXQQBPVUYRA-VIFPVBQESA-N 258.299 0.208 0 40 CCAB COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)Cc2nnn(C)c21 91303205 VHWGXLJQQLURGI-QMMMGPOBSA-N 296.327 0.822 0 40 CCAB O=C1NCCN1C1CCN(c2ncnc3c2CCC3)CC1 69393656 VCGGKHXXVPALRM-UHFFFAOYSA-N 287.367 0.959 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cn1 17638031 LBTKAMBTBLFPHV-SECBINFHSA-N 270.310 0.007 0 40 CCAB C[C@H]1CN(C2CCN(CC(=O)NC3CC3)CC2)CCO1 71997622 KPRWSDFLPQXKKG-LBPRGKRZSA-N 281.400 0.450 0 40 CCAB Cc1n[nH]c(Nc2ccc(O)c(C(=O)O)c2)nc1=O 73647935 PTNGTUYGFCQALT-UHFFFAOYSA-N 262.225 0.621 0 40 CCAB NC(=O)C1(NC(=O)c2ccn(-c3cccc(F)c3)n2)CC1 79104412 KPVYMYAFSPFOKN-UHFFFAOYSA-N 288.282 0.759 0 40 CCAB CN(C)CCNC(=O)CCc1nc2ncccc2[nH]1 79496820 PIFCEHPZVQMSGU-UHFFFAOYSA-N 261.329 0.568 0 40 CCAB COC[C@H](C)CN(C)C[C@@H]1CCCN(S(C)(=O)=O)C1 85859281 FXGSTDGQLPGAMF-OLZOCXBDSA-N 292.445 0.872 0 40 CCAB CN1CCc2ncnc(N3CCC(N(C)C)CC3)c2C1 65476342 NXOBOOIOGCFQMZ-UHFFFAOYSA-N 275.400 0.995 0 40 CCAB C[C@H]1CN(C(=O)c2ccncc2)CCN1CC(C)(C)O 188643648 ARBSCKGAWSZLAQ-LBPRGKRZSA-N 277.368 0.999 0 40 CCAB Cc1ccc([C@@]2(CCC(=O)O)NC(=O)NC2=O)cc1 71588461 AHFQZXFTRAYNGJ-CYBMUJFWSA-N 262.265 0.895 0 40 CCAB CCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C 39271059 MNMDZSAWTQOEHX-IUCAKERBSA-N 259.302 0.920 0 40 CCAB CC(=O)N1CCC(Cn2cc(C(=O)N(C)C)cn2)CC1 72356752 ZCLRBJZFUYNWAP-UHFFFAOYSA-N 278.356 0.843 0 40 CCAB CC[C@H](C)NS(=O)(=O)c1cc(C(N)=O)n(C)c1 32770506 GQLJEFYJGABOEJ-ZETCQYMHSA-N 259.331 0.201 0 40 CCAB CCOC[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218016964 XWFDPLGRPJXWEH-FRRDWIJNSA-N 269.366 0.931 0 40 CCAB CCCN1CCN(C(=O)Cc2nonc2C)CC1 72397968 VDDJXDJKMBBWOX-UHFFFAOYSA-N 252.318 0.475 0 40 CCAB NC(=O)[C@H](NCCO)c1ccc(Br)cc1 70453692 FNKMASUJKUVOHN-SECBINFHSA-N 273.130 0.557 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](c2cc[nH]n2)C1 72385994 FRXNEPLPDJYLQK-JTQLQIEISA-N 295.368 0.630 0 40 CCAB O=C(NCc1ccncc1)C(=O)Nc1c[nH]ccc1=O 44920848 QMZBGVTZGVNXLB-UHFFFAOYSA-N 272.264 0.025 0 40 CCAB COc1cccc(OCC(=O)NCCN2CCOCC2)c1 48384572 UFJIOTVHXQMULU-UHFFFAOYSA-N 294.351 0.522 0 40 CCAB O=C(O)[C@@H]1CCN(c2cc(-n3cccn3)ncn2)C1 96517245 LEJSXGNDENHFPO-SECBINFHSA-N 259.269 0.573 0 40 CCAB CCOCCCNC(=O)N[C@@H]1CCN(c2cnn(C)c2)C1 96410451 ZQALZNKIMARLDN-GFCCVEGCSA-N 295.387 0.725 0 40 CCAB C[C@]1(C(=O)NCCO)CC(c2ccccc2F)=NO1 96192657 DLSDUQJJNHSHDD-CYBMUJFWSA-N 266.272 0.817 0 40 CCAB CNC(=O)CN1CC[C@@]12CCN(C(=O)c1cccn1C)C2 96076013 IQJZRVHKVGLLIL-OAHLLOKOSA-N 290.367 0.062 0 40 CCAB CN(C)c1nccc(N2CCOC[C@]3(CCCNC3)C2)n1 96090316 BFTSMVFPVZADNH-HNNXBMFYSA-N 291.399 0.749 0 40 CCAB COC[C@]1(CN)C[C@H]2[C@@H](C1)[C@@H]1CS(=O)(=O)C[C@H]21 242548070 LBJYEWVUWWONEY-KUZKSGFYSA-N 259.371 0.279 0 40 CCAB COC[C@@H](O)CN1CCCC[C@@H](N2CCN(C)CC2)C1 182901546 FLOHYDCWSPRKIA-CABCVRRESA-N 285.432 0.096 0 40 CCAB O=C1CCCN1C[C@@H]1CO[C@@H]2CN(C(=O)C3CCC3)C[C@@H]21 575406180 XRDZCECULTVMQC-MGPQQGTHSA-N 292.379 0.882 0 40 CCAB CO[C@H]1CN(c2cnccn2)C[C@@H]1CC(=O)N(C)C 585277879 YTIYKPAMXCQXHW-QWRGUYRKSA-N 264.329 0.406 0 40 CCAB COC(=O)C1(NC(=O)c2ccc(=O)[nH]c2)CCCCC1 48809773 VMJHFCLNZNXYFX-UHFFFAOYSA-N 278.308 0.981 0 40 CCAB Cc1nnc([C@H](C)N2CCc3nn(C)c(=O)cc3C2)o1 72302296 RFAPKSPKGKKDNK-QMMMGPOBSA-N 275.312 0.591 0 40 CCAB Nc1cc(Br)cc(S(N)(=O)=O)c1 169809224 OMHCJSZERNZPJB-UHFFFAOYSA-N 251.105 0.679 0 40 CCAB Cc1cccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c1 5018773 PJGYFFLHRWWMPA-UXBLZVDNSA-N 260.249 0.972 0 40 CCAB CS(=O)(=O)N[C@H]1CC[C@H](Oc2cnccn2)CC1 245070543 QOJXRHQLPLUDTI-MGCOHNPYSA-N 271.342 0.716 0 40 CCAB CCn1c(CCNC(=O)N2CCOCC2)nnc1SC 5001741 YZEWKVCYWROTGX-UHFFFAOYSA-N 299.400 0.604 0 40 CCAB Cc1ccc2c(c1)[nH]c(=S)n2C=C(C(N)=O)C(N)=O 5504094 BSQQIZZBCZIJPP-UHFFFAOYSA-N 276.321 0.819 0 40 CCAB O=C(NC[C@H]1CCCO1)c1cc(F)ccc1-n1cnnn1 12391264 VFTMXDVQFSCGOR-SNVBAGLBSA-N 291.286 0.710 0 40 CCAB COc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(OC)c1O 8109350 GMJHBUFKRFRYTI-BAQGIRSFSA-N 291.263 0.511 0 40 CCAB COC[C@@H](O)CN1CCN(Cc2ccc(OC)cc2)CC1 19364621 QCDGKUWRGUYQRJ-HNNXBMFYSA-N 294.395 0.820 0 40 CCAB Cn1cc(S(=O)(=O)N2CC(OCC(F)(F)F)C2)cn1 390831859 VLWXYAJSBFJTRZ-UHFFFAOYSA-N 299.274 0.372 0 40 CCAB O=C1NC[C@H](CSc2nnnn2-c2ccccc2)O1 24927017 ACRWZXGJHADWLA-SECBINFHSA-N 277.309 0.863 0 40 CCAB C[C@H](CS(=O)(=O)c1ccccc1N)N1CCOCC1 19991329 OHCIQKJJTLRBML-LLVKDONJSA-N 284.381 0.763 0 40 CCAB O=C(C[C@@H](NCCOCCO)C(=O)O)Nc1ccccc1 4939463 ALNRYGIAPRTRCM-GFCCVEGCSA-N 296.323 0.067 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1 5353414 IZAXSVKBGZKBLU-SNVBAGLBSA-N 270.329 0.313 0 40 CCAB O=C(O)C[C@H]1CC[C@@H](NC(=O)Cc2cccs2)B(O)O1 208786540 IOOWNWLVCOUUEX-PSASIEDQSA-N 297.141 0.449 0 40 CCAB C[C@H](C(=O)N1CCCC[C@H]1C(=O)O)n1cncn1 20258911 HGZVCSKNKZNFBY-BDAKNGLRSA-N 252.274 0.305 0 40 CCAB Cc1ccc(N2C[C@H](C(=O)NCC(=O)O)CC2=O)cc1 20200419 XEPKLFILLCNOHD-SNVBAGLBSA-N 276.292 0.549 0 40 CCAB CN1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)cn2)CC1 20371866 HLDLDZCCGIUGKK-ZDUSSCGKSA-N 290.367 0.951 0 40 CCAB CC1(C)SC[C@H](C(=O)Nc2nncs2)N1C=O 77914 HACLQAFXJSXWFM-ZCFIWIBFSA-N 272.355 0.787 0 40 CCAB CCCN1C(=O)N[C@@]2(O)C(=O)c3ccccc3[C@@]12O 216837 QPGYHQIYYFSOSD-OLZOCXBDSA-N 262.265 0.152 0 40 CCAB C[C@H](Sc1nncs1)C(=O)N1CCNC1=O 32776059 ZMMWOZMCGJKJCW-YFKPBYRVSA-N 258.328 0.571 0 40 CCAB COc1cc2nc(CCC(=O)O)c(=O)[nH]c2cc1OC 2580743 IPCXQGZLHLEGKG-UHFFFAOYSA-N 278.264 0.958 0 40 CCAB in-vitro CC(C)C(=O)NCCN[C@@H](C(N)=O)c1ccccc1 32879026 GOGWUYDRSNJJSJ-GFCCVEGCSA-N 263.341 0.575 0 40 CCAB Cn1ncc(NC(=O)c2ccc(F)cc2)c1C(N)=O 2794546 VNMZKXCMJFVTJQ-UHFFFAOYSA-N 262.244 0.910 0 40 CCAB COC1=C[C@@]23[C@@H]4[C@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C=C1)[C@@H]6n1c(=O)n(C)c(=O)n14 104287498 IDJQKWWEOAOOGI-RCCWLETGSA-N 297.314 0.036 0 40 CCAB CCc1[nH]ncc1C(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1 76045446 KOQMCDJHGZKNLW-LLVKDONJSA-N 290.327 0.612 0 40 CCAB CCc1noc([C@@H](C)N2CCN(C(C)=O)CC2)n1 42651720 UCSYFBAWWFDASN-SECBINFHSA-N 252.318 0.857 0 40 CCAB O=C1CC[C@H](C(=O)N2CCC[C@H]2c2noc(C3CC3)n2)N1 76044575 VWNFMCWHOLLBGB-ZJUUUORDSA-N 290.323 0.889 0 40 CCAB C[C@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)C1CC1 12593093 FTDFQCOVRJUDFS-JTQLQIEISA-N 287.323 0.344 0 40 CCAB Cc1cccc(C)c1OCCN1CCN(CC(N)=O)CC1 54977770 OSUVRPMMWSWBEW-UHFFFAOYSA-N 291.395 0.785 0 40 CCAB CCOc1cc2c(cc1S(=O)(=O)O)n(C)c(=O)n2C 26481357 FRFIOQOKSPKLLI-UHFFFAOYSA-N 286.309 0.522 0 40 CCAB CNC(=O)[C@H]1CN(Cc2sc(N(C)C)nc2C)CCO1 97081639 GNXOHCGIODGMAM-SNVBAGLBSA-N 298.412 0.464 0 40 CCAB CC(=O)NCCNC(=O)[C@@H](C)OCc1ccccc1 48079873 DWXJNBOOLAYONH-LLVKDONJSA-N 264.325 0.844 0 40 CCAB CN(C)C[C@@H]1CN(C[C@H](O)c2ccccc2)CCO1 72254008 GFIJNCFLJXUSBM-CABCVRRESA-N 264.369 0.982 0 40 CCAB C[C@H]1CN(C(=O)CN2CC(n3cccn3)C2)C[C@H](C)O1 72267707 ZNAFTYIZOHYILC-RYUDHWBXSA-N 278.356 0.376 0 40 CCAB CNC(=S)NNc1nc(NC(C)C)nc(NC(C)C)n1 27546112 MDUGLIBJMSRGBQ-UHFFFAOYSA-N 298.420 0.933 0 40 CCAB C[C@H](OC(=O)c1ccc(Cn2cncn2)cc1)C(N)=O 10655573 ONTRANUDZMXZMP-VIFPVBQESA-N 274.280 0.357 0 40 CCAB CN1CC[C@@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O 72234816 XDCFWCILXRZMAF-NEPJUHHUSA-N 291.355 0.310 0 40 CCAB O=C(Cn1nnc2ccccc21)N1CCN2CCC[C@H]2C1 28233098 UKMMOTKHULYAOF-LBPRGKRZSA-N 285.351 0.738 0 40 CCAB CCOC(=O)CSc1nc(NC(=O)NC(C)C)n[nH]1 13142558 AZHYVTGHLXHBLX-UHFFFAOYSA-N 287.345 0.990 0 40 CCAB CCO[C@@H](CC)C(=O)N1CCN(C[C@H](C)O)CC1 69978065 KWOMKUCPIUGCBQ-RYUDHWBXSA-N 258.362 0.327 0 40 CCAB COCc1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1 178902558 TUBZFDQCMSLPIH-NSHDSACASA-N 270.354 0.555 0 40 CCAB CCc1nnc(SCC(=O)Nc2ccccn2)n1N 20842774 CQJZQGSCYDEFMG-UHFFFAOYSA-N 278.341 0.680 0 40 CCAB COC(=O)CNC(=O)COC(=O)/C=C/c1cccs1 6579148 NOGFZHDZWDEMFZ-SNAWJCMRSA-N 283.305 0.594 0 40 CCAB O=C(CNC(=O)COc1ccccc1)NCc1ccccn1 5687565 AMNPSIBWWTXZMK-UHFFFAOYSA-N 299.330 0.893 0 40 CCAB C[C@@H]1[C@H](C(=O)O)CCN1S(=O)(=O)N1CCCC1 92921235 DPYQKIHCWRFPHW-RKDXNWHRSA-N 262.331 0.122 0 40 CCAB C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(N)=O 7682466 SZCWCGVOIITJQA-LURJTMIESA-N 265.298 0.334 0 40 CCAB O=C(NCCc1cn2c(n1)CCCC2)c1cnccn1 69381663 VVRKBCREAFHWSI-UHFFFAOYSA-N 271.324 0.982 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2n[nH]c3c2CCC3)CC1 71871276 NZJSWEXZVSIOJS-JTQLQIEISA-N 278.356 0.037 0 40 CCAB NC(=O)N[C@@H]1CCN(C(=O)CCC(=O)c2ccccc2)C1 95447605 UOAYXTQSSMOSEU-GFCCVEGCSA-N 289.335 0.919 0 40 CCAB COC(=O)c1nn(CCC(N)=O)c(C)c1Br 95438818 PPYSRWYWRIQJPO-UHFFFAOYSA-N 290.117 0.616 0 40 CCAB CCOC(=O)c1cc(C(N)=O)n(CC(F)(F)F)n1 408717607 KBMCWHLFUUTBRA-UHFFFAOYSA-N 265.191 0.721 0 40 CCAB C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CC[C@@H](C)C1 75581980 UAWZECVLZMKRQJ-GRYCIOLGSA-N 288.413 0.362 0 40 CCAB CCn1nc(C)c(S(=O)(=O)NC[C@@H]2CCCO2)c1C 28577621 HELPIKQKDBLBOX-NSHDSACASA-N 287.385 0.977 0 40 CCAB COCCC(=O)N1CC[C@H](Cc2nccn2C)C1 72383352 PLNAICDCEXXJJR-LLVKDONJSA-N 251.330 0.848 0 40 CCAB O=c1cc[nH]cc1S(=O)(=O)N1CCCCCC1 71221093 ZUWAARVSQNMXJJ-UHFFFAOYSA-N 256.327 0.940 0 40 CCAB NS(=O)(=O)c1cncc(Br)c1S 72210834 SXYQAOSSRDKFCA-UHFFFAOYSA-N 269.145 0.780 0 40 CCAB C1C[C@@H]2NCCN(CCCN3CCOCC3)[C@@H]2C1 218840386 ORVCYWITVZBLMC-UONOGXRCSA-N 253.390 0.535 0 40 CCAB CC(=O)N1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1 85436092 XXTWCPIWFMAVRH-GFCCVEGCSA-N 267.329 0.134 0 40 CCAB biogenic,in-vitro CCS[C@@H]1CCCC[C@@H]1NC(=O)Cn1cnnn1 96456071 SHCFELDPEWGUTR-VHSXEESVSA-N 269.374 0.854 0 40 CCAB COC(=O)c1cc2n(n1)CC[C@H](C(=O)OC)C2=O 98212403 ABXGGNUPXQODOW-LURJTMIESA-N 252.226 0.045 0 40 CCAB CC(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1 96197054 MEJCRTPHCHYNNY-UHFFFAOYSA-N 290.367 0.704 0 40 CCAB O=C(O)[C@H]1CCN(c2nc(=O)c3c([nH]2)CCCC3)C1 96516749 MWIRDWIHCFVVPP-QMMMGPOBSA-N 263.297 0.560 0 40 CCAB CNC(=O)[C@@H]1CN(c2cnccn2)CCN1C(C)C 257330443 XOLNUNPBNMAGFA-NSHDSACASA-N 263.345 0.122 0 40 CCAB CCOCC(=O)N1CCO[C@@H](c2nc(C)cc(O)n2)C1 257311402 UJGVKBFAZDFZAC-SNVBAGLBSA-N 281.312 0.427 0 40 CCAB CCn1cc(C(=O)N(C)[C@@H]2CC[C@@H](OC)[C@@H]2O)cn1 257328894 XHMVIGFNFOAFOY-IJLUTSLNSA-N 267.329 0.513 0 40 CCAB Cc1noc(C2CN(C(=O)[C@@]3(C)CN(C)CCO3)C2)n1 257254917 KFFPTIICKSMPPW-CYBMUJFWSA-N 280.328 0.025 0 40 CCAB CC(C)N(CCCO)C(=O)c1cccn1CC(=O)O 92723501 HXUUUTWIDLYUPF-UHFFFAOYSA-N 268.313 0.806 0 40 CCAB CC(C)(C)NC(=O)C(=O)NC[C@@H](O)c1ccsc1 56906409 RPQYHNJPUHZMOL-SECBINFHSA-N 270.354 0.812 0 40 CCAB Cc1nccc([C@H]2CN(S(C)(=O)=O)CCO2)n1 72381718 XVMOEBXJGMMTCG-SNVBAGLBSA-N 257.315 0.118 0 40 CCAB CCn1ccnc(N2CC[C@](O)(C(F)(F)F)C2)c1=O 91012571 PBLHYKMXCARGKM-SNVBAGLBSA-N 277.246 0.767 0 40 CCAB CCCS(=O)(=O)N1CCN(C[C@H](O)CC)CC1 95381641 XAYYRSVOTHLWEM-LLVKDONJSA-N 264.391 0.115 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1cccc2c1CC(=O)N2 200312034 NHRYMACOSLSTGW-UHFFFAOYSA-N 277.129 0.435 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)c1cnc(C(C)C)s1 1548448274 YFNZPCNNEMUCET-DTWKUNHWSA-N 269.370 0.983 0 40 CCAB CCCCN1C(=O)C(=O)[C@@H](C(=O)OCC)[C@@H]1C(=O)OCC 5734597 PZTDLNWYWRDZFH-VHSXEESVSA-N 299.323 0.309 0 40 CCAB O=CN[C@H](C(Cl)(Cl)Cl)P(=O)(O)O 5368751 BRFWZUNETUFQDQ-REOHCLBHSA-N 256.409 0.606 0 40 CCAB Cc1cc(=O)n(CC(=O)N2CC[C@@H](OCC3CC3)C2)cn1 575414512 VBUNGVDOTUYDBH-CYBMUJFWSA-N 291.351 0.579 0 40 CCAB Cc1nc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)co1 1889108494 VNNLEOTWSKTMHS-CYBMUJFWSA-N 295.339 0.043 0 40 CCAB Cc1ccoc1C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29195542 MAFPUZIPNDPPQS-JTQLQIEISA-N 286.353 0.742 0 40 CCAB O=C(CNC(=O)c1ccccc1)NCCCn1cccn1 30169511 YPACHOLFIBQJJM-UHFFFAOYSA-N 286.335 0.819 0 40 CCAB C[C@H]1COCCN1Cn1nnc2ccccc2c1=O 25480970 QMZCWEFBNIFMGB-JTQLQIEISA-N 260.297 0.470 0 40 CCAB C[C@H]1OCCN[C@@H]1C(=O)Nc1cccc2[nH]cnc12 262070015 BOIWTTQFZDHYKM-KCJUWKMLSA-N 260.297 0.878 0 40 CCAB CN(C)c1nccc(N[C@H]2CCCN(S(C)(=O)=O)C2)n1 77212747 DUAGCUXRWWOOHX-JTQLQIEISA-N 299.400 0.379 0 40 CCAB C[C@H]1C[C@H]2CN(C(=O)c3cccnc3C(N)=O)CC[C@@H]2O1 1565552063 ZRBNQWOMYPOPLH-NHCYSSNCSA-N 289.335 0.820 0 40 CCAB CN(C)S(=O)(=O)c1ccc(=O)n(Cc2ccccn2)c1 31711752 YUJVVMJSIXAARJ-UHFFFAOYSA-N 293.348 0.542 0 40 CCAB CCCn1nc(C(=O)N[C@@H](C)[C@H]2CCCO2)ccc1=O 40508976 ASQUYLVUHNABCG-CMPLNLGQSA-N 279.340 0.951 0 40 CCAB O=C(COCC(F)(F)F)NCC(=O)N1CCCC1 40533865 OGHHJRBJVTURGU-UHFFFAOYSA-N 268.235 0.304 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)c1ccc(-n2cncn2)cc1 40522149 UHSGMSVHHCXPFH-CYBMUJFWSA-N 299.334 0.666 0 40 CCAB O=C1N[C@]2(O)C(=O)c3ccccc3[C@]2(O)N1c1ccccc1 198017 WSQGLYYNQDZURT-JKSUJKDBSA-N 296.282 0.946 0 40 CCAB NC(=O)CS(=O)(=O)Cc1ccc(Br)cc1 46107880 AJBQCXUZJBKQFD-UHFFFAOYSA-N 292.154 0.849 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCO2 46171676 AUQILWHTDCMJMT-UHFFFAOYSA-N 298.364 0.330 0 40 CCAB O=C(O)c1[nH]c2c(=O)[nH]c(=O)[nH]c2c1Br 1700828 MPSCPTHDTTWEMR-UHFFFAOYSA-N 274.030 0.005 0 40 CCAB CC(=O)N1CCN(C(=O)c2ccc(C(N)=O)cc2)CC1 32896635 IRYWXACNWRHKIZ-UHFFFAOYSA-N 275.308 0.090 0 40 CCAB O=c1ccc(=O)n(CC[C@H]2Nc3ccccc3CO2)[nH]1 6610043 BXTDQBCBGVOAFG-ZDUSSCGKSA-N 273.292 0.895 0 40 CCAB CN(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O 7747394 UZHWGLYPINJJJQ-UHFFFAOYSA-N 250.085 0.638 0 40 CCAB Cc1nn([C@@H](C)C(=O)Nn2cnnc2)cc1Cl 2771034 JUJDRVNEULRIAI-ZETCQYMHSA-N 254.681 0.768 0 40 CCAB Cn1c(SCC(N)=O)nnc1-c1ccc(O)cc1 422400 LIAYJFNGYZKIMA-UHFFFAOYSA-N 264.310 0.765 0 40 CCAB COCC[C@@H](NC(=O)c1cccc2c1OCCO2)C(=O)O 52785065 GFEDAQWKCXKNHZ-SNVBAGLBSA-N 295.291 0.677 0 40 CCAB O=C(CC[C@@H]1NC(=O)NC1=O)Nc1ccc(F)cc1F 33026928 SFQVJHYVSLHIGV-VIFPVBQESA-N 283.234 0.892 0 40 CCAB Cc1nc2c(N(C)[C@H]3CCS(=O)(=O)C3)ncnc2[nH]1 57279116 GTYMQNIILQOKNF-QMMMGPOBSA-N 281.341 0.285 0 40 CCAB C[C@@H]1CN(C(=O)CN(C)c2cnccn2)[C@H](C)CO1 41825587 RADGOHROMHYSMP-GHMZBOCLSA-N 264.329 0.549 0 40 CCAB CNC(=O)[C@@H]1CCC[C@]12CCN(S(C)(=O)=O)C2 108531051 QIABZXMMJCGBDT-GXSJLCMTSA-N 260.359 0.184 0 40 CCAB O=C(NCc1ccccc1Br)[C@H]1C[C@H](O)CN1 42419513 CNACNWKSDHSKOI-GXSJLCMTSA-N 299.168 0.788 0 40 CCAB OCCOCCOc1ccccc1OCCOCCO 3157017 RNPJMMIXCCKRRD-UHFFFAOYSA-N 286.324 0.462 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N)O1 57678750 SHQAHGPRANRAGI-OEZYJKACSA-N 259.302 0.342 0 40 CCAB in-vitro NC(=O)CN1CCC(NC(=O)Cc2ccc(F)cc2)CC1 43121476 WDKJNLXTVCIDON-UHFFFAOYSA-N 293.342 0.434 0 40 CCAB CNC(=O)NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 106024311 XPKRBIDHIXFQFR-LPEHRKFASA-N 268.313 0.812 0 40 CCAB CCN(CC)CCNCC(=O)NC[C@H]1CCCO1 22586260 AUHIGXVGBQIVRQ-GFCCVEGCSA-N 257.378 0.213 0 40 CCAB CCc1ccc(N(CC(N)=O)S(C)(=O)=O)cc1 113884790 MMCCRDJRFHDJDC-UHFFFAOYSA-N 256.327 0.500 0 40 CCAB CC[C@H]1CN(C(=O)c2cnc3ccccn3c2=O)CCO1 44918558 NTKRWNKPRZNLRQ-NSHDSACASA-N 287.319 0.946 0 40 CCAB C[C@H](c1cccc(F)c1)N(CC(N)=O)CC(N)=O 58343804 MZNYZHQROLWLGX-MRVPVSSYSA-N 253.277 0.159 0 40 CCAB Cn1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1 28779210 UHFKOPDOGPVXML-UHFFFAOYSA-N 281.293 0.919 0 40 CCAB CCCCN(CC(N)=O)C(=O)CN1CCCCCC1=O 45908718 DGVPPAOPHOYNTH-UHFFFAOYSA-N 283.372 0.503 0 40 CCAB CC(C)C[C@@H]1NC(=O)N(CC(=O)NC(C)C)C1=O 3487435 QLZWFEMKTGZQBX-VIFPVBQESA-N 255.318 0.478 0 40 CCAB CC[C@H](C)[C@H](NC(=O)c1cn(C)nc1C)C(=O)O 82242901 PRFQBSVZCGULQD-XVKPBYJWSA-N 253.302 0.958 0 40 CCAB Cn1ncc2c(N3CCC[C@H]3Cn3cncn3)ncnc21 69601524 FMLPKAFODSHTNT-JTQLQIEISA-N 284.327 0.624 0 40 CCAB C[C@@H](N)CCNS(=O)(=O)c1ccc(F)cc1F 63171257 DKJFFOFADYTILF-SSDOTTSWSA-N 264.297 0.980 0 40 CCAB O=C1NC(=S)N/C1=C/c1ccccc1N1CCOCC1 8782258 RLMCRSDIAAHIFO-PKNBQFBNSA-N 289.360 0.868 0 40 CCAB CCCCN(CC(N)=O)C(=O)c1ccc(OC)nc1 49743895 SUPRHARPXZDDAB-UHFFFAOYSA-N 265.313 0.818 0 40 CCAB C[C@@H](Sc1nnnn1C1CCCCC1)C(=O)NC(N)=O 9448273 GMMYJQFBHYVTJF-SSDOTTSWSA-N 298.372 0.854 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(F)c1 9061239 ACWAFDFVAGTVSE-VHSXEESVSA-N 286.353 0.686 0 40 CCAB CN(CCc1cccs1)C(=O)[C@H]1C[C@@H](O)CN1 93289732 CQPWACNZRZYQJK-MWLCHTKSSA-N 254.355 0.472 0 40 CCAB CSCCN1CCN(C(=O)CN2CCCC2=O)CC1 19802486 JPIQGEHEVUMJRG-UHFFFAOYSA-N 285.413 0.116 0 40 CCAB C[C@@H](NS(C)(=O)=O)c1nnnn1-c1ccccc1 71909144 JXKQIEWQXSVCCX-MRVPVSSYSA-N 267.314 0.273 0 40 CCAB CCN(C)S(=O)(=O)Nc1ccn(Cc2cccnc2)n1 72306993 JHLSAJDEDYTHGJ-UHFFFAOYSA-N 295.368 0.935 0 40 CCAB CCn1cnnc1CNC(=O)N1C[C@H](C)OC[C@H]1C 95455020 AGEJXQWLYQORBW-ZJUUUORDSA-N 267.333 0.617 0 40 CCAB NC(=O)[C@H]1CC[C@@H](CNC(=O)CCc2ccc(F)cc2)O1 95414177 HKUVHWLIJHZIDK-QWHCGFSZSA-N 294.326 0.907 0 40 CCAB C[C@H](Oc1cccc(F)c1)C(=O)N1CCOC[C@@H]1C(=O)O 88375211 OGCUETKXAGFNLD-JOYOIKCWSA-N 297.282 0.905 0 40 CCAB Cc1ccnc([C@@H](NC(=O)[C@H]2CN(C)CCO2)C2CC2)n1 95979743 CUIDIAYEHLUGPE-OLZOCXBDSA-N 290.367 0.683 0 40 CCAB Cc1nc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CN)cn1C 89108114 IMNSIVCKRCJSNO-GHMZBOCLSA-N 286.401 0.524 0 40 CCAB CC(C)CCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 89821157 NDKWBHYSMFKZLQ-STQMWFEESA-N 274.430 0.884 0 40 CCAB CN(Cc1ccc(/C=C\C(N)=O)o1)S(C)(=O)=O 408715108 JODGEMNELCFFHV-WAYWQWQTSA-N 258.299 0.170 0 40 CCAB Cc1ccc(Cl)cc1NC(=O)C[C@@H](NCCN)C(=O)O 32559947 NGJAYMKVTCZPEU-LLVKDONJSA-N 299.758 0.979 0 40 CCAB CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 217348037 WAMNHAKKTLYHNX-GHMZBOCLSA-N 274.386 0.164 0 40 CCAB O=S(=O)(O)c1cncc(Cl)c1N1CCNCC1 72210816 LYRTZSWDAOARSS-UHFFFAOYSA-N 277.733 0.391 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(C(=O)c2cncs2)CCO1 72368404 ZXMXAPSIPHERMJ-GFCCVEGCSA-N 283.353 0.462 0 40 CCAB Nc1nc([C@@H]2CCCN2C(=O)CO)cc(C(F)(F)F)n1 72380937 VKDNXNLGSXFDCI-ZETCQYMHSA-N 290.245 0.733 0 40 CCAB CON(C)C(=O)c1coc(NC(=O)c2cnccn2)n1 75157993 JDOMBACFFUCBKN-UHFFFAOYSA-N 277.240 0.350 0 40 CCAB COc1cccc(CNC(=O)C2CN(C(C)=O)C2)c1 70813872 PFXAIXWSEKHGHS-UHFFFAOYSA-N 262.309 0.790 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)C1=NN(C)C(=O)CC1)C2 97198615 KQHHOMNJYXRJLT-JTQLQIEISA-N 289.339 0.231 0 40 CCAB C[C@H]1C(=O)NC[C@H]2CN(Cc3nccs3)C[C@H]21 96070426 HUSIQULUOPNYKZ-UTLUCORTSA-N 251.355 0.957 0 40 CCAB COc1cc2[nH]cc(C(=O)C(N)=O)c2c(OC)c1OC 94992582 XCIIFQRSCDMQMI-UHFFFAOYSA-N 278.264 0.862 0 40 CCAB COCC(=O)N1C[C@H]2C(=O)N(c3ccccc3)C[C@H]2C1 247843200 ORHMVECBWCNADW-DGCLKSJQSA-N 274.320 0.754 0 40 CCAB NCC(=O)N1Cc2nccn2C[C@@H]1c1ccccc1 257210778 BWDWUYNKRRUPNW-GFCCVEGCSA-N 256.309 0.925 0 40 CCAB CO[C@H]1CN(C(=O)CCn2ccc(C)n2)C[C@@]12CCCO2 257217985 DBKPIDHNMJOEFB-ZFWWWQNUSA-N 293.367 0.988 0 40 CCAB COc1cc(N2CCN(Cc3nc(C)no3)CC2)ncn1 351579884 KTLGYWQSBORQFE-UHFFFAOYSA-N 290.327 0.499 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC(CF)CC2)c1 1258996861 ZJCLLWCDPJMSNV-UHFFFAOYSA-N 261.322 0.790 0 40 CCAB O=C(O)c1cccc(CN2C(=O)N[C@]3(CCOC3)C2=O)c1 567725853 MBEWXNWJUJLFNH-AWEZNQCLSA-N 290.275 0.596 0 40 CCAB Cn1cc(C(=O)N2CCC3(CC2)OCCCO3)nn1 96120493 DGYGHPWCJYACLE-UHFFFAOYSA-N 266.301 0.184 0 40 CCAB CCn1cc2c(n1)[C@@H](COC)CN(C(=O)C1CC(O)C1)C2 585110990 OVENGBVAQLZWLT-YXMLORGKSA-N 293.367 0.746 0 40 CCAB CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1 55216108 ONXLSYNBVDYBCK-UHFFFAOYSA-N 297.380 0.581 0 40 CCAB CO[C@@H]1CCN(C2CCN(C(=O)c3cnccn3)CC2)C1 1565522114 QWOMCPCKVUMWJB-CYBMUJFWSA-N 290.367 0.802 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)Cc1ccc(F)cc1 88376045 TWILVRVYOBXAIF-LLVKDONJSA-N 267.256 0.680 0 40 CCAB CCOC(=O)CNC(=O)N1CCN(CCC(C)C)CC1 13328923 CUIIQVZQQDNWOY-UHFFFAOYSA-N 285.388 0.923 0 40 CCAB O=C1CC(C[C@@H](O)[C@@H]2CCCC[C@H]2O)CC(=O)N1 5049354 ZNHZJIRFHQDYLH-GMTAPVOTSA-N 255.314 0.341 0 40 CCAB O=C(O)c1sccc1S(=O)(=O)NC[C@H]1CCCO1 15424109 HCJSFIPVICYKET-SSDOTTSWSA-N 291.350 0.904 0 40 CCAB N[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O 15442597 VPZVIGMHFDMXRW-QWRGUYRKSA-N 264.281 0.667 0 40 CCAB NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21 19374607 BGSQGQRSATXINS-NSHDSACASA-N 273.292 0.123 0 40 CCAB CCCS(=O)(=O)N1CCOC[C@H]1c1ncc(C)[nH]1 205686192 SFKDBPNFGWDFMY-JTQLQIEISA-N 273.358 0.831 0 40 CCAB CC1=Nn2c(nnc2[C@@H]2CCCO2)S[C@H]1C(=O)O 11729772 ALPNZPLVNDAQPP-NKWVEPMBSA-N 268.298 0.913 0 40 CCAB Cn1c(=O)c2c(NCc3cccnc3)ccnc2n(C)c1=O 22767810 OODVRLAYEXZGBD-UHFFFAOYSA-N 297.318 0.639 0 40 CCAB Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21 26416777 AKXXICQUZZMIRE-UHFFFAOYSA-N 288.351 0.522 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc4c3CCCC4)C[C@H]12 1888890128 UQBCQNDKQIGUAN-UWVGGRQHSA-N 272.308 0.064 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)c1ccc[nH]c1=O 36392892 BWJCCQVEIDYBCR-UHFFFAOYSA-N 296.290 0.281 0 40 CCAB Cc1cc(CN2CCN(CC(=O)NC3CC3)CC2)on1 23249362 KXWGEVUMPLCWBK-UHFFFAOYSA-N 278.356 0.379 0 40 CCAB NS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1 45574229 QBUOTQJJUUYBND-UHFFFAOYSA-N 282.365 0.889 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cn1cc(Cl)cn1 1614940778 WNGQMKLUTOPTRX-DMDPSCGWSA-N 299.758 0.941 0 40 CCAB COc1cnc(O[C@@H]2CCN(Cc3ncnn3C)C2)nc1 2087127125 FCFNNCFBCRBRIE-SNVBAGLBSA-N 290.327 0.267 0 40 CCAB COCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 4165383 BKEADGJUPIZJRZ-GFCCVEGCSA-N 281.333 0.977 0 40 CCAB Cc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1 4338043 RESMOBOEIPIFFK-UHFFFAOYSA-N 291.336 0.391 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)c1cscn1 2055729874 WEUQVQCVGCABNR-ZETCQYMHSA-N 279.321 0.911 0 40 CCAB O=C(O)c1ncn2c1CC[C@H](C(=O)NCC1CC1)C2 2055713550 FBLLDQZZKBPELC-VIFPVBQESA-N 263.297 0.670 0 40 CCAB Cc1cncnc1N1CCN(c2ncnc3n[nH]cc23)CC1 1775975194 BSODFIMIRBNZQR-UHFFFAOYSA-N 296.338 0.778 0 40 CCAB Cc1nnc(CN2CCC[C@H](NC(=O)C3CC3)C2)o1 1006533143 ZOJHUZIIELEPAF-NSHDSACASA-N 264.329 0.869 0 40 CCAB O=C(NCCOCCN1C(=O)CCC1=O)c1cscn1 575620221 RCZGPLLRHFODOA-UHFFFAOYSA-N 297.336 0.039 0 40 CCAB CCOC(=O)C1=C(CN(CC)CC)NC(=O)NC1 40463440 MGMSMOUTYRQHQT-UHFFFAOYSA-N 255.318 0.458 0 40 CCAB CCN1CCN(C(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)CC1 20018198 OKQGTJIJDFHBHT-LBPRGKRZSA-N 281.400 0.798 0 40 CCAB Cc1cc2ccccc2n1CC(=O)N[C@@H](CCO)C(=O)O 40697953 JZEOWRANSPDXPO-LBPRGKRZSA-N 290.319 0.902 0 40 CCAB CC1CCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1 204211 CFWBYCLTKOJXMY-UHFFFAOYSA-N 277.328 0.197 0 40 CCAB Cc1cc(C(=O)NCc2nnc3ccccn23)no1 8342298 HGFHGXHGLSEXFW-UHFFFAOYSA-N 257.253 0.956 0 40 CCAB Cc1nn(CC(=O)NN2CCOCC2)cc1Cl 2778804 PKMAFAOGXQLKGC-UHFFFAOYSA-N 258.709 0.208 0 40 CCAB CC(C)OC[C@@H](O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102653999 VPWXEIHDVHEICH-SDDRHHMPSA-N 267.325 0.724 0 40 CCAB Cc1cc(C)n(CCN2CCO[C@H](c3nc(C)n[nH]3)C2)n1 76048791 QXBLOFLKNIZNHX-ZDUSSCGKSA-N 290.371 1.000 0 40 CCAB CC(=O)O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O 22016674 NXEJETQVUQAKTO-HRLVOOEZSA-N 260.242 0.158 0 40 CCAB in-vitro CC(C)NC(=O)c1cc2c([nH]c1=O)CCC[C@@H]2O 9953926 YTLXUJBIOOJBIA-NSHDSACASA-N 250.298 0.883 0 40 CCAB O=C(NCc1cccc(Br)c1)[C@@H]1C[C@@H](O)CN1 42419121 ODTXPUOASNIPPJ-MNOVXSKESA-N 299.168 0.788 0 40 CCAB O=C1OCC/C1=C/NCCCN/C=C1\CCOC1=O 104158853 PFHXZJCFODGLEB-PNQPDEHRSA-N 266.297 0.217 0 40 CCAB C[C@H](c1nc(C2CC2)no1)N1CCN2C(=O)NC[C@H]2C1 107072307 IUNSAWFLRZVFJZ-SCZZXKLOSA-N 277.328 0.717 0 40 CCAB CCOC(=O)CN(CCC(=O)OC)C1CCOCC1 97010558 GVEZKEGOLIMAIX-UHFFFAOYSA-N 273.329 0.594 0 40 CCAB Cn1ccc(NCC(=O)NC(=O)NCc2ccccc2)n1 72289850 QSQKKIOGYFCIQM-UHFFFAOYSA-N 287.323 0.858 0 40 CCAB CC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12 3379579 LORFFHAUXXGPEX-UHFFFAOYSA-N 260.249 0.679 0 40 CCAB OC[C@@H]1CCCN1c1cc(NC[C@@H]2CCOC2)ncn1 72276186 SYOVPRDDKWZCJQ-RYUDHWBXSA-N 278.356 0.886 0 40 CCAB CCc1noc([C@@H](C)N2CCN(CC(=O)N(C)C)CC2)n1 58300096 NQKCOVAUDUMZAM-LLVKDONJSA-N 295.387 0.399 0 40 CCAB Cc1nnc(NC(=O)CN2CCO[C@H](C)C2)s1 28125926 WVNHJIBWOCKNDU-SSDOTTSWSA-N 256.331 0.506 0 40 CCAB O=C(O)CCNC(=O)c1cccc2c1OCCO2 36329314 HONDFYKEHXMHTO-UHFFFAOYSA-N 251.238 0.662 0 40 CCAB C[C@H](C(N)=O)N(c1ccc(F)c(F)c1)S(C)(=O)=O 113958164 ZALFXSSRTSZGNL-ZCFIWIBFSA-N 278.280 0.605 0 40 CCAB CC[C@H]1CCCCN1CC(=O)N1CCC(C(N)=O)CC1 48418964 HUAPLHCFCXZACY-ZDUSSCGKSA-N 281.400 0.975 0 40 CCAB CCOc1cc(N(C)CCN2CCCC2=O)ncn1 97163584 KQSMJWMJRGVSLQ-UHFFFAOYSA-N 264.329 0.934 0 40 CCAB Cc1cnc(C(=O)OCC(=O)NC(=O)c2ccccc2)cn1 6348773 CJQCQGNZAKYOLZ-UHFFFAOYSA-N 299.286 0.898 0 40 CCAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)CC(N)=O 65414065 UGVXQVHCZNFGEB-PELKAZGASA-N 264.281 0.159 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2cc(C)on2)CC1 69877874 QEOHXBKQYWRDNM-LBPRGKRZSA-N 297.355 0.138 0 40 CCAB C[C@@]1(O)N(CCC(N)=O)C(=O)OC12CCCCC2 4654063 LUBWMQGUMNCYTP-NSHDSACASA-N 256.302 0.725 0 40 CCAB COc1cc(C(=O)NCCCC(N)=O)cc2c1OCCO2 69391534 CFCJKYLRVVAIGD-UHFFFAOYSA-N 294.307 0.462 0 40 CCAB CC(C)OC(=O)[C@@H](C)CNS(=O)(=O)N1CCCC1 72307401 ZHRMZWUHGRJNJC-JTQLQIEISA-N 278.374 0.504 0 40 CCAB Cc1cc(C)nc(SCC(=O)Nc2nc[nH]n2)n1 19850009 PJYOCEQTLHOSMR-UHFFFAOYSA-N 264.314 0.942 0 40 CCAB O=[N+]([O-])c1cccnc1N1CCC(c2nnn[nH]2)CC1 95218307 VNSOVRNOPXMNRL-UHFFFAOYSA-N 275.272 0.887 0 40 CCAB C[C@H](C(N)=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 71924266 GCFZYTRPGGVUET-SNVBAGLBSA-N 288.351 0.840 0 40 CCAB O=S(=O)(c1cn2c(n1)CCCC2)N1CCOCC1 95468354 SGMOASUXKDOLTP-UHFFFAOYSA-N 271.342 0.240 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1cccnc1 42383801 RXLLYYZSZVGTEY-SECBINFHSA-N 254.311 0.246 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](C(N)=S)[C@@H]1c1ccc2c(c1)OCO2 218139271 UGJGBLMEADAZDF-HBNTYKKESA-N 299.373 0.828 0 40 CCAB Cc1ccc(NC(=O)C[C@H](NCCN)C(=O)O)cc1 39403914 YMCMESUQAMSJMB-NSHDSACASA-N 265.313 0.325 0 40 CCAB Cn1cc(C(=O)N2CCC[C@H]2c2[nH]ncc2C(N)=O)cn1 72388644 XDFIUIHZRSJFQU-JTQLQIEISA-N 288.311 0.219 0 40 CCAB C[C@@H]1CN(Cc2ccnc(N3CCOCC3)n2)C[C@@H](C)O1 72397383 QZGYJJNJDSSZEK-CHWSQXEVSA-N 292.383 0.922 0 40 CCAB N[C@@H]1CCc2ncc(NC(=O)[C@H](N)C3CCC3)cc2C1 333319214 UCROUKWASJUURR-BXUZGUMPSA-N 274.368 0.964 0 40 CCAB Cc1cc(C(=O)NCC(=O)Nc2cc(C)on2)n(C)n1 96192640 PRSGSHCJKOFRCX-UHFFFAOYSA-N 277.284 0.393 0 40 CCAB CN(Cc1ccccn1)C(=O)[C@@H]1C[C@H]2NCC[C@H]2O1 96055597 BCZIUCRLNGMHTH-UPJWGTAASA-N 261.325 0.559 0 40 CCAB CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1csnn1 96245751 PWLKPVLYTHRBLT-IUCAKERBSA-N 266.326 0.373 0 40 CCAB CN(C)CC(=O)NC(C)(C)C(=O)NCC1CCCC1 97104308 USYOPPSMDUAKLD-UHFFFAOYSA-N 269.389 0.749 0 40 CCAB Cc1cn(C)c([C@H]2CN(C(=O)Cn3ccnc3)CCO2)n1 257243176 IFTGDNPMDIHUKL-GFCCVEGCSA-N 289.339 0.525 0 40 CCAB CC(C)Cn1cc(CNCCN2CCOCC2)cn1 256054360 VZLGFJJOAMQHTQ-UHFFFAOYSA-N 266.389 0.961 0 40 CCAB CS(=O)(=O)N1CC2(CO[C@H](Cc3cccnc3)C2)C1 257318943 VQANUUWPYIVKFB-GFCCVEGCSA-N 282.365 0.675 0 40 CCAB O=C(CN1CCC[C@@H](c2cnccn2)C1)N1CCOCC1 257219539 DHDNEXSANZYXSB-CYBMUJFWSA-N 290.367 0.515 0 40 CCAB CN(Cc1nnc[nH]1)C(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 284260077 VERIQCGGOAFCSU-VIFPVBQESA-N 294.359 0.346 0 40 CCAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CNCCO1 585272049 IQMYTIJBMSORPQ-ZDUSSCGKSA-N 268.288 0.439 0 40 CCAB Cn1ncc2c(N3CCN(C4CC4)CC3)ncnc21 49390384 CGMLYHQMUQCOQL-UHFFFAOYSA-N 258.329 0.648 0 40 CCAB CCCN(C(=O)CCC(=O)O)[C@@H]1CCS(=O)(=O)C1 12176463 INCDNHSFELHSRW-SECBINFHSA-N 277.342 0.277 0 40 CCAB C[C@]1(CO)C[C@@H]2[C@H](O)C(=O)[C@]3(CO)C[C@]3(C)[C@@H]2C1 253388229 CUAPOUHDJKWLOB-KIFSPZJUSA-N 254.326 0.344 0 40 CCAB biogenic,in-vitro Cc1cnc2c(c1N1CCCCC1)c(=O)n(C)c(=O)n2C 12226534 CAWJWJZYQJWHBU-UHFFFAOYSA-N 288.351 0.931 0 40 CCAB CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)O)N1C[C@@H](C)O[C@H](C)C1 36101109 BDWVNDDAEYZHIH-WYUUTHIRSA-N 286.372 0.710 0 40 CCAB CC[C@H]1CO[C@]2(CCN(C(=O)c3ncn(C)n3)C2)C1 1565545663 JRRLOGBNFAZFQA-ZWNOBZJWSA-N 264.329 0.846 0 40 CCAB CC(C)N1C[C@@H]2CC[C@H](C1)N2C(=O)C1CC(O)C1 1565547856 OQJVNIJZGQORHB-UNTZMWQOSA-N 252.358 0.841 0 40 CCAB CO[C@H]1COC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)C1 1565548311 AODMFSUWAYUFKJ-NDBYEHHHSA-N 281.352 0.675 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)NCc1ccccc1Cl 9995427 CCHZJCWMOBIHAG-MRVPVSSYSA-N 270.716 0.453 0 40 CCAB CC(=O)N1CCC[C@@]2(CCCN2S(=O)(=O)C2CC2)C1 2055793436 FBNLJZDOVDGLFW-CYBMUJFWSA-N 286.397 0.956 0 40 CCAB CN(C)S(=O)(=O)N1C[C@H](C(=O)O)Oc2ccccc21 20257800 KAFKHBNMZSSTQZ-SNVBAGLBSA-N 286.309 0.145 0 40 CCAB CCNC(=S)N[C@H]1C2CN3CCN(C2)CC1(C)C3 20058144 KCQGMHPAIPKXEY-AKJDGMEZSA-N 268.430 0.106 0 40 CCAB CCn1nnc2cc(C(=O)NCC(=O)OC)ccc21 30691547 SCCXVQZZYJWXIM-UHFFFAOYSA-N 262.269 0.354 0 40 CCAB O=C(CN1CCCC1=O)N[C@@H](Cc1ccccc1)C(=O)O 20258178 OITKMVCRWFFUGH-LBPRGKRZSA-N 290.319 0.421 0 40 CCAB O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@H](O)CN1 20434595 SOAOZKVUBORQOZ-QWRGUYRKSA-N 254.717 0.679 0 40 CCAB C[C@H]1CCCC[C@@H]1OCCN1CCN(CC(N)=O)CC1 46054737 XVZCOVYACBUQPY-KBPBESRZSA-N 283.416 0.685 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C 29598015 UBWHOXPCBXLMPA-CYBMUJFWSA-N 276.336 0.859 0 40 CCAB CC(C)COc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1652969 AECKNGLDPIWXEE-UHFFFAOYSA-N 266.301 0.006 0 40 CCAB Cn1nccc1C(=O)N1CCN(C(=O)c2ccco2)CC1 2762767 IJWCGCSWEMWOHJ-UHFFFAOYSA-N 288.307 0.611 0 40 CCAB Nc1nnnn1NCc1cccc(Br)c1 6505655 SUJBFBQYPDNMSP-UHFFFAOYSA-N 269.106 0.762 0 40 CCAB COC[C@H](C)N(C)C(=O)N[C@@H](C)c1nncn1C 46961969 UMDSGLZKIXQBOX-IUCAKERBSA-N 255.322 0.552 0 40 CCAB COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](C)O)c1 9855530 IBUSPIAGYUPEBW-MRVPVSSYSA-N 282.296 0.139 0 40 CCAB COC(=O)CCNC(=O)COc1cccc(OC)c1 61279869 QWACAHNVDPFHDE-UHFFFAOYSA-N 267.281 0.753 0 40 CCAB O=S(=O)(Nc1nnc[nH]1)c1ccc(F)cc1F 61845010 QHRCPCBQJBBMHL-UHFFFAOYSA-N 260.225 0.884 0 40 CCAB C[C@H]1CNCCN1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 54371575 FMGZGNDUDRZCCT-UTUOFQBUSA-N 275.418 0.503 0 40 CCAB O=C(NCc1ccncc1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100134165 NJOCHFDYBDTNNY-YFKTTZPYSA-N 274.276 0.352 0 40 CCAB in-vitro CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1N 54962378 GQJOKDVZCWTBHR-LQSBQDLSSA-N 281.308 0.160 0 40 CCAB O=C1OCC[C@@H]1N1C(=O)c2ccccc2S1(=O)=O 3241034 CUAILGPKFMQVNC-QMMMGPOBSA-N 267.262 0.147 0 40 CCAB C[C@H](C(=O)Nc1ccc(N(C)C)nc1)S(C)(=O)=O 44936784 STECVZDFFOAJTP-MRVPVSSYSA-N 271.342 0.519 0 40 CCAB CNC(=O)Cn1nnc(CO)c1CCc1ccccc1 62316371 AQYUHBLDOAQOQO-UHFFFAOYSA-N 274.324 0.302 0 40 CCAB CCCNC(=O)CN1C(=O)N[C@H](CC(C)C)C1=O 3487466 PSZWLZILZQYGDC-SECBINFHSA-N 255.318 0.479 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2ccc(OC)nc2)CC1 69969064 QTMMGCZKBLFQCF-ZDUSSCGKSA-N 293.367 0.619 0 40 CCAB COc1ccc(NC(=O)CN(C)S(C)(=O)=O)cc1F 48791370 CDDPGIORBMZBHG-UHFFFAOYSA-N 290.316 0.664 0 40 CCAB CC(C)[C@H](CNC(=O)Nc1cn[nH]c1)N1CCOCC1 65423972 OSTWVBNVEPUWKQ-LBPRGKRZSA-N 281.360 0.888 0 40 CCAB Cc1ccc2c(c1)nc(CCNC(=O)Cn1cnnn1)n2C 71896227 XACHTCXYGTZALZ-UHFFFAOYSA-N 299.338 0.227 0 40 CCAB Cc1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1C 14181720 KIAUYKBXQIGZDU-LBPRGKRZSA-N 297.376 0.986 0 40 CCAB NC(=O)COc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 4557540 JGFBUJVHAXPSTO-MWLCHTKSSA-N 282.321 0.339 0 40 CCAB CC(=O)NCC(=O)Nc1n[nH]c(Cc2cccc(F)c2)n1 96004823 MHGSIUASXBIJBT-UHFFFAOYSA-N 291.286 0.609 0 40 CCAB COc1ccsc1C(=O)N1CCN(C[C@H](C)O)CC1 70016116 LMIJYKTZZZXNAU-JTQLQIEISA-N 284.381 0.895 0 40 CCAB Cc1nn(C)cc1C(=O)N1CCC[C@@H](C(=O)O)C1 82242910 WZTQZUGROYBBMQ-SECBINFHSA-N 251.286 0.665 0 40 CCAB Cn1cnnc1NC(=O)c1cccc(-n2cnnn2)c1 97379046 UZIJLTRWQKLVBJ-UHFFFAOYSA-N 270.256 0.043 0 40 CCAB Nc1noc(CCNC(=O)NC2CCCCC2)n1 84543977 PBJMWNUWVOUOHT-UHFFFAOYSA-N 253.306 0.826 0 40 CCAB CC1(C)CC(=O)N1CN1CCC2(CC1)OCCO2 78876030 UYKCGVIJHNPJSE-UHFFFAOYSA-N 254.330 0.794 0 40 CCAB c1ccc(NCCNc2ccc3nnnn3n2)nc1 24716460 MPUWMKSZEAIBJZ-UHFFFAOYSA-N 256.273 0.438 0 40 CCAB CN(C)S(=O)(=O)N[C@H](CCCO)c1ccccc1 95433190 LHMVMPQVUYCLIW-GFCCVEGCSA-N 272.370 0.896 0 40 CCAB Cn1cc([C@]2(C)CN(c3ncccn3)CCO2)cn1 95415163 ZWWCXRJDJLXTPW-ZDUSSCGKSA-N 259.313 0.962 0 40 CCAB CCN(CCO)S(=O)(=O)c1cn(C(C)C)cn1 95435962 DWCQHPCNXHIAFL-UHFFFAOYSA-N 261.347 0.467 0 40 CCAB Cc1noc([C@@H](NCCCNS(C)(=O)=O)C(C)C)n1 95987487 NCEJYCYUQUDWKL-JTQLQIEISA-N 290.389 0.604 0 40 CCAB COc1c(Cl)cncc1S(=O)(=O)N1CCNCC1 72210778 PBESWVTWMAEUII-UHFFFAOYSA-N 291.760 0.338 0 40 CCAB NC(=S)c1nc(-c2ccncc2)[nH]c1C(N)=S 72284515 DZNBSARSJBFIQR-UHFFFAOYSA-N 263.351 0.740 0 40 CCAB COCCCNS(=O)(=O)c1ccc2c(c1)CCN2 36926752 KWFWLQIBPGVKDQ-UHFFFAOYSA-N 270.354 0.969 0 40 CCAB O=C(O)C[C@@H]1CCCCN1C(=O)[C@H]1COCCO1 38026545 FKQYAZRWOWSSCV-VHSXEESVSA-N 257.286 0.258 0 40 CCAB NNc1ccncc1S(=O)(=O)N1CCCCCC1 70588281 KRTBDVXGMPXUMK-UHFFFAOYSA-N 270.358 0.932 0 40 CCAB Cc1nc(CN2CCOC[C@H](Cc3cnccn3)C2)no1 72386275 KGIUFAPCPNYWOO-GFCCVEGCSA-N 289.339 0.859 0 40 CCAB COCc1ccc(C(=O)N2CCO[C@@H](C(=O)O)C2)cc1 43701509 IRLUFIJFZSNLIF-GFCCVEGCSA-N 279.292 0.759 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CCC[C@@H](C(N)=O)C1 41999414 WDMOFWWVCOHDQN-LLVKDONJSA-N 278.356 0.303 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cncs2)CCN1C(C)C 72368441 URRDYVDECMMQAW-SNVBAGLBSA-N 296.396 0.424 0 40 CCAB Cc1cnc(C(=O)N2CC[C@H](Oc3cnccn3)C2)cn1 225795856 OPAMTPXYMLWIIJ-NSHDSACASA-N 285.307 0.869 0 40 CCAB Cc1cc(F)ccc1NC(=O)C(=O)NC[C@@H](C)O 42646206 OFBHJGBRIOZMQS-MRVPVSSYSA-N 254.261 0.570 0 40 CCAB CNC(=O)CCNC(=O)CCNC(=O)c1ccccc1C 48362885 UETRBSDKRDHQBC-UHFFFAOYSA-N 291.351 0.367 0 40 CCAB c1nc(-c2noc(C3CCNCC3)n2)c2[nH]cnc2n1 199798219 AJGRMLOXRKAJJV-UHFFFAOYSA-N 271.284 0.870 0 40 CCAB O=C1NCC[C@]12CN(CC1CC1)CC21CCNCC1 96243902 HQYWZEKEYVAJCH-HNNXBMFYSA-N 263.385 0.588 0 40 CCAB Cc1cnc(C(=O)N2CC[C@H](Oc3cnsn3)C2)cn1 618257434 WFFGNCPQQSJFBI-VIFPVBQESA-N 291.336 0.930 0 40 CCAB COCc1nc(Cn2c(C)nn(C(C)(C)C)c2=O)no1 97371763 HJOLQYULJVMFGM-UHFFFAOYSA-N 281.316 0.686 0 40 CCAB CN1CCO[C@@H](C(=O)Nc2cc(F)ccc2O)C1 96461240 SJTSLIHGXLVPNX-LLVKDONJSA-N 254.261 0.800 0 40 CCAB O=C(NC1CC1)[C@H]1C[C@]12CCN(C(=O)c1ccno1)C2 96227598 OZYHXOLMPVICFU-YGRLFVJLSA-N 275.308 0.805 0 40 CCAB Cn1cc(C(=O)N2CCOC[C@H]2c2ccn[nH]2)cn1 257301857 SAGGJNPKZRAKNO-NSHDSACASA-N 261.285 0.357 0 40 CCAB Cc1cnc(C(=O)N2CCOC[C@@H]2c2ccn[nH]2)cn1 257209170 BPGZNLKRIKSWME-GFCCVEGCSA-N 273.296 0.722 0 40 CCAB C[C@@H](N=c1ccc2nncn2[nH]1)C(C)(C)CN(C)C 581707390 TXTMOOGFJHTRQN-SNVBAGLBSA-N 262.361 0.934 0 40 CCAB C[C@H]1CN([C@@H](C)CNS(C)(=O)=O)C[C@@H](C)O1 58045407 QDMYPRKRRPHHSX-LPEHRKFASA-N 250.364 0.033 0 40 CCAB COc1ccc(CC(=O)N2CCn3cnnc3C2)cc1 72346443 PTZFETUMPBRUDR-UHFFFAOYSA-N 272.308 0.872 0 40 CCAB CCCNC(=O)CCc1ccc(S(N)(=O)=O)cc1 88318032 BHEIGYXIBNDTPT-UHFFFAOYSA-N 270.354 0.793 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H](O)[C@]2(CCNC2)C1 96957360 ZVVZJOWJJCCREB-MFKMUULPSA-N 256.346 0.968 0 40 CCAB CCc1cnc2c(c1OC)c(=O)n(CC)c(=O)n2C 9648918 FGKWIHZETDBQML-UHFFFAOYSA-N 263.297 0.686 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCc1cccs1 9915031 NRNISVJFXXXZQJ-MRVPVSSYSA-N 256.327 0.251 0 40 CCAB CCn1c(SCC(N)=O)nnc1-c1cn(C)nc1OC 12422618 DPYLHMKLLBGDBG-UHFFFAOYSA-N 296.356 0.285 0 40 CCAB O=C(c1ccccc1)N1CC(N2C(=O)CCC2=O)C1 244986191 JJQWHMZOMWTHNE-UHFFFAOYSA-N 258.277 0.660 0 40 CCAB C/C=C\C(=O)OCCN1CCN(C(=O)/C=C/C)CC1 17300815 IQWHNNBAGUABQB-UZNMPDEFSA-N 266.341 0.826 0 40 CCAB Cc1cc(C)n2nc(C(=O)N[C@H](C)Cn3cccn3)nc2n1 19117317 GEJJSAANYYBEJZ-SNVBAGLBSA-N 299.338 0.756 0 40 CCAB CN1CCO[C@](C)(C(=O)N2CCC(F)(F)CC2)C1 205679935 SEPMQEKUVVDBSI-NSHDSACASA-N 262.300 0.965 0 40 CCAB COc1ccc(S(=O)(=O)NCCCNC(C)=O)cc1 12979174 MPDSZUFELHPGMQ-UHFFFAOYSA-N 286.353 0.500 0 40 CCAB CC[C@H]1[C@@H](C(=O)O)CCN1S(=O)(=O)c1cnc[nH]1 583254465 JYJIEFORUNBBRY-YUMQZZPRSA-N 273.314 0.284 0 40 CCAB CC(=O)c1cc(C(=O)N2C[C@H]3C[C@H](C)O[C@H]3C2)n[nH]1 1565552499 XJWOFNRDFODQHK-VMAXQDLPSA-N 263.297 0.862 0 40 CCAB CN1CCN(C(=O)c2cn(C)nc2C(F)(F)F)CC1 20218986 KHWQCABZXZNMAD-UHFFFAOYSA-N 276.262 0.827 0 40 CCAB C[C@H]1CN(C(=O)c2sccc2-n2cnnn2)C[C@@H](C)O1 40523176 DBPNGPIYZHPZDI-DTORHVGOSA-N 293.352 0.973 0 40 CCAB COC(=O)C[C@@]1(C(=O)OC)OC(=O)c2ccccc2N1C 1734562 KZZPLERRUAJBJH-AWEZNQCLSA-N 293.275 0.726 0 40 CCAB Cc1ccc(F)c(S(=O)(=O)N[C@@H](C(N)=O)C(C)C)c1 69705218 BQORQGOSOIUHOZ-LLVKDONJSA-N 288.344 0.922 0 40 CCAB CN(C)c1ccc(CNC(=O)c2cnccn2)cn1 32818670 VEHBDLFUFODFJW-UHFFFAOYSA-N 257.297 0.868 0 40 CCAB CN1N=C(C(=O)Nn2cnc3ccccc3c2=O)CCC1=O 17849108 OACHCGPVUPISLH-UHFFFAOYSA-N 299.290 0.075 0 40 CCAB CCOC(=O)C(F)(F)[C@H](O)[C@H]1COC(C)(C)O1 21992777 OUFRYOWGFSOSEY-RNFRBKRXSA-N 254.229 0.697 0 40 CCAB in-vitro C[C@H]1CCCCN1C(=O)CSc1nc(N)cc(=O)[nH]1 8671285 SAMDVPIDUGIHNU-QMMMGPOBSA-N 282.369 0.845 0 40 CCAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C)C2=O)cc1 8643424 ZSDCZWHWEJDOET-OAHLLOKOSA-N 289.335 0.850 0 40 CCAB CCOC(=O)[C@](C)(N)c1ccc(S(C)(=O)=O)cc1 37514814 IXVAVRDFQLFUFI-GFCCVEGCSA-N 271.338 0.827 0 40 CCAB biogenic COC[C@@H](O)CN(C)C(=O)[C@@H]1Cc2ccccc2N1 42525962 NRJOXPVZTCOARY-AAEUAGOBSA-N 264.325 0.489 0 40 CCAB CN(C[C@@H]1CCCC[C@@H]1O)C(=O)NCc1ncn(C)n1 97049596 GTGYJJNWCRLGRK-QWRGUYRKSA-N 281.360 0.508 0 40 CCAB C[C@H]1CN(Cn2nc3ccccn3c2=O)[C@H](C)CO1 44910490 NQZNBQFOUWBRHZ-MNOVXSKESA-N 262.313 0.563 0 40 CCAB C[C@H](NS(=O)(=O)c1cnn(C)c1)c1cccnc1 44937248 AZNVSNIMZUHWRN-VIFPVBQESA-N 266.326 0.855 0 40 CCAB CN(C)S(=O)(=O)NCCN1CCc2ccccc2C1 28043074 CKOKXXUHPRZMMB-UHFFFAOYSA-N 283.397 0.441 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 36385867 ARZQCDWSVJQNEK-UTLUCORTSA-N 260.359 0.183 0 40 CCAB CCc1cnc(N2CCN(CCOCCO)CC2)s1 78947644 RMJUPWSNHWXPSK-UHFFFAOYSA-N 285.413 0.836 0 40 CCAB CNC(=O)C1(C(=O)N2CCC[C@@H]2Cn2cccn2)CCC1 69921733 QFWGCQAYXHNEQX-GFCCVEGCSA-N 290.367 0.790 0 40 CCAB COc1ccc(F)cc1CN1CCN(CCO)CC1 48581570 NKGLDXREOBHGNE-UHFFFAOYSA-N 268.332 0.944 0 40 CCAB CCCn1nc(C(=O)N2CC[C@@](C)(C(=O)O)C2)ccc1=O 62913661 XIBPBHWIKKYPEI-CQSZACIVSA-N 293.323 0.590 0 40 CCAB CCS(=O)(=O)N(C)CCCNC(=O)CC(F)(F)F 48963803 GNFODVFLXMMGAF-UHFFFAOYSA-N 290.307 0.727 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)N1CCC(CC(N)=O)CC1 65452677 ZACPWXYJTNHGIV-LLVKDONJSA-N 293.371 0.569 0 40 CCAB CC[C@@H](C)NC(=O)Cn1nnn(-c2cccs2)c1=O 14136715 LCINBIKZQGAZGK-MRVPVSSYSA-N 281.341 0.405 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)NC[C@H]1CCCO1 6527393 UOBNNXIJOIRMPU-SECBINFHSA-N 259.331 0.186 0 40 CCAB CCNC(=O)c1cc(C)nc(N2CCOCC2)n1 71195536 BNPUNAXQHGLOMY-UHFFFAOYSA-N 250.302 0.371 0 40 CCAB CCOC(=O)N1CCN(c2cnc(C(=O)OC)cn2)CC1 79111746 CVDHVQNNPZAQRF-UHFFFAOYSA-N 294.311 0.542 0 40 CCAB COC(=O)N1CN(C(=O)OC)CN(C(=O)OC)C1 4765239 HRCGLOHKYLYNQJ-UHFFFAOYSA-N 261.234 0.078 0 40 CCAB C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)NC(N)=O 6931533 NTYNECPFHDXUBS-SSDOTTSWSA-N 292.324 0.338 0 40 CCAB CCCn1c(SCC(=O)N2CCCC2)n[nH]c1=O 8184578 BNDWPZRQEORERT-UHFFFAOYSA-N 270.358 0.696 0 40 CCAB CN1CCN(c2cc(N3CCC[C@H]3CO)ncn2)CC1 83881695 JGFBOJCROAZRBX-LBPRGKRZSA-N 277.372 0.190 0 40 CCAB CCOC(=O)C1CCN(CCN2CCNCC2)CC1 22015100 UOHHGBLEJSKYTM-UHFFFAOYSA-N 269.389 0.167 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1ccn(C2CCCC2)n1 95466582 OGFZXISUQWBULC-OLZOCXBDSA-N 278.356 0.715 0 40 CCAB Cn1ncc(Nc2ccc3nnnn3n2)c1C(F)F 95442252 LXYJYTDVXLINNC-UHFFFAOYSA-N 266.215 0.934 0 40 CCAB CC1(C)CN(C(=O)[C@@H]2CCNC(=O)C2)CCS1 95415635 HUHNPJFCYSAQDW-SECBINFHSA-N 256.371 0.867 0 40 CCAB CS[C@@H](CO)[C@H](C)Nc1ccc2nnc(C)n2n1 89740951 CPJRXNJPHYFEJO-CBAPKCEASA-N 267.358 0.957 0 40 CCAB C[C@H]1CN(CCNC(=O)NCc2cc[nH]n2)C[C@H](C)O1 89936673 IUMBZWBHQLMIMO-QWRGUYRKSA-N 281.360 0.318 0 40 CCAB COC[C@@H]1CCN(C)C2(C1)CN(C(=O)c1cn(C)cn1)C2 306123144 AFOFSGKZMYRBMC-GFCCVEGCSA-N 292.383 0.603 0 40 CCAB CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2N)CC1 35329248 HIKCCTGAQYOWPY-UHFFFAOYSA-N 297.380 0.341 0 40 CCAB Cc1noc(-c2ccc3nnc(CC(=O)O)n3c2)n1 72221307 WTJLHQWMZYMAEZ-UHFFFAOYSA-N 259.225 0.715 0 40 CCAB CCNC(=O)[C@H]1CCCN(c2ncnc3c2cnn3C)C1 60863994 QHFLIUXKYDRYJA-JTQLQIEISA-N 288.355 0.716 0 40 CCAB COc1ccccc1-n1cnnc1CN1CCNCC1 85346260 ZIEGVOHLCYELKX-UHFFFAOYSA-N 273.340 0.681 0 40 CCAB COC(=O)c1cncc([C@@H]2C[C@H](C(=O)OC)ON2C)c1 44136482 HFYIQESXTHEYPA-WDEREUQCSA-N 280.280 0.718 0 40 CCAB in-vitro Nn1c(CN2CCCC2)nnc1CN1CCCC1 225148594 ZTSJCFPSLVIJCQ-UHFFFAOYSA-N 250.350 0.184 0 40 CCAB Cc1cc(C)cc(-n2c(=O)cc(C(=O)O)[nH]c2=O)c1 222648646 JFXYUEOREAVQOD-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB O=C1O[C@H]2C[C@]1(O)C[C@@H]1OC3(CCCCC3)O[C@H]21 95887531 ISPULBJNBWNBEL-GUDRVLHUSA-N 254.282 0.881 0 40 CCAB CN1CC[C@]2(CCC[C@H](CNS(=O)(=O)C3CC3)O2)C1 96208307 VMGNWYYIDUULLV-DGCLKSJQSA-N 288.413 0.712 0 40 CCAB N[C@H]1CCN(c2nccn(-c3ccccc3F)c2=O)C1 96530579 UFFNIGNNKBHJGF-JTQLQIEISA-N 274.299 0.909 0 40 CCAB Cc1nsc(C(=O)N2CCN(c3ncccn3)CC2)n1 96098487 IBYCCDVEVOTJOE-UHFFFAOYSA-N 290.352 0.599 0 40 CCAB CCS(=O)(=O)N[C@@H](C(=O)NC)c1ccc(F)c(F)c1 96427773 QSIVQEQIKOUTTA-SNVBAGLBSA-N 292.307 0.691 0 40 CCAB CN1CC[C@H]2C[C@H](C(=O)NCCc3ccccn3)O[C@@H]2C1 96066148 DFHDXXBLIOBXTG-NWANDNLSSA-N 289.379 0.850 0 40 CCAB C[C@@H]1CN(C[C@H](O)Cn2cccn2)C[C@@H](C)S1=O 331167676 MXIQAVGDZRMVML-UTUOFQBUSA-N 271.386 0.085 0 40 CCAB CC(C)Cc1cc(C(=O)NC[C@H](O)c2cnn(C)c2)[nH]n1 96447028 QQXLHDWUVRJCMI-ZDUSSCGKSA-N 291.355 0.805 0 40 CCAB COCC[C@H]1CN(C(=O)c2ccn(C)n2)Cc2ccnn21 248146433 RXMPIICKACJMIE-LBPRGKRZSA-N 289.339 0.850 0 40 CCAB CC(C)(COCc1ccccc1)NC(=O)Cn1cnnn1 252495752 OZCNJZWXKQKFTQ-UHFFFAOYSA-N 289.339 0.785 0 40 CCAB NC(=O)CN1CCC2(CC1)CO[C@@H](Cc1cnccn1)C2 257313808 UUFNCAUNJFPSSD-ZDUSSCGKSA-N 290.367 0.376 0 40 CCAB CCN1CC[C@@H]2[C@@H](C1)OCCN2S(=O)(=O)C1CC1 252485400 GTXMWJVXHKIYMF-VXGBXAGGSA-N 274.386 0.274 0 40 CCAB CN(C)c1nccnc1[C@@H]1CN(Cc2cc[nH]n2)CCO1 257232960 GNCYQGKKYVDPRS-LBPRGKRZSA-N 288.355 0.839 0 40 CCAB CN1CCN(Cc2ccc(F)c(F)c2)C[C@@H](C(N)=O)C1 257270870 MVZNQIZYPZCIPP-NSHDSACASA-N 283.322 0.814 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)c1ccnnc1 257237001 HEUIVNCHNLAIRE-JHJVBQTASA-N 287.323 0.558 0 40 CCAB CN1C(=O)CC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O 263583130 ZMPVAZAJLGZKRN-VXGBXAGGSA-N 290.319 0.419 0 40 CCAB CC(C)c1ccc(C(=O)NC2(C(N)=O)CCOCC2)nc1 365811606 DBAFEIMENSOJLB-UHFFFAOYSA-N 291.351 0.969 0 40 CCAB CCn1cc(I)c(CO)n1 685936380 UPTDLTLEZOHBOD-UHFFFAOYSA-N 252.055 1.000 0 40 CCAB CCNC(=O)N1CCCSC[C@@H]1CN1CCOCC1 90609197 HOPKJGQDCYWTJY-LBPRGKRZSA-N 287.429 0.856 0 40 CCAB CCN(C)S(=O)(=O)NCc1cn2cccc(C)c2n1 95454381 JUWRUMHLFFMSKZ-UHFFFAOYSA-N 282.369 0.929 0 40 CCAB Cc1cc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)no1 96121948 HAWRNGDERSZHCM-UHFFFAOYSA-N 286.353 0.878 0 40 CCAB C[C@@H](NCC(=O)N1CCOCC1)C1CCOCC1 96492037 KHFROWFDPSPKQG-LLVKDONJSA-N 256.346 0.250 0 40 CCAB COC(=O)C[C@]1(C(=O)OC)OC(=O)c2ccccc2N1C 5104692 KZZPLERRUAJBJH-CQSZACIVSA-N 293.275 0.726 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H]1CCCNC1 22013939 YQCHKZLUQNZNET-RKDXNWHRSA-N 258.318 0.964 0 40 CCAB O=C1NCCC[C@@H]1N1CCC(Oc2ncc(F)cn2)CC1 1888834125 RYNYFLOVWKUBNM-LBPRGKRZSA-N 294.330 0.738 0 40 CCAB O=C([C@H]1CN(Cc2cccnc2)CCO1)N1CCOCC1 1889099167 XFEFIOUFMQQQQP-CQSZACIVSA-N 291.351 0.141 0 40 CCAB COCC(=O)NCCN1CCN(c2ccccc2F)CC1 38590529 CQKZJLBVLVLQFI-UHFFFAOYSA-N 295.358 0.710 0 40 CCAB O=C(NCc1ccc(C(=O)O)cc1)NC[C@H]1COCCO1 40604971 OBHLTWFXIKYROF-LBPRGKRZSA-N 294.307 0.599 0 40 CCAB CC(C)(C(=O)O)C(=O)NCc1cccc(C(N)=O)c1 567966786 BGZZJRNCUMLUMM-UHFFFAOYSA-N 264.281 0.513 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccccc1 40961 JYYCNSRVZOYYTI-UHFFFAOYSA-N 271.280 0.054 0 40 CCAB COCC(=O)NCc1nnnn1-c1ccc(F)cc1 10594405 DACNRONEZCKWPD-UHFFFAOYSA-N 265.248 0.064 0 40 CCAB CC1=Nn2c(nnc(CCC(=O)O)c2=O)S[C@H]1C 20272632 UNEVMHGXMOBWSX-LURJTMIESA-N 268.298 0.374 0 40 CCAB CN(C(=O)c1cccc2cn[nH]c12)[C@@H]1CCS(=O)(=O)C1 40494135 FQXHACDWLNDKNU-SNVBAGLBSA-N 293.348 0.822 0 40 CCAB O=C(NCc1ccccc1Cl)[C@@H]1C[C@H](O)CN1 20434074 CYOMELBLAYXDLS-ONGXEEELSA-N 254.717 0.679 0 40 CCAB NC(=O)CCCNC(=O)c1cnn(-c2ccccc2)c1 40523782 JYSDMKWVEKZJAT-UHFFFAOYSA-N 272.308 0.868 0 40 CCAB CCOC(=O)C1=C(NN(C)c2ccccc2)C(=O)N(C)C1 42092 ZNXMXTHCKMIMLB-UHFFFAOYSA-N 289.335 0.917 0 40 CCAB O=C(O)[C@H](CS(=O)(=O)c1ccccc1)N1CCOCC1 32627294 KGWZYBXPGDESGC-LBPRGKRZSA-N 299.348 0.246 0 40 CCAB in-vitro CCOC(=O)[C@H](NC(C)=O)[C@H](O)c1ccccc1 1561862 SGLBFMMJGKAWGH-VXGBXAGGSA-N 251.282 0.788 0 40 CCAB COc1cc(N2C(=O)C=CC2=O)ccc1N1C(=O)C=CC1=O 1703833 XNQDMRZDZGPNHW-UHFFFAOYSA-N 298.254 0.554 0 40 CCAB COCCCNC(=O)CN1C(=O)COc2ccc(C)cc21 3907238 GBKWRDOVNOROCD-UHFFFAOYSA-N 292.335 0.873 0 40 CCAB COc1ccc([C@@H](C)NC(=O)C(=O)NCCCO)cc1 6468948 OZEAYSLBABBHEY-SNVBAGLBSA-N 280.324 0.371 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc(F)cc1 100187981 PTRCHJYTVZWXFU-OZTPJHRESA-N 289.262 0.631 0 40 CCAB CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1C 12437107 OCWRIZLQAKGMPN-ORMVGFHCSA-N 286.324 0.705 0 40 CCAB NC(=O)c1cccc(C(=O)N(CC(=O)O)C2CC2)c1 37650738 DSTJOLBNOMGEMO-UHFFFAOYSA-N 262.265 0.475 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)COC[C@H]1CCCO1)C2 72279424 WXPZZKOASPDHNV-QWHCGFSZSA-N 293.367 0.818 0 40 CCAB O=C(NCc1cccc(Br)c1)[C@H]1C[C@H](O)CN1 42419120 ODTXPUOASNIPPJ-WDEREUQCSA-N 299.168 0.788 0 40 CCAB CC(C)CCn1c2c(c(=O)[nH]c1=O)[C@@H](C(=O)O)CC(=O)N2 100434998 DMZLAABZBNCOMM-ZETCQYMHSA-N 295.295 0.093 0 40 CCAB COc1ccc(CNC(=O)N2CCNC(=O)[C@H]2C)cn1 106523744 RIZMVGQWZRADKC-SECBINFHSA-N 278.312 0.120 0 40 CCAB CCCNC(=O)CCCN1C(=O)NC(C)(C)C1=O 25425769 VRRFCDFFQNYLDB-UHFFFAOYSA-N 255.318 0.623 0 40 CCAB CCn1c(=O)oc2cc(S(=O)(=O)N(C)C)ccc21 58278621 QTOOZPLXNUYZCS-UHFFFAOYSA-N 270.310 0.865 0 40 CCAB COC(=O)c1cn(CC(=O)Nc2ccc(OC)cc2)nn1 58245425 USYPMRAZFWVCPM-UHFFFAOYSA-N 290.279 0.712 0 40 CCAB C[C@@H](CO)NC(=O)NCCc1ccc2c(c1)OCO2 44953908 KPNGRAOHEKBKLR-VIFPVBQESA-N 266.297 0.638 0 40 CCAB Cn1ccc(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)n1 44907111 CWLLHJMYIWJYRX-VIFPVBQESA-N 286.357 0.173 0 40 CCAB O=C(NCc1ccccn1)NC[C@@H]1CCS(=O)(=O)C1 44946322 ITJDAFCOJANJCQ-JTQLQIEISA-N 283.353 0.316 0 40 CCAB Cc1nc(CNC(=O)N[C@H]2CCCCNC2=O)cs1 45342452 FRAKMJHNUWYVHV-JTQLQIEISA-N 282.369 0.919 0 40 CCAB CCN(CC)CCNC(=O)c1cccc(C(=O)O)n1 36756793 PENODCSIRGPRPZ-UHFFFAOYSA-N 265.313 0.851 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)CN2CCCC2)C1 48362072 NZSLRERYLUXNDE-LBPRGKRZSA-N 268.357 0.884 0 40 CCAB COc1ccccc1NC1=CC(=O)N(CCO)C1=O 11613091 UIRFDBOHEROLNV-UHFFFAOYSA-N 262.265 0.352 0 40 CCAB CCc1noc(Cn2c(-c3ccccn3)noc2=O)n1 69374718 LYWUQQNUPQYMEI-UHFFFAOYSA-N 273.252 0.892 0 40 CCAB Cc1ccc(CNC(=O)CC[C@H]2NC(=O)NC2=O)cc1F 12921541 SJKMSBXVGFAEQB-LLVKDONJSA-N 293.298 0.739 0 40 CCAB O=C(CCOC[C@@H]1CCCO1)N[C@@H]1CCc2nccn2C1 97197537 KHOVGYDHCHTHAL-OLZOCXBDSA-N 293.367 0.900 0 40 CCAB NC(=O)c1ccc(OCC(=O)NCC(F)(F)F)cc1 6290059 GYOAONLFJIVICS-UHFFFAOYSA-N 276.214 0.843 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@H]1CCc2nnc(C)n2C1 65584918 ZASLQROFIKGIEU-NSHDSACASA-N 289.339 0.865 0 40 CCAB O=C(NCC(=O)N1CCC(C(=O)O)CC1)c1ccccc1 6645566 ZUUISFSUTQXIJA-UHFFFAOYSA-N 290.319 0.740 0 40 CCAB O=C(c1nc(-c2cccnc2)no1)N1CCOCC1 6841810 KQJSNNVJVSMPAG-UHFFFAOYSA-N 260.253 0.604 0 40 CCAB COCc1ccc(C(=O)NC[C@](C)(O)C(=O)O)cc1 90274944 HUOHXVGYPNCIPG-ZDUSSCGKSA-N 267.281 0.398 0 40 CCAB O=C1CNC(=O)N1CCCN1CCC(c2cn[nH]c2)CC1 97202841 BRXOICUJCFSCSP-UHFFFAOYSA-N 291.355 0.531 0 40 CCAB NC1CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)CC1 71775333 MMKNSOCGUYVJJC-UHFFFAOYSA-N 289.314 0.970 0 40 CCAB Cn1cc([C@@H]2CCCN2C(=O)c2ccc(C(N)=O)cn2)cn1 71796585 WKOABXYUGAGISJ-ZDUSSCGKSA-N 299.334 0.891 0 40 CCAB Cn1cc([C@H]2CCCN2C(=O)c2ccc(C(N)=O)cn2)cn1 71796586 WKOABXYUGAGISJ-CYBMUJFWSA-N 299.334 0.891 0 40 CCAB O=C(Cn1nnn(-c2ccccc2)c1=O)NCc1ccco1 9836610 BQIUQCAVYPNBKJ-UHFFFAOYSA-N 299.290 0.338 0 40 CCAB Cn1cnn(CC(=O)NCc2ccccc2F)c1=O 95442521 DCOWLTSPARDFNG-UHFFFAOYSA-N 264.260 0.037 0 40 CCAB CN(C)c1nc2cc(NC(=O)Cn3cnnn3)ccc2o1 95421487 SHHYCQFHNBWSDH-UHFFFAOYSA-N 287.283 0.519 0 40 CCAB COC(=O)[C@H]1CN(CCc2ccncc2)C[C@@H](C)O1 89496915 CULUGBOISVQPCM-DGCLKSJQSA-N 264.325 0.886 0 40 CCAB O=C(NCCCN1CCOCC1)c1cn2ccccc2n1 89878884 FQUKBVRTCHSIEY-UHFFFAOYSA-N 288.351 0.786 0 40 CCAB CCOC[C@@H](O)CN1CCC[C@H](C(=O)N2CCCC2)C1 79099953 WGCZQURPWKONMU-KBPBESRZSA-N 284.400 0.718 0 40 CCAB CN(C(=O)OCc1ccccc1)[C@H]1CCN(C(=O)CN)C1 79412257 YOUMRZSHXZTNPP-ZDUSSCGKSA-N 291.351 0.815 0 40 CCAB CC(C)[C@@H](CNC(=O)CN(C)C1CC1)N1CCN(C)CC1 75182167 AKBCHKSDEQAYPP-OAHLLOKOSA-N 296.459 0.469 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C(=O)O)cc1 218600915 FZYGAOKWAWJVEE-YRGRVCCFSA-N 297.376 0.932 0 40 CCAB CC(C)N1CCC[C@@H](N(C)C2(CO)CCOCC2)C1=O 192812500 HUSQCGHBLNSRSC-CYBMUJFWSA-N 284.400 0.859 0 40 CCAB Cc1cc(F)ccc1NC(=O)C(=O)NC[C@H](C)O 42646207 OFBHJGBRIOZMQS-QMMMGPOBSA-N 254.261 0.570 0 40 CCAB Cc1ncnc2c1CCN(C(=O)[C@H]1CCCO1)CC2 96083924 FWMFVUYUJKTXKB-CYBMUJFWSA-N 261.325 0.891 0 40 CCAB Cc1cnc(N2CC3(CCN(S(C)(=O)=O)C3)C2)nc1 96202615 OUNYHVAWTSRLFC-UHFFFAOYSA-N 282.369 0.257 0 40 CCAB CC(=O)N(C(C)C)[C@H]1CC[C@H](NC(=O)CN)CC1 242495104 FUOVQPPWKAUPFM-HAQNSBGRSA-N 255.362 0.629 0 40 CCAB C[C@@H]1c2nc(CC(=O)N3CCOCC3)cn2CCN1C 248092037 CHJCLLMUDQCMFZ-LLVKDONJSA-N 278.356 0.291 0 40 CCAB COCCN1C(=O)CO[C@H]2CN(CCC(F)(F)F)C[C@@H]21 257284815 PELCLQJWGQBKIL-UWVGGRQHSA-N 296.289 0.497 0 40 CCAB CC(=O)N1CCNC[C@H]1C(=O)NC1CCCCC1 257325361 WSPZZIKBWOZYFG-LBPRGKRZSA-N 253.346 0.256 0 40 CCAB COc1ccc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cc1 257277149 NWQFZFIYBPKSOT-CHWSQXEVSA-N 264.325 0.442 0 40 CCAB CN1CCN(C(=O)CN2CCN(C3CC3)C2=O)C(C)(C)C1 613168575 HVBZNLIIVMQILL-UHFFFAOYSA-N 294.399 0.439 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(C(=O)c1n[nH]c3c1CCC3)C2 575404678 PDMZZPUXJOQJBV-SNVBAGLBSA-N 291.351 0.918 0 40 CCAB CCn1cc(CN2Cc3ncn(C)c3C[C@H]2CO)cn1 585094546 AQJWOSOMLOEIHD-LBPRGKRZSA-N 275.356 0.556 0 40 CCAB CNC(=O)C[C@@]1(COC)CN(c2cc(C)ncn2)CCO1 585277762 XSTNXHGYBGIXEZ-AWEZNQCLSA-N 294.355 0.143 0 40 CCAB Cc1noc(C)c1CNC(=O)C1=NN(C)C(=O)CC1 48365994 DLUQPPXFNIYOIF-UHFFFAOYSA-N 264.285 0.516 0 40 CCAB C[C@]1(C(=O)N[C@H]2CCCS(=O)(=O)C2)CCCNC1 69143799 FMWPRUMJPSBQBZ-JQWIXIFHSA-N 274.386 0.070 0 40 CCAB CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@H]12)[C@@H]43 72320480 LEYGRBGYJYVHJL-BHSDONMTSA-N 292.287 0.922 0 40 CCAB biogenic,in-vitro C[C@]1([C@H]2CCCN(CCOCC3CC3)C2)NC(=O)NC1=O 72300809 BPURLECTBMZBHJ-SWLSCSKDSA-N 295.383 0.723 0 40 CCAB CS(=O)(=O)N[C@@H](CO)C[C@H](O)c1ccccc1 95436035 JRTDMNZQWFHWRK-MNOVXSKESA-N 259.327 0.020 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@H](Oc2nccs2)C1 585320660 MYNOYSJYLDEOCU-QMMMGPOBSA-N 282.325 0.741 0 40 CCAB O=C1CN(C(=O)c2ccccn2)[C@@H]2CCCC[C@@H]2N1 89878912 PUCHBCHQOZGSBV-CMPLNLGQSA-N 259.309 0.965 0 40 CCAB CC(C)(NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)O 40910184 NKIFDQNGRLEEDI-VIFPVBQESA-N 282.340 0.757 0 40 CCAB Cc1ncnc(C(=O)N[C@@H]2CCSC2=O)c1C 1888834204 SYMJIGUMWZZHTI-MRVPVSSYSA-N 251.311 0.855 0 40 CCAB O=c1n(CN2CCC[C@H](O)C2)nc2c3ccccc3ncn12 12181777 RCIVDZMOSIIYBI-NSHDSACASA-N 299.334 0.458 0 40 CCAB CCCCc1c(O)nc(NCCC[C@H](N)C(=O)O)[nH]c1=O 16951302 PCWHQTKECHRQCQ-VIFPVBQESA-N 298.343 0.422 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)C[C@@H](C)O1 17008945 QGEBSPUADLHOLP-FAFNCHIJSA-N 283.324 0.500 0 40 CCAB Cc1ccsc1[C@H](O)CNC(=O)c1cn(C)nn1 206698864 KJHJCYKEEYYPGG-SECBINFHSA-N 266.326 0.648 0 40 CCAB Cn1ccnc1N1CCN(C(=O)[C@H]2CCOC2)CC1 265773653 PENUFOSBVOMHHK-NSHDSACASA-N 264.329 0.105 0 40 CCAB O=C([C@H]1CN(c2nccs2)CCO1)N1CCSCC1 1888844687 ZHVTYMIBGFNQJM-SNVBAGLBSA-N 299.421 0.924 0 40 CCAB COc1cccc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1 1889099242 ZRILMEGUGBIVEC-LBPRGKRZSA-N 291.351 0.918 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NC2CC2)C[C@H](C)O1 24573411 KWPBDYAGGDBLMS-IUCAKERBSA-N 255.318 0.084 0 40 CCAB O=C(CCn1cncn1)NCc1cccc(C(=O)O)c1 37716557 KQMQIVRTKZDSLJ-UHFFFAOYSA-N 274.280 0.683 0 40 CCAB CN1C(=O)N[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C1=O 9420518 XWPQSLREIDKIFQ-SECBINFHSA-N 281.234 0.589 0 40 CCAB Cn1cc(C(=O)NC[C@](C)(O)c2ccco2)nn1 206716389 INLFTVTYLMTBTB-NSHDSACASA-N 250.258 0.046 0 40 CCAB CCCCN1C(=O)NC(=O)/C(=C(/C)NCCN(C)C)C1=O 20327376 KLVXHWZWAFNJJQ-ZHACJKMWSA-N 296.371 0.290 0 40 CCAB CCCn1nc(C(=O)N[C@@H](C)[C@@H]2CCCO2)ccc1=O 40508973 ASQUYLVUHNABCG-JQWIXIFHSA-N 279.340 0.951 0 40 CCAB COC(=O)[C@]12C[C@H]3C[C@H](C[C@@](C(=O)OC)(C1)C3=O)C2=O 126545 AGCGBVXRBQTMPO-VAXLJCBTSA-N 280.276 0.277 0 40 CCAB O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@@H]1CCCO1 11891078 HQQZERKHHCYPPS-NEPJUHHUSA-N 263.293 0.978 0 40 CCAB Nc1nc(SCCCSc2n[nH]c(N)n2)n[nH]1 18194200 NVWWWXNDFCSWDS-UHFFFAOYSA-N 272.363 0.362 0 40 CCAB CCn1nc(C)c(CNC[C@@H]2CN(C)CCO2)c1C 69347291 MZLSFIHELSCVCF-CYBMUJFWSA-N 266.389 0.940 0 40 CCAB O=S(=O)(c1ccc2no[n+]([O-])c2c1)C(F)(F)F 1255191 MCGQHFSTNOVJHT-UHFFFAOYSA-N 268.172 0.755 0 40 CCAB Cc1cc(C)n(-c2ccc(N(CCO)CCO)nn2)n1 1580563 HKLYLUMFROWHNS-UHFFFAOYSA-N 277.328 0.070 0 40 CCAB CN(C)C(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382772 PQVCPRQEKNGUQH-XRRVDJEJSA-N 276.336 0.662 0 40 CCAB CCOC(=O)Cc1csc(NC(=O)CCNC(C)=O)n1 21529668 GXGLZAKRVSRMIG-UHFFFAOYSA-N 299.352 0.713 0 40 CCAB C[n+]1cccc(CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 4755907 HEMUIXMMIUNTKT-KPWCQOOUSA-N 269.324 0.818 0 40 CCAB O=C1CN(C(=O)Nc2ccc3c(c2)OCCO3)CCN1 8328833 VQMLAZAQTFABOO-UHFFFAOYSA-N 277.280 0.422 0 40 CCAB CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H]2OC(=O)C[C@@H]21 104281511 DOCCMIOGWPGCIS-YTWAJWBKSA-N 256.254 0.433 0 40 CCAB CN1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 23095798 LGGOVEXCGUZYMM-UHFFFAOYSA-N 268.748 0.921 0 40 CCAB Cc1cnc(C(=O)N2C[C@H]3[C@H](NC(=O)N(C)C)[C@H]3C2)cn1 107253841 YPKCUGCEZXLHLS-IAZYJMLFSA-N 289.339 0.127 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](N)[C@@H]1N 22861173 AIOJNMKYPYMIQY-GAURVVSWSA-N 280.324 0.127 0 40 CCAB Cc1ccc(N2C(=O)C=C(n3ncnc3N)C2=O)cc1 20636498 YRIQTVKCPWNTNY-UHFFFAOYSA-N 269.264 0.583 0 40 CCAB COCCNC(=O)NC(=O)CN(C)[C@H](C)C(C)(C)C 27134105 ZPWBSGSOKJNMKA-SNVBAGLBSA-N 273.377 0.825 0 40 CCAB CCn1cc(S(=O)(=O)NCC2CC2)cc1C(=O)O 36863970 HIZLHEDOWYXRCG-UHFFFAOYSA-N 272.326 0.895 0 40 CCAB CCOC(=O)N[C@H]1CCCN(C(=O)c2ccc(O)nn2)C1 48354201 DENXTAJXMUSPLP-VIFPVBQESA-N 294.311 0.533 0 40 CCAB Cc1noc(CNCC2CCN(C[C@H](C)O)CC2)n1 69570216 WCUGAVZKKAOARX-JTQLQIEISA-N 268.361 0.560 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCCN1C)N1CCOCC1 69528823 PDTVFOFNSOUGCV-QLFBSQMISA-N 295.427 0.792 0 40 CCAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(CO)cc1 6082230 JDEZVLSUQZQWDS-QMMMGPOBSA-N 280.280 0.180 0 40 CCAB CCc1oc(C(=O)N2CCOC[C@H]2C(N)=O)cc1C 91782809 TUYZTWJRLOEDRQ-VIFPVBQESA-N 266.297 0.477 0 40 CCAB Nc1nnc(SCc2cc(O)n3ncnc3n2)s1 17831984 KJTGZFIVTPUXMA-UHFFFAOYSA-N 281.326 0.556 0 40 CCAB NC(=O)[C@H]1C[C@H](O)CN1Cc1ncc(-c2ccccc2)o1 65606293 PVEFUMCKIKTZCE-NWDGAFQWSA-N 287.319 0.762 0 40 CCAB CC(=O)NCCS(=O)(=O)N1CCc2ccccc21 8736360 XIGLQWLWWCXSFN-UHFFFAOYSA-N 268.338 0.515 0 40 CCAB COc1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21 6670323 LPXQGRLCRCZNNA-WPRPVWTQSA-N 298.389 0.555 0 40 CCAB C[C@H](O)[C@@H](NC(=O)c1ccccc1Cl)C(=O)O 4992568 RCUHLDWTVRKYER-IMTBSYHQSA-N 257.673 0.904 0 40 CCAB CCNS(=O)(=O)CCN[C@@H](C)CC(C)(C)OC 97032861 DZVWTFQYHICEDV-JTQLQIEISA-N 266.407 0.719 0 40 CCAB CCn1cc(C(=O)N[C@@](CC)(C(N)=O)C(C)C)cn1 97081656 CXZGRRSTKSTOOM-CYBMUJFWSA-N 266.345 0.923 0 40 CCAB C[C@@H]1CN(CCn2cncn2)CCN1Cc1nccn1C 71863863 MLGCIUDEJUFWSA-CYBMUJFWSA-N 289.387 0.218 0 40 CCAB O=C(Nc1ccc2c(c1)CCO2)N[C@@H]1CCS(=O)(=O)C1 71905353 STERWAUTLMZYFN-LLVKDONJSA-N 296.348 0.930 0 40 CCAB CN(CCNS(C)(=O)=O)CCc1ccncc1 71904674 FPRSTJHRDJLDRU-UHFFFAOYSA-N 257.359 0.105 0 40 CCAB c1cnnc(N2CCC[C@@H]2CNCc2cc[nH]n2)c1 72254090 MLJUPRFHDALYTG-GFCCVEGCSA-N 258.329 0.958 0 40 CCAB C[C@@H](Oc1ccc(OC(=O)[C@H]2COCCO2)cc1)C(N)=O 78874645 MUIGJARXVMMXHM-BXKDBHETSA-N 295.291 0.260 0 40 CCAB COC(=O)C1=C(c2ccccc2)S(=O)(=O)CCO1 72193620 TXCGJKMKRNBWMS-UHFFFAOYSA-N 268.290 0.973 0 40 CCAB O=C(c1cn[nH]n1)N1CCC[C@H](c2nnc3ccccn23)C1 72153301 SMLZUCVUPLYJLB-JTQLQIEISA-N 297.322 0.867 0 40 CCAB COC(=O)[C@@H](C)CS(=O)(=O)NCc1nc(C)cs1 72314039 NKKIGYUKGQWZSV-ZETCQYMHSA-N 292.382 0.680 0 40 CCAB CC(C)(C)NC(=O)CN1CCN(C[C@H]2CCOC2)CC1 97356888 BPLFRESWPLREBG-CYBMUJFWSA-N 283.416 0.555 0 40 CCAB Cc1ccsc1C(=O)N(C[C@H](C)O)S(C)(=O)=O 79017970 VPJUPHMVHIWDHL-QMMMGPOBSA-N 277.367 0.839 0 40 CCAB CNC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 95402547 WHNWYPJZSZIVGX-UHFFFAOYSA-N 253.302 0.377 0 40 CCAB Cc1nc(C)c(C(=O)N2CCOC[C@@H]2C(=O)O)s1 88374000 AZCLIRYWGUHEMX-MRVPVSSYSA-N 270.310 0.686 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@H]2CCCN(C(C)=O)C2)C1 95950688 FNDIAXRCVLDVRK-KBPBESRZSA-N 295.383 0.372 0 40 CCAB CN(CCO)S(=O)(=O)c1ccc(Cl)c(N)c1 37383099 YQCYYFYEWSOXKB-UHFFFAOYSA-N 264.734 0.535 0 40 CCAB O=C(NCC[C@H]1CNCc2ccnn21)N1CCCC1 306129315 IAMALWKZZCGITJ-NSHDSACASA-N 263.345 0.723 0 40 CCAB COC(=O)[C@H]1CCCCN1C(=O)c1cnn(C)c1 42647642 RHAMHPLWWKYGKA-SNVBAGLBSA-N 251.286 0.588 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)CCn1cncn1)C2 72279144 VTWRIJHFSNHCGM-LLVKDONJSA-N 274.328 0.304 0 40 CCAB COc1ccc(S(N)(=O)=O)cc1N1CCCC1=O 38772672 XRFNTPHUIYNTNL-UHFFFAOYSA-N 270.310 0.469 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CO 218545090 HRSUERBBNBWIPD-TUAOUCFPSA-N 273.329 0.416 0 40 CCAB COc1cc(O)c2c(c1C)[C@](C)(O)[C@@H](CO)OC2=O 31162188 CUCFSOKADUSMPF-NOZJJQNGSA-N 268.265 0.448 0 40 CCAB biogenic,in-vitro CCOC(=O)Cn1c(=O)[nH]c2sc3c(c2c1=O)CCC3 34730213 FQTKJKJUYRWQCG-UHFFFAOYSA-N 294.332 0.803 0 40 CCAB Cc1cc(C)nc(CC2CCN(CC(N)=O)CC2)n1 72363756 HALUKENIIACMKF-UHFFFAOYSA-N 262.357 0.833 0 40 CCAB O=C1CCSC[C@H](C(=O)Nc2ccc3c(c2)OCO3)N1 75171259 JJDYVWRZVXVRDF-SECBINFHSA-N 294.332 0.976 0 40 CCAB C=C1c2ccccc2C(=O)N1CCC(=O)N1CCNC(=O)C1 40480639 CNFQONBZNUQKJV-UHFFFAOYSA-N 299.330 0.462 0 40 CCAB COC[C@@H]1CCC[C@@]12CN(S(=O)(=O)C1CC1)CCO2 96051861 GGZUIBDFELSECB-WCQYABFASA-N 289.397 0.996 0 40 CCAB CCn1nccc1C1CCN(S(=O)(=O)C2COC2)CC1 333400701 FHYFKDNEOGBYHR-UHFFFAOYSA-N 299.396 0.811 0 40 CCAB CCS(=O)(=O)C[C@@]1(C(C)(C)C)OC[C@H](CO)O1 96531896 IXSFMRWOUUKAOH-GXSJLCMTSA-N 266.359 0.571 0 40 CCAB CO[C@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cccnc1 96041935 JBTOKQXIRMBDSL-RWMBFGLXSA-N 298.364 0.649 0 40 CCAB CO[C@@H]1CN(C(=O)c2ocnc2C)Cc2ccnn2C1 248046814 QPXQNPQSYZBIHQ-LLVKDONJSA-N 276.296 0.851 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1nccnc1C 585278407 SNQKBHHUYVEKNE-CQSZACIVSA-N 292.339 0.282 0 40 CCAB COC[C@H](C)NC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 58312374 GHIKKDHHVDJOKY-WDEREUQCSA-N 256.346 0.642 0 40 CCAB CCOc1ccc(C(=O)N2CCn3ncnc3C2)o1 72398399 GFZXLJSPZUTILW-UHFFFAOYSA-N 262.269 0.926 0 40 CCAB O=C(NC[C@@]1(O)CCSC1)c1[nH]nc2c1CCCC2 82965975 VTANUIRKVAQJCK-ZDUSSCGKSA-N 281.381 0.886 0 40 CCAB COCC(=O)N1CC[C@@H](Oc2ncc(Cl)cn2)C1 575413871 IWGWEEPEYKMYPP-SECBINFHSA-N 271.704 0.756 0 40 CCAB O=C(Cc1cccc(F)c1)N1C[C@H]2C[C@H]1CS2(=O)=O 575605522 FPVXWQPUOAXBDU-NWDGAFQWSA-N 283.324 0.766 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1cnc(F)c(F)c1 232320688 HVRZUACIRMYJIG-UHFFFAOYSA-N 259.061 0.613 0 40 CCAB COCCNC(=S)Nc1ccc(C(N)=O)cc1 13798588 XVSGESKHUWBARM-UHFFFAOYSA-N 253.327 0.718 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2ccc(O)nn2)CC1 21894609 AQQHMZIECNDNIE-UHFFFAOYSA-N 280.284 0.097 0 40 CCAB CC(=O)NCCCNS(=O)(=O)c1ccccc1F 32771358 VNKBBIJPBRKBRE-UHFFFAOYSA-N 274.317 0.630 0 40 CCAB COc1cnc(O[C@H]2CCN(CC(=O)NC3CC3)C2)nc1 2087045670 AXQMGGZJLYPICW-NSHDSACASA-N 292.339 0.217 0 40 CCAB COCC(=O)N1C[C@@H]2C[C@H](Cc3nc(C)no3)O[C@@H]2C1 2055716006 QIUDXFUSMLIYKY-HBNTYKKESA-N 281.312 0.183 0 40 CCAB CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1 54601 MNIMPSLUVONIJO-SECBINFHSA-N 256.327 0.408 0 40 CCAB NC(=O)Cc1ccccc1NC(=O)N1CCOCC1 40527110 MYTSDJGLFRXAOH-UHFFFAOYSA-N 263.297 0.579 0 40 CCAB CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C 40469 AUWVLMIKNAROCO-UHFFFAOYSA-N 268.342 0.801 0 40 CCAB Cc1nc(CCNC(=O)[C@@H]2CC(=O)N(C)C2)cs1 46329185 OHKKVRCTPFHLCM-SECBINFHSA-N 267.354 0.589 0 40 CCAB O=C1CS(=O)(=O)CC(=O)N1c1ccc(F)cc1F 1046022 POUNBOQYJHUOQY-UHFFFAOYSA-N 275.232 0.253 0 40 CCAB CC(C)OCCCNC(=O)C(=O)NCc1ccccn1 6328090 QQVWUUVGDNQNJX-UHFFFAOYSA-N 279.340 0.629 0 40 CCAB O=C(CNS(=O)(=O)c1ccccc1)N1CCCCC1 479228 CMVGVCQUFHNVDG-UHFFFAOYSA-N 282.365 0.977 0 40 CCAB COC(=O)[C@@H]1C(=O)NC(=S)N[C@@H]1c1ccccc1 503556 DRCHGWPEXACMMZ-DTWKUNHWSA-N 264.306 0.521 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccn(C)n1 2803517 DYZAPMADEFRFLO-UHFFFAOYSA-N 255.303 0.561 0 40 CCAB Cc1nn2c3ccccc3n(CC(=O)O)c2nc1=O 983370 WTCJCINVAPBJGF-UHFFFAOYSA-N 258.237 0.437 0 40 CCAB Cc1nn(C)c(=O)c(C(=O)N2CCCC[C@H]2C(=O)O)c1C 37437200 RECZZDVBFYZDTB-JTQLQIEISA-N 293.323 0.476 0 40 CCAB CCOC(=O)CSc1nc(=O)n2ccccc2n1 1384990 GSJMHVQLCWYAII-UHFFFAOYSA-N 265.294 0.745 0 40 CCAB CCOCCCNC(=O)[C@@H]1CCCCN1S(C)(=O)=O 55963523 SFQHGYPJENDPMW-NSHDSACASA-N 292.401 0.343 0 40 CCAB COc1ccc(C)cc1S(=O)(=O)Nc1nnc[nH]1 61844993 IMUOMCWTZDBOGF-UHFFFAOYSA-N 268.298 0.923 0 40 CCAB CONC(=O)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 44861518 RZKRXRSGCGEXHG-GHMZBOCLSA-N 298.339 0.646 0 40 CCAB O=C(O)[C@H]1[C@H](C(=O)NCCCn2ccnc2)[C@H]2C=C[C@H]1O2 104203006 TZCJKWYHHDLAQP-DDHJBXDOSA-N 291.307 0.044 0 40 CCAB C/C=C/C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 3249634 ZRIYDYLJGQALNU-NSCUHMNNSA-N 298.320 0.392 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cccnc1S 45075733 WWEGWWYIMOJFFT-QMMMGPOBSA-N 286.378 0.535 0 40 CCAB CCCn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O 3379409 GKWAVAILGSGDJP-UHFFFAOYSA-N 252.318 0.519 0 40 CCAB CC(=O)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 12751435 MTUDZUJUGZZHPV-UHFFFAOYSA-N 287.275 0.378 0 40 CCAB C[C@@H](NC[C@H](O)CO)c1ccc(-n2ccnc2)cc1 3422578 IHVXEPXXCRHSJX-RISCZKNCSA-N 261.325 0.876 0 40 CCAB O=C(O)[C@@H]1CC(=O)N(c2ccc(-n3cncn3)cc2)C1 69302137 GPXWNDOJJUZVBH-SECBINFHSA-N 272.264 0.705 0 40 CCAB NC(=O)CN1CCCN(C(=O)c2cccs2)CC1 49090355 VMBQWGDEDRCQJG-UHFFFAOYSA-N 267.354 0.381 0 40 CCAB COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 5366947 GDGHHLIRHBWVET-UHFFFAOYSA-N 268.294 0.288 0 40 CCAB O=C1CN(NC(=O)COc2ccc(Cl)cc2)C(=O)N1 7002611 VVYDJSFKQYDUAF-UHFFFAOYSA-N 283.671 0.302 0 40 CCAB CCc1nnc2n1C[C@@H](NC(=O)c1cc(C)on1)CC2 97198864 KKRCPNUNSDLULE-VIFPVBQESA-N 275.312 0.882 0 40 CCAB COC[C@H](O)CN1CCC[C@@H](C(=O)NCC(F)(F)F)C1 127166535 VAWTWTPOANUCQY-NXEZZACHSA-N 298.305 0.384 0 40 CCAB CNCCC(=O)N[C@H](C)c1ccc2c(c1)NC(=O)CO2 76445561 PCXXUCNQALQGDW-SECBINFHSA-N 277.324 0.804 0 40 CCAB Cc1cc(CSCc2cc(=O)n(C)c(=O)n2C)on1 32778794 QEJNSFYJYGSGIU-UHFFFAOYSA-N 281.337 0.814 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1ccc(F)cc1-n1cnnn1 32074061 COSUESQDELXFTH-ZETCQYMHSA-N 293.258 0.093 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)CCc1ccc(F)c(F)c1 36976025 SLXNPTKARGECMX-BXKDBHETSA-N 299.273 0.944 0 40 CCAB O=CN1CCC[C@@H]1c1ccc(N2CCNCC2)nc1 72216270 DFHHTLPSUMWQLM-CYBMUJFWSA-N 260.341 0.785 0 40 CCAB COC(=O)c1cccc(N2C[C@@H](C(=O)OC)CC2=O)c1 45953147 YOUBDRMMJAGJHF-JTQLQIEISA-N 277.276 0.999 0 40 CCAB O=C(N[C@@H]1CNC[C@@H]1CO)OCc1ccccc1 199784869 SXLRAXWZYSBSDY-VXGBXAGGSA-N 250.298 0.493 0 40 CCAB O=C1CN(C(=O)Cc2cccc(Cl)c2)CCN1 61410107 JBAXRNKGINVWSX-UHFFFAOYSA-N 252.701 0.841 0 40 CCAB O=C1CCCN1CCNC(=S)Nc1ccncc1 225812900 MVXPZKVVDABNFT-UHFFFAOYSA-N 264.354 0.990 0 40 CCAB NC(=O)CN1CCO[C@H](COc2ccccc2)C1 145979087 UAGHKJWBPAKTOJ-LBPRGKRZSA-N 250.298 0.252 0 40 CCAB Cc1cc(S(=O)(=O)NCCCN)c(F)cc1F 97229263 XIBAIWXBMQQNKJ-UHFFFAOYSA-N 264.297 0.900 0 40 CCAB CN1CCC2(CC1)CO[C@@H](COCC(=O)N(C)C)C2 96105952 HNPMPIJLDQAZPZ-GFCCVEGCSA-N 270.373 0.592 0 40 CCAB O=C(Cc1ccc(F)cc1)N1CC(N2C(=O)CNC2=O)C1 245173993 YFLFEBHBEJLEEZ-UHFFFAOYSA-N 291.282 0.131 0 40 CCAB O=C(Cn1cccn1)N1CC[C@H]2NCCCC[C@H]2C1 257221674 DQBHMXOSLFRNKJ-QWHCGFSZSA-N 262.357 0.874 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnccn2)n1 257293460 QPNAGLXSEPMADU-LLVKDONJSA-N 273.296 0.722 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(Cc2cccnc2NC)C1 257222003 DRMWCLCZMBYFCI-CYBMUJFWSA-N 291.399 0.233 0 40 CCAB COCCNC(=O)NCc1cn(-c2ccncc2)nn1 575607822 JWJNSGZQJOFZEL-UHFFFAOYSA-N 276.300 0.108 0 40 CCAB Cc1cc(C(=O)N2CC(F)(F)C[C@@]3(CCNC3=O)C2)on1 585093240 KPPMLGMOCFSQCY-LBPRGKRZSA-N 299.277 0.971 0 40 CCAB Cc1cnc(Cn2cnc3c(nnn3C)c2=O)s1 842590025 NFIJHEFUAIXKAQ-UHFFFAOYSA-N 262.298 0.338 0 40 CCAB CCCCc1nnc(NC(=O)C[C@@H]2NC(=O)NC2=O)s1 56296158 BMRCZBRCBKAPMM-LURJTMIESA-N 297.340 0.417 0 40 CCAB COc1ccc(CC(=O)N[C@@H]2CNC(=O)C2)cc1OC 75158262 LIKIVYMOQCXUNO-JTQLQIEISA-N 278.308 0.251 0 40 CCAB CC(C)n1[nH]cc/c1=N\C(=O)CSc1nnnn1C 102371986 MJZKXWHLXBGADB-XYOKQWHBSA-N 281.345 0.140 0 40 CCAB O=C(CS(=O)(=O)C1CCCC1)N(CCO)CC1CC1 84543871 WVFLYTXVHZJCKX-UHFFFAOYSA-N 289.397 0.575 0 40 CCAB CS[C@@H]1CCN(C(=O)c2ccc(=O)n(C)n2)C1 96120032 QDXVBDQNINKOCW-MRVPVSSYSA-N 253.327 0.358 0 40 CCAB CO[C@@H](C(=O)N1CCOC[C@H]1C(=O)O)c1ccccc1 88373727 ZGFFKXHHTYMTPD-NWDGAFQWSA-N 279.292 0.686 0 40 CCAB Cn1c2c(c(=O)n(C)c1=O)C[S@@](=O)c1ccccc1N2 5393053 NNLHJGLRZVDLKG-FQEVSTJZSA-N 291.332 0.449 0 40 CCAB CCNCCCNCc1ccc2c(c1)n(C)c(=O)n2C 13735127 NJLMLXZZTLMAIW-UHFFFAOYSA-N 276.384 0.966 0 40 CCAB CN(C)C(=O)[C@@H]1CNC[C@]12Cc1ccccc1C(=O)N2 19581199 VPEOYZWGNRGOJL-SWLSCSKDSA-N 273.336 0.019 0 40 CCAB O=C(O)CCSc1nnnn1-c1ccc(C(=O)O)cc1 19854492 UBVIDRXRQKQRKC-UHFFFAOYSA-N 294.292 0.927 0 40 CCAB CCc1ncc(NC(=O)C(=O)N(C)C(C)C)cn1 163322311 YTYHKIZIYOVWSG-UHFFFAOYSA-N 250.302 0.844 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N[C@H]1CCn2nccc2C1 575605571 QZNHZVRIHKHLHP-NSHDSACASA-N 273.340 0.978 0 40 CCAB COc1ccccc1CNC(=O)CN1CCC[C@@H]1C(=O)O 35303004 VKQWBELMNWIWJW-GFCCVEGCSA-N 292.335 0.860 0 40 CCAB Cc1cc(N(C)C2CN(c3cnccn3)C2)ncn1 1888901219 XLGBCQSASZCIOQ-UHFFFAOYSA-N 256.313 0.900 0 40 CCAB CN(c1ncc(Cl)cn1)C1CCN(CC(N)=O)CC1 1848586137 YXPIYALXIMIECR-UHFFFAOYSA-N 283.763 0.516 0 40 CCAB COc1ccc(CCNC(=O)[C@H]2C[C@@H](O)CN2)cc1 20434045 FZXKMPZWKPOHBQ-DGCLKSJQSA-N 264.325 0.077 0 40 CCAB Cc1cc2ncc(C(=O)N3CCN(C)CC3)c(C)n2n1 38829570 YFYIMXYRDDXWSH-UHFFFAOYSA-N 273.340 0.734 0 40 CCAB CCOCCS(=O)(=O)N1CC[C@H](C(=O)O)[C@H](C)C1 310772620 UQDSRWYDKANXRT-ZJUUUORDSA-N 279.358 0.395 0 40 CCAB Cc1cccnc1NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O 40480279 NNQKEXMRNYWLNW-UHFFFAOYSA-N 288.307 0.646 0 40 CCAB NC1=NC(=O)C[C@@H](C(=O)NCc2ccccc2)S1 171517 LWKJZLHQETUZTO-VIFPVBQESA-N 263.322 0.650 0 40 CCAB C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)[C@H]1CCCO1 40501789 UIGHRZGVQUAMLL-BXKDBHETSA-N 298.364 0.631 0 40 CCAB NC(=O)CCCNS(=O)(=O)c1ccc(F)c(F)c1 40525003 HOLZXZXOIASRLI-UHFFFAOYSA-N 278.280 0.509 0 40 CCAB CC1=NN(CC(C)C)C(=O)[C@@H]1C(=O)Nc1nncs1 101186852 OASTUWCYIVSCFU-QMMMGPOBSA-N 281.341 0.967 0 40 CCAB O=S(=O)(Nn1cnnc1)c1ccccc1Cl 266620 YTXOFXXWEMIXEL-UHFFFAOYSA-N 258.690 0.864 0 40 CCAB Cc1cc(S(=O)(=O)N2CCO[C@H](CN)C2)ccc1F 11887562 URBHECWIVXQVLL-SNVBAGLBSA-N 288.344 0.482 0 40 CCAB Cc1noc(CN2CCN(C(=O)N(C)C)CC2)n1 29926121 HYXGGUASDJLURW-UHFFFAOYSA-N 253.306 0.177 0 40 CCAB NC(=O)CCN1C(=O)N[C@@H](Cc2ccccc2)C1=O 32855898 QDXUFDJXFTTWSV-JTQLQIEISA-N 261.281 0.025 0 40 CCAB CCC(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 32893727 IRKDVIHOJHZZQX-LLVKDONJSA-N 254.330 0.494 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccccc1OC 8078590 HVNLRNJMGISYQD-SECBINFHSA-N 266.297 0.521 0 40 CCAB C[C@H](OCC1CC1)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 72269640 CRFYRCSNVVEHHO-QEJZJMRPSA-N 296.411 0.859 0 40 CCAB O=S(=O)(NCc1cn2ccccc2n1)N1CCOCC1 48237811 QCAFHQMBWPFVHX-UHFFFAOYSA-N 296.352 0.001 0 40 CCAB CN1CC[C@]2(CCCN(C(=O)[C@@H]3CCOC3)CC2)C1=O 108536215 ZVBZHUGCFCAHKR-DOMZBBRYSA-N 280.368 0.884 0 40 CCAB c1ccc(N2CCN(c3nccn4cnnc34)CC2)nc1 72289768 XLWGBANHFFOKKJ-UHFFFAOYSA-N 281.323 0.846 0 40 CCAB CCc1nnsc1C(=O)N[C@]1(C(=O)O)CCSC1 87444703 LROWHXLASYNUPB-SNVBAGLBSA-N 287.366 0.791 0 40 CCAB COC(=O)C[C@@H](NS(=O)(=O)N(C)C)c1ccccc1 58215936 UFMZMNRBVUHZQH-LLVKDONJSA-N 286.353 0.687 0 40 CCAB NC(=O)CSc1nnc(-c2cccc(F)c2)n1N 3442943 JDONRHHSSOSDMK-UHFFFAOYSA-N 267.289 0.375 0 40 CCAB Cc1cc(C)n(C[C@H](C)CNC(=O)[C@H]2CC(=O)N(C)C2)n1 48410133 YIBOYMTYGPNUGQ-MFKMUULPSA-N 292.383 0.731 0 40 CCAB Cc1cc(NC(=O)CN2C[C@H](C)OC[C@@H]2C)n(C)n1 28984785 QDKQUCUZQLIMTO-QWRGUYRKSA-N 266.345 0.776 0 40 CCAB COC[C@H](C)NC(=S)N1CCN(c2ncccn2)CC1 13039503 QVCDOFITLWSGRM-NSHDSACASA-N 295.412 0.508 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccccc1)OC 5184202 XTNKVVYLYFXROT-UHFFFAOYSA-N 252.270 0.360 0 40 CCAB C[C@@H](CNC(=O)N1CCN(c2cnccn2)CC1)N(C)C 65439770 JLCDRLRAVXIVQJ-LBPRGKRZSA-N 292.387 0.258 0 40 CCAB COc1ccc(CNC(=O)Cn2cnnn2)cc1OC 14083073 ZOVHZCSDZYWJDS-UHFFFAOYSA-N 277.284 0.007 0 40 CCAB COc1cccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)c1 4516777 ILORYURAGQAOEW-UHFFFAOYSA-N 291.307 0.964 0 40 CCAB NS(=O)(=O)[C@H]1CCCN(Cc2ccccc2)C1 14248159 PSSSWGGSQLFMFQ-LBPRGKRZSA-N 254.355 0.940 0 40 CCAB CCS(=O)(=O)N1CCN(Cc2cnn(C)c2C)CC1 14240397 ZFQIDHKKXNTQDW-UHFFFAOYSA-N 286.401 0.196 0 40 CCAB COc1ccc(C(C)=O)cc1COC(=O)Cn1cnnn1 6840830 FQJXHWZSKXVVBR-UHFFFAOYSA-N 290.279 0.628 0 40 CCAB COc1ccc([C@H]2C=C(C(=O)O)Nc3nnnn32)cc1 4942703 JGJDZINETHIDTQ-SNVBAGLBSA-N 273.252 0.665 0 40 CCAB NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1 7986274 BPUKYYPEIJKNEV-UHFFFAOYSA-N 254.208 0.883 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)c1cc(F)ccc1F 8058301 HUNVLYDTKNRDFB-UHFFFAOYSA-N 292.307 0.768 0 40 CCAB O=C(O)c1ncn2c1CNS(=O)(=O)c1ccccc1-2 91303467 TWZSTJIASBYHLD-UHFFFAOYSA-N 279.277 0.362 0 40 CCAB in-vitro CNC(=O)CNC(=O)c1cccc(Br)c1 9512050 NETZHQBVCYPGHR-UHFFFAOYSA-N 271.114 0.925 0 40 CCAB COC(=O)c1cccc(C(=O)N2CCNC(=O)[C@@H]2C)c1 72096240 DEDZNSDQBBEPHQ-VIFPVBQESA-N 276.292 0.434 0 40 CCAB NC(=O)NC(=O)CN1CCN(CC2CC2)c2ccccc21 72696315 GICCZELGQHGMBG-UHFFFAOYSA-N 288.351 0.918 0 40 CCAB CCCCn1nc(C(=O)O[C@@H]2C[C@@H](C)OC2=O)ccc1=O 95377697 RGZSHXYKBXKTJS-MWLCHTKSSA-N 294.307 0.904 0 40 CCAB CC(=O)NC[C@H](C)OC(=O)c1cc(C2CC2)[nH]n1 95436878 PVZZHUSOXIBDTR-ZETCQYMHSA-N 251.286 0.969 0 40 CCAB CC[C@H](O)CCNC(=O)c1ccc(C(N)=O)nc1 79112165 OPBLQMFLTGQYNL-VIFPVBQESA-N 251.286 0.071 0 40 CCAB CCC1(CC)[C@H](OC)C[C@H]1N(C)CCS(N)(=O)=O 89948126 RVQRXHBQONLTOW-GHMZBOCLSA-N 278.418 0.800 0 40 CCAB O=C(CCc1ccsc1)N1CCN(CCO)CC1 75568269 IYCVKKZUVMQIFU-UHFFFAOYSA-N 268.382 0.817 0 40 CCAB CCOc1cc(NC[C@@](C)(O)c2cnn(C)c2)ncn1 125390407 PCVLAEKEMAALIZ-CYBMUJFWSA-N 277.328 0.928 0 40 CCAB O=C(O)c1ccc(F)c(S(=O)(=O)NCCCO)c1 35601023 SDGNQZWMYFBUGK-UHFFFAOYSA-N 277.273 0.185 0 40 CCAB Cc1nc(N2CCNCC2)cc(-n2ccnc2C)n1 217508525 VKWBTKLPPMTUPM-UHFFFAOYSA-N 258.329 0.689 0 40 CCAB O=C(Cn1nc2c(cc1=O)CCCCC2)N1CCOCC1 72404672 VXINZYJSZBHURR-UHFFFAOYSA-N 291.351 0.371 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](CN)[C@@H]1c1ccc2c(c1)OCO2 218134426 WBZVGYFMHCTZCN-JFUSQASVSA-N 269.322 0.501 0 40 CCAB COCCNS(=O)(=O)c1ccc(OCC(=O)O)cc1 37414533 PWJFSMYMZOXLHZ-UHFFFAOYSA-N 289.309 0.075 0 40 CCAB CNc1cncc(C2CCN(C(=O)CO)CC2)n1 72381967 BVURHCGXRJRIMS-UHFFFAOYSA-N 250.302 0.217 0 40 CCAB O=C(O)CCC(=O)CN1C(=O)c2ccccc2C1=O 34446365 IROQTJRDINLHEO-UHFFFAOYSA-N 261.233 0.717 0 40 CCAB Cc1c[nH]nc1[C@H]1CCN(C(=O)CN2CCOCC2)C1 72385595 HLCUXTGXEUWLTR-LBPRGKRZSA-N 278.356 0.366 0 40 CCAB COCCNC(=O)N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1 238856279 JZFXVZANKYSBPT-OUAUKWLOSA-N 258.318 0.269 0 40 CCAB CC[C@]1(CC(=O)O)OCCC2=c3ccccc3=N[C@H]21 504535398 PVIXZKVXQCFLTP-HUUCEWRRSA-N 259.305 0.883 0 40 CCAB O=C(Cn1ncccc1=O)NCc1ccccc1F 447412121 HSHUNCVDQSCVBX-UHFFFAOYSA-N 261.256 0.699 0 40 CCAB Cc1cc(C(=O)NCCCO)nc(N2CCCC2)n1 72239880 NSPFXEMCXDDBMG-UHFFFAOYSA-N 264.329 0.497 0 40 CCAB NC(=O)c1cc([C@H]2CCCCN2C(=O)C2CC2)n[nH]1 225552869 MRWMEWLBGSRIJI-LLVKDONJSA-N 262.313 0.972 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2CN(CCN)C[C@H]2C1 144219964 UHXAAMHNYFEJBS-QWRGUYRKSA-N 255.362 0.744 0 40 CCAB CNC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCC=CO2)C1 95993651 FEKLBNJPEZSUJY-GHMZBOCLSA-N 252.314 0.664 0 40 CCAB C[C@H]1CCO[C@@H]1C(=O)N1CCC(n2ccnn2)CC1 96487036 PYAHYGOOEQRKRB-JQWIXIFHSA-N 264.329 0.867 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(F)cc1 96525231 KLDVCIRPTLFFQT-QWRGUYRKSA-N 261.318 0.621 0 40 CCAB O=C(COC[C@@H]1CNCc2cncn21)N1CCCC1 247747088 SDGIMFCYBNLYRX-LBPRGKRZSA-N 264.329 0.166 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2n[nH]c3ccccc23)[C@H]1O 257285862 PJFRNDPDIWZTEW-NQBHXWOUSA-N 275.308 0.831 0 40 CCAB CC[C@@H](C(=O)O)N1CCN(c2ccc(C(N)=O)cc2)CC1 262378497 KZLMCTSXCLHLQW-ZDUSSCGKSA-N 291.351 0.771 0 40 CCAB C[C@@H]1NC(=O)N(CCN2CCCC(F)(F)C2)C1=O 649695985 PWNWYXWVMLPMIU-QMMMGPOBSA-N 261.272 0.658 0 40 CCAB CCCn1ccnc1CN(C)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O 585280202 ZWSAPZDOPHJEBL-WZRBSPASSA-N 280.372 0.350 0 40 CCAB Cc1cc(C(=O)N2CC(F)(F)C[C@@]3(CCNC3=O)C2)no1 585093448 XEHQLJWKXQCGNV-LBPRGKRZSA-N 299.277 0.971 0 40 CCAB CNC(=O)C1=NO[C@]2(CCCN(c3ncccn3)C2)C1 585101167 KXGCDSWRNPSNHA-CYBMUJFWSA-N 275.312 0.338 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)[C@@H]2Cc3ccccc3O2)C1 62117462 YBEUCOABUIIXCS-PWSUYJOCSA-N 261.277 0.923 0 40 CCAB O=C(C1CCCC1)N1CCN(c2ncc(F)cn2)C(=O)C1 1565521986 MFPWZQKBGDYZJK-UHFFFAOYSA-N 292.314 0.981 0 40 CCAB CCN1CCCC[C@H]1C(=O)N[C@@H](C)CS(=O)(=O)CC 71904568 WGAHDBPDVLGAJS-RYUDHWBXSA-N 290.429 0.800 0 40 CCAB CN(C)C(=O)[C@@H]1CN(C(=O)Cc2ccccc2)CCN1C 72365970 ZVLPZSPSIIJTGJ-AWEZNQCLSA-N 289.379 0.460 0 40 CCAB COc1cc2c(nn1)CCN(CC(=O)Nc1cccnc1)C2 83925424 LSYAHXANEDQFST-UHFFFAOYSA-N 299.334 0.877 0 40 CCAB CCCNC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1 5352222 PCLRYMYUUSSJCW-SNVBAGLBSA-N 270.329 0.315 0 40 CCAB COC(=O)[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C 140260910 HMHBAEDPNFIUEI-SFYZADRCSA-N 273.285 0.870 0 40 CCAB COC(=O)CN1C(=O)/C(=C/c2ccccc2O)NC1=S 8092020 CEQRMTFGZSMNFV-TWGQIWQCSA-N 292.316 0.623 0 40 CCAB CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1 13471993 FNKGYWFCFILCJW-UHFFFAOYSA-N 264.332 0.170 0 40 CCAB O=C(CSc1ncn[nH]1)CSc1ncn[nH]1 13571460 DHMUHDHLFBVZHC-UHFFFAOYSA-N 256.316 0.376 0 40 CCAB CC(C)(C)NC(=O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1 15302763 MRTFDUPCLCFWIW-LBPRGKRZSA-N 297.399 0.224 0 40 CCAB Cn1c(=O)c2nc([C@H]3C[C@@H]4C=C[C@H]3C4)[nH]c2n(C)c1=O 17380902 DHCFSHMXNMARAU-VGMNWLOBSA-N 272.308 0.640 0 40 CCAB Cc1nc(C)c(C(=O)N2CC[C@H](C(=O)N(C)C)C2)o1 19748096 YKESJPVJEOUWOD-JTQLQIEISA-N 265.313 0.842 0 40 CCAB Cc1ccc(N2C[C@H](NC(=O)NCCCO)CC2=O)cc1 4359968 IGJMCKDYZAHBEL-GFCCVEGCSA-N 291.351 0.782 0 40 CCAB CC(C)=C[C@H]1[C@@H](C(=O)NN2CC(=O)NC2=O)C1(C)C 29023736 JMCBUOXISNGMBI-WPRPVWTQSA-N 265.313 0.808 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2ccc[nH]c2=O)CC1 21896139 QVQYIRGIWASTFK-UHFFFAOYSA-N 278.308 0.790 0 40 CCAB CC(=O)OCC(=O)NC[C@@H](OCCO)c1ccsc1 575620789 MALYJOKCJYKLSP-LLVKDONJSA-N 287.337 0.477 0 40 CCAB Cc1n[nH]c(=O)nc1NCc1ccc2c(c1)OCO2 113774 DNXVTCFDVZSTQP-UHFFFAOYSA-N 260.253 0.814 0 40 CCAB C[C@@H](CNC(=O)NCc1ccco1)N1CCOCC1 40513527 LVOHNZBCFRLHJG-NSHDSACASA-N 267.329 0.800 0 40 CCAB CC[C@@H](C)[C@@H](NC(=O)CSCCOC)C(=O)O 36975294 MAJGYTGGKZCNFG-PSASIEDQSA-N 263.359 0.982 0 40 CCAB COc1ccccc1[C@]1(C)NC(=O)N(CC(=O)O)C1=O 37011672 LCJQJAGSYRSHNI-ZDUSSCGKSA-N 278.264 0.547 0 40 CCAB in-vitro COc1cccc(NC(=O)C(=O)[C@@H]2C=CCS2(=O)=O)c1 1630087 MESIDFREBTYVKL-NSHDSACASA-N 295.316 0.556 0 40 CCAB CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(N)=O)[C@@H]2NC(N)=O 3845970 GDRJLMMDAIYYRU-HIHLCYOISA-N 254.334 0.516 0 40 CCAB COC[C@@H](C)NC(=O)c1c(O)nc2scc(C)n2c1=O 10166685 FGWPAWGRJAKGCP-ZCFIWIBFSA-N 297.336 0.535 0 40 CCAB CCCNC(=O)CN1CCN(c2nccc(OC)n2)CC1 52718748 OMPOCHLCAYZRMZ-UHFFFAOYSA-N 293.371 0.133 0 40 CCAB O=C(NCCc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1 51673752 DUTBDCBBTRFPGL-NSHDSACASA-N 298.364 0.421 0 40 CCAB CC(C)C[C@@H](NC(=O)[C@H]1CCOC1)C(=O)Nc1cc[nH]n1 103985119 BPGIJHTVIWTXMB-WDEREUQCSA-N 294.355 0.916 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H]1CC(=O)O)n1cccn1 42144615 KJUDWTGREAVPQO-NXEZZACHSA-N 251.286 0.910 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NC1CCCCC1 23390312 YHGKQOKCSOISBS-NSHDSACASA-N 274.386 0.859 0 40 CCAB C[C@H]1CN(S(=O)(=O)N(C)Cc2ccncc2)C[C@@H](C)O1 42678541 OZHOGBYICOQWOE-TXEJJXNPSA-N 299.396 0.867 0 40 CCAB O=C1c2ccccc2C(=O)N1C[C@H](O)Cn1ccnc1 34285408 ABUWJLFYAOBREB-SNVBAGLBSA-N 271.276 0.540 0 40 CCAB Cn1cncc1CCNC(=O)c1cnn2c1CCCC2 97098046 XXBFVOLKRVFWJD-UHFFFAOYSA-N 273.340 0.925 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]1O2 107263011 VKIAOBXJFZQJKC-YNEHKIRRSA-N 261.325 0.417 0 40 CCAB CCONC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24663775 XRDMGODUFJYWKC-SECBINFHSA-N 292.291 0.836 0 40 CCAB COC(=O)[C@@]12CCC[C@H]1CN(CC(=O)NC1CC1)C2 97082987 OJARMSNEUAHLQN-IINYFYTJSA-N 266.341 0.540 0 40 CCAB CN1CCO[C@@H](CNC[C@@H](O)c2ccccc2)C1 106666521 AVYFCIWTWQBXQM-UONOGXRCSA-N 250.342 0.640 0 40 CCAB COCCNC(=O)NC(=O)CSc1nccn1C1CC1 12646847 VBLPYUNCSWVKBP-UHFFFAOYSA-N 298.368 0.782 0 40 CCAB O=C(CN1CCCCCC1=O)N[C@@H]1CCc2nccn2C1 72278582 DQRRGZCYYSUPHW-GFCCVEGCSA-N 290.367 0.717 0 40 CCAB O=C(NC[C@@H](O)CN1CCCC1=O)Nc1cccc(F)c1 58244591 OBULLMBMYGEEST-GFCCVEGCSA-N 295.314 0.931 0 40 CCAB CC1(C)NC(=O)N(CCN2CCO[C@@H]3CCCC[C@@H]32)C1=O 44975610 XIFFUCMBKDUPEF-NWDGAFQWSA-N 295.383 0.960 0 40 CCAB NC(=O)CSc1ccc(C(=O)N2CCCC2)cn1 12820602 KHENZVWZLIQRLS-UHFFFAOYSA-N 265.338 0.895 0 40 CCAB O=S(=O)(c1ccc(F)cc1F)N1CCOCC1 13946771 WEPVSDVWWBXWTQ-UHFFFAOYSA-N 263.265 0.986 0 40 CCAB Cn1c(=O)c2ccccc2n(CCN2CCOCC2)c1=O 71279741 ADTOHIBCBYUADO-UHFFFAOYSA-N 289.335 0.032 0 40 CCAB COCCNC(=O)CN(C)[C@H](C)C(=O)NC1CCCCC1 15572315 KQQRKRFNNCXSOV-GFCCVEGCSA-N 299.415 0.518 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)NC[C@@H](O)C(=O)O 90261650 JGIUZBDUKJXNPS-WCBMZHEXSA-N 253.254 0.016 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)C[C@H](O)CN)cc1C 19685541 FZINSGZJMPUYJX-LLVKDONJSA-N 272.370 0.244 0 40 CCAB COc1cccc(NC(=O)[C@H](C)N2CCNC(=O)C2)c1 7843761 LOKXVXNISCJFQE-JTQLQIEISA-N 277.324 0.454 0 40 CCAB Nc1nccnc1C(=O)Nc1ccn(Cc2ccncc2)n1 69458156 OGEMADFBTQYDBG-UHFFFAOYSA-N 295.306 0.951 0 40 CCAB C[C@@H](Nc1cccc(CO)c1)C(=O)NC(=O)NC1CC1 71813425 FPHUNZYMNJVJET-SECBINFHSA-N 277.324 0.968 0 40 CCAB NC(=O)c1cccc(CNC(=O)N2CCC[C@@H](O)C2)c1 71934341 JQQZSEWFKRUQDB-GFCCVEGCSA-N 277.324 0.452 0 40 CCAB CCc1cc(C(=O)NCCC(=O)N2CCCC2)[nH]n1 97218421 HWCWPCYEJLQNAP-UHFFFAOYSA-N 264.329 0.714 0 40 CCAB O=C(/C=C/c1ccco1)NCC(=O)NO[C@@H]1CCCCO1 95393529 BKEKJMCUIRPQCT-PSKZRQQASA-N 294.307 0.983 0 40 CCAB CCCN1CCC(NC(=O)NC[C@@H](O)C2CC2)CC1 74710447 CDKWVRPIZLZXOH-CYBMUJFWSA-N 269.389 0.931 0 40 CCAB CCC[C@H](NC(=O)c1cc(C)on1)c1nnn[nH]1 89949658 NNPGLLRGWYOBME-ZETCQYMHSA-N 250.262 0.767 0 40 CCAB CN(C)C(=O)N1Cc2ccnn2[C@@H](CN2CCCC2=O)C1 306124468 BQOXOXPDQVKMSF-LBPRGKRZSA-N 291.355 0.544 0 40 CCAB Cc1nn(C)c2c(NCCn3cccn3)ncnc12 32649967 IYYGEGVGGBEBQB-UHFFFAOYSA-N 257.301 0.980 0 40 CCAB CCn1ncc(CN2CCN(CCOC)CC2)c1C 72397796 LZEYJPZPLOMDNY-UHFFFAOYSA-N 266.389 0.975 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CO)C(=O)O 218435820 DRAIUXQFGIFPKE-CKYFFXLPSA-N 288.296 0.399 0 40 CCAB COC[C@@H](O)CN1CCn2c(nnc2-c2ccccc2)C1 76183723 LRWAHACVIJMTIT-ZDUSSCGKSA-N 288.351 0.768 0 40 CCAB O=C1O[C@H]2C[C@@H]1N(C(=O)Cn1cnc3ccccc31)C2 75162201 XEAMJJQQGNHNNQ-CABZTGNLSA-N 271.276 0.563 0 40 CCAB CCN(C)S(=O)(=O)c1cnccc1N1CCNCC1 72210637 VSQIAKWNXQULTA-UHFFFAOYSA-N 284.385 0.132 0 40 CCAB COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)c1cc[nH]n1 189889231 VJOUVVBIGIFTDL-KKZNHRDASA-N 263.297 0.823 0 40 CCAB Cc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 40168839 KBJFNGBJRJDVJK-MNOVXSKESA-N 266.322 0.690 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@H]1CC(=O)N(C(C)C)C1 46217931 AZGJVFBIHCGTGC-VIFPVBQESA-N 270.329 0.311 0 40 CCAB CC[C@@H](C(=O)O)N1CCN(CC(=O)N2CCCC2)CC1 191426416 KOFAJUJVGOXUFL-LBPRGKRZSA-N 283.372 0.090 0 40 CCAB C[C@H](O)CN(C)C1CCN(S(=O)(=O)C2CC2)CC1 331364041 AYKQPZMWADPSHB-JTQLQIEISA-N 276.402 0.256 0 40 CCAB CNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccncc1)C2 96038761 SFANEPRLVHKROM-UKRRQHHQSA-N 275.352 0.809 0 40 CCAB NCc1nc(CC(=O)NCCc2ccccc2)no1 95095737 NAGKHVXILZQQIP-UHFFFAOYSA-N 260.297 0.430 0 40 CCAB O=C(NCC(F)(F)F)c1ccc(-n2cncn2)nn1 96097867 JBPWKXIJIFVRBS-UHFFFAOYSA-N 272.190 0.349 0 40 CCAB NC(=O)[C@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1 96101430 UCYLUXDPUCJKGR-LURJTMIESA-N 276.218 0.284 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1O 257200970 AFPGIZASXQRQDF-VXGBXAGGSA-N 270.279 0.712 0 40 CCAB COCC1(C(=O)N2CCC[C@@H](CC(N)=O)C2)CCC1 252498465 RCRPQCGHGGEURO-NSHDSACASA-N 268.357 0.917 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnco2)n1 257216299 CTXBIYWVESRMCS-SECBINFHSA-N 262.269 0.920 0 40 CCAB Cn1nnc(CNC(=O)N2CCC[C@H]2[C@H]2CCCO2)n1 252488028 IHMQBVGWVHNRMV-VHSXEESVSA-N 280.332 0.063 0 40 CCAB Cc1ccc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)s1 257325191 WRWXBKGZIGRGQK-GHMZBOCLSA-N 290.410 0.151 0 40 CCAB OCCc1cc([C@@H]2CCN(c3ncccn3)C2)no1 257228792 FVFZOOWNIMNOCQ-SNVBAGLBSA-N 260.297 0.993 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1ccc2nsnc2c1 95456801 VLFKHWMQTFUXAM-LURJTMIESA-N 265.294 0.983 0 40 CCAB COC(=O)[C@H]1OC2(CCCCC2)O[C@H]1C(=O)OC 12417528 QEMDNGOZZKFXRH-DTORHVGOSA-N 258.270 0.777 0 40 CCAB Cc1c(CN2CCN(C(=S)NC3CC3)CC2)cnn1C 13330953 PJZKAPMKRQBOJW-UHFFFAOYSA-N 293.440 0.883 0 40 CCAB C[C@@H](CNC(=O)NC1CCCC1)N1CCOCC1 31052563 GVNPWKMYOKIRRG-NSHDSACASA-N 255.362 0.949 0 40 CCAB O=C1CN(C2CN(c3ncnc4ccsc34)C2)CCN1 1165114265 FLRIUCKYERDXIQ-UHFFFAOYSA-N 289.364 0.312 0 40 CCAB Cc1noc(CN(C)C2CN(c3cnccn3)C2)n1 1776001984 XCFABOXGTSRJIV-UHFFFAOYSA-N 260.301 0.489 0 40 CCAB CN1C[C@H]2CN(Cc3ccc(F)cn3)CC[C@@H]2OCC1=O 2037980956 OOTODAMQUCIOMX-FZMZJTMJSA-N 293.342 0.900 0 40 CCAB CN(C)C(=O)C1CCN(Cc2cnn(C)c2)CC1 71090285 BBTQPBZMPPJIED-UHFFFAOYSA-N 250.346 0.720 0 40 CCAB O=C1CC[C@]2(CCCN(C(=O)C3CC(O)C3)CC2)N1 1614936155 YVTNSRZARQPLPE-MGULZYLOSA-N 266.341 0.419 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]21 1074181543 WJLVDPCMHAIXNO-RYUDHWBXSA-N 264.329 0.345 0 40 CCAB CO[C@@H]1COC2(CCN(C(=O)c3csnn3)CC2)C1 1565544467 LKRFCBRWBKPQGI-VIFPVBQESA-N 283.353 0.948 0 40 CCAB CCOC(=O)CCNC(=O)N1CCN(CCF)CC1 407947279 DWWQIRXVSOPQPV-UHFFFAOYSA-N 275.324 0.236 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)C1CCCCC1 6376739 UNCVYZONIOTNPH-UHFFFAOYSA-N 254.286 0.662 0 40 CCAB O=C1NCCN1[C@@H]1CCCN(CC2=CCCOC2)C1 92189121 SGSVUKOWGBQQMF-CYBMUJFWSA-N 265.357 0.823 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)NC1(C(=O)O)CCCC1 37367370 COUNKFGHQAQVSR-UHFFFAOYSA-N 287.341 0.702 0 40 CCAB CN(C)c1nc2nonc2nc1N(C)Cc1cnn(C)c1 12459076 ULODRZVAUMDBKX-UHFFFAOYSA-N 288.315 0.449 0 40 CCAB CNC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1 54564753 XIEQVTUIEISMDW-UHFFFAOYSA-N 272.688 0.572 0 40 CCAB COCCN1CCCN(C(=O)Cc2cccc(N)c2)CC1 52923262 FVHBBPLVQRMXAZ-UHFFFAOYSA-N 291.395 0.992 0 40 CCAB OCCN(CCO)C[C@H](O)COc1ccc(Cl)cc1 3156016 YPCVVPQDVRFLMB-LBPRGKRZSA-N 289.759 0.366 0 40 CCAB Cc1noc(CCC(=O)N2CCC[C@H](N(C)C)C2)n1 106364539 FZEWJMATBSLNFX-NSHDSACASA-N 266.345 0.863 0 40 CCAB COc1ccc([C@@H](C)C(=O)N[C@@H](C)C(N)=O)cc1 107438532 MQNTWAUHDUVQST-BDAKNGLRSA-N 250.298 0.789 0 40 CCAB COCCn1nc(C(=O)N[C@H](C)C2CC2)ccc1=O 25594050 WNOGXTWYLOVSCD-SECBINFHSA-N 265.313 0.418 0 40 CCAB Cc1cc(NC(=O)CSC[C@H](N)C(=O)O)no1 35082925 RXNJWHDLTHHRPW-LURJTMIESA-N 259.287 0.067 0 40 CCAB O=S(=O)(Nc1nc2ccccn2n1)c1cccnc1 97098418 DHAPBBUXEDAFAU-UHFFFAOYSA-N 275.293 0.925 0 40 CCAB O=C(NC(CO)CO)c1ncoc1-c1ccc(F)cc1 97096165 XTJSSHPMGFJUNP-UHFFFAOYSA-N 280.255 0.564 0 40 CCAB CCOc1ccccc1CN(C)C(=O)[C@H]1C[C@@H](O)CN1 37822269 DWENEZBGAMKSFO-CHWSQXEVSA-N 278.352 0.767 0 40 CCAB O=C1COc2ccc(NC(=O)c3cccc[n+]3[O-])cc2N1 44943922 JYSWKPNKTAVLDG-UHFFFAOYSA-N 285.259 0.903 0 40 CCAB CN(C)S(=O)(=O)NCc1ccccc1Cn1cccn1 27966594 HNPDOVKEUJWUPB-UHFFFAOYSA-N 294.380 0.827 0 40 CCAB CN(C)c1cc(CNC(=O)c2nccnc2N)ccn1 36395058 LVMKEHPYBJYWDR-UHFFFAOYSA-N 272.312 0.450 0 40 CCAB O=c1c2c([nH]c3nc(N4CCCCC4)nn13)CCNC2 110756231 VIBJZOTUZXRGJP-UHFFFAOYSA-N 274.328 0.054 0 40 CCAB CCN(CC)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 12970878 YDERIVMPYHJLAF-UHFFFAOYSA-N 292.382 0.365 0 40 CCAB CC[C@H](C)[C@@H]1NC(=O)N(CCCN2CCCC2=O)C1=O 4074007 SMCRDCQQLCGIEI-JQWIXIFHSA-N 281.356 0.965 0 40 CCAB biogenic O=C(C[C@@H]1SCCNC1=O)NCCc1ccccc1 13844970 FVWIUGWBXGQJIE-LBPRGKRZSA-N 278.377 0.967 0 40 CCAB COC[C@H](C)NC(=S)NCCCn1ccnc1 5267542 MUXMSUVJGMHVQQ-JTQLQIEISA-N 256.375 0.772 0 40 CCAB COC[C@@]1(C)NC(=O)N(CC(=O)N(C(C)C)C(C)C)C1=O 65518581 AVFSNNGCMSMJJQ-CQSZACIVSA-N 299.371 0.589 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)N2CCCC[C@@H]2C)CC1 65576698 CKEZXKNBGPYEEM-NSHDSACASA-N 289.401 0.270 0 40 CCAB COc1ccc([C@H]2CNC(=O)[C@H]2C(=O)O)cc1OC 29237679 RNUVHEZFPHRJSB-KCJUWKMLSA-N 265.265 0.618 0 40 CCAB CONC(=O)CNC(=O)NCc1ccc(Cl)cc1 66607368 YMFUKYGAUTWUKC-UHFFFAOYSA-N 271.704 0.817 0 40 CCAB Cc1nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n1C 7234863 KNFFWWQAYRUXEZ-SSDOTTSWSA-N 271.346 0.435 0 40 CCAB CNCCCC(=O)c1c(N)n(C)n(-c2ccccc2)c1=O 8132319 IGKCNBVBSOYGNT-UHFFFAOYSA-N 288.351 0.941 0 40 CCAB CCOCCCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 69414825 IPHRLNWOZUOLCT-QWRGUYRKSA-N 280.390 0.357 0 40 CCAB CCn1nc(C)cc1C(=O)N[C@@H](C)CS(=O)(=O)CC 79094568 GJVDTGLPMIEUNY-JTQLQIEISA-N 287.385 0.764 0 40 CCAB CCn1cc(S(=O)(=O)N2CCc3cncnc3C2)cn1 95396211 UVQIDIHVLUPEIV-UHFFFAOYSA-N 293.352 0.440 0 40 CCAB Cn1cc(S(=O)(=O)NCC[C@@H](O)c2ccccc2)cn1 95433284 HVZYYJODJNGDNO-CYBMUJFWSA-N 295.364 0.822 0 40 CCAB O=C(Nc1ccccc1C(=O)NC1CC1)C(=O)NC1CC1 408708510 JFAGFZRERGZNPF-UHFFFAOYSA-N 287.319 0.796 0 40 CCAB c1cnc(N2CCN(Cc3cc4n(n3)CCNC4)CC2)cn1 72133508 UHDMKEGANCEJCM-UHFFFAOYSA-N 299.382 0.099 0 40 CCAB CCOC(=O)c1cc(N)ccc1Sc1nncn1N 70462461 TYNBLKUFIKCAHE-UHFFFAOYSA-N 279.325 0.902 0 40 CCAB CN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)CN 79404147 DLSYKIUVRVAZHK-CQSZACIVSA-N 261.369 0.926 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(CN)C(=O)O 218507230 WJUWMOHRWGGGEJ-SGMGOOAPSA-N 297.376 0.925 0 40 CCAB CNS(=O)(=O)CCNC(=O)c1cscc1C 188942727 ZZZVPFGGXHTZCM-UHFFFAOYSA-N 262.356 0.336 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2CCCC2)n(C)n1 40757553 KEKVQLSTNPVLHK-UHFFFAOYSA-N 250.302 0.081 0 40 CCAB COc1ccc(NC(=O)N2CCN(C)CC2)cn1 48019129 NVAQOTFLSZJKHB-UHFFFAOYSA-N 250.302 0.870 0 40 CCAB C[C@H]1NC(=O)COC12CCN(Cc1nccn1C)CC2 96070230 DIHQFJPDFNXGHB-LLVKDONJSA-N 278.356 0.290 0 40 CCAB O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)O)cc2)C1 95471958 CQWOEGDDMKHHBT-ZETCQYMHSA-N 285.277 0.371 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2ccc(O)cc2)CCO1 97104780 DUXAIKYUTBSACW-LBPRGKRZSA-N 250.298 0.339 0 40 CCAB CCn1c2c(ccc1=O)C[C@@H](NC(=O)c1ccnnc1)CC2 96092494 CSOOVLYMTJTDMW-ZDUSSCGKSA-N 298.346 0.946 0 40 CCAB Cn1cc(C[C@H]2[C@H](O)CCN2Cc2ccncc2)cn1 96061621 JYRVPGIJUPPZOC-LSDHHAIUSA-N 272.352 0.993 0 40 CCAB COc1ccc([C@@H]2N[C@H](C(=O)O)C[C@@H]3NC=N[C@H]32)cc1 248180450 DDBKZVFOZINLEB-ZDEQEGDKSA-N 275.308 0.552 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@@H](c2nc(C)c[nH]2)C1 257298272 RKZZHHPMXKEANL-LLVKDONJSA-N 264.329 0.560 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)CN1CCCC1 257254562 KDQMUHPMXKIVPZ-LBPRGKRZSA-N 278.356 0.714 0 40 CCAB CNC(=O)CNC(=O)c1ccc(N2CCC(C)=N2)cc1 42388617 VWMRJOWLWWECID-UHFFFAOYSA-N 274.324 0.748 0 40 CCAB O=C(Cn1ccc2ccc(F)cc21)N[C@@H]1CC[C@@H](O)[C@@H]1O 257324417 WOPDTCPWWFJDDN-UXIGCNINSA-N 292.310 0.781 0 40 CCAB Cc1ccc(CN2CC[C@H](CN)S2(=O)=O)cc1 260755881 CBOJDCGBHNIRPK-GFCCVEGCSA-N 254.355 0.858 0 40 CCAB COc1cc(Cl)ccc1S(=O)(=O)NOCC(=O)O 70186169 JJKVLZYODJGJMJ-UHFFFAOYSA-N 295.700 0.643 0 40 CCAB CC1(C)NC(=O)N(CCn2cc(Cl)cn2)C1=O 96447913 AZQQWUYICSBZHI-UHFFFAOYSA-N 256.693 0.867 0 40 CCAB C[C@H](O)CN(CCS(C)(=O)=O)Cc1ccccc1 96421168 IGLZTHNCLUUGDD-LBPRGKRZSA-N 271.382 0.914 0 40 CCAB CCOc1cc(N[C@@H]2CCCCNC2=O)ncn1 122111838 FPODIIVJBPARNW-SECBINFHSA-N 250.302 0.956 0 40 CCAB CC(=O)O[C@@H]1[C@@H](CF)O[C@H](OC(C)=O)[C@@H]1OC(C)=O 5086047 ZPMKLVJPAIKLDU-DBIOUOCHSA-N 278.232 0.107 0 40 CCAB CNC(=O)NC[C@@H]1CCC[C@@H](CNC(=O)NC)C1 5525896 QOGTYBZXONBZDI-NXEZZACHSA-N 256.350 0.651 0 40 CCAB Cc1cc(-c2nnc(NC(=O)C3=COCCO3)o2)nn1C 11693827 SIMLQADOKUZJTF-UHFFFAOYSA-N 291.267 0.605 0 40 CCAB CCOc1cc(C=NNc2nnn[nH]2)cc([N+](=O)[O-])c1O 12411398 ZZIBAUGLYIFGEA-UHFFFAOYSA-N 293.243 0.658 0 40 CCAB CN1CCN(C(=O)c2cccc(NS(C)(=O)=O)c2)CC1 13677902 SZBLKXKQZJRUCS-UHFFFAOYSA-N 297.380 0.446 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1ccc(CO)cc1 200326019 YKXVTDYTKRWDHF-UHFFFAOYSA-N 252.119 0.433 0 40 CCAB NC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3 148781 RSSKIWFWBBLICB-UHFFFAOYSA-N 264.310 0.217 0 40 CCAB CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1ccccc1 643551117 JPQZMUJRUIEWDO-MSYVOXANSA-N 291.347 0.526 0 40 CCAB Cc1nnc(N2CC(NC(=O)c3ccncc3)C2)s1 1888843054 MUZQEDPOGKKKNY-UHFFFAOYSA-N 275.337 0.860 0 40 CCAB Cc1cc(C)nc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889065444 WITOTOSNFBHBEZ-GFCCVEGCSA-N 276.340 0.577 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](N)C2)cc1 36297162 CUJUNHIVUHSZMP-LLVKDONJSA-N 297.380 0.158 0 40 CCAB O=C(NCCCO)C(=O)Nc1ccc(F)cc1F 4583672 OFEXSIZJUHFLCV-UHFFFAOYSA-N 258.224 0.402 0 40 CCAB O=C(NC[C@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1 9909822 XHSYYGPQHOELAW-SECBINFHSA-N 283.715 0.969 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccncc4)C(=O)[C@H]13)O2 2546049 UMRDXBPZTJBZPP-OXJKWZBOSA-N 286.287 0.448 0 40 CCAB biogenic O=S(=O)(NCCCn1cccn1)N1CCCCC1 30518582 HPZBISDGFWGYQK-UHFFFAOYSA-N 272.374 0.594 0 40 CCAB CCOC(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 100639127 LFQYNHSUJBRWJV-ONGXEEELSA-N 288.259 0.494 0 40 CCAB Cc1nn2cccnc2c1C(=O)NC[C@H]1CCCO1 40554895 FRVNYBJXJKNHDB-SNVBAGLBSA-N 260.297 0.947 0 40 CCAB Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1 2104 YEAICDDXRUOCKJ-UHFFFAOYSA-N 250.283 0.860 0 40 CCAB CN1C(=O)N(C)[C@H]2[C@@H]1NC(=O)N2C1CCCCC1 129077 JOOPIYAUHZWKQT-NXEZZACHSA-N 252.318 0.994 0 40 CCAB Cc1csc(NC(=O)c2ccc(=O)n(C)n2)n1 2647429 LBQYGDCFOWJTOX-UHFFFAOYSA-N 250.283 0.798 0 40 CCAB CNC(=O)NC(=O)CN(Cc1ccco1)C1CC1 37170504 STRBKQWSSHFYGP-UHFFFAOYSA-N 251.286 0.700 0 40 CCAB COCCCNC(=O)C(=O)NCc1ccc(OC)cc1 4832408 KWYFBMFCDWRLPG-UHFFFAOYSA-N 280.324 0.464 0 40 CCAB O=C(NC(CO)CO)c1cccc(C(F)(F)F)c1 6862996 YIKYKIINGJOLAI-UHFFFAOYSA-N 263.215 0.788 0 40 CCAB Cc1cc(SCC(=O)N2CCOCC2)n2ncnc2n1 12173538 KPPGSJVVDKTKTM-UHFFFAOYSA-N 293.352 0.384 0 40 CCAB CCN(CC)CCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100002141 KMCWJCUNYIWRDS-UUIJZJDISA-N 294.351 0.195 0 40 CCAB Cc1cc(NCc2cccc(S(N)(=O)=O)c2)nc(N)n1 42098542 PSHHBFIFPZKMEG-UHFFFAOYSA-N 293.352 0.627 0 40 CCAB NC(=O)CNCC1CCN(C[C@@H](O)c2ccccc2)CC1 75602893 UWBRINVKGCOTIP-OAHLLOKOSA-N 291.395 0.507 0 40 CCAB Cc1noc(C)c1CC(=O)N(CC(=O)O)C1CC1 37589298 HKDFBUVXGARYQE-UHFFFAOYSA-N 252.270 0.910 0 40 CCAB Cc1csc(=O)n1CC(=O)NCCc1cccnc1 23874952 SCBXINDMBXSTNH-UHFFFAOYSA-N 277.349 0.972 0 40 CCAB COC(=O)[C@@]12C=C[C@H](C1)n1c(=O)n(-c3ccccc3)c(=O)n12 104147069 RUNSTSIGRXNREW-IAQYHMDHSA-N 299.286 0.184 0 40 CCAB CCC1=NC(=O)C2(CCN(c3ncnc4[nH]cnc34)CC2)N1 55359356 WGYHVKJYKXWUIF-UHFFFAOYSA-N 299.338 0.630 0 40 CCAB O=C1C[C@H](N2C(=O)c3ccccc3C2=O)[C@H]2CO[C@H]1O2 102981514 HLBLGOMMRKHUJC-PXWWUCIGSA-N 273.244 0.366 0 40 CCAB CC1(C)[C@@H]2CC[C@]1(C(=O)N1CCNCC1)[C@H](O)C2 103697829 UHJMLYDSMGHPOM-JTNHKYCSSA-N 252.358 0.605 0 40 CCAB CCN(CC)CC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1 96420011 QZGFHIFHJVDJIA-VXGBXAGGSA-N 290.429 0.800 0 40 CCAB CC[C@H](CO)NC(=O)c1c(O)nc2scc(C)n2c1=O 10166682 AVRLHMRMFMJEPS-SSDOTTSWSA-N 297.336 0.271 0 40 CCAB C[C@@H]1CN(C(=O)c2cnc3n(c2=O)CCS3)C[C@@H](C)O1 22836150 KUDDQKZBOOIIRY-RKDXNWHRSA-N 295.364 0.598 0 40 CCAB COc1ccnc(N2CCC[C@@H](c3nnn[nH]3)C2)n1 97049885 AKOPWYCDCMGJOS-MRVPVSSYSA-N 261.289 0.382 0 40 CCAB COCCN1C[C@H](C(=O)N2CCSCC2)CCC1=O 12715798 LHPDAWVAOCVZKE-LLVKDONJSA-N 286.397 0.447 0 40 CCAB CCCCN(CCO)CC(=O)N1CCO[C@@H](C)C1 48346956 GYGXMHHFXFOFCH-LBPRGKRZSA-N 258.362 0.328 0 40 CCAB COc1ccc(CNCCNCCO)c(OC)c1 22076154 FJGAFPTXPBULMD-UHFFFAOYSA-N 254.330 0.375 0 40 CCAB C[C@@H]1CCCCN1C(=O)CSc1nc(N)cc(=O)[nH]1 8671284 SAMDVPIDUGIHNU-MRVPVSSYSA-N 282.369 0.845 0 40 CCAB COC(=O)c1ccc(C(=O)N[C@@H]2CCCNC2=O)cc1 49497790 KTJANXMIWUEGOP-LLVKDONJSA-N 276.292 0.482 0 40 CCAB CCN(C)CCNC(=O)[C@@H]1CC(=O)N(C(C)C)C1 65407653 NHIXPXLLUMIDRB-LLVKDONJSA-N 255.362 0.311 0 40 CCAB CC(=O)N1CCCN(C(=O)N[C@@H](C)c2nncn2C)CC1 65563849 WBOBCHSBPWAIOT-JTQLQIEISA-N 294.359 0.140 0 40 CCAB O=c1nc(CN2CCC(O)CC2)[nH]c2ccccc12 19375858 XFPFZJPCCNFUIP-UHFFFAOYSA-N 259.309 0.880 0 40 CCAB C[C@@H](NC(=O)Nc1cccc(C(=O)O)c1)C(=O)O 5912644 XFNWPPOXNGUANY-ZCFIWIBFSA-N 252.226 0.979 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)[C@@H]2Cc3ccccc3O2)CCO1 91292867 MRLDDSHZGOSACD-AAEUAGOBSA-N 291.303 0.692 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCCN[C@@H]1C 91496865 ZJBXYRJMJXBJBU-XCBNKYQSSA-N 272.374 0.445 0 40 CCAB O=C(NCC1CCOCC1)C1(n2cnnn2)CCCCC1 72403327 BXFBKJMUZRARIP-UHFFFAOYSA-N 293.371 0.875 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(Cc3ccon3)C2)C1=O 84597410 NWVCLPPFGDVMIN-ZDUSSCGKSA-N 278.312 0.579 0 40 CCAB CCc1c(C(=O)N2CCC[C@H](NC(C)=O)C2)cnn1C 95950679 XWRMCMDFIUDZBL-NSHDSACASA-N 278.356 0.723 0 40 CCAB COC(=O)CNC(=O)CN1Cc2cc(C)c(C)cc2C1 409196401 UOPWOLQLTHIRQI-UHFFFAOYSA-N 276.336 0.908 0 40 CCAB O=C(NCCCn1cccn1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 36610934 FLYCKMQOXIMJSM-VOAKCMCISA-N 289.335 0.912 0 40 CCAB Cc1cc2c(o1)c1cnn([C@H](C)C(N)=O)c(=O)c1n2C 72373652 CJUISRUQWDHMSP-SSDOTTSWSA-N 274.280 0.836 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2C[C@H]2C(=O)O)CC1 36532826 IXEURNCUEORGCA-VHSXEESVSA-N 298.339 0.786 0 40 CCAB CN1CCN(C(=S)N(C)C(=O)c2ccco2)CC1 31852178 MEQPONJSLVFPEY-UHFFFAOYSA-N 267.354 0.884 0 40 CCAB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 218073844 HIRMSIAHMJIOFI-VXGBXAGGSA-N 286.349 0.177 0 40 CCAB CCN(CC)C(=O)c1nn(C)c2c1CS(=O)(=O)CC2 41070304 NVTFAICCYXGMDP-UHFFFAOYSA-N 285.369 0.373 0 40 CCAB COC(=O)c1ccc(OCC(=O)N(C)C)c(OC)c1 44865921 VESZOGFONIDODI-UHFFFAOYSA-N 267.281 0.949 0 40 CCAB O=C(NC[C@H](O)c1cccs1)C(=O)Nc1cccnc1 75156007 PDSANWVGQZZBRG-JTQLQIEISA-N 291.332 0.931 0 40 CCAB NC(=O)C1(NCc2ccc(N3CCCC3)nc2)CC1 191489658 AJXUTSRAENNENH-UHFFFAOYSA-N 260.341 0.789 0 40 CCAB CC(=O)NCCC(=O)N[C@@H]1CCc2nnc(C(C)C)n2C1 97198873 HLUMYPBNBGTXLV-LLVKDONJSA-N 293.371 0.359 0 40 CCAB CCN1CCOC[C@]2(CCCN(C(=O)COC)C2)C1 96049613 ORHXOLVODQGFOZ-CQSZACIVSA-N 270.373 0.594 0 40 CCAB Cc1noc(C)c1CNC(=O)CN1CCCCC1=O 95955252 TUTQKMFDLTZRHX-UHFFFAOYSA-N 265.313 0.920 0 40 CCAB NC(=O)C[C@H](Nc1nc(Cl)ncc1F)C(=O)O 98086251 DTKBVAWIONBXOP-BYPYZUCNSA-N 262.628 0.010 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)CCn2ccc(C)n2)[C@H]1O 257316834 VHFHRPULOSNKCA-YRGRVCCFSA-N 281.356 0.578 0 40 CCAB CO[C@H]1CCN(C(=O)Cn2cccn2)C[C@@]12CCCO2 257205547 AZPGGDHCKVDLFU-JSGCOSHPSA-N 279.340 0.680 0 40 CCAB CCOCC(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 575406646 QCIVSQBVBXCZOU-GFCCVEGCSA-N 292.339 0.082 0 40 CCAB Cc1cc(NC(=O)CN(CC(N)=O)C(C)C)no1 14109713 QMTAPCBAPLADEB-UHFFFAOYSA-N 254.290 0.117 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1CCNC1 62114595 ZFYVJTAGHVNDDA-LLVKDONJSA-N 262.309 0.983 0 40 CCAB CO[C@@H](CCSC)CNC(=O)CN1C(=O)CCC1=O 1775967852 DYCZPAMRAAQCDU-VIFPVBQESA-N 288.369 0.020 0 40 CCAB CCN1CCN(c2ncc(C(=O)OC)c(C)n2)CC1 13638890 FSLZCUXAXDBCTO-UHFFFAOYSA-N 264.329 0.714 0 40 CCAB Cc1nccn1CCNC(=O)c1ccc(-c2nnn[nH]2)cc1 19288184 BTGYJRBQWISWBL-UHFFFAOYSA-N 297.322 0.802 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2ccc(C)o2)n2ncnc2N1 12377774 PDKYJQZKNICBQC-SNVBAGLBSA-N 259.269 0.954 0 40 CCAB CONC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)cc1 25825651 WXKCCXJDVGSBRM-QMMMGPOBSA-N 288.325 0.040 0 40 CCAB C[C@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(N)=O 24754242 PBFDDCKFYHYUAW-YFKPBYRVSA-N 280.708 0.631 0 40 CCAB CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccccc1 47608331 BELKINBGXJMZPV-UHFFFAOYSA-N 271.342 0.363 0 40 CCAB CN1CCCC12CCN(C(=O)c1ncn(C)n1)CC2 1117641420 WCIQLHWMTGZVGU-UHFFFAOYSA-N 263.345 0.516 0 40 CCAB Cn1ncnc1CN1CCC(NC(=O)C(C)(C)C)CC1 1004020353 DWOPKYHZULXDKF-UHFFFAOYSA-N 279.388 0.942 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)Cn2ccc(=O)n(C)c2=O)C1 40513919 HXDYFAMZLZCNIW-QWRGUYRKSA-N 279.340 0.052 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3cccnc3)C[C@@]23C=C[C@H]1O3 101363839 SADYJQNJLLWXCC-ZAZJYDDPSA-N 286.287 0.448 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCC(C(N)=O)CC2)C1 20940542 LABRENKXNOXAQI-TXEJJXNPSA-N 281.400 0.688 0 40 CCAB Nc1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 6804287 ZDLTXJRLGWBEOP-SNVBAGLBSA-N 256.327 0.726 0 40 CCAB CC(C)CN1CCO[C@@H](CNC(=O)c2cnccn2)C1 22693467 GZFJXXGQPUCJCL-LBPRGKRZSA-N 278.356 0.563 0 40 CCAB CN1CC2(CCC1=O)CCN(C(=O)c1ccncn1)CC2 108535477 IFEPAXBYJXWHDD-UHFFFAOYSA-N 288.351 0.951 0 40 CCAB CC(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NCc2ccco2)C1 107710422 ZMWUUPKNJNLRTB-UKRRQHHQSA-N 292.335 0.923 0 40 CCAB CN(C)S(=O)(=O)c1ccccc1S(C)(=O)=O 44268205 KZROJVOENRUBSN-UHFFFAOYSA-N 263.340 0.340 0 40 CCAB CN(Cc1cccc(F)c1)S(=O)(=O)N1CCOCC1 44896137 ZDISCMKYMXNODU-UHFFFAOYSA-N 288.344 0.835 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNCc1nncn1C 58404226 RXWBICAOXXCNIZ-UHFFFAOYSA-N 263.349 0.213 0 40 CCAB CCN(CC1CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 70057125 YXCLXAPQHDKLSJ-SNVBAGLBSA-N 260.359 0.615 0 40 CCAB O=C(NCC(=O)N1CCOCC1)OCc1ccccc1 3841500 GBSPBRGWMGSOAG-UHFFFAOYSA-N 278.308 0.772 0 40 CCAB Cc1ccc(CNC(=O)NC[C@@H](C)N2CCOCC2)n1C 65443959 RTCXSQOJTAFMNJ-CYBMUJFWSA-N 294.399 0.853 0 40 CCAB C[C@@H]1CCN(C)CCN[C@H](C)CCN(C)CCN1 68604535 DJCPHBCQLFTQBT-ZIAGYGMSSA-N 256.438 0.600 0 40 CCAB CNC(=O)N1CCN(C(=O)C[C@H]2C=CCC2)CC1 80371757 YGOJRZCZMWGXTH-NSHDSACASA-N 251.330 0.826 0 40 CCAB CN(C)CCOC1CCN(C(=O)NC2CC2)CC1 72285277 QZESBLMTKVZPPK-UHFFFAOYSA-N 255.362 0.901 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@H](C)[C@@H]1CCC[C@H](C)C1 83613685 SSSYNIZJOHYVGL-HBNTYKKESA-N 276.402 0.867 0 40 CCAB C[C@@H](c1c(F)cccc1F)S(=O)(=O)C[C@@H](O)CO 96455450 ZCYWGJGMNVMULD-YUMQZZPRSA-N 280.292 0.794 0 40 CCAB O=S(=O)(NCc1cccc(Cn2cncn2)c1)C1CC1 71921673 WABMNONEVBPBFQ-UHFFFAOYSA-N 292.364 0.908 0 40 CCAB CCOCC[C@H]1CCOC12CN(C(=O)COC)C2 306127572 GCJNYAMELFPVOQ-NSHDSACASA-N 257.330 0.677 0 40 CCAB CCN1C(=O)N[C@@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O 77379286 VHJQJVDNYIBIHR-ZDUSSCGKSA-N 296.348 0.877 0 40 CCAB CN1CCN(CCNC(=O)[C@@H]2C[C@@H]2c2ccco2)CC1 95385599 OTHOGKVKPQPPNY-QWHCGFSZSA-N 277.368 0.747 0 40 CCAB CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2)cn1 72239276 ATHRNJNBLVBKCJ-UHFFFAOYSA-N 272.374 0.400 0 40 CCAB O=C(NCc1ccccc1)c1ccc2n[nH]c(=O)n2c1 73666452 OZRITFSUKZYCPL-UHFFFAOYSA-N 268.276 0.953 0 40 CCAB Cc1c(Br)c(C(=O)NCCCO)nn1C 32611389 ZAPIPCMRGGZJOS-UHFFFAOYSA-N 276.134 0.603 0 40 CCAB O=C(CCN1CCOCC1)N1CCC[C@H](c2ccn[nH]2)C1 72385898 RCXJCVBIWPRQAH-ZDUSSCGKSA-N 292.383 0.838 0 40 CCAB C[C@H]1CN(Cc2ccnc(N3CCOCC3)n2)C[C@@H](C)O1 72397381 QZGYJJNJDSSZEK-BETUJISGSA-N 292.383 0.922 0 40 CCAB C[C@@H](NC(=O)CCn1cccn1)c1nnc2n1CCC2 44934558 PVMGFKMGMXWQIX-SNVBAGLBSA-N 274.328 0.688 0 40 CCAB CN(CC(=O)N1CCC(O)CC1)CC(F)(F)F 85948977 LPOHMRTZEAQQGR-UHFFFAOYSA-N 254.252 0.464 0 40 CCAB CN(CC(=O)NC(N)=O)[C@H]1CCCN(c2ccccc2)C1 81013941 VCDICXMFGCOYSR-ZDUSSCGKSA-N 290.367 0.782 0 40 CCAB CC(C)OCCS(=O)(=O)N1CC(=O)Nc2cnccc21 332703456 JQJCBZKWZQKLMW-UHFFFAOYSA-N 299.352 0.595 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(C)cc1 96521977 BOEIQCJTIXXYQZ-RYUDHWBXSA-N 258.339 0.824 0 40 CCAB Cn1ncc2c1[C@H](COCC1CC1)CN(S(C)(=O)=O)C2 96198324 ACWGMJMWJFBQIZ-LBPRGKRZSA-N 299.396 0.706 0 40 CCAB O=C(O)CN1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21 96250105 SZOQXYYGRFYPCR-NQBHXWOUSA-N 293.323 0.419 0 40 CCAB CN1C(=O)[C@@H](NC(=O)C(=O)NC2CC2)c2ccccc21 96791771 CNHJBVSSMIPZLY-NSHDSACASA-N 273.292 0.099 0 40 CCAB CC(C)n1nccc1CN1CC[C@@H]2OCC(=O)N[C@H]2C1 257253666 JZUHWDUMBWPLBX-STQMWFEESA-N 278.356 0.553 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)CC2(O)CCCCC2)C1 257284830 PEMPERBCUYMDRS-HNNXBMFYSA-N 284.400 0.597 0 40 CCAB COC[C@]1(CC(=O)N(C)C)CCCN1Cc1cc[nH]n1 585275547 GETDSSJBOOCZDN-CQSZACIVSA-N 280.372 0.869 0 40 CCAB Nc1cn(CCF)nc1C(=O)NC[C@@H]1CCCO1 685936289 ORLRFFQSNUNLRM-QMMMGPOBSA-N 256.281 0.344 0 40 CCAB C[C@H](NC(=O)CCNS(C)(=O)=O)c1cccs1 49083151 ODRKZBBXJCICPR-QMMMGPOBSA-N 276.383 0.865 0 40 CCAB OCCN1CCN(C[C@@H](O)c2ccc(F)c(F)c2)CC1 51091357 NNIKXIMNTRZFIP-CQSZACIVSA-N 286.322 0.608 0 40 CCAB Cc1[nH]n(-c2ccccc2)c(=O)c1-c1c(O)c(=O)c1=O 70631925 RPDPIFVDBAPPLT-UHFFFAOYSA-N 270.244 0.443 0 40 CCAB O=C(NCC[C@@H](O)c1cccs1)C(=O)Nc1ccon1 77115197 SYCBQTWWBCCHSN-MRVPVSSYSA-N 295.320 0.915 0 40 CCAB O=S(=O)(N[C@@H]1CCCN(CC2CC2)C1)C1CC1 1889116261 HMRAHZMIIYMNHY-LLVKDONJSA-N 258.387 0.943 0 40 CCAB COCCNC(=O)C(=O)NCc1cccc(OC)c1 8104872 ZTMOJBDIQZZRLX-UHFFFAOYSA-N 266.297 0.074 0 40 CCAB O=C(CSc1cnnc(O)n1)NCc1ccccc1 11990617 BXBLRCGZNXAIPI-UHFFFAOYSA-N 276.321 0.986 0 40 CCAB C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@@H](C)CC(=O)O 13546018 CWLWBMWELZSMPG-XHNCKOQMSA-N 276.285 0.486 0 40 CCAB biogenic O=c1n(C[C@H](O)C(F)(F)F)nnn1-c1ccccc1 158080323 RVNJOWZMUYYLPW-QMMMGPOBSA-N 274.202 0.352 0 40 CCAB COC(=O)CCN1CCN(Cc2csnn2)[C@@H](C)C1 154745352 BNWYCCOALGXALF-JTQLQIEISA-N 284.385 0.607 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc4ccsc34)C[C@H]12 1888903873 IJSSSNKNMWADLW-BQBZGAKWSA-N 274.305 0.400 0 40 CCAB CN1CCCC[C@]2(CN(C(=O)c3ccno3)CCO2)C1=O 2037984191 SZJOBMDPYJPBRN-AWEZNQCLSA-N 293.323 0.528 0 40 CCAB O=C(c1cnco1)N1CC[C@H]2C[C@]21C(=O)NC1CCC1 2056225192 GUQFMXQXAXJLBK-LKFCYVNXSA-N 275.308 0.948 0 40 CCAB O=C(NC1CCC1)[C@@H]1C[C@]12CCN(C(=O)c1cc[nH]n1)C2 1565549881 HSSTXKHDGGGFAD-NHYWBVRUSA-N 288.351 0.931 0 40 CCAB O=C(NCCCN1CCCC1=O)C(=O)Nc1ccccc1 5184206 RMZPYBGVLUGFBY-UHFFFAOYSA-N 289.335 0.754 0 40 CCAB CCOC(=O)c1c(SCC(=O)O)nc(=O)[nH]c1C 5251653 CIBDIJPBIZNBNL-UHFFFAOYSA-N 272.282 0.432 0 40 CCAB OC[C@]12CCC[C@@H]1CN(c1ccc3nncn3n1)C2 1888834050 WNXSRQLOTYQUKZ-ZWNOBZJWSA-N 259.313 0.723 0 40 CCAB O=C(NC[C@@]1(OCCO)CCOC1)c1cccc(F)c1 617717484 ISEFJJFOHLMDGP-AWEZNQCLSA-N 283.299 0.724 0 40 CCAB O=C(c1cncc(F)c1)N1CC(Nc2ccncn2)C1 618256902 YTZLWUIVMJKQHU-UHFFFAOYSA-N 273.271 0.947 0 40 CCAB C[C@@H]1Nc2ncnn2[C@H](c2cccc(O)c2)[C@@H]1C(N)=O 108248086 FKTLQDPDLJDNRA-WHGOUJPWSA-N 273.296 0.489 0 40 CCAB COc1ccccc1CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 40467464 IADAHENSYHQNHU-GFCCVEGCSA-N 297.376 0.883 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccoc2)C1 40515738 NYYCJLXOSWSISL-SNVBAGLBSA-N 286.353 0.681 0 40 CCAB NC(=O)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 269367 SJADCILBSRBTSR-ZDUSSCGKSA-N 290.319 0.550 0 40 CCAB CCCn1c(SC)nc2c1c(=O)[nH]c(=O)n2C 315566 BBNMFZJMFUDVFF-UHFFFAOYSA-N 254.315 0.555 0 40 CCAB Cn1c(=O)c(Br)cc2nc(O)nc(O)c21 1857793470 RBUOEPCYBTYEMZ-UHFFFAOYSA-N 272.058 0.502 0 40 CCAB O=c1nc(NCCc2nc3ccccc3[nH]2)cn[nH]1 11991516 WDAKCZZKUVHUML-UHFFFAOYSA-N 256.269 0.696 0 40 CCAB O=C1CN(C(=S)Nc2ccc(F)cc2)CCN1 6875642 OMJPOJNSYGEOMS-UHFFFAOYSA-N 253.302 0.954 0 40 CCAB CS(=O)(=O)NCCNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2 107330469 VPOMQTGBYYQQQX-GUBZILKMSA-N 291.442 0.188 0 40 CCAB CN1CC[C@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O 72234815 XDCFWCILXRZMAF-RYUDHWBXSA-N 291.355 0.310 0 40 CCAB CS(=O)(=O)N1CCC[C@]2(C[C@@H](n3cnnc3)CO2)C1 107787800 SNWPKEJDJGYXBE-MNOVXSKESA-N 286.357 0.034 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@@H]2CCCNC2)C1 37815191 HBWARQHMJYNLKH-NEPJUHHUSA-N 253.346 0.113 0 40 CCAB CN(C)c1cc(C(=O)NCCNc2ncccn2)ccn1 48230531 XMXDVLYODUEMQO-UHFFFAOYSA-N 286.339 0.780 0 40 CCAB CN1CC(=O)N(C[C@H](O)COc2ccc(Cl)cc2)C1=O 12775888 CZCFFFURJGQAMB-JTQLQIEISA-N 298.726 0.974 0 40 CCAB CCOC(=O)NCCC(=O)Nc1ccc(=O)n(CC)c1 48737867 CVYQFMAEGCAMMP-UHFFFAOYSA-N 281.312 0.943 0 40 CCAB CN(CCOc1ccccc1F)C(=O)c1n[nH]c(O)n1 48723515 ZYOPVQXGEBQTKZ-UHFFFAOYSA-N 280.259 0.800 0 40 CCAB C[C@@H](O)CN1CCN(CC(=O)NC2CCCCCC2)CC1 69652451 OESYCKNSMCCNIY-CQSZACIVSA-N 297.443 0.824 0 40 CCAB O=C(O)C[C@@H](N=c1nc[nH]c2ccccc12)C(=O)O 6045712 YZZVXFISNQRUSO-SECBINFHSA-N 261.237 0.392 0 40 CCAB biogenic CCN(CCO)Cc1cccn1CCN1CCOCC1 6274620 IECPTNYOAVSTHZ-UHFFFAOYSA-N 281.400 0.635 0 40 CCAB COc1cc(N(C)CC2(CO)CCOCC2)ncn1 65425385 HVPVXLXURWYFFL-UHFFFAOYSA-N 267.329 0.711 0 40 CCAB NC(=O)[C@@H](c1ccccc1)N1CCn2ccnc2C1 65478560 OXUPZHZUAICFCJ-CYBMUJFWSA-N 256.309 0.925 0 40 CCAB COCCN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 18260605 RVVHAQQEVUDALO-CQSZACIVSA-N 276.292 0.863 0 40 CCAB CN(C)C(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1 5585707 XHJXFAUUNRSNJA-UHFFFAOYSA-N 285.321 0.335 0 40 CCAB COc1ccc(/C=C/C(=O)n2nc(N)nc2N)cc1OC 6634525 GKWSWPQKEXJJJY-GQCTYLIASA-N 289.295 0.813 0 40 CCAB CCCCNC(=O)NC(=O)CSc1nnnn1C1CC1 15050776 HXKWYPYREOOUFS-UHFFFAOYSA-N 298.372 0.726 0 40 CCAB CCN(CC)S(=O)(=O)c1cc(C(=O)O)n(C)c1 7779456 CRHQLBYGZRRJFO-UHFFFAOYSA-N 260.315 0.754 0 40 CCAB O=C(O)COc1ccc(CNCCN2CCOCC2)cc1 62716802 ZBMQRHLFCAITNY-UHFFFAOYSA-N 294.351 0.572 0 40 CCAB CC(C)(C)c1nccc(N2CC[C@@H](S(N)(=O)=O)C2)n1 96453681 VJDYNKQUZSJVCO-SECBINFHSA-N 284.385 0.641 0 40 CCAB CC(C)c1n[nH]c([C@H]2CN([C@@H]3CCOC3=O)CCO2)n1 78893149 GPXNALNLDSIBOA-NXEZZACHSA-N 280.328 0.617 0 40 CCAB CCn1cc(C(=O)C(=O)N[C@](C)(CC)CC(=O)OC)cn1 95443166 DOOWVJDSUODWAK-CQSZACIVSA-N 295.339 0.934 0 40 CCAB CCCN(C)S(=O)(=O)N[C@@H]1c2ccccc2C[C@@H]1O 95442353 VIHKRPIACQZIEC-QWHCGFSZSA-N 284.381 0.821 0 40 CCAB Cc1ncsc1C(=O)N1CCOC[C@H]1C(=O)O 88374140 FMGOIGVEZLLBOO-ZETCQYMHSA-N 256.283 0.377 0 40 CCAB Cc1cc(NC(=O)N2CCN(C(C)(C)C(N)=O)CC2)no1 75103777 KHCPYSKYBZZOCO-UHFFFAOYSA-N 295.343 0.396 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)c1[nH]nc2c1CCCC2 89917316 NAAOHRQDFDRQCV-UHFFFAOYSA-N 276.340 0.639 0 40 CCAB CN1CCC[C@@](C)(c2[nH]ncc2S(C)(=O)=O)C1 72388696 LVMJHBNTHJLFEV-LLVKDONJSA-N 257.359 0.797 0 40 CCAB Cc1cc(C(=O)NCCCN(C)C)nc(N(C)C)n1 72241183 MSBICXIYZYIOLK-UHFFFAOYSA-N 265.361 0.533 0 40 CCAB COC[C@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218497619 VAVRQHQMYBAXIR-AVGNSLFASA-N 287.356 0.928 0 40 CCAB CC(=O)N(C)C[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C 79417876 CJMADMQNGOKVKJ-RYUDHWBXSA-N 255.362 0.439 0 40 CCAB Cc1ccc([C@H]2CN(CC(=O)N(C)C)CCO2)nc1 72385391 FYVNSHAKPYGMTD-CYBMUJFWSA-N 263.341 0.852 0 40 CCAB O=C(O)c1cnc(CN2C(=O)c3ccccc3C2=O)[nH]c1=O 223178437 YAFYDOVIWVFKOJ-UHFFFAOYSA-N 299.242 0.264 0 40 CCAB COC(=O)c1oc(CN(C)CC(=O)N(C)C)cc1C 46503191 UYBORENMGYYSLV-UHFFFAOYSA-N 268.313 0.895 0 40 CCAB O=C(NCC(=O)N1CCCCC1)c1nnc2ccccc2n1 46088233 WVYIJGKLCKSORO-UHFFFAOYSA-N 299.334 0.767 0 40 CCAB COC(=O)c1cc(Br)cc2c1=NC(=O)C=2 228966268 BTPGSDKTLMGCQP-UHFFFAOYSA-N 268.066 0.176 0 40 CCAB Cn1ncc(-n2ccc(C(=O)O)n2)c(Cl)c1=O 96517395 ICQRGXKIKAAZQC-UHFFFAOYSA-N 254.633 0.318 0 40 CCAB CC[C@@H](C(=O)N1CCOCC2(CCOCC2)C1)N(C)C 97372708 CBUWKJYEVUZJDH-ZDUSSCGKSA-N 284.400 0.982 0 40 CCAB CN(C)C(=O)N1CCc2onc(C(=O)N3CCCC3)c2C1 96254345 JQGLDNHAVWFFGH-UHFFFAOYSA-N 292.339 0.950 0 40 CCAB COC(=O)C12C3C4C1C1C2C3C41NC(=O)C(C)(C)C 90513132 MUCCKOFGPIXCFO-UHFFFAOYSA-N 261.321 0.812 0 40 CCAB COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)OC(C)(C)C 95829297 DIYIRNCLLFDDON-QMMMGPOBSA-N 293.341 0.194 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(C)cc1 96525219 GGSPFSFJGRUMBT-NWDGAFQWSA-N 257.355 0.790 0 40 CCAB CN(C)c1ccc([C@H](O)CNS(=O)(=O)C2CC2)cc1 90611839 RPGUTRYQTROEEA-CYBMUJFWSA-N 284.381 0.868 0 40 CCAB COCC[C@@](C)(O)CNC(=O)C(C)(C)OC(C)=O 779802607 FOZGWJXCVODCEL-GFCCVEGCSA-N 261.318 0.232 0 40 CCAB CN(C)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O 575422258 UFCCCDDNEGPMEQ-STQMWFEESA-N 284.381 0.123 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)/C=C/c2cnn(C)c2)[C@H]1O 585289867 LMECBOVMFWBKOI-SZXPGBEWSA-N 265.313 0.088 0 40 CCAB O=C(Cc1ccco1)N1Cc2ccnn2CC[C@@H]1CO 585096734 BONGPBRDXPODFG-GFCCVEGCSA-N 275.308 0.812 0 40 CCAB Cn1nc2c(cc1=O)CN(CCn1cccn1)CC2 76064765 CCUMRIVQGVQWEF-UHFFFAOYSA-N 259.313 0.035 0 40 CCAB CN(C)C(=O)[C@@H]1NCCC[C@H]1NC(=O)OC(C)(C)C 261508034 PCTNQJKTWVSKAH-NXEZZACHSA-N 271.361 0.720 0 40 CCAB COc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O 11804502 VZPWIGBNJVEXGC-UHFFFAOYSA-N 289.309 0.054 0 40 CCAB CC1=C(C(N)=O)C(c2ccccc2)C(C(N)=O)=C(C)N1 19418599 NMRSKFCBBPYJQE-UHFFFAOYSA-N 271.320 0.892 0 40 CCAB CNC(=O)[C@@]1(C)CCCN1CC(=O)Nc1cc(C)on1 19746784 LWUYFBBIDLHUNK-CYBMUJFWSA-N 280.328 0.522 0 40 CCAB CC(=O)OC(C)(C)C(=O)N1CC[C@H](Oc2ccncn2)C1 575609941 CCDBYQLCMAZBEM-NSHDSACASA-N 293.323 0.798 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@H](Oc2ccncn2)C1 575610196 UNHOERBORBWJEA-JTQLQIEISA-N 286.357 0.126 0 40 CCAB Cc1nc2c(c(N3CC(n4nccn4)C3)n1)CCC2 1888834031 QNLKLFCJSIQUSF-UHFFFAOYSA-N 256.313 0.927 0 40 CCAB CC[C@H]1CCCCN1C(=O)Cn1ccc(=O)[nH]c1=O 29485726 NEWDPNRHORWZRJ-JTQLQIEISA-N 265.313 0.328 0 40 CCAB CC(C)(CNC(=O)N1CCCC1)N1CCOCC1 89761753 GJGNDXZEHLIEQC-UHFFFAOYSA-N 255.362 0.903 0 40 CCAB O=S(=O)(N[C@@H]1CCc2onc(CO)c2C1)C1CC1 2055730033 TZOTXXFTESJIRI-SSDOTTSWSA-N 272.326 0.106 0 40 CCAB Cc1ccc(N2CCN(CC(=O)NC[C@H](C)O)C2=O)cc1 49026104 JFHHOUUXILYIBB-LBPRGKRZSA-N 291.351 0.734 0 40 CCAB COc1ncc(C(=O)N2CCN(CCF)CC2)cn1 575617758 QZIHMIWEAPCFGJ-UHFFFAOYSA-N 268.292 0.213 0 40 CCAB CCCCS(=O)(=O)NCCn1nc2c(cc1=O)CCC2 585150129 BQDVSFMAUJVZPO-UHFFFAOYSA-N 299.396 0.452 0 40 CCAB O=C(c1ccc(F)cc1)N1CC(N2C(=O)[C@H]3C[C@@H]3C2=O)C1 585386798 IUSMTAQKMYEKBJ-RYUDHWBXSA-N 288.278 0.655 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 35119154 IOLJMIZWPOUKNC-UHFFFAOYSA-N 298.364 0.192 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1[C@@H]1CCCS1(=O)=O 100759640 YCHBXRLOROHSSC-AJBSGBCOSA-N 281.333 0.328 0 40 CCAB CC(C)CO[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1 40520925 UPUSEZMXQCZWCC-UWVGGRQHSA-N 263.359 0.351 0 40 CCAB CON(C)C(=O)Cn1cnc2ccc(F)cc2c1=O 32795088 IFPSBNOUNVGZRR-UHFFFAOYSA-N 265.244 0.555 0 40 CCAB OC[C@@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2s1 4777678 WHLUZAJJTDNZKX-SZEHBUNVSA-N 255.295 0.044 0 40 CCAB CCOC(=O)NC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 104184129 WTRQEGQKYFCKGS-WUNNTHRKSA-N 253.254 0.457 0 40 CCAB COC[C@H](C)NC(=O)c1c(O)nc2scc(C)n2c1=O 10166684 FGWPAWGRJAKGCP-LURJTMIESA-N 297.336 0.535 0 40 CCAB COCCCNS(=O)(=O)c1ccc(C(=O)O)cc1 21950150 MJXWXTPKQJDNIB-UHFFFAOYSA-N 273.310 0.700 0 40 CCAB CCN1C[C@H](C(=O)NCCN2CCCC[C@@H]2C)CC1=O 46860448 KWUAOYYOHFRLKX-QWHCGFSZSA-N 281.400 0.845 0 40 CCAB CC1(C)CN(c2ccc(S(N)(=O)=O)cc2)C1=O 1403404 QJKNXJINXTVFGB-UHFFFAOYSA-N 254.311 0.707 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)N[C@H](C)C2CC2)n(C)c1 25594833 HVYZWLKOBPJCAK-MRVPVSSYSA-N 285.369 0.462 0 40 CCAB C[C@@H]1CN(CC(=O)Nc2ccc(C(N)=O)cc2)C[C@@H](C)O1 21821857 QMBXZFBMSISRPE-GHMZBOCLSA-N 291.351 0.833 0 40 CCAB CCNC(=O)C1CCN(c2ncnc3c2cnn3C)CC1 26711613 BTTKHKAJOBZJAH-UHFFFAOYSA-N 288.355 0.716 0 40 CCAB COCCNC(=O)CCNC(=N)NCc1ccccc1 58184978 OBCQUJRVHRSAFC-UHFFFAOYSA-N 278.356 0.453 0 40 CCAB C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCNC(=O)C1 26848261 NKRFRKMKPCMXNF-QMMMGPOBSA-N 282.731 0.494 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1 27672538 DKERVYKQJIWGMD-UHFFFAOYSA-N 277.305 0.981 0 40 CCAB O[C@H](CNc1ccc2nncn2n1)COc1ccccc1 44978705 DOJJHYCENDWXTO-LLVKDONJSA-N 285.307 0.976 0 40 CCAB COc1ccccc1S(=O)(=O)N1CCC[C@@H](N)C1 36297308 CYXVGTYTZABGEX-SNVBAGLBSA-N 270.354 0.807 0 40 CCAB O=C(Cn1nc(-c2ccccc2)oc1=O)NC1CC1 45285404 OLEPVKMQEKXDRT-UHFFFAOYSA-N 259.265 0.782 0 40 CCAB Cc1ccc(-n2nnnc2S[C@@H](C)C(N)=O)cc1 3498860 NMALCABHTYJQBN-QMMMGPOBSA-N 263.326 0.937 0 40 CCAB Cc1cc(C)n(CCNC(=O)C(=O)Nc2cccnc2)n1 13691760 VUHRIWSFRKLKDG-UHFFFAOYSA-N 287.323 0.650 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc2c(c1)CCCC2 4204354 PRGOXQZJZSHQAS-UHFFFAOYSA-N 269.322 0.928 0 40 CCAB COc1cccc(N2CCN(S(=O)(=O)N(C)C)CC2)c1 6247444 AFWRMBCMUKLJAL-UHFFFAOYSA-N 299.396 0.624 0 40 CCAB CON(C)S(=O)(=O)c1ccc(C(=O)NC2CC2)cc1 14796793 PZUALFQPKVRRCS-UHFFFAOYSA-N 284.337 0.761 0 40 CCAB CC(C)(C)OC(=O)N[C@H](Cc1cncnc1)C(=O)O 69604023 DHLBWJUPHCVNME-SECBINFHSA-N 267.285 0.997 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)NC2=NCCS2)cc1 9217256 VILPXSAAWLGHPZ-UHFFFAOYSA-N 284.362 0.923 0 40 CCAB CCC12CN(C(C)=O)CC(CC)(CN(C(C)=O)C1)C2O 9477254 ZLUKHUJUTLQQME-UHFFFAOYSA-N 282.384 0.864 0 40 CCAB COCc1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)cc1 71871037 CRSIITYJKHHGGJ-CYBMUJFWSA-N 292.379 0.972 0 40 CCAB O=S(=O)(CCc1ccccc1Cl)C[C@@H](O)CO 84504593 HTNRJIRQJRMZDJ-JTQLQIEISA-N 278.757 0.651 0 40 CCAB CCNC(=O)NC(=O)CN(C)[C@H]1C[C@@](C)(OC)C1(C)C 76152426 YPUUVQHSAWHPFF-IINYFYTJSA-N 285.388 0.968 0 40 CCAB Cc1cc(N2CCC(CS(N)(=O)=O)CC2)nc(C)n1 98016028 PRNPUMYRRIWEDU-UHFFFAOYSA-N 284.385 0.598 0 40 CCAB COC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3 79189093 VSIOHCQPLMTUJU-UHFFFAOYSA-N 274.276 0.895 0 40 CCAB biogenic O=S1(=O)CCC[C@H](Nc2nccn3cnnc23)C1 79470465 ACWUQVJGCIWTKO-QMMMGPOBSA-N 267.314 0.113 0 40 CCAB CC(C)CCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 89821156 NDKWBHYSMFKZLQ-OLZOCXBDSA-N 274.430 0.884 0 40 CCAB CC(=O)N1CCN(CCNC(=O)NCc2ccco2)CC1 89954513 PJMXMWABCZUHCJ-UHFFFAOYSA-N 294.355 0.243 0 40 CCAB COC(=O)[C@H]1[C@@H](O)CCCN1Cc1ccccn1 189579630 BKGCIMJXWPYLFO-NWDGAFQWSA-N 250.298 0.580 0 40 CCAB COC(=O)C(=Cc1cccc(OCC(=O)O)c1)C(=O)OC 409074274 LJEOXFRUHDZIES-UHFFFAOYSA-N 294.259 0.879 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1c1ccnc(N)n1 72381666 VLSCWOVUYOKNJG-SECBINFHSA-N 256.331 0.545 0 40 CCAB Cc1cc(N2CCC[C@H](c3cc(=O)[nH]c(N)n3)C2)ncn1 72366679 KTTNICSJVRULQF-JTQLQIEISA-N 286.339 0.835 0 40 CCAB CCOC(=O)[C@@H]1[C@H](OC)C(=O)N1Cc1ccccc1 218278947 GJBCJMXNQYZUNW-RYUDHWBXSA-N 263.293 0.976 0 40 CCAB Cc1cc(COC(=O)CN(C)c2ncccn2)no1 36759136 OZFKFWKZCBDNFO-UHFFFAOYSA-N 262.269 0.953 0 40 CCAB COC[C@@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218072887 BYZSVOQAKOQSBB-MELADBBJSA-N 299.392 0.797 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 39325935 IQZPFZHOHGKLCT-VIFPVBQESA-N 278.374 0.935 0 40 CCAB CC(C)(C)C(=O)N1CCN(C(=O)c2csnn2)CC1 79592921 RESIPOHIJQZQEW-UHFFFAOYSA-N 282.369 0.869 0 40 CCAB CN1CCN(Cc2nc(C3(O)CCNCC3)cs2)CC1 225473324 JRGHOGZAWDWJAD-UHFFFAOYSA-N 296.440 0.462 0 40 CCAB biogenic,in-vitro O=C(NCCCc1nc(O)n[nH]1)[C@H]1CCC(F)(F)C1 332340980 POTNTKDCSLBMNL-ZETCQYMHSA-N 274.271 0.995 0 40 CCAB CC(=O)NC[C@H]1CN([C@@H]2CCCC[C@@H]2O)CCO1 96485518 BHTDDLBZAFALAN-XQQFMLRXSA-N 256.346 0.127 0 40 CCAB COCCN1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCCC2)C1 96253208 DXHIWANSKMESFO-FRRDWIJNSA-N 268.357 0.345 0 40 CCAB Cn1nc2c(cc1=O)C[C@H](C(=O)NCc1ccncc1)CC2 238931672 VDHDYBDYKIEKHG-GFCCVEGCSA-N 298.346 0.597 0 40 CCAB COCc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cc1 257237611 HHGYXTILRGZRTA-JHJVBQTASA-N 265.309 0.447 0 40 CCAB CCc1cc(CNC(=O)[C@]2(C)CN(C(C)=O)CCO2)on1 257265970 MBBUCSLFWILEBI-AWEZNQCLSA-N 295.339 0.491 0 40 CCAB Cc1cc(CCC(=O)O)nc([C@H]2CCCN2CCO)n1 257264881 LWIXSNRLCULSMJ-GFCCVEGCSA-N 279.340 0.931 0 40 CCAB COc1ncc(CN2C[C@H](O)[C@]3(CCCO3)C2)cn1 257212511 CDTHTVYIFKMBGB-AAEUAGOBSA-N 265.313 0.211 0 40 CCAB CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2cnc[nH]2)C1 585275588 HBJYQSOFWIWFDO-CQSZACIVSA-N 294.355 0.557 0 40 CCAB CNC(=O)[C@H](NC(=O)c1ccn(C)c(=O)c1)c1ccccc1 55547581 XHNZAPHXRQRMFE-CQSZACIVSA-N 299.330 0.602 0 40 CCAB COC(=O)CN1CCC(CCN2CCOCC2)CC1 58439232 FKYPCNJAVSYQPP-UHFFFAOYSA-N 270.373 0.594 0 40 CCAB COCCNC(=O)N1CCC(n2ccnn2)CC1 585321703 JGMPYMGHNNKCGU-UHFFFAOYSA-N 253.306 0.271 0 40 CCAB O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)N1CCOCC1 5351994 DWLRZISKCWYDBW-QGKZMRNZSA-N 251.282 0.043 0 40 CCAB C/C=C/C=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O 5566333 BLJUUFICOYJFEX-FUFTYTBVSA-N 254.289 0.249 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccc(C)c(C)c1)OC 4583786 FCRHLKWFYXEVCQ-UHFFFAOYSA-N 280.324 0.977 0 40 CCAB O=C(C1CCOCC1)N1CC(Nc2ncccn2)C1 238862468 KZFODTCJLXRRIM-UHFFFAOYSA-N 262.313 0.526 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3nc4ccc(F)cc4o3)C[C@H]12 1888913458 LXLFVABYNVSSAL-YUMQZZPRSA-N 275.239 0.676 0 40 CCAB COc1cc2cnc(NN3CCNCC3)nc2cc1OC 44563915 VYOFIWXUHWOWQO-UHFFFAOYSA-N 289.339 0.879 0 40 CCAB Cn1ccc(CN2CCC[C@H](NC(=O)C3CC3)C2)cc1=O 1006523280 SYKACBSHHLPKGC-AWEZNQCLSA-N 289.379 0.876 0 40 CCAB O=C(Cn1ncccc1=O)N1CCc2ccccc2C1 12377429 GFNVFQTUSCGLET-UHFFFAOYSA-N 269.304 0.828 0 40 CCAB Cc1ccsc1CNC(=O)Cn1ccc(=O)n(C)c1=O 30860645 CSNWJWASDQOXEM-UHFFFAOYSA-N 293.348 0.233 0 40 CCAB CNc1nc(SC)nc(N(C#N)CC(=O)OC)n1 181412 NLLODRWSQHSMCM-UHFFFAOYSA-N 268.302 0.096 0 40 CCAB aggregator COC(=O)N1N=C2NC[C@](O)(c3ccccc3)[C@H]2C1=O 100918462 DHGSCKNFDQJEAM-RNCFNFMXSA-N 275.264 0.016 0 40 CCAB O=C1C[C@@H]([C@@H]2CCCC=C2N2CCOCC2)C(=O)N1 101130417 IELXDOREBXQRSK-QWRGUYRKSA-N 264.325 0.665 0 40 CCAB Cn1cc(CNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cn1 101617688 AIHLFQDHUTWHFF-YFKTTZPYSA-N 275.308 0.559 0 40 CCAB CC(C)(NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)O 40910183 NKIFDQNGRLEEDI-SECBINFHSA-N 282.340 0.757 0 40 CCAB O=S1(=O)CC[C@H](S(=O)(=O)Nc2ccc(F)cc2)C1 8844442 UJYLWOQNUFQFNQ-JTQLQIEISA-N 293.341 0.755 0 40 CCAB CCOC(=O)Cn1ncc2ccc(OC)c(OC)c2c1=O 33558976 MXNGRICKZCVPTE-UHFFFAOYSA-N 292.291 0.977 0 40 CCAB CC(=O)N[C@@H](C(=O)N[C@H](C)Cn1ccnc1)C(C)C 42510869 GIZHGWMJLCIIMM-ZYHUDNBSSA-N 266.345 0.549 0 40 CCAB CC[C@@H]1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 76419490 DNKSSNQHINVSKH-GFCCVEGCSA-N 279.315 0.975 0 40 CCAB Cc1ccc(OCCN2C[C@H](O)C[C@H]2C(N)=O)cc1 106552751 KKJYFNPBWHOFPK-YPMHNXCESA-N 264.325 0.294 0 40 CCAB COc1ccc([C@@H]2NC(=S)N=C(N)N2)cc1OC 34926938 WFIADKIVWBSGKP-VIFPVBQESA-N 266.326 0.495 0 40 CCAB Cc1noc(CN2CCN(Cc3nc(C)no3)CC2)n1 25511566 UQZAHOBLWBMZJD-UHFFFAOYSA-N 278.316 0.387 0 40 CCAB CCn1cc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)cn1 43644578 BOTLAFCPNVDMGV-SECBINFHSA-N 286.357 0.459 0 40 CCAB Cn1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)n1 28234729 VEOBAYFDKVWZKW-UHFFFAOYSA-N 299.294 0.413 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1C[C@@H](C)C[C@H](C)C1 44893466 NQYGRFOCUIDLKH-UWVGGRQHSA-N 293.367 0.809 0 40 CCAB CC(C)CN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100002024 NBINFMFHODHQHK-QISWUMQESA-N 251.282 0.509 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)C2(N)CCCCC2)C1 37815215 LYMDMNCBJBTISM-LBPRGKRZSA-N 267.373 0.775 0 40 CCAB C[C@H]1CCCCN1Cc1cc(=O)n(C)c(=O)n1C 11235782 QLYVJVCZJGTXBO-JTQLQIEISA-N 251.330 0.458 0 40 CCAB Cc1cnn(C[C@H](C)NCC(=O)NCc2ccccn2)c1 72253205 BRTHPPRIYWDMHO-ZDUSSCGKSA-N 287.367 0.881 0 40 CCAB COCCNC(=O)[C@@H](C)Oc1cc(OC)ccc1C(=O)O 13315721 LIXVIVDFXRIYJP-SECBINFHSA-N 297.307 0.923 0 40 CCAB NC(=O)[C@H]1CCCN1CC(=O)Nc1nccs1 70949635 IRWGVKARIRPCHT-SSDOTTSWSA-N 254.315 0.031 0 40 CCAB CC[C@H](C)NS(=O)(=O)c1cccc(-n2cnnn2)c1 49392780 GGNCONCWCGSKSK-VIFPVBQESA-N 281.341 0.739 0 40 CCAB COC(=O)[C@H]1C[C@H](O)CN1Cc1cnn(CC(C)C)c1 188615619 UWYUCLGTNOFJFS-QWHCGFSZSA-N 281.356 0.647 0 40 CCAB CCOC(=O)[C@H]1NN=C(C(=O)OC)[C@@H]1c1ccccc1 4146998 GHHKWUQQBBBNQI-JQWIXIFHSA-N 276.292 0.834 0 40 CCAB COC(=O)[C@H]1ON2CCCC[C@H]2[C@@]1(O)C(F)(F)F 5209705 PQDZZAOOAKREIL-OOZYFLPDSA-N 269.219 0.621 0 40 CCAB CCc1nnsc1C(=O)N[C@@]1(C(=O)O)CCSC1 87444705 LROWHXLASYNUPB-JTQLQIEISA-N 287.366 0.791 0 40 CCAB CCN(CC)CCn1cc(NC(=O)COCCOC)cn1 66959899 FALQRNAURKMMCJ-UHFFFAOYSA-N 298.387 0.826 0 40 CCAB O=C(O)[C@H]1CC(=O)N(c2ccc(-n3cncn3)cc2)C1 69302138 GPXWNDOJJUZVBH-VIFPVBQESA-N 272.264 0.705 0 40 CCAB CCc1nnc2n1CCN(Cc1nnc(C3CC3)n1C)C2 69571043 YGGKEMAZNRQIIB-UHFFFAOYSA-N 287.371 0.862 0 40 CCAB O=C(O)[C@H]1Cc2ccccc2N1S(=O)(=O)c1cnc[nH]1 70415481 YRLNQHNYJQMFLA-SNVBAGLBSA-N 293.304 0.614 0 40 CCAB CCS(=O)(=O)C[C@@H](C)NC(=O)c1cccnc1 79094637 PLNXRDDDJTTWJE-SECBINFHSA-N 256.327 0.635 0 40 CCAB COC(CNC(=O)c1ccc(-n2cccn2)nn1)OC 70641142 WSHUKVLQDFNPLI-UHFFFAOYSA-N 277.284 0.011 0 40 CCAB O=C(NC1CCOCC1)[C@@H]1CCCN(c2cccnn2)C1 72366517 CFIMUVWKVJWCMS-GFCCVEGCSA-N 290.367 0.988 0 40 CCAB CCC[C@@H](C)NC(=O)CN(C)S(=O)(=O)CC 225959501 JBXJZZSTNXWSBB-SECBINFHSA-N 250.364 0.573 0 40 CCAB O=C(c1c(F)cccc1F)N1CC(N2C(=O)COC2=O)C1 225696163 DUCLUJVWXVOFDG-UHFFFAOYSA-N 296.229 0.768 0 40 CCAB CN(CCCN1CCCC1)C(=O)N[C@@H]1CC[S@](=O)C1 225582474 OXTUAHMZFHZBKD-BLVKFPJESA-N 287.429 0.635 0 40 CCAB COc1cccc(CC(=O)N2CC[C@H]3NC(=O)C[C@H]32)c1 96081139 OFVAGCIFJQLAID-CHWSQXEVSA-N 274.320 0.727 0 40 CCAB COc1ccc([C@H](N)[C@H](CO)S(C)(=O)=O)cc1 96525145 BFEDSEZLSQEWQA-QWRGUYRKSA-N 259.327 0.101 0 40 CCAB CCOc1ccc([C@H](N)c2n[nH]c(N)n2)cc1OC 95534338 CCKMDFWTIWFJLI-JTQLQIEISA-N 263.301 0.842 0 40 CCAB Cn1c(=O)n([C@H]2CCCNC2)c(=O)c2sccc21 96516024 WBUBVNHSLTXJCW-QMMMGPOBSA-N 265.338 0.686 0 40 CCAB CN(C)C[C@H]1CN(C(=O)c2cccn2C)Cc2cncn21 248157456 ZSZCHIKNOJHRMS-ZDUSSCGKSA-N 287.367 0.980 0 40 CCAB Cc1oc([C@@H]2OC[C@@H](O)[C@H]2O)cc1C(=O)N(C)C 257287747 PRITZRASUUUFCY-IEBDPFPHSA-N 255.270 0.083 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(Cc2nccs2)C1 257289388 PYJSBBWORVIDDF-SNVBAGLBSA-N 268.386 0.253 0 40 CCAB CN1C(=O)CCC[C@H]2CN(C(=O)Cn3cccn3)CC[C@H]21 257251315 JQFUPWPPVSSBIW-QWHCGFSZSA-N 290.367 0.743 0 40 CCAB CCn1nc(NC(=O)[C@@]2(C)CN(C(C)=O)CCO2)cc1C 257291745 QIKZHEWYYPUPAQ-CQSZACIVSA-N 294.355 0.787 0 40 CCAB CC(=O)N[C@H]1CCN(Cc2ncccc2F)CC[C@@H]1O 257222986 DVJNWQDDAUXAFG-JSGCOSHPSA-N 281.331 0.682 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)c2ccc(=O)[nH]n2)n1 257246359 ITTMUYKVVGMSMC-SNVBAGLBSA-N 289.295 0.015 0 40 CCAB CC(C)c1nccn1CCC(=O)N1C[C@@H](O)[C@H](N(C)C)C1 257320538 VXGLYUPGUFLFLM-CHWSQXEVSA-N 294.399 0.530 0 40 CCAB C[C@@H]1CN(C(=O)NC[C@H]2CCCNC2=O)CC[C@@H]1C(=O)O 626765422 QXACATRISDONTH-MXWKQRLJSA-N 297.355 0.265 0 40 CCAB COC[C@]1(CC(=O)N(C)C)CCCN1Cc1cncn1C 585276836 RJEKDOFKQLUKIR-OAHLLOKOSA-N 294.399 0.879 0 40 CCAB CC(C)N1[C@H]2CC[C@H]1CN(C(=O)C1CC(O)C1)C2 585110039 ACWKYZQGRFRJSH-ZFQMDJOTSA-N 252.358 0.841 0 40 CCAB C[C@@H](NC(=O)NCCCO)c1ccc2c(c1)NC(=O)CO2 47598831 XVPZDWKYRGNNLY-SECBINFHSA-N 293.323 0.760 0 40 CCAB CCN(C(=O)CN1CCN(CCO)CC1)C1=CCCCC1 48581621 NSDODEPMIGYVGZ-UHFFFAOYSA-N 295.427 0.903 0 40 CCAB Cn1cc(CC(=O)N[C@H]2CNC(=O)C2)c2ccccc21 75158225 ZMVOMTASKFKUOH-LLVKDONJSA-N 271.320 0.726 0 40 CCAB CCn1nnc2c(N3CC(C(=O)NC(C)C)C3)ncnc21 96119248 PRTXBKVJOAOVBZ-UHFFFAOYSA-N 289.343 0.202 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@@H]1Cc2ccccc2O1 88376085 XBMDTUMJRWOGRM-PWSUYJOCSA-N 277.276 0.302 0 40 CCAB CCCc1noc(CN2C(=O)[C@H]3CCCN3C2=O)n1 89960508 XZFUARFQMHLWRB-MRVPVSSYSA-N 264.285 0.949 0 40 CCAB CN([C@@H]1CCN(c2ncncc2F)C1)S(C)(=O)=O 1888843680 SAGXRVSLGURRPA-MRVPVSSYSA-N 274.321 0.086 0 40 CCAB CCOC(=O)[C@H]1NN=C(C(=O)OC)[C@H]1c1ccccc1 5014590 GHHKWUQQBBBNQI-PWSUYJOCSA-N 276.292 0.834 0 40 CCAB CC[C@H](CO)NCc1ccc(OCC(N)=O)c(OC)c1 5908173 NRHRAIDGPQQKQW-LLVKDONJSA-N 282.340 0.420 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(O)c3)[C@H]2C1 12139630 YFZQFRADKUKLJL-UWVGGRQHSA-N 284.362 0.252 0 40 CCAB O=C(Nc1nc2ncn(CCO)c2c(=O)[nH]1)c1ccccc1 16957459 IPXXHMZAKYXEIO-UHFFFAOYSA-N 299.290 0.364 0 40 CCAB Cc1nccc([C@@]2(C)CN(S(C)(=O)=O)CCO2)n1 205674491 REJKQMXOYSKRLJ-LLVKDONJSA-N 271.342 0.292 0 40 CCAB Cc1cnc(C(=O)N[C@@H](Cn2ccnn2)C(C)C)cn1 575606746 FESKDHQVJQEULT-LBPRGKRZSA-N 274.328 0.831 0 40 CCAB NC(=O)CCS(=O)(=O)CCN1CCCCCCC1 10023458 REBVNSHQOCVBPU-UHFFFAOYSA-N 276.402 0.543 0 40 CCAB Cc1cccc(OC[C@H]2CCCN(CC(N)=O)C2)n1 1776000533 OVRJVYCKNSYZGS-LBPRGKRZSA-N 263.341 0.966 0 40 CCAB CNC(=O)c1ccc(CN[C@H]2CCCS(=O)(=O)C2)cc1 69135297 WCNDEGLBDSIDTA-ZDUSSCGKSA-N 296.392 0.713 0 40 CCAB CCCCN(Cc1cn(C)nn1)[C@H]1CCS(=O)(=O)C1 330365103 FSISVIQLZKBZMQ-LBPRGKRZSA-N 286.401 0.604 0 40 CCAB COC1(CC(=O)N2CCC3(CC2)CNC(=O)CO3)CCC1 1565544054 CNNOOQDJPHWIGN-UHFFFAOYSA-N 296.367 0.453 0 40 CCAB O=C(N[C@H]1C=CS(=O)(=O)C1)c1cccc(F)c1 12421683 QTRQBHYIHBFNNK-JTQLQIEISA-N 255.270 0.866 0 40 CCAB CN(C)c1ccnc(N2CCC[C@H](NS(C)(=O)=O)C2)n1 780524875 VUGMXOBLQFGCMJ-JTQLQIEISA-N 299.400 0.061 0 40 CCAB CCOC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 12567817 GQFHZTJXJSDFJL-UHFFFAOYSA-N 262.265 0.643 0 40 CCAB CCc1ccc(C(=O)NCCN2CCOCC2)o1 40082061 OWEUAMWRRPSHHM-UHFFFAOYSA-N 252.314 0.904 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1cccs1 30551755 KEOYPJNINUPQNH-JTQLQIEISA-N 288.394 0.788 0 40 CCAB C[C@@H](O)CNc1c(NCc2ccccn2)c(=O)c1=O 101690577 GEQZRRIHYMZDGG-MRVPVSSYSA-N 261.281 0.082 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nncn1N 415215 FJFMZKGUJAZDCT-DTWKUNHWSA-N 269.374 0.779 0 40 CCAB COC(=O)NCCCC(=O)N1CCN(CC(C)C)CC1 69878502 XUDRXRKBGJFGSD-UHFFFAOYSA-N 285.388 0.923 0 40 CCAB O=C(COc1ccc(OCC(=O)N2CC2)cc1)N1CC1 1681345 CEKMUUDLKONKRI-UHFFFAOYSA-N 276.292 0.129 0 40 CCAB CC1(C)CC(=O)CC(=C2C(=O)NC(=O)NC2=O)C1 1705133 HRULIURBMFGNSK-UHFFFAOYSA-N 250.254 0.428 0 40 CCAB CCOC(=O)C(=O)CC1=N[C@H]2CCCC[C@H]2N(C)C1=O 4633519 GJZKJHCOBJEFLE-GXSJLCMTSA-N 280.324 0.733 0 40 CCAB CSCC(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 108530982 DNCXHHBUEVQYSP-UHFFFAOYSA-N 292.426 0.280 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1CCN1CCCCC1 104064908 LJINXJCMYWYMOG-CYDGBPFRSA-N 276.336 0.411 0 40 CCAB CS(=O)(=O)N(CC(=O)NC1CC1)c1ccccc1F 20237284 RPATWKPNRRPXMS-UHFFFAOYSA-N 286.328 0.870 0 40 CCAB Cc1cnc(C(=O)NC[C@H]2CN(CC(C)C)CCO2)cn1 22693471 KGMODALKKNFOEP-ZDUSSCGKSA-N 292.383 0.872 0 40 CCAB C[S@@](=O)c1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)cc1 42379667 VPTVQCRWNUUWPO-YBTHPKLGSA-N 294.376 0.762 0 40 CCAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 24050996 HZDXMMUYKPSLOP-UHFFFAOYSA-N 289.378 0.875 0 40 CCAB Cn1c(C(=O)N2CCc3ccccc32)cc(=O)n(C)c1=O 1425229 OJLZWPZOSBKWGY-UHFFFAOYSA-N 285.303 0.287 0 40 CCAB C[C@@H](C(=O)NC(C)(C)C)N1CCN(c2ncccn2)CC1 57403262 JJAXIKDWBWSTEY-LBPRGKRZSA-N 291.399 0.902 0 40 CCAB O=C(NCCn1ccnc1)N[C@@H]1c2ccccc2C[C@@H]1O 48273675 RYZJURPQPOHEHH-UONOGXRCSA-N 286.335 0.841 0 40 CCAB Cn1nnnc1SCC(=O)c1ccc2c(c1)OCO2 3372162 QNGFCBXUFZGTLP-UHFFFAOYSA-N 278.293 0.914 0 40 CCAB COc1ncccc1NC(=O)[C@H]1CCCN(C(N)=O)C1 49056352 YGURHRNGSXNGBX-VIFPVBQESA-N 278.312 0.819 0 40 CCAB CC(C)n1nccc1NC(=O)CN(C)S(C)(=O)=O 49447327 XFPJNCUGWFSPMI-UHFFFAOYSA-N 274.346 0.294 0 40 CCAB COC(=O)NCC(=O)Nc1nccn1CC(C)C 64659384 GXTQBBNTVFOZQK-UHFFFAOYSA-N 254.290 0.834 0 40 CCAB O=S1(=O)CC[C@H](S(=O)(=O)NC2CCCC2)C1 5012173 GHLFMYIPAGBGHH-VIFPVBQESA-N 267.372 0.036 0 40 CCAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1 4200300 OLJAZSXXNBOOGM-CYBMUJFWSA-N 278.264 0.547 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccc2nsnc2c1 13721181 WSFWPKUTDMELMT-UHFFFAOYSA-N 293.352 0.308 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(N)=O)c1C 5326461 YQCKLWLLOPWXRL-UHFFFAOYSA-N 268.269 0.450 0 40 CCAB COc1ccc(CCNC(=O)CN2CSCC2=O)cc1 15326683 ZXMDDCZTYWYGOA-UHFFFAOYSA-N 294.376 0.887 0 40 CCAB CN(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)S(C)(=O)=O 67515271 GUWLZCVODNTMML-NEPJUHHUSA-N 282.365 0.550 0 40 CCAB Cn1ccc(C(=O)N2CC[C@@]3(CCn4ccnc43)C2)n1 306142734 XHVQLPHAYGZUQG-AWEZNQCLSA-N 271.324 0.804 0 40 CCAB O=C(CN1CCC[C@H]1CO)NCC(=O)c1ccccc1 81671336 GBUHQHKOCLTNTO-ZDUSSCGKSA-N 276.336 0.442 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@@H]3CC[C@H](N)C3)CC2)on1 91545462 KORPGIIYLFUEOT-OLZOCXBDSA-N 292.383 0.755 0 40 CCAB CCCCc1nc(CNC[C@H]2CN(C)CCO2)no1 69626430 PTGKLCHLKKRVKI-NSHDSACASA-N 268.361 0.832 0 40 CCAB CO[C@@H](C)CC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69773997 YYNGBOAWDQKWKD-QWHCGFSZSA-N 286.416 0.963 0 40 CCAB CC(C)Cc1nc(CS(=O)(=O)c2ncnn2C)no1 97377751 HNCYWNPXBCEQEH-UHFFFAOYSA-N 285.329 0.371 0 40 CCAB CC(C)(C)OC(=O)N1CCN(c2nnn[nH]2)CC1 95139619 PZHKTIQDDNNGQY-UHFFFAOYSA-N 254.294 0.257 0 40 CCAB CC(C)N1CC[C@@H](Nc2ncnc3[nH]ncc23)C1=O 95397333 RXQOXXQLGDJHSY-SECBINFHSA-N 260.301 0.774 0 40 CCAB CCOC(=O)NCCC(=O)OCc1cnns1 95461480 GPXGIKKSFNNWLU-UHFFFAOYSA-N 259.287 0.718 0 40 CCAB CCOCCS(=O)(=O)NC[C@@H](C)C(=O)OCC 84802739 HAJAHVRUTDCZDN-SECBINFHSA-N 267.347 0.142 0 40 CCAB O=c1cc(C2CCC2)ncn1Cc1nnnn1C1CC1 89704100 XCFWHGAYUNVGKM-UHFFFAOYSA-N 272.312 0.881 0 40 CCAB O=C(Cn1cnnn1)N[C@H]1CCC[C@@H]1Oc1ccccc1 89845740 HJTZWKBFGIGBMD-STQMWFEESA-N 287.323 0.789 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CO 218420389 RMAFVSWNPSFVRM-AXFHLTTASA-N 275.757 0.540 0 40 CCAB COc1cc(CCC(=O)Nc2cnn(C)c2)on1 79481522 CMZLJRSMMHNKAF-UHFFFAOYSA-N 250.258 0.988 0 40 CCAB O=C(Cn1ncc2cccn2c1=O)NCc1ccco1 72373589 YTYUWFDUPKUUJO-UHFFFAOYSA-N 272.264 0.405 0 40 CCAB Cn1cc(CN2CCO[C@@H](c3cc(CCO)[nH]n3)C2)cn1 72385818 SYQFXHKOWOPXMT-CQSZACIVSA-N 291.355 0.252 0 40 CCAB C[C@H]1CN([C@@H](C)CNC(=O)c2cnccn2)C[C@@H](C)O1 32828416 QTAROHJKXNRUMR-SDDRHHMPSA-N 278.356 0.704 0 40 CCAB CCOC(=O)C(F)(F)[S@@](=O)c1ncccn1 217577874 GXSMPQSSKDDVKS-INIZCTEOSA-N 250.226 0.740 0 40 CCAB CNC(=O)c1nn(C)cc1I 72339260 SNTGPYNJOOXTSP-UHFFFAOYSA-N 265.054 0.384 0 40 CCAB C[C@H](C(=O)N1CCOCC1)N1CCC[C@H](c2ccn[nH]2)C1 72270603 XCFDXHXMGGWXBL-OLZOCXBDSA-N 292.383 0.836 0 40 CCAB Cc1nccc([C@H]2CN(C(=O)c3cnccn3)CCO2)n1 72385288 LBBGSVPNELFOPV-CYBMUJFWSA-N 285.307 0.789 0 40 CCAB O=C1CNc2ncnc(N3CCSCC3)c2N1 41121698 ZBIXFICMKPNBPF-UHFFFAOYSA-N 251.315 0.394 0 40 CCAB NS(=O)(=O)c1ccc(Br)c2nc[nH]c12 85400096 VUUFAEJCQUHWFG-UHFFFAOYSA-N 276.115 0.973 0 40 CCAB CNC(=O)CCNc1ccc2nnc(C(F)(F)F)n2n1 48356434 FGYJIJOLUZHGCF-UHFFFAOYSA-N 288.233 0.691 0 40 CCAB C[C@H](Oc1cccc(N)c1)C(=O)N1CCN[C@H](C)C1 225400236 BTDODDJIHSVXHF-MNOVXSKESA-N 263.341 0.856 0 40 CCAB COC(=O)C1=CC[C@@H]2C[C@H](C(=O)OC)N(C(C)=O)[C@@H]2O1 226340508 RXOAEHJYRWQEFZ-FXPVBKGRSA-N 283.280 0.200 0 40 CCAB CN(C)C1CN(S(=O)(=O)Cc2cccc(F)c2)C1 95986243 IYWNOHPEUAIIID-UHFFFAOYSA-N 272.345 0.901 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1cnc(C(C)C)s1 195553983 YFNZPCNNEMUCET-BDAKNGLRSA-N 269.370 0.983 0 40 CCAB CN(C)C(=O)CN1C(=O)c2ccccc2C(F)(F)C1=O 95469221 DJHYHFDCPWSZSE-UHFFFAOYSA-N 282.246 0.849 0 40 CCAB Cc1nc(CNC(=O)c2cncn2C)sc1C(=O)O 235954891 BNSOTZFWXGXZDX-UHFFFAOYSA-N 280.309 0.813 0 40 CCAB COCC(=O)N1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1 96053699 JHINVXGILVAJNU-ONGXEEELSA-N 280.349 0.816 0 40 CCAB CN(C)c1ncc(-c2cc(C(=O)NCCO)n(C)c2)cn1 96037554 SJYIIZAMJFLOLW-UHFFFAOYSA-N 289.339 0.270 0 40 CCAB CN(C)C[C@H]1CC2(CO1)CN(C(=O)c1ccno1)C2 96078067 PXOKQYHLNCDGQG-SNVBAGLBSA-N 265.313 0.467 0 40 CCAB COC[C@H](C)S(=O)(=O)NC[C@H]1CCN(C2CC2)C1 96427686 SUTCERIFXUAJCP-WDEREUQCSA-N 276.402 0.425 0 40 CCAB Cc1ccc(C[C@H](C)C(=O)NCCS(N)(=O)=O)cc1 97234027 UXVUMYNRFKSGQC-NSHDSACASA-N 284.381 0.578 0 40 CCAB CC(=O)N1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21 96185951 UJSVBTRNLAKRSL-DLOVCJGASA-N 295.364 0.651 0 40 CCAB CCn1nnc2c1[C@H](COC)CN(Cc1cnn(C)c1)C2 96060829 OTHQFMCYQNWCEY-LBPRGKRZSA-N 290.371 0.777 0 40 CCAB CCCn1c(N2CCNCC2)nc2c(C)nn(C)c2c1=O 96298950 CDYKBTQWAGOKBO-UHFFFAOYSA-N 290.371 0.258 0 40 CCAB CCN[C@H]1CCOC2(CCN(C(=O)CO)CC2)C1 257274994 NNNRKRYHZUFJAM-NSHDSACASA-N 256.346 0.128 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc(-n2cccn2)cc1 42279139 NMAGSZHLFPTIFH-UHFFFAOYSA-N 265.294 0.562 0 40 CCAB COCCN(Cc1ccoc1)C(=O)CN1C(=O)CCC1=O 85474237 GAHQGKDFNNBPGK-UHFFFAOYSA-N 294.307 0.404 0 40 CCAB C[C@@H](CNC(=O)c1cnn(CC2CC2)c1)C(=O)O 630137014 KCJPLDVVCWBWOI-QMMMGPOBSA-N 251.286 0.744 0 40 CCAB Cc1cc(C(=O)NCc2nc(-c3cnn(C)c3)no2)no1 390832212 YASICGQNTLAOSU-UHFFFAOYSA-N 288.267 0.697 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N(C)C2CC2)cc1 47493627 PSEFPMSRLVODNP-UHFFFAOYSA-N 268.338 0.829 0 40 CCAB CCCCNC(=O)COC(=O)CNC(=O)c1ccccc1 5715802 JWCGPQTWRKEDBR-UHFFFAOYSA-N 292.335 0.876 0 40 CCAB CS(=O)(=O)c1nc(N2CCOCC2)c2sccc2n1 12953083 JFIOBUYFSZTPKN-UHFFFAOYSA-N 299.377 0.931 0 40 CCAB CNC(=O)[C@]1(C)CCCN(CC(=O)Nc2cc(C)on2)C1 19746925 CWUCOZTYTDAHME-CQSZACIVSA-N 294.355 0.770 0 40 CCAB O=C(CS(=O)(=O)c1ccccc1)Nc1nc[nH]n1 19850053 VEVJCZCTRFFJHS-UHFFFAOYSA-N 266.282 0.217 0 40 CCAB O=P(O)(O)CC(Cl)(Cl)P(=O)(O)O 200117700 CCPNOJYBABTVCX-UHFFFAOYSA-N 258.918 0.473 0 40 CCAB CC[C@@H](CO)NC(=O)c1c(O)nc2cc(C)ccn2c1=O 9830158 BOJPQPRNNFKUQH-VIFPVBQESA-N 291.307 0.209 0 40 CCAB CC(C)(C)NC(=O)[C@H]1CCN(c2ccc3nncn3n2)C1 1889085258 VIRFTLLPEFGISU-JTQLQIEISA-N 288.355 0.865 0 40 CCAB NC(=O)c1ccsc1NC(=O)CN1CCC[C@@H](O)C1 32652178 BROUFCVBPDRZSG-MRVPVSSYSA-N 283.353 0.242 0 40 CCAB CC(=O)Nc1nc([C@H]2CCCN2CC(N)=O)cs1 2037838639 SZTQUBGIFLDGQN-SECBINFHSA-N 268.342 0.724 0 40 CCAB COC[C@](C)(O)CNC(=O)c1ccc2nsnc2c1 70643886 MDYGGCXRMKECIA-GFCCVEGCSA-N 281.337 0.819 0 40 CCAB CC(C)C(=O)Nc1nnc(SCC(N)=O)s1 7386554 NEBNDPHHERHPAM-UHFFFAOYSA-N 260.344 0.710 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(N(C)C)cc1 10017442 DXQBWUHSXJLWOR-JTQLQIEISA-N 279.340 0.578 0 40 CCAB O=C(CNC(=O)c1ccc(=O)[nH]c1)NCc1cccs1 42384809 MHMHALYKUKENTP-UHFFFAOYSA-N 291.332 0.483 0 40 CCAB CS(=O)(=O)c1nnc(-c2ccccc2)n1CC(=O)O 32099942 KSVAMMCIUJYEPD-UHFFFAOYSA-N 281.293 0.433 0 40 CCAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnn(C)c1 32747874 HVMLJOQJSGDVGR-CYBMUJFWSA-N 287.319 0.934 0 40 CCAB CCOC(=O)[C@H](C)N1C(=O)c2ccccc2S1(=O)=O 1685775 TXBFNFLCFHGZDN-QMMMGPOBSA-N 283.305 0.783 0 40 CCAB CC1(C)O[C@@H]2O[C@@H](CN)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 3851455 AVTBCTQHGBMWTA-OEZYJKACSA-N 259.302 0.342 0 40 CCAB O=CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 10283813 ZIONMXANBDLPBN-ZDUSSCGKSA-N 276.292 0.127 0 40 CCAB CCOC(=O)CNC(=O)N(C)Cc1cnn(C)c1 42208497 UHYLTTURHZFBQL-UHFFFAOYSA-N 254.290 0.125 0 40 CCAB CC(=O)N[C@](C)(C(=O)O)c1ccc(S(C)(=O)=O)cc1 104245251 XHOXWQZANFLTCD-LBPRGKRZSA-N 285.321 0.526 0 40 CCAB biogenic,in-vitro NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 807101 JYNJAOPSADVPHM-UHFFFAOYSA-N 287.254 0.207 0 40 CCAB O=C(NC[C@H]1OC[C@@H]2CCNC[C@H]12)c1ccno1 107499929 QKWBIJNIELSCAK-ATZCPNFKSA-N 251.286 0.029 0 40 CCAB Cc1ccc(CN2C[C@H](C(=O)NCC(=O)O)CC2=O)cc1 55254671 LWJYEBPREXCNAA-GFCCVEGCSA-N 290.319 0.544 0 40 CCAB COCCNC(=O)[C@@H]1CSCN1C(=O)C1CC1 35197792 HLHIXAWOWJNJJK-VIFPVBQESA-N 258.343 0.061 0 40 CCAB COC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C 35163902 XGMSBRFCFRKFKD-VIFPVBQESA-N 288.325 0.618 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3[C@@H]4[C@@H]3[C@@H]3[C@@H]([C@@H]42)[C@@]13F 104052631 SIQCAIIBAJDPFO-MIDHNJCXSA-N 297.289 0.740 0 40 CCAB CN(CCCNc1ccc2nnnn2n1)CC(F)(F)F 44943947 OBUUVAZYPIOBKG-UHFFFAOYSA-N 289.265 0.815 0 40 CCAB CCn1c(SCC(=O)O)nnc1-c1ccnn1C 2521321 MBWLJRPNUNAMKW-UHFFFAOYSA-N 267.314 0.875 0 40 CCAB Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)no1 3882715 RCRBLLBFYVWIES-QYVSTXNMSA-N 276.248 0.354 0 40 CCAB in-vitro COCCNC(=O)CNc1ncnc2ccsc12 9054391 LMFAEBHEDSGLDQ-UHFFFAOYSA-N 266.326 0.866 0 40 CCAB NC(=O)c1ccccc1NC(=O)C[C@H]1CCS(=O)(=O)C1 4392745 ZVADUIXWUSBGHJ-SECBINFHSA-N 296.348 0.549 0 40 CCAB O=C(COn1nnc2ccc(Cl)cc21)NC1CC1 5440709 BGURYBGXQDXSFD-UHFFFAOYSA-N 266.688 0.792 0 40 CCAB Cc1nnnn1[C@@H](C(=O)NCc1ccon1)c1ccccc1 19730863 YVVXQFWUVZVMNZ-CYBMUJFWSA-N 298.306 0.875 0 40 CCAB O=c1n(CN2CCCSCC2)nnn1-c1cccs1 71817129 XWERVOSFQZKAAY-UHFFFAOYSA-N 297.409 0.887 0 40 CCAB CCCc1c(C(=O)NOCC(N)=O)[nH]c(C)c1C(=O)OC 95459369 KIWGMNFBSJRHPN-UHFFFAOYSA-N 297.311 0.209 0 40 CCAB CNC(=O)CCNC(=O)c1ccc2nc(N)sc2c1 87847558 LOBZKHYDGPFIIY-UHFFFAOYSA-N 278.337 0.744 0 40 CCAB NCC(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1 79412209 BVKASJPHTCFXRC-CYBMUJFWSA-N 291.351 0.863 0 40 CCAB CN1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 74707373 LFDIBPWUOFFTNA-UHFFFAOYSA-N 253.346 0.052 0 40 CCAB COc1cc(CCC(=O)Nc2ccn(C)n2)on1 79490298 DNSBKXVUDDIEQA-UHFFFAOYSA-N 250.258 0.988 0 40 CCAB O=C(CN1CCO[C@H]2CCC[C@@H]21)NCc1ccccn1 79099796 TZDVLDZWNZCJCI-KBPBESRZSA-N 275.352 0.951 0 40 CCAB CCOC(=O)[C@]1(CN)CC[C@H](S(=O)(=O)CC)C1 217946372 XLAKIGYDWBDAQQ-GXSJLCMTSA-N 263.359 0.482 0 40 CCAB CNC(=O)[C@H]1CN(Cc2nccn2C)CCN1C(C)C 72368052 XBLOUFBGQWUKEY-GFCCVEGCSA-N 279.388 0.061 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C(=O)O 218626071 WUCPINORLLIKAH-NHCYSSNCSA-N 287.312 0.508 0 40 CCAB NC(=O)c1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1Cl 45953320 NSQBGAODGQELRK-LURJTMIESA-N 281.699 0.277 0 40 CCAB CCC1=NS(=O)(=O)N(CC2CC2)C=C1C(=O)O 96516558 ZODXBPWLSZWJLS-UHFFFAOYSA-N 258.299 0.776 0 40 CCAB CCCNC(=O)C[C@H]1N[C@H]2CCCC[C@@H]2NC1=O 95117682 YUFNKAVMIWFHIX-GARJFASQSA-N 253.346 0.302 0 40 CCAB O=C([C@H]1CCCO1)N1CCc2ccc(=O)[nH]c2CC1 96067724 VZTOWBMDMSCAER-GFCCVEGCSA-N 262.309 0.481 0 40 CCAB NC(=O)CN1Cc2ccccc2C2(CCNCC2)C1 96268920 KDGSKGSKNAJDDQ-UHFFFAOYSA-N 259.353 0.609 0 40 CCAB CC(=O)N1CCN[C@H](C(=O)N2CCCCCC2)C1 257250978 JOUVCZHKTYJQSV-LBPRGKRZSA-N 253.346 0.209 0 40 CCAB O=C(Nc1ccon1)c1cc(N2CCOCC2)ncn1 252500810 TVSHNEDWFRUHBQ-UHFFFAOYSA-N 275.268 0.554 0 40 CCAB CN(C)CC(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257228257 FTDCKCZKGGDWTD-CHWSQXEVSA-N 264.325 0.199 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)CN2CCCCCC2)C1 257294595 QUVJNWTYNFDBEV-OAHLLOKOSA-N 283.416 0.387 0 40 CCAB O=C(Cc1cccs1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257296957 RFEPHZSLXDNYFT-CHWSQXEVSA-N 280.393 0.958 0 40 CCAB CN1C(=O)CC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O 263583127 ZMPVAZAJLGZKRN-NEPJUHHUSA-N 290.319 0.419 0 40 CCAB CN1N=C(C(=O)N2CCC[C@H](CCC(=O)O)C2)CCC1=O 43584367 WILPGOCWDIVALL-SNVBAGLBSA-N 295.339 0.698 0 40 CCAB C[C@H]1C[C@H](C)CN(Cc2nc(N)nc(N(C)C)n2)C1 14245113 XCUJQKCZUHQRMB-UWVGGRQHSA-N 264.377 0.998 0 40 CCAB COCc1cn([C@H]2CCN(C(=O)[C@@H]3CCCO3)C2)nn1 1565521829 BJTQYWRKQREWPR-RYUDHWBXSA-N 280.328 0.377 0 40 CCAB CN(C)[C@H](CNC(=O)[C@H]1CNC(=O)N1)c1ccc(F)cc1 89312188 MISBKXAVMCNXAV-VXGBXAGGSA-N 294.330 0.226 0 40 CCAB C[C@@](O)(CNC(=O)c1cc(F)cc(F)c1)C(=O)O 90275201 BOUGBQPJAZNMAP-LLVKDONJSA-N 259.208 0.530 0 40 CCAB Cc1cc(N2CCN(C)CC2)nc(SCC(=O)O)n1 3076984 IILVMKCMDRALFG-UHFFFAOYSA-N 282.369 0.714 0 40 CCAB O=C(NC1CCCCC1)N1CCN(CCO)CC1 19597521 JLEYVZDHKPIJLC-UHFFFAOYSA-N 255.362 0.639 0 40 CCAB COc1ccc(C(=O)CN2CCNCC2)cc1OC 19673223 GDLVIQPIAFYSAT-UHFFFAOYSA-N 264.325 0.792 0 40 CCAB CCNC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 19946196 XSMCZUIYNLDVLP-UHFFFAOYSA-N 270.354 0.897 0 40 CCAB CN(C)c1nccc(CNC(=O)COc2ncccn2)n1 207980672 DXBIJWYZERNRLF-UHFFFAOYSA-N 288.311 0.028 0 40 CCAB COCC(=O)NC[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 8925209 BXMKIDAXPLXKHQ-LLVKDONJSA-N 292.335 0.811 0 40 CCAB COCCNC(=O)COc1ccc(Cl)cc1C(N)=O 8132376 OWMWMMRLLCTUJU-UHFFFAOYSA-N 286.715 0.580 0 40 CCAB Cc1nnc(N2CC(NC(=O)[C@H]3CCCCO3)C2)s1 1888834381 XPHGUVOVDLQERR-SNVBAGLBSA-N 282.369 0.720 0 40 CCAB COC(=O)C(C)(C)NC(=O)c1cccc(S(C)(=O)=O)c1 23152342 MQCFLZQOEIIOPJ-UHFFFAOYSA-N 299.348 0.772 0 40 CCAB O=C(O)C[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2 263107292 ABUPYMRLKIBKBI-GWOFURMSSA-N 269.297 0.256 0 40 CCAB CC(C)NC(=O)[C@@H]1C[C@@H]2CN(C(=O)C3CC(O)C3)C[C@@H]2C1 1565553758 DSUIFVKRPLHCRV-UZIQGHLQSA-N 294.395 0.767 0 40 CCAB COC1(CC(=O)N2CC[C@@H]3NC(=O)CC[C@@H]32)CCC1 1565550823 GJKJKBFOYKLKKP-QWRGUYRKSA-N 266.341 0.825 0 40 CCAB CCN1C[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@@H]2C1=O 1565556246 ZUINRAIQSMVCBW-YPMHNXCESA-N 275.352 0.884 0 40 CCAB Nc1nnnn1Cc1nnc(S)n1-c1ccccc1 6659390 HFAKQAAORKSCSI-UHFFFAOYSA-N 274.313 0.173 0 40 CCAB Cc1ccc(=O)n(CC2CN(C(=O)[C@H]3CCCCO3)C2)n1 1775966181 TWJAWQIJZUUCEU-CYBMUJFWSA-N 291.351 0.579 0 40 CCAB O=C1C[C@@H](N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)[C@@H]2CO[C@@H]1O2 100295637 WPWKPJTVPOJIJC-DDLOMOCMSA-N 277.276 0.021 0 40 CCAB C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1ccccn1 40527980 INLGZXAURJYRBQ-SECBINFHSA-N 266.326 0.855 0 40 CCAB CN1CC[C@H](C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)C1 75603853 ZEABNPCPMFQIIB-UONOGXRCSA-N 297.443 0.489 0 40 CCAB COc1cccc(CCC(=O)N2CCNC(=O)C2)c1OC 8133572 NFVBSVAYHXNDDA-UHFFFAOYSA-N 292.335 0.595 0 40 CCAB CCOC(=O)[C@@H](NC(=O)Cc1ccccc1)C(=O)O 1600602 HTJXPKLOSPOOJY-NSHDSACASA-N 265.265 0.362 0 40 CCAB N[C@H](CS[C@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)O 3129457 YUSIKYGFPXZCTH-ZJUUUORDSA-N 294.332 0.464 0 40 CCAB CN(CC(N)=O)C(=O)c1cc(Cl)c2c(c1)OCCO2 60564928 WEXWVVKPILKVNH-UHFFFAOYSA-N 284.699 0.669 0 40 CCAB Cc1cnc(NC(=O)c2ccc(=O)n(C)n2)s1 7780334 RRAUNZWHFPYWGW-UHFFFAOYSA-N 250.283 0.798 0 40 CCAB Cc1cc(NC(=O)[C@H](C)NCCn2cccn2)no1 69928954 FBGGKQFLFYHMQC-JTQLQIEISA-N 263.301 0.796 0 40 CCAB COCCNC(=O)c1ccc(F)cc1-n1cnnn1 12390028 DTBFUIPFGCRVMJ-UHFFFAOYSA-N 265.248 0.178 0 40 CCAB O=S(=O)(NC[C@]1(O)CCOC1)c1ccccc1Cl 178984468 IZZXMQPQLJVNHS-LLVKDONJSA-N 291.756 0.770 0 40 CCAB Cc1n[nH]c([C@H]2CN(CCOC[C@@H]3CCCO3)CCO2)n1 76048309 OQKRNQVTZXWMNO-QWHCGFSZSA-N 296.371 0.682 0 40 CCAB O=C(O)c1cnc2[nH]c(COc3ccccc3)nn2c1=O 100010417 KFDOTNPHFDACDW-UHFFFAOYSA-N 286.247 0.695 0 40 CCAB NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)C2CC2)CC1 24595523 MMKSVEIZSKBASG-CQSZACIVSA-N 287.363 0.767 0 40 CCAB CN(C)[C@@H](CNC(=O)c1ccn(C)c(=O)c1)C1CC1 55719628 ZMYRYIDCMMXNEM-LBPRGKRZSA-N 263.341 0.455 0 40 CCAB CS(=O)(=O)N1C[C@H]2C[C@]2(NC(=O)c2ccoc2)C1 107253970 KXYJWVXNDWXJHK-KOLCDFICSA-N 270.310 0.043 0 40 CCAB CCC[C@@H]1NC(=O)N(CN2CCCC[C@@H]2C(N)=O)C1=O 35343744 YVKRSIAQJKTXQT-VHSXEESVSA-N 282.344 0.004 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)[C@@H]2C[C@@H]2C)[C@@H]2CCO[C@H]12 108527441 WWSAOJCFNIZPEK-OGBGREFGSA-N 252.314 0.004 0 40 CCAB COC(=O)[C@H](C)OC(=O)[C@@H]1COc2ccccc2O1 57987550 GOPQHYBPVBOOJB-KWQFWETISA-N 266.249 0.931 0 40 CCAB CC(C)CC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29207673 BHHGLYMQBJQWFB-JTQLQIEISA-N 262.375 0.573 0 40 CCAB COc1ccc(/C=C/C(=O)N2CCNC(=O)C2)c(OC)c1 3422962 UXSGOBFVGPXNDM-GQCTYLIASA-N 290.319 0.675 0 40 CCAB CC(=O)NCC(=O)NCC(=O)N(C)C1CCCCCC1 49308043 PIAQMEVLVOHDIH-UHFFFAOYSA-N 283.372 0.420 0 40 CCAB O=C(O)Cn1c(=O)ccn(Cc2ccccc2)c1=O 4218244 PQBLANAHRBTMJR-UHFFFAOYSA-N 260.249 0.143 0 40 CCAB Cc1cnn(C[C@@H](C)NCC(=O)N2CCO[C@@H](C)C2)c1 69779144 KSQNKKPTZYCAMQ-OLZOCXBDSA-N 280.372 0.417 0 40 CCAB CN(C)C[C@H]1CN(c2ncnc3[nH]ccc23)CCO1 69774159 USHHHIDQZBJPEI-JTQLQIEISA-N 261.329 0.725 0 40 CCAB CC(=O)N[C@@H](CC(=O)NS(C)(=O)=O)c1ccccc1 65429561 QAFHXDOXMNUKFW-NSHDSACASA-N 284.337 0.330 0 40 CCAB C[C@H](CNC(=O)Nc1cn[nH]c1)N1CCOCC1 65417874 VXEIUGQZJXVESD-SECBINFHSA-N 253.306 0.252 0 40 CCAB COCCNC(=O)CCC(=O)NC1CCCCC1 4614225 DNIOKQRBAXPENV-UHFFFAOYSA-N 256.346 0.978 0 40 CCAB Cn1cc(CC(=O)N2CCC[C@@H](n3cncn3)C2)cn1 72235055 QFMOHMXCUAVGGB-GFCCVEGCSA-N 274.328 0.418 0 40 CCAB Cn1cc([C@@H]2CCCN2C[C@H](O)Cn2cccn2)cn1 71799287 YRYQSOCCFHXMKG-KBPBESRZSA-N 275.356 0.815 0 40 CCAB CC(C)N(C)S(=O)(=O)NCCCn1ccnc1 71850367 UYPIJGGYPWWGNH-UHFFFAOYSA-N 260.363 0.448 0 40 CCAB CN1C[C@H](NC(=O)c2cc(-c3ccco3)on2)CC1=O 72063092 VDVYDRCDEIMHEU-MRVPVSSYSA-N 275.264 0.895 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccc(F)c(F)c1)OC 9981785 PMTWFZQGRKCRBD-UHFFFAOYSA-N 288.250 0.638 0 40 CCAB CCN1CCO[C@H](C(=O)NC[C@H](O)Cc2ccccc2)C1 89977367 KGUQCTLBHSQZTB-CABCVRRESA-N 292.379 0.427 0 40 CCAB O=C(NC[C@H]1CCCS1)N[C@H]1CCCCNC1=O 176915729 UMUXREYABWOIBN-ZJUUUORDSA-N 271.386 0.850 0 40 CCAB O=C(NCCN1CCOCC1)[C@H]1C[C@@H]2CC[C@H]1C2 36145421 QAQUNHWXVGVPDJ-AGIUHOORSA-N 252.358 0.871 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CO 218421996 MCLNCOFIIYRDIX-VWYCJHECSA-N 275.757 0.540 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2cnc(C(=O)O)cn2)C1 72344047 NIFWJZLBZBQVHO-JTQLQIEISA-N 263.297 0.976 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)CN 218084300 YCKXHOVRZDNTML-AGIUHOORSA-N 284.381 0.252 0 40 CCAB Cc1ccccc1N1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21 217412870 CDZUEGZSSWYEKI-MWLCHTKSSA-N 266.322 0.690 0 40 CCAB Cn1cnnc1[C@H]1CCCN(c2ncnc3c2cnn3C)C1 42098430 HZYFACGRCYKIMN-JTQLQIEISA-N 298.354 0.876 0 40 CCAB O=C(Cn1c(=O)oc2ccccc21)N1CC(n2ccnn2)C1 225691267 PHMZCQYGTYNSEA-UHFFFAOYSA-N 299.290 0.270 0 40 CCAB C[C@H]1CN(C(=O)c2ccc(=O)n(C)c2)C[C@@H](C)O1 40539309 OTGMSPKTWFVFEK-AOOOYVTPSA-N 250.298 0.635 0 40 CCAB N[C@@H]1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1 96516716 FFZTVNNKYNIVSB-ZCFIWIBFSA-N 262.235 0.716 0 40 CCAB Cn1nccc1C(=O)NCC(=O)N1CCCCCC1 96192322 QKLKDBWJVWLDCW-UHFFFAOYSA-N 264.329 0.553 0 40 CCAB O=C1NC(=O)C(=C2CCN(Cc3ccccc3)CC2)C(=O)N1 95098269 XLNUIBJVYFNTAQ-UHFFFAOYSA-N 299.330 0.945 0 40 CCAB CC(=O)N1CC[C@@H]2[C@@H]1CCCCCN2CC(N)=O 257212861 CFGGCINXXYESKP-NEPJUHHUSA-N 253.346 0.337 0 40 CCAB CC(C)Cc1cc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n(C)n1 257320040 VVBYQSZNYOMWAE-ZIAGYGMSSA-N 294.399 0.366 0 40 CCAB Cc1ccn(CCC(=O)N2CCOC[C@@H]2c2ccn[nH]2)n1 257214719 CNEOUGNGWMAPKV-CYBMUJFWSA-N 289.339 0.905 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)CCc2cccnc2)CCO1 257297668 RIJISZAUGKLQOM-CQSZACIVSA-N 277.324 0.117 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(Cc2cncnc2)CCO1 257223503 DXQCOWWZKURBAK-CYBMUJFWSA-N 264.329 0.156 0 40 CCAB CC(C)Oc1cccc(C(=O)N2CCOC[C@H]2C(=O)O)n1 262732114 DIUYTLXIQOYTFZ-NSHDSACASA-N 294.307 0.794 0 40 CCAB O=C(O)c1cccc(CCNS(=O)(=O)N2CCCC2)n1 542861135 KHRGPCZKPGLFCQ-UHFFFAOYSA-N 299.352 0.253 0 40 CCAB CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3ccccc3)C[C@H]12 585108931 FSVMFRCIWDIZHC-NWDGAFQWSA-N 287.319 0.602 0 40 CCAB CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1cnc[nH]1 585275226 ATRTZUUHSMUTME-RYUDHWBXSA-N 294.355 0.556 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(CC2(O)CCOCC2)C1 585262864 BCSFKHJMWVAKGZ-ZDUSSCGKSA-N 270.373 0.376 0 40 CCAB CC(C)n1cc(N)c(C(=O)NCCN2CCOCC2)n1 685936683 QAGNBOMXYHTEKO-UHFFFAOYSA-N 281.360 0.108 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)c1cc[nH]n1 48779718 DAXRUZUCNTXBFM-UHFFFAOYSA-N 269.268 0.315 0 40 CCAB CC[C@@](C)(CO)Nc1ncnc2c1cnn2CC(=O)OC 75105775 MUIWWCJWXPXLJU-ZDUSSCGKSA-N 293.327 0.572 0 40 CCAB Cc1cc(CC(=O)N2CCCC[C@H]2C(=O)O)no1 82245551 VRFBQMHAGWZNCU-JTQLQIEISA-N 252.270 0.991 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(Cc3nccn3C)C2)C1=O 84597427 GSTNRFYNGASTNJ-CQSZACIVSA-N 291.355 0.325 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CCOc1ccccc1F 88375149 OVZZBPNPJFNQRW-NSHDSACASA-N 297.282 0.907 0 40 CCAB Cc1nc([C@@H]2CCCN2CCN2C(=O)CNC2=O)no1 75573154 ITPRJDJZQHJSOH-VIFPVBQESA-N 279.300 0.067 0 40 CCAB Cc1ccc(OCC(=O)N2CCOC[C@H]2C(=O)O)cc1 88373650 HUACYBMSIIQYKL-LBPRGKRZSA-N 279.292 0.686 0 40 CCAB O=C1CC[C@@H](Nc2cnc3ccccc3n2)C(=O)N1 90017893 JMQYJDHWEYMDTP-SNVBAGLBSA-N 256.265 0.847 0 40 CCAB O=C(c1ccncc1F)N1CC(Cn2cncn2)C1 952965202 ULFSZNAVYAINGC-UHFFFAOYSA-N 261.260 0.584 0 40 CCAB CO[C@@H]1[C@H]([C@H](O)CO)O[C@H]2OC3(CCCCC3)O[C@@H]21 107441652 GWIJXRQWFMLKAN-ROHXPCBUSA-N 274.313 0.155 0 40 CCAB O=C1NC(=O)C(C[C@@H]2CCCN3CCCC[C@@H]23)C(=O)N1 5456191 BWZHSNHPRZBXPZ-ONGXEEELSA-N 279.340 0.623 0 40 CCAB O=c1nc(N2CCN(c3ccccc3F)CC2)cn[nH]1 11903683 TYSVPXDBFGUKIM-UHFFFAOYSA-N 275.287 0.631 0 40 CCAB C[C@@H]([C@@H](C)NCc1cncn1C)N1CCOCC1 105500320 TZVCTZRHOJSOLQ-NEPJUHHUSA-N 252.362 0.619 0 40 CCAB CC(C)CCNC(=O)CN1CCC(C(N)=O)CC1 9066907 HXXSWZPHXCAMGG-UHFFFAOYSA-N 255.362 0.346 0 40 CCAB CCOc1ccc(S(=O)(=O)NC[C@H](C)O)cc1 32111116 ROSNJWXSRCBNAU-VIFPVBQESA-N 259.327 0.744 0 40 CCAB CN(C)c1ncccc1CNC(=O)c1nccnc1N 32689379 XPEZBVLIIDKMFD-UHFFFAOYSA-N 272.312 0.450 0 40 CCAB O=C(NCC1(OCCO)CCSCC1)[C@H]1CCOC1 888107077 YAUGIMZPOHVODB-NSHDSACASA-N 289.397 0.414 0 40 CCAB CN1CCN(CCOc2ccccc2C(=O)O)CC1=O 84205296 YVWBDXIQYLXRPP-UHFFFAOYSA-N 278.308 0.538 0 40 CCAB O=C(C1CC1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 1065949536 MWLNCWCXIXIJGW-TXEJJXNPSA-N 258.325 0.781 0 40 CCAB CCNC(=O)CN1CC[C@@H](Oc2ncc(OC)cn2)C1 2087045674 KNCOYCSHNPPTHD-SNVBAGLBSA-N 280.328 0.074 0 40 CCAB CN1CCOCC2(CCN(C(=O)C3CC(O)C3)CC2)C1 1565542351 QOAOEKJMDFHXAI-UHFFFAOYSA-N 282.384 0.328 0 40 CCAB Cc1cc(N2CCN(c3cc(O)nc(O)n3)CC2)ncn1 1565519548 SRYBJBIDTAADNV-UHFFFAOYSA-N 288.311 0.313 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)c1ccccn1 2055731749 RCZKDFONAJXUAM-VIFPVBQESA-N 273.292 0.849 0 40 CCAB CCOC[C@@H]1CN(C(=O)c2cc[nH]n2)Cc2cn(C)nc21 2055751057 CJPWIIWEHAWYSE-NSHDSACASA-N 289.339 0.919 0 40 CCAB O=C1NC[C@@H]2CN(C(=O)c3cccc(Cl)n3)C[C@H]12 2055781614 UFPGAKXJJZBPHL-SFYZADRCSA-N 265.700 0.553 0 40 CCAB O=C(c1cccnc1Cl)N1CCN(CCO)CC1 20031147 BNACZUSUOTVJQJ-UHFFFAOYSA-N 269.732 0.485 0 40 CCAB O=C1CC[C@@H]2C(=O)N(CC(=O)N3CCCCC3)C(=O)[C@@H]2C1 100113106 YQAWLSICKQKWLR-NWDGAFQWSA-N 292.335 0.353 0 40 CCAB CN1CCN(c2ccc(NC(=O)CCN)cn2)CC1 31962737 JPQZLQYUBOETOB-UHFFFAOYSA-N 263.345 0.121 0 40 CCAB CCCn1nnnc1CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 101355949 FTQPNRCLLBZCPP-AOOOYVTPSA-N 275.312 0.534 0 40 CCAB CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C)O1 125970 GWPFJCARNYWGJA-UHFFFAOYSA-N 250.279 0.652 0 40 CCAB CC(=O)N(C)CC(=O)NCc1ccnc(N2CCCC2)c1 46195713 OTAUAQPWSPTUGE-UHFFFAOYSA-N 290.367 0.776 0 40 CCAB CNC(=O)NCC1CCC(CNC(=O)NC)CC1 1578794 KVVRJFPRHMHPMK-UHFFFAOYSA-N 256.350 0.651 0 40 CCAB CN1CCO[C@H](C(=O)Nc2ccc3[nH]ncc3c2)C1 81245299 ZKKODCPMSUFCQG-LBPRGKRZSA-N 260.297 0.832 0 40 CCAB O=C(CNCCO)NC12CC3CC(CC(C3)C1)C2 2638227 ZANZTZNENJGXKM-UHFFFAOYSA-N 252.358 0.653 0 40 CCAB Cc1nnc(NC(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)s1 100525668 NQNCLYCHYSUUSL-XAMCCFCMSA-N 281.293 0.439 0 40 CCAB CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCO2 37406413 UBQLULWDVRQVNL-UHFFFAOYSA-N 271.294 0.327 0 40 CCAB CCN(CC)C(=O)Cn1nnc(-c2ccc(N)cc2)n1 873682 JFIGFZCGKRODJX-UHFFFAOYSA-N 274.328 0.791 0 40 CCAB O[C@H]1CN(Cc2ccsc2)C[C@@H]1N1CCOCC1 23375002 ZHQNSOHVTSQVHO-STQMWFEESA-N 268.382 0.625 0 40 CCAB c1cc(CN2CCN(c3ccc4nnnn4n3)CC2)ccn1 12549278 JTJJZIRCHIOACT-UHFFFAOYSA-N 296.338 0.237 0 40 CCAB COc1ccc(CN2C(=O)[C@H]3NN=C[C@@H]3C2=O)cc1 100569148 UHHYKWJGQOZHDE-QWRGUYRKSA-N 259.265 0.138 0 40 CCAB COCCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1 21949749 AHKXWXOXTPSYOR-UHFFFAOYSA-N 277.273 0.449 0 40 CCAB O=C(O)Cc1c[nH]c(=O)n(Cc2ccccc2)c1=O 20156413 KEOKPUZUWGWWGO-UHFFFAOYSA-N 260.249 0.212 0 40 CCAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C1=O 100855470 DLYSCDMDBZFZGA-YJFSRANCSA-N 251.282 0.882 0 40 CCAB CSC[C@H]1CCN(CCCNS(C)(=O)=O)C1 72292493 NNTVLQFLJDHCHB-JTQLQIEISA-N 266.432 0.611 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)Nc1cccc(C(=O)NC)c1 57405962 ODROLRMTQXRVBS-SECBINFHSA-N 292.339 0.692 0 40 CCAB O=C(Nc1ccc(-n2cncn2)nc1)N1CCC[C@@H]1CO 58162612 CXVRUTDLPSDLHH-LLVKDONJSA-N 288.311 0.651 0 40 CCAB CCc1nn(C)cc1NC(=O)N[C@H](C)CN1CCOCC1 91199494 FNEIAOTWNMRGCT-LLVKDONJSA-N 295.387 0.825 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)[C@@H](C)n1cncn1 48433518 QEANLADFJBMJDA-MNOVXSKESA-N 252.318 0.724 0 40 CCAB C[C@H](CC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)C1CC1 63702693 SSWGXSBHMWDGIJ-PWSUYJOCSA-N 288.413 0.963 0 40 CCAB Cc1ccc(C(=O)NCCCNc2ncccn2)c(=O)[nH]1 65474028 KACPZHCMNYGPCD-UHFFFAOYSA-N 287.323 0.705 0 40 CCAB C[C@H](CCNC(=O)Cn1cnnn1)c1ccccc1 69811060 UKAFQQHTRRUDHZ-LLVKDONJSA-N 259.313 0.983 0 40 CCAB O=C(O)[C@H]1CCCCN1C(=O)c1ccc(=O)[nH]c1 19439425 AZIAKBGUAOYQSS-SECBINFHSA-N 250.254 0.454 0 40 CCAB Oc1cccc(CN2CCN(CCn3cncn3)CC2)c1 84374509 SYIAMBDSHWKKED-UHFFFAOYSA-N 287.367 0.802 0 40 CCAB COc1ncccc1Cn1cc(Cl)c(=O)[nH]c1=O 94938073 FMAPBESDPSAVEN-UHFFFAOYSA-N 267.672 0.642 0 40 CCAB CC[C@](C)(NCC(=O)NC(=O)NC)c1nccs1 72684393 ARUDRDZEAIFFFO-NSHDSACASA-N 270.358 0.814 0 40 CCAB CN(CCNC(=O)N1CCN(C2CC2)CC1)C1CC1 95395836 XQMSJMAAVBCXQW-UHFFFAOYSA-N 266.389 0.570 0 40 CCAB COC[C@@](C)(O)CNc1ccc(-n2ccc(C)n2)nn1 95399235 JVOAQKKJOXWYKN-ZDUSSCGKSA-N 277.328 0.780 0 40 CCAB O=C1NC[C@@H](C(=O)N[C@H](c2ccccc2)C2CC2)N1 89825966 VZZIUWFMEGKZHO-NWDGAFQWSA-N 259.309 0.935 0 40 CCAB NC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 35352112 DZAXZQCUEHTCSY-UHFFFAOYSA-N 296.758 0.975 0 40 CCAB CC(=O)NCC[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 72368503 GFFFAGSEUSFUAL-GFCCVEGCSA-N 278.356 0.799 0 40 CCAB CCOC(=O)Cn1nc(C)c([C@@H]2COCCN2)c1C 217457360 MDWKYEYFQUAHCU-NSHDSACASA-N 267.329 0.724 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)CO 218475678 VEZNRSUETMFNOP-RWMBFGLXSA-N 287.356 0.664 0 40 CCAB Cc1c(CC2C(=O)OC(C)(C)OC2=O)cnn1C 72334150 GJOHMLYNDIDBNH-UHFFFAOYSA-N 252.270 0.723 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C[C@@H](C)O1 34926422 MCCIXOYTXXAQIM-QCLAVDOMSA-N 255.314 0.979 0 40 CCAB CC(C)Oc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1 42646626 ZZIXBMOULFUGHI-SNVBAGLBSA-N 280.324 0.909 0 40 CCAB COCCCNC(=O)C(=O)Nc1ccc(OC)nc1 40287325 BACIZZZMKUYYBC-UHFFFAOYSA-N 267.285 0.181 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@H]2C)cn1 195580332 LDEVMYCEDGRDBU-XCBNKYQSSA-N 254.311 0.851 0 40 CCAB CCCCCC[C@@H](C)NC(=O)CCC(=O)NCC(N)=O 199420559 PBOSAIOVDMVGPU-LLVKDONJSA-N 285.388 0.843 0 40 CCAB CNC(=O)CSCC(=O)N(C)Cc1ccco1 225643383 BDKQMWHJDNQDTC-UHFFFAOYSA-N 256.327 0.717 0 40 CCAB CNC(=O)[C@@H]1COC[C@H]2CN(C(=O)N3CCCC3)C[C@@H]12 96038606 QUABYTGTOOEAOB-IJLUTSLNSA-N 281.356 0.143 0 40 CCAB CCN1CCn2c(nn(Cc3ccc(F)cc3)c2=O)C1=O 98213013 UUAGBXDJUCDTMU-UHFFFAOYSA-N 290.298 0.708 0 40 CCAB CCOC(=O)[C@]1(CN)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O 242547705 KTEVUIMHNZVWHN-OUCADQQQSA-N 297.376 0.705 0 40 CCAB CN(CCO)Cc1cnn(-c2ccccc2C(=O)O)c1 257247377 IYTPKTHLCYEHHT-UHFFFAOYSA-N 275.308 0.995 0 40 CCAB COCc1c(C(=O)N[C@@H]2CCC[C@@H](OC)[C@@H]2O)noc1C 257309253 UAFVKHQPHFUWCX-NQBHXWOUSA-N 298.339 0.788 0 40 CCAB COc1cccc(CN2CC[C@H](CN)S2(=O)=O)c1 260769327 LNUCLJJBPUWVAJ-GFCCVEGCSA-N 270.354 0.558 0 40 CCAB Cn1cc(C(=O)N2CC[C@@]3(CCCO3)C(=O)C2)cn1 585288951 LOGRGTGNHYENEV-ZDUSSCGKSA-N 263.297 0.384 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NC[C@@]1(O)CCSC1 96446894 DLEAZCKCGRGLAQ-ZDUSSCGKSA-N 283.397 0.564 0 40 CCAB CSC[C@@](C)(O)CNC(=O)NC1CCOCC1 172556493 YJIRZMMAPSQBEI-NSHDSACASA-N 262.375 0.579 0 40 CCAB C[C@]1(O)CCC[C@]2(C)CC[C@H](C(O)(CO)CO)[C@H](O)[C@H]12 1534690765 GSNWIKQKRPREMV-YHQUGGNUSA-N 288.384 0.030 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)c1cc2ccccc2n1C 1548448186 TXIYYDPYCHQORM-SMDDNHRTSA-N 273.336 0.895 0 40 CCAB CCSc1ccnc2c1c(=O)n(C)c(=O)n2C 10216968 OIWMDGITLKFSKN-UHFFFAOYSA-N 251.311 0.744 0 40 CCAB CC[C@H](C)n1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 13814965 DIHYVAKROGHQPC-ZETCQYMHSA-N 275.312 0.955 0 40 CCAB C[C@@H]1CC(=O)n2c(s/c(=C/c3ccco3)c2=O)=N1 16608425 VPMONGDCSUTARI-TUOMEMKJSA-N 262.290 0.384 0 40 CCAB Cn1cccc(C(=O)N2CCn3nc4c(c3C2)CCC4)c1=O 245130902 VDRDBHMQSGBALE-UHFFFAOYSA-N 298.346 0.727 0 40 CCAB CN(C)c1ncccc1CNC(=O)c1ccc[nH]c1=O 32689225 ACYYKCVPINZECM-UHFFFAOYSA-N 272.308 0.766 0 40 CCAB Cc1ccc(CC(=O)N[C@@H]2CCC(=O)NC2=O)cc1C 89753922 BDLREYWZSZVQPG-GFCCVEGCSA-N 274.320 0.767 0 40 CCAB CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)c1cc[nH]n1)C2 1565550173 SKHDMBQNLKYLHN-BXUZGUMPSA-N 292.339 0.119 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]21 1565547573 LNFHZSWTDCVDRZ-MEBFFEOJSA-N 280.368 0.199 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)c3csnn3)CC[C@@H]2C1 1565550542 DJWXMLVZFFYCHC-ZYHUDNBSSA-N 296.396 0.721 0 40 CCAB CC(C)C(=O)Nc1ccc(SCC(N)=O)nn1 13702066 CMNWSJFPMMGMEI-UHFFFAOYSA-N 254.315 0.649 0 40 CCAB O=S(=O)(N[C@H]1CCCN(CCn2cccn2)C1)C1CC1 2086884400 MHYNXZZASWPKTE-LBPRGKRZSA-N 298.412 0.429 0 40 CCAB CN(C)c1ccnc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1 780524876 VUGMXOBLQFGCMJ-SNVBAGLBSA-N 299.400 0.061 0 40 CCAB CCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(CC(C)C)C(=O)[C@H]13)O2 488895 QERANWHZFLNWOH-OXJKWZBOSA-N 279.336 0.988 0 40 CCAB biogenic Cc1noc(CN2Cc3ccccc3C[C@H]2C(N)=O)n1 40049384 XHJGJUVFSAKEBH-LBPRGKRZSA-N 272.308 0.790 0 40 CCAB O=C(O)[C@@H](O)[C@@H](O)C(=O)Nc1ccc(Cl)cc1 164343 JLBJYGCSAOHRPK-SFYZADRCSA-N 259.645 0.085 0 40 CCAB COC(=O)C(OC(=O)c1ccc(OC)cc1)C(=O)OC 382863 CQDBEKLEHYILHV-UHFFFAOYSA-N 282.248 0.567 0 40 CCAB Cc1cc(CN2CCN(S(=O)(=O)C(C)C)CC2)no1 1848715288 AIEAUBWENMFDAA-UHFFFAOYSA-N 287.385 0.839 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCCCC(=O)O 11892053 QUMIWWITFZMBMC-UHFFFAOYSA-N 262.287 0.435 0 40 CCAB CC(C)[C@@H](Sc1nnc(N)s1)C(=O)NC(N)=O 21230113 FRDDNTWPPXPQHN-SCSAIBSYSA-N 275.359 0.432 0 40 CCAB CCOC(=O)[C@@]12CCC[C@](C(=O)OCC)(CN(C)C1)C2=O 1670774 BGNIDLVJKNWEAV-GJZGRUSLSA-N 297.351 0.784 0 40 CCAB COC(OC)[C@@]1(c2ccc(Cl)cc2)NC(=O)NC1=O 2044121 UFEUGZKSEVUESA-LBPRGKRZSA-N 284.699 0.994 0 40 CCAB CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O 2390961 OGGRSJFVXREKOR-CIUDSAMLSA-N 262.375 0.682 0 40 CCAB endogenous,in-vitro Cc1ccc(S(=O)(=O)NC(=O)Nn2cnnc2)cc1 3173833 AODQBGRMRCMFNZ-UHFFFAOYSA-N 281.297 0.229 0 40 CCAB COC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C(C)C)C(=O)[C@H]13)O2 4064037 JRWQJZGOGNTXGY-ORXSELOVSA-N 251.282 0.350 0 40 CCAB biogenic CONC(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1 32848439 OOSOYDRKZRLKPF-UHFFFAOYSA-N 286.353 0.845 0 40 CCAB CCCCn1c(N)c(N(CC)C(=O)C2CC2)c(=O)[nH]c1=O 7778349 FUFYUSYSNHLZSB-UHFFFAOYSA-N 294.355 0.682 0 40 CCAB CSCC(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1 76045015 QLFNSRZVLBBOPZ-MRVPVSSYSA-N 256.331 0.376 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCc2ccccc2F)C1 37487547 AYVCWTDSIFDZAY-QWRGUYRKSA-N 259.302 0.073 0 40 CCAB CCCCC[C@@H](C)NC(=O)C[C@@H]1NC(=O)NC1=O 42852470 SGTKEHRGOILAOC-BDAKNGLRSA-N 255.318 0.670 0 40 CCAB O=C(COC(=O)c1ccccc1O)NC[C@@H]1CCCO1 3234279 HCMKRNLGTCXCFL-JTQLQIEISA-N 279.292 0.844 0 40 CCAB CC(=O)N[C@@H]1CCCN([C@H](C)C(=O)Nc2cc(C)no2)C1 108182421 BTGGKKUTPPMOFZ-ZYHUDNBSSA-N 294.355 0.911 0 40 CCAB CC(C)[C@H](C)NS(=O)(=O)c1cc(C(N)=O)n(C)c1 23057975 JZIHGZCBYXCSIG-QMMMGPOBSA-N 273.358 0.447 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N2CCC(C(N)=O)CC2)C1 28082960 GNCJZMXWJWPRBK-JTQLQIEISA-N 289.401 0.160 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC1CC1 28979179 SQIZYUHHBVXHSU-UHFFFAOYSA-N 273.292 0.216 0 40 CCAB COCCN1CCCN(C(=O)c2cnn(C)c2C)CC1 48427724 RWKZYZOXFATAIT-UHFFFAOYSA-N 280.372 0.523 0 40 CCAB O=C(Cc1cccc(F)c1)NCC(=O)Nc1cn[nH]c1 48703733 CJNHBYMFGRQEFW-UHFFFAOYSA-N 276.271 0.846 0 40 CCAB COc1ccnc(N2CCO[C@@H](Cn3cccn3)C2)n1 69391903 CMJDDDAEPBLBFW-LLVKDONJSA-N 275.312 0.587 0 40 CCAB C[C@H](CNc1ccc(C(N)=O)nn1)Cn1cccn1 91452866 HTXUVILVIVHBFY-SECBINFHSA-N 260.301 0.520 0 40 CCAB CCOC(=O)N1CCN(C(=S)NC2CC2)CC1 13725688 ZSYSZFLDXSZKFU-UHFFFAOYSA-N 257.359 0.797 0 40 CCAB COc1cccc(CS(=O)(=O)CCS(C)(=O)=O)c1 65593796 ZEGYXORAGMSYCH-UHFFFAOYSA-N 292.378 0.655 0 40 CCAB O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 97062430 XOZMJXBINWEKHY-BDAKNGLRSA-N 262.331 0.170 0 40 CCAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCNCC1 19487652 UMELPSILMBTLEF-DUXPYHPUSA-N 260.293 0.860 0 40 CCAB COCCN(CCNC(=O)N1C[C@H](C)O[C@@H](C)C1)C1CC1 71796312 WOBYOLQLHIFABK-STQMWFEESA-N 299.415 0.916 0 40 CCAB CNC(=O)CCN(C)C(=O)[C@@H](C)NC(=O)OC(C)(C)C 71847545 UAGCQKSSUOBHHN-SECBINFHSA-N 287.360 0.494 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)NC3CC3)CCO2)n1 95964245 GNZJBKCIHPJGCV-SECBINFHSA-N 251.290 0.358 0 40 CCAB O=c1cc(CSC[C@@H](O)CO)nc2ccccn12 75094109 MJLRJTIUUXQJRR-JTQLQIEISA-N 266.322 0.281 0 40 CCAB O=C(Cn1cccn1)N1CC[C@H](Oc2ncc(F)cn2)C1 407947137 PMAPUVJVBGNBDS-NSHDSACASA-N 291.286 0.492 0 40 CCAB Cn1ccc(C(=O)N2CCC(CO)CC2)cc1=O 37896759 JCYLFIAOTOOSAY-UHFFFAOYSA-N 250.298 0.230 0 40 CCAB in-vitro COc1cc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)ncn1 182210454 OLYVIILWKHLODP-DTWKUNHWSA-N 264.285 0.544 0 40 CCAB COC(CNc1nc(N2CCCC2)c2n[nH]nc2n1)OC 70637494 HIYLYDUIKGBCJQ-UHFFFAOYSA-N 293.331 0.379 0 40 CCAB COCCNC(=O)[C@H](C)n1cc(Br)cn1 28224200 MNYAXAVJAMZPIL-ZETCQYMHSA-N 276.134 0.969 0 40 CCAB Cc1nccc(C2CN(S(=O)(=O)c3cn(C)cn3)C2)n1 72386247 YXVMTGHBKRIBOC-UHFFFAOYSA-N 293.352 0.307 0 40 CCAB C[C@H](C(=O)N1CCCS1(=O)=O)N(C)CC(F)(F)F 194573826 GDBOPJNXHNKTLE-SSDOTTSWSA-N 288.291 0.431 0 40 CCAB COc1cccc(CN2CC[C@@H](CN)S2(=O)=O)c1 222538710 LNUCLJJBPUWVAJ-LBPRGKRZSA-N 270.354 0.558 0 40 CCAB CCn1nccc1CN(C)C[C@]1(O)CCCN(C)C1 41123509 WEXQQRIHXBICQO-AWEZNQCLSA-N 266.389 0.792 0 40 CCAB O=CN1CCN(C(=O)C(F)(F)Br)CC1 85397094 XHCQZKOCTQGTGP-UHFFFAOYSA-N 271.061 0.275 0 40 CCAB COC1(CNC(=O)COC(C)=O)Cc2ccccc2C1 225720886 BKDUWJWTSMNNPS-UHFFFAOYSA-N 277.320 0.850 0 40 CCAB COCc1nn(Cc2nccn2C(C)C)c(=O)o1 332740353 YVSIMXOYAVLYFW-UHFFFAOYSA-N 252.274 0.808 0 40 CCAB O=C1CO[C@@]2(CNCCOC2)CN1c1ccccc1 96240234 FBCGCSBEUPPEGV-AWEZNQCLSA-N 262.309 0.408 0 40 CCAB Cc1cn2nncc2c(N2CCC[C@H](C(=O)O)C2)n1 96517119 MAHFGKFKPUHSNV-VIFPVBQESA-N 261.285 0.734 0 40 CCAB CC(C)N(C)Cc1nnc2n1CCN(C(=O)N(C)C)CC2 96058963 ZSQMRRIJMJFFCZ-UHFFFAOYSA-N 294.403 0.658 0 40 CCAB CN1C(=O)Cc2cc(NC(=O)c3cn(C)nn3)ccc21 96098397 ZSWMFUBUQAFXLH-UHFFFAOYSA-N 271.280 0.586 0 40 CCAB COCc1nn(Cc2cc(OC)ccn2)c(=O)o1 96494634 BORABQIVZPCIJE-UHFFFAOYSA-N 251.242 0.435 0 40 CCAB COCCn1nc2c(cc1=O)C[C@H](C(=O)O)CC2 96531406 LXRSHUSCBNXTGE-MRVPVSSYSA-N 252.270 0.079 0 40 CCAB CN(C)C(=O)N1C[C@@H]2OCCN(c3ncc(F)cn3)[C@@H]2C1 96248867 XSNDLKIOVBPBDV-MNOVXSKESA-N 295.318 0.187 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN1C(=O)c1ccc(F)cc1 257307647 SZQQPNIMBFBXLQ-GFCCVEGCSA-N 279.315 0.328 0 40 CCAB CCOc1ncccc1C(=O)N1C[C@@H](O)[C@H](N(C)C)C1 257207723 BIYIASYWSAMBLY-VXGBXAGGSA-N 279.340 0.227 0 40 CCAB CCc1cc(C)[nH]c(=NCc2nc(C(N)=O)co2)n1 585098840 HKGIHDUNFHOLRZ-UHFFFAOYSA-N 261.285 0.468 0 40 CCAB C[C@@H]1COCCN1C(=O)NCCc1cnn(C)c1 46993620 UGVBQPRLSINEBD-SNVBAGLBSA-N 252.318 0.393 0 40 CCAB CN(Cc1nc2c(cnn2C)c(=O)[nH]1)C[C@@H]1CCCCO1 52863909 JESCMVQWQKGKCE-JTQLQIEISA-N 291.355 0.658 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)c2ccc(-n3cnnn3)cc2)C1 62117813 OMROKGNEZCTMDA-JTQLQIEISA-N 287.279 0.209 0 40 CCAB O=C(Cc1ccc(F)cc1F)N[C@H]1CCS(=O)(=O)C1 87005387 JZJJYJVOKWJQNT-JTQLQIEISA-N 289.303 0.811 0 40 CCAB C[C@H](O)[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)O 1615671 OKCMTVDDJMFDHV-CPCISQLKSA-N 275.264 0.194 0 40 CCAB O=C(CSc1ncnc2ccccc12)NCCO 5604885 WVBSLTDRLQMOPU-UHFFFAOYSA-N 263.322 0.830 0 40 CCAB CCNC(=O)N[C@H](CSCSC)C(=O)OC 5807742 FQTGQTALIOVKSE-SSDOTTSWSA-N 266.388 0.901 0 40 CCAB O=C(NCc1ccccn1)c1cccc(-n2cnnn2)c1 12633903 PESDGODXWCWNCT-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB COC(=O)[C@@H](C)OC(=O)c1ccc(-n2cnnn2)cc1 12815746 LLBCJTWIXSVXJE-MRVPVSSYSA-N 276.252 0.381 0 40 CCAB CC(C)(C)OC(=O)[C@@H](O)[C@@H](O)C(=O)OC(C)(C)C 14720531 ITWOKJQQGHCDBL-OCAPTIKFSA-N 262.302 0.392 0 40 CCAB CNc1ncccc1CN1CCO[C@@](C)(C(=O)N(C)C)C1 19746900 HRAKZGPYTPEZIY-OAHLLOKOSA-N 292.383 0.802 0 40 CCAB NC(=O)[C@]1(F)CCN(c2cc(C3CC3)ncn2)C1 1888834160 VEICAYAFVHBVDK-LBPRGKRZSA-N 250.277 0.758 0 40 CCAB O=C([C@H]1CN(c2cnccn2)CCO1)N1CCCCC1 1888835131 XMOMKGDGGAXXKN-GFCCVEGCSA-N 276.340 0.694 0 40 CCAB O=C([C@H]1CN(Cc2cncs2)CCO1)N1CCCC1 1888849956 VZPBEIDSFDTJQM-GFCCVEGCSA-N 281.381 0.966 0 40 CCAB O=C(O)C[C@@H]1CCCCN1C(=O)[C@@H]1COCCO1 38026543 FKQYAZRWOWSSCV-UWVGGRQHSA-N 257.286 0.258 0 40 CCAB CN(C)C(=O)C1CCN([C@H]2CCCN(C)C2=O)CC1 95466127 BMKGPERSIIVWBJ-LBPRGKRZSA-N 267.373 0.407 0 40 CCAB CCC(CC)NC(=O)[C@H]1C[C@@]2(CNCCO2)CO1 2056225524 PJDRZOLJVWDKSU-DGCLKSJQSA-N 256.346 0.439 0 40 CCAB CNC(=O)C(=O)Nc1cc2c3c(c1)[C@H](C)C(=O)N3CCC2 9738142 ZXWFJGURLBDFKU-QMMMGPOBSA-N 287.319 0.767 0 40 CCAB CS(=O)(=O)Nc1ccc(N2CCNCC2)cc1 10913 MYQTZORVIIUJAF-UHFFFAOYSA-N 255.343 0.468 0 40 CCAB in-vitro CC(C)NC(=O)CNC(=O)c1nc2ccccc2c(=O)[nH]1 20719820 NGENGQTWQLKCBN-UHFFFAOYSA-N 288.307 0.178 0 40 CCAB O=C(O)C1=C[C@H](c2cc(F)ccc2F)n2nnnc2N1 101675268 GTOTZAMEXWFAJX-SECBINFHSA-N 279.206 0.935 0 40 CCAB COC(=O)C1=[N+]([O-])O[C@@H](C(=O)OC)[C@H]1c1ccc(F)cc1 1590406 VUITYFPNLLNYLX-GXSJLCMTSA-N 297.238 0.520 0 40 CCAB CONC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1 32752783 WXKCCXJDVGSBRM-MRVPVSSYSA-N 288.325 0.040 0 40 CCAB Cn1cc(CNC(=O)c2c(Cl)cnn2C)cn1 2777823 KUZXTTKUWRENKO-UHFFFAOYSA-N 253.693 0.737 0 40 CCAB COc1ccc(NC(=O)CN2CCOCC2)cc1 21822344 WNSXEJQRHNXCLH-UHFFFAOYSA-N 250.298 0.966 0 40 CCAB Cn1c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc(=O)n(C)c1=O 2737147 MHJVJTIODYCDQI-NEPJUHHUSA-N 299.330 0.826 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(N)=O)[C@@H]2NC(N)=O 100364884 GDRJLMMDAIYYRU-FCGKXJCRSA-N 254.334 0.516 0 40 CCAB CC(C)CO[C@@H](C)C(=O)N[C@H]1CCCCNC1=O 42480543 VXVOWUFQAYGASC-QWRGUYRKSA-N 256.346 0.832 0 40 CCAB C[C@H]1CNCCN1C(=O)c1cc(=O)[nH]c2ccccc12 54370044 POHVJZPCZYQAOV-JTQLQIEISA-N 271.320 0.962 0 40 CCAB CCN1C(=O)C(=O)N(Cc2nc(CC(C)C)no2)C1=O 42636568 PXYRWZSMDKKJID-UHFFFAOYSA-N 280.284 0.579 0 40 CCAB CC[C@@H](C)N(CCN1C(=O)NC(C)(C)C1=O)CC(=O)O 37599230 RSEAWISXNCWISP-SECBINFHSA-N 285.344 0.502 0 40 CCAB NC(=O)CC[C@H](C(=O)O)N1Cc2ccccc2C1=O 34188888 LYCUQZXAWJARBK-SNVBAGLBSA-N 262.265 0.361 0 40 CCAB C1C[C@@H]2OCCN3[C@@H]4CCC[C@H]5OCCN([C@@H](C1)N23)N45 106345754 XUMMZLWKAHEKDL-LVEBTZEWSA-N 280.372 0.771 0 40 CCAB CCNC(=O)NC(=O)CN1CCC[C@H](c2ncc[nH]2)C1 97010889 JCOZDAGNBFDPPV-JTQLQIEISA-N 279.344 0.435 0 40 CCAB CCOC(=O)c1c(O)c2cnc(SC)nc2n(C)c1=O 100227136 DYADCDHHJJBFRO-UHFFFAOYSA-N 295.320 0.933 0 40 CCAB CN(C)c1ncccc1C(=O)OCCN1CCOC1=O 58786703 ZDOIKGDOHAXBJU-UHFFFAOYSA-N 279.296 0.757 0 40 CCAB CN(C)[C@H](CNC(=O)Cn1cnnn1)c1ccsc1 45522900 OBLGMCPPXXMZGQ-SNVBAGLBSA-N 280.357 0.154 0 40 CCAB CC[C@@H](C)NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 12764031 ZAHPZPKCXDFCTK-MRVPVSSYSA-N 290.323 0.161 0 40 CCAB Cn1nccc1C(=O)N1CC[C@@]2(CCn3ccnc32)C1 306144617 ZKHACNVHGGQBEH-AWEZNQCLSA-N 271.324 0.804 0 40 CCAB Cn1cnnc1[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1 48333804 UFWNBXXVGWHHFB-WDEREUQCSA-N 264.329 0.700 0 40 CCAB C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 12980259 UQVBBDSPZTZAHM-JTQLQIEISA-N 273.292 0.414 0 40 CCAB CN1CC(=O)N(C[C@@H](O)COc2ccc(F)cc2)C1=O 12980207 KQPDKRBSNUHTJJ-SNVBAGLBSA-N 282.271 0.459 0 40 CCAB CCNC(=O)N1CCCC[C@H]1CNS(C)(=O)=O 65624141 QJJUBHGNGNMAHT-VIFPVBQESA-N 263.363 0.120 0 40 CCAB NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O 5680319 KFWWJJPDHJODLB-LBPRGKRZSA-N 279.321 0.317 0 40 CCAB Cc1cnc(C(=O)NC2CCN(c3ncccn3)CC2)cn1 6767757 IPBBGZHQHZDKES-UHFFFAOYSA-N 298.350 0.974 0 40 CCAB O=C(c1ccccc1)N1CCN(C(=O)N2CCOCC2)C1 5772703 GAHCYQKGCFQAIT-UHFFFAOYSA-N 289.335 0.854 0 40 CCAB CCOC(=O)c1cnn(CCN2CCOC[C@H]2C)c1N 71893062 DJVLVOMAKIIXOK-SNVBAGLBSA-N 282.344 0.363 0 40 CCAB CCC(=O)N1CCN(C(=O)C[C@@H]2CCCO2)CC1 84718658 CNDRDGXBGNVHPV-NSHDSACASA-N 254.330 0.636 0 40 CCAB COCCOCCCC(=O)N[C@H]1CCC[C@H]1C(=O)O 95424741 DVNRWLFJSLDONW-MNOVXSKESA-N 273.329 0.799 0 40 CCAB O=C1NC[C@@H](C(=O)NCc2ccsc2-n2cccc2)N1 89878817 RTKBFKUODIDYTB-JTQLQIEISA-N 290.348 0.836 0 40 CCAB C[C@H](NCc1cnc(N2CCCC2)nc1)C(=O)O 62717838 DUCCQYDCQLPMQX-VIFPVBQESA-N 250.302 0.640 0 40 CCAB Cc1ccccc1N1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21 217412792 CDZUEGZSSWYEKI-ONGXEEELSA-N 266.322 0.690 0 40 CCAB NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 215848768 VIFDISJTZBCNIX-UHFFFAOYSA-N 282.321 0.351 0 40 CCAB Cc1noc(-c2cccn3c(CC(=O)O)nnc23)n1 72221299 DQKICDPPRUXUTI-UHFFFAOYSA-N 259.225 0.715 0 40 CCAB O=C(NC1CCCC1)[C@@H]1CN(c2ncccn2)CCO1 72379298 RHYBSBRGPZGWBG-LBPRGKRZSA-N 276.340 0.741 0 40 CCAB Cc1ccc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 37407405 WCXSTBKIZKHVBA-SKDRFNHKSA-N 267.281 0.324 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1n[nH]c(=O)n1C 43940781 FDPVGGXJKRGADA-RKDXNWHRSA-N 284.385 0.895 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@@]1(C)CCc2ccccc2C1 83613542 AOHAEWCDOFPYSW-AWEZNQCLSA-N 296.392 0.599 0 40 CCAB COc1cccc(-n2c(=O)cc(C(=O)O)[nH]c2=O)c1 222650292 NCPULTOWFCEQIO-UHFFFAOYSA-N 262.221 0.233 0 40 CCAB Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cn1 44300267 GAZFWAVSPPBWFO-VIFPVBQESA-N 269.301 0.941 0 40 CCAB COCC(=O)N1CCn2c(CN(C)C(C)C)cnc2C1 96061791 OIDLKWXYZWBFQP-UHFFFAOYSA-N 280.372 0.712 0 40 CCAB COCC(=O)N1CC2(CCN(C(=O)c3cscn3)C2)C1 96046451 JVGGBJZILHOPSF-UHFFFAOYSA-N 295.364 0.464 0 40 CCAB Cn1nc(COCC2CC2)c2c1CCN(S(C)(=O)=O)C2 96259811 ZYHRJRSPLVIITJ-UHFFFAOYSA-N 299.396 0.664 0 40 CCAB C[C@H]1NC(=O)COC12CCN(Cc1cnn(C)c1)CC2 96062192 FXCOBVCZXBLDRO-LLVKDONJSA-N 278.356 0.290 0 40 CCAB CCS(=O)(=O)N1CCn2cc(Cn3cccn3)nc2C1 96059439 OZDJXQZVFOHALI-UHFFFAOYSA-N 295.368 0.293 0 40 CCAB CS(=O)(=O)N1CC2(C1)OCC[C@@H]2COc1ccccn1 247486688 ACGRMWNADOLKHD-LLVKDONJSA-N 298.364 0.511 0 40 CCAB COC[C@]1(C(=O)O)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O 242543291 JVLKTVVBKGMVGE-WZRBSPASSA-N 284.333 0.914 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccccn2)CCN1C(C)C 257220426 DKUXVCCBDCSDTR-CYBMUJFWSA-N 290.367 0.362 0 40 CCAB Cc1ccc(C(=O)N2CCN(C(C)C)C[C@H]2C(N)=O)cn1 257297615 RIDAMRXRVLQFDO-ZDUSSCGKSA-N 290.367 0.410 0 40 CCAB Cc1cc(O)nc([C@H]2CN(Cc3cc[nH]n3)CCO2)n1 257210813 BWHYMZXLYRAKNF-LLVKDONJSA-N 275.312 0.787 0 40 CCAB Cc1nccc(CN2CCO[C@H](c3nccnc3N)C2)n1 257206609 BEEAGXUBXYTRIT-LBPRGKRZSA-N 286.339 0.731 0 40 CCAB Cc1cc(C(=O)N2CCN(c3cccnc3)C(=O)C2)n(C)n1 585150105 CJIOLTLVBUMLSM-UHFFFAOYSA-N 299.334 0.613 0 40 CCAB O=C(C[C@@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]2O1)NC1CC1 585109299 HVIGZMVFLOMYIQ-ZMLRMANQSA-N 296.342 0.773 0 40 CCAB COC(COCCNC(=O)[C@H]1OCC[C@H]1C)OC 97105628 KJKUEKVKUQKCEQ-KOLCDFICSA-N 261.318 0.163 0 40 CCAB CC1(C)C[C@H](NC[C@H]2CN3CCN2CC3)C(C)(C)O1 90647266 PRVPBCKBCQEKNS-STQMWFEESA-N 267.417 0.922 0 40 CCAB O=S(=O)(c1ccccc1F)N1CC(Cn2cncn2)C1 888107214 YYYIQOYYEVAGLD-UHFFFAOYSA-N 296.327 0.738 0 40 CCAB CN([C@H]1CCN(c2ncc(F)cn2)C1)S(C)(=O)=O 1888843695 UBSXXAQIMUNHJH-VIFPVBQESA-N 274.321 0.086 0 40 CCAB CCOc1ccc(N2C[C@H](NC(N)=O)CC2=O)cc1 5192966 WNZFVZNIGGDSON-SECBINFHSA-N 263.297 0.859 0 40 CCAB O=C(O)C[C@@H](CSCP(=O)(O)O)C(=O)O 5502148 ZCARDBJHSMTFCZ-BYPYZUCNSA-N 258.188 0.030 0 40 CCAB CN(C)C1(CNC(=O)[C@H]2CNCCO2)CCCCC1 19746426 ZMYDRPTZBHUSLL-GFCCVEGCSA-N 269.389 0.356 0 40 CCAB CS[C@@H]1CCN(C(=O)c2cccn(C)c2=O)C1 585146886 ZYVANXUYKJKAEW-SECBINFHSA-N 252.339 0.963 0 40 CCAB COCCNC(=O)c1ccc(=O)n(-c2ccccc2)n1 24478558 WKSMMSUYHHRPGT-UHFFFAOYSA-N 273.292 0.609 0 40 CCAB O=C(c1cncc(F)c1)N1C[C@@H](O)[C@H](N2CCCC2)C1 1776001412 QWKYXYHRFQCMLU-CHWSQXEVSA-N 279.315 0.502 0 40 CCAB CCc1nn2c(=O)cc(CN3CCOC[C@@H]3C)nc2s1 27230835 LHEAAGLKSCOHRV-VIFPVBQESA-N 294.380 0.934 0 40 CCAB NC(=O)[C@H]1CCCCN1Cc1nnc(C2CC2)o1 67457649 GEXAPUWRFBGTIC-SECBINFHSA-N 250.302 0.787 0 40 CCAB CCSc1nnc(NC(=O)CCn2cnnn2)s1 4727714 UWDHNSQUYDSOPO-UHFFFAOYSA-N 285.358 0.665 0 40 CCAB O=C(NCc1ccccc1)C(=O)NC[C@]1(O)C=CCCC1 606440317 CBGRZFQHQNZUKH-INIZCTEOSA-N 288.347 0.890 0 40 CCAB Cc1cncc(N2CCC[C@H](NS(C)(=O)=O)C2)n1 131377275 MAFAONDODLAFAW-JTQLQIEISA-N 270.358 0.303 0 40 CCAB Cc1ccc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)nc1 30556698 PTJXLNTZOZXOET-SNVBAGLBSA-N 283.353 0.753 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CC[C@H](CN)C2)cc1 50246813 UAQSIIBZSRHUKD-SNVBAGLBSA-N 297.380 0.016 0 40 CCAB O=C(Cc1c(F)cccc1Cl)N[C@H](CO)C(=O)O 20307042 MIXDBKCYSOZBPT-SECBINFHSA-N 275.663 0.583 0 40 CCAB COC(=O)c1ccc2c(c1)N(S(C)(=O)=O)CCO2 40566578 GMVLBQGSTSUBLI-UHFFFAOYSA-N 271.294 0.632 0 40 CCAB O=C(NCc1cccc2c1OCO2)[C@H]1C[C@H]1C(=O)O 40667063 JIAJADGHUZCJOP-DTWKUNHWSA-N 263.249 0.752 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C(=O)O)C(C)C 11755503 SOFOIXZQMBNXJO-MRVPVSSYSA-N 276.314 0.679 0 40 CCAB O=C(Cc1ccccc1)NC(=S)N1CCOCC1 502862 KYQRDRRIQSCHPT-UHFFFAOYSA-N 264.350 0.962 0 40 CCAB O=C(O)CC[C@@H](NC(=O)c1ccccc1C(=O)O)C(=O)O 1704175 QIWKCQDJZPRXNS-SECBINFHSA-N 295.247 0.433 0 40 CCAB COC(=O)c1ccc(NC(=O)c2ccc(=O)n(C)n2)s1 32808675 ORZPMYDOZMJHGN-UHFFFAOYSA-N 293.304 0.881 0 40 CCAB CC(C)NC(=O)CSc1n[nH]c(=O)n1C1CC1 8212813 MZHNZHOUIMABFL-UHFFFAOYSA-N 256.331 0.523 0 40 CCAB COc1cccc(C(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)c1 107286447 NBCDRFLWZWYOSD-GVXVVHGQSA-N 265.309 0.557 0 40 CCAB CN1CC(=O)N(CC(=O)NCc2ccccc2)C1=O 2726037 AOGFCYIMBRFGKK-UHFFFAOYSA-N 261.281 0.197 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC2 8225377 KREYYRSKJJRFEM-UHFFFAOYSA-N 282.365 0.542 0 40 CCAB CCOC(=O)[C@]1(c2nc(N)cs2)COC(=O)C1 530429 TXGVNNZUAHTNQV-JTQLQIEISA-N 256.283 0.473 0 40 CCAB Cc1noc(CCCC(=O)NC[C@H]2CCCO2)n1 41686795 RISNKTLONSHFMM-SNVBAGLBSA-N 253.302 0.996 0 40 CCAB C[C@H]1CO[C@H](C)CN1C(=O)CN(C)c1cnccn1 41825591 RADGOHROMHYSMP-WDEREUQCSA-N 264.329 0.549 0 40 CCAB CC(=O)N[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2 22618470 TVCHDIMAPUJOHU-MRVPVSSYSA-N 264.281 0.921 0 40 CCAB O=C(O)C[C@@H]1CCCN1C(=O)CCn1cccn1 42144611 HZWMKSCRTBIEFR-JTQLQIEISA-N 251.286 0.739 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@@H]4[C@H]5[C@H]([C@@H]41)[C@@H]2[C@@]53F 104188447 MCRDYFROONDLDI-PZPZFAIUSA-N 297.289 0.740 0 40 CCAB O=C1C[C@H](C(=O)O)N(S(=O)(=O)c2cccs2)C1 1388404 QFKNGTBCUDLSTK-SSDOTTSWSA-N 275.307 0.165 0 40 CCAB CCOC(=O)CNc1nc2ccccc2n2nnnc12 1431866 HCTPTRMBLJQMAM-UHFFFAOYSA-N 272.268 0.648 0 40 CCAB C[C@H](NC(=O)N1CCO[C@H](C(N)=O)C1)[C@@H]1C[C@H]2CC[C@H]1C2 107495177 BOCPXXOZMORPPI-VLJOUNFMSA-N 295.383 0.707 0 40 CCAB Fc1ccc(-n2nnnc2CN2CCNCC2)cc1F 26422824 DZSGGHPJAXBSGB-UHFFFAOYSA-N 280.282 0.346 0 40 CCAB O=C(NCCc1ccc2c(c1)OCO2)N1CCOCC1 27337029 YNKVXPYWPUCRNF-UHFFFAOYSA-N 278.308 1.000 0 40 CCAB COC[C@H](C)NC(=O)Nc1ccccc1CC(N)=O 58280072 LKDHHCZXNJSNBH-VIFPVBQESA-N 265.313 0.871 0 40 CCAB CCS(=O)(=O)N1c2ccc(C(N)=O)cc2C[C@H]1C 20448813 ZNYZOAHUXHBTML-MRVPVSSYSA-N 268.338 0.886 0 40 CCAB COCCNC(=O)C(=O)N1CCc2ccccc2C1 170334900 AOPWVUJHHMIBCP-UHFFFAOYSA-N 262.309 0.334 0 40 CCAB Cc1ccc(/C=C/C(=O)OCCN2C(=O)CNC2=O)o1 28184830 JTPVGKDBMWIKKH-SNAWJCMRSA-N 278.264 0.696 0 40 CCAB COCCN1C[C@H](C(=O)NCc2cccs2)CC1=O 45285794 IYPFDIKZVOVTHP-SNVBAGLBSA-N 282.365 0.859 0 40 CCAB CN(C)CCCNS(=O)(=O)c1ccc(N)cc1 2562575 NTMILMJVFUKRJM-UHFFFAOYSA-N 257.359 0.499 0 40 CCAB Cc1nn(CCS(C)(=O)=O)c(=O)c2ccccc12 49002060 WTORYUURZNXVJK-UHFFFAOYSA-N 266.322 0.750 0 40 CCAB CCN(C(=O)CN[C@@H](C)Cn1cccn1)C1CC1 49292906 PMPGZUDIMDAZOD-NSHDSACASA-N 250.346 0.872 0 40 CCAB CN1C[C@@H](NC(=O)c2ccn(-c3ccccc3)n2)CC1=O 69528430 JUOSGRRXCKHWGQ-NSHDSACASA-N 284.319 0.833 0 40 CCAB Cc1cc(N[C@@H]2CCCN(S(C)(=O)=O)C2)nc(C)n1 49321932 VVAAGHDCYSQZGQ-LLVKDONJSA-N 284.385 0.929 0 40 CCAB O=C1CC[C@@H](NC(=O)c2cccc(Cl)c2)C(=O)N1 82261098 LXCBTHVCRVCFEO-SECBINFHSA-N 266.684 0.875 0 40 CCAB CS(=O)(=O)CCN1CCC[C@@H](Cn2cncn2)C1 69703045 CQZBSMNJVYFOOD-LLVKDONJSA-N 272.374 0.035 0 40 CCAB OCCCNc1ccc2nnc(C(F)(F)F)n2n1 4234665 VKWILUNAWXHATB-UHFFFAOYSA-N 261.207 0.937 0 40 CCAB O=S(=O)(Cc1ccccc1)NN1CCOCC1 13946787 XYFIQEQCDPMFIA-UHFFFAOYSA-N 256.327 0.353 0 40 CCAB C[C@@H](O)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12 92572993 XAIGCQXRXNTHAY-KOLCDFICSA-N 262.309 0.568 0 40 CCAB O=c1[nH]c(=O)c2nn3cc(-c4ccccc4)nc3nc2[nH]1 6622782 WTMUPRFCAOPGSI-UHFFFAOYSA-N 280.247 0.321 0 40 CCAB O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCNC1=O 5992438 XROJBWWYJGCMDH-UHFFFAOYSA-N 291.094 0.102 0 40 CCAB Cc1ccc(F)c(OCC(=O)N[C@@H](C)C(N)=O)c1 97055576 RYDXMBFNFRZBMB-QMMMGPOBSA-N 254.261 0.503 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(Cc2cccnc2C)C1 97051616 KGUMDLJQGVYXQO-ZDUSSCGKSA-N 283.397 0.904 0 40 CCAB CC[C@@H](C)[C@@](C)(O)CNS(=O)(=O)c1cnn(C)c1 95433074 VFPDOXAXKQTUGU-KOLCDFICSA-N 275.374 0.496 0 40 CCAB O=C(NCCc1nccs1)c1ccc2nnnn2c1 79495496 WXYVTHNVSRVIAF-UHFFFAOYSA-N 274.309 0.553 0 40 CCAB O=C(Nc1ccc(Cl)cn1)C(=O)N1CCC(O)CC1 9909839 QWYSLOVFZDJUPY-UHFFFAOYSA-N 283.715 0.657 0 40 CCAB COC(=O)[C@H]1CN(CCc2ccccn2)C[C@@H](C)O1 89496911 WREFYJGMYZENLG-DGCLKSJQSA-N 264.325 0.886 0 40 CCAB O=C(CN1C(=O)CCC1=O)N[C@H]1CCc2ccccc21 32786770 MUQKNTLKOJXHME-LBPRGKRZSA-N 272.304 0.939 0 40 CCAB Nc1nccnc1C(=O)NC1CCN(c2ncccn2)CC1 32931412 APBDMBQJVIFQKC-UHFFFAOYSA-N 299.338 0.248 0 40 CCAB OCCN1CCO[C@H](COc2ccccc2F)C1 217486068 LASYXQQTTSHEEK-NSHDSACASA-N 255.289 0.898 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(CN)CO 218023955 ZFBNGVXDRRNQFY-JHJVBQTASA-N 269.366 0.525 0 40 CCAB Cc1cc(C)nc(CNC(=O)[C@@]2(C)CN(C)CCO2)n1 72379385 FJADJVKMUYXETL-CQSZACIVSA-N 278.356 0.430 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(CN)CO 218476795 HWPMWHINFHJELO-JHJVBQTASA-N 287.356 0.664 0 40 CCAB CC(C)Cn1ccnc1CNC(=O)[C@H]1CCC(=O)N1 131093772 MCEFONWBUCDIPX-SNVBAGLBSA-N 264.329 0.434 0 40 CCAB CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)CN)C1 79409002 GERGCRPXTLISRV-SNVBAGLBSA-N 271.361 0.708 0 40 CCAB Cn1nc2c(cc1=O)CN(C(=O)NC1CCCC1)CC2 72928966 VYLDCOMVUGDUGH-UHFFFAOYSA-N 276.340 0.791 0 40 CCAB COc1ccccc1N1CCN(C(=O)[C@H](C)CN)CC1 44799048 XGWCRPCWMZSCRJ-GFCCVEGCSA-N 277.368 0.939 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1ccc(C=O)s1 199348526 ATMHKWGKJMVBSS-UHFFFAOYSA-N 256.132 0.814 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)n1cnnn1 95480825 VSTQWKSKQGJUHD-QWHCGFSZSA-N 287.323 0.558 0 40 CCAB CC(C)NC(=O)[C@H]1CC(=O)N(c2cnn(C)c2)C1 96192261 PTWMSEMBUZGYOD-VIFPVBQESA-N 250.302 0.298 0 40 CCAB CCCc1nnnn1Cc1nc([C@H](C)OC)no1 95406458 AOHWQXUDCYQVJF-ZETCQYMHSA-N 252.278 0.764 0 40 CCAB Cc1c[nH]c([C@@H]2CCCN2C(=O)Cn2cccnc2=O)n1 257335670 YLIOJTMZBFSZFX-NSHDSACASA-N 287.323 0.639 0 40 CCAB O=C1NC(=O)C2(CCN(c3ncnc4ccccc34)CC2)N1 298160703 QQPGGZIDIHCOIO-UHFFFAOYSA-N 297.318 0.808 0 40 CCAB CN(C(=O)c1cnccn1)[C@@H]1CCCC[C@@H](O)[C@@H]1O 257313201 URJRFENGNXTGOD-IJLUTSLNSA-N 265.313 0.213 0 40 CCAB COc1ccc(C=c2sc3n(c2=O)CCN=3)cc1 585680308 IANPDPCQGWKFJB-UHFFFAOYSA-N 260.318 0.380 0 40 CCAB CCn1c(=O)n(CC(=O)NCCOC)c2ccccc21 14145537 MHIJHTQEOFPZKP-UHFFFAOYSA-N 277.324 0.586 0 40 CCAB Nc1nncc2[nH]nc(I)c12 675081354 APHPTRZXUIXQKI-UHFFFAOYSA-N 261.026 0.540 0 40 CCAB CSc1cc2c(cc1NCC(=O)NC(N)=O)OCCO2 69771614 NCZHIIRUEPNPPC-UHFFFAOYSA-N 297.336 0.787 0 40 CCAB COC[C@@H](NC(=O)c1cccc(F)c1Cl)C(N)=O 89376541 PQGPABFRYNZEBA-MRVPVSSYSA-N 274.679 0.709 0 40 CCAB COc1nccn2c(CNC(=O)C(C)(C)C)nnc12 238953749 XMGGOGMPLYQSHT-UHFFFAOYSA-N 263.301 0.795 0 40 CCAB CC1=NN(c2ccc(S(=O)(=O)CCO)cc2)C(=O)C1 5457905 HYQYPARBQHUKAB-UHFFFAOYSA-N 282.321 0.565 0 40 CCAB CNC(=S)N(C)CCCCN(C)C(=S)NC 5566380 NTDBEWVEBFSVFQ-UHFFFAOYSA-N 262.448 0.639 0 40 CCAB Cc1cc(CNC(=O)[C@H](C)N2CCCC2=O)on1 19120390 WNAGHOZQDKJDKX-VIFPVBQESA-N 251.286 0.610 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)c3cccs3)CC2)N1 11694030 JWIJKFZCLPFLMV-UHFFFAOYSA-N 279.321 0.562 0 40 CCAB Cc1nnc(CN2CCN(C(=O)N(C)C)CC2)o1 30968635 IIYFDCIWCZZEET-UHFFFAOYSA-N 253.306 0.177 0 40 CCAB NC(=O)c1ccccc1NC(=O)c1ccc(=O)[nH]n1 5251643 LLJDDMIIAWVEMK-UHFFFAOYSA-N 258.237 0.121 0 40 CCAB CN(C)Cc1cnc2n1CCN(c1ncccn1)CC2 2055772843 MNNKKCJXMGRPST-UHFFFAOYSA-N 272.356 0.797 0 40 CCAB COCC[C@](C)(O)CNC(=O)c1ccc2c(c1)OCO2 231682199 ZAUYJNJNBRPDAS-AWEZNQCLSA-N 281.308 0.933 0 40 CCAB Cc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1 8718097 YVNHURLQMZGTRK-ZDUSSCGKSA-N 287.319 0.438 0 40 CCAB O=S(=O)(NC[C@]1(O)CCOc2ccccc21)C1CC1 75158155 HLPLRCFQCPJGPM-CYBMUJFWSA-N 283.349 0.739 0 40 CCAB Cn1c(O)c([C@H]2NCCc3ccccc32)c(=O)n(C)c1=O 20113209 YHTABYITLXLOPB-LBPRGKRZSA-N 287.319 0.025 0 40 CCAB biogenic CC[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)CCO1 30853501 HQVPCWMERRIBCF-VIFPVBQESA-N 253.302 0.232 0 40 CCAB CCN(CCn1cccn1)C(=O)c1ccc(O)nn1 20211318 BQNVYGWYPJVPSF-UHFFFAOYSA-N 261.285 0.541 0 40 CCAB O=c1[nH]c(C[P@](=O)(O)CO)nc2ccc(F)cc12 20745385 CRXMVTPOSKSKHW-UHFFFAOYSA-N 272.172 0.782 0 40 CCAB Cc1ccccc1[C@@]1(O)CCN(C(=O)Cn2cnnn2)C1 32565152 QDTNZWGFYWOEMN-CQSZACIVSA-N 287.323 0.102 0 40 CCAB O=C1C[C@H](N2C(=O)c3ccccc3C2=O)[C@H]2CO[C@@H]1O2 58370 HLBLGOMMRKHUJC-DRCTWCGVSA-N 273.244 0.366 0 40 CCAB NC(=O)[C@@H]1CCCC[C@H]1NC(=O)NC[C@@H]1CCCO1 84137175 UDOSLDJNMNSODN-HBNTYKKESA-N 269.345 0.509 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)N2CCO[C@H](CN)C2)c1 11887531 YVTOOYCCLXZWFK-GFCCVEGCSA-N 284.381 0.652 0 40 CCAB C[C@H](NC(=O)[C@H]1C[C@H](O)CN1)c1ccc(F)cc1F 37014957 OJACQRSPFAQMLT-QOSJWCAFSA-N 270.279 0.865 0 40 CCAB COC(=O)C1=[N+]([O-])c2ccccc2[C@@H]1[C@H](O)C(=O)OC 1590403 CAIXDWSEGYEVLC-ONGXEEELSA-N 279.248 0.074 0 40 CCAB Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](CO)O1 1614293 FNLILOONPKMGST-NTSWFWBYSA-N 269.692 0.732 0 40 CCAB in-vivo Cc1cccc2c1N=CN1C2=NNC(=O)[C@H]1CC(=O)O 32824461 REQCNFFVDUFPEM-SECBINFHSA-N 272.264 0.605 0 40 CCAB CC(=O)c1ccc(N[C@@H]2C[C@@H](O)[C@H](O)CO2)cc1 4478338 SQBWBPBOWMPMLI-UPJWGTAASA-N 251.282 0.769 0 40 CCAB CCCc1n[nH]c([C@H]2CN(CCn3cncn3)CCO2)n1 76049610 ZJCHVEKOCHCVFT-LLVKDONJSA-N 291.359 0.422 0 40 CCAB O=c1ccc(=O)n(CC[C@@H]2NCc3ccccc3N2)[nH]1 6610030 NDOKCPVWKZZTQQ-GFCCVEGCSA-N 272.308 0.468 0 40 CCAB CCCCN(C)CC(=O)NN1C(=O)N[C@@](C)(CC)C1=O 23696899 COUNEPLOSLEWHQ-ZDUSSCGKSA-N 284.360 0.470 0 40 CCAB CN(C)CCCOC(=O)[C@@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 103852044 ZXTZPJCZVKWSPZ-HGCLJGPKSA-N 267.325 0.679 0 40 CCAB COC(=O)c1c[nH]c2nc(-c3ccncc3)nn2c1=N 105885634 MZSURXZCTUYRIU-UHFFFAOYSA-N 270.252 0.385 0 40 CCAB CCn1ccc(-c2ccnc3nc(C(=O)O)nn23)n1 12396824 OCPJIOSKJGDASQ-UHFFFAOYSA-N 258.241 0.706 0 40 CCAB N[C@H]1CCCN(c2nc3ccsc3c(=O)[nH]2)C1 57346506 IXINRPHYUKVKRY-ZETCQYMHSA-N 250.327 0.912 0 40 CCAB CCNc1ncc(CNCCSc2nnnn2C)cn1 62717541 CZBOGKJFRCFIQR-UHFFFAOYSA-N 294.388 0.314 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2C)CCO1 97081846 XVGIAIJTJQKOGP-GFCCVEGCSA-N 280.299 0.721 0 40 CCAB CN1C[C@@H](C(=O)NCc2ccc3c(c2)OCCO3)CC1=O 44911740 NSIUPPGTVYOQIH-NSHDSACASA-N 290.319 0.552 0 40 CCAB COc1ccc(C(=O)NC(=O)CSc2ncn[nH]2)cc1 11340771 OSYVYPCNBHNCBW-UHFFFAOYSA-N 292.320 0.862 0 40 CCAB COCCn1nc(C(=O)N2CCC[C@H](C)C2)ccc1=O 48311692 DCUMGZDOMUJUQC-NSHDSACASA-N 279.340 0.762 0 40 CCAB O=C(Cn1cnnn1)Nc1ccccc1N1CCOCC1 3443610 RTGMYXYBXYNUDP-UHFFFAOYSA-N 288.311 0.148 0 40 CCAB CC[C@H](O)CN1CCN(CC2CCOCC2)CC1 77176299 CQBARVZXZXQUGB-AWEZNQCLSA-N 256.390 0.802 0 40 CCAB CCOc1ccc(CNC(=O)c2n[nH]c(=O)[nH]2)cc1C 71898171 HKPSPDHJVDESTO-UHFFFAOYSA-N 276.296 0.735 0 40 CCAB Cc1ncc(CN(C)C(=O)C(=O)NC2CC2)s1 71908820 VVMSWGRLAOCBFT-UHFFFAOYSA-N 253.327 0.689 0 40 CCAB CC(=O)c1ccccc1NC(=O)CN1CCNC(=O)C1 7844784 GNSIAWBKJVUAMZ-UHFFFAOYSA-N 275.308 0.260 0 40 CCAB COc1nc(C)cc(C)c1CNC(=O)[C@H]1CN(C)CCO1 81337420 UOHKYDGMYGMKMK-CYBMUJFWSA-N 293.367 0.654 0 40 CCAB COc1cc([C@@H](CN)CC(=O)O)c(OC)c2c1OCO2 66091319 LNYUAJWFOREPCG-SSDOTTSWSA-N 283.280 0.950 0 40 CCAB C[C@H](N[C@H](C)[C@@H](C)n1cccn1)C(=O)N1CCOCC1 69533374 PKMZZQDPOTUZIM-FRRDWIJNSA-N 280.372 0.670 0 40 CCAB CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1c[nH]nn1 72165387 WXUUNEPMPCVUKU-DGCLKSJQSA-N 285.307 0.337 0 40 CCAB O=C(NCc1ccco1)N[C@@H]1CCCS(=O)(=O)C1 72286253 BTXUKMBVAAJWDE-SECBINFHSA-N 272.326 0.656 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@@H](c2ccn[nH]2)C1 95451471 SWVHGQWGYGTXBL-GFCCVEGCSA-N 278.356 0.448 0 40 CCAB CC[C@H]1CC[C@H](C(=O)N2CC[C@](O)(C(N)=O)C2)CC1 253397320 XQMBJAPLAUHFON-JTNHKYCSSA-N 268.357 0.652 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(CN)CO 218381258 DDDIZISGMUMPRN-QJPTWQEYSA-N 289.784 0.788 0 40 CCAB CCN1CCN(S(=O)(=O)c2cnccc2S)CC1 72210669 ZXAXNAHWFUVLKZ-UHFFFAOYSA-N 287.410 0.697 0 40 CCAB C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)CCCCCO 79100352 SAWXFNBKRDYKMY-WDEREUQCSA-N 251.392 0.902 0 40 CCAB CC(=O)N(C)[C@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79417888 UKJBYVQEHLFVTB-RYUDHWBXSA-N 255.362 0.439 0 40 CCAB CCCS(=O)(=O)N(CCCN(C)C)CCCN(C)C 48333458 GYMQWZCANQXRPS-UHFFFAOYSA-N 293.477 0.932 0 40 CCAB CCCC(=O)NCc1ccnc(N2CCOCC2)n1 224214850 NSNHDMZNCPEIRD-UHFFFAOYSA-N 264.329 0.730 0 40 CCAB Cc1cnc(N2CCN(S(=O)(=O)C3CC3)CC2)nc1 528117326 IKNGLLFKLSHKRY-UHFFFAOYSA-N 282.369 0.399 0 40 CCAB COc1ccc(NC(=O)NCCN2CCOCC2)cn1 61311693 RVQWDQUXCLMNMH-UHFFFAOYSA-N 280.328 0.544 0 40 CCAB CC[C@H](C(=O)O)N1CCN(CC(=O)N2CCCC2)CC1 191426428 KOFAJUJVGOXUFL-GFCCVEGCSA-N 283.372 0.090 0 40 CCAB O=C(O)CC[C@@H]1NC(=S)N(Cc2ccco2)C1=O 225783304 ZOLKOTBHHMAQPC-QMMMGPOBSA-N 268.294 0.730 0 40 CCAB CC(=O)N1CCOC[C@]2(CN(Cc3ccoc3)CCO2)C1 96229520 MUXXLWIOKIENJD-HNNXBMFYSA-N 294.351 0.729 0 40 CCAB O=C([C@@H]1CCOC1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 96200472 FXIZNMQFNSHRRJ-RDBSUJKOSA-N 276.336 0.622 0 40 CCAB CN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)C1CC1)C2 96049987 WZWQOLYJUYCLEC-ZDUSSCGKSA-N 286.397 0.956 0 40 CCAB Fc1ccccc1Cn1cnnc1CN1CCNCC1 96517072 QYFWHNXAWMGBCL-UHFFFAOYSA-N 275.331 0.871 0 40 CCAB O=S1(=O)CC[C@H](n2nnnc2-c2ccco2)C1 95116765 IELIHSPZTCKWJP-ZETCQYMHSA-N 254.271 0.293 0 40 CCAB C[C@H]1CN(C(=O)C(C)(C)C)CCN1S(C)(=O)=O 95989054 HYKHMBQSFGOPJZ-VIFPVBQESA-N 262.375 0.525 0 40 CCAB O=C(CCCc1cn[nH]c1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257333296 YAZJMOOIAJHGGU-ZFWWWQNUSA-N 293.367 0.875 0 40 CCAB CCCN1CC[C@H]2NC(=O)C(C(=O)OC)=C[C@H]2C1 253495319 GEVVZRAVWXQQDW-GXSJLCMTSA-N 252.314 0.316 0 40 CCAB Cc1nccc([C@H]2CN(C(=O)Cn3cccn3)CCO2)n1 257296603 RDNGINYXWYBBBF-CYBMUJFWSA-N 287.323 0.582 0 40 CCAB CCCn1cc(C(=O)N2CC[C@](F)(C(=O)O)C2)cn1 262734963 FGRPYOMNAFLOJM-GFCCVEGCSA-N 269.276 0.932 0 40 CCAB O=S(=O)(Cc1noc2ccccc12)N1CCOCC1 96124191 CPDKEZHOAQPDCL-UHFFFAOYSA-N 282.321 0.990 0 40 CCAB COC(=O)c1cn(C)nc1COC[C@H]1CCCO1 575441340 DDYFHZRWDCVNAL-SECBINFHSA-N 254.286 0.902 0 40 CCAB CNC(=O)C(=O)Nc1ccccc1C(=O)N1CCCCC1 48605576 JAMNTJJRHIMPSM-UHFFFAOYSA-N 289.335 0.997 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H]1CCCN1 53254547 FGVCJOOANJNYSJ-JTQLQIEISA-N 272.374 0.067 0 40 CCAB COc1nn(C)cc1C(=O)NCCc1cc(C)no1 77122801 XAMSNLLFJFEIRT-UHFFFAOYSA-N 264.285 0.698 0 40 CCAB CCO[C@H]1CCCN(CC(=O)NCCCOC)C1 96415693 IHLZNAIPMALXLC-LBPRGKRZSA-N 258.362 0.640 0 40 CCAB CN1CCN(Cc2nc(-c3ccccn3)no2)CC1=O 97212598 RGAPVRDMRGVDQX-UHFFFAOYSA-N 273.296 0.406 0 40 CCAB O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 75270 NOAXVHQCZVRKJO-ZZXKWVIFSA-N 297.332 0.805 0 40 CCAB COC(=O)C[C@H]1CCC2(OCCO2)[C@]1(C)C(=O)OC 5809886 PHRYXGMMIMYDCT-SKDRFNHKSA-N 272.297 0.882 0 40 CCAB O=S(=O)(O)[C@H]1C[C@@H]2[C@@H](c3ccccc31)N1ON2O1 5707373 XYUIPHRAAPDCSO-KXUCPTDWSA-N 270.266 0.753 0 40 CCAB O=Cc1ccc(OC(=O)C[C@H]2NC(=O)NC2=O)cc1 16754230 NRYKKQPQUZFQKG-SECBINFHSA-N 262.221 0.003 0 40 CCAB CCOC(=O)c1nc2nc(C)c(Cl)c(O)n2n1 18152517 SNIHXKPVRBHTQC-UHFFFAOYSA-N 256.649 0.968 0 40 CCAB CS(=O)(=O)N1CC=C(C(=O)NC2CCCC2)C1 19572223 ISPCFRDKPRXNAJ-UHFFFAOYSA-N 258.343 0.247 0 40 CCAB C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@@H]1/C=C/[C@@H](O)[C@H](C)O 253389681 WEDIEMBZPFJDNC-BEKQLFSSSA-N 298.335 0.868 0 40 CCAB biogenic,in-vitro Cc1noc([C@]2(C)CCCN(S(C)(=O)=O)C2)n1 1848355604 OIDMUBTZVWINIX-SNVBAGLBSA-N 259.331 0.691 0 40 CCAB C[C@H]1CN(c2ncnc3c2nc(O)n3C)C[C@@H](C)O1 2086934958 JHOLUGUZLUJSSO-OCAPTIKFSA-N 263.301 0.683 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)C3(F)CC3)CC[C@@H]2C1 1565549872 HMYZSGIILMUPIN-GHMZBOCLSA-N 256.321 0.668 0 40 CCAB Cc1ccc([C@@H](CNC(=O)C(=O)NC2CC2)N(C)C)cc1 10331978 HGXZRXHLHJBUDB-CQSZACIVSA-N 289.379 0.993 0 40 CCAB CNC(=S)NNS(=O)(=O)c1ccc(C)cc1 71775 MAJBGBRVVZJISZ-UHFFFAOYSA-N 259.356 0.282 0 40 CCAB Cc1ccnn1CCNC(=O)C(=O)Nc1cccc(O)c1 40286684 UFNMKMRWLKMLEC-UHFFFAOYSA-N 288.307 0.652 0 40 CCAB COC[C@@H](O)CNc1ncc(Br)cn1 70590089 XQMFWDZFYUJPOW-ZETCQYMHSA-N 262.107 0.658 0 40 CCAB CC(C)OC(=O)CC[C@]1(C(=O)O)CCC(=O)NC1 128429 ZJWSRDZXAUTEDM-GFCCVEGCSA-N 257.286 0.699 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)NCc1ccoc1 46480966 HNZLSKGTBBJQQS-LLVKDONJSA-N 267.329 0.800 0 40 CCAB COCC(=O)Nc1ccc(N[C@H](C)C(=O)NC(N)=O)cc1 32771673 HKHUPTRBLXFYPK-MRVPVSSYSA-N 294.311 0.267 0 40 CCAB CCCCN1C(=O)C(=O)[C@H](C(=O)OCC)[C@@H]1C(=O)OCC 1598678 PZTDLNWYWRDZFH-NXEZZACHSA-N 299.323 0.309 0 40 CCAB COc1cc(C=O)cc(OC)c1OS(C)(=O)=O 2190549 PUFSSUCFHGIBOO-UHFFFAOYSA-N 260.267 0.855 0 40 CCAB NC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)CCO1 41161941 VJZSJLCBXVDMPA-SNVBAGLBSA-N 274.317 0.174 0 40 CCAB O=C(O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 32917567 SQBZLBMSIJFDRI-UHFFFAOYSA-N 285.277 0.266 0 40 CCAB NC(=O)C1CCN(C(=O)COC(=O)C2CCCC2)CC1 6641041 UXEXDBOEVHLDCP-UHFFFAOYSA-N 282.340 0.444 0 40 CCAB Cc1ccc(F)c(C(=O)N2CCO[C@@H](CN)C2)c1 52980556 RSNQGUUBUKIOOW-JTQLQIEISA-N 252.289 0.934 0 40 CCAB O=C(Cn1cnnn1)N[C@H]1CCN(Cc2ccccc2)C1 52918006 CREJGRZKJKWWTO-ZDUSSCGKSA-N 286.339 0.064 0 40 CCAB CCOC(=O)[C@@]1(c2nc(N)cs2)COC(=O)C1 530430 TXGVNNZUAHTNQV-SNVBAGLBSA-N 256.283 0.473 0 40 CCAB CCN1CN2C(=O)N[C@H]3[C@H]2N(C1)C(=O)N3C1CCCCC1 103521510 PDHBYQZYNASDMN-VXGBXAGGSA-N 293.371 0.985 0 40 CCAB C[C@@H](CCN1CCOCC1)NC(=O)Cc1cccnc1 72287485 CZDPSXVPZARYOE-ZDUSSCGKSA-N 277.368 0.851 0 40 CCAB O=C(O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1 3028872 RNTGWPIVVGQTMR-UHFFFAOYSA-N 290.385 0.904 0 40 CCAB OCCN1CCN(C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)CC1 105755071 XBOHZYJLPCSLOP-RWMBFGLXSA-N 283.441 0.659 0 40 CCAB CCOC(=O)c1cccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 1292803 ALTLMMWOJMQLRP-NEPJUHHUSA-N 299.348 0.433 0 40 CCAB COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 100634758 NSUAJMBIBIXWTK-JUFZMCDQSA-N 289.287 0.735 0 40 CCAB Cn1cc(C(=O)N[C@@H](C(N)=O)c2ccc(F)cc2)cn1 97146960 SRSUVUPYLPIXCU-LLVKDONJSA-N 276.271 0.516 0 40 CCAB Cc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)no1 102314361 JOKSNBLJCNUNLB-YIKMNZTOSA-N 264.237 0.576 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N2C[C@H]3CCC[C@@H]3C2)CCO1 107361559 DUPHJQPDTJEVQD-IJLUTSLNSA-N 274.386 0.684 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc(C2CC2)on1 44457248 KDKAZYRVNBQCRY-MRVPVSSYSA-N 284.337 0.717 0 40 CCAB CCCNC(=O)[C@H](C)S(=O)(=O)c1ccccn1 44946845 ACXYRXXSXIYIBK-VIFPVBQESA-N 256.327 0.770 0 40 CCAB Cc1cc(C)n2nc(CC(=O)NC[C@@H]3CCCO3)nc2n1 44919483 LVDVQFSCWSDHHE-NSHDSACASA-N 289.339 0.579 0 40 CCAB Cc1c(CCC(=O)NC[C@@H]2CCCO2)cnn1C 28576081 GNZQCZQQODTFGP-LBPRGKRZSA-N 251.330 0.956 0 40 CCAB CC(C)c1nc(CN2CCO[C@@H](CN(C)C)C2)no1 69951065 LMPXKTRQLVDEIQ-NSHDSACASA-N 268.361 0.955 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)[C@H]2COc3ccccc3O2)C1 62117403 FMABQGXCPADRAW-BXKDBHETSA-N 277.276 0.760 0 40 CCAB C[C@@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)c1nc[nH]n1 91624377 ATGQIJXOXLZWQQ-SSDOTTSWSA-N 284.279 0.532 0 40 CCAB C[C@@H](C(=O)N[C@H](C)Cc1ccco1)S(C)(=O)=O 48231767 LUCRSGSEFRHYJZ-BDAKNGLRSA-N 259.327 0.760 0 40 CCAB CC(C)=C[C@@H]1[C@H](C(=O)NN2CC(=O)NC2=O)C1(C)C 29023739 JMCBUOXISNGMBI-PSASIEDQSA-N 265.313 0.808 0 40 CCAB O=C1NC(=S)N/C1=C/c1ccc(-n2cncn2)cc1 12957264 UGGSTJBTEQQJJC-BJMVGYQFSA-N 271.305 0.613 0 40 CCAB O=C(Cn1[nH]c(=O)ccc1=O)Nc1cccc2cccnc12 14095500 AUUZHDJVWVHBNU-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB CCOC(=O)C1=C(C)N=C(NN)N[C@@H]1c1ccco1 408732113 SEVNHKYDKJMANV-SNVBAGLBSA-N 264.285 0.580 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CN 218614342 YWTDIBYTBKXINR-WOPDTQHZSA-N 272.345 0.382 0 40 CCAB CNC(=O)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 65610243 GFNQVKRNBKTYBD-WDEREUQCSA-N 282.340 0.714 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1cccs1 5636067 GSKNRWARLMSHBS-UHFFFAOYSA-N 254.267 0.457 0 40 CCAB CCOC(=O)NC(=O)COC(=O)c1cccc(O)c1 5755279 DTZMQFHALMZZSU-UHFFFAOYSA-N 267.237 0.822 0 40 CCAB NC(=O)c1cccc(CN2C(=O)CSC2=O)c1 78868574 QNAXEKBJYHGSMU-UHFFFAOYSA-N 250.279 0.981 0 40 CCAB CC(=O)N1CCN([C@H](C)C(=O)NC(C)(C)C)CC1 16335036 MMKRYTSOHMIYAN-SNVBAGLBSA-N 255.362 0.454 0 40 CCAB CC(C)(C)OC(=O)N1CCOC[C@]2(CNC(=O)CO2)C1 91303322 HDSIPIVRRSTJNX-ZDUSSCGKSA-N 286.328 0.139 0 40 CCAB in-vitro COCCn1ccc2nc(N3CCOCC3)ncc2c1=O 9486098 PXFCPOHXCKZOHW-UHFFFAOYSA-N 290.323 0.275 0 40 CCAB O=C(NC[C@@H](O)C(F)(F)F)c1ccncc1F 96450027 NBUFKDHAEBAMHP-SSDOTTSWSA-N 252.167 0.874 0 40 CCAB CN1C[C@H](C(=O)NCc2ccc(C(=O)O)o2)CC1=O 94554236 ZFTUOSSPXKLKHR-SSDOTTSWSA-N 266.253 0.072 0 40 CCAB O=C1[C@@H](N2CCNCC2)CCCN1CC(F)(F)F 95348354 XLAGMVOBCZQMBA-VIFPVBQESA-N 265.279 0.445 0 40 CCAB in-vitro O=C1CC[C@H](NC(=O)C2CCCCCC2)C(=O)N1 89755881 JOZOMLBTFDIUTQ-JTQLQIEISA-N 252.314 0.878 0 40 CCAB OC[C@H](O)CSCc1cnn(-c2ccccc2)n1 89857655 WYMDBAMBGVRGDP-LBPRGKRZSA-N 265.338 0.854 0 40 CCAB CC(=O)NCCNC(=O)CCc1nc2ccccc2[nH]1 27671749 OPTIMWLVXSIEHS-UHFFFAOYSA-N 274.324 0.748 0 40 CCAB COCCN1CCC(CNC(=O)c2cnccn2)CC1 38582783 XQZRIVVRPIOCQS-UHFFFAOYSA-N 278.356 0.565 0 40 CCAB O=C(O)C1CCN(S(=O)(=O)NCC(F)(F)F)CC1 37656104 NJNHEUHDILUVAE-UHFFFAOYSA-N 290.263 0.180 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc(F)s2)CC1 225386263 PSKMTVDKUFNSMC-UHFFFAOYSA-N 264.347 0.823 0 40 CCAB CCOCc1cnc(C)nc1NC(=O)c1cnn[nH]1 225586118 ZXFZCLQNLQUUAG-UHFFFAOYSA-N 262.273 0.692 0 40 CCAB C[C@@H]1CN(C(=O)c2ccc(=O)n(C)c2)C[C@@H](C)O1 40539313 OTGMSPKTWFVFEK-NXEZZACHSA-N 250.298 0.635 0 40 CCAB Cc1ccc(-n2c(=O)cc(C(=O)O)[nH]c2=O)c(C)c1 222648373 HTOOCKYCGDANHT-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB COC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(C)C2)nc1C 80337189 AMJOFZYZVABGGQ-SSDOTTSWSA-N 297.336 0.655 0 40 CCAB COCC(=O)N1Cc2cnn(C)c2[C@@H](COC)C1 96198225 PIIRAONCDFVNAS-SNVBAGLBSA-N 253.302 0.139 0 40 CCAB O=C(NCC(=O)N1CC[C@H](O)C1)c1cc(F)cc(F)c1 95440893 QZPVYPTXWTWEQO-NSHDSACASA-N 284.262 0.288 0 40 CCAB Cn1c(S)nnc1CN1C(=O)c2ccccc2C1=O 96347476 KOSSUFBRPWDRPP-UHFFFAOYSA-N 274.305 0.900 0 40 CCAB CNC(=O)[C@H]1CN(c2ncc(Cl)cn2)CCO1 96500783 FUCGNFQRURVUFD-MRVPVSSYSA-N 256.693 0.081 0 40 CCAB Cn1cccc(NC(=O)N2CCSCC2)c1=O 95960913 UXLUBUFPNKORGP-UHFFFAOYSA-N 253.327 0.966 0 40 CCAB COC[C@H](O)CN[C@@]1(CO)CCOc2ccccc21 252509571 YQPMINUHFTZJDH-BXUZGUMPSA-N 267.325 0.254 0 40 CCAB CC(=O)Nc1ccc2c(c1)S(=O)(=O)N(C)CCO2 255187620 FRHJJYIUDVPWMA-UHFFFAOYSA-N 270.310 0.658 0 40 CCAB Cc1noc2ncnc(N3CC[C@@H]4OCC(=O)N[C@H]4C3)c12 253394672 AKMZWQXMPUDNOY-IUCAKERBSA-N 289.295 0.020 0 40 CCAB CN(C)C(=O)C[C@H]1C[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2O1 585108934 GCNQTTWZMWMVSU-QJPTWQEYSA-N 298.358 0.973 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CCn1cccc1 585287700 BILAAZOYBWWRHU-NFAWXSAZSA-N 296.367 0.765 0 40 CCAB CN(C)C[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O 585291980 WJFGMJIZZWADFM-ZBFHGGJFSA-N 292.379 0.115 0 40 CCAB O=C(NC1CCOCC1)N1CC(OC[C@@H]2CCOC2)C1 1565522356 NTJUIUPJTZRYCZ-LLVKDONJSA-N 284.356 0.612 0 40 CCAB NC(=O)c1ccc(N2CCC([C@H]3CCCN3)CC2)nn1 95013092 OYUNELMCJPNPKL-LLVKDONJSA-N 275.356 0.544 0 40 CCAB Cc1cc(C)[n+](-c2nnc(S(N)(=O)=O)s2)c(C)c1 5922190 RUYVGGVLYMABJE-UHFFFAOYSA-N 285.374 0.387 0 40 CCAB Cc1ccc(-c2cc(N)c(=O)n([C@@H](C)C(N)=O)n2)s1 19217460 ZEAWCNPBULEJBO-ZETCQYMHSA-N 278.337 0.909 0 40 CCAB COc1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1OC 4504495 YIPLQURMIHXPKR-SECBINFHSA-N 299.348 0.621 0 40 CCAB CCn1cc(-c2noc(CNC(=O)[C@H]3CCCO3)n2)cn1 575605924 IBJJIPAWOOZWEV-SNVBAGLBSA-N 291.311 0.748 0 40 CCAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2[nH]1 9879858 DJQZFOPRFYSVIT-MRVPVSSYSA-N 297.336 0.314 0 40 CCAB COc1cnc(N2CCN(c3ncccn3)CC2)nc1 1158060491 HTFYSFRJDSHJKD-UHFFFAOYSA-N 272.312 0.602 0 40 CCAB NC(=O)C(=O)NC[C@H](O)c1ccc(-c2ccco2)o1 1775966337 YWGFKWPCKAPKMP-ZETCQYMHSA-N 264.237 0.175 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)c1ccncc1 2055731588 HXPXXWBSRSJIKO-SNVBAGLBSA-N 273.292 0.849 0 40 CCAB CCNC(=O)c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2 2055713702 AAOJSGWITSYNEF-LLVKDONJSA-N 290.367 0.818 0 40 CCAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@]1(O)CCOC1 575415690 PYBNMUFTOMEODQ-HNNXBMFYSA-N 296.367 0.261 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)c2c(F)cccc2F)C1 50242490 FFABKDMSLMHEQZ-SSDOTTSWSA-N 262.281 0.687 0 40 CCAB COCCNC(=O)CNC(=O)Cc1cccc(F)c1 40473906 SLIWOZRXSUKBFF-UHFFFAOYSA-N 268.288 0.247 0 40 CCAB COc1cccc(OCCNC(=O)c2nccnc2N)c1 40499045 YFINRNZQKZANEI-UHFFFAOYSA-N 288.307 0.876 0 40 CCAB COC[C@@H](C)NC(=O)c1ccccc1S(C)(=O)=O 32901779 UCYLXTPXBGEZFV-SECBINFHSA-N 271.338 0.855 0 40 CCAB CC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N)O1 57678746 SHQAHGPRANRAGI-ZOZBQHSOSA-N 259.302 0.342 0 40 CCAB in-vitro O=C(N[C@@H]1CCCN(c2ncccn2)C1)c1ccc[nH]c1=O 54016179 YOGLJLSWHCVLKI-LLVKDONJSA-N 299.334 0.564 0 40 CCAB CC(C)(C)C(=O)NCCS(=O)(=O)N1CCSCC1 71884342 RVAAANRBTSQESO-UHFFFAOYSA-N 294.442 0.527 0 40 CCAB CCOCCN1CCN(Cc2nnc(C)o2)C[C@@H]1C 71864797 HYRLVFFXAOPVBK-NSHDSACASA-N 268.361 0.921 0 40 CCAB Cc1cc(NC(=O)NCCN2C[C@@H](C)O[C@H](C)C2)n(C)n1 43434061 XXOAFAKMTVYDRJ-VXGBXAGGSA-N 295.387 0.959 0 40 CCAB C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O 1640088 WEIOJLPDGBBVCH-UWVGGRQHSA-N 293.323 0.291 0 40 CCAB in-vitro COc1cc(CN[C@@H](C)C(=O)O)ccc1OCC(N)=O 62717917 WKDYTAZMEXNNEO-QMMMGPOBSA-N 282.296 0.122 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCCCN(C)C 170386408 AMDWHIRLSNGZLL-NEPJUHHUSA-N 269.389 0.749 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)C1=NN(C)C(=O)CC1 44913076 CIZAEPMAOJMDBH-VIFPVBQESA-N 263.297 0.935 0 40 CCAB COc1ccc(C(=O)NC[C@H]2CNCCO2)c(OC)c1 36285052 FFZADLNWMQULFU-LLVKDONJSA-N 280.324 0.422 0 40 CCAB C[C@]12CCC(=O)N1[C@@H](C(=O)N1CC[C@H](C(=O)O)C1)CS2 62118114 RWKXEFIEXPKHBG-RWEMILLDSA-N 298.364 0.374 0 40 CCAB CCCNC(=O)NC(=O)CSc1nncn1C 3396648 MKBVBEHFOSHEKE-UHFFFAOYSA-N 257.319 0.143 0 40 CCAB NS(=O)(=O)N1CCN([C@H]2CCCc3ccccc32)CC1 48571396 FBYGBLNIWAPKGU-AWEZNQCLSA-N 295.408 0.885 0 40 CCAB O=C(Nc1nccs1)[C@@H]1CCCN1C(=O)c1c[nH]nn1 48890960 PAPYOFDPKWROAG-QMMMGPOBSA-N 292.324 0.505 0 40 CCAB C[C@@H](O)CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1 13250415 GPPBLNNZDFQGHC-ZCFIWIBFSA-N 293.728 0.697 0 40 CCAB CNC(=O)CCNS(=O)(=O)c1ccc(F)cc1Cl 49154948 JHERORMYRHBDCG-UHFFFAOYSA-N 294.735 0.894 0 40 CCAB CC[C@@H](C)[C@H](NC(=O)N1CCC(C(N)=O)CC1)C(=O)OC 5205274 ZNBLYSXHHIFPCH-KOLCDFICSA-N 299.371 0.481 0 40 CCAB CC(C)(C)OC(=O)COC(=O)C1=NNC(=O)CC1 6313430 YAQCKLHUEPOMSO-UHFFFAOYSA-N 256.258 0.137 0 40 CCAB CC(=O)[C@@H](C)NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 9193558 HWXRRSVDKBOYBJ-RKDXNWHRSA-N 288.303 0.765 0 40 CCAB O=C(Cn1cnc2sccc2c1=O)N1CCOCC1 16048491 VVVIJAYHBIPZAF-UHFFFAOYSA-N 279.321 0.317 0 40 CCAB O=C1CC[C@@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N1 82261543 CFBGRVHHZKMQJR-SECBINFHSA-N 268.219 0.500 0 40 CCAB Cc1cnn(C2CN([C@@H](C)C(=O)N3CCOCC3)C2)c1 69661012 CPELJIQDIMJHFY-LBPRGKRZSA-N 278.356 0.296 0 40 CCAB Cc1cc(N)n(NC(=S)NC[C@H]2CCCO2)c(=O)c1 9576090 YQWQXKPOWBWELV-SECBINFHSA-N 282.369 0.336 0 40 CCAB NCCCNS(=O)(=O)c1cnn(Cc2ccccc2)c1 97229288 DXMXRJABCSMFAY-UHFFFAOYSA-N 294.380 0.559 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)c3csnn3)CCO2)n1 78888610 IRBBMLFDIZDBDT-MRVPVSSYSA-N 280.313 0.178 0 40 CCAB O=C(O)C[C@H]1CCCN(c2nccn3cnnc23)C1 79454498 PTPZHWVQKFTAQP-SECBINFHSA-N 261.285 0.815 0 40 CCAB O=C(c1ncccc1O)N1CCCN(c2cccnn2)CC1 75131344 YXMDTKWJBDAKBY-UHFFFAOYSA-N 299.334 0.930 0 40 CCAB COc1ccccc1CCNC(=O)c1cn(C)nn1 38489151 POOZSRQOHZMHPT-UHFFFAOYSA-N 260.297 0.796 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO 218147623 IDXPQNKVDPHMQV-AVGNSLFASA-N 299.348 0.006 0 40 CCAB CC(=O)N1CCN(c2ccc(CCO)c(C)n2)CC1 72224791 XFJZCGQOSLKJTE-UHFFFAOYSA-N 263.341 0.593 0 40 CCAB O=C1CC(c2ccccc2)CC(=O)N1c1nnn[nH]1 33365375 QGKHJGKUCUYLAB-UHFFFAOYSA-N 257.253 0.637 0 40 CCAB Cc1cc(N(C)C)nc([C@H]2CCCN(S(C)(=O)=O)C2)n1 72381077 GNZHJCARUSTOPA-NSHDSACASA-N 298.412 0.990 0 40 CCAB CCOC(=O)[C@@H]1CN(c2cccc(Cl)c2)C(=O)C(=O)N1 225794616 ANVPGWJQXRRFSR-JTQLQIEISA-N 296.710 0.735 0 40 CCAB Cc1nccc(NC(=O)N(CCO)CC(F)F)n1 225484732 ZYPQFJZAYDUOFC-UHFFFAOYSA-N 260.244 0.876 0 40 CCAB C[C@@]1(NC(=O)OCCCCCCO)CCS(=O)(=O)C1 40167907 RANBTBHHAMJSOU-GFCCVEGCSA-N 293.385 0.843 0 40 CCAB COCCNC(=O)c1cc(N)ccc1N1CCOCC1 225486637 UXNMXRGEGIFEMM-UHFFFAOYSA-N 279.340 0.482 0 40 CCAB O=C(c1cccnc1)N1CCOC2(CCNCC2)C1 96158950 VITFVGITDJPNQH-UHFFFAOYSA-N 261.325 0.676 0 40 CCAB CNC(=O)NC(=O)CCN1CCC(c2cnn(C)c2)CC1 97200450 NGERJVXIQPLYPN-UHFFFAOYSA-N 293.371 0.445 0 40 CCAB CCS(=O)(=O)[C@H](CO)C(=O)c1ccc(F)cc1 96518809 WVLGATMPMJZUJU-SNVBAGLBSA-N 260.286 0.804 0 40 CCAB Cc1ccccc1[C@@]1(CS(C)(=O)=O)OC[C@H](CO)O1 96531712 WTRXWIVCWBDOAE-AAEUAGOBSA-N 286.349 0.600 0 40 CCAB COCCNC(=O)c1cn2c(n1)[C@@H](C)N(C(C)=O)CC2 247961677 VTBLIWFBAYXNKI-SECBINFHSA-N 280.328 0.182 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)C1CCNCC1 257296394 RCPMYZMWRGOPJI-MGPQQGTHSA-N 292.383 0.453 0 40 CCAB NC(=O)CN1CCC(N2CCc3ccccc3C2=O)CC1 257297755 RIRTYHYSWLBRPO-UHFFFAOYSA-N 287.363 0.635 0 40 CCAB C[C@H]1CN(CCNC(=O)c2ccc(C(=O)O)cc2)CCO1 576351126 REVPTFUQSNFWBS-NSHDSACASA-N 292.335 0.835 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(Cc2cnc[nH]2)C1 585275268 BNKGGFUYCPKKGF-ZDUSSCGKSA-N 266.345 0.263 0 40 CCAB Cn1cnc2c1C[C@@H](CO)N(C(=O)c1cccnc1)C2 585094792 MYZRTGHBYCLHGC-NSHDSACASA-N 272.308 0.375 0 40 CCAB CC(C)(C)c1n[nH]cc1CNCCNS(C)(=O)=O 51188286 PZPZPLKNSIQSLT-UHFFFAOYSA-N 274.390 0.346 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)N1CCCCCC1 16419524 MSBQAXWVUHLVCJ-UHFFFAOYSA-N 255.362 0.585 0 40 CCAB COC[C@H](O)CN(C)S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 107493668 WISLKIUWYDVOAG-SDDRHHMPSA-N 294.417 0.148 0 40 CCAB CC(C)[C@H](NC(=O)c1cccc2nccnc12)C(N)=O 19113321 LEQOQMCWYRQXAS-NSHDSACASA-N 272.308 0.870 0 40 CCAB Cc1ccc(-c2cc(N)c(=O)n([C@@H](C)C(N)=O)n2)o1 19216705 QRGQAGWAPQRFRW-ZETCQYMHSA-N 262.269 0.440 0 40 CCAB O=C(NCc1cccc(F)c1)N1C[C@H]2C[C@H]1CS2(=O)=O 575606731 LTDMIPYEBUZPHV-NWDGAFQWSA-N 298.339 0.907 0 40 CCAB CN1CCN(C(=O)N2CC[C@@H](Oc3ncccn3)C2)CC1 575608303 XRXMWFICUDFADW-GFCCVEGCSA-N 291.355 0.297 0 40 CCAB NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 1506081 PMLMRUJVVNVOCJ-UHFFFAOYSA-N 254.311 0.570 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1cccnc1 24690282 KCBYZNCSMWCJQE-LBPRGKRZSA-N 297.380 0.626 0 40 CCAB Cn1ncc(Cn2ncn(C)c2=O)c1C(F)(F)F 95442112 HBFCIJKJUUZDLK-UHFFFAOYSA-N 261.207 0.382 0 40 CCAB CCNC(=O)CN1CC[C@H](Oc2ncc(OC)cn2)C1 2087045673 KNCOYCSHNPPTHD-JTQLQIEISA-N 280.328 0.074 0 40 CCAB COCc1cnc2n1CCN(C(=O)c1cc[nH]n1)[C@@H]2C 2055731630 PBKJRHYTLSERAH-SECBINFHSA-N 275.312 0.970 0 40 CCAB COCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20220997 CKUBRQBBUIEXCN-UHFFFAOYSA-N 292.335 0.706 0 40 CCAB Cc1cccc(NC(=O)CCSCC(N)=O)n1 40497885 YCRIOUIRXFZWTM-UHFFFAOYSA-N 253.327 0.937 0 40 CCAB Cn1ccnc1C(=O)c1ccc(NC(=O)C(N)=O)cc1 40312617 KWYVMXJUIKRWDV-UHFFFAOYSA-N 272.264 0.075 0 40 CCAB biogenic COCC(=O)NC1CCN(c2ncccn2)CC1 40529250 VEKLOCLEUPIGLB-UHFFFAOYSA-N 250.302 0.208 0 40 CCAB CN1CC[C@@H](C(=O)N2CCC[C@H]2Cn2cccn2)CC1=O 69922785 ITYVZXKNTDEAOM-OLZOCXBDSA-N 290.367 0.743 0 40 CCAB Cc1cccc2c1N=CN1C2=NNC(=O)[C@@H]1CC(=O)O 32824463 REQCNFFVDUFPEM-VIFPVBQESA-N 272.264 0.605 0 40 CCAB Cc1cnc(C(=O)NCCCCN2CCN(C)CC2)cn1 41362362 QCXPFRLCSXEJDQ-UHFFFAOYSA-N 291.399 0.542 0 40 CCAB O=C(CCN1CCSC1=O)NC[C@@H]1CCOC1 41371917 SEGIACVMVKLZAK-VIFPVBQESA-N 258.343 0.698 0 40 CCAB Cc1nc2n(c(=O)c1I)CC(=O)N2 6556375 FUEBQEPKRYFVIB-UHFFFAOYSA-N 291.048 0.108 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(C(=N)N)CC2)cc1C 6850608 WLRPAACKXUZTKR-UHFFFAOYSA-N 296.396 0.503 0 40 CCAB CC(C)[C@@H](CNC(=O)[C@@H]1CCS(=O)(=O)C1)N(C)C 42031092 JLNDXZFCJTUFQK-GHMZBOCLSA-N 276.402 0.124 0 40 CCAB Cc1ccc(CC(=O)NS(=O)(=O)N2CCCCC2)o1 97033165 VYJAECRPSXJNEG-UHFFFAOYSA-N 286.353 0.977 0 40 CCAB CCN(CC)C(=O)N1CCN(Cc2n[nH]c(C)n2)CC1 97086356 BWKPIODSXMYFFB-UHFFFAOYSA-N 280.376 0.693 0 40 CCAB CN(C)CCCNCC(=O)Nc1ccc2c(c1)OCO2 26439519 SSPNFWJRXOEJSQ-UHFFFAOYSA-N 279.340 0.895 0 40 CCAB COc1ccc(N)c(S(=O)(=O)N2CCOCC2)c1 3215142 CDFJFBZWJOEPPZ-UHFFFAOYSA-N 272.326 0.298 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NC[C@@H]1CCS(=O)(=O)C1 44723888 HUOZOUKQKJMLCG-NSHDSACASA-N 299.396 0.130 0 40 CCAB CS(=O)(=O)NC[C@@H](c1ccccc1)N1CCOCC1 44782911 ZIMDJZWIPGPRHL-ZDUSSCGKSA-N 284.381 0.609 0 40 CCAB CCCn1c(N)c(C(=O)CSC)c(=O)n(C)c1=O 44973190 XAWMXKNYNIATNA-UHFFFAOYSA-N 271.342 0.085 0 40 CCAB CCc1cc(CNC(=O)c2cccc(-n3cnnn3)c2)[nH]n1 72281146 KPSXGLLPUKWGAA-UHFFFAOYSA-N 297.322 0.878 0 40 CCAB CCCCNC(=O)N(C)c1nncnc1C(=O)NC 2372884 QKPPCRWFQGEZAL-UHFFFAOYSA-N 266.305 0.177 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(C(N)=S)CC2)cc1 2457729 AUCYPZRJKLWSNT-UHFFFAOYSA-N 299.421 0.545 0 40 CCAB NC(=O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1 12937324 KHKIMXIAAWHNMM-UHFFFAOYSA-N 279.315 0.505 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCCNC2=O)c(O)c1 49497844 LHGAHVPSQXHOMU-SNVBAGLBSA-N 264.281 0.409 0 40 CCAB CCCNS(=O)(=O)c1ccc(CCC(N)=O)cc1 4682303 ZCEQYSKNWHTQDB-UHFFFAOYSA-N 270.354 0.793 0 40 CCAB Cn1cnnc1SCC(=O)Nc1ccc(C(N)=O)cc1 4933121 NNQCKJQBJYSJSN-UHFFFAOYSA-N 291.336 0.645 0 40 CCAB C[C@@H](NCCCN1CCCC1=O)C(=O)NCc1ccco1 7985188 HRLKQPUZBRQNSC-GFCCVEGCSA-N 293.367 0.886 0 40 CCAB Cc1cc(N2CCN(CCO)CC2)nc(-c2ccncc2)n1 68873733 PPPNBXAKGJRPQS-UHFFFAOYSA-N 299.378 0.961 0 40 CCAB Cc1ccccc1CNC(=O)Cn1ccc(=O)[nH]c1=O 8367297 YJJJFFCTCDKOJP-UHFFFAOYSA-N 273.292 0.161 0 40 CCAB O=C(O)CCN(C[C@H]1CCCO1)C(=O)[C@@H]1CCCO1 71729815 DFVJFCLEOWXIEO-MNOVXSKESA-N 271.313 0.648 0 40 CCAB CC(C)(C)SCC(=O)N1CCO[C@@H](C(N)=O)C1 72050534 JVAMSOBAMCMGKF-MRVPVSSYSA-N 260.359 0.231 0 40 CCAB O=C(NCC(F)F)N1CCCN(C(=O)C2CC2)CC1 97103224 LGBDICKQSLXVKM-UHFFFAOYSA-N 275.299 0.905 0 40 CCAB C[C@H](CO)CNC(=O)CN(C)C(=O)OC(C)(C)C 95418226 BFMLLJYVMPEJKI-VIFPVBQESA-N 260.334 0.598 0 40 CCAB O=C(NCc1ccncc1)NC[C@H]1CCCS1(=O)=O 95419125 UQUSZXBFJIKFFC-LLVKDONJSA-N 283.353 0.458 0 40 CCAB Cc1noc([C@H](NCCCNS(C)(=O)=O)C(C)C)n1 95987486 NCEJYCYUQUDWKL-SNVBAGLBSA-N 290.389 0.604 0 40 CCAB CNC(=O)CN1CCN(C(=O)CSC(C)(C)C)CC1 75568082 AELOIWCCYQLVJP-UHFFFAOYSA-N 287.429 0.408 0 40 CCAB O=C(OCc1ccccc1)N1CCNC[C@@H]1CO 39952226 DUSWOUMCIHZHBH-GFCCVEGCSA-N 250.298 0.589 0 40 CCAB O=C1N[C@]2(CCSC2)c2nnnn2-c2ccccc21 35606502 RWRSWLCHYUNHDZ-LBPRGKRZSA-N 273.321 0.738 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N[C@@H](C)c1ccccc1 38488395 USVLWSKSSBUVKP-VIFPVBQESA-N 287.319 0.792 0 40 CCAB Cc1cccc(NC(=O)C2CN(C(=O)c3cnccn3)C2)n1 70808849 AQVAKJMFRLDIQC-UHFFFAOYSA-N 297.318 0.891 0 40 CCAB CN(C)C(=O)N1CCC(C(=O)Nc2nncs2)CC1 48031324 IQBSTUCRZQNTLG-UHFFFAOYSA-N 283.357 0.870 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(CN)CN 218397735 SLCOTDBYPMEJOA-QWRGUYRKSA-N 272.345 0.240 0 40 CCAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)O)cc2)C1=O 41195095 LHIVLPLYBSJQGA-ZETCQYMHSA-N 269.278 0.697 0 40 CCAB C[S@](=O)CCNC(=O)N1CCSC(C)(C)C1 83653788 RNOVCJHJFOCBCX-MRXNPFEDSA-N 264.416 0.902 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(CCO)CC1 47916026 FLEJIURJXMPQJF-KGLIPLIRSA-N 283.416 0.291 0 40 CCAB Cc1noc(CN2C(=O)c3ccccc3S2(=O)=O)n1 44895715 OEKCIRVHJSNJEN-UHFFFAOYSA-N 279.277 0.723 0 40 CCAB O=C(NCCc1cncnc1)[C@H]1COc2ccccc2O1 225588244 IPSYCBDXAUNSIK-CQSZACIVSA-N 285.303 0.975 0 40 CCAB CCCn1c(N2C(=O)c3ccccc3C2=O)cc(=O)[nH]c1=O 43722144 QVWAYFXXKLWBHB-UHFFFAOYSA-N 299.286 0.747 0 40 CCAB C[C@@H]1N(C)C(=O)COC12CCN(Cc1nccn1C)CC2 96201501 FMWXIEKDKXLVCX-LBPRGKRZSA-N 292.383 0.632 0 40 CCAB CNC(=O)C[C@H]1C[C@H]2CN(C(=O)N3CCCC3)C[C@H]2O1 96218082 BBXFSRFOFYFCKW-QJPTWQEYSA-N 281.356 0.428 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1 96186558 RDCWHHKVJIQCIC-DCAQKATOSA-N 281.381 0.963 0 40 CCAB CC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(C(N)=O)CC[C@@H]21 96185715 MNUYGFYONBTNKG-AGIUHOORSA-N 291.355 0.273 0 40 CCAB COCc1cc(=O)n(C)c(N2CCC[C@H](C(=O)O)C2)n1 96516813 LGPLWQHSWORPGV-VIFPVBQESA-N 281.312 0.228 0 40 CCAB CNC(=O)C[C@@H]1CO[C@@H]2CN(C(=O)N3CCCC3)C[C@H]12 96215709 LMABNNSLFIYHOI-IJLUTSLNSA-N 281.356 0.285 0 40 CCAB CO[C@H]1CCOC2(C1)CN(C(=O)c1ncccn1)C2 247938869 HRNCVOSBSURVRF-JTQLQIEISA-N 263.297 0.497 0 40 CCAB Cn1nc(CNC(=O)CN2C(=O)CCC2=O)cc1C1CC1 96099294 ZMMWMDVSCWLYAX-UHFFFAOYSA-N 290.323 0.063 0 40 CCAB COC(=O)N1CCC(CNC(=O)c2cn(C)nn2)CC1 96120361 LBELKCJGPPGICN-UHFFFAOYSA-N 281.316 0.023 0 40 CCAB COCCN1CC[C@@H]2CN(C(=O)C3CC(F)C3)C[C@H]2C1=O 585107832 KEVOMDAYUUUBIM-IKWCTNDRSA-N 298.358 0.688 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)N1CCOC[C@@H]1C(=O)O 88375889 IHCJDCAWLODMOD-GFCCVEGCSA-N 295.339 0.282 0 40 CCAB Cn1nc(CNS(=O)(=O)C2CC2)cc1C1CC1 96099349 BSVZMOVRAYCIBC-UHFFFAOYSA-N 255.343 0.879 0 40 CCAB CCCN(CC(=O)N(C)C)C[C@@H](O)C(F)(F)F 96012934 UNLMUBMCFOAVJA-MRVPVSSYSA-N 256.268 0.710 0 40 CCAB Cc1ccccc1C[C@]1(CO)CN(C2COC2)CCO1 1615156134 LKJSVXRLSOHFRX-MRXNPFEDSA-N 277.364 1.000 0 40 CCAB CCS(=O)(=O)NC[C@H]1CC(=O)N(c2ccccc2)C1 8736723 XBQLGCJBNLXWDL-LLVKDONJSA-N 282.365 0.979 0 40 CCAB OCCNC(=S)Nc1ccc2nsnc2c1 13572296 QZOVVBKZJKTXLY-UHFFFAOYSA-N 254.340 0.970 0 40 CCAB C[C@@H](N)C(=O)N(CCN(C)C)Cc1cccs1 157403608 SAPGMSGFKBGELV-SNVBAGLBSA-N 255.387 0.986 0 40 CCAB O=C(N[C@@H]1CCCN(C[C@@H]2COCCO2)C1)C1CC1 1889077203 HMNCXCHEVVSHBU-CHWSQXEVSA-N 268.357 0.392 0 40 CCAB Cc1nn(CN2CCOCC2)c(=O)c2ccccc12 29654811 FYBKLIJMOVVYKB-UHFFFAOYSA-N 259.309 0.995 0 40 CCAB CC(C)C(=O)NCCN1c2ccccc2N(C)S1(=O)=O 240122474 VZMWUENVSUOOOG-UHFFFAOYSA-N 297.380 0.960 0 40 CCAB CO[C@H]1CCN(C(=O)c2nc3c(o2)CCNC3)C1 2056226538 UEMBOYBGEJHKMO-QMMMGPOBSA-N 251.286 0.181 0 40 CCAB NC(=O)CNC(=O)c1ccnc(OCC2CCOCC2)c1 253472715 OOXZGDJZAFNFNX-UHFFFAOYSA-N 293.323 0.102 0 40 CCAB COc1cc(C(=O)N2C[C@H]3C[C@H](C)O[C@H]3C2)on1 1565551330 CMUZMWWQYXDZJP-XKSSXDPKSA-N 252.270 0.933 0 40 CCAB NC(=O)CSc1nc(=O)cc(N)n1-c1ccc(F)cc1 6721563 WGXOOYOFSIOBCF-UHFFFAOYSA-N 294.311 0.531 0 40 CCAB CN1CCN(c2c(NCc3ccco3)c(=O)c2=O)CC1 101674424 ZKNXOEAKROGUOJ-UHFFFAOYSA-N 275.308 0.240 0 40 CCAB COC(=O)c1nnn(-c2nonc2N)c1C(C)(C)C 34768 QRHXGSWMZNLUNV-UHFFFAOYSA-N 266.261 0.317 0 40 CCAB Cc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1C 558146 UPXORLIRXPZENW-UHFFFAOYSA-N 290.352 0.954 0 40 CCAB O=C(COC[C@@H]1CCCO1)N1CCC[C@H](n2cncn2)C1 75604448 KGOIFHUSVHFBBR-STQMWFEESA-N 294.355 0.637 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)NCc1ccccc1Cl 33026988 FUQRRBONGBLFRA-SNVBAGLBSA-N 295.726 0.944 0 40 CCAB Cn1ncc(N2CCC(C(N)=O)CC2)c(Cl)c1=O 6663329 TUKOLENWEZUOPT-UHFFFAOYSA-N 270.720 0.135 0 40 CCAB Cc1cc(C)c2c(c1)/C(=C1/NC(=S)NC1=O)C(=O)N2 100789577 OXCWWHNMJOWRKT-NTMALXAHSA-N 273.317 0.971 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2C)CCO1 97081845 XVGIAIJTJQKOGP-LBPRGKRZSA-N 280.299 0.721 0 40 CCAB Cn1c(=O)c2[nH]c(CCc3ccncc3)nc2n(C)c1=O 8616168 DVOCUEKQZYKJEU-UHFFFAOYSA-N 285.307 0.141 0 40 CCAB CCN1C(=O)C(=O)N(CC(=O)c2ccc(C)cc2)C1=O 8707504 PONOGHCIUYLIAK-UHFFFAOYSA-N 274.276 0.988 0 40 CCAB CC[C@@H](CO)NC(=O)c1nc(-c2cccnc2)no1 12407367 HSALJQVPEHJTAT-VIFPVBQESA-N 262.269 0.632 0 40 CCAB C[C@H](NCc1cncn1C)[C@@H](C)N1CCOCC1 105500314 TZVCTZRHOJSOLQ-NWDGAFQWSA-N 252.362 0.619 0 40 CCAB NC(=O)CC[C@@H](NC(=O)c1ccc(F)cc1)C(=O)O 3252605 KCUJDSOLGULFAG-SECBINFHSA-N 268.244 0.274 0 40 CCAB in-vitro C[C@@H](CNS(C)(=O)=O)OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 107362688 UABWBWNTSIGVLH-XWLWVQCSSA-N 275.370 0.904 0 40 CCAB OCCN1CCN(C[C@@H](O)c2ccccc2F)CC1 57556199 DWIGZKFZRGTXJJ-CQSZACIVSA-N 268.332 0.469 0 40 CCAB CCNC(=O)CN(c1ccccc1C)S(C)(=O)=O 22273059 YBLMQMZBKBIFHJ-UHFFFAOYSA-N 270.354 0.897 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)NNc1ncccn1 44715946 HKLSSBGUAFLQDX-UHFFFAOYSA-N 296.290 0.399 0 40 CCAB Cc1nccc(C(=O)N2CCO[C@H](c3nc(C)n[nH]3)C2)n1 76045133 DUURGPIABXPMEA-NSHDSACASA-N 288.311 0.425 0 40 CCAB Cc1cc(CN(C)C[C@@H](O)COC[C@@H]2CCCO2)no1 58308293 NVVWOHLFDIIPGC-KGLIPLIRSA-N 284.356 0.971 0 40 CCAB C[C@@H](C(=O)NCCCN1CCCCCC1=O)n1cncn1 45197134 WIQSFCRFOWXWGW-LBPRGKRZSA-N 293.371 0.748 0 40 CCAB O=C1CC[C@@H](C(=O)NCCOc2ccc3c(c2)OCO3)N1 48302953 VJILGJMHYWGDAE-JTQLQIEISA-N 292.291 0.189 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CCNS(C)(=O)=O 49067214 GVJQBMBOCZEYGI-UWVGGRQHSA-N 262.375 0.621 0 40 CCAB COCCc1noc(CNCCn2cc(C)cn2)n1 69979532 MLCGJSDXJPOSDI-UHFFFAOYSA-N 265.317 0.553 0 40 CCAB CCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@H]3C1=O 4044169 HTEJZFBCGKMFRG-YAMSLAJTSA-N 265.309 0.742 0 40 CCAB biogenic CCc1nc(CN2CCO[C@H](CN(C)C)C2)no1 69815906 TVVDOHBLIPNCAJ-SNVBAGLBSA-N 254.334 0.394 0 40 CCAB CCN1C[C@@H](C(=O)N[C@H](C)Cn2ccnc2)CC1=O 65390741 QKBZOEVLHKKABX-MNOVXSKESA-N 264.329 0.256 0 40 CCAB COCCNS(=O)(=O)c1ccsc1C(=O)OC 15423686 TVLQSBOVCZNLQB-UHFFFAOYSA-N 279.339 0.459 0 40 CCAB C[C@@H]1CC[C@H](C(N)=O)CN1S(=O)(=O)c1cccnc1 72002532 DZJUYXFFYVWHSF-ZJUUUORDSA-N 283.353 0.356 0 40 CCAB CCOC(=O)C1=C(C)N=C(NN)N[C@@H]1c1ccccc1 408732280 TVQPASCRZGLQQK-GFCCVEGCSA-N 274.324 0.987 0 40 CCAB c1nc(N2CCC[C@@H](c3nc[nH]n3)C2)c2cn[nH]c2n1 79015474 ULLYSWSDVODMHN-MRVPVSSYSA-N 270.300 0.855 0 40 CCAB C[C@@H](c1ccccc1)[C@@H](CO)NS(=O)(=O)N(C)C 95972875 QDCGPGAPRSEJAJ-CMPLNLGQSA-N 272.370 0.547 0 40 CCAB CCSCCN[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 89275272 HSLOPQLSLBQYCW-NWDGAFQWSA-N 292.470 0.591 0 40 CCAB C[C@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)c1ccccn1 89909919 GJXBHHLSOJVHCP-WDEREUQCSA-N 297.380 0.971 0 40 CCAB COc1ccccc1NC(=O)C[C@@H](NCCN)C(=O)O 32573517 QHQQCQNXCPFTSM-SNVBAGLBSA-N 281.312 0.025 0 40 CCAB CCOC(=O)c1c(C)nn2c1ncc1c(=O)n(N)ccc12 40397951 LJRGWNHCWXBEQL-UHFFFAOYSA-N 287.279 0.243 0 40 CCAB C[C@@H]1OCC[C@@H]1NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1 195549927 CKOCENJACXPUIT-BJDJZHNGSA-N 256.346 0.389 0 40 CCAB COc1cncc(O[C@H]2CCN(C(=O)c3ccno3)C2)n1 225391432 OHFXUSQWCCZUTL-VIFPVBQESA-N 290.279 0.767 0 40 CCAB CCCCN(C)C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O 514289727 ZNLQFPZOBLUJGU-RWMBFGLXSA-N 270.373 0.373 0 40 CCAB biogenic,in-vitro CN(C)C(=O)[C@@H]1CCCCN1[C@@H](CN)C(F)(F)F 96529451 RZDGNRCXYYIABA-IUCAKERBSA-N 267.295 0.819 0 40 CCAB CC[C@@H]1CN(C(=O)C(C)(C)COC)CCN1C[C@H](C)O 330457172 OFBXYFYDHXENDW-QWHCGFSZSA-N 286.416 0.963 0 40 CCAB O=C1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]2N1CC1CC1 96081593 IBXDDOXMHUCDMK-VXGBXAGGSA-N 292.314 0.442 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H]3C2)cc1 90322103 MMNNNQOEOZATAL-TXEJJXNPSA-N 266.366 0.835 0 40 CCAB Cc1cc(=O)c(OCC(=O)NCCc2nccs2)c[nH]1 95474713 HQVZYRDXFVFUHE-UHFFFAOYSA-N 293.348 0.878 0 40 CCAB COC(=O)CN1CCNC(=O)[C@@H]1c1ccccc1Cl 96502311 YKMNAYRMFIHOLS-LBPRGKRZSA-N 282.727 0.986 0 40 CCAB Cn1ncnc1CNC(=O)N[C@H]1CC(C)(C)OC1(C)C 96496939 SIQNZPNWAWYFTJ-VIFPVBQESA-N 281.360 0.960 0 40 CCAB COc1ccc([C@@H](C)CCNC(=O)Cn2cnnn2)cc1 96423385 XLLVCXOJSNPAHF-NSHDSACASA-N 289.339 0.992 0 40 CCAB O=C(c1ccno1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96184810 UGWMHRFNUCNELG-MNOVXSKESA-N 285.307 0.958 0 40 CCAB CC(C)[C@H](N)C(=O)N1CCC(Cn2ccnn2)CC1 97234151 KRSSXWSRXXPFGL-LBPRGKRZSA-N 265.361 0.500 0 40 CCAB NC1CCN(c2cc(C3CC3)nc3ncnn23)CC1 96515958 NNZJVXBSLWEJKE-UHFFFAOYSA-N 258.329 0.929 0 40 CCAB CNC(=O)[C@@H]1CCCN([C@H](CN)C(F)(F)F)C1 242750486 ZOMAYVSAGWWQNG-HTQZYQBOSA-N 253.268 0.334 0 40 CCAB O=C(c1cccc(O)n1)N1CCO[C@H](c2cnccn2)C1 257299225 RPEBPVFMPAUZBC-LBPRGKRZSA-N 286.291 0.791 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2cnc(C)cn2)[C@H]1O 257341796 ZMAAZUDSEKDKQH-YUSALJHKSA-N 265.313 0.443 0 40 CCAB CC1(C)C[C@@H]2CN(C(=O)[C@@H](N)CCC(=O)O)CC[C@@H]2O1 585286323 WIYKKWHXUWHZDG-VWYCJHECSA-N 284.356 0.595 0 40 CCAB C[C@H]1CCCCN1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 43808974 XRDBLPKXVPQHSN-AEZGRPFRSA-N 291.351 0.498 0 40 CCAB CNC(=O)[C@H]1CCCN1C(=O)CC(C)(C)CC(=O)O 61827105 QZOMOXMXSWFGEJ-SECBINFHSA-N 270.329 0.614 0 40 CCAB COc1ccc(NC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cn1 65399550 RTWFXULPWDZSHA-SNVBAGLBSA-N 299.352 0.741 0 40 CCAB O=c1[nH]nc(CS(=O)(=O)c2ncccc2Cl)[nH]1 97373471 XKCORBKPCRGZLY-UHFFFAOYSA-N 274.689 0.120 0 40 CCAB CCCN(C(=O)NC1CC1)[C@@H]1CCS(=O)(=O)C1 95444204 FCCNJQBDWDDUPG-SNVBAGLBSA-N 260.359 0.758 0 40 CCAB O=C(N[C@H]1CCSC1=O)c1cc2c(nn1)CCC2 1888847472 HNIRALHJOFBULZ-VIFPVBQESA-N 263.322 0.727 0 40 CCAB COCCNS(=O)(=O)c1ccc(OC)c(N)c1 11736979 DYXLXTSFCBEYAJ-UHFFFAOYSA-N 260.315 0.202 0 40 CCAB CNc1ncccc1CN1CCO[C@](C)(C(N)=O)C1 19746897 WYTVITOEELSPDK-ZDUSSCGKSA-N 264.329 0.200 0 40 CCAB CC(=O)N1CC[C@@H](Oc2cncc(N(C)C)n2)C1 225399513 FEZCBTUBEVBYOE-SNVBAGLBSA-N 250.302 0.542 0 40 CCAB COc1nccnc1O[C@@H]1CCN(S(=O)(=O)C2CC2)C1 225390783 GHYXQCOGNNDVGB-SECBINFHSA-N 299.352 0.431 0 40 CCAB O=C(O)/C=C/C(=O)NCCNC(=S)Nc1ccccc1 3002897 BWSVSYMGZWMCJF-VOTSOKGWSA-N 293.348 0.730 0 40 CCAB CC(C)(C)NC(=O)CNC1=NS(=O)(=O)c2ccccc21 9364048 JQVSJKKKVNHCNR-UHFFFAOYSA-N 295.364 0.640 0 40 CCAB Cc1cc(N2CCN(c3cnccn3)CC2)nc(N(C)C)n1 1889078137 RLUZOBVEZJZFLP-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB O=C(c1c[nH]c(=O)[nH]1)N1CC[C@H](Oc2ccccn2)C1 238809843 AARBCWDRGMAIME-VIFPVBQESA-N 274.280 0.392 0 40 CCAB CC(C)CN1C[C@H]2C(=O)NC3(CCNCC3)[C@H]2C1 2056225611 TULZWGMMOPHICL-NEPJUHHUSA-N 251.374 0.442 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)[C@H]3CCOC3)C[C@@H]2C1=O 1565554096 JYNWTQVPXCLQMW-XQQFMLRXSA-N 280.368 0.596 0 40 CCAB CCN1CCNC(=O)C12CCN(C(=O)C1(F)CCC1)CC2 1565549210 OGUNWMZGTYRYFW-UHFFFAOYSA-N 297.374 0.692 0 40 CCAB COCCNC(=O)[C@H]1CN(C(C)C)C[C@H]2OCC[C@H]21 2055746230 CYHFLNSGPKRRGV-RWMBFGLXSA-N 270.373 0.494 0 40 CCAB O=C(NC1CC1)[C@H]1CN(C(=O)C2CC2)C[C@H]2OCC[C@H]21 2055747090 GCLADNBVILQSTC-RWMBFGLXSA-N 278.352 0.539 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)c1cccnc1 2055731803 XPTNSDUBIIERHZ-SNVBAGLBSA-N 273.292 0.849 0 40 CCAB COCCNC(=O)NCC1CCN(CCOC)CC1 38583091 YRPFQYUAQWCYMN-UHFFFAOYSA-N 273.377 0.290 0 40 CCAB CC(C)c1ccc(OC[C@H](O)CN(CCO)CCO)cc1 2272842 HQUGCCLHWWKUBN-OAHLLOKOSA-N 297.395 0.836 0 40 CCAB biogenic N[C@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)O 20112424 SAQLLHDEEMZENJ-SECBINFHSA-N 259.198 0.319 0 40 CCAB biogenic O=C1CN(C(=O)c2nc(-c3cccs3)no2)CCN1 20722497 WIWPRXSIELBTLH-UHFFFAOYSA-N 278.293 0.370 0 40 CCAB CCN(CC)c1nc(NC(C)=O)nc(N(C)C)n1 243661 SWBYHBHFDBNDIT-UHFFFAOYSA-N 252.322 0.742 0 40 CCAB CC(=O)OC[C@H]1CN2C[C@@]1(c1ccccc1)C(=O)NC2=O 1563811 MDPLXPKSWGWVRB-DOMZBBRYSA-N 288.303 0.669 0 40 CCAB O=C(O)c1ccc(N[C@@H]2C[C@H](O)[C@H](CO)O2)cc1 4798299 ZFOZOHFLDHCIFA-DCAQKATOSA-N 253.254 0.265 0 40 CCAB CCn1nc(C)c2[nH]c(=O)n(Cc3ccco3)c(=O)c21 102923599 DYCVJGOBHDQTBT-UHFFFAOYSA-N 274.280 0.856 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)Cc1c(C)nn(C)c1C 22318264 AWHDAXUVMPNVCL-SECBINFHSA-N 266.345 0.220 0 40 CCAB CC(C)Oc1ccc(C(=O)N[C@H](CO)C(=O)O)cc1 873846 WZVNTXRARUSIKN-LLVKDONJSA-N 267.281 0.649 0 40 CCAB CSC1(SC2=NCCN2)SC2(NCCN2)S1 22912970 XCQBEENDHMMMRU-UHFFFAOYSA-N 294.496 0.937 0 40 CCAB in-vitro COC[C@@H](C)NC(=O)CCn1cnc2sccc2c1=O 23178086 FFJYUYQXQLIHFC-SECBINFHSA-N 295.364 0.999 0 40 CCAB CCOc1ccc(CC(=O)N2CCO[C@H](C(=O)O)C2)cc1 43702171 PQNANSALZHVNNQ-ZDUSSCGKSA-N 293.319 0.940 0 40 CCAB O=C(O)CCCNS(=O)(=O)c1ccccc1F 1795923 OTZJFZYUQDDJJM-UHFFFAOYSA-N 261.274 0.969 0 40 CCAB CCNC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O 2481260 MFYTZZNYIQEQMJ-JTQLQIEISA-N 270.354 0.977 0 40 CCAB CCS(=O)(=O)NCCCN1C[C@H](C)O[C@H](C)C1 48333443 YMMUGTQWXCNILP-PHIMTYICSA-N 264.391 0.425 0 40 CCAB O=C(c1ccccn1)N1CCN(c2ncccn2)CC1 2571151 DEPUEBZNAGUENV-UHFFFAOYSA-N 269.308 0.834 0 40 CCAB Cc1cccc(C(=O)OCCNS(C)(=O)=O)c1 69815884 VQYXMCPORFOWCU-UHFFFAOYSA-N 257.311 0.701 0 40 CCAB Cc1noc(C)c1C(=O)OCc1nc(N)nc(N(C)C)n1 9112755 ZNZFVCFOOKEVCI-UHFFFAOYSA-N 292.299 0.482 0 40 CCAB COCCN1C[C@@H](C(=O)N2CCOCC2(C)C)CC1=O 68379824 XZDKFWAAUWPDGZ-NSHDSACASA-N 284.356 0.119 0 40 CCAB CC(CO)(CO)NC(=O)Nc1cc(F)ccc1F 71778351 KSRUGYLFWMIRCL-UHFFFAOYSA-N 260.240 0.830 0 40 CCAB CN1CCO[C@H](C(=O)N(C)c2ccc3c(c2)CCO3)C1 95415971 KRTFSPOEFRXLES-AWEZNQCLSA-N 276.336 0.915 0 40 CCAB CCOCCN1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1 84801338 GHTZVIWEPYKAJB-GXFFZTMASA-N 269.345 0.333 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CCc1ccco1 88373463 VECQTOBRQLFCMX-JTQLQIEISA-N 253.254 0.524 0 40 CCAB NS(=O)(=O)C[C@@H]1CCCN1C(=O)NC1CCCCC1 95942734 NBVOEURSRCOESM-NSHDSACASA-N 289.401 0.782 0 40 CCAB CCN(C(=O)c1cc(S(=O)(=O)N(C)C)cn1C)C1CC1 95994748 VSUGEKDJVBKVNT-UHFFFAOYSA-N 299.396 0.900 0 40 CCAB COc1ccc(C2=NN(CC(=O)O)C(=O)[C@@H]3C[C@@H]23)cc1 217834920 ONCAUCMSFLMWEJ-GHMZBOCLSA-N 274.276 0.962 0 40 CCAB COc1cc2c(cc1OC)[C@H](C(CO)CO)NCC2 32099026 JAMRPMDONPSTSF-AWEZNQCLSA-N 267.325 0.491 0 40 CCAB NC(=O)CN1CCC[C@H](c2cncc(-n3ccnc3)n2)C1 72355645 YMTKUIWBICRZRK-NSHDSACASA-N 286.339 0.327 0 40 CCAB Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)nn1 38489079 NCIDKLIRQOEMJN-UHFFFAOYSA-N 272.312 0.173 0 40 CCAB Cn1cc(CN2CCC[C@@H]2CCNS(C)(=O)=O)cn1 72367998 FAUUTJQLKVLIPC-GFCCVEGCSA-N 286.401 0.324 0 40 CCAB Cc1noc(C)c1CCCNC(=O)N[C@@H]1CCN(C)C1=O 84890496 SRIUJZULRXAYCN-GFCCVEGCSA-N 294.355 0.754 0 40 CCAB O=C(O)CC[C@H]1NC(=S)N(Cc2ccco2)C1=O 225783327 ZOLKOTBHHMAQPC-MRVPVSSYSA-N 268.294 0.730 0 40 CCAB CCCNS(=O)(=O)c1cnc(NC(C)=O)s1 223810033 JGWXSKQGKIQFDG-UHFFFAOYSA-N 263.344 0.790 0 40 CCAB O=c1[nH]cc(I)c2nccn12 238580248 QYBVGWFSIYHZEG-UHFFFAOYSA-N 261.022 0.627 0 40 CCAB Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1 90166467 XYGZRKXUXAMXOE-CABZTGNLSA-N 263.297 0.947 0 40 CCAB CN(C)C[C@H]1OC[C@@H]2CCN(S(=O)(=O)C3CC3)C[C@H]12 96083117 ZSFFDHJFTBOOGR-WCFLWFBJSA-N 288.413 0.377 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CN)cc1 242687709 URMSPROJNFYYJP-UPJWGTAASA-N 268.382 0.416 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(Cc2ccnn2C(C)C)C1 257218524 DDLCADNXBVJIGF-CYBMUJFWSA-N 293.415 0.574 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H]1O 585182253 UWRBLLVPTUXEBT-CHWSQXEVSA-N 274.324 0.310 0 40 CCAB CCCNC(=O)[C@@H](Cc1ccccc1)n1cnnn1 44872247 QFYPCCQLPFKOGZ-GFCCVEGCSA-N 259.313 0.983 0 40 CCAB Cc1cnn(C[C@H](C)NCC(=O)N2CCO[C@@H](C)C2)c1 69779147 KSQNKKPTZYCAMQ-STQMWFEESA-N 280.372 0.417 0 40 CCAB CC(=O)N1CC(C(=O)N2CCN(C3CCCCC3)CC2)C1 70815407 DXJBUFGXOJQUDK-UHFFFAOYSA-N 293.411 0.942 0 40 CCAB CNc1ccc(Nc2ncnc3c2cnn3CCO)cn1 97200323 XTMCMCIJGNALOU-UHFFFAOYSA-N 285.311 0.999 0 40 CCAB O=C(NCCO)C(=O)Nc1ccc(F)c(Cl)c1 5251081 GQONNGACBBWLAZ-UHFFFAOYSA-N 260.652 0.526 0 40 CCAB O=S(=O)(NO)c1ccc(I)cc1 5570003 YNOGLIGOUAHYJD-UHFFFAOYSA-N 299.089 0.959 0 40 CCAB CCOC(=O)C[C@]1(c2ccccc2)NC(=O)NC1=O 5716991 MOOYUXURIHQXOJ-CYBMUJFWSA-N 262.265 0.675 0 40 CCAB O=C(O)CNC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 5997902 NFIMAMRWMUEMAT-VHSXEESVSA-N 291.307 0.062 0 40 CCAB O=C(N1CCOCC1)N1CC[C@@H](Oc2ncc(F)cn2)C1 407947153 XVICSYCBTBGERY-LLVKDONJSA-N 296.302 0.521 0 40 CCAB Cc1nccc(O[C@H]2CCN(C(=O)c3cn(C)nn3)C2)n1 585147156 QIOHPHXYRLKJBG-JTQLQIEISA-N 288.311 0.207 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)c3ccncc3)C[C@@H]21 2037983666 BPQPVISCFCRUCE-STQMWFEESA-N 289.335 0.401 0 40 CCAB CC(=O)OCC(=O)NC[C@@H](O)c1ccc2c(ccn2C)c1 252490878 LDSWPRXHOMQTSA-CQSZACIVSA-N 290.319 0.891 0 40 CCAB O=C(/C=C/c1cccs1)N1CC(N2C(=O)COC2=O)C1 253475374 RXUILNZUDJDQKN-ONEGZZNKSA-N 292.316 0.951 0 40 CCAB Cc1ccc(CNC(=O)CNC(=O)c2ccc(=O)[nH]c2)cc1 42384797 CABIMPVJHFNDLL-UHFFFAOYSA-N 299.330 0.730 0 40 CCAB CCS(=O)(=O)c1ccc(N2CCN(CCO)CC2)cc1 40452400 AUUADCNLSREBJH-UHFFFAOYSA-N 298.408 0.595 0 40 CCAB O=C(CCNC(=O)c1ncccc1O)Nc1ccncc1 69600450 IQCWETBOGPUXQF-UHFFFAOYSA-N 286.291 0.941 0 40 CCAB CN1N=C(C(=O)NCCc2cccnc2)CCC1=O 29652266 ZTZVQAQYXAIBDA-UHFFFAOYSA-N 260.297 0.349 0 40 CCAB O=C1CSC(SCCCS(=O)(=O)O)=N1 3160908 NXOXTGYBZPKUCW-UHFFFAOYSA-N 255.342 0.627 0 40 CCAB OC[C@@H](O)[C@H](O)[C@@H](O)C(c1ccccc1)c1ccccc1 4962310 JVGNUGXWTRLOLK-PVAVHDDUSA-N 288.343 0.894 0 40 CCAB CCOP(=O)(NC(=S)N1CC1)NC(=S)N1CC1 6403971 YKYLIVMHIZPRCF-UHFFFAOYSA-N 294.342 0.511 0 40 CCAB CC(C)CCNC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 7667238 SOAGYOZFTNCCPS-UHFFFAOYSA-N 297.380 0.646 0 40 CCAB CC(C)CNC(=O)CN1CCN(Cc2ccccn2)CC1 21841397 OVHNNIXGFZQKQG-UHFFFAOYSA-N 290.411 0.971 0 40 CCAB O=CN1CCN(S(=O)(=O)Cc2ccccc2F)CC1 10284910 DRGULBYNSOAHOF-UHFFFAOYSA-N 286.328 0.430 0 40 CCAB CC(C)[C@H](NC(=O)c1cccc(C(=O)O)n1)C(N)=O 224728972 RXQURQICTGCCCT-VIFPVBQESA-N 265.269 0.020 0 40 CCAB CN1C(=O)c2ccc(C(=O)Nc3nc[nH]n3)cc2C1=O 23141272 NUDBDHHEAQXFJY-UHFFFAOYSA-N 271.236 0.283 0 40 CCAB Cc1ccn2cc(C(=O)N3CCC(C(N)=O)CC3)nc2c1 23170980 NKGCDXCCFWXAOT-UHFFFAOYSA-N 286.335 0.980 0 40 CCAB Cn1cncc1CNC[C@@H]1CN(C2CC2)CCO1 106379589 CXWXLHXICTYHMA-CYBMUJFWSA-N 250.346 0.373 0 40 CCAB CN(C)c1ccc(C(=O)N[C@H]2CCCCNC2=O)cn1 56977264 CVLXRTOXPGMUIP-NSHDSACASA-N 276.340 0.546 0 40 CCAB CN(C)C(=O)COc1cc(C(=O)N2CCCCC2)nn1C 57312713 JFIZUZRHNRFKEY-UHFFFAOYSA-N 294.355 0.513 0 40 CCAB CCCNc1ncc(CNCCOCCO)cn1 62717712 CSIPRMKFNOVGSP-UHFFFAOYSA-N 254.334 0.397 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)Nc2cn[nH]c2)C1 48301242 DFSZJCMMMBSMGK-GFCCVEGCSA-N 281.360 0.888 0 40 CCAB CCCCNC(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 48325178 FORBIYSHIKARHD-NSHDSACASA-N 291.417 0.757 0 40 CCAB COC(=O)CNC(=O)COC(=O)c1cc(C)cc(C)c1 3437262 PRGYAIWACNUPIF-UHFFFAOYSA-N 279.292 0.749 0 40 CCAB COC(=O)CNC(=O)CCN1CCO[C@@H]2CCCC[C@@H]21 69899028 LUHLDCGYGQPPIW-NWDGAFQWSA-N 284.356 0.309 0 40 CCAB CN(CCS(C)(=O)=O)[C@@H]1CCCN(c2cccnn2)C1 69950964 GPVIEURBOXEHDP-GFCCVEGCSA-N 298.412 0.422 0 40 CCAB Nc1cccc(C(=O)N2CC[C@H](N3CCCC3)C2)n1 62984908 ZHODESDKSGVJIK-NSHDSACASA-N 260.341 0.974 0 40 CCAB O=C(O)CCNC(=O)Cc1ccc2c(c1)OCO2 82555441 BAWAUEREQLIBRM-UHFFFAOYSA-N 251.238 0.549 0 40 CCAB COCCn1nc(C(=O)Nc2ncccc2O)ccc1=O 49573786 FJMVWNQSAIPLGP-UHFFFAOYSA-N 290.279 0.243 0 40 CCAB O=C(CN1CCOCC1)Nc1cccc2nsnc12 19077108 VXDURRAQQDYAFW-UHFFFAOYSA-N 278.337 0.962 0 40 CCAB CCOC(=O)NCCC(=O)N1CCC(N(C)C)CC1 65517446 XQVATIGUPTWZMB-UHFFFAOYSA-N 271.361 0.675 0 40 CCAB NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(C2CC2)C1 65538960 OCNNMGDEZZFSPI-SECBINFHSA-N 287.319 0.735 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@@H](C)c2nnc3n2CCC3)n1 65593337 PHKKERQEDMGLMK-NSHDSACASA-N 288.355 0.915 0 40 CCAB C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1 15443292 QLQXMRUTQDUJRB-SNVBAGLBSA-N 254.355 0.888 0 40 CCAB COC(=O)c1c(C)cccc1NCC(=O)N1CCNC1=O 9220878 RNRVUUZQUWABCQ-UHFFFAOYSA-N 291.307 0.745 0 40 CCAB Cc1cc(N(C)C)ccc1NC(=O)Cn1cn[nH]c1=O 96007105 ZBCMLZPJUMVYPA-UHFFFAOYSA-N 275.312 0.585 0 40 CCAB COc1cc(N)ccc1NC(=O)CN1CCOCC1 19735683 SGCAVIJMBLMXEW-UHFFFAOYSA-N 265.313 0.548 0 40 CCAB COc1ccc(OCCCNC(=O)[C@H]2CCC(=O)N2)cc1 69492749 FUDBCYVLJMXFIO-CYBMUJFWSA-N 292.335 0.859 0 40 CCAB Cc1cscc1C(=O)N1CCO[C@@H](C(=O)O)C1 94246465 YFLLZCRUNDSJLT-SECBINFHSA-N 255.295 0.982 0 40 CCAB O=C(NCCn1cccc1)N1CCC2(C1)OCCO2 84458055 BUYXNTDRNRXTPT-UHFFFAOYSA-N 265.313 0.647 0 40 CCAB Cc1c([C@@H](C)NS(=O)(=O)N2CCCC2)cnn1C 77762011 VEMWEYSEKKIDHQ-SECBINFHSA-N 272.374 0.720 0 40 CCAB Cc1ccccc1CCNC(=O)CN(C)[C@H](C)C(N)=O 95459819 FUSUBPSPGGHISR-GFCCVEGCSA-N 277.368 0.459 0 40 CCAB C[C@](O)(CNc1ncccc1F)CN1CCOCC1 95972043 BVRWRBGPSKYRDE-ZDUSSCGKSA-N 269.320 0.716 0 40 CCAB C[C@H]1CCC[C@@H]1OC[C@H](O)CN1CCN(CCO)CC1 22823112 CYSUXZOTEMFZIJ-ZNMIVQPWSA-N 286.416 0.162 0 40 CCAB CN(CC(=O)Nc1cc(F)ccc1F)S(C)(=O)=O 22606748 UWTJXJHDUHWMIS-UHFFFAOYSA-N 278.280 0.795 0 40 CCAB COC[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218543800 OTUJAIPKISDJAE-SRVKXCTJSA-N 273.329 0.680 0 40 CCAB Cc1ccc(C(=O)N2CCn3c(nnc3C3CC3)C2)c(=O)[nH]1 72373617 QQPQBGPCZCPXOE-UHFFFAOYSA-N 299.334 0.808 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H](c3cc(CO)[nH]n3)C2)n1 72364221 YEEAKHWCSDMVOH-SNVBAGLBSA-N 289.339 0.655 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(CN)CO)cc1 217988439 DTABIPZCLINBAH-VXGBXAGGSA-N 255.339 0.478 0 40 CCAB CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(C)(C)C)[C@H]2SC1 77270651 JLNXDMISSHNIAD-GMSGAONNSA-N 298.364 0.791 0 40 CCAB in-vitro Nc1cc(O)nn1S(=O)(=O)c1ccc(F)cc1 32935057 VJSZBWGSZVFUPY-UHFFFAOYSA-N 257.246 0.547 0 40 CCAB CC(C)(C)NC(=O)Cn1nc(-c2cccnc2)oc1=O 72373554 RIJJQXHKBUSPMB-UHFFFAOYSA-N 276.296 0.813 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)N(C)[C@@H]1C 71255572 LAYGCYSGPGGRFL-CKIJPRSSSA-N 285.340 0.637 0 40 CCAB NCCN1CC[C@@H](NC(=O)OCc2ccccc2)C1 79411349 WXNNDFRISMAHKB-CYBMUJFWSA-N 263.341 0.946 0 40 CCAB Cc1ccc(O[C@H]2CCN(C(=O)Cn3cccn3)C2)nn1 225426028 SGCMCKHPSWQJQA-LBPRGKRZSA-N 287.323 0.661 0 40 CCAB CCCc1noc(CN(CC(N)=O)CC(C)C)n1 46061068 PDNYVUWOXCWMMX-UHFFFAOYSA-N 254.334 0.965 0 40 CCAB Cc1ccnc(N2CCN(S(=O)(=O)C3CC3)CC2)n1 528119895 WYNIHHLEEAHDHG-UHFFFAOYSA-N 282.369 0.399 0 40 CCAB CCS(=O)(=O)N(C)Cc1ncc(C(=O)O)c(C)n1 223179265 CINBPLKNFJXQFY-UHFFFAOYSA-N 273.314 0.265 0 40 CCAB Cc1nccn1C[C@H]1CCCN1c1ccc(C(N)=O)nn1 225596905 MYZYMGHQPPTHBN-LLVKDONJSA-N 286.339 0.749 0 40 CCAB Cc1nnn2c1COC[C@H](CNCc1nccs1)C2 96199310 QBCFREARWJOXAB-SNVBAGLBSA-N 279.369 0.979 0 40 CCAB CN1C[C@H](CN2CCN(c3ccccn3)CC2)CC1=O 618256501 SQRAIBVJHOUBOU-CYBMUJFWSA-N 274.368 0.682 0 40 CCAB O=S(=O)(C1CC1)N1CC[C@@H]2[C@@H]1CCN2c1ncccn1 96110727 IBGJHNCCIOZFTI-NEPJUHHUSA-N 294.380 0.622 0 40 CCAB CCn1c(C)cc2nc(O)n(CC(=O)O)c(=O)c21 96515933 KHFVFUYWWGZYNR-UHFFFAOYSA-N 251.242 0.317 0 40 CCAB O=C([C@H]1CCCO1)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 96245042 LGRVFQDSYRZQNA-FRRDWIJNSA-N 278.352 0.492 0 40 CCAB COCC(=O)NC[C@H]1CN(C(C)C)Cc2ccnn21 248017241 SXNLDMWLFMMTCG-LBPRGKRZSA-N 266.345 0.411 0 40 CCAB O=C(NCc1ccc[nH]1)[C@H]1COCCN1CC(F)(F)F 252492187 MFIRHAOBPMUUSQ-SNVBAGLBSA-N 291.273 0.894 0 40 CCAB Nc1cccc([C@@H]2CN(CC3(O)CCOCC3)CCO2)n1 257296582 RDLABCRRVKJCTQ-ZDUSSCGKSA-N 293.367 0.579 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)CCCn2cccn2)[C@H]1O 257218044 DBQGHPRYODIRIQ-YRGRVCCFSA-N 281.356 0.708 0 40 CCAB Cn1cc(C(=O)N2CCC[C@](C)(C(N)=O)C2)cn1 257331369 XSOOMQOHGVUQDM-LBPRGKRZSA-N 250.302 0.148 0 40 CCAB O=C(C[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1O)N1CCCC1 585277401 WBHANMHBVZZIOW-RYUDHWBXSA-N 278.356 0.215 0 40 CCAB CCCN(Cc1cc(C)on1)[C@@H]1COC[C@@H](O)[C@H]1O 585291620 QTVLTKGFTVHNPU-UPJWGTAASA-N 270.329 0.316 0 40 CCAB CCn1cnnc1CNC(=O)Nc1cc(C)nn1C 47499223 OVMQGYXZYRUFRH-UHFFFAOYSA-N 263.305 0.662 0 40 CCAB CNc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)O 82575427 MCEVVSDGPAOYBH-UHFFFAOYSA-N 270.310 0.867 0 40 CCAB CCOCC(=O)N1CCC(Oc2cnccn2)CC1 85557141 CXMUOQJRGDKRAL-UHFFFAOYSA-N 265.313 0.883 0 40 CCAB COC(=O)[C@H]1C[C@@H]2C[C@@H](C[C@@H](C(=O)OC)C2=O)C1=O 12656246 NVJWINZXUQDIDN-XSPKLOCKSA-N 268.265 0.133 0 40 CCAB Cc1c(/C=C2\NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C 16249055 FMZZLRODZFPUES-WQLSENKSSA-N 298.302 0.665 0 40 CCAB NC(=O)Cn1nc(-c2cccs2)cc(N)c1=O 19344121 JPQTXQSXJFLQPN-UHFFFAOYSA-N 250.283 0.039 0 40 CCAB CCNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O 19946395 IHSJVWAQYYENRR-UHFFFAOYSA-N 270.354 0.897 0 40 CCAB COc1ccc(F)cc1CNC[C@@H]1COC[C@@H](OC)[C@H]1O 643585373 DMMQYZZIDALRKD-DFBGVHRSSA-N 299.342 0.946 0 40 CCAB O=C(c1cnc(O[C@@H]2CCOC2)c(Cl)c1)N1CC(O)C1 253405737 TUUVIMHZACJJDF-SNVBAGLBSA-N 298.726 0.719 0 40 CCAB Cn1ccnc1N1CCN(c2ccc3nncn3n2)CC1 892922334 KOHCOATXWNIVIV-UHFFFAOYSA-N 284.327 0.184 0 40 CCAB CN(C)[C@@H]1CN(S(=O)(=O)C2CCCCC2)C[C@H]1O 75496447 HHQAVZKPGKIRJR-VXGBXAGGSA-N 276.402 0.256 0 40 CCAB CN1C[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@@H]2C1=O 1565554229 UXEUKIIPCMFTHO-PWSUYJOCSA-N 261.325 0.494 0 40 CCAB Nc1no[n+]([O-])c1C(=O)NCCc1c[nH]c2ccccc12 1429993 NGORXEUQAYEDIX-UHFFFAOYSA-N 287.279 0.344 0 40 CCAB CCc1cccc(C)c1NC(=O)C[C@@H](NCCO)C(=O)O 5258168 FBZBMWVVMQEBCR-GFCCVEGCSA-N 294.351 0.921 0 40 CCAB Cn1c(CN2CCCCCC2)cc(=O)n(C)c1=O 8728027 UQIBIJQWKFCVCW-UHFFFAOYSA-N 251.330 0.460 0 40 CCAB COc1ccccc1OCc1cc(=O)n(C)c(=O)n1C 40477978 ZLFXDMYDOAVNSX-UHFFFAOYSA-N 276.292 0.672 0 40 CCAB CCN1CCN(Cc2nnnn2-c2ccccc2)CC1 40466025 ATAAJRLNOQWTAC-UHFFFAOYSA-N 272.356 0.800 0 40 CCAB CCC(NCCCN(CC)CC)=C1C(=O)NC(=O)NC1=O 101078242 TZOBMRNJFRYOAG-UHFFFAOYSA-N 296.371 0.338 0 40 CCAB O=C(O)CNC(=O)CN1CCN(c2ccc(F)cc2)CC1 32056485 AQHUQUIDKLLHMG-UHFFFAOYSA-N 295.314 0.149 0 40 CCAB Cc1cc(S(=O)(=O)N2CCNCC2)c(C)s1 36983617 ULZYMHZDHWUCDF-UHFFFAOYSA-N 260.384 0.959 0 40 CCAB in-vitro O=C1C[C@@H](NC(=O)COc2ccc(Cl)cc2)CN1 70640613 WFFASLJVHMMQIU-SECBINFHSA-N 268.700 0.724 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)[C@H]3C[C@H]4CC[C@H]3C4)CC2)N1 102664977 WIYDNGTUWALDAY-DCAQKATOSA-N 291.351 0.623 0 40 CCAB O=C(Nc1ccccn1)C1=NN(c2ccccc2)C(=O)CN1 32941817 IKSLDXFXKGCXTD-UHFFFAOYSA-N 295.302 0.970 0 40 CCAB Cn1cccc1C(=O)NC(=O)COC(=O)C1CC1 6084446 OPVVZSXWQJPCNJ-UHFFFAOYSA-N 250.254 0.235 0 40 CCAB CC(C)C[C@H](NC(=O)c1c(C(=O)O)cnn1C)C(=O)O 12397506 NHDDHIQSPXMKMA-QMMMGPOBSA-N 283.284 0.347 0 40 CCAB CN(C(=O)CNC1(C(N)=O)CC1)C1CCCCC1 97049037 TVOPXIFFTVBAJE-UHFFFAOYSA-N 253.346 0.385 0 40 CCAB COC(=O)[C@H]1C[C@@H](O)CN1C(=O)NC1CCCCC1 1388393 LCWJHVLUOWBWNJ-GHMZBOCLSA-N 270.329 0.637 0 40 CCAB O=C([C@@H]1C[C@H](O)CN1)N1CCO[C@@H](c2ccccc2)C1 37818374 AYLINWTZZUBALS-MELADBBJSA-N 276.336 0.309 0 40 CCAB CCCN(CCC)C[C@@H](O)CN1CCCNCC1 64875841 WXHXIPVWJIWSAH-CQSZACIVSA-N 257.422 0.765 0 40 CCAB CCOC(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2150918 LNGPXKWQLHVKQN-VXGBXAGGSA-N 276.336 0.831 0 40 CCAB biogenic Cn1nc(C(=O)O[C@H]2CCOC2=O)c2ccccc2c1=O 3327805 GCNDRXZVYCVMDO-JTQLQIEISA-N 288.259 0.406 0 40 CCAB NC(=O)C1CCN(C[C@H](O)COc2ccccc2)CC1 36316611 XLYQOCFVXJJFKV-ZDUSSCGKSA-N 278.352 0.624 0 40 CCAB Cc1n[nH]cc1CNC1CCN(CC(=O)N(C)C)CC1 38011414 KIYFHBFHDBNBMM-UHFFFAOYSA-N 279.388 0.360 0 40 CCAB CN1CC(=O)N(C[C@H](O)c2ccc(F)cc2F)C1=O 48545284 OSTPTNROPHOVKY-JTQLQIEISA-N 270.235 0.892 0 40 CCAB c1cnnc(NC[C@@H]2CN(CCn3cccn3)CCO2)c1 78893803 BJBVYDYPNOUYOY-CYBMUJFWSA-N 288.355 0.486 0 40 CCAB O=C(CCNc1ncccn1)NCc1cccnc1 13735777 YPVKVBNKHPRZCC-UHFFFAOYSA-N 257.297 0.990 0 40 CCAB COc1cccc(OC[C@@H](O)CN2CCN(C)CC2)c1 19363166 KAHPNLALOAEZQW-ZDUSSCGKSA-N 280.368 0.682 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(c2ncccn2)C1 4411237 RJGWWPXUFUHQRJ-STQMWFEESA-N 290.367 0.988 0 40 CCAB CC(C)c1nnc2n1C[C@@H](NC(=O)Cn1cccn1)CC2 65552933 DXCURTXDCMSKHT-NSHDSACASA-N 288.355 0.729 0 40 CCAB CCOC(=O)N1CCN(c2cn[nH]c(=O)c2Cl)CC1 5728084 PWRVBBAJFUMTHK-UHFFFAOYSA-N 286.719 0.702 0 40 CCAB CCN1C[C@H](C(=O)N[C@@H]2CCc3nccn3C2)CC1=O 97197486 AIDGLDSVWBRWAC-GHMZBOCLSA-N 276.340 0.183 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)COC2CCCC2)CC1 70011562 IYZUVLQGIFIELC-CYBMUJFWSA-N 284.400 0.861 0 40 CCAB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC(C(N)=O)CC1 8318121 JWBBOBANFOBDAE-VXGBXAGGSA-N 281.400 0.973 0 40 CCAB Cn1ccnc1CN1CCN(CCN2CCCC2=O)CC1 69452859 LJWHRCAPIMQIII-UHFFFAOYSA-N 291.399 0.160 0 40 CCAB Cc1cnn(C[C@H](C)NCC(=O)Nc2cc(C)nn2C)c1 69517959 CFQLDQSNYIOUSU-LBPRGKRZSA-N 290.371 0.850 0 40 CCAB COc1cccc(C(=O)NCCc2ncnn2C)c1 79070224 ILFDNAYRLUMKAK-UHFFFAOYSA-N 260.297 0.796 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(Cc3ccon3)C2)C1=O 84597411 NWVCLPPFGDVMIN-CYBMUJFWSA-N 278.312 0.579 0 40 CCAB Cc1cc(NC(=O)N[C@H]2CCCNC2=O)n(C)n1 95393309 XELDNHBHIBOYRU-QMMMGPOBSA-N 251.290 0.129 0 40 CCAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C2CC2)C1 84792544 UVPJICQTSKBKLO-SNVBAGLBSA-N 290.385 0.601 0 40 CCAB COCCOCCCC(=O)N[C@@H]1CCC[C@@H]1C(=O)O 95424738 DVNRWLFJSLDONW-WDEREUQCSA-N 273.329 0.799 0 40 CCAB CCOC(=O)CNC(=O)c1ccc2c(c1)[nH]c(=O)n2C 95955316 KXXRTKZVSPQORP-UHFFFAOYSA-N 277.280 0.160 0 40 CCAB CC[C@H](CO)N1CCN(C(=O)N(CC)CC)CC1 89943494 SMBZELULXAWBIO-GFCCVEGCSA-N 257.378 0.837 0 40 CCAB CN1CCCN(S(=O)(=O)c2cccc(N)c2)CC1 20217574 HQAWKHGOPHJYFT-UHFFFAOYSA-N 269.370 0.595 0 40 CCAB in-vitro CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NC)cc1 408598270 YQUSYAVMGLLMOU-QMMMGPOBSA-N 272.326 0.108 0 40 CCAB O=C(Cn1ncn2nccc2c1=O)Nc1ccccc1 36614535 QPKFFUPKNGNWPL-UHFFFAOYSA-N 269.264 0.530 0 40 CCAB O=C1C[C@H]([C@@H]2CCCCN2C(=O)N2CCOCC2)CN1 126928109 YLDXYKYMBKIIDV-RYUDHWBXSA-N 281.356 0.429 0 40 CCAB CCOC(=O)N1N=C(N)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 35269891 QPGYUAXVMWLYLW-BDAKNGLRSA-N 298.343 0.966 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc2c(c1)OCO2 218137752 WUYKPGAIHJVSNS-DCAQKATOSA-N 255.295 0.253 0 40 CCAB CS(=O)(=O)NCC[C@H]1CCCN(c2ncccn2)C1 72368961 HUIBIRJINDLAPQ-LLVKDONJSA-N 284.385 0.632 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(CN)C(=O)O 218012144 FNZBPKREVZGARW-JFGNBEQYSA-N 269.322 0.227 0 40 CCAB Cn1cc(C(=O)NC[C@@H](O)c2ccc3c(c2)CCO3)nn1 217584219 USCCQUOXVOSFDF-GFCCVEGCSA-N 288.307 0.213 0 40 CCAB Cc1nc2n(n1)C[C@H](CC(=O)Nc1cccnc1)C(=O)N2 40386824 PSWMPSBXDGBKKU-VIFPVBQESA-N 286.295 0.579 0 40 CCAB Cn1nc(C(=O)N2[C@H]3CC[C@H]2c2cncnc2C3)ccc1=O 225672543 MPRSSVKURNDFKE-ZANVPECISA-N 297.318 0.472 0 40 CCAB O=C1C[C@H](NS(=O)(=O)c2ccc(F)c(Cl)c2)CN1 75158342 QNGMLSKROWSFKA-LURJTMIESA-N 292.719 0.646 0 40 CCAB COCC[C@@H]1COCCN1C[C@H]1CCCS(=O)(=O)C1 329575161 AZTQDTWGIIOEOC-CHWSQXEVSA-N 291.413 0.549 0 40 CCAB COc1cccc2c(=O)cc(C)n(Cc3nnn[nH]3)c12 40175748 ZBSXBIVYOHOIMO-UHFFFAOYSA-N 271.280 0.880 0 40 CCAB COC(CN1CCC([C@@H](C)NC(C)=O)CC1)OC 225453217 LTEFRGYCJFMOIU-SNVBAGLBSA-N 258.362 0.842 0 40 CCAB COC(=O)[C@]1(C)CCN(C[C@@H](O)C(F)(F)F)C1 195564304 LCVIBLULVYCUII-VXNVDRBHSA-N 255.236 0.795 0 40 CCAB O=S(=O)(NC[C@@]1(O)CCOC1)c1ccccc1 178984846 RITYKRRSYBEGFY-NSHDSACASA-N 257.311 0.116 0 40 CCAB COCc1nc(N(C)C)ncc1C(=O)NC(C)C 96182676 RLQODTMGRQRDQY-UHFFFAOYSA-N 252.318 0.827 0 40 CCAB O=C(C[C@@H]1COC2(CCNCC2)C1)N1CCOCC1 96157302 FOPDVZPGGRKKBY-LBPRGKRZSA-N 268.357 0.394 0 40 CCAB Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C2CCOCC2)cn1 96184177 KQGIICTYLVBEIR-KGLIPLIRSA-N 290.367 0.779 0 40 CCAB CO[C@H]1CCOC2(C1)CN(C(=O)c1ccnnc1)C2 247932718 GETBTMLBHSHWLY-NSHDSACASA-N 263.297 0.497 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1C[C@H]2C[C@H](O)C[C@H]2C1 257222927 DVEGBUHKYZCIDD-ITGUQSILSA-N 277.368 0.809 0 40 CCAB Cn1ccc(CN2CCC3(CC2)OCCC[C@H]3O)n1 257341466 ZKLUNAHKACWKDT-CYBMUJFWSA-N 265.357 0.926 0 40 CCAB CN1CCN(Cc2ccccc2F)C[C@@H](C(N)=O)C1 257287402 PPUSPPBHUYZNIC-LBPRGKRZSA-N 265.332 0.675 0 40 CCAB O=C(c1cnccn1)N1CCC[C@@H]1c1ccnc(O)n1 257253280 JYGCWRQIAPTTNI-LLVKDONJSA-N 271.280 0.950 0 40 CCAB CCOc1cc(N[C@@H]2C[C@H](C(=O)O)C[C@@H]2O)ncn1 662895842 HNNWPFGNSKJPTB-YIZRAAEISA-N 267.285 0.511 0 40 CCAB COc1nn(C)cc1C(=O)NCCn1nc(C)cc1C 44158768 FZEIYIAHTMEPDY-UHFFFAOYSA-N 277.328 0.672 0 40 CCAB CCOc1ncccc1C(=O)NCC[S@@](C)=O 69655769 ZTESTIJPSOWSDI-KRWDZBQOSA-N 256.327 0.589 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@@H]1COc2ccccc21 88374939 KHYHNCADMNEDRP-GHMZBOCLSA-N 277.276 0.475 0 40 CCAB O=C1CN(C(=O)c2ccccn2)[C@H]2CCCC[C@H]2N1 89878911 PUCHBCHQOZGSBV-PWSUYJOCSA-N 259.309 0.965 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCC(C(N)=O)CC1 7448613 DVLCHVKMGLPNAI-WCQYABFASA-N 281.400 0.879 0 40 CCAB CNC(=O)NC[C@H]1CCC[C@H](CNC(=O)NC)C1 5525899 QOGTYBZXONBZDI-UWVGGRQHSA-N 256.350 0.651 0 40 CCAB Cc1ccc(O)c(NC(=O)CSc2nnnn2C)c1 5744907 FRFZRPRSWSKINR-UHFFFAOYSA-N 279.325 0.955 0 40 CCAB Cc1nc(N2C[C@@H]3C(=O)NC(=O)[C@H]3C2)c2ccncc2n1 1888913106 KYFBINPQRYAHAY-UWVGGRQHSA-N 283.291 0.042 0 40 CCAB Cc1nnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)s1 1889096409 XZXMLWHDTBERTK-SNVBAGLBSA-N 282.369 0.674 0 40 CCAB CN(C)S(=O)(=O)N1CCCC[C@H]1c1cc[nH]n1 72381783 REPOOUFMSYQYFX-JTQLQIEISA-N 258.347 0.743 0 40 CCAB CNC(=O)[C@H]1C[C@@]2(CO1)CN(Cc1ccncc1)CCO2 2056226173 MFKYLRKGNFFYPJ-HIFRSBDPSA-N 291.351 0.188 0 40 CCAB CCNc1nc(NC(C)C)nc(N(C)n2cnnc2)n1 246503 IKATXSNUCPRIOG-UHFFFAOYSA-N 277.336 0.615 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C)cc1 2628715 XUMMBVXGIOJOPC-JQWIXIFHSA-N 299.348 0.292 0 40 CCAB CNC(=O)CNC(=O)N[C@@H](C)CCc1ccco1 32779691 TWLGWSJDUCDXHV-VIFPVBQESA-N 253.302 0.646 0 40 CCAB O=C1NC(=S)NC(=O)C1Cc1ccc2c(c1)OCO2 1711259 CDUVDRZVVZPWRX-UHFFFAOYSA-N 278.289 0.105 0 40 CCAB CCn1cc(Cl)c(C(=O)NN2CCOCC2)n1 2778891 UIKAGPKAJULGOJ-UHFFFAOYSA-N 258.709 0.533 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(C3CCCCC3)[C@H]2C1 3072017 MYLHZKWKSNUCKI-UWVGGRQHSA-N 274.411 0.675 0 40 CCAB CCOC(=O)C(O)(C(=O)OCC)c1cc(O)cc(OC)c1 3845387 OISDVNMXZAQWRT-UHFFFAOYSA-N 298.291 0.715 0 40 CCAB COC(=O)CCN(C)S(=O)(=O)c1ccccc1 32927678 PBQQCTGWIJNODR-UHFFFAOYSA-N 257.311 0.870 0 40 CCAB CC(C)NC(=O)NCCS(=O)(=O)N1CCSCC1 71884006 RJXKBTLIZXALLU-UHFFFAOYSA-N 295.430 0.073 0 40 CCAB COc1cccc(CC(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)c1 107287212 SLNPWNWHEQXELM-OBJOEFQTSA-N 279.336 0.486 0 40 CCAB COc1ccccc1-n1c(=O)[nH]c(=O)c2sc(N)nc21 12371802 XHKCDYWWRJDXIX-UHFFFAOYSA-N 290.304 0.726 0 40 CCAB Cc1noc(COC(=O)CNC(=O)c2cccs2)n1 23374559 JUYFXUJMWPJYKZ-UHFFFAOYSA-N 281.293 0.913 0 40 CCAB COC[C@H](O)CN(C)C(=O)[C@@H]1Cc2ccccc2N1 42525963 NRJOXPVZTCOARY-YPMHNXCESA-N 264.325 0.489 0 40 CCAB CNC(=O)c1cccc(CNC(=O)c2nccnc2N)c1 25625735 QQKJTDZFRJEPPN-UHFFFAOYSA-N 285.307 0.348 0 40 CCAB CC(C)NC(=O)CN1[C@H](O)c2ccccc2S1(=O)=O 58280635 BLIXRWWYAOZKSC-GFCCVEGCSA-N 284.337 0.206 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N(C)[C@H](C)COC)o1 44973328 IGULZEXPBNDHSI-MRVPVSSYSA-N 290.341 0.295 0 40 CCAB NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2Cl)C1=O 2243918 LRFSUFBKWNZPOQ-UHFFFAOYSA-N 295.682 0.116 0 40 CCAB NC(=O)c1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1 12766400 IEWPFTZVGFQMSY-UHFFFAOYSA-N 289.291 0.263 0 40 CCAB O=c1[nH]c(NCCCO)nnc1Cc1ccccc1 5154562 CTMPWKJCSOAKKY-UHFFFAOYSA-N 260.297 0.550 0 40 CCAB CC(=O)N[C@@]1(C(F)(F)F)NC(c2ccccc2)=NC1=O 4452608 JBSAJMNCWWFAEC-LLVKDONJSA-N 285.225 0.958 0 40 CCAB NC1=NC(=O)C[C@@H](C(=O)NCCc2ccccc2)S1 4698552 NCUARQUPUKJTAG-JTQLQIEISA-N 277.349 0.692 0 40 CCAB Cc1cnn(C[C@@H]2CN(Cc3nc(C)no3)CCO2)c1 69452875 LVLCZVSUNVFILM-LBPRGKRZSA-N 277.328 0.784 0 40 CCAB C[C@H](C(F)(F)F)S(=O)(=O)N[C@H]1CCCn2ncnc21 97115521 AUTXFQJXQVKNHH-RQJHMYQMSA-N 298.290 0.983 0 40 CCAB O=S(=O)(NCCn1ncnn1)c1cccc(Cl)c1 79108253 NGLBRWHYFUEQOS-UHFFFAOYSA-N 287.732 0.305 0 40 CCAB Cc1nc(C)c(CC(=O)N2CCN(C)C[C@H]2C)c(=O)[nH]1 89499551 RGNLSHZHBHIESN-SECBINFHSA-N 278.356 0.092 0 40 CCAB COC(=O)[C@@H]1CN(CCc2ccncc2)C[C@@H](C)O1 89496917 CULUGBOISVQPCM-YPMHNXCESA-N 264.325 0.886 0 40 CCAB Cc1cc(NC(=O)CN(C)C(=O)c2nonc2C)no1 89605188 GVZSNRZSPJJAPO-UHFFFAOYSA-N 279.256 0.385 0 40 CCAB COc1cccc(CNCCOCCO)c1OCC(=O)O 62716949 LCLXZGPJMJSOGI-UHFFFAOYSA-N 299.323 0.257 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1c1nnc2ccccn12 32811141 AQTPZNZCGNFJNI-SECBINFHSA-N 266.326 0.826 0 40 CCAB Cc1c(S(=O)(=O)N2CCCn3nccc32)cnn1C 36619561 ISOGYGYAVNHERD-UHFFFAOYSA-N 281.341 0.524 0 40 CCAB Cc1cc(=O)cc(C2CCN(C(=O)CO)CC2)[nH]1 72381960 VOKLPMPLVGFWPU-UHFFFAOYSA-N 250.298 0.382 0 40 CCAB Cc1nc(C)c(CC(=O)N2CCO[C@](C)(C(N)=O)C2)s1 72379822 YYJYXMPCKKBCRB-ZDUSSCGKSA-N 297.380 0.405 0 40 CCAB COc1cc2c(cc1OC)[C@H]1CN(C)C[C@@]1(C(=O)O)NC2 225609506 YBJHYAYHGCNOSS-IAQYHMDHSA-N 292.335 0.659 0 40 CCAB O=C1C[C@@H](COC(=O)c2n[nH]c3c2CCCCC3)CN1 195579071 RPVKTUZOMMHUEQ-SECBINFHSA-N 277.324 0.972 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CN2CCC[C@H](O)C2)o1 47331159 CVNJMZXZGVIWNL-JTQLQIEISA-N 288.369 0.487 0 40 CCAB Cc1nn(C)c2cn([C@H](C)C(=O)NC[C@H]3CCCO3)nc12 41124257 GUTMHDZJQSBHMD-GHMZBOCLSA-N 291.355 0.934 0 40 CCAB C[C@H]1C[C@H]1C(=O)N1CCN(CC(=O)NCC2CCC2)CC1 96441471 XMNNBXBVVRFHMG-GXTWGEPZSA-N 293.411 0.703 0 40 CCAB COCC(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@H]2C1 96053836 PTICRYRWFDYSOG-STQMWFEESA-N 275.352 0.618 0 40 CCAB CC1CCN(CC(=O)NC(C(=N)O)C(=N)O)CC1 331028183 QQBDWHOQMALNRX-UHFFFAOYSA-N 256.306 0.274 0 40 CCAB O=C(NC1CC1)C1CN(c2cc(-n3cccn3)ncn2)C1 244983766 IQMSUROUAMMXKC-UHFFFAOYSA-N 284.323 0.377 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1c1ncccn1 247967756 CDNVFRKOZCTRGY-LLVKDONJSA-N 263.345 0.122 0 40 CCAB CCS(=O)(=O)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1 253490145 HPVBSMKDWJQRSM-QWHCGFSZSA-N 288.413 0.521 0 40 CCAB O=S(=O)(N[C@H]1CCCN(c2ccncn2)C1)C1CC1 1259279626 PUIFDUNYLSODIJ-JTQLQIEISA-N 282.369 0.527 0 40 CCAB NC(=O)c1ccc(CNC(=O)Nc2cn[nH]c2)cc1 46916321 NOOIPFJPQFHZDL-UHFFFAOYSA-N 259.269 0.830 0 40 CCAB Cc1cc(CN2CCN(CC(=O)N(C)C)CC2)on1 40468645 KVIISKHSUIZJKZ-UHFFFAOYSA-N 266.345 0.189 0 40 CCAB CN(CCCS(N)(=O)=O)C[C@@H](O)c1ccc(F)cc1 96424633 BRVPKQRVJSYUIE-GFCCVEGCSA-N 290.360 0.470 0 40 CCAB C[C@H]1CNC(=O)c2c(I)cnn21 1857793127 QXIGOXIYHSLNSE-BYPYZUCNSA-N 277.065 0.792 0 40 CCAB C[C@@H](O)[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)O 1615672 OKCMTVDDJMFDHV-HQJQHLMTSA-N 275.264 0.194 0 40 CCAB O=C(OC1C[C@@H]2N[C@H](C1)[C@@H]1O[C@@H]21)[C@H](CO)c1ccccc1 100513545 MOYZEMOPQDTDHA-UGIFPKBASA-N 289.331 0.576 0 40 CCAB biogenic,in-vitro CC(C)S(=O)(=O)N1CC[C@H](Oc2ccncn2)C1 575605697 MIACBHSJXWKERG-JTQLQIEISA-N 271.342 0.668 0 40 CCAB Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n(C)n1 9123235 PXHODLVYBSFSJC-UHFFFAOYSA-N 294.336 0.628 0 40 CCAB CCNC(=O)C1CN(C(=O)c2cccc(OC)c2O)C1 126225996 FWDKUHVYFFTNHL-UHFFFAOYSA-N 278.308 0.609 0 40 CCAB CN(C(=O)NC[C@@H]1CCCO1)C1CN(c2cnccn2)C1 1776001983 XALZQPGGRCSXJZ-LBPRGKRZSA-N 291.355 0.486 0 40 CCAB CNC1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 1776001981 XABRZLJXMMZNPA-UHFFFAOYSA-N 281.323 0.594 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2cccnc2)C1 40554877 QRVADIHIGXODFJ-NSHDSACASA-N 298.368 0.627 0 40 CCAB CN(C)Cc1cnc2n1CCN(C(=O)C1(F)CC1)CC2 1565549641 XNIUNZNFNLNHJV-UHFFFAOYSA-N 280.347 0.832 0 40 CCAB CC(=O)N1CC[C@H]2OCCN(CCN(C)C)[C@@H]2CC1 2055746153 ROEJBZQFORDZEB-ZIAGYGMSSA-N 269.389 0.260 0 40 CCAB O=C(Nn1c(O)nc2ccccc2c1=O)c1csnn1 1775966983 AISRWPJOFKKFTD-UHFFFAOYSA-N 289.276 0.338 0 40 CCAB Cc1nc2[nH]c(CC(=O)NCc3ccccc3)cc(=O)n2n1 100135249 XXZMRNQHGHXGPI-UHFFFAOYSA-N 297.318 0.585 0 40 CCAB Cc1cc(C)n(C)c(=O)c1C(=O)NC[C@@H]1CCCO1 34624 KILQAWZJPMHDET-NSHDSACASA-N 264.325 0.911 0 40 CCAB O=C(CCn1cncn1)NCc1cccnc1-n1cccn1 31227506 ZOAHYEWVKWHMQJ-UHFFFAOYSA-N 297.322 0.565 0 40 CCAB Cc1ccc(C(=O)NCCCNS(C)(=O)=O)s1 40497042 GMDJAXPCPUCVIB-UHFFFAOYSA-N 276.383 0.726 0 40 CCAB CN1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1 20939582 GMBXTUIJIVGYFE-UHFFFAOYSA-N 287.363 0.920 0 40 CCAB CC(C)(C)NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102698508 BHPGSTQNFGAYLA-AOOOYVTPSA-N 264.325 0.852 0 40 CCAB N[C@@H]1CCc2c(ccc(=O)n2CCn2cccn2)C1 108468114 MLIJLDPITVANGI-GFCCVEGCSA-N 258.325 0.561 0 40 CCAB CN(C)CCCNC(=O)C(=O)NCCc1ccccc1 8091116 CJBZXGUMVRNAQW-UHFFFAOYSA-N 277.368 0.413 0 40 CCAB CCOCC(=O)Nc1ccc2c(c1)C(=O)NCCO2 9171966 FQROWYKCTGIYPY-UHFFFAOYSA-N 264.281 0.784 0 40 CCAB O=C(CC[C@@H]1CCCO1)N[C@H]1CCCCNC1=O 42480896 KERZDKZTVDYLNP-QWRGUYRKSA-N 254.330 0.731 0 40 CCAB C[C@@H]1CN(CC(=O)NC(=O)NCc2ccccc2)CCO1 24014569 GFLHQEBMYDQVNT-GFCCVEGCSA-N 291.351 0.733 0 40 CCAB C[C@H]1CN(C(=O)c2cnc3n(c2=O)CCS3)[C@@H](C)CO1 47643097 YWJINVSGHNSIPC-IUCAKERBSA-N 295.364 0.598 0 40 CCAB CC(=O)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O 3189126 UFNNODAEZQLWDR-UHFFFAOYSA-N 260.249 0.493 0 40 CCAB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 20494527 CONQTGWZMFNOQU-NSHDSACASA-N 291.417 0.373 0 40 CCAB Cc1nn(C)c(N)c1[C@@](O)(c1nccn1C)C(F)(F)F 3298700 OZGUODMCDGBHNM-SNVBAGLBSA-N 289.261 0.842 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccccc2)CC1 58145826 HMWGKEGZMDIGSV-GFCCVEGCSA-N 290.367 0.653 0 40 CCAB CC(C)(C)CC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29198675 ILSNXMBYWNCPDW-SNVBAGLBSA-N 276.402 0.963 0 40 CCAB CC(C)CNC(=O)CSc1nnnn1C1CC1 12889962 PGSVQUSZLLQUAZ-UHFFFAOYSA-N 255.347 0.872 0 40 CCAB COCCNC(=O)NC(=O)CN1CCn2cccc2[C@@H]1C 12866649 FKGJTBQPNMHKPX-NSHDSACASA-N 294.355 0.337 0 40 CCAB C[C@@]1(C(=O)O)CCN(C(=O)c2ccc3[nH]nnc3c2)C1 62913782 NRKNIPPLVXUZMD-CYBMUJFWSA-N 274.280 0.895 0 40 CCAB CN(CCC(=O)NC(N)=O)c1ccc(F)c(F)c1 48922209 XCPMMZRHPBTOQN-UHFFFAOYSA-N 257.240 0.986 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O)C1 4218452 BGUYMWFCTCFMEF-VIFPVBQESA-N 287.341 0.512 0 40 CCAB Cn1c(NC(=O)Nc2ccccc2)cc(=O)n(C)c1=O 6219230 XOYZXJRAFXPEHI-UHFFFAOYSA-N 274.280 0.728 0 40 CCAB Cc1cc(C)n2nc(SCCC(N)=O)nc2n1 7195961 IKSVXTMUHBNTRQ-UHFFFAOYSA-N 251.315 0.709 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)NCc1cccnc1 9220695 LCLBLSFPAXUJMU-UHFFFAOYSA-N 266.326 0.900 0 40 CCAB CCNC(=O)NC(=O)CNc1ccccc1C(=O)OC 9379415 LNYLUCRWMUEGIX-UHFFFAOYSA-N 279.296 0.731 0 40 CCAB O[C@H](CNCc1nnnn1C1CC1)COc1ccccc1 69179670 OPBMYQHCQHDQPZ-GFCCVEGCSA-N 289.339 0.538 0 40 CCAB C[C@H]1NCCN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@@H]1C 71652564 LFZRDGRVNLECEI-NXEZZACHSA-N 298.364 0.786 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CC[C@@H]2CCCCO2)CCO1 69385967 QRFCZPLDUXLOAS-QWRGUYRKSA-N 271.313 0.648 0 40 CCAB COc1ccc(NC(=O)N[C@@H]2CCC[C@@H]2C(N)=O)cn1 78936663 JVQREIASBBBMNL-VHSXEESVSA-N 278.312 0.866 0 40 CCAB COc1ccc(Cl)cc1CNC(=O)Cn1nnnc1C 95412985 YMMJNNLNDQLISO-UHFFFAOYSA-N 295.730 0.960 0 40 CCAB CCOCCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 95400897 RVBLTJCFOUXUHG-OLZOCXBDSA-N 290.429 0.264 0 40 CCAB NS(=O)(=O)c1cccc2c(C(=O)O)nccc12 88611570 OVGSSIJBRCXYLD-UHFFFAOYSA-N 252.251 0.580 0 40 CCAB in-vitro COc1nc(NC(=O)c2cnc3ccccn23)n[nH]1 95995370 UBIYRTZNKISMKC-UHFFFAOYSA-N 258.241 0.713 0 40 CCAB C[C@H](NC(=O)NCCn1ccnc1)[C@@H]1CCCO1 89894334 KSGBTAFWGWSCKQ-QWRGUYRKSA-N 252.318 0.750 0 40 CCAB CCc1nnc(Sc2ccc(N)cc2C(N)=O)n1N 70462452 QMPZHAKFVDCFCF-UHFFFAOYSA-N 278.341 0.387 0 40 CCAB CC(C)N1CCN(C(=O)c2cncs2)[C@H](C(N)=O)C1 72368431 DLKVBNSDYHOIDF-VIFPVBQESA-N 282.369 0.163 0 40 CCAB Cc1cc(N2CCC[C@@H](c3cc(=O)[nH]c(N)n3)C2)ncn1 72366680 KTTNICSJVRULQF-SNVBAGLBSA-N 286.339 0.835 0 40 CCAB CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CCNCC1)[C@H](O)C2 85385768 UHJMLYDSMGHPOM-GYSYKLTISA-N 252.358 0.605 0 40 CCAB CC(C)S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 48894913 WVXRLVFUMFVKQD-UHFFFAOYSA-N 286.353 0.776 0 40 CCAB CS(=O)(=O)CC1CCN(c2cnccn2)CC1 516230698 LMQYBRRSNOJIRF-UHFFFAOYSA-N 255.343 0.738 0 40 CCAB O=C1CC2(CCN(C(=O)Cc3ccccn3)CC2)CN1 91394071 KLAZLQOGXBZIOJ-UHFFFAOYSA-N 273.336 0.753 0 40 CCAB COC[C@@H]1CN(C(=O)c2cnccn2)Cc2ncn(C)c21 96068605 HCFZSIHSHXDAJE-JTQLQIEISA-N 287.323 0.596 0 40 CCAB C[C@H](CNS(N)(=O)=O)Oc1cccc(Cl)c1 96428619 KFULSELMQKQTJO-SSDOTTSWSA-N 264.734 0.900 0 40 CCAB Cc1nn(C)c2ncc(S(=O)(=O)NC(C)(C)CN)cc12 97229440 ZZKWWWGQJJMPTE-UHFFFAOYSA-N 297.384 0.292 0 40 CCAB Cn1nc2c(cc1=O)C[C@@H](C(=O)NCc1ccccn1)CC2 238910426 SDVHMPCMOGJBMY-NSHDSACASA-N 298.346 0.597 0 40 CCAB CN(C)C(=O)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1 96054396 HFJGIBBXPAQZDJ-KGLIPLIRSA-N 296.415 0.149 0 40 CCAB COCC(=O)NC[C@@H]1CN(C(C)C)Cc2ccnn21 248017237 SXNLDMWLFMMTCG-GFCCVEGCSA-N 266.345 0.411 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccncc2)Cc2ccnn21 247985221 YQXPQEGXWBEDCF-GFCCVEGCSA-N 285.307 0.221 0 40 CCAB O=C(c1cccnc1O)N1CC[C@@H](c2ncon2)C1 253537684 IIOMPLLSFIJGDQ-MRVPVSSYSA-N 260.253 0.800 0 40 CCAB COCC[C@H]1CO[C@H]2CN(C(=O)c3cn(C)cn3)C[C@@H]12 575404722 PLENNTRNRVDQHN-GVXVVHGQSA-N 279.340 0.544 0 40 CCAB Cn1cnc2c1C[C@H](CO)N(C(=O)C1=CCCC1)C2 585094801 NKZVBNKYTPDHJG-LLVKDONJSA-N 261.325 0.776 0 40 CCAB O=C(CCn1cncn1)N[C@@H]1CCN2CCCC[C@H]12 46993183 BHKDSUSDBPDRFN-VXGBXAGGSA-N 263.345 0.411 0 40 CCAB COC(=O)c1ccc(C(=O)NCCS(C)(=O)=O)s1 56880251 UOISNRMAESLLIM-UHFFFAOYSA-N 291.350 0.309 0 40 CCAB CN(CCO)CC(=O)NC[C@@H]1CCN(c2ccccc2)C1 71812640 HDYHCSFKWIVBAT-AWEZNQCLSA-N 291.395 0.553 0 40 CCAB CC(C)(O)[C@H]1CCCN1C(=O)N[C@H]1CCS(=O)(=O)C1 95996651 JSZGRRQOQWBJRI-VHSXEESVSA-N 290.385 0.118 0 40 CCAB CCc1nn(CC(=O)OC)c(=O)c2cc3occc3n12 5135133 LPIGBZOBPXJRNB-UHFFFAOYSA-N 275.264 0.978 0 40 CCAB O=C(COc1ccc(-n2cnnn2)cc1)NCc1ccco1 5459519 KRPDSLUQYQZOSB-UHFFFAOYSA-N 299.290 0.951 0 40 CCAB C[C@H]1CN(C(=O)[C@H]2CCCO2)CCN1C(=O)[C@@H]1CCCO1 17024011 UEBBWVYZXXJFEZ-XQQFMLRXSA-N 296.367 0.404 0 40 CCAB O=C(O)CC[C@@H](Nc1ncnc2[nH]cnc12)C(=O)O 17302618 MQCBXFWKGZZBMI-RXMQYKEDSA-N 265.229 0.083 0 40 CCAB Cc1nnc(CN2CCC(Cn3nccn3)CC2)n1C 1888842765 UNMHWJSDGUCLIY-UHFFFAOYSA-N 275.360 0.627 0 40 CCAB CCCCNC(=O)CN1CCN(c2ncccn2)CC1 12976715 SWZMAYYGBPJHLZ-UHFFFAOYSA-N 277.372 0.515 0 40 CCAB COC[C@]12CCCO[C@H]1CCN(C(=O)c1ncn(C)n1)C2 1565554043 PXWWHVSLVIRATK-SMDDNHRTSA-N 294.355 0.473 0 40 CCAB O=C(NC1CC1)C(=O)N1CCN(c2ccccc2F)CC1 8793935 LHWMJUFHGVLZLX-UHFFFAOYSA-N 291.326 0.753 0 40 CCAB O=C(Cc1ccsc1)N[C@H](Cc1cnc[nH]1)C(=O)O 20249875 WALWYZSCNZVXPG-SNVBAGLBSA-N 279.321 0.826 0 40 CCAB C[C@H](CN1CCCCC1)NC(=O)c1nn(C)cc1C(=O)O 20616233 DYXUBOABASTZID-SNVBAGLBSA-N 294.355 0.723 0 40 CCAB O=C(N[C@H](CO)C(=O)O)c1ccccc1OC(F)F 119267 ZASNOUFYNITKER-SSDOTTSWSA-N 275.207 0.463 0 40 CCAB NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 4299054 SVOPPDUVRCEZMQ-UHFFFAOYSA-N 258.318 0.938 0 40 CCAB CC(C)NS(=O)(=O)c1ccc(N2CCN(C)CC2)nc1 481386 OJHAKFMDIJBDRK-UHFFFAOYSA-N 298.412 0.520 0 40 CCAB CC(C)COC(=O)N1N=N[C@@H]2[C@@H]3CC(=O)[C@H](O3)[C@H]21 102984873 RIYZMZQPYVRIHO-JXUBOQSCSA-N 253.258 0.939 0 40 CCAB COCCN1CCO[C@H]2CCN(Cc3cncn3C)C[C@@H]21 108527704 NDLNBBLOMLATPD-GJZGRUSLSA-N 294.399 0.342 0 40 CCAB COC(=O)[C@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12 8939954 DZJLTWIJLMWEGT-ZETCQYMHSA-N 276.248 0.641 0 40 CCAB O=C(CN1CCCC1=O)NC1CCC(C(=O)O)CC1 37561608 IQCOLVJCCCMTJZ-UHFFFAOYSA-N 268.313 0.368 0 40 CCAB Cc1cc(C(=O)N[C@H](C)CN2CCOCC2)[nH]n1 54794943 LPCRMTFIKKGFLM-SNVBAGLBSA-N 252.318 0.169 0 40 CCAB Cc1nonc1NC(=O)[C@H](C)N1CCCCC1=O 76278684 MXRRCAKFCOHDAP-QMMMGPOBSA-N 252.274 0.718 0 40 CCAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1ccc(=O)n(C)c1=O 106062277 MBXDEHKDVBGVRQ-GRYCIOLGSA-N 293.367 0.488 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)NCc1cccnc1N(C)C 106530125 YFDKLESAIBXYIF-JTQLQIEISA-N 291.355 0.178 0 40 CCAB CCCC[C@H](C(=O)Nc1cc(C)on1)N1CCNC(=O)C1 25381284 LGHPDSMSPHXQQG-LLVKDONJSA-N 294.355 0.912 0 40 CCAB CN1c2cnc(N)nc2[C@H]2SC=C[C@H]2S1(=O)=O 101300173 XDTHBKHGGQHODK-SVRRBLITSA-N 270.339 0.509 0 40 CCAB CCn1nccc1CNC(=O)Cn1nnc2ccccc21 28235151 LUOPRJZAVYYDOZ-UHFFFAOYSA-N 284.323 0.964 0 40 CCAB O=S1(=O)CC[C@H](NC(=S)NCCc2ccccc2)C1 54297238 WCGFYXBFOPEDLC-LBPRGKRZSA-N 298.433 0.880 0 40 CCAB CC[C@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)CCO1 28036061 RUYIGLVOCVTGCR-QMMMGPOBSA-N 293.776 0.873 0 40 CCAB Cc1nccc(C(=O)NCCNc2cnccn2)n1 48308637 OCZUPRJMNBOSNR-UHFFFAOYSA-N 258.285 0.417 0 40 CCAB Cc1nc(CN[C@@H]2CCCN(c3cccnn3)C2)no1 69923439 FRCORLQVLPXUKX-LLVKDONJSA-N 274.328 0.927 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2cc(C)on2)CC1 69877872 QEOHXBKQYWRDNM-GFCCVEGCSA-N 297.355 0.138 0 40 CCAB CC[C@@H]1CN(CCC(=O)N(C)C)CCN1CCOC 69840636 QYVOUELGXNBDTE-CYBMUJFWSA-N 271.405 0.507 0 40 CCAB COC(=O)CNc1ccccc1C(=O)N1CCC[C@@H]1CO 69809631 BXDFENGBAALFRJ-LLVKDONJSA-N 292.335 0.868 0 40 CCAB O=C(NCCS(=O)(=O)c1ccccc1)c1cnsn1 49035939 AGCJGTXBDIZHEB-UHFFFAOYSA-N 297.361 0.742 0 40 CCAB COC(=O)/C=C1\S[C@H](NC(=O)c2ccccc2)NC1=O 13899219 CEBJLMPQSJQAEI-FNOHHLHBSA-N 292.316 0.620 0 40 CCAB CCOc1ccc(Cc2c(O)n(C)c(=O)[nH]c2=O)cc1 4705541 QMGOIQWNQPKTMP-UHFFFAOYSA-N 276.292 0.769 0 40 CCAB CCCNC(=O)N1CCC2(CC1)C(=O)NCCCN2C 67966965 PDWDUIVWRNHUJL-UHFFFAOYSA-N 282.388 0.392 0 40 CCAB CC(=O)c1cc(C(=O)OCC(=O)NC2CC2)n(C)c1 16540235 RDOXLRDWWPDOPL-UHFFFAOYSA-N 264.281 0.663 0 40 CCAB CCOC(=O)NCCNC(=O)N1C[C@H](C)O[C@H](C)C1 71879963 FRQVGZOGRWDVIC-AOOOYVTPSA-N 273.333 0.551 0 40 CCAB CC[C@@H]1CN(Cc2noc(C)n2)CCN1C[C@@H](C)O 72279732 UPSACEMCCUXQBC-ZYHUDNBSSA-N 268.361 0.655 0 40 CCAB CCCO[C@@H](C)C(=O)N1CCc2c(nc[nH]c2=O)C1 72147981 SBRPNLYALQVKTP-VIFPVBQESA-N 265.313 0.470 0 40 CCAB C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccnc1 72300568 GDQUEWICGRBEGU-YPMHNXCESA-N 283.397 0.841 0 40 CCAB CC(C)(CO)N1CCN(S(=O)(=O)CCCF)CC1 95461928 YLPWDCMYJZIRMO-UHFFFAOYSA-N 282.381 0.064 0 40 CCAB Cc1cc(C)c(CNC(=O)c2cnsn2)c(=O)[nH]1 75121478 MYWXZCIQCYZZFZ-UHFFFAOYSA-N 264.310 0.773 0 40 CCAB C[C@@H](CNC(=O)N[C@H](C)Cn1cccn1)N1CCOCC1 89900886 MKJKICZQKHKMIK-OLZOCXBDSA-N 295.387 0.292 0 40 CCAB COC[C@H]1CCOC12CN(C(=O)c1cnccn1)C2 306133749 MUIWEPUZZVELAW-SNVBAGLBSA-N 263.297 0.354 0 40 CCAB CNC(=O)[C@H]1CCc2[nH]nc(-c3cnn(C)c3)c2C1 306141232 VOYPOPUDRQKWRE-QMMMGPOBSA-N 259.313 0.661 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)CN 218507911 VUQCUJWKPOMWSJ-UPJWGTAASA-N 268.382 0.552 0 40 CCAB Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1CCO 71279965 KFBHXCCYUNWXMX-UHFFFAOYSA-N 285.303 0.781 0 40 CCAB COc1ccc([C@@H]2NC(=S)N=C(N)N2)c(OC)c1 34926934 FLEMRSQJCCSMCV-VIFPVBQESA-N 266.326 0.495 0 40 CCAB CC1CCN(C(=O)[C@@H](C)N(C)CC(=O)N(C)C)CC1 72701361 XTFWPTNGXJESMP-GFCCVEGCSA-N 269.389 0.653 0 40 CCAB C[C@H](C(=O)Nc1ccc(CC(=O)O)cc1)S(C)(=O)=O 134434566 LZFAEQROQSDGNM-MRVPVSSYSA-N 285.321 0.685 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 41778974 NSRBWXOGAFZRFM-VIFPVBQESA-N 289.291 0.125 0 40 CCAB Cc1cc(NC(=O)Cn2cnn(C(C)(C)C)c2=O)on1 194614387 VEFDGRPQGDNAOC-UHFFFAOYSA-N 279.300 0.735 0 40 CCAB CN(C)S(=O)(=O)c1ccc(OCC(=N)N)cc1 226104913 LASCTXRVXFYOMX-UHFFFAOYSA-N 257.315 0.252 0 40 CCAB CS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2ccccc2)C1 96025286 ZCYUZZNTSVTNSE-NSHDSACASA-N 289.378 0.494 0 40 CCAB COC(=O)[C@@H]1C[C@H]1C(=O)Nc1cnn(CC(F)F)c1 96408610 GEDQLWWWMCGYCJ-HTQZYQBOSA-N 273.239 0.896 0 40 CCAB CC1CCN(C[C@@H]2OC[C@H](NC(=O)NC(C)C)[C@H]2O)CC1 514288440 FPTALMXXUUIQRB-MELADBBJSA-N 299.415 0.554 0 40 CCAB biogenic,in-vitro CCCS(=O)(=O)N1CC[C@@]2(CN(C)C[C@H]2COC)C1 96217992 RNALIFBMSLXMHQ-QWHCGFSZSA-N 290.429 0.626 0 40 CCAB CS(=O)(=O)N1CCC2(CCC(=O)N2CC2CC2)CC1 96228118 OYHAUINOALEQDO-UHFFFAOYSA-N 286.397 0.813 0 40 CCAB C[C@@H]1CN(C(=O)CCNC(=O)c2ccnn2C)C[C@@H](C)O1 96192391 PHCVSLLFVFZFEP-GHMZBOCLSA-N 294.355 0.176 0 40 CCAB COCC(=O)N1CC[C@H]2[C@H]1CCC(=O)N2c1cnn(C)c1 96056631 GNSMGNKYLDEFOT-NEPJUHHUSA-N 292.339 0.163 0 40 CCAB CCc1ncnc2c1CCN(S(=O)(=O)CC)CC2 96058616 MEUVYJJEQHCGFX-UHFFFAOYSA-N 269.370 0.789 0 40 CCAB COCCN1C[C@H]2O[C@H](C[C@@H]2C(=O)NCC(C)C)C1 248254475 UBYUDQUAIOVPBW-FRRDWIJNSA-N 270.373 0.494 0 40 CCAB COCc1noc([C@H](C)N[C@H]2CCCC[C@H]2C(N)=O)n1 253370420 QTKBYEMQKUSUCP-AEJSXWLSSA-N 282.344 0.911 0 40 CCAB COc1ccccc1CC(=O)N1CC[C@](O)(CN(C)C)C1 257337540 YTFCVKZGKWOGMM-INIZCTEOSA-N 292.379 0.763 0 40 CCAB CNc1nccnc1[C@@H]1CN(Cc2cn(C)cn2)CCO1 257316933 VHPRFYFZCKRUIL-LBPRGKRZSA-N 288.355 0.825 0 40 CCAB O=C(N[C@@H]1COC2(CCNCC2)C1)c1ccccn1 96268857 VOPATYJVLCRZLM-NSHDSACASA-N 261.325 0.723 0 40 CCAB CN1Cc2ccnn2[C@@H](CCNS(=O)(=O)C2CC2)C1 585112173 KIEOMLGYWPFQBX-NSHDSACASA-N 284.385 0.342 0 40 CCAB NC(=O)CN1CCC[C@@](O)(COc2cccc(F)c2)C1 585269334 PMYSBAJURQDHLE-AWEZNQCLSA-N 282.315 0.517 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)CCc2ccc(C)o2)[C@@H]1O 585287380 ZQCLANPLPOHULW-NFAWXSAZSA-N 297.351 0.754 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2ccccc2)CCO1 72379273 PEQLBMHEWQBQBB-AWEZNQCLSA-N 262.309 0.664 0 40 CCAB O=C(CN1CCN(CC2CCC2)CC1)NC1CC1 89598031 XUYMYNJUCWJXQZ-UHFFFAOYSA-N 251.374 0.683 0 40 CCAB CCOc1cc(N[C@H]2CCCCNC2=O)ncn1 122112084 FPODIIVJBPARNW-VIFPVBQESA-N 250.302 0.956 0 40 CCAB O=c1[nH]c(N2CCOCC2)nnc1Cc1ccc(F)cc1 5154596 BXPLTZXNRIOGBI-UHFFFAOYSA-N 290.298 0.731 0 40 CCAB O=C(Nc1ccc2nccnc2c1)[C@@H]1CNCCO1 19746253 HDOKTSYLAZSFGD-LBPRGKRZSA-N 258.281 0.557 0 40 CCAB CCc1ncnc(N2C[C@H]3C(=O)N(C)C(=O)[C@@H]3C2)c1F 1888834399 MEQMRRLZLOIHRL-HTQZYQBOSA-N 278.287 0.229 0 40 CCAB CN(C)c1cc(N2CCN(CC3(O)CCC3)CC2)ncn1 2087122214 MBHBYRAJNORBPJ-UHFFFAOYSA-N 291.399 0.580 0 40 CCAB COCCNC(=O)C(=O)NC[C@H](c1ccsc1)N(C)C 8863589 LZPMHIMYJHOGLW-LLVKDONJSA-N 299.396 0.230 0 40 CCAB CS(=O)(=O)Nc1ccccc1NC(=O)[C@H]1C[C@H]1C(=O)O 37796077 SOVBJVSWNNZETK-JGVFFNPUSA-N 298.320 0.717 0 40 CCAB NC[C@H]1CCN(C(=O)c2cccc3c2OCCO3)C1 50245790 HWEYBAMKIQPCSJ-SNVBAGLBSA-N 262.309 0.879 0 40 CCAB COCCNC(=O)c1c(-n2cnnn2)sc2c1CCC2 40268160 HIRIJWCFMQEYGC-UHFFFAOYSA-N 293.352 0.589 0 40 CCAB COCCNC(=O)[C@H](C)S(=O)(=O)c1ccc(F)cc1 40539939 RCCACGMGPGRBCA-VIFPVBQESA-N 289.328 0.751 0 40 CCAB Cc1cc(C)n(CCCNC(=O)[C@@H](C)NC(=O)C2CC2)n1 40511953 FUPNNCDAIWUXBY-GFCCVEGCSA-N 292.383 0.921 0 40 CCAB O=C(O)[C@@H](CS(=O)(=O)c1ccccc1)N1CCOCC1 32627291 KGWZYBXPGDESGC-GFCCVEGCSA-N 299.348 0.246 0 40 CCAB in-vitro CCCCNC(=O)CN1C(=O)N[C@@H](CC(C)C)C1=O 3597055 NTAGFRGQQBNPHZ-JTQLQIEISA-N 269.345 0.869 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)Cc2ccccc2)CC1 4373165 VWPJTBVWLOXLDV-UHFFFAOYSA-N 296.392 0.769 0 40 CCAB CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 4761940 GBVAMMGFBVZXEA-KGYLQXTDSA-N 277.368 0.573 0 40 CCAB CCNC(=O)c1cc(S(=O)(=O)NCC)cs1 6681648 VZYGNEIPWLURBW-UHFFFAOYSA-N 262.356 0.796 0 40 CCAB c1cn(-c2ccc(CNc3ccc4nnnn4n3)cn2)cn1 22227735 FBROJQVOKDHBJL-UHFFFAOYSA-N 293.294 0.712 0 40 CCAB Cc1cc(C(=O)[C@@H]2C(=O)N(C)N=C2c2ccncc2)[nH]n1 103553299 JFHZSDUYKPVQAH-LLVKDONJSA-N 283.291 0.788 0 40 CCAB Cc1cnn([C@H](C)[C@@H](C)NCCN2C(=O)CNC2=O)c1 69817439 DEBBNSMUENCXAB-GHMZBOCLSA-N 279.344 0.282 0 40 CCAB Cc1noc(C)c1CN1C(=O)C(=O)N(C(C)C)C1=O 24804396 REMVZYGNVJPAJD-UHFFFAOYSA-N 265.269 0.991 0 40 CCAB COCCn1cnc2c1c(=O)[nH]c(=O)n2CC(C)C 3278011 CZNGILBQGZRXPV-UHFFFAOYSA-N 266.301 0.189 0 40 CCAB O=S1(=O)C[C@@H]2N=C(C(Cl)(Cl)Cl)N[C@H]2C1 28615157 UPYAQQLNMGRVBX-IMJSIDKUSA-N 277.560 0.524 0 40 CCAB CN(C)CCOC1CCN(C[C@H](O)Cn2cccn2)CC1 72280925 VCWYQTYLPPKKRC-AWEZNQCLSA-N 296.415 0.287 0 40 CCAB Cc1csc(CNC(=O)Cn2nc(O)ccc2=O)n1 48285682 PHGLGZCRKKLIKC-UHFFFAOYSA-N 280.309 0.030 0 40 CCAB CS(=O)(=O)CCN(CCC(N)=O)Cc1ccccc1 48231539 QLGZKEGDVPETJR-UHFFFAOYSA-N 284.381 0.409 0 40 CCAB CN1C[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC1=O 58407101 SEMCEFAXZWGKID-JTQLQIEISA-N 296.348 0.131 0 40 CCAB CC[C@@H](C)NC(=O)CCNS(=O)(=O)c1cccnc1 58439178 LSWRNMJTALZJHR-SNVBAGLBSA-N 285.369 0.665 0 40 CCAB C[C@H]1CCc2[nH]c(=O)c(C(=O)N3CCN(C)CC3)cc2C1 49551839 OIMZBODHMQQGNW-NSHDSACASA-N 289.379 0.887 0 40 CCAB CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 19804490 WGMSDPWIPHWXFO-UHFFFAOYSA-N 265.338 0.383 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)NCC(=O)NC2CC2)c1C 8938102 BINLDDILNQRDTG-UHFFFAOYSA-N 293.323 0.427 0 40 CCAB C[C@@H]1CCCCN1C(=O)CN1CCN(CC(C)(C)O)CC1 65515155 ALKTVRNLTFTMFD-CQSZACIVSA-N 297.443 0.776 0 40 CCAB CNC(=O)NC(=O)COC(=O)c1[nH]nc2ccccc12 5826983 LSCMKGHWFFIBLB-UHFFFAOYSA-N 276.252 0.175 0 40 CCAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)N1CCNC1=O 7046939 IUKFXWBSIQBIKG-UHFFFAOYSA-N 293.323 0.248 0 40 CCAB CN(C)S(=O)(=O)Nc1cccc(-c2ncn(C)n2)c1 96008356 ODEBUOVZJQZQBT-UHFFFAOYSA-N 281.341 0.700 0 40 CCAB CCn1nnnc1SCc1nnnn1-c1ccccc1 9376653 YBPRYPXZHIKVAY-UHFFFAOYSA-N 288.340 0.961 0 40 CCAB O=C(NC[C@H](O)CN1CCCC1=O)NC1CCCCC1 71841850 SFMWSGSAMCYAHV-LBPRGKRZSA-N 283.372 0.602 0 40 CCAB COCc1cccc(CNC(=O)CNC(C)=O)c1 71906804 KGPQAVMDVYBUCP-UHFFFAOYSA-N 250.298 0.585 0 40 CCAB Cc1nn(C)c(C)c1CCNC(=O)CN1CCCCC1=O 97263708 LPNJKZJGIYMCPJ-UHFFFAOYSA-N 292.383 0.708 0 40 CCAB Cc1cc(F)cc(C(=O)N2CCN(C)C[C@@H]2CN)c1 97228987 DPBBKXNDINYGRB-ZDUSSCGKSA-N 265.332 0.849 0 40 CCAB CC[C@H](CNC(=O)c1n[nH]c(=O)[nH]1)Oc1cccc(F)c1 79055614 WWPLFBLHEWAVKH-SECBINFHSA-N 294.286 0.825 0 40 CCAB CCn1nc(C)cc1C(=O)N[C@H](C)CS(=O)(=O)CC 79094573 GJVDTGLPMIEUNY-SNVBAGLBSA-N 287.385 0.764 0 40 CCAB Cn1cnc(CCNC(=O)c2ccccc2-n2cccn2)n1 79070243 NZAQNFKTHJBBMM-UHFFFAOYSA-N 296.334 0.973 0 40 CCAB C[C@@H](Nc1cnn(C)c1)C(=O)Nc1ccc(C(N)=O)cc1 95468752 RGJNZAKBMLXOGE-SECBINFHSA-N 287.323 0.958 0 40 CCAB CC(C)(NC(=O)Cn1ncc(=O)c2ccccc21)C(=O)O 95956921 CTESMJNMKYHJBE-UHFFFAOYSA-N 289.291 0.376 0 40 CCAB C[C@@H]1NC(=O)[C@H](CC(=O)OCc2ccccc2)NC1=O 34486544 VQYABDKAZXEBOD-ONGXEEELSA-N 276.292 0.123 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CO 218467542 LZNHYMKJECPUMQ-UTUOFQBUSA-N 289.784 0.930 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)C1(CN)CN 218352113 QYSMUDXLVGZMEK-GHMZBOCLSA-N 288.800 0.754 0 40 CCAB CC(=O)NCC1CCN(Cc2nnnn2C2CC2)CC1 44949050 ROJRIUSQWWQRCQ-UHFFFAOYSA-N 278.360 0.356 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(CN)CN 218011591 NGKLPCXTNQTFRO-QWRGUYRKSA-N 254.355 0.101 0 40 CCAB CCO[C@@H]1C[C@@H]1C(=O)N(C)C[C@@H](C)c1nnn[nH]1 195567990 VWFPXWCUYGXUSN-HRDYMLBCSA-N 253.306 0.187 0 40 CCAB CCCC[C@@H](C)C(=O)NS(=O)(=O)c1cnnn1C 225725589 GVXPFOIEGLPNAO-MRVPVSSYSA-N 274.346 0.446 0 40 CCAB Cc1cccc([C@@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)c1 96531733 MUDQQPIXGUNKJC-OLZOCXBDSA-N 286.349 0.600 0 40 CCAB O=C1CO[C@@H]2CN(Cc3ccncc3)C[C@H]2N1CC1CC1 96054261 STIMJTKHVDMKNV-HUUCEWRRSA-N 287.363 0.903 0 40 CCAB O=C(O)[C@@H]1CCN(c2nc(=O)c3c([nH]2)CCCC3)C1 96516751 MWIRDWIHCFVVPP-MRVPVSSYSA-N 263.297 0.560 0 40 CCAB CN(C)C(=O)[C@H]1CN(CC2CCOCC2)Cc2cncn21 247955859 CTTQSSRFTFGBNF-CQSZACIVSA-N 292.383 0.755 0 40 CCAB CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)CC1CC1 257313242 URNSPPKHWROUJN-HNNXBMFYSA-N 288.351 0.840 0 40 CCAB Cc1cnc(NC(=O)NCCN2C(=O)COC2=O)s1 575614892 AJJYNQNFHVUYAB-UHFFFAOYSA-N 284.297 0.552 0 40 CCAB Cn1nccc1C(=O)N1CC[C@H]2[C@H]1CC(=O)N2CC1CC1 585107629 ATUKFCWAZDPLLF-WCQYABFASA-N 288.351 0.646 0 40 CCAB CN(Cc1cccc2[nH]ccc12)[C@@H]1COC[C@@H](O)[C@H]1O 585290882 INGWCETUBSLQCA-KFWWJZLASA-N 276.336 0.720 0 40 CCAB O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ncccc1O 82262428 ZMJLEGGLLCMIHN-MRVPVSSYSA-N 270.310 0.551 0 40 CCAB CCOCCN1CCC(N(C)S(=O)(=O)CC)CC1 96421124 GIRZMTANRPVTPQ-UHFFFAOYSA-N 278.418 0.769 0 40 CCAB O=C(NC1CCCCC1)N1CC(N2C(=O)CCC2=O)C1 238951408 WZVGEUQPEBBDEY-UHFFFAOYSA-N 279.340 0.862 0 40 CCAB COCCNC(=O)c1cn(CC(F)(F)F)nc1N 1548919030 BOKREIJDJSYMTC-UHFFFAOYSA-N 266.223 0.404 0 40 CCAB Cc1cc(C)n2ncc(C(=O)N[C@H](C)Cn3cncn3)c2n1 19116556 IOOOXEYYRDSNEX-SNVBAGLBSA-N 299.338 0.756 0 40 CCAB CS(=O)(=O)N1CC[C@@H](Cc2ccc(Cl)nn2)C1 205706355 NUGLFVGKRYDVIC-QMMMGPOBSA-N 275.761 0.954 0 40 CCAB O=C(N[C@H]1CCCN(C[C@@H]2COCCO2)C1)C1CC1 1889077205 HMNCXCHEVVSHBU-QWHCGFSZSA-N 268.357 0.392 0 40 CCAB Cc1cc(N2CC(n3nccn3)C2)n2ncnc2n1 1889138870 OGEUZXMEYOMQQO-UHFFFAOYSA-N 256.273 0.086 0 40 CCAB O=C(NC1CCN(C2CC2)CC1)c1ccc(O)nn1 29089909 QJVXWZHZCGDZLU-UHFFFAOYSA-N 262.313 0.539 0 40 CCAB COC[C@H](C)CN(C)C(=O)C[C@H]1CSCCN1 195544121 CKBCHXMILQWKFT-MNOVXSKESA-N 260.403 0.822 0 40 CCAB CCN(Cc1ccccc1)C(=O)[C@@H](N)CCS(C)(=O)=O 20486505 HWWPHSWCOZRJNL-ZDUSSCGKSA-N 298.408 0.797 0 40 CCAB in-vitro COCC(=O)N1CC[C@]2(C[C@H](Oc3cccnc3)CO2)C1 2055845224 JFJWNXAGNKBSMI-ZFWWWQNUSA-N 292.335 0.867 0 40 CCAB Cc1ccn2c(=O)c(C(=O)NC[C@@H]3CCCO3)cnc2c1 40535367 ZCKIHDZYFHKOAH-NSHDSACASA-N 287.319 0.912 0 40 CCAB COCCNC(=O)c1ccc(-n2cnnn2)c(C)c1 40510319 BIGHKCMSKOCYDV-UHFFFAOYSA-N 261.285 0.347 0 40 CCAB NC(=O)Cc1ccc(NC(=O)NCc2cc[nH]n2)cc1 40540329 XLEXDQVHPDHUPE-UHFFFAOYSA-N 273.296 0.759 0 40 CCAB CCNC(=O)CN(C)C(=O)CNC(=O)c1ccccc1F 40554405 YZHYZKQMAMRNHU-UHFFFAOYSA-N 295.314 0.150 0 40 CCAB COc1ccc([C@H]2C=C(C(=O)O)Nc3nnnn32)cc1O 101675725 PTSYXVHNMZFRML-MRVPVSSYSA-N 289.251 0.371 0 40 CCAB COc1cccc(OC)c1C(=O)Nc1nnn(C)n1 529520 SGSAQOATEIYAKD-UHFFFAOYSA-N 263.257 0.480 0 40 CCAB Cc1cc(CC(=O)N2CCCC[C@@H]2C(=O)O)no1 82245550 VRFBQMHAGWZNCU-SNVBAGLBSA-N 252.270 0.991 0 40 CCAB Cc1cnc(C(=O)NCC(=O)NCc2ccccc2)cn1 32923033 GXZAFLVWMBMBGI-UHFFFAOYSA-N 284.319 0.831 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC1CCCC1 424155 YIAWMJVYKPCUDG-UHFFFAOYSA-N 287.319 0.749 0 40 CCAB CCOCCN1CCN(CC(=O)Nc2nncs2)CC1 69655621 FHMUABFLOYEYAL-UHFFFAOYSA-N 299.400 0.131 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cc1F 9993321 WUUNCPDRPADPCB-ZCFIWIBFSA-N 274.679 0.915 0 40 CCAB CS(=O)(=O)NC(=O)CCc1nnc(-c2ccccc2)o1 42280377 ZLGNDTDLXYVKNO-UHFFFAOYSA-N 295.320 0.745 0 40 CCAB CCCn1c(N)c(C(=O)C(F)(F)F)c(=O)[nH]c1=O 3287174 NIKHSFPBPSGAOW-UHFFFAOYSA-N 265.191 0.274 0 40 CCAB O=C1CC[C@@H](C(=O)NCCc2ccc3c(c2)OCO3)CN1 48015480 YOZCMQNPVQLFHB-LLVKDONJSA-N 290.319 0.600 0 40 CCAB CC(C)C[C@H]1NC(=O)N(CCCN2CCCC2=O)C1=O 58155329 MHIORIABXODWPW-LLVKDONJSA-N 281.356 0.965 0 40 CCAB COCC(=O)N1CCN(C(=O)c2ccoc2C)CC1 48237046 MMNQZUYYSVGGDN-UHFFFAOYSA-N 266.297 0.519 0 40 CCAB COC(=O)C[C@@H]1CN(Cc2ccccn2)CCO1 83884704 YPOUBFXTSNEFTC-GFCCVEGCSA-N 250.298 0.846 0 40 CCAB O=C(NCCNC(=O)C1CCCC1)c1ccc[nH]c1=O 58344268 BHMIJGWUXVVRTC-UHFFFAOYSA-N 277.324 0.411 0 40 CCAB CN1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1 27935821 KGEGPDMZAPQMMI-UHFFFAOYSA-N 276.262 0.676 0 40 CCAB Cc1ccccc1CN(C)C(=O)NCCNS(C)(=O)=O 45652878 LIGNYCBHJCZUMG-UHFFFAOYSA-N 299.396 0.686 0 40 CCAB CNC(=O)c1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1 12979224 XQHFQWCIQLFHCF-UHFFFAOYSA-N 271.276 0.987 0 40 CCAB C[C@H](NCC(=O)NC1CCOCC1)[C@H](C)n1cccn1 69774066 BWHICAGTQZHYDO-RYUDHWBXSA-N 280.372 0.717 0 40 CCAB NC[C@@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CCO1 63003866 UFKWKPVBNPMGIN-MRVPVSSYSA-N 274.242 0.904 0 40 CCAB Cc1nc(C(=O)NS(=O)(=O)c2cccnc2)cs1 49416869 JLDXNWODKIAALX-UHFFFAOYSA-N 283.334 0.965 0 40 CCAB CCONC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O 65491095 VSGWZSZHLVKOLO-LBPRGKRZSA-N 298.364 0.441 0 40 CCAB CCc1noc(CN2CCC3(CC2)OCCO3)n1 65554791 NKEKSZXNICITRQ-UHFFFAOYSA-N 253.302 0.971 0 40 CCAB CC(=O)N1CCN(C(=O)c2c(C)noc2C)CC1 20894941 DRLCAWSMOMSWDI-UHFFFAOYSA-N 251.286 0.596 0 40 CCAB Cc1cccn2cc(CNS(=O)(=O)c3c[nH]cn3)nc12 96002036 RWUQZJBNYAINHA-UHFFFAOYSA-N 291.336 0.844 0 40 CCAB COc1ccc(NC(=O)CN2CCNC(=O)C2)cc1OC 7844508 YUNDKUHPHDPZAI-UHFFFAOYSA-N 293.323 0.074 0 40 CCAB CN1CCN(C(=O)c2nc(-c3ccccn3)no2)CC1 20678033 RMELZSVRYBLRSG-UHFFFAOYSA-N 273.296 0.519 0 40 CCAB CCn1ccnc1CN1CCN(CC(=O)N2CCC2)CC1 69436655 BGJHZIQMMBPYSU-UHFFFAOYSA-N 291.399 0.253 0 40 CCAB CC[C@H](Oc1ccccc1F)C(=O)NC(CO)CO 97032788 MNWFGIIFPHVWFT-NSHDSACASA-N 271.288 0.453 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(Cc2cccn2C)C1 97051788 VWXDDGPXHMNZGP-LBPRGKRZSA-N 271.386 0.539 0 40 CCAB C[C@H](CCN1CCOCC1)NC(=O)Cc1cccnc1 72287486 CZDPSXVPZARYOE-CYBMUJFWSA-N 277.368 0.851 0 40 CCAB CCN(CCO)C(=O)Nc1ccc(OCCOC)nc1 72282586 DVJXPMUKJZKZOT-UHFFFAOYSA-N 283.328 0.953 0 40 CCAB Cc1nc(N2CCn3ccnc3C2)c2cnn(C)c2n1 97201420 ZCIZOOMETHCMJC-UHFFFAOYSA-N 269.312 0.888 0 40 CCAB OCCn1ncc2c(NC[C@@H]3CCOC3)ncnc21 97200325 MRKBPEZMDXNNMJ-VIFPVBQESA-N 263.301 0.267 0 40 CCAB NS(=O)(=O)Cc1cccc(NC(=O)[C@@H]2CCCO2)c1 95956786 VZXIBXIZWRLNRG-NSHDSACASA-N 284.337 0.593 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CSc2ccccc21 75093070 QFEXAMNTIUOLNV-MRVPVSSYSA-N 276.321 0.604 0 40 CCAB Cc1ccc(C(=O)NCc2nnc3n2CCCC3)c(=O)[nH]1 75120299 XEPBZFNWFCOCHM-UHFFFAOYSA-N 287.323 0.541 0 40 CCAB O=C(COC(=O)CN1CCCC1=O)NCc1cccs1 25069430 ZEVFBTPFHHBJMK-UHFFFAOYSA-N 296.348 0.530 0 40 CCAB CCOC(=O)C(=O)Nc1ccc(Cn2cncn2)cc1 13726700 FPCCSENDWIRJLO-UHFFFAOYSA-N 274.280 0.828 0 40 CCAB Cc1nc(N2CCNCC2)cc(N2CCOCC2)n1 217508339 FOAAKRRIECZXLF-UHFFFAOYSA-N 263.345 0.031 0 40 CCAB OCCNc1nc(NCCO)nc(-c2ccccc2)n1 71774387 ASKIFABXIMMFPR-UHFFFAOYSA-N 275.312 0.347 0 40 CCAB Cc1cncc(C2CCN(S(=O)(=O)N(C)C)CC2)n1 72385333 YWFZCJSRWFGUOS-UHFFFAOYSA-N 284.385 0.771 0 40 CCAB O=S(=O)(C1CC1)N1CCCN(c2ncccn2)CC1 377846024 XXUKHXYUWHDJKU-UHFFFAOYSA-N 282.369 0.481 0 40 CCAB CCN(c1ccc(CC(=N)N)cc1)S(C)(=O)=O 226106223 WQFJROHKDRQVPE-UHFFFAOYSA-N 255.343 0.951 0 40 CCAB O=C1C[C@@H](NS(=O)(=O)c2ccc(F)c(Cl)c2)CN1 75158341 QNGMLSKROWSFKA-ZCFIWIBFSA-N 292.719 0.646 0 40 CCAB CC(=O)N1CCN(C(=O)[C@H](C)OCC(F)(F)F)CC1 40092883 CBYMJRCFQZSMHL-QMMMGPOBSA-N 282.262 0.645 0 40 CCAB COCCN(C)CCNS(=O)(=O)c1cccc(N)c1 61376948 XQLWYGHHLAFLFA-UHFFFAOYSA-N 287.385 0.125 0 40 CCAB in-vitro COCCO[C@H]1COCCN(Cc2ccccn2)C1 85436035 UYSYBDWXKQGBNV-CQSZACIVSA-N 266.341 0.945 0 40 CCAB biogenic,in-vitro CN(C)C(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccc(F)cc1 96181693 UHGPNSOSXONHTP-CHWSQXEVSA-N 280.299 0.812 0 40 CCAB COCCn1cc2c(n1)[C@H](CNC(=O)N(C)C)OCC2 96059721 RRDLIODCTVQQFY-NSHDSACASA-N 282.344 0.415 0 40 CCAB CCS(=O)(=O)[C@H](CO)C(=O)c1ccccc1F 96518811 FGVBJKAVIYGHEC-SNVBAGLBSA-N 260.286 0.804 0 40 CCAB Cc1ncsc1S(=O)(=O)N1CCC(C(=O)O)CC1 95836552 VWWSPDDCGXPKKU-UHFFFAOYSA-N 290.366 0.937 0 40 CCAB CCCN(C(=O)[C@@H](C)CSC)[C@H]1CC(=O)N(C)C1=O 241132749 JLKKOAZUSHOYMY-UWVGGRQHSA-N 286.397 0.981 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCN2CCC[C@H]2C1 247484690 KJRCIPHCLHQXRM-NSHDSACASA-N 285.369 0.760 0 40 CCAB Cc1ccn(CCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n1 257211502 BZBYRGHUZOOXLS-ZIAGYGMSSA-N 292.383 0.249 0 40 CCAB CN(C)[C@@H]1CN(C(=O)CCOc2ccccc2)C[C@H]1O 257303051 SFOYELIJPOXZGI-ZIAGYGMSSA-N 278.352 0.589 0 40 CCAB C[C@@H](CNC(=O)CN1C[C@@H](C)O[C@H](C)C1)n1cncn1 253375411 PSDPGBXDKBJBDA-QJPTWQEYSA-N 281.360 0.065 0 40 CCAB CC1(C)[C@@H](CS(=O)(=O)N2CC(CO)C2)C1(F)F 641419260 JPLCESOYYJNPPF-MRVPVSSYSA-N 269.313 0.532 0 40 CCAB CN(CC(=O)Nc1cc(C(C)(C)C)n[nH]1)S(C)(=O)=O 49448975 OTPXPTXZQDCKIM-UHFFFAOYSA-N 288.373 0.537 0 40 CCAB Cc1nn(C)c(C)c1Nc1ncnc2c1cnn2CCO 97200381 CDYDIPNPMUNVIS-UHFFFAOYSA-N 287.327 0.913 0 40 CCAB CCN(C)S(=O)(=O)NCC1(CO)CCCCC1 95433381 ABCKQXXHRZKZAM-UHFFFAOYSA-N 264.391 0.715 0 40 CCAB CCn1ncc(Br)c1C(=O)NCC(=O)OC 32611027 BQYJONULRXMRFB-UHFFFAOYSA-N 290.117 0.568 0 40 CCAB O=S1(=O)C[C@]2(N3CCOCC3)[C@@H]3CC[C@@H](C3)[C@H]21 5371719 RUGMJOGAFIJJNR-QCNOEVLYSA-N 257.355 0.284 0 40 CCAB CCc1nc2n(n1)[C@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2 17023166 JWHOVMXFTRWHSI-IUCAKERBSA-N 293.327 0.019 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)cc1 107286748 OTSFWMIAKGBISC-DYEKYZERSA-N 279.336 0.622 0 40 CCAB COCC(=O)N1CCC[C@H](Oc2nccnc2N(C)C)C1 225503193 OKARPIQTGCSVGL-NSHDSACASA-N 294.355 0.559 0 40 CCAB COCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 253471209 BMEUXYQQVWQZIG-MNOVXSKESA-N 262.309 0.440 0 40 CCAB C[C@H](NC[C@@H](O)CO)c1ccc(-n2ccnc2)cc1 3422583 IHVXEPXXCRHSJX-SMDDNHRTSA-N 261.325 0.876 0 40 CCAB C[C@H](O)C[C@H]1COCCN1C(=O)c1cscn1 152437224 ZOCCSKIADLPRBU-IUCAKERBSA-N 256.327 0.755 0 40 CCAB NC(=O)[C@H]1CCCN1CC(=O)N1CCCCCC1 66560273 MKUJFJUPMOTLDI-LLVKDONJSA-N 253.346 0.339 0 40 CCAB O=C(c1ccc2nsnc2c1)N1CCOC[C@H]1CO 85469673 CUCGHVVMMKKWRW-SECBINFHSA-N 279.321 0.525 0 40 CCAB COC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1 20149972 VBNOAIDLMBMLML-UHFFFAOYSA-N 278.308 0.744 0 40 CCAB Cc1ccsc1CN(C)C(=O)C[C@@H]1NC(=O)NC1=O 40520904 KMWYNKASFIURCK-QMMMGPOBSA-N 281.337 0.613 0 40 CCAB COc1ccc([C@H]2NC(=O)CC[C@H]2N)cc1OC 1767145 NWEYOHGLPKLTPH-NOZJJQNGSA-N 250.298 0.982 0 40 CCAB CCn1cc(C(=O)N[C@H](C)CN2CCOCC2)c(C)n1 22225432 WPZNYFJNYXWLAU-LLVKDONJSA-N 280.372 0.662 0 40 CCAB CCn1ccc(CNC(=O)c2nc3ncccn3n2)n1 2808617 ZGNLFTLQPOBEBV-UHFFFAOYSA-N 271.284 0.271 0 40 CCAB Cn1ncc2c(NCCNc3cnccn3)ncnc21 47461121 KQRNQFADVAOIOY-UHFFFAOYSA-N 270.300 0.677 0 40 CCAB CC1(C)C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)CCC(=O)O 873727 NIMOMOXLUIGLOQ-UWVGGRQHSA-N 282.340 0.899 0 40 CCAB CC(C)CNC(=O)NC(=O)[C@H](C)N1C[C@@H](C)O[C@H](C)C1 34870100 PICKHWGLRHPYOW-UTUOFQBUSA-N 285.388 0.966 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)/C(=C\C(C)C)NC(C)=O 104193814 LGAKADQGRWTJDJ-JATZPVMKSA-N 282.340 0.826 0 40 CCAB O=C(CCc1ccco1)NC[C@H]1CCS(=O)(=O)C1 44721300 YMDYDMHUQGEOHD-SNVBAGLBSA-N 271.338 0.763 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCCC1=O 44870935 ADHQKNGEVXVZSY-UHFFFAOYSA-N 290.319 0.996 0 40 CCAB COCCCNC(=O)CN1CCCCCCC1=O 44948690 QQUMOTNBTGPTQL-UHFFFAOYSA-N 256.346 0.932 0 40 CCAB Cc1ccc(NCC(=O)N(C)C)c(OCC(=O)N(C)C)c1 58357190 WZGYKFDIOMWMRA-UHFFFAOYSA-N 293.367 0.962 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N(C)Cc2cnn(C)c2)C1 27957259 ZTLFLGXMPAHUTJ-NSHDSACASA-N 286.401 0.829 0 40 CCAB CCCCNC(=O)NCC(=O)NCc1ccco1 48487510 DYXKQUHAZSEXAT-UHFFFAOYSA-N 253.302 0.995 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC[C@](C)(C(=O)O)C1 62912992 FOACHTCLEIFSSQ-ZDUSSCGKSA-N 265.313 0.974 0 40 CCAB O=C1C[C@@H](C(=O)Nc2ccc(F)cc2)n2cnnc2N1 13132440 FNGQNNGYIPLXKO-VIFPVBQESA-N 275.243 0.939 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2ccc3c(c2)COC3)CC1 69982968 WSDBCWVSRLQPBL-GFCCVEGCSA-N 290.363 0.855 0 40 CCAB CCCNC(=O)CN1CCN(Cc2cscn2)CC1 49974981 XHKDAALYLMQVTG-UHFFFAOYSA-N 282.413 0.787 0 40 CCAB Cc1cc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)no1 65419071 VQNMXQAVVZUFFR-VIFPVBQESA-N 287.341 0.137 0 40 CCAB CN1CC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O 6617544 FZISFPNAVPSICR-UHFFFAOYSA-N 265.244 0.658 0 40 CCAB Cc1noc(CNC(=O)N[C@H](CO)Cc2ccccc2)n1 66205786 RFLKGMVMRBOMDB-LBPRGKRZSA-N 290.323 0.781 0 40 CCAB C[C@@H](CNC(=O)c1cscn1)CN1CCOCC1 82259151 YZLYVANQPMTRKN-JTQLQIEISA-N 269.370 0.841 0 40 CCAB NS(=O)(=O)NC[C@@H]1CCCN(CCc2ccccc2)C1 69652720 YFHDDTUBSPGPJW-AWEZNQCLSA-N 297.424 0.734 0 40 CCAB Cc1ccc(C(=O)NCCNC(=O)N2CCOCC2)cc1 5745434 YOIDJXPMTXWJEV-UHFFFAOYSA-N 291.351 0.767 0 40 CCAB COC(=O)NCCC(=O)NCc1ccc2c(c1)OCCO2 69896620 BWGDVCYNLOHPSF-UHFFFAOYSA-N 294.307 0.820 0 40 CCAB CN(CCNC(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2)S(C)(=O)=O 67842842 OIVUWJCRBYVLDF-WOPDTQHZSA-N 286.397 0.596 0 40 CCAB CN(C)S(=O)(=O)N(CC(=O)NC1CC1)c1ccccc1 9191319 GNXYLXAQNCDKSN-UHFFFAOYSA-N 297.380 0.578 0 40 CCAB CC(C)S(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCc2nccn2C1 72278628 IAMDHHGBMKELEF-GHMZBOCLSA-N 299.396 0.526 0 40 CCAB Cc1nc(C(=O)N2CCO[C@@H](C(=O)O)C2)cs1 87428027 FVNMMGIFDDKHNZ-MRVPVSSYSA-N 256.283 0.377 0 40 CCAB C[C@@H](C(=O)N1CCC[C@H]1Cn1cccn1)n1cncn1 71866411 HWRNIFXETVGNLK-RYUDHWBXSA-N 274.328 0.727 0 40 CCAB O=S(=O)(NC[C@@H](O)C(F)(F)F)c1cccs1 95432925 OPYQSIUNQMOQTL-RXMQYKEDSA-N 275.273 0.950 0 40 CCAB Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-] 95857940 UKUDSMQEWVNCOJ-UHFFFAOYSA-N 273.117 0.902 0 40 CCAB O=C(C[C@H]1NC(=O)NC1=O)N[C@H]1CCOc2ccccc21 42814445 ZWEZLWLDOUWPBV-VHSXEESVSA-N 289.291 0.225 0 40 CCAB O=C1CCSC[C@H](C(=O)Nc2ccccn2)N1 75171537 ZKJICHQPIZXKRJ-MRVPVSSYSA-N 251.311 0.642 0 40 CCAB CCN(CC(=N)N)S(=O)(=O)c1ccc(F)cc1 79785788 LEMOYBHRYWOJAF-UHFFFAOYSA-N 259.306 0.772 0 40 CCAB CNc1ccc(C(=O)O)cc1S(=O)(=O)NC1CC1 217697435 DOAFKFGICVPUFG-UHFFFAOYSA-N 270.310 0.867 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc(OC)cc1 218088964 VQAXZCGZMYPFEV-SRVKXCTJSA-N 255.339 0.923 0 40 CCAB CS(=O)(=O)NCCCNC(=O)CCc1ccccc1 31216824 QZKBRTQDLWISPP-UHFFFAOYSA-N 284.381 0.675 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@@H](C)N[C@@H]1C 71255560 XVOQMOGMRVWPRN-KYXWUPHJSA-N 271.313 0.294 0 40 CCAB Cc1cnc(C)c(N2CCC[C@@H](NS(C)(=O)=O)C2)n1 131380559 OTEKZDKPZQMQQV-LLVKDONJSA-N 284.385 0.611 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@@]23C=C[C@@]12CC=CC3 45070895 VCYLHQAOXOQRAP-AGCIHXOGSA-N 269.304 0.907 0 40 CCAB CCC(=O)Nc1cccc(N2C[C@@H](C(N)=O)CC2=O)c1 45953888 XBDQBYRXGFDQKJ-VIFPVBQESA-N 275.308 0.873 0 40 CCAB Cc1ccc(NC(=O)[C@@H]2CS[C@@H](C)C(=O)N2)nc1 227154550 RIIUNVBWRFAQFP-IUCAKERBSA-N 265.338 0.949 0 40 CCAB COC(=O)c1ccc(S(=O)(=O)N2CCCOCC2)o1 96404818 JIZWLWDRHQINDZ-UHFFFAOYSA-N 289.309 0.477 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1n[nH]c2c1CCCCC2 96231529 OEUQCZDLOSBMAK-SECBINFHSA-N 297.380 0.596 0 40 CCAB OCCN1CCO[C@@H]2[C@H](Cn3ccnc3)CC[C@@H]21 96250348 PHGYABWWMIDBIO-RWMBFGLXSA-N 251.330 0.355 0 40 CCAB CN1C(=O)C2(CCN(C(=O)CO)CC2)[C@@H]1c1ccccc1 96080443 GXMGCKYHROHPFY-AWEZNQCLSA-N 288.347 0.801 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)c3ccno3)CC[C@@H]2C1 96082330 HOWGFDSSVBDTLI-ZYHUDNBSSA-N 265.313 0.467 0 40 CCAB CN(C)Cc1cnc2n1CCN(Cc1cnn(C)c1)CC2 96196776 BOCCQCHKUNPSPQ-UHFFFAOYSA-N 288.399 0.737 0 40 CCAB COCCN1CC[C@]2(COCCN(c3ncccn3)C2)C1 96062315 RLQJMVMEHURVHS-HNNXBMFYSA-N 292.383 0.652 0 40 CCAB CN1C(=O)[C@@H]2[C@@H](c3cccnc3)N3C(=O)CC[C@@H]3[C@@H]2C1=O 248044065 PAUXSHYOAIEOKW-LPTSXCQYSA-N 285.303 0.358 0 40 CCAB CN(C)C[C@@H]1CN(C(=O)Cc2ccccn2)Cc2cncn21 248147029 WCZUSPAGOCPGSJ-OAHLLOKOSA-N 299.378 0.966 0 40 CCAB Cc1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)n(C)n1 43432934 VQBDDWOMUGJKTA-VIFPVBQESA-N 286.357 0.285 0 40 CCAB CNc1nc([C@H]2CCN(CCO)C2)nc2c1CCN(C)C2 257231924 GISJIIPGFMGBQW-NSHDSACASA-N 291.399 0.288 0 40 CCAB CCOC(=O)c1cn(C)nc1C(=O)N1CCOCC1 253406969 VKMZAYWAQADZOO-UHFFFAOYSA-N 267.285 0.069 0 40 CCAB C[C@@]12CCN(C(=O)CN3CCOCC3)[C@@H]1CC[C@@H](O)C2 257226379 FKKNIKQHZLSRSD-NFAWXSAZSA-N 282.384 0.471 0 40 CCAB CCOC[C@H]1CCS(=O)(=O)C12CN(c1ncccn1)C2 253387312 ZYCPSEVESAESPS-LLVKDONJSA-N 297.380 0.507 0 40 CCAB CNC(=O)CN1CCO[C@H](c2cc(N(C)C)cc(C)n2)C1 257321312 WBCDREYHUAVANX-AWEZNQCLSA-N 292.383 0.575 0 40 CCAB O=C(O)CCc1nc2[nH]c(C(F)F)cc(=O)n2n1 100649367 RYZPHVTUDAZDQB-UHFFFAOYSA-N 258.184 0.372 0 40 CCAB COC[C@@]1(CC(=O)N(C)C)CN(Cc2ncc[nH]2)CCO1 585277344 UXZKOUFKHIXDHZ-CQSZACIVSA-N 296.371 0.105 0 40 CCAB CCNC(=O)[C@H](C)NS(=O)(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 585142382 VLRLAFYWMUOZEC-BJDJZHNGSA-N 288.413 0.867 0 40 CCAB CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2cnc[nH]2)C1 585275587 HBJYQSOFWIWFDO-AWEZNQCLSA-N 294.355 0.557 0 40 CCAB CN1C(=O)c2ccc(C(=O)OCCn3cccn3)cc2C1=O 52765951 BYVMEKOFEXIWBA-UHFFFAOYSA-N 299.286 0.966 0 40 CCAB CCN1CCC[C@@H]1CNC[C@@H](O)COC[C@H]1CCCO1 245228446 YRDKALRBQVJZKD-RBSFLKMASA-N 286.416 0.617 0 40 CCAB CNC(=O)N[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 4373460 QESBUWVWASBQSM-VIFPVBQESA-N 263.297 0.730 0 40 CCAB NC(=O)c1nn(-c2ccccc2)nc1/C=C\C(=O)O 5007808 PKDFPKIWOYJAJE-SREVYHEPSA-N 258.237 0.464 0 40 CCAB Cn1ccnc1N1CCN(CC(=O)NC2CCCC2)CC1 13694355 WLRCAYAFVPZYHY-UHFFFAOYSA-N 291.399 0.601 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 16642939 KMYWAWNFHYXAHZ-UHFFFAOYSA-N 284.337 0.067 0 40 CCAB Cc1nc(SCC(=O)N[C@H]2CCCNC2=O)oc1C 19559453 RHGPWRUCANETLK-VIFPVBQESA-N 283.353 0.778 0 40 CCAB CC(=O)N(C)[C@H]1CC[C@H](NC(=O)[C@@H](N)C(C)C)CC1 100177673 OBIQGWBEVSUZAO-XQQFMLRXSA-N 269.389 0.875 0 40 CCAB COC[C@@H](C)CN(C)C(=O)C[C@@H]1CSCCN1 195544116 CKBCHXMILQWKFT-WDEREUQCSA-N 260.403 0.822 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(CC(F)(F)F)C2)C1=O 89869830 UUUJOJRUKUUBFL-JTQLQIEISA-N 279.262 0.953 0 40 CCAB COc1ccc(NC(=O)Cn2cccnc2=O)cn1 31780874 XMJQDUMHTKENAS-UHFFFAOYSA-N 260.253 0.286 0 40 CCAB CN(CC(N)=O)CC(=O)N(Cc1ccccc1F)C1CC1 51826720 KCXMRGSPRJCADX-UHFFFAOYSA-N 293.342 0.734 0 40 CCAB Cn1nnnc1-c1cccc(NC(=O)c2ccc(=O)[nH]n2)c1 21129803 WEPWJRHBPWZFKY-UHFFFAOYSA-N 297.278 0.213 0 40 CCAB COC(=O)CSc1nnc(-c2ccccn2)n1N 524716 STPAQELDDQYDGN-UHFFFAOYSA-N 265.298 0.319 0 40 CCAB CN1C(=O)N(C)[C@@H](O)[C@@](Cl)(Br)C1=O 1642629 KQQVKJJBCQARKS-DZSWIPIPSA-N 271.498 0.159 0 40 CCAB COC(=O)CCCCCCNS(=O)(=O)N(C)C 32804296 UCTXCJXWWDZLND-UHFFFAOYSA-N 266.363 0.506 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)NCCc1cccs1 33028525 FNFJCBVPIPNYSJ-SECBINFHSA-N 281.337 0.395 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)CN1CCSC1=O 42367546 HHFAOHMUZMGWOE-SECBINFHSA-N 268.342 0.557 0 40 CCAB Cc1ncsc1C(=O)NCCN1CCCS1(=O)=O 61597714 OYJLNPNCSGAIOL-UHFFFAOYSA-N 289.382 0.217 0 40 CCAB CCOC(=O)N1CCC(NC(=O)c2ccc[nH]c2=O)CC1 24472747 IYRDAHCYBFMQKE-UHFFFAOYSA-N 293.323 0.726 0 40 CCAB O=C(NC1CCC(O)CC1)NC1CCC(O)CC1 24975985 CHWFTRBAEVNHFK-UHFFFAOYSA-N 256.346 0.893 0 40 CCAB O=C(NCc1nnc2n1CCC2)Nc1ccccn1 45388256 JBRZORYCKCWTFB-UHFFFAOYSA-N 258.285 0.941 0 40 CCAB Cc1cc(NC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)no1 12893703 ZTZJGAVAWKKEMC-MRVPVSSYSA-N 273.314 0.634 0 40 CCAB C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)CN(C)C1=O 12936744 PCBZYNJBXACUJB-JTQLQIEISA-N 287.319 0.858 0 40 CCAB O=C(O)c1cccc(CNS(=O)(=O)C[C@@H]2CCCO2)c1 63155540 NKBGHSGNEWEJLJ-LBPRGKRZSA-N 299.348 0.983 0 40 CCAB COCCN(CC(=O)O)S(=O)(=O)c1cccc(F)c1 49607004 ABUDJVGQSKOEKM-UHFFFAOYSA-N 291.300 0.547 0 40 CCAB C[C@H](NC(=O)NC[C@@H]1CCCO1)c1nncn1C 65439951 KCNAWNXBMZSCNI-IUCAKERBSA-N 253.306 0.354 0 40 CCAB COC(=O)CSc1nc(NC#N)nc(NC(C)C)n1 4813932 NKWSDAFLMMAKMI-UHFFFAOYSA-N 282.329 0.850 0 40 CCAB C[C@H]1CCCCN1C(=O)COC(=O)c1nccnc1N 7006990 KOEJXAAJNBRXJF-VIFPVBQESA-N 278.312 0.617 0 40 CCAB CCc1nc([C@H]2CCCN2CCS(N)(=O)=O)no1 78869629 SCUCVVSXWOUIQP-MRVPVSSYSA-N 274.346 0.057 0 40 CCAB NS(=O)(=O)CCCN1CCCC[C@H]1Cn1cccn1 71875329 NOAFJLNPULDNOL-LBPRGKRZSA-N 286.401 0.416 0 40 CCAB C[C@H]1CN(CCOCC(F)(F)F)CCN1C[C@@H](C)O 71864566 HQYSIRDSGKCRFQ-WDEREUQCSA-N 284.322 0.952 0 40 CCAB C[C@H](O)CN1CCN(C[C@@H](O)c2ccccc2F)CC1 71877142 LPMDTDRHUYWSON-SWLSCSKDSA-N 282.359 0.858 0 40 CCAB Cn1ccnc1SCC(=O)N[C@@H]1CCCS1(=O)=O 72265546 IFNHGIGOCLMMQS-VIFPVBQESA-N 289.382 0.163 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(=O)n(C)c1 84456857 YWFMVLLJINRGAL-NSHDSACASA-N 280.324 0.703 0 40 CCAB CC(C)OCCCN1CCC[C@H]1CS(N)(=O)=O 95401465 FYVBRZKKWNSNEA-NSHDSACASA-N 264.391 0.554 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccoc2)C1=O 408549265 RRMSDCNSEPLPDU-XBXARRHUSA-N 250.210 0.345 0 40 CCAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOC3)C2=O)c(C)[nH]1 129718976 NEBVDTAZARWJOD-AWEZNQCLSA-N 291.307 0.525 0 40 CCAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O 39392799 QGJDXUIYIUGQGO-RKDXNWHRSA-N 286.328 0.975 0 40 CCAB Cn1cc(C(=O)N2CCC(C)(c3nncn3C)CC2)cn1 72386009 ATQKDEDSDTUYRW-UHFFFAOYSA-N 288.355 0.743 0 40 CCAB CN(C)C(=O)[C@]1(C)CC(c2cnc(N(C)C)nc2)=NO1 226083874 HIGAYQJRNPGVOH-ZDUSSCGKSA-N 277.328 0.514 0 40 CCAB O=S(=O)(c1cccs1)N1CC(n2ccnn2)C1 225693963 RSAYIFWGSVOBOZ-UHFFFAOYSA-N 270.339 0.585 0 40 CCAB C[C@H](Nc1ncnc2c1cnn2C)c1nncn1C 48337092 WKPCIKBYQFSVTN-ZETCQYMHSA-N 258.289 0.665 0 40 CCAB COC(=O)c1cc(-n2cnnc2)ccc1N1CCOCC1 226276361 NLTZCADVDFRKOJ-UHFFFAOYSA-N 288.307 0.891 0 40 CCAB COc1ccc(C(=O)O)cc1N1C[C@@H](C(=O)O)CC1=O 45953259 IJNPIJAKNVHSRF-QMMMGPOBSA-N 279.248 0.831 0 40 CCAB O=C(CCCc1nnc2ccccn12)N=c1[nH]cc[nH]1 96117109 JDNDIFWUHHIUPQ-UHFFFAOYSA-N 270.296 0.836 0 40 CCAB CN(C)C(=O)[C@H]1CCCCN1[C@@H](CN)C(F)(F)F 96529453 RZDGNRCXYYIABA-BDAKNGLRSA-N 267.295 0.819 0 40 CCAB c1ncn2c1CNC[C@@H]2COCC1CCOCC1 247909332 XYPCNWVFPDWPEV-CYBMUJFWSA-N 251.330 0.971 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2c(C)noc2C)CCO1 257249360 JHXAZAGQHKNPFV-CYBMUJFWSA-N 281.312 0.269 0 40 CCAB CN1CCN(C2CCCC2)C[C@H](C(=O)N(C)C)C1 257308879 TYOZWOZZXTYUTN-GFCCVEGCSA-N 253.390 0.881 0 40 CCAB Cc1ccc(C(=O)N2CCN(C(C)C)[C@H](C(N)=O)C2)cn1 257314393 UWTJUYGUFQACFB-ZDUSSCGKSA-N 290.367 0.410 0 40 CCAB CO[C@H](CNC(=O)C(=O)NC1CC1)c1ccsc1 96097456 LFGABRAGTOCEDX-SNVBAGLBSA-N 268.338 0.830 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](CC(=O)N(C)C)C1 585095384 UAJODOWZGSWNCC-RAIGVLPGSA-N 290.367 0.901 0 40 CCAB CC[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C 408998454 LWZXHKWFRMWLFA-RKDXNWHRSA-N 287.360 0.670 0 40 CCAB CN(CCNS(C)(=O)=O)[C@@H]1CCCc2c1cnn2C 96483404 GQIRSTCOGPSCSA-LLVKDONJSA-N 286.401 0.279 0 40 CCAB O=S1(=O)CCCN1Cc1nnnn1-c1ccccc1 96402713 PZAGDDSYCRFOGQ-UHFFFAOYSA-N 279.325 0.198 0 40 CCAB CC[C@H](O)CN1CCCN(C2CCOCC2)CC1 96415708 CXGNVFYUWFIVGW-AWEZNQCLSA-N 256.390 0.944 0 40 CCAB CSc1nccc(N2CCN(S(C)(=O)=O)CC2)n1 1889130279 QRTXODFSAWJWFD-UHFFFAOYSA-N 288.398 0.280 0 40 CCAB O=C(O)[C@H]1CCCN1C[C@H](O)COc1ccccc1 5604096 LGSWAXAARQWUCZ-WCQYABFASA-N 265.309 0.975 0 40 CCAB O=C(Cn1cncn1)NC[C@H]1Cc2ccccc2O1 19375162 DXJQQFNZWPHWNK-LLVKDONJSA-N 258.281 0.398 0 40 CCAB NC(=O)[C@H]1CCCN1Cc1ccc2c(c1)OCCO2 112980240 IWZMOOMZGMUIRS-LLVKDONJSA-N 262.309 0.908 0 40 CCAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)NN1CCOCC1 484081 BUEGOBZNNRGGOC-NXEZZACHSA-N 256.302 0.241 0 40 CCAB O=C(CNc1cccc(F)c1)N[C@H]1CCS(=O)(=O)C1 12600675 IHFYCQJKIGRZOF-NSHDSACASA-N 286.328 0.541 0 40 CCAB CN1C(=O)[C@H]2CN(c3ncnc(C4CC4)c3F)C[C@@H]2C1=O 1888834092 HORUOEBZHOUTKG-IUCAKERBSA-N 290.298 0.544 0 40 CCAB C[C@H](OC(=O)c1ccc(O)cc1)C(=O)N1CCNC1=O 29994519 DTYRAPPRQTVEKE-QMMMGPOBSA-N 278.264 0.489 0 40 CCAB CC(=O)N1CCN(CC(=O)NCc2ccc(F)cc2)CC1 36389722 WQNFPXBWRPZSOH-UHFFFAOYSA-N 293.342 0.606 0 40 CCAB Cc1nccn1CCNC(=O)C(=O)Nc1nccs1 38724046 VWTGRLSWDBGTQS-UHFFFAOYSA-N 279.325 0.403 0 40 CCAB CC(=O)N1CCC(N2CC[C@H](O)[C@]3(CCCO3)C2)CC1 2037849938 RJFUYQXGAQJQSO-GJZGRUSLSA-N 282.384 0.613 0 40 CCAB CNC(=O)C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 10220992 PZTLASZSSFEKSF-UHFFFAOYSA-N 275.308 0.806 0 40 CCAB NC(=O)c1ncn2c1CC[C@H](C(=O)N1CCCCC1)C2 2055713885 VMGLNJZBPRVZGU-JTQLQIEISA-N 276.340 0.557 0 40 CCAB COc1ccc(C)cc1CC(=O)NCCN1CCOCC1 40465335 HSUDPUPQSCEMKC-UHFFFAOYSA-N 292.379 0.995 0 40 CCAB COC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)N(C)C)C1 40520898 PBZLDNOGPXBERY-QWRGUYRKSA-N 271.361 0.531 0 40 CCAB Cc1nc(C(=O)N(C)C[C@@H](C)O)ccc1C(=O)O 51843071 BYXZBHDJDPTVMD-SSDOTTSWSA-N 252.270 0.541 0 40 CCAB Cc1cnc(N[C@H]2CCC(=O)N(C)C2)nc1N(C)C 32533099 WBJHSJRODYHFQU-JTQLQIEISA-N 263.345 0.884 0 40 CCAB CN(C(=O)CC[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 46196933 BWCFDYQHTSAYNK-MNOVXSKESA-N 275.370 0.591 0 40 CCAB CN(C)C[C@@H]1CC2(C[C@@H](CN(C)C)C1=O)OCCO2 1717644 HUKZKSRXCLONOL-RYUDHWBXSA-N 270.373 0.448 0 40 CCAB NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1 2654751 KJVSSHFTAKRZCO-UHFFFAOYSA-N 270.672 0.098 0 40 CCAB COc1ccc(N2C(=O)c3ccccc3S2(=O)=O)nn1 6441767 DEEYZELJVMFJRM-UHFFFAOYSA-N 291.288 0.834 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)c2ccc(=O)n(C)n2)no1 76043358 AJEJUZBXTRBUSY-SNVBAGLBSA-N 289.295 0.449 0 40 CCAB COc1cc(C=O)ccc1OC(=O)C[C@H]1NC(=O)NC1=O 8470923 SDTHSEGLDNDNGY-MRVPVSSYSA-N 292.247 0.011 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)c1ccc2[nH]nnc2c1 47152110 BUABEYKNNGUJSX-JTQLQIEISA-N 289.339 0.408 0 40 CCAB CN1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1 61468737 QZRNTLHEJHGMIJ-UHFFFAOYSA-N 271.361 0.675 0 40 CCAB CCN1C[C@@H](C(=O)NC[C@@H](c2ccco2)N(C)C)CC1=O 47426864 IMPOEFQUWCZGAN-RYUDHWBXSA-N 293.367 0.867 0 40 CCAB O=C(O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5[C@@]2(Br)C41OCCO1 104080421 NRCDDCNCNQHXNF-XUWWYNSBSA-N 299.120 0.699 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1ccncc1 24690329 IPTCZJOIQPVBLR-GFCCVEGCSA-N 297.380 0.626 0 40 CCAB CS(=O)(=O)N1C[C@@H]2C[C@@H](C1)Cn1c2cccc1=O 100647361 BVOBATZVZLUAFT-UWVGGRQHSA-N 268.338 0.227 0 40 CCAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)OCC(N)=O)C2=O 25082141 PMHLWKPYGRCNSB-MRVPVSSYSA-N 290.275 0.008 0 40 CCAB O[C@H](CN1CCCC[C@@H]1Cn1cccn1)Cn1cccn1 106786998 MDMPEJCURGNABH-HUUCEWRRSA-N 289.383 0.995 0 40 CCAB Nc1nc(NS(=O)(=O)c2ccccc2)cc2ncnn12 1406485 HPBLKPWUNCTOID-UHFFFAOYSA-N 290.308 0.507 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)[C@H]1CCS(=O)(=O)C1 48263319 RTKSMKCQFLHDRF-QWRGUYRKSA-N 275.370 0.306 0 40 CCAB CN(Cc1ccccc1)C[C@H](O)CN1CCC[C@H](O)C1 58159295 IRFGNEMDWWWVJJ-HOTGVXAUSA-N 278.396 0.936 0 40 CCAB O=C(C1CCC1)N1CCN([C@H]2CCC[C@@H]2O)CC1 78788307 QUTRSVQTNBCZOS-STQMWFEESA-N 252.358 0.844 0 40 CCAB Cc1cc(CN(C)C(=O)[C@H]2CC(=O)N(C3CC3)C2)no1 44916659 NJVUQHATMUCHKS-JTQLQIEISA-N 277.324 0.952 0 40 CCAB C[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)[C@@H]1CCCO1 27867122 HIGXZEZJNOTACY-MFKMUULPSA-N 287.323 0.960 0 40 CCAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)OCC(=O)N(C)C 10945540 HOMNWDXWGJHMLP-NOZJJQNGSA-N 279.292 0.846 0 40 CCAB C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCOCC1)CS2 36644298 OSRLWDZSYMVCJO-JOYOIKCWSA-N 270.354 0.299 0 40 CCAB COc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1OC 62591956 RYTOUSHVEVRLQA-UHFFFAOYSA-N 276.248 0.948 0 40 CCAB Nc1cccc(C(=O)N2CC[C@@H](N3CCCC3)C2)n1 62984909 ZHODESDKSGVJIK-LLVKDONJSA-N 260.341 0.974 0 40 CCAB CC(=O)N1CCN(CC(=O)Nc2c(C)nn(C)c2C)CC1 38419480 NXBARJXOJUZYKV-UHFFFAOYSA-N 293.371 0.140 0 40 CCAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)NCCN)C2)o1 63179168 CYMORWGJCQWENT-NSHDSACASA-N 279.340 0.515 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)c3ccco3)CC2)N1 17169602 JBFYOGFWQPTGQU-UHFFFAOYSA-N 263.253 0.094 0 40 CCAB CCN1CCN(C2CCN(CCOC)CC2)C1=O 69511912 HBBJGFGPANIGMO-UHFFFAOYSA-N 255.362 0.855 0 40 CCAB CN1N=C(C(=O)OCCOCC(F)(F)F)CCC1=O 69660396 XIEFLIKUHGQHEG-UHFFFAOYSA-N 282.218 0.717 0 40 CCAB CCN(CC)S(=O)(=O)N[C@@H](C)[C@H]1CCCO1 65592160 BHZQTAAKBLVMMP-VHSXEESVSA-N 250.364 0.730 0 40 CCAB CC1(C)OC[C@H]([C@@H]2OC(=O)[C@@H]3OC(C)(C)O[C@@H]23)O1 15306719 OFZPAXSEAVOAKB-RYPBNFRJSA-N 258.270 0.583 0 40 CCAB CSc1ccc(C(=O)NCC(=O)N(C)C)cn1 67964443 RNGYBVFWGZMDKU-UHFFFAOYSA-N 253.327 0.622 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1 8058303 CZXXYCLJFVLORG-UHFFFAOYSA-N 292.307 0.768 0 40 CCAB CN1C[C@H](NC(=O)c2ccnc(F)c2)CCC1=O 78834410 COUOPMZPJPEDCN-SECBINFHSA-N 251.261 0.571 0 40 CCAB Cc1c[nH]/c(=N/C(=O)c2ccc3c(c2)nnn3C)[nH]1 95429568 WNGYXGJFZJQKBL-UHFFFAOYSA-N 256.269 0.674 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CCc1cccnc1 88374774 SPYMMXZEFUXJDU-LLVKDONJSA-N 264.281 0.326 0 40 CCAB COc1ccc(CN2C[C@@H](C(N)=O)CC2=O)c(OC)c1 85347658 IIQYBUHFIPGYKX-JTQLQIEISA-N 278.308 0.538 0 40 CCAB CNC(=O)[C@H](NCc1ccn(C)c(=O)c1)c1ccccc1 95955455 MHMXYYDOYAHRHW-OAHLLOKOSA-N 285.347 0.962 0 40 CCAB CC(C)NC(=O)CNC(=O)NC1Cc2ccccc2C1 95940998 FERKGNINPJYEFM-UHFFFAOYSA-N 275.352 0.978 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)cc1 74812583 PUURXEWVXHYCDJ-UHFFFAOYSA-N 294.376 0.990 0 40 CCAB C[C@@H](C(=O)N1CCCCCC1)N1CCN(CCO)CC1 89420141 FWOOZCSCMXVZLE-AWEZNQCLSA-N 283.416 0.387 0 40 CCAB Cc1[nH]ncc1CCCNC(=O)NC[C@@H]1CCOC1 89544523 FJMDMVHKNIQDFO-NSHDSACASA-N 266.345 0.986 0 40 CCAB Cc1cc(NC(=O)N2CCO[C@H](C(N)=O)C2)cnc1Cl 75110162 OWFUISSBBHOGAN-VIFPVBQESA-N 298.730 0.761 0 40 CCAB CC[C@@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@@H]1N(C)C 89948329 YHEIECBIDZNDOR-MNOVXSKESA-N 267.373 0.311 0 40 CCAB COc1cc(N2Cc3cncn3[C@@H](CN(C)C)C2)ncn1 306142216 WTMZSBGEKJYZJQ-LBPRGKRZSA-N 288.355 0.805 0 40 CCAB CSc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1 218761587 AIQYEBRXQJNBJI-SNVBAGLBSA-N 293.352 0.707 0 40 CCAB CNC(=O)c1cccc([C@H]2CCCN(C(=O)CO)C2)n1 72380845 IFMCOUABFDWOJO-JTQLQIEISA-N 277.324 0.140 0 40 CCAB Cc1cccc(C(=O)NCCCN2C(=O)CNC2=O)c1 78712874 ITGAALGZLRGITR-UHFFFAOYSA-N 275.308 0.667 0 40 CCAB Cc1cc(C(=O)NCCO)nc(N2CCCC2)n1 72241135 QRRMNXSZYCSEFL-UHFFFAOYSA-N 250.302 0.107 0 40 CCAB Cc1ccc(=O)n(CC(=O)NCCOc2ccccc2)n1 44394556 QKTDWDFKCNWCGO-UHFFFAOYSA-N 287.319 0.747 0 40 CCAB COC(=O)CN1CCN(C(=O)[C@H]2CC=CCC2)CC1 195571279 BIPZRMXHIUJXGU-LBPRGKRZSA-N 266.341 0.660 0 40 CCAB COC(=O)N1CCC(CNS(C)(=O)=O)CC1 43956668 VIPXPCZLXSSVFP-UHFFFAOYSA-N 250.320 0.014 0 40 CCAB CC(C)c1n[nH]c(NC(=O)[C@@H]2CC(=O)N(C)C2)n1 95479915 JRPQLCOVESUVCU-SSDOTTSWSA-N 251.290 0.345 0 40 CCAB CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 96057806 IHWLBCREMOVVDV-YNEHKIRRSA-N 277.324 0.885 0 40 CCAB CCO[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)CCN2C1 96183149 LGSCWUFPJSGNGB-QWHCGFSZSA-N 277.368 0.960 0 40 CCAB NC(=O)C1CCN(C(=O)c2cc3n(n2)CCCO3)CC1 90583571 ZKNCUNXMSFABDC-UHFFFAOYSA-N 278.312 0.003 0 40 CCAB CC(C)C(=O)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1 96246482 KJPBJUFGNXRFGU-MCIONIFRSA-N 282.384 0.733 0 40 CCAB Cn1cc(CN2C[C@H]3CN(c4ncccn4)C[C@H]3C2)cn1 96182356 DDFUAVUJUFERJP-OKILXGFUSA-N 284.367 0.778 0 40 CCAB COC(=O)C[C@H](O)C1CN(C(=O)OC(C)(C)C)C1 95076223 RMEWSSZNDWQGOU-VIFPVBQESA-N 259.302 0.777 0 40 CCAB NC(=O)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)O 96111430 FTYZUGZNDHQHFV-NSHDSACASA-N 293.323 0.247 0 40 CCAB biogenic,in-vitro CN1C(=O)[C@@H]2C[C@@H](CN2C2COC2)Oc2ccccc21 96111903 YKLUPJIECJTFAO-AAEUAGOBSA-N 274.320 0.884 0 40 CCAB biogenic,in-vitro O=C(NCc1n[nH]c(=O)[nH]1)c1ccc(Cl)cn1 96450064 PZSXPHBINMUMII-UHFFFAOYSA-N 253.649 0.076 0 40 CCAB CC(C)N1CCN(Cc2ccncc2)C[C@H]1C(N)=O 248024502 VWQHRTKWTVGHPN-ZDUSSCGKSA-N 262.357 0.462 0 40 CCAB c1cc(C[C@@H]2COCCN(Cc3c[nH]cn3)C2)ncn1 257318883 VPUWSCDIPZJGKL-LBPRGKRZSA-N 273.340 0.891 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)CCCN2CCCC2)CCO1 257263424 LPWLEEIIEZNDCG-HNNXBMFYSA-N 297.399 0.226 0 40 CCAB O=C(Nc1cnccn1)c1cc(N2CCOCC2)ncn1 252503882 VGYXRLUCZZHUGJ-UHFFFAOYSA-N 286.295 0.356 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1nncs1 43509962 IBLPPNRSSALQRH-SSDOTTSWSA-N 290.370 0.291 0 40 CCAB CN1CCN(S(=O)(=O)N(C)C)C[C@H]1Cc1ccccc1 252496715 PPPMEPLTGJJGDI-CQSZACIVSA-N 297.424 0.652 0 40 CCAB COc1ccc(OCC(=O)NCC(C)C)c(C(N)=O)c1 51970620 ULDDQABLPJOZHS-UHFFFAOYSA-N 280.324 0.945 0 40 CCAB COc1cc(N2CCN(c3cc(C)ncn3)CC2)ncn1 302161058 PQNMFPFVJPUPBX-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB C[C@H](C(N)=O)n1nc(-c2cccs2)cc(N)c1=O 19077504 LJKRVEGANCVWIR-ZCFIWIBFSA-N 264.310 0.600 0 40 CCAB CCC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C)C1 19767293 KNWZJQIDEPPGGN-JTQLQIEISA-N 263.345 0.797 0 40 CCAB Cc1cc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)no1 5809602 JOKSNBLJCNUNLB-KKHAAJSZSA-N 264.237 0.576 0 40 CCAB CCOC(=O)C(Sc1nncn1C)C(=O)OCC 5952712 RBNHFVAOUIMXFB-UHFFFAOYSA-N 273.314 0.402 0 40 CCAB Cc1oc(=O)oc1Cn1c(=O)c2ccccc2n(C)c1=O 12372699 AWSMSJWRYMLGGD-UHFFFAOYSA-N 288.259 0.603 0 40 CCAB COC(=O)C1=NN(c2ccccc2)[C@H](C(=O)OC)C1 16189714 RRGCAQZNROZQHX-NSHDSACASA-N 262.265 0.967 0 40 CCAB CCc1cc(=O)[nH]c([C@@H]2CCCN2C(=O)COC)n1 19522532 DNLPFONNDLEDCB-JTQLQIEISA-N 265.313 0.642 0 40 CCAB Cn1ccnc(N2CC[C@@H](C(=O)NC(C)(C)C)C2)c1=O 1889065306 GLZZWNRFJQBCLP-SNVBAGLBSA-N 278.356 0.521 0 40 CCAB COc1nc(OC)nc(N2CC(Cn3ccnc3C)C2)n1 1889099250 ZYFAUEFYKKPGRS-UHFFFAOYSA-N 290.327 0.530 0 40 CCAB CC(C)CN1CCN(C(=O)CN2CCOCC2)CC1 40487675 JYTLFAYVZPUOQX-UHFFFAOYSA-N 269.389 0.119 0 40 CCAB COc1nccn2c(CNC(=O)Cc3ccccc3)nnc12 238860814 KPUIJIJTIHQXGT-UHFFFAOYSA-N 297.318 0.992 0 40 CCAB CNC(=O)[C@H]1C[C@]2(CO1)CN(Cc1ccncc1)CCO2 2056226174 MFKYLRKGNFFYPJ-UKRRQHHQSA-N 291.351 0.188 0 40 CCAB CCN1CCO[C@H]2CN(C(=O)CC3(O)CCC3)CC[C@H]2C1 1565553037 HZVPIRPQYHRDJK-KBPBESRZSA-N 296.411 0.861 0 40 CCAB Cc1cc(C)cc(-n2nnc3c(=O)n(CC(N)=O)cnc32)c1 5057234 HSEMZJPASPRRGV-UHFFFAOYSA-N 298.306 0.079 0 40 CCAB O=C1NCCN1C(=O)NCc1nc(C2CCOCC2)no1 575619024 ZMCIUGJWSWXCRR-UHFFFAOYSA-N 295.299 0.198 0 40 CCAB OC1CCN(C[C@@H](O)COc2ccccc2)CC1 40459077 NRULFSJWDKWYNO-CYBMUJFWSA-N 251.326 0.883 0 40 CCAB C[C@@H](CN1CCCCC1)NC(=O)c1nn(C)cc1C(=O)O 20616232 DYXUBOABASTZID-JTQLQIEISA-N 294.355 0.723 0 40 CCAB CCn1cc(Nc2ncnc3[nH]ncc23)c(C(N)=O)n1 41121112 YTTKJKRPWXVXIJ-UHFFFAOYSA-N 272.272 0.412 0 40 CCAB Cc1cc(C(=O)N[C@@H](C)CN2CCOCC2)on1 32931046 MJGUEDSGOCYFEB-JTQLQIEISA-N 253.302 0.434 0 40 CCAB CONC(=O)CNC(=O)c1cccc(Br)c1 32902783 MHJYQNBIDXVERL-UHFFFAOYSA-N 287.113 0.857 0 40 CCAB OC[C@@H]1O[C@H](n2c(Cl)nc3ccccc32)[C@@H](O)[C@@H]1O 4823941 INKPVXRUWGSVMM-VLEAKVRGSA-N 284.699 0.301 0 40 CCAB CCCCCC(=O)NCCNC(=O)c1cnccn1 7871452 VIUFHALJFVARRV-UHFFFAOYSA-N 264.329 0.903 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)[C@H]1CC(=O)N(C2CC2)C1 41997287 XTUONTGGKGFWJO-NSHDSACASA-N 276.340 0.389 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)[C@@H]1CCCN(C(N)=O)C1 42501097 IMWBCQFSJYIPBO-GHMZBOCLSA-N 279.344 0.179 0 40 CCAB Cc1nc(C)c(C(=O)NCCN2CCOCC2)s1 54484305 OXEFBWFHAWNPGF-UHFFFAOYSA-N 269.370 0.822 0 40 CCAB NC(=O)c1nnn2c1nc(N)c1ncc(C(F)(F)F)cc12 1391403 TZMJOGWHASCVTL-UHFFFAOYSA-N 297.200 0.372 0 40 CCAB CC(=O)Nc1ccc(C(=O)N2CCO[C@H](C(=O)O)C2)cc1 43702490 OWEBYEYCAGWMMI-LBPRGKRZSA-N 292.291 0.571 0 40 CCAB CC(=O)OC[C@H]1[C@H](OC(C)=O)C[C@H]2OC(=O)C[C@H]12 104281505 DOCCMIOGWPGCIS-GWOFURMSSA-N 256.254 0.433 0 40 CCAB CCN(C(=O)CN1CCCC[C@H]1C(=O)O)C1CC1 35298607 NXJZEDKOBZDNBA-NSHDSACASA-N 254.330 0.936 0 40 CCAB COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 101358098 UKBDXPSZFQKEHF-LPWJVIDDSA-N 299.282 0.916 0 40 CCAB Cn1nccc1CN1CCC2(CC(NS(C)(=O)=O)C2)C1 108526905 TWEGUBAHZYNYPK-UHFFFAOYSA-N 298.412 0.324 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N(C1CCCCC1)C1CC1 58289876 WTWRIVILNROWPK-UHFFFAOYSA-N 291.351 0.860 0 40 CCAB CCCNC(=O)NC(=O)CNc1ccc(C(N)=O)c(F)c1 58356688 MNGHTNIRMFDVSF-UHFFFAOYSA-N 296.302 0.572 0 40 CCAB O=C(c1ccc(O)nn1)N1CCN(Cc2ccncc2)CC1 28692682 PVTLGLXYJXPJOE-UHFFFAOYSA-N 299.334 0.535 0 40 CCAB CC1=NN(C(=O)Cn2cccn2)[C@@](O)(C(F)(F)F)C1 6263583 KIHODZIQPKNGPJ-VIFPVBQESA-N 276.218 0.742 0 40 CCAB CCCc1noc(CCC(=O)N2CCOCC2)n1 65539552 VEOKXPNKBQCVKP-UHFFFAOYSA-N 253.302 0.814 0 40 CCAB C[C@@H](NC(=O)NCCn1ccnc1)c1nncn1C 69351444 UEHMRAPQZOFVQY-SECBINFHSA-N 263.305 0.072 0 40 CCAB O=C(O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O 19669727 HCWXRWFYAUPEBF-UHFFFAOYSA-N 267.262 0.692 0 40 CCAB in-vitro C[C@@H](O)CN1CCN(CCCN2CCCC2=O)C[C@H]1C 72279671 MVLNRZPUDLRRJF-ZIAGYGMSSA-N 283.416 0.386 0 40 CCAB C[C@H]1CN(C(=O)c2ccsc2)CCN1S(C)(=O)=O 96494123 RZRJIZCZRKASJS-VIFPVBQESA-N 288.394 0.854 0 40 CCAB O=C(CN1CCN(C2CC2)CC1)NCc1ccco1 84432711 DUKQOXOPPDPWCU-UHFFFAOYSA-N 263.341 0.676 0 40 CCAB O=C(C[C@@H]1NC(=O)NC1=O)N[C@@H]1CCCc2occc21 97740512 WZPFDHGHKWETLW-BDAKNGLRSA-N 277.280 0.371 0 40 CCAB C[C@@H](O)CN(c1ccccc1)S(=O)(=O)N(C)C 95960870 SWSQKOQFKSNMGY-SNVBAGLBSA-N 258.343 0.680 0 40 CCAB Cc1nc(CN(CCS(C)(=O)=O)C(C)C)no1 95975886 BNVMDIIJEWDDJJ-UHFFFAOYSA-N 261.347 0.633 0 40 CCAB CCOC(=O)CSc1nc(N)nc2[nH]cnc12 4643525 AMUMMTITFCFWGU-UHFFFAOYSA-N 253.287 0.590 0 40 CCAB NC(=O)c1ccc(N2C(=O)N[C@@H](CCC(=O)O)C2=O)cc1 218712156 HXXRLVWRYCFPLX-VIFPVBQESA-N 291.263 0.075 0 40 CCAB CCOc1ccccc1[C@@H]1NC(=S)N=C(N)N1 34926948 TWYPSAMRHIJWID-VIFPVBQESA-N 250.327 0.876 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CO 218463473 GFONSLHUPCCHSF-UTUOFQBUSA-N 289.784 0.930 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CO 218492209 YCFCQWGIZJQVDB-MXWKQRLJSA-N 259.302 0.026 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)NC(=O)[C@H]2C1 72208616 ZTUGCYDYDGOCHZ-YUMQZZPRSA-N 254.286 0.516 0 40 CCAB CCOC(=O)[C@@H]1CN(c2ccccc2F)C(=O)C(=O)N1 225794468 UUXPQDRTIJRNGA-VIFPVBQESA-N 280.255 0.220 0 40 CCAB CC(C)(N)CNS(=O)(=O)Cc1cccc(F)c1 225479209 NWWOPTSRAQSBRM-UHFFFAOYSA-N 260.334 0.982 0 40 CCAB COC(=O)[C@@H]1CS[C@H](C(F)(F)F)CC(=O)N1 225806315 QLXVWELDXDGHRC-WHFBIAKZSA-N 257.233 0.712 0 40 CCAB Cn1nc(C(=O)Nc2cnc3ccnn3c2)ccc1=O 225572473 INFIGUIWRLSCSF-UHFFFAOYSA-N 270.252 0.075 0 40 CCAB Cc1occc1C(=O)N1CC[C@H]2[C@H]1CCN2S(C)(=O)=O 96184493 JCGSWCRTGXUXRG-NEPJUHHUSA-N 298.364 0.836 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](CN)C2CC2)cc1 97229373 NLBWHTQCHOXFLU-ZDUSSCGKSA-N 282.365 0.905 0 40 CCAB COCC(=O)N[C@@H]1CN(Cc2ccc(OC)cc2)C[C@H]1O 257319138 VQXYHKXBRBMFMQ-ZIAGYGMSSA-N 294.351 0.003 0 40 CCAB CCNc1nnc([C@]2(C)CC2(Cl)Cl)c(=O)n1N 255190564 XZXHBUSMYACUGF-QMMMGPOBSA-N 278.143 0.619 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2cnccn2)[C@H]1O 257215382 CPWNAMXSBOTKON-JHJVBQTASA-N 279.340 0.867 0 40 CCAB O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1cscn1 257267413 MHEWJHVPVPYNMI-SZEHBUNVSA-N 256.327 0.537 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCC[C@@H](C(F)(F)F)C1 15443814 CLJNMHXMCLNCPJ-RNFRBKRXSA-N 267.251 0.844 0 40 CCAB CCn1ccnc1CN1CCN(CCn2cncn2)CC1 69415343 QAKUVUFEBTVXRR-UHFFFAOYSA-N 289.387 0.312 0 40 CCAB NC(=O)NCC(=O)Nc1ccc(-c2csnn2)cc1 69581651 HEPBFEDLIKOERL-UHFFFAOYSA-N 277.309 0.812 0 40 CCAB CN1C[C@H](NC(=O)C2=NO[C@@H](c3ccccc3)C2)CC1=O 69590983 RWQUAPQFQRKTJG-DGCLKSJQSA-N 287.319 0.851 0 40 CCAB O=C(CCc1ccccc1)N[C@H]1C[C@@H](CO)[C@H](O)C1 85469088 RMQKWXWPNJWPNF-MELADBBJSA-N 263.337 0.867 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)N1CCOC[C@H]1C(=O)O 88375891 IHCJDCAWLODMOD-LBPRGKRZSA-N 295.339 0.282 0 40 CCAB C[C@H](OCc1ccccc1)C(=O)N1CCOC[C@@H]1C(=O)O 88374258 MGBPKBXVKLCDIN-WCQYABFASA-N 293.319 0.904 0 40 CCAB CCOC(=O)[C@@H](CC)C1(CC)C(=O)NC(=O)NC1=O 5599216 VYXWLHFPMWRMKP-SSDOTTSWSA-N 270.285 0.338 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)Cc1ccc2c(c1)OCO2 11694219 FRQCWPWNVOIPQE-SECBINFHSA-N 276.292 0.305 0 40 CCAB Cc1c(NS(C)(=O)=O)cccc1C(=O)NCCN(C)C 13672351 ZZAAURQLFLISDA-UHFFFAOYSA-N 299.396 0.658 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)N1CCc2ccccc21 8532656 RDRMFQNMCCOJIN-UHFFFAOYSA-N 275.352 0.771 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)Cc2ccc(F)cc2)C1 257257102 KOCZRIKDLYGHQO-HNNXBMFYSA-N 280.343 0.893 0 40 CCAB O=C(c1cccnc1)N1CCC2(CCNC2=O)CC1 96157716 KZDNTEADTXSQBU-UHFFFAOYSA-N 259.309 0.824 0 40 CCAB CC(=O)c1nnn(-c2nc(N(C)C)nc(N(C)C)n2)c1C 1446092 QGIUNADBEMBRGV-UHFFFAOYSA-N 290.331 0.095 0 40 CCAB CCOC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 5313230 YKEGOZXQDFOABM-UHFFFAOYSA-N 275.264 0.102 0 40 CCAB NC(=O)[C@H]1Cc2ccccc2CN1[C@H]1CCCNC1=O 1848827446 SXEIWBKFUWIHDY-QWHCGFSZSA-N 273.336 0.177 0 40 CCAB O=C(Cc1cccnc1)N1CC(Nc2cnccn2)C1 827897802 ITKVHZZDVIVAQE-UHFFFAOYSA-N 269.308 0.737 0 40 CCAB OCCN1CCN(C[C@H](O)c2ccc(F)cc2F)CC1 51091344 DYPRZKKEGXVICP-AWEZNQCLSA-N 286.322 0.608 0 40 CCAB COCc1ccccc1CNC(=O)[C@@H]1C[C@H](OC)CN1 40634049 WQBZBTAJZWMTDS-KBPBESRZSA-N 278.352 0.826 0 40 CCAB CN1CCN(C(=O)C(=O)Nc2ccc(Cl)cn2)CC1 20624202 LTJBTOTYFHLTAI-UHFFFAOYSA-N 282.731 0.448 0 40 CCAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccs1)NC(=O)N2 20726998 UHPLAEPJSZWHNM-MRVPVSSYSA-N 292.320 0.370 0 40 CCAB CC(=O)c1c(NN2CCOCC2)oc(C)cc1=O 33582 KMCGMTBXYFUKDM-UHFFFAOYSA-N 252.270 0.810 0 40 CCAB O=C1CSCN1CC(=O)N1CCC[C@@H](n2cccn2)C1 69418282 KWHPVTRJJWYCCG-LLVKDONJSA-N 294.380 0.580 0 40 CCAB COCCNC(=O)COc1ncnc2sccc12 3393359 PDGGSXHKBFMDPQ-UHFFFAOYSA-N 267.310 0.833 0 40 CCAB N[C@H]1C[C@@H](O)[C@H](O)C[C@@H]1c1ccc2c(c1)OCO2 4742373 OCJDTNDZCGQLHJ-LMLFDSFASA-N 251.282 0.342 0 40 CCAB CCOc1cccc(/C=C(/C#N)C(N)=O)c1OCC(=O)O 6964959 OJJDDDZKSKXNFR-POHAHGRESA-N 290.275 0.941 0 40 CCAB CCS(=O)(=O)NCc1ccc(OC)c(C(=O)OC)c1 46704793 JDSPYVRWUUEUAD-UHFFFAOYSA-N 287.337 0.921 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 103057016 HYGMHAYZUPHIHS-BJDJZHNGSA-N 256.261 0.520 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)n2cncn2)C[C@@H]1N1CCOCC1 76051819 ZXUIXPJVJKFOLF-UPJWGTAASA-N 293.371 0.018 0 40 CCAB O=C1CN(C(=O)COc2ccccc2Cl)CCN1 46867652 UROXFCGPHLGNHS-UHFFFAOYSA-N 268.700 0.677 0 40 CCAB COC(=O)CCCNC(=O)c1cccc(C(N)=O)c1 23081323 KNZHIRVHSGOOQA-UHFFFAOYSA-N 264.281 0.469 0 40 CCAB O=C1COc2ccc(NC(=O)c3ccc[nH]c3=O)cc2N1 23342815 WDJXQNMEFMZXTB-UHFFFAOYSA-N 285.259 0.958 0 40 CCAB Cn1ccc(NC(=O)c2cnc3sccn3c2=O)n1 28233009 HUGGCJPMWGWCSW-UHFFFAOYSA-N 275.293 0.742 0 40 CCAB CS(=O)(=O)CC[C@@H](N)c1nc(-c2ccco2)no1 54444924 FLBJCWHRQGAGLW-SSDOTTSWSA-N 271.298 0.764 0 40 CCAB C[C@H](CNS(C)(=O)=O)OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 107362686 UABWBWNTSIGVLH-VPOLOUISSA-N 275.370 0.904 0 40 CCAB O=C(CN1CCOCC1)NC(=O)NCc1cccs1 26464151 JOIPZTQKRCNWRH-UHFFFAOYSA-N 283.353 0.406 0 40 CCAB CSCC(=O)N1CCC[C@@]2(CCNC2=O)CC1 108533312 SOHAKXCXWUJPQZ-GFCCVEGCSA-N 256.371 0.868 0 40 CCAB CN(c1ccc(OCC(=O)O)cc1)S(C)(=O)=O 22230364 GEROGELLBHBABZ-UHFFFAOYSA-N 259.283 0.546 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCCN1CCOCC1 170367660 PNYYCUMPWNVFKM-OLZOCXBDSA-N 297.399 0.130 0 40 CCAB C[C@H](CO)NC(=O)Nc1ccccc1S(C)(=O)=O 58342200 TZEFPXFQXKWSPS-MRVPVSSYSA-N 272.326 0.592 0 40 CCAB CC(C)OC(=O)c1ccc(NC(=O)Cn2cnnn2)cc1 12621276 REBDGYRBPGBATI-UHFFFAOYSA-N 289.295 0.877 0 40 CCAB O=C(O)CCCNC(=O)Cn1cnc2ccccc2c1=O 2444450 SWXMAAVYNPRCFO-UHFFFAOYSA-N 289.291 0.378 0 40 CCAB CN(C)CCCCNS(=O)(=O)c1cccc(N)c1 45665215 DMOWNSGNLLVEKG-UHFFFAOYSA-N 271.386 0.889 0 40 CCAB in-vitro O=C(O)CCNS(=O)(=O)c1ccc(F)c(F)c1 3394264 FOIFMFUVGLKIPE-UHFFFAOYSA-N 265.237 0.718 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC12CCNCC2 70256781 WOFVFGQOEDZYPK-QWRGUYRKSA-N 265.357 0.113 0 40 CCAB C[C@@H]1C[C@H](N2CCC[C@@H]2Cn2cncn2)C(=O)O1 69600858 KMOFNNJZGYOJNH-MXWKQRLJSA-N 250.302 0.447 0 40 CCAB COCCn1cc(NC(=O)N2CCC[C@@H](O)C2)cn1 65415549 ZQQQQULHZXAZAH-LLVKDONJSA-N 268.317 0.518 0 40 CCAB COC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 65412842 YQRQXKWPZUIBAC-VXGBXAGGSA-N 291.351 0.581 0 40 CCAB CC(C)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1 14217926 WWXAVXMBCAXMGI-UHFFFAOYSA-N 288.355 0.668 0 40 CCAB CN(Cc1cc2ccccc2[nH]c1=O)S(C)(=O)=O 8762779 IBESZLRNYZUOLI-UHFFFAOYSA-N 266.322 0.920 0 40 CCAB CCNC(=S)NNS(=O)(=O)c1ccccc1 5795372 CMGHJGBHHKIKES-UHFFFAOYSA-N 259.356 0.364 0 40 CCAB CN(c1ccccc1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 8844137 CFHAANASKSGORK-LLVKDONJSA-N 289.378 0.640 0 40 CCAB CC1(C)C(=O)NCCN1Cc1ncn(-c2ccccc2)n1 92797047 CKUIXFASMNTJEW-UHFFFAOYSA-N 285.351 0.978 0 40 CCAB Nc1nnc(SCC(=O)NC(=O)NC2CC2)s1 7534408 XKTOZQVFCPAECC-UHFFFAOYSA-N 273.343 0.201 0 40 CCAB NC(NC(=O)c1ccccc1)=C([N+](=O)[O-])[N+](=O)[O-] 19324954 UHBLULHKZBJYHB-UHFFFAOYSA-N 252.186 0.055 0 40 CCAB Cc1cnn(CCNCC(=O)NCc2ccco2)c1 72253061 MGGZAKMCGCPRQA-UHFFFAOYSA-N 262.313 0.691 0 40 CCAB CCc1nnc2n1C[C@@H](NC(=O)c1cnns1)CC2 97199148 RURTXQBPXCPMIV-ZETCQYMHSA-N 278.341 0.437 0 40 CCAB CCOCC(=O)N1CCN(C(=O)C2CCCC2)CC1 71855942 WWTKLXKQPJNPSF-UHFFFAOYSA-N 268.357 0.884 0 40 CCAB O=C(CN1CCCCC1=O)NC[C@H](O)c1ccccc1F 78973020 PFUCUNAFHFCNET-ZDUSSCGKSA-N 294.326 0.988 0 40 CCAB CN(C)C1CN(S(=O)(=O)Cc2ccc(Cl)nc2)C1 95462090 LNVMABFWZOEDJL-UHFFFAOYSA-N 289.788 0.811 0 40 CCAB C[C@H](NCC[C@@H](C)O)c1cccc(S(N)(=O)=O)c1 85982272 IWWCMKXCZNNCHM-ZJUUUORDSA-N 272.370 0.756 0 40 CCAB COc1ccc(CC[C@H](C)NC(=O)[C@@H]2CNC(=O)N2)cc1 89895665 PMUNIBQDBMJTHW-GWCFXTLKSA-N 291.351 0.814 0 40 CCAB CCCn1nc(C(=O)N[C@@H](C)Cn2cccn2)ccc1=O 36843621 MPAGTPRSDVXRDC-NSHDSACASA-N 289.339 0.668 0 40 CCAB CCCn1nc(C(=O)N2CCC[C@H]2C(=O)OC)ccc1=O 35177506 USNQOEZFWQLNSA-NSHDSACASA-N 293.323 0.431 0 40 CCAB CN(C)CCCn1c(=O)n(C)c(=O)c2ccccc21 71279837 YYZZRBBIRIKESU-UHFFFAOYSA-N 261.325 0.652 0 40 CCAB COCc1cccc(C(=O)N2CCO[C@H](C(=O)O)C2)c1 43701557 LKSVBPMYTAMTQU-LBPRGKRZSA-N 279.292 0.759 0 40 CCAB Cc1cc(C(=O)NCCO)nc(N2CCCCCC2)n1 72241477 LRKJYSHHNHISAS-UHFFFAOYSA-N 278.356 0.888 0 40 CCAB COC(=O)[C@@H](CC(=O)O)NC(=O)c1ccccc1 72219695 QKUIURWOJPUEOY-SECBINFHSA-N 251.238 0.433 0 40 CCAB O=C(Nc1nc2ccccc2[nH]1)N[C@@H]1CCS(=O)(=O)C1 44892462 INWKYTHNRXCRAU-MRVPVSSYSA-N 294.336 0.872 0 40 CCAB Cn1cc(N2C[C@@H](C(=O)NCCC3CC3)CC2=O)cn1 227154135 UPXFPFDELHHMHB-NSHDSACASA-N 276.340 0.689 0 40 CCAB Cc1nccn1CCNC(=O)c1cccn(C)c1=O 49460763 GMAJONIOZGDCNB-UHFFFAOYSA-N 260.297 0.320 0 40 CCAB NC(=O)c1ccc(Cl)c(N2C[C@@H](C(N)=O)CC2=O)c1 45953314 LIKOQQLJKMQUIR-ZETCQYMHSA-N 281.699 0.277 0 40 CCAB Cc1cnc(C(=O)N2CC[C@H](O)[C@@H]2Cc2cccnc2)cn1 96200443 SDLIKJPXGHXAJW-GJZGRUSLSA-N 298.346 0.998 0 40 CCAB O=C1CO[C@@]2(CNCCOC2)CN1c1ccsc1 96240252 AGVYLBUROPBNFQ-LBPRGKRZSA-N 268.338 0.470 0 40 CCAB CCc1nnc2n1C[C@@H](NC(=O)Cn1cccn1)CC2 97198580 PINWMYRDASWUGO-JTQLQIEISA-N 274.328 0.168 0 40 CCAB COC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccnnc2)O1 96186614 AWAKQJJSZKZCRI-AGIUHOORSA-N 277.324 0.885 0 40 CCAB CN1CCN(C(=O)[C@@H]2C[C@]23C(=O)N(C)c2ccccc23)CC1 96243434 ZQPSFPPUPJAMER-SUMWQHHRSA-N 299.374 0.695 0 40 CCAB CNC(=O)CCN(C)[C@@H](C)C(=O)NCCc1ccccc1 95397354 ZYTTVFLDXWIKAX-ZDUSSCGKSA-N 291.395 0.802 0 40 CCAB CS(=O)(=O)C1(c2nc(CC(=O)O)cs2)CC1 96531947 YONJFEGJSWAAJA-UHFFFAOYSA-N 261.324 0.804 0 40 CCAB O=S(=O)(C[C@H](O)CO)[C@H]1CCCc2ccccc21 96452957 OWUKTEPYWQFMSL-YPMHNXCESA-N 270.350 0.832 0 40 CCAB O=S(=O)(c1ccccn1)N1CCC(CO)CC1 91355837 JNMHXAYKQPZGFD-UHFFFAOYSA-N 256.327 0.475 0 40 CCAB C[C@H](CO)N(C)c1cc(N(C)[C@H](C)CO)ncn1 249350757 PPTLCXMWRGMYDV-NXEZZACHSA-N 254.334 0.111 0 40 CCAB CN(C(=O)CC1CC1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257216486 CURXIPPSEOVALN-UMVBOHGHSA-N 282.384 0.469 0 40 CCAB CN(C)[C@@H]1CN(C(=O)COc2ccc(F)cc2)C[C@H]1O 257305331 SPLRTPTUYCCWTR-CHWSQXEVSA-N 282.315 0.338 0 40 CCAB C[C@@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1 85436926 MKHBWSQQYNWHKP-GFCCVEGCSA-N 278.356 0.019 0 40 CCAB O=C(NCC[C@@H]1CNCc2ccnn21)c1cscn1 585112687 VFHDDDPVDZBXPI-SECBINFHSA-N 277.353 0.804 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccc(C)nn1 585276193 DHSJLVIFSPCPAB-CQSZACIVSA-N 292.339 0.282 0 40 CCAB CN(CC(=O)NCc1cccs1)CC(=O)NC1CC1 16352587 RDHTUUZILOXANR-UHFFFAOYSA-N 281.381 0.575 0 40 CCAB Cn1cccc(C(=O)N2CCC[C@@H]2Cn2nccn2)c1=O 675007948 GTOWKRFCHHQSQD-LLVKDONJSA-N 287.323 0.282 0 40 CCAB Cn1cc(S(=O)(=O)NCc2cc(C3CC3)ncn2)cn1 585361156 SDEVCIQUDFRDEX-UHFFFAOYSA-N 293.352 0.566 0 40 CCAB Cc1cc2ncc3c(n2n1)CCN(S(C)(=O)=O)C3 206952963 PUGIBACIVKBKJJ-UHFFFAOYSA-N 266.326 0.355 0 40 CCAB Cc1cc(C)c(S(=O)(=O)NCC(N)=O)c(C)c1 8058051 SYZNXAZFJKTGIU-UHFFFAOYSA-N 256.327 0.375 0 40 CCAB COCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 11754559 PACUYQRXVZHEIY-LBPRGKRZSA-N 261.325 0.800 0 40 CCAB CCOC(=O)c1cc(O)n([C@H]2CCS(=O)(=O)C2)n1 5857991 CARZZYHQSCIFHG-ZETCQYMHSA-N 274.298 0.125 0 40 CCAB Cn1ccc2ccn(CCNC(=O)[C@H]3CCOC3)c(=O)c21 575608829 VYNMZGLBAVUXEI-LBPRGKRZSA-N 289.335 0.493 0 40 CCAB COCCN1C(=O)C[C@H]2[C@H](CNC3COC3)[C@@H](C)C[C@H]21 1775964348 IFZWBDLZJWMKLZ-SCUASFONSA-N 282.384 0.494 0 40 CCAB biogenic,in-vitro CCOC(=O)CN(CC)C(=O)[C@@H]1CC(=O)N(C(C)C)C1 38015895 NQOZUHJKBNIZCJ-LLVKDONJSA-N 284.356 0.655 0 40 CCAB CC[C@](C)(CNc1cnn(CC(=O)NC)c1)OC 319910263 QZYPZSIIKNAEMT-GFCCVEGCSA-N 254.334 0.856 0 40 CCAB N[C@@H](Cc1ccc(N2CCOCC2)cc1)C(=O)O 44284257 BKFTZFXJLYAYLN-LBPRGKRZSA-N 250.298 0.478 0 40 CCAB in-vitro O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@@H]13)O2 100001987 SZDGAPWYJPRMQH-KZWBYHQPSA-N 263.293 0.796 0 40 CCAB CCN(CC)CCNC(=O)C1CCN(C(C)=O)CC1 20442986 QLIOHWSPXGHRBC-UHFFFAOYSA-N 269.389 0.703 0 40 CCAB CS(=O)(=O)NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 40543970 UAEFKJQSTOEXBD-QMMMGPOBSA-N 286.284 0.327 0 40 CCAB Cc1cc(NC(=O)CN(C)Cc2cn(C)nn2)no1 92111988 LPGGCDYDNZHDGE-UHFFFAOYSA-N 264.289 0.182 0 40 CCAB Cc1cccc(NC(=O)CNS(C)(=O)=O)c1C 46705109 PMZDHVAKTNYBBE-UHFFFAOYSA-N 256.327 0.791 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)c2cnn(CC)c2)C1 76058582 ILSBMNBWWACEAW-CMPLNLGQSA-N 286.401 0.522 0 40 CCAB Cc1cc(NC(=S)NC(=O)c2ccnn2C)n(C)n1 2741244 VLCWWJOGEYLLPT-UHFFFAOYSA-N 278.341 0.589 0 40 CCAB CN1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 4234664 ZTWKAXBZGXHDCJ-UHFFFAOYSA-N 286.261 0.895 0 40 CCAB CC(C)[C@@H](NC(=O)[C@H](O)c1ccccc1)C(=O)O 37374955 VFSPGNQYZAELRA-GHMZBOCLSA-N 251.282 0.945 0 40 CCAB O=C1CN(C(=O)CN(C2CCCCC2)C2CC2)CCN1 61162714 FQLXMRCSYHBSNO-UHFFFAOYSA-N 279.384 0.742 0 40 CCAB CCCN(C(=O)c1cnn(C)c1C)[C@@H]1CCNC1 37540103 UXAQZDRYDDDRJK-LLVKDONJSA-N 250.346 0.943 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1 9915386 XDWHSLKVRWVLGT-ZCFIWIBFSA-N 274.679 0.915 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1ccco1 24241352 BJFURQPBTHVIIZ-NSHDSACASA-N 286.353 0.710 0 40 CCAB C[C@H](OCC1CC1)C(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1 107057965 DGAPLYNHKUSGSO-IPYPFGDCSA-N 296.411 0.981 0 40 CCAB O=C1NN=C2[C@@H]3CC[C@@H]4C[C@@]12C[C@@]1(C3)C(=O)NN=C41 100220617 LVLBUIMRFDYDOZ-DDKUZNHOSA-N 258.281 0.155 0 40 CCAB O=C1CN(CC(=O)N[C@@H](c2ccccc2)C2CC2)CCN1 26195434 RISBGVOLUPELFF-INIZCTEOSA-N 287.363 0.686 0 40 CCAB C[C@H](C[C@H](O)c1ccccc1)NC(=O)[C@H]1CN(C)CCO1 108110467 AINQGTKAACKXOC-VHDGCEQUSA-N 292.379 0.945 0 40 CCAB CCN(CC(=O)NC(N)=O)Cc1ccc2c(c1)OCCO2 44889264 FGEWRAHOSSISPL-UHFFFAOYSA-N 293.323 0.475 0 40 CCAB CN(C)c1cc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)ccn1 44915871 MAFHEMHGJMWDHK-LLVKDONJSA-N 297.380 0.199 0 40 CCAB CCCc1n[nH]c(S[C@H](C)C(=O)N2CCNC2=O)n1 12879663 XMRZTZMUPBUEDI-SSDOTTSWSA-N 283.357 0.790 0 40 CCAB O=C1NC(=O)C2(Cc3ccccc3N3CCC[C@H]32)C(=O)N1 18095900 JBXDINDWSZYNQE-NSHDSACASA-N 285.303 0.564 0 40 CCAB CC[C@@H]1CN(Cn2nnc3ccccc3c2=O)CCO1 13008216 MUFVHSODNGZRTO-LLVKDONJSA-N 274.324 0.860 0 40 CCAB Nc1ccc2c3c(cccc13)C(=O)N(C[C@H](O)CO)C2=O 4105466 JCPSBVOMEVQTRU-QMMMGPOBSA-N 286.287 0.371 0 40 CCAB Nc1ccc(-n2ccc(-c3nnc(N)s3)n2)nc1 408717669 NKGBINUEMPVFFD-UHFFFAOYSA-N 259.298 0.950 0 40 CCAB COC[C@@H](C)N(C)C(=O)c1cnc2sccn2c1=O 65449469 NNCNJUACVWDYOE-MRVPVSSYSA-N 281.337 0.863 0 40 CCAB CC(=O)N(C)CC(=O)NCc1c(C)cc(C)[nH]c1=O 65549669 RYLKNIVXTXYDAO-UHFFFAOYSA-N 265.313 0.086 0 40 CCAB O=C1CCC(C(=O)Nc2nc3ccccc3[nH]2)=NN1 6909492 BOFGWGAFKAMPJF-UHFFFAOYSA-N 257.253 0.767 0 40 CCAB COC(=O)CCCNC(=O)COc1ccc(C(N)=O)cc1 7467634 YXGJTPQEIBRJTJ-UHFFFAOYSA-N 294.307 0.234 0 40 CCAB C[C@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(N)=O 7555926 XNRGNVKYDAELTH-QMMMGPOBSA-N 265.265 0.417 0 40 CCAB CC[C@H](C)[C@@H](NC(=O)N1CCN(C(C)=O)CC1)C(=O)OC 16024865 DIGPYDQYTVSQJD-CMPLNLGQSA-N 299.371 0.448 0 40 CCAB CNC(=O)/C=C/c1ccc(CN(C)S(C)(=O)=O)o1 20449773 IGZFWVUIYBXALF-VOTSOKGWSA-N 272.326 0.430 0 40 CCAB CC[C@H](C)NC(=O)CN1C(=O)CS/C1=C\C(=O)OC 97819731 YPKCNKMBZDAAAC-SDZLHINSSA-N 286.353 0.491 0 40 CCAB CCOc1cc2c(cc1CNS(N)(=O)=O)O[C@@H](C)C2 95948223 QUMYENKLYZLZJL-QMMMGPOBSA-N 286.353 0.702 0 40 CCAB CNC(=O)NCC(=O)NCc1ccc(Cl)cc1OC 89391625 GQXCBKWXNBSFDC-UHFFFAOYSA-N 285.731 0.894 0 40 CCAB O=C(NCCN1C(=O)CNC1=O)NCC1CCCC1 75138270 WTOLUAHNBAHYCK-UHFFFAOYSA-N 268.317 0.028 0 40 CCAB CCNS(=O)(=O)c1ccc(OCCN)c(C)c1 20267908 YJJJGTLBPBQGHZ-UHFFFAOYSA-N 258.343 0.631 0 40 CCAB Cc1[nH]c(=O)n(-c2ccc(F)cc2)c(=O)c1CC(=O)O 20156484 VPSMNSYVRWNIDX-UHFFFAOYSA-N 278.239 0.600 0 40 CCAB CS(=O)(=O)NC[C@H]1CO[C@@H]2CN(C3CCCC3)C[C@H]12 306143505 YEGPPASQUJVWQJ-CYZMBNFOSA-N 288.413 0.425 0 40 CCAB C[C@@H](OCC(F)(F)F)C(=O)NC[C@@H](C)N1CCOCC1 43036174 PPRJHUZPANIYQJ-NXEZZACHSA-N 298.305 0.791 0 40 CCAB COC(=O)CN1CCO[C@@H](COc2ccc(OC)cc2)C1 217492142 FEVSRZSPRWPCEO-CQSZACIVSA-N 295.335 0.948 0 40 CCAB COC(=O)c1cc(-n2ncc(C(N)=O)c2N)ccc1Cl 217478179 YHWZHSNWGBCTBI-UHFFFAOYSA-N 294.698 0.993 0 40 CCAB CNc1cc(C)nc([C@@H]2CCCN(CCO)C2)n1 72356904 CAORQVBZCFYTPN-LLVKDONJSA-N 250.346 0.998 0 40 CCAB Cc1cnc(C(=O)NCCNc2cnccn2)cn1 32828264 MRNGCXQZVBWWJZ-UHFFFAOYSA-N 258.285 0.417 0 40 CCAB CN(C)c1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1 218760424 MSQZFEJMBIPTOI-LLVKDONJSA-N 290.327 0.051 0 40 CCAB CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCCO 222743425 OWQUELBUSBGAOB-NSHDSACASA-N 264.325 0.532 0 40 CCAB CCS(=O)(=O)N1CC[C@]2(C[C@H](OCC3CC3)CO2)C1 96209382 NNKMDJVFUVWRAG-STQMWFEESA-N 289.397 0.996 0 40 CCAB CCS(=O)(=O)C[C@]1(c2ccccc2)OC[C@@H](CO)O1 96531772 VPAXKCPBZLDHCA-OLZOCXBDSA-N 286.349 0.682 0 40 CCAB O=C1NCCN(C(=O)c2cnsn2)[C@@H]1c1ccccc1 96402596 PDWWXPLQYAFVII-LLVKDONJSA-N 288.332 0.851 0 40 CCAB Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(=O)O 237562102 UJFXTDXQIXXRBV-UHFFFAOYSA-N 267.285 0.190 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]2O1 96040975 KWWUYYFMHKAVSZ-IHRRRGAJSA-N 292.383 0.488 0 40 CCAB O=C1C[C@]2(CCN(c3ncccn3)C2)CN1c1cncnc1 96050835 FXBXUPNZYFPOJH-HNNXBMFYSA-N 296.334 0.900 0 40 CCAB Cc1ccccc1C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257319137 VQXXNNZPDCMJKW-HUUCEWRRSA-N 290.363 0.513 0 40 CCAB O=C(CCn1cccn1)Nc1nnc2n1CCCC2 272909438 CWDHNHJBQIDXLL-UHFFFAOYSA-N 260.301 0.840 0 40 CCAB O=C(NCC[C@H]1CNCc2ccnn21)c1ccco1 585112446 QTRMVMLCVXEDHT-JTQLQIEISA-N 260.297 0.941 0 40 CCAB Cc1cccc2nc(C(=O)N[C@H]3CCCNC3=O)cn12 49498161 QABQNTSTARQVCZ-JTQLQIEISA-N 272.308 0.651 0 40 CCAB CCC1(CNC(=O)CCN2C(=O)CCC2=O)CC1 75105424 LOQSVKIONCGOPR-UHFFFAOYSA-N 252.314 0.832 0 40 CCAB CCCCn1c(S[C@@H]2CCOC2=O)n[nH]c1=O 26263873 KRESMTAVFCVKPW-SSDOTTSWSA-N 257.315 0.779 0 40 CCAB CCCCCNC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 5463824 QQGWDZUOHHCMMG-YTWAJWBKSA-N 253.298 0.947 0 40 CCAB CCS[C@@H]1[C@H](CO)O[C@H](n2cnc3cncnc32)[C@@H]1O 5743127 LPTIJKYPZLHPJZ-XNDJQWLSSA-N 296.352 0.199 0 40 CCAB O=C1NCCN1C(=O)NCc1cnn2c1CCCC2 225612418 DDAIDXSDHULXAG-UHFFFAOYSA-N 263.301 0.454 0 40 CCAB CCc1cnc2c(c1SCCO)c(=O)n(C)c(=O)n2C 10216564 WTPTWDLDCMAYFF-UHFFFAOYSA-N 295.364 0.279 0 40 CCAB Cc1ccccc1S(=O)(=O)N1CC[C@@](O)(CN(C)C)C1 257252434 JUTKERMYOZRAGE-CQSZACIVSA-N 298.408 0.682 0 40 CCAB Cc1nc(C)c(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)s1 257289409 PYMHWAHMQYCLPI-VHSXEESVSA-N 295.364 0.489 0 40 CCAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)C(C)(C)C)C1 2055772158 CEUSLDKGSVHKII-HNNXBMFYSA-N 292.383 0.993 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(c3ncccn3)C2)C1 2055803549 FZZKHCDKIQZRPS-UHFFFAOYSA-N 282.369 0.338 0 40 CCAB NC1=NC(=O)C[C@H](C(=O)NCc2ccccc2)S1 171513 LWKJZLHQETUZTO-SECBINFHSA-N 263.322 0.650 0 40 CCAB C[C@H](NS(=O)(=O)c1cnn(C)c1)c1ccccn1 40527979 INLGZXAURJYRBQ-VIFPVBQESA-N 266.326 0.855 0 40 CCAB O=C(CNC(=O)C1CCOCC1)NCc1ccccc1 32583506 YRPGUBPDRFPEMA-UHFFFAOYSA-N 276.336 0.846 0 40 CCAB CN(C)c1ncccc1CNC(=O)c1ccn(C)c(=O)c1 32690217 KPAJHICAFVOMOW-UHFFFAOYSA-N 286.335 0.776 0 40 CCAB COc1cccc(NC(=O)CSc2nncn2N)c1 415210 PFJFFETYSPHNJK-UHFFFAOYSA-N 279.325 0.731 0 40 CCAB COCCN(CC(=O)NC(N)=O)Cc1ccccc1 32773192 HZKOXQZCXPQNHK-UHFFFAOYSA-N 265.313 0.330 0 40 CCAB C[C@@H](C(=O)NC1CCCCCC1)N1CCN(CCO)CC1 52636050 XZHUHERUAPLSTK-AWEZNQCLSA-N 297.443 0.824 0 40 CCAB COc1cccc(/C=C2\NC(=S)NC2=O)c1O 100530979 BXSAFOKCMAPIMY-ALCCZGGFSA-N 250.279 0.746 0 40 CCAB Cn1cccc(NC(=O)NC[C@@H]2CCCO2)c1=O 97002656 WAWULMCGVBTKIM-VIFPVBQESA-N 251.286 0.686 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)c2cnn(C)c2)C1 35162367 ZYTGYKQKUONFOH-JTQLQIEISA-N 265.313 0.835 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)Cn1cccn1 48009616 QQRPLMYNCCXCAC-QMMMGPOBSA-N 284.341 0.855 0 40 CCAB O=C(Cn1ncc(=O)c2ccccc21)NCC1CC1 44897042 PXUOSTPISKEVID-UHFFFAOYSA-N 257.293 0.923 0 40 CCAB C[C@H](C(N)=O)S(=O)(=O)C/C=C/c1ccccc1 44938085 BFFGVGPDFSHLRB-VHODGJRUSA-N 253.323 0.988 0 40 CCAB CNC(=O)NC(=O)CN(C[C@@H](C)O)c1ccccc1 58416610 UXCUAJRCFSXEOC-SNVBAGLBSA-N 265.313 0.329 0 40 CCAB CS(=O)(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 48903805 GAPAQZBWHVZNDA-UHFFFAOYSA-N 296.392 0.699 0 40 CCAB CCc1noc([C@@H](C)NC[C@H]2CN(C)CCO2)n1 69570334 ADMVTNFUGVNKGP-ZJUUUORDSA-N 254.334 0.613 0 40 CCAB CCc1nc(CN2CCC[C@H](N[C@@H]3CCOC3=O)C2)no1 69699851 QHCAUIFSOPLMNG-WDEREUQCSA-N 294.355 0.502 0 40 CCAB CCN(CC)S(=O)(=O)N[C@@H](C)[C@@H]1CCCO1 65592156 BHZQTAAKBLVMMP-UWVGGRQHSA-N 250.364 0.730 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@H](C)Cn1cccn1 65552452 ZIKWMUUJFXZKCU-PWSUYJOCSA-N 264.329 0.399 0 40 CCAB CCC1(CC)NC(=O)N(CC(=O)NCC(C)C)C1=O 16048089 NTHFYVPBNQHOQE-UHFFFAOYSA-N 269.345 0.869 0 40 CCAB O=C(Cn1cc(-n2cccc2)cn1)NC1CCOCC1 81081086 KVSSSYYQROFSJH-UHFFFAOYSA-N 274.324 0.969 0 40 CCAB CS(=O)(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 16438945 OXAKQEBEYSAOBA-CYBMUJFWSA-N 284.381 0.297 0 40 CCAB Cc1ccc2c(c1)C[C@]1(CN2C)C(=O)NC(=O)N(C)C1=O 9245065 ZMGIRVCMSQMNQZ-HNNXBMFYSA-N 287.319 0.682 0 40 CCAB biogenic O=C(NCCN1CCOCC1)c1ccccc1O 19839839 FRAPVCMUYOYGML-UHFFFAOYSA-N 250.298 0.454 0 40 CCAB CC(C)CNC(=O)Cn1nc2c(cc1=O)CCCC2 72807830 RVBGTWOWYFBPRC-UHFFFAOYSA-N 263.341 0.894 0 40 CCAB O=C(NCc1ccc2c(c1)OCO2)C1=COCCO1 9836404 FTBLTBVTQXXTGY-UHFFFAOYSA-N 263.249 0.920 0 40 CCAB CCN1CCN(C(=O)CCNC(N)=O)c2ccccc21 95985882 UMKOECPFHQOREJ-UHFFFAOYSA-N 276.340 0.918 0 40 CCAB Cn1c(=O)n(CC(=O)Nc2cn[nH]c2)c2ccccc21 95949033 IUGUVXDMIROUME-UHFFFAOYSA-N 271.280 0.702 0 40 CCAB O=C(Cn1nnc2ccccc21)N1CCC[C@@H](O)C1 67510249 MRHACHMTYAHEKX-SNVBAGLBSA-N 260.297 0.415 0 40 CCAB CC(=O)c1cn(Cc2noc(C(C)C)n2)c(=O)n(C)c1=O 89893614 NWNXTHDVLFXNGA-UHFFFAOYSA-N 292.295 0.304 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)NCCn1ccnc1 89904400 YNUOCEUWVHPSAW-LLVKDONJSA-N 262.317 0.468 0 40 CCAB O=C(COCC[C@H]1CNCc2ccnn21)N1CCCC1 306138881 SJYJCZCIYXSFMM-ZDUSSCGKSA-N 278.356 0.557 0 40 CCAB CC(C)N1CCN(S(=O)(=O)c2cnccc2NN)CC1 71220322 OKRIHJCCGLJFRC-UHFFFAOYSA-N 299.400 0.082 0 40 CCAB Cn1cccc(C(=O)NC[C@H](O)Cc2ccccc2)c1=O 70639172 IWJPOFLVERVXLQ-CYBMUJFWSA-N 286.331 0.719 0 40 CCAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218248700 HLHKOTFPHDAFGE-AVGNSLFASA-N 269.366 0.443 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(CN)CO 218381117 DDDIZISGMUMPRN-IJLUTSLNSA-N 289.784 0.788 0 40 CCAB COC[C@@H](O)CN1CCC[C@H](C(=O)NCC(F)(F)F)C1 75928469 VAWTWTPOANUCQY-UWVGGRQHSA-N 298.305 0.384 0 40 CCAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(C)C2)CC1 82313984 BNKVJVFYTKJSPO-GFCCVEGCSA-N 283.372 0.629 0 40 CCAB CCCCCC[C@H](C)NC(=O)CCC(=O)NCC(N)=O 199420576 PBOSAIOVDMVGPU-NSHDSACASA-N 285.388 0.843 0 40 CCAB CCc1ncc(C2=NO[C@H](C(=O)N3CCOCC3)C2)cn1 226078540 VWQPJEMGQWQJQF-LBPRGKRZSA-N 290.323 0.391 0 40 CCAB Cc1csc(=O)n1CCC(=O)N1CCC[C@@H](C(N)=O)C1 61497753 HAOVAXHWGVBLOF-SNVBAGLBSA-N 297.380 0.332 0 40 CCAB NC(=O)COc1ccc(CNCCn2cccn2)cc1 48449449 CYCGIFHDYOORAU-UHFFFAOYSA-N 274.324 0.537 0 40 CCAB Cc1nc(CN2CCO[C@H]3CN(C)C[C@H]32)cs1 96094263 KSFSMBDRNQLHJZ-NEPJUHHUSA-N 253.371 0.966 0 40 CCAB Cc1cccc([C@]2(CS(C)(=O)=O)OC[C@H](CO)O2)c1 96531727 MUDQQPIXGUNKJC-QWHCGFSZSA-N 286.349 0.600 0 40 CCAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(COc2cccnc2)C1 96108849 DDBFTYUBTPZVOA-YPMHNXCESA-N 298.364 0.368 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)[C@H](N)[C@@H](C)O)ccc12 98044669 OIZVQDJSQAAKEU-AMIZOPFISA-N 276.292 0.748 0 40 CCAB CC(C)[C@@H](N)c1n[nH]c(CCN2CCOCC2)n1 95534749 ONQIPEPULBSAOU-LLVKDONJSA-N 253.350 0.335 0 40 CCAB C[C@@H](C(=O)N(C)CCS(C)(=O)=O)N1CCCCCC1 96436336 BPGJDWKEHGZUGB-LBPRGKRZSA-N 290.429 0.754 0 40 CCAB OCCOCc1nnn2c1CN(C1CCOCC1)CCC2 96256067 HMWYRRAYFOQUAJ-UHFFFAOYSA-N 296.371 0.172 0 40 CCAB O=C(O)COCCOCC(=O)OCc1ccccc1 146857470 WHNFVKULRKHRLF-UHFFFAOYSA-N 268.265 0.848 0 40 CCAB COCCNC(=O)NCCn1ccc(-c2cnccn2)n1 253472741 ORSRJGORWQNKJU-UHFFFAOYSA-N 290.327 0.286 0 40 CCAB Nc1nccnc1[C@H]1CN(C(=O)c2ccnnc2)CCO1 257306590 SUYPLPXSATXQNT-SNVBAGLBSA-N 286.295 0.063 0 40 CCAB CCn1nc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1C 257312651 UOZFWSKIFBDWAQ-ZIAGYGMSSA-N 292.383 0.493 0 40 CCAB CC(C)c1noc(CCC(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)n1 257231072 GFBURTOPKCYYHK-GIPNMCIBSA-N 297.355 0.516 0 40 CCAB COCC(=O)N1CCOC[C@H](Cc2cc(C)ncn2)C1 257248213 JCQKJSJMJIBHCR-GFCCVEGCSA-N 279.340 0.449 0 40 CCAB CN(c1cccnc1)S(=O)(=O)CCCN1CCOCC1 274199713 HTRIJUCKJFCHHR-UHFFFAOYSA-N 299.396 0.570 0 40 CCAB CSc1ccc([C@@H](O)CNS(C)(=O)=O)cc1 96103179 HHMQPRAAFXVFBT-JTQLQIEISA-N 261.368 0.991 0 40 CCAB O=C(c1ncccn1)N1CC[C@H](Oc2ncccn2)C1 575605521 KPYRMAAOSAIJEA-JTQLQIEISA-N 271.280 0.560 0 40 CCAB O=C(c1ccc(O)nn1)N1CC[C@@H](Oc2ccncn2)C1 575604852 CILMXSWGVXDEQP-SECBINFHSA-N 287.279 0.266 0 40 CCAB CNC(=O)CC[C@]1(OC)CCCN(Cc2cnc[nH]2)C1 585275694 IDUFHFVJIQLINL-CQSZACIVSA-N 280.372 0.917 0 40 CCAB CCCn1nccc1C(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1O 585286561 LHZHFWYDECZVQL-RTXFEEFZSA-N 297.355 0.045 0 40 CCAB CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3cccs3)C[C@H]12 585109105 VHEKTUDBHWNCNL-DTWKUNHWSA-N 293.348 0.663 0 40 CCAB CCN1C[C@H](C(=O)N(C)CC(=O)NC(C)(C)C)CC1=O 46167118 GUEDITTXRMUXIG-SNVBAGLBSA-N 283.372 0.228 0 40 CCAB CC(C)(C)NC(=O)c1cc(N2CCOCC2)ncn1 243763183 QCZOPURLEJJNJG-UHFFFAOYSA-N 264.329 0.842 0 40 CCAB CCCCN[C@]1(N(C)C)N=C(N(C)C)N=C(N(C)C)O1 19319137 HZQWEUCVKYKBEV-CYBMUJFWSA-N 284.408 0.414 0 40 CCAB C[C@H]1CC(=O)N=C(SCC(=O)NCCCN(C)C)N1 6199788 PORMYNCXQUAOJR-VIFPVBQESA-N 286.401 0.052 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2ncnc3c2ncn3C2CC2)C1 1888853378 OGCXDVKUWOHXQX-CYBMUJFWSA-N 290.302 0.565 0 40 CCAB O=S(=O)(NC1CCC(O)CC1)N1CCCCC1 35188955 IPYVXNPHJXMPCQ-UHFFFAOYSA-N 262.375 0.610 0 40 CCAB CC[C@@H](Oc1ccccc1)C(=O)N1CCNC(=O)C1 23418434 AHWAJSHJTZWXGD-GFCCVEGCSA-N 262.309 0.802 0 40 CCAB COc1nccn2c(CNC(=O)c3cnc(C)cn3)nnc12 245053602 PCHUHUUGRKXRIB-UHFFFAOYSA-N 299.294 0.161 0 40 CCAB O=C(Cn1cccc1)NCCn1ccnc1-c1cnccn1 585147606 CUGMQZMSHROAON-UHFFFAOYSA-N 296.334 0.958 0 40 CCAB COc1ccc(NC(=O)CN2CCN(C)CC2)c(OC)c1 20220143 XJOFZDAXLAFLGS-UHFFFAOYSA-N 293.367 0.890 0 40 CCAB Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)no1 100002142 RCRBLLBFYVWIES-GWESGZDDSA-N 276.248 0.354 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)c1cc(C2CC2)on1 40521800 JFZXPUAVRCQTBQ-SECBINFHSA-N 263.297 0.951 0 40 CCAB CN(C)CCCNc1c(NCc2ccco2)c(=O)c1=O 101674766 PNLBHQWKVVLGPY-UHFFFAOYSA-N 277.324 0.851 0 40 CCAB O=C1c2sc3nncc(=O)n3c2C(=O)N1c1ccccc1 55921 DBAGMLZZXMTCEM-UHFFFAOYSA-N 298.283 0.952 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc(F)c(Cl)c1 74426 RCRPLYVUYSMZDL-UHFFFAOYSA-N 267.665 0.842 0 40 CCAB CCCCNC(=O)Cc1noc(CN2CCOCC2)n1 29692544 FFUCJEAEFWVCSJ-UHFFFAOYSA-N 282.344 0.361 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)[C@H]2CCS(=O)(=O)C2)no1 76043601 LVAWEDLRVSEINH-VHSXEESVSA-N 299.352 0.476 0 40 CCAB CCCn1cnc2c(SCC(=O)O)nc(N)nc21 1682630 PMRBNAQORARSML-UHFFFAOYSA-N 267.314 0.995 0 40 CCAB in-vitro C[C@@H](CNC(=O)c1ccc[nH]c1=O)N1C[C@@H](C)O[C@H](C)C1 32828520 JNKZHCZZKGRSQH-QJPTWQEYSA-N 293.367 0.602 0 40 CCAB Nc1nccnc1C(=O)NCc1ccnc(-n2cccn2)c1 32828348 ZSVXAKFPGGAPHD-UHFFFAOYSA-N 295.306 0.570 0 40 CCAB Cc1ccc2c(c1)C(=C1C(=O)NC(=O)NC1=O)C(=O)N2 3023694 RAKQJZNRADPGHM-UHFFFAOYSA-N 271.232 0.067 0 40 CCAB O=C(COC(=O)C1=NNC(=O)CC1)NCc1cccs1 4334257 DLJUZBXMBQCLAM-UHFFFAOYSA-N 295.320 0.174 0 40 CCAB CN(C[C@@H]1CCCC[C@H]1O)C(=O)NCc1ncn(C)n1 97049601 GTGYJJNWCRLGRK-WDEREUQCSA-N 281.360 0.508 0 40 CCAB CSc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1 528921 BJVAVOQRMVXLTQ-UHFFFAOYSA-N 294.340 0.546 0 40 CCAB COc1cccc(C(=O)OCC(=O)N2CCOCC2)c1 8167178 GKBBLDMBRBWFPT-UHFFFAOYSA-N 279.292 0.711 0 40 CCAB Cc1n(O)c2c(c(O)c(N=O)c3c2[n+]([O-])c(C)n3O)[n+]1[O-] 8926061 OJAJIRIEQRUCBR-UHFFFAOYSA-N 295.211 0.058 0 40 CCAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1nnc[nH]1 103839048 STSNSLGZWYWJFG-RKDXNWHRSA-N 289.295 0.085 0 40 CCAB Cc1cnn(CCCNC(=O)c2nn(C)cc2C(=O)O)c1 12397534 KFLSDIYSXYOYTL-UHFFFAOYSA-N 291.311 0.443 0 40 CCAB CC(=O)N(C(C)=O)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 104214363 VDIJSDAEXYFYRU-GRRRKWKPSA-N 288.303 0.350 0 40 CCAB O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCOCC1 1400553 AUFDDPXFFYAISQ-UHFFFAOYSA-N 287.312 0.458 0 40 CCAB NC(=O)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 44033739 ZOVPKTIHRJBASZ-ZJUUUORDSA-N 268.313 0.454 0 40 CCAB COC[C@@H](C)NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 27473126 VOPZTGAKKIWRDS-MRVPVSSYSA-N 276.292 0.677 0 40 CCAB Cn1c(=O)c2[nH]c([C@@H]3C[C@@H]4CC[C@@H]3C4)nc2n(C)c1=O 100267921 UZJCKVSZSVKARK-IWSPIJDZSA-N 274.324 0.864 0 40 CCAB C[C@@H](CO)NC(=O)NCc1ccc(N2CCCC2)nc1 44953873 OAADKKQNCNOTTL-NSHDSACASA-N 278.356 0.862 0 40 CCAB Cc1csc2nc(O)c(C(=O)NC(C)C)c(=O)n12 10166668 SJEHZXWPWBJAJS-UHFFFAOYSA-N 267.310 0.908 0 40 CCAB C[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)NC(N)=O 3414090 OSFYEJAIXAGTOD-GSVOUGTGSA-N 297.262 0.509 0 40 CCAB COc1ccc([C@@H](C(=O)O)c2ccc(=O)[nH]n2)cc1 4023605 QEYJLLXSEYALQK-GFCCVEGCSA-N 260.249 0.995 0 40 CCAB O=C(CCc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)O 5352600 VNRVVXQQLYVRCY-LBPRGKRZSA-N 276.292 0.662 0 40 CCAB CN(C)CCNC(=O)CCC(=O)NCc1ccccc1 6605693 BOPVTAYTDVIDDG-UHFFFAOYSA-N 277.368 0.761 0 40 CCAB Cc1ccc(OCCN(C)Cc2nc(N)nc(N)n2)cc1 15102769 CTRXQGNDWBWEMP-UHFFFAOYSA-N 288.355 0.855 0 40 CCAB O=C(NCCO)c1cccc(N2C(=O)CCC2=O)c1 408721420 HCXUAADQSBBMRI-UHFFFAOYSA-N 262.265 0.062 0 40 CCAB Cc1c(S(=O)(=O)NCc2ccccn2)cnn1C 16991036 OYFCYOHLUCKFMZ-UHFFFAOYSA-N 266.326 0.602 0 40 CCAB C[C@@]1(C23C(=O)N=C(O)C2C(O)=NC3=O)CCCCC1=O 96336673 AABBMECPYUSEAW-JDFFRZJASA-N 278.264 0.732 0 40 CCAB NCCNS(=O)(=O)c1ccc(F)c(Br)c1 97229262 GAZURUSONPJGHR-UHFFFAOYSA-N 297.149 0.825 0 40 CCAB C[C@H](c1cccnc1)N(C)CCNS(C)(=O)=O 72633658 LHRJMKDROUZJIP-SNVBAGLBSA-N 257.359 0.624 0 40 CCAB Cn1ncnc1[C@@](O)(CC(=O)O)C(F)(F)C(F)(F)F 88611574 MTXWIRHLJKYRQX-LURJTMIESA-N 289.160 0.675 0 40 CCAB Cn1ccc(CNC(=O)NCCC2(C)OCCO2)c1 95940118 ZMPUKYAUSQMJFG-UHFFFAOYSA-N 267.329 0.977 0 40 CCAB CS(=O)(=O)N1CCOC[C@H]1Cc1ccccc1 74907881 TWAUGQURNNRBHL-GFCCVEGCSA-N 255.339 0.890 0 40 CCAB O=c1n(CN2CCSCC2)nnn1-c1cccs1 89800306 KESCEUWIPFZFKI-UHFFFAOYSA-N 283.382 0.497 0 40 CCAB O=S1(=O)CC[C@@H](S(=O)(=O)NC2CCCC2)C1 5012172 GHLFMYIPAGBGHH-SECBINFHSA-N 267.372 0.036 0 40 CCAB CCc1ccc(CNC(=O)C(=O)NCCOC)cc1 409143500 CGQDRPQBTASTPY-UHFFFAOYSA-N 264.325 0.628 0 40 CCAB COCCNc1ccc(C(=O)O)cc1S(N)(=O)=O 217403511 FVRVWVPDGPSNMO-UHFFFAOYSA-N 274.298 0.091 0 40 CCAB Cc1cc(C)nc(SCC(=O)N2CCN(C)CC2)n1 33693857 KWRXOSIUGAQBAH-UHFFFAOYSA-N 280.397 0.960 0 40 CCAB O=C([C@H]1COc2ccccc2O1)N1CC(n2ccnn2)C1 376539057 KBLDSIPFXXIZQW-CYBMUJFWSA-N 286.291 0.501 0 40 CCAB C[C@H]1C[C@@H](C)CN(Cc2cc(=O)n(C)c(=O)n2C)C1 9881876 SGARLIAPKXGNBI-PHIMTYICSA-N 265.357 0.562 0 40 CCAB NCC(=O)N1CCC[C@@H]1CNC(=O)OCc1ccccc1 79412190 AQNGMEKKLFLVNZ-CYBMUJFWSA-N 291.351 0.863 0 40 CCAB CN(c1cc(C(N)=O)ccc1Cl)S(C)(=O)=O 225972249 DELFQZZZSRBINE-UHFFFAOYSA-N 262.718 0.835 0 40 CCAB CN(C)CCNC(=O)CCC(=O)NCc1cccs1 199429062 HEMLMENACXAAPY-UHFFFAOYSA-N 283.397 0.822 0 40 CCAB COCC[C@@H]1CCCCN(C(=O)[C@H](C)NC(N)=O)C1 331892055 PQFSLEGVHVVVGY-QWRGUYRKSA-N 271.361 0.708 0 40 CCAB CN1CC[C@H]2O[C@H](C(=O)N3CCCCO3)CC[C@H]21 96100508 CLSYPNXVVCGYQI-UTUOFQBUSA-N 254.330 0.792 0 40 CCAB Cc1nc(=NC(=O)c2c[nH]nc2[C@@H]2CCOC2)s[nH]1 333023187 JXPYLVSOIQTGEA-SSDOTTSWSA-N 279.325 0.748 0 40 CCAB CN1C[C@@H]2COC[C@]2(C(=O)NC2CC(F)(F)C2)C1 96206802 FYNUUMKVUQQIRM-LDYMZIIASA-N 260.284 0.479 0 40 CCAB CCCS(=O)(=O)Nc1cncnc1-n1cccn1 97101539 ABRZYBJQEKKLFL-UHFFFAOYSA-N 267.314 0.814 0 40 CCAB O=C(NCc1ccccn1)[C@@H]1COC[C@H]2CNC[C@@H]12 96064482 GZQXNKBUILIQQQ-RAIGVLPGSA-N 261.325 0.180 0 40 CCAB O=C(c1ccc(=O)oc1)N1CCn2nc3c(c2C1)CCC3 245015159 LOKDYBFETSYJMG-UHFFFAOYSA-N 285.303 0.981 0 40 CCAB CCOC(=O)CN1[C@@H]2C[C@H](O)C[C@H]1C[C@@H](C(=O)OCC)C2 245224406 WCDRGGYHUBTALP-CZWJUEIWSA-N 299.367 0.717 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cccc(C)n2)[C@H]1O 257295457 QYJDGJYLVBRAHZ-YUSALJHKSA-N 250.298 0.658 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ccncn1 257305844 SRUPQODAMOZNNY-LLVKDONJSA-N 273.296 0.722 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@@H]2[C@H]1CCCCN2C(C)=O 257236793 HDUZMOWLPYHRNP-ZIAGYGMSSA-N 295.383 0.515 0 40 CCAB COc1ccc(N2CC[C@H](CN)S2(=O)=O)c(OC)c1 260778593 RSSFGCUWVVASGV-SNVBAGLBSA-N 286.353 0.571 0 40 CCAB CN1C(=O)N(CC(=O)O)c2ccccc2S1(=O)=O 575415127 IKYIHCICFDEDPA-UHFFFAOYSA-N 270.266 0.332 0 40 CCAB CC/C=C(\F)C(=O)NCCNS(=O)(=O)CC 585141180 QZSPQQKWOROOML-YVMONPNESA-N 252.311 0.305 0 40 CCAB Cc1cn(C)[nH]c1=NC(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 585123668 ASISYFXQERUHIF-HBNTYKKESA-N 264.329 0.528 0 40 CCAB Cc1ccc(OC[C@@]2(O)CCN(C(=O)CCN)C2)cc1 585269523 XYJAKJCJGKUHSK-OAHLLOKOSA-N 278.352 0.686 0 40 CCAB O=C(N[C@H]1CCCNC1=O)c1cc(-c2ccco2)on1 50635385 UHBPWTGYNKIUJU-QMMMGPOBSA-N 275.264 0.943 0 40 CCAB Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc(=O)[nH]c1 40433403 XMJNXDOAKDMOKK-LLVKDONJSA-N 272.308 0.916 0 40 CCAB CN(CCS(N)(=O)=O)Cc1cccc(N(C)C)c1 89922440 WQAYBMWVJGOARU-UHFFFAOYSA-N 271.386 0.473 0 40 CCAB COc1ccccc1C(=O)N(C)[C@H]1CCS(=O)(=O)C1 4504410 HTYHCWWFTAQOII-JTQLQIEISA-N 283.349 0.954 0 40 CCAB CCOC(=O)[C@@H]1CN(c2ccc(OC)cc2)C(=O)C1=O 5952911 IAAAXZYJQGBCNR-LLVKDONJSA-N 277.276 0.790 0 40 CCAB CCOc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1 13669696 CYKRSNCBRWLHDS-UHFFFAOYSA-N 298.364 0.548 0 40 CCAB COc1ccc2c(c1)O[C@@]1(CCCNC1)CNC2=O 19562909 SKBGRQIOCPBBCR-CQSZACIVSA-N 262.309 0.940 0 40 CCAB Nc1nn(Cc2ccccc2)cc1C(=O)N1CCOCC1 5603760 TWWHUFJYGVIVHD-UHFFFAOYSA-N 286.335 0.986 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)Nc1ccc2c(c1)OCO2 10326179 SNNLNUIKDYDPQC-MRVPVSSYSA-N 280.280 0.505 0 40 CCAB O=C(NCCn1ccc2ccoc2c1=O)c1cnc[nH]1 238824295 DJEIYWOJUHDIHR-UHFFFAOYSA-N 272.264 0.748 0 40 CCAB CCOCCS(=O)(=O)N1CC[C@@H](C(=O)O)[C@H](C)C1 310772616 UQDSRWYDKANXRT-NXEZZACHSA-N 279.358 0.395 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccc(F)cc1 119679 CLPGKTKSHZXVAR-UHFFFAOYSA-N 289.270 0.193 0 40 CCAB COc1ccccc1NC(=O)c1c(N)no[n+]1[O-] 4694693 UFLBWKURSLYOSC-UHFFFAOYSA-N 250.214 0.151 0 40 CCAB CCS(=O)(=O)NCCn1cc(-c2ccncc2)cn1 575612641 JTQGBDABDQQQIE-UHFFFAOYSA-N 280.353 0.884 0 40 CCAB O=C(O)[C@H](O)CSc1nnnn1-c1ccccc1 20436129 OMQIMDAMRTUSKU-MRVPVSSYSA-N 266.282 0.200 0 40 CCAB O=C(CCn1ccnn1)N[C@H](Cc1ccccc1)C(=O)O 20258153 BMPVGKSBKKYSBE-GFCCVEGCSA-N 288.307 0.480 0 40 CCAB O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CCNCC1 20717746 ZGNDZHRBVGXHCB-LLVKDONJSA-N 291.326 0.610 0 40 CCAB COC(=O)CCNS(=O)(=O)c1ccc(C)c(F)c1 32414991 OSZYGDVASRWEFC-UHFFFAOYSA-N 275.301 0.976 0 40 CCAB COCCNC(=O)CCn1c(C)nc2ccccc2c1=O 29736015 ZTVYBJFYFIXYMO-UHFFFAOYSA-N 289.335 0.858 0 40 CCAB CCc1nc(CN(C)[C@@H]2CCN([C@@H]3CCOC3=O)C2)no1 76047406 ZWFXJVBQYSFLEF-GHMZBOCLSA-N 294.355 0.454 0 40 CCAB CCOCCN1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 78900230 KSASMTUSHTUIEP-JTQLQIEISA-N 266.345 0.725 0 40 CCAB O=C(NCCn1cccc1)c1ccc2nncn2c1 78998015 PMLLVGVTBAOLCN-UHFFFAOYSA-N 255.281 0.961 0 40 CCAB C[C@@H](C(N)=O)N1CCN(C(=O)Nc2ccccc2F)CC1 79064441 LVYKTWBGNIMTRB-JTQLQIEISA-N 294.330 0.849 0 40 CCAB CCS(=O)(=O)c1ccc(OC)c(-n2c(O)c[nH]c2=O)c1 4433176 JIEJYTJMRJMYJG-UHFFFAOYSA-N 298.320 0.673 0 40 CCAB CNC(=O)NC(=O)COc1ccc(C(=O)OC)cc1OC 7033195 BAOXTWGQAXPIAZ-UHFFFAOYSA-N 296.279 0.316 0 40 CCAB N[C@@H](CC[C@H](N)C(=O)OCc1ccccc1)C(=O)O 59581232 VSJVTIUBGGZOSC-QWRGUYRKSA-N 266.297 0.249 0 40 CCAB O=c1n(-c2ccc(Cl)cc2)c(=O)n2n1CCC2 12374770 SZINKNOUPZGGKE-UHFFFAOYSA-N 251.673 0.858 0 40 CCAB Cc1ccccc1-c1nnn(CC(=O)N2CCC2)n1 23104123 UGVWIASKMIGGLL-UHFFFAOYSA-N 257.297 0.881 0 40 CCAB CC(C)NC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1 57355303 QMXZUJIVCMTGPJ-UHFFFAOYSA-N 294.355 0.560 0 40 CCAB NC(=O)c1ccccc1NC(=O)c1nccnc1C(=O)O 1028885 NTQUOHAZIPDXTH-UHFFFAOYSA-N 286.247 0.526 0 40 CCAB Cc1cc(NC(=O)NC[C@@H](O)CN2CCCCC2)n(C)n1 43432525 YKDQIQIXMGZSLI-GFCCVEGCSA-N 295.387 0.697 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NCc2ccco2)C[C@@H](C)O1 12530921 RWPKLHMFFWEHLC-PHIMTYICSA-N 295.339 0.715 0 40 CCAB NCc1nnnn1-c1ccccc1Br 54744506 UJWMTZPQHQIWKR-UHFFFAOYSA-N 254.091 0.884 0 40 CCAB O=C(Cn1nc2ccccn2c1=O)NOCc1ccccc1 25286706 AVBVNKUWBFNEDJ-UHFFFAOYSA-N 298.302 0.744 0 40 CCAB Cn1ccnc1N1CCN(c2cc(Cl)nc(N)n2)CC1 72293264 AXEIHQGDDXDFSA-UHFFFAOYSA-N 293.762 0.772 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)NC[C@H]2CCCOC2)C1 55923059 ONOGDIBBFKHWCT-CHWSQXEVSA-N 268.357 0.788 0 40 CCAB CCOC(=O)C1=NN[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12 100875410 XIRJJCXWVDGAGY-VHSXEESVSA-N 293.323 0.195 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@H](O4)[C@H](O)[C@@H]23)cc1 105623944 NWHLNXDPGKNJEM-OMRXRXQOSA-N 277.276 0.530 0 40 CCAB CN(Cc1nc2ccccc2s1)C(=O)[C@@H]1C[C@H](O)CN1 37801681 KWDNPVCXOLJYTO-ONGXEEELSA-N 291.376 0.978 0 40 CCAB CN(C(=O)CCc1ccco1)[C@@H]1CCS(=O)(=O)C1 36140237 CVEQMBNUPPBVDC-SNVBAGLBSA-N 271.338 0.858 0 40 CCAB CC(C)NC(=O)CN1CCN(C(=O)[C@@H]2C[C@H]2C)CC1 36383417 KPGIJQKKDHTGAH-VXGBXAGGSA-N 267.373 0.311 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCC[C@H](C(F)(F)F)C1 36393058 CLJNMHXMCLNCPJ-BQBZGAKWSA-N 267.251 0.844 0 40 CCAB COc1ccc(NC(=O)[C@@H]2CC(=O)n3ncnc3N2)cc1 13121931 JHKJENRGZZOAMZ-JTQLQIEISA-N 287.279 0.750 0 40 CCAB O=C(CN1CSCC1=O)NC[C@@H]1CCN(C2CC2)C1 69438398 SLMFAOJFNOVTTG-JTQLQIEISA-N 283.397 0.120 0 40 CCAB CN(C)C(=O)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 69439306 GDWHDOUYLMPIMY-UHFFFAOYSA-N 286.328 0.968 0 40 CCAB Cc1ccc(OC[C@H](C)NC(=O)[C@H](C)NC(N)=O)cc1 49387625 AZSQZZMSMFAXIL-QWRGUYRKSA-N 279.340 0.935 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCN(C[C@H](C)O)CC2)on1 65493765 VVSKYRCDRQFMTA-NWDGAFQWSA-N 296.371 0.308 0 40 CCAB Nc1nc(N)nc(CSc2nnnn2C2CCCC2)n1 14135041 VJZDFDHHPJCOET-UHFFFAOYSA-N 293.360 0.430 0 40 CCAB C[C@@H](O)C(=O)N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 305741704 GGNPBKDXYLXLBN-ZOBORPQBSA-N 264.369 0.724 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)N[C@@H](C)c1ccccc1 4682264 NIGFWPNPJZTESU-CMPLNLGQSA-N 264.325 0.751 0 40 CCAB COc1ccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 6669622 VIVAZFLKTWZSFP-QWRGUYRKSA-N 298.389 0.555 0 40 CCAB Cc1cc(CN2C(=O)C(=O)N(CC(C)C)C2=O)no1 7783131 ZBWFPKWFPOUZIJ-UHFFFAOYSA-N 265.269 0.930 0 40 CCAB O=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1CC1CC1 67897122 NVDMAIUQDLFKAF-NEPJUHHUSA-N 276.340 0.231 0 40 CCAB biogenic,in-vitro NC(=O)NC(=O)COC(=O)C1=Cc2ccccc2OC1 19356588 SHPNGKGCDDKEPL-UHFFFAOYSA-N 276.248 0.201 0 40 CCAB Cc1cn2nc(N3CCNC(=O)C[C@@H]3C)sc2n1 71889408 AOUJOTNFYWBPKR-QMMMGPOBSA-N 265.342 0.814 0 40 CCAB CC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1 67897537 FTRDIZQUVXSIAQ-KGLIPLIRSA-N 292.310 0.784 0 40 CCAB biogenic,in-vitro Cc1ccccc1S(=O)(=O)NCCNC(=O)N(C)C 95983240 NDYGOUPXHFOZNI-UHFFFAOYSA-N 285.369 0.545 0 40 CCAB Cc1nnc(CN2CCN(c3ncccn3)CC2)o1 95975598 PBKKDAWNKRWFDF-UHFFFAOYSA-N 260.301 0.490 0 40 CCAB Cc1[nH]ncc1CCCNC(=O)N1CCC(C(N)=O)CC1 89544477 ZCWHKVUBHXOPQU-UHFFFAOYSA-N 293.371 0.558 0 40 CCAB O=S(=O)(NC1CCNCC1)c1ccccc1F 22175365 IQBTUMHKCRSCNV-UHFFFAOYSA-N 258.318 0.856 0 40 CCAB Cc1cc(C(=O)NCCn2ncccc2=O)c(C)o1 38510231 XNONHCFAJFKXOM-UHFFFAOYSA-N 261.281 0.883 0 40 CCAB CN1CCN(CCNC2CN(C(=O)OC(C)(C)C)C2)CC1 71335774 YFGOWGPKPWMENK-UHFFFAOYSA-N 298.431 0.443 0 40 CCAB Cc1ccc(OCC(=O)N2CCOCC2)c(CO)c1 71410121 SXPJUGZFBZSZBC-UHFFFAOYSA-N 265.309 0.725 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 218452243 WGRIMUKRCFFNPB-JHJVBQTASA-N 269.366 0.449 0 40 CCAB O=S(=O)(c1ccccc1)N1CC[C@H]2CNC[C@H]21 36265718 QLIRWHWHFVSVSL-CMPLNLGQSA-N 252.339 0.669 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CSc1n[nH]c(=O)n1C 43940782 FDPVGGXJKRGADA-DTWKUNHWSA-N 284.385 0.895 0 40 CCAB Cc1nn(C)c2cnn(CC(=O)Nc3ccon3)c12 40714613 GOCAYKXVPRKXJK-UHFFFAOYSA-N 260.257 0.705 0 40 CCAB Cc1cc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)no1 43735535 RCRBLLBFYVWIES-DTITTZBUSA-N 276.248 0.354 0 40 CCAB C[C@@](O)(CNC(=O)CN1C(=O)CCC1=O)c1cccs1 75155847 JGKFAMCSACFSAN-CYBMUJFWSA-N 296.348 0.221 0 40 CCAB COc1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1 226280413 WQPNTQUOVFHBSC-UHFFFAOYSA-N 285.369 0.359 0 40 CCAB Cc1cnc(C(=O)NC[C@@H]2OCCc3cn(C)nc32)cn1 96044275 MRYAXGDXFQUMNZ-LBPRGKRZSA-N 287.323 0.562 0 40 CCAB Cc1cccc(CN2CCc3nnc(CO)n3CC2)n1 96259190 JCMRIQPOACQOLJ-UHFFFAOYSA-N 273.340 0.532 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CN(Cc3nccs3)C[C@@H]2N1C 96182479 RJDUYCSMNJLNFV-MXWKQRLJSA-N 280.397 0.394 0 40 CCAB O=C([C@@H]1CCCN1c1cncc(Cl)n1)N1CCOCC1 96453423 QYMDVFYEJRATCO-JTQLQIEISA-N 296.758 0.958 0 40 CCAB CC(=O)N1CCC2(C1)CN(C(=O)c1ccnnc1)C2 96070879 TXHUEGDQXUZSOF-UHFFFAOYSA-N 260.297 0.171 0 40 CCAB Cc1ncsc1C(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1 257314221 UVWVHXPWYDPSSY-VHSXEESVSA-N 295.364 0.523 0 40 CCAB C[C@@H](C(=O)N1CCCCCC1)N1CCC(C(N)=O)CC1 52635717 SMSYGJMEIIBLRY-LBPRGKRZSA-N 281.400 0.975 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2nccc3ccccc23)CCO1 257229147 FWVNTXFXMPNRKE-INIZCTEOSA-N 299.330 0.951 0 40 CCAB CCNC(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C 390830529 LPJRDCMOOOPUFW-UHFFFAOYSA-N 284.341 0.959 0 40 CCAB Cc1cnc(C(=O)N2CCN(c3cccnc3)C(=O)C2)cn1 585150220 KOCPZOMGRGTGQN-UHFFFAOYSA-N 297.318 0.669 0 40 CCAB O=C(c1cnns1)N1CCC[C@H](n2cncn2)C1 75602562 GNFKSJNADTUAPG-QMMMGPOBSA-N 264.314 0.607 0 40 CCAB CN(C[C@@H](O)C1CC1)C(=O)[C@@H]1CCCN(C(=O)C2CC2)C1 87556820 QYLPDRCVOJDGFF-ZIAGYGMSSA-N 294.395 0.864 0 40 CCAB C[C@@H](C[S@](C)=O)N(C)Cc1cc(=O)n2ccsc2n1 97109127 IIIIQEFQIJMOSN-ZRNGKTOUSA-N 299.421 0.955 0 40 CCAB Cc1cc(C)nc(O[C@H]2CCN(S(C)(=O)=O)C2)n1 390828638 SLPOQCIWTFITHL-JTQLQIEISA-N 271.342 0.506 0 40 CCAB COC(=O)CN(C(C)=O)c1ccccc1C(=O)OC 1758395 UAXPPKOGDZCDIV-UHFFFAOYSA-N 265.265 0.999 0 40 CCAB COc1cc(O)c2c(=O)oc(C[C@@H](O)CO)cc2c1 13439503 BINZCYYNWOVDRD-MRVPVSSYSA-N 266.249 0.403 0 40 CCAB biogenic,in-vitro CN(CCO)C(=O)c1ccnc(OCC2CCOCC2)c1 253473904 ZNZVJVLNSRUULA-UHFFFAOYSA-N 294.351 0.951 0 40 CCAB Cc1cnc([C@H]2COCCN2C(=O)c2ccn(C)n2)[nH]1 1848356194 NJNYDLJBFYTHAV-LLVKDONJSA-N 275.312 0.665 0 40 CCAB O=C1CO[C@H]2CN(Cc3ccc4ncccc4c3)C[C@@H]2N1 1848354322 OWQSQTDMDPWPOX-GJZGRUSLSA-N 283.331 0.934 0 40 CCAB C[C@@H]1CN(S(=O)(=O)CCCC(=O)O)C[C@@H](C)O1 20244771 DMFQSMHNWJCNEM-RKDXNWHRSA-N 265.331 0.290 0 40 CCAB O=C(CN1CCc2sccc2C1)N1CCNC1=O 21418996 LITBEDRJYIEOCJ-UHFFFAOYSA-N 265.338 0.658 0 40 CCAB CN(Cc1cn(C)nn1)C[C@H](O)Cc1ccccc1 353754236 ZDTXTJCSPMGCCB-CQSZACIVSA-N 260.341 0.851 0 40 CCAB CC(C)N1CCC2(CN(C(=O)Cn3ccccc3=O)C2)C1 1073418185 QZMYQYXJCSZKBB-UHFFFAOYSA-N 289.379 0.791 0 40 CCAB CN1CC2(CCN(C(=O)C3CC(O)C3)CC2)CC1=O 1565544523 JOTMXFMHVSRZDV-UHFFFAOYSA-N 266.341 0.228 0 40 CCAB CCN1C(=O)CO[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]21 1565548020 WFLDPTONJUBBCV-NXEZZACHSA-N 270.304 0.337 0 40 CCAB CC(=O)OC(C)(C)C(=O)NCC1(O)Cc2ccccc2C1 225715630 LVUPNKZPCWCJEJ-UHFFFAOYSA-N 291.347 0.974 0 40 CCAB CC(=O)NCC(=O)Nc1ccc(-n2cncn2)cc1 73723482 CZYKZIBHWQIYLZ-UHFFFAOYSA-N 259.269 0.342 0 40 CCAB C[C@@H]1CN(S(=O)(=O)NCCc2cccnc2)C[C@@H](C)O1 40496178 ORDLSSJUNAVRKT-VXGBXAGGSA-N 299.396 0.568 0 40 CCAB Cc1ccc(O)c(C(=O)N[C@@H]2CC[S@@](=O)C2)c1 78994542 ORKLPVXUXWDVIQ-XLFHBGCDSA-N 253.323 0.951 0 40 CCAB CS(=O)(=O)NCc1cccnc1-n1cccn1 32916384 QOZQHRMFVFMIIM-UHFFFAOYSA-N 252.299 0.317 0 40 CCAB O=C(Nc1cccc2c1C(=O)NC2=O)C1=COCCO1 4275458 GRPWGKRGVVNNFB-UHFFFAOYSA-N 274.232 0.397 0 40 CCAB COCC[C@@H](NC(=O)[C@H]1OCCc2ccccc21)C(=O)O 52785143 TXPSSNOMLHRUAH-OLZOCXBDSA-N 293.319 0.906 0 40 CCAB CC(=O)NCCNC(=O)c1ccc(CS(C)(=O)=O)cc1 22756571 HLLLSFADMKMKDO-UHFFFAOYSA-N 298.364 0.097 0 40 CCAB Cc1cc(OC[C@@H](O)CNCCO)ccc1Cl 9970649 TZBSBFTUYZPAIV-JTQLQIEISA-N 259.733 0.970 0 40 CCAB COCC(=O)NC[C@H](CC(C)C)N1CCOCC1 42700370 MDWSZOTUCGGAQK-LBPRGKRZSA-N 258.362 0.496 0 40 CCAB NC(=O)CCCNC(=O)c1ccn(-c2ccccc2)n1 42924525 NFAOVTIURITGSL-UHFFFAOYSA-N 272.308 0.868 0 40 CCAB O=C(O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)NCc1ccco1 100629345 ZUDXEKSVPTUSMF-NAKRPEOUSA-N 265.265 0.774 0 40 CCAB O=c1[nH]nc2c(N3CCc4ccccc4C3)nccn12 57352325 VVBMGVHSVRLBHT-UHFFFAOYSA-N 267.292 0.980 0 40 CCAB O=C(NC[C@H]1CCOC1)c1cccnc1N1CCOCC1 41938782 KHHAEURRQZZBBO-GFCCVEGCSA-N 291.351 0.685 0 40 CCAB CC(=O)c1ccccc1NCC(=O)N1CCNC1=O 12610404 OJLZSZMXOPWBOB-UHFFFAOYSA-N 261.281 0.853 0 40 CCAB O=C(O)CCNC(=O)COc1ccc2ccc(=O)oc2c1 2139078 SNGBQLVSLPMLJB-UHFFFAOYSA-N 291.259 0.763 0 40 CCAB biogenic O=C(c1ccc(Cl)nc1)N1CCS(=O)(=O)CC1 36162432 RYZWRHQMWPDZBT-UHFFFAOYSA-N 274.729 0.606 0 40 CCAB in-vitro CC(C)CN1CCO[C@@H](CNC(=O)[C@@H](C)n2cncn2)C1 44908854 DPOCRVIKOJLKNY-OLZOCXBDSA-N 295.387 0.312 0 40 CCAB C[C@@H](NC[C@H]1CN(C)CCO1)C(=O)N1CCCCCC1 69585119 DKOAXQBYAZQEAZ-KGLIPLIRSA-N 283.416 0.698 0 40 CCAB CN(CCCOc1ccc2c(c1)OCO2)CC(N)=O 49322874 MICDCCJMEXTQQS-UHFFFAOYSA-N 266.297 0.601 0 40 CCAB O=S1(=O)CC[C@@H](S(=O)(=O)c2ccccc2)C1 5279590 FRPIHVBWSMHUNO-SNVBAGLBSA-N 260.336 0.647 0 40 CCAB CS(=O)(=O)NCC(=O)Nc1ccc(-n2cccn2)cc1 67794675 OBXZUJWIAHLTAG-UHFFFAOYSA-N 294.336 0.360 0 40 CCAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)C)C2=O 8075348 SPPSSAIDVNIFOU-NOZJJQNGSA-N 267.329 0.575 0 40 CCAB CC(C)(CNC(=O)c1ccncc1)N1CCOCC1 68920510 RISFGEDKNQOZLP-UHFFFAOYSA-N 263.341 0.922 0 40 CCAB CN(C)CCCNC(=O)C1CCN(c2ncccn2)CC1 9484738 DEEIBRMKGUGWHY-UHFFFAOYSA-N 291.399 0.761 0 40 CCAB Cc1cnn(C[C@@H]2CCCCN2C(=O)Cn2cnnn2)c1 71865718 AFDLQWZIQWJTHE-LBPRGKRZSA-N 289.343 0.259 0 40 CCAB CCN(C)C(=O)CNC(=O)c1ccc2c(c1)OCO2 71867796 KPWNWJWQLPUQST-UHFFFAOYSA-N 264.281 0.623 0 40 CCAB C[C@H](CNC(=O)c1ccc(O)cc1O)N1CCOCC1 95349614 AGNPULKGGBWNIO-SNVBAGLBSA-N 280.324 0.548 0 40 CCAB COCCN(CC(=O)O)C(=O)[C@@H]1C[C@@H]1c1ccco1 89410451 GDRGVDRENHDJAD-VHSXEESVSA-N 267.281 0.943 0 40 CCAB COc1cc(C)cc2c(=O)ccn(Cc3nnn[nH]3)c12 64874698 DNGYIEAIBATQSE-UHFFFAOYSA-N 271.280 0.880 0 40 CCAB CCNC(=O)CN(c1ccccc1)S(C)(=O)=O 24605962 IRNPJVMGTVSPGU-UHFFFAOYSA-N 256.327 0.589 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCc2ccc(Cl)cc2)C1 37487323 KAWFPWMKCFUFLQ-GHMZBOCLSA-N 275.757 0.588 0 40 CCAB C/C=C/C(=O)OCCN1CCN(C(=O)/C=C/C)CC1 31624099 IQWHNNBAGUABQB-GGWOSOGESA-N 266.341 0.826 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(CO)C(=O)O 218380052 UQGNWCSPJPFFII-YRGRVCCFSA-N 298.360 0.959 0 40 CCAB CCc1noc(-c2ccc3nnc(CC(=O)O)n3c2)n1 72221308 LNUVQJUNZNKLHV-UHFFFAOYSA-N 273.252 0.969 0 40 CCAB O=C(O)[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccccc1 217979546 ADTUOYSJKFQVGN-GXSJLCMTSA-N 256.279 0.296 0 40 CCAB CCN1CCN(c2ccc(NC)cc2C(N)=O)CC1 226279506 ZKMNRYJRNSOGMA-UHFFFAOYSA-N 262.357 0.969 0 40 CCAB O=C(O)c1cc(=O)n(CCc2ccccc2)c(=O)[nH]1 222647621 AHIPENQMDXLXGN-UHFFFAOYSA-N 260.249 0.478 0 40 CCAB O=C(NCC1CCN(c2ncccn2)CC1)c1cnccn1 43976718 IJTXLDYIWGRVCP-UHFFFAOYSA-N 298.350 0.913 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)NC[C@H]2CCCO2)c1 46467543 GNDVZVHTKRBCIT-LLVKDONJSA-N 298.364 0.504 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(Cc1nccn1C)CC2 96070231 DIHQFJPDFNXGHB-NSHDSACASA-N 278.356 0.290 0 40 CCAB CC(C)C[C@](C)(CN)NS(=O)(=O)c1cn(C)cn1 95431218 FEWKPFPNDSRKFC-LLVKDONJSA-N 274.390 0.462 0 40 CCAB COC(C)(C)CC(=O)N[C@H]1CC(=O)N(C(C)C)C1=O 331123076 BWSDXUHNPOIENS-VIFPVBQESA-N 270.329 0.454 0 40 CCAB CC(=O)Oc1ccc(C(C)=O)cc1S(N)(=O)=O 95347566 SQLHQYLIOPESSA-UHFFFAOYSA-N 257.267 0.462 0 40 CCAB COc1ccccc1NC(=O)CNC(=O)c1ccnn1C 96192304 MSDNPBJDCPFBLW-UHFFFAOYSA-N 288.307 0.797 0 40 CCAB Cn1cc(S(=O)(=O)Nc2ccn(CC(F)F)n2)cn1 96452490 TUHAMTUMKOYFEI-UHFFFAOYSA-N 291.283 0.683 0 40 CCAB COC[C@@H](C)S(=O)(=O)NC[C@H]1CCN(C2CC2)C1 96427687 SUTCERIFXUAJCP-GHMZBOCLSA-N 276.402 0.425 0 40 CCAB O=C(c1cccnc1)N1CCC2(CN(CCO)C2)C1 96202790 YSVYPLJDUIWRTL-UHFFFAOYSA-N 261.325 0.222 0 40 CCAB CO[C@@H](C)Cn1cc(N2C[C@@H](C(=O)O)CC2=O)cn1 96528910 FISPIWYMAZXNGD-IUCAKERBSA-N 267.285 0.356 0 40 CCAB Cc1ccnc(NC(=O)CCNC(=O)c2ccnn2C)c1 96192367 VASVJDZIUYRKTE-UHFFFAOYSA-N 287.323 0.882 0 40 CCAB Cc1cc(C(=O)N2CCC3(CC2)OCC(=O)N[C@@H]3C)no1 96201493 TZYXWRHNNBVOBW-SNVBAGLBSA-N 293.323 0.493 0 40 CCAB CNC(=O)c1cn[nH]c1[C@H]1CCN(Cc2cnn(C)c2)C1 257269273 MPHLECZOXIETPO-NSHDSACASA-N 288.355 0.492 0 40 CCAB Cc1c[nH]c([C@@H]2CN(C(=O)c3cnco3)CCO2)n1 257336751 YPVRYTJRWNJSMZ-JTQLQIEISA-N 262.269 0.920 0 40 CCAB NC(=O)CCc1cccc([C@H]2CCCN(CCO)C2)n1 257342834 ZQIGLRKTJGOIDR-LBPRGKRZSA-N 277.368 0.671 0 40 CCAB Cc1cn(C)c([C@H]2CCN(C(=O)Cn3cccn3)C2)n1 257335006 YIGZMAHAGLWQAY-LBPRGKRZSA-N 273.340 0.941 0 40 CCAB Cc1nc([C@@]2(C)CCCNC2)nc2c1CC(=O)N2C 257336085 YNBZKDWQSPSPNA-AWEZNQCLSA-N 260.341 0.945 0 40 CCAB COc1cc([C@@H]2NC(=O)C[C@@H]2C(=O)O)cc(OC)c1OC 575440931 FJNXKPNTJWMEPO-UFBFGSQYSA-N 295.291 0.974 0 40 CCAB O=C(c1ccc(O)nc1)N1CC[C@@H](Oc2ccncn2)C1 575608208 XAJYNSMUDIMQTL-LLVKDONJSA-N 286.291 0.871 0 40 CCAB CO[C@@]1(COc2ccccc2)COCCN(C(=O)CN)C1 585269073 JOGMIDGBKQLEEU-OAHLLOKOSA-N 294.351 0.268 0 40 CCAB CCc1ccc(CN(CC(=O)NC)CC(=O)NC)s1 47045581 IFZXXZNBRNUNKC-UHFFFAOYSA-N 283.397 0.605 0 40 CCAB COCCN1CCN([C@H](C)C(=O)NCC(F)(F)F)CC1 69840367 IJFPUJSDGADKOT-SNVBAGLBSA-N 297.321 0.317 0 40 CCAB Cc1csc([C@H](C)NC(=O)c2cn(CC(=O)O)nn2)n1 90719888 UKTXMWDFBJSPNP-ZETCQYMHSA-N 295.324 0.619 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)c1ccc(CN(C)C)cc1 1548448009 CYJAYUPXPVKMLC-UONOGXRCSA-N 277.368 0.465 0 40 CCAB CCn1c(=O)c2[nH]c(Cl)nc2n(CCOC)c1=O 5386787 YMQSJSIHJVXOIW-UHFFFAOYSA-N 272.692 0.206 0 40 CCAB CN(C)C(=O)[C@@H]1CNC[C@@]12Cc1ccccc1C(=O)N2 19581192 VPEOYZWGNRGOJL-WFASDCNBSA-N 273.336 0.019 0 40 CCAB O=C1Cn2cc(nn2)CNCc2ccccc2OCCN1 643588658 JRLCGXFYIMZENE-UHFFFAOYSA-N 287.323 0.077 0 40 CCAB COC[C@]12CCCO[C@@H]1CCN(C(=O)c1ncn(C)n1)C2 1565554040 PXWWHVSLVIRATK-BXUZGUMPSA-N 294.355 0.473 0 40 CCAB CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 5525913 JNWRKVPMVWXNJP-NEPJUHHUSA-N 278.308 0.504 0 40 CCAB O=C1C[C@@H](N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)[C@@H]2CO[C@@H]1O2 100295623 WPWKPJTVPOJIJC-WNVUPSGXSA-N 277.276 0.021 0 40 CCAB C[C@H](NC(=O)CN1CCSC1=O)[C@H]1CCCO1 40509083 SEMQWRVBJVPLFX-DTWKUNHWSA-N 258.343 0.839 0 40 CCAB CN1CCN(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)CC1 102329450 YGPRXDQZUXRSHD-RVMXOQNASA-N 293.367 0.178 0 40 CCAB Cc1nc2n(n1)[C@H](C(=O)NCCc1ccccc1)CC(=O)N2 4999319 OUDIOJWDDOTHFG-LBPRGKRZSA-N 299.334 0.829 0 40 CCAB COc1ccc(OC)c(NC(=O)CN2CCOCC2)c1 21822340 UTVACBNMYQQHJU-UHFFFAOYSA-N 280.324 0.975 0 40 CCAB CCOc1nc(C(=O)N[C@H](C)CN2CCOCC2)co1 96012318 FPCPPBJLXQFXQD-SNVBAGLBSA-N 283.328 0.524 0 40 CCAB CCNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 23130752 TZVDUOLDWGZIFJ-SECBINFHSA-N 276.292 0.904 0 40 CCAB COc1ccc(NC(=O)c2ccc(=O)n(C)n2)cn1 12543517 WJHKHMQDXKTOMQ-UHFFFAOYSA-N 260.253 0.436 0 40 CCAB CCc1ccc(C(=O)N2CCO[C@H](C(=O)O)C2)o1 43701809 SYHGXAJJPJBUFM-JTQLQIEISA-N 253.254 0.768 0 40 CCAB O=C(CNC(=O)c1ccco1)NCC(F)(F)F 57391116 FPAZBSPJYCSRGX-UHFFFAOYSA-N 250.176 0.688 0 40 CCAB CCCOC(=O)[C@@H](CC)Sc1n[nH]c(=O)[nH]c1=O 1747412 MOXGJQYQNIHNMJ-ZCFIWIBFSA-N 273.314 0.282 0 40 CCAB C[C@@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)c1cccnc1 48068051 VQZSSDMHYGWQAL-GHMZBOCLSA-N 297.380 0.877 0 40 CCAB O=S(=O)(CCNc1ccccn1)N1CCSCC1 72271291 DQHJJSDGHZDHJP-UHFFFAOYSA-N 287.410 0.872 0 40 CCAB COc1c(CN[C@H]2CCCCNC2=O)c(C)nn1C 58392614 JUOLHYMKRIJRNH-NSHDSACASA-N 266.345 0.495 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](N)C2)cc1 36297160 CUJUNHIVUHSZMP-NSHDSACASA-N 297.380 0.158 0 40 CCAB CNC(=O)Cn1nnc(C(=O)O)c1CCc1ccccc1 62316244 IDXRRKPEGHQKSA-UHFFFAOYSA-N 288.307 0.508 0 40 CCAB O=C(O)[C@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1 2470781 NRTCSAGSLQALNJ-PWSUYJOCSA-N 299.348 0.165 0 40 CCAB CCC(CC)N(CCOC)C(=O)Cn1cnnn1 45742599 NVZCLAOUCAIXFY-UHFFFAOYSA-N 255.322 0.337 0 40 CCAB CC1CCN(C(=O)[C@@H](C)N2CCN(C)CC2)CC1 22585738 QBGBYKIJDHVCFQ-CYBMUJFWSA-N 253.390 0.881 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)[C@H]2CCNC2)cc1C(N)=O 71310429 JPOLYRNIWCDDLS-JTQLQIEISA-N 297.380 0.076 0 40 CCAB COc1ccnc(N2CCN(C(=O)NC3CC3)CC2)n1 49517686 KEGYCDAJQLILFU-UHFFFAOYSA-N 277.328 0.479 0 40 CCAB C[C@@H](NC(=O)NC1CC1)C(=O)N1CCSCC1 69738552 BDTIEDVKLDBZTB-MRVPVSSYSA-N 257.359 0.412 0 40 CCAB CCc1nnc(CN2CCO[C@H](CN(C)C)C2)o1 69739161 SQAIXTYEZRNNSW-SNVBAGLBSA-N 254.334 0.394 0 40 CCAB Cc1cc(C)cc(C(=O)NC[C@](C)(O)C(=O)O)c1 90274919 MXZIXTSOBCOPPL-ZDUSSCGKSA-N 251.282 0.869 0 40 CCAB COCCNC(=O)N[C@H](Cc1ccccc1)C(=O)O 15999047 IUCBJOMKDIPGJD-LLVKDONJSA-N 266.297 0.628 0 40 CCAB Cc1nc(C(=O)O[C@@H](C)C(N)=O)nn1-c1ccc(F)cc1 16398310 GIVGDJXNMRENIR-ZETCQYMHSA-N 292.270 0.745 0 40 CCAB O=C(COc1ccc(-c2nnco2)cc1)N1CCNC1=O 7980750 XRLLMYRPHXYZEM-UHFFFAOYSA-N 288.263 0.667 0 40 CCAB CC(=O)Nc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1 20309975 DIBBCKYCLQOSQA-VIFPVBQESA-N 261.281 0.483 0 40 CCAB NC(=O)Nc1ccc(C(=O)OCCOC(N)=O)cc1 72313504 GDJKWZGDHHRIRE-UHFFFAOYSA-N 267.241 0.429 0 40 CCAB CCN(CCO)S(=O)(=O)c1cncc(Cl)c1 95437287 VHXBDCOMSRINEZ-UHFFFAOYSA-N 264.734 0.738 0 40 CCAB COc1ccc(-c2noc(C[C@@H]3NC(=O)NC3=O)n2)cc1 95462720 MZLFVKDUPNONID-VIFPVBQESA-N 288.263 0.496 0 40 CCAB COC[C@@H](NC(=O)C(C)(C)c1cccs1)C(N)=O 89388538 FEOJDSOHZFOBHX-MRVPVSSYSA-N 270.354 0.642 0 40 CCAB CC(C)[C@@H](C)NS(=O)(=O)c1cc(C(N)=O)n(C)c1 23057974 JZIHGZCBYXCSIG-MRVPVSSYSA-N 273.358 0.447 0 40 CCAB CNC(=O)c1cnc(C)nc1CCNC(=O)C1CCCC1 72352090 VUCTUZYTFHKBRQ-UHFFFAOYSA-N 290.367 0.994 0 40 CCAB Cc1c[nH]nc1[C@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 72386285 MPOAHRDSZNNMQW-VIFPVBQESA-N 281.341 0.619 0 40 CCAB Cc1cc(C(=O)NCCn2nnc3ccccc3c2=O)[nH]n1 225798324 MWUXVMNWYZYDET-UHFFFAOYSA-N 298.306 0.253 0 40 CCAB CN(C)S(=O)(=O)N(C)CC(=O)N1CCCCCC1 225962981 TYDRHDJKDBATLU-UHFFFAOYSA-N 277.390 0.127 0 40 CCAB COc1ccc(NC(=O)CN2CCS(=O)(=O)CC2)cc1 45858511 MRIPYZQHSQMDET-UHFFFAOYSA-N 298.364 0.364 0 40 CCAB C[C@H]1[C@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 225778470 JOLUGHJPRCCJCV-LSJOCFKGSA-N 250.302 0.125 0 40 CCAB O=C(O)c1cn(-c2nccnc2N2CCSCC2)cn1 96517384 ZWPMFPLFMHVLHK-UHFFFAOYSA-N 291.336 0.914 0 40 CCAB COCC(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1 96055718 HMXIUDQGNGZBEM-NWDGAFQWSA-N 275.308 0.434 0 40 CCAB COCCC(=O)N1CCO[C@H](c2nccc(C)n2)C1 257239016 HNNYCMKQWCXMNG-NSHDSACASA-N 265.313 0.721 0 40 CCAB C[C@]1(c2ccnc3ccnn23)CCCN1S(C)(=O)=O 257264377 LUCFWXDUXQLXQV-GFCCVEGCSA-N 280.353 1.000 0 40 CCAB CN1CCN(Cc2ccc(F)c(F)c2)C[C@H](C(N)=O)C1 257270869 MVZNQIZYPZCIPP-LLVKDONJSA-N 283.322 0.814 0 40 CCAB Cc1cc(O)nc([C@@H]2CN(C(=O)CCC(=O)O)CCO2)n1 257239889 HRGFRVKLPUJLGY-VIFPVBQESA-N 295.295 0.255 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cccc(C)n1 585287850 FZGQLACECACIAL-MCIONIFRSA-N 294.351 0.891 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)c2ccc(-n3cnnn3)cc2)C1 62117814 OMROKGNEZCTMDA-SNVBAGLBSA-N 287.279 0.209 0 40 CCAB O=C(Cc1cccnc1)N1CCN(c2ccccn2)C(=O)C1 1565522404 PAYOGJUEOOBFQJ-UHFFFAOYSA-N 296.330 0.895 0 40 CCAB O=C1[C@@H]2[C@@H](O)CS[C@H]2C(=O)N1Cc1ccccc1 409433253 ZHWUKIOSLLVMAW-HBNTYKKESA-N 263.318 0.648 0 40 CCAB Cc1nc(CC(=O)N2CCO[C@@H](CC(=O)O)C2)cs1 91292961 LCNDSRPZRGOHBS-JTQLQIEISA-N 284.337 0.696 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)Cc2cccs2)C1 96098042 ZNSHBRHPWDWMMG-SNVBAGLBSA-N 273.379 0.936 0 40 CCAB CC(C)C(=O)Nc1cnc(N2CCOCC2)nc1N(C)C 96121414 BXGZTCIANZPIDV-UHFFFAOYSA-N 293.371 0.974 0 40 CCAB CCOC(=O)CSCC(=O)N1C[C@H](C)O[C@H](C)C1 40456842 QGCYPAKTDSDTAJ-AOOOYVTPSA-N 275.370 0.919 0 40 CCAB Cn1cc(Br)c(C(=O)NCc2ccnn2C)n1 2778398 VEYULAYTIGSISD-UHFFFAOYSA-N 298.144 0.846 0 40 CCAB CC(C)(C)COC[C@@H](O)Cn1cnc2c(N)ncnc21 5498835 XERHIRIQVHSRFQ-VIFPVBQESA-N 279.344 0.832 0 40 CCAB COC(=O)C[C@@H](NC(=O)c1ccccc1)C(=O)OC 12998176 JAGPKJXEMSRCQL-SNVBAGLBSA-N 265.265 0.521 0 40 CCAB COc1ccc(-n2nnnc2/C=C/N2CCOCC2)cc1 19418692 OVIGXSWQTKJQGU-VOTSOKGWSA-N 287.323 0.974 0 40 CCAB c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1 169743149 SJOJJFQBKCWEJN-UHFFFAOYSA-N 279.096 0.401 0 40 CCAB Cc1cc2c(cc1/C=C(/C#N)C(=O)NC(N)=O)OCO2 8336771 GYZJIBIZYQWCLX-OQFOIZHKSA-N 273.248 0.826 0 40 CCAB Cc1nccc(O[C@H]2CCN(S(=O)(=O)C3CC3)C2)n1 575611102 AFRYUPOCZKQVJI-JTQLQIEISA-N 283.353 0.730 0 40 CCAB CC(=O)N[C@H](C)C(=O)NCc1ccccc1CN(C)C 28028976 OCDRJLGZIQBDPT-LLVKDONJSA-N 277.368 0.889 0 40 CCAB Cn1cnc(C(=O)N2CCC[C@@]3(CCC(=O)N3)CC2)n1 1565548647 HCOQLUSYJKPQEX-CYBMUJFWSA-N 277.328 0.090 0 40 CCAB CCOC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1 36657807 KQUXUOPZGDWEJF-VIFPVBQESA-N 257.286 0.351 0 40 CCAB O=C(NCCOc1ccc(F)cc1)C(=O)NC1CC1 38946068 POPVSNNQRPDDHM-UHFFFAOYSA-N 266.272 0.599 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@]1(O)C=CCCC1 618257079 QAXSOUCOSIPDTC-ZDUSSCGKSA-N 299.396 0.786 0 40 CCAB O=S(=O)(NC1CCNCC1)c1ccc(F)cc1 20272010 ARLQNVRGIBYKPC-UHFFFAOYSA-N 258.318 0.856 0 40 CCAB Cc1c(C(=O)N2CCC[C@@H](C(=O)O)C2)cnn1C 20250293 QBRIYSNBPKGIQN-SECBINFHSA-N 251.286 0.665 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@H]3CCCO3)CC2)on1 40468624 YIPNUJKDGLKQQJ-CYBMUJFWSA-N 279.340 0.806 0 40 CCAB NC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1N 125727 JPBYIFKTGOUTGY-UHFFFAOYSA-N 271.202 0.967 0 40 CCAB COc1ccc(COC[C@@H](O)CNCCO)cc1 2661363 CTKXHDUKHYQUCX-LBPRGKRZSA-N 255.314 0.155 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)c3cnccn3)CCO2)n1 76045211 ZNGYTPREUMXZGX-SNVBAGLBSA-N 274.284 0.117 0 40 CCAB CC1(C)C[C@@H](NC(=O)c2ccc3nnnn3c2)CCO1 79482229 HYPHSBVPXNUKAE-JTQLQIEISA-N 275.312 0.812 0 40 CCAB C[C@H]1CN(C(=O)[C@H]2CCCN(c3cnccn3)C2)CCO1 32803751 UEIDLIVAXKWVML-STQMWFEESA-N 290.367 0.940 0 40 CCAB Cn1nc(C(F)(F)F)cc1C(=O)NN1CCOCC1 2771012 OLWYESVJJVPNQV-UHFFFAOYSA-N 278.234 0.416 0 40 CCAB COCc1cc(=O)[nH]c(N2CCC[C@H](C(=O)O)C2)n1 57329807 BYZBRMRQRZGLKZ-QMMMGPOBSA-N 267.285 0.217 0 40 CCAB O=S(=O)(CCc1ccccc1)N1CC[C@H](O)C1 61706907 SSRHJWIRSNHYLA-LBPRGKRZSA-N 255.339 0.626 0 40 CCAB COCCOCC(=O)NC[C@H](C)N1C[C@@H](C)O[C@H](C)C1 47637608 IGRYZKCDXWKFRO-YNEHKIRRSA-N 288.388 0.263 0 40 CCAB C[C@H](NC(=O)[C@H](C)S(C)(=O)=O)c1ccncc1 47721808 IOLCDJSSNWLTOG-IUCAKERBSA-N 256.327 0.692 0 40 CCAB Cc1ccnc2nc(C(=O)OC[C@@H]3CCCO3)nn12 24502406 BDVJJESDEXECIO-VIFPVBQESA-N 262.269 0.769 0 40 CCAB O=C1OCC[C@H]1N1C(=O)c2ccccc2S1(=O)=O 3241035 CUAILGPKFMQVNC-MRVPVSSYSA-N 267.262 0.147 0 40 CCAB NC(=O)[C@@H]1CCCCN1CC(=O)NCc1ccco1 48262288 IOBXLNKELDDFKO-NSHDSACASA-N 265.313 0.236 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)Cn2cccn2)C1 48232198 IGKOAPGLUCDUDM-CYBMUJFWSA-N 280.372 0.356 0 40 CCAB Cc1nc(C)c(CC(=O)Nc2cccnc2)c(=O)[nH]1 44838609 RJPSQZLHTNYSCZ-UHFFFAOYSA-N 258.281 0.963 0 40 CCAB COCC(=O)NCCN1CCN(c2ccc(F)cc2)CC1 27617139 PLXKFCKXMABLLI-UHFFFAOYSA-N 295.358 0.710 0 40 CCAB COc1cccc(OC)c1OC[C@H](O)CN1CCOCC1 23633450 GHRCNEZIQGGZEE-GFCCVEGCSA-N 297.351 0.776 0 40 CCAB CN1N=C(C(=O)N(C[C@@H]2CCOC2)C2CC2)CCC1=O 44941210 DRKYQKWKZRUMLI-JTQLQIEISA-N 279.340 0.622 0 40 CCAB CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)NC(N)=O)n1 11443439 LXIHLEGTLVEZMQ-ZCFIWIBFSA-N 284.341 0.398 0 40 CCAB Cc1cnn(C[C@H](C)N[C@@H](C)C(=O)NC[C@@H]2CCCO2)c1 69592275 YCUAQBRNWXVZJU-IHRRRGAJSA-N 294.399 0.853 0 40 CCAB NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1 66339737 ANPTUIJETQUQQQ-SECBINFHSA-N 276.262 0.827 0 40 CCAB NC1CCN(CC(=O)N2CCN(C3CCCC3)CC2)CC1 92714764 XHNSFDHDOWMCAS-UHFFFAOYSA-N 294.443 0.496 0 40 CCAB C[C@@](O)(CNS(=O)(=O)c1cc(F)ccc1F)C(=O)O 90276826 GLHQBUMTONHSKR-SNVBAGLBSA-N 295.263 0.079 0 40 CCAB CN(C)C[C@H]1CN(C(=O)c2ccnn2C)Cc2cncn21 306143633 YHFGLPKKTMACBF-LBPRGKRZSA-N 288.355 0.375 0 40 CCAB O=C(Cc1ccc(F)c(F)c1)N[C@@H](CO)C(=O)O 95046333 DMXAHJDIEKAJRV-VIFPVBQESA-N 259.208 0.069 0 40 CCAB CCCCS(=O)(=O)NC[C@](C)(O)CN(C)C 84746777 QQWNTFLWXJDIJS-JTQLQIEISA-N 252.380 0.019 0 40 CCAB COc1ccccc1C(=O)N1CCOC[C@H]1C(=O)O 88375343 BTVLVHHMUIEHIS-JTQLQIEISA-N 265.265 0.621 0 40 CCAB COc1cccc(CNC[C@@H](C)O)c1OCC(=O)O 62716956 BAZRPXHJQVFPDI-SECBINFHSA-N 269.297 0.629 0 40 CCAB COc1cccc(CN[C@@H](C)C(=O)O)c1OCC(=O)O 62716961 ZORWWORRLJVJTP-QMMMGPOBSA-N 283.280 0.721 0 40 CCAB O=C(O)CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 32128844 GKJTWLTXOZXEEV-LBPRGKRZSA-N 283.349 0.760 0 40 CCAB O=S(=O)(c1cccnc1)N1CC[C@H](c2cc[nH]n2)C1 72386076 QTGZEIGVWZJRQK-JTQLQIEISA-N 278.337 0.983 0 40 CCAB CCN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1 34926318 UGBXREDCGDEDJZ-VHSXEESVSA-N 254.330 0.507 0 40 CCAB Cc1cc(N2CCOCC2)nc(CN2CCOCC2)n1 72242874 ARVFDQKDMLSWRT-UHFFFAOYSA-N 278.356 0.454 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@@H](c2cnccn2)C1 72385598 ATHMGDLGIFZLNK-CYBMUJFWSA-N 290.367 0.515 0 40 CCAB C[C@H](N)C(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)C1 79412637 LSCKWUPFKRUCGO-WCQYABFASA-N 291.351 0.861 0 40 CCAB Cc1nn(C)c(C)c1CN(C)C[C@@]1(O)CCCN(C)C1 41123515 ZGUJQPMPGGYHJG-OAHLLOKOSA-N 280.416 0.925 0 40 CCAB O=C(Cn1cccn1)N1CC[C@@H](Oc2cnccn2)C1 225794417 BYCOYUBFYAOWKN-LLVKDONJSA-N 273.296 0.353 0 40 CCAB CC(C)N1CCC[C@H](N(C)C2(CO)CCOCC2)C1=O 192812488 HUSQCGHBLNSRSC-ZDUSSCGKSA-N 284.400 0.859 0 40 CCAB NS(=O)(=O)CC1CCN(c2ncccc2F)CC1 84486549 FCLBLZLDNNRIMQ-UHFFFAOYSA-N 273.333 0.726 0 40 CCAB Cc1cc(O)nc([C@H](C)N2CCCN(C)C(=O)C2)n1 192808276 CPSZRWIHKIZQFM-JTQLQIEISA-N 264.329 0.716 0 40 CCAB O=C(CCCCCNc1ncccn1)Nc1nnn[nH]1 95479491 JKUSDKQZVJACQV-UHFFFAOYSA-N 276.304 0.601 0 40 CCAB CCCN1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1 514290173 UAKKBZOHFIMDDR-ZJUUUORDSA-N 283.353 0.215 0 40 CCAB biogenic,in-vitro CC(=O)N1CC[C@]2(COCc3cnc(N(C)C)nc32)C1 96244024 ULNKEUFYIQJRGA-CQSZACIVSA-N 276.340 0.563 0 40 CCAB CN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O 96046729 YEKZIQWPEVTUEZ-UHFFFAOYSA-N 272.370 0.423 0 40 CCAB COc1ccc(C(=O)NCCCF)cc1-n1cnnn1 97238018 ANZFETRVNYWCTC-UHFFFAOYSA-N 279.275 0.760 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(c1cc(C)nc3ncnn13)C2 247829243 KQHORRDLAPRJGT-LLVKDONJSA-N 289.339 0.817 0 40 CCAB Cc1ncncc1C(=O)N1CCC2(CC1)OCCC[C@H]2O 257343068 ZRIQZLOFWCSDPN-CYBMUJFWSA-N 291.351 0.931 0 40 CCAB Nc1nc2c(cc1C(=O)NCc1ccccn1)CNCC2 257265954 MAZWAGFYGOVXGU-UHFFFAOYSA-N 283.335 0.635 0 40 CCAB O=C(Cn1cccnc1=O)N1CCC[C@H](c2cnccn2)C1 257271549 MYTKNWBMBHPFBB-LBPRGKRZSA-N 299.334 0.440 0 40 CCAB CN(C(=O)Cn1cccn1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257279900 OIPYOVUHAQILPF-UMVBOHGHSA-N 292.383 0.329 0 40 CCAB COc1cccc(CS(=O)(=O)CCOCCO)c1 58010122 XLPPHZZKWNGJLY-UHFFFAOYSA-N 274.338 0.619 0 40 CCAB Cc1nnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)s1 77487347 NDNBETYSEXJVPL-LLVKDONJSA-N 296.396 0.922 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)C(=O)[C@H]23)cc1 100018215 LEMKRLXDXXQHNC-DUBDDPSESA-N 275.260 0.739 0 40 CCAB CC[C@@H](C(N)=O)N1CC(=O)N(C(C)C)C(C)(C)C1 75925080 QMUWWLIBXRTSNA-JTQLQIEISA-N 255.362 0.582 0 40 CCAB Cc1noc(C)c1CCC(=O)N1CCOC[C@@H]1C(=O)O 88375773 JEVADIFCFNEPTB-LLVKDONJSA-N 282.296 0.536 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(C[C@@H]3CCOC3)C2)C1=O 89869834 PSSLGFGXHQNZHY-FZMZJTMJSA-N 281.356 0.428 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)C1(c2ccccc2)CC1 212749911 SANYIDZCFPJGMP-CHWSQXEVSA-N 260.337 0.821 0 40 CCAB COc1cccc(S(=O)(=O)NC[C@]2(O)CCOC2)c1 234995663 NEHQAYTTZBEOPI-GFCCVEGCSA-N 287.337 0.125 0 40 CCAB NC(=O)C[C@@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O 5944235 SHJAOZHIZSYKKL-MRVPVSSYSA-N 285.687 0.790 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1nccs1 13792832 LKOMBJUSXCGWAG-MRVPVSSYSA-N 289.382 0.896 0 40 CCAB COc1cccc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1889099240 ZRILMEGUGBIVEC-GFCCVEGCSA-N 291.351 0.918 0 40 CCAB CC(=O)N[C@@H](C(=O)c1ccccc1)N1CCOCC1 27023832 XCVDPJHIHJXEAW-CQSZACIVSA-N 262.309 0.664 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](Oc2cc(C)nc(C)n2)C1 606440794 CWZGZSQYVGKXKX-GFCCVEGCSA-N 292.339 0.209 0 40 CCAB Cc1cc(N2CCC(NC(=O)c3ccnn3C)CC2)n[nH]1 225752032 HQVILPFEDJBGTA-UHFFFAOYSA-N 288.355 0.850 0 40 CCAB COc1ccc([C@H]2C=C(C(=O)O)Nc3ncnn32)cc1O 101446796 KMFMTNRRUITDLN-SECBINFHSA-N 288.263 0.976 0 40 CCAB C[C@H]1COCCN1C(=O)[C@@H]1CCCN(c2cnccn2)C1 46254351 ZEAIHQCNVTXXHP-QWHCGFSZSA-N 290.367 0.940 0 40 CCAB COCC(=O)Nc1ccc(NS(C)(=O)=O)cc1 32893831 XFOMLEKJMOFJIT-UHFFFAOYSA-N 258.299 0.643 0 40 CCAB CN1CCN(NS(=O)(=O)c2ccc(Cl)s2)CC1 4185544 GLJYINKBCJAIRN-UHFFFAOYSA-N 295.817 0.842 0 40 CCAB Cc1nn(CC(=O)Nn2cnnc2)cc1Br 2777948 XGYPQIHAOVNEIT-UHFFFAOYSA-N 285.105 0.316 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCN1CCCC1 4552638 MMFNJSOCHQDBHI-MPZDIEGVSA-N 260.337 0.889 0 40 CCAB C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)O 6425619 BLCWHIJOIFCPLC-ZETCQYMHSA-N 260.249 0.940 0 40 CCAB CCN(CC)c1ccc2nnc(CCC(=O)O)n2n1 6769702 MHPLGRKJKFMKGP-UHFFFAOYSA-N 263.301 0.988 0 40 CCAB Cc1nc(NS(C)(=O)=O)sc1C(=O)NC1CC1 12322103 ORNNLPYGSCGZJB-UHFFFAOYSA-N 275.355 0.715 0 40 CCAB COCC(=O)NC[C@@H]1CC(=O)N(c2ccccc2)C1 8924454 HESSETMAOGLQEP-NSHDSACASA-N 262.309 0.802 0 40 CCAB O=C(NCc1cn[nH]n1)C1=NO[C@H](c2ccccc2)C1 97011227 GAKIENXHCZAFSI-LBPRGKRZSA-N 271.280 0.939 0 40 CCAB Nc1cccc(CC(=O)NCCN2CCOCC2)c1 20185887 FFEZVCMUGBRCDK-UHFFFAOYSA-N 263.341 0.260 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1ccco1 24690264 OMCYCTCVWFJHCI-SNVBAGLBSA-N 286.353 0.824 0 40 CCAB COc1cccc(-n2nc(C(C)=O)c(=O)[nH]c2=O)c1 1382819 ROVHUUUAHUWHID-UHFFFAOYSA-N 261.237 0.132 0 40 CCAB Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1CC(=O)O 20156466 AGQSFVOGVCUDBP-UHFFFAOYSA-N 274.276 0.520 0 40 CCAB C[C@H]1CCCCN1CCNC(=O)[C@H]1CCS(=O)(=O)C1 106563270 KGBWEYUBPHJJKM-RYUDHWBXSA-N 288.413 0.412 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)C[C@H](C)O1 106508775 IJQYCCXFEPZRJP-HUVAQWKNSA-N 292.401 0.450 0 40 CCAB CN(C[C@@H]1CCCN1c1cccnn1)[C@H]1CCOC1=O 106867829 RVORIALHOBTNHJ-RYUDHWBXSA-N 276.340 0.693 0 40 CCAB O=C(O)c1cn(CCO)cc2c(=O)n(-c3ccccc3)nc1-2 101714734 BJPAJFPHVSXCEK-UHFFFAOYSA-N 299.286 0.829 0 40 CCAB O=C([C@H]1CSCN1)N1CCC[C@@H](N2CCCC2)C1 37824200 CIICEYLCUVWXAP-VXGBXAGGSA-N 269.414 0.736 0 40 CCAB Cc1cc(NC(=O)CN2CCC(n3cncn3)CC2)on1 58249343 PWIUCLRKKAFVPH-UHFFFAOYSA-N 290.327 0.850 0 40 CCAB CCn1c(O)nnc1S(=O)(=O)C[C@H]1CCCCO1 177529465 YYRHICSZCSETJZ-MRVPVSSYSA-N 275.330 0.346 0 40 CCAB Cn1ncc2c(NCCCN3CCCC3=O)ncnc21 12800789 SKLURLXOTQIBRS-UHFFFAOYSA-N 274.328 0.788 0 40 CCAB CCCC(=O)NCc1ccc(S(N)(=O)=O)cc1 3442946 VGSKUTIGUZSVSB-UHFFFAOYSA-N 256.327 0.750 0 40 CCAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(N)=O 3590683 SIAPDFRCKGMUFM-UHFFFAOYSA-N 270.310 0.965 0 40 CCAB CC(C)c1nc2n(n1)C[C@@H](N[C@@H]1CCOC1=O)CC2 69901041 KVFHBWLOBJGGQR-VHSXEESVSA-N 264.329 0.621 0 40 CCAB Cn1c(=O)n(C)c2cc(CNCCCC(=O)O)ccc21 62717975 VBNHJAKTRGZORI-UHFFFAOYSA-N 277.324 0.831 0 40 CCAB C[C@H](NC(=O)Nc1cnn(CC(N)=O)c1)c1ccncc1 65517623 PJEFDIQCPHZOHC-VIFPVBQESA-N 288.311 0.646 0 40 CCAB COc1ccnc(N2CCN(c3cnccn3)CC2)n1 14159943 IWCOFSNUPGBBEI-UHFFFAOYSA-N 272.312 0.602 0 40 CCAB COC(=O)c1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1 409378573 QDVCETAFWMBFCV-SNVBAGLBSA-N 272.264 0.649 0 40 CCAB C[C@H]1CN(CCNc2ncnc3c2cnn3C)C[C@H](C)O1 26148382 XVNKLQAKLQIADP-QWRGUYRKSA-N 290.371 0.884 0 40 CCAB O=C1CSc2nnc(Cn3nnc4ccccc43)n2N1 9359265 JTHSQTDUEQLFTH-UHFFFAOYSA-N 287.308 0.247 0 40 CCAB CCOC(=O)C1=C(CSc2ncccn2)NC(=O)NC1 8499855 RJSBHTPJUVKYGA-UHFFFAOYSA-N 294.336 0.699 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)CN1CCCNC1=O)C2 72279140 XDNXNSQIYJZAMK-LLVKDONJSA-N 291.355 0.038 0 40 CCAB CN1CCO[C@@H](CNCC(=O)N(C)Cc2cccs2)C1 72267971 ZUBBEQCQHVGKMK-LBPRGKRZSA-N 297.424 0.627 0 40 CCAB NS(=O)(=O)c1ccc(OCC(F)(F)F)nc1 95218236 MOMIXSWGFPHDJJ-UHFFFAOYSA-N 256.205 0.670 0 40 CCAB in-vitro Cc1nn(C)c(N(C)C)c1CNC[C@H]1CCCN1C 65624163 BZWSKORSAJDBOC-GFCCVEGCSA-N 265.405 0.978 0 40 CCAB C[C@@H]1CN(C(=O)Cc2nc3ncccn3n2)C[C@@H]1N(C)C 84714296 BAJZCBVSFUHNGM-MNOVXSKESA-N 288.355 0.075 0 40 CCAB Cn1ncnc1NC(=O)N[C@H]1c2ccccc2C[C@H]1O 95977101 NIEAZZDHTKKNAE-MNOVXSKESA-N 273.296 0.595 0 40 CCAB Cc1ccc(C(=O)NC[C@@H]2CCCOC2)c(=O)[nH]1 75120752 SKOSJVNSQYCKEI-JTQLQIEISA-N 250.298 0.840 0 40 CCAB CC(=O)Nc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1 20051307 NMIRGKHSWFGUNN-XFFZJAGNSA-N 258.281 0.773 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)C2CCCC2)CCO1 72379275 QLVUAIOOGGUQLD-ZDUSSCGKSA-N 254.330 0.540 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(Cc2nccn2C)C1 72368042 PZRTXAPCVQXNOG-ZDUSSCGKSA-N 250.346 0.768 0 40 CCAB Nc1n[nH]c2nc(C3CCN(C(=O)CO)CC3)ccc12 72374104 IPGJPNABHWWSTH-UHFFFAOYSA-N 275.312 0.238 0 40 CCAB COC(=O)c1cc(N)c2nnc([C@H]3CCCO3)n2c1 40449372 NPKFDJICIJIRQK-SECBINFHSA-N 262.269 0.950 0 40 CCAB CC(C)CNC(=O)c1cc(N2CCOCC2)on1 224070496 ONACMCAQRFPXBX-UHFFFAOYSA-N 253.302 0.897 0 40 CCAB CN(C(=O)CN(C)S(=O)(=O)N(C)C)c1ccccc1 225960399 OJWLIRQTHSSSOJ-UHFFFAOYSA-N 285.369 0.388 0 40 CCAB O=S1(=O)N[C@@H]2CN(C3CCC3)C[C@@H]2Oc2ccccc21 514290385 ZTZBCPDCAIQSOV-YPMHNXCESA-N 294.376 0.963 0 40 CCAB biogenic,in-vitro C[C@]1(c2nc(Cn3cncn3)no2)C[C@H]2CC[C@H]1O2 329696180 XVBLTXFZQJVLBG-LNLATYFQSA-N 261.285 0.918 0 40 CCAB COc1ncnc2c1CCN(C(=O)c1cnccn1)CC2 96058743 MGVJQMODPHWKGO-UHFFFAOYSA-N 285.307 0.516 0 40 CCAB COCC(=O)N1CCn2c(Cn3cncn3)cnc2[C@@H]1C 96062119 RFOQPLBEGSLISW-JTQLQIEISA-N 290.327 0.073 0 40 CCAB O=C(c1ccnnc1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 96110671 FPKYSNMYTOLPGW-STQMWFEESA-N 296.334 0.475 0 40 CCAB Cn1nc(Cn2cccn2)c2c1CN([C@@H]1CCOC1)C2 96259119 ULYCOSNBFQBNDS-LLVKDONJSA-N 273.340 0.769 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)CCc2ccnn2C)[C@H]1O 257228996 FWDQBUUXQVQQME-UMVBOHGHSA-N 295.383 0.740 0 40 CCAB CN(C)[C@@H]1CN(C(=O)Cn2cnc3ccccc32)C[C@H]1O 257212672 CELBTZYPYXEILJ-ZIAGYGMSSA-N 288.351 0.170 0 40 CCAB OC[C@]12CCC[C@H]1CN(c1ncnc3n[nH]cc13)C2 624668917 QTXNUBSATMERKU-TVQRCGJNSA-N 259.313 0.952 0 40 CCAB Cc1ccnc(OC[C@@H]2CCS(=O)(=O)C23CN(C)C3)n1 253480503 XHHCCLWJRBJRKY-NSHDSACASA-N 297.380 0.283 0 40 CCAB O[C@@H]1CCCOC12CCN(Cc1cnccn1)CC2 257206080 BBTCJOVEQYAFCQ-CYBMUJFWSA-N 263.341 0.983 0 40 CCAB NC(=O)CN1C[C@@H](c2ccccc2)[C@@]2(CCCC(=O)N2)C1 257236562 HCSPBBTUFNGRJZ-XJKSGUPXSA-N 287.363 0.610 0 40 CCAB Cc1ncnc2c1CCN(C(=O)c1ncn(C)n1)CC2 585110528 FQUXGDWVBGJBGM-UHFFFAOYSA-N 272.312 0.155 0 40 CCAB CNC(=O)NC(=O)CN1CCC(c2cn[nH]c2)CC1 97203206 KKWSFLHELJLECO-UHFFFAOYSA-N 265.317 0.045 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@H](n2ccnn2)C1 206923783 NGUMCKDWWRQWKR-QMMMGPOBSA-N 264.314 0.525 0 40 CCAB N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(-c2cccc(F)c2)nn1 1549162827 WOZJFMZJLMCFAV-YNEHKIRRSA-N 278.287 0.171 0 40 CCAB CCC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O 4762535 OCWFPYVSNSNSFH-VXGBXAGGSA-N 264.325 0.926 0 40 CCAB COC(=O)/C=C(/I)C(=O)OC 17107790 GQHRPPYYGGNCEQ-ONEGZZNKSA-N 270.022 0.651 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(CC(=O)Nc2ccccn2)C1 19746688 GAVHOCVMMQUVOV-HNNXBMFYSA-N 290.367 0.868 0 40 CCAB CS(=O)(=O)Nc1ccc2nc(NN)sc2c1 226314411 SWHTVVIXWYTXNP-UHFFFAOYSA-N 258.328 0.953 0 40 CCAB C[C@@H]1CN(C(=O)C2=NN(C)C(=O)CC2)C[C@@H](C)O1 40474047 MDOUYMZZFJMQNK-RKDXNWHRSA-N 253.302 0.230 0 40 CCAB CC[C@@H](C)N(CC(=O)O)CC(=O)N1C[C@H](C)O[C@H](C)C1 37598774 PGZSVQMUGVQFBB-UTUOFQBUSA-N 286.372 0.807 0 40 CCAB CCCN1CCc2c(C(N)=O)c(N)n(N)c(=S)c2C1 4480691 NCOKTSKEGQLJOD-UHFFFAOYSA-N 281.385 0.381 0 40 CCAB CONC(=O)c1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1 30041157 OVAKIKNAYDJDGX-NXEZZACHSA-N 265.313 0.986 0 40 CCAB CC(=O)N[C@H](C)C(=O)NCCOc1ccc(F)cc1 30132170 ZRJAVWUHTIGUJE-SECBINFHSA-N 268.288 0.845 0 40 CCAB O=C(NC[C@H]1CCCO1)c1cnc2ccccn2c1=O 40488797 PNLIIGLXVZDDCF-SNVBAGLBSA-N 273.292 0.603 0 40 CCAB CCc1noc(CN(C)CC(=O)Nc2cc(C)on2)n1 40489648 MPNCTBYQWQYQHP-UHFFFAOYSA-N 279.300 0.999 0 40 CCAB CC(C)CN1CCO[C@@H](CNC(=O)CN(C)CC2CC2)C1 52127968 TYQFMDXYXYIHOU-HNNXBMFYSA-N 297.443 0.801 0 40 CCAB O=c1[nH]c(=S)c2c(n1N1CCOCC1)CCC2 33572 ICPWWMXXXGZXQW-UHFFFAOYSA-N 253.327 0.363 0 40 CCAB COc1c2c(c(CN)c3c1OCO3)CCN(C)C2 11919738 NUQRDSKNHTXKJF-UHFFFAOYSA-N 250.298 0.871 0 40 CCAB biogenic COCCOCC(=O)N1CCO[C@H]2CCCC[C@@H]21 46486997 BHLKQYSUFCZYCA-RYUDHWBXSA-N 257.330 0.819 0 40 CCAB CN(C)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 102252475 QZRZUEGFIFWEBP-AOOOYVTPSA-N 252.314 0.640 0 40 CCAB CN1CC(Br)(Br)C(=O)N(C)C1=O 1642648 RDMZPNFPXFFOLZ-UHFFFAOYSA-N 299.950 0.996 0 40 CCAB CCCn1nnnc1CN1CCC(C(=O)NC)CC1 12334188 XLMDLMYVWJGCIO-UHFFFAOYSA-N 266.349 0.041 0 40 CCAB O=C(NC[C@H](O)COc1ccccc1)c1cccc[n+]1[O-] 52800460 CBORSIGFBCIEQE-LBPRGKRZSA-N 288.303 0.490 0 40 CCAB COc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1 533424 DBXOVTUVEZVYTC-UHFFFAOYSA-N 292.324 0.346 0 40 CCAB CN1c2cnc(N)nc2[C@@H]2SC=C[C@H]2S1(=O)=O 101300168 XDTHBKHGGQHODK-HTRCEHHLSA-N 270.339 0.509 0 40 CCAB CN(Cc1ccc(F)cc1)CN1C(=O)C(=O)N(C)C1=O 23623742 VLBJGKRZZRAQFX-UHFFFAOYSA-N 279.271 0.636 0 40 CCAB CNC(=O)CN1CCC(Nc2cc(Cl)nc(N)n2)CC1 25579894 GLTMDJQFMSRGOK-UHFFFAOYSA-N 298.778 0.335 0 40 CCAB CCOCCCNC(=O)[C@H]1CC(=O)N(C2CC2)C1 44009122 UMIHDMGVERFTSQ-JTQLQIEISA-N 254.330 0.540 0 40 CCAB c1cc2nnnn2nc1N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 108094954 NCIMBRLLCYGYJO-AVGNSLFASA-N 299.382 0.830 0 40 CCAB CC(=O)NCCNC(=O)c1ccc([S@@](C)=O)cc1 57464275 ZBHPWPUAROTHPA-SFHVURJKSA-N 268.338 0.290 0 40 CCAB C[C@H](OC[C@@H]1CCCO1)C(=O)N(C)[C@@H](C)C[S@](C)=O 108392176 ZJJJHWGVPVFZBH-BCVWFYPKSA-N 291.413 0.796 0 40 CCAB Nc1nc(N)c2nc(Cc3ccc4c(c3)OCO4)[nH]c2n1 35940956 BSTSINXUGFGPQG-UHFFFAOYSA-N 284.279 0.837 0 40 CCAB Cc1cc(CN(C)C(=O)NC[C@@H](C)N2CCOCC2)no1 44969247 RCONYXORLHLNQF-LLVKDONJSA-N 296.371 0.845 0 40 CCAB COc1c(CN[C@@H]2CCS(=O)(=O)C2)c(C)nn1C 58381175 NSQBQHHPUCAKPT-SECBINFHSA-N 273.358 0.014 0 40 CCAB COC(=O)c1ccc(CNc2ccc3nnnn3n2)cc1 12891847 NZJVRDWZAKRPPC-UHFFFAOYSA-N 284.279 0.918 0 40 CCAB CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)NC(N)=O)n1 11443438 LXIHLEGTLVEZMQ-LURJTMIESA-N 284.341 0.398 0 40 CCAB CCOCCN1CCN([C@@H](C)C(=O)NC(C)C)CC1 69631580 WXKNQXJJBLDSOL-ZDUSSCGKSA-N 271.405 0.554 0 40 CCAB COc1cccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 4071106 JAWPTPACGBCICF-JTQLQIEISA-N 299.348 0.377 0 40 CCAB COC[C@@H](C)S(=O)(=O)NCC(=O)NC1CCCCC1 69700990 PTEXDOCTXUSPLQ-SNVBAGLBSA-N 292.401 0.390 0 40 CCAB COC(=O)CNC(=O)CCn1cnc2ccccc21 5427227 JLXRNMUGPIFPCA-UHFFFAOYSA-N 261.281 0.716 0 40 CCAB CC1CCC(NC(=O)[C@@H](C)N2CCN(CCO)CC2)CC1 42287375 OORAVTGFKNAXFH-SHARSMKWSA-N 297.443 0.680 0 40 CCAB Cc1cnn(CC(=O)N2CCC[C@H]2CN2CCOCC2)c1 80943406 TZPYFWJTEGJCOW-AWEZNQCLSA-N 292.383 0.515 0 40 CCAB O=S(=O)(C[C@@H]1CCCCO1)N1CCN2CCC[C@@H]2C1 72277720 OCBUOGQLULCQLH-OLZOCXBDSA-N 288.413 0.665 0 40 CCAB Cc1cnn(C[C@@H]2CN(Cc3nccn3C)CCO2)c1 69451573 YRFOKZLVFVALOZ-ZDUSSCGKSA-N 275.356 0.826 0 40 CCAB Cc1n[nH]cc1CNCCCCN1CCN(C)CC1 97159408 KNOJDWKPYODXLF-UHFFFAOYSA-N 265.405 0.835 0 40 CCAB CNC(=O)NC(=O)CSc1nnc(CN2CCCC2)o1 19897547 ODLMGYSMBDDHIK-UHFFFAOYSA-N 299.356 0.213 0 40 CCAB CC(=O)N1CCN(c2ccc(F)cc2)C[C@H]1C(=O)O 72343582 CKWFNYKZAABJGK-LBPRGKRZSA-N 266.272 0.947 0 40 CCAB Cc1ncsc1C(=O)N1CCOC[C@@H]1C(=O)O 88374138 FMGOIGVEZLLBOO-SSDOTTSWSA-N 256.283 0.377 0 40 CCAB COCCN1CCC(CNC(=O)[C@@H](C)n2cccn2)CC1 89478584 ZFINIEMPHUNXHG-CYBMUJFWSA-N 294.399 0.919 0 40 CCAB C[C@@H](N[C@H](C)c1cnn(C)c1)C(=O)N1CCOCC1 89588503 RPMPTRVJYCJWGF-GHMZBOCLSA-N 266.345 0.318 0 40 CCAB Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1C(=O)O 31775812 SJHZJXGWFJFXBZ-NSHDSACASA-N 272.326 0.732 0 40 CCAB CN(C)C(=O)N1CC2(CCNCC2)[C@]2(CCN(C)C2=O)C1 306129455 IDTNUTOGYTVFLS-OAHLLOKOSA-N 294.399 0.202 0 40 CCAB NC(=O)NC(=O)Nc1ccccc1NC(=O)NC(N)=O 5898617 OEUJGGSGGFUBSY-UHFFFAOYSA-N 280.244 0.087 0 40 CCAB Cc1cncn(CC(=O)NCc2cccs2)c1=O 70644095 JHYXNJZSNKABKX-UHFFFAOYSA-N 263.322 0.930 0 40 CCAB Cc1ccc(N[C@H](C(N)=O)[C@H]2C(=O)NC(=O)N[C@H]2C)cc1 35047132 FEBUAVCDVFWLDD-LSJOCFKGSA-N 290.323 0.105 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 218248366 VKAOSVPKJPLVCJ-NEPJUHHUSA-N 268.382 0.409 0 40 CCAB O=C(Cn1ncccc1=O)NCCOc1ccc(F)cc1 38547195 LPJGGOXUXLWYQN-UHFFFAOYSA-N 291.282 0.578 0 40 CCAB CCCCNc1ncc(CN[C@H](C(=O)O)[C@H](C)O)cn1 218767373 DJIJAFKMVXJROD-ONGXEEELSA-N 282.344 0.612 0 40 CCAB COC(=O)[C@@H](NCc1sc(C)nc1C)[C@H](C)O 191959507 OWURPPNULOKNTP-XVKPBYJWSA-N 258.343 0.772 0 40 CCAB COc1ccc(C(=O)N(C)C)cc1S(N)(=O)=O 83757073 YEBZWAIYRQBGNX-UHFFFAOYSA-N 258.299 0.044 0 40 CCAB COC(=O)[C@@H](NCc1sc(C)nc1C)[C@@H](C)O 191959497 OWURPPNULOKNTP-XCBNKYQSSA-N 258.343 0.772 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NN2 88242160 NMMISVGLPIEMJB-UHFFFAOYSA-N 255.318 0.781 0 40 CCAB O=C(NCCc1cncnc1)[C@@H]1COc2ccccc2O1 225588220 IPSYCBDXAUNSIK-AWEZNQCLSA-N 285.303 0.975 0 40 CCAB C[C@@H]1SCCN(C(=O)[C@@H]2CCNC(=O)C2)[C@@H]1C 89920010 FGNFAFGVXYHAQM-KXUCPTDWSA-N 256.371 0.865 0 40 CCAB COCC(=O)N1C[C@@H]2CN(Cc3cccnc3)C[C@H]2C1 96053772 HGDKFRNXHJNHQC-KBPBESRZSA-N 275.352 0.618 0 40 CCAB O=c1[nH]c2c(c(=O)[nH]1)CN(Cc1ccccc1F)CC2 96531477 NSNZXVGKLNTEFD-UHFFFAOYSA-N 275.283 0.761 0 40 CCAB COCCN1CCN(Cc2cccc3cn[nH]c23)CC1=O 97235529 IYNJCPBRWDMIHC-UHFFFAOYSA-N 288.351 0.854 0 40 CCAB C[C@@H]1C[C@@H]1c1ccc(CN2CCN(S(N)(=O)=O)CC2)o1 96489578 UELNWDTVJMXFFZ-PWSUYJOCSA-N 299.396 0.724 0 40 CCAB CN(C)C(=O)N1CCC2(CC1)CN(CC1CC1)C(=O)CO2 96062171 ZIHSIRWIYDYPFA-UHFFFAOYSA-N 295.383 0.771 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2cc(CC(C)C)no2)C[C@H]1O 257231796 GIGOSNHPVVCLEZ-VXGBXAGGSA-N 295.339 0.195 0 40 CCAB Cc1cc(O)nc([C@@H]2CN(Cc3c[nH]cn3)CCO2)n1 257269953 MSCYRGYUQDYPLR-NSHDSACASA-N 275.312 0.787 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H]2CCC(=O)NC2=O)cc1 89756444 AZRVTASFPKYKNM-JTQLQIEISA-N 282.321 0.079 0 40 CCAB O=C(O)Cn1cc(NC(=O)c2ccnc(C3CC3)n2)cn1 647744780 JYUPKFRIVMTTKL-UHFFFAOYSA-N 287.279 0.887 0 40 CCAB Cc1cc(-c2nccn2C)nc([C@@H]2CCN(CCO)C2)n1 585178881 XSPFXDJKWOIWIL-GFCCVEGCSA-N 287.367 0.967 0 40 CCAB CN(C)C/C=C/C(=O)N(C)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 585289659 LPKXBQHWBZUNAI-UBTNOTLOSA-N 295.427 0.550 0 40 CCAB COCCNC(=O)NCCn1cc(-c2ccncc2)cn1 585148411 FNDYGHHBHXGYLG-UHFFFAOYSA-N 289.339 0.891 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)NCc1ccc(F)cc1)C1CC1 62021773 XAQRCSOVFFKKIC-OAHLLOKOSA-N 294.326 0.719 0 40 CCAB COC[C@](C)(O)CNC(=O)C(=O)N[C@H](C)c1ccccc1 70636850 DFDNILIVMRLSGF-IAQYHMDHSA-N 294.351 0.377 0 40 CCAB Cc1cc(NC(=O)N(C)[C@H]2CCN(C)C2=O)no1 75143691 WGOGEPIEOSZIPM-QMMMGPOBSA-N 252.274 0.677 0 40 CCAB C[C@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)NC1CCC1 96413099 LJSTYVDURHBEFB-DTWKUNHWSA-N 260.359 0.756 0 40 CCAB O=C(c1ccc2c(c1)OCO2)N1CC(Cn2cncn2)C1 952965341 ZHIGFLPMNPOSHB-UHFFFAOYSA-N 286.291 0.779 0 40 CCAB CN1C(=O)c2cccc(NC(=O)c3ccn(C)n3)c2C1=O 13667852 HCCWUYVKGJSOLY-UHFFFAOYSA-N 284.275 0.898 0 40 CCAB O=P(O)(O)C(Cc1ccccn1)P(=O)(O)O 1999562 NGMZSXZBZNXBGX-UHFFFAOYSA-N 267.114 0.306 0 40 CCAB in-man O=c1[nH]c(=O)n([C@H]2CCCCO2)cc1Br 1638367 YKSYKEJFDYVOEW-SSDOTTSWSA-N 275.102 0.998 0 40 CCAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCCN1CCOCC1 2767628 NYXMSLOCFJQISG-VXGBXAGGSA-N 284.356 0.326 0 40 CCAB NC(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O 3239690 GCDAAHJGEVACOC-SECBINFHSA-N 284.699 0.789 0 40 CCAB in-vitro COc1ccc2c(CC(=O)N[C@@H](C)C(N)=O)coc2c1 18234775 DJKYBXVXTUINPD-QMMMGPOBSA-N 276.292 0.974 0 40 CCAB CCCn1c(N)c(N(CC)CCOC)c(=O)[nH]c1=O 24908583 FYWVXBVIDPEGLB-UHFFFAOYSA-N 270.333 0.002 0 40 CCAB CCOC(=O)C(=O)Nc1cccc(-n2cnnn2)c1 36357127 OCTGEMVHRHOMGR-UHFFFAOYSA-N 261.241 0.164 0 40 CCAB O=C1O[C@H]2C[C@H]1N(C(=O)c1cc3ccccc3oc1=O)C2 101453120 KBJUQXMJBJEHCZ-GXSJLCMTSA-N 285.255 0.933 0 40 CCAB COc1ncccc1CNC(=O)[C@@H]1CCS(=O)(=O)C1 45076299 ZDLIMEAUAMVGAO-SNVBAGLBSA-N 284.337 0.141 0 40 CCAB Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCNC(=O)C1 40480643 FKVXYEKZQPCJSL-ONEGZZNKSA-N 282.731 0.354 0 40 CCAB CC[C@@](C)(CNC(=O)[C@H](C)n1cncn1)N1CCOCC1 40515310 OEGAGDAYNNXLIR-JSGCOSHPSA-N 295.387 0.456 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H]2CCNC2)cc1F 52093378 DOCNNVFBVAKHSN-QMMMGPOBSA-N 274.317 0.475 0 40 CCAB O=C(Cc1csc(N2CCCC2=O)n1)N1CCOCC1 32743660 WZRJVPAWTVMPCT-UHFFFAOYSA-N 295.364 0.671 0 40 CCAB NC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1O 2654245 USLRFYKLLRYHDI-UHFFFAOYSA-N 272.644 0.397 0 40 CCAB CCc1cc(NC[C@@](C)(O)CN2CCOCC2)ncn1 76064019 JKIDVCBLKUGFJM-CQSZACIVSA-N 280.372 0.534 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccc(F)c(F)c1 78998444 CIXCNWUGOGGIPB-JGVFFNPUSA-N 294.261 0.796 0 40 CCAB CCONC(=O)c1ccc(CS(C)(=O)=O)cc1 32848303 ABICJNPIFRMGBS-UHFFFAOYSA-N 257.311 0.913 0 40 CCAB CC(C)OCCS(=O)(=O)NCc1nccs1 97011745 CFRLSRHCPNHPNO-UHFFFAOYSA-N 264.372 0.988 0 40 CCAB COc1ccccc1[C@H](O)CNC(=O)c1ccc(=O)[nH]c1 41452485 FAXFQHZEWDJACJ-GFCCVEGCSA-N 288.303 0.847 0 40 CCAB N/C(=C/C(=O)NCc1ccco1)C(=O)NCc1ccco1 12322882 IAQAPFODTMTNBE-KPKJPENVSA-N 289.291 0.648 0 40 CCAB C[C@@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)C[C@@H](C)O1 22920470 NRFVDYJZBZHRRA-GHMZBOCLSA-N 287.323 0.912 0 40 CCAB CC(C)S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1F 37657626 LMDFTHXPUZRWEG-UHFFFAOYSA-N 296.345 0.623 0 40 CCAB in-vitro Cc1n[nH]c(=O)nc1NCc1ccc(C(=O)O)cc1 1280928 GSAQXKQTEJQDIS-UHFFFAOYSA-N 260.253 0.784 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCCc2c[nH]c3ccccc23)C1 57159932 UFAAYWBOLAACQX-UONOGXRCSA-N 294.376 0.458 0 40 CCAB CC(=O)NCCNC(=O)N(C)Cc1ccc2c(c1)OCO2 44891253 ZJTRENGTEJIFKO-UHFFFAOYSA-N 293.323 0.693 0 40 CCAB CCN1CCN(CCNC(=O)c2cc(C)nn2C)CC1 58853602 IQSDLBWBGKRHLB-UHFFFAOYSA-N 279.388 0.096 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1CN2CCOC[C@]2(C)[C@H]1O 306224756 DVLKMULDDOOKFR-GBIKHYSHSA-N 272.345 0.345 0 40 CCAB CC(C)[C@@H](C(=O)N1CCN(C[C@H](C)O)CC1)N1CCCC1 69876105 VFPXNEVFYQHSEG-GJZGRUSLSA-N 297.443 0.632 0 40 CCAB Cc1cnn(CCNCC(=O)Nc2cc(C)nn2C)c1 72253109 ZTRMYXSXJWSCFN-UHFFFAOYSA-N 276.344 0.462 0 40 CCAB CCc1cc(=O)[nH]c(N2CCN(C(C)=O)CC2)n1 5009596 RNJKWSAARLHVLR-UHFFFAOYSA-N 250.302 0.001 0 40 CCAB CN1CCCN(C(=O)NCCNc2cnccn2)CC1 65449835 WSYOOMVSOIQIBG-UHFFFAOYSA-N 278.360 0.236 0 40 CCAB COc1ccc(S(=O)(=O)NCCOCC(=O)O)cc1 93228409 AQURKGNCYXCEGV-UHFFFAOYSA-N 289.309 0.075 0 40 CCAB O=C(CCN1C(=O)CCC1=O)NCc1ccc(F)cc1 8136702 FDZPHKNROMJTQD-UHFFFAOYSA-N 278.283 0.981 0 40 CCAB NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)O)c1 82163102 ZRANYBQAFZQAAW-UHFFFAOYSA-N 253.638 0.825 0 40 CCAB in-vitro O=C1CN(C(=O)c2ccccn2)[C@H]2CCCC[C@@H]2N1 89878910 PUCHBCHQOZGSBV-JQWIXIFHSA-N 259.309 0.965 0 40 CCAB Cn1nccc1C(=O)N1CCN(Cc2cscn2)CC1 75572934 YXKPNUCZTFNXTP-UHFFFAOYSA-N 291.380 0.835 0 40 CCAB O=C1CCN(CC(=O)c2ccccc2F)CCN1 62101412 WWSKUKMIPLGADI-UHFFFAOYSA-N 250.273 0.830 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)C1(CN)CN 218350820 XJEZLLKCMOVLHY-OLZOCXBDSA-N 282.409 0.799 0 40 CCAB COc1ccccc1N1C(=O)[C@@H](OC)[C@H]1C(=O)O 218276016 ARCXONOBVCWEKL-UWVGGRQHSA-N 251.238 0.510 0 40 CCAB Cc1cc(C(=O)N2CCN(C)CC2)c2c(C)nn(C)c2n1 32610809 AJILMHXTTKZHLY-UHFFFAOYSA-N 287.367 0.973 0 40 CCAB CC(C)N(C)CC(=O)N[C@@H](C(N)=O)c1ccc(F)cc1 137108197 BLFLRZLVVBWYMX-CYBMUJFWSA-N 281.331 0.809 0 40 CCAB Cc1ccc(F)cc1NC(=O)C(=O)NCCCO 42646099 CXRJZFKLIIIDDT-UHFFFAOYSA-N 254.261 0.571 0 40 CCAB O=C1CCC(=O)N1CNc1ccc2c(c1)OCCO2 226795502 ZMTGCVSHYLLNEJ-UHFFFAOYSA-N 262.265 0.976 0 40 CCAB Cc1noc(-c2cnc(C)nc2N2CCNCC2)n1 96517313 JODRELNNYBGJKH-UHFFFAOYSA-N 260.301 0.553 0 40 CCAB CCN(CC)C[C@@H]1OC[C@@H](NC(=O)c2ccccc2)[C@H]1O 514289635 XNYUIUJETTYXAN-QLFBSQMISA-N 292.379 0.887 0 40 CCAB biogenic,in-vitro COC[C@H]1CN(C(=O)N(C)C)Cc2nnn(C)c21 96060648 FGNBNRKLGRTARR-MRVPVSSYSA-N 253.306 0.042 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(N)COC 242687841 UXERZTVVPOBAJZ-BFHYXJOUSA-N 299.392 0.940 0 40 CCAB O=C(COCC[C@@H]1CCOC2(CNC2)C1)N1CCCC1 247751819 WRWAPDVWYXGUDK-CYBMUJFWSA-N 282.384 0.784 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@@H](C)Cn1ccnc1)C(C)C 42510860 GIZHGWMJLCIIMM-JQWIXIFHSA-N 266.345 0.549 0 40 CCAB O=C(c1cc[nH]n1)N1CC[C@H](O)[C@]2(CCCO2)C1 257337976 YVGQNSWILIJNCJ-JQWIXIFHSA-N 251.286 0.166 0 40 CCAB O=C(O)C[C@@H]1C(=O)NC(=O)c2ccc(Br)n21 575410850 NLGSDZOZTUFVIJ-RXMQYKEDSA-N 287.069 0.536 0 40 CCAB CCOC[C@@H]1CN(C)C2(C1)CN(C(=O)c1cnn(C)c1)C2 585093777 FLZLXCLPFDZXIA-LBPRGKRZSA-N 292.383 0.603 0 40 CCAB COc1cccc(CS(=O)(=O)CC(=O)NC2CC2)c1 46140306 HHTRVZOWFMCIAS-UHFFFAOYSA-N 283.349 0.889 0 40 CCAB CS(=O)(=O)c1ccc(C2(O)CCNCC2)cc1 79033113 HQLHLHBFYKVFRC-UHFFFAOYSA-N 255.339 0.661 0 40 CCAB in-vitro Cn1cc(C(=O)NC[C@@](C)(O)C(=O)O)c2ccccc21 90275817 FBIPSPVXGVFFOT-CQSZACIVSA-N 276.292 0.744 0 40 CCAB COc1ccccc1S(=O)(=O)NC[C@@]1(O)CCOC1 229633770 BFAXIQHBBFVXSY-LBPRGKRZSA-N 287.337 0.125 0 40 CCAB CN(C(=O)CCCC(=O)O)[C@@H]1CC[S@@](=N)(=O)C1 725351801 QNHSTDWTEAKGEX-CQLKUDPESA-N 262.331 0.519 0 40 CCAB CCOC(=O)CC(=O)N(C)[C@H]1CC[S@](=N)(=O)C1 725349043 APBCSHSCQUWONH-QPFGOUBPSA-N 262.331 0.217 0 40 CCAB O=C(N1CCOCC1)N1CC[C@H](Oc2ccccn2)C1 238882515 PMXXPWCJYQPALS-LBPRGKRZSA-N 277.324 0.987 0 40 CCAB C[C@@]1(C(=O)NC2Cc3ccccc3C2)CNCCO1 257291877 QJAHFASWHZUGPA-HNNXBMFYSA-N 260.337 0.649 0 40 CCAB CCN1C(=O)C[C@H]2[C@@H]1CCN2S(=O)(=O)C1CC1 2055756367 JLQDGDGLKHSBMB-UWVGGRQHSA-N 258.343 0.174 0 40 CCAB CS(=O)(=O)N1CC[C@]12CCCN(C(=O)c1cc[nH]n1)C2 2055750723 STXGRBSIVKLISB-LBPRGKRZSA-N 298.368 0.050 0 40 CCAB COc1ccccc1CNC(=O)[C@H](C)S(C)(=O)=O 40105227 LRZKFENPFKUUPI-VIFPVBQESA-N 271.338 0.745 0 40 CCAB Cc1nc2ccccc2n1CCc1nc(N)nc(N)n1 89098 CTUJBBGSCFFJSA-UHFFFAOYSA-N 269.312 0.937 0 40 CCAB COc1cc(F)ccc1-c1ccc(=O)n(CC(N)=O)n1 40287242 ZFYDRFOQWYVCFC-UHFFFAOYSA-N 277.255 0.543 0 40 CCAB COc1ccc(CCN/C=C2/CC(=O)NC2=O)cc1OC 100309630 KLZWWCNLRRWIIW-LUAWRHEFSA-N 290.319 0.766 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC=CCC1 31649767 JIIFFQXUIXSNBG-MNOVXSKESA-N 280.324 0.233 0 40 CCAB COCCNC(=O)C1=NN(Cc2ccccc2)C(=O)CC1 40540087 CALKHKXFDSNHOI-UHFFFAOYSA-N 289.335 0.928 0 40 CCAB Cc1ccc(OCC(=O)NCc2nncn2C)cc1 40512100 GHPXPGPIJCWWGE-UHFFFAOYSA-N 260.297 0.819 0 40 CCAB NC(=O)COc1ccc([C@@H]2CC(=O)Nc3n[nH]cc32)cc1 20738453 JIOLJQXYHUALLS-JTQLQIEISA-N 286.291 0.748 0 40 CCAB CCC[C@H](C)C1(C[C@@H](C)O)C(=O)NC(=O)NC1=O 1565292 LEAROGYCWPDCOS-JGVFFNPUSA-N 256.302 0.546 0 40 CCAB O=C(CSc1nnnn1C1CC1)N[C@H]1CCSC1=O 78879633 JRIITSSHWHGJDH-ZETCQYMHSA-N 299.381 0.248 0 40 CCAB CN(CCCNC(=O)[C@H]1CC=CCC1)S(C)(=O)=O 32915155 WVUHPYYRRAPLBW-NSHDSACASA-N 274.386 0.740 0 40 CCAB O=C(NCC(=O)N1CCC2(CC1)OCCO2)C1CCCC1 32914466 BHDSSRAFVBFJEZ-UHFFFAOYSA-N 296.367 0.658 0 40 CCAB CNC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1C 6003999 IGIYHNVUYOTOKL-UHFFFAOYSA-N 285.321 0.301 0 40 CCAB CCOc1ccccc1NC(=O)C(=O)N[C@@H](CC)CO 7073707 RHWQYRATINUFMM-JTQLQIEISA-N 280.324 0.911 0 40 CCAB Cc1nc2c(N3C[C@@H](C)O[C@H](C)C3)nc(N)nc2n1C 57279241 NAKZIXAPKNANHB-HTQZYQBOSA-N 276.344 0.868 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1C[C@@H](C)C[C@@H](C)C1 44893465 NQYGRFOCUIDLKH-AOOOYVTPSA-N 293.367 0.809 0 40 CCAB Cc1nc(CC(=O)N2CC[C@H](C(=O)O)C2)cs1 62118109 FBDDAVVZDKMHGE-QMMMGPOBSA-N 254.311 0.927 0 40 CCAB O=C(Cn1nnc2ccccc21)NCCCn1ccnc1 28224700 PKUYGIRSVZRALU-UHFFFAOYSA-N 284.323 0.834 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](N)C1 36297032 KZWFAMPPMQCFFA-JTQLQIEISA-N 272.374 0.149 0 40 CCAB Cc1nn(C)cc1C(=O)N1CCC[C@H](C(=O)O)C1 82242909 WZTQZUGROYBBMQ-VIFPVBQESA-N 251.286 0.665 0 40 CCAB C[C@H](NC(=O)c1cnc(C(F)(F)F)nc1)C(=O)O 82245035 IZMBYAWVBLBYJQ-BYPYZUCNSA-N 263.175 0.698 0 40 CCAB Cc1ccc2nc(CN(CC(N)=O)C(C)C)cc(=O)n2c1 8532737 NQTCOAHPPIBJTR-UHFFFAOYSA-N 288.351 0.699 0 40 CCAB CCOc1nnc(CN[C@H]2CCc3ncnn3C2)s1 69742753 MICLUAQQDAIYFF-QMMMGPOBSA-N 280.357 0.633 0 40 CCAB Cc1cccc2nc(CSc3nnnn3C)cc(=O)n12 6879126 KLTVLPITEJJFAY-UHFFFAOYSA-N 288.336 0.819 0 40 CCAB CCOc1cc(CNC(=O)[C@@H]2CN(C)CCO2)ccn1 72301498 JJAZIZNEFAHCRK-LBPRGKRZSA-N 279.340 0.427 0 40 CCAB CC[C@@](C)(O)CNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 72304455 XVIJWJPMSJDUDN-XHDPSFHLSA-N 294.351 0.905 0 40 CCAB CCONC(=O)c1ccc(C[C@H]2CC(=O)NC2=O)cc1 95400365 MOKXWDRPWWYAMA-NSHDSACASA-N 276.292 0.573 0 40 CCAB COC(=O)CCN1CCN(c2nccc(C)n2)[C@@H](C)C1 89265887 KMVSZIYIWNRAQT-LBPRGKRZSA-N 278.356 0.859 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1Cc1ccncc1 72367936 XDBWWFUBYYMHCP-AWEZNQCLSA-N 276.384 0.722 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)C(=O)O 218087399 OLBFCRMJUGVDBM-LOWVWBTDSA-N 299.348 0.378 0 40 CCAB Cc1noc(CCCNC(=O)[C@H]2CCc3[nH]cnc3C2)n1 225513005 WJNWENXZMAQOEY-JTQLQIEISA-N 289.339 0.955 0 40 CCAB COCCN1CC[C@]12CCN(C(=O)[C@@H]1CCCO1)C2 96228659 NSJDGIAJYYFJSQ-JSGCOSHPSA-N 268.357 0.489 0 40 CCAB O=C(NC[C@H]1OC[C@@H]2CCNC[C@H]12)c1ccncc1 96056289 CQGAROZHHWGXIQ-RWMBFGLXSA-N 261.325 0.436 0 40 CCAB O=S(=O)(c1ccccn1)N1CCCC[C@@H]1CO 91355832 KKIOGIKWXMLADV-SNVBAGLBSA-N 256.327 0.617 0 40 CCAB CCc1cc(N2CCC[C@@H](C(=O)O)C2)n2ncnc2n1 96515966 LHSIEEQIHFMZGB-SECBINFHSA-N 275.312 0.988 0 40 CCAB CCO[C@H]1CN(S(=O)(=O)C2CC2)[C@@H]2CCCO[C@H]12 96057444 DWKIZFSXJJJOPK-WOPDTQHZSA-N 275.370 0.747 0 40 CCAB CN1CCNC(=O)C12CCN(C(=O)c1ccccc1)CC2 96230413 CMUTWSGWWXNNLC-UHFFFAOYSA-N 287.363 0.723 0 40 CCAB CCN(c1ccncc1)S(=O)(=O)c1cnnn1C 330120398 BAHQGHWFNPEYLF-UHFFFAOYSA-N 267.314 0.425 0 40 CCAB CC[C@@H]1CN(Cc2ccccc2)CCN1S(N)(=O)=O 96428643 XWYCCCQRMVRGJG-CYBMUJFWSA-N 283.397 0.786 0 40 CCAB CN1Cc2ccnn2C[C@@H](CNC(=O)c2cscn2)C1 248103276 FHKMMJUPYUJYBI-JTQLQIEISA-N 291.380 0.831 0 40 CCAB Cn1nccc1CN1CC[C@H](O)[C@]2(CCCO2)C1 257324276 WNYNTHINMVWRAM-STQMWFEESA-N 251.330 0.536 0 40 CCAB CN(C)[C@H](CNC(=O)C1CNC1)c1ccc(F)cc1 257238839 HMSVJCRIVTUMRV-CYBMUJFWSA-N 265.332 0.764 0 40 CCAB CCc1cc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)no1 257337456 YSVGJKLQIRQSSB-FBIMIBRVSA-N 254.286 0.241 0 40 CCAB CCn1cc(C(=O)N2CCOC[C@H]2c2ccn[nH]2)cn1 257238716 HMFRKYKDFLBGRL-LBPRGKRZSA-N 275.312 0.840 0 40 CCAB O=C1Nc2ccccc2N[C@H]2CS(=O)(=O)C[C@@H]2N1 575422912 XSMUIOUQZWLQOF-UWVGGRQHSA-N 267.310 0.399 0 40 CCAB COC[C@H]1c2c(cnn2C)CCN1C(=O)C1CC(O)C1 585110965 IKRODOAQIUFIJE-MCIGGMRASA-N 279.340 0.263 0 40 CCAB Cc1nnc(CN2CCN(Cc3nccn3C)CC2)n1C 69632851 CRMWMWHIJPOQTP-UHFFFAOYSA-N 289.387 0.175 0 40 CCAB Cc1ccccc1C(=O)NC(=S)Nc1nnn(C)n1 558145 GONGURKUZRWNLU-UHFFFAOYSA-N 276.325 0.645 0 40 CCAB Cc1nc2n(n1)CCN(C(=O)c1cn(C)nc1C)C2 105964825 IGBHSWDOTISVCN-UHFFFAOYSA-N 260.301 0.284 0 40 CCAB CNC(=O)N[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC 5124838 LSNXEDYXKIMDLH-SKDRFNHKSA-N 276.296 0.038 0 40 CCAB O=C(Nc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1 5895607 SMYSBARSMGYVJE-VIFPVBQESA-N 270.310 0.701 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(C3CCCCC3)[C@@H]2C1 5224026 MYLHZKWKSNUCKI-NXEZZACHSA-N 274.411 0.675 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1 19496171 GKHUOBDFRYDDAG-CMPLNLGQSA-N 286.397 0.883 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1n[nH]c2ccccc12 10432400 TYPLJEWDRWRHLN-MRVPVSSYSA-N 260.297 0.817 0 40 CCAB COc1ccc2nnc(CNC(=O)c3cnc(C)cn3)n2n1 238870351 MTDKYMAGPWSYJC-UHFFFAOYSA-N 299.294 0.161 0 40 CCAB CSCC[C@H](O)CNC(=O)C(=O)NCc1ccccc1 1775967573 WYUNFRMIEIAXLF-LBPRGKRZSA-N 296.392 0.533 0 40 CCAB Cc1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)cn1 36703707 IXJVWHZWZVKHAF-UHFFFAOYSA-N 287.275 0.919 0 40 CCAB CN(CCO)C(=O)CN1CCN(c2ccccc2)C1=O 49377980 HBWUXSKOJPEJLJ-UHFFFAOYSA-N 277.324 0.379 0 40 CCAB COc1cc(C)ccc1OCC(=O)NCc1nncn1C 40087118 JRQUQOVEKRLOGA-UHFFFAOYSA-N 290.323 0.827 0 40 CCAB CCOC(=O)NCCC(=O)NCCc1ccccn1 40513500 ZRPOMOLBUVVURQ-UHFFFAOYSA-N 265.313 0.877 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCCCC1 211103 VLOQFVLEESKUHQ-RYUDHWBXSA-N 276.336 0.950 0 40 CCAB NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 11957057 ATWOUKNVSMENRG-UHFFFAOYSA-N 277.324 0.018 0 40 CCAB Cc1ncsc1C(=O)NCCNC(=O)C1CC1 46754491 VTIYGBMOJGSLKT-UHFFFAOYSA-N 253.327 0.708 0 40 CCAB COc1ccc(Cl)cc1-n1c(N)cc(=O)[nH]c1=O 1452746 KASVYOVIRTWIED-UHFFFAOYSA-N 267.672 0.770 0 40 CCAB O=C1O[C@@]2(O)c3ccccc3C(=O)N2N2CCC[C@H]12 1707683 NMDDAIMQDGFEGR-MFKMUULPSA-N 260.249 0.181 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CC(=O)O)ccc12 2504631 AAGPGZSFBVEQMU-JTQLQIEISA-N 290.275 0.842 0 40 CCAB CC(=O)[C@H]1[C@H](c2cnn(C)c2C)n2ncnc2N[C@]1(C)O 2800767 OGIHHVZSXQBOLL-GMXVVIOVSA-N 290.327 0.249 0 40 CCAB CCCC[C@@](O)([C@@H](NC=O)C(=O)OC)C(F)(F)F 3194833 SCBLWFHVCZXNOX-IONNQARKSA-N 271.235 0.758 0 40 CCAB Cn1c(O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 18137307 JDBVWLOKFKTLQF-UHFFFAOYSA-N 286.291 0.188 0 40 CCAB COCC(=O)NC[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 8981479 KTYNPFZRRKPRFX-JTQLQIEISA-N 280.299 0.941 0 40 CCAB Cc1nc(NC(=O)CN2CCNC(=O)C2)sc1C 23995893 WALRMTSIRKNOEX-UHFFFAOYSA-N 268.342 0.130 0 40 CCAB CC1(C)O[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H](N)[C@H]2O1 57678751 SHQAHGPRANRAGI-KBDSZGMXSA-N 259.302 0.342 0 40 CCAB in-vitro CC[C@H](CO)NC(=O)C(=O)NCCc1ccc(OC)cc1 170341257 VNININOGXPOKOP-GFCCVEGCSA-N 294.351 0.241 0 40 CCAB CC(C)CN[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3343203 NZTCDSPCLHGMBG-SNVBAGLBSA-N 299.396 0.907 0 40 CCAB CCOCC(=O)N1CCN(C(=O)c2ccco2)CC1 10076203 PAIIBJXYEMTLOZ-UHFFFAOYSA-N 266.297 0.601 0 40 CCAB O=C(CN1CCSC1=O)N[C@H]1CCN2CCCC[C@@H]12 44941839 SMCHGFZGKWDNBT-QWRGUYRKSA-N 283.397 0.898 0 40 CCAB COC(=O)[C@@H]1ON2CCCC[C@@H]2[C@@]1(O)C(F)(F)F 12950736 PQDZZAOOAKREIL-FJXKBIBVSA-N 269.219 0.621 0 40 CCAB Cc1noc2ncc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc12 65367812 WIHZONUSEANWNR-VIFPVBQESA-N 295.320 0.448 0 40 CCAB CCc1nnc2n1CCN(C(=O)[C@H](C)OCC1CC1)C2 69534870 LQSYKJMYIYMZAJ-JTQLQIEISA-N 278.356 0.998 0 40 CCAB CNC(=O)NC(=O)CCN1CCC[C@@H]1c1ccc[nH]1 69739058 PKFCBOVYYCIRIP-LLVKDONJSA-N 264.329 0.997 0 40 CCAB O=C(O)[C@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1 61966104 GNQQWOIGRVCVCR-JTQLQIEISA-N 273.296 0.963 0 40 CCAB CCCn1nnnc1Cn1nnc(-c2ccc(F)cc2)n1 7337237 SPECEJYSKTVFJT-UHFFFAOYSA-N 288.290 0.924 0 40 CCAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)O[C@@H](C)C(N)=O 7460414 HOGWBFMTNCXWFR-WPRPVWTQSA-N 298.364 0.920 0 40 CCAB C[C@H](C[S@@](C)=O)N(C)C(=O)NC[C@@H]1CCCO1 97164770 JOOBMISYARYUPY-KEYDSSBGSA-N 262.375 0.574 0 40 CCAB COCc1cc(NC(=O)N[C@@]2(C)CCOC2)ncn1 93319720 MRBAFYJKKFNNAH-LBPRGKRZSA-N 266.301 0.924 0 40 CCAB C[C@@H]1CN(C[C@H](O)CN2CC(n3cccn3)C2)C[C@@H](C)O1 71877083 GZLZNAIWEVPBMG-NFAWXSAZSA-N 294.399 0.210 0 40 CCAB CCOCc1ccccc1CNC(=O)NCCC(N)=O 71926745 XZGHDGRJPWQYHW-UHFFFAOYSA-N 279.340 0.898 0 40 CCAB Cc1cc(CN2CCN(C(=O)c3cnn(C)c3)CC2)no1 95947031 YFLNGGQZWCYVIH-UHFFFAOYSA-N 289.339 0.675 0 40 CCAB CNC(=O)NCC(=O)N(C)Cc1cc(C(=O)OC)c(C)o1 89536613 CHUTZYAFZBBZFQ-UHFFFAOYSA-N 297.311 0.262 0 40 CCAB CCOc1ccc(CNCCNCCO)cc1OC 22075999 RCCGFXYCCWFPAB-UHFFFAOYSA-N 268.357 0.765 0 40 CCAB Cn1nnc2c1[C@H](COCc1cccnc1)CNC2 306131250 JZEYOIHAQWYWOS-NSHDSACASA-N 259.313 0.614 0 40 CCAB COc1ccc([C@H](O[C@H]2CCCNC2)C(N)=O)cc1OC 217521218 ATFQMWMYWMJVRU-FZMZJTMJSA-N 294.351 0.999 0 40 CCAB C1CC[C@@H]2[C@@H](C1)NCCN2CCCN1CCOCC1 218828892 FRFDEVZEFBXLLQ-HUUCEWRRSA-N 267.417 0.925 0 40 CCAB COC(=O)[C@H](O)[C@@H](O)c1nc2ccccc2s1 72207242 AFGFTAZAWUYXOX-RKDXNWHRSA-N 253.279 0.864 0 40 CCAB CC(=O)N1CCC[C@H]1c1nccnc1CCC(N)=O 72382839 ZKPDLJWPNMCKAR-NSHDSACASA-N 262.313 0.578 0 40 CCAB CC(C)N(C)S(=O)(=O)N1CCN(c2ncccn2)CC1 40539398 YFWAARURCDVAQK-UHFFFAOYSA-N 299.400 0.184 0 40 CCAB COC(=O)CCCNC(=O)CN1C[C@@H](C)OC[C@H]1C 45785228 SCKNHGJSKSWONG-GHMZBOCLSA-N 272.345 0.165 0 40 CCAB CC(C)COC(=S)N[C@@H]1CCS(=O)(=O)C1 40166664 YTGQVJHTPHRMJK-MRVPVSSYSA-N 251.373 0.721 0 40 CCAB NC(=O)c1ccc(C(=O)N2[C@H]3COC[C@H]2C3)s1 329083078 SPKYHJBXFFYIGK-RNFRBKRXSA-N 252.295 0.460 0 40 CCAB C[C@@]1(C(=O)NCCCO)Oc2ccc(Cl)cc2NC1=O 41549967 STOWQWBMBRYNLI-ZDUSSCGKSA-N 298.726 0.928 0 40 CCAB Cc1cc(=O)c(OCC(=O)NCc2cccnc2)c[nH]1 95474791 LRCVPFYAWZCSEJ-UHFFFAOYSA-N 273.292 0.774 0 40 CCAB COC(=O)c1cc2n(n1)CC[C@@H](C(=O)OC)C2=O 98212404 ABXGGNUPXQODOW-ZCFIWIBFSA-N 252.226 0.045 0 40 CCAB COCC(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1ccncc1 96055696 DCTQMKFCDBHTRZ-QWHCGFSZSA-N 289.335 0.430 0 40 CCAB NC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2C1 96063681 SHCMTYUWGKXBRW-PHIMTYICSA-N 295.364 0.318 0 40 CCAB CN(C)C[C@H]1CN(C(=O)Cc2ccccn2)Cc2cncn21 248147027 WCZUSPAGOCPGSJ-HNNXBMFYSA-N 299.378 0.966 0 40 CCAB COC[C@]1(CN)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 242437324 BYZSVOQAKOQSBB-MGPQQGTHSA-N 299.392 0.797 0 40 CCAB CNc1cc(CC2CCN([C@@H]3COC[C@H]3O)CC2)ncn1 257253710 JZZHNZULXVDNJA-ZIAGYGMSSA-N 292.383 0.533 0 40 CCAB Cc1ncoc1C(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257227935 FRPMCLXDBILPSP-GWCFXTLKSA-N 266.297 0.739 0 40 CCAB CC(C)N1CCN(C(=O)c2ccc(F)cc2)C[C@H]1C(N)=O 257327976 XDQGOCBSOOWIQY-ZDUSSCGKSA-N 293.342 0.846 0 40 CCAB CC(=O)N1CCN(CCC(N)=O)[C@@H](c2ccccc2)C1 257219004 DFFRIMHRZVUTFF-CQSZACIVSA-N 275.352 0.767 0 40 CCAB C[C@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@@H]1COCCO1 262917431 KDIVHCFXEXANHI-YPMHNXCESA-N 293.319 0.904 0 40 CCAB CC1(C)COCN1C(=O)c1ccc(-n2cncn2)nn1 96097920 NQLUXRDEWWKINM-UHFFFAOYSA-N 274.284 0.266 0 40 CCAB CCOCCO[C@H](C)C(=O)N[C@@H]1CCCCNC1=O 56296173 IHBPRZAZTWAYOG-GHMZBOCLSA-N 272.345 0.213 0 40 CCAB COC[C@H](NC(=O)c1cccc(F)c1Cl)C(N)=O 89376540 PQGPABFRYNZEBA-QMMMGPOBSA-N 274.679 0.709 0 40 CCAB CC(=O)c1cn(Cc2sc(C)nc2C)c(=O)n(C)c1=O 96466322 GYRXZLLNCHOKAO-UHFFFAOYSA-N 293.348 0.871 0 40 CCAB COc1cccc(OC)c1C(=O)NCCN(C)C 13669137 AEHZZUYUBDWVTQ-UHFFFAOYSA-N 252.314 0.995 0 40 CCAB Cc1ccc(N2C[C@@H](NS(C)(=O)=O)CC2=O)cc1C 5221899 UWPJTNADCKNTTB-NSHDSACASA-N 282.365 0.958 0 40 CCAB c1sc(N2CCOCC2)nc1N1CCOCC1 16383484 SPNHHDGFXDWVIM-UHFFFAOYSA-N 255.343 0.816 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1S(=O)(=O)CC 17023550 UHNHANNQNZRUJU-JXUBOQSCSA-N 282.383 0.154 0 40 CCAB Cc1nc2n(n1)[C@H](C(=O)NCc1ccccc1)CC(=O)N2 17009460 ATUNZGIOQBHYEN-NSHDSACASA-N 285.307 0.786 0 40 CCAB C[C@H](C[C@]12CCCN1C(=O)[C@H]1CCCN1C2=O)OC(N)=O 106939143 LZRMGGWCVAVBJA-RULNRJAQSA-N 295.339 0.226 0 40 CCAB biogenic,in-vitro COCC(=O)Nc1ccc(NC(=O)COC)cc1 27983739 CYAOLKNWTZHMBU-UHFFFAOYSA-N 252.270 0.856 0 40 CCAB CCNC(=O)CNC(=O)c1cc(Br)c[nH]1 35180150 GCLKSHYMRAECSN-UHFFFAOYSA-N 274.118 0.643 0 40 CCAB CN(Cc1ccc(F)c(F)c1)C(=O)[C@@H]1C[C@H](O)CN1 37805981 AFEZPYLVJKXUQJ-CABZTGNLSA-N 270.279 0.646 0 40 CCAB CC(C)C[C@H](C(=O)O)N1CC[C@H](N2CCOCC2)C1 629485410 VFNXRJFMRNPVKJ-QWHCGFSZSA-N 270.373 0.892 0 40 CCAB CC(=O)N1CC[C@H]2C[C@H](C(=O)NCC3CC3)O[C@H]2C1 2055718101 MEVGEFQNWGEWKC-XQQFMLRXSA-N 266.341 0.539 0 40 CCAB O=C(NCc1ccsc1)C(=O)NC[C@@H]1CCCO1 49511691 YCLGEYPBBTVJKU-JTQLQIEISA-N 268.338 0.660 0 40 CCAB COc1nc(CNC(=O)c2ccsc2)nc(N(C)C)n1 575608646 WTMOSESWUZLNHG-UHFFFAOYSA-N 293.352 0.938 0 40 CCAB O=C(CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)N1CCCC1 4537353 OAEWNMZGCXRUSP-LFSVMHDDSA-N 276.336 0.640 0 40 CCAB CS(=O)(=O)NC(=O)CCc1ccc2c(c1)OCO2 40543910 JLNFIKBWORONKM-UHFFFAOYSA-N 271.294 0.424 0 40 CCAB CN(C)CCNc1c(NCc2ccccc2)c(=O)c1=O 101664825 CDVOVPFUPDVJBL-UHFFFAOYSA-N 273.336 0.868 0 40 CCAB NCC(=O)N1CCN(c2cccc(Cl)c2)CC1 11805424 BCTOFIULIAPRBT-UHFFFAOYSA-N 253.733 0.947 0 40 CCAB in-vitro COC(=O)c1c(C(=O)OC)n2ccccc2cc1=O 384094 BHMBHFVLGWIZBF-UHFFFAOYSA-N 261.233 0.873 0 40 CCAB C[C@@H](CNC(=O)c1ccc(O)nn1)N1C[C@@H](C)O[C@H](C)C1 29879831 YRXCJLHLQVRPCK-HBNTYKKESA-N 294.355 0.410 0 40 CCAB Cn1ncc(NCC(C)(C)S(C)(=O)=O)c(Cl)c1=O 79014915 UBMNFPRPOIXXJI-UHFFFAOYSA-N 293.776 0.669 0 40 CCAB COc1ccc(CN2CCc3[nH]c(=O)[nH]c(=O)c3C2)cc1 4315124 UEJZHKQKCQTGIW-UHFFFAOYSA-N 287.319 0.630 0 40 CCAB C[C@H](O)NC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 10372481 BZITXBLFILGXMI-DTWKUNHWSA-N 264.281 0.200 0 40 CCAB CCOC(=O)C1=C(C)O[C@]2(O)C[C@H]1[C@@H]1CO[C@@H]2O1 100741169 MCZHXNNYIMTKRZ-LDDIKCJXSA-N 256.254 0.304 0 40 CCAB COc1c(C)cnc(Cn2cc(CCO)nn2)c1C 52223177 NPCJCLHESCBVTF-UHFFFAOYSA-N 262.313 0.882 0 40 CCAB COc1ccc(OCC(=O)N2CCNC(=O)C2)cc1 23419625 MHDAPUBCFIBGLN-UHFFFAOYSA-N 264.281 0.032 0 40 CCAB O=C(CN1CCCC1=O)Nc1cnn(C[C@H]2CCCO2)c1 56952313 WJZMVZQAPHUPDN-GFCCVEGCSA-N 292.339 0.623 0 40 CCAB COc1ccc(Cl)cc1-n1nnc(C(N)=O)c1N 57352102 GPUDMMUZVVJBKH-UHFFFAOYSA-N 267.676 0.610 0 40 CCAB COC(=O)C[C@@H]1[C@H]2C=CN(C(=O)OC)N(C(=O)OC)[C@@H]21 104122657 QOVODOHXPSUCCU-MRTMQBJTSA-N 284.268 0.743 0 40 CCAB CCCNC(=O)Cn1nnc(-c2ccsc2)n1 58072805 GWFZZEFRSXIWIV-UHFFFAOYSA-N 251.315 0.928 0 40 CCAB CC(C)NC(=O)NC[C@@]1(N2CCOCC2)CCSC1 44945344 RRXLMIWSZNETKO-ZDUSSCGKSA-N 287.429 0.902 0 40 CCAB CS(=O)(=O)N(CC(F)(F)F)C1CCNCC1 36284360 BMDKNRLJRHTFMR-UHFFFAOYSA-N 260.281 0.562 0 40 CCAB in-vitro C[C@@H](Sc1nc(N)nc(N)n1)C(=O)NC1CCCCC1 12745906 CJEKIUOKFYLQKT-SSDOTTSWSA-N 296.400 0.966 0 40 CCAB Cc1cc(C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)n(C)n1 65407786 YFGATHCMPCIYAS-VXGBXAGGSA-N 280.372 0.568 0 40 CCAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1c1c[nH]c(=O)[nH]c1=O 4837245 GESGAXWTKYAZMK-BQBZGAKWSA-N 295.682 0.085 0 40 CCAB COCCNC(=O)CN(C)[C@@H](C)C(=O)NC1CCCCC1 15572313 KQQRKRFNNCXSOV-LBPRGKRZSA-N 299.415 0.518 0 40 CCAB COc1ccc([C@H](NC(=O)c2n[nH]c(=O)[nH]2)C2CC2)cc1 80332336 LOMMEWOBWGBFFG-LLVKDONJSA-N 288.307 0.988 0 40 CCAB O=S(=O)(NCCc1ncn[nH]1)c1ccc(F)cc1 80623837 YCYLXGUNDDOUEJ-UHFFFAOYSA-N 270.289 0.465 0 40 CCAB CC(C)NC(=O)NC(=O)CN1C[C@H](C)O[C@H](C)C1 16332883 HNOHIGPXHKOVKG-AOOOYVTPSA-N 257.334 0.330 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(C)n1C 8244859 IBUANRRFDNEPJT-RXMQYKEDSA-N 257.319 0.060 0 40 CCAB C[C@H]1C[C@@H](N(C)CC2CCN(CCO)CC2)C(=O)O1 70011049 VWJXJJFCEJWEAR-WCQYABFASA-N 270.373 0.327 0 40 CCAB CC/C=C(\C)C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 96310915 CDUSQPNCVWXETA-RUYJGKKWSA-N 274.386 0.883 0 40 CCAB Cc1csc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1 72298835 LHBRCGQUYOYQBX-SNVBAGLBSA-N 292.368 0.844 0 40 CCAB Cc1ccc(Cn2c(=O)[nH]cc(CC(=O)O)c2=O)cc1 20156415 GGCSJWAPVNPZHZ-UHFFFAOYSA-N 274.276 0.520 0 40 CCAB O=C1C[C@H]([C@H]2CCCCN2C(=O)N2CCOCC2)CN1 126928346 YLDXYKYMBKIIDV-NWDGAFQWSA-N 281.356 0.429 0 40 CCAB COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)CN(C)C 97165042 IHCXCJHFBIFEJR-QWRGUYRKSA-N 256.346 0.786 0 40 CCAB C[C@@H](C(N)=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 71924265 GCFZYTRPGGVUET-JTQLQIEISA-N 288.351 0.840 0 40 CCAB Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1C(=O)O 31775815 SJHZJXGWFJFXBZ-LLVKDONJSA-N 272.326 0.732 0 40 CCAB Cc1cnc(S(=O)(=O)[C@@H](C)C(=O)NC(C)(C)C)nc1 95352899 DWKIWJGFEUQESD-VIFPVBQESA-N 285.369 0.862 0 40 CCAB CC[C@@H](C)[C@H](Nc1cc(C)nc2ncnn12)C(N)=O 84721394 PXYGLPIAVUSNFV-XCBNKYQSSA-N 262.317 0.745 0 40 CCAB Cc1nc(/C=C/C(=O)N2CCOC[C@@H]2C(=O)O)cs1 88375107 GMMFODJQPOMDPQ-VMZHVLLKSA-N 282.321 0.777 0 40 CCAB CCc1nn(C)cc1NC(=O)NCC(=O)NCC1CC1 95994370 SXPLHFXJOBGMHT-UHFFFAOYSA-N 279.344 0.630 0 40 CCAB COc1ccc([C@@H](O)CN[C@@H]2CCc3ncnn3C2)cc1 75603483 LIDGRHAEKNDSPB-OCCSQVGLSA-N 288.351 0.925 0 40 CCAB CCOC(=O)/C=C(\N)COCC(OCC)OCC 21992131 CSSOVURBILGQRA-YFHOEESVSA-N 261.318 0.808 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)CN 218024955 JIXGMOXYSCHMHC-SRVKXCTJSA-N 254.355 0.243 0 40 CCAB Cc1c[nH]nc1[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1 72385607 JISNMMUHAUVBMI-SNVBAGLBSA-N 287.323 0.821 0 40 CCAB CC(C)[C@H](NCc1cnc(N(C)C)nc1)C(=O)O 218756371 CDWNPDQHDXKHEU-JTQLQIEISA-N 252.318 0.741 0 40 CCAB Cn1ncc(C(=O)NCCC(=O)O)c1-n1cccc1 37433783 XGCUXEMTFYPIED-UHFFFAOYSA-N 262.269 0.415 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)NCc1ccncc1 670091132 AYFHJQWZMMJHTG-UHFFFAOYSA-N 273.292 0.719 0 40 CCAB Cc1c(C(=O)NC2(C(=O)O)CCCC2)cnn1C 37365867 AIUQXPXEXSRELZ-UHFFFAOYSA-N 251.286 0.856 0 40 CCAB COc1ccccc1OCC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468907 VAROYCQZDRZOCD-IJLUTSLNSA-N 295.335 0.322 0 40 CCAB CS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@H]2C(=O)O)cc1 45173808 PECRYOBNUYLFSF-WDEREUQCSA-N 297.332 0.427 0 40 CCAB COc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 40167054 YBNJLXGZIXAUPW-QWRGUYRKSA-N 282.321 0.390 0 40 CCAB CN1C[C@H]2CN(C(=O)c3cccnc3)CCN2C1=O 85436084 RNCWMVIPNYEEGF-NSHDSACASA-N 260.297 0.273 0 40 CCAB biogenic,in-vitro O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)CN1Cc2ccccc2C1 84582075 SCBQQXJMJUEELE-CABCVRRESA-N 299.374 0.882 0 40 CCAB CCc1noc(-c2cncnc2-n2ccc(C(=O)O)n2)n1 96517423 SORCHEJCFUDOMZ-UHFFFAOYSA-N 286.251 0.973 0 40 CCAB C[C@@H]1NCCn2c(COCC(=O)N(C)C)cnc21 96109727 RMDGYTSHCQNFRP-VIFPVBQESA-N 252.318 0.152 0 40 CCAB Cn1ncc(C(=O)NCCCN2CCOCC2)c1Cl 96181093 BKXGTGQXJSHXFW-UHFFFAOYSA-N 286.763 0.526 0 40 CCAB Cn1nccc1C(=O)NCCn1ccc2ccoc2c1=O 253400639 LMUARKWVJOIUQT-UHFFFAOYSA-N 286.291 0.758 0 40 CCAB CC(C)N1C[C@H](C(=O)NC[C@H]2CCCO2)CC1=O 52411709 RPYPBYQMFROKCY-GHMZBOCLSA-N 254.330 0.539 0 40 CCAB CSC[C@@H]1CCN(CCCNS(C)(=O)=O)C1 72292492 NNTVLQFLJDHCHB-SNVBAGLBSA-N 266.432 0.611 0 40 CCAB CCC(=O)NCc1nccc(N2CCOCC2)n1 96120861 CREPKRWEYFSODO-UHFFFAOYSA-N 250.302 0.339 0 40 CCAB CC(C)[C@H](NC(=O)CNC(=O)Cc1ccccc1)C(=O)O 5633359 WNRRELKBSSUWMK-AWEZNQCLSA-N 292.335 0.571 0 40 CCAB CNC(=O)[C@@]1(C)CN(Cc2cnn(C)c2C)CCO1 19746966 GRVCCDUFXWQULN-CYBMUJFWSA-N 266.345 0.065 0 40 CCAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 169682573 MUHIAPVVBHYELA-KKOKHZNYSA-N 285.255 0.828 0 40 CCAB O=S(=O)(N1CCCC1)N1CC[C@@H](Oc2ccccn2)C1 238954226 XPCZRXDKFLHDNJ-GFCCVEGCSA-N 297.380 0.875 0 40 CCAB COCCN1[C@H]2CC[C@H]1CN(C(=O)c1cc(OC)no1)C2 1029280121 DVVMSKBAHBHOND-QWRGUYRKSA-N 295.339 0.618 0 40 CCAB CCNC(=O)C(=O)NCC1(c2ccccc2)CCOCC1 16974519 XBQWKQKZBHASSI-UHFFFAOYSA-N 290.363 0.987 0 40 CCAB CO[C@H](CCSC)CNC(=O)c1cn(C)nn1 1775967275 YDTYQTJIJKHQSM-MRVPVSSYSA-N 258.347 0.313 0 40 CCAB O=C(NCc1ccccn1)C(=O)NCc1ccccn1 4116527 LEOKXFSXIOEQEE-UHFFFAOYSA-N 270.292 0.409 0 40 CCAB C[C@H](C(=O)NCc1cccnc1N(C)C)S(C)(=O)=O 40540971 HWEMGZZKKFLJHI-SECBINFHSA-N 285.369 0.197 0 40 CCAB Cn1cc(CNc2ccccc2F)c(=O)n(C)c1=O 20090692 JVKADGIXUMZVMJ-UHFFFAOYSA-N 263.272 0.835 0 40 CCAB COC(=O)CCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 40415149 KSZFCFZPDNDWEE-SNVBAGLBSA-N 282.340 0.457 0 40 CCAB O=C1NCCCC[C@H]1NS(=O)(=O)N1CCCCCC1 40527169 INBGDWCSBDMFGK-LLVKDONJSA-N 289.401 0.366 0 40 CCAB COC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)N(C)C)C1 40520900 PBZLDNOGPXBERY-MNOVXSKESA-N 271.361 0.531 0 40 CCAB C[C@H]1CN(S(=O)(=O)Cc2ccon2)C[C@H](C)O1 78050739 RZUKTHAHXXGRIK-IUCAKERBSA-N 260.315 0.614 0 40 CCAB COc1ccccc1C(=O)NCCN1C(=O)CCC1=O 78703232 KTZUNBATKICTOZ-UHFFFAOYSA-N 276.292 0.574 0 40 CCAB CON(C)C(=O)CN1CCCC[C@@H]1C(=O)NC(C)(C)C 78971223 MPDHRUNZWBVCST-LLVKDONJSA-N 285.388 0.775 0 40 CCAB CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O 2390952 NTISAKGPIGTIJJ-IUCAKERBSA-N 262.375 0.682 0 40 CCAB endogenous,in-man CC(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)CO)cc1 6304917 PJLZVOXTRMGCAP-CYBMUJFWSA-N 296.367 0.745 0 40 CCAB COC(=O)CNC(=O)c1ccc(COC(C)=O)cc1 6550222 PWLBQGPHYKJILL-UHFFFAOYSA-N 265.265 0.653 0 40 CCAB C[C@@H]1CN(c2nc(Br)cnc2N)CCN1 6745320 IXVFIGMMPKAQFO-ZCFIWIBFSA-N 272.150 0.619 0 40 CCAB Cc1ccn(CC(=O)N2N=CC[C@]2(O)C(F)(F)F)n1 6789899 OOEAKCQFEGOMRQ-VIFPVBQESA-N 276.218 0.661 0 40 CCAB Cc1ccsc1C(=O)N[C@H]1CCS(=O)(=O)C1 23027924 NZTZOJLCKOXPSK-QMMMGPOBSA-N 259.352 0.973 0 40 CCAB C[C@@H](CNC(=O)c1ccc2c(c1)OCO2)C(=O)O 54309370 RNKPXIIGCYSXKD-ZETCQYMHSA-N 251.238 0.866 0 40 CCAB CC[C@@H]1CN([C@H](C)C(=O)Nc2ncccn2)CCO1 106584541 WKWYYJFJVCYBGD-GHMZBOCLSA-N 264.329 0.914 0 40 CCAB COc1ccc(N2C(=O)C[C@H](NCCCO)C2=O)cc1 1827793 KNINRNFXFDTOFG-LBPRGKRZSA-N 278.308 0.299 0 40 CCAB COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)c1 101358101 UKBDXPSZFQKEHF-FDYHWXHSSA-N 299.282 0.916 0 40 CCAB C1COC2(CCN(Cc3nnnn3C3CC3)CC2)O1 26938857 BVXHVRPDEJKJAR-UHFFFAOYSA-N 265.317 0.347 0 40 CCAB CC[C@](C)(NC(=O)c1cnn2cccnc12)C(=O)OC 58149393 REWXMUSGSAVRBH-ZDUSSCGKSA-N 276.296 0.801 0 40 CCAB CN(CC(=O)O)C(=O)c1cnn(C)c1-n1cccc1 36974978 VERVFTAAFGMFFK-UHFFFAOYSA-N 262.269 0.367 0 40 CCAB in-vitro CNC(=O)NC(=O)COC(=O)c1ccc(Cl)nc1 3511684 RORSRAUHZLKWDD-UHFFFAOYSA-N 271.660 0.347 0 40 CCAB CCN1CCO[C@H](CNc2nccc(OC)n2)C1 69808405 XWBYAFHLOHDDMY-SNVBAGLBSA-N 252.318 0.618 0 40 CCAB Cc1ccc(C(=O)N2CCN(CCC(N)=O)CC2)s1 49336796 BTOCUFNYMNHGFU-UHFFFAOYSA-N 281.381 0.690 0 40 CCAB CC(=O)NCC(=O)N1CCN(c2cccc(C)c2)CC1 9379144 BHBSDQSNJYQOIF-UHFFFAOYSA-N 275.352 0.780 0 40 CCAB Cc1cc(=O)[nH]c(Sc2nc(C)cc(=O)[nH]2)n1 27027631 WZYFAQPAVKHFOL-UHFFFAOYSA-N 250.283 0.621 0 40 CCAB O=C1CN(S(=O)(=O)c2ccccc2Cl)CCN1 5120212 ISASOANNNGVPRQ-UHFFFAOYSA-N 274.729 0.461 0 40 CCAB C[C@H]1CN(CCNC(=O)c2ccnn2C)C[C@@H](C)O1 65403717 IZKJQOAFBHJYMM-PHIMTYICSA-N 266.345 0.259 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCN(C[C@H](C)O)CC2)on1 65493768 VVSKYRCDRQFMTA-RYUDHWBXSA-N 296.371 0.308 0 40 CCAB CN(C)[C@H](CNC(=O)[C@H]1CCC(=O)NC1)c1ccsc1 65588530 UYODMXBSKLTCBI-CMPLNLGQSA-N 295.408 0.993 0 40 CCAB CCOC(=O)CNC(=O)Nn1cnc2ccccc2c1=O 6588692 PZTYWIKXLAWXOC-UHFFFAOYSA-N 290.279 0.213 0 40 CCAB COCCNC(=O)CNC(=O)CCOc1ccccc1 71055366 RKOZMAAXNWPQCS-UHFFFAOYSA-N 280.324 0.334 0 40 CCAB CNC(=O)CNC(=O)Cc1coc2cc(OC)ccc12 8315341 TULPTLZCMYLWKK-UHFFFAOYSA-N 276.292 0.846 0 40 CCAB Cc1ccc(S(=O)(=O)CCCn2ncn(C)c2=O)cc1 91601808 DSWDUTCQYGONIE-UHFFFAOYSA-N 295.364 0.754 0 40 CCAB CC[S@@](=O)CCNC(=O)c1nc2ccccc2c(=O)[nH]1 72285536 YIGBGJSUHIAKDV-FQEVSTJZSA-N 293.348 0.422 0 40 CCAB C[C@H](Sc1nnnn1Cc1ccccc1)C(N)=O 9513313 VNNCUEHZUCSJDG-QMMMGPOBSA-N 263.326 0.687 0 40 CCAB COC(=O)[C@H](O)C1CCN(CC(=O)OC(C)C)CC1 84621848 XJDKQOIEZMVILO-GFCCVEGCSA-N 273.329 0.184 0 40 CCAB CC[C@H](C(=O)NCCN1CCC(OC)CC1)N(C)C 84718730 BGMNUVSLHVNYJG-CYBMUJFWSA-N 271.405 0.554 0 40 CCAB COc1cc(OC)cc(C(=O)N2CCOC[C@@H]2C(=O)O)c1 88373782 CCBUCVJSJWCAMM-GFCCVEGCSA-N 295.291 0.629 0 40 CCAB CNC(=O)[C@H]1CCCN(C(=O)N[C@H](C)c2cnn(C)c2)C1 74475879 HBSXIMHXRCWVOK-MNOVXSKESA-N 293.371 0.649 0 40 CCAB Cc1nc[nH]c1CN(C)C[C@@H](C)N1CCOCC1 65435361 WQHMIBROFLWQQH-LLVKDONJSA-N 252.362 0.871 0 40 CCAB COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C)(O4)[C@@H]3C2=O)nn1 409288924 CUWVRQOIZUEFEY-MYMXGEOPSA-N 287.275 0.318 0 40 CCAB CC[C@@H](C)NC(=O)Cn1cnc2c(C)nn(C)c2c1=O 32648870 VZRZGJSMPSEODB-MRVPVSSYSA-N 277.328 0.353 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(CN)C(=O)O 218024601 ARUFOGVQOWGUHS-GMXVVIOVSA-N 283.349 0.617 0 40 CCAB COc1ccc(CC(=O)N2CCN(C(C)=O)CC2)cc1 33023667 YKJGJWVYEKEKLI-UHFFFAOYSA-N 276.336 0.928 0 40 CCAB Cc1nnc(Sc2ccc(N)cc2C(=O)O)n1N 70462454 USRAEHDONQAYDH-UHFFFAOYSA-N 265.298 0.732 0 40 CCAB CN(CC(=O)NC1CC1)Cc1nc(C2CC2)no1 44000383 QPDNPYDPAYPNTF-UHFFFAOYSA-N 250.302 0.657 0 40 CCAB COC(=O)COC(=O)c1snnc1-c1coc(C)n1 223862045 JUCLUFQLSZGCGK-UHFFFAOYSA-N 283.265 0.831 0 40 CCAB COCC[C@@H]1COCCN1C[C@@H]1CCCS(=O)(=O)C1 329575164 AZTQDTWGIIOEOC-QWHCGFSZSA-N 291.413 0.549 0 40 CCAB O=C(NCC1CC1)C(=O)Nc1cccc(-n2cnnc2)c1 49544961 HDFOFIOHCRIXLW-UHFFFAOYSA-N 285.307 0.732 0 40 CCAB CN(C)C(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1 226687114 GHYQUQWDNAAFGA-UHFFFAOYSA-N 298.364 0.594 0 40 CCAB CCCN1CCC(n2nccc(C(=O)O)c2=O)CC1 95097645 KLCKCKDEXUPEQR-UHFFFAOYSA-N 265.313 0.988 0 40 CCAB CN(C)C(=O)CNC(=O)c1ccc(=O)n(-c2ccccc2)c1 96192087 BEXISLPHDQAJNE-UHFFFAOYSA-N 299.330 0.656 0 40 CCAB CCN1CCN(C(=O)Cc2c(C(=O)O)c(C)cn2C)CC1 96077922 TZJLFFSQBZSUEY-UHFFFAOYSA-N 293.367 0.738 0 40 CCAB O=c1c(N2CCNCC2)nccn1Cc1cccc(F)c1 96530498 WSVBLYFDIFISNI-UHFFFAOYSA-N 288.326 0.840 0 40 CCAB CC(=O)N1CCNC[C@@H]1C(=O)NCCc1ccc(F)cc1 257200321 ACVZSIMKKCYBKW-CQSZACIVSA-N 293.342 0.305 0 40 CCAB O=C(O)c1ccc(=O)n([C@@H](Cc2ncccn2)C(=O)O)c1 257202421 ALSISCTYCXVIRV-VIFPVBQESA-N 289.247 0.205 0 40 CCAB C[C@H](CO)NC(=O)CCC(=O)N1CCOc2ccccc21 95429799 JSDXSMYGDMBZRM-LLVKDONJSA-N 292.335 0.689 0 40 CCAB CCOC(=O)c1cn(C)nc1NC(=O)NCc1ccon1 95466941 OGRMQPCIDHVLAG-UHFFFAOYSA-N 293.283 0.907 0 40 CCAB Cc1n[nH]c([C@H]2CN(CCN3CCCC3=O)CCO2)n1 76048627 JBZSRFIKDVXDLJ-LLVKDONJSA-N 279.344 0.109 0 40 CCAB Cc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2CO)cc1 95445342 RVNODLCPPRSLAJ-VXGBXAGGSA-N 250.298 0.954 0 40 CCAB C[C@H](C[S@@](C)=O)N(C)Cc1nnnn1-c1ccccc1 97109148 XUDXAHCYMQNBLB-GIPWTMENSA-N 293.396 0.861 0 40 CCAB CCOC(=O)[C@@H](CO)NC(=O)c1cnc2ccccc2c1 5830792 ATKWVTJZXZPDIV-CYBMUJFWSA-N 288.303 0.889 0 40 CCAB Cc1nn(C)cc1[C@H](C)NC(=O)c1nn(C)cc1C(=O)O 12358020 JIYHQKPWFCRIDR-ZETCQYMHSA-N 291.311 0.651 0 40 CCAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1 169694054 PKBOQYMJBKCFPT-QCQGSNGOSA-N 285.299 0.800 0 40 CCAB Cn1ccc2c(N3CCC(C(N)=O)CC3)ncnc21 1889078517 MRDULXAWYLKINZ-UHFFFAOYSA-N 259.313 0.670 0 40 CCAB CCN=c1nc(N2CCN(c3cnccn3)CC2)cc[nH]1 1889085926 WMCFXRNSOGCOTD-UHFFFAOYSA-N 285.355 0.447 0 40 CCAB Cc1ccnc2nc(C(=O)N3CCN[C@@H](C)[C@H]3C)nn12 262809807 QTQKAVCFPLLMPR-VHSXEESVSA-N 274.328 0.255 0 40 CCAB CCN1C[C@]2(CCCCN2C(=O)C2CC(O)C2)CC1=O 1565551404 DWSVCXVJDCTKME-QOZQQMKHSA-N 280.368 0.761 0 40 CCAB CN1C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)CC1=O 15081746 UJHOKNCMUGDJCY-QMMMGPOBSA-N 262.265 0.832 0 40 CCAB C[C@](O)(CNC(=O)C(=O)Nc1ccon1)Cc1ccco1 206620285 CMSCLMYTUNGMJS-CYBMUJFWSA-N 293.279 0.316 0 40 CCAB CN1CCN(NC(=O)C(=O)NCCC2=CCCCC2)CC1 38717832 BXSUDJBNBOCGKG-UHFFFAOYSA-N 294.399 0.272 0 40 CCAB CC(=O)OCC(=O)NC[C@H](c1ccco1)n1cccn1 575613736 KMARVEYNQFEVEL-LLVKDONJSA-N 277.280 0.745 0 40 CCAB Cc1cc(=O)n2nc(C(=O)N3CCC(C)CC3)nc2[nH]1 100904853 TZYBYBPAZFJAGW-UHFFFAOYSA-N 275.312 0.598 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)s1 20255026 NHNQJIDUQVKMSV-SVRRBLITSA-N 279.339 0.169 0 40 CCAB COc1ccc(S(=O)(=O)NC2CCNCC2)cc1 20272014 DYHUYAWBMDZWFY-UHFFFAOYSA-N 270.354 0.726 0 40 CCAB O=C1CN(C(=O)c2cc(-c3cccnc3)on2)CCN1 40553361 MBTNTNDABGSHFJ-UHFFFAOYSA-N 272.264 0.309 0 40 CCAB Cc1nc(C(=O)N(C)C[C@H](C)O)ccc1C(=O)O 51843072 BYXZBHDJDPTVMD-ZETCQYMHSA-N 252.270 0.541 0 40 CCAB CCN1C[C@@H](NS(=O)(=O)Cc2ccon2)[C@H](C)C1 76058397 RHZCUVRRSMBDSU-MWLCHTKSSA-N 273.358 0.434 0 40 CCAB CC(C)n1nc2c(cc1=O)CN(CCn1cncn1)CC2 76064963 NXMWVAFSBJECMA-UHFFFAOYSA-N 288.355 0.474 0 40 CCAB C[C@@H](C(=O)NCCS(N)(=O)=O)c1cccc(Cl)c1 76083069 HXIFPBCSYZGVFT-MRVPVSSYSA-N 290.772 0.848 0 40 CCAB CCN1C(NCCO)=NS(=O)(=O)c2ccccc21 1589167 VSHPSFFNUPOGJQ-UHFFFAOYSA-N 269.326 0.153 0 40 CCAB O=C(COC(=O)C1=COCCO1)NC1CCCCC1 3463731 UWWJWQNJCWXMID-UHFFFAOYSA-N 269.297 0.867 0 40 CCAB COc1cccc(C(=O)N[C@@H](C)C(=O)N2CCOCC2)c1 41248129 RQSNHKSTAUGCCB-NSHDSACASA-N 292.335 0.672 0 40 CCAB CN1C(=O)C[C@@H](Nc2ccc3c(c2)OCCO3)C1=O 102615863 XEKLCPMFVVBRHP-SECBINFHSA-N 262.265 0.627 0 40 CCAB CSc1nc(N)c2ncn([C@@H]3C=C[C@H](O)CO3)c2n1 4775798 CFOVCFKYMLEJOM-BQBZGAKWSA-N 279.325 0.576 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2ccoc2C)CC1 69739785 XMMVQSYJJQOYGV-ZDUSSCGKSA-N 296.367 0.743 0 40 CCAB O=C(O)COc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 2788644 ZXOHIHGUNPSEOF-KOLCDFICSA-N 283.305 0.938 0 40 CCAB O=C(Nc1ccncc1)N[C@@H]1CCS(=O)(=O)C1 42871454 XNLQXSILRSWRES-SECBINFHSA-N 255.299 0.390 0 40 CCAB CCOCCCNC(=O)[C@H]1CCCCN1S(C)(=O)=O 55963524 SFQHGYPJENDPMW-LLVKDONJSA-N 292.401 0.343 0 40 CCAB C[C@@H](CO)NC(=O)Nc1cccnc1-n1cccn1 48199067 VCCCNMLNBWUQSJ-VIFPVBQESA-N 261.285 0.770 0 40 CCAB NC(=O)CCN1CCN(C(=O)CC2CCCCC2)CC1 58378006 CMVZMLVRNKUEHU-UHFFFAOYSA-N 281.400 0.976 0 40 CCAB COc1ccc(OC[C@H](O)CN2CCCNCC2)cc1 64875935 XXNPCODZQKWCJY-CYBMUJFWSA-N 280.368 0.730 0 40 CCAB COCCNC(=O)COc1ccc(C(=O)OC)cc1 10794724 CYONHAKJHYDERZ-UHFFFAOYSA-N 267.281 0.615 0 40 CCAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O 3394277 YJBKNNLAVRDQPM-UHFFFAOYSA-N 270.310 0.276 0 40 CCAB CCONC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1 12858577 YLWNBKCGPTWHMA-NSHDSACASA-N 294.286 0.313 0 40 CCAB C[C@H](C(N)=O)N(C)CC(=O)N(C)C1CCCCC1 48573822 AMTBSDKLMNADCA-SNVBAGLBSA-N 255.362 0.583 0 40 CCAB CCOC(=O)[C@@H](CNS(C)(=O)=O)Cc1ccccc1 49392982 BRRFGUQKKGTTCP-GFCCVEGCSA-N 285.365 0.958 0 40 CCAB CN(C)CCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 5278237 YQHHBLNCEXKQCE-UHFFFAOYSA-N 298.368 0.086 0 40 CCAB C[C@H]1C(=O)N(CC(=O)NC(N)=O)C(=O)N1c1ccccc1 14170380 LMPGVYFPQMTGJD-QMMMGPOBSA-N 290.279 0.039 0 40 CCAB Cc1cc(C)n(CC(=O)N2N=CC[C@@]2(O)C(F)(F)F)n1 6527864 CYENBFQIXVYYBV-SNVBAGLBSA-N 290.245 0.969 0 40 CCAB CCOc1ccccc1NC(=O)[C@H](C)N1CCNC(=O)C1 14930454 FRNJIUGPWZVXKE-NSHDSACASA-N 291.351 0.844 0 40 CCAB O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cnc2n1CCCC2 67954972 XLSLXWKXROPUSP-JTQLQIEISA-N 297.380 0.983 0 40 CCAB COc1cccc(CN(C)[C@@H](C)C(=O)NC(N)=O)c1 7679074 KMODTFAUEPJZOS-VIFPVBQESA-N 265.313 0.710 0 40 CCAB Nc1ncnc2c1ncn2CC1(OCP(=O)(O)O)CC1 26728085 KVKDQCZZONJMEE-UHFFFAOYSA-N 299.227 0.093 0 40 CCAB CC(=O)N1CCN(C(=O)CN(C#N)c2ccccc2)CC1 96460827 LSZFOMCSSTYOJW-UHFFFAOYSA-N 286.335 0.665 0 40 CCAB Cn1c2cccc(Cl)c2c2nc(O)n(N)c(=O)c21 408712443 FOUCJEXZOLIPKN-UHFFFAOYSA-N 264.672 0.961 0 40 CCAB CCN1CCN([C@H]2CCN(CC(=O)N(C)C(C)C)C2)CC1 84789313 KWHHRTCRPAPDKX-HNNXBMFYSA-N 296.459 0.565 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CCC(F)(F)F)CCO1 88832656 QANBWTNKJMIXRC-LURJTMIESA-N 255.192 0.641 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1 64572949 PQWHKDGBEATPKY-UHFFFAOYSA-N 288.394 0.775 0 40 CCAB Nc1nccnc1C(=O)NCCN1CCCCCC1=O 43109624 ASUINBZVNIPQQL-UHFFFAOYSA-N 277.328 0.191 0 40 CCAB CCN(CC(N)=O)S(=O)(=O)c1cc(C)ccc1OC 39985463 RCQDCGVQEWGPPQ-UHFFFAOYSA-N 286.353 0.500 0 40 CCAB COCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 31497386 RQPOFMZQEHCVNG-SECBINFHSA-N 271.338 0.914 0 40 CCAB CC(C)n1cc(S(=O)(=O)Nc2cnn(C)c2)cn1 72239180 KXXUGPUMMXJMAU-UHFFFAOYSA-N 269.330 0.998 0 40 CCAB CC(=O)N[C@@H](C(N)=O)c1nnc(-c2ccccc2)o1 32624381 IJOQKXCVMBGWFK-VIFPVBQESA-N 260.253 0.399 0 40 CCAB O[C@]1(Cn2cccn2)CNCCN(Cc2cccnc2)C1 72343687 ZUGSKOSWTUSNMR-OAHLLOKOSA-N 287.367 0.115 0 40 CCAB CCC(=O)N1CCN(CC(=O)N2CCCC[C@H]2C)CC1 44704552 XETIVESDWQEAJK-CYBMUJFWSA-N 281.400 0.942 0 40 CCAB Cn1c(=O)c2cc(Cl)ccc2n(CC(=O)O)c1=O 45949939 INYBQBYXQLNMJK-UHFFFAOYSA-N 268.656 0.438 0 40 CCAB CNC(=O)[C@]1(C)CC(c2cnc(OC)nc2)=NO1 226082619 JHQWWFXQMNRIJH-NSHDSACASA-N 250.258 0.114 0 40 CCAB O=C(Cn1cnnn1)NC[C@@H](c1ccco1)N1CCCC1 61497112 GISATPXGVZPGLA-NSHDSACASA-N 290.327 0.219 0 40 CCAB Cc1noc(C[C@]23COC[C@H]2CN(c2ncccn2)C3)n1 96208035 XUNKMCDASSEOGW-RISCZKNCSA-N 287.323 0.864 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2C(=O)c2csnn2)N1CC1CC1 96081304 YMJJLCVLWCGKEQ-GHMZBOCLSA-N 292.364 0.764 0 40 CCAB C[C@@H](CO)N1CCN(c2cc(NCC3CC3)ncn2)CC1 95442169 KYMQOFBJUJOWNL-LBPRGKRZSA-N 291.399 0.801 0 40 CCAB COC[C@@H]1CN(C(=O)N2CCCC2)Cc2nnn(C)c21 96198514 WEGAAHWJFKZUAQ-JTQLQIEISA-N 279.344 0.577 0 40 CCAB CC(C)(C)OC(=O)[C@@H](N)CCCN1CCNCC1 90623474 QQAGCDJMQSIJIG-NSHDSACASA-N 257.378 0.341 0 40 CCAB Cc1ccc([C@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)cc1 96531683 JAEMLZDAQXIHNF-CHWSQXEVSA-N 286.349 0.600 0 40 CCAB CC(=O)c1ccccc1NC(=O)CN1CC[C@H](N)C1 50243690 KIWGKIYKSWTWRB-NSHDSACASA-N 261.325 0.861 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@H](c2nc(C)c[nH]2)C1 257298273 RKZZHHPMXKEANL-NSHDSACASA-N 264.329 0.560 0 40 CCAB Cn1cnc(C(=O)NCc2ccnc([C@@H]3CCCO3)n2)c1 257295830 RABPGBXQTLRCFS-LBPRGKRZSA-N 287.323 0.992 0 40 CCAB COCC(=O)N(C)C[C@]1(O)CCN(c2ccccn2)C1 257334538 YGJBLOAGPCVGOH-CQSZACIVSA-N 279.340 0.128 0 40 CCAB CNc1nc([C@@H]2CCCN2)nc2c1CCN(C(C)=O)C2 257198053 RJEISTRDJXRCBS-NSHDSACASA-N 275.356 0.847 0 40 CCAB CC(C)n1cc(N)c(C(=O)NCCCN2CCOCC2)n1 685936784 YJNZDMOUHPRZLF-UHFFFAOYSA-N 295.387 0.498 0 40 CCAB C[C@@H]1CCc2nn(CCNC(=O)C3CC3)c(=O)cc2C1 105962672 IOOYOTGZCKFMAD-SNVBAGLBSA-N 275.352 0.894 0 40 CCAB CC1(C)O[C@@H]2[C@H](O[C@@H](CNC(=O)c3ccccc3)[C@H]2O)O1 5063303 KSJJBBYXAUEDAV-KZVDOYCCSA-N 293.319 0.654 0 40 CCAB COC(=O)CN1C(=O)N[C@](C)(c2ccncc2)C1=O 19460095 KWOKEFNZDBPMLM-GFCCVEGCSA-N 263.253 0.022 0 40 CCAB COc1ccc(-n2nnc3c(=O)[nH]cnc32)cc1OC 19723868 HLAURCNHDCTYFI-UHFFFAOYSA-N 273.252 0.521 0 40 CCAB CCN1C(=O)/C(=C/N(C)C)S[C@H]1Nn1cnnc1 6205620 WHTMYUJZGDJECI-NVDWLVSRSA-N 268.346 0.104 0 40 CCAB Cn1nnc2c(=O)n(Cc3ccccc3F)cnc21 13531244 XAMZMFQBFMOBBY-UHFFFAOYSA-N 259.244 0.712 0 40 CCAB CCOc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1 15021532 QOSOPXPBMXWHEV-PWSUYJOCSA-N 279.292 0.745 0 40 CCAB C[C@@H](NC(=O)c1ccccc1OCC(N)=O)[C@H]1CCCO1 27881394 APIVHZTZRKQHQX-ZYHUDNBSSA-N 292.335 0.848 0 40 CCAB Cc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)nc(C)n1 40501227 XLAURNRNZNPFJF-UHFFFAOYSA-N 299.400 0.022 0 40 CCAB O=C(O)CN(C(=O)[C@H]1CCS(=O)(=O)C1)c1ccccc1 37584646 LLHFILOGKLMGEV-JTQLQIEISA-N 297.332 0.539 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN(Cc2cnn(C)c2)C1 72367997 SNDFNARNDJGCCX-GFCCVEGCSA-N 250.346 0.720 0 40 CCAB O=S(=O)(C1CC1)N1CCCN([C@@H]2CCSC2)CC1 1565522466 QZVCOZYKLOFKNQ-LLVKDONJSA-N 290.454 0.992 0 40 CCAB COC[C@H]1CC2(CCN(C(=O)c3cc[nH]n3)CC2)CN1C 1565547542 KCWOEPIPZAXZNG-GFCCVEGCSA-N 292.383 0.983 0 40 CCAB CC[C@@H](C)NC(=O)CS(=O)(=O)Cc1cc(C)no1 40106138 FXGWDNXQOUETIY-MRVPVSSYSA-N 274.342 0.813 0 40 CCAB CCn1c(N)c(C(=O)CN2CCCC[C@@H]2C)c(=O)[nH]c1=O 40463482 PDLOSRKGHPEMAS-VIFPVBQESA-N 294.355 0.196 0 40 CCAB CC(C)COc1ccccc1C(=O)N[C@H](CO)C(=O)O 340741 ANAOXQPNAIEGRU-LLVKDONJSA-N 281.308 0.897 0 40 CCAB COc1nc(OC[C@@H]2CCCN2C)nc2c1CCNC2 1857795069 KCVQZILXVPAAJM-JTQLQIEISA-N 278.356 0.604 0 40 CCAB CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C 352321 KDMCSDOMJQPHMU-UHFFFAOYSA-N 265.317 0.446 0 40 CCAB CS(=O)(=O)Oc1ccccc1OS(C)(=O)=O 1603472 DUTKQZIXCWCJHV-UHFFFAOYSA-N 266.296 0.363 0 40 CCAB COc1cc(C(=O)NC(N)=O)cc(OC)c1OC 1845585 VBHQZILIHDRAAX-UHFFFAOYSA-N 254.242 0.521 0 40 CCAB Cc1nnc(O)c2c1[C@H](c1cccc(O)c1)n1nnnc1N2 10298584 AUTXRTSZZIECSA-NSHDSACASA-N 297.278 0.877 0 40 CCAB CC1(C)[C@@]2(C(=O)N3CCNCC3)CC[C@@]1(C)[C@@H](O)C2 103697627 BHCFREMODYCRNQ-CQDKDKBSSA-N 266.385 0.996 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCCc1ccccc1 100734292 HAUYFFDGFFLJSE-XUXIUFHCSA-N 287.315 1.000 0 40 CCAB CC(C)[C@H](CNC(=O)c1cnccn1)N1CCOCC1 41869083 OAGQTBHYFBBSEN-ZDUSSCGKSA-N 278.356 0.563 0 40 CCAB S=C(NCCN1CCOCC1)N[C@@H]1C[C@H]2CC[C@H]1C2 104749008 PNBCXZXXHCYQSQ-RWMBFGLXSA-N 283.441 0.971 0 40 CCAB COC(=O)c1oc(CN2CCN(CCO)CC2)cc1C 47850351 KAGHRRQTWGIGDJ-UHFFFAOYSA-N 282.340 0.485 0 40 CCAB NC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O 3239689 GCDAAHJGEVACOC-VIFPVBQESA-N 284.699 0.789 0 40 CCAB in-vitro Cc1cc(NC(=O)CCN2CCN(C)C[C@H]2C)no1 107580765 KHYBDPJCUYIYSR-SNVBAGLBSA-N 266.345 0.948 0 40 CCAB N[C@@H](CCC[C@@H](N)C(=O)OCc1ccccc1)C(=O)O 59528827 JVEUTCWLEJSEDI-NWDGAFQWSA-N 280.324 0.639 0 40 CCAB CO[C@H]1COC2(CCN(C(=O)c3ccnnc3)CC2)C1 105447715 WDMKCXZWLRJHER-GFCCVEGCSA-N 277.324 0.887 0 40 CCAB O=C([C@@H]1CCOC1)N1CCC[C@@H](n2cncn2)C1 72272124 DCZJSLIJRHWERS-GHMZBOCLSA-N 250.302 0.478 0 40 CCAB COCCN1C[C@@H](C(=O)NCc2nc(C)cs2)CC1=O 45308817 HCZNJQZAEXBOJC-JTQLQIEISA-N 297.380 0.563 0 40 CCAB CNCC(=O)N1CCN(Cc2cccc(C)c2)CC1 3416055 LTOIZTKCRYNQDM-UHFFFAOYSA-N 261.369 0.859 0 40 CCAB COC(=O)CCN(C)C(=O)CNC(=O)c1ccsc1 65641621 PGLWXHLMXGBMLC-UHFFFAOYSA-N 284.337 0.499 0 40 CCAB CC(C)c1ccc(CNC(=O)C(=O)NC[C@H](C)O)cc1 408708351 XYSQGSPGSQPVKN-NSHDSACASA-N 278.352 0.923 0 40 CCAB O=C(Cc1cccc(F)c1)NCC(=O)Nc1cc[nH]n1 66457122 MSQJWRPCBXTJMO-UHFFFAOYSA-N 276.271 0.846 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N(C)Cc1ccnn1C 28233051 NMJGQNDWVPKQKB-UHFFFAOYSA-N 284.341 0.846 0 40 CCAB Cc1n[nH]c([C@H]2CCCN(C(=O)c3ccnn3C)C2)n1 65287073 GJABCFLZIHTDBO-JTQLQIEISA-N 274.328 0.866 0 40 CCAB O=C(NC1CC1)N(CCO)CCOCC(F)(F)F 70037348 DMEIMPYAPCOJBV-UHFFFAOYSA-N 270.251 0.732 0 40 CCAB O=C(CCn1cncn1)Nc1ccc(-n2ccnc2)nc1 71800770 DVXWTJSZMHFQMI-UHFFFAOYSA-N 283.295 0.888 0 40 CCAB NC(=O)[C@@H]1CC[C@@H](CNC(=O)CCc2ccc(F)cc2)O1 95414179 HKUVHWLIJHZIDK-STQMWFEESA-N 294.326 0.907 0 40 CCAB Cc1ccccc1OCCN(C)C(=O)[C@@H]1COCCN1 88370488 ITGKSOQPUMTEFP-ZDUSSCGKSA-N 278.352 0.821 0 40 CCAB CNc1ncc(CNCCCSc2nnnn2C)cn1 62717472 YZVIFQBMQPNUPW-UHFFFAOYSA-N 294.388 0.314 0 40 CCAB C[C@@H](OCC(F)(F)F)C(=O)NCCNc1cnccn1 43034055 BYWFLMYVRQTHSY-MRVPVSSYSA-N 292.261 0.972 0 40 CCAB CCCN1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1 32850946 JQVFPGWFKYQICT-NSHDSACASA-N 293.419 0.608 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)C1(CN)CN 218011514 NGKLPCXTNQTFRO-WDEREUQCSA-N 254.355 0.101 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)C1(CO)CO 218351161 UOYVWLHGHNNNTM-OLZOCXBDSA-N 284.377 0.867 0 40 CCAB O=C1[C@H](N2C(=O)[C@H]3CCCN3C2=O)CCN1C1CC1 242001130 VDDDVWRHUKVIHH-NXEZZACHSA-N 263.297 0.176 0 40 CCAB CO[C@H]1CN(C(=O)c2ocnc2C)Cc2ccnn2C1 248046829 QPXQNPQSYZBIHQ-NSHDSACASA-N 276.296 0.851 0 40 CCAB CCN(CC)C(=O)CN1CCC2(CC1)OCCC[C@H]2O 257215741 CRLBBTBJOFTBTO-CYBMUJFWSA-N 284.400 0.861 0 40 CCAB CN1C(=O)CCC[C@H]2CN(C(=O)c3cnn(C)c3)CC[C@H]21 257284258 PBYBWOUCGGDLEJ-WCQYABFASA-N 290.367 0.893 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1CCO 257264831 LWDOAAPKFVGSCY-SECBINFHSA-N 273.358 0.333 0 40 CCAB O=C1CO[C@@H]2CCN(Cc3ccc(Cl)cn3)C[C@@H]2N1 257286212 PKSWHRLWHHZJGM-NWDGAFQWSA-N 281.743 0.824 0 40 CCAB CNCC(=O)N1CCC[C@H](c2ccnc(O)n2)C1 257209176 BPHHPYVVRMBLRR-VIFPVBQESA-N 250.302 0.108 0 40 CCAB Cc1c[nH]c([C@H]2CCN(S(=O)(=O)c3cn[nH]c3)C2)n1 257308985 TZAMCJQEBFIXNB-VIFPVBQESA-N 281.341 0.619 0 40 CCAB CNC(=O)C(=O)NC[C@@H](OC)c1ccc(C)s1 96104834 JYRZFYOUGBWJEF-MRVPVSSYSA-N 256.327 0.606 0 40 CCAB CN(C)C[C@](C)(O)CN[C@@H]1CCN2CCC[C@@H]2C1 90776329 NYPLLELCFRUTBY-MGPQQGTHSA-N 255.406 0.515 0 40 CCAB C[C@@H](O)CN(CCS(C)(=O)=O)Cc1ccccc1 96421169 IGLZTHNCLUUGDD-GFCCVEGCSA-N 271.382 0.914 0 40 CCAB CCS(=O)(=O)NCc1nccc(N2CCCCC2)n1 206721856 TWUWQUTUSJFAOI-UHFFFAOYSA-N 284.385 0.906 0 40 CCAB O=C1OC2(CN(c3ccc(F)cn3)C2)[C@H]2CNCCN12 1549161035 JGUNQJLZNXPJMG-SNVBAGLBSA-N 278.287 0.204 0 40 CCAB O=c1[nH]c(CNCCO)nc2sc3c(c12)CCCC3 8648958 NYNPYTCYRZIEKB-UHFFFAOYSA-N 279.365 0.945 0 40 CCAB O=c1[nH]c(CN2CCC[C@@H](O)C2)nc2ccccc12 19375860 JMVAPRGFYZAKJC-SNVBAGLBSA-N 259.309 0.880 0 40 CCAB CC(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccccc1 5431399 MZRXBFBXYDBHMK-JTQLQIEISA-N 250.254 0.605 0 40 CCAB O=C([C@H]1CCCO1)N1CCN(c2cccnc2)C(=O)C1 618257200 RHMUNHWRVIKSNX-GFCCVEGCSA-N 275.308 0.436 0 40 CCAB COC[C@@H]1CN(C(=O)C2(F)CC2)Cc2cn(C)nc21 1614931988 IGZMKIJIFJKRNO-JTQLQIEISA-N 267.304 0.994 0 40 CCAB O=C1CC[C@@]2(CCCN(C(=O)c3csnn3)CC2)N1 1565548562 FLGQZSQVBNLDAY-GFCCVEGCSA-N 280.353 0.813 0 40 CCAB C[C@H]1C[C@@H]2CN(C(=O)c3cccc(=O)n3C)C[C@@H]2O1 1565553935 HODYURVYXHXYNK-UMNHJUIQSA-N 262.309 0.635 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)c1cc[nH]c1)CC2 1565550855 JAQNYZBYFFKQKQ-JTQLQIEISA-N 277.324 0.524 0 40 CCAB COc1ncccc1C(=O)NCCN1C(=O)CSC1=O 40554818 OHQGOSGEQTYGTK-UHFFFAOYSA-N 295.320 0.515 0 40 CCAB CCc1nc(CN2CCN(S(=O)(=O)CC)CC2)no1 52229114 ZAKWBKNXGQIUOR-UHFFFAOYSA-N 288.373 0.099 0 40 CCAB Cc1nonc1NC(=O)[C@@H](C)N1CCCCC1=O 76278683 MXRRCAKFCOHDAP-MRVPVSSYSA-N 252.274 0.718 0 40 CCAB NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1 3375003 WNBYWDDLBAANSQ-UHFFFAOYSA-N 280.099 0.795 0 40 CCAB C[C@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)NC1=O 37337616 OQHGRSPHGLZSRG-GFCCVEGCSA-N 267.306 0.394 0 40 CCAB O=C(O)CN1[C@H]2COC[C@H]1CC(Oc1cccnc1)C2 107262303 CQRHMXRCRVORJQ-GHMZBOCLSA-N 278.308 0.777 0 40 CCAB COC(=O)N(C)CC(=O)NCCCn1nc(C)cc1C 47717353 ATCAOCWAJBSFAS-UHFFFAOYSA-N 282.344 0.704 0 40 CCAB O=C(NC[C@@H]1CCOC1)c1cccnc1N1CCOCC1 41938779 KHHAEURRQZZBBO-LBPRGKRZSA-N 291.351 0.685 0 40 CCAB CN(Cc1cccs1)C(=O)C[C@@H]1NC(=O)NC1=O 42814147 JDPSUASWVWZMTM-QMMMGPOBSA-N 267.310 0.305 0 40 CCAB COCC(=O)N1CCN(C[C@H](O)c2ccccc2)CC1 47996736 SIPSJENNAHUPHD-AWEZNQCLSA-N 278.352 0.511 0 40 CCAB CCn1nc(C)c2c1cnn2CCNC(=O)[C@@H]1CCCO1 57279085 XRQKTJNKXZQNLD-LBPRGKRZSA-N 291.355 0.856 0 40 CCAB c1nnc(N2CC[C@@H]3[C@@H]2CCN3[C@H]2CCOC2)s1 107819399 YYFADOZUJLHIJO-AXFHLTTASA-N 266.370 0.980 0 40 CCAB O=C(N[C@H]1CCCNC1)c1ccc2c(c1)OCCO2 20429599 HLZFWSUXCGAJEX-NSHDSACASA-N 262.309 0.940 0 40 CCAB Cc1cc(CN(C)C[C@H](O)COC[C@@H]2CCCO2)no1 58308289 NVVWOHLFDIIPGC-KBPBESRZSA-N 284.356 0.971 0 40 CCAB CC(C)C(=O)NCCNC(=O)[C@H]1Cc2ccccc2O1 12763614 YBOFKQLLOQVCPV-CYBMUJFWSA-N 276.336 0.879 0 40 CCAB CCOC(=O)C1CCN(C(=O)Cn2nccc2C)CC1 28576558 LIGYNOWOBLDWQP-UHFFFAOYSA-N 279.340 0.993 0 40 CCAB OCCNCCCNCc1cnc(N2CCCC2)nc1 62718500 LFBDDAVYGPEZFJ-UHFFFAOYSA-N 279.388 0.138 0 40 CCAB COC[C@H](C)NC(=O)c1cnc2cc(C)ccn2c1=O 65434456 ISLAISLXRZTRHN-JTQLQIEISA-N 275.308 0.768 0 40 CCAB CNC[C@@H]1CCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 71144742 IYNBIOYARZDQQM-JTQLQIEISA-N 272.374 0.257 0 40 CCAB COCCCNC(=O)C(=O)NCCc1ccccc1 4675362 KWXKOKCQGFBMBO-UHFFFAOYSA-N 264.325 0.498 0 40 CCAB COc1ccc(NC(=O)c2c(N)c(C)nn2C)cn1 90139545 CMUPCCYLQWOPPS-UHFFFAOYSA-N 261.285 0.967 0 40 CCAB C[C@H](O)CN1CC2=C(C1=O)[C@H](c1ccccc1)NC(=O)N2 7990990 CWTLIUDNTWYXGB-ZANVPECISA-N 287.319 0.518 0 40 CCAB CCNS(=O)(=O)c1ccc(C(=O)N2CCC2)cc1 9499468 YJKNPQPTOBQXFM-UHFFFAOYSA-N 268.338 0.831 0 40 CCAB CCN1CCC[C@H]1CNC(=O)NCCN1CCOCC1 70040103 HKVDJFCIZVKMLR-ZDUSSCGKSA-N 284.404 0.102 0 40 CCAB C[C@@H](CC(=O)NCCS(N)(=O)=O)C1CCCCC1 69451302 UYBDTAFTHNMKSZ-JTQLQIEISA-N 276.402 0.998 0 40 CCAB CC1CCC(NS(=O)(=O)CC(=O)N(C)C)CC1 69438134 ZVIWWBPVNULTPK-UHFFFAOYSA-N 262.375 0.573 0 40 CCAB CC(=O)N1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 68783133 ZEBQAVITWLZKGT-OAHLLOKOSA-N 287.363 0.956 0 40 CCAB O=C([C@@H]1CCCN1C[C@H](O)C(F)(F)F)N1CCOCC1 97377666 WEJWTJNJOPJVIF-UWVGGRQHSA-N 296.289 0.233 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(CCn3cccn3)C2)C1=O 84597383 LFJJPPZQLZDQOU-CQSZACIVSA-N 291.355 0.288 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)c1cccc(-n2cnnn2)c1 89938653 QYYSIRLZCDRNRO-NSHDSACASA-N 286.339 0.438 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)[C@H]1CCN(C)C(=O)C1 42369104 UTMQJOQRKABQFV-QWRGUYRKSA-N 264.329 0.256 0 40 CCAB CCOC(=O)[C@@H](N)C1(N2CCOCC2)CCCCC1 72210562 VCHCILWRJRMTEP-GFCCVEGCSA-N 270.373 0.912 0 40 CCAB CCOC(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1 36033871 FZEMXBQJKWPMNL-UHFFFAOYSA-N 296.327 0.696 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CN 218513438 NMRBBKOHHVRJPC-AXFHLTTASA-N 274.773 0.507 0 40 CCAB NC[C@@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218000095 AHZUOEZKXVJPIY-ONGXEEELSA-N 289.740 0.916 0 40 CCAB CCn1c(C)nnc1CN1CCNC(=O)[C@H]1CC(C)C 189816114 INDBFINOWMNHSE-GFCCVEGCSA-N 279.388 0.953 0 40 CCAB CN(CCOc1ccccc1F)C(=O)[C@H]1CNCCO1 43709932 LRMSMJPTIILBRD-CYBMUJFWSA-N 282.315 0.651 0 40 CCAB Cc1cc(C)nc(N2CCO[C@@](C)(C(=O)N(C)C)C2)n1 72356763 XJOHTHLKVMRWJR-CQSZACIVSA-N 278.356 0.777 0 40 CCAB Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1C=O 31775821 TWOVSIJLGVNGDT-LLVKDONJSA-N 256.327 0.846 0 40 CCAB O=c1oc2ccccc2n1[C@H]1CCS(=O)(=O)C1 217357231 WVFXSMWGIBYRAJ-QMMMGPOBSA-N 253.279 0.954 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO 218147467 IDXPQNKVDPHMQV-AGIUHOORSA-N 299.348 0.006 0 40 CCAB Cn1nccc1CN1CCO[C@@H](C(=O)NC2CCCC2)C1 72392165 AXKQTZVWMWDXSV-CQSZACIVSA-N 292.383 0.680 0 40 CCAB CCn1nc(C)c2c1cnn2CC(=O)N1CCN(C)CC1 41124205 KAXDZHCYFCUEBT-UHFFFAOYSA-N 290.371 0.335 0 40 CCAB CC[C@]1(C)CCCN(C(=O)CS(=O)(=O)NC)CC1 83627446 LJOIUPNHAKNLLA-GFCCVEGCSA-N 276.402 0.964 0 40 CCAB CNc1nc(N2CCN(CCO)CC2)nc2ccccc12 41146787 CAGLVYZLZPCNAW-UHFFFAOYSA-N 287.367 0.786 0 40 CCAB Cc1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1 222251500 BMZYEQKNCJNHEB-ZWUHOBOKSA-N 285.299 0.800 0 40 CCAB Cc1ccc(C)c(-n2ncc3c(=O)n(N)cnc32)c1 85397892 BNNPTBCWABJFCI-UHFFFAOYSA-N 255.281 0.913 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)Oc2cccc(N)c2)CCN1 225400193 BTDODDJIHSVXHF-GHMZBOCLSA-N 263.341 0.856 0 40 CCAB COC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C2CC2)CC1 195571283 LCHIHRYHFOFIRT-VXGBXAGGSA-N 266.341 0.350 0 40 CCAB CCOC(=O)[C@]1(N)[C@H](c2ccccc2)[C@H]1S(=O)(=O)CC 242701544 WHKGZJFZYKLEBO-BZPMIXESSA-N 297.376 0.848 0 40 CCAB CCN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O 249705774 IHKZRZOJHPJARO-CHWSQXEVSA-N 269.366 0.666 0 40 CCAB CO[C@H]1CN(C(=O)c2ccncn2)Cc2ccnn2C1 247838394 JZGTYHLPPBUZDX-NSHDSACASA-N 273.296 0.344 0 40 CCAB CN1CC2(C1)[C@@H](COCc1cccnc1)CCS2(=O)=O 248029151 NTURKIKJLPIOMK-CYBMUJFWSA-N 296.392 0.717 0 40 CCAB CC(C)c1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)on1 257325239 WSATZWUMLOJLGH-CYBMUJFWSA-N 281.312 0.514 0 40 CCAB Cc1nn(C)cc1C(=O)N1CCOC[C@H]1c1ccn[nH]1 257310098 UDQVJXAFRHBTQK-LBPRGKRZSA-N 275.312 0.665 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(CN)CO 252517058 ZFBNGVXDRRNQFY-UPJWGTAASA-N 269.366 0.525 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)C3CC(O)C3)CC[C@@H]2C1 585107969 OCOTXHKFHRQVIJ-BLYZHGLHSA-N 282.384 0.327 0 40 CCAB Cc1ccc(F)cc1S(=O)(=O)NCCn1ncnn1 79108235 ZXBKGYIYYLKLRL-UHFFFAOYSA-N 285.304 0.099 0 40 CCAB COc1cccc(C(=O)N2C[C@H]3[C@@H](C2)OCCN3C)c1F 90441163 KZYNNOVZCMKCFM-WCQYABFASA-N 294.326 0.989 0 40 CCAB Cc1nn(C)cc1[C@H](C)NS(=O)(=O)c1cnn(C)c1 19656196 GNTDRZBMPKFLNP-VIFPVBQESA-N 283.357 0.502 0 40 CCAB CN1C(=O)CO[C@H]2CCN(Cc3cn(C)cn3)CC[C@@H]21 1615525703 LEDJKTXCTIKSAK-STQMWFEESA-N 278.356 0.242 0 40 CCAB CCS(=O)(=O)NC[C@@H]1CC(=O)N(c2ccccc2)C1 8736722 XBQLGCJBNLXWDL-NSHDSACASA-N 282.365 0.979 0 40 CCAB CCS(=O)(=O)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1 5222180 MLMYVSGNKLIYPU-JTQLQIEISA-N 286.328 0.870 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)N1CCSCC1 12357935 ITQSVMKKOWOLON-UHFFFAOYSA-N 255.299 0.307 0 40 CCAB Cc1nccc(O[C@@H]2CCN(S(=O)(=O)N(C)C)C2)n1 575612290 KZZBRWZDMOYUHP-SNVBAGLBSA-N 286.357 0.045 0 40 CCAB CC1CCN(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 787186 VZRHVKVZLPIBBS-NSHDSACASA-N 283.372 0.410 0 40 CCAB CN1C(=O)[C@H]2CN(c3ncnc4sccc34)C[C@@H]2C1=O 1888842870 UFMUUUFKIRDGDP-IUCAKERBSA-N 288.332 0.742 0 40 CCAB O=C(Cn1c(=O)oc2ccccc21)N1CCn2nccc2C1 238834916 GNZOTQYTQUAHSB-UHFFFAOYSA-N 298.302 0.833 0 40 CCAB O=C(c1ccsc1)N1CC(N2C(=O)COC2=O)C1 245174481 YONRTLGSTADBAO-UHFFFAOYSA-N 266.278 0.551 0 40 CCAB CN(C)[C@@H]1COC2(CCN(C(=O)c3ncn(C)n3)CC2)C1 1565555907 RVCSYODGGCWJGA-NSHDSACASA-N 293.371 0.140 0 40 CCAB O=C(NCc1cccs1)C(=O)Nc1ccon1 10326280 HTMKENLHMBHYMY-UHFFFAOYSA-N 251.267 0.991 0 40 CCAB CCn1ncc(NC(=O)c2c(C(=O)O)cnn2C)c1C 12397480 YOXGZMGYESAXBW-UHFFFAOYSA-N 277.284 0.895 0 40 CCAB NC(=O)c1ncn2c1CC[C@H](C(=O)NC1CCCC1)C2 2055717916 FUUDQNZLPKZTAM-VIFPVBQESA-N 276.340 0.603 0 40 CCAB CC(=O)NCC(=O)N1CCC(Oc2ccnc(C)n2)CC1 585147043 WEMYEVDTDWYHCD-UHFFFAOYSA-N 292.339 0.291 0 40 CCAB O=S(=O)(c1ccc2oc(O)nc2c1)N1C[C@H]2C[C@H]1CO2 585148888 OMQWBTYKODKDGI-JGVFFNPUSA-N 296.304 0.695 0 40 CCAB COC[C@@H](O)CN(C)Cc1occc1C(=O)OC 50119124 GDDOSRJEUSRBHE-VIFPVBQESA-N 257.286 0.505 0 40 CCAB O=C(Cn1ncc2ccccc2c1=O)NC[C@H]1CCCO1 40464717 JEHDKICVDRUTCX-GFCCVEGCSA-N 287.319 0.692 0 40 CCAB C[C@H]1CN(C(=O)c2nn(C)cc2C(=O)O)C[C@H](C)O1 20614432 FPFFNWVHHLAVLV-YUMQZZPRSA-N 267.285 0.368 0 40 CCAB O=C1C[C@H]2C(=O)C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 102687052 FYBYTIAYCLNTRP-RDBQEKCUSA-N 283.283 0.970 0 40 CCAB CCCCS(=O)(=O)NC[C@H](C)CN1CCOCC1 41529606 GGVXKSFOQOQOHV-LBPRGKRZSA-N 278.418 0.674 0 40 CCAB Cc1ccc(N2C[C@H](C(=O)NCc3cn[nH]n3)CC2=O)cc1 97011344 JCWNBOZEPRHXCX-LLVKDONJSA-N 299.334 0.782 0 40 CCAB Cc1noc(C)c1CC(=O)N1CCC[C@@H](C(N)=O)C1 47530762 OUJCENKNQKAXHR-SNVBAGLBSA-N 265.313 0.558 0 40 CCAB CC[C@@H](Oc1ccccc1F)C(=O)NC(CO)CO 97032789 MNWFGIIFPHVWFT-LLVKDONJSA-N 271.288 0.453 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1cccnc1 48236964 QRZBTZFCWFECFX-LBPRGKRZSA-N 297.380 0.164 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)O)cc1 3399214 MBNQQTANBNSZCZ-MRVPVSSYSA-N 273.310 0.698 0 40 CCAB O=C1OCC[C@@H]1N1CCC(c2ccnn2CCO)CC1 58296446 GXBCDJHYRYQBMN-ZDUSSCGKSA-N 279.340 0.370 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)Nc2ccccn2)CC1 44967590 JKIIZDDMRQWOTL-UHFFFAOYSA-N 298.368 0.627 0 40 CCAB CNC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)C(C)C)C1 58974804 MBSKTUHLDJZNJW-LLVKDONJSA-N 283.372 0.133 0 40 CCAB CC(C)N1CCN(C(=O)CCn2cncn2)CC1 45430029 OOMPFDBJXUKXEO-UHFFFAOYSA-N 251.334 0.221 0 40 CCAB C[C@@H](C(=O)NCCC(=O)O)N1C(=O)c2ccccc2C1=O 3667942 ZGDZXMGVPWPWOK-QMMMGPOBSA-N 290.275 0.262 0 40 CCAB CS[C@@H](C)C(=O)NC1CCN(CC(=O)NC2CC2)CC1 49348690 APIHREYYUZOWEE-JTQLQIEISA-N 299.440 0.597 0 40 CCAB CN(C(=O)COc1ccccc1)[C@@H]1CCS(=O)(=O)C1 4056433 UVKNMMVNISPLFG-LLVKDONJSA-N 283.349 0.711 0 40 CCAB CCNC(=O)COC(=O)c1[nH]c(CC)c(C(=O)OC)c1C 14200174 YWBUSNCXVOTALJ-UHFFFAOYSA-N 296.323 0.965 0 40 CCAB COCCCNC(=O)C(=O)NCCCOC(C)C 4671824 QHUGEZHZVDCYDX-UHFFFAOYSA-N 260.334 0.070 0 40 CCAB CN(C)C(=O)CNS(=O)(=O)c1ccc(Cl)s1 9256264 XAGGICLUAREEDB-UHFFFAOYSA-N 282.774 0.768 0 40 CCAB CCCCS(=O)(=O)NC[C@](C)(O)CC(=O)OCC 96008937 DVHGTAJBLUXRRF-LLVKDONJSA-N 281.374 0.410 0 40 CCAB COc1ccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)cc1 20156444 DNXXGJXCWIDOJV-UHFFFAOYSA-N 276.248 0.162 0 40 CCAB Cc1cc(CN2CCCC[C@@H]2CNS(C)(=O)=O)no1 69348732 LLAYFMXVZLYVDV-GFCCVEGCSA-N 287.385 0.887 0 40 CCAB O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1cccnc1 17823403 AMIPRWQADJMDPA-QCMRWSPLSA-N 283.287 0.534 0 40 CCAB C[C@H]1CN(CCC(=O)NC2CCCC2)CCN1C[C@@H](C)O 72279670 MAXZMHOPYZPWFU-UONOGXRCSA-N 297.443 0.822 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@@](C)(CO)C2)n(C)n1 84101858 MCLDKQLEJZBJFO-CQSZACIVSA-N 280.372 0.761 0 40 CCAB COC(=O)N1CCN(C[C@@H](O)C(F)(F)F)CC1 97141593 UYIJTLCAVJXBLU-SSDOTTSWSA-N 256.224 0.294 0 40 CCAB CN(C)CC(=O)N[C@H](CC(N)=O)C1CCCCC1 97165040 PSPMBCDINGPOAH-LLVKDONJSA-N 255.362 0.489 0 40 CCAB CC(=O)NCCNC(=O)CO[C@H]1CCC[C@@H](C)C1 84689648 PERVIHRQOINKEM-PWSUYJOCSA-N 256.346 0.834 0 40 CCAB COC(=O)[C@H]1CN(Cc2ccccn2)C[C@@H](C)O1 89496949 ZRAOIATXMNZGLW-ZYHUDNBSSA-N 250.298 0.844 0 40 CCAB O=C1CC[C@H](NC(=O)Cc2noc3ccccc23)C(=O)N1 89755399 SAEHJJORMXEGCU-VIFPVBQESA-N 287.275 0.292 0 40 CCAB C[C@@H](NC(=O)N1CCC(CC(N)=O)CC1)c1nncn1C 89913912 MCCXYIXHZYLQMO-SECBINFHSA-N 294.359 0.173 0 40 CCAB CC[C@](C)(CNC(=O)c1ccon1)NC(=O)c1ccon1 89942101 OEZQNQILKJAJKL-CYBMUJFWSA-N 292.295 0.991 0 40 CCAB Cn1nccc1C(=O)Nc1ccccc1CC(N)=O 75572860 WISQOJMPFXJIBF-UHFFFAOYSA-N 258.281 0.700 0 40 CCAB CCNS(=O)(=O)c1cc(C(N)=O)ccc1OCC 408697660 KPKZBCNPPXQUPW-UHFFFAOYSA-N 272.326 0.482 0 40 CCAB COC(=O)C(=Cc1ccc(OCC(=O)O)cc1)C(=O)OC 409056536 MQMGRBATKKHQJI-UHFFFAOYSA-N 294.259 0.879 0 40 CCAB O=C1NC(=O)[C@@]2(COC[C@@H]2OCc2ccccc2)N1 145844215 DCGZRRANTBUTKS-GWCFXTLKSA-N 262.265 0.180 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CN 218618090 BHCRJYAUOWTJIT-WOPDTQHZSA-N 272.345 0.382 0 40 CCAB CO[C@H]1CCCN(C(=O)c2cccn(C)c2=O)C1 238895359 QZENDFAVVXWDMQ-JTQLQIEISA-N 250.298 0.636 0 40 CCAB CC[C@H]1CN(C(=O)NCCOCCOC)C[C@@H](C)O1 78925234 BULJWOWMTLLMAG-NEPJUHHUSA-N 274.361 0.858 0 40 CCAB Cc1ccc(CN2C(=O)CNC(=O)[C@@H]2[C@H](C)O)cc1F 72233597 MBJPJINVEVCMTI-ZANVPECISA-N 280.299 0.342 0 40 CCAB CCCc1nnc(SCC(N)=O)n1CCOC 35313160 MCPYVUOQRPSHQK-UHFFFAOYSA-N 258.347 0.454 0 40 CCAB CC(C)c1nc2ccccc2c2nn(CC(N)=O)c(=O)n12 72373640 FDVVAZHOWZLVBW-UHFFFAOYSA-N 285.307 0.653 0 40 CCAB COc1ccc(C(=O)N2CCOC[C@@H]2CO)cc1 85469506 HNQSLFUEXQLFBB-NSHDSACASA-N 251.282 0.529 0 40 CCAB CN(CC(C)(C)O)c1cncc(N(C)CC(C)(C)O)n1 225540676 NWRMGQAXEWONOS-UHFFFAOYSA-N 282.388 0.891 0 40 CCAB COc1ccccc1-n1c(=O)cc(C(=O)O)[nH]c1=O 222650206 JXXBGVSRHHKLTH-UHFFFAOYSA-N 262.221 0.233 0 40 CCAB CCN(CC)C(=S)N[C@H]1CCS(=O)(=O)C1 40168458 VHSFYDROSNVDOL-QMMMGPOBSA-N 250.389 0.390 0 40 CCAB CC(C)c1nnc2n1C[C@H](NC(=O)[C@@H]1COCCO1)CC2 97198791 NUOAHKOYKJCTFU-MNOVXSKESA-N 294.355 0.248 0 40 CCAB O=S(=O)(N1CCOCC1)N1C[C@@H]2CCCC[C@H]2C1 96456148 JOVPJXNTWBZVLT-RYUDHWBXSA-N 274.386 0.685 0 40 CCAB Cc1noc([C@]23COC[C@H]2CN(S(=O)(=O)C2CC2)C3)n1 96110054 TYSSJYWIIOWJKG-BXKDBHETSA-N 299.352 0.070 0 40 CCAB CCC[C@@H]1CN(c2cc(NCCO)ncn2)C[C@H]1C(=O)O 91288969 LARJDZPIMFNZJE-GHMZBOCLSA-N 294.355 0.818 0 40 CCAB CO[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cccn2C1 247825229 FKZLNWZNBWMYTE-NSHDSACASA-N 270.354 0.811 0 40 CCAB CN(C)[C@@H]1CN(C(=O)/C=C/c2cccnc2)C[C@H]1O 257229636 FYWLSGKIEJUHIO-FBVTZJDUSA-N 261.325 0.228 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cncnc2O)n1 257260372 LCOIGGZFZZWNPB-JTQLQIEISA-N 289.295 0.427 0 40 CCAB C[C@@](O)(Cn1cncn1)c1ccn(CC(F)F)n1 256050475 FDKHCYZVAYFXPC-SNVBAGLBSA-N 257.244 0.647 0 40 CCAB CO[C@H]1CN(CC(=O)N(C)C)CC[C@@]12CCCO2 257276690 NUSZDTMTNWDFPW-AAEUAGOBSA-N 256.346 0.345 0 40 CCAB Cn1cc(C(=O)N2CCO[C@@H](c3cccc(N)n3)C2)cn1 257303181 SGDAAPQLLLLBSJ-GFCCVEGCSA-N 287.323 0.611 0 40 CCAB Cn1cc(CC(=O)N2CCC[C@H]2Cn2ccnn2)cn1 671493323 RXIMLPRDTQKQKK-LBPRGKRZSA-N 274.328 0.245 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)C[C@H](N)c1ccccc1 104136672 DODBYKOKOIJMOJ-JQWIXIFHSA-N 261.325 0.423 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)Cc1ccc(F)cc1F 1548448190 UXYHHIFZLPFOQQ-VXGBXAGGSA-N 270.279 0.610 0 40 CCAB O=C(n1nc2c(n1)Nc1nonc1N2)C(F)(F)F 5567038 XVIKKNIPBGEXPJ-UHFFFAOYSA-N 261.123 0.664 0 40 CCAB CC[C@H](C)[C@H](NC(=O)N1CCN(C(C)=O)CC1)C(=O)OC 13575116 DIGPYDQYTVSQJD-JQWIXIFHSA-N 299.371 0.448 0 40 CCAB O=C(OC[C@@H]1CO1)[C@H]1CCCC[C@@H]1C(=O)OC[C@H]1CO1 13783201 XFUOBHWPTSIEOV-USZNOCQGSA-N 284.308 0.677 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1CCC(O)CC1 19780680 YCVKLILJLWKQBE-UHFFFAOYSA-N 259.302 0.971 0 40 CCAB COCCCNC(=O)Cc1c(C)nc(C)[nH]c1=O 19937378 QOYDFFSTPVATMU-UHFFFAOYSA-N 253.302 0.082 0 40 CCAB COc1ccccc1[C@@H]1CN(S(C)(=O)=O)CCN1C 169853011 HZBQZLSRESGDNW-LBPRGKRZSA-N 284.381 0.943 0 40 CCAB Cc1noc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1889108574 UEINDDMEPCORCE-LLVKDONJSA-N 280.328 0.201 0 40 CCAB Cc1cc(N2CCN(Cc3ncon3)CC2)ncn1 1849016285 WSVAEERAVXEMKW-UHFFFAOYSA-N 260.301 0.490 0 40 CCAB CC(C)n1nnnc1CN[C@H]1CCCC[C@@H]1C(N)=O 130806365 CQRAMWGGHZEJTC-UWVGGRQHSA-N 266.349 0.388 0 40 CCAB O=C(N1CCOCC1)N1CC[C@@H](Oc2ccccn2)C1 238882514 PMXXPWCJYQPALS-GFCCVEGCSA-N 277.324 0.987 0 40 CCAB CC(C)S(=O)(=O)N1CCN(c2ccc(C#N)cn2)CC1 48907077 PGLOEXGQCPVIOG-UHFFFAOYSA-N 294.380 0.813 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCC(N)CC1 20254498 RZFDINULGDDBOB-UHFFFAOYSA-N 259.331 0.403 0 40 CCAB C[C@H]1CN(S(=O)(=O)NCCc2cccnc2)C[C@@H](C)O1 40496176 ORDLSSJUNAVRKT-TXEJJXNPSA-N 299.396 0.568 0 40 CCAB Cc1ccc([C@H](C)NC(=O)CN(C)S(C)(=O)=O)o1 40505193 PDTOBERGBTZNGP-VIFPVBQESA-N 274.342 0.657 0 40 CCAB Nc1ccc2c(c1)CN(CCN1CCOCC1)CC2 32112012 XZQZNGFCJJRICL-UHFFFAOYSA-N 261.369 0.959 0 40 CCAB COCCCNC(=O)Cn1nc(C)c2ccccc2c1=O 21302533 ADGVKORMGRYUIJ-UHFFFAOYSA-N 289.335 0.858 0 40 CCAB C=C(Br)C(=O)N1CCC[C@H]1C(=O)NC 1563054 OTIDGIVLRZSFMW-ZETCQYMHSA-N 261.119 0.632 0 40 CCAB CN(C)c1nc(N)nc(CSc2ncc[nH]2)n1 78931909 AXHWAVQIAOAERY-UHFFFAOYSA-N 251.319 0.535 0 40 CCAB O=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc2nnnn2c1 79486983 WMVNYQCDBJVUQP-UHFFFAOYSA-N 298.188 0.514 0 40 CCAB CC(C)c1cc(C(=O)NC[C@H](C)C(=O)O)n(C)n1 97018687 HCYPRRJGUFKUBH-QMMMGPOBSA-N 253.302 0.994 0 40 CCAB Cc1ccc(CNCCNC(=O)c2nonc2N)cc1 4488601 CRBYGTPLZGIBRP-UHFFFAOYSA-N 275.312 0.480 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 100184704 NCCNODYUTCPTTK-UKJIMTQDSA-N 285.255 0.858 0 40 CCAB CCn1nccc1[C@@H](C)NC(=O)c1nc2ncccn2n1 2808485 NXRHPKQNKXDKJJ-SECBINFHSA-N 285.311 0.832 0 40 CCAB Cc1cccc(NC(=O)[C@@H]2CCCN([C@@H](C)C(N)=O)C2)n1 47261115 ZNRUJUUVASJXKP-NWDGAFQWSA-N 290.367 0.914 0 40 CCAB Cc1ccccc1CN(C)CN1C(=O)C(=O)N(C)C1=O 23384039 PFOMZFLESUBXNV-UHFFFAOYSA-N 275.308 0.805 0 40 CCAB Cc1ccc(S(=O)(=O)Nc2n[nH]nc2C(N)=O)cc1 1270307 OQMLUDWVFQVBHR-UHFFFAOYSA-N 281.297 0.013 0 40 CCAB O=S1(=O)N=C(CN2CCNCC2)Nc2ccccc21 24903053 YXKZZBRLXNYSCX-UHFFFAOYSA-N 280.353 0.105 0 40 CCAB O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CCN1 1463601 IKMFAYJPQXCNCB-UHFFFAOYSA-N 288.756 0.851 0 40 CCAB Cc1cc(N2CCN(CCC(N)=O)CC2)nc(C(C)C)n1 25694121 ILJKTVGIWZIKPH-UHFFFAOYSA-N 291.399 0.906 0 40 CCAB Cc1noc(CN2CCN(c3cnccn3)CC2)n1 44906730 SPIUNOFAUXWYFX-UHFFFAOYSA-N 260.301 0.490 0 40 CCAB CCNC(=O)NC(=O)COC(=O)c1c(F)cccc1F 3396881 CYOSLHXXLQTBGE-UHFFFAOYSA-N 286.234 0.967 0 40 CCAB Cc1cc(C)c(CNC(=O)Cn2cnnn2)c(C)c1 45417561 IOBPERUJLLQMMO-UHFFFAOYSA-N 259.313 0.915 0 40 CCAB C[C@H](O)CN1CCN(C(=O)COCC(F)(F)F)CC1 69844261 WSTVZKQAYYUWRY-VIFPVBQESA-N 284.278 0.090 0 40 CCAB CC(=O)Nc1ccc(NC(=O)Cn2cnnn2)cc1Cl 12988621 DKNBFWDWHBYNOW-UHFFFAOYSA-N 294.702 0.924 0 40 CCAB COc1ccccc1CC(=O)N[C@]1(C)CCS(=O)(=O)C1 13001147 XBEDHQYHERZQOQ-CQSZACIVSA-N 297.376 0.931 0 40 CCAB O=C(O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 3887033 HMFNAAYSERMSLD-CYBMUJFWSA-N 260.249 0.465 0 40 CCAB Cc1cc(CNC(=O)NC[C@@H]2CCS(=O)(=O)C2)no1 49051838 YCFHXCSBHAPHHF-VIFPVBQESA-N 287.341 0.217 0 40 CCAB CC/C=C(\C)C(=O)N1CCN(C(=O)COC)CC1 49247834 OXJNOHZVPRFDIR-VZUCSPMQSA-N 254.330 0.660 0 40 CCAB CN(C)C(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 20453540 OOHYORGNNWQYME-NSHDSACASA-N 284.337 0.302 0 40 CCAB NC(=O)CNC(=O)CCC(=O)NCCC1=CCCCC1 4616411 QVPWIKJVLNCPMN-UHFFFAOYSA-N 281.356 0.375 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1ccc2cn[nH]c2c1 9060292 PEXXTPUJCCKWKJ-UHFFFAOYSA-N 289.339 0.569 0 40 CCAB CN(CC(=O)N1CCNC1=O)Cc1cccc(F)c1 7791602 BOWYHVYVVIDUPX-UHFFFAOYSA-N 265.288 0.809 0 40 CCAB C[C@H](NC(=O)C1CCC1)C(=O)O[C@H]1C(=O)OCC1(C)C 68601463 KNENECZCGLEMJX-WPRPVWTQSA-N 283.324 0.786 0 40 CCAB COc1cc(OC)c(OC)cc1CNCCNC[C@@H](C)O 22076156 UGPMXJZKMUPUFI-LLVKDONJSA-N 298.383 0.772 0 40 CCAB O=C(NCCN1CCOCC1)C(=O)Nc1ccc(F)cc1 19831158 WSCNSIDFSZDHOI-UHFFFAOYSA-N 295.314 0.213 0 40 CCAB COc1cccc(CNC[C@H](C)O)c1OCC(=O)O 62716955 BAZRPXHJQVFPDI-VIFPVBQESA-N 269.297 0.629 0 40 CCAB Cc1cc(N2CCO[C@H](Cn3cccn3)C2)n2ncnc2n1 69392070 XZQBHDHWDJCXCX-LBPRGKRZSA-N 299.338 0.535 0 40 CCAB c1ccc(-n2nnnc2CCCN2CCOCC2)cc1 69370790 VNZYKCHSQSOHFD-UHFFFAOYSA-N 273.340 0.927 0 40 CCAB C[C@@H]1CN(Cc2cnn(C)c2)CCN1Cc1nccn1C 69455138 JKLVAVHWXBSZFV-CYBMUJFWSA-N 288.399 0.860 0 40 CCAB CCNC(=O)C(=O)Nc1cc(OC)c(OC)cc1F 71886087 YRXWSKQZGJHIKL-UHFFFAOYSA-N 270.260 0.918 0 40 CCAB COCCNC(=O)N(C)[C@H]1CCC[C@@H]1S(C)(=O)=O 83855544 PRCBNIXQKWJAQY-UWVGGRQHSA-N 278.374 0.240 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)CC2(N)CCC2)C1 94294612 DNMJGBFGGINXEZ-NSHDSACASA-N 253.346 0.385 0 40 CCAB COc1cc2c(nn1)CCN(C[C@@H](O)Cn1cccn1)C2 83925435 AOMSAJFZWROHRH-GFCCVEGCSA-N 289.339 0.101 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCN[C@@H](C)C2)cc1 88059549 YOFADLFYZDRNQX-JTQLQIEISA-N 297.380 0.029 0 40 CCAB COC(=O)[C@H]1CN(Cc2cccnc2)C[C@@H](C)O1 89496952 YWULZLMHBHKTFA-ZYHUDNBSSA-N 250.298 0.844 0 40 CCAB O=C(c1cccc(NCCO)c1)N1CCOCC1 75103408 YUDLZZLWGAJCCY-UHFFFAOYSA-N 250.298 0.563 0 40 CCAB Cc1nc(C(=O)NCCC(=O)N2CCN(C)CC2)cs1 75127355 CQTWWINGOXPXIY-UHFFFAOYSA-N 296.396 0.345 0 40 CCAB Cc1cccc(C(=O)N2CCN(C[C@H](C)O)CC2)n1 75602883 HHSHNBRWNZXHMT-LBPRGKRZSA-N 263.341 0.529 0 40 CCAB CCOc1ccc(C(N)=O)cc1S(=O)(=O)NC(C)C 408700251 BUMWVURBOLEIPP-UHFFFAOYSA-N 286.353 0.871 0 40 CCAB NS(=O)(=O)c1cnn(CC(F)F)c1Br 408717575 IRZUVINFRLJLSW-UHFFFAOYSA-N 290.089 0.558 0 40 CCAB Cc1nccc(N2CCO[C@](C)(C(=O)N(C)C)C2)n1 72379712 WPWZNHXEFIYDIU-ZDUSSCGKSA-N 264.329 0.469 0 40 CCAB CN(C)c1ccnc(N2CCN(c3cnccn3)CC2)n1 153091989 COTHLDFHIVRVPT-UHFFFAOYSA-N 285.355 0.659 0 40 CCAB COCc1cccc(S(=O)(=O)N2CCOCC2)c1 72240294 RFLXBJZPPWOAOO-UHFFFAOYSA-N 271.338 0.854 0 40 CCAB O=C(O)[C@@H](NC(=O)N1CCOCC1)c1ccccc1 40524136 QMSCCAWPRHZTFO-NSHDSACASA-N 264.281 0.854 0 40 CCAB O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 227170836 NCCNODYUTCPTTK-WFFHOREQSA-N 285.255 0.858 0 40 CCAB CNC(=O)[C@H](NCCO[C@@H]1CCCCO1)C(C)C 193089287 KIQVDMPDDPKSJG-VXGBXAGGSA-N 258.362 0.890 0 40 CCAB O=C1CNc2ncnc(NCCn3cccn3)c2N1 41121443 CLJAVFFKPKDVCL-UHFFFAOYSA-N 259.273 0.149 0 40 CCAB O=C(Cc1cccs1)N[C@@H]1CCS(=O)(=O)C1 41528552 ICTRYLUVHJOWON-MRVPVSSYSA-N 259.352 0.594 0 40 CCAB COC(=O)[C@@H](NCc1cccc(F)c1F)[C@H](C)O 191966365 MTQZTJSAQFDYLM-CPCISQLKSA-N 259.252 0.977 0 40 CCAB CN(C)[C@H]1CCN(C(=O)c2cccn2C)[C@@H](C(=O)O)C1 96068943 IRICEMHQXNCVOQ-CMPLNLGQSA-N 279.340 0.645 0 40 CCAB O=C(NCCc1nnc2ccccn12)c1[nH]nc2c1CCC2 95479727 NJQTWTXFWFNZAY-UHFFFAOYSA-N 296.334 0.914 0 40 CCAB COCC(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96184845 NHRGSMQZZKDGNL-MNOVXSKESA-N 262.313 0.303 0 40 CCAB CCN1CC(=O)NC[C@@]12CCN(c1ncc(C)cn1)C2 96238260 UTJVEIOXNZCSOK-CQSZACIVSA-N 275.356 0.186 0 40 CCAB CCc1cc(N2CC[C@H](C(=O)O)C2)n2ncnc2n1 96515949 DYBLMWJCPFTQFQ-QMMMGPOBSA-N 261.285 0.598 0 40 CCAB O=C(CCO)N1C[C@@H]2CCN(C(=O)c3ccco3)[C@@H]2C1 96246064 YULVSCLLASRULK-WDEREUQCSA-N 278.308 0.335 0 40 CCAB C[C@H](NC(=O)[C@H]1COCCN1)c1ccc2c(c1)CC(=O)N2 237532928 UMKGWZOEPVCPNI-TVQRCGJNSA-N 289.335 0.347 0 40 CCAB CN(C)C(=O)c1cnc2n1CCN([C@@H]1CCOC1)C2 247946941 BBXTYIWVPANHDS-SNVBAGLBSA-N 264.329 0.189 0 40 CCAB Cc1nc(C2CCNCC2)ncc1C(=O)N1CCOCC1 257260790 LEJAVCBJMCBGLZ-UHFFFAOYSA-N 290.367 0.724 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cccc3c2OCCO3)[C@H]1O 257338893 YZIFUISIELLNQX-NQBHXWOUSA-N 293.319 0.726 0 40 CCAB CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2O1 585109301 IAEBSBDJGZPZJV-GARJFASQSA-N 284.331 0.631 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)Cc1nc(C)sc1C 1548448016 DVGDUIBNRSWTRP-WDEREUQCSA-N 269.370 0.405 0 40 CCAB COc1cc(CNC[C@@H](C)O)ccc1OCC(N)=O 5912727 OZACRPQMOITQDZ-SECBINFHSA-N 268.313 0.030 0 40 CCAB CN(C)c1nc(NC2CC2)nc(Oc2ccc(O)nn2)n1 16856956 HHBYMHRPIMKQRA-UHFFFAOYSA-N 289.299 0.800 0 40 CCAB Cc1ccc(O[C@@H]2CCN(C(=O)[C@@H]3CCOC3)C2)nn1 225428608 QUTNWKFGKOESER-VXGBXAGGSA-N 277.324 0.801 0 40 CCAB Nc1ccc(I)cc1S(N)(=O)=O 33414740 TZPOFKNGJJYOPZ-UHFFFAOYSA-N 298.105 0.521 0 40 CCAB COc1ccnc(N2CC(CN(C)C(=O)C3CC3)C2)n1 1888842641 GSRUJPMRIPRQQY-UHFFFAOYSA-N 276.340 0.790 0 40 CCAB Cn1cnc2c(N3CC[C@H](N4CCOC4=O)C3)ncnc21 853808175 FBJUGPASEOUGDR-VIFPVBQESA-N 288.311 0.394 0 40 CCAB Cc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 96363663 NVWRIJAHXFWOBU-UHFFFAOYSA-N 270.292 0.936 0 40 CCAB CC[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C 408998453 LWZXHKWFRMWLFA-IUCAKERBSA-N 287.360 0.670 0 40 CCAB CCC(CC)NC(=O)[C@@H]1C[C@@]2(CNCCO2)CO1 2056225525 PJDRZOLJVWDKSU-WCQYABFASA-N 256.346 0.439 0 40 CCAB Cc1noc([C@H]2CO[C@@H]3CN(C(=O)c4cc[nH]n4)C[C@@H]32)n1 1565549277 PEYAKZJUFKYBOY-WCABBAIRSA-N 289.295 0.356 0 40 CCAB CCOC(=O)c1c[nH]c(=O)n(Cc2ccccc2)c1=O 25501445 LUNPPNBNMCUVCN-UHFFFAOYSA-N 274.276 0.762 0 40 CCAB CC(=O)NCC(=O)Nc1cnn(C[C@@H]2CCCCO2)c1 390826775 BVTJPRGSLNRCFJ-LBPRGKRZSA-N 280.328 0.527 0 40 CCAB O=C1OCCN1c1ncc(CN2CCOCC2)s1 40545391 DETCRDUIHVBOGL-UHFFFAOYSA-N 269.326 0.932 0 40 CCAB C[C@@H](NC(=O)CN1CCCS1(=O)=O)c1ccccc1 40513438 UGEFRIDLHCBCSN-LLVKDONJSA-N 282.365 0.899 0 40 CCAB CC(C)[C@H](N)C(=O)NC[C@@H]1COc2ccccc2O1 40810246 RUBNVWRQOLAUHX-MFKMUULPSA-N 264.325 0.926 0 40 CCAB Cc1noc(C)c1C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 78788327 ZEXXAWOJAJYFMK-CHWSQXEVSA-N 293.367 0.963 0 40 CCAB NC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1nccnc1N 79099468 HIYUZSOJVPDVQM-DTWKUNHWSA-N 277.328 0.223 0 40 CCAB NC(=O)NC(=O)CSc1nnc2ccccn12 3264067 MKZRHUCBWFSWIJ-UHFFFAOYSA-N 251.271 0.016 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 3880464 JERWRHFLMJMVBC-KXNHARMFSA-N 274.276 0.352 0 40 CCAB in-vitro O=C1CCCN1C(=O)CCC(=O)N1CCCC1=O 4188165 XBRFRWMADOCHBV-UHFFFAOYSA-N 252.270 0.065 0 40 CCAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(NC(N)=S)C2=O 6829043 VXPVODZYWGCLRZ-KBUNVGBDSA-N 255.343 0.546 0 40 CCAB COCC(=O)OCCn1c(C)nc2ccccc2c1=O 22469740 VLSSDDRYPVGPKS-UHFFFAOYSA-N 276.292 0.895 0 40 CCAB biogenic Cc1c(CN(C)C(=O)c2c(C(=O)O)cnn2C)cnn1C 12357950 VCQJCBUHBUVKSX-UHFFFAOYSA-N 291.311 0.432 0 40 CCAB Cn1ccc(C(=O)N2CCCC[C@@H]2C(=O)O)cc1=O 37437643 FKIVXFAXQUEDDA-SNVBAGLBSA-N 264.281 0.465 0 40 CCAB in-vitro CCN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2 103475544 PFOXUFGJFCURJY-UHFFFAOYSA-N 290.367 0.804 0 40 CCAB Nn1c(S)nnc(Cc2ccc(F)cc2)c1=O 106009065 NZVQAQFTAIMUFP-UHFFFAOYSA-N 252.274 0.371 0 40 CCAB CN1C[C@H](NS(=O)(=O)c2cccc(Cl)c2)CC1=O 58265373 HTYLOSLTGKJDCY-SECBINFHSA-N 288.756 0.849 0 40 CCAB NC(=O)CCN1CCN(Cc2cn3ccccc3n2)CC1 44907447 VZNFINQZZJBPDF-UHFFFAOYSA-N 287.367 0.327 0 40 CCAB CCS(=O)(=O)NCCNc1nnnn1-c1ccccc1 58357105 HWJHEZIOUHSOHE-UHFFFAOYSA-N 296.356 0.014 0 40 CCAB CC(C)N(C)S(=O)(=O)NCc1ccnc(N(C)C)c1 58562632 KGKNXCPJFKGPQZ-UHFFFAOYSA-N 286.401 0.822 0 40 CCAB CC1CCC(NC(=O)C(=O)NC[C@@H]2CCCO2)CC1 408707972 UDPUGXJPKSIQDE-MCIGGMRASA-N 268.357 0.977 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)NCCCn2ccnc2)C1 48301272 WSLHNOCRJQROOM-LBPRGKRZSA-N 286.401 0.840 0 40 CCAB Cc1cc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)on1 29193943 LMOKHLGUFVCZJL-SECBINFHSA-N 287.341 0.137 0 40 CCAB COc1ccc2nc(CC(=O)NC(C)C)[nH]c(=O)c2c1 63580895 KUDYQLDFKODVNE-UHFFFAOYSA-N 275.308 0.999 0 40 CCAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)CNC1=O 6510406 PXAQWAIKSZEYKB-UHFFFAOYSA-N 297.698 0.839 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)Cc1ccc(OC)cc1 7643494 IVCYUUXJKOVYMR-SNVBAGLBSA-N 264.325 0.879 0 40 CCAB Cc1cc(C)n(C[C@@H]2CN(CC(=O)N3CCC3)CCO2)n1 69349919 KTWGOQBYOGAAAV-AWEZNQCLSA-N 292.383 0.433 0 40 CCAB CCc1noc([C@H](C)N2CCN([C@@H]3CCOC3=O)CC2)n1 69433301 BVALFOKOUSGBND-WDEREUQCSA-N 294.355 0.626 0 40 CCAB CN1C[C@@H](NC(=O)C2=NO[C@H](c3ccccc3)C2)CC1=O 69590975 RWQUAPQFQRKTJG-AAEUAGOBSA-N 287.319 0.851 0 40 CCAB COCCCNC(=O)CN(C)c1cccc(O)c1 95972565 UAPYHHMQKQKHPJ-UHFFFAOYSA-N 252.314 0.981 0 40 CCAB CCC[C@@](C)(CO)NC(=O)NCCN1CCOCC1 75093350 WSPLWDSSUIOKQS-ZDUSSCGKSA-N 273.377 0.169 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2cscn2)CC1 75603036 WCPIFIALPCNHNE-VIFPVBQESA-N 255.343 0.282 0 40 CCAB CC(C)c1ncc2c(n1)CN(CCCS(N)(=O)=O)CC2 75605997 HXLKJVNDDXDQIS-UHFFFAOYSA-N 298.412 0.637 0 40 CCAB O=C(O)Cc1c[nH]c(=O)n(C2CCCCC2)c1=O 20156410 BYCMJYMMGUBURW-UHFFFAOYSA-N 252.270 0.669 0 40 CCAB CC(=O)N1CCC[C@@H](CN(CC(=O)O)C2CC2)C1 79405150 APXOEICEGLCIFF-LLVKDONJSA-N 254.330 0.794 0 40 CCAB Cc1cc2n(n1)CCN(Cc1cc3n(n1)CCCNC3)C2 72138708 QVTZURBNPPZVRL-UHFFFAOYSA-N 286.383 0.897 0 40 CCAB COc1cc2cc(C(=O)NCC(=O)O)[nH]c2cc1OC 35686326 HSWLQCDLXFJGHT-UHFFFAOYSA-N 278.264 1.000 0 40 CCAB Cc1nccc(N2CCC[C@H](CCNS(C)(=O)=O)C2)n1 72369085 BDQOVNRQTXKNFR-GFCCVEGCSA-N 298.412 0.941 0 40 CCAB CCN1CCN(C(=O)c2cc(N3CCOCC3)on2)CC1 224080129 ZSJXAIHSRNBDEW-UHFFFAOYSA-N 294.355 0.289 0 40 CCAB CCNC(=O)N1CC[C@H](N2C(=O)[C@@H]3CCCN3C2=O)C1 239367096 AHJVQKXKGMKZHN-UWVGGRQHSA-N 280.328 0.217 0 40 CCAB Cn1cnc2c1[C@H](C(=O)O)CN(C(=O)C1CCOCC1)C2 96196757 PZPHCYISBOPRJC-SNVBAGLBSA-N 293.323 0.357 0 40 CCAB Cn1c(=O)n(Cc2ccon2)c(=O)c2ccccc21 96180979 CTIOPHYUNGKPLQ-UHFFFAOYSA-N 257.249 0.737 0 40 CCAB Cn1cccc1C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257273815 NIIIQOZYEDRSJY-YUSALJHKSA-N 252.314 0.419 0 40 CCAB C[C@H]1C[C@H](C)CN(CCS(=O)(=O)CCC(N)=O)C1 15258000 UVPUMSKUDVWGME-QWRGUYRKSA-N 276.402 0.255 0 40 CCAB Cn1ccc(C(=O)N2CCN(c3nccs3)CC2)n1 72368483 NNYYWAWMVHXMMI-UHFFFAOYSA-N 277.353 0.839 0 40 CCAB CCN(CCO)C(=O)CNC(=O)Cc1cccc(F)c1 97477991 AFJNJYZGZVCMED-UHFFFAOYSA-N 282.315 0.325 0 40 CCAB CCCNC(=O)NC(=O)COC(=O)c1ccccn1 5060340 UCPJPJLGTRNHBA-UHFFFAOYSA-N 265.269 0.474 0 40 CCAB O=C(Cn1c(=O)oc2ccccc21)NC1=NCCS1 5173984 NQKCBXCELCGEQD-UHFFFAOYSA-N 277.305 0.814 0 40 CCAB CN1CCN(C(=O)CCNC(=O)c2ccco2)CC1 25666601 HJJCZJPNSYWUJC-UHFFFAOYSA-N 265.313 0.174 0 40 CCAB COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)[C@H]1CC1(C)C 2056224950 HZISNXLGYNDSSX-RWSFTLGLSA-N 280.368 0.786 0 40 CCAB Cn1c(=O)c2c(ncn2Cc2ccccc2F)n(C)c1=O 93686 PBFQZEALUREFGC-UHFFFAOYSA-N 288.282 0.621 0 40 CCAB biogenic C[C@H](Oc1ccc(S(C)(=O)=O)cc1)C(=O)NC(N)=O 40460864 PAEPFBSEHJLZEK-ZETCQYMHSA-N 286.309 0.052 0 40 CCAB CCc1noc(CN2CCN(c3ncccn3)CC2)n1 40489576 LCMNQCKQFFFFSQ-UHFFFAOYSA-N 274.328 0.744 0 40 CCAB CCc1nnsc1C(=O)N[C@H]1CCS(=O)(=O)C1 32784478 SCRMTFBKARSCPK-LURJTMIESA-N 275.355 0.017 0 40 CCAB CNC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O 108216 MFXFJBGEFGVGHV-UHFFFAOYSA-N 273.296 0.644 0 40 CCAB CCn1c(C)[n+](CC)c2cc(S(N)(=O)=O)ccc21 236035 MGDASVPXXFSLJF-UHFFFAOYSA-N 268.362 0.924 0 40 CCAB CCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)n(C)c1 37023154 JWNRJHZGLNHHFB-UHFFFAOYSA-N 272.326 0.896 0 40 CCAB CCN(CC(F)(F)F)C(=O)[C@@H]1CCCN(CC(N)=O)C1 75862489 JJXWFWYPKVYFST-SECBINFHSA-N 295.305 0.595 0 40 CCAB O=C(OCCCn1nc2ccccn2c1=O)C1CC1 78602025 JPOCLJOQALHANB-UHFFFAOYSA-N 261.281 0.839 0 40 CCAB NC(=O)COc1ccccc1C(=O)NC[C@H]1CCOC1 41368176 SIDBZZLBDZOBQR-SNVBAGLBSA-N 278.308 0.317 0 40 CCAB O=C(NCCCn1nc2ccccn2c1=O)[C@H]1CCCO1 53158358 HFQDMWQTTCZHTF-LLVKDONJSA-N 290.323 0.181 0 40 CCAB CCn1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 2760211 JGVVNHPQLQKATJ-UHFFFAOYSA-N 294.336 0.803 0 40 CCAB Cn1cc(C(=O)Nc2ccc(N3CCOCC3)nc2)cn1 22995187 WAJBAZLMLHUQCS-UHFFFAOYSA-N 287.323 0.904 0 40 CCAB C[C@@H](C(=O)c1cccs1)N1CCN(CCO)CC1 22995828 YPSBFOKLXSIILA-NSHDSACASA-N 268.382 0.929 0 40 CCAB COc1ccc(S(=O)(=O)NCCCN)c(C)c1 20224137 RIQZXSPTAXTLRG-UHFFFAOYSA-N 258.343 0.631 0 40 CCAB CN1CCO[C@H](CNC[C@@H](O)COc2ccc(F)cc2)C1 106844204 UZEUBKOZWDBLBJ-UKRRQHHQSA-N 298.358 0.486 0 40 CCAB O=S(=O)(NCCCN1CCOCC1)c1cccs1 25748458 GOHANBNDFHRZBH-UHFFFAOYSA-N 290.410 0.749 0 40 CCAB O=C(c1ccc(F)cc1F)N1CCN(CCO)CC1 35107010 MJTOFUMWYINCJB-UHFFFAOYSA-N 270.279 0.715 0 40 CCAB CCCn1nccc1C(=O)N[C@H]1CCS(=O)(=O)C1 28222347 OQKVIZOHAFSNPC-VIFPVBQESA-N 271.342 0.210 0 40 CCAB O=C([C@H]1NCCc2ccccc21)N1CCC(O)CC1 44426635 SSQAPKUMEDFDHT-AWEZNQCLSA-N 260.337 0.857 0 40 CCAB C[C@H](NC(=O)CC(C)(C)C)C(=O)N1CCOCC1 58312587 HYGDERVXROVHPG-JTQLQIEISA-N 256.346 0.786 0 40 CCAB O[C@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@@H]1O 22584129 ZVJVIJLBSOROFT-MQYQWHSLSA-N 256.390 0.773 0 40 CCAB CC(=O)NCCNC(=O)[C@H]1Oc2ccccc2O[C@H]1C 36685034 HPIMDKYSLLAQRG-ZANVPECISA-N 278.308 0.467 0 40 CCAB O=C(NCCOCCO)c1ccc2c(c1)OCO2 48150534 QGBCVSIKWZUTET-UHFFFAOYSA-N 253.254 0.154 0 40 CCAB COC(=O)C(C)(C)NC(=O)CNC(=O)/C=C/c1ccco1 45905234 PDDVMBMKVXDSOC-VOTSOKGWSA-N 294.307 0.477 0 40 CCAB CCNC(=O)NC(=O)COC(=O)c1cccnc1SC 3452351 KXBUYXWILWDCOB-UHFFFAOYSA-N 297.336 0.806 0 40 CCAB Cc1cc(C(=O)NCCC(=O)NC2CCCC2)n(C)n1 64803454 YOONPYWMBTZXSD-UHFFFAOYSA-N 278.356 0.907 0 40 CCAB Cc1cc(C)n(CC(=O)N2CC[C@](C)(C(=O)O)C2)n1 62914038 FGKJAVDYVONWFQ-ZDUSSCGKSA-N 265.313 0.823 0 40 CCAB O=C(c1n[nH]c2c1CCC2)N1CCC2(CC1)OCCO2 49679084 SGGRPVNHXJSMRA-UHFFFAOYSA-N 277.324 0.878 0 40 CCAB COCCN1CCN([C@@H](C)C(=O)NCC(F)(F)F)CC1 69840366 IJFPUJSDGADKOT-JTQLQIEISA-N 297.321 0.317 0 40 CCAB COc1ccc(CNCCNC(=O)c2nonc2N)cc1 4488612 SBLNXYYZESKDPD-UHFFFAOYSA-N 291.311 0.180 0 40 CCAB CC(C)(C)N1C[C@H](NS(=O)(=O)c2cccnc2)CC1=O 80786461 WDPDXCSZXBCWSA-SNVBAGLBSA-N 297.380 0.759 0 40 CCAB COc1ccc(C(=O)NCC(=O)NC(C)C)cc1 8165512 XAXOVLXONSNPKX-UHFFFAOYSA-N 250.298 0.950 0 40 CCAB C[C@@H]1CN(C(=O)NCCCN2C(=O)CCC2=O)C[C@@H](C)O1 71879908 ZMYLSNRRLKASJB-GHMZBOCLSA-N 297.355 0.344 0 40 CCAB CNC1CCN(C(=O)C2(N)Cc3ccccc3C2)CC1 97228953 REEIBFNBUDNMMK-UHFFFAOYSA-N 273.380 0.693 0 40 CCAB C[C@@H]1CN(C[C@H](O)c2cccc(Cl)c2)C[C@H](C(N)=O)O1 89496833 QDBSRRYYZQYPOA-JIMOISOXSA-N 298.770 0.948 0 40 CCAB CCS(=O)(=O)Nc1cccc(C(=O)N2CCOCC2)c1 29511356 XMSSDVZVGXQZAI-UHFFFAOYSA-N 298.364 0.921 0 40 CCAB CC(C)c1nnc(NC(=O)[C@H]2CNC(=O)N2)s1 89893809 VVQAPEVVTJXKMW-RXMQYKEDSA-N 255.303 0.281 0 40 CCAB CC(=O)N1CCC[C@@H](c2ncc(C(N)=O)c(C)n2)C1 72351988 ICQKJXQAKKJDEV-SNVBAGLBSA-N 262.313 0.610 0 40 CCAB O=C(O)CCc1cccc(S(=O)(=O)N2CCOCC2)c1 32182228 ZLIAHTKIBKUBAQ-UHFFFAOYSA-N 299.348 0.725 0 40 CCAB Cc1cnn(Cc2nc(Cc3noc(C)n3)no2)c1 78774027 WLSSOAQNWIWYJN-UHFFFAOYSA-N 260.257 0.905 0 40 CCAB CCOC(=O)C1=C[C@@H](O[C@@H](C)CC)[C@H](NC(C)=O)[C@@H](N)C1 77287098 DVWBSYTVGZEABZ-OLRMPSLUSA-N 298.383 0.895 0 40 CCAB in-vitro O=C1CCC[C@H]2N=C(CN3CCNCC3)S[C@H]12 36644196 MIFLNDNORWSCHY-SKDRFNHKSA-N 253.371 0.527 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)CCc1nc2ncccc2[nH]1 85432547 CXDUITOLQPVKJW-JTQLQIEISA-N 287.323 0.367 0 40 CCAB Cn1cc(C(=O)N2CC(COc3ccccc3)C2)nn1 225560342 GAQOAFKTBDFVHE-UHFFFAOYSA-N 272.308 0.966 0 40 CCAB C[C@@H](NC(=O)NCCc1cnn(C)c1)[C@H]1CCCO1 46971933 PNAPQTTZZRIFJM-ZYHUDNBSSA-N 266.345 0.829 0 40 CCAB COCCNC(=O)[C@@H](C)n1ncc2c1c(C)nn2C 40714964 UOCSGWDKVPDQAA-SECBINFHSA-N 265.317 0.402 0 40 CCAB NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1 85389747 MILMEXDBYUNRPZ-UHFFFAOYSA-N 265.338 0.815 0 40 CCAB C[C@H]1CCO[C@H]1C(=O)N1CCC(n2ccnn2)CC1 96487038 PYAHYGOOEQRKRB-CMPLNLGQSA-N 264.329 0.867 0 40 CCAB CC[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1O 330510603 QKXVCPMPTAYLSU-KBPBESRZSA-N 284.400 0.718 0 40 CCAB FC(F)Oc1nccnc1N1CCN([C@H]2CCNC2)CC1 333527737 LSKRXHVAWGDHPZ-JTQLQIEISA-N 299.325 0.562 0 40 CCAB COCC(=O)N1C[C@@H]2C[C@H]1C(=O)N(C)c1ccccc1O2 96111718 NJGDFJDVZFQLEM-JQWIXIFHSA-N 290.319 0.658 0 40 CCAB biogenic,in-vitro CNC(=O)C[C@@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2O1 96215035 UYTVHKKOLRIJKM-MELADBBJSA-N 275.352 0.807 0 40 CCAB COCC(=O)NC[C@H]1CCC[C@]2(CCN(C(C)=O)C2)O1 96206078 NGOQUISGCAQXKJ-TZMCWYRMSA-N 284.356 0.309 0 40 CCAB O=S(=O)(NC[C@@H](O)CN1CCCC1)C1CCCCC1 96428156 UXXHSZFUMWUEPV-GFCCVEGCSA-N 290.429 0.695 0 40 CCAB Cn1nccc1C(=O)N1CCO[C@H](c2cnccn2)C1 257341044 ZIPQMGQTQAOCIX-LBPRGKRZSA-N 273.296 0.424 0 40 CCAB CCc1nc(C)c(CN2CCO[C@](C)(C(N)=O)C2)[nH]1 257274343 NKPWKDAOCYUZLI-ZDUSSCGKSA-N 266.345 0.357 0 40 CCAB O=c1ccc(C2CC2)nn1CC1CN([C@@H]2CCC[C@@H]2O)C1 585602729 NYRACYZRVLGELL-CABCVRRESA-N 289.379 0.966 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)Cc2ccc(C)o2)[C@@H]1O 585290419 CBVVSQKFYSOSOB-UPJWGTAASA-N 255.314 0.795 0 40 CCAB CCOC(=O)N1CCN(Cc2noc(C)n2)CC1 45914616 DSPUCFLPCYTJRF-UHFFFAOYSA-N 254.290 0.652 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)CN(C)S(C)(=O)=O 48262338 QVBBCUSHGWWBFJ-VIFPVBQESA-N 274.342 0.218 0 40 CCAB Cc1nc(S(=O)(=O)NC[C@H]2CCCCN2)cn1C 50253460 BBFWMEQOJSJTQU-SNVBAGLBSA-N 272.374 0.149 0 40 CCAB O=C1C[C@H](NS(=O)(=O)Cc2ccccc2)CN1C1CC1 74803334 APNLSPAMBKBYDT-LBPRGKRZSA-N 294.376 0.869 0 40 CCAB CN(C)C[C@@H]1COCCN1C(=O)c1cc(C2CC2)on1 85470259 SGUBLIAHWXGUJD-LLVKDONJSA-N 279.340 0.955 0 40 CCAB Cn1nc2c(c1CN[C@H]1C(=O)NCC1(C)C)CSCC2 895323522 DAIJSGBJOSSKNN-LBPRGKRZSA-N 294.424 0.824 0 40 CCAB O=C(Nc1cccs1)N1CC[C@H](N2C(=O)CNC2=O)C1 585331674 RTJCNVGFTXDQPT-QMMMGPOBSA-N 294.336 0.906 0 40 CCAB Cc1nnc(N2CC(NC(=O)N3CCOCC3)C2)s1 1888844156 RIZYDFSMWMZMGX-UHFFFAOYSA-N 283.357 0.077 0 40 CCAB Cn1cccc1-c1noc(CNS(=O)(=O)C2CC2)n1 225768120 YMIOJTCPLVOWGI-UHFFFAOYSA-N 282.325 0.657 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1cc2ccccc2[nH]1 5492371 FNCWPLNMVYZAHF-UHFFFAOYSA-N 287.275 0.877 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(Cc2cnn(C)c2)CCO1 19746864 IZWZIEJMAAETDM-CYBMUJFWSA-N 266.345 0.099 0 40 CCAB Cc1ccc(O[C@H]2CCN(S(=O)(=O)C3CC3)C2)nn1 225431951 NIRASOLKROUWKV-JTQLQIEISA-N 283.353 0.730 0 40 CCAB Cc1nc(CN2CCO[C@H](C(=O)N3CCCCC3)C2)no1 1888910346 GTPMDHVWENITFU-LBPRGKRZSA-N 294.355 0.591 0 40 CCAB NC(=O)Cn1ccn(Cc2ccc(Cl)cc2)c(=O)c1=O 20488681 KWENBIAQEUOXHA-UHFFFAOYSA-N 293.710 0.197 0 40 CCAB O=C1CC[C@@H](N2Cc3cccc(F)c3C2=O)C(=O)N1 1857523837 CRERMPWPVMFLPT-SECBINFHSA-N 262.240 0.587 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)C1=NN(C)C(=O)CC1 35174745 VIWWFWUNSXBSJK-JTQLQIEISA-N 283.328 0.299 0 40 CCAB O=C(CN1CCOCC1)N1CCCC[C@@H]1c1cc[nH]n1 72385593 FUPNISLMXRSKRJ-CYBMUJFWSA-N 278.356 0.796 0 40 CCAB COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)[C@H]1CC1(C)C 2056224948 HZISNXLGYNDSSX-HFAKWTLXSA-N 280.368 0.786 0 40 CCAB COc1cnc(O[C@H]2CCN(Cc3nnco3)C2)nc1 2087130939 WCTHWLDVXXYFPY-VIFPVBQESA-N 277.284 0.522 0 40 CCAB CCN1C(=O)N(CC)[C@@]2(O)c3ccccc3C(=O)[C@]12O 1031463 UZQLHOBYWLWLHC-ZIAGYGMSSA-N 276.292 0.494 0 40 CCAB CC(=O)N1C[C@H]2OCC(=O)N(Cc3csc(C)n3)[C@@H]2C1 2055750929 NVBSDFVNTYNUAG-VXGBXAGGSA-N 295.364 0.410 0 40 CCAB O=C(C1CN(c2ncnc3[nH]ccc23)C1)N1CCOCC1 2298047906 HPNKFACPSNTALZ-UHFFFAOYSA-N 287.323 0.253 0 40 CCAB O=C(Cn1nc2n(c1=O)CCCCC2)Nc1nncs1 30611503 RKKVFJKYGMZULI-UHFFFAOYSA-N 294.340 0.261 0 40 CCAB Cc1ccc(C(=O)NCCCNS(C)(=O)=O)c(C)c1 40497043 OPNPROKFURYHJB-UHFFFAOYSA-N 284.381 0.973 0 40 CCAB O=c1c2ccccc2nnn1CCN1CCOCC1 20445434 KUUONTLWXNCJHO-UHFFFAOYSA-N 260.297 0.124 0 40 CCAB CC(C)C(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 40516631 LWRQMJQKQCAMFO-SNVBAGLBSA-N 262.375 0.573 0 40 CCAB COC(=O)CNC(=O)COC(=O)c1ccccc1Cl 2664833 KGMSKWXUMBIKSQ-UHFFFAOYSA-N 285.683 0.786 0 40 CCAB CN1N=C(C(=O)N2CCO[C@H]3CCCC[C@H]32)CCC1=O 46493804 PFGYLURXQCNJCA-NEPJUHHUSA-N 279.340 0.765 0 40 CCAB C[C@H](NCCCS(N)(=O)=O)[C@@H](C)n1cccn1 78789637 BLKGFFWQBGQNPE-VHSXEESVSA-N 260.363 0.101 0 40 CCAB CNc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 79094706 LOXYHDWRTMEAOY-UHFFFAOYSA-N 274.317 0.888 0 40 CCAB O=C(NCc1cn2ccccc2n1)c1ccc(=O)[nH]c1 22024432 AHCWACAEKGLRSN-UHFFFAOYSA-N 268.276 0.953 0 40 CCAB CCc1cccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)c1 57992748 PJANWOGVIMADRJ-GFCCVEGCSA-N 292.335 0.883 0 40 CCAB CC(C)CN1CCO[C@@H](CNC(=O)c2ccc[nH]c2=O)C1 22693675 LLBJJAXBYJQCEW-LBPRGKRZSA-N 293.367 0.462 0 40 CCAB COC[C@]1(CNCC2CCCC2)C[C@H](O)[C@H](O)C1 107283870 UKKNVSASWCTEOB-WDNDVIMCSA-N 257.374 0.915 0 40 CCAB biogenic,in-vitro OCCN1CCN(c2ncnc3ccccc23)CC1 24339980 SSGUIYWIGMULGF-UHFFFAOYSA-N 258.325 0.744 0 40 CCAB O=C(NC[C@@H]1COC2(CCCC2)O1)[C@H]1C[C@H]1[N+](=O)[O-] 108160847 DWMJNZFATDCOOM-KXUCPTDWSA-N 270.285 0.454 0 40 CCAB Cc1csc(=O)n1CCC(=O)NC[C@@H]1CCCO1 27396600 NVLGRMABYRNJSS-JTQLQIEISA-N 270.354 0.904 0 40 CCAB Nc1nccnc1C(=O)Nc1nc(-c2ccco2)n[nH]1 12753974 KYASXTMCIKOMBA-UHFFFAOYSA-N 271.240 0.689 0 40 CCAB NC(=O)[C@H]1COCCN1CCN1CCCc2ccccc21 92229224 CQLIAEBGSNXGSZ-OAHLLOKOSA-N 289.379 0.625 0 40 CCAB CNC(=O)[C@H](C)NC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 58196671 RWRFAOLXPBTXGQ-QWRGUYRKSA-N 297.399 0.522 0 40 CCAB CNC(=O)NC(=O)CN1CC[C@H](c2ccc(OC)cc2)C1 58179847 FFVXYQXSIJETLR-LBPRGKRZSA-N 291.351 0.940 0 40 CCAB CCOCCCNC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 58282469 ROZJDSSRKYJJCL-GWCFXTLKSA-N 286.397 0.983 0 40 CCAB Nc1ccccc1C(=O)NCCCNC(=O)c1cnccn1 10313773 LBOOLUKHRQGZDZ-UHFFFAOYSA-N 299.334 0.609 0 40 CCAB CC1CCN(C[C@H](O)CN2CCCNCC2)CC1 64875847 FTEKYCRSJZGNEE-CQSZACIVSA-N 255.406 0.375 0 40 CCAB O=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CCCO1 13068524 CLINSKGSYJSWNQ-NSHDSACASA-N 259.269 0.780 0 40 CCAB O=C(Cc1ccc2c(c1)CCO2)N[C@@H]1CCCNC1=O 49499675 OPIBQYBUYLIWQO-GFCCVEGCSA-N 274.320 0.559 0 40 CCAB C[C@H]1CN(C(=O)COc2ccc(C(N)=O)cc2)C[C@H](C)O1 6290430 BYOBHYXQFCPYIV-QWRGUYRKSA-N 292.335 0.800 0 40 CCAB Cc1ncncc1C(=O)NCCN1C[C@H](C)O[C@@H](C)C1 65449463 ZSFHDUAKERREGY-QWRGUYRKSA-N 278.356 0.624 0 40 CCAB Cc1cc(C(=O)N2CCN(CC(C)(C)O)CC2)no1 70942781 WLRZCZKKJGTXDX-UHFFFAOYSA-N 267.329 0.512 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(N)s1 6649690 MXYGOTDRAJJOGT-BYPYZUCNSA-N 275.359 0.447 0 40 CCAB CC(C)n1c(=O)c2ccccc2n(CC(N)=O)c1=O 6776567 UOTHABBPMLGFBM-UHFFFAOYSA-N 261.281 0.229 0 40 CCAB C[C@H](c1cccnc1)N(C)CC(=O)N1CCNC1=O 93227176 CEUGXJWUOOAEOR-SNVBAGLBSA-N 262.313 0.626 0 40 CCAB COC(=O)[C@H]1CCN(Cc2cc(C)on2)[C@@H](C(=O)OC)C1 96002354 RKKYFMOJEWXLCL-CMPLNLGQSA-N 296.323 0.910 0 40 CCAB CC(C)(C)OC(=O)N1CCN(CC(N)=S)CC1 17112841 PZMRLAGHAAUVBF-UHFFFAOYSA-N 259.375 0.825 0 40 CCAB CCOC(=O)CN(CC1CC1)C(=O)CSCC(N)=O 71853426 ISSXAKBUQBKBIG-UHFFFAOYSA-N 288.369 0.007 0 40 CCAB Cc1cc(F)ccc1CCNC(=O)[C@H]1C[C@@H](O)CN1 94956128 AEKAVOHWUBCTKW-CHWSQXEVSA-N 266.316 0.516 0 40 CCAB C[C@H]1C[C@H](N2CCn3c(nnc3C3CC3)C2)C(=O)O1 84685986 IMLOENGYJQZLON-WPRPVWTQSA-N 262.313 0.675 0 40 CCAB COC1(C)CN(C(=O)[C@H](C)NC(=O)c2ccoc2)C1 95453051 RTWQXSOAECUTQI-VIFPVBQESA-N 266.297 0.645 0 40 CCAB CN(Cc1ccoc1)C(=O)CC[C@H]1NC(=O)NC1=O 97915171 LVEXPGFDKGGZEQ-SECBINFHSA-N 265.269 0.226 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)NCc2ccccn2)C1 89954654 ARUUAIKUYRCQMW-CYBMUJFWSA-N 276.340 0.892 0 40 CCAB O=C(CCN1CCNCC1)N1CCc2ccccc21 20270090 QYDDORAEIXQHSM-UHFFFAOYSA-N 259.353 0.871 0 40 CCAB O=C(CCC(=O)N1CCOCC1)NCCc1ccccc1 33019389 GXPBXBMSTBHSAS-UHFFFAOYSA-N 290.363 0.984 0 40 CCAB CCOC(=O)c1csc(=O)n1Cc1ncnn1C 128029441 DXBUHUZFPOMEFO-UHFFFAOYSA-N 268.298 0.263 0 40 CCAB O=C1CCSC[C@@H](C(=O)Nc2cccnc2)N1 75171295 OHQKTDRQBJGTKC-VIFPVBQESA-N 251.311 0.642 0 40 CCAB O=C(O)c1cc(-n2cnnc2)cc(-n2cnnc2)c1 70461766 QGVNFNQIARDEPW-UHFFFAOYSA-N 256.225 0.546 0 40 CCAB C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CN 79419987 FAGSXCQYWCGBOP-VIFPVBQESA-N 257.334 0.413 0 40 CCAB COC(=O)CNC(=O)[C@]1(C)Oc2ccc(C)cc2NC1=O 40808699 KRFUXYKOYRJCOS-AWEZNQCLSA-N 292.291 0.374 0 40 CCAB C[C@@H]1CCC[C@@H](C)N1C(=O)N1CCn2c(nn(C)c2=O)C1 95460036 FUIOJXUQCPNYJV-GHMZBOCLSA-N 293.371 0.780 0 40 CCAB Cc1nnn2c1COC[C@@H](CNCc1cnn(C)c1)C2 96061112 RBTGJBSWKLXHOX-LBPRGKRZSA-N 276.344 0.256 0 40 CCAB CC(=O)N1CCC2(C1)CN(S(=O)(=O)c1ccccc1)C2 96202629 YOISZITUVDIAOB-UHFFFAOYSA-N 294.376 0.930 0 40 CCAB CC(=O)N1CCO[C@@H]2CN(CC3CCOCC3)CC[C@@H]2C1 96094342 KRKZWUWYTKQGKT-HZPDHXFCSA-N 296.411 0.982 0 40 CCAB Cc1noc([C@]23COC[C@H]2CN(c2ncccn2)C3)n1 96205837 BVKXPKXNFBAWKL-ZWNOBZJWSA-N 273.296 0.572 0 40 CCAB CNC(=O)C1=NO[C@]2(CCN(Cc3cccnc3)C2)C1 96074486 WBGXBJOFICTSGI-CQSZACIVSA-N 274.324 0.548 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)Cn2nc(C)cc2C)[C@H]1O 257220824 DMHXIWHENAJAKQ-YRGRVCCFSA-N 281.356 0.545 0 40 CCAB CCn1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)cn1 43644576 BOTLAFCPNVDMGV-VIFPVBQESA-N 286.357 0.459 0 40 CCAB O=C(c1cnn2cccnc12)N1CCOC[C@@H]1c1ccn[nH]1 257318711 VPASQNMDKUGYAF-GFCCVEGCSA-N 298.306 0.666 0 40 CCAB CN1C[C@H](CO)CC12CN(C(=O)[C@@H]1CCCS1)C2 585093769 FAMQIXYKJSGHSV-MNOVXSKESA-N 270.398 0.407 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)CC(F)(F)F 46889843 UJOKUCQCNAWKME-QMMMGPOBSA-N 254.252 0.776 0 40 CCAB CCOCCO[C@@H](C)C(=O)N[C@@H]1CCCCNC1=O 56296172 IHBPRZAZTWAYOG-WDEREUQCSA-N 272.345 0.213 0 40 CCAB COCc1cccc(NC(=O)c2cn(CC(=O)O)nn2)c1 90718883 PZSJDZXONVNPGN-UHFFFAOYSA-N 290.279 0.761 0 40 CCAB COc1cccc(CC(=O)N2CCOC[C@H]2C(=O)O)c1 88374120 YVXKVIBQJDNPDH-LBPRGKRZSA-N 279.292 0.550 0 40 CCAB NS(=O)(=O)C[C@H]1CCCN1C(=O)NC1CCCCC1 95942733 NBVOEURSRCOESM-LLVKDONJSA-N 289.401 0.782 0 40 CCAB CCOC(=O)c1cc(OCCN)cc(C(=O)OCC)n1 114025115 IJOQALBJWVNDJJ-UHFFFAOYSA-N 282.296 0.773 0 40 CCAB Cc1cnc2n(c1=O)[C@@H](CC(=O)NC1CC1)CS2 14032339 UDLFTJIYJCWELD-VIFPVBQESA-N 265.338 0.867 0 40 CCAB CN(C)S(=O)(=O)N1CCOc2ccc(F)cc2C1 362971133 ZAVJTZKLYXZRFR-UHFFFAOYSA-N 274.317 0.827 0 40 CCAB O=C(CN1C(=O)[C@@H]2CCCN2c2ncccc21)NC1CC1 19346582 AWBSBSQDDDBAQQ-LBPRGKRZSA-N 286.335 0.676 0 40 CCAB COCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1 35670829 BDEVJIJWKNUXST-UHFFFAOYSA-N 289.309 0.405 0 40 CCAB Cn1ccnc1N1CCN(C(=O)[C@@H]2CCOC2)CC1 265773652 PENUFOSBVOMHHK-LLVKDONJSA-N 264.329 0.105 0 40 CCAB Cn1c(=O)c2c(nc(CC3CCCC3)n2C)n(C)c1=O 13284680 SULCDSJHCRJOLW-UHFFFAOYSA-N 276.340 0.703 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@@H]2C1=O 1565554702 DTPJPLLFZWYWQK-STQMWFEESA-N 294.395 0.864 0 40 CCAB O=C1CCC(=O)N1CCCCCCN1C(=O)CCC1=O 1589641 PBFKSBAPGGMKKJ-UHFFFAOYSA-N 280.324 0.845 0 40 CCAB in-vitro C[C@H](NC(=O)Nc1cccc(C(=O)O)c1)C(=O)O 4062086 XFNWPPOXNGUANY-LURJTMIESA-N 252.226 0.979 0 40 CCAB biogenic CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C 390380 NUDRMKKGWQNSKK-UHFFFAOYSA-N 293.371 0.861 0 40 CCAB CC(=O)Nc1ccc(-c2nnn(CC(N)=O)n2)cc1Cl 1344397 HFHRNPNJPYTDNP-UHFFFAOYSA-N 294.702 0.437 0 40 CCAB C[C@@H](NC(=O)C(C)(C)C)C(=O)NCCCn1ccnc1 78617830 SGKUCYUMKAWZNR-LLVKDONJSA-N 280.372 0.940 0 40 CCAB Cc1nc(N2CCN(CCCO)CC2)c2cc[nH]c2n1 79047591 HCHSKNVVYWRTRB-UHFFFAOYSA-N 275.356 0.771 0 40 CCAB O=C(NCc1ccccn1)C(=O)NCc1ccco1 2477699 KDIXHQOYEICBBV-UHFFFAOYSA-N 259.265 0.607 0 40 CCAB CCC(Nc1ccccc1N)=C1C(=O)NC(=O)NC1=O 3894090 FAPZLUOUAOROIU-UHFFFAOYSA-N 274.280 0.711 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1C1[C@H]3C4C5[C@@H]3C2[C@@H]5[C@H]41 102845226 FRSICVXYVAHOIH-PPWLQNARSA-N 279.299 0.648 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)NCCCn2cncn2)C1 41630180 BFXOAXVAXMVIFV-LLVKDONJSA-N 287.389 0.235 0 40 CCAB C[C@H]1CN(CC(=O)N2CCO[C@H](C)C2)[C@H](C)CO1 105761211 NKULDUXJYMCAGB-UTUOFQBUSA-N 256.346 0.343 0 40 CCAB COc1ccc(/C=C2\NC(=O)N(CC(=O)O)C2=O)cc1 26470092 XMXQLRKCBAWJOQ-POHAHGRESA-N 276.248 0.673 0 40 CCAB OC[C@@H]1CCCN1c1cc(N2CCCOCC2)ncn1 72276206 UVTJPAPPPHQPMT-LBPRGKRZSA-N 278.356 0.664 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2CO)cc1 34614674 RBSLQBNFZCEBJT-GHMZBOCLSA-N 271.338 0.111 0 40 CCAB CONC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 25825043 CZYBETYOZMNBNZ-UHFFFAOYSA-N 289.291 0.614 0 40 CCAB CN1C(=O)C(CC(=O)N2CCCCCC2)C(=O)N(C)C1=O 3282651 WJRSQBRVKLZGEL-UHFFFAOYSA-N 295.339 0.446 0 40 CCAB COC(=O)N1N=C2NC[C@@](O)(c3ccccc3)[C@H]2C1=O 100918463 DHGSCKNFDQJEAM-NOZJJQNGSA-N 275.264 0.016 0 40 CCAB C[C@H](Sc1nc2ncccn2n1)C(=O)NC1CC1 10073951 GIWUHDZTLIPJJD-ZETCQYMHSA-N 263.326 0.884 0 40 CCAB C[C@@H](NC(=O)c1cccc(-n2cnnn2)c1)[C@@H]1CCCO1 27859355 AFTXYVCUJMMRFZ-MFKMUULPSA-N 287.323 0.960 0 40 CCAB Cc1cc(NC(=O)C(=O)N2CCOC(C)(C)C2)no1 58420489 RJXCLSZHADOPBW-UHFFFAOYSA-N 267.285 0.559 0 40 CCAB CCn1nccc1CN(C)S(=O)(=O)c1cnn(C)c1C 36611068 LNBXICLFEXKSFG-UHFFFAOYSA-N 297.384 0.766 0 40 CCAB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)NCC1CC1 69597813 ADKLQASUSHEHCD-GJZGRUSLSA-N 293.411 0.988 0 40 CCAB Cn1ncc2c(N3CCC[C@H](Cn4cncn4)C3)ncnc21 69630254 ARAYSFQBRVFLGA-NSHDSACASA-N 298.354 0.871 0 40 CCAB CC(C)N(C(=O)CN1CCN(CCO)CC1)C1CCCC1 69780276 LRTMDXKHCAMIIU-UHFFFAOYSA-N 297.443 0.776 0 40 CCAB COCCN1CCN(CCCS(C)(=O)=O)C[C@H]1C 69818814 NSRMEQINVCYESO-GFCCVEGCSA-N 278.418 0.074 0 40 CCAB CN(C)C[C@@H]1CN(C[C@H](O)COCc2ccco2)CCO1 69817644 DUVPWERGIYREQO-DZGCQCFKSA-N 298.383 0.420 0 40 CCAB O=C(c1cnc2ccccc2n1)N1CC(n2cncn2)C1 65504082 XNWBBUXHEKEGAI-UHFFFAOYSA-N 280.291 0.918 0 40 CCAB C[C@H](Sc1nccn1C)C(=O)N1CCNC1=O 7061374 ORWIXRZSHIDXDD-ZETCQYMHSA-N 254.315 0.453 0 40 CCAB COCCNS(=O)(=O)c1cn[nH]c1C(C)(C)C 95400396 CUHXDHGWIZTSTO-UHFFFAOYSA-N 261.347 0.632 0 40 CCAB CNC(=O)CCN1CCN(c2nncc3ccccc23)CC1 95978866 OINISLXMXFBOJH-UHFFFAOYSA-N 299.378 0.888 0 40 CCAB c1nc2c(c(N3CCO[C@@H](Cn4cncn4)C3)n1)CCC2 75128624 CVZRVCNIOUNKRB-LLVKDONJSA-N 286.339 0.462 0 40 CCAB C[C@H]1CN(C)CCN1[C@H](C(=O)NC(N)=O)c1ccccc1 89938902 ICOHVCDQERHHSL-AAEUAGOBSA-N 290.367 0.559 0 40 CCAB CCOc1ccc(CNC(=O)C(=O)NCCN(C)C)cc1 408706597 AEYIWAGATYNSNE-UHFFFAOYSA-N 293.367 0.379 0 40 CCAB CC1(C)O[C@@H]([C@H](O)CO)[C@H]([C@H]2COC(C)(C)O2)O1 4829159 UISOMPJTKIBFPF-IMSYWVGJSA-N 262.302 0.011 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCCC2)c1Br 218816101 BSFDESOLJGIUBA-UHFFFAOYSA-N 294.174 0.967 0 40 CCAB Cc1nc(N)n(CC(=O)NC2CCCC2)c(=O)c1C 72398101 KJTBUVZWTFEYBF-UHFFFAOYSA-N 264.329 0.501 0 40 CCAB CC(=O)NCCNC(=O)c1cn(-c2ccc(C)cc2)nn1 32485732 JCEAPZZXDIANJQ-UHFFFAOYSA-N 287.323 0.442 0 40 CCAB CNC(=O)C1CCN(C(=O)Nc2cc(C)on2)CC1 32860270 RESLEHKZLGTAHN-UHFFFAOYSA-N 266.301 0.973 0 40 CCAB O=C1OCC[C@@H]1N1CCN(c2nccs2)CC1 44894426 OFGKQZIJLPSAOG-VIFPVBQESA-N 253.327 0.581 0 40 CCAB O=C(c1cc(-c2ccco2)n[nH]1)N1CC(n2ccnn2)C1 225693452 RJPGRQJYJVLLRU-UHFFFAOYSA-N 284.279 0.958 0 40 CCAB O=C(Nc1ccccc1C(=O)O)N[C@@H]1CCS(=O)(=O)C1 40532925 CFQHITSWHRZXEX-MRVPVSSYSA-N 298.320 0.693 0 40 CCAB O=C(NCCCO)c1nnc2ccc(Cl)cc2n1 46088552 QGNOKAAYGZZWIZ-UHFFFAOYSA-N 266.688 0.790 0 40 CCAB Nc1ccc(N2CCCCC2=O)cc1S(N)(=O)=O 199747669 SWAWCHHMMNIJFR-UHFFFAOYSA-N 269.326 0.433 0 40 CCAB CCCS(=O)(=O)NC[C@@H](C)CN1CCN(C)CC1 96428379 DGMUWVUGATUOCK-GFCCVEGCSA-N 277.434 0.199 0 40 CCAB O=C1CO[C@@H]2CN(CC3CC3)C[C@H]2N1CC1CC1 96054262 HHTPFGWZSBLGSQ-CHWSQXEVSA-N 250.342 0.718 0 40 CCAB CN1CCN(Cc2cnc3n2CCN(CC2CC2)C3)CC1 96201085 ODLIJZVICQFWIO-UHFFFAOYSA-N 289.427 0.856 0 40 CCAB COc1cn(CC(=O)NCC2CCOCC2)c(C)cc1=O 96114238 PFYHYODKHMJGIA-UHFFFAOYSA-N 294.351 0.708 0 40 CCAB biogenic CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(OC)cc1 96522048 RCDPSHRAFSNHIO-VXGBXAGGSA-N 274.338 0.524 0 40 CCAB COCC[C@H]1CN(C(=O)c2ccncn2)Cc2ccnn21 247896433 UZGUBOGLUZPZDY-LBPRGKRZSA-N 287.323 0.907 0 40 CCAB CCc1nc(C)c(CN2CC[C@@H]3NC(=O)CO[C@H]3CC2)[nH]1 257341013 ZILWNGYULCVBFP-AAEUAGOBSA-N 292.383 0.760 0 40 CCAB CN(C(=O)COc1ccccc1)[C@@H]1CC[C@@H](O)[C@@H]1O 257305201 SOWFCLIGNFVUKU-YRGRVCCFSA-N 265.309 0.408 0 40 CCAB CNC(=O)CN1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1 257262896 LNNCGSJWKIIXMI-ZFWWWQNUSA-N 278.352 0.637 0 40 CCAB Cc1cc(CN2CCC[C@H](NS(C)(=O)=O)C2)no1 76949969 GPIAFXHMXBRWGJ-JTQLQIEISA-N 273.358 0.497 0 40 CCAB O=C(N[C@@H]1CCN(c2nccn3cnnc23)C1)c1ccno1 575605928 ICWAFLLAUBPNDZ-SECBINFHSA-N 299.294 0.121 0 40 CCAB CC(C)C(=O)N1Cc2ccnn2[C@@H](CN(C)C)C1 585095156 GKVJPKSNDZEZNG-LBPRGKRZSA-N 250.346 0.984 0 40 CCAB O=S(=O)(NC[C@@H]1CCOC1)N1CCCCCC1 45743125 HKXUPDZHGXZGCW-NSHDSACASA-N 262.375 0.733 0 40 CCAB O=C(NC1CCN(c2cnsn2)CC1)[C@@H]1CCOC1 1565522149 SRRBCVCDPMVAOT-SECBINFHSA-N 282.369 0.660 0 40 CCAB C[C@@H](C(=O)NC[C@@H](C)N1C[C@@H](C)O[C@H](C)C1)n1cncn1 106056234 IUPVXRIKMOYUJE-LPWJVIDDSA-N 295.387 0.453 0 40 CCAB C[C@H](N[C@@H](C)c1cnn(C)c1)C(=O)N1CCOCC1 89588495 RPMPTRVJYCJWGF-QWRGUYRKSA-N 266.345 0.318 0 40 CCAB COC[C@H](O)CN1CCN(c2cccc(C)n2)C[C@@H]1C 110595563 QWLXABIVUXSADI-UONOGXRCSA-N 279.384 0.908 0 40 CCAB COC(=O)[C@]1(NC(=O)OC(C)(C)C)[C@@H]2CCNC[C@@H]21 214997771 QCKSRRFRMHGJEZ-ZDMBXUJBSA-N 270.329 0.662 0 40 CCAB CCn1c(=O)c2[nH]c(Cl)nc2n(C2CC2)c1=O 5386793 UGFVCSYRQPRZJX-UHFFFAOYSA-N 254.677 0.895 0 40 CCAB CSCC(=O)Nc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1 5413533 PMYUBLMUAPPYLN-VHSXEESVSA-N 293.392 0.857 0 40 CCAB biogenic,in-vitro O=C(O)c1cc(S(=O)(=O)NC2CC2)ccc1O 13196960 YBLIDFFOGPLTMU-UHFFFAOYSA-N 257.267 0.531 0 40 CCAB O=C(O)CCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 169294267 DLYSCDMDBZFZGA-MPKXCIJOSA-N 251.282 0.882 0 40 CCAB CSCC[C@H](N)C(=O)N1CCC[C@H](Cn2ccnn2)C1 157943042 RIQFVNRKIRRFAN-RYUDHWBXSA-N 297.428 0.597 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C1CCOCC1 643585945 FSTDUTSQWUUEAQ-UPJWGTAASA-N 259.346 0.526 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC(c3ccn[nH]3)CC2)c1 72386238 QTNDPTDPZZPPDJ-UHFFFAOYSA-N 295.368 0.712 0 40 CCAB COc1ccc(-c2cc3c(=O)n(CC(N)=O)ncn3n2)cc1 21024299 KYUMVJGGSOXCLE-UHFFFAOYSA-N 299.290 0.052 0 40 CCAB COc1cccc(C(=O)Nc2nc3[nH]c(C)cc(=O)n3n2)c1 100650675 YABZDCMRPPMGJI-UHFFFAOYSA-N 299.290 0.987 0 40 CCAB O=C(Nc1nncs1)[C@H]1CC(=O)N(CC2CC2)C1 40508661 GGJXUDDMKWLFOJ-QMMMGPOBSA-N 266.326 0.735 0 40 CCAB CNC(=O)[C@H](C)S(=O)(=O)Cc1ccccc1F 40528430 ZKXSLACKOKAUDI-QMMMGPOBSA-N 259.302 0.875 0 40 CCAB O=C(c1cnccn1)N1CCC[C@@H](C(=O)N2CCCC2)C1 329858 IMXAHKFBIJGBDI-GFCCVEGCSA-N 288.351 0.951 0 40 CCAB Cc1cc(C(=O)NCC(=O)NCc2ccco2)no1 52568582 KRONNHXJXVWKBW-UHFFFAOYSA-N 263.253 0.622 0 40 CCAB Nc1nc(Cl)nc2c1ncn2[C@@H]1CC[C@H](CO)O1 1614296 FNLILOONPKMGST-RITPCOANSA-N 269.692 0.732 0 40 CCAB C[C@H]1CN(Cc2cnn(C)c2)CCN1C[C@@H](C)O 78766590 FSVUEIGVUHCWJE-NWDGAFQWSA-N 252.362 0.307 0 40 CCAB N[C@@H](CCSCc1ccccc1)C(=O)NCC(=O)O 2045609 AZESVJRWYRJDAN-NSHDSACASA-N 282.365 0.838 0 40 CCAB CC(C)(C)c1nccc(NC[C@@H](O)CN2CCOCC2)n1 79016470 KJSMMYQLYOLABL-GFCCVEGCSA-N 294.399 0.879 0 40 CCAB Cc1c(NC(=S)NC(=O)c2ccnn2C)cnn1C 2741198 PHIABYIPQUJASW-UHFFFAOYSA-N 278.341 0.589 0 40 CCAB OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O 4916271 PGEULCIODBNODW-ACZMJKKPSA-N 270.676 0.120 0 40 CCAB O=C(CN1CSCC1=O)NCc1ccc2c(c1)OCO2 7911733 YVSWIDMGYYMRFS-UHFFFAOYSA-N 294.332 0.564 0 40 CCAB NC(=O)CN1CCCN(Cc2ccc(F)cc2)CC1 22849754 HGUWJNSCUIKHLW-UHFFFAOYSA-N 265.332 0.819 0 40 CCAB COC(=O)[C@@H](C)OC(=O)Cc1n[nH]c(=O)c2ccccc12 12399970 MMTUCEUAVKLZIH-MRVPVSSYSA-N 290.275 0.570 0 40 CCAB O=C(Cn1cncn1)N1CCN(c2ccc(F)cc2)CC1 3131354 TZRZUYQDFDEMGD-UHFFFAOYSA-N 289.314 0.766 0 40 CCAB CCC(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1 1424563 TZZISAVRCXHQMS-UHFFFAOYSA-N 267.373 0.729 0 40 CCAB COc1ccc(CNCCNC[C@H](C)O)c(OC)c1 22076152 XDVAUBXBCYEKDE-NSHDSACASA-N 268.357 0.764 0 40 CCAB OC[C@@H](O)CSc1nc2c3ccccc3ncn2n1 58158963 MDOQWCVUFXSZCD-MRVPVSSYSA-N 276.321 0.723 0 40 CCAB O=C(N=c1[nH]c2ccccc2[nH]1)c1cccc[n+]1[O-] 44944055 XNRJDULJVWIETI-UHFFFAOYSA-N 254.249 0.871 0 40 CCAB C[C@H]1CCCC[C@H]1OCCN1CCN(CC(N)=O)CC1 46054739 XVZCOVYACBUQPY-UONOGXRCSA-N 283.416 0.685 0 40 CCAB Cc1ncccc1NC(=O)[C@H]1COC[C@H]2CNC[C@H]21 306136570 PXGGARVTJQIGSN-UTUOFQBUSA-N 261.325 0.811 0 40 CCAB CCOc1ccnc(N2CCN(CCOC)CC2)n1 69658921 FFGILSMFKKSORK-UHFFFAOYSA-N 266.345 0.644 0 40 CCAB COCCN(CCOC)C(=O)CCn1ccnc1 13148712 KCIKYKCTDJSTPI-UHFFFAOYSA-N 255.318 0.395 0 40 CCAB CC(=O)NCCNC[C@]1(O)CCCN2CCCC[C@@H]21 63872266 NOVGKOIGTBNZDU-ZIAGYGMSSA-N 269.389 0.092 0 40 CCAB O=C(NCc1cccnc1)C(=O)NCc1ccco1 4116537 DTXASQJPPBEPGC-UHFFFAOYSA-N 259.265 0.607 0 40 CCAB NC(=O)c1sc(=S)n(CCN2CCOCC2)c1N 13690317 PGWLMBFIUFYJSR-UHFFFAOYSA-N 288.398 0.292 0 40 CCAB CCOCCSc1nnnn1C[C@H]1CCCO1 70703813 UAIHQEQYMJNPIC-SECBINFHSA-N 258.347 0.981 0 40 CCAB Cn1c(=O)c2[nH]c(NCc3ccco3)nc2n(C)c1=O 4689175 BAQQTRPUKDTFPY-UHFFFAOYSA-N 275.268 0.165 0 40 CCAB C[C@@H]1Cc2ccccc2N1CCS(=O)(=O)CCC(N)=O 7587514 KKSCWQAAQIYIAC-LLVKDONJSA-N 296.392 0.728 0 40 CCAB CC[C@H](C)n1nccc1NC(=O)[C@@H](C)N1CCNC(=O)C1 69420094 HSGLYIYGRJUBPM-WDEREUQCSA-N 293.371 0.613 0 40 CCAB Cc1cnc(S(=O)(=O)CCn2cccn2)nc1 91574951 YSZLTABOZYGKMS-UHFFFAOYSA-N 252.299 0.455 0 40 CCAB COC[C@@H](C)NC(=O)NC[C@@H]1CCN(C2CC2)C1 71798658 NMROJNLAWKOSAF-MNOVXSKESA-N 255.362 0.805 0 40 CCAB c1cc(Oc2ccc3nnnn3n2)cc(-n2cncn2)c1 71914885 ZHZBLUMPWLJEMF-UHFFFAOYSA-N 280.251 0.892 0 40 CCAB CN1CCO[C@H](C(=O)N[C@@H](CCO)c2cccs2)C1 95445793 ZQSIGXWWOXUKFE-QWRGUYRKSA-N 284.381 0.618 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)CCNc1ncccn1 89937954 PZUMLRHGWFZSQP-NSHDSACASA-N 263.345 0.441 0 40 CCAB CCN1CCN(S(=O)(=O)c2c(C)noc2C)CC1 35074018 MZDBHQZZFRNXSN-UHFFFAOYSA-N 273.358 0.618 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C(=O)O 218603452 GXVJYWFLFXCNEP-YWVKMMECSA-N 273.285 0.118 0 40 CCAB O=S1(=O)C[C@@H](NCc2ccc(Cl)cc2)[C@@H](O)C1 37487321 KAWFPWMKCFUFLQ-MNOVXSKESA-N 275.757 0.588 0 40 CCAB Cc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1 218761171 LSNDKLCGJHSXSX-LLVKDONJSA-N 261.285 0.294 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218402658 VAVKNMQOGSZKHT-MCIONIFRSA-N 283.393 0.697 0 40 CCAB CN(C)c1cc(CC2CCN(CC(N)=O)CC2)ncn1 72363755 CAMQURDIXVRVCL-UHFFFAOYSA-N 277.372 0.282 0 40 CCAB CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)O1 75629602 MJDHNUNTWAOQPO-AXFHLTTASA-N 260.242 0.159 0 40 CCAB Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)NCCO)O2 40808655 CEMDUJFSJJQGIF-ZDUSSCGKSA-N 264.281 0.193 0 40 CCAB CC(C)OC(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O 45540529 YSZIYAYCCCJADT-CYBMUJFWSA-N 280.280 0.998 0 40 CCAB CN1CCC[C@@H]1CCN1CCC[C@H](n2cc(CO)nn2)C1 328768181 HXIHWCRDNRUSLM-CABCVRRESA-N 293.415 0.892 0 40 CCAB COC(=O)[C@H]1C[C@@H](O)CN1CCc1csc(C)n1 195578113 CRAXNGJSWKKUNJ-GHMZBOCLSA-N 270.354 0.602 0 40 CCAB COc1ccc(OCCS(=O)(=O)C[C@H](C)O)cc1 193171182 BWAYHJKQOQSOEJ-JTQLQIEISA-N 274.338 0.870 0 40 CCAB CN(C)C(=O)CN1CC[C@@H](N(C)C)[C@@H]1Cc1cccnc1 96200856 RLZPCIRJNARMRM-CABCVRRESA-N 290.411 0.717 0 40 CCAB CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2CC1CC1 96057872 AJIXDHGZBRMYPX-GZBFAFLISA-N 282.384 0.733 0 40 CCAB Cc1cccc([C@H](C)S(=O)(=O)C[C@@H](O)CO)c1 96452972 XRGOETPWDPQQOL-JQWIXIFHSA-N 258.339 0.824 0 40 CCAB CN1[C@H](Cn2cncn2)C[C@@H]2CN([C@@H]3CCOC3)CC[C@@H]21 96185628 FAPIYFIWZIVEGC-KBXIAJHMSA-N 291.399 0.462 0 40 CCAB O=C(O)C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O 96113670 YHNBLEYUWYJVMM-JTQLQIEISA-N 262.265 0.624 0 40 CCAB biogenic CC1(CNC(=O)[C@H]2CCN(c3cccnn3)C2)COC1 257329047 XIEFVPKBHWYCON-NSHDSACASA-N 276.340 0.456 0 40 CCAB Cc1c[nH]nc1C[C@@H]1CCCN(S(C)(=O)=O)C1 257248429 JDRLZJMAOFYMES-JTQLQIEISA-N 257.359 0.932 0 40 CCAB Cn1nccc1CCC(=O)N1CCOC[C@H]1c1ccn[nH]1 257334937 YHXVPUMYYYZQMR-ZDUSSCGKSA-N 289.339 0.676 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)Cn1cccn1 257250322 JMBAWYQDBJWXLT-LLVKDONJSA-N 275.312 0.515 0 40 CCAB O=C(O)[C@H]1CN(C(=O)/C=C/c2ccco2)CCO1 43700609 DKEGHCJTMXABLY-HMDXOVGESA-N 251.238 0.605 0 40 CCAB COc1cccc(CC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1 257264617 LVHGUKNNPRTBNE-ZIAGYGMSSA-N 278.352 0.371 0 40 CCAB CO[C@H]1CN(C(=O)/C=C/CN(C)C)C[C@H]1CC(=O)N(C)C 585290316 UYONDFRFIIDPNU-VWWYUBIBSA-N 297.399 0.056 0 40 CCAB COCCCNC(=O)c1nn(CC(F)(F)F)cc1N 685936381 UQJOPQFSXAITNY-UHFFFAOYSA-N 280.250 0.794 0 40 CCAB Cc1noc(C2CN(CC(=O)NC[C@@H]3CCCO3)C2)n1 49482610 RUQMRZLDBKWFSA-NSHDSACASA-N 280.328 0.072 0 40 CCAB CC[C@]1(C)NC(=O)N(CC(=O)O[C@H](C)C(C)=O)C1=O 57531256 MRHJYCVVFDVKCL-PELKAZGASA-N 270.285 0.228 0 40 CCAB NC(=O)c1coc(CN=c2[nH]cnc3c2CCCC3)n1 585098955 VXWOUXLVWYTXQD-UHFFFAOYSA-N 273.296 0.476 0 40 CCAB COc1ccc(CC(=O)NCCCO)cc1OC 19780793 JQXZFCGQDRLRIS-UHFFFAOYSA-N 253.298 0.745 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1CCS(=O)(=O)C[C@H]1N 142585063 POPSAHJDHHOFHE-SFYZADRCSA-N 264.347 0.026 0 40 CCAB COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1OC 5261011 VQRSVBFYTHVYJT-UHFFFAOYSA-N 277.328 0.889 0 40 CCAB COCC(=O)Nc1ccc(C(=O)Nn2cnnc2)cc1 14405736 JDMUWEQHTYYWEA-UHFFFAOYSA-N 275.268 0.247 0 40 CCAB Cn1cc(C(=O)NCc2nc(C3CCOCC3)no2)nn1 575607487 NLZYDKYQEFERLV-UHFFFAOYSA-N 292.299 0.022 0 40 CCAB O=C([C@H]1CN(c2cnccn2)CCO1)N1CCSCC1 1888835113 SHJNMJAPRCFPPC-LLVKDONJSA-N 294.380 0.257 0 40 CCAB Cc1nnc2c(N3CC[C@@H](N4CCOC4=O)C3)nccn12 853809990 RXZFEGFZYUBYSU-SNVBAGLBSA-N 288.311 0.464 0 40 CCAB O=C(Cn1cccn1)N1CC(Oc2cccnc2)C1 238831146 FXSVFKGSVXBSQQ-UHFFFAOYSA-N 258.281 0.568 0 40 CCAB CN(C(=O)COc1cccc(F)c1)[C@@H]1CCC[C@@H](O)[C@@H]1O 2037792049 AUJBJEZXCJTKSX-UMVBOHGHSA-N 297.326 0.937 0 40 CCAB C[C@@H]1C[C@H](O)[C@@H]2C(=O)[C@@H]3[C@H](O)CCC[C@H]3C(=O)[C@@H]2C1 2060993466 DBECWZVQGPGPSF-PRIZBSBVSA-N 266.337 0.939 0 40 CCAB COc1ccccc1CNC(=O)C(=O)Nc1ccon1 10326303 HAAKAVKRSIHNQO-UHFFFAOYSA-N 275.264 0.938 0 40 CCAB CN(C)C(=O)c1ncn2c1CC[C@@H](C(=O)NC1CCC1)C2 2055772022 RNGHHKQFWKSGDE-SNVBAGLBSA-N 290.367 0.816 0 40 CCAB Cc1cc(N2C[C@@H]3CN(S(C)(=O)=O)C[C@H]3C2)ncn1 585415719 QXHRBFBGRTVOTM-GHMZBOCLSA-N 282.369 0.113 0 40 CCAB CNC(=O)c1c(N)sc2c1CCN(C(C)=O)C2 100490329 WLLGDHSIQCDRFI-UHFFFAOYSA-N 253.327 0.595 0 40 CCAB CN(C)CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 40465742 UHDJHYHUNUQZRR-CQSZACIVSA-N 261.369 0.939 0 40 CCAB CS(=O)(=O)NC(=O)COc1cccc(Cl)c1 40544116 UVXYPZQACMYJMO-UHFFFAOYSA-N 263.702 0.795 0 40 CCAB CNC(=O)CNC(=O)N[C@H](C)CCc1ccco1 32779692 TWLGWSJDUCDXHV-SECBINFHSA-N 253.302 0.646 0 40 CCAB C[C@@H](O)CN1CCN(CCOCC(F)(F)F)CC1 69652232 KENRNNHFNOFLGO-SNVBAGLBSA-N 270.295 0.564 0 40 CCAB COc1cc(C(=O)Nn2cnnc2)cc(OC)c1OC 348052 QFTSSGPGZAVBHH-UHFFFAOYSA-N 278.268 0.688 0 40 CCAB CCOc1ccc(-c2nnn(CC(N)=O)n2)cc1OCC 415137 YWFYIIFWDXFVSI-UHFFFAOYSA-N 291.311 0.623 0 40 CCAB O=C1OCC[C@H]1N1CCN(C[C@@H](O)c2ccccc2)CC1 69697918 MRMXKVZOIKFSGD-HUUCEWRRSA-N 290.363 0.653 0 40 CCAB Nc1nc(SCCn2cnc3ccsc3c2=O)n[nH]1 76065323 BXBJICMXXCFCIA-UHFFFAOYSA-N 294.365 0.951 0 40 CCAB CCOC(=O)c1ccc(CNC(=O)[C@H]2CCC(=O)N2)cc1 79073593 JJBASXRMCJQXPD-GFCCVEGCSA-N 290.319 0.758 0 40 CCAB O=C1COc2cc(C(=O)NC[C@H]3CCOC3)ccc2N1 41370159 HRCOHGBKTXJHRO-SECBINFHSA-N 276.292 0.784 0 40 CCAB O=C(O)c1cnc(NS(=O)(=O)c2ccccc2)nc1 6368839 UHXWARFRNHKJDR-UHFFFAOYSA-N 279.277 0.976 0 40 CCAB COC(=O)C[C@H]1[C@H]2C=CN(C(=O)OC)N(C(=O)OC)[C@@H]21 104122663 QOVODOHXPSUCCU-WEDXCCLWSA-N 284.268 0.743 0 40 CCAB Cc1cc(=O)n2nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)nc2[nH]1 101023301 VMJPIELIJXZCJG-DTORHVGOSA-N 299.290 0.182 0 40 CCAB CNC(=O)NC(=O)CN1CCN(Cc2cccs2)CC1 23248803 JSQQUWTYFBLZKB-UHFFFAOYSA-N 296.396 0.321 0 40 CCAB O=C1COc2cc(C(=O)N3CCC[C@H]3C(=O)O)ccc2N1 37435223 WPVCMZRYKQMCOJ-JTQLQIEISA-N 290.275 0.707 0 40 CCAB Cc1nn(C)c(=O)c(C(=O)N2CCCC[C@@H]2C(=O)O)c1C 37437197 RECZZDVBFYZDTB-SNVBAGLBSA-N 293.323 0.476 0 40 CCAB CCOC(=O)c1ccc(N(C)CC(=O)NC2CC2)nc1 24054550 VLKVGILJSOUYMV-UHFFFAOYSA-N 277.324 0.973 0 40 CCAB C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCN(C)CC1 24990284 TWBOITOGBRYPGU-LLVKDONJSA-N 290.367 0.360 0 40 CCAB COC(=O)/C=C/CSc1nc2ccccc2c(=O)n1N 20220370 VVTWSQHHHSAQGK-QPJJXVBHSA-N 291.332 0.932 0 40 CCAB Cc1n[nH]cc1CN[C@H]1CCN(S(C)(=O)=O)C[C@H]1C 106918512 ORXGKGABLKSXFA-SKDRFNHKSA-N 286.401 0.478 0 40 CCAB O=C(c1cncnc1)N1CCC2(CCCNC2=O)CC1 108524634 RJMQCMZICRPEEH-UHFFFAOYSA-N 274.324 0.609 0 40 CCAB Cc1cc(C)n2c(CNC(=O)c3ccc[nH]c3=O)nnc2n1 12687544 MHIKBJKJCVXWRY-UHFFFAOYSA-N 298.306 0.359 0 40 CCAB C[C@@H](NC(=O)CC(C)(C)C)C(=O)N1CCOCC1 58312593 HYGDERVXROVHPG-SNVBAGLBSA-N 256.346 0.786 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N(C)CC(=O)NC2CC2)C1 28083744 FGRGFVBPQKKLMB-SNVBAGLBSA-N 289.401 0.174 0 40 CCAB CC(=O)NCCNC(=O)CN(C)CCCc1ccccc1 36395428 SLHJXUPFVYNLMG-UHFFFAOYSA-N 291.395 0.803 0 40 CCAB COc1ccccc1[C@@H](O)CNC(=O)NCc1cc[nH]n1 48277400 UFVBKKPCZYBLEZ-LBPRGKRZSA-N 290.323 0.951 0 40 CCAB Cc1ccc([C@@H](C)N(C)CC(=O)N2CCNC(=O)C2)cc1 59038215 IWPVLFILSGTBPW-CYBMUJFWSA-N 289.379 0.946 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2ccco2)CC1 69876618 OSAMKZAWNWFYNJ-LLVKDONJSA-N 252.314 0.808 0 40 CCAB C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)NC(N)=O 3414088 OSFYEJAIXAGTOD-VKHMYHEASA-N 297.262 0.509 0 40 CCAB C[C@H]1CCCN(Cc2nc(N)nc(N(C)C)n2)C1 14136072 MYGJEVCUQDHSOU-VIFPVBQESA-N 250.350 0.752 0 40 CCAB O=C1CN(CC(=O)c2c[nH]c3ccccc23)CCN1 14930361 LTCGSTYGDUHUAI-UHFFFAOYSA-N 257.293 0.782 0 40 CCAB CNC(=O)NC(=O)COC(=O)CCCOc1ccccc1 6879922 QYHGGNDLPJAPSQ-UHFFFAOYSA-N 294.307 0.844 0 40 CCAB C[S@](=O)C[C@H](NC(=O)C(=O)NC1CC1)c1ccccc1 72306126 DAKRMXISZVYOOY-FKIZINRSSA-N 294.376 0.501 0 40 CCAB N[C@H]1CCC[C@@H]1C(=O)N1CCN(Cc2ccccn2)CC1 85367482 GAZWGONFGNGZMF-GJZGRUSLSA-N 288.395 0.853 0 40 CCAB O=C(NCC1(CO)CC1)[C@@H]1CCCN(C(=O)C2CC2)C1 89598090 LBATZNLTTZNMMZ-GFCCVEGCSA-N 280.368 0.524 0 40 CCAB O=C1NC[C@H](C(=O)N[C@H](c2ccccc2)C2CC2)N1 89825969 VZZIUWFMEGKZHO-VXGBXAGGSA-N 259.309 0.935 0 40 CCAB O=C(NCCCNc1ccccc1)C(=O)Nc1ccn[nH]1 61720214 ABUNBQUEOHRIDU-UHFFFAOYSA-N 287.323 0.967 0 40 CCAB CCCCCCNC(=O)C(=O)NCCN1CCOCC1 408707499 NPYNSHUKFMFSEK-UHFFFAOYSA-N 285.388 0.131 0 40 CCAB Nc1c(Br)cncc1S(=O)(=O)O 72210935 SJNVCHPVLWDCJY-UHFFFAOYSA-N 253.077 0.673 0 40 CCAB COC[C@@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218543583 OTUJAIPKISDJAE-GRYCIOLGSA-N 273.329 0.680 0 40 CCAB COCC(=O)N[C@@H]1CCCN(c2ccnc(C)n2)CC1 72369070 FCSLZOCGLRONOL-GFCCVEGCSA-N 278.356 0.907 0 40 CCAB Cc1nc(NCC[S@](C)=O)cc([C@@H]2CNCCO2)n1 72387873 CFLCAZGOORLIOZ-JEOXALJRSA-N 284.385 0.236 0 40 CCAB CCNC(=O)CN1CCN(C(=O)OCC(F)(F)F)CC1 44980492 OUNGUZDDMGXWON-UHFFFAOYSA-N 297.277 0.439 0 40 CCAB COc1ccsc1S(=O)(=O)N1CCNC[C@@H]1C 193360725 JWLVHTAZDTVGCG-QMMMGPOBSA-N 276.383 0.739 0 40 CCAB CCOC[C@H]1CN(S(=O)(=O)C2CC2)Cc2cnn(C)c21 96060103 CYOQITRXLOHKPQ-LLVKDONJSA-N 299.396 0.848 0 40 CCAB Cn1nc2c(cc1=O)C[C@@H](NC(=O)c1ccc[nH]1)CC2 238867371 MBWYIVOUXDONOU-JTQLQIEISA-N 272.308 0.396 0 40 CCAB CNC(=O)c1cc2cc(N3C(=O)N[C@H](C)C3=O)ccc2[nH]1 336482688 HEOJNDAHBYHTOW-SSDOTTSWSA-N 286.291 0.972 0 40 CCAB CC(C)c1nsc(N2CCOC[C@H]2C(N)=O)n1 97371954 ADSVHHTYZMUQTI-ZETCQYMHSA-N 256.331 0.352 0 40 CCAB COCCN1C[C@@H]2CN(C(=O)c3cnoc3C)C[C@@H]2C1=O 96244989 BKTJWSNHUDYJCB-PWSUYJOCSA-N 293.323 0.160 0 40 CCAB Cn1nccc1CCC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257296812 REMKGHYTHCQTBN-ZFWWWQNUSA-N 293.367 0.495 0 40 CCAB Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c(O)c1 257314969 UZIBZLFYMWJLJC-NQBHXWOUSA-N 265.309 0.705 0 40 CCAB CO[C@H]1CN(Cc2cn(C)cn2)C[C@@]12CCCO2 257270574 MUUDDCWAJURLSY-STQMWFEESA-N 251.330 0.800 0 40 CCAB O=C(N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O)c1cncs1 257219908 DITPMTVWKYVZER-CKYFFXLPSA-N 281.381 0.861 0 40 CCAB O=C(Nc1ccccn1)C1(n2cccn2)CCNCC1 261896804 HGHKUFBBTQUZCN-UHFFFAOYSA-N 271.324 0.996 0 40 CCAB COc1cccc(C(=O)N2CC3(C[C@@H](CO)CN3C)C2)c1 585093840 IOUUGBYCPWUJFV-GFCCVEGCSA-N 290.363 0.834 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(c2nc(C)cc(C)n2)C1 585275585 GXQYXWUNCGVGII-OAHLLOKOSA-N 292.383 0.951 0 40 CCAB CC(=O)NCCNC(=O)NCCc1ccc(F)cc1F 69957141 ZDBYPJXDNALNEH-UHFFFAOYSA-N 285.294 0.943 0 40 CCAB CN(C)[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O 952844739 IAIDSFACPRYGJX-ARILJUKYSA-N 289.335 0.624 0 40 CCAB biogenic,in-vitro Cn1cc(/C=C/C(=O)N2CCSC[C@H]2CC(=O)O)cn1 91129580 NDMATLWUYWLXJH-KXMPLOMGSA-N 295.364 0.852 0 40 CCAB CC(C)[C@@H]1C(=O)NCCN1C(=O)c1cnsn1 96404913 UDWCCDDTVCMKFP-MRVPVSSYSA-N 254.315 0.135 0 40 CCAB C[C@H]1CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C[C@@H](C)O1 18127765 WDJUNOJXIAAGMD-OCAPTIKFSA-N 298.368 0.080 0 40 CCAB COCC(=O)Nc1c(C)nc2c(C)cccn2c1=O 9617434 YTJOWGRPGFAUEB-UHFFFAOYSA-N 261.281 0.896 0 40 CCAB COC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)O 34554901 GYTMPGSCDGAMQQ-VIFPVBQESA-N 251.238 0.433 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1 5545533 RSDRHNUBNCYPGB-UHFFFAOYSA-N 268.338 0.458 0 40 CCAB Cc1nc2ncnn2c(N2CC[C@@](F)(C(N)=O)C2)c1C 1888842533 AAYBXYXLQDUOHK-LBPRGKRZSA-N 278.291 0.145 0 40 CCAB O=S(=O)(N[C@@H]1CCCN(Cc2nnco2)C1)C1CC1 1889119526 MJDBOQZPDVHGIB-SECBINFHSA-N 286.357 0.116 0 40 CCAB CS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCCC2)n1 27666156 GGACZTREFUPHNR-UHFFFAOYSA-N 289.744 0.770 0 40 CCAB COc1ccc2nnc(CNC(=O)c3cc(C)on3)n2n1 238862555 KZTCYHAJXNFBJW-UHFFFAOYSA-N 288.267 0.359 0 40 CCAB C[C@H](O)C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)O)c1ccccc1 2060999935 WHYBAOGBAGPFFW-QXEWZRGKSA-N 295.291 0.241 0 40 CCAB Cc1cccc(NC(=O)C(=O)NN2CCN(C)CC2)c1C 8737482 LBZPMMSQKLERBC-UHFFFAOYSA-N 290.367 0.521 0 40 CCAB O=C(CN1C(=O)CCC1=O)NCCc1ccsc1 47637885 VRJNUAVKQRAFKK-UHFFFAOYSA-N 266.322 0.556 0 40 CCAB COCCOc1ccc(CNS(C)(=O)=O)cc1 40091361 MZMDDVBGRSBHLX-UHFFFAOYSA-N 259.327 0.761 0 40 CCAB CC(C)(C)SCC(=O)NC1CCN(CC(N)=O)CC1 32786780 XLKOSIUPIXLZNO-UHFFFAOYSA-N 287.429 0.584 0 40 CCAB CCCCNC(=O)Nn1c(=O)[nH]c2ccccc2c1=O 2640222 NCNIGQUPJCOSCP-UHFFFAOYSA-N 276.296 0.743 0 40 CCAB Nc1nc(N)c(N)c(Nc2ccc(CCO)cc2)n1 1681560 BUUMRZQHOALKLR-UHFFFAOYSA-N 260.301 0.502 0 40 CCAB CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 4559410 FLKANEDNYWKHTJ-SNVBAGLBSA-N 289.378 0.494 0 40 CCAB CCN(CC)C(=O)CSc1nc(N)cc(N)n1 495389 UJCIMZMAMQEPPB-UHFFFAOYSA-N 255.347 0.602 0 40 CCAB COCCNC(=S)N1CCC(NC(C)=O)CC1 4888576 WBZMTJPDUGLJEU-UHFFFAOYSA-N 259.375 0.108 0 40 CCAB O=C(O)CNS(=O)(=O)c1cc(Cl)ccc1F 82573925 CIAUVPPQQVWMEY-UHFFFAOYSA-N 267.665 0.842 0 40 CCAB CC1(C)CC(=O)c2cn3nc(C(=O)O)nc3nc2C1 8559416 VTVFZNMJUUDGEC-UHFFFAOYSA-N 260.253 0.978 0 40 CCAB COCCCNC(=O)C(=O)NCc1ccccc1C 9232604 NPPIUHWXBFCGMI-UHFFFAOYSA-N 264.325 0.764 0 40 CCAB Cc1noc(C)c1CC(=O)NC[C@@H]1CCS(=O)(=O)C1 42383834 LLMOKMLCQJAGQM-JTQLQIEISA-N 286.353 0.385 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1cc(OC)ccc1OC 9855560 DDRABTPFGDXABD-VIFPVBQESA-N 296.323 0.529 0 40 CCAB Cc1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1 3142468 QUGBOINWFJWIFL-UHFFFAOYSA-N 295.320 0.481 0 40 CCAB Cc1nn([C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c(=S)n1C 102676818 AYYZZHSYJJJJME-BWVDBABLSA-N 255.299 0.515 0 40 CCAB CNC(=O)NCc1ccccc1S(=O)(=O)N(C)C 48271975 NHTMDSUNUFCZGV-UHFFFAOYSA-N 271.342 0.366 0 40 CCAB COc1ncccc1CNC(=O)N[C@@H]1CCCCNC1=O 44968072 SLVSNWDSFSNHLW-LLVKDONJSA-N 292.339 0.558 0 40 CCAB CCn1c(=O)n(CCC(=O)NC(N)=O)c2ccccc21 58315284 FAVPDOVFEOXXMO-UHFFFAOYSA-N 276.296 0.408 0 40 CCAB CCCCn1nc(-c2nonc2N)nc1-c1nonc1N 2284065 CKGXIZJHDLQOLA-UHFFFAOYSA-N 291.275 0.343 0 40 CCAB Cc1ccc(C(=O)NCC(=O)O[C@H]2CCOC2=O)cc1 11514160 AFYDTTSCANHFHH-NSHDSACASA-N 277.276 0.584 0 40 CCAB CC(C)CCN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C 11693092 UBEZQWFVZLMOKL-UHFFFAOYSA-N 291.355 0.300 0 40 CCAB biogenic CN(CCCC(=O)O)C1=NS(=O)(=O)c2ccccc21 36925050 BNSXBJKKUDQORL-UHFFFAOYSA-N 282.321 0.932 0 40 CCAB in-vitro CC(C)(C)NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 13582046 WLIMEQWXKFBWLZ-UHFFFAOYSA-N 297.336 0.293 0 40 CCAB CSCCC(=O)N1CCCC[C@H]1CNS(C)(=O)=O 65551093 MINNDXYLRAAPTB-JTQLQIEISA-N 294.442 0.670 0 40 CCAB CC(C)CNC(=O)NC(=O)COC(=O)c1ccco1 5856923 CLYYVNBIJCWXOM-UHFFFAOYSA-N 268.269 0.918 0 40 CCAB O=S(=O)(Cc1ccccc1)N1CCN(CCCO)CC1 67132922 VOEDIDNPQPCNCL-UHFFFAOYSA-N 298.408 0.516 0 40 CCAB Cn1c(=O)c2c(ncn2C[C@@H]2CCCCO2)n(C)c1=O 7064716 QOAZYIGVAMBDKJ-VIFPVBQESA-N 278.312 0.003 0 40 CCAB CN(C)CCN[C@@H](CC(=O)Nc1ccccc1)C(=O)O 22791901 VAOIDPPYSZHLJX-LBPRGKRZSA-N 279.340 0.620 0 40 CCAB NC(=O)Cn1nc(Br)nc1Br 8296453 ATUFRJKCOQDWNI-UHFFFAOYSA-N 283.911 0.288 0 40 CCAB COC(=O)CNC(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1 69509613 STGYPNOLBWKUSL-NSHDSACASA-N 296.367 0.847 0 40 CCAB C[C@@H]1C[C@H](N2CCN(C[C@H](O)C(C)(C)C)CC2)C(=O)O1 69652371 FQAKGBKNALVEGV-AGIUHOORSA-N 284.400 0.715 0 40 CCAB COC(=O)c1cn(CC(=O)N[C@H](C)C(C)(C)C)nn1 72310142 GSLQYAQWCMIPEZ-MRVPVSSYSA-N 268.317 0.616 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCCn1ccccc1=O 97001921 KJTJMKGXJKMGEZ-UHFFFAOYSA-N 297.336 0.432 0 40 CCAB CC[C@@H]1CN([C@@H]2CCN(c3cnn(C)c3)C2=O)CCO1 84736497 CKBHQOPVASVGGS-CHWSQXEVSA-N 278.356 0.636 0 40 CCAB COC[C@@H](NC(=O)Nc1ncnn1C)c1ccco1 95977092 ASINSVXPZYMHDY-MRVPVSSYSA-N 265.273 0.917 0 40 CCAB CC(C)(C)OC(=O)N1CCc2c([nH]c(=O)[nH]c2=O)C1 95933405 FSMWJOANHWCVEX-UHFFFAOYSA-N 267.285 0.356 0 40 CCAB CCCN(CC(=O)NC)C(=O)c1ccc(C)[nH]c1=O 75123628 DHQHHRABFAWFDH-UHFFFAOYSA-N 265.313 0.282 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)NC[C@@H](C)N1CCOCC1 89900906 BRPGULQVYFJQBC-CHWSQXEVSA-N 295.387 0.292 0 40 CCAB CCCN(CCC)C[C@H](O)CN1CCCNCC1 64875839 WXHXIPVWJIWSAH-AWEZNQCLSA-N 257.422 0.765 0 40 CCAB CCOC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 35053092 LJEHSBLFHWWTIE-SKWLPYGWSA-N 263.293 0.747 0 40 CCAB CCN(C)S(=O)(=O)c1cncc(Cl)c1NN 72210728 ROVZYGUVEQUGFU-UHFFFAOYSA-N 264.738 0.661 0 40 CCAB CC(=O)N1CCC[C@@H](c2cc(NCCO)nc(C)n2)C1 72386584 IPDOIMQEYXHZLQ-GFCCVEGCSA-N 278.356 0.915 0 40 CCAB CC(=O)N(C)CC1CCN(C(=O)[C@@H](N)C(C)C)CC1 79417915 PCCCENPEZTYDTA-ZDUSSCGKSA-N 269.389 0.687 0 40 CCAB Cc1cc(C)nc(N2CCN(C(=O)c3cnccn3)CC2)n1 72368281 HOGCZVDCWUSCCO-UHFFFAOYSA-N 298.350 0.846 0 40 CCAB CCN(CC)CCCNC(=O)c1nn(CC)cc1N 87874729 PJXSXZPRRBEVST-UHFFFAOYSA-N 267.377 0.947 0 40 CCAB O=C(O)CSc1ccc(N2C(=O)C=CC2=O)nn1 40163941 WJAGTJYIVXUZPD-UHFFFAOYSA-N 265.250 0.083 0 40 CCAB Cn1ccnc(N2CCC[C@@H](CC(=O)O)C2)c1=O 61714893 QMOHNVKMOVHHKD-VIFPVBQESA-N 251.286 0.471 0 40 CCAB Cn1cccc1CNCC1(CS(C)(=O)=O)CC1 96449366 PEUTYENXXLSPOI-UHFFFAOYSA-N 256.371 0.940 0 40 CCAB O=C(Cn1nc2n(c1=O)CCCC2)NCc1ccccc1 98211239 KWAJPKPWQUQDPX-UHFFFAOYSA-N 286.335 0.698 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)CC[C@H]21 96249510 NGTBVCONFQYKHK-OLZOCXBDSA-N 292.339 0.262 0 40 CCAB O=C(c1cnc2n1CCN([C@@H]1CCOC1)C2)N1CCCC1 96198677 CQBHPKRYCOAJPQ-GFCCVEGCSA-N 290.367 0.724 0 40 CCAB O=C(O)c1ccn(-c2nccnc2N2CCOCC2)n1 96517428 QKQYERXCRFHFFO-UHFFFAOYSA-N 275.268 0.197 0 40 CCAB CC(C)(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 98210178 JYFZDFVXAHXRED-UHFFFAOYSA-N 277.367 0.906 0 40 CCAB CC(=O)N1CCO[C@@](C)(C(=O)Nc2nccs2)C1 257250495 JMTNDQIGCBHCBH-LLVKDONJSA-N 269.326 0.719 0 40 CCAB CC(=O)N(C)CC(=O)Nc1cnc(N2CCCC2)nc1 85555672 VEIZWZWLUOODPV-UHFFFAOYSA-N 277.328 0.494 0 40 CCAB O=C1NCCCC[C@@H]1Sc1nc2ncccn2n1 10425512 WKDAQLLUXCPHJY-QMMMGPOBSA-N 263.326 0.885 0 40 CCAB O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccno1 575605933 ICWAFLLAUBPNDZ-VIFPVBQESA-N 299.294 0.121 0 40 CCAB COCc1nnc2n1CCN(Cc1cn[nH]c1)[C@H](C)C2 585097434 JZTSXGRZSOYQJC-SNVBAGLBSA-N 276.344 0.594 0 40 CCAB COC[C@H](C)NC(=O)Cn1c(-c2cccs2)noc1=O 60059037 QQLGYYJDPVXBGQ-QMMMGPOBSA-N 297.336 0.716 0 40 CCAB Cc1cc2n(n1)C[C@@H](CNC[C@@H]1CCS(=O)(=O)C1)CN2 58341796 SAIIQTPOFRYFQY-RYUDHWBXSA-N 298.412 0.258 0 40 CCAB COc1nn(C)cc1C(=O)NCC[C@@H](O)C1CC1 77107543 RIBRQNJJAPRULJ-SNVBAGLBSA-N 253.302 0.320 0 40 CCAB CCCn1nnnc1CN1CCC[C@@H](COC)C1 79091044 WDXKYYMFZKEYIS-LLVKDONJSA-N 253.350 0.942 0 40 CCAB COC[C@@H](O)CN1CCN(CC(F)(F)C(F)F)CC1 79350351 CPYPPJMBUPPQSZ-VIFPVBQESA-N 288.285 0.512 0 40 CCAB CCS(=O)(=O)NCC1(O)Cc2ccccc2C1 225715940 RFKUNQQBMMHHSE-UHFFFAOYSA-N 255.339 0.456 0 40 CCAB CNC(=O)CSc1nc2c(c(=O)n1C)S[C@H](C)C2 10615888 LDBQQHCKFGRQIJ-ZCFIWIBFSA-N 285.394 0.655 0 40 CCAB COc1cc(C[C@@H](O)CO)c(OC)c2c1OCO2 14988198 KHRJUDSEFYIHFT-MRVPVSSYSA-N 256.254 0.328 0 40 CCAB Cc1ccc(=O)n(CC(=O)NC[C@H]2Cc3ccccc3O2)n1 19131090 AGCCKTNCPGWJFP-CYBMUJFWSA-N 299.330 0.672 0 40 CCAB O=C(NC[C@@H]1Cc2ccccc2CO1)c1ccc(=O)[nH]n1 225784442 OZNPYLLHZHBDHE-LBPRGKRZSA-N 285.303 0.641 0 40 CCAB COCc1nc(=NC2CN(c3nnc(C)s3)C2)s[nH]1 1889091919 VGKPWMHFEOVPJW-UHFFFAOYSA-N 298.397 0.567 0 40 CCAB O[C@@H](COc1ccccc1F)CN1CCOCC1 23058326 YGGKUSQBICCIDE-LLVKDONJSA-N 255.289 0.898 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2ccco2)C1 29207924 GMGQGLKOPCGPHB-SECBINFHSA-N 272.326 0.433 0 40 CCAB O=C(CCNC(=O)c1ccsc1)NCc1cc[nH]n1 40444892 BFBMRPKCZFNTBV-UHFFFAOYSA-N 278.337 0.908 0 40 CCAB Nc1nc(N)nc(COc2ccc(F)cc2F)n1 31712843 VFXMTLVVDITJIT-UHFFFAOYSA-N 253.212 0.893 0 40 CCAB CC(C)(CO)N1CCn2c(nc3cc(C(N)=O)ccc32)C1 20744344 LJOUJQAGSKQKKH-UHFFFAOYSA-N 288.351 0.722 0 40 CCAB COC(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1 267513 CMBPUELNEIBCDH-UHFFFAOYSA-N 270.680 0.051 0 40 CCAB NC[C@@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 41161837 JIPFTRVLRGLMKZ-GFCCVEGCSA-N 252.289 0.554 0 40 CCAB CN1C(=O)N[C@](C)([C@H]2CCCN(Cc3ccno3)C2)C1=O 76058797 UZAOOOVWRBAMDG-IINYFYTJSA-N 292.339 0.827 0 40 CCAB Cc1nn(-c2ccccc2)c2nnc(S(C)(=O)=O)nc12 1013220 LFXBWNXDRSGNIM-UHFFFAOYSA-N 289.320 0.922 0 40 CCAB CCc1n[nH]c(=S)n1CCNC(=O)c1cc[nH]n1 76089058 NOSOSMNZIWLAAK-UHFFFAOYSA-N 266.330 0.656 0 40 CCAB COc1ccc(C[C@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1 3871569 YKJYKKNCCRKFSL-HZSPNIEDSA-N 265.309 0.502 0 40 CCAB CC(C)(CO)[C@@H](O)C(=O)N[C@H]1CCC[C@H](C(=O)O)C1 4018438 YWSFEKQJLZGRIO-GUBZILKMSA-N 273.329 0.125 0 40 CCAB O=C(O)CSCC(=O)Nc1cccc(-n2cnnn2)c1 2755159 ABVUWUSZEYSOSB-UHFFFAOYSA-N 293.308 0.419 0 40 CCAB Cn1ccc(C(=O)N2CCOC(C)(C)C2)cc1=O 72278417 VVGYOAARVAOMRD-UHFFFAOYSA-N 250.298 0.636 0 40 CCAB NC1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1 57342871 PXPAEXUNUBBLMU-UHFFFAOYSA-N 262.235 0.716 0 40 CCAB C[C@H](OC(=O)[C@H](C)Oc1ccccc1)C(=O)NC(N)=O 8231937 OUZWUIGLTMHZIC-IUCAKERBSA-N 280.280 0.581 0 40 CCAB CCc1nnc2n1CCN(C(=O)Cn1nc(C)cc1C)C2 69490362 UQVSUPYHCBLBBM-UHFFFAOYSA-N 288.355 0.696 0 40 CCAB Cc1cc(N)nc(SCCN2C(=O)CCC2=O)n1 23106354 NKUKTLZFIVJONG-UHFFFAOYSA-N 266.326 0.608 0 40 CCAB C[C@@H]1CNCCN1S(=O)(=O)c1c[nH]c2ncccc12 54371184 ZMXKPFZLBHHONM-SECBINFHSA-N 280.353 0.545 0 40 CCAB CC(C)Cc1noc(CN(C)[C@@H]2CCS(=O)(=O)C2)n1 42679224 BZLSFQCSHQNRAF-SNVBAGLBSA-N 287.385 0.887 0 40 CCAB C[C@@H](C(=O)NCc1ccnc(N(C)C)c1)n1cncn1 47539933 XFZKKTWTARNHRX-JTQLQIEISA-N 274.328 0.617 0 40 CCAB CN1CCO[C@@H](CNCc2ccc3c(c2)OCCO3)C1 105472087 KQZWLBQEWAHMIT-ZDUSSCGKSA-N 278.352 0.878 0 40 CCAB COC(=O)[C@@H]1C[C@H](C(=O)OC)N1Cc1ccccc1 34337177 COJVYCMOVXNWAM-TXEJJXNPSA-N 263.293 0.976 0 40 CCAB C[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 3235738 KTMSBESZURMNPH-KWQFWETISA-N 276.292 0.923 0 40 CCAB O=C(O)[C@H]1CS[C@@H](Cn2cc(Br)cn2)N1 34926126 QCYBQYDULGXECP-RQJHMYQMSA-N 292.158 0.761 0 40 CCAB CNS(=O)(=O)c1ccc(NCCOC)c(N)c1 35339689 ONGGAOXTMCAIAD-UHFFFAOYSA-N 259.331 0.235 0 40 CCAB in-vitro CC(=O)N1CCO[C@H]2CCN(C(=O)C3CC=CC3)C[C@@H]21 108527928 CJCCNBAJXYHSAO-KBPBESRZSA-N 278.352 0.801 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 48299868 GPHBAIUSHDQILI-UHFFFAOYSA-N 289.401 0.271 0 40 CCAB CN(c1cc(N(C)[C@H]2CCOC2)ncn1)[C@H]1CCOC1 108334996 ZJDGKEAEOUYBJZ-RYUDHWBXSA-N 278.356 0.927 0 40 CCAB O=C(CSc1ncn[nH]1)NCc1ccc2c(c1)OCO2 10861722 HWBOLUHUFVYNRI-UHFFFAOYSA-N 292.320 0.942 0 40 CCAB CNC(=O)CCNC(=O)CCc1cc(OC)cc(OC)c1 48364486 OHQGICKNFIGCLF-UHFFFAOYSA-N 294.351 0.889 0 40 CCAB CCOC(=O)C1=C(Cn2ccnc2)NC(=O)N[C@@H]1CC 29594190 XWQRFXZGZVFSRZ-SECBINFHSA-N 278.312 0.792 0 40 CCAB CC(C)(C)NC(=O)NC(=O)CSc1nnnn1C1CC1 12992998 GUVNZPQUIWTLOO-UHFFFAOYSA-N 298.372 0.724 0 40 CCAB COC(=O)[C@@H](C)Sc1nnnn1C1CCOCC1 69587447 RCNMTKINPRZRFB-SSDOTTSWSA-N 272.330 0.678 0 40 CCAB CCCNC(=O)CCNC(=O)[C@@H](C)Sc1ncccn1 48816167 XZWVZWKVOPKQKH-SNVBAGLBSA-N 296.396 0.990 0 40 CCAB C[C@@H](O)CN1CCN([C@H](C)C(=O)N2CCCCCC2)CC1 69737166 XRUHKSYWKZIGHX-HUUCEWRRSA-N 297.443 0.776 0 40 CCAB C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13865624 HMBSIIBOLKFHGJ-IONNQARKSA-N 289.291 0.994 0 40 CCAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 5262023 LAWPBFJBTNYSBM-JTQLQIEISA-N 293.245 0.385 0 40 CCAB COCCNS(=O)(=O)c1ccc(NC(C)=O)cc1 5378502 CVTSCYPGPPJIQK-UHFFFAOYSA-N 272.326 0.570 0 40 CCAB CCc1ccc(-c2nnn(CC(=O)NC(N)=O)n2)cc1 7040956 AJOQGKADBGZXBR-UHFFFAOYSA-N 274.284 0.097 0 40 CCAB C[C@@](O)(CNC(=O)c1ccc2c(c1)COC2)C(=O)O 90275876 SCMZJIUXJMXPEW-CYBMUJFWSA-N 265.265 0.282 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccc2cn[nH]c2c1 9059711 QBXQIVCORWDRCZ-UHFFFAOYSA-N 275.312 0.179 0 40 CCAB COc1ccccc1CC(=O)N1CCO[C@H](CC(=O)O)C1 91292802 CXCNOCNFIKPZRE-GFCCVEGCSA-N 293.319 0.940 0 40 CCAB CC(=O)[C@@H](NC(=O)Cn1ccsc1=O)C(C)C 71351051 KCYLBGYDGMMLGH-JTQLQIEISA-N 256.327 0.640 0 40 CCAB CCN(CCNC(=O)Nc1cccn(C)c1=O)C1CC1 96435160 CWIDRIAZNKSNJH-UHFFFAOYSA-N 278.356 0.991 0 40 CCAB CN(CCOc1ccccc1)C(=O)c1ccc(=O)n(C)n1 9512419 YOIFESCWIDWAFG-UHFFFAOYSA-N 287.319 0.931 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)[C@@H](C)CC)CC1 71881968 KQEMERHMXANZJW-STQMWFEESA-N 272.389 0.574 0 40 CCAB O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc(=O)[nH]c1 71831426 VSFUKBSSQXNNSM-LBPRGKRZSA-N 297.314 0.910 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1C[C@H]1C[C@H]2C=C[C@H]1C2 119267950 RJWFRHRXBAXVCC-YYHQMBLXSA-N 251.326 0.807 0 40 CCAB CN(C[C@@H](O)C1CC1)C(=O)[C@H]1CCCN(C(=O)C2CC2)C1 87556822 QYLPDRCVOJDGFF-UONOGXRCSA-N 294.395 0.864 0 40 CCAB O=C(Cc1ccc(F)cc1F)NCc1nc[nH]n1 94817370 FWXCGHCNFQBLOH-UHFFFAOYSA-N 252.224 0.942 0 40 CCAB CC(C)[C@H]1CN(C(=O)[C@@H]2CCC(=O)N2)CCS1 98014044 VOZJOKNLXWNERA-VHSXEESVSA-N 256.371 0.865 0 40 CCAB COc1cc(-c2n[nH]c(=O)[nH]2)cc(OC)c1OC 33883197 ITZKQCRVJLEYCF-UHFFFAOYSA-N 251.242 0.791 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(CN)CO 218379879 PYTQDOJNELBUHW-BFHYXJOUSA-N 283.393 0.833 0 40 CCAB CN(c1ccc(O)cc1)S(=O)(=O)c1cn[nH]c1 37745081 OBWCQDXVQIHGJV-UHFFFAOYSA-N 253.283 0.940 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)NCc1cccs1)C1CC1 62021756 YPBYNOOUQRDWSA-CYBMUJFWSA-N 282.365 0.642 0 40 CCAB CC(C)CC(=O)NCCC(=O)Nc1cnccn1 126985863 HZDPXYYGDYJKNH-UHFFFAOYSA-N 250.302 0.968 0 40 CCAB Cc1cc(CNC(=O)C2CCOCC2)nc(N(C)C)n1 189942841 WYOSNZSHQABPRK-UHFFFAOYSA-N 278.356 0.894 0 40 CCAB COCCNC(=O)[C@]1(C)Oc2ccc(C)cc2NC1=O 40808671 HGSYSMILTAVKOS-AWEZNQCLSA-N 278.308 0.847 0 40 CCAB C[C@H]1CN(C(=N)NO)CCN1C(=O)OC(C)(C)C 87489412 HNAIPTNAFIELPJ-QMMMGPOBSA-N 258.322 0.841 0 40 CCAB COCCN(CC(=O)N(C)C)c1cc(C)nc(C)n1 133099781 OKEWCTCKHYVAKW-UHFFFAOYSA-N 266.345 0.634 0 40 CCAB CC(C)COC(=S)NC[C@@H]1CCS(=O)(=O)C1 40166716 LVRSOOJVEUDJHR-VIFPVBQESA-N 265.400 0.968 0 40 CCAB CN1CCN(C(=O)c2cnccn2)Cc2cccnc21 96060915 QQDQBERMWASMMT-UHFFFAOYSA-N 269.308 0.964 0 40 CCAB Cc1noc([C@@H]2C[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O2)n1 96042974 NAXFTDVYCVTLAF-LPEHRKFASA-N 287.341 0.490 0 40 CCAB O=C(C1CCC1)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1 96087789 WCZXHMWLGGGTET-GHMZBOCLSA-N 272.370 0.327 0 40 CCAB CC(C)NC(=O)[C@@H]1CC(=O)N(c2cnn(C)c2)C1 96192260 PTWMSEMBUZGYOD-SECBINFHSA-N 250.302 0.298 0 40 CCAB CC1CC(NC(=O)[C@@H]2CC[C@H](C(=O)N(C)C)O2)C1 335968037 HPJUEMRHVUKZRF-WFBLGPOFSA-N 254.330 0.537 0 40 CCAB CCn1ncc2c1[C@@H](COC)CN(S(=O)(=O)C1CC1)C2 96060172 FNTLKMYTPZCODY-LLVKDONJSA-N 299.396 0.941 0 40 CCAB CS(=O)(=O)NCC[C@@H]1CCOC12CN(CC1CC1)C2 247488196 APRNHUIAHUNGNY-GFCCVEGCSA-N 288.413 0.427 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1ccccc1OC 257214754 CNHUGWURQZZRJS-LBPRGKRZSA-N 291.351 0.197 0 40 CCAB CCOCCN1CCO[C@H](c2nc(C)cc(O)n2)C1 257305886 SRYKCXNUMUWNJS-NSHDSACASA-N 267.329 0.900 0 40 CCAB CCCC(=O)N1Cc2ccnn2[C@@H](CNC(=O)COC)C1 575402933 DVFKLJBNJXUFKN-LBPRGKRZSA-N 294.355 0.329 0 40 CCAB COc1ccccc1OCC(=O)N(C)[C@@H]1CCNC1 58233539 SFZCIWQUCCSXER-LLVKDONJSA-N 264.325 0.894 0 40 CCAB COc1ccc(C(=O)N(C)CCN2CCOCC2)c(O)c1 66118229 NWXIHMMVUXLRPB-UHFFFAOYSA-N 294.351 0.805 0 40 CCAB COc1nn(C)cc1C(=O)Nc1cnn([C@H]2CCOC2)c1 96123129 HYTMGEGIJPHHAC-JTQLQIEISA-N 291.311 0.839 0 40 CCAB Cc1nc(CNS(=O)(=O)c2ccccc2)no1 107539598 KMQNXMZDNVBDMF-UHFFFAOYSA-N 253.283 0.857 0 40 CCAB COCC(=O)Nc1c(C)nc2cc(C)ccn2c1=O 9617276 DWDNPZXGWCKHPC-UHFFFAOYSA-N 261.281 0.896 0 40 CCAB N[C@H](CSCCCCSC[C@@H](N)C(=O)O)C(=O)O 139769141 SSJLDPRNDPUJAU-HTQZYQBOSA-N 296.414 0.057 0 40 CCAB CC(=O)OCC1=C(COC(C)=O)[C@H]2O[C@@H]1[C@H]1OC(=O)O[C@H]21 5179507 XFKUNVIPZIPLFU-WRWGMCAJSA-N 298.247 0.094 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccncc1 12554019 KDIZNALQBXQYHX-RYUDHWBXSA-N 285.303 0.971 0 40 CCAB CN1N=C(c2ccccc2)Nc2c1[nH]c(=O)n(C)c2=O 17250206 CEADCIIWZQASEE-UHFFFAOYSA-N 271.280 0.297 0 40 CCAB biogenic CC(/C=C/[C@@]1(O)[C@@]2(C)C[C@@H](O)C[C@@]1(C)C(=O)O2)=C\C(=O)O 514288036 KHSCFCBRFOZSQO-HLAFYWTJSA-N 296.319 0.781 0 40 CCAB biogenic,in-vitro O=C1CC[C@H](C(=O)N2CCC[C@@H](Oc3cccnn3)C2)N1 225451228 JHDWSUWTPKWOKE-GHMZBOCLSA-N 290.323 0.125 0 40 CCAB O=C1OCCN1[C@H]1CCN(c2ncc(F)cn2)C1 853807802 BQGPDZQDOXPRBZ-VIFPVBQESA-N 252.249 0.647 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccccc1Cl 12859734 VOAOQAINPKEKSA-UHFFFAOYSA-N 279.683 0.829 0 40 CCAB CCC(=O)NCc1noc([C@@H]2CCC(=O)N2C)n1 1775963802 DJHLUQKHYKLIOK-ZETCQYMHSA-N 252.274 0.389 0 40 CCAB biogenic,in-vitro Cc1cnc(C(=O)N2CC(Cn3ccnn3)C2)cn1 1775985903 HVKPWLUNXKNFDL-UHFFFAOYSA-N 258.285 0.149 0 40 CCAB CCCCn1nc(C(=O)Nc2nc[nH]n2)ccc1=O 23142828 PZNQSYARBQWSEA-UHFFFAOYSA-N 262.273 0.414 0 40 CCAB O=C(c1cc[nH]n1)N1CC2(CCN2C(=O)c2ccco2)C1 1565545070 DBEHXIBRGYDMBS-UHFFFAOYSA-N 286.291 0.743 0 40 CCAB O=C1NCCN1C(=O)N1CC(Oc2nccs2)C1 206921989 XKJZCVFMCDQCLZ-UHFFFAOYSA-N 268.298 0.351 0 40 CCAB CCONC(=O)C1CCN(c2ccc3nncn3n2)CC1 30603869 BUEVYJLZSLCTIV-UHFFFAOYSA-N 290.327 0.408 0 40 CCAB CCONC(=O)Cn1c(C)nc2ccccc2c1=O 32778915 DMGBWSUCXSRCTI-UHFFFAOYSA-N 261.281 0.773 0 40 CCAB C[C@H]1CCCCN1c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 1459857 JOTAEOWRISPMGH-QMMMGPOBSA-N 277.328 0.339 0 40 CCAB Cc1cccc(C)c1NC(=O)C[C@H](NCCO)C(=O)O 4192635 AYBIQBVTXJQEGK-NSHDSACASA-N 280.324 0.667 0 40 CCAB CC(=O)c1ccc(N[C@H]2C[C@H](O)[C@H](O)CO2)cc1 4478337 SQBWBPBOWMPMLI-YNEHKIRRSA-N 251.282 0.769 0 40 CCAB O[C@H]1C[C@@H]2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5 4782950 VJILFEGOWCJNIK-HQSYCBLWSA-N 289.331 0.829 0 40 CCAB biogenic Cc1nn(C)c(C)c1CC(=O)N1CCO[C@H](CC(=O)O)C1 91292448 MMICHUCRCSRMLZ-LLVKDONJSA-N 295.339 0.282 0 40 CCAB O=C1CN(S(=O)(=O)c2cc(F)ccc2F)CCN1 8500018 XKZOWAOOKLJFKC-UHFFFAOYSA-N 276.264 0.085 0 40 CCAB NC(=O)NC[C@H]1CCCN(C(=O)Nc2nncs2)C1 47320928 ATKVFBQROJJXNA-SSDOTTSWSA-N 284.345 0.450 0 40 CCAB COCCNC(=O)C(=O)NCc1ccccc1C 9232601 MKBFXPVLFZPFCG-UHFFFAOYSA-N 250.298 0.374 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](N2CCc3ccccc3C2)C1 106589159 IKGQMOBLZRIEQN-QWHCGFSZSA-N 267.350 0.203 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CC[C@H]2CCCO2)CCO1 43702014 QZOCOBUWRQYXRB-ZJUUUORDSA-N 257.286 0.258 0 40 CCAB O=C(NC[C@H](O)c1ccccc1)c1ccc[nH]c1=O 35108879 CMUDGOKNOYRLPL-LBPRGKRZSA-N 258.277 0.838 0 40 CCAB O=C1CN(C(=O)NCC[C@@H]2C[C@H]3CC[C@H]2C3)CCN1 107492642 OCXWERXRSYWKFK-SDDRHHMPSA-N 265.357 0.954 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)C2(N)CCCC2)C1 37815315 JGTYGKUFFQYJHP-NSHDSACASA-N 253.346 0.385 0 40 CCAB Cc1c(C(=O)NCC(C)(C)N2CCOCC2)cnn1C 44893693 HKNLVBZRJZWINT-UHFFFAOYSA-N 280.372 0.569 0 40 CCAB O=S(=O)(NC[C@@]1(O)CCOC1)c1cccc(Cl)c1 178985961 NOVJWLPPUVOIPP-NSHDSACASA-N 291.756 0.770 0 40 CCAB CS(=O)(=O)NCCC(=O)N[C@@H]1CCOc2ccccc21 44916930 YBANUNIKVRJWBA-LLVKDONJSA-N 298.364 0.566 0 40 CCAB CS(=O)(=O)CCCNC[C@H]1CCCN1c1cccnn1 72279445 ZTFPMMBIOROFAD-GFCCVEGCSA-N 298.412 0.470 0 40 CCAB COc1ccc(C[C@]2(C)NC(=O)NC2=O)cc1OC 2569734 LMCMSORQDRGJLG-ZDUSSCGKSA-N 264.281 0.844 0 40 CCAB in-vitro C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)CC1 70038124 TZSHOUKSGKGLKB-IACUBPJLSA-N 292.383 0.049 0 40 CCAB CCc1nnc(CN2CCO[C@@H](Cn3cccn3)C2)o1 69386729 CMZMOYBWEONBFM-LLVKDONJSA-N 277.328 0.730 0 40 CCAB N=C(N)SCCOCCOCCSC(=N)N 4397816 OOQSNYFIARLWEP-UHFFFAOYSA-N 266.392 0.273 0 40 CCAB C[C@H]1CN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC(C)(C)O1 65410962 UZPKOZOKDCXVDB-VIFPVBQESA-N 291.355 0.656 0 40 CCAB CSCCC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 65541369 HKAABMLCPQRWEK-SECBINFHSA-N 280.415 0.280 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(Cl)cc1 14197774 PRNNOSBUGHHFLF-UHFFFAOYSA-N 279.683 0.829 0 40 CCAB OCCN1CCC(CNC[C@@H]2CCCCO2)CC1 69590261 UBYYYYUBSHUDBV-AWEZNQCLSA-N 256.390 0.849 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 7667741 GTXQDQMDORLJRU-UHFFFAOYSA-N 254.311 0.822 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2ccsc2)CC1 71881857 SLOIARDQPYTGRI-CYBMUJFWSA-N 298.408 0.903 0 40 CCAB CCOc1cc(CNCCO)ccc1OCC(=O)O 62717018 FDALIJYQIVITSF-UHFFFAOYSA-N 269.297 0.631 0 40 CCAB COC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1 36458118 CQIPRSHYISKHFR-SNVBAGLBSA-N 280.280 0.330 0 40 CCAB Cc1c(I)c(N)nn1CC(=O)O 72339467 RMPXLGYIXNWDEZ-UHFFFAOYSA-N 281.053 0.463 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)C1(CO)CO 218352434 YRFBEMPLNZGVMM-GHMZBOCLSA-N 290.768 0.821 0 40 CCAB CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC)[C@@H]1O 77302645 KCXVHILKGUDBTH-QLKXBERHSA-N 296.319 0.848 0 40 CCAB in-vitro O=c1[nH]c2cccnc2c(=O)n1Cc1ccncc1 73647497 JGZSTUNTBFGONM-UHFFFAOYSA-N 254.249 0.528 0 40 CCAB CCc1noc(-c2cccn3c(CC(=O)O)nnc23)n1 72221300 LMCMDEOALMFWHL-UHFFFAOYSA-N 273.252 0.969 0 40 CCAB CCN(CC)CCCN(C=O)[C@H]1CCS(=O)(=O)C1 217398851 FOFHPPZEJACNQZ-LBPRGKRZSA-N 276.402 0.364 0 40 CCAB COc1ccc(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1 222650366 MWZADZLNHNYZRW-UHFFFAOYSA-N 262.221 0.233 0 40 CCAB COCCNC(=O)NCc1nn(C)c(=O)c2ccccc12 75148972 IIYOEAQKHAZADG-UHFFFAOYSA-N 290.323 0.379 0 40 CCAB CN(C[C@H]1CCCS(=O)(=O)C1)C1(CO)CCC1 332439597 JOHPURUSIQDEMT-LLVKDONJSA-N 261.387 0.658 0 40 CCAB CCOCC(=O)N1CCn2c(COC)cnc2[C@H]1C 96109587 KYMXWDXBUIIFJF-SNVBAGLBSA-N 267.329 0.969 0 40 CCAB CN(C)C(=O)c1cnc2n1CCN(Cc1ccncc1)C2 96198648 LSYHMFDQTLVXOM-UHFFFAOYSA-N 285.351 0.996 0 40 CCAB CCn1nc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cc1C 257243623 IHVBFSCKHVNAOT-ZFWWWQNUSA-N 293.367 0.967 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)CCN2CCCC2=O)[C@H]1O 257332243 XWJQQZZOSNAAJV-JTNHKYCSSA-N 284.356 0.044 0 40 CCAB NC(=O)CN1CC[C@H](c2ccnc(Nc3cncnc3)n2)C1 257220825 DMHYRDSOXORULJ-JTQLQIEISA-N 299.338 0.285 0 40 CCAB COCCNC(=O)NCc1cccnc1-c1cnn(C)c1 575607848 KKOYHKZIFYPUIC-UHFFFAOYSA-N 289.339 0.928 0 40 CCAB CCNC(=O)N1CC(c2nc(-c3ncccn3)no2)C1 49483244 VIFYWSJRWJXTLH-UHFFFAOYSA-N 274.284 0.655 0 40 CCAB CC(C)=C[C@@H]1[C@H](C(=O)NCCS(N)(=O)=O)C1(C)C 56862679 YKUGLSJZQLFQPJ-NXEZZACHSA-N 274.386 0.630 0 40 CCAB C[C@H]1CC(=O)N(C[C@H](O)COc2ccc(F)cc2)C1=O 72312486 AWEAGNLYYULNBY-ONGXEEELSA-N 281.283 0.960 0 40 CCAB Cc1cc(C)nc(O[C@H]2CCCN(S(C)(=O)=O)C2)n1 585339862 IXCKYXAHZSUMIC-NSHDSACASA-N 285.369 0.896 0 40 CCAB O=C(NCC(=O)N1CCCC1)[C@@H]1COc2ccccc2C1 12903834 XWBYVWPRBPTGFS-ZDUSSCGKSA-N 288.347 0.976 0 40 CCAB C[C@H]1CC(=O)n2c(s/c(=C/c3ccccc3F)c2=O)=N1 16608419 NEZRBXPCKLSXKD-LBTPYSACSA-N 290.319 0.930 0 40 CCAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 16662407 FJXUOWFMTARRJB-RNJOBUHISA-N 299.282 0.916 0 40 CCAB CCNc1nc(Oc2ccc(=O)n(C)n2)nc(SC)n1 16847813 VDKQWXOBTIDWRC-UHFFFAOYSA-N 294.340 0.911 0 40 CCAB CN(C)S(=O)(=O)N1CCCC[C@@H]1c1ccncn1 205672406 GTVNWPMXMDCJLH-LLVKDONJSA-N 270.358 0.810 0 40 CCAB Cc1noc(C)c1CCC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)C1 107286314 SCJPOMKPFMVDKK-MDZLAQPJSA-N 282.340 0.472 0 40 CCAB CC1(C)C[C@@H]2[C@H](O)C3=C(C[C@](C)(O)[C@@H]2C1)C(=O)O[C@@H]3O 253387543 MWDNWQAVYQDZQI-NFARPYDMSA-N 282.336 0.726 0 40 CCAB biogenic,in-vitro Cc1nn(C)c(C)c1C(=O)N[C@@H]1CCn2nccc2C1 575605550 QZNHZVRIHKHLHP-LLVKDONJSA-N 273.340 0.978 0 40 CCAB CCCCS(=O)(=O)NCc1nc(OC)nc(OC)n1 575608411 TYVUNPYVSCFQDN-UHFFFAOYSA-N 290.345 0.108 0 40 CCAB O=C(COc1cccc(-n2cnnn2)c1)NCc1ccco1 412025 KTOOYLWETYGFHI-UHFFFAOYSA-N 299.290 0.951 0 40 CCAB Cn1nccc1C(=O)NC1(C(=O)O)CCCCC1 36903056 XXAIXFFGRXRJRF-UHFFFAOYSA-N 251.286 0.937 0 40 CCAB CN1CCN(C(=O)CNC(=O)c2cccc(Cl)c2)CC1 25285435 FUJPPFDUDDXTOO-UHFFFAOYSA-N 295.770 0.844 0 40 CCAB O=c1c2sccc2ncn1C[C@@H](O)CN1CCOCC1 25238675 MARQMFKWEJNLRO-JTQLQIEISA-N 295.364 0.151 0 40 CCAB Cn1cnnc1[C@@H]1CCCN1S(=O)(=O)c1cn[nH]c1 72364567 VMMJUKJBGDJSRO-VIFPVBQESA-N 282.329 0.064 0 40 CCAB COC(=O)CSCC(=O)Nc1nnc(C)s1 4274234 AHTXKMHCDHMEFW-UHFFFAOYSA-N 261.328 0.691 0 40 CCAB Cn1cccc1[C@H](O)CCNS(=O)(=O)c1cccnc1 217940740 SCKANZMITPTLCO-CYBMUJFWSA-N 295.364 0.822 0 40 CCAB O=C(Cn1cccn1)NCCn1nc(C2CC2)ccc1=O 575620749 SUQZQZWUSFTQSH-UHFFFAOYSA-N 287.323 0.134 0 40 CCAB O=C(NCCCOC1CCCCC1)[C@@H]1C[C@H](O)CN1 40829816 UCFQWGXLZQPLSJ-AAEUAGOBSA-N 270.373 0.565 0 40 CCAB Cc1ccc(OCC(=O)N2CCN(C=O)CC2)cc1 323467 XJVONTAOIVEYJQ-UHFFFAOYSA-N 262.309 0.674 0 40 CCAB NC(=O)Cn1cc(C(=O)N2CCC[C@@H]2C2CCCC2)nn1 79687827 NUGDEYPJLSYHQS-GFCCVEGCSA-N 291.355 0.558 0 40 CCAB CN1CCN(CCCCNC(=O)c2ccccn2)CC1 41362623 ARFMUFILXDRPMH-UHFFFAOYSA-N 276.384 0.839 0 40 CCAB CC(C)(C)c1nnc(SCC(=O)NC2CC2)n1N 6096724 DIYCBXCRRRXZKE-UHFFFAOYSA-N 269.374 0.660 0 40 CCAB CN1C(=O)C=C(N2CCN(c3ccccc3)CC2)C1=O 61720964 ZIQZJRSYLDWGIR-UHFFFAOYSA-N 271.320 0.691 0 40 CCAB CNC(=O)CNCc1c[nH]nc1-c1cccs1 35052665 UBGRWQKNJTVVCF-UHFFFAOYSA-N 250.327 0.974 0 40 CCAB COC[C@@H](C)NC(=O)Cn1c(=O)cnc2ccccc21 3391019 VWVCLDUXTSHUTQ-SNVBAGLBSA-N 275.308 0.548 0 40 CCAB CN1N=C(C(=O)N(C[C@H]2CCOC2)C2CC2)CCC1=O 44941215 DRKYQKWKZRUMLI-SNVBAGLBSA-N 279.340 0.622 0 40 CCAB CC(=O)N1CCC(C(=O)Nc2ncccc2O)CC1 48389946 TVUZZOZMHPDUJF-UHFFFAOYSA-N 263.297 0.984 0 40 CCAB COC(=O)c1ccccc1NC(=O)C(=O)NCCN(C)C 2407608 OQCZRFNMERZMSC-UHFFFAOYSA-N 293.323 0.090 0 40 CCAB CN(CC(=O)NC1CC1)C(=O)[C@@H]1Cc2ccccc2O1 83857523 IRMFWHSNEOSLKL-ZDUSSCGKSA-N 274.320 0.727 0 40 CCAB NC1=Nc2nc3ccccc3n2[C@@H](c2csnn2)N1 48622117 RICCGBDHWWJRNZ-VIFPVBQESA-N 271.309 0.984 0 40 CCAB O=C1CSCN1CC(=O)N1CCC[C@H](n2ccnc2)C1 69815097 GLYBZXVSKCUUCU-NSHDSACASA-N 294.380 0.580 0 40 CCAB CONC(=O)N[C@@H]1CCCN(c2ncccn2)C1 48851336 NOKGWBNLCVXSAR-SECBINFHSA-N 251.290 0.306 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)O)cc1C 3887572 HEYLUDCGZDIEQI-CMPLNLGQSA-N 299.348 0.512 0 40 CCAB in-vitro COC[C@H](C)NC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 65412840 YQRQXKWPZUIBAC-NWDGAFQWSA-N 291.351 0.581 0 40 CCAB Cc1noc(C)c1CC(=O)Nc1nc(CC(N)=O)cs1 14164854 QTEGCDYBDJXVBQ-UHFFFAOYSA-N 294.336 0.957 0 40 CCAB CC(C)Cc1cc(C(=O)O)nc2nc(O)[nH]c(=O)c12 66442582 WEIANLGKIOWDFR-UHFFFAOYSA-N 263.253 0.920 0 40 CCAB biogenic O=C(O)CCNC(=O)c1cc(=O)c2ccccc2o1 19514536 LGJGRAUBWOYIEY-UHFFFAOYSA-N 261.233 0.998 0 40 CCAB Cc1cc(NC(=O)COC(=O)CNC(=O)C(C)(C)C)no1 15520006 XFYWWMLYQHCKLC-UHFFFAOYSA-N 297.311 0.627 0 40 CCAB Cc1cc(Cn2cc(S(=O)(=O)N(C)C)ccc2=O)no1 16117562 DFOIPAQHYCDIRW-UHFFFAOYSA-N 297.336 0.443 0 40 CCAB CN(CCOc1ccccc1)C(=O)[C@@H]1CCC(=O)N1 69385871 HYBGUPLFFNJQLW-LBPRGKRZSA-N 262.309 0.802 0 40 CCAB CCn1ccnc1CN1CCN([C@H]2C[C@H](C)OC2=O)CC1 69489369 GSDCUSHCLSFKLM-STQMWFEESA-N 292.383 0.725 0 40 CCAB COCCN1CCN([C@@H](C)c2nnc(C)o2)CC1 69652362 VSNDYYMIOIGXIG-JTQLQIEISA-N 254.334 0.703 0 40 CCAB CC(C)OC[C@H](O)CN(C)CC(=O)NC(C)(C)C 96990400 YVPFPMZQOZWBNW-LLVKDONJSA-N 260.378 0.619 0 40 CCAB NC(=O)C(=O)Nc1ccc(-c2nc(C3CC3)n[nH]2)cc1 95461230 HABJVCSUMXMHNM-UHFFFAOYSA-N 271.280 0.773 0 40 CCAB NC(=O)c1ccc(NC(=O)c2ccncc2F)cn1 95441819 QJBAXFWPPPVDBE-UHFFFAOYSA-N 260.228 0.967 0 40 CCAB O=S(=O)(NC1CC1)[C@H]1CCN(CCc2ccccn2)C1 95973140 TVLLADBYVOUFGB-AWEZNQCLSA-N 295.408 0.780 0 40 CCAB O=C(NCCc1ccccn1)[C@@H]1CCO[C@@H]2CCNC[C@H]21 306140417 UTGLKFHMTPYPKF-QLFBSQMISA-N 289.379 0.755 0 40 CCAB Cc1nn(C)c2c(=O)n(Cc3ccccc3)nnc12 32649152 PJAUIMXJIQEJNC-UHFFFAOYSA-N 255.281 0.882 0 40 CCAB O=C1C[C@@H]2CC[C@H](CN1)N2CC(=O)NCc1ccco1 72373430 OBMBTZUUBWAZEK-WDEREUQCSA-N 277.324 0.249 0 40 CCAB C[C@H]1OCCN(C(=N)NC(=N)N)[C@H]1c1ccccc1 6930940 SKTDEDLUEZMIRA-MWLCHTKSSA-N 261.329 0.866 0 40 CCAB NC[C@H]1CCCCN1S(=O)(=O)c1ccccn1 79440617 CVFUWNBKSMQEMN-SNVBAGLBSA-N 255.343 0.584 0 40 CCAB CCCNC(=O)c1ccc(OCC(N)=O)c(OC)c1 44872256 NVFXQTMOHRYCRT-UHFFFAOYSA-N 266.297 0.699 0 40 CCAB C[C@]1(O)[C@H](CO)O[C@@H](Oc2ccccc2)[C@](C)(O)[C@@]1(C)O 43509483 XHRFLHCENKCREB-AICCOOGYSA-N 298.335 0.036 0 40 CCAB CN(C)c1noc(CNC(=O)NCC(F)(F)F)n1 225433855 UIXRVVZEXCWRFP-UHFFFAOYSA-N 267.211 0.497 0 40 CCAB COc1cccc(CC(=O)N2CC[C@H]3NC(=O)C[C@@H]32)c1 96081137 OFVAGCIFJQLAID-OLZOCXBDSA-N 274.320 0.727 0 40 CCAB Cn1c(C(=O)NC(CO)CO)c(Cl)c2ccccc21 97374790 OYBFIMYHQCYBRT-UHFFFAOYSA-N 282.727 0.915 0 40 CCAB Cc1cc(CN2C[C@@H]3COC[C@]3(CN(C)C)C2)no1 96108260 MUAWUKQERLDMCZ-OCCSQVGLSA-N 265.357 0.993 0 40 CCAB CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)c1ccccc1 96486996 MIKQNDUMYHCDAO-CHWSQXEVSA-N 278.352 0.997 0 40 CCAB CN(C)C[C@H]1CSCCCN1C(=O)c1cn(C)nn1 90700166 UZKSDWJSQXWADU-JTQLQIEISA-N 283.401 0.324 0 40 CCAB CN1CCOCC12CCN(S(=O)(=O)C1CC1)CC2 96048909 MUYPHBBXWYWUNZ-UHFFFAOYSA-N 274.386 0.275 0 40 CCAB CNC(=O)[C@H]1CN(c2nc(C)cc(C)n2)CCN1C(C)C 247985957 IRQTVJUZWALJKD-CYBMUJFWSA-N 291.399 0.738 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CN)C(=O)O)cc1 242538695 JCGXZSDWZYIQHX-MBNYWOFBSA-N 297.376 0.789 0 40 CCAB CN(C(=O)c1ccncn1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257288473 PUICKRCQPOYGJA-MGPQQGTHSA-N 290.367 0.536 0 40 CCAB CNc1nnc([C@]2(C)CC2(Cl)Cl)c(=O)n1N 255187692 GECNTSVYZIFSTK-ZETCQYMHSA-N 264.116 0.229 0 40 CCAB O=c1[nH]c2ccsc2c(=O)n1C1CCNCC1 96516019 RGCBLBNEKJLDCN-UHFFFAOYSA-N 251.311 0.676 0 40 CCAB CCOCC(=O)NCC1CCN(C(=O)OC)CC1 43981941 BGLRCXWIYSCUBY-UHFFFAOYSA-N 258.318 0.618 0 40 CCAB COC(=O)NCC(=O)Nc1nc2c(s1)CCC2 48318521 RGQNNDMJTAORGM-UHFFFAOYSA-N 255.299 0.926 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CCNS(C)(=O)=O 49067218 GVJQBMBOCZEYGI-VHSXEESVSA-N 262.375 0.621 0 40 CCAB O=C1CC[C@H](C(=O)Nc2nc3c(s2)C(=O)NCCC3)N1 96124374 JWJRIDFAKKBZDZ-SSDOTTSWSA-N 294.336 0.036 0 40 CCAB Cn1cc(CN2CCS(=O)(=O)C(C)(C)C2)cn1 89919586 REFSFXSIOVHLAZ-UHFFFAOYSA-N 257.359 0.429 0 40 CCAB Cc1nc(C(=O)N2CCC[C@H]2C(N)=O)ccc1F 1889098670 KOXFVUSMHFDSDE-JTQLQIEISA-N 251.261 0.619 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)c1ccc(N(C)C)cc1F 1548448252 WQXAHLVBSDSAFF-CHWSQXEVSA-N 281.331 0.608 0 40 CCAB CC(=O)OCCOCCOCCOCCOC(C)=O 5227067 DXYGJDUJLDXFOD-UHFFFAOYSA-N 278.301 0.162 0 40 CCAB CNC(=O)c1ccc(CN(C)C(=S)NCCOC)cc1 7404516 AYMZCKQJYUKPMP-UHFFFAOYSA-N 295.408 0.999 0 40 CCAB C[C@H](O)CN(C[C@H](C)O)C(=O)Cc1ccccc1 41320936 YBADQXMITPFHSZ-RYUDHWBXSA-N 251.326 0.819 0 40 CCAB CC(=O)N1CCN(CCC(=O)Nc2cc(C)on2)CC1 28634164 IGSCUDFEIKCREV-UHFFFAOYSA-N 280.328 0.476 0 40 CCAB O=C(CN1CCC[C@@H](O)C1)NC(=O)NC1CCCCC1 39490627 ABOBMUXURUIASC-GFCCVEGCSA-N 283.372 0.602 0 40 CCAB CC1CC(C(=O)N2CCOC[C@@]3(CN(C)C(=O)CO3)C2)C1 1614934693 SIKMGNGASBRMND-KOHJWAIASA-N 296.367 0.119 0 40 CCAB CCOC[C@]12COC[C@H]1CN(C(=O)c1ccnn1C)C2 1565542143 VSSPDQMNPZSGKE-BXUZGUMPSA-N 279.340 0.545 0 40 CCAB O=C1C[C@H](n2c(=O)oc3ccccc32)[C@H]2CO[C@@H]1O2 1050184 SDNPWXVGSFCVMZ-XXILOJSOSA-N 261.233 0.850 0 40 CCAB O[C@@]12C[C@@H]([C@H]3CO[C@@H]1O3)n1nc(-c3ccncc3)nc1N2 6659622 QOEOZTISZNOAIP-JQEKQURRSA-N 287.279 0.141 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N[C@@H]1CCSC1=O 1775966086 SQQUEEHMQWRWRI-MRVPVSSYSA-N 253.327 0.799 0 40 CCAB O=C(NCc1nc2ccccc2[nH]1)c1cc(O)ncn1 225524571 WONGCAYAVWGCJD-UHFFFAOYSA-N 269.264 0.989 0 40 CCAB CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=O)CC1 6871636 QAXIVWJQFJXXOR-UHFFFAOYSA-N 275.312 0.176 0 40 CCAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100012486 VJRHTNSLYDVIAG-QHZLYTNSSA-N 263.293 0.903 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1F 50242081 PHLKAWPGPMTNKU-MRVPVSSYSA-N 274.317 0.556 0 40 CCAB O=S(=O)(N1CCOCC1)N(C[C@H]1CCOC1)C1CC1 40525017 JJQGCBRRMVIHBH-LLVKDONJSA-N 290.385 0.064 0 40 CCAB COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CNC(=O)C1CC1 101178331 OADHVAUBGHXLSN-UKJIMTQDSA-N 294.351 0.217 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NN2CCOCC2)cc1 238343 LQKKAHKJONXYPX-UHFFFAOYSA-N 299.352 0.171 0 40 CCAB Cc1cnn(CCN[C@H](C)C(=O)N2CCCC2)c1 69770182 BWKHLRRCHITBMR-GFCCVEGCSA-N 250.346 0.792 0 40 CCAB COc1ccc(OC)c(-n2nnnc2SCC(N)=O)c1 415289 SVGPLACKKDUBQY-UHFFFAOYSA-N 295.324 0.257 0 40 CCAB Cc1ccc(CC(=O)N2CCN(CCO)CC2)s1 78698649 DDOHHGXMMUULPB-UHFFFAOYSA-N 268.382 0.736 0 40 CCAB NC(=O)NCCc1cccc(CCNC(N)=O)c1 3845288 ASENOTXUFGLILE-UHFFFAOYSA-N 250.302 0.108 0 40 CCAB CC(C)CN1CCO[C@@H](CNC(=O)c2ccc(O)nn2)C1 22693297 WTJSYMZYXMLVTR-NSHDSACASA-N 294.355 0.269 0 40 CCAB COc1cc(/C=C/C(=O)NS(C)(=O)=O)cc(OC)c1 42279301 BAUIHOFPSGYXRJ-SNAWJCMRSA-N 285.321 0.793 0 40 CCAB COc1cc(CCC(=O)N2CCNC(=O)C2)cc(OC)c1 23420684 JJWOTJHGJXJPBY-UHFFFAOYSA-N 292.335 0.595 0 40 CCAB CC(=O)NCCNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2 104812304 WCMFRPQAHCYFPD-DCAQKATOSA-N 255.387 0.775 0 40 CCAB O=C(NC(=S)NCCN1CCOCC1)c1ccco1 25140062 BHVDERXVJGWEFM-UHFFFAOYSA-N 283.353 0.216 0 40 CCAB CCOC(=O)C1=C(C)O[C@@]2(O)C[C@H]1[C@H]1CO[C@@H]2O1 100741172 MCZHXNNYIMTKRZ-MDSNHJATSA-N 256.254 0.304 0 40 CCAB CCOC(=O)C(=O)NCCc1ccc(OC)c(OC)c1 1548018 QZQCZJGGHQMDTC-UHFFFAOYSA-N 281.308 0.926 0 40 CCAB biogenic Cc1nc2nc(N)nn2c(C)c1CC(=O)N[C@H](C)C1CC1 25593650 CJRIYDIGEHAKCP-SSDOTTSWSA-N 288.355 0.781 0 40 CCAB CCOC(=O)c1cc(C(C)C)nc2c1c(=O)[nH]c(=O)n2C 58148377 YWGPZJPOTRHDBB-UHFFFAOYSA-N 291.307 0.922 0 40 CCAB Cc1c(C(=O)NCCC(=O)NC(C)C)cnn1C 45920271 ZMYCKDDHOLMBLU-UHFFFAOYSA-N 252.318 0.373 0 40 CCAB CS(=O)(=O)N(CCCC(N)=O)c1ccccc1F 113965808 HAWUWVLYVTZLRE-UHFFFAOYSA-N 274.317 0.857 0 40 CCAB COCC(=O)NCc1ccc(CS(C)(=O)=O)cc1 48807906 FKDOJAGPMSNHAL-UHFFFAOYSA-N 271.338 0.494 0 40 CCAB CCN(C)CCNC(=O)C1CCN(C(=O)C2CC2)CC1 65440385 WCTQEGZHYMZDGS-UHFFFAOYSA-N 281.400 0.703 0 40 CCAB COC(=O)CNC(=O)c1cnn(-c2ccccc2)c1 8936189 BJMKSWXSQRLEPE-UHFFFAOYSA-N 259.265 0.775 0 40 CCAB Cc1cc(NC(=O)C(=O)NCc2ccccn2)no1 9061259 PZGANCFZZIPXNG-UHFFFAOYSA-N 260.253 0.633 0 40 CCAB O=C(CN1CSCC1=O)Nc1ccc2c(c1)OCCO2 9420118 DLCXZSSXYZWLNG-UHFFFAOYSA-N 294.332 0.929 0 40 CCAB CNC(=O)CNS(=O)(=O)/C=C/c1ccc(Cl)cc1 8168552 KHGUQRNMPBJWDF-VOTSOKGWSA-N 288.756 0.976 0 40 CCAB Cc1cnn([C@H](C)[C@@H](C)NCCS(C)(=O)=O)c1 69459689 AABKMGOFRWUXIY-GHMZBOCLSA-N 259.375 0.775 0 40 CCAB C[C@H](O)CN1CCN(Cc2ncc(Cl)n2C)CC1 69652175 NDHXUNUQRQAVKE-JTQLQIEISA-N 272.780 0.572 0 40 CCAB C[C@H]1CCN(C(=O)NCCNC(=O)c2ccn[nH]2)C[C@H]1C 96500180 SQJLWHZOXVFXLQ-WDEREUQCSA-N 293.371 0.827 0 40 CCAB CC[C@@H]1CN(C(=O)c2cnns2)C[C@@H]1N1CCOCC1 84736134 GVMUAHLKLNRWNV-MNOVXSKESA-N 296.396 0.721 0 40 CCAB C[C@H]1CC[C@@H](C)N1[C@@H](C)C(=O)NCc1nccc(N)n1 95429577 WGDQIFLXZBBUOY-AXFHLTTASA-N 277.372 0.936 0 40 CCAB COC[C@@H]1CC2(CCNCC2)CN1S(=O)(=O)C1CC1 306123917 BAKNYNKBJUEWQF-NSHDSACASA-N 288.413 0.569 0 40 CCAB Cc1noc(CNC(=O)c2cn(Cc3ccccc3)nn2)n1 75127953 ZSYFHBBYFDYGOS-UHFFFAOYSA-N 298.306 0.948 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccccc2Cn2cncn2)N1 89813933 CLULZMNOHUFAJK-ZDUSSCGKSA-N 299.334 0.221 0 40 CCAB CCN1CCN(CCNC(=O)Nc2cc(C)nn2C)CC1 89977333 GBWHPTJWQKEEON-UHFFFAOYSA-N 294.403 0.488 0 40 CCAB NC[C@@H]1OCCc2cn(CC3CCOCC3)nc21 306133469 MMHVKQOJAXAYNK-LBPRGKRZSA-N 251.330 0.882 0 40 CCAB CN(Cc1noc2c1CCCC2)C[C@@]1(O)CNCCOC1 77338140 KLOAROXXZBIPGJ-HNNXBMFYSA-N 295.383 0.336 0 40 CCAB Cc1nnc(CNC(=O)C(=O)N[C@@H](C)c2ccccc2)o1 38946030 OIVAPGWRLADCEW-VIFPVBQESA-N 288.307 0.872 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2C)o1 30706252 QBVWQHFEXSJXGB-QMMMGPOBSA-N 288.325 0.049 0 40 CCAB O=C1CCSC[C@H](C(=O)Nc2cccnc2)N1 75171298 OHQKTDRQBJGTKC-SECBINFHSA-N 251.311 0.642 0 40 CCAB CNC(=O)[C@H]1CCCN(C(=O)c2cnn(C)c2)C1 72368560 QGMZALOLNCEDJU-VIFPVBQESA-N 250.302 0.018 0 40 CCAB CN1CCN(CCCNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1 72403912 VSEIATKRXZRGLQ-NWDGAFQWSA-N 297.399 0.097 0 40 CCAB Cn1ccnc1CNC(=O)[C@@H]1CCN(c2ncccn2)C1 72352823 SMMLZUSQWHQZKA-LLVKDONJSA-N 286.339 0.353 0 40 CCAB O=C1CC(N[C@H]2CCS(=O)(=O)C2)=NN1c1ccccc1 40177524 OURLHXLIUCKCBN-JTQLQIEISA-N 293.348 0.514 0 40 CCAB Cc1nn(Cc2nnnn2-c2ccccc2)c(=O)s1 192457692 BKILLCHQOAAQAK-UHFFFAOYSA-N 274.309 0.637 0 40 CCAB COc1ccccc1-c1cn2nnc(C(=O)O)c2c(=O)[nH]1 98211139 WZCUCKITMVFEHE-UHFFFAOYSA-N 286.247 0.791 0 40 CCAB OCCNNc1nc2nonc2nc1N1CCCCCC1 98086428 ZPEUKPQKXFJVOP-UHFFFAOYSA-N 293.331 0.302 0 40 CCAB C[C@@H]1CCCN1C(=O)C1=NO[C@]2(CCCNC2)C1 96157272 XUDAGHOQWKRMMP-ZWNOBZJWSA-N 251.330 0.896 0 40 CCAB CN(C)C(=O)N1CC[C@@H](O)[C@@H]1Cc1cnn(C)c1 96061630 XDSOBTUFXJYEBC-WDEREUQCSA-N 252.318 0.079 0 40 CCAB Cc1ccc([C@@H](N)c2n[nH]c(Cn3cncn3)n2)cc1 95534115 LKMAZECZIYHXCW-GFCCVEGCSA-N 269.312 0.801 0 40 CCAB CN(C)C(=O)[C@@H]1CN(c2ncccn2)Cc2ccnn21 248001778 NVFALGBNARUUNR-NSHDSACASA-N 272.312 0.323 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]1O2 248016244 QIZVVMKHGULDSJ-YNEHKIRRSA-N 278.356 0.098 0 40 CCAB CCOCC(=O)NCCn1ccc(-c2cnccn2)n1 253471819 FVEGYWZKTADUHT-UHFFFAOYSA-N 275.312 0.493 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)C2(C)CCN(C)CC2)CCO1 257200074 ABWYIHHPOVILOS-OAHLLOKOSA-N 297.399 0.082 0 40 CCAB Cc1nc(O)cc([C@@H]2COCCN2Cc2ccnn2C)n1 257235932 HACLMAURCLYNOA-ZDUSSCGKSA-N 289.339 0.798 0 40 CCAB Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)c3cn[nH]c3)C2)n1 257308984 TZAMCJQEBFIXNB-SECBINFHSA-N 281.341 0.619 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H]1O 257339754 ZDAVCLIBGOAONN-NQBHXWOUSA-N 250.298 0.279 0 40 CCAB Cc1c[nH]c([C@@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1 257259207 KXIJXXFKQMEDQP-JTQLQIEISA-N 281.341 0.967 0 40 CCAB CCCC(=O)N1Cc2ccnn2[C@H](CNC(=O)COC)C1 575402930 DVFKLJBNJXUFKN-GFCCVEGCSA-N 294.355 0.329 0 40 CCAB C[C@@H](CO)NC(=O)NCCOc1ccc2c(c1)OCO2 48542888 YCBDLGNEXLKBFT-VIFPVBQESA-N 282.296 0.474 0 40 CCAB Cn1ncc2cnn(CCOCC(F)(F)F)c2c1=O 96007486 BKFFENNSACZMKT-UHFFFAOYSA-N 276.218 0.709 0 40 CCAB Cc1ncn(CC(=O)N2Cc3cccnc3C2)c(=O)c1C 585394074 WSFJVMYGWRNACJ-UHFFFAOYSA-N 284.319 0.798 0 40 CCAB CN(CCc1ccccc1)[C@@H]1COC[C@@H](O)[C@H]1O 1615152730 VDMGRZDUCQZHLV-MCIONIFRSA-N 251.326 0.282 0 40 CCAB CNC(=O)[C@H](C)CN(C)[C@H](C)C(=O)NCC(F)(F)F 108124013 BBEAQNFQBMDESV-HTQZYQBOSA-N 283.294 0.367 0 40 CCAB CO[C@]12NC(=O)NC(=O)[C@@]1(c1ccccc1)C[C@H](C)O2 5759761 PPQCSVAORPBWNF-QCZZGDTMSA-N 276.292 0.873 0 40 CCAB O=C(NCCn1ncccc1=O)c1ccc(F)cc1F 11856293 ICLHBVOAHBNIPS-UHFFFAOYSA-N 279.246 0.952 0 40 CCAB COC(=O)Cc1sc(NC(C)=O)nc1C(=O)OC 16321585 FUHHJKUYQKQCQJ-UHFFFAOYSA-N 272.282 0.604 0 40 CCAB Cn1c(=O)c2[nH]c([C@@H]3CC=CCC3)nc2n(C)c1=O 17420233 VUVQIGQQUJUTRY-MRVPVSSYSA-N 260.297 0.784 0 40 CCAB NC(=O)C1CCN(C(=O)COc2ccc(F)cc2)CC1 19935056 GGRORQKAVAQNCD-UHFFFAOYSA-N 280.299 0.928 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)C3CC(O)C3)CC[C@H]2C1 1565545703 LCGFEMIIPFFYHV-VXGQWTEUSA-N 296.411 0.715 0 40 CCAB COC(=O)CSc1nnc2[nH]c(=O)c(C)c(C)n12 4250437 DTCMMMXCZCGZML-UHFFFAOYSA-N 268.298 0.300 0 40 CCAB O=c1c2ccnn2ccn1Cc1cc(=O)n2ccccc2n1 1775970544 FJARXPQHRHZULU-UHFFFAOYSA-N 293.286 0.552 0 40 CCAB CNC(=O)C(=O)NCC1CCN([C@H]2CCSC2)CC1 225574426 OSFZAABPSPPUJV-NSHDSACASA-N 285.413 0.066 0 40 CCAB NC(=O)CN1CCC[C@H](COc2nccs2)C1 2298172793 XNSWLPLXSMTOQP-VIFPVBQESA-N 255.343 0.719 0 40 CCAB O=C1OCC[C@H]1N1CCN(C(=O)c2ccco2)CC1 30146218 SNRQKSQIMXXGNJ-SNVBAGLBSA-N 264.281 0.353 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)c1ccc(O)nn1 40108983 PQBJNDPXAHNKLG-UHFFFAOYSA-N 297.278 0.088 0 40 CCAB CCOC(=O)c1nc(CC(=O)Nc2cc(C)on2)no1 40288460 YGRFVUBMXLBHLJ-UHFFFAOYSA-N 280.240 0.724 0 40 CCAB C[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)C[C@H](C)O1 40474046 MDOUYMZZFJMQNK-IUCAKERBSA-N 253.302 0.230 0 40 CCAB Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(N)=O 32770497 DEADVHMSYPNWNW-UHFFFAOYSA-N 285.369 0.689 0 40 CCAB CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)C1=O 168444 RFZBVKYVEUTCMN-VIFPVBQESA-N 267.306 0.839 0 40 CCAB CC[C@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 8342998 RXJBGDCPQQZIMF-ZETCQYMHSA-N 269.326 0.933 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 6578731 WUUONZKMEQFKBM-UHFFFAOYSA-N 272.326 0.062 0 40 CCAB NC(=O)CSC1=N[C@H]2C=Cc3nsnc3[C@@H]2N1 6613367 VUWFSIGZWLMWLZ-MHTLYPKNSA-N 267.339 0.152 0 40 CCAB CS(=O)(=O)c1ccccc1CC(=O)NC1CC1 41510935 BFVBCCCTMZOLOX-UHFFFAOYSA-N 253.323 0.911 0 40 CCAB CCOc1cccc(-c2nnc(SCC(N)=O)n2N)c1 531171 PPMDUKSWVPDBCU-UHFFFAOYSA-N 293.352 0.635 0 40 CCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)O 22144126 OZPONAOYMGAHMA-VIFPVBQESA-N 272.326 0.487 0 40 CCAB COc1ccc(NC(=S)NNC(N)=S)cc1 9189525 HVEPQQIXSQESIR-UHFFFAOYSA-N 256.356 0.730 0 40 CCAB CN(CC(N)=O)CC(=O)N(C1=CCCCC1)C1CC1 55059632 TYAJLUXSYBXOAB-UHFFFAOYSA-N 265.357 0.852 0 40 CCAB CCn1ccnc1SCC(=O)N[C@H]1CCCCNC1=O 42155246 YPVNWJOZSOFLED-JTQLQIEISA-N 296.396 0.780 0 40 CCAB Cc1nn(C)c(C)c1CNC[C@@H]1CN(C2CC2)CCO1 106380945 MUCJHUMOQQTIOT-CQSZACIVSA-N 278.400 0.990 0 40 CCAB COC(=O)[C@@]12C[C@H]3C[C@H](C[C@@](C(=O)OC)(C1)C3=O)C2=O 100367891 AGCGBVXRBQTMPO-ZIIBWEGUSA-N 280.276 0.277 0 40 CCAB O=C(O)[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1 43704426 ZUYNQYPLRXUUDO-NSHDSACASA-N 289.291 0.209 0 40 CCAB in-vitro C[C@H]1CCCN([C@H](C)CNS(=O)(=O)NC2CC2)C1 108333739 UJMIFOKXHLYUNB-WDEREUQCSA-N 275.418 0.693 0 40 CCAB C[C@H]1CN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 44914643 AGNYUHJILJVILM-AXFHLTTASA-N 290.385 0.240 0 40 CCAB O=C(O)CN1C(=O)C(=O)N(Cc2ccccc2Cl)C1=O 2243921 COKBBCBKQGARNO-UHFFFAOYSA-N 296.666 0.715 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)OCc1nc(N)nc(N)n1 12870625 SOYFMLUCGDTNEY-QMMMGPOBSA-N 289.295 0.547 0 40 CCAB CCN(CC)S(=O)(=O)NCc1ccnc(OC)c1 29392575 VZNNIPDVDRCSFA-UHFFFAOYSA-N 273.358 0.766 0 40 CCAB O=C(NCc1ccccc1)NC[C@H]1CCS(=O)(=O)C1 12986500 ZMRSNYUAFGYUBR-GFCCVEGCSA-N 282.365 0.921 0 40 CCAB O=C(/C=C/c1ccccc1)NCC(=O)N1CCOCC1 12914311 SPBYGXDNTSMGAS-VOTSOKGWSA-N 274.320 0.675 0 40 CCAB O=C1CC[C@H](NC(=O)C2(c3ccccc3)CC2)C(=O)N1 82261588 OFLWKENWEYTVNT-NSHDSACASA-N 272.304 0.640 0 40 CCAB CCNC(=O)CN1CCN(Cc2cccnc2Cl)CC1 65477462 ZCGNKEFAKWCWHH-UHFFFAOYSA-N 296.802 0.989 0 40 CCAB CS(=O)(=O)CCn1nc(-c2ccc(F)cc2)oc1=O 65590614 MSFIRKZTUACSBO-UHFFFAOYSA-N 286.284 0.687 0 40 CCAB CN(CC(=O)NC1CC1)c1ncnc2c1cnn2C 14267015 SDECJBZPADGDIH-UHFFFAOYSA-N 260.301 0.078 0 40 CCAB CCOc1ccccc1OCC(=O)O[C@H](C)C(N)=O 5992374 XHZDLERRRIMDJK-SECBINFHSA-N 267.281 0.881 0 40 CCAB O=C(CO)N1CCO[C@@]2(CCCC[C@H]2N2CCCC2)C1 306136904 QGIWOIWFBDVTQM-HIFRSBDPSA-N 282.384 0.615 0 40 CCAB C[C@H](CN1CCOCC1)OC(=O)c1ccnn1C 97107121 XFKUMZMPGRJCKG-SNVBAGLBSA-N 253.302 0.298 0 40 CCAB CN(Cc1nc([C@@H]2CCOC2)no1)C1CCNCC1 96153554 SEHYHNFQHMJZAP-SNVBAGLBSA-N 266.345 0.757 0 40 CCAB NC(=O)CCN1C(=O)C[C@H](Cc2ccc(F)cc2)C1=O 71914126 QGZZVUHUOWJRHK-JTQLQIEISA-N 278.283 0.619 0 40 CCAB CN1CCO[C@@H](CNCc2ccccc2-n2cncn2)C1 72274498 FLMGGAKKXOOICG-AWEZNQCLSA-N 287.367 0.688 0 40 CCAB CCN(CC)CC(=O)N[C@@H]1CCc2nccn2C1 72278601 AMHNRTSWZSVKHE-LLVKDONJSA-N 250.346 0.656 0 40 CCAB CCOC[C@@H](O)CN1CC[C@H](N(C)Cc2noc(C)n2)C1 95402646 KUPNMBZJRZGVQV-STQMWFEESA-N 298.387 0.282 0 40 CCAB C[C@@H](N)[C@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 95970950 ICSCEQMZWCIYFO-ZWNOBZJWSA-N 266.316 0.943 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCN2CCC[C@@H]2C1 28232874 KJRCIPHCLHQXRM-LLVKDONJSA-N 285.369 0.760 0 40 CCAB Cc1ccc(CNC(=O)[C@H]2CCCN2S(C)(=O)=O)o1 32611718 GEHRFNOXMUXDEA-LLVKDONJSA-N 286.353 0.628 0 40 CCAB Nc1ccc(-c2n[nH]c(CCN3CCOCC3)n2)cc1 62719535 WJLKGJQBZAWSTB-UHFFFAOYSA-N 273.340 0.929 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(CO)C(=O)O 218435999 DRAIUXQFGIFPKE-HOSYDEDBSA-N 288.296 0.399 0 40 CCAB CCCC(=O)N(CCC(=O)OC)[C@H]1CCS(=O)(=O)C1 32641451 XKRDRLIJWIRGLL-JTQLQIEISA-N 291.369 0.365 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(CN)CO 218381190 DDDIZISGMUMPRN-GRYCIOLGSA-N 289.784 0.788 0 40 CCAB COC(=O)c1cnc2nc(C(F)(F)F)nn2c1N 38701076 HGJRBJYUANXRRA-UHFFFAOYSA-N 261.163 0.512 0 40 CCAB Nc1ncc(CN[C@H](Cc2ccccc2)C(=O)O)cn1 218759105 GUHDTUQZRZNZDJ-GFCCVEGCSA-N 272.308 0.844 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCc2cccnc2)N1 75171148 STUYFSCOWQUQRO-JTQLQIEISA-N 265.338 0.320 0 40 CCAB C[C@@]1(C(N)=O)CCCN(C(=O)c2cscn2)C1 72355259 MOCYNCODFDITJI-LLVKDONJSA-N 253.327 0.871 0 40 CCAB COC(=O)[C@H](NC1CCN(C(C)C)CC1)[C@H](C)O 191962581 WZXCKALGLRFKGY-CMPLNLGQSA-N 258.362 0.371 0 40 CCAB COc1ccccc1C(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468641 PVJLLNZYCYYVSV-CKYFFXLPSA-N 265.309 0.557 0 40 CCAB CCN(CCO)S(=O)(=O)c1cnc(NC(C)=O)s1 223811089 VGMBOVKTYZJRCN-UHFFFAOYSA-N 293.370 0.104 0 40 CCAB NC(=O)CN1CCC[C@H](c2ncc3n2CCCC3)C1 225725300 AVWPQNKYIFTDEV-NSHDSACASA-N 262.357 0.884 0 40 CCAB C[C@@H]1CCO[C@@H]1C(=O)N1CCC(n2ccnn2)CC1 96487035 PYAHYGOOEQRKRB-PWSUYJOCSA-N 264.329 0.867 0 40 CCAB c1cnc(N2C[C@@H]3CN(C[C@H]4CCOC4)C[C@@H]3C2)nc1 96190040 GTKFLFDMTLTOMO-MCIONIFRSA-N 274.368 0.881 0 40 CCAB COCC(=O)N1CCn2cc(CN3CCCCC3)nc2C1 96197276 NALOQUGRZPTFLL-UHFFFAOYSA-N 292.383 0.858 0 40 CCAB Cn1ncc(C(=O)NCCN2CCOCC2)c1Cl 96181079 QXOHQFUGVVQRIL-UHFFFAOYSA-N 272.736 0.136 0 40 CCAB COCCNC(=O)C[C@@H]1COC[C@H]2CN(CC3CC3)C[C@@H]12 96057201 RTDQYTXYZAIGKJ-KFWWJZLASA-N 296.411 0.744 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@@H](O)c2cccs2)c1 96026000 SJFFDVHUMRFAFX-MRVPVSSYSA-N 287.366 0.494 0 40 CCAB CCCN(C(=O)[C@@H](C)CSC)[C@@H]1CC(=O)N(C)C1=O 241132750 JLKKOAZUSHOYMY-VHSXEESVSA-N 286.397 0.981 0 40 CCAB CNCC(=O)N1CC[C@@H]2[C@@H](CCCC(=O)N2CCOC)C1 257240905 HVQYKXXPBRSSKX-QWHCGFSZSA-N 297.399 0.082 0 40 CCAB Cn1ccnc1C(=O)N1CCO[C@H](c2cnccn2)C1 257220040 DJGJQFIOQXLHGU-NSHDSACASA-N 273.296 0.424 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cnccn1 257331390 XSQOMHDDWIAMFK-LLVKDONJSA-N 273.296 0.722 0 40 CCAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)CC[C@@H](N)C(=O)O)O1 585285615 PNNYLFHSSKMOCD-VWYCJHECSA-N 284.356 0.737 0 40 CCAB C[C@@H]1C[C@@H](N2CCO[C@H](Cn3cccn3)C2)C(=O)O1 69415364 QQDGMLSYXPFZMG-GRYCIOLGSA-N 265.313 0.288 0 40 CCAB O=C1O[C@@]2(O)c3ccccc3C(=O)N2N2CCC[C@@H]12 5015070 NMDDAIMQDGFEGR-GWCFXTLKSA-N 260.249 0.181 0 40 CCAB CCOC(=O)C1=CC[C@@H](n2cc(F)c(=O)[nH]c2=O)O1 5022881 ZDAQKASXJWDEJK-QMMMGPOBSA-N 270.216 0.042 0 40 CCAB C[C@H]1CCc2nc(N)nc(CC3CC(=O)NC(=O)C3)c2C1 5082363 LQAPHWCVKROGDW-QMMMGPOBSA-N 288.351 0.779 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 19462722 QLJKAEOXWVZMMB-GMTAPVOTSA-N 290.367 0.808 0 40 CCAB CC1=NN(c2ccccc2)C(=O)[C@@H]1N(C)CS(=O)(=O)O 504431646 VNNUIMZKWFAILV-LLVKDONJSA-N 297.336 0.555 0 40 CCAB in-vitro CO[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC3(CCCCC3)O[C@H]21 247829162 GWIJXRQWFMLKAN-CSYMLDBXSA-N 274.313 0.155 0 40 CCAB CCn1cnn(CN2CCN(C(=O)N(C)C)CC2)c1=S 36397924 BTOOWDALOXQTKG-UHFFFAOYSA-N 298.416 0.691 0 40 CCAB O=C(c1ccc(O)nn1)N1CCC[C@@H](c2ccn[nH]2)C1 67756135 DWJDVSVDGIMVOA-SECBINFHSA-N 273.296 0.925 0 40 CCAB CN1CC[C@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@@H]2C1=O 1565543067 PHFDKZPKGYTNPT-GWCFXTLKSA-N 291.326 0.700 0 40 CCAB Cc1nnc(CNC(=O)C(=O)NCc2ccc(F)cc2)o1 38946065 GZDKXOVPLUKBGK-UHFFFAOYSA-N 292.270 0.450 0 40 CCAB O=C([C@H]1CN(c2ccncn2)CCO1)N1CCSCC1 2298183884 PMBSYDSZHTVXBU-LLVKDONJSA-N 294.380 0.257 0 40 CCAB CCCCN1C[C@@H](C(=O)NC[C@H]2CCCO2)CC1=O 20582838 NEDZGIAPYGHQBS-NWDGAFQWSA-N 268.357 0.930 0 40 CCAB Cc1cc(=O)n2nc(NC(=O)Cc3ccccc3)nc2[nH]1 101000907 HMXIQWJIQZVTOJ-UHFFFAOYSA-N 283.291 0.907 0 40 CCAB C[C@H](NS(=O)(=O)c1cnn(C)c1)[C@H]1CCCO1 40528102 NRZXEXPRQSGKIU-WCBMZHEXSA-N 259.331 0.266 0 40 CCAB O=C1CN(C(=O)c2ccn(-c3ccc(F)cc3)n2)CCN1 40514006 DFFITIVLTQSCKC-UHFFFAOYSA-N 288.282 0.583 0 40 CCAB COC[C@H](C)NC(=O)c1csc(NC(C)=O)n1 32660582 POBZLOSJZOKQLI-LURJTMIESA-N 257.315 0.866 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1c(C)noc1C 2650500 ZWDHPIIJDUVXNP-SSDOTTSWSA-N 269.257 0.292 0 40 CCAB CCOC(=O)C1(C(=O)NCCCCN2CCOCC2)CC1 76060906 DLFKSUJJMWNGFF-UHFFFAOYSA-N 298.383 0.558 0 40 CCAB Cn1ccnc(NC(=O)c2cc(-n3cccn3)ccn2)c1=O 79064236 ZLWWXTWNICBNKA-UHFFFAOYSA-N 296.290 0.613 0 40 CCAB CC[C@@H](Sc1nnc2[nH]c(=O)cc(C)n12)C(=O)OC 4249987 WOKLEERAZUNCMS-SSDOTTSWSA-N 282.325 0.770 0 40 CCAB COCC[C@@H](NC(=O)[C@@H]1COc2ccccc2C1)C(=O)O 52784587 ZVFUMALUGCKGKH-NWDGAFQWSA-N 293.319 0.844 0 40 CCAB CC(C)CN1CCC2(CC1)NC(=O)N(CC(=O)O)C2=O 57842361 ZTHDSIPIKDPZQA-UHFFFAOYSA-N 283.328 0.113 0 40 CCAB O[C@@]12C[C@@H]([C@H]3CO[C@H]1O3)n1c(nc3ccccc31)N2 102981635 QGHPNPRMVWMCGJ-NOHGZBONSA-N 259.265 0.837 0 40 CCAB CNS(=O)(=O)[C@@H]1CCN(Cc2ccc(OC)cc2)C1 92068378 ABKUPIKTOADMGB-CYBMUJFWSA-N 284.381 0.819 0 40 CCAB O=C(Cn1nnn(-c2cccs2)c1=O)NCC1CCC1 26143353 OJFDYEOMBCFYMR-UHFFFAOYSA-N 293.352 0.407 0 40 CCAB CC(=O)N[C@@H]([C@@H]1C(=O)NN=C1C)C(Cl)(Cl)Cl 100989712 XFTHKTNRRGKVAM-RITPCOANSA-N 286.546 0.983 0 40 CCAB COc1ccc(-c2nnc(CN3CCNC(=O)C3)o2)cc1 27349004 LUWDPISSTYKBPK-UHFFFAOYSA-N 288.307 0.677 0 40 CCAB Cc1csc(S(=O)(=O)[C@@H](C)C(=O)N(C)C)n1 49101101 GTKXWTOXLPMPQB-ZETCQYMHSA-N 262.356 0.702 0 40 CCAB COCCCNC(=O)c1cccnc1N1CCOCC1 39517341 VBVKDKUBLIMVDQ-UHFFFAOYSA-N 279.340 0.685 0 40 CCAB C[C@H](CC(=O)NC(C(N)=O)C(N)=O)C1CCCCC1 69451816 YIOGOKWKBNYRPA-MRVPVSSYSA-N 269.345 0.048 0 40 CCAB CC[C@@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O 7425776 BSDBQOFKFYOJEU-HTQZYQBOSA-N 295.343 0.015 0 40 CCAB C[C@H](O)CN1CCN(C(=O)CC[C@@H]2CCCO2)CC1 71871220 NNKRZHRAHIVTLV-STQMWFEESA-N 270.373 0.471 0 40 CCAB Cc1noc(CNC(=O)c2cccnc2N(C)C)n1 71847384 ISKGJXVNHUYHBK-UHFFFAOYSA-N 261.285 0.769 0 40 CCAB COc1ccc(NCC(=O)N2CCNC(=O)C2)c(C)c1 72089717 ZJGAQUCHZJMIQG-UHFFFAOYSA-N 277.324 0.374 0 40 CCAB Cc1nnc2n1CCN(c1ncnc3c1CCC3)C2 72276456 FECJDIAOIRTZKB-UHFFFAOYSA-N 256.313 0.885 0 40 CCAB CCOc1cccc([C@H](C)NC(=O)[C@@H]2CNC(=O)N2)c1 89269898 RJNMWPCHWIMBMH-CABZTGNLSA-N 277.324 0.944 0 40 CCAB CSc1ccccc1C(=O)N[C@H]1CCC(=O)NC1=O 89751960 VYSXOYKBRBGLFN-VIFPVBQESA-N 278.333 0.944 0 40 CCAB COC[C@H](C)NC(=O)[C@@H](C)NC(=O)c1ccco1 27470085 HAEJBEUSKOZTDU-DTWKUNHWSA-N 254.286 0.549 0 40 CCAB COCCCNC(=O)Cc1ccc(-n2cnnn2)cc1 32610893 TUXPXAZPCLUYCM-UHFFFAOYSA-N 275.312 0.358 0 40 CCAB CN1CCN(C(=O)CN[C@@H](CCO)C2CCCCC2)CC1 183724045 ZMTKPZRVGRAAGE-HNNXBMFYSA-N 297.443 0.681 0 40 CCAB COCC(=O)N[C@H](C)C(=O)Nc1nc2c(s1)CCC2 32826951 QWNROEPNHGLDQH-SSDOTTSWSA-N 283.353 0.721 0 40 CCAB CC(=O)S[C@@H]1CCN(C(=O)C(C)C)[C@H]1C(=O)O 71619278 NKZXHELREXGVSS-RKDXNWHRSA-N 259.327 0.976 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CO 218421921 MCLNCOFIIYRDIX-MXWKQRLJSA-N 275.757 0.540 0 40 CCAB CCOC(=O)N1CCN=C1S[C@H]1CCS(=O)(=O)C1 217358500 BUFANGFZVWITHO-QMMMGPOBSA-N 292.382 0.735 0 40 CCAB O=C1NC(=O)C2(CCN(c3ncnc4c3CCC4)CC2)N1 522965858 TUOKLABYCRINBF-UHFFFAOYSA-N 287.323 0.144 0 40 CCAB C[C@H](Cc1ccccc1)CN1CCN(CC(N)=O)CC1 132146804 GTNKOIUHAPZEAC-CQSZACIVSA-N 275.396 0.968 0 40 CCAB O=S(=O)(NC[C@@]1(O)CCOC1)c1ccc2c(c1)CCO2 229632667 FGINKOMTZYJJDF-ZDUSSCGKSA-N 299.348 0.051 0 40 CCAB O=C1CC[C@H](NC(=O)c2nccc3ccccc23)C(=O)N1 89754323 AASBNCXXPLDDHK-NSHDSACASA-N 283.287 0.770 0 40 CCAB CCCC[C@H](CN)NS(=O)(=O)c1cn(C)cn1 95413789 GQDZWLMZJHBHIB-SECBINFHSA-N 260.363 0.216 0 40 CCAB O=C(N[C@H]1CC[S@](=O)C1)c1cccc(-n2cccn2)n1 96449906 LOPKXWBRJADUCG-WVDJIFEKSA-N 290.348 0.518 0 40 CCAB COCC(=O)N1CCOC[C@H]1c1csc(C)n1 96218740 IZQBVBKQSOQRFF-JTQLQIEISA-N 256.327 0.998 0 40 CCAB Cn1ccc(S(=O)(=O)NCCNC(=O)c2ccco2)c1 95434598 YZLWDEJHWUQMIP-UHFFFAOYSA-N 297.336 0.326 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCC(=O)O 95828991 KBZSYMDKWLJELJ-SECBINFHSA-N 286.328 0.977 0 40 CCAB CO[C@H]1CCN(C(=O)Cn2ccnc2C)C[C@@]12CCCO2 257304682 SMSKLTNXSLRXEU-ZFWWWQNUSA-N 293.367 0.988 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)Cn2cc(C)cn2)[C@H]1O 257324120 WNGQWNBZEDFSJR-YRGRVCCFSA-N 281.356 0.626 0 40 CCAB COCC(=O)N1CCC[C@@H]1c1cncc(CNC(C)=O)n1 257248697 JEUWKJJASKFYIR-CYBMUJFWSA-N 292.339 0.423 0 40 CCAB C[C@]1(O)CCN(CCC(N)=O)C[C@@H]1Oc1ccccc1 257289557 PZEDVQSFYCUCCT-ZFWWWQNUSA-N 278.352 0.766 0 40 CCAB Cc1nccc(N2CCC[C@](C)(C(=O)NCCO)C2)n1 257227959 FRTLLHQDBMTLAO-AWEZNQCLSA-N 278.356 0.500 0 40 CCAB CN1C(=O)c2cccn2[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]21 585109850 AUDKDUZDJDEGDU-UHGWMABZSA-N 289.335 0.097 0 40 CCAB CN(Cc1nnc2n1CCC2)C(=O)NC[C@H]1CCCO1 65411455 AQDLESPBRXEDLK-SNVBAGLBSA-N 279.344 0.545 0 40 CCAB Cn1nc2c(c1CN[C@@H]1C(=O)NCC1(C)C)CSCC2 895323521 DAIJSGBJOSSKNN-GFCCVEGCSA-N 294.424 0.824 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCC[C@H](COC)C1 79091137 PNMBIVVECUFCCT-ZJUUUORDSA-N 257.334 0.189 0 40 CCAB Cc1cc(CN2CCN(Cc3cn(C)nn3)CC2)no1 92876069 UTABCBCIASIDFY-UHFFFAOYSA-N 276.344 0.429 0 40 CCAB O=S(=O)(Cc1ccon1)N1CCN(CC(F)F)CC1 96427840 WYHOTBXLYHORRO-UHFFFAOYSA-N 295.311 0.387 0 40 CCAB COCCNC(=O)N1CC(Oc2nccs2)C1 208032282 JQBISMMMDOKMHM-UHFFFAOYSA-N 257.315 0.562 0 40 CCAB CNC(=O)N[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC 5124839 LSNXEDYXKIMDLH-CABZTGNLSA-N 276.296 0.038 0 40 CCAB CS(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1 5328917 QDKBUARHNWOFTM-UHFFFAOYSA-N 290.366 0.598 0 40 CCAB Cc1cccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c1 10023429 LLIHDSSUYJDOAT-UHFFFAOYSA-N 282.365 0.881 0 40 CCAB CN1CC[C@@H](N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 1888843672 QROQKZQUCJUZQN-MBNYWOFBSA-N 287.363 0.498 0 40 CCAB CSc1ccccc1NC(=O)Cn1ccc(=O)[nH]c1=O 12799703 CXLCRDWBEKVYBU-UHFFFAOYSA-N 291.332 0.897 0 40 CCAB O=C(CCN1C(=O)CCC1=O)Nc1ccc(C(=O)O)cc1 37430578 OMOFHYJJGQSVOK-UHFFFAOYSA-N 290.275 0.862 0 40 CCAB CCN1C(=O)CC[C@H]1c1nc(CNC(=O)NC2CC2)no1 1775964080 QOQXDIHFVKGESC-VIFPVBQESA-N 293.327 0.715 0 40 CCAB biogenic,in-vitro CCOC(=O)N1CCC(NS(=O)(=O)C2CC2)CC1 38489944 ZIUORSOGUXAGIR-UHFFFAOYSA-N 276.358 0.689 0 40 CCAB Cc1cc(N)nc(SCC(=O)N2CCO[C@@H](C)C2)n1 22132841 USOKZMFMPNKODQ-VIFPVBQESA-N 282.369 0.707 0 40 CCAB O=C1CN(CCn2c(=O)oc3ccccc32)CCN1 26900293 PVHFUCKRVJIEFO-UHFFFAOYSA-N 261.281 0.026 0 40 CCAB COc1ccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@H]32)cc1 4451496 PQEQQMOERRTKEW-BXKDBHETSA-N 281.333 0.845 0 40 CCAB N[C@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1 50242341 VAHIQXWALRFWRE-NSHDSACASA-N 258.318 0.689 0 40 CCAB CCOC(=O)CSCC(=O)N1C[C@H](C)O[C@@H](C)C1 40456844 QGCYPAKTDSDTAJ-UWVGGRQHSA-N 275.370 0.919 0 40 CCAB CCOC(=O)C1CCN(C(=O)n2cc[n+](C)c2)CC1 32628671 RZVLGEYWZSUNIA-UHFFFAOYSA-N 266.321 0.556 0 40 CCAB in-vitro Cc1cc(SCCN2C(=O)CNC2=O)nc(C)n1 32780193 JZDNJZQXGCOYBW-UHFFFAOYSA-N 266.326 0.737 0 40 CCAB COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1 479500 ARRJFOUJEIVVPY-UHFFFAOYSA-N 284.337 0.252 0 40 CCAB CCCn1nnnc1CN(C)Cc1nnc(C2CC2)n1C 76091770 DBBJCFIMKQKTDX-UHFFFAOYSA-N 290.375 0.721 0 40 CCAB CC(=O)N1c2ccccc2C2=NNC(S)=N[C@@]21O 2481550 SUPPGHRYZFAMEH-NSHDSACASA-N 262.294 0.292 0 40 CCAB O[C@@H]([C@H](O)n1nnc2ccccc21)n1nnc2ccccc21 3172703 RIJLAJHVQMRHMN-KBPBESRZSA-N 296.290 0.858 0 40 CCAB O=C1CN(C(=O)/C=C/c2cnc3ccccc3n2)CCN1 22413270 YFFCFBWTFARDHH-AATRIKPKSA-N 282.303 0.601 0 40 CCAB CCNC(=O)c1ccc(CCNS(C)(=O)=O)cc1 23028514 YURAGAWOIXSFHN-UHFFFAOYSA-N 270.354 0.528 0 40 CCAB COc1cc(C[C@H]2CC(C(N)=O)=NO2)cc2c1OCO2 12418911 CDMIUDSIVRSTLI-QMMMGPOBSA-N 278.264 0.597 0 40 CCAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ncccn2)[C@H]2C=C[C@H]1C2 100928355 WHFZYDKUFROWRU-XKNYDFJKSA-N 259.265 0.938 0 40 CCAB CC(C)C[C@H](CNC(=O)[C@H]1COCCO1)C(=O)O 94702120 XIUHXBIRHADERI-NXEZZACHSA-N 259.302 0.265 0 40 CCAB CC(C)[C@H](C)NC(=O)C1CCN([C@H](C)C(N)=O)CC1 58299152 RFFMKYHIWHETNA-WDEREUQCSA-N 269.389 0.733 0 40 CCAB CCOC(=O)C(=N)NNS(=O)(=O)c1ccc(C)cc1 2154208 KVLYNQBEZDUNRQ-UHFFFAOYSA-N 285.325 0.318 0 40 CCAB CC(C)N1C(=S)S[C@@H]2CS(=O)(=O)C[C@@H]21 2398856 KIQWKOKRTJRHST-NKWVEPMBSA-N 251.398 0.894 0 40 CCAB CCOCC(=O)N1CC2(C[C@H](COC)CCN2C)C1 306143887 YPPXBVMNZWVIQR-GFCCVEGCSA-N 270.373 0.592 0 40 CCAB C[C@H]1CC(=O)c2cc(C(=O)N3CCOCC3)c(=O)[nH]c2C1 49550352 HXXRCAVFFVBDPI-SECBINFHSA-N 290.319 0.612 0 40 CCAB Cc1ccc(CNC(=O)CN2CCN(CCO)CC2)s1 69772077 QGRKPKSBHJNRMF-UHFFFAOYSA-N 297.424 0.283 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2cc(Cl)c[nH]2)CC1 69814185 XUZRUTSGVOVKAH-SECBINFHSA-N 271.748 0.807 0 40 CCAB C[C@@H](NC(=O)c1cccc2c1OCCO2)C(N)=O 69897836 BTWYSVBQTCQBEN-SSDOTTSWSA-N 250.254 0.061 0 40 CCAB CCOCCN1CCN(CC(=O)N2CCCC2)C[C@@H]1C 69842170 RCZZUGOVRVGQEK-AWEZNQCLSA-N 283.416 0.651 0 40 CCAB CN1CC[C@@H](CNC(=O)Cn2ccc(C(F)(F)F)n2)C1 66652315 OOOMDPIZIANYMO-VIFPVBQESA-N 290.289 0.970 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(F)c(F)c1 8225344 QACMQKDYPFDOOB-UHFFFAOYSA-N 278.280 0.331 0 40 CCAB CCn1c(S[C@@H](C)C(N)=O)nnc1N1CCOCC1 8249742 PQXZGYJOMNLYHY-QMMMGPOBSA-N 285.373 0.101 0 40 CCAB C[C@H](Cn1cncn1)NC(=O)N(C)C[C@H]1CCCC[C@@H]1O 97049268 LQJGPCCOUGRFMC-UPJWGTAASA-N 295.387 0.859 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@@H]3CCC[C@H]3N)CC2)on1 85367539 XKDLAZYJQAHGLI-ZIAGYGMSSA-N 292.383 0.755 0 40 CCAB COC(=O)[C@@H](C)CS(=O)(=O)NCCC(C)C 75103756 CPFXYAHKALBMQL-VIFPVBQESA-N 251.348 0.761 0 40 CCAB Nc1nn(CCO)c2c1[C@@H](c1ccccc1)CC(=O)N2 77101480 KUZAKXSNTXAHMV-SNVBAGLBSA-N 272.308 0.932 0 40 CCAB CC(C)[C@H](CNC(=O)CN(C)C1CC1)N1CCN(C)CC1 75182168 AKBCHKSDEQAYPP-HNNXBMFYSA-N 296.459 0.469 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C(=O)O)[C@@]1(C2)NC(=O)NC1=O 216098211 RSJPSPKKGXUXPE-QNRPFLCFSA-N 252.270 0.476 0 40 CCAB C[C@H](N[C@H](C)[C@H]1CCCO1)C(=O)NC[C@@H]1CCCO1 183216183 WREPBUMOGXSXML-MROQNXINSA-N 270.373 0.827 0 40 CCAB OC[C@H]1CCCN(Cc2cnc(N3CCOCC3)nc2)C1 72397848 XUHSDOMOYSBWLI-ZDUSSCGKSA-N 292.383 0.518 0 40 CCAB CN(Cc1noc2c1CCCC2)C[C@]1(O)CNCCOC1 77338136 KLOAROXXZBIPGJ-OAHLLOKOSA-N 295.383 0.336 0 40 CCAB COC(=O)[C@@H](C)NC(=O)[C@H](CN)c1ccccc1 61612888 LNZKMDBUHANUDN-MWLCHTKSSA-N 250.298 0.407 0 40 CCAB C[C@@H](NC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O)[C@@H]1CCCO1 225708212 UJGOJRKBMOWWKF-DDYHOKDCSA-N 281.308 0.324 0 40 CCAB COCCc1nsc(N2C[C@H](C(N)=O)CC[C@@H]2C)n1 195575003 ZTXQTVCOYPWRCF-DTWKUNHWSA-N 284.385 0.817 0 40 CCAB O=C1C[C@H]2[C@H](CCN2C(=O)NCc2cccc(F)c2)N1 96245714 GKPCBXLQGHEAKF-RYUDHWBXSA-N 277.299 0.998 0 40 CCAB COc1ccc([C@H](C)CCNC(=O)Cn2cnnn2)cc1 96423386 XLLVCXOJSNPAHF-LLVKDONJSA-N 289.339 0.992 0 40 CCAB CCc1nn(C)cc1N[C@H]1CCN(c2cnn(C)c2)C1=O 331572171 LTLFIKKEWQDNMQ-LBPRGKRZSA-N 288.355 0.933 0 40 CCAB CO[C@H](C(=O)NC(C)(C)C(N)=O)c1ccccc1 97236778 SAAGPLCEIPHZLX-JTQLQIEISA-N 250.298 0.754 0 40 CCAB COC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 245380385 XXSHSQUHWOLXHX-AATHHKPASA-N 293.319 0.120 0 40 CCAB CN1Cc2ccnn2C[C@H](CNC(=O)c2cscn2)C1 248103279 FHKMMJUPYUJYBI-SNVBAGLBSA-N 291.380 0.831 0 40 CCAB O=C(Cc1cccnc1)N1C[C@H](O)[C@]2(CCCO2)C1 257280211 OJYQSVIQPGVCTC-JSGCOSHPSA-N 262.309 0.376 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2cc(C)on2)Cc2ccnn21 253480250 VQPCQEKYLMVEIO-NSHDSACASA-N 289.295 0.123 0 40 CCAB Cc1ccsc1C(=O)N1CCO[C@H](C(=O)O)C1 43700574 YUDLDDJNUSLIOP-QMMMGPOBSA-N 255.295 0.982 0 40 CCAB CCOC[C@H]1Cc2c(ncn2C)CN1S(=O)(=O)CC 585094884 RYHSVSDGFPUIDE-SNVBAGLBSA-N 287.385 0.533 0 40 CCAB C[C@H]1C[C@@H]1NC(=O)N[C@H](C)CN1CCN(C)CC1 106910080 DDGLGMDQIUESDS-TUAOUCFPSA-N 254.378 0.330 0 40 CCAB O=C1CC[C@@H](C(=O)Nc2cnn([C@H]3CCOC3)c2)N1 96122985 QJUVPIJMUAHIPE-UWVGGRQHSA-N 264.285 0.062 0 40 CCAB Cn1cccc(C(=O)N2CCC[C@H]2Cn2nccn2)c1=O 675007949 GTOWKRFCHHQSQD-NSHDSACASA-N 287.323 0.282 0 40 CCAB COc1cccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c1 5018769 MTJPKBDEWJJLDW-UXBLZVDNSA-N 276.248 0.673 0 40 CCAB O=S(=O)(c1ccc(-c2nnco2)cc1)N1CCOCC1 5002164 WUUMRVJDIJESLM-UHFFFAOYSA-N 295.320 0.758 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NC1CCCC1 5494815 CYEWXIMQAJUNGL-RCWTZXSCSA-N 251.282 0.699 0 40 CCAB CN(C)CCCNC(=O)c1c(O)nc2ccccn2c1=O 20356066 POYPXKOWAMFJGU-UHFFFAOYSA-N 290.323 0.082 0 40 CCAB COCc1nnc(NC(=O)Cn2cc(C)cn2)s1 19239964 NSUDYFPMWVCQKU-UHFFFAOYSA-N 267.314 0.828 0 40 CCAB O=c1c(=O)n(C2CC2)ccn1Cc1nc(C2CC2)no1 1776008006 SDOSJFGTLZQGPR-UHFFFAOYSA-N 274.280 0.654 0 40 CCAB CC(C)[C@H](N)C(=O)N1CCN(Cc2ccccn2)CC1 37802770 XGTJJEYKRIQFBW-AWEZNQCLSA-N 276.384 0.709 0 40 CCAB CCC[C@H](C)N1C[C@H]2C(=O)NC3(CCNCC3)[C@H]2C1 2056226405 QKLZRPQUFIHFHB-XQQFMLRXSA-N 265.401 0.975 0 40 CCAB Cc1nnc(CN2CC[C@H](C(=O)NC(C)(C)C)C2)n1C 2086869135 WHLQLXOJQUWIIA-NSHDSACASA-N 279.388 0.860 0 40 CCAB O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCCCO 49380187 UFPINIGPCFXJCE-UHFFFAOYSA-N 295.314 0.566 0 40 CCAB Cn1c(=O)c2cnc(-c3ccccc3O)nc2n(C)c1=O 2241768 PYOFXESBIGOZKB-UHFFFAOYSA-N 284.275 0.400 0 40 CCAB Cc1nnc(NC(=O)CN2CCCCC2=O)s1 32818895 RRGNHWCOIKESPC-UHFFFAOYSA-N 254.315 0.798 0 40 CCAB CNC(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1 20265869 MAKFCPXJZHSDEH-UHFFFAOYSA-N 263.297 0.846 0 40 CCAB COCCn1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)ccc1=O 40467770 ZBLILFDLXVONAO-GHMZBOCLSA-N 295.339 0.139 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)Cn1ccc(=O)n(C)c1=O 40513910 TURNVQDAEZKTJK-QWRGUYRKSA-N 279.340 0.242 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)C[C@@H](N)C(=O)O)ccc12 57177 ARZPQBJTLVVDNP-SNVBAGLBSA-N 290.275 0.842 0 40 CCAB O=C(O)c1ccc(N[C@@H]2C[C@H](O)[C@@H](CO)O2)cc1 3873656 ZFOZOHFLDHCIFA-AXFHLTTASA-N 253.254 0.265 0 40 CCAB CC(=O)c1cccc(NC(=O)CC[C@H]2NC(=O)NC2=O)c1 33026938 YEBPIHFAWDYFOB-LLVKDONJSA-N 289.291 0.816 0 40 CCAB CN(C)CCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(C)CC[C@H]2O1 4723001 YQTZRPDWEOWTRA-PRFIWBCESA-N 252.314 0.101 0 40 CCAB COc1ccc2c(c1)[C@@H](O)[C@@H](CO)[C@H](C(=O)O)C2 4777631 KPCMTAWMDDCLHG-GRYCIOLGSA-N 252.266 0.594 0 40 CCAB OC[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2s1 4777679 WHLUZAJJTDNZKX-QNSHHTMESA-N 255.295 0.044 0 40 CCAB Cc1ccn(CCCNC(=O)c2c(C(=O)O)cnn2C)n1 12397540 GXZFNDAFXZFBQM-UHFFFAOYSA-N 291.311 0.443 0 40 CCAB COC1=CC=C[C@]23[C@H]4[C@@H]5[C@@H]6[C@H]5[C@H]2[C@]13[C@@H]6n1c(=O)n(C)c(=O)n14 104287684 GMXXBVQRVHKNTC-AIHFQSETSA-N 297.314 0.036 0 40 CCAB CC(=O)NCCNS(=O)(=O)c1ccc(F)cc1 2913931 ZDSUEGIYFSXDJH-UHFFFAOYSA-N 260.290 0.240 0 40 CCAB CCOc1ncccc1C(=O)NCc1nnc2n1CCC2 24838579 MJFNLTBLXQFSHD-UHFFFAOYSA-N 287.323 0.948 0 40 CCAB CC(=O)N1CCN(C(=O)c2cnn(C)c2C)CC1 54455017 OHTBHWSECZVJBK-UHFFFAOYSA-N 250.302 0.033 0 40 CCAB COCC(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 47996737 SIPSJENNAHUPHD-CQSZACIVSA-N 278.352 0.511 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccn(C)c(=O)c2)C1 35220724 RPBOKKIPORVSQL-LBPRGKRZSA-N 292.335 0.801 0 40 CCAB in-vitro Cc1cc(NC(=O)C(=O)Nc2cc(C)on2)no1 1752394 XIDQZKPLYPYKTC-UHFFFAOYSA-N 250.214 0.857 0 40 CCAB O=C(CN1C(=O)c2ccccc2C1=O)O[C@@H]1CCOC1=O 3237627 FVWFMWRXVAQVQZ-SNVBAGLBSA-N 289.243 0.141 0 40 CCAB COC(=O)CNC(=O)COC(=O)c1ccc(OC)cc1 3290562 DVDSUBUGIRVYPC-UHFFFAOYSA-N 281.264 0.141 0 40 CCAB COC(=O)c1c[nH]nc1S(=O)(=O)N1CCC[C@@H](C)C1 57478150 BCUGOLHVZUZPIB-MRVPVSSYSA-N 287.341 0.617 0 40 CCAB C[C@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccccn1 44946927 UQJMQRSZASXVGF-GHMZBOCLSA-N 298.364 0.539 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](C)C2)o1 44918420 CHNYRTYBLKGHQF-MRVPVSSYSA-N 288.325 0.049 0 40 CCAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1ccoc1 44911350 REKIFYFXEVMITM-TZMCWYRMSA-N 294.351 0.747 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@@H]2Cn2cncn2)no1 69597679 USOXZSNYUYYWJE-LLVKDONJSA-N 290.327 0.678 0 40 CCAB O=C(Nc1ccc(Cn2cncn2)cc1)C(=O)N1CCCC1 13683879 LVSPYGJKGLCSOE-UHFFFAOYSA-N 299.334 0.887 0 40 CCAB CCC(=O)OCC(=O)Nc1sccc1C(N)=O 6011016 UOAPEQAOJXRALM-UHFFFAOYSA-N 256.283 0.739 0 40 CCAB Cc1ccc(CNC(=O)NC[C@H](C)N2CCOCC2)n1C 65443963 RTCXSQOJTAFMNJ-ZDUSSCGKSA-N 294.399 0.853 0 40 CCAB Cc1nc(CN(C)CC2CCN(C[C@H](C)O)CC2)no1 69773458 PISWXFRXUYDHKF-NSHDSACASA-N 282.388 0.903 0 40 CCAB COc1ccc(O)c(C(=O)c2cnn3c(N)nnc3c2)c1 6590009 HOJGCALULQGGSF-UHFFFAOYSA-N 285.263 0.652 0 40 CCAB Cc1cccc(C(=O)N2CCO[C@H](CC(=O)O)C2)n1 91293028 GGIHJHJZKIKPBZ-SNVBAGLBSA-N 264.281 0.706 0 40 CCAB O=C(O)[C@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1 9319761 DPVNNSBJAQRXLF-ZETCQYMHSA-N 296.226 0.820 0 40 CCAB O=C(c1ccc(=O)[nH]c1)N1CCCN(c2cccnn2)CC1 71860300 CPNKBRRFXCPQMZ-UHFFFAOYSA-N 299.334 0.517 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@@H](C(N)=O)c1ccccc1 71822711 HPNLWRXHLUDWJQ-LLVKDONJSA-N 285.369 0.388 0 40 CCAB O=C(Nc1ccc(Cc2nnn[nH]2)cc1)[C@H]1CCCO1 95174332 NANCTLQDCLRDSQ-LLVKDONJSA-N 273.296 0.908 0 40 CCAB O=C(NCCCn1ccnc1)C(=O)Nc1cccnc1 9855682 TXLOQRHZMHEMAX-UHFFFAOYSA-N 273.296 0.423 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(C(=O)CCC3CCCC3)C2)N1 72290666 BCMPNTFNKMISTB-AWEZNQCLSA-N 279.340 0.767 0 40 CCAB O=C(CN1CCn2c(nnc2C2CC2)C1)N1CCCCC1 72268377 YEUDRUBMXHVWBX-UHFFFAOYSA-N 289.383 0.984 0 40 CCAB CC[C@@H](CCO)NC(=O)Nc1cn(C)c(=O)cc1C 84733371 YZHUWBMYDAOGHL-JTQLQIEISA-N 267.329 0.976 0 40 CCAB Cc1cccc(OCC(=O)N[C@@H](CO)c2cnn(C)c2)c1 95444630 AEWPDNDNKXTNLQ-AWEZNQCLSA-N 289.335 0.957 0 40 CCAB COC[C@@](C)(O)CNC(=O)c1cc(OC)cc(OC)c1 70643892 ODTHZNYTMBOIDG-AWEZNQCLSA-N 283.324 0.831 0 40 CCAB O=C(O)CNC(=O)N1CCN(c2ccc(F)cc2)CC1 35321298 IBBFZNYDZUOLFB-UHFFFAOYSA-N 281.287 0.742 0 40 CCAB COC(=O)c1ccc(N(C)Cc2nnc3ccccn23)nn1 79089520 UZTCKYDDDOQSGI-UHFFFAOYSA-N 298.306 0.942 0 40 CCAB O=C(NCC(=O)N1CCOCC1)Nc1nccs1 183076390 QGECJZJIVMPXMC-UHFFFAOYSA-N 270.314 0.123 0 40 CCAB CCOC(=O)[C@@H]1[C@@H](OC)C(=O)N1Cc1ccccc1 218278837 GJBCJMXNQYZUNW-NWDGAFQWSA-N 263.293 0.976 0 40 CCAB O=C(CCCNc1ncccn1)NC[C@@H]1CCCO1 45857815 VIGFFORIJJZWLT-NSHDSACASA-N 264.329 0.964 0 40 CCAB CNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1 225944591 PVLYFTUBLBCAAJ-SNVBAGLBSA-N 274.317 0.552 0 40 CCAB C[C@@H]1[C@@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 225778406 JOLUGHJPRCCJCV-DVVUODLYSA-N 250.302 0.125 0 40 CCAB O=C(NCCCn1ccnc1)c1nnn(-c2ccccc2)n1 75163294 JRVIYOAGDABAED-UHFFFAOYSA-N 297.322 0.679 0 40 CCAB CN(CCOCc1ccccc1)C(=O)c1n[nH]c(O)n1 96462578 DFLMOIZJRDNYQZ-UHFFFAOYSA-N 276.296 0.799 0 40 CCAB Cn1cc(-c2ncnc3c2CCN(C(N)=O)CC3)cn1 96083965 SKMHSUIIEPSKSU-UHFFFAOYSA-N 272.312 0.356 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2nnc(C)n2C1 97198991 ZQNCYAHJDIQQSS-NEPJUHHUSA-N 291.355 0.028 0 40 CCAB CN(C)n1nnc2ccc(Br)cc2c1=O 238293636 RDLWQSXIRWXZDM-UHFFFAOYSA-N 269.102 0.752 0 40 CCAB Cc1nc(N2CCCC2)nc2c1CN(S(C)(=O)=O)CC2 96253846 PAUGGVZTDDBDJY-UHFFFAOYSA-N 296.396 0.703 0 40 CCAB NC(=O)[C@H]1CN(Cc2ccc3ccccc3n2)CCO1 96412949 KOMWVXXJFNEWAZ-CQSZACIVSA-N 271.320 0.921 0 40 CCAB CC(=O)N1CCc2onc(C(=O)N3CCCC3)c2C1 96254343 SPPSUNHEXUGLIC-UHFFFAOYSA-N 263.297 0.815 0 40 CCAB O=C(c1ccsc1)N1C[C@H]2C(=O)N(CCO)CC[C@H]2C1 96081982 XOLMZNWFQQCAKZ-CMPLNLGQSA-N 294.376 0.661 0 40 CCAB CN1C[C@@H]2COCCN2C2(C1)CN(C1CCCC1)C2 604381919 VHAPFINMQOVCTM-CQSZACIVSA-N 265.401 0.630 0 40 CCAB biogenic,in-vitro O=C(N[C@]1(CO)COc2ccccc2C1)c1csnn1 529822122 KHJWHHUFBKHHMW-CYBMUJFWSA-N 291.332 0.634 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CO)C(=O)O)cc1 252515353 IWSPNPHDONFCQO-YRGRVCCFSA-N 298.360 0.823 0 40 CCAB COC[C@@H]1CN(C[C@@H](O)C(F)(F)F)C[C@@H](C)O1 251873228 PCYXVEKHWXZNMK-HRDYMLBCSA-N 257.252 0.645 0 40 CCAB O=C(N[C@@H](CO)CN1CCCCC1)c1ccon1 288421943 HHQYKYMCTXQHDD-SNVBAGLBSA-N 253.302 0.251 0 40 CCAB CN(C)C(=O)Cc1ccc(NC(=O)c2cn(C)nn2)cc1 96103606 QDKXASITAWOAPW-UHFFFAOYSA-N 287.323 0.698 0 40 CCAB NC(=O)c1coc(CNC(=O)C2Cc3ccccc3C2)n1 585113324 MQKJOMZCQNJDIR-UHFFFAOYSA-N 285.303 0.805 0 40 CCAB CC(=O)N1C[C@H](CC(=O)N(C)Cc2ccccc2)[C@@H](O)C1 585280134 BAZPZRJCTRPFON-GJZGRUSLSA-N 290.363 0.874 0 40 CCAB Cc1cc(N2CCC(N3CCN(C)C3=O)CC2)nc(N)n1 72276407 GMGHJTXFWZHPIQ-UHFFFAOYSA-N 290.371 0.703 0 40 CCAB Cc1nnsc1C(=O)N1CC(OC[C@H]2CCOC2)C1 1565522581 UVFUBZMVTYSVLA-VIFPVBQESA-N 283.353 0.724 0 40 CCAB Cc1cc(C(=O)NCc2nn(C)c3c2COCC3)no1 96103957 RCAPRJOKSLOWJL-UHFFFAOYSA-N 276.296 0.719 0 40 CCAB COc1ccc(C(=O)N2CC[C@H](S(C)(=O)=O)C2)cc1 96103375 XHDCWYQZLMYLKE-LBPRGKRZSA-N 283.349 0.954 0 40 CCAB COCCC1(CN[C@@H]2CCS(=O)(=O)C2)CCC1 97054658 GABGBEYJBKAKLX-LLVKDONJSA-N 261.387 0.970 0 40 CCAB Cc1ncnc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1C 1147071537 XFCWJULHNYBTLO-SECBINFHSA-N 269.326 0.010 0 40 CCAB CC(C)(C)OC(=O)N1CC2(CNC(=O)[C@H]2C(=O)O)C1 1888921876 OIIOOIFOLHUMQM-ZETCQYMHSA-N 270.285 0.054 0 40 CCAB c1nc2c(c(N3CCN4CCC[C@H]4C3)n1)CCNC2 106719601 LUEPWADPWIEWRO-NSHDSACASA-N 259.357 0.407 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2)C1=O 5006540 YSCPFWOBZMIWKU-YRNVUSSQSA-N 290.275 0.761 0 40 CCAB O=C(NN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O)c1ccco1 13146821 WKNYOIBBAPBOIF-MBLNEYKQSA-N 276.248 0.087 0 40 CCAB COC(=O)c1sc(NC(=O)/C=C/C(=O)O)nc1C 13882174 FANOCLBOOWGLPW-ONEGZZNKSA-N 270.266 0.817 0 40 CCAB O=c1[nH]c2ccc(S(=O)(=O)NC3CC3)cc2o1 19936337 FPWLDOFWIYKUOW-UHFFFAOYSA-N 254.267 0.562 0 40 CCAB COc1cccc(B(O)OC(C)(C)C(C)(C)O)n1 203982833 DHPBNRCAPXXYLT-UHFFFAOYSA-N 253.107 0.344 0 40 CCAB O=C([C@@H]1CC=CCC1)N1CC(N2C(=O)CNC2=O)C1 575604783 BFHCNNGJCFZHFG-SECBINFHSA-N 263.297 0.105 0 40 CCAB CCCCNC(=O)NC(=O)CN1CCC(O)CC1 40466212 YDEOOPJUYONSCH-UHFFFAOYSA-N 257.334 0.069 0 40 CCAB O=C(O)CN1CC[C@H](n2nnc3ccccc32)C1=O 663221062 YHCVBUZFUIOUDJ-JTQLQIEISA-N 260.253 0.289 0 40 CCAB CCN1C(=O)CO[C@@H]2CN(C(=O)CC3(OC)CCC3)C[C@H]21 1565548684 HZQLSPMJMNTIBD-VXGBXAGGSA-N 296.367 0.404 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccc(N(C)C)cc1 10017443 DXQBWUHSXJLWOR-SNVBAGLBSA-N 279.340 0.578 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nccs1 13792834 LKOMBJUSXCGWAG-QMMMGPOBSA-N 289.382 0.896 0 40 CCAB Cc1ccc(C(=O)N2CCNC(=O)[C@@H]2C(C)C)cn1 78452940 OEVFPUIQNITRCV-LBPRGKRZSA-N 261.325 0.987 0 40 CCAB NCCCC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O 2556648 SDRCIRRZUWHXAV-NSHDSACASA-N 276.292 0.865 0 40 CCAB CN(C)[C@@H](CNC(=O)CN1CC[C@H](O)C1)c1ccccc1 97163453 MWODVOUYTJBMGJ-GJZGRUSLSA-N 291.395 0.472 0 40 CCAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1nncs1 103838858 CMLXSGJAACLZHS-HTQZYQBOSA-N 294.336 0.652 0 40 CCAB Cc1occc1C(=O)NCC(=O)NCC(F)(F)F 47179420 LLZLAYVTQRQDQW-UHFFFAOYSA-N 264.203 0.996 0 40 CCAB CC(=O)NCCC(=O)Nc1cccc(OCC(N)=O)c1 23199353 AQBNSKBJAAUZSO-UHFFFAOYSA-N 279.296 0.015 0 40 CCAB COC(=O)CCCNC(=O)CN1C[C@H](C)OC[C@@H]1C 105955025 SCKNHGJSKSWONG-QWRGUYRKSA-N 272.345 0.165 0 40 CCAB CCOCC(=O)NCCn1ncc2c1c(C)nn2CC 57279738 MXHYYFQWBCAKQB-UHFFFAOYSA-N 279.344 0.714 0 40 CCAB CN(C(=O)/C=C/c1cccnc1)[C@H]1CCS(=O)(=O)C1 43111581 UVXJFQNVWVXFNU-ITKZLYELSA-N 280.349 0.740 0 40 CCAB CC(C)N(C)S(=O)(=O)N1CCC[C@H](C)[C@H]1CN 70177410 WOYCJFOERQVECA-WDEREUQCSA-N 263.407 0.631 0 40 CCAB CC(C)/C=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O 55301533 LCIIOYPBHIZBOD-UQXQTEIVSA-N 256.305 0.329 0 40 CCAB CC(C)OCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 2191051 MCSBUCCPANVFQA-UHFFFAOYSA-N 295.343 0.187 0 40 CCAB Cc1cc(NC(=O)N[C@@H](C)c2nncn2C)no1 44970822 YCHKMLZXYKBYJC-ZETCQYMHSA-N 250.262 0.994 0 40 CCAB COc1ccccc1-n1nnnc1SCCC(N)=O 10886407 ZCYRZRNQDXXTRS-UHFFFAOYSA-N 279.325 0.638 0 40 CCAB C[C@@H]1CCCN(Cc2cc(=O)n(C)c(=O)n2C)C1 11234750 VTESQEXOSOCCKI-SNVBAGLBSA-N 251.330 0.316 0 40 CCAB COC[C@H](O)CN(C)[C@H](C)C(=O)N1CCC(C)CC1 110621448 WFRVBHRNIPKIRM-CHWSQXEVSA-N 272.389 0.573 0 40 CCAB Cc1cc(NC(=O)CSc2nnc(C3CC3)n2N)no1 3484251 RSVUJVCXTLVCMI-UHFFFAOYSA-N 294.340 0.897 0 40 CCAB C[C@@]1(c2ccccc2)NC(=O)N(CCS(C)(=O)=O)C1=O 49001886 IFTGQDAUYWHLNM-ZDUSSCGKSA-N 296.348 0.498 0 40 CCAB C[C@@H](O)CN1CCN(CCC(=O)N2CCCCC2)CC1 69652328 JYPMUKUEDYINIG-CQSZACIVSA-N 283.416 0.387 0 40 CCAB COC(=O)c1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1 4046586 WDUQOKAMYKEBRG-UHFFFAOYSA-N 261.237 0.593 0 40 CCAB COC(CNC(=O)C(=O)Nc1c(C)cccc1C)OC 5184251 IWZMDRWKHIAXOO-UHFFFAOYSA-N 280.324 0.977 0 40 CCAB CCOc1ncccc1C(=O)N[C@H](C)CN1CCOCC1 65401488 FGBATMDDSMYHFK-GFCCVEGCSA-N 293.367 0.931 0 40 CCAB O=C1C[C@H]([P@@](=O)(O)CN2CCCCCC2=O)CO1 4811811 HKOHUMPIZFCECB-VIFPVBQESA-N 275.241 0.932 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(OC)c(OC)c1 7643478 VAPICMOPKYQYSZ-SECBINFHSA-N 280.324 0.958 0 40 CCAB COc1ccccc1CNC(=O)CNCCn1cccn1 71879265 JJKVAHGZHBPQTF-UHFFFAOYSA-N 288.351 0.798 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)[C@H](C)n1cncn1)C2 72278976 UQHARHJORZDZAT-WDEREUQCSA-N 274.328 0.475 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)CO 218086575 FOMFHAUXNVGRLJ-UPJWGTAASA-N 285.365 0.286 0 40 CCAB COCc1nc(N2CCOCC2)ncc1C(=O)NC(C)C 72265514 IQUNDGVCSMTHAG-UHFFFAOYSA-N 294.355 0.598 0 40 CCAB CCOC(=O)[C@@H](CN)[C@@H](C(C)C)N1CCOCC1 72210507 CKHJECARMFVURY-NWDGAFQWSA-N 258.362 0.481 0 40 CCAB Cc1nc(C)c(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)s1 72379821 YYJYXMPCKKBCRB-CYBMUJFWSA-N 297.380 0.405 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)Cc2c(C)noc2C)CCO1 72378262 WUVPCJQTKRWZNZ-AWEZNQCLSA-N 295.339 0.197 0 40 CCAB O=C(Nc1cnn([C@H]2CCOC2)c1)c1cnccn1 211124368 RUKXXVFNJCAWLL-JTQLQIEISA-N 259.269 0.887 0 40 CCAB NC(=O)CN1CCC[C@H]1c1cncc(Nc2ncccn2)n1 72383070 LIIYJDKTHANGFY-NSHDSACASA-N 299.338 0.632 0 40 CCAB CC[C@@H](N[C@@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)OC 192850895 HRPFUNPXYKCMFZ-HTQZYQBOSA-N 282.262 0.691 0 40 CCAB O=C(NCC[C@@H](O)c1ccco1)C(=O)NCc1ccco1 77112011 GMIMSCHJAHEQIN-LLVKDONJSA-N 292.291 0.729 0 40 CCAB Cc1ccccc1OCC(=O)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468937 RNERBWLWCSSCBW-YNEHKIRRSA-N 279.336 0.622 0 40 CCAB CS(=O)(=O)C[C@]1(c2ccccc2F)OC[C@H](CO)O1 96531695 LVXDHBJWHDLWGL-CABZTGNLSA-N 290.312 0.431 0 40 CCAB CCN(CC)Cc1cn2c(n1)CN(S(C)(=O)=O)CC2 96197197 MOJPAGQWBYLCMS-UHFFFAOYSA-N 286.401 0.500 0 40 CCAB CN(C(=O)CCC(=O)O)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257212249 CCNDORPJMWYWTH-JTNHKYCSSA-N 284.356 0.297 0 40 CCAB O=C(Cc1cccnc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257289096 PWYZFBMUZXHVKV-ZIAGYGMSSA-N 275.352 0.292 0 40 CCAB COc1cc(OC)cc(C(=O)N2CCO[C@@H](C(=O)O)C2)c1 43700363 ZPYOPXUGXKYOEE-GFCCVEGCSA-N 295.291 0.629 0 40 CCAB CO[C@H]1CCCN(C(=O)c2cc(C)on2)[C@H]1CCC(N)=O 585279480 ZPGUGYOGHJWDEK-RYUDHWBXSA-N 295.339 0.868 0 40 CCAB O=C(CN1CCCC[C@@H]1CCO)N1CCOCC1 49801110 HMUBFTSQSGLXQV-GFCCVEGCSA-N 256.346 0.082 0 40 CCAB O=C(NC[C@H]1CCCNC1=O)C1CC2(CSC2)C1 865592996 FVSFXUGAGFHVIO-SECBINFHSA-N 268.382 0.772 0 40 CCAB CCS[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2cncnc21 5743323 HRCCURJNTUXVFQ-GMOBBJLQSA-N 296.352 0.199 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)NC[C@H]2CCCO2)n1 12357985 CGLYCXVOSPVYEH-SSDOTTSWSA-N 253.258 0.027 0 40 CCAB COc1cccc(CC(=O)N[C@H]2CCS(=O)(=O)C2)c1 12945343 SUKANMOWHVBRHJ-NSHDSACASA-N 283.349 0.541 0 40 CCAB Cc1nnc(N2CC(NC(=O)c3ccccn3)C2)s1 1888843124 XVUDVCAXIDRYFN-UHFFFAOYSA-N 275.337 0.860 0 40 CCAB Cc1nsc(N2CCN([C@@H](C)C(=O)NC(C)C)CC2)n1 1888885496 MACGZQDEXSWPNR-JTQLQIEISA-N 297.428 0.882 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Nc1ccc(OC)nc1 20369516 COTPQVAQNCGCDA-QMMMGPOBSA-N 266.301 0.736 0 40 CCAB O=C(C[C@@H]1CCCN1)N[C@H](Cc1ccccc1)C(=O)O 42170650 QFWYDMMTFKSAKA-QWHCGFSZSA-N 276.336 0.941 0 40 CCAB c1cnc(N2C[C@@H]3CN(Cc4cn[nH]c4)C[C@@H]3C2)nc1 1203090075 HTMRTDOLZRBAGA-BETUJISGSA-N 270.340 0.768 0 40 CCAB O=C1C[C@H]2[C@H](CCN2C(=O)C2(F)CC2)N1c1cncnc1 1565542708 JNHKOUIQXDLEFC-QWRGUYRKSA-N 290.298 0.685 0 40 CCAB O=C1NCCN1C(=O)N1CCC[C@@H](Oc2cnccn2)C1 225476922 FDLHYVWVIRIOEM-SNVBAGLBSA-N 291.311 0.465 0 40 CCAB CCOc1cc(/C=c2/sc3n(c2=O)CCN=3)ccc1O 60575 UWRXRPLBGVQXJI-XYOKQWHBSA-N 290.344 0.476 0 40 CCAB CN(C)c1ccc(C(=O)NCCCS(N)(=O)=O)cc1 40382983 RIOZPMTVNQGDIE-UHFFFAOYSA-N 285.369 0.161 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)Cn1ccc(=O)n(C)c1=O 40513911 TURNVQDAEZKTJK-GHMZBOCLSA-N 279.340 0.242 0 40 CCAB CCS(=O)(=O)CC(=O)NCCc1ccccc1 46138225 MODQVJONNWOVTL-UHFFFAOYSA-N 255.339 0.780 0 40 CCAB Cc1ccnc2nc(C(=O)NC3=NCCS3)nn12 2648582 ORNPFKPINMNCGQ-UHFFFAOYSA-N 262.298 0.265 0 40 CCAB O=C1NC(=O)C(Nc2ccc(Cl)cc2)C(=O)N1 1689174 MBYXMIWRAJFZBT-UHFFFAOYSA-N 253.645 0.487 0 40 CCAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1 3388212 OTTXRFMVYWAMEI-QMMMGPOBSA-N 250.254 0.735 0 40 CCAB C[C@@H](NC(=O)NCCNc1ncccn1)[C@H]1CCCO1 46972273 IYJCNRAVIXMLHJ-GHMZBOCLSA-N 279.344 0.755 0 40 CCAB CC[C@@H](Nc1ccc2c(c1)n(C)c(=O)n2C)C(N)=O 71902636 MUKMYGKWLRAJMR-SECBINFHSA-N 262.313 0.553 0 40 CCAB O=C(C1=NNc2ncccc2S1(=O)=O)N1CCCC1 100026760 ULZWAWZXPPIGOL-UHFFFAOYSA-N 280.309 0.217 0 40 CCAB COc1ccc(C[C@@H](C(=O)O)N2CCN(C)CC2)cc1 57575209 CJBWIBRCNGTEQL-AWEZNQCLSA-N 278.352 0.938 0 40 CCAB Cc1nn(C[C@H](N)C(=O)O)c(C)c1Br 50595050 KCUSJQZLUCZGME-LURJTMIESA-N 262.107 0.674 0 40 CCAB CCN(Cc1c(C)nn(CC)c1C)C[C@H](O)CO 55183254 KVKBUIMJLHLAGT-LBPRGKRZSA-N 255.362 0.695 0 40 CCAB O[C@H]1C[C@@H]2[C@@H]3C[C@@H](O)[C@H]4[C@@H]5C[C@H](O)[C@@H]6[C@@H]5[C@@H]([C@H]2[C@@H]16)[C@@H]34 104290374 XQXSPPJNMCEGCY-RTXPNFGXSA-N 262.349 0.483 0 40 CCAB NC(=O)NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1 3299961 SMJJDAYCNWEDOP-UHFFFAOYSA-N 296.254 0.527 0 40 CCAB COC1(OC)N([O])C(C)(C)C(c2ccccn2)=[N+]1[O-] 103920961 LESRNMGNGKFUTN-UHFFFAOYSA-N 266.277 0.725 0 40 CCAB O=C(NC[C@H]1CCCO1)C(=O)Nc1nccs1 1897815 QTINBSWHEJEOQS-SSDOTTSWSA-N 255.299 0.377 0 40 CCAB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NC1CC1 53464111 CYIFCKYWNRMSCG-JFGNBEQYSA-N 283.397 0.991 0 40 CCAB C[C@H](C(=O)NC[C@@H]1CCN(C2CC2)C1)n1cncn1 44934391 QSPFTOJLCGSHKU-MNOVXSKESA-N 263.345 0.440 0 40 CCAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)O)cc1 3399213 MBNQQTANBNSZCZ-QMMMGPOBSA-N 273.310 0.698 0 40 CCAB Cc1noc(CN2C(=O)N[C@]3(CCSC3)C2=O)n1 29136695 XHXIWJOXRRGVNN-JTQLQIEISA-N 268.298 0.306 0 40 CCAB O=C(O)[C@H](CO)NC(=O)C1(c2ccccc2)CCC1 36977572 XFGCSFCKOLHJDM-NSHDSACASA-N 263.293 0.670 0 40 CCAB CC(=O)N1CCN(C(=O)N[C@H](C)Cn2ccnc2)CC1 49153625 YNFMBZWDFZTRLI-LLVKDONJSA-N 279.344 0.145 0 40 CCAB Cc1nc2n(c1C)CCN(c1ccc3nnnn3n1)C2 65463117 BCBXOBXQJSVUAH-UHFFFAOYSA-N 270.300 0.353 0 40 CCAB CCO[C@@H](CC)C(=O)NCC(C)(C)NS(C)(=O)=O 68187648 ABTDZECVZAMEIG-VIFPVBQESA-N 280.390 0.246 0 40 CCAB CN1CCO[C@H](C(=O)N(C)CC(=O)OC(C)(C)C)C1 81314911 IMOXJQUWHWRRMN-JTQLQIEISA-N 272.345 0.117 0 40 CCAB Cn1cnnc1[C@H]1CCCN(C(=O)NCc2cc[nH]n2)C1 69382629 VVUWRDWTXWKCQA-JTQLQIEISA-N 289.343 0.627 0 40 CCAB CCn1cc(NC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cn1 83843589 QOLSUJCLYJFNAL-SECBINFHSA-N 277.328 0.788 0 40 CCAB CCc1cc(C(=O)NCc2cccnc2-n2cncn2)[nH]n1 97335246 JMDOAEMAVQOYGI-UHFFFAOYSA-N 297.322 0.878 0 40 CCAB COC[C@H](NCC(=O)N1C[C@H](C)O[C@@H](C)C1)C1CC1 97049010 VVRNLCDGEQVBQL-GVXVVHGQSA-N 270.373 0.637 0 40 CCAB CCCn1nc(C(=O)N[C@@H]2CC[C@@H](C(=O)O)C2)ccc1=O 97055679 WBVAXVCVOXJMFY-NXEZZACHSA-N 293.323 0.636 0 40 CCAB Cc1cc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)no1 72269045 LUFYEBHJXBSILK-STQMWFEESA-N 279.340 0.654 0 40 CCAB Cn1cnc2c1CCN(C[C@H](O)COC[C@@H]1CCCO1)C2 72254012 FKJZPPHFAWNVRX-STQMWFEESA-N 295.383 0.335 0 40 CCAB CC(C)CN(C[C@@H](O)c1ccccc1)S(N)(=O)=O 95963903 ITQHNCFBFKRMTL-GFCCVEGCSA-N 272.370 0.882 0 40 CCAB CC(C)OCCS(=O)(=O)NC[C@@H]1CCOCO1 89887883 ONAYIBJVHHVCEQ-JTQLQIEISA-N 267.347 0.094 0 40 CCAB O=C(NS(=O)(=O)C[C@@H]1CCCCO1)c1ccsn1 408487319 VNXXUXHJUNKVJO-QMMMGPOBSA-N 290.366 0.772 0 40 CCAB Cc1cccc(OCc2cc(=O)n(C)c(=O)n2C)c1 32865394 GUDGQQBHHXQEBI-UHFFFAOYSA-N 260.293 0.971 0 40 CCAB Cc1cc(NC(=O)Cn2cc(C(=O)O)ccc2=O)no1 35605705 VRLYSMTVYYDVMC-UHFFFAOYSA-N 277.236 0.482 0 40 CCAB NC(=O)[C@H]1CCCN1CC(=O)N1CCCc2ccccc21 66560458 WEFGRDKBPVTFOM-CQSZACIVSA-N 287.363 0.916 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(CO)CO 218394846 VDWMCMCKOICZOU-GHMZBOCLSA-N 274.313 0.307 0 40 CCAB CN1CCC(O)(/C=C\C2(O)CCN(C)CC2)CC1 31750857 ISEROGBNWYUVAD-ARJAWSKDSA-N 254.374 0.456 0 40 CCAB CCOC(=O)[C@@]1(CN)C[C@@H]1S(=O)(=O)c1ccccc1 217975991 KOLDXKXKLBOTEC-WCQYABFASA-N 283.349 0.741 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(CO)C(=O)O 218026938 AZPQYKROTFGSDF-NTZNESFSSA-N 284.333 0.650 0 40 CCAB Cc1noc(CNC(=O)[C@H]2COc3ccccc3O2)n1 44454814 WVUXTHBWFMCOCE-LLVKDONJSA-N 275.264 0.834 0 40 CCAB NC[C@@H]1CCN(Cc2ccccc2F)S1(=O)=O 222536746 ZUQGJXLKXHSFFN-JTQLQIEISA-N 258.318 0.689 0 40 CCAB CNCC(=O)N1CCC(N(C)CC(F)(F)F)CC1 225635554 SFVINMDMQIXWEY-UHFFFAOYSA-N 267.295 0.691 0 40 CCAB COCCN(CCOC)C[C@@]1(O)CCCN(C)C1 41124020 XVLRCEMZBHDCPL-CYBMUJFWSA-N 260.378 0.038 0 40 CCAB COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(C)S3(=O)=O)cc1 225947374 UNIRAFYQAFEOTD-NOZJJQNGSA-N 296.348 0.668 0 40 CCAB NS(=O)(=O)NCc1nccn1CCCc1ccccc1 81521973 RIKKVDUAOSYKOX-UHFFFAOYSA-N 294.380 0.809 0 40 CCAB CCCNC(=O)c1nc2c(o1)CN(S(C)(=O)=O)C2 96266055 UNQCSYDWHIOOPG-UHFFFAOYSA-N 273.314 0.090 0 40 CCAB c1csc([C@@H]2CN(c3ccc4nnnn4n3)CCO2)n1 97203845 XPOJVYQIGHUBAS-QMMMGPOBSA-N 289.324 0.554 0 40 CCAB N[C@H]1CCc2ncc(NC(=O)[C@H](N)C3CCC3)cc2C1 333319218 UCROUKWASJUURR-SMDDNHRTSA-N 274.368 0.964 0 40 CCAB Cn1ccc(C(=O)NCC(=O)Nc2ccccc2)n1 96192332 OJBSPKOCWJPABV-UHFFFAOYSA-N 258.281 0.789 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCO1 97238556 RLQDIGMLYYIMRR-NSHDSACASA-N 282.727 0.927 0 40 CCAB CN(C)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 575422256 UFCCCDDNEGPMEQ-OLZOCXBDSA-N 284.381 0.123 0 40 CCAB CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ncn(C)n1 585108434 JLZJRZGSHTZDPH-NXEZZACHSA-N 277.328 0.041 0 40 CCAB CCO[C@@H](CCNC(=O)CN(C)S(C)(=O)=O)C(C)C 72307166 WKXUJFLPGFYADU-NSHDSACASA-N 294.417 0.445 0 40 CCAB CN(C)c1ccccc1N(C)Cc1nc(N)nc(N)n1 95977677 XBUFWFYRLPEENZ-UHFFFAOYSA-N 273.344 0.738 0 40 CCAB CC(C)NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1 13543821 UOGZLDJYLSHOCL-UHFFFAOYSA-N 267.314 0.263 0 40 CCAB CCc1nn2c(=O)cc(COC(C)=O)nc2s1 15734008 VQZGBDNNFVLDRH-UHFFFAOYSA-N 253.283 0.777 0 40 CCAB CCOC(=O)c1c(O)c2cc(F)cnc2n(C)c1=O 168147674 QBMWVWBVVXHLNF-UHFFFAOYSA-N 266.228 0.955 0 40 CCAB CC(C)Cn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C 12232513 OBFQKTWKVHLTFP-UHFFFAOYSA-N 279.344 0.156 0 40 CCAB O[C@@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@@H]2C[C@H]1O 247855262 JKZMYBLUKAMPKM-REWJHTLYSA-N 287.315 0.749 0 40 CCAB biogenic,in-vitro CCCOC(=O)CNS(=O)(=O)c1ccccc1 3159726 KIURICOBVUBYGM-UHFFFAOYSA-N 257.311 0.918 0 40 CCAB CCc1cc(N2CCO[C@@H](C(=O)N3CCCC3)C2)ncn1 1889098701 VAAOMKMIPAOQBC-CYBMUJFWSA-N 290.367 0.867 0 40 CCAB CN1C[C@]2(CCN(C(=O)c3cscn3)C2)COCC1=O 2037985094 XSIJORQLCNMAOK-ZDUSSCGKSA-N 295.364 0.464 0 40 CCAB CCCCN(Cc1cn(C)nn1)[C@@H]1CCS(=O)(=O)C1 330365102 FSISVIQLZKBZMQ-GFCCVEGCSA-N 286.401 0.604 0 40 CCAB Cc1ccc(S(=O)(=O)NCCn2ncccc2=O)cc1 11856339 KZKNMPOYSFIEGY-UHFFFAOYSA-N 293.348 0.530 0 40 CCAB COC(=O)c1ccc(C(=O)N[C@H]2CNC(=O)C2)cc1 75158233 LYVFGRSNVSIWAU-SNVBAGLBSA-N 262.265 0.092 0 40 CCAB COC(=O)[C@@H]1C[C@H](n2cnnn2)CN1C(=O)OC(C)(C)C 38534514 OIDUWSVTMWZPMK-IUCAKERBSA-N 297.315 0.397 0 40 CCAB O=c1n(Cc2ccccn2)nnn1-c1ccccc1 31765520 GDBAAAGJQDUVDQ-UHFFFAOYSA-N 253.265 0.872 0 40 CCAB COC(=O)CNC(=O)c1c(C)nn2c(C)cc(C)nc12 40555381 CBCWTCACXILQRL-UHFFFAOYSA-N 276.296 0.557 0 40 CCAB Cc1cc(CN2CCC(C(=O)NC[C@H](C)O)CC2)on1 40540733 PAELXJSRVQXKDX-NSHDSACASA-N 281.356 0.692 0 40 CCAB C[C@H](c1ccccc1F)N1CCN(CC(N)=O)CC1 51502614 BLZQNVWTLGUXQG-LLVKDONJSA-N 265.332 0.990 0 40 CCAB CC(=O)NC[C@H]1CCCN(c2ncnc3[nH]cnc23)C1 32560995 FLBKLDZDRRUKCM-SNVBAGLBSA-N 274.328 0.705 0 40 CCAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1CCS(=O)(=O)C1 32780957 ZNTXZSYJYCBULK-VHSXEESVSA-N 291.369 0.125 0 40 CCAB C[C@@]1(CO)N[C@H](C(=O)O)C[C@@H]2c3ccccc3N[C@@H]21 3847514 VFBFHQPANIJOSR-XVSYOHENSA-N 262.309 0.762 0 40 CCAB CO[C@@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](O)[C@H]1O 4896437 LGNQBGABKCQOCL-PRULPYPASA-N 284.333 0.653 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)NC[C@@H](O)c2ccccc2)n1 12397524 DXDBGWBHIPBRTI-LLVKDONJSA-N 289.291 0.582 0 40 CCAB CN1CCN(C(=O)Cc2ccc3c(c2)CCO3)CC1 54562698 SDTBBDJVHTUJEC-UHFFFAOYSA-N 260.337 0.938 0 40 CCAB Cc1nnc2n1C[C@H](NC(=O)c1cnn3cccnc13)CC2 97199109 FJRLPBQJIAYYHO-SNVBAGLBSA-N 297.322 0.374 0 40 CCAB Cc1c[nH]/c(=N/C(=O)c2cnc3c(c2)ncn3C)[nH]1 97162538 DRERIBYCKDEEBD-UHFFFAOYSA-N 256.269 0.674 0 40 CCAB COCCn1nc(C(=O)NCc2cccnc2)ccc1=O 28200641 QTBQPGJGUABIRO-UHFFFAOYSA-N 288.307 0.215 0 40 CCAB Cc1ccoc1C(=O)NC1CCN(S(C)(=O)=O)CC1 44777982 XBPWXGQNXNBDQY-UHFFFAOYSA-N 286.353 0.742 0 40 CCAB O=C(c1cccc(N2C(=O)CCC2=O)c1)N1CCOCC1 28105213 SCXVOWGRGNCWKK-UHFFFAOYSA-N 288.303 0.812 0 40 CCAB CC(C)c1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)n[nH]1 44959328 BVHJXZZTRAMORS-MRVPVSSYSA-N 271.342 0.450 0 40 CCAB CC[C@H](C)NC(=O)CCNS(=O)(=O)c1cccnc1 58439180 LSWRNMJTALZJHR-JTQLQIEISA-N 285.369 0.665 0 40 CCAB Cc1nonc1CC(=O)N[C@@H]1CC(=O)N(CC(C)(C)C)C1 12756518 GQVCWAAMBPDBJK-SNVBAGLBSA-N 294.355 0.684 0 40 CCAB COCCn1nc(C(=O)N2C[C@@H](C)OC[C@@H]2C)ccc1=O 45448445 NQSOJUBKAAJHKN-WDEREUQCSA-N 295.339 0.139 0 40 CCAB CCCCS(=O)(=O)N[C@H](C(N)=O)c1ccccc1 48903982 KIFCJZIHBLVDDP-NSHDSACASA-N 270.354 0.933 0 40 CCAB COc1ncnc2c1CN(Cc1ccn(C)c(=O)c1)CC2 65496919 ZXNLQISQQBPZGN-UHFFFAOYSA-N 286.335 0.742 0 40 CCAB O=C(O)C1=C[C@@H](c2ccc(F)cc2)n2nnnc2N1 4998543 JZEQLHPVHNHGIJ-VIFPVBQESA-N 261.216 0.796 0 40 CCAB CC1CCN(C[C@@H](O)CNC(=O)NCC(F)(F)F)CC1 67408822 SMYIFVXSWCWXLQ-JTQLQIEISA-N 297.321 0.941 0 40 CCAB CCOC(=O)N1CCN(c2ccc(C(=O)OC)nn2)CC1 69568293 PSEKUAFMJPCSBO-UHFFFAOYSA-N 294.311 0.542 0 40 CCAB O=C1OCC[C@H]1N1CCCC[C@H]1Cn1cncn1 71876259 KXYLUQWUDOSGHZ-WDEREUQCSA-N 250.302 0.448 0 40 CCAB O=C1N=C(O)C[C@H]1N(C(=O)C[C@H]1CCCO1)C1CC1 97000262 ZGWCKHCLHSOQBU-NXEZZACHSA-N 266.297 0.802 0 40 CCAB O=C(CNCCn1cccn1)NCCc1ccc(F)cc1 72267836 NQOPOXYNAGCMMK-UHFFFAOYSA-N 290.342 0.971 0 40 CCAB CNc1snc(C)c1C(=O)N1CCN(C2CC2)C(=O)C1 89532605 WNJJXRQSQFQGDO-UHFFFAOYSA-N 294.380 0.940 0 40 CCAB CCCCCc1nnc(NC(=O)[C@H]2CNC(=O)N2)s1 89953490 KYFZIZAWATWREJ-SSDOTTSWSA-N 283.357 0.891 0 40 CCAB CCN1CCN(C(=O)[C@H]2CSCCS2)CC1 75572185 KWBJVRWERNVSOW-SNVBAGLBSA-N 260.428 0.999 0 40 CCAB COCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 22141681 LRXHOFIHUPYIAR-LBPRGKRZSA-N 276.292 0.926 0 40 CCAB NS(=O)(=O)[C@H]1CCCN(C(=O)c2ccncc2F)C1 77490252 VCFXHFRCZMGPEZ-QMMMGPOBSA-N 287.316 0.114 0 40 CCAB O=C1CN(C(=O)c2cc3c(s2)CCC3)CCN1 32732021 UHWQFOGUIOEDPJ-UHFFFAOYSA-N 250.323 0.809 0 40 CCAB Cc1cc(C)nc([C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 72385614 YKLOTTQEKNMIGX-NSHDSACASA-N 299.334 0.806 0 40 CCAB CC(=O)N(C[C@@H]1CCCN(C(=O)CN)C1)C(C)C 79417379 WJNFVCBEPFDNJT-GFCCVEGCSA-N 255.362 0.441 0 40 CCAB Cc1ccccc1C(=O)Nc1nnc(S(N)(=O)=O)s1 223845494 CUBMJJSGLXOAQA-UHFFFAOYSA-N 298.349 0.746 0 40 CCAB CCC[C@H](C)NC(=O)CN(C)S(=O)(=O)CC 225959517 JBXJZZSTNXWSBB-VIFPVBQESA-N 250.364 0.573 0 40 CCAB CC(=O)N1CCN(c2cc(-n3cccc3)ncn2)CC1 85472161 FXUMDXSAYUBDAS-UHFFFAOYSA-N 271.324 0.936 0 40 CCAB CS(=O)(=O)N1CC[C@H](S(=O)(=O)c2ccccc2)C1 96025385 ARKFZJBVFQIVAX-NSHDSACASA-N 289.378 0.494 0 40 CCAB O=C(c1cscn1)N1C[C@@H]2CN([C@H]3CCOC3)C[C@@H]2C1 96161814 RTFCAZNHVKLPPF-TUAOUCFPSA-N 293.392 0.936 0 40 CCAB CCN1CC[C@]2(CCCN(C(=O)c3ccnnc3)C2)C1=O 96223838 SGFQMPULTARCQS-HNNXBMFYSA-N 288.351 0.951 0 40 CCAB Cc1cc(=O)n(C)c(N2CCC(C(=O)O)CC2)n1 96516686 PRYYQOMFJBODKT-UHFFFAOYSA-N 251.286 0.390 0 40 CCAB CCO[C@H]1C[C@@H](NC(=O)c2n[nH]c(=O)[nH]2)C1(CC)CC 96454979 XBJSZXRODQWNHY-BDAKNGLRSA-N 282.344 0.812 0 40 CCAB COc1cc(CCNC(=O)[C@H]2CCC(=O)N2)ccc1C 96420880 UYHZHUHRGWBDMG-GFCCVEGCSA-N 276.336 0.941 0 40 CCAB O=C(O)Cn1c(=O)c2sccc2n2nncc12 96516161 ZEWUDHRQIYAKMO-UHFFFAOYSA-N 250.239 0.190 0 40 CCAB CCS(=O)(=O)N1CCO[C@]2(CCC[C@H]2COC)C1 96051860 DHLIIVMMBDCLJE-NWDGAFQWSA-N 277.386 0.854 0 40 CCAB CCOC(=O)CN1[C@@H]2C[C@@H](O)C[C@H]1C[C@H](C(=O)OCC)C2 245224409 WCDRGGYHUBTALP-WNGYAQOMSA-N 299.367 0.717 0 40 CCAB CN(C)C(=O)[C@H]1CN(c2ncccn2)Cc2ccnn21 248001775 NVFALGBNARUUNR-LLVKDONJSA-N 272.312 0.323 0 40 CCAB OCCOCCNC[C@@H]1COC2(CCCCC2)O1 255188573 KLMBQNSEWMHXOC-GFCCVEGCSA-N 259.346 0.661 0 40 CCAB CC(=O)N1CCN(Cc2cccc(C)n2)C[C@@H](C(N)=O)C1 257258798 KVPFVXLXELMEOV-CYBMUJFWSA-N 290.367 0.156 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)c2cncnc2C)[C@H]1O 257278509 OCNXPEWGDKRSDN-IJLUTSLNSA-N 265.313 0.395 0 40 CCAB O=C(c1ncccn1)N1CC[C@@H](Oc2ncccn2)C1 575605525 KPYRMAAOSAIJEA-SNVBAGLBSA-N 271.280 0.560 0 40 CCAB CC(C)(C)OC(=O)NCCNC(=O)c1cccnc1N 575413766 YZZGKQUYXBMEMT-UHFFFAOYSA-N 280.328 0.918 0 40 CCAB COC[C@@H](C)NC(=O)C1CN(C(=O)c2cccs2)C1 62022598 RAPYCTRBSBNQDU-SECBINFHSA-N 282.365 0.971 0 40 CCAB O=C(O)/C=C/C(=O)Nc1ccc(Cn2cncn2)cc1 17007030 VDIIPZAMIGXUGO-AATRIKPKSA-N 272.264 0.906 0 40 CCAB COc1cc(N2CCN(Cc3nnc(C)o3)CC2)ncn1 184065755 GJMWCDHGVXYWAR-UHFFFAOYSA-N 290.327 0.499 0 40 CCAB CN(C)c1cc(C(=O)NCc2nnc3n2CCC3)ccn1 40540833 BOHGPEXWYWCPGD-UHFFFAOYSA-N 286.339 0.615 0 40 CCAB C/C=c1/[nH]c(=O)/c(=C/C=C\c2ccccc2)[nH]c1=O 17108925 HVBJJEXHVVYKLJ-MEKZTCCVSA-N 254.289 0.358 0 40 CCAB CN1c2cnn(C(=N)N)c2-c2sccc2S1(=O)=O 19894252 NXNUZEDRNNEMQU-UHFFFAOYSA-N 283.338 0.492 0 40 CCAB O=c1c2ccccc2[nH]c(=S)n1CCN1CCNCC1 20467337 NZAPUSDXRAVNAS-UHFFFAOYSA-N 290.392 0.964 0 40 CCAB O=c1ccc2c(N3CCOCC3)ncnc2n1C1CC1 253404686 RIZWSXFSUNFCCY-UHFFFAOYSA-N 272.308 0.963 0 40 CCAB CCN=c1ccnc(N2CCN(c3cnccn3)CC2)[nH]1 1889085938 ZNKWPCMWXPHHKB-UHFFFAOYSA-N 285.355 0.447 0 40 CCAB O=C1C[C@H](C(=O)N2CCOCC2)CN1Cc1ccco1 34915942 HVCJCFPAUZMTSU-NSHDSACASA-N 278.308 0.487 0 40 CCAB CC(=O)N1CCN(C[C@H](O)COc2ccccc2)CC1 27532424 QTAUZAFZVHVESZ-AWEZNQCLSA-N 278.352 0.590 0 40 CCAB O=C1CC[C@H](N2C(=O)c3ccnc(Cl)c3C2=O)C(=O)N1 1988182109 MAGGTMIXVLLSPH-LURJTMIESA-N 293.666 0.136 0 40 CCAB CNC(=O)[C@@H]1C[C@]2(CO1)CN(Cc1nccs1)CCO2 2056226635 WPKAYXLZNSDQKR-GXFFZTMASA-N 297.380 0.249 0 40 CCAB CC(=O)N1CCn2c(CN3CCCCC3)nnc2C1 2055713805 NCBUUTGPOOWEJW-UHFFFAOYSA-N 263.345 0.626 0 40 CCAB Cc1csc(CCNC(=O)N2CCC(C(N)=O)CC2)n1 40501170 BLWONUSLZSSFJW-UHFFFAOYSA-N 296.396 0.901 0 40 CCAB CCCNC(=O)c1c(C)oc(C)c1S(N)(=O)=O 40527826 AMXSYPJOWQHVKO-UHFFFAOYSA-N 260.315 0.684 0 40 CCAB O=C(Cc1cccnc1)N1CCN(c2ncccn2)CC1 346518 LXDBNAGNBVRGRK-UHFFFAOYSA-N 283.335 0.763 0 40 CCAB C[C@H](C(=O)NCc1ccc2c(c1)OCCO2)n1cncn1 29737070 AXVZMHICBWWHII-SNVBAGLBSA-N 288.307 0.927 0 40 CCAB COc1cccc(CO)c1OCC(=O)N1CCOCC1 498938 VXFDHGJLJODTHD-UHFFFAOYSA-N 281.308 0.425 0 40 CCAB C[C@@H]1CCCCN1CCNC(=O)[C@H]1CC(=O)N(C2CC2)C1 60524386 UKPMIGCMXAYJQD-OLZOCXBDSA-N 293.411 0.988 0 40 CCAB O=C1C[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]2CO[C@H]1O2 1051240 HLBLGOMMRKHUJC-PUYPPJJSSA-N 273.244 0.366 0 40 CCAB C[C@H]1CN(C(=O)CCn2ccnc2)C[C@H]1N1CCOCC1 76051795 KPGHKVPSXLYXRC-UONOGXRCSA-N 292.383 0.452 0 40 CCAB CS(=O)(=O)NCCC(=O)NCc1ccc(Cl)s1 52518598 VSHUODRWMYBUFT-UHFFFAOYSA-N 296.801 0.957 0 40 CCAB O=C(Cn1nnc2ccccc21)NC[C@H]1CCOC1 41369500 GXYKHJQBBBMPMH-SNVBAGLBSA-N 260.297 0.584 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC 6426388 CHTJDWCYJGSYIY-UHFFFAOYSA-N 286.353 0.370 0 40 CCAB CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1 6594434 XROVJBOIJONGPI-QMMMGPOBSA-N 274.317 0.629 0 40 CCAB CNC(=O)c1nn(C)cc1NC(=O)c1ccnn1C(F)F 2800325 STXMANPMPMEZJO-UHFFFAOYSA-N 298.253 0.624 0 40 CCAB COc1ccc(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1 22740950 BKKWWFQDTFYJLF-CQSZACIVSA-N 297.376 0.931 0 40 CCAB CCN1CCN([C@@H](C)CNC(=O)Nc2nncs2)CC1 43127443 KBSMDVSXFHLCCX-JTQLQIEISA-N 298.416 0.686 0 40 CCAB O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F 59188640 OHGWKOUTDVPLGY-UHFFFAOYSA-N 279.159 0.975 0 40 CCAB CN1CCC[C@](O)(CN2CCCC[C@H]2CCO)C1 105789089 XSTLTFYNPAJUAG-UONOGXRCSA-N 256.390 0.680 0 40 CCAB O=C([C@@H]1CCCN1c1ncccn1)N1CCC[C@@H](O)C1 106824195 XBUXMTMTBPLLER-NEPJUHHUSA-N 276.340 0.429 0 40 CCAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC[C@@H]1CCCO1 105922308 RVUDDSNVRBPGDE-QJPTWQEYSA-N 292.335 0.233 0 40 CCAB CN1CCN(NC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1 100845333 MLROMJDJCVCART-HUUCEWRRSA-N 295.383 0.387 0 40 CCAB CN(Cc1ccc(F)c(F)c1)C(=O)[C@H]1C[C@H](O)CN1 37805982 AFEZPYLVJKXUQJ-JOYOIKCWSA-N 270.279 0.646 0 40 CCAB O=C(Cn1nnc(COc2ccccc2)n1)N1CCCC1 48274240 VIHLHGDOEQUCQM-UHFFFAOYSA-N 287.323 0.875 0 40 CCAB COc1ccc(N(C)C(=O)CN2CCCS2(=O)=O)cn1 58269979 HUIWORSDIDSPQA-UHFFFAOYSA-N 299.352 0.089 0 40 CCAB Cc1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)cn1 44954856 JYCWTRRIIMRYAB-VIFPVBQESA-N 256.327 0.439 0 40 CCAB CC(=O)N1CCC(NC(=O)[C@@H](C)n2cccn2)CC1 45055380 KLYSAJVSBQDAEH-SNVBAGLBSA-N 264.329 0.571 0 40 CCAB COC(=O)c1ccoc1CN(C)CC(=O)NC1CC1 48332214 FIOFABSNSBBOFC-UHFFFAOYSA-N 266.297 0.777 0 40 CCAB CC(=O)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 39538547 SSUYDJRDWAUODU-CYBMUJFWSA-N 261.325 0.377 0 40 CCAB CN(C)C(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C 39952405 UICYAEUMHPGMTE-VIFPVBQESA-N 257.334 0.284 0 40 CCAB CC(=O)N(C)C1CCN(c2ncnc3c2cnn3C)CC1 65412965 HJTCLVUOXGZONZ-UHFFFAOYSA-N 288.355 0.810 0 40 CCAB COC[C@@]1(C)NC(=O)N(CC(=O)NC2CCCCC2)C1=O 66084007 BAXINQXCPWFNET-CQSZACIVSA-N 297.355 0.392 0 40 CCAB CC1=C(C(=O)N2CCC[C@@H](N3CCOCC3)C2)OCCO1 19739732 GVSCPAXZULJMRC-CYBMUJFWSA-N 296.367 0.588 0 40 CCAB CC1(C)NC(=O)N(C[C@@H](O)COCc2ccco2)C1=O 21558942 WFRQUZVSKGHVIU-SECBINFHSA-N 282.296 0.488 0 40 CCAB CCc1nnc2n1CCN(c1nccc(OC)n1)C2 69459734 XJVGXUIROLICFP-UHFFFAOYSA-N 260.301 0.659 0 40 CCAB c1ccc(CCN2CCO[C@@H](Cn3cncn3)C2)nc1 71878756 VAMGSGBXQSIHMR-CQSZACIVSA-N 273.340 0.617 0 40 CCAB COc1ncccc1C(=O)N1CCN(C[C@H](C)O)CC1 71871184 YFGKHHRTJMBYRM-NSHDSACASA-N 279.340 0.229 0 40 CCAB O=C(NCCc1nnc2ccccn12)Nc1nncs1 72280555 MWWJOBDCUVKLRP-UHFFFAOYSA-N 289.324 0.945 0 40 CCAB CC(C)(NC(=O)[C@H]1CCCN(c2ncccn2)C1)C(=O)O 95424418 IIMNEKIRDNAKLB-JTQLQIEISA-N 292.339 0.672 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)N2CC(=O)N(C)C2)cc1 95465303 HWZPNFGXYOZUNV-UHFFFAOYSA-N 297.336 0.065 0 40 CCAB Cc1nn(C)cc1CCC(=O)N(C)CCNC(=O)C(C)C 95453651 WHEMVMZBIPKLQX-UHFFFAOYSA-N 294.399 0.892 0 40 CCAB CCC[C@H]1CCCN(C(=O)c2nc(O)[nH]c(=O)c2N)C1 95411843 UVLSVBGSNXCXFK-QMMMGPOBSA-N 280.328 0.710 0 40 CCAB CN(CC1(O)CCC1)C(=O)CCCNC(=O)C1CC1 95940299 OKIXSZZFCJOPEW-UHFFFAOYSA-N 268.357 0.666 0 40 CCAB COCCCNC(=O)CN(C)c1ccc2nccn2n1 89337160 SOZRKIFPCADCMD-UHFFFAOYSA-N 277.328 0.318 0 40 CCAB Cc1ccnc(C2CCN(S(C)(=O)=O)CC2)n1 72348489 UAWMNNVOKDQKPI-UHFFFAOYSA-N 255.343 0.924 0 40 CCAB CCN(C[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(C)=O 79417941 CSVXHELEHIFMKV-OLZOCXBDSA-N 269.389 0.829 0 40 CCAB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218071577 OGGTVMVRAZRNNO-MDZLAQPJSA-N 299.348 0.235 0 40 CCAB Nc1cc(O)nc2nc(COc3ccccc3)nn12 72415088 IPDZFEKSOGIFOB-UHFFFAOYSA-N 257.253 0.991 0 40 CCAB O=C(Cc1ccccc1F)N[C@@H]1CCCNC1=O 49498811 LPAJJHZFEQIPHD-LLVKDONJSA-N 250.273 0.763 0 40 CCAB O=S(=O)(c1nc2ccccc2s1)N1CCNCC1 85397253 AEYYNHMSNPEUCS-UHFFFAOYSA-N 283.378 0.890 0 40 CCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCNCC1 42379497 JGUMVLQIMLRVEG-GFCCVEGCSA-N 298.412 0.269 0 40 CCAB O=C([C@@H]1CCOC1)N1CC[C@@H]2[C@H]1CCN2c1nncs1 96064096 PLIAVCAMSZKMHY-GMTAPVOTSA-N 294.380 0.754 0 40 CCAB c1cnc(NC[C@@H]2CO[C@@]3(CNCCOC3)C2)cn1 96078485 JFZWVWXIZGDYGZ-DGCLKSJQSA-N 264.329 0.284 0 40 CCAB Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)CC2CC2)cn1 96063925 CIQGLJRWHWXFCP-OLZOCXBDSA-N 288.351 0.926 0 40 CCAB C[C@H](CN1CCOCC1)N[C@@H]1CCCC[C@@H]1C(N)=O 97103606 NQZHFDOAFORZEZ-FRRDWIJNSA-N 269.389 0.341 0 40 CCAB N[C@@H]1CCN(c2nccn(-c3ccccc3F)c2=O)C1 96530580 UFFNIGNNKBHJGF-SNVBAGLBSA-N 274.299 0.909 0 40 CCAB COCCN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 90556145 YOUCJMWRMRLNEH-UHFFFAOYSA-N 289.335 0.234 0 40 CCAB N[C@H]1CCc2ncc(NC(=O)[C@@H](N)C3CCC3)cc2C1 333319216 UCROUKWASJUURR-FZMZJTMJSA-N 274.368 0.964 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@](C)(O)c2ccco2)c1 96026002 BGGADDCSWNHTAL-NSHDSACASA-N 285.325 0.199 0 40 CCAB C[C@@H]1N(C)C(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2 96201519 INRKHVRKLFUGJH-NSHDSACASA-N 291.351 0.867 0 40 CCAB C[C@H]1C[C@@H]1C(=O)N1CCN(CC(=O)NCC2CCC2)CC1 96441469 XMNNBXBVVRFHMG-JSGCOSHPSA-N 293.411 0.703 0 40 CCAB Cc1nc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)co1 257333654 YCMACUNPOSGNTH-JQWIXIFHSA-N 252.270 0.349 0 40 CCAB COc1cccc(F)c1CN1C[C@@H]2OCC(=O)N(C)[C@H]2C1 257299782 RROSSMDRPWPBRH-JSGCOSHPSA-N 294.326 0.876 0 40 CCAB Cn1cnc(S(=O)(=O)NCC[C@H](O)c2ccoc2)c1 96026060 UVEIZNDMVNXRTL-JTQLQIEISA-N 285.325 0.415 0 40 CCAB O=C(NCCNc1ccccn1)NC[C@H]1CCOC1 43783523 SYAKGHCDCLHVFT-LLVKDONJSA-N 264.329 0.829 0 40 CCAB COc1cc(N2CCC[C@H](NS(C)(=O)=O)C2)ncn1 681975747 LCHFFCLNLLUWFC-VIFPVBQESA-N 286.357 0.003 0 40 CCAB Cc1nc(S(=O)(=O)NC[C@@H]2CCCCN2)cn1C 50253458 BBFWMEQOJSJTQU-JTQLQIEISA-N 272.374 0.149 0 40 CCAB CC[C@@H](C)[C@@H](Nc1cnn(C)c(=O)c1Cl)C(N)=O 95975047 KUMMGIHZYGFHDR-HZGVNTEJSA-N 272.736 0.746 0 40 CCAB COCCNC(=O)c1ccc(S(=O)(=O)NC2CC2)o1 35597426 BORCJRZHIJMZFY-UHFFFAOYSA-N 288.325 0.097 0 40 CCAB NS(=O)(=O)NC(=O)c1c(F)c(F)c(F)c(F)c1F 5749053 PILFNEHTGOGHFZ-UHFFFAOYSA-N 290.169 0.315 0 40 CCAB Cc1nc2n(n1)[C@@H](C(=O)NCc1ccccc1)CC(=O)N2 17009463 ATUNZGIOQBHYEN-LLVKDONJSA-N 285.307 0.786 0 40 CCAB CCSCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 17021560 OTNHGEZXEPREPI-JXUBOQSCSA-N 255.339 0.902 0 40 CCAB COC(=O)[C@H](C=C(Cl)Cl)N1CCNCC1 19365034 MWXDNQFGGIYWOB-ZETCQYMHSA-N 253.129 0.752 0 40 CCAB COCCNC(=O)c1cc(S(N)(=O)=O)ccc1C 40412440 GHBOHSJHLFVVBB-UHFFFAOYSA-N 272.326 0.019 0 40 CCAB COCCN1CCN(Cc2cn(C)nc2C)CC1 72397785 SMIQFLWHWRJNCA-UHFFFAOYSA-N 252.362 0.493 0 40 CCAB CCOC(=O)c1cccc(N(CCO)CCO)c1 1680287 CNNDPUZSTQEOKN-UHFFFAOYSA-N 253.298 0.654 0 40 CCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccon1 10326277 QVYQUPORSOLGJY-UHFFFAOYSA-N 289.247 0.658 0 40 CCAB O=C(CC1CCCC1)NCCOCCN1C(=O)CCC1=O 575620278 RUCYPOOJMGOJLP-UHFFFAOYSA-N 296.367 0.849 0 40 CCAB O=C(C[C@@H](NCCO)C(=O)O)Nc1cccc(Cl)c1 4279991 WHEKRKDIHSRVNE-SNVBAGLBSA-N 286.715 0.704 0 40 CCAB O=C(NN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccco1 100226117 IPDBCWFPCXDSRP-DTORHVGOSA-N 260.249 0.876 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@H]1CC=CCC1 31649761 JIIFFQXUIXSNBG-QWRGUYRKSA-N 280.324 0.233 0 40 CCAB CN(C)[C@H](CNC(=O)[C@H]1C[C@H](O)CN1)c1cccs1 40827192 IRAOEEMJUAFJBR-HBNTYKKESA-N 283.397 0.190 0 40 CCAB Cn1cc(/C=C/C(=O)NCC(=O)NCc2ccccc2)cn1 32583511 NNOYLRCTRQABAH-BQYQJAHWSA-N 298.346 0.866 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2scnc2C)CC1 46579255 RDUKENVJQSNDBY-UHFFFAOYSA-N 296.396 0.392 0 40 CCAB CCS(=O)(=O)CCN1CCC[C@H]1c1noc(C)n1 76017216 NKFCSPUVBCCOAP-JTQLQIEISA-N 273.358 0.950 0 40 CCAB OC1(CNc2cncc(-n3cccn3)n2)CCOCC1 77217573 SOMGDXXYVBXCSJ-UHFFFAOYSA-N 275.312 0.616 0 40 CCAB CN(Cc1cccnc1)C(=O)[C@@H]1CCCN1S(C)(=O)=O 52606016 GEIMZFDJKBGODO-LBPRGKRZSA-N 297.380 0.464 0 40 CCAB CCCCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCCCC 4683156 DNTPWBUEQMSTPU-VXGBXAGGSA-N 288.388 0.321 0 40 CCAB O=C(NCCS(=O)(=O)O)NC1CCCCC1 6361369 UUNYELFTITUVHK-UHFFFAOYSA-N 250.320 0.506 0 40 CCAB COc1ccccc1C(=O)N1CCN(C(C)=O)CC1 33023657 HKECXEMLQKKWRS-UHFFFAOYSA-N 262.309 1.000 0 40 CCAB C=Cn1nnc(NS(=O)(=O)c2ccc(C)cc2)n1 10119631 NVJRUOLTKJJWKE-UHFFFAOYSA-N 265.298 0.883 0 40 CCAB Cc1c(NC(=O)Nc2sn[n+](C)c2C)sn[n+]1C 501305 PMNOIAVUBHXSDH-UHFFFAOYSA-O 286.386 0.509 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1ccc(N(C)C)nc1 42240162 BVVQDCQANDYPGW-QMMMGPOBSA-N 251.286 0.439 0 40 CCAB Cn1cccc1C(=O)CN1C(=O)N[C@]2(CCSC2)C1=O 23869912 QDTJMZUADDLNKV-ZDUSSCGKSA-N 293.348 0.635 0 40 CCAB Cc1ccc(CN2C(=O)CS(=O)(=O)[C@H](C)C2=O)cc1 1396916 ZVRSXYGRYXPPCD-SNVBAGLBSA-N 281.333 0.667 0 40 CCAB O=C(CCc1nc(-c2ncn[nH]2)no1)NC1CCCC1 58158445 CAHIXBCJJFYVOL-UHFFFAOYSA-N 276.300 0.846 0 40 CCAB Cc1ccc(F)c(S(=O)(=O)N2CCNCC2)c1 36983615 KQLLGNWTOVDVBM-UHFFFAOYSA-N 258.318 0.728 0 40 CCAB O=C(NCc1ccncc1)C(=O)NCc1ccncc1 4116514 IMFIKLLSTFRMNN-UHFFFAOYSA-N 270.292 0.409 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CN2CCC[C@H]2CO)o1 69812549 RFFIJVFXNCQQMB-JTQLQIEISA-N 288.369 0.487 0 40 CCAB CCCNC(=O)NC(=O)CN1C(=O)c2ccccc2C1=O 5398219 KYGOERMIOXDHGZ-UHFFFAOYSA-N 289.291 0.518 0 40 CCAB CCN(CC)C(=S)SCC(=O)NC(=O)NC 6560774 LVWVSRPLRWOBLZ-UHFFFAOYSA-N 263.388 0.802 0 40 CCAB COCCCNC(=O)C[C@@H]1Nc2ccccc2NC1=O 4668200 OBHVVPLQUOVWGV-LBPRGKRZSA-N 277.324 0.962 0 40 CCAB Cc1ccccc1CNC(=O)CN(C)CC(=O)N(C)C 7592707 XDPUTUZDOQGJIC-UHFFFAOYSA-N 277.368 0.631 0 40 CCAB Cc1cccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)c1 7573158 XCXMDSMBRKWLMQ-ZDUSSCGKSA-N 287.319 0.438 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)n1cnc2ccccc2c1=O 9187580 WFQCRHFNRQVAGW-NSHDSACASA-N 287.319 0.816 0 40 CCAB O=C(CN1CCCC1=O)Nc1ccc2c(c1)OCO2 7912801 XNOSMZGKJSNRNV-UHFFFAOYSA-N 262.265 0.976 0 40 CCAB C[C@H]1C[C@H](N(C)CC2CCN(CCO)CC2)C(=O)O1 70011041 VWJXJJFCEJWEAR-AAEUAGOBSA-N 270.373 0.327 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(F)cc1 9423971 JBVOVVFASGLAJB-VHSXEESVSA-N 286.353 0.686 0 40 CCAB Cn1cc([C@@H]2CCCN2C[C@H](O)CN2CCOCC2)cn1 71799313 ZGAGGOGYXGQUKD-CABCVRRESA-N 294.399 0.250 0 40 CCAB CCc1n[nH]c([C@@H]2CN([C@@H]3CCOC3=O)CCO2)n1 83830079 TTWGZMHKVSUPBG-BDAKNGLRSA-N 266.301 0.056 0 40 CCAB O=C1CNC(=O)N1CCOc1ccc(F)c(F)c1 96997905 PQOFRAXKMUVWRO-UHFFFAOYSA-N 256.208 0.895 0 40 CCAB CCCCCNC(=O)NCCCc1n[nH]c(=O)[nH]1 72312657 MZBAPFVUTUIIAD-UHFFFAOYSA-N 255.322 0.520 0 40 CCAB CC1(C)CN(C(=O)CN2CCCCC2=O)CCO1 97285204 OJBGDDZPYUTKDJ-UHFFFAOYSA-N 254.330 0.636 0 40 CCAB CC(C)(C)N1C[C@H](Nc2ccc3nnnn3n2)CC1=O 95406117 WBZMAWSVIVDHER-MRVPVSSYSA-N 275.316 0.331 0 40 CCAB CC(=O)Nc1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)cc1 88373673 KVRSYRHLYQYGSL-GFCCVEGCSA-N 292.291 0.571 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CC[C@@H]1CCCO1 88374806 RFCPJUXNKNWYNJ-VHSXEESVSA-N 257.286 0.258 0 40 CCAB CNC(=O)CC(=O)OCC(=O)N(C)c1ccccc1 95946235 GGDPYHNKAWUEDI-UHFFFAOYSA-N 264.281 0.329 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@H]2CCCN(C(C)=O)C2)C1 95950687 FNDIAXRCVLDVRK-UONOGXRCSA-N 295.383 0.372 0 40 CCAB Cc1ccccc1Cc1nnn(Cc2nnnn2C2CC2)n1 89690463 HBRMOIIDTUWHKX-UHFFFAOYSA-N 296.338 0.942 0 40 CCAB CCOc1ccccc1OC[C@@H]1CNC(=O)CO1 77312147 SLTGTEZJMITYRS-JTQLQIEISA-N 251.282 0.979 0 40 CCAB in-vitro O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NC1CC1 36593074 MLABCZUDHNIUIL-GFCCVEGCSA-N 287.319 0.796 0 40 CCAB NC(CO)(CO)CCc1ccc(CCCC(=O)O)cc1 77292917 UMGQPTARMXDHRQ-UHFFFAOYSA-N 281.352 0.709 0 40 CCAB in-vitro Cc1nc(NC(=O)CNC(=O)c2cccs2)n(C)n1 186937158 YSKFGHPSPFLKBF-UHFFFAOYSA-N 279.325 0.554 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(c2ncns2)C1 131375468 DNEDCOVAHMGEAS-SSDOTTSWSA-N 262.360 0.056 0 40 CCAB O=C(N1CCOCC1)C1(n2cnnn2)CCCCC1 40283511 DGKDEDRQUVANLN-UHFFFAOYSA-N 265.317 0.191 0 40 CCAB CN(C)C(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 222543480 WAZAPSKKBUZANI-NSHDSACASA-N 270.354 0.707 0 40 CCAB CC(C)(Oc1ccc(F)cc1)C(=O)NOCC(N)=O 89462298 LXWVZBKUIGHOAM-UHFFFAOYSA-N 270.260 0.516 0 40 CCAB C[C@@H]1C(=O)NC[C@H]2CN(C(=O)N3CCCC3)C[C@H]21 96066502 KLDNPLWORLNHFC-DCAQKATOSA-N 251.330 0.516 0 40 CCAB NS(=O)(=O)N1CCN(Cc2coc3ccccc23)CC1 96489576 MGVGSMUJYKVDOO-UHFFFAOYSA-N 295.364 0.754 0 40 CCAB O=C([C@H]1COCCO1)N1CCC(NC2CCCC2)CC1 96413352 NVJGOAQWGUNCIE-CQSZACIVSA-N 282.384 0.925 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ncccn2)[C@H]1O 257270278 MTMXVMOWAKWKNH-IJLUTSLNSA-N 279.340 0.867 0 40 CCAB Cc1ccnc([C@@H]2CN(C(=O)c3ncccn3)CCO2)n1 257307044 SWZMTXOJEJXKTA-NSHDSACASA-N 285.307 0.789 0 40 CCAB CO[C@H]1CN(C(=O)c2cnc(C)nc2C)C[C@@H]1CC(N)=O 585278946 XBJMIFXUVYUHTA-JQWIXIFHSA-N 292.339 0.056 0 40 CCAB CCOC(=O)c1cn(CCNc2cc(CC)ncn2)cn1 585139863 VNXNRFRBOUTFRR-UHFFFAOYSA-N 289.339 1.524 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)CC[C@H]2CCCO2)[C@@H]1O 585286101 JGWFNTVQUOGNIT-BYNQJWBRSA-N 287.356 0.179 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1nonc1C 585278334 SCCSXKXVYZOUIB-CYBMUJFWSA-N 296.327 0.135 0 40 CCAB CCOCC(=O)N1CCC(N2CCCC2=O)CC1 85472989 RGGWXVLGPTULFJ-UHFFFAOYSA-N 254.330 0.636 0 40 CCAB O=C(c1ccncc1)N1CCC(N2C(=O)CNC2=O)CC1 585331728 SWXFRLNYDJWNQV-UHFFFAOYSA-N 288.307 0.238 0 40 CCAB CCS(=O)(=O)N(C)C1CN(c2ccc(C)nn2)C1 1888843796 TYZNCGFDSAASOC-UHFFFAOYSA-N 270.358 0.255 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2cccnc2)CC1 3100495 ZTXPOEBHKPLMAJ-UHFFFAOYSA-N 263.297 0.996 0 40 CCAB COC(CNS(=O)(=O)c1ccsc1C(=O)O)OC 15424091 ARDCNEVRUPZLNW-UHFFFAOYSA-N 295.338 0.344 0 40 CCAB CC(C)(C)C(=O)OCn1cc2c(=O)[nH]cnc2n1 16941010 WLATWLPHXIPYFO-UHFFFAOYSA-N 250.258 0.666 0 40 CCAB C/C=C\C(=O)OCCN1CCN(C(=O)/C=C\C)CC1 17300811 IQWHNNBAGUABQB-GLIMQPGKSA-N 266.341 0.826 0 40 CCAB OCCN[C@@H]1CCN(Cc2ccccc2F)C[C@H]1O 19349211 KAQGDEWMXYQCCM-ZIAGYGMSSA-N 268.332 0.343 0 40 CCAB O=C1CC[C@@H](C(=O)Nc2cnn(C[C@@H]3CCCCO3)c2)N1 390829033 WCKYZUZLGMBVCG-RYUDHWBXSA-N 292.339 0.669 0 40 CCAB CC[C@@H]1CN(C(=O)C2=NN(C)C(=O)CC2)CCO1 30853497 HQVPCWMERRIBCF-SECBINFHSA-N 253.302 0.232 0 40 CCAB CC(C)(C)[C@@H](CO)NS(=O)(=O)c1cccnc1 190127821 TUNMRAIFYXHJIR-SNVBAGLBSA-N 258.343 0.767 0 40 CCAB CN(C)C[C@]12COC[C@H]1CN(C(=O)C1(F)CCC1)C2 1565541790 ZXNXJHNYMRXXNC-YPMHNXCESA-N 270.348 0.915 0 40 CCAB CCN1C[C@@H]2CN(C(=O)CCc3cncnc3)C[C@@H]2C1=O 1565549806 DQLMTBQPEXELOO-OLZOCXBDSA-N 288.351 0.346 0 40 CCAB CN(C)CC(=O)N[C@H]1CCN(Cc2ccccc2)C1 40465744 UHDJHYHUNUQZRR-AWEZNQCLSA-N 261.369 0.939 0 40 CCAB CN(C(=O)COCC(F)(F)F)[C@H]1CCS(=O)(=O)C1 40529998 ZTHWTXAWRQOLKE-ZETCQYMHSA-N 289.275 0.211 0 40 CCAB COCCS(=O)(=O)N1CCO[C@@H]2CCCC[C@@H]21 41109948 YJFLISUQAYZACJ-WDEREUQCSA-N 263.359 0.606 0 40 CCAB CNC(=O)c1ccc(CN(C)[C@@H]2CCOC2=O)cc1 29930886 DIJLACTVCMLDDB-GFCCVEGCSA-N 262.309 0.794 0 40 CCAB O=C(NCC(=O)N1CCC2(CC1)OCCO2)c1ccoc1 32914464 FXTJSWUCIGHFDK-UHFFFAOYSA-N 294.307 0.375 0 40 CCAB COc1cc2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2cc1OC 4824009 NMELIIRNNKJYFR-SWHYSGLUSA-N 294.307 0.694 0 40 CCAB CC(C)N1C[C@@H](C(=O)N[C@H]2CCc3nccn3C2)CC1=O 97197927 OTNFCWZRNTWLRH-RYUDHWBXSA-N 290.367 0.571 0 40 CCAB CN1C[C@H](C(=O)NC[C@H](c2ccco2)N(C)C)CC1=O 47426846 NWFHCFSIDBBAMN-GHMZBOCLSA-N 279.340 0.477 0 40 CCAB C[C@H](NC(=O)[C@H](C)N(C)CC(N)=O)c1ccccc1 47629079 YLPUYWGXKFRJAB-QWRGUYRKSA-N 263.341 0.669 0 40 CCAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)C 24765197 VDHHEFPDANZMCI-UHFFFAOYSA-N 272.326 0.904 0 40 CCAB Cc1cc(NC(=O)NCCN2C[C@H](C)O[C@@H](C)C2)n(C)n1 43434063 XXOAFAKMTVYDRJ-RYUDHWBXSA-N 295.387 0.959 0 40 CCAB COc1cccc(C=O)c1OCC(=O)N1CCOCC1 35412840 WJEMHCWULBPCFV-UHFFFAOYSA-N 279.292 0.745 0 40 CCAB O=C1NC(=O)C2(CCN(c3cnc4ccccc4n3)CC2)N1 345091411 LZXNDZOMTDSPON-UHFFFAOYSA-N 297.318 0.808 0 40 CCAB CN1C(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1=O 104218372 ZECOXEFEVWPVJI-PWSUYJOCSA-N 286.287 0.177 0 40 CCAB C[C@H](OC[C@@H]1CCCO1)C(=O)N(C)[C@H](C)C[S@@](C)=O 108392179 ZJJJHWGVPVFZBH-FAQIYOQMSA-N 291.413 0.796 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@H]1CCCNC1 44502718 KUFZHLUTCSAWTL-NSHDSACASA-N 286.401 0.315 0 40 CCAB CC1CCC(NC(=O)[C@H](C)N2CCN(CCO)CC2)CC1 42287376 OORAVTGFKNAXFH-SLTAFYQDSA-N 297.443 0.680 0 40 CCAB CN1CCCNC(=O)c2cccc(n2)C(=O)NCCC1 68604493 BDPUYCZTUBJNLH-UHFFFAOYSA-N 276.340 0.267 0 40 CCAB CC(C)NC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 6679613 DQZLJCRXKQAKFJ-UHFFFAOYSA-N 281.337 0.286 0 40 CCAB O=C(NCC(=O)N1CCCC[C@H]1C(=O)O)c1ccccc1 19514950 MQLQPABSSCYWIP-LBPRGKRZSA-N 290.319 0.882 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)Nc2cccc(C)c2)CCO1 96005567 QXLFRGYHAGORSH-LBPRGKRZSA-N 277.324 0.974 0 40 CCAB COC(=O)c1ccccc1Cn1ncc2cnn(C)c(=O)c21 96009624 URCJWDMQWNKJPM-UHFFFAOYSA-N 298.302 0.965 0 40 CCAB CCOC(=O)CCNC1=NS(=O)(=O)c2ccccc21 16664337 VZGRRWSJDXBEAY-UHFFFAOYSA-N 282.321 0.678 0 40 CCAB CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)NOC 97299733 BZJIVRXNHMZFCV-WHXYTISESA-N 258.343 0.922 0 40 CCAB NC(=O)CSCC(=O)NCCc1cccc(F)c1F 72281246 SGCKKBVWRHDGMK-UHFFFAOYSA-N 288.319 0.842 0 40 CCAB CCCCNC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O 95452829 IWUZETAUEUKLJY-UHFFFAOYSA-N 282.344 0.512 0 40 CCAB Cn1cc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cn1 89755207 VNABALGDGCCKKK-QWHCGFSZSA-N 278.356 0.091 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12 409276297 PIUYAKKWZBNDBA-FJJYHAOUSA-N 270.288 0.910 0 40 CCAB NC[C@@H]1Cc2cccc(-c3cncc(C(N)=O)n3)c2O1 67804729 RWBDMWVBBIQJIN-VIFPVBQESA-N 270.292 0.505 0 40 CCAB Cc1cc(N2CCN(c3ncccn3)CC2)nc(N)n1 43532188 DLZHZTWDENGURS-UHFFFAOYSA-N 271.328 0.484 0 40 CCAB COc1ccc(NC(=O)c2cnccn2)cc1-n1cnnn1 35311230 MUFCHGSMNCSKIF-UHFFFAOYSA-N 297.278 0.713 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2ccc(C(=O)N(C)C)nn2)C1 72381104 YTKJGSCNYAABFT-LBPRGKRZSA-N 290.367 0.979 0 40 CCAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)nc1C 72224768 BHCJHEONYBOKOY-UHFFFAOYSA-N 277.324 0.845 0 40 CCAB Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NC3CC3)n2)o1 72398326 RFMMSDOSXWTNOU-UHFFFAOYSA-N 288.307 0.673 0 40 CCAB CN(C)C(=O)[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 72368508 FUKWEMFGQUQEEL-JTQLQIEISA-N 264.329 0.361 0 40 CCAB Nc1nccnc1C(=O)N[C@H]1COc2ccccc2C1 45847439 VUMDPSNXPYSBBP-SNVBAGLBSA-N 270.292 0.792 0 40 CCAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)O)C2=O)cc1 96113678 HXFUGYUMULRUNX-NSHDSACASA-N 292.291 0.633 0 40 CCAB biogenic NC1CCN(C2=NCC(=O)N2c2ccccc2)CC1 96517166 NXVXYPLMDSMJRN-UHFFFAOYSA-N 258.325 0.812 0 40 CCAB CNCC(=O)N1CCC[C@@H]1c1cc(NC)nc(C)n1 257337035 YRCJJWPTTNLCKA-LLVKDONJSA-N 263.345 0.710 0 40 CCAB Nc1cccc([C@@H]2CN(C(=O)c3ccncn3)CCO2)n1 257283986 PATXTLZWHQXHGD-LBPRGKRZSA-N 285.307 0.668 0 40 CCAB CN1C(=O)CO[C@H]2CN(Cc3ccccc3C(=O)O)C[C@@H]21 257201072 AGCQZQDVVACDBH-STQMWFEESA-N 290.319 0.426 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@H]1c1ccncn1 257237435 HGLOIPPKCCVETA-JTQLQIEISA-N 256.331 0.420 0 40 CCAB CCn1cc(C(=O)N2C[C@H](OC)[C@]3(CCCO3)C2)cn1 257243467 IHBZLMRAXVAMCI-JSGCOSHPSA-N 279.340 0.923 0 40 CCAB CCCCNC(=O)[C@H](C)N1CCC[C@@](O)(CN(C)C)C1 585141948 JPANHIVDIYRGPO-DZGCQCFKSA-N 285.432 0.680 0 40 CCAB COCc1nsc(N(C)C[C@@H]2COCCO2)n1 664336500 CMPPUIVUZJJTMW-MRVPVSSYSA-N 259.331 0.536 0 40 CCAB CN1C(=O)c2cccc(NC(=O)c3ccnn3C)c2C1=O 13655870 OYGOBJXPXATFSL-UHFFFAOYSA-N 284.275 0.898 0 40 CCAB CCCn1nccc1CNCCN1CCOCC1 159969592 OVUGKOGSQOTBTL-UHFFFAOYSA-N 252.362 0.715 0 40 CCAB CC(C)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 9449835 NDLVWXMZHCABPY-UHFFFAOYSA-N 282.365 0.931 0 40 CCAB CN1CCN(C(=O)c2ccc3c(c2)ncn3C)CC1 74705426 UFUVZSUXIQFILD-UHFFFAOYSA-N 258.325 0.961 0 40 CCAB O=C(NCC(F)(F)F)C1(n2cccn2)CCNCC1 261904696 IBVWOUZFXFLQJJ-UHFFFAOYSA-N 276.262 0.640 0 40 CCAB COc1cc(C(=O)N2CCC[C@@]3(CCN(C)C3=O)C2)on1 1565546728 JEKMZPIDAKXFAV-CQSZACIVSA-N 293.323 0.768 0 40 CCAB CC(=O)N1CC[C@H]2[C@@H](CC1)OCCN2CCN(C)C 2055746152 ROEJBZQFORDZEB-UONOGXRCSA-N 269.389 0.260 0 40 CCAB CC(C)(C)NC(=O)CCC(=O)N1CCN(CCF)CC1 407947292 YEYBDLDJUHAEHG-UHFFFAOYSA-N 287.379 0.795 0 40 CCAB CCOC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C(C)C)C(=O)[C@H]13)O2 544098 AEDVTSVCGQKNTJ-NJBDSQKTSA-N 265.309 0.740 0 40 CCAB N=C(N)NC1=NC(=O)[C@H](CC(=O)Nc2ccccc2)S1 20101088 AAMSWYKLUNLTGF-QMMMGPOBSA-N 291.336 0.496 0 40 CCAB O=C(NCCN1CCc2ccccc2C1)c1ccc(O)nn1 31337257 NAUAFBWPPPEMPH-UHFFFAOYSA-N 298.346 0.970 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)on1 40468622 YIPNUJKDGLKQQJ-ZDUSSCGKSA-N 279.340 0.806 0 40 CCAB CC[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 40520552 HPMIVTSEILSSIY-LLVKDONJSA-N 262.375 0.685 0 40 CCAB C[C@H]1CN([C@@H](C)CNC(=O)c2nccnc2N)C[C@@H](C)O1 40512361 OKNRNSJGURZOEF-GARJFASQSA-N 293.371 0.286 0 40 CCAB CCN(CC)C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101419648 PSOBHKDMEWJCBK-XRRVDJEJSA-N 276.336 0.662 0 40 CCAB CN1CCCN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)CC1 32674244 ONGIJYJEKBITBT-CYBMUJFWSA-N 293.411 0.942 0 40 CCAB Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](C)O)c1 3072928 RVPMKPBORXXRGX-SNVBAGLBSA-N 250.298 0.739 0 40 CCAB CC(=O)Nc1cccc(C(=O)O[C@@H](C)C(N)=O)c1 7706876 PCDGLTWLFFBXHM-ZETCQYMHSA-N 250.254 0.676 0 40 CCAB CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 533997 ORVQBLXSMNLUKL-ZDUSSCGKSA-N 291.351 0.639 0 40 CCAB O=C1C[C@@H](N2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H]2CO[C@@H]1O2 100295629 WPWKPJTVPOJIJC-NPMPAJEYSA-N 277.276 0.021 0 40 CCAB CCN(C(=O)c1ccc2c(c1)OCO2)[C@@H]1CC(=O)NC1=O 103390409 IBYNOYSWWTWNGP-SECBINFHSA-N 290.275 0.293 0 40 CCAB C[C@H](O)CNC(=O)C(=O)Nc1ccc(F)cc1F 9915490 RNIHUGNUMOIFSU-LURJTMIESA-N 258.224 0.400 0 40 CCAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccnc1 101408210 CXQWOOSXZQXURS-NUZBWSBOSA-N 297.314 0.827 0 40 CCAB COc1ccc([C@H](CCO)NC(N)=S)cc1OC 1402242 BCZNHSXBLDHCJN-VIFPVBQESA-N 270.354 0.961 0 40 CCAB CCN1C[C@H](C)[C@@H](NS(=O)(=O)[C@H](C)COC)C1 107059071 AHFCFONYKFUBAL-AXFHLTTASA-N 264.391 0.281 0 40 CCAB COCCn1cc(NC(=O)N2CCOCC2)cn1 47876030 UXXBVMQVDZUSQW-UHFFFAOYSA-N 254.290 0.394 0 40 CCAB C[C@@H](O)Cn1c(SCC(N)=O)nc2ccccc21 57326691 GRCRPTHJOUCRAV-MRVPVSSYSA-N 265.338 0.995 0 40 CCAB COCCN1[C@H]2COC[C@H]1CN(Cc1nccs1)C2 105534783 PACPOWZKZNEIEE-VXGBXAGGSA-N 283.397 0.675 0 40 CCAB COC(=O)CC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 20446754 GQAZDFWLXJDAIJ-JTQLQIEISA-N 276.292 0.562 0 40 CCAB Cc1ccoc1C(=O)NC[C@H]1CCS(=O)(=O)C1 44722280 BXHSRTAIDYMKDT-SECBINFHSA-N 257.311 0.753 0 40 CCAB CNS(=O)(=O)Cc1ccccc1CNC(=O)NC(C)C 44892403 PAORQVQEYOBELP-UHFFFAOYSA-N 299.396 0.943 0 40 CCAB NC(=O)CN1CCC(NC(=O)Nc2nccs2)CC1 48234648 JTZYFVAJWRRJLX-UHFFFAOYSA-N 283.357 0.214 0 40 CCAB CCOC(=O)NCCC(=O)NO[C@H]1CCCCO1 58420303 CVCDAAKMSGZLAL-JTQLQIEISA-N 260.290 0.697 0 40 CCAB CCn1nc(C(C)C)cc1C(=O)N(C)CC(=O)NC 36396297 DXGLKJNVBZUJBD-UHFFFAOYSA-N 266.345 0.844 0 40 CCAB CNC(=O)CN1CCC(NC(=O)Nc2ccncc2)CC1 48302029 FDKIHIMDOQTQRB-UHFFFAOYSA-N 291.355 0.414 0 40 CCAB CC(C)[C@H](C)NC(=O)CSc1nc(N)cc(N)n1 3605670 NCUGMSAFJYTQAU-ZETCQYMHSA-N 269.374 0.894 0 40 CCAB CCn1cc(NC(=O)[C@@H]2CCN(C)C(=O)C2)ccc1=O 48737863 UMHHDCXQHUASOF-SNVBAGLBSA-N 277.324 0.675 0 40 CCAB O=C(NCc1ccncc1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 4056458 SADJDRDGZDWLOM-KXNHARMFSA-N 276.292 0.576 0 40 CCAB CCOC(=O)C[C@H](C(=O)OCC)[C@@H](O)C(=O)OCC 14558593 BFSUGKVPVMLOQN-WCBMZHEXSA-N 276.285 0.043 0 40 CCAB Cn1c(=O)n(CC(=O)O)c(=O)c2c3c(sc21)CCCC3 6756449 FHGQZTTUOSWAIA-UHFFFAOYSA-N 294.332 0.725 0 40 CCAB Cc1ccnc2nc(C(=O)OCC(=O)OC(C)(C)C)nn12 16207965 YXPCYWGPJHTIKB-UHFFFAOYSA-N 292.295 0.931 0 40 CCAB Cc1cnc(NC(=O)CN2CSCC2=O)s1 9452066 IOSHQRSUDWEOBR-UHFFFAOYSA-N 257.340 0.923 0 40 CCAB Cc1noc(COCC(=O)N[C@H]2CCc3nccn3C2)n1 72284657 XADDGIIDZQLHMN-JTQLQIEISA-N 291.311 0.222 0 40 CCAB COC(=O)CNC(=O)c1cn(C)c(=O)c2ccccc12 85879331 DNQFGCIZURVEDT-UHFFFAOYSA-N 274.276 0.441 0 40 CCAB biogenic CC[C@H](C(N)=O)N1CCN(C(=O)c2ccncc2)CC1 89941843 YNGGJNIPDPYKCO-GFCCVEGCSA-N 276.340 0.103 0 40 CCAB O=[S@@](CCN[C@@H]1CCc2ncnn2C1)c1ccccc1 75603450 RDJWOAWKRZVPNX-MPBGBICISA-N 290.392 0.990 0 40 CCAB C[C@H](NC[C@H](O)CN1CCOCC1)[C@H](C)n1cccn1 75606795 OSTHRZGDJWBYHV-IHRRRGAJSA-N 282.388 0.115 0 40 CCAB CCOC[C@H]1CCN(C)C2(C1)CN(C(=O)c1cc[nH]n1)C2 306135283 OMLXCSIRGWUFOR-LBPRGKRZSA-N 292.383 0.983 0 40 CCAB O=C(NS(=O)(=O)c1cnccn1)[C@@H]1C[C@H]1C1CC1 152420999 HBRGCJDNXUQLRH-DTWKUNHWSA-N 267.310 0.328 0 40 CCAB CC[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccnn2C)C1 124137490 LCQAKVIYCWUEAC-NSHDSACASA-N 287.341 0.296 0 40 CCAB NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(C2CC2)C1 61112917 OCNNMGDEZZFSPI-VIFPVBQESA-N 287.319 0.735 0 40 CCAB CCCC(=O)NCCCN[C@@H]1CCS(=O)(=O)C1 217348528 POXUJJSFIKFOKQ-SNVBAGLBSA-N 262.375 0.070 0 40 CCAB CCOC(=O)[C@H](c1ccccc1)N1CC(C(=O)NC)C1 285056001 OJCZAFBGZVEJLX-ZDUSSCGKSA-N 276.336 0.969 0 40 CCAB CC(=O)NS(=O)(=O)N1CCc2ccc(C)cc21 133214418 OQGPIYXSPFMALF-UHFFFAOYSA-N 254.311 0.738 0 40 CCAB C[C@@H](C(=O)Nc1ccc(CC(=O)O)cc1)S(C)(=O)=O 134434545 LZFAEQROQSDGNM-QMMMGPOBSA-N 285.321 0.685 0 40 CCAB Cn1nc(C(=O)NCCO)cc1NC(=O)c1ccccc1 40769317 DYYOJOVKPHAADV-UHFFFAOYSA-N 288.307 0.395 0 40 CCAB CCc1nnc(NC(=O)N[C@@H]2CCc3ncnn3C2)s1 131169540 OMKDQAKXEKQHIT-SSDOTTSWSA-N 293.356 0.829 0 40 CCAB COC(=O)CC(=O)C1CN(C(=O)OC(C)(C)C)C1 85345261 HVDVGWXQMAVGON-UHFFFAOYSA-N 257.286 0.986 0 40 CCAB c1ccc(NC[C@H]2CCN(c3ccc4nnnn4n3)C2)nc1 97200878 GWOWOLZXYGTGHM-LLVKDONJSA-N 296.338 0.853 0 40 CCAB CNC(=O)C1=NO[C@@]2(CCN(c3ncc(C)cn3)C2)C1 96225430 VKQTXXCMQVWCLO-ZDUSSCGKSA-N 275.312 0.256 0 40 CCAB COc1ccc(CNC[C@@H]2Cn3nncc3CO2)cc1 96060998 CEHIYFWGILAOFU-CQSZACIVSA-N 274.324 0.975 0 40 CCAB COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@H]2C(=O)O)cc1 242649107 RURCMSYKQOWKGP-VWYCJHECSA-N 270.306 0.906 0 40 CCAB Cn1ccnc1C(=O)N1CC[C@@](O)(CN2CCCC2)C1 257233970 GRNUCASUZSVONU-CQSZACIVSA-N 278.356 0.093 0 40 CCAB CCS(=O)(=O)N1CC(c2ccnc(N(C)C)n2)C1 257279502 OGXYBGPKHUOAEZ-UHFFFAOYSA-N 270.358 0.292 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c(O)c1 257296846 REPFNLBKPWTGSG-CKYFFXLPSA-N 267.281 0.015 0 40 CCAB COCCN1C(=O)CO[C@H]2CN(Cc3ccsc3)C[C@@H]21 257227395 FPBUAPJYPIZUOP-STQMWFEESA-N 296.392 0.806 0 40 CCAB CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)c3conc3C)C[C@H]2O1 585109552 WOLQGZWNPIJURI-JBLDHEPKSA-N 293.323 0.349 0 40 CCAB CC(C)CS(=O)(=O)C1CN(C(=O)c2cccnc2)C1 96121946 MCBPYIQYXNAQTD-UHFFFAOYSA-N 282.365 0.977 0 40 CCAB CCCN(CC1CC1)S(=O)(=O)N1CCC[C@H](O)C1 95432863 OJYYEROBRJRWLZ-LBPRGKRZSA-N 276.402 0.810 0 40 CCAB Cc1cccc(NC(=O)C(=O)NC[C@]2(O)CCOC2)c1C 179649372 UZBAQONGQDEFQT-OAHLLOKOSA-N 292.335 0.510 0 40 CCAB CSCCNC(=O)c1nc2ccccc2c(=O)n1N 2380475 OLKUQBDDZIRVGR-UHFFFAOYSA-N 278.337 0.203 0 40 CCAB COc1cc(=O)n2c(c1C(=O)N1CCOCC1)CCC2 245015163 LOPRBIMAYDPHAP-UHFFFAOYSA-N 278.308 0.276 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(O)c1 12139629 YFZQFRADKUKLJL-VHSXEESVSA-N 284.362 0.252 0 40 CCAB COc1cnc(C(F)(F)F)nc1N1CCNCC1 16698765 PCNXIHPTXWRZJW-UHFFFAOYSA-N 262.235 0.914 0 40 CCAB COc1nccnc1O[C@H]1CCN(S(=O)(=O)C2CC2)C1 225390819 GHYXQCOGNNDVGB-VIFPVBQESA-N 299.352 0.431 0 40 CCAB COC(=O)CNC(=O)[C@H]1Cc2cc(Cl)ccc2O1 35165159 DFLUUXRVZBNRCL-SNVBAGLBSA-N 269.684 0.933 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)c3cscn3)C[C@@H]21 2037984738 MDWPSHSPJNQYLL-ONGXEEELSA-N 295.364 0.462 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)c1csnn1)CC2 1614939646 XJHGIHATQCBRHK-MRVPVSSYSA-N 296.352 0.048 0 40 CCAB Cc1cc(SCC(=O)Nc2nnc(C)s2)nc(=O)[nH]1 4314698 ZYNKTHHNDSNTTO-UHFFFAOYSA-N 297.365 0.969 0 40 CCAB C[C@@H](C(=O)NC[C@H]1CCCO1)n1nc2c(cc1=O)CCC2 585150195 GHHLVILERACDBS-CMPLNLGQSA-N 291.351 0.588 0 40 CCAB CCc1noc(CN2CCCN(C(C)=O)CC2)n1 40489652 RSPLPBZZRRQUMG-UHFFFAOYSA-N 252.318 0.686 0 40 CCAB COC[C@@H](C)NC(=O)c1cnn(C)c1-n1cccc1 30880957 VOSKEDCHJKCDTK-SNVBAGLBSA-N 262.313 0.976 0 40 CCAB C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1 32633540 NRXHKOAIQWHHFF-NSHDSACASA-N 287.319 0.424 0 40 CCAB COc1cccc(CC(=O)N2CCO[C@@H](CN)C2)c1 41161826 JPDBOMUFXUGJTD-ZDUSSCGKSA-N 264.325 0.424 0 40 CCAB CC(C)OCC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69921793 WYUIMPVVJBQWBX-ZDUSSCGKSA-N 286.416 0.963 0 40 CCAB CCN1CCN(C(=O)[C@H](C)NCCn2cccn2)CC1 69928732 RVPULYUTRQRQGN-ZDUSSCGKSA-N 279.388 0.025 0 40 CCAB CC(=O)OC[C@@H]1CN2C[C@@]1(c1ccccc1)C(=O)NC2=O 1563812 MDPLXPKSWGWVRB-WFASDCNBSA-N 288.303 0.669 0 40 CCAB Cn1nccc1C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 78788865 AWMCJHYZFFAAQY-DGCLKSJQSA-N 278.356 0.091 0 40 CCAB CCn1ncc(Cl)c1C(=O)Nc1cnn(C)c1C(N)=O 2780560 ZUZSPHIYOUMIDP-UHFFFAOYSA-N 296.718 0.641 0 40 CCAB OCCN(CCO)C[C@H](O)COc1ccc2c(c1)CCC2 6495573 VQZCDURKFYTFDI-HNNXBMFYSA-N 295.379 0.202 0 40 CCAB CNC(=O)NC(=O)CSc1nc(C)c(C)c(C)n1 7252959 FGLGHERSZRNVOD-UHFFFAOYSA-N 268.342 0.950 0 40 CCAB CCCNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1 7776234 HHPHGYIFOBBMIQ-SSDOTTSWSA-N 270.358 0.913 0 40 CCAB Cc1c2nc(SCC(=O)N(C)C)nc(O)c2nn1C 57355756 XRKSNTACYRNUJX-UHFFFAOYSA-N 281.341 0.558 0 40 CCAB CN(CC(=O)NCCCO)C(=O)c1ccccc1 35200926 RRNJEJXJSPAHTL-UHFFFAOYSA-N 250.298 0.257 0 40 CCAB CCNC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382461 YYBDPVJQJSZZDZ-UHFZAUJKSA-N 276.336 0.708 0 40 CCAB CC(=O)N1CC(=O)N(CC(=O)Nc2nccs2)C1=S 3242005 CVINVTSWJFDTKC-UHFFFAOYSA-N 298.349 0.057 0 40 CCAB NC(=O)CCn1nc(-c2ccc(F)cc2)ccc1=O 58180050 SRQSGZOCPNMRFE-UHFFFAOYSA-N 261.256 0.925 0 40 CCAB CNC(=O)CCNC(=O)CSCC(=O)c1ccccc1 58379575 DJTFTCPUOYHWRD-UHFFFAOYSA-N 294.376 0.855 0 40 CCAB Cc1ccccc1OCCN(C)C(=O)[C@@H]1C[C@@H](O)CN1 37802517 JQWHYTVYLKGOFU-OLZOCXBDSA-N 278.352 0.555 0 40 CCAB Cc1ccc(CNC(=O)CCNS(C)(=O)=O)s1 58344402 NXKSRWYSYGGVJZ-UHFFFAOYSA-N 276.383 0.612 0 40 CCAB CCCNC(=O)CNS(=O)(=O)N1CCCC[C@@H]1C 27957269 ZDKUKNFTQONAOJ-JTQLQIEISA-N 277.390 0.221 0 40 CCAB COc1ccc(N[C@@H](C)C(=O)NC(=O)NC2CC2)cn1 29456683 GRGZWKMEBOBUNY-QMMMGPOBSA-N 278.312 0.879 0 40 CCAB Cc1cc(C)c(S(=O)(=O)N2CCNC(=O)C2)c(C)c1 5120208 OSGFYMSBDVCQNJ-UHFFFAOYSA-N 282.365 0.732 0 40 CCAB CC(C)(C)OC(=O)NCCc1nnc(S(C)(=O)=O)o1 5253621 HNUMIZFQQPLIDK-UHFFFAOYSA-N 291.329 0.540 0 40 CCAB O=C(O)c1c[nH]c(=O)n(-c2cccc(F)c2)c1=O 61957808 CYENZUTWHDQEDD-UHFFFAOYSA-N 250.185 0.363 0 40 CCAB C[C@@H]1CCCN(Cc2nc(N)nc(N(C)C)n2)C1 14136069 MYGJEVCUQDHSOU-SECBINFHSA-N 250.350 0.752 0 40 CCAB COCCNC(=O)[C@H]1CC(c2ccccc2O)=NO1 4505211 VEQGDAFETOAODN-GFCCVEGCSA-N 264.281 0.648 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)N2C[C@H](O)[C@H](O)C2)c1 93091921 YCUGQHUJVZTRLN-PHIMTYICSA-N 271.338 0.030 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2 19483558 UIOOTHCMLZKHPR-CHWSQXEVSA-N 275.304 0.835 0 40 CCAB COc1cccc(CNC(=O)COCC(=O)O)c1 4704314 PNQPPZXWDARKOV-UHFFFAOYSA-N 253.254 0.413 0 40 CCAB COc1ncccc1C(=O)N[C@H]1CCCC[C@H]1C(N)=O 177776149 AOAXCELRLBKJAM-KOLCDFICSA-N 277.324 0.864 0 40 CCAB COCCn1ccc(NC(=O)CCNc2ncccn2)n1 69418826 XPTJBEUZWLVQGY-UHFFFAOYSA-N 290.327 0.760 0 40 CCAB CC(C)c1nsc(NC[C@@H](O)CN2CCOCC2)n1 96482679 CHKKOMMICYGLFL-SNVBAGLBSA-N 286.401 0.767 0 40 CCAB CC(C)N1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21 306130666 JMMRPJZSDPJATR-STQMWFEESA-N 292.383 0.744 0 40 CCAB Cc1ccsc1C(=O)N1CCOC[C@H]1C(=O)O 88375364 HTPXVYZNZJYHSC-QMMMGPOBSA-N 255.295 0.982 0 40 CCAB CC(C)[C@@H](NC(=O)[C@H]1CC(=O)N(C)C1)c1nccn1C 95950162 VYTLKGYXHQKSBW-CMPLNLGQSA-N 278.356 0.712 0 40 CCAB C[C@@H]1C[C@@H](OC(=O)CN(C)c2ccc(Cl)nn2)C(=O)O1 95954551 HOVVFQMKITWXBX-HTQZYQBOSA-N 299.714 0.813 0 40 CCAB COc1ccccc1C1(CNC(=O)[C@@H]2CNC(=O)N2)CC1 89473514 CEBANMQFNVCNQT-NSHDSACASA-N 289.335 0.524 0 40 CCAB CO[C@@H](CNc1ccc2nnnn2n1)C(C)(C)C 75063077 WCEJGGNINGKDGF-QMMMGPOBSA-N 250.306 0.992 0 40 CCAB C[C@H](NC(=O)N1CCC(CC(N)=O)CC1)c1nncn1C 89913911 MCCXYIXHZYLQMO-VIFPVBQESA-N 294.359 0.173 0 40 CCAB CCOC(=O)[C@@]1(N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccccc1 218023463 WHKGZJFZYKLEBO-OBJOEFQTSA-N 297.376 0.848 0 40 CCAB O=C1C[C@@H](C(=O)Nc2ccccc2F)n2ncnc2N1 66087761 PDCVNRRSJJUVDA-VIFPVBQESA-N 275.243 0.939 0 40 CCAB CC1(C)CC(=O)[C@@H]2C(N3CCOCC3)=NN[C@@H]2C1 228920270 CKBIWIQGUBFYBD-MWLCHTKSSA-N 251.330 0.609 0 40 CCAB O=C(O)c1cccc(CS(=O)(=O)N2CC[C@@H](O)C2)c1 61710244 KZRPSZXCLKOGMY-LLVKDONJSA-N 285.321 0.281 0 40 CCAB Cc1cc(C(=O)N2C[C@H]3C[C@@H]2[C@H]3C(=O)NCC2CC2)no1 96252206 OYAPIPIVLCHPKP-RTXFEEFZSA-N 289.335 0.970 0 40 CCAB CS(=O)(=O)NC[C@@H]1OCCc2cn(CC3CC3)nc21 96044383 GRBKBDMPHLNVNB-NSHDSACASA-N 285.369 0.456 0 40 CCAB CN(C)Cc1n[nH]c2c1CCN(Cc1cnn(C)c1)C2 96255837 YGBWVBBMHJOZGQ-UHFFFAOYSA-N 274.372 0.763 0 40 CCAB NC(=O)N1CC[C@@]2(C[C@H]2C(=O)Nc2cccnc2)C1 96159196 WYEHCYSTUHTJKV-GXFFZTMASA-N 260.297 0.811 0 40 CCAB COCc1nc(C(=O)N=c2nc(C)[nH]n2C)cs1 330867453 SESBKJAWNWCYLF-UHFFFAOYSA-N 267.314 0.401 0 40 CCAB O=C(CN1CCC[C@@H](Cc2ccn[nH]2)C1)N1CCOCC1 257237598 HHEPOCDNLVIJJL-ZDUSSCGKSA-N 292.383 0.523 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CN)cc1 252515473 KHRKXHRBEPVVQH-WOPDTQHZSA-N 254.355 0.162 0 40 CCAB N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCCCC1 257210573 BVFKFYUFQNKYRL-KBXIAJHMSA-N 277.368 0.775 0 40 CCAB COCC(=O)N1CC2(CC[C@H](CN3CCCC3=O)CO2)C1 585093676 IOFBEMZHACGOGE-GFCCVEGCSA-N 296.367 0.263 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)/C=C/c2cnn(C)c2)[C@H]1O 585289469 HMYJENMTZYKUJS-MBWJUEOUSA-N 279.340 0.478 0 40 CCAB Cc1ccccc1OCCCN1CCO[C@@H](C(N)=O)C1 51102533 LTTZTYAHUMNNLS-CQSZACIVSA-N 278.352 0.950 0 40 CCAB Nc1ccnc2c(I)cnn12 953066061 CDDWYWKGNHQRNF-UHFFFAOYSA-N 260.038 0.916 0 40 CCAB C[C@@H]1CN([C@H](C)c2nc(N)nc(N(C)C)n2)CCO1 106034348 GHSRHQFLFNCMEQ-RKDXNWHRSA-N 266.349 0.302 0 40 CCAB COCCS(=O)(=O)N[C@@H]1CN(C(C)C)C[C@@H]1C 107354995 OIIJCDALQUOXND-WDEREUQCSA-N 264.391 0.281 0 40 CCAB CN(CC(F)F)[C@@H]1CCN(c2cnn(C)c2)C1=O 95442101 IVOODOLCNKDOCK-SECBINFHSA-N 258.272 0.722 0 40 CCAB CC[C@@H](C)[C@H](Nc1cnn(C)c(=O)c1Cl)C(N)=O 95975045 KUMMGIHZYGFHDR-MUWHJKNJSA-N 272.736 0.746 0 40 CCAB COC(CN1CCC(c2ccnn2CCO)CC1)OC 97095467 PUNNMKPXHGOCOR-UHFFFAOYSA-N 283.372 0.674 0 40 CCAB O=c1[nH]cnc2ccc(NC(=S)N3CCOCC3)cc12 5491295 CLXYPBNFZMUHIK-UHFFFAOYSA-N 290.348 0.952 0 40 CCAB COc1cccc(/C=C2/NC(=S)NC2=O)c1O 12590977 BXSAFOKCMAPIMY-FNORWQNLSA-N 250.279 0.746 0 40 CCAB CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)cc2)C1=O 8091596 MJVJGUURXLOHBO-UXBLZVDNSA-N 276.248 0.673 0 40 CCAB Cc1nnc2ccc(C(=O)N[C@H]3CCSC3=O)nn12 1888844416 USEYLCUKYCBTNF-QMMMGPOBSA-N 277.309 0.195 0 40 CCAB O=C(NC[C@@H]1CC[C@]2(CNCCOC2)O1)c1cccnc1 247508440 SGLRJNAUPFIAPZ-DZGCQCFKSA-N 291.351 0.349 0 40 CCAB O=C1[C@H]2C(c3ccc4c(c3)OCO4)=NO[C@H]2[C@@H]2CO[C@@H]1O2 100222416 MLNVNWPJCRTWRD-GIFSMMMISA-N 289.243 0.459 0 40 CCAB CNC(=O)C(=O)NCC1CCN(Cc2ccsc2)CC1 43940872 NBVZEQLCEWDIBX-UHFFFAOYSA-N 295.408 0.822 0 40 CCAB C[C@H](CO)NC(=O)Nc1cccc(N2CCNC2=O)c1 40540501 YRZVYDBSMXEEQM-SECBINFHSA-N 278.312 0.719 0 40 CCAB CCc1nc([C@@H]2CCCN2C(=O)CCn2ccnn2)no1 76044120 AOYXDPUGYLRXAP-JTQLQIEISA-N 290.327 0.977 0 40 CCAB CCONC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102880369 LYOPDCSAPMLLRI-BBBLOLIVSA-N 266.297 0.394 0 40 CCAB Cc1n[nH]c(C)c1NC(=O)c1c(C(=O)O)cnn1C 12397441 BXDUZJHKLIQLMV-UHFFFAOYSA-N 263.257 0.711 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)/C=C/c2ccco2)CC1 47456013 JURNAAKZLDDFRS-AATRIKPKSA-N 298.364 0.787 0 40 CCAB O=C1CCC[C@@H]2[C@@H]3C[C@@H](CN12)[C@@H]1C[C@H](O)CCN1C3 100196755 JVYKIBAJVKEZSQ-ITGHMWBKSA-N 264.369 0.843 0 40 CCAB in-vitro COc1ccc(C(=O)N2CCO[C@H](C(=O)O)C2)cn1 43701696 CFGXDSILURYGLO-VIFPVBQESA-N 266.253 0.016 0 40 CCAB COC(=O)[C@@H](CC(C)C)NC(=O)CCN1C(=O)CCC1=O 35162832 BIKAVGPAUYGFCG-SNVBAGLBSA-N 298.339 0.229 0 40 CCAB Cc1noc(C)c1CS(=O)(=O)c1nncn1C 44947060 BIVRZPRRORRVJN-UHFFFAOYSA-N 256.287 0.394 0 40 CCAB C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NC(N)=O 3520938 QXHPJTDEORWYIV-ZCFIWIBFSA-N 280.236 0.156 0 40 CCAB COCCN(CC(=O)O)C(=O)[C@H]1OCCc2ccccc21 49606833 SIGXTZMXPQUEGU-AWEZNQCLSA-N 293.319 0.860 0 40 CCAB C[C@@H](NC(=O)NCCCN1CCCC1=O)c1nncn1C 65590865 KETSNUGUTVSJFH-SNVBAGLBSA-N 294.359 0.188 0 40 CCAB Cc1cccc(OCCNC(=O)[C@H]2CCC(=O)N2)c1 65610840 GJKSFHYKNCEJPI-GFCCVEGCSA-N 262.309 0.769 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)N(C)C 8984896 MUHDEXBYQVKBLL-JTQLQIEISA-N 272.345 0.559 0 40 CCAB Cc1cccc(N2CCN(C(=O)CNC(N)=O)CC2)c1C 6589559 URQGYVACIIDRSC-UHFFFAOYSA-N 290.367 0.620 0 40 CCAB C[C@@H](Sc1nnnn1C(C)(C)C)C(=O)NC(N)=O 8250416 KBGYENVPOPZSPD-RXMQYKEDSA-N 272.334 0.104 0 40 CCAB C[C@H]1CN(CC(=O)Nc2cccnc2)CCN1C[C@@H](C)O 71864633 HUORSKQOEYUPBQ-QWHCGFSZSA-N 292.383 0.407 0 40 CCAB Cc1nc(C(=O)N[C@@H](CO)c2ccccc2)c(=O)[nH]c1C 97047534 SRFNXJJITZGBBF-LBPRGKRZSA-N 287.319 0.850 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CC[C@@H]1CCCCO1 88374935 PWYGWBICOFMDPZ-QWRGUYRKSA-N 271.313 0.648 0 40 CCAB CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(C)C1)c1nccn1C 95950161 VYTLKGYXHQKSBW-JQWIXIFHSA-N 278.356 0.712 0 40 CCAB Cc1nccc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)n1 95950855 TVBLLRPVHFGESU-KBPBESRZSA-N 290.367 0.456 0 40 CCAB CSC1=NCCN1C(=O)Cn1c(=O)[nH]c2ccccc21 75104662 RMTLZEFTJLILTD-UHFFFAOYSA-N 290.348 0.891 0 40 CCAB Cc1nnc(NC(=O)N[C@@]2(C)CCS(=O)(=O)C2)s1 178085443 USLQJVSEZFRBNJ-VIFPVBQESA-N 290.370 0.545 0 40 CCAB O=C(COCC[C@H]1CO[C@H]2CNC[C@@H]12)N1CCCC1 306124792 BZRVIRKMDQDWPA-AVGNSLFASA-N 268.357 0.250 0 40 CCAB CC(C)(C)OC(=O)NCC1CCN(C(=O)CN)CC1 79409005 IMXSDLQGDVQAAC-UHFFFAOYSA-N 271.361 0.708 0 40 CCAB COCC(=O)N1CCC[C@H](c2cc(CO)[nH]n2)C1 72357133 JJMGXLYRILRGRW-VIFPVBQESA-N 253.302 0.254 0 40 CCAB CCC(=O)N([C@@H]1CCS(=O)(=O)C1)C(C)(C)CO 217347021 JOBMHRGOQYCQJI-SECBINFHSA-N 263.359 0.183 0 40 CCAB NCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 36286493 ZSISGHCZRLYERC-UHFFFAOYSA-N 284.259 0.822 0 40 CCAB Cc1nc(=O)cc([C@H]2CCCCN2CC(N)=O)[nH]1 72361152 BHPOCIPPZQJMRD-SNVBAGLBSA-N 250.302 0.091 0 40 CCAB O=C(O)c1cn(C[C@@H](O)c2ccc3c(c2)OCO3)nn1 70459949 YIRFGWPBRTWPDC-SECBINFHSA-N 277.236 0.439 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(CO)C(=O)O 218380219 UQGNWCSPJPFFII-OUCADQQQSA-N 298.360 0.959 0 40 CCAB COc1ccc(Br)cc1S(=O)(=O)NN 35431089 HLIMZGRIEYXXCH-UHFFFAOYSA-N 281.131 0.610 0 40 CCAB Cc1ccnc([C@H]2CCCN(S(C)(=O)=O)C2)n1 72348493 GRVQWJNEJXJWKL-JTQLQIEISA-N 255.343 0.924 0 40 CCAB CCOc1ccccc1-n1c(=O)[nH]cc(C(=O)O)c1=O 78401846 HDQPPPIUKVQFNL-UHFFFAOYSA-N 276.248 0.623 0 40 CCAB O=C1NC(=O)[C@]2(CCN(c3ncnc4ccccc34)C2)N1 605697685 TZYLFWWWKXRCHS-CQSZACIVSA-N 283.291 0.418 0 40 CCAB CCNC(=O)[C@@H]1CC(c2cnc(N(C)C)nc2)=NO1 226080113 XNIWPDOYGBRXGK-JTQLQIEISA-N 263.301 0.172 0 40 CCAB O=C(N[C@@H]1C[C@@H](CO)[C@H](O)C1)c1ccc2c(c1)OCO2 85468724 UHZPLLVMYAHOSL-HBNTYKKESA-N 279.292 0.277 0 40 CCAB CCOc1ccc([C@H](N)c2n[nH]c(CO)n2)cc1OC 95534340 GANHGZVCSIJOAY-LBPRGKRZSA-N 278.312 0.752 0 40 CCAB N[C@H](Cc1cncn1C(=O)c1ccccc1)C(=O)O 96319129 JKNULIFVASCYFP-LLVKDONJSA-N 259.265 0.526 0 40 CCAB C[C@@H]1CCN[C@H](C)[C@H]1NCCN1C(=O)CCC1=O 333643740 ISTNSSADIDGHPC-BREBYQMCSA-N 253.346 0.112 0 40 CCAB CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1CCC1)C2 604381010 BBTUEFTXCDWVHE-CQSZACIVSA-N 279.384 0.156 0 40 CCAB biogenic,in-vitro O=C(c1cccnc1O)N1CC[C@H](c2ncon2)C1 253537685 IIOMPLLSFIJGDQ-QMMMGPOBSA-N 260.253 0.800 0 40 CCAB NC(=O)[C@H]1CN(C(=O)CCOCc2ccccc2)CCO1 50841650 ZXGSILJSQUZRMP-CYBMUJFWSA-N 292.335 0.306 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 575405472 SRIOIFQMWGQMGN-WQAKAFBOSA-N 288.351 0.701 0 40 CCAB C[C@]1(NCCNCc2ccccc2)CCS(=O)(=O)C1 575422848 WRYSNFJMWNGDCU-AWEZNQCLSA-N 282.409 0.943 0 40 CCAB C[C@H](Cn1cccn1)NCCN1C(=O)NC(C)(C)C1=O 69387289 RYDZRCOCTHSEHZ-SNVBAGLBSA-N 279.344 0.192 0 40 CCAB OC[C@H](O)CSc1nnc(NC[C@@H]2CCCO2)s1 65608671 KHQJODDSLSQAGF-YUMQZZPRSA-N 291.398 0.574 0 40 CCAB COC(=O)[C@H](C(C)C)N1CCN(Cc2ccon2)CC1 96012963 RMLFNAQVZHNTNH-ZDUSSCGKSA-N 281.356 0.990 0 40 CCAB CN(C)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 96006249 VPJYLXBTDVWZKI-UHFFFAOYSA-N 285.369 0.350 0 40 CCAB COC(=O)[C@H]1C[C@H](C(=O)O)CN1C(=O)OC(C)(C)C 140260811 HMHBAEDPNFIUEI-JGVFFNPUSA-N 273.285 0.870 0 40 CCAB CONC(=O)N1CCC[C@H](Cc2noc(C)n2)C1 167036035 GDMMOPPLPNLTHO-SECBINFHSA-N 254.290 0.904 0 40 CCAB O=C(OCC(=O)N1CCCC1=O)c1n[nH]c2ccccc12 5360545 ZICCESDIPSJTTM-UHFFFAOYSA-N 287.275 0.869 0 40 CCAB Cc1oncc1C(=O)NCC1(N2CCOCC2)CCC1 1776009007 FPSVNGJTUYVKKF-UHFFFAOYSA-N 279.340 0.968 0 40 CCAB COc1ncccc1CNC(=O)c1ccc(=O)[nH]n1 31318244 BIDKIBUGUAWDRJ-UHFFFAOYSA-N 260.253 0.104 0 40 CCAB Nc1cccc(CC(=O)NCCCN2CCOCC2)c1 52922373 VMCAWZSJMSXUAJ-UHFFFAOYSA-N 277.368 0.650 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)c2ccno2)cc1 10254021 BLYRQALEDNFFJX-UHFFFAOYSA-N 267.266 0.574 0 40 CCAB O=C(NCCn1ncccc1=O)c1n[nH]c2ccccc12 44227477 GJRMJVPHOFEDKO-UHFFFAOYSA-N 283.291 0.550 0 40 CCAB OCCN1CCN(c2nccc(C(F)(F)F)n2)CC1 20230722 AWGYMFGFNLYHOH-UHFFFAOYSA-N 276.262 0.610 0 40 CCAB CCOCCCNC(=S)N1CCN(CC)CC1 4216683 AIMZOKZEXAFWQQ-UHFFFAOYSA-N 259.419 0.925 0 40 CCAB O=C1NC(=O)C(Nc2ccc(Br)cc2)C(=O)N1 1690914 HFXOGLDFYRRGIA-UHFFFAOYSA-N 298.096 0.596 0 40 CCAB COc1ncccc1C(=O)NCCCN1CCC(O)CC1 78821217 CRZFNBWNHOHTIS-UHFFFAOYSA-N 293.367 0.667 0 40 CCAB Cc1nn(C)cc1CNC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 4078649 YACKRCOHVOEAOY-RHYQMDGZSA-N 293.323 0.223 0 40 CCAB OC1CCN(Cc2nnnn2CCc2ccccc2)CC1 4860104 YBWSKKPESOPBHQ-UHFFFAOYSA-N 287.367 0.873 0 40 CCAB C[C@@H](OC(=O)c1cnn(-c2ccccc2)n1)C(N)=O 23076062 BSSIMVYEYIDDLV-MRVPVSSYSA-N 260.253 0.298 0 40 CCAB C[C@H]1CCCN(CCNC(=O)[C@H](C)n2cncn2)C1 106077829 XPHIHSRGOBNVIZ-RYUDHWBXSA-N 265.361 0.687 0 40 CCAB CCO[C@H](CCNC(=O)CN(C)S(C)(=O)=O)C(C)C 72307167 WKXUJFLPGFYADU-LLVKDONJSA-N 294.417 0.445 0 40 CCAB CC(C)[C@@H](CNc1ccc2nnnn2n1)N1CCOCC1 26029254 DNBPKPCLZMHIDX-LLVKDONJSA-N 291.359 0.288 0 40 CCAB CN(Cc1cccs1)C(=O)[C@@H](N)CCS(C)(=O)=O 35717429 CFDNJBWRUQAFLV-JTQLQIEISA-N 290.410 0.469 0 40 CCAB in-vitro COCCN1C[C@@H](C(=O)Nc2cccnc2)CC1=O 45266282 YMKMPDSXHDUTSV-JTQLQIEISA-N 263.297 0.515 0 40 CCAB Cc1cc(NC(=O)CCN2CCC[C@H]2C(=O)N(C)C)no1 12732977 OXPZZPQXDDWRSF-NSHDSACASA-N 294.355 0.864 0 40 CCAB O=C(Cn1cnnn1)Nc1ccccc1C(=O)NC1CC1 12764291 ZUMFZINIRSUNPL-UHFFFAOYSA-N 286.295 0.204 0 40 CCAB O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCNC1=O 12823514 TUMJJVGGAPYOIA-UHFFFAOYSA-N 289.213 0.419 0 40 CCAB C[C@@H](NC(=O)CN(C)S(C)(=O)=O)c1ccncc1 46041950 PRCJNJGLNXRYHH-SECBINFHSA-N 271.342 0.150 0 40 CCAB CNC(=O)NC(=O)CN1CCO[C@H](c2ccc(F)cc2)C1 29538248 YDLVLBLXSBMJHA-LBPRGKRZSA-N 295.314 0.655 0 40 CCAB CCNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 3563614 IBTPFEMVJLOYFB-OAHLLOKOSA-N 287.319 0.516 0 40 CCAB O=C(c1n[nH]c(O)n1)N1CCc2sccc2C1 48732806 CGCGXKAOBQXGMJ-UHFFFAOYSA-N 250.283 0.770 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)Cn1ccnc1 65428462 BIISFJNQBDIRIJ-JQWIXIFHSA-N 264.329 0.399 0 40 CCAB CN(CC(=O)NCC(C)(C)C(N)=O)c1ccc(Cl)cn1 65518212 NPRFBESRRJABHU-UHFFFAOYSA-N 298.774 0.799 0 40 CCAB CCOC(=O)[C@H]1[C@H](OC)C(=O)N1Cc1ccccc1 218279003 GJBCJMXNQYZUNW-NEPJUHHUSA-N 263.293 0.976 0 40 CCAB CNC(=O)c1nnn(-c2ccc(OC)c(OC)c2)c1N 8992333 OPVFNIIEZYBMHD-UHFFFAOYSA-N 277.284 0.226 0 40 CCAB O=C(CS(=O)(=O)c1ccccc1)N1CCOCC1 4668827 GLXZEHPWBMHFJD-UHFFFAOYSA-N 269.322 0.319 0 40 CCAB CN(C)/C=C1\SC(=O)N(S(C)(=O)=O)C1=O 5878933 YLCHGONZUUDFGH-PLNGDYQASA-N 250.301 0.044 0 40 CCAB Cc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 90015140 FIRKPGPRAMCBHV-JTQLQIEISA-N 272.260 0.396 0 40 CCAB CNS(=O)(=O)CC(=O)N1CCC[C@H]1C1CCCC1 83600151 ZISBPMXZBNYQIB-NSHDSACASA-N 274.386 0.717 0 40 CCAB C[C@H](Oc1cccc(N)c1)C(=O)N1CCOCC1 20388461 KAMGXDMUOVITKV-JTQLQIEISA-N 250.298 0.895 0 40 CCAB CC(C)N(C)CC(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 84575473 AVXWZSVKESGODD-KBPBESRZSA-N 283.416 0.384 0 40 CCAB Cc1cc(C(=O)N2CCOC[C@H]2C(=O)O)c(C)o1 88376055 ZLLDBYSHBBMPAX-JTQLQIEISA-N 253.254 0.822 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(CN)CO 218381307 DDDIZISGMUMPRN-SDDRHHMPSA-N 289.784 0.788 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(c2ncccn2)CCO1 72355845 PMDCLAZTTXYCIX-GFCCVEGCSA-N 250.302 0.160 0 40 CCAB CN1CCc2nc(NC[C@@H]3CCCO3)[nH]c(=O)c2C1 72415036 GWOZBHPMXCUDQM-VIFPVBQESA-N 264.329 0.349 0 40 CCAB O=C(O)c1c[nH]c(=O)n(-c2cccc(Cl)c2)c1=O 78401816 OSKRCFXYEZNMLB-UHFFFAOYSA-N 266.640 0.877 0 40 CCAB CN1CCN(S(=O)(=O)Cc2cccc(N)c2)CC1 37052896 IFDAQUPEXDSJEB-UHFFFAOYSA-N 269.370 0.346 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)Cc2ccsc2)CCO1 72379674 FOGVHWORYPRTGP-ZDUSSCGKSA-N 282.365 0.654 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2cnco2)CC1 82313875 KVJYYPCYYCXIAB-UHFFFAOYSA-N 253.258 0.589 0 40 CCAB O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)C1CC1 80935505 ASMQSCGMRKOIOW-GFCCVEGCSA-N 281.333 0.990 0 40 CCAB CCS[C@@H]1CCCC[C@H]1NC(=O)Cn1cnnn1 96456073 SHCFELDPEWGUTR-NXEZZACHSA-N 269.374 0.854 0 40 CCAB CN(C)C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96054027 PHSFWPWFAAEPGN-PHIMTYICSA-N 261.329 0.526 0 40 CCAB Cc1cnc(C(=O)N2CC[C@]3(C[C@H]3C(=O)N(C)C)C2)cn1 96075897 FBCUMNPNXGOIRQ-NHYWBVRUSA-N 288.351 0.725 0 40 CCAB CCS(=O)(=O)N1CCO[C@H]2[C@@H]1CC[C@@H]2Cn1cccn1 96082634 IVDSREPZQQNFEC-FRRDWIJNSA-N 299.396 0.712 0 40 CCAB Cc1noc([C@]23COC[C@H]2CN(c2ncc(F)cn2)C3)n1 96205805 GJNKVCQFXBILII-NOZJJQNGSA-N 291.286 0.712 0 40 CCAB Cc1nc(NC2CC2)cc(C(=O)N2CCOCC2)n1 96182689 RTOLXDBYQJMIIO-UHFFFAOYSA-N 262.313 0.832 0 40 CCAB CN(C)Cc1cnc2n1CCN(C(=O)[C@H]1CCCO1)CC2 96196821 ZRXMJEBHFPECOL-CYBMUJFWSA-N 292.383 0.508 0 40 CCAB CCOc1cc([C@@H](N)c2n[nH]c(N)n2)ccc1OC 95534483 BBVIAECODSFRNZ-SNVBAGLBSA-N 263.301 0.842 0 40 CCAB COC(=O)c1ccccc1C(=O)N1CC(n2ccnn2)C1 253473546 WIUAXRPPKXVXJI-UHFFFAOYSA-N 286.291 0.762 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@@H]1c1cnccn1 257219267 DGFDGJKCLVCBMY-GFCCVEGCSA-N 298.368 0.191 0 40 CCAB CCOC(=O)[C@]1(N)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O 252516980 YOIZTBSOSVVTPG-WZRBSPASSA-N 283.349 0.458 0 40 CCAB CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CNCC2 257197500 BHPSOJABWXJVEJ-LBPRGKRZSA-N 275.356 0.847 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)O[C@H]1C=NN[C@H]1N2 255188223 JAGVHXBKBMRPFQ-WDEREUQCSA-N 282.325 0.025 0 40 CCAB O=C(NCc1cccnc1)c1ccc(-n2cncn2)nn1 96097817 YJHSXKQRHIGODU-UHFFFAOYSA-N 281.279 0.382 0 40 CCAB Cn1cc(C(=O)N2CC[C@@H](Oc3ncc(F)cn3)C2)nn1 390827800 KHBQTMSNVVXXJX-SECBINFHSA-N 292.274 0.038 0 40 CCAB O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccn[nH]1 37430661 MYUWNLABIHVYKB-NSHDSACASA-N 259.265 0.835 0 40 CCAB CN(C1CCN(c2ccncn2)CC1)S(C)(=O)=O 1166921498 JAFWDGHSOQJNOQ-UHFFFAOYSA-N 270.358 0.337 0 40 CCAB Cn1cc(CN2CCC[C@@]2(C)C(=O)N2CCOCC2)cn1 19746760 IGZHZGKAKRNBLG-HNNXBMFYSA-N 292.383 0.633 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@@H](Oc2ccncn2)C1 575604642 BOMDUGSXOOOTPR-GFCCVEGCSA-N 292.339 0.772 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)O)CC2)C1 35126958 ZPEBEKHBEQIZHU-BETUJISGSA-N 297.399 0.193 0 40 CCAB O=S(=O)(N[C@H]1CCCN(c2cnccn2)C1)C1CC1 1259280132 FQRDFGIIOCRRBK-JTQLQIEISA-N 282.369 0.527 0 40 CCAB COc1ccccc1CN1CC[C@@H](NCCO)[C@H](O)C1 36739954 YLLZPWIBRZUBQI-ZIAGYGMSSA-N 280.368 0.212 0 40 CCAB CN(Cc1nc2ccccc2s1)C(=O)[C@@H]1C[C@@H](O)CN1 37801683 KWDNPVCXOLJYTO-KOLCDFICSA-N 291.376 0.978 0 40 CCAB COc1ccc2nnc(CNC(=O)c3ccoc3)n2n1 245053589 PBVUGGAQRFCKEV-UHFFFAOYSA-N 273.252 0.656 0 40 CCAB CN1CCCC[C@]2(CN(C(=O)c3ccon3)CCO2)C1=O 2037983762 DXZCGDZLZFVXPD-AWEZNQCLSA-N 293.323 0.528 0 40 CCAB CN1C[C@H]2CN(C(=O)C3CCC3)CC[C@@H]2OCC1=O 2037983903 KGQBGIDUPVHZSB-RYUDHWBXSA-N 266.341 0.492 0 40 CCAB COc1cccc(-n2nnnc2SCC(N)=O)c1 300159 BSJMTGNGLNRNFC-UHFFFAOYSA-N 265.298 0.248 0 40 CCAB O=C(NCCn1ncccc1=O)c1ccc(F)c(F)c1 11856253 LHJIOQCOUGSPGM-UHFFFAOYSA-N 279.246 0.952 0 40 CCAB CC[C@@H](CO)NC(=O)Nc1cccc(S(N)(=O)=O)c1 30985320 QTKCLCNNMLGIMO-QMMMGPOBSA-N 287.341 0.226 0 40 CCAB NC(=O)CC[C@@H](NC(=O)CCCc1ccccc1)C(=O)O 20431033 XKQKXKRCMAJADR-GFCCVEGCSA-N 292.335 0.844 0 40 CCAB endogenous,in-man CCOC(=O)[C@@H]1[C@@H]2C(=O)N(CC(C)C)C[C@@]23C=C[C@H]1O3 100886222 QERANWHZFLNWOH-ZAZJYDDPSA-N 279.336 0.988 0 40 CCAB O=C(CN(C[C@@H]1CCOC1)C1CC1)NC(=O)NC1CC1 40528300 NCGCNHMMIZYBIF-JTQLQIEISA-N 281.356 0.476 0 40 CCAB O=C(O)C1=C[C@@H](c2cc(F)cc(F)c2)n2nnnc2N1 101675162 WPOKLTINZZOJQH-VIFPVBQESA-N 279.206 0.935 0 40 CCAB COc1ccccc1N1CCN(CC(=O)O)CC1 11852059 FZWBXBAKQDBTDX-UHFFFAOYSA-N 250.298 0.902 0 40 CCAB CCOc1cc(CO)ccc1OCC(=O)N1CCOCC1 571382 FHEJGRPJZDYCDT-UHFFFAOYSA-N 295.335 0.815 0 40 CCAB CCOC(=O)c1cnn(-c2ccc(C(=O)O)cn2)c1N 21774923 YFIKJENEVRRDAO-UHFFFAOYSA-N 276.252 0.724 0 40 CCAB COCC(=O)N1CCC(C(=O)N2CCCCC2)CC1 33028433 YIGPUMFZIMBWCR-UHFFFAOYSA-N 268.357 0.884 0 40 CCAB CCOC(=O)[C@H]1C[C@H](C(=O)OCC)[C@@](C)(O)CC1=O 4729806 MFZCOZQVWJIXPD-RWEMILLDSA-N 272.297 0.459 0 40 CCAB O=C(O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=S)N1 8665680 OIMCSGSSFQEAGC-NTSWFWBYSA-N 260.340 0.052 0 40 CCAB COCC(=O)N1CCN(Cc2csc(C)n2)CC1 42360191 ZTZCFVLZLAERMS-UHFFFAOYSA-N 269.370 0.742 0 40 CCAB Cc1nnc(NC(=O)c2nc3nccc(C)n3n2)o1 9883822 YYJFUVPBHIXJEJ-UHFFFAOYSA-N 259.229 0.376 0 40 CCAB CC(C)OC(=O)CCNC(=O)Cn1nnc2ccccc21 54867581 FDIOWEPKDQDKOY-UHFFFAOYSA-N 290.323 0.889 0 40 CCAB C[C@H](NC(=O)N1CCO[C@H](C(N)=O)C1)[C@H]1C[C@H]2CC[C@H]1C2 107495181 BOCPXXOZMORPPI-NWBUJAPZSA-N 295.383 0.707 0 40 CCAB COc1ccc(NCC(=O)N2CCNC2=O)c(OC)c1 12641016 KNSZIHBIHPYWAC-UHFFFAOYSA-N 279.296 0.668 0 40 CCAB Cc1ccc(CC(=O)N2CCN(CCO)CC2)cc1C 48150174 GOEXWJBGQWWBCH-UHFFFAOYSA-N 276.380 0.982 0 40 CCAB COc1cc(OC)c(OC)cc1CNCCNCCO 22076160 QMVJQYPHZCVLPT-UHFFFAOYSA-N 284.356 0.384 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc(C2CC2)[nH]n1 44858924 GQAZIJPUNXZLSN-MRVPVSSYSA-N 283.353 0.452 0 40 CCAB CNC(=O)CN1CCN(Cc2cc(C)ccc2OC)CC1 22923296 PFKAHXQZZZVVEH-UHFFFAOYSA-N 291.395 0.867 0 40 CCAB COCc1ccccc1C(=O)NC[C@@H]1CCS(=O)(=O)C1 44911939 SWPDRPZJXQYIGE-NSHDSACASA-N 297.376 0.998 0 40 CCAB O=S(=O)(c1ccc2nnn(O)c2c1)N1CCCCC1 3324540 SZUMYZPHCJEKMI-UHFFFAOYSA-N 282.325 0.843 0 40 CCAB CN(C)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 36309839 JEQKCTHQWGGZEB-SNVBAGLBSA-N 290.319 0.899 0 40 CCAB Cc1ccc(C)c(OC[C@@H](O)CN2C(=O)CNC2=O)c1C 12773763 QEMNMRMGDJDXKN-LBPRGKRZSA-N 292.335 0.903 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)NC[C@@H]2CCOC2)C1 48302326 UQEHWDLZPLCXKH-MNOVXSKESA-N 262.375 0.589 0 40 CCAB Cc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1F 12852840 SFMODOGBVZCIOB-UHFFFAOYSA-N 291.282 0.301 0 40 CCAB COC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 3461388 LGJKYWKTXBBOQN-CQSZACIVSA-N 276.292 0.935 0 40 CCAB NC(=O)CN1CCN(c2ccnc(-c3ccccc3)n2)CC1 69900275 BBDLVMVZNOPWES-UHFFFAOYSA-N 297.362 0.751 0 40 CCAB Cc1ccc(-c2nnn(CCN3C(=O)CCC3=O)n2)cc1 23104612 XAONWZPEHJWCGL-UHFFFAOYSA-N 285.307 0.798 0 40 CCAB Cc1ccc(C(=O)N2CCN([C@H](C)C(N)=O)CC2)s1 48659377 HVAKDMNOBVAJBQ-SNVBAGLBSA-N 281.381 0.688 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3 3882388 YOOFQLMTHFOERW-FBKDDSFISA-N 275.260 0.646 0 40 CCAB CN1CCC(NC(=O)CN2CCCCCCC2=O)CC1 65517090 VHPLNBSZVYSFMZ-UHFFFAOYSA-N 281.400 0.990 0 40 CCAB Nc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1 4674921 KEKIOJQJEJBZRD-UHFFFAOYSA-N 279.222 0.232 0 40 CCAB C[C@H]1C[C@@H](C)CN(C[C@H](O)CN2CCCNCC2)C1 64875872 JPILGRRLDKXMPE-QLFBSQMISA-N 269.433 0.621 0 40 CCAB Cc1cc(N2C(=O)C[C@@H](SCCN)C2=O)no1 4722424 WPDFWMPJMSQILW-SSDOTTSWSA-N 255.299 0.307 0 40 CCAB CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(N)CC(=O)N21 5625301 DJWSPPLIMRUHDU-GFCCVEGCSA-N 298.346 0.872 0 40 CCAB COCC(C)(C)NC(=O)CCNC(=O)[C@@H]1C[C@@H]1C 66743680 PPEHRIDHXNNCDI-VHSXEESVSA-N 256.346 0.690 0 40 CCAB O=C(Nc1c[nH]ccc1=O)c1ccccc1-n1cnnn1 68338815 KNFKUJZPEXVBSR-UHFFFAOYSA-N 282.263 0.603 0 40 CCAB CCCn1ccnc1S[C@H](C)C(=O)NC(N)=O 8343031 JXFDHUIOGYCEHH-SSDOTTSWSA-N 256.331 0.969 0 40 CCAB Cc1nc(C)n(C[C@@H]2CCCN2CCS(C)(=O)=O)n1 69456752 JORORUKYXFLLIP-LBPRGKRZSA-N 286.401 0.404 0 40 CCAB COc1ccc(S(=O)(=O)CC(=O)O)cc1OC 19702799 HJPXTWNUOUNGJN-UHFFFAOYSA-N 260.267 0.562 0 40 CCAB O=C(CN1CCCC1)N1CCN(C[C@@H]2CCCCO2)CC1 69586546 DXWOKFDPDHVXGW-HNNXBMFYSA-N 295.427 0.796 0 40 CCAB CC1(C)CN(S(=O)(=O)N2CCCC2)CC[S@]1=O 96475490 PWVBBQRAFKAVMM-INIZCTEOSA-N 280.415 0.170 0 40 CCAB C[C@@H](C(=O)NCC(F)(F)F)N1CCN(C[C@@H](C)O)CC1 71877442 WSXJPYPTBQDLBJ-ZJUUUORDSA-N 297.321 0.052 0 40 CCAB CN(CCNS(C)(=O)=O)C[C@H](O)c1cccc(F)c1 71904672 FAGDEPXEUPJXPR-LBPRGKRZSA-N 290.360 0.340 0 40 CCAB CN1C(=N)NC(=O)/C1=C\c1ccc(OCC(=O)O)cc1 9667252 USIBKHOSGPRDOL-UXBLZVDNSA-N 275.264 0.487 0 40 CCAB C[C@H]1CN(C(=O)Cc2nc3ncccn3n2)C[C@H]1N(C)C 84714302 BAJZCBVSFUHNGM-WDEREUQCSA-N 288.355 0.075 0 40 CCAB CCn1c(C)nnc1CN(C(C)=O)[C@H]1CCNC1 95401997 KCKOAWZNQBGYIT-NSHDSACASA-N 251.334 0.317 0 40 CCAB CN(C)C[C@@H](O)CNS(=O)(=O)c1ccc(Cl)s1 89314183 COOWFVSAFXGPBL-ZETCQYMHSA-N 298.817 0.602 0 40 CCAB COc1cccc(CCC(=O)N[C@H]2CCC(=O)NC2=O)c1 89754081 PQGIBNAGULNSSU-LBPRGKRZSA-N 290.319 0.549 0 40 CCAB C[C@@H]1COCCN1C(=O)NCc1nnc2n1CCCCC2 89941369 GRVPITIJCTTXTC-LLVKDONJSA-N 293.371 0.935 0 40 CCAB CCOC(=O)[C@H](N)C(=O)COCc1ccccc1 66347433 BUEXDQHCIVOPKY-GFCCVEGCSA-N 251.282 0.663 0 40 CCAB CS(=O)(=O)c1ncc2c(n1)CC[C@@H](C(=O)O)C2 217773928 IZBPWSGHNSWRJI-ZCFIWIBFSA-N 256.283 0.070 0 40 CCAB COc1ccc2ncn(CC(=O)O)c(=O)c2c1OC 72220580 VYRPKGHKOUATFB-UHFFFAOYSA-N 264.237 0.498 0 40 CCAB COC[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218016668 LDGJLRPBPJMXAJ-WOPDTQHZSA-N 255.339 0.541 0 40 CCAB O=C(C1CCCC1)N1CC(N2C(=O)CCC2=O)C1 238821354 CSIKZFAECRVFAV-UHFFFAOYSA-N 250.298 0.536 0 40 CCAB CS(=O)(=O)N1CC=C[C@H]1C(=O)NCc1ccco1 72324148 XHXAYJUPDFZKKT-JTQLQIEISA-N 270.310 0.096 0 40 CCAB CN(C)S(=O)(=O)OCCN1C(=O)c2ccccc2C1=O 45929482 SRYCJUQINBKKKN-UHFFFAOYSA-N 298.320 0.106 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccccn1 136631116 OPKJEKZXOQTIPV-NOOOWODRSA-N 274.276 0.352 0 40 CCAB CC(=O)Nc1nnc(S(=O)(=O)N[C@H](C)C(C)C)s1 225234344 IOFJQZBTVVXIFH-ZCFIWIBFSA-N 292.386 0.819 0 40 CCAB Cc1cc(C(=O)N2CC[C@@H](N3C(=O)COC3=O)C2)no1 225698666 LVJOAUBFZPWSDP-MRVPVSSYSA-N 279.252 0.176 0 40 CCAB CCc1ccc(CNC(=O)[C@H](C)NC(N)=O)s1 46620508 AZGQTIZZUREJNY-ZETCQYMHSA-N 255.343 0.984 0 40 CCAB COCCN1C[C@@H]2CN(C(=O)c3cccnc3)C[C@@H]2C1=O 96244988 FYCLIQCSEGZBEO-OLZOCXBDSA-N 289.335 0.258 0 40 CCAB CC(C)c1cc(N2CCC[C@@H](S(N)(=O)=O)C2)ncn1 96405762 LUCNNXITJGJIKB-SNVBAGLBSA-N 284.385 0.857 0 40 CCAB COCCOc1n[nH]c(C(=O)O)c1Br 96510774 AEUUMVBZDFCXOL-UHFFFAOYSA-N 265.063 0.896 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(OC)cc1 96522049 RCDPSHRAFSNHIO-RYUDHWBXSA-N 274.338 0.524 0 40 CCAB CN(CCC(=O)N1CCOCC1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 96419639 UOKXLSAEAXRJHZ-CFVMTHIKSA-N 296.411 0.981 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)Cn1ccnc1C 257289985 QAZYNXJXIVZGNE-LBPRGKRZSA-N 289.339 0.823 0 40 CCAB O=C(CN1CCC[C@H](c2cnccn2)C1)N1CCOCC1 257219540 DHDNEXSANZYXSB-ZDUSSCGKSA-N 290.367 0.515 0 40 CCAB O=C(C1CC(O)C1)N1CC(F)(F)C[C@]2(CCNC2=O)C1 585093406 UWXCVWUTHDXMAF-SHVIVCPWSA-N 288.294 0.131 0 40 CCAB Cc1ccc([C@H](CNC2=NCCN2)N2CCOCC2)o1 69777705 ZWVSXPIPFMTXBD-LBPRGKRZSA-N 278.356 0.510 0 40 CCAB CN1C[C@H]2CN(c3cc(-n4cccn4)ncn3)C[C@H]2C1 585616320 PMBUSTLQOZZKJV-TXEJJXNPSA-N 270.340 0.660 0 40 CCAB CCNC(=O)Cn1cc(Br)ccc1=O 14736320 CDTDUKGCPWDWFI-UHFFFAOYSA-N 259.103 0.747 0 40 CCAB C[C@H](C[C@@]12CCCN1C(=O)[C@H]1CCCN1C2=O)OC(N)=O 106939140 LZRMGGWCVAVBJA-GPCCPHFNSA-N 295.339 0.226 0 40 CCAB biogenic,in-vitro COc1cc(NS(C)(=O)=O)cc2sc(NN)nc12 226314404 YXSJWWSSSWMHGA-UHFFFAOYSA-N 288.354 0.962 0 40 CCAB CO[C@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)[C@@H]2CCCO[C@H]12 2055756376 JPUGBJTVSXPGDW-XARVFOJUSA-N 267.325 0.284 0 40 CCAB CN(C(=O)COCC(F)(F)F)[C@@H]1CCS(=O)(=O)C1 40529995 ZTHWTXAWRQOLKE-SSDOTTSWSA-N 289.275 0.211 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)C2CCCC2)C1 40515766 JRVJOIDAGPPRET-LLVKDONJSA-N 288.413 0.964 0 40 CCAB CC(=O)C1=NO[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100918850 BQNHIUFRNDICQV-MWLCHTKSSA-N 258.233 0.520 0 40 CCAB CC(C)N1C[C@@H](C(=O)N(C)Cc2cnn(C)c2)CC1=O 46394427 CMEHSNLGRLCHQB-LBPRGKRZSA-N 278.356 0.635 0 40 CCAB C[C@H](NC(=O)Cn1cnnn1)c1cccc(-n2ccnc2)c1 76067563 ZFRQLCGXZRHBBZ-NSHDSACASA-N 297.322 0.736 0 40 CCAB C[C@H]1CNCCN1CCN1C(=O)c2ccccc2C1=O 54373762 MHGXWZXKBUMWCD-NSHDSACASA-N 273.336 0.576 0 40 CCAB Cc1ccc(F)c(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 8330338 JFYJYJJMEWKTGD-UHFFFAOYSA-N 277.255 0.623 0 40 CCAB Cc1c(CNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cnn1C 101614228 HZCZMVYQRJVNPI-DJIHRAIXSA-N 289.335 0.868 0 40 CCAB Cc1noc(COC(=O)c2ccc(OCC(N)=O)cc2)n1 23382959 WZXVGWXQPZPLIG-UHFFFAOYSA-N 291.263 0.599 0 40 CCAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCOCC1 23695784 IYBYIOILZXULLP-LLVKDONJSA-N 289.335 0.692 0 40 CCAB C[C@H]1CCCN([C@H](C)CNC(=O)CCn2cncn2)C1 106625100 FOQGXXQFTAVZKN-QWHCGFSZSA-N 279.388 0.905 0 40 CCAB O=C1COc2ccc(C(=O)NC[C@H]3CCCO3)cc2N1 35377296 RKKUCQCAGRHLBT-SNVBAGLBSA-N 276.292 0.926 0 40 CCAB CCOC(=O)N(C)CC(=O)N[C@@H](C)Cn1cccn1 48127301 PBDYOMGFYHPHDS-JTQLQIEISA-N 268.317 0.476 0 40 CCAB Cc1noc(C)c1CC(=O)N1CC[C@@H](C(=O)O)C1 62119156 WPJSXVBZOXLJIK-SECBINFHSA-N 252.270 0.767 0 40 CCAB C/C=C/C(=O)OCC(=O)NC(=O)NCc1ccco1 3389868 RHYMYFVIIPUHBE-DUXPYHPUSA-N 266.253 0.725 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1CCCc1ccccc1 27216385 KUCOYOFACKFBKD-AWEZNQCLSA-N 290.363 0.983 0 40 CCAB C[C@@H]1N(c2cnn(C)c2)C(=O)COC12CCNCC2 306128180 GTMFQGJLFYZAEL-JTQLQIEISA-N 264.329 0.294 0 40 CCAB C[C@H](C(=O)NCCCN1CCCCCC1=O)n1cncn1 45197135 WIQSFCRFOWXWGW-GFCCVEGCSA-N 293.371 0.748 0 40 CCAB CCN(CC)CC(=O)N1CCC2(CC1)OCCO2 59385866 BNNVEBQFEGHADU-UHFFFAOYSA-N 256.346 0.694 0 40 CCAB COc1ccccc1[C@H]1C[C@@H]1NC(=O)c1n[nH]c(=O)[nH]1 69631072 DFZYSJLEVZLNEG-BDAKNGLRSA-N 274.280 0.393 0 40 CCAB Cn1c(=O)[nH]c2nnc(-c3ccccc3Cl)nc2c1=O 13855766 CPRBGSWYIBKXBS-UHFFFAOYSA-N 289.682 0.732 0 40 CCAB CNC(=O)NC(=O)CSc1nnc(-c2ccco2)o1 4335090 LVJSEYCHNMIBNJ-UHFFFAOYSA-N 282.281 0.877 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)[C@@H]2COc3ccccc32)CCO1 91293311 IQZOSRSSOVRRGI-CMPLNLGQSA-N 291.303 0.865 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 91293312 IQZOSRSSOVRRGI-JQWIXIFHSA-N 291.303 0.865 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)C(C)(C)CC)CC1 71881925 UEDUOODRDRIGCL-ZDUSSCGKSA-N 286.416 0.964 0 40 CCAB CN1C[C@H](c2n[nH]c(=O)n2Cc2ccco2)CC1=O 65468519 GKGASEZGTXJUJG-MRVPVSSYSA-N 262.269 0.158 0 40 CCAB CCNS(=O)(=O)NC(=O)c1cccc(COC)c1 95997333 IORSMOVMKBGSCB-UHFFFAOYSA-N 272.326 0.417 0 40 CCAB COC[C@@H](O)CN1CCC(Nc2nccc(OC)n2)CC1 89645295 AASGNBOMGXSECO-LBPRGKRZSA-N 296.371 0.369 0 40 CCAB COC(=O)c1nn(C)cc1I 66349444 CGLLWUVTXPXZMG-UHFFFAOYSA-N 266.038 0.811 0 40 CCAB O=C(O)[C@@H]1CCCN(c2nc3nc[nH]c(=O)c3s2)C1 21775277 FYKKYXVMNIPJDZ-ZCFIWIBFSA-N 280.309 0.681 0 40 CCAB OCCCCNCc1cnc(N2CCOCC2)nc1 62717778 FYPPWTNOFNCVIV-UHFFFAOYSA-N 266.345 0.175 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CN 218555889 LVATTWMCPHVLCD-SRVKXCTJSA-N 288.800 0.897 0 40 CCAB C[C@H]1CN(C(=O)CNC(=O)c2ccco2)C[C@H](C)O1 33019086 BGCOTHQGHSUTDB-UWVGGRQHSA-N 266.297 0.645 0 40 CCAB COc1ccc(CCC(=O)N[C@H]2CNC(=O)C2)cc1 70640674 KDIGVPAFSDWHDU-LLVKDONJSA-N 262.309 0.633 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2CC2(CO)CO)cc1 217990928 DHTSKXZBOGDXAD-NSHDSACASA-N 256.323 0.512 0 40 CCAB CN1CCC[C@H](C(=O)NCCCN2CCCC2)C1 72816746 MHEYAPLOIYWPMB-ZDUSSCGKSA-N 253.390 0.930 0 40 CCAB Nc1cc(C(=O)NC2CC2)ccc1N1CCOCC1 225439093 GPTDARVSROSPLF-UHFFFAOYSA-N 261.325 0.998 0 40 CCAB COC(=O)[C@@H](Cc1cn(C)nn1)NC(=O)OC(C)(C)C 83317364 PDPYKUKNSSUZEC-SECBINFHSA-N 284.316 0.424 0 40 CCAB COc1ccc2c(c1)OCCN(Cc1nc(=O)n(C)[nH]1)C2 328699776 MKDXOLZTGLTCEM-UHFFFAOYSA-N 290.323 0.512 0 40 CCAB O=C(NCCCn1ccnc1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 138933683 XKOJXENWDLLGAY-QNWHQSFQSA-N 289.335 0.912 0 40 CCAB C[C@H]1CN(S(=O)(=O)NC[C@@H]2CCCO2)C[C@@H](C)O1 48411667 OFTYAZIEJZTKDK-AXFHLTTASA-N 278.374 0.109 0 40 CCAB O=C(NCc1ccco1)[C@H]1CSc2nccc(=O)n2C1 85473969 CEFWDHYWRPMWKL-SECBINFHSA-N 291.332 0.875 0 40 CCAB CCCCn1nnc(N2C[C@H](C(=O)OCC)CC2=O)n1 45888031 GFCVIUJRHXMAOI-SECBINFHSA-N 281.316 0.389 0 40 CCAB CCOC(=O)[C@@H]1CN(c2ccccc2)C(=O)C(=O)N1 225794276 RMILJBGPRGVPBL-JTQLQIEISA-N 262.265 0.081 0 40 CCAB C[C@@H](CN1CCN(c2ccccn2)CC1)NS(C)(=O)=O 96410385 SDLUEWGBMFEHEX-LBPRGKRZSA-N 298.412 0.141 0 40 CCAB CCCN(CCO)CC(=O)N[C@@H](C(=O)OC)[C@@H](C)CC 49856949 NTBXNJVQSDTMML-WCQYABFASA-N 288.388 0.395 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccccc1F 96521998 AFIZOCBEPOXARI-MNOVXSKESA-N 262.302 0.655 0 40 CCAB CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](O)[C@H]1O 145181795 UKHJYNJLXQXFTI-JTDRMQGGSA-N 268.309 0.685 0 40 CCAB biogenic,in-vitro O=C(O)[C@H]1CCN(c2cc(-n3cccn3)ncn2)C1 96517244 LEJSXGNDENHFPO-VIFPVBQESA-N 259.269 0.573 0 40 CCAB Cc1cccc([C@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)c1 96531731 MUDQQPIXGUNKJC-CHWSQXEVSA-N 286.349 0.600 0 40 CCAB Cn1nccc1CCC(=O)N1C[C@H]2C[C@H](O)C[C@H]2C1 257287489 PQFIQQTXJZRPMV-PJXYFTJBSA-N 263.341 0.582 0 40 CCAB COCC[C@H]1CO[C@H]2CN(C(=O)CSC)C[C@@H]12 575404323 MYHLTLRMPOFAMV-DCAQKATOSA-N 259.371 0.859 0 40 CCAB Cc1cc(NC(=S)N[C@@]2(C)CCS(=O)(=O)C2)no1 575422695 BVKMKHLQPMZUIC-JTQLQIEISA-N 289.382 0.847 0 40 CCAB O=C(N[C@@H]1COCCNC1=O)OCc1ccccc1 669370347 ILDUBUSVCKYGOV-LLVKDONJSA-N 264.281 0.428 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cnc(C)nc1 585287896 GVNIXQDFVUTMEH-UPJWGTAASA-N 295.339 0.286 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 48277916 RIKAHBJVJGKDFH-NXEZZACHSA-N 286.353 0.697 0 40 CCAB O=S(=O)(C[C@@H]1CCCO1)N1CCN2CCC[C@@H]2C1 72277711 IZLHPCVBWSHTJT-NEPJUHHUSA-N 274.386 0.275 0 40 CCAB O=C(c1ccc2c(c1)OCO2)N1CC(n2nccn2)C1 888107116 NKHZWMYTUZJRML-UHFFFAOYSA-N 272.264 0.704 0 40 CCAB CN(N=O)[C@H](CC[C@H](O)c1cccnc1)C(=O)O 1570001194 ZXOPANHPZHIXSJ-ZJUUUORDSA-N 253.258 0.962 0 40 CCAB CNC(=O)[C@]1(C)CCCN(C(=O)c2cncnc2C)C1 19746667 CZYZCSHZUWTAIH-CQSZACIVSA-N 276.340 0.773 0 40 CCAB O=C(c1cccnc1O[C@@H]1CCOC1)N1CC(O)C1 244955838 GBXCHVUVXYTJFI-SNVBAGLBSA-N 264.281 0.066 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](Oc2nc(C)cc(C)n2)C1 575413853 FOAKGEXRDLBVIH-GFCCVEGCSA-N 292.339 0.209 0 40 CCAB O=C(O)C[C@@H](NC(=O)Nc1ccc(F)cc1)C(=O)O 32628408 PHRCRVOUDWVQGJ-MRVPVSSYSA-N 270.216 0.875 0 40 CCAB in-vitro O=C1CN(C2CN(C(=O)CSC3CCCC3)C2)CCN1 1889108915 DCRTXYCIKHHYSD-UHFFFAOYSA-N 297.424 0.305 0 40 CCAB CC(C)(C)OC(=O)N1CCN(CC(=O)NC2CC2)CC1 30822995 FOKNMRNYUJNELX-UHFFFAOYSA-N 283.372 0.818 0 40 CCAB CN1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1 35377292 TUPQTBSYKVERDN-UHFFFAOYSA-N 275.308 0.405 0 40 CCAB O=C(O)C[C@@H]1COCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2 263107288 ABUPYMRLKIBKBI-CHWFTXMASA-N 269.297 0.256 0 40 CCAB O=C(c1ccc(F)c(F)c1)N1CC(N2C(=O)COC2=O)C1 244933214 CHMXNNIJCSQETP-UHFFFAOYSA-N 296.229 0.768 0 40 CCAB CCN1CCO[C@H]2CN(C(=O)CN(C)C(C)C)CC[C@H]2C1 1565551030 LOIXUOXFQKSSCA-GJZGRUSLSA-N 297.443 0.896 0 40 CCAB Cc1cc(NC(=O)C(=O)NCCO)c2ccccc2n1 10327147 SALYXBZUNIKHLH-UHFFFAOYSA-N 273.292 0.590 0 40 CCAB O=C(c1ccc[n+]([O-])c1)N1CC[C@@H](Oc2ccncn2)C1 575610329 JLSVLJXTXLAPOF-GFCCVEGCSA-N 286.291 0.404 0 40 CCAB CN1C[C@H](C(=O)NCc2ccnc(-n3cccn3)c2)CC1=O 40510790 KLHXMBCCASTLKQ-GFCCVEGCSA-N 299.334 0.362 0 40 CCAB CNC[C@@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 40597866 UJEGOBLJMQMCBJ-NSHDSACASA-N 286.401 0.647 0 40 CCAB CN(C)c1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)cn1 46198876 XAXVHXFYHXMANB-SNVBAGLBSA-N 297.380 0.312 0 40 CCAB C[C@H](OC(=O)c1cccc(O)c1)C(=O)N1CCNC1=O 29994852 SMMGABGBULRTJE-QMMMGPOBSA-N 278.264 0.489 0 40 CCAB Cc1ncsc1C(=O)NCCCN1CCN(C)CC1 46744220 KIESVUJTHMJDTM-UHFFFAOYSA-N 282.413 0.819 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)[C@@H](C)n2cncn2)no1 76043889 VCKNWMBHMKCCPB-PSASIEDQSA-N 276.300 0.894 0 40 CCAB CC[C@H](C)NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 12456726 DIAWPFNZTSKLBZ-JTQLQIEISA-N 289.335 0.995 0 40 CCAB CC(=O)N1CCCN([C@@H](C)C(=O)Nc2cc(C)no2)CC1 22969414 TZJGLNRSKDJIDF-NSHDSACASA-N 294.355 0.864 0 40 CCAB O=C1CS(=O)CC(=O)N1c1ccc(Cl)cc1 1385801 FBMSDWARTUNHIJ-UHFFFAOYSA-N 257.698 0.962 0 40 CCAB Cc1n[nH]c(N)c1[C@](O)(c1nccn1C)C(F)(F)F 24927170 RDOPSVUQKFRPIP-VIFPVBQESA-N 275.234 0.832 0 40 CCAB CNC(=O)c1ccc(NC(=O)[C@H](C)NC(N)=O)cc1 25259354 XTUXRFVVHRGENB-ZETCQYMHSA-N 264.285 0.042 0 40 CCAB O=C(NCCCCCO)C(=O)Nc1ccccc1 170378553 JNOONZLWHNPPPV-UHFFFAOYSA-N 250.298 0.904 0 40 CCAB O=C1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2F)CCN1 71794572 JQYCSAWVPBZHGD-WDEREUQCSA-N 262.284 0.888 0 40 CCAB COC(=O)c1cn(CC(=O)Nc2cccc(F)c2)nn1 58166971 ODSWURNKESADMH-UHFFFAOYSA-N 278.243 0.843 0 40 CCAB S=C(N[C@H]1C[C@H]2CC[C@H]1C2)NN1CCOCC1 102972133 ZHVWYNJIZQMMKJ-DCAQKATOSA-N 255.387 0.886 0 40 CCAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 100171782 FJXUOWFMTARRJB-CYDGBPFRSA-N 299.282 0.916 0 40 CCAB CN1C[C@H](C(=O)NCc2ccc3c(c2)OCCO3)CC1=O 44911737 NSIUPPGTVYOQIH-LLVKDONJSA-N 290.319 0.552 0 40 CCAB C[C@@H](OC(=O)c1ccc2ccccc2n1)C(=O)NC(N)=O 3520747 OOCDQSXQIUCXRG-MRVPVSSYSA-N 287.275 0.975 0 40 CCAB CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2O)O1 3956912 KEJGAYKWRDILTF-MQIGXGKASA-N 260.286 0.375 0 40 CCAB in-vitro CCCc1cc(=O)n2nc(N(C)CC(=O)O)sc2n1 49454228 WDJOQXJBNFIOQE-UHFFFAOYSA-N 282.325 0.624 0 40 CCAB COc1ccc2c(CC(=O)N[C@H](C)C(N)=O)coc2c1 18234776 DJKYBXVXTUINPD-MRVPVSSYSA-N 276.292 0.974 0 40 CCAB CC(=O)NC[C@@H]1CCCN(c2ncnc3c2cnn3C)C1 65473616 CZCVDMSWNRBFAS-NSHDSACASA-N 288.355 0.716 0 40 CCAB CCn1cc(CN(C)S(=O)(=O)c2cnn(C)c2C)cn1 14227001 ADJNJQMTXMKEKR-UHFFFAOYSA-N 297.384 0.766 0 40 CCAB O=C(O)c1cc(N2C(=O)c3ccccc3C2=O)n[nH]1 67172781 VTBIVEGXWQOGKM-UHFFFAOYSA-N 257.205 0.909 0 40 CCAB CN(Cc1nc[nH]n1)S(=O)(=O)c1ccc(F)cc1F 80527679 KRUHZCDFNBOMSJ-UHFFFAOYSA-N 288.279 0.904 0 40 CCAB CC(=O)N1CCN(C(=O)CCNC(=O)CC(C)(C)C)CC1 70005611 KTSWLINTKJBKAV-UHFFFAOYSA-N 297.399 0.620 0 40 CCAB NC(=O)CNC(=O)c1ccc(NC(=O)C2CCC2)cc1 69384469 VGBGKUWJTKBEMR-UHFFFAOYSA-N 275.308 0.640 0 40 CCAB Cc1noc([C@@H](C)N2CCN([C@H]3CCOC3=O)CC2)n1 69368731 KXCPQCLFWQRLAO-KOLCDFICSA-N 280.328 0.372 0 40 CCAB O=S(=O)(Nc1c(F)cccc1CO)c1cnc[nH]1 95447106 SVYSFLMEIFUJQF-UHFFFAOYSA-N 271.273 0.842 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@@H](C(N)=O)C1 89505772 XIZATOVASVWMTN-GFCCVEGCSA-N 292.383 0.693 0 40 CCAB Cc1ccc(C(=O)NCCc2cnn(C)c2)c(=O)[nH]1 75120342 KKVIOMXIXMRJKW-UHFFFAOYSA-N 260.297 0.389 0 40 CCAB CC(C)NC(=O)CN1CCN(C(=O)[C@H]2C[C@@H]2C)CC1 36383416 KPGIJQKKDHTGAH-RYUDHWBXSA-N 267.373 0.311 0 40 CCAB COc1cn(C)c(C(=O)NCc2ccco2)cc1=O 61719303 GDMQKKOSRJLWPN-UHFFFAOYSA-N 262.265 0.917 0 40 CCAB CCn1cc(NC(=O)CCCC(=O)O)c(C(N)=O)n1 36611040 XWCGGODLADKSAS-UHFFFAOYSA-N 268.273 0.195 0 40 CCAB NC(=O)CCc1cccc([C@H]2CCCN(CC(=O)O)C2)n1 72366614 CBGUEHRRYSRYMK-NSHDSACASA-N 291.351 0.764 0 40 CCAB O=S(=O)(c1ccc(Cl)nc1)N1CCNCC1 71494058 CVSNTCRCAWQQQB-UHFFFAOYSA-N 261.734 0.329 0 40 CCAB CNc1cc(C)nc([C@H]2CCCN(CCO)C2)n1 72356905 CAORQVBZCFYTPN-NSHDSACASA-N 250.346 0.998 0 40 CCAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 136434848 MUHIAPVVBHYELA-IWDIQUIJSA-N 285.255 0.828 0 40 CCAB Cc1ccc(NC[C@H]2CO[C@]3(CNCCOC3)C2)nn1 96078494 ILXBVBMHANGOOD-JSGCOSHPSA-N 278.356 0.592 0 40 CCAB Cc1ccncc1CN(C)S(=O)(=O)c1cnnn1C 330041490 GGLUGTTVXYAMBY-UHFFFAOYSA-N 281.341 0.339 0 40 CCAB COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N 95629645 NBPKQJCULPQVNO-DTWKUNHWSA-N 258.318 0.744 0 40 CCAB CCOc1cccc(N2CCN(C(=O)[C@@H](C)N)CC2)n1 97234179 XXMJLBKYFSVKPX-LLVKDONJSA-N 278.356 0.476 0 40 CCAB CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1 96184897 BALNQHUIWDCWAB-DTWKUNHWSA-N 288.398 0.541 0 40 CCAB CS(=O)(=O)c1nccn1Cc1nnsc1Cl 96447802 KKEULIXCXYYZFQ-UHFFFAOYSA-N 278.746 0.840 0 40 CCAB Cc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1C 245232411 VFSWYCIABRLYJU-MROQNXINSA-N 253.298 0.154 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H](c2nc(C)cc(O)n2)C1 257277143 NWPRUFKWUZLVIF-SECBINFHSA-N 287.341 0.214 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2cnn(C)c2)[C@H]1O 257308083 TVIPKMWCWZPUIX-JHJVBQTASA-N 281.356 0.811 0 40 CCAB COc1cccc([C@@H]2CNC(=O)[C@H]2C(=O)O)c1OC 256052594 NXYHQUVUEJPJDX-WPRPVWTQSA-N 265.265 0.618 0 40 CCAB Cc1ccnc([C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 257261451 LHJLBFAUNWTRJX-SNVBAGLBSA-N 285.307 0.498 0 40 CCAB OC[C@@H]1CCn2nccc2CN1C1CCOCC1 585098155 VDIDAKWMKDHOPX-ZDUSSCGKSA-N 251.330 0.629 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2ccco2)[C@@H]1O 585286975 PPPLROWXODDHCH-JVCCUYLTSA-N 281.308 0.526 0 40 CCAB CNC(=O)C[C@]1(COC)CN(Cc2ccncc2)CCO1 585277809 YBZQTLXUHJMZHL-OAHLLOKOSA-N 293.367 0.435 0 40 CCAB C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccncc1 47595156 VGTJDRIUKLNOBS-GXSJLCMTSA-N 283.353 0.629 0 40 CCAB O=C(CS(=O)(=O)c1ccccn1)NCC(F)(F)F 47620235 JASXLOAEILEQCC-UHFFFAOYSA-N 282.243 0.534 0 40 CCAB Nc1nc(Cl)c(N)c(N[C@@H]2C=C[C@H](CO)C2)n1 59833081 RNURTQFRFNOOPJ-NTSWFWBYSA-N 255.709 0.643 0 40 CCAB in-vitro CN(CCO)C[C@@H]1COCCN1C(=O)C1CCCCC1 85469758 LGQSHENRCLMMHT-CQSZACIVSA-N 284.400 0.718 0 40 CCAB Cc1ccc(F)c(C(=O)NCCOCC(N)=O)c1 96483010 GQOBLMBTDAKEFO-UHFFFAOYSA-N 254.261 0.366 0 40 CCAB c1ccc(-n2nnnc2CN2CCn3ccnc3C2)cc1 97201489 VOZKMUHOMNAJEP-UHFFFAOYSA-N 281.323 0.875 0 40 CCAB CCc1ncnc(N2CCOC[C@@H]2CCO)c1F 96492826 AYYLVHATZYPTRO-VIFPVBQESA-N 255.293 0.766 0 40 CCAB Cc1nnc(SCC(=O)NCc2ccco2)n1N 5581330 VFELWMRMFXYTHT-UHFFFAOYSA-N 267.314 0.302 0 40 CCAB O=C(NC[C@H]1CCCO1)c1c(O)c2c([nH]c1=O)CCCC2 13124084 KYWVTLXWGCGHHH-SECBINFHSA-N 292.335 0.868 0 40 CCAB COc1ccc(C(=O)NCN2CCOCC2)cc1OC 19927746 QPLKQBAHLXJXSW-UHFFFAOYSA-N 280.324 0.723 0 40 CCAB CCN(c1ccc(OCC(=O)O)cc1)S(C)(=O)=O 19937749 JXANUMHZJZDZMI-UHFFFAOYSA-N 273.310 0.936 0 40 CCAB Cn1cncc1CN1CC[C@@]2(CCCO2)[C@@H](O)C1 643913557 BPDFQSJAIUUWNE-STQMWFEESA-N 251.330 0.536 0 40 CCAB Cc1nnsc1C(=O)N[C@@H](Cn1nccn1)C(C)C 238878985 OTTGFQDGSHUPHI-VIFPVBQESA-N 280.357 0.893 0 40 CCAB O=C(NCC1(N2CCOCC2)CCC1)C1CCOCC1 1776009534 SGUUCOMDNSRAGF-UHFFFAOYSA-N 282.384 0.784 0 40 CCAB Cn1c(CN2CCc3sccc3C2)cc(=O)n(C)c1=O 24032294 KEUZHOOJPXTAQK-UHFFFAOYSA-N 291.376 0.704 0 40 CCAB CNC(=O)[C@@H]1CCCN1CC(=O)Nc1nccs1 48922045 YYALGTYYTXZQFT-QMMMGPOBSA-N 268.342 0.292 0 40 CCAB Cc1cnn(CCN2CCN(c3ncccn3)CC2)c1 332142193 NTMVQQZUZPQGKN-UHFFFAOYSA-N 272.356 0.804 0 40 CCAB O=C(NC[C@]1(OCCO)CCSC1)c1ccco1 1565519864 QNLNONSQPURUNY-GFCCVEGCSA-N 271.338 0.894 0 40 CCAB CO[C@@H]1COC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)C1 1565548319 AODMFSUWAYUFKJ-WUHRBBMRSA-N 281.352 0.675 0 40 CCAB CN(C)Cc1noc2c1C[C@H](NS(C)(=O)=O)CC2 2055734687 LPTKMYRQVVOIKF-MRVPVSSYSA-N 273.358 0.143 0 40 CCAB NC[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)CCO1 11887334 NWJOGTYOYAZNJV-GFCCVEGCSA-N 284.743 0.905 0 40 CCAB Cn1nnc(NC(=S)NC(=O)c2ccccc2F)n1 558168 DGJGFMSRKRANRD-UHFFFAOYSA-N 280.288 0.476 0 40 CCAB C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O 2504756 QGJDXUIYIUGQGO-DTWKUNHWSA-N 286.328 0.975 0 40 CCAB CCOC(=O)[C@H](NC(C)=O)[C@@H](O)c1ccc(N)cc1 3040526 KMYPFHODRWOLOI-NEPJUHHUSA-N 266.297 0.370 0 40 CCAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)O)C2=O)c1 21955267 FYOGZSYRWAKAAT-ZDUSSCGKSA-N 278.264 0.547 0 40 CCAB CCNS(=O)(=O)c1cc(C(=O)NC)sc1C 6680024 SYINPYBRDRSRBF-UHFFFAOYSA-N 262.356 0.714 0 40 CCAB Nc1ccc(S(=O)(=O)N[C@@H]2CN3CCC2CC3)cc1 22161962 OZKIEZRLGUKZIY-CYBMUJFWSA-N 281.381 0.641 0 40 CCAB CN(C)CCCOC(=O)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 103852045 ZXTZPJCZVKWSPZ-SVNGYHJRSA-N 267.325 0.679 0 40 CCAB CN(C)CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 104184151 CKCBIAGSBBVTDP-XXFSISAASA-N 253.298 0.289 0 40 CCAB CC(C)C[C@@H](NC(=O)c1c(C(=O)O)cnn1C)C(=O)O 12397504 NHDDHIQSPXMKMA-MRVPVSSYSA-N 283.284 0.347 0 40 CCAB COc1cccc(CC(=O)NC[C@H]2CCS(=O)(=O)C2)c1 44456609 GLISDRYOKAFAOB-GFCCVEGCSA-N 297.376 0.789 0 40 CCAB Cc1nn(C)cc1-c1ccnc2nc(CCC(=O)O)nn12 35655583 MUCNKGUXESSFJL-UHFFFAOYSA-N 286.295 0.850 0 40 CCAB CC(C)COC(=O)N1N=N[C@@H]2[C@H]1[C@@H]1CC(=O)[C@@H]2O1 102959321 FUQLHILUPYDCDM-JLIMGVALSA-N 253.258 0.939 0 40 CCAB CNC(=O)NC(=O)CN1CC[C@@H](c2ccc(OC)cc2)C1 58179848 FFVXYQXSIJETLR-GFCCVEGCSA-N 291.351 0.940 0 40 CCAB CC(C)=CCN1CCN(C(=O)CN2CCOCC2)CC1 44895178 OUXGJOXZMCGJQM-UHFFFAOYSA-N 281.400 0.429 0 40 CCAB Cc1cccc(CN2CC[C@@H]3[C@H]2CC(=O)N3CCO)n1 107251706 PYHBVQSPSSSTPT-ZIAGYGMSSA-N 275.352 0.558 0 40 CCAB CC(C)[C@@H](CNC(=O)[C@H](C)n1cncn1)N1CCOCC1 44908932 BGNKVFQDFPKYQP-QWHCGFSZSA-N 295.387 0.312 0 40 CCAB Cc1ccc(NC(=O)CN(C)CC(=O)NC(C)C)nc1 58380683 WCHXAMPCIDROIV-UHFFFAOYSA-N 278.356 0.785 0 40 CCAB CCOC(=O)[C@@](O)(NC(=O)c1cccnc1)C(F)(F)F 2306070 XLSNZNXIGXZYRF-JTQLQIEISA-N 292.213 0.625 0 40 CCAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C1CCCC1 59038313 SKJVRISNMIBDHX-LLVKDONJSA-N 288.413 0.554 0 40 CCAB C[C@H]1C[C@H]1C(=O)Nc1ccc2c(c1)N(S(N)(=O)=O)CC2 49317333 OUXAVUJELPJQKE-GZMMTYOYSA-N 295.364 0.847 0 40 CCAB CN1CCN(C(C)(C)CNC(=O)Nc2cn[nH]c2)CC1 65415648 WWJREXLKJVTCOF-UHFFFAOYSA-N 280.376 0.557 0 40 CCAB O=C(O)CCc1nnc2[nH]c3ccccc3n2c1=O 5875584 DCKJIIIAIYMTJA-UHFFFAOYSA-N 258.237 0.588 0 40 CCAB Cn1nnnc1SCCCNCc1ccncc1 4973807 MLEPOYLRIRSORJ-UHFFFAOYSA-N 264.358 0.877 0 40 CCAB CCCNC(=O)COc1cc(OC)ccc1C(N)=O 8403468 FTAIMZZDFGNJGB-UHFFFAOYSA-N 266.297 0.699 0 40 CCAB Cn1cc([C@H]2CCCN2CCCS(C)(=O)=O)cn1 71797112 MQEMLLVFTHFVLU-GFCCVEGCSA-N 271.386 0.992 0 40 CCAB NC1(C(=O)N[C@H]2CC(=O)N(C3CC3)C2)Cc2ccccc2C1 97019834 RGOONYKIDGPMBD-ZDUSSCGKSA-N 299.374 0.362 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(C(=O)[C@@H]3CCc4ccccc43)C2)N1 72290750 NWJSLPOCXGNRBO-WBMJQRKESA-N 299.330 0.527 0 40 CCAB CCc1ccc(NC(=O)CNS(C)(=O)=O)cc1F 95434646 PBTBCVSMULIXOC-UHFFFAOYSA-N 274.317 0.876 0 40 CCAB CNC(=O)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 95410055 CXTLZKRCAXAYQY-SSDOTTSWSA-N 251.290 0.027 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@@H]1OCCc2ccccc21 88374910 WXSRJJZZGSREAH-CHWSQXEVSA-N 291.303 0.612 0 40 CCAB COC(=O)[C@](C)(O)CNC(=O)[C@@H](C)Cc1ccccc1 95942120 SWCMITBQWRGUFS-XHDPSFHLSA-N 279.336 0.905 0 40 CCAB O=C(NCc1ccccc1)c1nnc2n1C[C@H]1CNC[C@@H]1C2 306141148 VMMOHAQVJRZIHK-QWHCGFSZSA-N 297.362 0.600 0 40 CCAB CNC(=O)[C@@H](C)NS(=O)(=O)c1cc(C)ccc1OC 408550521 DCBYVPWQQFXGNI-SECBINFHSA-N 286.353 0.416 0 40 CCAB COc1ccc(N2C(=O)[C@H](OC)[C@@H]2C(=O)O)cc1 218276373 ONOFDFINXRKRNS-NXEZZACHSA-N 251.238 0.510 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CCCC[C@@H]1NC(=O)CN 79417468 UYGZFZAHCYTKKM-RYUDHWBXSA-N 253.346 0.383 0 40 CCAB O=C1C[C@@H]([C@@H]2CCCCN2C(=O)N2CCOCC2)CN1 126927602 YLDXYKYMBKIIDV-NEPJUHHUSA-N 281.356 0.429 0 40 CCAB COC[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218416438 YTMYGLACTHTXAC-RWMBFGLXSA-N 269.366 0.849 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(CN)C(=O)O 218024418 ARUFOGVQOWGUHS-NTZNESFSSA-N 283.349 0.617 0 40 CCAB O=C(NCc1ccc2c(c1)OCO2)c1cccc[n+]1[O-] 46085440 OQQGMJZSTMDOBE-UHFFFAOYSA-N 272.260 0.979 0 40 CCAB O=C(COc1ccccc1F)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468955 XTDHWPUKYDOJOS-CKYFFXLPSA-N 283.299 0.453 0 40 CCAB C[C@@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CCN1 85340230 GVKGSTABDLMCEJ-ZWNOBZJWSA-N 262.309 0.647 0 40 CCAB Cc1nnc(NC(=O)c2ccn3nnnc3c2)s1 94993116 UUYHTNPMUXWHME-UHFFFAOYSA-N 261.270 0.537 0 40 CCAB C[C@@H](N1CCN(S(C)(=O)=O)CC1)C(F)(F)F 98018575 VYTJPXRQWXJDBJ-SSDOTTSWSA-N 260.281 0.514 0 40 CCAB CN1CC[C@@]2(CCCN(S(=O)(=O)C3CC3)C2)C1=O 96223825 UUBMLYFYNIQAKZ-GFCCVEGCSA-N 272.370 0.423 0 40 CCAB c1ncn(Cc2cnc3n2CCN([C@@H]2CCOC2)C3)n1 96201157 OFCUNGYDYXABHM-LLVKDONJSA-N 274.328 0.127 0 40 CCAB COC[C@@H]1CCOC12CN(C(=O)c1cnn(C)c1)C2 248166294 ZZWKSZKFCGALJI-NSHDSACASA-N 265.313 0.298 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(N)CO)cc1 242463594 DFKMVCJFEHZUEU-MCIONIFRSA-N 283.393 0.839 0 40 CCAB Cc1c[nH]c([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1 257231564 GHGMLSMKHGDFMV-SNVBAGLBSA-N 297.340 0.203 0 40 CCAB O=C(Cn1cnnn1)Nc1ccccc1-c1ccc(=O)[nH]n1 90614006 ZAEYYXLBLGVTHL-UHFFFAOYSA-N 297.278 0.062 0 40 CCAB O=C(N[C@H]1C=CS(=O)(=O)C1)OCCN1CCCCC1 575423607 OVQUTWOMCFXLOM-NSHDSACASA-N 288.369 0.509 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@@H]1O 585277286 HLRKCVOKAPKSNT-PELKAZGASA-N 298.289 0.534 0 40 CCAB O=C(Cc1cccnc1)N1CCN(c2cccnc2)C(=O)C1 585150184 IRSZKVOXLHFFSD-UHFFFAOYSA-N 296.330 0.895 0 40 CCAB CO[C@H]1CN(Cc2ncccc2F)C[C@H]1CC(N)=O 585276764 INROJSTWYABQOR-SKDRFNHKSA-N 267.304 0.543 0 40 CCAB O=C(NCCN1CCOCC1)N1CCO[C@H]2CCC[C@H]21 54540312 INJIKXMLVUJCTP-OLZOCXBDSA-N 283.372 0.282 0 40 CCAB Cc1cc(N2CCN(Cc3noc(C)n3)CC2)ncn1 301257142 FXRJEKSRSVLGDG-UHFFFAOYSA-N 274.328 0.799 0 40 CCAB COC[C@@H](O)CN(C)C[C@@H](O)c1cccc(F)c1 195530858 QYRDPUZFLMJLPS-QWHCGFSZSA-N 257.305 0.798 0 40 CCAB COCC[C@](C)(O)CNC(=O)C(=O)Nc1ccccc1 172343701 DPMNVBDMEJFYIX-AWEZNQCLSA-N 280.324 0.529 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)C[C@@H](C)c1c(C)noc1C 1548448024 GDAKCPFNWVSDNX-JFUSQASVSA-N 281.356 0.888 0 40 CCAB COc1ccc([C@@H]2NC(=O)N=C3NC(=O)N[C@H]32)cc1 5513966 DOYPDDPXMWLCFS-IUCAKERBSA-N 260.253 0.539 0 40 CCAB CN1CCN(NC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1 5245559 MLROMJDJCVCART-CABCVRRESA-N 295.383 0.387 0 40 CCAB CCS[C@H]1[C@@H](O)[C@@H](n2cnc3cncnc32)O[C@@H]1CO 5743129 LPTIJKYPZLHPJZ-BFLSOPEQSA-N 296.352 0.199 0 40 CCAB CCCc1cc(CNC(=O)c2cccn3nnnc23)on1 19525443 JZNBSUBSLPNVMT-UHFFFAOYSA-N 286.295 0.995 0 40 CCAB Cc1cccc(NC(=O)C2C(=O)N(C)C(=O)N(C)C2=O)c1 100326362 HEHHGAYPLHBPFB-UHFFFAOYSA-N 289.291 0.600 0 40 CCAB CNC(=O)C(=O)NCC1CCN(c2cccnc2)CC1 225656524 AWIBVQVMJIKPCH-UHFFFAOYSA-N 276.340 0.160 0 40 CCAB Cn1ccc2ccn(CCC(=O)N3CCC3)c(=O)c21 1888906479 NWJZAIRGYDVVQM-UHFFFAOYSA-N 259.309 0.962 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C1 13598461 ASCWPLGREFNBDI-IUCAKERBSA-N 296.396 0.949 0 40 CCAB O=C(NC1CCC1)[C@H]1C[C@@]12CCN(C(=O)c1cc[nH]n1)C2 1565549880 HSSTXKHDGGGFAD-IAQYHMDHSA-N 288.351 0.931 0 40 CCAB COc1cccc(CC(=O)NCCN2C(=O)COC2=O)c1 575615190 CIVPENPMCUYBNB-UHFFFAOYSA-N 292.291 0.333 0 40 CCAB CN1c2ccccc2[C@@H]2C(=O)N(C[C@@H]3CNC=N3)CC[C@H]21 245190523 NLTSRERDVMFSQD-GLQYFDAESA-N 284.363 0.821 0 40 CCAB NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 13013036 BHOKTYCNSCTRTD-JTQLQIEISA-N 254.311 0.325 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1cccc(O)c1 40267404 VMOARLGNUFRKLS-GFCCVEGCSA-N 291.351 0.931 0 40 CCAB NS(=O)(=O)c1ccccc1I 162127 JKHHRSIUFVAEOY-UHFFFAOYSA-N 283.090 0.939 0 40 CCAB CNC(=O)c1ccc(C)c(NC(=O)COCCOC)c1 31921130 WWXVIFBCEYJJOJ-UHFFFAOYSA-N 280.324 0.956 0 40 CCAB C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1 32633539 NRXHKOAIQWHHFF-LLVKDONJSA-N 287.319 0.424 0 40 CCAB COc1ccc(CN2C(=O)CC(=O)NC2=S)cc1 368809 URDDEVYGSIYQHB-UHFFFAOYSA-N 264.306 0.829 0 40 CCAB CCO[C@@H]1C[C@@H]1C(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1 76052426 MIQXGSLCAFRIKM-IGQOVBAYSA-N 282.384 0.591 0 40 CCAB C[C@@H](CNS(=O)(=O)N(C)C)N1CCc2ccccc21 46803035 DLIDCVSACCYOCP-NSHDSACASA-N 283.397 0.834 0 40 CCAB C=Cn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C 493930 ZXLYNJYRRNGEBK-UHFFFAOYSA-N 263.301 0.370 0 40 CCAB O=C(NCCOc1ccc(F)cc1)N1CCNCC1 41384871 XIAREGQCUJDUKG-UHFFFAOYSA-N 267.304 0.819 0 40 CCAB CCOC(=O)C1CCN(c2ncccc2C(N)=O)CC1 22976884 WVUCUZJKMNOENW-UHFFFAOYSA-N 277.324 0.960 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCN1CCOCC1 170367664 PNYYCUMPWNVFKM-CHWSQXEVSA-N 297.399 0.130 0 40 CCAB Cc1cccc(S(=O)(=O)NCCOCCO)c1 52925335 UZEWFWKZBQQCHC-UHFFFAOYSA-N 259.327 0.282 0 40 CCAB COC(=O)N1[C@H](C)[C@@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)O 102867606 QAOKJXBCIUHDPZ-WUNNTHRKSA-N 269.253 0.413 0 40 CCAB CC(=O)Nc1cc(NCC(=O)N2CCNC2=O)ccc1F 24365707 BCXPLBJAVFXDHI-UHFFFAOYSA-N 294.286 0.748 0 40 CCAB CC[C@H](N)C(=O)Nc1cccc(S(C)(=O)=O)c1 37764095 ROWQBSWYRHRPEN-JTQLQIEISA-N 256.327 0.766 0 40 CCAB C[C@@H](NC(N)=O)C(=O)NCCc1ccc(F)cc1 25259504 ZPFLDVVUSNFCFJ-MRVPVSSYSA-N 253.277 0.541 0 40 CCAB O=S(=O)(C[C@H]1CCOC1)N1CCC[C@@H]1Cn1ccnc1 107057114 IRSMCIFKUXICDF-QWHCGFSZSA-N 299.396 0.714 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)CN1CSCC1=O 35162803 XCIHJTXUJJGIEC-VIFPVBQESA-N 288.369 0.223 0 40 CCAB CCOc1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cn1 44874350 PSJYMKIJWGDWPX-CYBMUJFWSA-N 298.364 0.787 0 40 CCAB COCCN(C1CC1)S(=O)(=O)c1cnn(C)c1 44944850 MXTSCMSOHRLWEI-UHFFFAOYSA-N 259.331 0.220 0 40 CCAB COCC[C@@H](NC(=O)[C@@H]1COc2ccccc21)C(=O)O 70391153 ZXJAZWVHGIQRIG-GHMZBOCLSA-N 279.292 0.769 0 40 CCAB CN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)C1CC1 23172730 HOZOIVFZYNJBHI-UHFFFAOYSA-N 283.353 0.367 0 40 CCAB Cc1cccn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1=O 49751751 JXYMLSVSQZYPRN-TXEJJXNPSA-N 264.325 0.793 0 40 CCAB CN1C[C@@H](c2n[nH]c(=O)n2Cc2ccco2)CC1=O 65468523 GKGASEZGTXJUJG-QMMMGPOBSA-N 262.269 0.158 0 40 CCAB COC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 14122530 IROMHNAGIPNIDS-UHFFFAOYSA-N 298.364 0.166 0 40 CCAB Cc1cccc(OC[C@@H](O)CNC(=O)c2cc[nH]n2)c1 66322414 PHFKZBWCQVUIBV-NSHDSACASA-N 275.308 0.888 0 40 CCAB O=C(Nc1ccccc1)c1nc(Cn2cncn2)n[nH]1 5769499 YUEYNGCSXFERPR-UHFFFAOYSA-N 269.268 0.697 0 40 CCAB Cc1cc(NC(=O)C(=O)NCc2cccnc2)no1 9303734 YKTOBKCLQWYJAD-UHFFFAOYSA-N 260.253 0.633 0 40 CCAB C[C@@H](O)[C@@H](NC(=O)c1ccccc1Cl)C(=O)O 4992569 RCUHLDWTVRKYER-HZGVNTEJSA-N 257.673 0.904 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCS(=O)(=O)CCC(N)=O)C1 15257997 UVPUMSKUDVWGME-PHIMTYICSA-N 276.402 0.255 0 40 CCAB O=C(N[C@@H](CO)C(=O)O)c1cccc(Br)c1 19489045 GZDCHOSSDQRVNM-QMMMGPOBSA-N 288.097 0.624 0 40 CCAB in-vitro COC(=O)CCCNC(=O)[C@H]1CCCN1C1CCOCC1 83884743 CQNNIBUIANNFDD-CYBMUJFWSA-N 298.383 0.699 0 40 CCAB CNC(=O)[C@H]1CCCN(C(=O)N[C@@H](C)c2cnn(C)c2)C1 74475865 HBSXIMHXRCWVOK-QWRGUYRKSA-N 293.371 0.649 0 40 CCAB Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)[nH]c(=O)n1 75120898 CNWZEOHVUJXEBB-UHFFFAOYSA-N 288.307 0.313 0 40 CCAB NC(=O)[C@@H]1CCC[C@H]1NC(=O)c1ccnc(F)c1 89884779 UCAMDDBQMFSMPO-RKDXNWHRSA-N 251.261 0.605 0 40 CCAB O=C(C1CNC1)N1CCOC[C@@H](Cc2ccccn2)C1 72388162 LBCMCTZCISAGOS-LBPRGKRZSA-N 275.352 0.319 0 40 CCAB CC[C@H]1C[C@H](C(=O)NC(C)(C)CC(N)=O)CCO1 184607025 SJQMZKLWKIGHGF-ZJUUUORDSA-N 256.346 0.962 0 40 CCAB CC(C)(C)OC(=O)NC[C@@H]1CCN(CC(=O)O)C1 79410398 RIVQSUHFJYLXDU-VIFPVBQESA-N 258.318 0.918 0 40 CCAB CCN1CCC[C@@H](NC(=O)N2CC(=O)N(CC)C2)C1 189979743 BDRKVIBCOBZFLT-LLVKDONJSA-N 268.361 0.302 0 40 CCAB CC(C)(C)OC(=S)N[C@H]1CCS(=O)(=O)C1 40166210 OEKPIVWTNIDKNX-ZETCQYMHSA-N 251.373 0.863 0 40 CCAB COc1ccc([C@H]2CC(=O)N=C3NNC(N)=C32)cc1 136203867 NSEIXKQDOUHTMH-SECBINFHSA-N 258.281 0.386 0 40 CCAB CCn1cnnc1CNC(=O)[C@@H](NC(C)=O)C1CCCC1 47021687 UWJNVHCHCRLTOC-ZDUSSCGKSA-N 293.371 0.609 0 40 CCAB CN(C)C(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1ccncc1 96055700 QOFPNTWXFVYOJO-QWHCGFSZSA-N 288.351 0.938 0 40 CCAB O=C(O)[C@H]1CCCN(c2cc(-n3cccn3)ncn2)C1 96024190 UZMIOMBPTDFTQY-JTQLQIEISA-N 273.296 0.963 0 40 CCAB CN(C)Cc1noc2c1CN(C(=O)c1cnccn1)CC2 96084813 YZEIKYZCANXURP-UHFFFAOYSA-N 287.323 0.725 0 40 CCAB CCN(CCNC(=O)C(=O)Nc1cccnc1)C1CC1 96410744 CYQRRCNJIMTHNX-UHFFFAOYSA-N 276.340 0.621 0 40 CCAB OCCN1CCCn2cnc(CNc3ncccn3)c2C1 96084688 RAIFEYOAPUTAMV-UHFFFAOYSA-N 288.355 0.483 0 40 CCAB COc1ncccc1CN1CCC2(CC1)CNC(=O)CO2 96201330 XJCCLNXQFCWZEV-UHFFFAOYSA-N 291.351 0.571 0 40 CCAB Cc1cc(C(=O)N[C@@]2(C(=O)O)CCSC2)on1 43508580 WRNXWANMBHOASO-JTQLQIEISA-N 256.283 0.673 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(CN)CO 252514581 CWZBZKGEOPPSMZ-UTUOFQBUSA-N 273.329 0.274 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)c1cncnc1 257229486 FYHMMWCXKBDOFL-JHJVBQTASA-N 287.323 0.558 0 40 CCAB Cc1cccnc1CN1CC[C@H]2OCC(=O)N[C@H]2C1 257319387 VSFPKCDMKLRBOM-QWHCGFSZSA-N 261.325 0.479 0 40 CCAB COCc1ccccc1S(=O)(=O)N[C@@H](C)C(=O)O 262484867 WIUXTTZCOGESQJ-QMMMGPOBSA-N 273.310 0.584 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2C(=O)C2CC(O)C2)N1CC1CC1 585107673 QGRIXRHXPORLTB-FIYWTHMPSA-N 278.352 0.369 0 40 CCAB COc1ccccc1C(=O)N1CC[C@@](O)(CN(C)C)C1 585178736 ZXCXMGSMVKUOSM-OAHLLOKOSA-N 278.352 0.834 0 40 CCAB C[C@H](C(=O)Nc1nccs1)n1ncccc1=O 585201046 VPZITVYHROTZAL-SSDOTTSWSA-N 250.283 0.900 0 40 CCAB Cc1nnc(CNC(=O)[C@H]2CCc3[nH]cnc3C2)o1 225511310 ATTGHUSMYOXFCJ-QMMMGPOBSA-N 261.285 0.522 0 40 CCAB C[C@@H](NC(=O)C[C@H](NCCO)C(=O)O)c1ccccc1 16737538 QLNSYTMSXJSFRR-PWSUYJOCSA-N 280.324 0.289 0 40 CCAB CCCNC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102698652 BGNPXKFOXDTBIW-NXEZZACHSA-N 250.298 0.464 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)Cc2cccc(C)n2)[C@@H]1O 643585346 BCWYRBOVBUILBQ-KYOSRNDESA-N 294.351 0.071 0 40 CCAB CN(C)S(=O)(=O)Nc1cnn(C[C@H]2CCCCO2)c1 390827773 KBFCRFULCSKKKL-LLVKDONJSA-N 288.373 0.671 0 40 CCAB COC(CNC(=O)C(=O)Nc1cc(C)ccc1F)OC 1889061978 JYTBXHXPHUWEFA-UHFFFAOYSA-N 284.287 0.808 0 40 CCAB Cc1oncc1CN1CCO[C@@H](C(=O)N2CCCC2)C1 1889099220 YOVHJDLEVOVVLX-CYBMUJFWSA-N 279.340 0.806 0 40 CCAB C[C@@H](C(=O)NCc1ccco1)N1CCN(C)CC1 19624595 KDHSLKRMSXNJFZ-NSHDSACASA-N 251.330 0.532 0 40 CCAB O=C(NCCOC[C@H]1CCCO1)[C@H]1CCCNC1 155970376 SCYGLBDBWCWMQL-NWDGAFQWSA-N 256.346 0.298 0 40 CCAB C[C@@H]1CN(c2ncnc3c2nc(O)n3C)C[C@@H](C)O1 2086934957 JHOLUGUZLUJSSO-HTQZYQBOSA-N 263.301 0.683 0 40 CCAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 67659 XQMRTOHPXYYRQT-BKUVIOGVSA-N 285.255 0.828 0 40 CCAB COc1nc(N2CCOCC2)nc(-n2cccc2)n1 108057 NGLCJCLFLUWKGH-UHFFFAOYSA-N 261.285 0.508 0 40 CCAB O=C1NC2(CCNCC2)NN1c1cccc(F)c1 582468973 ZGXHWBVMNNCBJV-UHFFFAOYSA-N 250.277 0.940 0 40 CCAB CC(C)N1CCC(N2C(=O)[C@@H](C)NC2=S)CC1 15569850 NRZPALIYPTYFKC-SECBINFHSA-N 255.387 0.964 0 40 CCAB CCN1C(=O)C(=O)N(Cc2csc(NC(C)=O)n2)C1=O 40050499 RWWTUSGLIIGKRK-UHFFFAOYSA-N 296.308 0.412 0 40 CCAB CCCCN1C(=O)NC(=O)/C(=C(/CC)NCCO)C1=O 20326324 WESQHMHLVBPQLI-MDZDMXLPSA-N 283.328 0.111 0 40 CCAB CS(=O)(=O)CC[C@@H](N)c1nc(-c2ccccn2)no1 21519053 JXYMAKLKAHTOSW-MRVPVSSYSA-N 282.325 0.566 0 40 CCAB C[C@@H](CCCN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O 1437955 GQWVSMZIXHLFQM-JTQLQIEISA-N 276.292 0.253 0 40 CCAB CCOC(=O)CCOc1cccc(N(CCO)CCO)c1 1672698 OLXGSADHEBEFGA-UHFFFAOYSA-N 297.351 0.810 0 40 CCAB CCC(=O)O[C@@H](C)CNC(=O)[C@@H](C)OC(=O)CC 1871162 IEWDYQYUJMJRIA-DTWKUNHWSA-N 259.302 0.786 0 40 CCAB O=C1N=C(O)C[C@H]1SC(=S)N1CCOCC1 2031807 QMZWZXUBTQCLDS-ZCFIWIBFSA-N 260.340 0.592 0 40 CCAB CC1(C)O[C@@H]2O[C@@H](C(=O)O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 4247198 HDDAMQVWECBJLO-CSEVWPSDSA-N 274.269 0.468 0 40 CCAB O=C(O)CSCC(=O)Nc1ccc(-n2cnnn2)cc1 2743810 NOSMELCFNPQABH-UHFFFAOYSA-N 293.308 0.419 0 40 CCAB O=C(Nc1nc[nH]n1)c1ccc(N2CCOCC2)nc1 23141195 CZZRNDDADZFTLG-UHFFFAOYSA-N 274.284 0.289 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)NCC(C)C)c1 28493328 QEWJJICHSZGADB-UHFFFAOYSA-N 270.354 0.981 0 40 CCAB O=S1(=O)C[C@@H](Nc2cccc3cccnc23)[C@@H](O)C1 1423433 QAWKUZGCLXNIGF-NEPJUHHUSA-N 278.333 0.805 0 40 CCAB Cn1c(=O)c2nc([C@@H]3C[C@H]4C=C[C@H]3C4)[nH]c2n(C)c1=O 104077281 DHCFSHMXNMARAU-XHNCKOQMSA-N 272.308 0.640 0 40 CCAB CN(Cc1ccco1)C(=O)N[C@@H]1CCS(=O)(=O)C1 48278619 MLVWFXIOFDDZLR-SECBINFHSA-N 272.326 0.608 0 40 CCAB CCONC(=O)NCc1ccc(S(N)(=O)=O)cc1 11608564 AFLXFUYOPWJATL-UHFFFAOYSA-N 273.314 0.085 0 40 CCAB CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)O 4218289 YVZWIGYDBXKHQF-JTQLQIEISA-N 285.321 0.304 0 40 CCAB in-vitro Cc1cc(O)n2nc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)nc2n1 13715265 HTGFVSQWLFDGFR-IUCAKERBSA-N 299.290 0.594 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2cc(-c3ccco3)on2)CCO1 49864794 LUULZKRRUSQESH-NSHDSACASA-N 292.247 0.860 0 40 CCAB CN(C)S(=O)(=O)N(Cc1cccnc1)C1CC1 65550682 VOLSOPMRSHKQPK-UHFFFAOYSA-N 255.343 0.852 0 40 CCAB Cc1[nH]c(=S)[nH]c(=O)c1CCC(=O)N1CCOCC1 14135818 NAVUWWCCGAIYHF-UHFFFAOYSA-N 283.353 0.532 0 40 CCAB O=C1NC(=O)[C@H](Cc2nc(-c3ccc(F)c(F)c3)no2)N1 96005591 JNFYGODIISNXEM-QMMMGPOBSA-N 294.217 0.765 0 40 CCAB CCN(CC)C(=O)[C@H](C)NC(=O)NC[C@H]1CCCO1 70036970 HDVONIYTWOQBKT-WDEREUQCSA-N 271.361 0.722 0 40 CCAB O=S1(=O)Nc2ccccc2CN1[C@@H]1CCCNC1 83351182 HNWXPZGQJIPYCQ-LLVKDONJSA-N 267.354 0.911 0 40 CCAB O=C(O)c1c[nH]c2c(-c3ccccc3)c(=O)[nH]n2c1=O 72324025 KFCXUPCKRPYCOI-UHFFFAOYSA-N 271.232 0.681 0 40 CCAB C[C@@H](O)CN1CCN(C[C@H](O)COCc2ccco2)CC1 71847292 HKJSFHJOHDDRBS-KGLIPLIRSA-N 298.383 0.156 0 40 CCAB CCN(CC)S(=O)(=O)NC[C@H](CC(C)C)C(=O)OC 71924107 RJYHFMZVXZUFTB-NSHDSACASA-N 294.417 0.998 0 40 CCAB CC[C@](C)(NC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)O 94218838 YWHAIWOXLUDWMM-AWEZNQCLSA-N 289.291 0.906 0 40 CCAB COCCNC(=O)N(C)[C@@H](C)[C@H](C)S(C)(=O)=O 84139580 UFSFBXIMDOLSTA-IUCAKERBSA-N 266.363 0.096 0 40 CCAB O=C1NC(=O)[C@]2(CCN(C(=O)[C@@H]3CCc4ccccc43)C2)N1 72290748 NWJSLPOCXGNRBO-MLGOLLRUSA-N 299.330 0.527 0 40 CCAB CC1CCC(NC(=O)C(=O)NCCN2CCOCC2)CC1 408706807 DYIKOJUYWIPXJJ-UHFFFAOYSA-N 297.399 0.130 0 40 CCAB O=C(CNS(=O)(=O)c1cc(F)cc(F)c1)NC1CC1 9219197 YHVJCVNFNSSUGP-UHFFFAOYSA-N 290.291 0.522 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)O 218530390 MJMSROPJBIXBPJ-YWVKMMECSA-N 289.740 0.633 0 40 CCAB NC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC(O)CC1 33040085 FHWXOUVWUJWMHW-GFCCVEGCSA-N 277.324 0.379 0 40 CCAB O=C(NC1CC1)N1CCC(CN2CCOCC2)CC1 36190709 JHHKVYSMKVALQH-UHFFFAOYSA-N 267.373 0.903 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)C2CCCC2)CCO1 72379274 QLVUAIOOGGUQLD-CYBMUJFWSA-N 254.330 0.540 0 40 CCAB COc1ccc(CN2CCNC[C@@H]2C(=O)O)cc1 75191836 SEWRJDJUGVWBQS-GFCCVEGCSA-N 250.298 0.554 0 40 CCAB C[C@H](N)C(=O)N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 79391206 STZHUWMHSRLZJC-UWVGGRQHSA-N 271.361 0.801 0 40 CCAB O[C@@H]1COC[C@H]1N1CCN(c2ccccc2F)CC1 340277546 IZGBSUYNLKWZHT-ZIAGYGMSSA-N 266.316 0.707 0 40 CCAB Cn1cc2c(n1)[C@@H](CNC(=O)N1CCCC1)OCC2 96092550 WFYZETMWVZYKNM-LLVKDONJSA-N 264.329 0.839 0 40 CCAB CC[C@@H]1COCCN1C(=O)CNC(=O)c1ccoc1C 96455176 VTHZVFKXAKYJSO-LLVKDONJSA-N 280.324 0.955 0 40 CCAB O=C(Cc1cccnc1)N1CCOC[C@@H]1c1ccn[nH]1 257286308 PLCBEJDSBGTOAI-CYBMUJFWSA-N 272.308 0.947 0 40 CCAB CC(C)N1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1 257309321 UAMHEUQWODQPLB-ZWNOBZJWSA-N 267.329 0.355 0 40 CCAB Cc1ocnc1C(=O)N1CCO[C@H](c2nccnc2N)C1 257242271 IBSXQBPZALYUJJ-VIFPVBQESA-N 289.295 0.569 0 40 CCAB O=C(O)Cn1ccc(N2C(=O)c3ccccc3C2=O)n1 616581031 JTUZXACTSIKEJD-UHFFFAOYSA-N 271.232 0.768 0 40 CCAB CCS(=O)(=O)NCC(=O)N1CC(C2CCCCC2)C1 568314730 JVERSMVLYCIVEQ-UHFFFAOYSA-N 288.413 0.964 0 40 CCAB CN(C)C(=O)[C@@H]1CN(C(=O)C2CCC2)Cc2ccnn21 575403489 FUBFCWSOVAOUCU-LBPRGKRZSA-N 276.340 0.655 0 40 CCAB CCn1cc(C(=O)N2CCC[C@]2(COC)CC(N)=O)cn1 585276629 GRUXOAXHXOTXOV-CQSZACIVSA-N 294.355 0.400 0 40 CCAB Cc1cc(C(=O)NCCn2nc3c(cc2=O)CCC3)no1 585150488 OAVUSCOXMWBCOJ-UHFFFAOYSA-N 288.307 0.458 0 40 CCAB CCN1CCc2oc(C(=O)N[C@H](C)COC)nc2C1 585112579 RLAFNPRPYGYBPX-SECBINFHSA-N 267.329 0.817 0 40 CCAB O=C(C1CCC1)N1CCN(CCn2cccn2)CC1 62022024 URGSFEQNTCUXMJ-UHFFFAOYSA-N 262.357 0.827 0 40 CCAB Cc1nccc([C@@H]2CN(S(C)(=O)=O)CCO2)n1 72381717 XVMOEBXJGMMTCG-JTQLQIEISA-N 257.315 0.118 0 40 CCAB Cn1ncnc1CCNC(=O)c1cccnc1S 88204860 REAXWQOWILKAGE-UHFFFAOYSA-N 263.326 0.471 0 40 CCAB Cc1cnc(S(=O)(=O)CCCc2cn[nH]c2)nc1 91576170 NLXFFQIAOCIDBC-UHFFFAOYSA-N 266.326 0.915 0 40 CCAB O=C(O)[C@@H]1[C@@H](C(=O)NN2CCOCC2)[C@H]2C=C[C@H]1CC2 102590121 FZGXONSIECFBAS-BJDJZHNGSA-N 280.324 0.263 0 40 CCAB CC(=O)N[C@H](COC(C)=O)C(=O)NCc1ccccc1 118629551 KQGUKRMTHAVMFN-CYBMUJFWSA-N 278.308 0.371 0 40 CCAB in-vitro CN(C)c1ccc(NC(=O)C(=O)NC[C@H]2CCCO2)cc1 5251580 GDRZLQZKNXIOFU-CYBMUJFWSA-N 291.351 0.986 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@]2(C)C(=O)N(C)C)n1 19746515 QPKMXRZEXAKHTC-CQSZACIVSA-N 278.356 0.986 0 40 CCAB O=C(O[C@@H]1C[C@@H]2N[C@H](C1)[C@H]1O[C@@H]21)[C@H](CO)c1ccccc1 256640759 MOYZEMOPQDTDHA-JSLGZRHDSA-N 289.331 0.576 0 40 CCAB biogenic,in-vitro CC(=O)N1CCC(NC[C@@H]2[C@@H](C)C[C@H]3NC(=O)C[C@H]32)CC1 1775964428 SRDAMEHIVGTMOH-BSLXNSKLSA-N 293.411 0.748 0 40 CCAB biogenic,in-vitro CC1(C)C(=O)NCCN1C(=O)c1ccc2c(c1)OCO2 12234798 VJSOXYSQNVLITI-UHFFFAOYSA-N 276.292 0.766 0 40 CCAB Nc1cc(C(=O)O)ccc1NCCN1CCOCC1 37930576 QYWDPUUIBYNREO-UHFFFAOYSA-N 265.313 0.711 0 40 CCAB COCc1cccc(CNC(=O)[C@H]2C[C@H](O)CN2)c1 38011002 DDHBGFATWPTVMP-QWHCGFSZSA-N 264.325 0.172 0 40 CCAB O=C(c1ncccn1)N1CC[C@H](O)[C@]2(CCCO2)C1 2037823856 VBAPSNQLMWMLAM-GWCFXTLKSA-N 263.297 0.233 0 40 CCAB CC(=O)NCCNC(=O)NC[C@@H]1COc2ccccc2O1 30988682 JGNPTWWTXIDCOG-LLVKDONJSA-N 293.323 0.262 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCCCC1 102402754 VLOQFVLEESKUHQ-TXEJJXNPSA-N 276.336 0.950 0 40 CCAB COc1ccc(C(=O)[C@H](C)[C@@H](O)C(=O)O)c(O)c1C 1583386 UFSQCGBVBLVMJT-JVXZTZIISA-N 268.265 0.974 0 40 CCAB CCn1cc(NC(=O)c2c(C)nn(C)c2C)c(C(N)=O)n1 2782299 DVSNJMALQMMBOV-UHFFFAOYSA-N 290.327 0.605 0 40 CCAB C[C@H](NS(=O)(=O)c1c(F)cccc1F)C(=O)O 37406103 DFZCBCHFKIKESI-YFKPBYRVSA-N 265.237 0.716 0 40 CCAB CN(C)C(=O)C1CCN(c2ncnc3c2cnn3C)CC1 54845663 GIUNIAKJBFYDRR-UHFFFAOYSA-N 288.355 0.668 0 40 CCAB C[C@H](Cn1cncn1)NS(=O)(=O)N(C)[C@H](C)C1CC1 106793968 JQFPTNZOCKSQBM-NXEZZACHSA-N 287.389 0.231 0 40 CCAB CCn1cc(Cl)c(C(=O)N2CCN(C)CC2)n1 28305599 ZAROMHFOBWSVTH-UHFFFAOYSA-N 256.737 0.944 0 40 CCAB CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)c1ccn(C)n1)C2 108534730 XAAMYSSKJNNYOB-IAQYHMDHSA-N 290.367 0.799 0 40 CCAB COCCCNC(=O)CN(C)Cc1nnc(C2CC2)o1 58161134 SUGGLQHSXAWMGH-UHFFFAOYSA-N 282.344 0.532 0 40 CCAB COC(=O)c1ccc(F)c(NCC(=O)NC(N)=O)c1 58213068 GYSIOVXRZGNNOE-UHFFFAOYSA-N 269.232 0.219 0 40 CCAB Cn1cc(CCNC[C@H]2CNc3ccnn3C2)cn1 58294391 ITKLLGKXMVCCBQ-LBPRGKRZSA-N 260.345 0.491 0 40 CCAB CC(C)[C@@H](CNC(=O)[C@@H](C)n1cncn1)N1CCOCC1 44908926 BGNKVFQDFPKYQP-CHWSQXEVSA-N 295.387 0.312 0 40 CCAB O=C(Nc1cccnc1)C(=O)N[C@H](CO)Cc1ccccc1 13684436 ZDXWNYSDIBMXCI-AWEZNQCLSA-N 299.330 0.740 0 40 CCAB CC[C@@H](C)NC(=O)CN1C(=O)CS/C1=C\C(=O)OC 14082946 YPKCNKMBZDAAAC-SOUAVXJDSA-N 286.353 0.491 0 40 CCAB CCNC(=O)CCc1ccc(S(=O)(=O)NC)cc1 69526439 BXWUDUGTHIVKMR-UHFFFAOYSA-N 270.354 0.663 0 40 CCAB O=C([C@@H]1CO[C@@H]2CCNC[C@@H]2C1)N1CCCCO1 306143385 YAVSPRKFEGCDEW-SDDRHHMPSA-N 254.330 0.555 0 40 CCAB NC(=O)c1c[nH]nc1S(=O)(=O)Nc1ccc(F)cc1 67245509 LTHHIWVSYVUTIA-UHFFFAOYSA-N 284.272 0.449 0 40 CCAB CCCn1nnnc1COc1ccc(C(N)=O)cc1 7467536 GZZXILNNRJIBQX-UHFFFAOYSA-N 261.285 0.761 0 40 CCAB CC(C)(C)OC(=O)N1Cc2nc(N)[nH]c(=O)c2C1 66347157 JHRXQHJAKLHVSJ-UHFFFAOYSA-N 252.274 0.603 0 40 CCAB C[C@H](Cn1cccn1)N[C@H](C)C(=O)NCC(F)(F)F 69349829 XGRHBMJVALNUIB-RKDXNWHRSA-N 278.278 0.928 0 40 CCAB CCCNC(=O)C(=O)Nc1c(O)[nH]c2ccccc2c1=O 17027971 ACLXFZDQMGVXBP-UHFFFAOYSA-N 289.291 0.698 0 40 CCAB CC(=O)N1CCN(C(=O)CCNc2ncccc2F)CC1 84486262 XMKPWRVABXXXDL-UHFFFAOYSA-N 294.330 0.713 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccc(Cl)s2)CCO1 97081855 WFTGLCBQEZINCD-ZETCQYMHSA-N 288.756 0.989 0 40 CCAB CC(C)(CNC(=O)CO)N1CCc2ccccc2C1 95451469 PGYJHJNIORSHTM-UHFFFAOYSA-N 262.353 0.932 0 40 CCAB CN1C(=O)C[C@@H](Nc2ncncc2Br)C1=O 85466050 JIXHNCISZYIMEG-ZCFIWIBFSA-N 285.101 0.408 0 40 CCAB COCCN1CCC(CNC(=O)c2cccnc2O)CC1 89414461 DLYMGPHANZPWBH-UHFFFAOYSA-N 293.367 0.875 0 40 CCAB COc1c(Cl)cncc1S(=O)(=O)N1CCOCC1 72210771 JXJQVTJWOOCENY-UHFFFAOYSA-N 292.744 0.765 0 40 CCAB CC(=O)N1CCN(CC(=O)N2CCc3ccccc32)CC1 78822927 HWOWXJWZZLOJSI-UHFFFAOYSA-N 287.363 0.740 0 40 CCAB COCCS(=O)(=O)c1ccc(OCC(=O)O)c(C)c1 218303590 OMBDRSIYDFRCBX-UHFFFAOYSA-N 288.321 0.879 0 40 CCAB CCO[C@@H]1C[C@@](CO)(NC(=O)CN(C)C)C1(C)C 188896693 PETQQZRNCUOQPW-MFKMUULPSA-N 258.362 0.230 0 40 CCAB O=C(O)C[C@@H]1NC(=S)N(CCc2ccccc2)C1=O 225783889 AURRDJOYJDQNCD-JTQLQIEISA-N 278.333 0.789 0 40 CCAB COc1ccc(N2C[C@H](C(N)=O)CC2=O)c(OC)c1 45952911 DWVXPWUIVPUUKB-MRVPVSSYSA-N 264.281 0.542 0 40 CCAB C1CCN(CCOCc2nnn3c2CNCCC3)C1 96258989 VBPLTDQLONSXLJ-UHFFFAOYSA-N 265.361 0.384 0 40 CCAB CN1C(=O)[C@]2(C[C@H]2C(=O)NCCO)c2ccccc21 96243444 SIOALRDYQPAAGH-IINYFYTJSA-N 260.293 0.029 0 40 CCAB Cc1nnn2c1COC[C@@H](CNC(=O)c1ccc[nH]1)C2 96199339 XRMMUFBTYNRQAR-JTQLQIEISA-N 275.312 0.491 0 40 CCAB CN(C(=O)Cc1cccnc1)[C@@H]1CCCC[C@@H](O)[C@@H]1O 257326860 WYXZLTPVTSMNCU-UMVBOHGHSA-N 278.352 0.747 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCc2nnc(C(C)C)o2)[C@H]1O 257266555 MDNAHAMEOZXHBO-GIPNMCIBSA-N 297.355 0.780 0 40 CCAB Cc1c(S(=O)(=O)N(C)CC(N)=O)c2ccccc2n1C 284044606 XHCOGYPKINKHLA-UHFFFAOYSA-N 295.364 0.593 0 40 CCAB Cc1ccc(OC[C@@]2(O)CN(C3COC3)CC[C@@H]2O)cc1 585282654 MDARIYFPTYISSA-HOTGVXAUSA-N 293.363 0.570 0 40 CCAB COc1c(C)cnc(CN(C)S(N)(=O)=O)c1C 58506761 LLKTZASMISRICZ-UHFFFAOYSA-N 259.331 0.342 0 40 CCAB CN1CC[C@@H](N(C)C[C@@H](O)COCc2ccccc2)C1=O 96415715 NWBUGNIKKVCQGA-HUUCEWRRSA-N 292.379 0.727 0 40 CCAB COCCN1C(=O)CCC[C@H]2CN(C3COC3)CC[C@H]21 1615162529 YQWYTUNNWWIJBV-GXTWGEPZSA-N 282.384 0.735 0 40 CCAB O[C@H](CNCCN1CCNCC1)Cc1ccccc1 19369418 DJLXQIOILSNPTO-HNNXBMFYSA-N 263.385 0.085 0 40 CCAB CC(/C=C/[C@@]1(O)[C@@]2(C)C[C@H](O)C[C@@]1(C)C(=O)O2)=C\C(=O)O 514288041 KHSCFCBRFOZSQO-RPGGGARFSA-N 296.319 0.781 0 40 CCAB biogenic,in-vitro COCCNC(=O)C1=NN(c2ccc(C)cc2)C(=O)CN1 32633252 OUHPBJIBMRNIRA-UHFFFAOYSA-N 290.323 0.007 0 40 CCAB CS(=O)(=O)NCc1cccc(N2CCCC2=O)c1 32444170 VLONQXDHOFRTAN-UHFFFAOYSA-N 268.338 0.863 0 40 CCAB Cc1c(CN2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)cnn1C 2037981077 SZVLAFPKZCCSPZ-KBPBESRZSA-N 292.383 0.408 0 40 CCAB CC(C)(C(=O)N[C@H]1CCC(=O)NC1=O)c1ccccc1 82261676 IKYZEUFVTBVYNO-NSHDSACASA-N 274.320 0.886 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)CN(C)C(C)C)C[C@@H]21 1177156748 NWXNDJBNSFCFLS-KBPBESRZSA-N 283.416 0.648 0 40 CCAB CC(C)NC(=O)[C@H](C)N1CCN(c2ncncc2F)CC1 2086865075 HQCDEVSTKHNOLX-NSHDSACASA-N 295.362 0.651 0 40 CCAB Cc1ccnc(N(C)C2CN(c3ccc4nncn4n3)C2)n1 585592902 XVBLKEPGPPOIBJ-UHFFFAOYSA-N 296.338 0.548 0 40 CCAB COc1ccc(N2C(=O)C[C@@H](NCCCO)C2=O)cc1 20057949 KNINRNFXFDTOFG-GFCCVEGCSA-N 278.308 0.299 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1cccnc1 40480559 YUVUHCJDIVCFGZ-SNVBAGLBSA-N 269.326 0.444 0 40 CCAB C[C@H](CO)NS(=O)(=O)c1ccc2c(c1)OCCO2 31870363 JADZUSCQISAXSY-MRVPVSSYSA-N 273.310 0.117 0 40 CCAB Cc1ccc(C(=O)NCCCNS(C)(=O)=O)cc1C 32769589 SJWQSBWFQQDARI-UHFFFAOYSA-N 284.381 0.973 0 40 CCAB CC[C@H](C(=O)NC)N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102384050 OBOVBPQQJZOOFN-HHHUOAJASA-N 276.336 0.708 0 40 CCAB CS(=O)(=O)c1nnnn1-c1ccccc1Cl 109245 USMNYAYMJDKOMU-UHFFFAOYSA-N 258.690 0.719 0 40 CCAB Cc1nn(CN2CCN(C(=O)N(C)C)CC2)c(=S)n1C 32923258 RMWLYHMXOZUALT-UHFFFAOYSA-N 298.416 0.516 0 40 CCAB Cc1ccc(F)cc1S(=O)(=O)N1CCNCC1 37376860 UUOURXDAWAJPKX-UHFFFAOYSA-N 258.318 0.728 0 40 CCAB COc1ccc(C(=O)CCN[C@@H](C(=O)O)[C@H](C)O)cc1 2840178 SAVRCBLOWUIBOG-TVQRCGJNSA-N 281.308 0.692 0 40 CCAB CCOC(=O)Cn1c(=O)n(CC(C)C)s/c1=N\C 103693362 IUYOXOVTSLUKEC-BENRWUELSA-N 273.358 0.461 0 40 CCAB CS(=O)(=O)NC(=O)c1cncc(Br)c1 42279933 CLCRSRJLGZLRTB-UHFFFAOYSA-N 279.115 0.534 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc(CN2CCCC2=O)cc1 42279437 LSMUGAWKLADBSV-UHFFFAOYSA-N 296.348 0.498 0 40 CCAB CC(C)CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1 61854874 TUDCRBWIZJAXIV-LBPRGKRZSA-N 267.373 0.455 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NCCCCO)cc1 3190355 RNNPBPVUMJGNJD-UHFFFAOYSA-N 286.353 0.696 0 40 CCAB CCCn1cc(NC(=O)[C@H]2C[C@@H]2C(=O)O)ccc1=O 37788546 CFXGHKWHIIOBKR-UWVGGRQHSA-N 264.281 0.918 0 40 CCAB CCc1ncncc1C(=O)N[C@H]1CCCCNC1=O 56978714 ZTWSBKVDAPQOIM-NSHDSACASA-N 262.313 0.438 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]1O2 107263022 IZXGJCJVQYMXBU-YNEHKIRRSA-N 261.325 0.417 0 40 CCAB COC[C@@H](C)NC(=O)N1CCN(c2ncccn2)CC1 48232020 HNADGYOLWZJUJT-LLVKDONJSA-N 279.344 0.343 0 40 CCAB COC(=O)c1cccc(OC[C@H](O)CNC[C@@H](C)O)c1 3348264 NWQQZKQLDFNCJV-ZYHUDNBSSA-N 283.324 0.183 0 40 CCAB C[C@H]1COCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12 44912688 HMFYOEFZTXJHRM-JTQLQIEISA-N 287.319 0.713 0 40 CCAB CC(C)[C@H](CNC(=O)[C@H](C)n1cncn1)N1CCOCC1 44908935 BGNKVFQDFPKYQP-STQMWFEESA-N 295.387 0.312 0 40 CCAB Cn1ccc(N2CCC[C@H](Nc3ncc(F)cn3)C2=O)n1 179061852 LTEWDIISBBWJEZ-JTQLQIEISA-N 290.302 0.957 0 40 CCAB COc1cc(Cl)c(NCC(=O)NC(N)=O)cc1OC 11099823 JJTMFLSQIMMJSK-UHFFFAOYSA-N 287.703 0.964 0 40 CCAB CN1C[C@H](C(=O)N2CCN(c3nccs3)CC2)CC1=O 28937760 JILMIBGVJKYWGP-SNVBAGLBSA-N 294.380 0.270 0 40 CCAB CC1(C)CC(NC(=O)CN2CSCC2=O)CC(C)(C)N1 48412192 JFCFQRBTXCGMBW-UHFFFAOYSA-N 299.440 0.945 0 40 CCAB COCC(=O)N[C@@H](CC(=O)O)c1ccc(OC)cc1 13187534 ZNYWUICAJPBJJZ-NSHDSACASA-N 267.281 0.974 0 40 CCAB NC(=O)CN1CCC[C@H](C(=O)NC2CCCCC2)C1 49442809 RWUCAAFREMRVKT-NSHDSACASA-N 267.373 0.633 0 40 CCAB CN1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O 4276263 PHLWPVNOPFYDKD-SSDOTTSWSA-N 266.278 0.629 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CC[C@@H]2CCCO2)CCO1 49871579 QZOCOBUWRQYXRB-UWVGGRQHSA-N 257.286 0.258 0 40 CCAB CCCCCN(C)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 8844136 BGEGIMMFZAIEQW-JTQLQIEISA-N 283.415 0.625 0 40 CCAB Cc1cc(C)c(CNC(=O)c2ccc(=O)n(C)n2)c(=O)[nH]1 65466451 JNCILDOBRFWZDG-UHFFFAOYSA-N 288.307 0.015 0 40 CCAB CCN1C(=O)/C(=C/c2cn(C)nc2C)NC1=S 6401077 MRCYENYZZGXAFA-UITAMQMPSA-N 250.327 0.806 0 40 CCAB NC(=O)[C@H]1C[C@@H](O)CN1Cc1ncc(-c2ccccc2)o1 65606290 PVEFUMCKIKTZCE-VXGBXAGGSA-N 287.319 0.762 0 40 CCAB CC(C)[C@@H](OC(=O)c1ccco1)C(=O)NC(N)=O 5856987 XQMYUHAIQTVFSG-MRVPVSSYSA-N 254.242 0.656 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)[C@H]1COc2ccccc2O1 19407697 MXDCQFRNZKRRFQ-BXKDBHETSA-N 277.276 0.902 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)c(C)c1 7216340 GVKJKAXBIZZELU-UHFFFAOYSA-N 268.338 0.424 0 40 CCAB Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(N)cc21 16363827 TZICMXBYHBUPAP-UHFFFAOYSA-N 288.351 0.810 0 40 CCAB CCCNC(=O)CNC(=O)Cc1ccc(OC)cc1 8032240 MMYHVNOHCMMPBI-UHFFFAOYSA-N 264.325 0.880 0 40 CCAB Cc1nn(C)c(Cl)c1CNC[C@@H]1CN(C)CCO1 69347303 STICPXFDWJUALX-SNVBAGLBSA-N 272.780 0.802 0 40 CCAB CCC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(N)=O 69601120 ZYVHKTLLVRFTBF-QWRGUYRKSA-N 253.346 0.337 0 40 CCAB CC(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1 19831353 NJHQKXFVGFLZDR-UHFFFAOYSA-N 291.351 0.707 0 40 CCAB COc1nc(N)nn1C(=O)c1ccc(N(C)C)cc1F 97166247 SFDUYDDRQRQNRK-UHFFFAOYSA-N 279.275 0.763 0 40 CCAB CN1CCN(C(=O)[C@@H]2CC[C@@H](N)C2)C(C)(C)C1=O 94866242 NWJHSLRVZKYWMH-NXEZZACHSA-N 253.346 0.193 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)N(C)c1ccccc1 175675043 SKLRLEQPLJRFEJ-UHFFFAOYSA-N 270.354 0.931 0 40 CCAB C[C@@H](C(=O)Nc1cccc(F)c1)[S@](=O)CCO 97046687 CHELYLYGKVPKFM-QPFGOUBPSA-N 259.302 0.894 0 40 CCAB CN1CCO[C@H](CNCc2nc(-c3ccco3)no2)C1 72267960 UUWGXQQXKREMDE-SNVBAGLBSA-N 278.312 0.750 0 40 CCAB C/C=C/C[S@](=O)[C@H](C)C(=O)N1CCN(C(C)=O)CC1 95417636 MSEUWXMYWGWZAF-XFPSGGALSA-N 286.397 0.390 0 40 CCAB C[C@H](Nc1cnn(C)c1)C(=O)Nc1ccc(C(N)=O)cc1 95468751 RGJNZAKBMLXOGE-VIFPVBQESA-N 287.323 0.958 0 40 CCAB CCN1CCN(C2CCN([C@H]3CCOC3=O)CC2)C1=O 75604312 RZCNLWXMWHEMKA-LBPRGKRZSA-N 281.356 0.524 0 40 CCAB CC(=O)N1CCC[C@]2(C1)CN(C(=O)[C@H]1CCCO1)CCO2 63527716 GATRCBHPOVCPCS-HIFRSBDPSA-N 296.367 0.405 0 40 CCAB CC(C)NC(=O)CN1C(=O)N(C)N(C)c2ncccc21 72389542 JNTFHYNPFDCIET-UHFFFAOYSA-N 277.328 0.829 0 40 CCAB CC(C)(C)CCS(=O)(=O)N1CCC[C@@H]1C(N)=O 74967066 UKPKOMITEBIWIX-SECBINFHSA-N 262.375 0.702 0 40 CCAB O=C(NCc1cccc(F)c1)C(=O)Nc1c[nH]ccc1=O 44891685 UFCBTZZUQMPIRT-UHFFFAOYSA-N 289.266 0.769 0 40 CCAB Cc1nn(C)c2c1C(c1ccccc1F)=N[C@@H](O)C(=O)N2 77286731 QLWKALCTVFAIMR-ZDUSSCGKSA-N 288.282 0.976 0 40 CCAB in-vitro C[C@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CCN1 85340232 GVKGSTABDLMCEJ-GXFFZTMASA-N 262.309 0.647 0 40 CCAB Cn1nc2c(cc1=O)C[C@@H](NC(=O)c1ccoc1)CC2 225788664 XIEVUBPGHSQKIL-NSHDSACASA-N 273.292 0.661 0 40 CCAB COc1ccccc1NC(=O)CN1CC[C@H](CN)C1 50247044 RHXDISVQHPPTMJ-LLVKDONJSA-N 263.341 0.914 0 40 CCAB CC(C)Cn1ccnc1CNS(=O)(=O)N(C)C 96492590 ZBXGMQUWAFJDOL-UHFFFAOYSA-N 260.363 0.435 0 40 CCAB COCCCNC(=O)c1ccccc1-n1nnnc1C 95480568 WGHGBFQALDBNRZ-UHFFFAOYSA-N 275.312 0.737 0 40 CCAB COCCN1C[C@@H]2COC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1 96038643 WAZDAPNCUSZLLC-MGPQQGTHSA-N 298.383 0.381 0 40 CCAB NC(=O)N1CC[C@]2(CCN(Cc3ccccn3)C2=O)C1 96159498 PGFMDSRMSSVCMI-CQSZACIVSA-N 274.324 0.585 0 40 CCAB COCC(=O)N1C[C@H]2[C@H](Cc3nc(C)no3)COC[C@H]2C1 96057274 SMETUGLMLLRILT-UTUOFQBUSA-N 295.339 0.288 0 40 CCAB Cc1nc(=NC(=O)N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)o[nH]1 333316168 ADMLDWZCJYEZLJ-LPEHRKFASA-N 266.301 0.425 0 40 CCAB COCC(=O)N1CCn2c(COC)cnc2[C@H]1C 96109584 WPPATGVKHNLMRW-SECBINFHSA-N 253.302 0.579 0 40 CCAB Cn1nc(CN2CCCCC2)c2c1CN(CCO)C2 96084556 HOSMTKPEBSEMNO-UHFFFAOYSA-N 264.373 0.714 0 40 CCAB CCN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2 96070918 XLHCICQVGKECJX-UHFFFAOYSA-N 284.385 0.136 0 40 CCAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccnc1 245228712 CXQWOOSXZQXURS-DUBDDPSESA-N 297.314 0.827 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)[C@H]1CC=CCC1 253402010 NWEFJMCLCCOIPA-VIFPVBQESA-N 273.296 0.802 0 40 CCAB COC(=O)Cc1ccc(O[C@H]2CNC[C@@H]2O)cc1 257274935 NNGOKIXMNLPWEQ-RYUDHWBXSA-N 251.282 0.114 0 40 CCAB Cc1cnc(N[C@H]2CCCN(CCO)C2=O)nc1C 578207890 SROJFSBYXPFOQC-NSHDSACASA-N 264.329 0.489 0 40 CCAB NC(=O)CC[C@@]1(O)CCCN(C(=O)c2cccnc2)C1 585275269 BOPZYGYPDVDHLM-AWEZNQCLSA-N 277.324 0.314 0 40 CCAB O=C1CC[C@H](C(=O)N2CCN(C3CCCC3)CC2)CN1 47842184 QWCUYVXKHAIVCA-LBPRGKRZSA-N 279.384 0.599 0 40 CCAB CNC(=O)CCNC(=O)[C@@H](C)NC(=O)CC1CCCCC1 69530973 JVNJTCFNIJLJJQ-LLVKDONJSA-N 297.399 0.714 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCc2cccs2)N1 75171161 AONLQYVPDAYSIC-VIFPVBQESA-N 270.379 0.986 0 40 CCAB CC1CCN(C(=O)[C@H]2CNCc3cn(C)nc32)CC1 19701833 KWTMIORGFOBYQL-LBPRGKRZSA-N 262.357 0.865 0 40 CCAB Cc1nnc(N2CC(NC(=O)c3ccncc3F)C2)s1 1888843056 NPAPHYGPAWHUAS-UHFFFAOYSA-N 293.327 0.999 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)NCCc1ccccn1 32657788 QYARZDAUIAUYRK-YPMHNXCESA-N 275.352 0.903 0 40 CCAB CNC(=O)CNC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 25265998 AEUGKGQWKCRQTC-JTQLQIEISA-N 268.700 0.506 0 40 CCAB CNC(=O)c1ccc(N2CCC(CCN)CC2)nn1 95013338 JPUUARNCQMGRBS-UHFFFAOYSA-N 263.345 0.401 0 40 CCAB CN1CC[C@@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@@H]2C1=O 1565543069 PHFDKZPKGYTNPT-MFKMUULPSA-N 291.326 0.700 0 40 CCAB CN(C)CCN1C[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@H]2C1=O 1565548490 ZNRCXWBYHIXCNJ-CHWSQXEVSA-N 290.367 0.107 0 40 CCAB C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCO 114671742 SHLHTPSIXIXLJX-QMMMGPOBSA-N 255.226 0.898 0 40 CCAB CCNC(=O)NCCn1nc(-c2ccccc2)n(C)c1=O 36708530 FTRAFNCCRXEKEV-UHFFFAOYSA-N 289.339 0.568 0 40 CCAB Cc1nnsc1C(=O)N1CCC[C@@H](C(=O)O)C1 20250299 PSANJMRIORRZPE-SSDOTTSWSA-N 255.299 0.783 0 40 CCAB CN1CC(=O)N(C[C@@H](O)c2ccccc2F)C1=O 32808993 INOCUCNTTVGJSS-SNVBAGLBSA-N 252.245 0.753 0 40 CCAB Cc1occc1C(=O)NCCCN(C)S(C)(=O)=O 32915121 JUURNLWCENPONY-UHFFFAOYSA-N 274.342 0.599 0 40 CCAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1cnn(C)c1C 6527556 DVXWLIWISIGORQ-JTQLQIEISA-N 280.353 0.694 0 40 CCAB COCC(=O)NCCNC(=O)c1ccc(C)c(F)c1 28000439 KXYMRDFSOSZHMF-UHFFFAOYSA-N 268.288 0.627 0 40 CCAB NC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(-c2ccccc2)o1 106553117 PVEFUMCKIKTZCE-NEPJUHHUSA-N 287.319 0.762 0 40 CCAB CCCN1CCC(NC(=O)C2=NN(C)C(=O)CC2)CC1 44890547 KIGSJCLSBDQOIN-UHFFFAOYSA-N 280.372 0.585 0 40 CCAB O=C(NCCCO)C(=O)NCCc1c[nH]c2ccccc12 10017657 YGHWPLDWSBRNMO-UHFFFAOYSA-N 289.335 0.325 0 40 CCAB COCCN1C[C@H](C(=O)Nc2ccccn2)CC1=O 45287745 RKIYDRVHVGTZOP-SNVBAGLBSA-N 263.297 0.515 0 40 CCAB O=C1CSc2nnc([C@H]3COc4ccccc4O3)n2N1 2364688 DJQDKTLNRWSEJC-SECBINFHSA-N 290.304 0.966 0 40 CCAB COC(=O)C[C@H]1NC(=S)N(Cc2ccccc2)C1=O 12981308 DKLOWWJOIODKEO-SNVBAGLBSA-N 278.333 0.835 0 40 CCAB COc1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 3866516 UZGUFHKCGRARPK-GHMZBOCLSA-N 257.311 0.265 0 40 CCAB C[C@@H](NC(=O)Nc1cnn(CC(N)=O)c1)[C@@H]1CCCO1 65430213 UOXKBRHYOQMYQI-SCZZXKLOSA-N 281.316 0.057 0 40 CCAB Cc1cc(=O)n2nc(N3CCC(N(C)C)CC3)sc2n1 65437208 MVBCUXKXTPXRIB-UHFFFAOYSA-N 293.396 0.990 0 40 CCAB CCCNC(=O)N1CCCC[C@H]1CNS(C)(=O)=O 65566462 CJMZVQDMEVZMGV-JTQLQIEISA-N 277.390 0.510 0 40 CCAB Cc1cc(C)cc(NC(=O)C(=O)NCCN(C)C)c1 4705208 JXQJXZBVSPOAAF-UHFFFAOYSA-N 263.341 0.920 0 40 CCAB O=C(O)[C@@H]1CCCCN1Cc1oc(CO)cc(=O)c1O 8879929 MLJPMOLVGCPNJH-VIFPVBQESA-N 283.280 0.277 0 40 CCAB biogenic CC(=O)N1CCCN([C@H](C)C(=O)Nc2cc(C)on2)CC1 16444352 FYCOXTJPSFPANC-LLVKDONJSA-N 294.355 0.864 0 40 CCAB CCNS(=O)(=O)CCN[C@H](C)CC(C)(C)OC 97032862 DZVWTFQYHICEDV-SNVBAGLBSA-N 266.407 0.719 0 40 CCAB COc1ccnc(N2CCC[C@H](c3nnn[nH]3)C2)n1 97049884 AKOPWYCDCMGJOS-QMMMGPOBSA-N 261.289 0.382 0 40 CCAB C[C@H](c1ccccc1)[C@@H](CO)NS(=O)(=O)N(C)C 95972876 QDCGPGAPRSEJAJ-ZYHUDNBSSA-N 272.370 0.547 0 40 CCAB Cn1ncnc1NC(=O)NC[C@H](O)c1ccsc1 95977102 FQUYOSKNRRFYSK-QMMMGPOBSA-N 267.314 0.732 0 40 CCAB CC[C@H](C)CN1CCN(CCS(C)(=O)=O)CC1 89934362 ULPKGOCVSUQGBH-LBPRGKRZSA-N 262.419 0.695 0 40 CCAB NC(=O)c1nc(CC(=O)Nc2ccc(F)cc2F)no1 36354574 QKUUPUJYFQJXEY-UHFFFAOYSA-N 282.206 0.628 0 40 CCAB O=C(Cn1nc2ncccn2c1=O)N1CCc2ccccc21 39702358 BQTWPAGBYSSYSC-UHFFFAOYSA-N 295.302 0.480 0 40 CCAB Nc1cccc(OCC(=O)NC[C@H]2CCCO2)c1 31896778 NNLZBDCNDPRIMB-GFCCVEGCSA-N 250.298 0.943 0 40 CCAB COc1ccc([C@H]2[C@@H](CN)[C@@H]2S(C)(=O)=O)cc1 218073428 QYXLJASVBPVILH-WOPDTQHZSA-N 255.339 0.781 0 40 CCAB CN(Cc1ccccc1)C[C@@H]1CCN(C(=O)CN)C1 79415171 TWFWCBXXWVZHKB-AWEZNQCLSA-N 261.369 0.926 0 40 CCAB O=C(O)Cc1c(O)nc(-c2ccc(F)cc2)[nH]c1=O 225007512 NZNHEORDMZSTEU-UHFFFAOYSA-N 264.212 0.909 0 40 CCAB CCc1nnc2n1C[C@H](NC(=O)Cn1cccn1)CC2 97198579 PINWMYRDASWUGO-SNVBAGLBSA-N 274.328 0.168 0 40 CCAB CN(CC(=O)NC1CCNCC1)C(=O)OC(C)(C)C 96523443 MTLOIULGNWTCOY-UHFFFAOYSA-N 271.361 0.722 0 40 CCAB CC(C)NC(=O)[C@H]1C[C@@H]2CN(c3ncccn3)C[C@H]1O2 96252867 KIZJLABNRKRCES-GRYCIOLGSA-N 276.340 0.595 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(CN)C(=O)O 242400234 ARUFOGVQOWGUHS-LOWVWBTDSA-N 283.349 0.617 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2cc(C(C)(C)C)n[nH]2)C[C@H]1O 257226412 FKNXFAYVVVIVOI-GHMZBOCLSA-N 294.355 0.029 0 40 CCAB COc1ccccc1N1CC[C@H](CN)S1(=O)=O 260784107 UUTJQKWLEJJMIK-SECBINFHSA-N 256.327 0.562 0 40 CCAB Cc1cc(CN2CC3(C[C@H](CO)CN3C)C2)no1 585093807 GWLYICHMCIFLNJ-NSHDSACASA-N 251.330 0.481 0 40 CCAB CN(C(=O)C1(c2ccccc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O 585287329 XTWIPABSHUMJCT-MCIONIFRSA-N 291.347 0.297 0 40 CCAB CC(C)(C)S(=O)(=O)CC(=O)N1CCC(C(=O)O)CC1 54244958 HDFXGFZXJJPHQQ-UHFFFAOYSA-N 291.369 0.523 0 40 CCAB CC(C)CC(=O)NCc1nccc(N2CCOCC2)n1 96120864 DLPBXCFDNCRHRM-UHFFFAOYSA-N 278.356 0.976 0 40 CCAB O=c1[nH]cc(-c2ncc(Br)cn2)c(=O)[nH]1 218918718 RTAHXQAIGWIXEB-UHFFFAOYSA-N 269.058 0.283 0 40 CCAB COCc1nsc(N2CC(n3nccn3)C2)n1 1889090335 CZFFKLWAWBSUND-UHFFFAOYSA-N 252.303 0.337 0 40 CCAB O=C1O[C@]2(O)c3ccccc3C(=O)N2N2CCCC[C@@H]12 5015072 SFECTOIPTKMXGH-SMDDNHRTSA-N 274.276 0.571 0 40 CCAB CCCNC(=O)CNC(=O)c1cc(C)ccc1O 35141301 ZIYQCZWXQDKBNM-UHFFFAOYSA-N 250.298 0.957 0 40 CCAB O=C(NCC(F)(F)F)[C@@H]1CN[C@@H]2CCO[C@@H]2C1 2056226152 LRSAGQPHJAHTDZ-XLPZGREQSA-N 252.236 0.432 0 40 CCAB CN1CC2(CCN(C(=O)C3(F)CCC3)CC2)C1=O 1565545495 HLCXZRYETFQGKR-UHFFFAOYSA-N 254.305 0.959 0 40 CCAB Cc1ccc(OC[C@@H](O)CN(CCO)CCO)cc1 3154230 KOTJUALWZVLAGZ-ZDUSSCGKSA-N 269.341 0.021 0 40 CCAB CC(=O)c1nnn(-c2nonc2-c2noc(C)n2)c1C 4771084 UOJLMZQROKBQFK-UHFFFAOYSA-N 275.228 0.520 0 40 CCAB CC1(C)CC2(CC(C)(C)N1)OC(=O)N(N)[C@]2(C)O 6668640 BSCUJYQWPVGVOF-LLVKDONJSA-N 257.334 0.700 0 40 CCAB Cc1nc(CN2CCN(c3ccc(O)nn3)CC2)no1 1969546204 TUZMVBQKMGPFQI-UHFFFAOYSA-N 276.300 0.196 0 40 CCAB COc1cnc(O[C@H]2CCN(c3ncccn3)C2)nc1 2086884315 AWLFWXOOBJXZIE-JTQLQIEISA-N 273.296 0.933 0 40 CCAB C/C=C/C(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 206903914 UIXHPPWSGVZNIW-NSCUHMNNSA-N 299.338 0.282 0 40 CCAB Cc1cc(CS(=O)(=O)[C@H](C)C(=O)NC(C)C)no1 40528853 MQQIHMKRVOFUPG-SECBINFHSA-N 274.342 0.811 0 40 CCAB O=C(O)c1ccc(C(=O)N[C@H]2CCCNC2=O)cc1 50392709 IAFDQEHMNPFNPL-JTQLQIEISA-N 262.265 0.393 0 40 CCAB CC(C)NC(=O)CN1CCN(C(=O)C2CC2)CC1 40460672 REHZLILEBUEGKZ-UHFFFAOYSA-N 253.346 0.065 0 40 CCAB CCOC(=O)[C@](C)(O)c1ccc(S(C)(=O)=O)cc1 50975235 AZJKMFZTYXNSBS-GFCCVEGCSA-N 272.322 0.861 0 40 CCAB in-vitro CCCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1 31719079 JTERUXYRUVTOML-UHFFFAOYSA-N 262.313 0.756 0 40 CCAB Cc1noc(CN(C)CC2CCN(C[C@@H](C)O)CC2)n1 69773135 RGQUYMJVEIYWOQ-LLVKDONJSA-N 282.388 0.903 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCCc2ccccc2F)C1 11999797 SQUNCHFCXNPSEY-RYUDHWBXSA-N 273.329 0.116 0 40 CCAB CCOC(=O)c1c(O)[n+]([O-])c2ccc(C)cc2[n+]1[O-] 2306944 LGOPAAIOOWQILS-UHFFFAOYSA-N 264.237 0.297 0 40 CCAB COCCCNC(=O)c1cccc(NS(C)(=O)=O)c1 10328927 KRCWQKJBNIPAKC-UHFFFAOYSA-N 286.353 0.824 0 40 CCAB C[C@H](OCC1CC1)C(=O)NCc1nnc(S)n1C 104124605 MBAQTVHAMXXHRW-ZETCQYMHSA-N 270.358 0.535 0 40 CCAB CC(C)c1n[nH]c(S[C@H](C)C(=O)N2CCNC2=O)n1 23271045 YIBOWHNYFDXOGT-SSDOTTSWSA-N 283.357 0.961 0 40 CCAB CCc1ccc(OCC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1 37449735 DURUOLSKSKPYCL-DGCLKSJQSA-N 293.319 0.674 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(c2ccnc(C3CC3)n2)C1 112514264 KTCWPNSVYJSFAY-LLVKDONJSA-N 296.396 0.872 0 40 CCAB COCCOCC(=O)OCC(=O)Nc1cccc(OC)c1 3253990 AIMJTFAJKOTOGQ-UHFFFAOYSA-N 297.307 0.840 0 40 CCAB COc1ncccc1C(=O)N[C@@H]1CCCC[C@@H]1C(N)=O 177776103 AOAXCELRLBKJAM-GXSJLCMTSA-N 277.324 0.864 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)no1 12676374 CEIQOLGPFJFTCR-UWVGGRQHSA-N 289.291 0.873 0 40 CCAB Cc1nn2c(nc1=O)-c1ccccc1N[C@@H]2C(=O)O 58268734 LBBNAYIRMQYQLO-JTQLQIEISA-N 258.237 0.622 0 40 CCAB Cc1nnc2ccc(NC[C@@H](O)CN3CCCCC3)nn12 44978760 RERYKPLHMKUNLP-GFCCVEGCSA-N 290.371 0.691 0 40 CCAB CC(C)Cn1c(N)c(Br)c(=O)n(C)c1=O 3345053 XJCMWCFFTPCOAU-UHFFFAOYSA-N 276.134 0.548 0 40 CCAB CN1CCCN(C)CCN(CCCN)CCCN(C)CC1 68604748 AAWBVSSLAKXPAY-UHFFFAOYSA-N 299.507 0.226 0 40 CCAB Cc1ccnc2nc(C(=O)O[C@@H](C)C(=O)NC3CC3)nn12 12803773 ZCJJLXCJUHGNHB-QMMMGPOBSA-N 289.295 0.257 0 40 CCAB COCCCC(=O)N1CCN(CC(C)(C)O)CC1 69894962 BYAMMLQKURYLDP-UHFFFAOYSA-N 258.362 0.328 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1 13000413 JVAMXJMHNXSPRQ-NXEZZACHSA-N 281.356 0.821 0 40 CCAB CN(C)C[C@H]1CN(Cc2noc(C3CC3)n2)CCO1 70039962 PZDCTMPCTFTTCI-NSHDSACASA-N 266.345 0.709 0 40 CCAB O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccc(=O)[nH]c1 71831425 VSFUKBSSQXNNSM-GFCCVEGCSA-N 297.314 0.910 0 40 CCAB O=C(N[C@@H]1CNC[C@@H]2CCCO[C@@H]21)c1cccnc1 306126207 DPPILJPURHEVLN-UHTWSYAYSA-N 261.325 0.578 0 40 CCAB COC(=O)[C@H](O)C1CCN(Cc2cc(C)on2)CC1 95432408 QGBYZGZQPWBYAR-GFCCVEGCSA-N 268.313 0.729 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)COc1ccccc1 88373712 GAOXIUIFBGIBND-LLVKDONJSA-N 265.265 0.377 0 40 CCAB CS(=O)(=O)CCn1ccnc1-c1ccccn1 95974665 GNIAMKMYPXPRLL-UHFFFAOYSA-N 251.311 0.990 0 40 CCAB CN(CCCOc1ccccc1)C(=O)[C@@H]1CNC(=O)N1 89346064 ARMSTXCXKGFUFQ-LBPRGKRZSA-N 277.324 0.595 0 40 CCAB Cn1nccc1C(=O)N1CC[C@]2(CCn3ccnc32)C1 306144618 ZKHACNVHGGQBEH-CQSZACIVSA-N 271.324 0.804 0 40 CCAB O=C(c1cnco1)N1CCOC[C@H](Cc2cnccn2)C1 72386329 VPFFOECSMKKTCU-LLVKDONJSA-N 288.307 0.796 0 40 CCAB CC(C)N1CCCC[C@@H]1C(=O)NCC1(O)CCOCC1 74197353 CTIZXIDTOIWMHQ-CYBMUJFWSA-N 284.400 0.907 0 40 CCAB CC(C)(C)OC(=O)N[C@@]1(CN)CC[C@@H](S(C)(=O)=O)C1 217937863 YFYVKTYBJYNUHV-SKDRFNHKSA-N 292.401 0.806 0 40 CCAB CC(C)(C)OC(=O)NCCC(=O)NC1CCNCC1 82262999 CPVOZABVSGEZLF-UHFFFAOYSA-N 271.361 0.769 0 40 CCAB NC(=O)CNC(=O)c1ccc(OCC(=O)C2CC2)cc1 44227412 LPENODRIWJPQIY-UHFFFAOYSA-N 276.292 0.260 0 40 CCAB Cn1nc(OCC(=O)N2CCC(O)CC2)c2ccccc21 226755029 NOGVSGFCJRURMF-UHFFFAOYSA-N 289.335 0.935 0 40 CCAB CCS(=O)(=O)c1ccc(N2CCN(C)CC2)cc1N 42783773 NWGXVHXYHXKWFY-UHFFFAOYSA-N 283.397 0.814 0 40 CCAB CC(C)n1ccc(CN2CCC(S(N)(=O)=O)CC2)n1 330365339 LKPUXAORVIVXPY-UHFFFAOYSA-N 286.401 0.717 0 40 CCAB COCCNC(=O)NCc1nc(-c2cccnc2O)no1 238839106 HKUFOCNDPXJFSQ-UHFFFAOYSA-N 293.283 0.283 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1cccc(C)c1 96525273 CJUHIMJDKXFBQB-RYUDHWBXSA-N 257.355 0.790 0 40 CCAB CC(C)[C@@H]1CN(C(=O)CCn2cncn2)C[C@H]1N(C)C 95501532 IMCAYBXKIOBSEB-QWHCGFSZSA-N 279.388 0.713 0 40 CCAB Cc1c(CNc2cc(C(N)=O)n(C)n2)cnn1CC(F)F 256049495 AERWDEVHHFSIAN-UHFFFAOYSA-N 298.297 0.901 0 40 CCAB CS(=O)(=O)N1CC[C@H](Cc2cccc(NCCO)n2)C1 257256941 KNLZEIAYYNFJCT-LLVKDONJSA-N 299.396 0.310 0 40 CCAB CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)N[C@H]1c1ccccc1 257238547 HLNITVHWWBUCSM-RDBSUJKOSA-N 275.352 0.683 0 40 CCAB Cn1c(=O)c2nc(-c3ccccc3O)[nH]c2n(C)c1=O 15974495 AQYLAPWVIRRDFG-UHFFFAOYSA-N 272.264 0.333 0 40 CCAB CCCNC(=O)CN1CCN(c2nnc(C)s2)CC1 77486523 PXXMUSXNXVDXMX-UHFFFAOYSA-N 283.401 0.495 0 40 CCAB CCc1nc(CN2CCN(CC(=O)N(C)C)CC2)cs1 89289935 XVFJLGVRMGTGML-UHFFFAOYSA-N 296.440 0.911 0 40 CCAB O=C(N[C@@H]1CCCN(CC(=O)N2CCCC2)C1)C1CC1 1006517925 ATPGVCOBWBFCEX-CYBMUJFWSA-N 279.384 0.599 0 40 CCAB CO[C@H]1[C@H](CNC(=O)c2coc(C)n2)COC[C@H]1OC 1615130213 OQRDDRBHSOKVBL-JLLWLGSASA-N 284.312 0.389 0 40 CCAB O=C(NCCS(=O)(=O)O)OCc1ccccc1 2599152 GYGORJGOOCHDDL-UHFFFAOYSA-N 259.283 0.801 0 40 CCAB in-vitro COC(=O)[C@@H]1C[C@@](O)(CF)CN1C(=O)OC(C)(C)C 321315693 AMYYDFIRHUETBT-QPUJVOFHSA-N 277.292 0.869 0 40 CCAB Nc1nc(F)nc2c1ncn2-c1oc(CO)c(O)c1O 1560410657 AJWMREXLXINZCT-UHFFFAOYSA-N 281.203 0.033 0 40 CCAB O=C1CC[C@@H](C(=O)N2CCC[C@@H](Oc3cccnn3)C2)N1 225451261 JHDWSUWTPKWOKE-MNOVXSKESA-N 290.323 0.125 0 40 CCAB Cc1cnc([C@@H]2COCCN2C(=O)c2ccn(C)n2)[nH]1 1848356195 NJNYDLJBFYTHAV-NSHDSACASA-N 275.312 0.665 0 40 CCAB NCC(=O)N1CCC2(CC1)C[C@H](Cc1ccccn1)CO2 2037784286 WUOLLAVVLKOWKB-ZDUSSCGKSA-N 289.379 0.981 0 40 CCAB CNC(=O)C(=O)NC[C@@H](c1cccn1C)N1CCCC1 11898294 JRNISSBGKVBQEP-LBPRGKRZSA-N 278.356 0.024 0 40 CCAB O=C1[C@@H]2OC[C@H](O2)[C@@H]2ON=C(c3ccc4c(c3)OCO4)[C@@H]12 100222411 MLNVNWPJCRTWRD-TXFQPVFDSA-N 289.243 0.459 0 40 CCAB O=C(Cc1ccsc1)NCc1nnc2c(O)nccn12 244998739 KRLRTMHHZYCJJG-UHFFFAOYSA-N 289.320 0.750 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@H](C)[C@@H]1CCCO1 40105640 CBVWDSPOWUBZOE-ZJUUUORDSA-N 250.364 0.729 0 40 CCAB CN1C(=O)[C@H]2C=CC=C[C@H]2N=C1SCC(N)=O 133761 UDAVWKPKVIIHEU-JGVFFNPUSA-N 251.311 0.144 0 40 CCAB Cc1noc2nc(C3CC3)cc(C(=O)N(C)CC(N)=O)c12 60565162 XUMMTYBDNZHMST-UHFFFAOYSA-N 288.307 0.966 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1C1[C@H]3C4C5[C@H](C2[C@H]43)[C@@H]51 1557284 FOVABRXCXSLHGN-JIDUAVQJSA-N 279.299 0.648 0 40 CCAB COc1ccc(NC(=O)NCCS(N)(=O)=O)cc1 32936970 CKVDDKXIJNDDMT-UHFFFAOYSA-N 273.314 0.105 0 40 CCAB O=S1(=O)C[C@@H]2OC(=S)N(c3ccccc3)[C@H]2C1 2209076 JRDKHEGTYNJBNI-UWVGGRQHSA-N 269.347 0.974 0 40 CCAB O=C1N[C@](O)(C(F)(F)F)C(=O)N[C@H]1Cc1ccccc1 2503858 KHNVHJPJQJIRRS-GZMMTYOYSA-N 288.225 0.095 0 40 CCAB CCCCCS(=O)(=O)N1C[C@H]2OCCN(C)[C@@H]2C1 97115532 WZRZCBTVYOVVIU-VXGBXAGGSA-N 276.402 0.521 0 40 CCAB CN1C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C(=O)[C@H]2C1=O 104218397 WJVJWKWNMFUIGX-CMPLNLGQSA-N 286.287 0.177 0 40 CCAB CC(C)[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)N(C)C 42031259 SVERUOFGBMRPTF-LLVKDONJSA-N 268.361 0.297 0 40 CCAB O=C(Nc1ccc2c(c1)OCO2)c1cc(=O)[nH]c(O)n1 8727749 QWGIDVGJOHKDSH-UHFFFAOYSA-N 275.220 0.457 0 40 CCAB C[C@H](CCc1ccco1)NC(=O)C[C@H]1NC(=O)NC1=O 42813298 AWXRPBBUKJGNSW-PSASIEDQSA-N 279.296 0.315 0 40 CCAB CC(=O)N[C@@H](C(=O)N1CCN(C(=O)C2CC2)CC1)C(C)C 25164731 FEZJDOPNBQDCQZ-CYBMUJFWSA-N 295.383 0.228 0 40 CCAB CNC(=O)CNC(=O)c1ccc(C(=O)OC)s1 25268565 JXMNATWYGPLTNS-UHFFFAOYSA-N 256.283 0.011 0 40 CCAB Cc1csc(=O)n1CCCC(=O)NC[C@@H](C)O 35203535 ZBPBVVFBKAUALP-SECBINFHSA-N 258.343 0.495 0 40 CCAB CCO[C@H](C)C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 61983350 GBQSCVOLBXBCJR-GHMZBOCLSA-N 292.401 0.199 0 40 CCAB CS(=O)(=O)CCS(=O)(=O)c1ccccc1C(=O)O 37743934 HOSLVCZIRMRQES-UHFFFAOYSA-N 292.334 0.203 0 40 CCAB in-vitro CC(C)NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 103066374 GUGTXCUVHRHIMV-AOOOYVTPSA-N 250.298 0.462 0 40 CCAB C[C@@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1CCCO1 27394147 WLRPYMDMXQWRNN-ZJUUUORDSA-N 266.297 0.693 0 40 CCAB CN1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H](C1)C2=O 103710640 RQBQCYOFKPNCMM-UWVGGRQHSA-N 254.330 0.984 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)NC[C@H]1CCCO1 48262560 BUSJDFISFGOWBU-LLVKDONJSA-N 252.318 0.741 0 40 CCAB CN1CCN(CCCNC(=O)COc2ccccc2)CC1 22829301 NQDANKIJOCPRDB-UHFFFAOYSA-N 291.395 0.819 0 40 CCAB CS(=O)(=O)CCn1nc(-c2ccccc2)oc1=O 58356917 WJBGKTBXNQCZSN-UHFFFAOYSA-N 268.294 0.548 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 36385869 ARZQCDWSVJQNEK-KXUCPTDWSA-N 260.359 0.183 0 40 CCAB CCN1CC[C@H](CNC(=O)C2=NN(C)C(=O)CC2)C1 58925108 HCGBVDBORVVDEQ-SNVBAGLBSA-N 266.345 0.053 0 40 CCAB COc1ccc(NC2=CC(=O)N(CCO)C2=O)c(OC)c1 11613095 RBSFXMFDGGXMMS-UHFFFAOYSA-N 292.291 0.361 0 40 CCAB C[C@H](NC(=O)c1ccoc1)C(=O)NC[C@H]1CCCOC1 48831434 ZIBOEYDMLHPMSS-WDEREUQCSA-N 280.324 0.941 0 40 CCAB CS(=O)(=O)NCCC(=O)NCc1ccccc1Cl 49084805 XFRASXNAKDHOER-UHFFFAOYSA-N 290.772 0.896 0 40 CCAB C[C@H]1CCCC[C@H]1N1CNc2c(c(=O)n(C)c(=O)n2C)C1 4019365 YQUBWNWWAJRGSY-CMPLNLGQSA-N 292.383 0.848 0 40 CCAB Cc1ccoc1C(=O)N1CCC(NS(C)(=O)=O)CC1 65443038 PFHOAWMJRGIUQD-UHFFFAOYSA-N 286.353 0.742 0 40 CCAB CC(=O)NC[C@H]1CCCN(c2ncnc3c2cnn3C)C1 65473619 CZCVDMSWNRBFAS-LLVKDONJSA-N 288.355 0.716 0 40 CCAB CCS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1 4888716 IKVDJHKSMFEIIV-UHFFFAOYSA-N 286.353 0.824 0 40 CCAB CCc1ccc(OCC(=O)OCC(=O)NC(N)=O)cc1 5992671 DUBZQFDLBTVPIR-UHFFFAOYSA-N 280.280 0.366 0 40 CCAB C[C@H](C(N)=O)N(C)Cc1ccc2c(c1)OCCO2 15304855 HDIMNVXCXIAVOI-SECBINFHSA-N 250.298 0.763 0 40 CCAB NC(=O)[C@H]1CCCCN1Cn1c(=O)oc2ccccc21 9219252 ZQBRHUKFDBRGBU-LLVKDONJSA-N 275.308 0.892 0 40 CCAB O=C(O)[C@H](CO)n1c(=S)[nH]c2ccsc2c1=O 67341253 BFAHNKSBTTVFME-YFKPBYRVSA-N 272.307 0.739 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N(C)CCOc1ccc(F)cc1 9363848 KONOEXVRVBUJSV-JTQLQIEISA-N 297.330 0.980 0 40 CCAB Cc1cccc(N2CCN(C(=O)CNC(N)=O)CC2)c1 9379145 FIMQRTDWWKTBTN-UHFFFAOYSA-N 276.340 0.312 0 40 CCAB COCCN(CCOc1ccc(C)cc1)CC(N)=O 69347867 YTDXWSOBNRUTDV-UHFFFAOYSA-N 266.341 0.808 0 40 CCAB CCOCCN1CCN([C@H](C)C(=O)NC(C)C)CC1 69631583 WXKNQXJJBLDSOL-CYBMUJFWSA-N 271.405 0.554 0 40 CCAB C[C@H](NCC(=O)NC1CCOCC1)[C@@H](C)n1cccn1 69774062 BWHICAGTQZHYDO-NWDGAFQWSA-N 280.372 0.717 0 40 CCAB O=C([C@@H]1CCCN(c2ncccn2)C1)N1CCOCC1 27606169 XXXXWBNIXPPLAK-GFCCVEGCSA-N 276.340 0.552 0 40 CCAB Cc1noc(C)c1CNC(=O)[C@@H]1CCS(=O)(=O)C1 95955213 SQMPTJLSMWSDAB-SECBINFHSA-N 272.326 0.342 0 40 CCAB CCn1ncc(CN(C)S(=O)(=O)c2cnn(C)c2)c1C 20604112 AIDYQZYRMPNTQK-UHFFFAOYSA-N 297.384 0.766 0 40 CCAB O=C(O)c1ccc(Cn2cnc3[nH]nnc3c2=O)cc1 110757219 RKTGKDFWDQNKEO-UHFFFAOYSA-N 271.236 0.261 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)CN 218024715 JIXGMOXYSCHMHC-UTUOFQBUSA-N 254.355 0.243 0 40 CCAB CC(C)[C@H](C)NC(=O)Cn1cnc2cnccc2c1=O 126540478 AVCKRFPZURCUPJ-JTQLQIEISA-N 274.324 0.952 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3O)[C@@H]2C1 217415202 GVLKYQXLIOABSH-VXNVDRBHSA-N 284.362 0.252 0 40 CCAB O=C([C@H]1CN(Cc2ccccc2)CCO1)N1CCOCC1 130587325 ZLHAOFGCXWTXFN-OAHLLOKOSA-N 290.363 0.746 0 40 CCAB Cc1cc(C(=O)NC[C@@H]2CCCO2)nc(N(C)C)n1 72241189 YJCXHKBGPPIILZ-JTQLQIEISA-N 264.329 0.760 0 40 CCAB Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)s1 44892255 KRNABTAVZIRSOC-UHFFFAOYSA-N 293.348 0.871 0 40 CCAB CCS(=O)(=O)N1C[C@H]2C(=O)N(c3ccccc3)C[C@@H]2C1 96053639 CKSRAUMVTQDPRG-WCQYABFASA-N 294.376 0.931 0 40 CCAB Cc1cnc(N2CCC3(CC2)C(=O)NCCN3C)nc1 96230412 DMQPYSBFMQSUNQ-UHFFFAOYSA-N 275.356 0.186 0 40 CCAB COc1ccccc1NN/C=C1/C(=O)NC(=S)N=C1O 95471028 OVNGUCXJDVCMQN-UHFFFAOYSA-N 292.320 0.867 0 40 CCAB COCC(=O)N1Cc2cnn(C)c2[C@H](COCC2CC2)C1 96060125 XUJIFVRWOLVYTO-ZDUSSCGKSA-N 293.367 0.919 0 40 CCAB CN(C)c1ccnc(C(=O)NC(C)(C)CC(N)=O)c1 97104083 YAJNHQQAUHWZSM-UHFFFAOYSA-N 264.329 0.531 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)/C=C/c2cccnc2)C1 257259118 KWXCIJUXFBCRQP-NFAHFFEMSA-N 275.352 0.620 0 40 CCAB Cn1cnc(CN2CC[C@H](O)[C@]3(CCCO3)C2)c1 257231997 GIYFJIPQTPAZLH-STQMWFEESA-N 251.330 0.536 0 40 CCAB COCc1cccc(C(=O)N2CCO[C@@H](C(=O)O)C2)c1 43701559 LKSVBPMYTAMTQU-GFCCVEGCSA-N 279.292 0.759 0 40 CCAB CCc1ncnc(N2CC[C@@](C)(O)[C@@H](O)C2)c1F 96130631 MGYGDMBTJBOFQO-JOYOIKCWSA-N 255.293 0.500 0 40 CCAB CC(C)(C)OC(=O)N1CCN[C@@H](CS(C)(=O)=O)C1 642881582 JWYFKBXGPIUSMW-SECBINFHSA-N 278.374 0.240 0 40 CCAB O=C(c1ccncc1)N1Cc2ccnn2CC[C@H]1CO 585097208 ITIOGPXASDNXHU-ZDUSSCGKSA-N 272.308 0.685 0 40 CCAB CNC(=O)C[C@H]1CN(C(=O)CSC)Cc2ccnn21 585095327 NETWSCVEFRENSW-JTQLQIEISA-N 282.369 0.266 0 40 CCAB Cc1cc(C)nc(O[C@@H]2CCCN(S(C)(=O)=O)C2)n1 585339861 IXCKYXAHZSUMIC-LLVKDONJSA-N 285.369 0.896 0 40 CCAB COCCCNC(=O)c1cnc2n(c1=O)CCS2 4089002 JZILUOKJKHLZGA-UHFFFAOYSA-N 269.326 0.115 0 40 CCAB O=C(c1ccc2c(c1)OCO2)N1CC(Cn2ccnn2)C1 1775966569 LXQWEIVZUSIGDH-UHFFFAOYSA-N 286.291 0.779 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1nccc(C)n1 643576834 BOQFCQPQNJJUQA-AWEZNQCLSA-N 292.339 0.282 0 40 CCAB CN(C)C(=O)[C@H]1CCCN(Cc2nccn2C)C1 72368067 CQPOALPIJKDODP-NSHDSACASA-N 250.346 0.720 0 40 CCAB CCOC(=O)Cn1cnc2c(nnn2-c2ccccc2)c1=O 4266724 VOXNPNUFGWWOGL-UHFFFAOYSA-N 299.290 0.540 0 40 CCAB COC[C@H](C)NC(=O)C(=O)NCCc1ccccc1 9994015 DWJBBTGYHPAPKO-NSHDSACASA-N 264.325 0.496 0 40 CCAB CN1c2ccccc2[C@@H]2C(=O)N(C[C@H]3CNC=N3)CC[C@H]21 245190522 NLTSRERDVMFSQD-DFBGVHRSSA-N 284.363 0.821 0 40 CCAB C[C@]1(c2ccccc2)CC(=O)N(CN2CCOCC2)C1=O 31297922 WCHQWOQHNBKKDS-MRXNPFEDSA-N 288.347 0.993 0 40 CCAB in-man CS(=O)(=O)CC[C@@H](N)c1nc(-c2cccnc2)no1 21517215 YDPRIBCGYSHTEC-SECBINFHSA-N 282.325 0.566 0 40 CCAB CCc1noc([C@@H](C)NC[C@@H]2CN(C)CCO2)n1 69570332 ADMVTNFUGVNKGP-NXEZZACHSA-N 254.334 0.613 0 40 CCAB COc1ccc(/C=C/C(=O)NN2CCN(C)CC2)cc1 2749740 GIQFUSURGPGRJU-VMPITWQZSA-N 275.352 0.987 0 40 CCAB CCc1nc(CN(C)[C@H]2CCN([C@@H]3CCOC3=O)C2)no1 76047407 ZWFXJVBQYSFLEF-WDEREUQCSA-N 294.355 0.454 0 40 CCAB COC(=O)[C@H]1C[C@H]2C[C@H](C[C@@H](C(=O)OC)C2=O)C1=O 1297865 NVJWINZXUQDIDN-BGZDPUMWSA-N 268.265 0.133 0 40 CCAB c1cc2nnnn2nc1N1CCCN(C2CCCC2)CC1 77994975 LKZLODDAMKGVBF-UHFFFAOYSA-N 287.371 0.974 0 40 CCAB CC(=O)N[C@H](C)C(=O)N1CCC(CN2CCOCC2)CC1 78638991 SJBVQQQFPREZDP-GFCCVEGCSA-N 297.399 0.082 0 40 CCAB CNC(=O)[C@H]1CCCCN1C(=O)c1cnc(C)cn1 33210013 FVNQUSPCDJKKQO-LLVKDONJSA-N 262.313 0.526 0 40 CCAB Nc1ccc(S(N)(=O)=O)cc1Br 12522340 KQEVQYJWCZRLTJ-UHFFFAOYSA-N 251.105 0.679 0 40 CCAB in-vivo C[C@H](OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)NC(N)=O 107327793 OZCLPAFEKQLLAK-XSPKLOCKSA-N 254.286 0.549 0 40 CCAB COc1ccc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)cn1 48018421 JGFGQJRFYOOLDO-SECBINFHSA-N 299.352 0.646 0 40 CCAB CCN(CC)CCNC(=O)Cn1nnc2ccccc21 28224708 AUHBBFHPSPKKDY-UHFFFAOYSA-N 275.356 0.889 0 40 CCAB Cn1c(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc2occc21 36357637 CQPNTTGKONPTCA-MRVPVSSYSA-N 282.321 0.688 0 40 CCAB O=C(NCCc1ccccn1)[C@H]1C[C@@H]2CCNC[C@@H]2O1 306129053 HSPYMTDQCQKYEE-YUTCNCBUSA-N 275.352 0.507 0 40 CCAB Nc1nc(C(F)(F)F)c(Br)c(=O)n1N 2558737 MQGUIHMFRJISAF-UHFFFAOYSA-N 273.012 0.321 0 40 CCAB in-vitro CNC(=O)NC(=O)COC(=O)Cc1ccc(Cl)cc1 3402359 UQYASQVCWVYMNZ-UHFFFAOYSA-N 284.699 0.881 0 40 CCAB c1cncc(CNCc2cnc(N3CCOCC3)nc2)c1 62717752 ZNXTVRDWYNYYPW-UHFFFAOYSA-N 285.351 0.998 0 40 CCAB O=C(C[C@H]1SCCNC1=O)NCCc1ccccc1 13844973 FVWIUGWBXGQJIE-GFCCVEGCSA-N 278.377 0.967 0 40 CCAB CC(=O)N[C@@H](C(=O)N(C)Cc1nnc2n1CCC2)C(C)C 69349481 RCJDZKHWMXTECE-CYBMUJFWSA-N 293.371 0.343 0 40 CCAB C[C@H](CC(=O)NCCS(N)(=O)=O)C1CCCCC1 69451304 UYBDTAFTHNMKSZ-SNVBAGLBSA-N 276.402 0.998 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 9596410 IGDIHDFDSLNDHG-CQSZACIVSA-N 275.308 0.542 0 40 CCAB C[C@H](NC(=O)c1cc(F)cc2cccnc12)C(N)=O 97055595 TUSWLNWOQSQMTK-ZETCQYMHSA-N 261.256 0.978 0 40 CCAB CCn1cc(C(=O)N2CCC[C@H](n3cncn3)C2)cn1 72284777 RJAGRYUBHZHSSG-LBPRGKRZSA-N 274.328 0.972 0 40 CCAB CCc1nc(C)c(C(=O)N2CCO[C@H](C(=O)O)C2)o1 72469135 VBISYAPNUYLIQE-QMMMGPOBSA-N 268.269 0.471 0 40 CCAB NS(=O)(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 74039505 NXQQXTTYFUSDAG-JTQLQIEISA-N 266.326 0.903 0 40 CCAB O=C(N[C@@H]1CNC[C@@H]2CCCO[C@@H]21)c1ccno1 306140011 UHDIGBVKMQOEFI-NGZCFLSTSA-N 251.286 0.171 0 40 CCAB COCCCNC(=O)[C@H]1Cc2ccccc2C(=O)O1 32675565 WYYFQKWPCFXDAR-GFCCVEGCSA-N 263.293 0.921 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@H](c2cnccn2)C1 72357171 ZNAOXBLAQYLTPD-JTQLQIEISA-N 270.358 0.462 0 40 CCAB O=C(NS(=O)(=O)c1cnccn1)[C@@H]1C[C@@H]1C1CC1 152420837 HBRGCJDNXUQLRH-RKDXNWHRSA-N 267.310 0.328 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)COc2ccccc2F)CCO1 72378233 AFULVHHBZSQEPQ-CQSZACIVSA-N 296.298 0.307 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccccc1O 36360910 DYEADKGEKBXIGU-UHFFFAOYSA-N 251.286 0.009 0 40 CCAB COc1ccc(S(=O)(=O)N2CCNCC2)c(C)c1 34682013 ANEKWZHDEMICHW-UHFFFAOYSA-N 270.354 0.598 0 40 CCAB CC(C)(C)OC(=O)[C@@H]1CCCN2CCC[C@@H](N)C(=O)N12 71259669 VEHCGRZUQHIHEU-MNOVXSKESA-N 283.372 0.657 0 40 CCAB Cc1ccc(CN2CN=C(NS(C)(=O)=O)NC2)cc1 40387234 UKIDHRFGXUNPNZ-UHFFFAOYSA-N 282.369 0.220 0 40 CCAB CC(C)[C@@H](NCc1ncc[nH]1)C(=O)N1CCOCC1 84053471 JMJDURHWCICLDA-GFCCVEGCSA-N 266.345 0.383 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)cc1 96081152 WTJWPJQYWHVKPF-RYUDHWBXSA-N 280.349 0.647 0 40 CCAB Cn1c(=O)n(C)c2cc(NC(=O)C3CCNCC3)ccc21 98165849 KIXFJHREXASKTM-UHFFFAOYSA-N 288.351 0.815 0 40 CCAB COCCN1CCC2(CCN(c3ncccn3)CC2)C1=O 96157766 UPOVEHIIILXQNH-UHFFFAOYSA-N 290.367 0.942 0 40 CCAB CN(C)C(=O)[C@]12COC[C@H]1CN(Cc1cccnc1)C2 96207056 BQVGFHISZBSTMQ-UKRRQHHQSA-N 275.352 0.618 0 40 CCAB Cn1cnn(CC(=O)N2CCc3sccc3C2)c1=O 95442535 JUFJFJULASJNAH-UHFFFAOYSA-N 278.337 0.228 0 40 CCAB CN(C)C(=O)c1cnc2n1CCN([C@H]1CCOC1)C2 247946940 BBXTYIWVPANHDS-JTQLQIEISA-N 264.329 0.189 0 40 CCAB CCN1CC[C@H](NC[C@H]2CCCS2(=O)=O)[C@@H](C)C1 245339455 SYFKPUVDHOPKDG-XQQFMLRXSA-N 274.430 0.884 0 40 CCAB CN(C)c1nccnc1C1CCN(CCO)CC1 257258959 KWFMBGASAFSCTA-UHFFFAOYSA-N 250.346 0.714 0 40 CCAB COCC(=O)N(C)C[C@@]1(O)CCN(c2ccccn2)C1 257334537 YGJBLOAGPCVGOH-AWEZNQCLSA-N 279.340 0.128 0 40 CCAB O=C(N[C@H]1CCCNC1=O)c1cncc(-c2cncnc2)c1 257268137 MKJXNOLTPFSJGM-ZDUSSCGKSA-N 297.318 0.547 0 40 CCAB Cc1oncc1C(=O)NCc1nc(-c2cnn(C)c2)no1 390831784 UXSTYYYXISSOQR-UHFFFAOYSA-N 288.267 0.697 0 40 CCAB COCCNS(=O)(=O)c1cc(Cl)ccc1C(=O)O 578235282 UDADXGHPKYBLPT-UHFFFAOYSA-N 293.728 0.963 0 40 CCAB Cc1nnsc1C(=O)N1CCN(c2nccn2C)CC1 49342719 AWALRAYOHGHNMJ-UHFFFAOYSA-N 292.368 0.542 0 40 CCAB COC[C@@H](C)NC(=O)Cn1c(-c2cccs2)noc1=O 60059038 QQLGYYJDPVXBGQ-MRVPVSSYSA-N 297.336 0.716 0 40 CCAB COC(=O)[C@@H]1CC(=O)NN1c1ncccc1Cl 34547261 SHEDCLCLCJLNPZ-ZETCQYMHSA-N 255.661 0.518 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@H](C)O1 5373103 LVWXNMFBEPMGEA-WKSBVSIWSA-N 265.309 0.927 0 40 CCAB C[C@H](NC(=O)C[C@H](NCCO)C(=O)O)c1ccccc1 16737540 QLNSYTMSXJSFRR-JQWIXIFHSA-N 280.324 0.289 0 40 CCAB CCC(=O)NC(=S)N1CCC(C(=O)OC)CC1 226346313 GZMJQBCHORPDDY-UHFFFAOYSA-N 258.343 0.683 0 40 CCAB O=C(N[C@H]1CCSC1=O)c1cc(N2CCCC2)ncn1 225536363 JMZGKOHHLSLECZ-VIFPVBQESA-N 292.364 0.839 0 40 CCAB Cc1cc(C(=O)NCC2(O)CSCCSC2)no1 1888844623 QMTHXEQNYQRDTN-UHFFFAOYSA-N 288.394 0.924 0 40 CCAB OC[C@H]1CN(c2ncnc3cc(F)ccc23)C[C@@H]1CO 1889098450 QHTFQTHHIIRONG-NXEZZACHSA-N 277.299 0.806 0 40 CCAB C[C@H]1CN(Cc2cc(=O)n3ccsc3n2)CCO1 22514764 FMKWERZPOQLXLF-VIFPVBQESA-N 265.338 0.977 0 40 CCAB CC(=O)N[C@@H](C(=O)N1CCC2(CC1)OCCO2)C(C)C 24995889 OXIMVRWWOSDCCM-GFCCVEGCSA-N 284.356 0.513 0 40 CCAB COCC[C@@H]1CO[C@]2(CCN(C(=O)C3CC(O)C3)C2)C1 1565553959 IBGFMJNCGYAPPR-LFUGVXIPSA-N 283.368 0.801 0 40 CCAB CCCN1CN2C(=O)N[C@@H]3[C@H]2N(C1)C(=O)N3C(C)(C)C 15080717 SNYYRSJQBBUGSN-VHSXEESVSA-N 281.360 0.841 0 40 CCAB CS(=O)(=O)NCCCNC(=O)c1cccc(F)c1 31217024 JSUYDVWAUOZNBU-UHFFFAOYSA-N 274.317 0.495 0 40 CCAB O=C(O)[C@@H](O)CSc1nnnn1-c1ccccc1 20436124 OMQIMDAMRTUSKU-QMMMGPOBSA-N 266.282 0.200 0 40 CCAB O=C(NC[C@H]1CCCO1)c1sccc1-n1cnnn1 40523212 MCIAIAAIXMZZBA-MRVPVSSYSA-N 279.325 0.633 0 40 CCAB O=C(NC[C@H](O)COc1ccccc1)c1cnccn1 40514213 BGURVYXSWZBGCY-NSHDSACASA-N 273.292 0.646 0 40 CCAB C[C@H](Cc1ccco1)NS(=O)(=O)c1cnn(C)c1 40528055 PPHQXGHWSJQHDR-SECBINFHSA-N 269.326 0.923 0 40 CCAB CN1CCN(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 40524776 ORVQBLXSMNLUKL-CYBMUJFWSA-N 291.351 0.639 0 40 CCAB O=C(NCCCN1CCOCC1)c1n[nH]c2c1CCCC2 20572359 LRVMUSYIJNSBBI-UHFFFAOYSA-N 292.383 0.741 0 40 CCAB CN(C)C(=O)Cc1nc(CSc2nnnn2C)cs1 32831940 HCSHCSOAOKNAIF-UHFFFAOYSA-N 298.397 0.590 0 40 CCAB Cc1cc(NN)nc(NS(=O)(=O)c2ccccc2)n1 270444 LGSZZZYFJJSGEZ-UHFFFAOYSA-N 279.325 0.871 0 40 CCAB CN1N=C(C(=O)N2CCO[C@H]3CCCC[C@@H]32)CCC1=O 46493800 PFGYLURXQCNJCA-RYUDHWBXSA-N 279.340 0.765 0 40 CCAB COCCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O 2626644 WAFZSIRRUJOLEY-UHFFFAOYSA-N 297.355 0.394 0 40 CCAB COCc1nc(C(=O)N2CCNC(=O)[C@H]2C(C)C)cs1 78452287 QDRIMDIZOXXHBR-LLVKDONJSA-N 297.380 0.886 0 40 CCAB COC(=O)CN1C(=O)NC(C2CC2)(C2CC2)C1=O 78404281 BKJURAWNUVEODE-UHFFFAOYSA-N 252.270 0.270 0 40 CCAB COc1ccc(S(=O)(=O)N2CCNC(=O)C2)c(C)c1C 78770862 TWIYIEBVXQAYCQ-UHFFFAOYSA-N 298.364 0.433 0 40 CCAB Cc1cnc(C(=O)NCC(=O)OC(C)(C)C)cn1 78736183 KKXHZXQJUNUGLE-UHFFFAOYSA-N 251.286 0.857 0 40 CCAB CCCNC(=O)[C@@H](C)NS(=O)(=O)N(C)C(C)C 32929473 QTPUKCDIZQESIY-SECBINFHSA-N 265.379 0.076 0 40 CCAB Cc1ccn([C@H](C)C(=O)Nc2cnn(C)c2C(N)=O)n1 2778517 HYSZFDFNIJYQKW-MRVPVSSYSA-N 276.300 0.224 0 40 CCAB O=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)O 4800918 JMJWCANHASMNST-ZETCQYMHSA-N 253.210 0.050 0 40 CCAB endogenous,in-man N[C@@H](CC(=O)O)c1cnc(N2CCCCC2)nc1 8730926 DKXXHSPIDVBBOH-JTQLQIEISA-N 250.302 0.941 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)COC)cc1 22624798 AAERFCQNFCQYIK-SECBINFHSA-N 286.353 0.359 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@H]3[C@H]4[C@@H]3[C@@H]2[C@]2(F)[C@H]1[C@@H]42 104052638 SIQCAIIBAJDPFO-QPYDFXMUSA-N 297.289 0.740 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N2CCNC[C@@H]2C)C1 54371387 OORYSZQYRLEKRE-QWRGUYRKSA-N 261.391 0.257 0 40 CCAB COCCN(CC(N)=O)C(=O)c1cc(C)c(F)cc1F 96451214 MUFWJWXNJPCJJT-UHFFFAOYSA-N 286.278 0.847 0 40 CCAB Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O 34486106 UTOUDGYTVUHTTG-UHFFFAOYSA-N 259.187 0.651 0 40 CCAB C/N=c1\sn(Cc2ccccc2)c(=O)n1CC(=O)O 103693421 XBXHNZZRAOWDAR-QBFSEMIESA-N 279.321 0.375 0 40 CCAB CC[C@H](C)NC(=O)CN1CCN(c2ncccn2)CC1 56117914 QMOPVIDROGBBCY-LBPRGKRZSA-N 277.372 0.513 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N2CCCC[C@@H]2CN)C1 44556651 OKRHMULBXBRZDZ-NWDGAFQWSA-N 275.418 0.776 0 40 CCAB C[C@@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)CCO1 44892777 XORXOJLLXYJNKZ-SNVBAGLBSA-N 273.296 0.523 0 40 CCAB CC(C)CNC(=O)[C@H](C)N1CCN(C(=O)C2CC2)CC1 44874219 WUXITZUHKLCLTO-LBPRGKRZSA-N 281.400 0.701 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1 3240595 ZXHQEFHZJSIGSE-SNVBAGLBSA-N 299.304 0.067 0 40 CCAB Cc1occc1C(=O)NN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 101553387 IXLCLBNAMNDOBU-XWLWVQCSSA-N 290.275 0.395 0 40 CCAB CS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1 45173804 PECRYOBNUYLFSF-QWRGUYRKSA-N 297.332 0.427 0 40 CCAB Cc1ccc(OC[C@H](O)CN2C(=O)CNC2=O)cc1 24085108 YMCXSRYWZZJCCS-SNVBAGLBSA-N 264.281 0.287 0 40 CCAB CC(C)NC(=O)[C@@H]1CN(CC2CC2)Cc2ncnn2C1 306136534 PWCMNCFGGYHXOP-GFCCVEGCSA-N 277.372 0.645 0 40 CCAB O=C1NCCCC[C@@H]1Sc1nnnn1C[C@@H]1CCCO1 11468749 NTXQCJQOFDPOKP-UWVGGRQHSA-N 297.384 0.613 0 40 CCAB Cc1cc(=O)n2ncnc2n1C[C@@H](O)c1ccccc1 48545595 VNTOZVSQFIBZGB-GFCCVEGCSA-N 270.292 0.933 0 40 CCAB CCOC(=O)[C@H](C)NC(=O)CN1CCSC1=O 49118642 QXUKAJSRCROUGF-ZETCQYMHSA-N 260.315 0.223 0 40 CCAB CC(C)N(C)C(=O)CN1C[C@@H](C(N)=O)Oc2ccccc21 9379088 JTVGCINUQNBDLU-ZDUSSCGKSA-N 291.351 0.606 0 40 CCAB C[C@]1(C(=O)N2CCOCC2)Oc2ccccc2NC1=O 4038455 MDOKGFLONBSVKA-AWEZNQCLSA-N 276.292 0.635 0 40 CCAB CC(C)NC(=O)C(=O)Nc1ccc(Cn2cncn2)cc1 13691484 RKRBGPBDOIOMAS-UHFFFAOYSA-N 287.323 0.790 0 40 CCAB CC(C)N(C)S(=O)(=O)c1cccc(C(N)=O)c1 14121334 OZUVGSPEGQNJJT-UHFFFAOYSA-N 256.327 0.814 0 40 CCAB C[C@H](OC(=O)CCNC(=O)Nc1ccccc1)C(N)=O 5804038 DBJXLSQDCRAPCY-VIFPVBQESA-N 279.296 0.615 0 40 CCAB CC1(C)[C@@H](C(=O)NCCCn2ccnc2)[C@H]1C(=O)O 71280593 CHHZZPYZUITKGY-ZJUUUORDSA-N 265.313 0.746 0 40 CCAB Cc1ccc(C(=O)NS(=O)(=O)C[C@H]2CCCO2)nc1C 408493062 AZPDSYQMQPWJDC-LLVKDONJSA-N 298.364 0.937 0 40 CCAB Cc1cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c(C)s1 8247251 HNMWVPWLFSCIJN-UHFFFAOYSA-N 280.305 0.968 0 40 CCAB Cc1ccoc1C(=O)N1CCN(C[C@@H](C)O)CC1 71871108 HSZOJTCYUMYMPA-LLVKDONJSA-N 252.314 0.727 0 40 CCAB CCn1cc(C2CCN(CC(=O)NC(=O)NC)CC2)cn1 97203094 XBVVIYJZCSVDBZ-UHFFFAOYSA-N 293.371 0.538 0 40 CCAB COc1ccc(NC(=O)CCN2CCN(C)CC2)cn1 72403426 QFGLOJOOCOWNEL-UHFFFAOYSA-N 278.356 0.666 0 40 CCAB CN(C)C(=O)CN(CCS(C)(=O)=O)C(C)(C)C 95428216 ACAJMBMYZLFGHT-UHFFFAOYSA-N 264.391 0.220 0 40 CCAB O=C(C[C@H]1NC(=O)NC1=O)Nc1cnn(-c2ccccc2)c1 97931237 FLEUCKSGJDYXHH-LLVKDONJSA-N 299.290 0.409 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)/C=C/c1cccnc1 88375204 VQLMIIUEUFUXDH-PGLGOXFNSA-N 262.265 0.407 0 40 CCAB Cn1ncnc1NC(=O)N[C@H]1CCCC[C@@H]1CO 95977107 VKUZOJBKNGNRCO-BDAKNGLRSA-N 253.306 0.488 0 40 CCAB COC(=O)[C@@H]1CN(Cc2cnn(C)c2)C[C@@H](C)O1 95965855 RJKABVYFYGFKPE-KOLCDFICSA-N 253.302 0.182 0 40 CCAB COc1ccsc1C(=O)N1CCN(CCO)CC1 75605897 DQWGRIIVIXMTPP-UHFFFAOYSA-N 270.354 0.507 0 40 CCAB CCc1ccc(CNC(=O)C(=O)N[C@@H](CC)CO)cc1 408706643 BNJIVVQNMDIIMN-ZDUSSCGKSA-N 278.352 0.752 0 40 CCAB O=S(=O)(c1cc(F)ccc1F)N1CCNCC1 34866164 HNNLKHHDDQOFIX-UHFFFAOYSA-N 262.281 0.559 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@](C)(O)C2CC2)no1 62021753 LIQUYZVWWLWXLP-LBPRGKRZSA-N 267.285 0.199 0 40 CCAB CCOc1ccccc1NC(=O)C1CN(S(C)(=O)=O)C1 70817448 YNQPOOOCTNIPCI-UHFFFAOYSA-N 298.364 0.915 0 40 CCAB CN(CCc1nnnn1-c1ccccc1)CC(C)(C)O 75745914 GDRBUVPOLBRMKZ-UHFFFAOYSA-N 275.356 0.908 0 40 CCAB CN1CCC[C@@H](C(=O)NCCCN2CCCC2)C1 72816748 MHEYAPLOIYWPMB-CYBMUJFWSA-N 253.390 0.930 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@H]1CC(=O)N(CC(C)C)C1 46217935 OZTWYDKUZPVQNG-JTQLQIEISA-N 284.356 0.559 0 40 CCAB COC(=O)[C@]12COC[C@H](Cc3ccccc3)N1C(=O)OC2 329780378 RTOIKYXSABHGTN-SWLSCSKDSA-N 291.303 0.992 0 40 CCAB CNC(=O)[C@H](NCCO[C@H]1CCCCO1)C(C)C 193089311 KIQVDMPDDPKSJG-NWDGAFQWSA-N 258.362 0.890 0 40 CCAB CCOC(=O)c1cnc(NC(=S)NCCCO)nc1C 225196057 RHYJEIGQFPQJBJ-UHFFFAOYSA-N 298.368 0.631 0 40 CCAB O=C(NCc1ccccc1)C(=O)NC[C@@H](O)c1ccoc1 75171932 GJJHWISXVVHHLP-CYBMUJFWSA-N 288.303 0.746 0 40 CCAB Cc1noc(C)c1C(=O)N[C@H]1CCc2nnc(C)n2C1 97198484 COTCMCBRWULKQO-JTQLQIEISA-N 275.312 0.936 0 40 CCAB O=C(NCc1cc(=O)n2c(n1)CNCCC2)c1ccco1 96059644 DYSRQVUYABCMAM-UHFFFAOYSA-N 288.307 0.260 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccco3)C[C@H]2N1C 96054203 OEWXOZUSNMILDE-WCFLWFBJSA-N 263.341 0.530 0 40 CCAB CC(C)N1CCOC[C@]2(CN(C(=O)N(C)C)CCO2)C1 96049765 GZRUWBUTXRKDFB-CQSZACIVSA-N 285.388 0.480 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)CO 242648946 RMAFVSWNPSFVRM-HBNTYKKESA-N 275.757 0.540 0 40 CCAB COCCN1C[C@H]2O[C@H](C[C@H]2C(=O)N2CCCC2)C1 247823563 DXHIWANSKMESFO-JHJVBQTASA-N 268.357 0.345 0 40 CCAB COCCCNC(=O)CN1C[C@H]2[C@@H]3CCCCN3C[C@H]2C1 245289679 DLCBXIADOXVDDX-KFWWJZLASA-N 295.427 0.555 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cccnn1 257311855 ULHLQOMSOFTLAM-LLVKDONJSA-N 273.296 0.722 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2 252516135 QFZIYKCGKKKGOG-MXWKQRLJSA-N 284.289 0.627 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCC[C@@H](C(N)=O)C2)n1 53367081 USBGIJPBGSNTHI-LLVKDONJSA-N 264.329 0.224 0 40 CCAB Cc1nc[nH]c1CN1CC[C@H](O)[C@]2(CCCO2)C1 257340134 ZESHYKOKUAUERH-STQMWFEESA-N 251.330 0.834 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC1CCCCC1 44441061 SXUGRBNHBQFXFU-UHFFFAOYSA-N 265.313 0.363 0 40 CCAB C[C@H](C(=O)N1CCCC[C@H]1Cn1cccn1)S(C)(=O)=O 69740205 GCXMHNHRJXXYLC-NEPJUHHUSA-N 299.396 0.697 0 40 CCAB COc1ccc(NC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cn1 65399551 RTWFXULPWDZSHA-JTQLQIEISA-N 299.352 0.741 0 40 CCAB CCOC(=O)CNC[C@@H](Cc1ccc(F)cc1)C(N)=O 97101327 ZUADBASGAOKUHS-LLVKDONJSA-N 282.315 0.622 0 40 CCAB CN1CCO[C@H](C(=O)N2CCOC[C@@H]2c2cccn2C)C1 97162822 OIPKCLXNKKYWII-KGLIPLIRSA-N 293.367 0.256 0 40 CCAB CN(C)c1ccc(NC(=O)[C@@H]2CCC(=O)NC2)cn1 89326676 FFGORFQSXQRGGM-SECBINFHSA-N 262.313 0.612 0 40 CCAB Cc1cn([C@H]2CN(C3CCCCC3)C[C@@H]2O)c(=O)nc1O 1615190882 KEDZGUOIUMRHSD-STQMWFEESA-N 293.367 0.808 0 40 CCAB CC(=O)N(C)[C@@H]1CCOC2(CCN(C3COC3)CC2)C1 1615159280 VDUNWPGNMADHFD-CYBMUJFWSA-N 282.384 0.877 0 40 CCAB CCCc1nnsc1C(=O)N1CC(Cn2cncn2)C1 952964641 JQGDHCUUAQLMPA-UHFFFAOYSA-N 292.368 0.854 0 40 CCAB CC(=O)c1ccc(OCC(=O)N2CCNC2=O)cc1 11024322 REPSNFRKDZQQBE-UHFFFAOYSA-N 262.265 0.820 0 40 CCAB CO[C@@H]1OCC[C@H](n2c(C)cc3c(N)ncnc32)[C@H]1O 5487757 QQNOXGJKYUANJP-OPQQBVKSSA-N 278.312 0.617 0 40 CCAB COCC(=O)Nc1cccc(C(=O)Nn2cnnc2)c1 14405874 AWFKHIDWLTZVDQ-UHFFFAOYSA-N 275.268 0.247 0 40 CCAB C[C@H](Cn1cncn1)NC(=O)c1cnc2ccccn2c1=O 19457966 KXLMGHTVIXJGIJ-SNVBAGLBSA-N 298.306 0.105 0 40 CCAB CC(=O)NCC(=O)N[C@H](C)Cn1nnc2ccccc21 19575490 HOKQUKMESZAIBI-SECBINFHSA-N 275.312 0.072 0 40 CCAB O=C(NCCn1nc(C2CC2)ccc1=O)[C@@H]1CCCO1 575608397 NHSCEGVKZSPUND-LBPRGKRZSA-N 277.324 0.416 0 40 CCAB O=C([C@@H]1CN(c2ncc(F)cn2)CCO1)N1CCCCC1 1888835139 YDTCKESZCKOMGW-LBPRGKRZSA-N 294.330 0.833 0 40 CCAB CC(=O)Nc1ccc(OC[C@@H](O)Cn2cncn2)cc1 4727750 JSEVTBVNTQZQMJ-LBPRGKRZSA-N 276.296 0.676 0 40 CCAB O=C(O)Cn1nc(-c2ccc(Br)o2)oc1=O 20358057 HZFLUPWVUHTEMH-UHFFFAOYSA-N 289.041 0.943 0 40 CCAB CC(C)CO[C@@H](C)C(=O)N1CCN(S(C)(=O)=O)CC1 40520931 ODEQETUAZRZEGP-NSHDSACASA-N 292.401 0.151 0 40 CCAB Cc1nnc(CN2CCO[C@H](CNc3cccnn3)C2)o1 76049880 UNXSALAYKLVLPE-LLVKDONJSA-N 290.327 0.481 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCc1ccccc1 1230025 HAUYFFDGFFLJSE-RFGFWPKPSA-N 287.315 1.000 0 40 CCAB CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 3312692 ADGCZIWQCBLKLX-UHFFFAOYSA-N 276.292 0.720 0 40 CCAB Cc1cc(=O)n(C)c(=O)n1CCCCN1CCCC1 4558121 UWWZQCVMCYLHDM-UHFFFAOYSA-N 265.357 0.731 0 40 CCAB COC(=O)CSc1nc2ccccc2c(=O)n1OC 542698 SHGPJEYFQKDNHO-UHFFFAOYSA-N 280.305 0.720 0 40 CCAB CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N)O1 57678754 SHQAHGPRANRAGI-WLRJLXCNSA-N 259.302 0.342 0 40 CCAB in-vitro Cc1ccc([C@H](C)NC(=O)CN(C)CC(N)=O)cc1C 47628918 RSNSDMDYWAXRAA-LBPRGKRZSA-N 277.368 0.898 0 40 CCAB NC(=O)C1CCN([C@@H](C(N)=O)c2ccccc2)CC1 26160567 BZLLJYAVORZQBE-GFCCVEGCSA-N 261.325 0.410 0 40 CCAB O=C(Nn1cnnc1S)c1n[nH]c2ccccc12 28821122 BUIRYIVLSIYQRO-UHFFFAOYSA-N 260.282 0.827 0 40 CCAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 104185685 GPNREHKZGHJKRZ-RXKWGBCNSA-N 267.281 0.258 0 40 CCAB CNC(=O)NC(=O)CNc1cc2c(cc1F)CCC(=O)N2 25749465 DQDZUHWEGYZIAC-UHFFFAOYSA-N 294.286 0.578 0 40 CCAB CN(C(=O)c1n[nH]c2ccccc12)[C@H]1CCS(=O)(=O)C1 12548308 AKJNLGMMVHNFAD-VIFPVBQESA-N 293.348 0.822 0 40 CCAB CN1N=C(C(=O)NC[C@@H](c2ccco2)N(C)C)CCC1=O 44895484 NFYHSTJPABRALR-NSHDSACASA-N 292.339 0.607 0 40 CCAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)O)C1=O 36722470 OEZIAIOUOFQRSO-CYBMUJFWSA-N 292.247 0.267 0 40 CCAB in-vitro CN1CC(=O)N(C[C@H](O)COc2ccc(F)cc2)C1=O 12980209 KQPDKRBSNUHTJJ-JTQLQIEISA-N 282.271 0.459 0 40 CCAB O=C(NC1CC1)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1 9060171 WWJUKBHCWYQHEC-VIFPVBQESA-N 286.339 0.848 0 40 CCAB CCC(=O)c1c(O)[nH]c(=O)n(-c2ccc(OC)cc2)c1=O 4705549 JXGVSGNLRWLPSG-UHFFFAOYSA-N 290.275 0.833 0 40 CCAB COc1ccc(OCCCN2CCNC(=O)C2)cc1 7450504 OCJHQOFUGIYWAO-UHFFFAOYSA-N 264.325 0.896 0 40 CCAB Cc1nnc(S[C@@H](C)C(=O)NC(N)=O)n1C1CC1 8248926 OVBXAAAWUQQBMU-YFKPBYRVSA-N 269.330 0.597 0 40 CCAB C[C@@H]1CN(S(N)(=O)=O)C[C@H](c2ccsc2)O1 96469321 MWHFUBVLVBMLFY-VXNVDRBHSA-N 262.356 0.713 0 40 CCAB Cc1cc(C)n(C2CN(CC(=O)Nc3nncs3)C2)n1 69899729 AHSCAEDSQLKWHO-UHFFFAOYSA-N 292.368 0.847 0 40 CCAB C[C@H]1NC(=S)N(CC(=O)NC2CCCCC2)C1=O 69630148 SVWUSXDNPXLLTA-MRVPVSSYSA-N 269.370 0.541 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)C[C@@H](C)OC)CC1 69950952 DGTTYMBHYWSJSS-VXGBXAGGSA-N 258.362 0.327 0 40 CCAB NC1CCN(C(=O)c2cn(-c3ccccc3)nn2)CC1 72221283 IPOBLCZYKOCNLX-UHFFFAOYSA-N 271.324 0.831 0 40 CCAB C/C=C/C[S@](=O)[C@@H](C)C(=O)N1CCN(C(C)=O)CC1 95417634 MSEUWXMYWGWZAF-XYLOETBNSA-N 286.397 0.390 0 40 CCAB Cc1csc(C(=O)NCCc2n[nH]c(C)n2)n1 89705262 OSXLHWOFHHALNG-UHFFFAOYSA-N 251.315 0.851 0 40 CCAB CC(=O)N1CCC(NC(=O)c2ccc(=O)n(C)c2)CC1 89930488 GLYQHBRRXWRNGW-UHFFFAOYSA-N 277.324 0.126 0 40 CCAB COC(=O)c1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1 409378567 QDVCETAFWMBFCV-JTQLQIEISA-N 272.264 0.649 0 40 CCAB CN1C(=O)N/C(=C/c2ccc(OCC(N)=O)cc2)C1=O 409190490 ONJASAWMRMISKO-UXBLZVDNSA-N 275.264 0.073 0 40 CCAB CNCCCNC(=O)C(=O)Nc1ccc(O)cc1 36359067 YUYHZLULXCPXOU-UHFFFAOYSA-N 251.286 0.056 0 40 CCAB COCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)o1 72241068 DWHXBMBCCVJZOY-LBPRGKRZSA-N 280.324 0.842 0 40 CCAB O=c1ccc(S(=O)(=O)NC2CCCCC2)c[nH]1 36828711 ZJMZSITWQIDYSY-UHFFFAOYSA-N 256.327 0.986 0 40 CCAB CC(=O)N1CCN[C@@H](c2cccc(C(=O)N(C)C)c2)C1 72366067 QROGNDPVTXJAEK-CQSZACIVSA-N 275.352 0.881 0 40 CCAB Cn1nccc1CN1CCO[C@H](C(=O)NC2CCCC2)C1 72392164 AXKQTZVWMWDXSV-AWEZNQCLSA-N 292.383 0.680 0 40 CCAB COc1cc(NC(=S)NC[C@@H]2CCCO2)ncn1 225182680 CMMRLJSMDLOCCE-QMMMGPOBSA-N 268.342 0.951 0 40 CCAB COc1cccnc1NC(=S)NCCN1CCCC1=O 225812950 CZDYKWFILWAILU-UHFFFAOYSA-N 294.380 0.999 0 40 CCAB O=C(Cn1ccc(=O)c2cc(F)ccc21)N1CCOCC1 225751820 NMXJFNZARLPXES-UHFFFAOYSA-N 290.294 0.999 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)CN 83318335 JMOMHGOKJCMSLB-VHSXEESVSA-N 271.361 0.897 0 40 CCAB C[C@H](C(=O)N(C)CCS(C)(=O)=O)N1CCCCCC1 96436337 BPGJDWKEHGZUGB-GFCCVEGCSA-N 290.429 0.754 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)C(=O)O 242495152 FWZNBPRMJSJVHU-CKYFFXLPSA-N 287.312 0.508 0 40 CCAB CC(=O)N1CCC(C(=O)N2CC[C@H](c3ccn[nH]3)C2)CC1 257267693 MIKUYESKNKNILH-ZDUSSCGKSA-N 290.367 0.984 0 40 CCAB Cc1cnc(C(=O)N2CCO[C@H](c3cnccn3)C2)cn1 257245044 INWULJRSPPAENY-ZDUSSCGKSA-N 285.307 0.789 0 40 CCAB COCC(C)(C)C(=O)N1CC[C@H](O)C(F)(F)C1 617809296 NGOQEJKPAHLSMN-QMMMGPOBSA-N 251.273 0.888 0 40 CCAB CC[C@H](C(=O)O)N(C)S(=O)(=O)C[C@@H]1CCOC1 547910908 ZDKMWAJBPIUHHK-RKDXNWHRSA-N 265.331 0.148 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccncc1 585276483 PAUWWDKONJQJDF-AWEZNQCLSA-N 277.324 0.578 0 40 CCAB COCCN1[C@H]2CC[C@H]1CN(C(=O)Cc1nc(C)no1)C2 585110151 PRKRNOIMFFLWRW-RYUDHWBXSA-N 294.355 0.242 0 40 CCAB CN(C)C(=O)C[C@H]1CN(CC2CCOCC2)C[C@@H]1O 585276610 QKJSIIINZUMUCV-STQMWFEESA-N 270.373 0.184 0 40 CCAB C[C@H]1COCCN1C(=O)N[C@H](C)Cn1cccn1 44969714 CHNRTFUVYXKYCT-MNOVXSKESA-N 252.318 0.702 0 40 CCAB CC(C)(NCC(N)=O)C(=O)NCC1CCCCC1 97230481 LLRHBVLYVPBVFJ-UHFFFAOYSA-N 255.362 0.536 0 40 CCAB CC(C)[C@H](Sc1nncs1)C(=O)NC(N)=O 5101182 ADFBSPMMVMURKV-YFKPBYRVSA-N 260.344 0.850 0 40 CCAB Nc1nccc2c1ncn2[C@@H]1OC(CO)=C(O)[C]1O 1560405132 AXTFWTQUOPQASA-LLVKDONJSA-N 263.233 0.209 0 40 CCAB CN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O 8091635 GJAWJXULJWVBBL-FNORWQNLSA-N 263.209 0.823 0 40 CCAB COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O 13760474 HPOCGNHBIFZCAN-UHFFFAOYSA-N 276.296 0.955 0 40 CCAB in-vitro Cc1[nH]c(=O)[nH]c(=O)c1NCn1nnc2ccccc21 16249525 ZUKDACDDTXIDJH-UHFFFAOYSA-N 272.268 0.186 0 40 CCAB C[C@@H]1CCCCN1C(=O)C1=CCN(S(C)(=O)=O)C1 19496250 UPWQCGUXEBLNRU-SNVBAGLBSA-N 272.370 0.589 0 40 CCAB CCOC(=O)[C@H]1CNC[C@@]12COc1ccccc1C(=O)N2 19530474 RSMVICFNLKXYOE-IAQYHMDHSA-N 290.319 0.330 0 40 CCAB CNC(=O)[C@]1(C)CN(Cc2cnn(C)c2C)CCO1 19746967 GRVCCDUFXWQULN-ZDUSSCGKSA-N 266.345 0.065 0 40 CCAB CCOCCCNC(=O)c1c(O)nc2ccccn2c1=O 9830209 LLCWXNITXBJQOM-UHFFFAOYSA-N 291.307 0.557 0 40 CCAB Cc1cc(C(=O)N2CC(N3C(=O)CNC3=O)C2)c(C)o1 390825840 HTTGSXNXXKAUAY-UHFFFAOYSA-N 277.280 0.273 0 40 CCAB O=C1CC[C@@H](N2Cc3ccc(F)cc3C2=O)C(=O)N1 1942116938 HNAQSGYWVZTYEF-SNVBAGLBSA-N 262.240 0.587 0 40 CCAB Nc1nccnc1C(=O)OCc1nc(-c2cccnc2)no1 21304556 PYOSCDAPDACNOK-UHFFFAOYSA-N 298.262 0.861 0 40 CCAB COC[C@]1(C(=O)N2CC[C@H](C)[C@@H](OC)C2)CCNC1 261587813 JRANFMRNFMEOTP-OBJOEFQTSA-N 270.373 0.496 0 40 CCAB COC(=O)c1ccc(NC(=O)C(=O)NC2CC2)cc1 5251283 OSZBREUSZWQZRC-UHFFFAOYSA-N 262.265 0.690 0 40 CCAB Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccco1 9668070 YTJPVBOQWMNFDH-UHFFFAOYSA-N 296.308 0.282 0 40 CCAB NC(=O)COc1coc(CN2CCSCC2)cc1=O 40287052 OPDIBUDDJYDXRB-UHFFFAOYSA-N 284.337 0.053 0 40 CCAB O=C(Nc1nncs1)[C@H]1CC(=O)N(CC(F)(F)F)C1 40508653 RGZXPUXGRCBFDH-YFKPBYRVSA-N 294.258 0.887 0 40 CCAB COC(=O)C(C(=O)OC)[C@@](C)(Br)C(=O)OC 1577659 BYBFHCSTOLZYNS-SECBINFHSA-N 297.101 0.275 0 40 CCAB CCOC(=O)C(=O)CSc1nnnn1-c1ccccc1 3313576 NIOQJRVCQJURHA-UHFFFAOYSA-N 292.320 0.887 0 40 CCAB CCCNC(=O)C(=O)NCc1cccc(OC)c1 6879526 YILYWYYYJCIOQR-UHFFFAOYSA-N 250.298 0.838 0 40 CCAB COCC(=O)NC[C@H]1CC(=O)N(c2ccc(F)cc2)C1 8981484 KTYNPFZRRKPRFX-SNVBAGLBSA-N 280.299 0.941 0 40 CCAB O=C(Nc1nc[nH]n1)[C@H]1CC(=O)N(c2ccccc2)C1 12408564 ZMYKUXBDPIAJQR-VIFPVBQESA-N 271.280 0.796 0 40 CCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCC1 102226999 ARAPLEDRCPRRRD-QWRGUYRKSA-N 262.309 0.560 0 40 CCAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N(C)CC(N)=O 47629081 YLPUYWGXKFRJAB-MNOVXSKESA-N 263.341 0.669 0 40 CCAB COC[C@@H]1CN(C[C@H]2CCOC2)Cc2ccnn2C1 107210502 OSTVAZKKONMAIS-CHWSQXEVSA-N 265.357 0.998 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCO1 43700867 QDUKDBXHVOGWTB-GFCCVEGCSA-N 293.275 0.383 0 40 CCAB Cc1ccc(C(=O)N2CCO[C@@H](C(=O)O)C2)s1 43700563 CVENTMMQLDWNLT-MRVPVSSYSA-N 255.295 0.982 0 40 CCAB O=C([C@@H]1Cc2ccccc2S1)N1CCN(CCO)CC1 35186867 YHSBORHYXAXEJF-AWEZNQCLSA-N 292.404 0.840 0 40 CCAB Cn1c(N)c(Sc2ccc(F)cc2)c(=O)n(C)c1=O 3211669 SBWMCNVZIZDAOC-UHFFFAOYSA-N 281.312 0.957 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@H]1CCC(=O)NC1)c1ccco1 48094481 JNOOCSQDHYMXFL-QWRGUYRKSA-N 279.340 0.525 0 40 CCAB Cc1n[nH]c([C@@H]2CN(Cc3nnnn3C3CC3)CCO2)n1 72300125 SZUXCPAAHBDUEP-JTQLQIEISA-N 290.331 0.008 0 40 CCAB CC[C@@H]1CN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CCO1 44866957 UBLYIQSJQWNAAH-MNOVXSKESA-N 290.385 0.048 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)N2CCO[C@H](C)C2)c1 44896630 DOANHPAZFSOPMN-SNVBAGLBSA-N 298.364 0.456 0 40 CCAB O=C1CC[C@@H](NC(=O)NCc2ccc(F)cc2)CN1 58202783 YMRPWHIXBOCFAB-LLVKDONJSA-N 265.288 0.904 0 40 CCAB CC(C)C[C@H](NS(C)(=O)=O)C(=O)NCc1ccccn1 44998043 QNPRICZJZRPQPZ-LBPRGKRZSA-N 299.396 0.662 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNCCn1cncn1 58427989 ZBAKNWZQZNHQIM-UHFFFAOYSA-N 263.349 0.176 0 40 CCAB OC[C@@H](O)CSc1ncn(-c2ccccc2)n1 12855406 RFTZVDRYVACQQB-SNVBAGLBSA-N 251.311 0.713 0 40 CCAB CC(NNc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O 5025389 QCZSQYDIDRYFHI-UHFFFAOYSA-N 288.307 0.928 0 40 CCAB CC(=O)N1CCN(C(=O)CCc2c(C)nn(C)c2C)CC1 27477212 YBLQSPCCGVOGHW-UHFFFAOYSA-N 292.383 0.660 0 40 CCAB Cc1cc(NCCCN2CCCC2=O)n2ncnc2n1 4454871 JHAPNEHZYFOPOP-UHFFFAOYSA-N 274.328 0.857 0 40 CCAB CC(=O)NCCC(=O)N1CCC[C@H](n2cccn2)C1 65609649 CXJQXGYCESPFNZ-LBPRGKRZSA-N 264.329 0.573 0 40 CCAB CCNc1nc(NC(C)C)nc(N(C#N)C(=N)N)n1 4595166 WIHWKLZKZVEEOD-UHFFFAOYSA-N 263.309 0.305 0 40 CCAB CC(C)(C)NC(=O)NC(=O)COc1ccccc1C(N)=O 4550237 DZNCQEFMSLEZAL-UHFFFAOYSA-N 293.323 0.789 0 40 CCAB COc1ccc(C(=O)N2CCN(CC(C)(C)O)CC2)cn1 70942920 VPMWFXPAWJRQHG-UHFFFAOYSA-N 293.367 0.619 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)[C@@H]1COc2ccccc2O1 42478173 WJGTZQREUKBYDV-MFKMUULPSA-N 290.319 0.611 0 40 CCAB NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 19861979 WBKSJQYYEQCTGD-NSHDSACASA-N 250.298 0.747 0 40 CCAB c1cc2nc([C@@H]3CCNC3)nn2cc1N1CCOCC1 306139033 SNOYZEWXXXPTFM-LLVKDONJSA-N 273.340 0.643 0 40 CCAB C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccnc2)CC1 71871403 WGECLASMKSFQPB-NWANDNLSSA-N 289.379 0.710 0 40 CCAB CCCS(=O)(=O)N1CCN(C[C@@H](O)C2CC2)CC1 95399854 XXBFOKCCKRAPGQ-GFCCVEGCSA-N 276.402 0.115 0 40 CCAB Cc1cc(CN2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)no1 84117073 NPGYPGHCLANCEN-CQSZACIVSA-N 292.339 0.888 0 40 CCAB CC(C)N(C)CC(=O)N[C@@H]1CCc2nccn2C1 72278697 QEULKYZUXJIKIY-LLVKDONJSA-N 250.346 0.654 0 40 CCAB Nc1ccc2c(c1)C(=O)CC1(CS(=O)(=O)C1)O2 306145444 FOLSFUDPMTZXRN-UHFFFAOYSA-N 253.279 0.401 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(CO)CO 218026520 QEFFNTGEHBHPQQ-VXGBXAGGSA-N 270.350 0.558 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@](C)(C(N)=O)C2)n1 72355262 OMCCTDZTZJENJW-LBPRGKRZSA-N 250.302 0.148 0 40 CCAB CC(=O)N(C[C@@H]1CCN(C(=O)[C@H](C)N)C1)C1CC1 79417773 HINXVUAPISCIJF-GXSJLCMTSA-N 253.346 0.193 0 40 CCAB CCN(C)S(=O)(=O)N[C@H](C)c1nnc2ccccn12 88768270 ZFRCMZTYOFWPDB-SECBINFHSA-N 283.357 0.576 0 40 CCAB CNC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 224700347 BITNXVIMGBQNRU-UHFFFAOYSA-N 290.772 0.848 0 40 CCAB Cc1cnc(C)c(N2CC[C@@H](S(=O)(=O)NC(C)C)C2)n1 195563933 YOVYSQBLNCMUMB-GFCCVEGCSA-N 298.412 1.000 0 40 CCAB O=C(c1ccc[nH]c1=O)N1CCCN(C2CC2)CC1 61637845 YHGLELOTCWYLGO-UHFFFAOYSA-N 261.325 0.685 0 40 CCAB CCOC1(C(=O)NS(=O)(=O)C[C@H](C)OC)CCCC1 225471367 QIQBSPULUIVEBV-JTQLQIEISA-N 293.385 0.817 0 40 CCAB COC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)n1 225784219 YLZVJOIVTHSZJI-UHFFFAOYSA-N 295.320 0.615 0 40 CCAB COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 140048279 UKBDXPSZFQKEHF-FNFFVJSTSA-N 299.282 0.916 0 40 CCAB COCCn1cc2c(n1)[C@@H](CNC1CCOCC1)OCC2 97953875 FKZOCILFTBGOIX-CQSZACIVSA-N 295.383 0.912 0 40 CCAB CCOCc1nnc2n1CCN(Cc1cnn(C)c1)C2 96259011 PWDHTFRLANJNKH-UHFFFAOYSA-N 276.344 0.564 0 40 CCAB CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@@H]21 96043416 HVSQGHIYWWGIAY-JHJVBQTASA-N 290.367 0.796 0 40 CCAB Cc1nc([C@@H]2COCCN2S(=O)(=O)N(C)C)cs1 96215971 BMCYHMBUUXDTST-JTQLQIEISA-N 291.398 0.631 0 40 CCAB Cc1ccc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)cn1 257336118 YNGOTDOPLPHLDI-QWHCGFSZSA-N 289.335 0.462 0 40 CCAB Cc1ccc(OC[C@]2(O)CCN(CC(=O)O)C2)cc1 585268897 CXRIBVJTMMRLOO-AWEZNQCLSA-N 265.309 0.895 0 40 CCAB COC[C@@]1(CC(N)=O)CN(C2CCCC2)CCO1 585275220 AQXNTLJTTIKMFB-CYBMUJFWSA-N 256.346 0.522 0 40 CCAB Oc1nnnn1-c1ccccc1I 584884004 CRLKYEZNPPWLSL-UHFFFAOYSA-N 288.048 0.973 0 40 CCAB Cn1nccc1CNC(=O)N1CC[C@H](N2CCCC2)C1 66179529 CUVQZTUGDVYLCD-ZDUSSCGKSA-N 277.372 0.800 0 40 CCAB O=C(N[C@H]1CCOc2ccccc21)[C@@H]1COCCN1 88358878 OKXXBHLFJMQAPC-RYUDHWBXSA-N 262.309 0.615 0 40 CCAB CN(CCO)CC(=O)NC12CC3CC(CC(C3)C1)C2 5043925 HEEFXSROFRRPPN-UHFFFAOYSA-N 266.385 0.996 0 40 CCAB CC[C@H](C)Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 5424474 JVLWIYUGIAWBJL-ZETCQYMHSA-N 266.301 0.148 0 40 CCAB CCc1nnc(SCC(=O)NCc2ccccc2)n1N 5548749 YELRSUAPFIVTTM-UHFFFAOYSA-N 291.380 0.963 0 40 CCAB Cn1ccc(NC(=O)CN2CCC[C@H]2Cn2cccn2)n1 19658888 XTFCRCKTZOHWPO-LBPRGKRZSA-N 288.355 0.720 0 40 CCAB Cc1cc(C(=O)N2CCN(c3cnsn3)CC2)no1 585148775 HIOVMAZUVZJWHB-UHFFFAOYSA-N 279.325 0.797 0 40 CCAB CN(C)CCN1C[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 1565544722 OSYZCPKFMVWXQZ-NEPJUHHUSA-N 297.374 0.357 0 40 CCAB CCC(=O)Nc1nc2nc(COC)cc(O)n2n1 8854860 GPWBLCRCNBZDHP-UHFFFAOYSA-N 251.246 0.325 0 40 CCAB Cc1ccnc(N2CC[C@@](F)(C(=O)N(C)C)C2)n1 585383343 CKCBUSOEODYUGX-LBPRGKRZSA-N 252.293 0.792 0 40 CCAB CC[C@H](CO)NS(=O)(=O)c1ccc(NC(C)=O)cc1 29137 SFRGDEGBGQJQCB-SNVBAGLBSA-N 286.353 0.694 0 40 CCAB COCCn1nc(C(=O)NC(C)(C)C)ccc1=O 40467791 XWKCWVXHRKGVPC-UHFFFAOYSA-N 253.302 0.418 0 40 CCAB CCCn1nc(C(=O)N2CCO[C@@H](C)C2)ccc1=O 40477898 PZNYJQPJTOXHJK-JTQLQIEISA-N 265.313 0.514 0 40 CCAB O=C(NCCN1CCOCC1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 101480335 RGMFRPBHNMHHNZ-IGQOVBAYSA-N 279.384 0.759 0 40 CCAB COC(=O)Nc1cc(N2CC=CCC2)nc2nc(=O)on12 1097 LIQCCUFOYBAGQT-UHFFFAOYSA-N 291.267 0.627 0 40 CCAB in-man CCc1cc(C(=O)N2CCN(c3cnccn3)CC2)[nH]n1 29665871 STHLCMYAUIAFDT-UHFFFAOYSA-N 286.339 0.725 0 40 CCAB NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1 78416497 JMIKIMMJXBYFSY-UHFFFAOYSA-N 277.324 0.426 0 40 CCAB CC[C@@](C)(NC(=O)C[C@H](C)C(=O)OC)C(=O)OC 79110702 YZQVGZQFAWRVOI-QPUJVOFHSA-N 259.302 0.644 0 40 CCAB CC(C)(CO)NC(=O)[C@@H]1CCCN(c2ncccn2)C1 79485039 NPEVWXXIYFGFDX-LLVKDONJSA-N 278.356 0.580 0 40 CCAB O=C1NC(=O)[C@H](CCC(=O)N2CCc3ccccc32)N1 33026875 FVLCUXBLHOCCEZ-JTQLQIEISA-N 273.292 0.564 0 40 CCAB Cc1nc(CC(=O)NCCNC(=O)C2CC2)cs1 41597377 PSVXPYQVKBZXBA-UHFFFAOYSA-N 267.354 0.636 0 40 CCAB O[C@@H]1CO[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 4831505 KRNWQNYQBBRLMC-VEGXAWMVSA-N 252.266 0.221 0 40 CCAB in-vitro C[C@@H]1NC(=S)NC=C1[C@@H]1C[C@@H](C)NC(=S)N1 103353215 KGFDXEKNVFNYPZ-CHKWXVPMSA-N 256.400 0.361 0 40 CCAB Cc1cccc(NC(=O)NC[C@@H]2CN(C)CCO2)n1 97142808 SXNFSGODAOWRAP-LLVKDONJSA-N 264.329 0.842 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 42387380 VGOHRQOROFJQGT-UHFFFAOYSA-N 298.368 0.005 0 40 CCAB Cn1cnn(CN2CCN(c3ncccn3)CC2)c1=S 57401087 UYKKOFFAXPHKIO-UHFFFAOYSA-N 291.384 0.521 0 40 CCAB O=C1CC[C@@H](C(=O)N=c2[nH]c3ccccc3[nH]2)CN1 48272651 SRPHDXRFZFBGCQ-MRVPVSSYSA-N 258.281 0.450 0 40 CCAB COc1ccccc1[C@H](O)CNC(=O)NCc1cc[nH]n1 48277397 UFVBKKPCZYBLEZ-GFCCVEGCSA-N 290.323 0.951 0 40 CCAB CN(C(=O)NCCc1cccnc1)[C@@H]1CCS(=O)(=O)C1 44967842 SFTHKWVSIAAZDJ-GFCCVEGCSA-N 297.380 0.453 0 40 CCAB O=C(NCC[C@@H]1CNCc2ccnn21)c1cnccn1 306142234 WUESIMHIVZIJSP-SNVBAGLBSA-N 272.312 0.138 0 40 CCAB CCCCN(CCO)CC(=O)N1CCO[C@H](C)C1 48346954 GYGXMHHFXFOFCH-GFCCVEGCSA-N 258.362 0.328 0 40 CCAB COC(=O)C1=CC(c2cccc(OC)c2)=NS(=O)(=O)N1 12847760 XIYYNYXLVWRNFD-UHFFFAOYSA-N 296.304 0.389 0 40 CCAB NC[C@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 70389439 AKHMRRZHDUYLRO-JQWIXIFHSA-N 262.309 0.349 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N2CCCCC2)C[C@@H](C)O1 65539489 UPECJBCRPVFFOX-GHMZBOCLSA-N 262.375 0.826 0 40 CCAB Cn1ccnc1SC[C@@H](O)CN1CCOCC1 66237333 LCNOPWKSPDUYSN-JTQLQIEISA-N 257.359 0.205 0 40 CCAB COc1cccc(CN(C)[C@H](C)C(=O)NC(N)=O)c1 7679077 KMODTFAUEPJZOS-SECBINFHSA-N 265.313 0.710 0 40 CCAB CCC(=O)N1CCC[C@@H](C(=O)NC[C@@](C)(O)COC)C1 72304510 SAPDHBTUUYQCMU-BXUZGUMPSA-N 286.372 0.149 0 40 CCAB c1ncn(C[C@H]2CN(Cc3noc(C4CC4)n3)CCO2)n1 71876609 NQGUSIGFIYHROJ-LLVKDONJSA-N 290.327 0.440 0 40 CCAB O=C1OCC[C@H]1NC[C@H]1CCCN1c1cccnn1 71859878 ITVXMQHTEMZERK-GHMZBOCLSA-N 262.313 0.351 0 40 CCAB CC[C@@H](C)[C@@H](NS(=O)(=O)c1cccnc1)C(N)=O 72002420 GUEFQJYKZGJCRI-PSASIEDQSA-N 271.342 0.260 0 40 CCAB COCCOCCS(=O)(=O)NCCc1ccccn1 83911752 VLBZTAAMBZQKIQ-UHFFFAOYSA-N 288.369 0.207 0 40 CCAB COCCO[C@H](C)C(=O)N1CCC[C@H](n2cncn2)C1 72284780 FJCVLSZVMPTNPG-NEPJUHHUSA-N 282.344 0.493 0 40 CCAB O=C(Cn1nnc(-c2cccs2)n1)NC[C@H]1CCOC1 89800105 NHOCEKREBQTCEZ-SECBINFHSA-N 293.352 0.554 0 40 CCAB O=C(CCc1nccs1)N1CCN(CCO)CC1 75572762 QCKHKMLDQMBQEW-UHFFFAOYSA-N 269.370 0.212 0 40 CCAB C/C=C(\C)C(=O)O[C@@H](/C=C/[C@H](O)[C@@H](C)O)[C@@H]1C=CC(=O)O1 35459206 ZABCZCJKVSSDHF-BNSHKVPBSA-N 296.319 0.644 0 40 CCAB biogenic,in-vitro NC(=O)[C@@H]1CCCN1C(=O)c1cccc2c1OCO2 79046969 XHWICDYQPOYQKP-VIFPVBQESA-N 262.265 0.505 0 40 CCAB CCOc1ccc([C@H]2NC(=S)N=C(N)N2)cc1 34926951 ZVTUFKMQGYHCHC-SECBINFHSA-N 250.327 0.876 0 40 CCAB CN(C(=O)CN)C1CCN(C(=O)OC(C)(C)C)CC1 79390816 IWWSAXAKGMFNSB-UHFFFAOYSA-N 271.361 0.803 0 40 CCAB CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 217359473 DCAKIWRRWIMBKS-GHMZBOCLSA-N 290.385 0.384 0 40 CCAB Cn1cccc1C(O)(c1ccnn1C)c1ccnn1C 72233554 VDABXMLVRCDDHM-UHFFFAOYSA-N 271.324 0.776 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N2CCCC[C@@H]2CN)C[C@@H](C)O1 44556850 JVMNRJRIUKCJLM-IJLUTSLNSA-N 291.417 0.154 0 40 CCAB NC(=O)C1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1 40490002 HMSHPGLMRAUTIS-UHFFFAOYSA-N 299.334 0.605 0 40 CCAB Cc1cc(C)n(CCNC(=O)c2cc(O)ncn2)n1 225524811 QITNBUQOYBZENQ-UHFFFAOYSA-N 261.285 0.426 0 40 CCAB CCOC(=O)C1(C(=O)OCC)CCC(=O)CS1 196339446 PEOKUZLYAGKQCL-UHFFFAOYSA-N 260.311 0.948 0 40 CCAB COc1cc(NC(=S)NC[C@H]2CCCO2)ncn1 225182714 CMMRLJSMDLOCCE-MRVPVSSYSA-N 268.342 0.951 0 40 CCAB COc1ccc(N)cc1S(=O)(=O)N[C@H]1CCOC1 98209906 CRQORYHQZRKKBF-VIFPVBQESA-N 272.326 0.345 0 40 CCAB Cc1cccc([C@@H](C)S(=O)(=O)C[C@H](O)CO)c1 96452969 XRGOETPWDPQQOL-ZYHUDNBSSA-N 258.339 0.824 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2 96201494 DYCBVZWUVUWXFV-SNVBAGLBSA-N 277.324 0.524 0 40 CCAB COC(=O)[C@H](O)C1CCN(CCn2cccn2)CC1 95432417 HCIXEVFCDRBWPV-GFCCVEGCSA-N 267.329 0.129 0 40 CCAB Cn1cc(N2C[C@@H](C(=O)Nc3ccncc3)CC2=O)cn1 96192288 GOYNASXHXPPSHP-JTQLQIEISA-N 285.307 0.807 0 40 CCAB CC[C@@H]1CN(CC(=O)OC)CCN1CC(F)F 97230416 VUFMTYKAQYFZJT-SECBINFHSA-N 250.289 0.821 0 40 CCAB CCS(=O)(=O)N1CCO[C@H](c2nc(C)cc(C)n2)C1 257343834 ZUPSVNKOWDYRHI-NSHDSACASA-N 285.369 0.816 0 40 CCAB COc1cccc(C(=O)NCc2nnc3c(O)nccn23)c1 253394100 AEVKLRFPOMLHTC-UHFFFAOYSA-N 299.290 0.769 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2noc3c2CCCC3)C[C@H]1O 257235749 GZFNBOPYEWGVQV-GHMZBOCLSA-N 279.340 0.300 0 40 CCAB Oc1cc(CC[C@@H]2CN(Cc3cc[nH]n3)CCO2)ncn1 257313260 UROOBSKEQKVLBK-CYBMUJFWSA-N 289.339 0.739 0 40 CCAB CO[C@@H]1CO[C@]2(CCCN(C(=O)Cc3nc(C)no3)C2)C1 585102605 BYMUTGJHSGCNPX-SMDDNHRTSA-N 295.339 0.717 0 40 CCAB CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCS(=O)(=O)C1 69550046 XSYVIWHKDHTLAH-SNVBAGLBSA-N 279.314 0.153 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(CCNC2)[C@H](O)C1 96957356 VHBCBFLNDUZDBN-MFKMUULPSA-N 256.346 0.968 0 40 CCAB Cn1nnc2c(SCC(=O)NC(C)(C)C)ncnc21 13531908 SVUBOMLORSLQBP-UHFFFAOYSA-N 280.357 0.765 0 40 CCAB C[C@@H]1CC(=O)N=C(SCC(=O)N2CCCC2)N1 5515762 APNXEJDAXREHBO-MRVPVSSYSA-N 255.343 0.606 0 40 CCAB CC1(C)O[C@@H]2O[C@H](CN)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 13410136 AVTBCTQHGBMWTA-MBGOZMDMSA-N 259.302 0.342 0 40 CCAB O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1nncs1 16991523 ZHVIVBKDPMXKCM-JRTVQGFMSA-N 269.282 0.355 0 40 CCAB C[C@H]1CCc2n[nH]c(C(=O)NCC[S@](C)=O)c2C1 19497098 LZBMTGBBGKJVCW-DCXZOGHSSA-N 269.370 0.643 0 40 CCAB COc1ccc(NC(=O)NCC(=O)N(C)C)cc1 23234149 XHPIKAXOKHBDTC-UHFFFAOYSA-N 251.286 0.905 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@](O)(CN(C)C)C2)cc1 257275059 NNTJAOHFCGUAEE-AWEZNQCLSA-N 298.408 0.682 0 40 CCAB O=C(NCCOC[C@@H]1CCCO1)[C@H]1CCCNC1 155970185 SCYGLBDBWCWMQL-RYUDHWBXSA-N 256.346 0.298 0 40 CCAB CN1CCCC[C@@]2(CN(C(=O)c3cnoc3)CCO2)C1=O 2037984245 VKDRQFKEXKSHFX-CQSZACIVSA-N 293.323 0.528 0 40 CCAB O=C1CC[C@@H](NC(=O)c2ccc(F)c(F)c2)C(=O)N1 82261150 PVTJYRIFFFHYEQ-SECBINFHSA-N 268.219 0.500 0 40 CCAB O=Cc1c(-[n+]2ccccc2)[nH]c(=O)n(-c2ccccc2)c1=O 16956330 DCAOQIXNKLTFDK-UHFFFAOYSA-O 294.290 0.615 0 40 CCAB COC(=O)CNC(=O)c1cc(Cl)c2c(c1)OCO2 35160175 YZPIKZSXNRAWJK-UHFFFAOYSA-N 271.656 0.972 0 40 CCAB Cc1ccc(CNC(=O)C2=NN(C)C(=O)CC2)cn1 40541911 TVXJOHVUXIWGOH-UHFFFAOYSA-N 260.297 0.614 0 40 CCAB Cc1[nH]c2nc(N)nn2c(=O)c1Cc1ccccc1 101262966 MKNVASRDFGQQFN-UHFFFAOYSA-N 255.281 0.899 0 40 CCAB C[C@@H]1C(=O)N(CC(N)=O)C(=O)N1c1ccc(F)cc1 21266979 KXBPZGMKWJSYHQ-SSDOTTSWSA-N 265.244 0.468 0 40 CCAB S=C(NCc1ccccc1)NN1CCOCC1 846791 VUEDMBIRWSCWQO-UHFFFAOYSA-N 251.355 0.898 0 40 CCAB CCOC(=O)c1nc2c(C)nc(N(C)C)nc2n(C)c1=O 1556784 DKBVGXUEANIIGJ-UHFFFAOYSA-N 291.311 0.275 0 40 CCAB COC[C@@H](O)CN(C)C(=O)Cn1ncc2ccccc21 78996051 VRBMHVWVGRNZDN-LBPRGKRZSA-N 277.324 0.502 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1 2537761 DQMYSNIYBRSFDO-SECBINFHSA-N 287.341 0.214 0 40 CCAB COC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C 2559964 ANHLFUWXEKATOI-JTQLQIEISA-N 288.344 0.825 0 40 CCAB CC[C@@H](CO)NC[C@H](O)COc1ccc(C(C)=O)cc1 2684797 BJZSKZVIWNGLGH-KBPBESRZSA-N 281.352 0.989 0 40 CCAB Cn1ccc(P(=O)(N2CCOCC2)N2CCOCC2)c1 3193721 YDZVDDGPCUTSCE-UHFFFAOYSA-N 299.311 0.508 0 40 CCAB CCN1C(=O)C[C@@H](Nc2ccc3c(c2)NC(=O)CO3)C1=O 103022377 MRBWLUJZOHFMBI-SNVBAGLBSA-N 289.291 0.577 0 40 CCAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)O 33448331 ONFCTDBBTWABLC-IUCAKERBSA-N 294.282 0.768 0 40 CCAB CCOC(=O)N1CCN(C(=O)C(=O)N(CC)CC)CC1 6948135 IVGJPVFOWBJRCZ-UHFFFAOYSA-N 285.344 0.156 0 40 CCAB O=C1c2ccccc2C(=O)N1C[C@@H](O)Cn1ccnc1 34285409 ABUWJLFYAOBREB-JTQLQIEISA-N 271.276 0.540 0 40 CCAB C[C@H](O)CNC(=O)N[C@@H]1CCCN(c2ncccn2)C1 43002271 HVQOXQKGSKWNIL-WDEREUQCSA-N 279.344 0.125 0 40 CCAB CCOC(=O)C1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 100910879 LAXAYRLYGGRLHS-NXEZZACHSA-N 259.261 0.985 0 40 CCAB NC(=O)c1ccc(C(=O)N(CC(=O)O)C2CC2)cc1 37588778 XNNWHKSJLNJHNV-UHFFFAOYSA-N 262.265 0.475 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(c3ncc(C)cn3)C[C@H]1O2 107825175 BSLGWIXOSNDEFH-HBNTYKKESA-N 262.313 0.125 0 40 CCAB C[C@@H](NC(=O)CCNS(C)(=O)=O)c1ccncc1 47615054 UUURFKLXUCYOMR-SECBINFHSA-N 271.342 0.198 0 40 CCAB CNC(=O)[C@H]1CCN1S(=O)(=O)c1ccccc1 97134268 CTYBEFUDQRNJIZ-SNVBAGLBSA-N 254.311 0.196 0 40 CCAB S=C(C(=S)N1CCOCC1)N1CCOCC1 1594115 BKRHRKDKEDOAFE-UHFFFAOYSA-N 260.384 0.306 0 40 CCAB NC(=O)c1nnn(-c2ccc(Br)cc2)c1O 101389815 TYGGHMNMRVBWIL-UHFFFAOYSA-N 283.085 0.834 0 40 CCAB Cc1cnc(N2C[C@H]3[C@H](NC(=O)N(C)C)[C@H]3C2)nc1 107253837 KOZKLOPCGIRGTF-URLYPYJESA-N 261.329 0.491 0 40 CCAB O=C(NCCO)C(=O)Nc1ccc2ccccc2c1 10372651 IAHNMHNVJNKVRC-UHFFFAOYSA-N 258.277 0.887 0 40 CCAB Cn1cc(CNC2CCN(c3ncccn3)CC2)cn1 36932404 TXHSNDCTFVLFHY-UHFFFAOYSA-N 272.356 0.969 0 40 CCAB CC(=O)NCCNC(=O)[C@@H](C)NC(=O)CC1CCCCC1 69623450 JVSQDYPFPONZDF-LLVKDONJSA-N 297.399 0.714 0 40 CCAB COc1ccccc1NS(=O)(=O)c1cnc(O)[nH]c1=O 4270286 DWTSQRRBEVTORO-UHFFFAOYSA-N 297.292 0.285 0 40 CCAB Cc1cc(CN2CCN(Cc3nnc(C)o3)CC2)no1 65540690 RDLQWEVADRXGHO-UHFFFAOYSA-N 277.328 0.992 0 40 CCAB CCc1ccc(CNC(=O)C(=O)NC[C@H](C)O)cc1 408708199 VUZOXMRLPLJJDM-JTQLQIEISA-N 264.325 0.362 0 40 CCAB NC(=O)c1nnn(-c2cnc3ccccc3c2)c1N 15109953 WAHVHJOASQVABU-UHFFFAOYSA-N 254.253 0.497 0 40 CCAB COC[C@]1(C)NC(=O)N(C[C@H](O)c2cccc(F)c2)C1=O 71184996 CYARMNGWRWPPDH-FZMZJTMJSA-N 296.298 0.816 0 40 CCAB COC(=O)C(C)(C)S(=O)(=O)Cc1ccc(C(N)=O)cc1 96006834 FHCGUIHLQBNUIH-UHFFFAOYSA-N 299.348 0.652 0 40 CCAB CC(C)(C)OC(=O)N1CCOC[C@]2(C[C@@H](CN)CO2)C1 91303308 VAUTUPYFRABMRW-FZMZJTMJSA-N 286.372 0.988 0 40 CCAB in-vitro COC(=O)CNC(=O)[C@H](C)NC(=O)CC1CCCCC1 69352008 KZDIMQUWMUFDIP-JTQLQIEISA-N 284.356 0.751 0 40 CCAB COC(=O)C[C@@H](C)C(=O)NCC1(C(N)=O)CCCC1 84636913 ZSNGIGXPXWAQCV-SECBINFHSA-N 270.329 0.348 0 40 CCAB CNC(=O)[C@@H]1CN(CCc2cccs2)CCO1 97082047 DCGGXMDWKXCNLC-NSHDSACASA-N 254.355 0.737 0 40 CCAB CC[C@@H](C)[C@H](NC(=O)c1ccc(=O)n(C)c1)C(=O)OC 84721492 SCZUJHCPEPQVOB-SKDRFNHKSA-N 280.324 0.703 0 40 CCAB Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](N)C1)OCO2 84720837 MFQUTRLUTVAUFY-SNVBAGLBSA-N 298.364 0.836 0 40 CCAB COCCN1CCC(CNC(=O)c2ccc(O)nc2)CC1 89414419 QGZLFHPAIZYOQQ-UHFFFAOYSA-N 293.367 0.875 0 40 CCAB C[C@H](OCCCNC(=O)[C@H]1CNC(=O)N1)c1ccccc1 89905752 UQQHDJMRHMIYTO-WCQYABFASA-N 291.351 0.952 0 40 CCAB C[C@H]1C[C@H]1C(=O)NC1CCC(NS(C)(=O)=O)CC1 89920471 DAKHCJNMLREFLB-IDWGSYCQSA-N 274.386 0.619 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)c1cc2c([nH]c1=O)CCC2 89904432 RFEKHVZPRZEYQN-JTQLQIEISA-N 286.335 0.879 0 40 CCAB O=C(COC[C@H]1CCCO1)N1CCC[C@H](n2cncn2)C1 75604452 KGOIFHUSVHFBBR-QWHCGFSZSA-N 294.355 0.637 0 40 CCAB COCCCNS(=O)(=O)c1sc(N)nc1C 68984791 MIOJOEKHUJHETI-UHFFFAOYSA-N 265.360 0.349 0 40 CCAB COC(=O)C1CCN(C(=O)CNC(=O)c2ccco2)CC1 35154105 OPYAGQSBAXVAOR-UHFFFAOYSA-N 294.307 0.421 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCCc1cccs1 36708424 SOCBSTBKYFCRDN-UHFFFAOYSA-N 293.348 0.335 0 40 CCAB Cn1cc(C(=O)NCc2ccco2)c2n[nH]c(=O)c-2c1 36705865 SDDHETNOPZVXFO-UHFFFAOYSA-N 272.264 0.736 0 40 CCAB CC(=O)N1CCN([C@@H](C)C(=O)NCc2ccccc2)CC1 37185770 WCKZCDXBUMULLU-ZDUSSCGKSA-N 289.379 0.855 0 40 CCAB COCC(=O)N1CCOC[C@@H](Cc2ccncn2)C1 72381061 YMRCOUQMRSPVJU-NSHDSACASA-N 265.313 0.141 0 40 CCAB O=C(Nc1ccon1)c1ccc(-n2cccn2)nn1 70641212 OYXVIEWXADWEIK-UHFFFAOYSA-N 256.225 0.903 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(CO)CO 218398082 IXDBZKXKJCINBU-QWRGUYRKSA-N 274.313 0.307 0 40 CCAB c1cnn(Cc2nn3c(-c4cnccn4)nnc3s2)c1 49549793 GTTPIZGEDCIYIY-UHFFFAOYSA-N 284.308 0.888 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1scnc1C1CC1 195553998 ADKAAXLNCUDIDD-IUCAKERBSA-N 267.354 0.737 0 40 CCAB Cc1nnc([C@@]23CCO[C@@H]2CCN(S(C)(=O)=O)C3)o1 96064874 OJHNQHZMUKBQLZ-MWLCHTKSSA-N 287.341 0.070 0 40 CCAB CCc1cc(=O)n(C)c(N2CC[C@H](C(=O)O)C2)n1 96516764 BEKVHKFROQWEKO-QMMMGPOBSA-N 251.286 0.254 0 40 CCAB C[C@@H](CS(C)(=O)=O)NC(=O)N[C@H]1C=CCCC1 96462939 PEDXPXKAPSLABE-UWVGGRQHSA-N 260.359 0.827 0 40 CCAB Cc1nc(Cn2nc(CO)c(=O)cc2C)cs1 331063747 PABQLNCSCIRNCY-UHFFFAOYSA-N 251.311 0.857 0 40 CCAB C[C@H](CS)C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)O 256066813 XHQGSVUFOOTQPA-UTLUCORTSA-N 272.370 0.312 0 40 CCAB CS(=O)(=O)NCc1cnc([C@H]2CCCCO2)nc1 257224858 FDSKAEZPVWVQHV-SNVBAGLBSA-N 271.342 0.767 0 40 CCAB COCC(=O)N1CCO[C@H](c2nc(C)cc(O)n2)C1 257341421 ZKFDTIPFPVXDLT-VIFPVBQESA-N 267.285 0.037 0 40 CCAB CCc1nnsc1C(=O)N[C@@H]1CCC[C@@H](OC)[C@@H]1O 257217505 CZGCKSXQECZNMC-OPRDCNLKSA-N 285.369 0.759 0 40 CCAB CNc1nccnc1[C@H]1CN(C(=O)c2c[nH]cn2)CCO1 257320744 VYKBENLHWQWQKX-SNVBAGLBSA-N 288.311 0.455 0 40 CCAB Cn1cccc1C(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 257246588 IUTYLSZJUZXKHZ-CHWSQXEVSA-N 263.341 0.306 0 40 CCAB CCOC(=O)C1(CN)CN(C(=O)OC(C)(C)C)C1 260794334 ZYUVOTAQQUOEDT-UHFFFAOYSA-N 258.318 0.745 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)C[C@H]1O 585182254 XOKXHEKDJCPVMH-HUUCEWRRSA-N 287.363 0.925 0 40 CCAB O=C1CN(C[C@H](O)COCc2ccccc2F)CCN1 40459109 HXQGSFSYYWPWFZ-LBPRGKRZSA-N 282.315 0.135 0 40 CCAB Cc1cc(C(=O)N2CCC(S(C)(=O)=O)CC2)no1 96366041 ZKIDFCOXLWNQPN-UHFFFAOYSA-N 272.326 0.632 0 40 CCAB C[C@@H](CNC(=O)OC(C)(C)C)CNC1CS(=O)(=O)C1 380094079 HKBHKADHHWJSKW-SECBINFHSA-N 292.401 0.534 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1OC 11889074 MCLCOFGCGMUVOK-SSDOTTSWSA-N 289.309 0.455 0 40 CCAB O=C(O)[C@@H]1CSCN1C(=O)[C@@H]1CCC(=S)N1 5566630 OIMCSGSSFQEAGC-WDSKDSINSA-N 260.340 0.052 0 40 CCAB CC1(C)OC[C@H]2O[C@@]3(CO)OC(C)(C)O[C@@H]3[C@@H]2O1 4429961 GQXSDDHYUVYJCQ-HNBLOZHYSA-N 260.286 0.377 0 40 CCAB in-vitro COc1cc(OC)nc(N2CC(n3nccn3)C2)n1 1888844313 ANCAJYAFTYXYFX-UHFFFAOYSA-N 262.273 0.147 0 40 CCAB O=C(NCc1cccnc1-n1cccn1)c1ccc[nH]c1=O 24795371 GQFPWHOJNOEXCY-UHFFFAOYSA-N 295.302 0.886 0 40 CCAB COc1ncccc1C(=O)N[C@@H]1CCS(=O)(=O)C1 40496192 AVSRPBQZPXMVPU-MRVPVSSYSA-N 270.310 0.007 0 40 CCAB NC(=O)c1ccccc1NC(=O)c1cc(O)ncn1 244970184 HNGGSXJFWRTLSL-UHFFFAOYSA-N 258.237 0.533 0 40 CCAB O=C1CC[C@]2(CCCN(C(=O)CC3(O)CCC3)CC2)N1 2056213096 ZCVGRZSECKLTBF-AWEZNQCLSA-N 280.368 0.953 0 40 CCAB O=C(O)[C@H]1[C@@H]2C(=O)N(Cc3cccnc3)C[C@]23C=C[C@H]1O3 3882727 SADYJQNJLLWXCC-RTWAVKEYSA-N 286.287 0.448 0 40 CCAB O=C1C[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1cccnc1 4036219 WKNCYRYHFFTYMO-GHMZBOCLSA-N 266.322 0.227 0 40 CCAB Cn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(C)c1=O 1652984 YWCYMEPBJYACMO-UHFFFAOYSA-N 284.319 0.562 0 40 CCAB O=Cc1ccccc1OCCCN1CCN(CCO)CC1 19798067 NMAXZNKDOAOGEH-UHFFFAOYSA-N 292.379 0.878 0 40 CCAB CNC[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 40596715 ZBWGIDOJQMWVKP-NSHDSACASA-N 269.370 0.702 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc2cc[nH]c2c1 32091573 GKYNDIBVJUPJDX-MRVPVSSYSA-N 261.281 0.603 0 40 CCAB CCOc1ccc(OC[C@H](O)CN2CCNC(=O)C2)cc1 32774684 NGLMFADHHTZXJZ-GFCCVEGCSA-N 294.351 0.257 0 40 CCAB NC[C@@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCO1 41161907 MZIRRFUMJCQBOC-LLVKDONJSA-N 278.308 0.258 0 40 CCAB COC(=O)CCC(=O)NCC(=O)OCc1ccccc1 1727798 XOYKSYAIBBLVJI-UHFFFAOYSA-N 279.292 0.799 0 40 CCAB CSC[C@@H](CCO)Nc1ccc2nnc(C)n2n1 77236750 NGFOVDIAVSDRDN-SECBINFHSA-N 267.358 0.959 0 40 CCAB N[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 102997704 ULOACUZXAWMIQS-FXKBPBMMSA-N 270.126 0.326 0 40 CCAB O=C(CCn1nc2ccccn2c1=O)Nc1ccc[nH]c1=O 71897954 DTOZZEDAYKSUSO-UHFFFAOYSA-N 299.290 0.213 0 40 CCAB Cc1nn(C)c(Cl)c1/C=C/C(=O)N[C@H](C)C(=O)O 37434911 ZVPDIAPXXMBNKZ-SMMXGFFBSA-N 271.704 0.984 0 40 CCAB Cn1cc(NC(=O)Cn2cnc3ccccc3c2=O)cn1 47536946 XTYWCMGEKYYQNY-UHFFFAOYSA-N 283.291 0.769 0 40 CCAB CCc1nnc2n1C[C@H](NC(=O)c1cnccn1)CC2 97198413 PLVYHPQYSBHXRL-SECBINFHSA-N 272.312 0.375 0 40 CCAB CCCNC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1 57355309 JJEFPDUAIABSLX-UHFFFAOYSA-N 294.355 0.561 0 40 CCAB O=C(NC[C@@H]1CCCO1)Nc1ccc(-n2cncn2)nc1 48133900 DTAZNIMXKUSTIQ-NSHDSACASA-N 288.311 0.963 0 40 CCAB C[C@H](C(=O)NCc1ccc2c(c1)OCCO2)S(C)(=O)=O 44948815 RCMLNIZEXJPZJB-SECBINFHSA-N 299.348 0.507 0 40 CCAB Cn1cncc1CN1CCC[C@]2(CCNC2=O)CC1 108535196 ZVEDMKDMBNJKRA-AWEZNQCLSA-N 262.357 0.912 0 40 CCAB Cc1nn(C)c(C)c1/C=C/C(=O)N[C@@H]1CCS(=O)(=O)C1 48420994 OWUHSUUGKQXLRF-SGUJLRQBSA-N 297.380 0.353 0 40 CCAB CS(=O)(=O)CCN1C(=O)CN(c2ccccc2)C1=O 48601649 ALUDOJJNHDGAFQ-UHFFFAOYSA-N 282.321 0.500 0 40 CCAB CCCc1nc(Cn2nc3ccccn3c2=O)no1 63537056 PJQPZZFRLDFMOT-UHFFFAOYSA-N 259.269 0.880 0 40 CCAB COCCN1CCN(C(=O)c2n[nH]c3ccccc23)CC1 65552877 XPACLMCKJIWCLH-UHFFFAOYSA-N 288.351 0.967 0 40 CCAB CC[C@H]1CN(C(=O)NCCNc2ncccn2)CCO1 65609034 UDNFQGDKHLYXMA-NSHDSACASA-N 279.344 0.709 0 40 CCAB C[C@@H](NC(=O)CNC(N)=O)c1ccc2c(c1)OCCO2 7988561 DRWHOEVDOSKEBH-MRVPVSSYSA-N 279.296 0.303 0 40 CCAB Cc1nc(S(=O)(=O)N[C@H]2CCCN[C@@H]2C)cn1C 91496861 IJKAQMYCTVIHIH-SCZZXKLOSA-N 272.374 0.147 0 40 CCAB CN1CCC[C@H]1[C@@H]1CCCN1C(=O)CN1CSCC1=O 69536410 MCYADWASOYUBAP-RYUDHWBXSA-N 297.424 0.605 0 40 CCAB CCNC(=O)CN(CC)S(=O)(=O)c1ccc(F)cc1 8510633 PJGAPTMFQZABAU-UHFFFAOYSA-N 288.344 0.972 0 40 CCAB O=C(CSc1ccncn1)NC[C@H]1CCCO1 96347490 UAYPULSZKKQPOP-SECBINFHSA-N 253.327 0.864 0 40 CCAB CS(=O)(=O)[C@H]1CCC[C@@H](NCCn2ccnc2)C1 94635459 QGCGIEHBAACCMW-NEPJUHHUSA-N 271.386 0.829 0 40 CCAB NC(=S)c1nc(-c2cccnc2)[nH]c1C(N)=S 72284528 MSRZAVQGAJGQJT-UHFFFAOYSA-N 263.351 0.740 0 40 CCAB NC(=O)c1ccc(CN2CCC[C@@H]2CS(N)(=O)=O)cc1 95397120 IAXQELUOKPBORH-GFCCVEGCSA-N 297.380 0.038 0 40 CCAB CC[C@H](C)[C@H](NC(=O)c1ccc(=O)n(C)c1)C(=O)OC 84721494 SCZUJHCPEPQVOB-CABZTGNLSA-N 280.324 0.703 0 40 CCAB NC[C@@H](NS(=O)(=O)c1cccc(F)c1F)C1CC1 95432120 SVSYHZXPWPPUGB-SECBINFHSA-N 276.308 0.980 0 40 CCAB Cc1nn(C)c2c(N[C@@H]3CCS(=O)(=O)C3)ncnc12 32649476 UVIKAIZDBQAIMP-MRVPVSSYSA-N 281.341 0.271 0 40 CCAB O=C(COc1ccc2c(c1)C(=O)CC2)Nc1ncn[nH]1 36708229 JRHPCMKGUCERSG-UHFFFAOYSA-N 272.264 0.951 0 40 CCAB CC(=O)N(C[C@@H]1CCN(C(=O)[C@@H](N)C(C)C)C1)C1CC1 79418091 JAFCROZBVJYPTL-OCCSQVGLSA-N 281.400 0.829 0 40 CCAB Cc1csc(=O)n1CCN1CCC(CO)CC1 44937889 HNOKPFKSQACROA-UHFFFAOYSA-N 256.371 0.923 0 40 CCAB CCO[C@H]1C[C@@](CO)(NC(=O)CN(C)C)C1(C)C 188896718 PETQQZRNCUOQPW-GWCFXTLKSA-N 258.362 0.230 0 40 CCAB C=CNC(=O)c1nnc2ccc(N3CCOCC3)cc2n1 46088373 STGITXIRQVCMGG-UHFFFAOYSA-N 285.307 0.735 0 40 CCAB COc1ccc2c(c1)OC[C@H](NC(=O)CN(C)C)C2 225498082 KCAJGLLICKOHLG-LLVKDONJSA-N 264.325 0.677 0 40 CCAB CCn1cc(CNC[C@@]2(O)CCCN(C)C2)cn1 41124062 CKPSDUUPUALCMR-ZDUSSCGKSA-N 252.362 0.449 0 40 CCAB Cn1cc(C(=O)N2CCN(c3ccccc3)CC2)nn1 41501992 AHYIZHYWJHOVBT-UHFFFAOYSA-N 271.324 0.778 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@H](CN)c2ccccc2)C1 61612105 XRSWFKHEIGWZFO-HUUCEWRRSA-N 289.379 0.856 0 40 CCAB CN1CCN(c2ccc(-n3cnnc3)cc2C(N)=O)CC1 226279824 JPXZYVOZEHMCRG-UHFFFAOYSA-N 286.339 0.118 0 40 CCAB CS(=O)(=O)N1Cc2nc(C(=O)N3CCCC3)oc2C1 96088079 NJILLLXSSFLESZ-UHFFFAOYSA-N 285.325 0.186 0 40 CCAB O=C(CO)N1C[C@@H]2C[C@H](C1)CN(C(=O)c1ccco1)C2 96252314 ZVEGNWVNWBYYGM-PHIMTYICSA-N 278.308 0.192 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](O)c1cccc(N)c1 96521972 HMOABWBHLQZQTI-MNOVXSKESA-N 259.327 0.098 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CN)CO)cc1 242498648 HLHKOTFPHDAFGE-FRRDWIJNSA-N 269.366 0.443 0 40 CCAB COC[C@]1(CN)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O 242464120 DWMANUWJDSFGGD-JHJVBQTASA-N 269.366 0.789 0 40 CCAB Cn1ccc(CN2CCO[C@@H](c3cnccn3)C2)n1 257282014 ORXRFCAHMHIKLR-CYBMUJFWSA-N 259.313 0.784 0 40 CCAB COc1cccc(O[C@H]2CCN(C(=O)CN)CC[C@@H]2O)c1 257245785 IRBMARROBGEPJM-KBPBESRZSA-N 294.351 0.385 0 40 CCAB O=C(c1ccnnc1)N1CCOC[C@H]1c1ccn[nH]1 257309950 UDAKOCLKKABFRU-NSHDSACASA-N 259.269 0.413 0 40 CCAB CCOc1cc(N2C[C@@H]3OCCN(C)[C@H]3C2)ncn1 253369921 JVWORGLHWKDCDP-QWRGUYRKSA-N 264.329 0.395 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1Cc1cn(C)cn1 585275275 BRVMZMQHZKGQSE-CYBMUJFWSA-N 266.345 0.277 0 40 CCAB Cc1ncc([C@H](N)[C@@H](C(=O)O)C(=O)OC(C)(C)C)[nH]1 675082509 ZTYWXOWALXIOBA-IUCAKERBSA-N 269.301 0.760 0 40 CCAB CCCc1nccn1CCN1CCCS1(=O)=O 96485196 MJBPQWYJGQEBHI-UHFFFAOYSA-N 257.359 0.871 0 40 CCAB COCC(=O)N1CC[C@H](Oc2ncc(Cl)cn2)C1 575413872 IWGWEEPEYKMYPP-VIFPVBQESA-N 271.704 0.756 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)NC2(C(=O)O)CCCCC2)n1 12397558 PRNIURRIZINTDO-UHFFFAOYSA-N 295.295 0.636 0 40 CCAB CCN(C[C@@H](O)CN)S(=O)(=O)c1ccc(F)c(C)c1 19685638 UAGGADSEIYFPSD-JTQLQIEISA-N 290.360 0.464 0 40 CCAB NC(=O)NCc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1 37588960 QGKZQCIGHWNTGR-UHFFFAOYSA-N 291.307 0.544 0 40 CCAB C[C@@]1(c2ccccc2)CC(=O)N(CN2CCOCC2)C1=O 31297920 WCHQWOQHNBKKDS-INIZCTEOSA-N 288.347 0.993 0 40 CCAB in-man COCCN1CC[C@@H](NC(=O)c2ccnc(O)c2)C1 268378296 ISYYYDXRNZFRBW-LLVKDONJSA-N 265.313 0.238 0 40 CCAB CCCn1nc(C(=O)N2CCO[C@H](C)C2)ccc1=O 40477897 PZNYJQPJTOXHJK-SNVBAGLBSA-N 265.313 0.514 0 40 CCAB CC(C)CCn1c(=O)c2c(ncn2C)n(C)c1=O 1666589 VLJKEQVJDMCCRE-UHFFFAOYSA-N 250.302 0.480 0 40 CCAB NC(=O)C[C@@H](NC(=O)NCc1ccco1)C1CCOCC1 79107709 XAFJGVBEUIBBMB-GFCCVEGCSA-N 295.339 0.749 0 40 CCAB CCS(=O)(=O)NCCNC(=O)NC1CCCCC1 60894596 JGWUIIMXPGIEER-UHFFFAOYSA-N 277.390 0.558 0 40 CCAB O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)NC1CCCC1 4249648 NECFCNSZKHTWPQ-UHFFFAOYSA-N 293.352 0.797 0 40 CCAB CCc1ccc(S(=O)(=O)Nc2[nH]ncc2C(N)=O)cc1 6415799 VOIDGVXYDIKMIX-UHFFFAOYSA-N 294.336 0.872 0 40 CCAB Cc1nnc(COC(=O)c2ccc(-n3cnnn3)cc2)o1 7249705 FLYMEMOBZIVALJ-UHFFFAOYSA-N 286.251 0.711 0 40 CCAB CCCNC(=O)COC(=O)c1ccc(OCC(N)=O)cc1 7581156 MXYFUEKJSNTZCI-UHFFFAOYSA-N 294.307 0.234 0 40 CCAB CN1CCN(C(=O)CNC(=O)c2cccs2)CC1 23409037 GNBUXADBLMBDAQ-UHFFFAOYSA-N 267.354 0.252 0 40 CCAB CNC(=O)COC(=O)c1ccc(OC)cc1OC 3292208 LGHQVNBRMYNHJS-UHFFFAOYSA-N 253.254 0.607 0 40 CCAB O=C(CCN1C(=O)CCC1=O)NCc1cccnc1 28200612 UEGIEBAEWBKKMD-UHFFFAOYSA-N 261.281 0.237 0 40 CCAB COCCCNC(=O)C(=O)Nc1cccnc1OC 44918781 SMILRCGROMDLNL-UHFFFAOYSA-N 267.285 0.181 0 40 CCAB COc1c(CN[C@H](C(=O)N(C)C)C(C)C)c(C)nn1C 58406107 RSOBEFHUJUYHGW-LBPRGKRZSA-N 282.388 0.940 0 40 CCAB C[C@@H](C(N)=O)N1CCC(CCN2CCOCC2)CC1 58401926 JIAHPSJYQUQKNE-LBPRGKRZSA-N 269.389 0.295 0 40 CCAB CCCNC(=O)CN1CCC[C@@H](C(=O)N(C)C)C1 58401369 ZSYOAPXTSJJRBM-LLVKDONJSA-N 255.362 0.313 0 40 CCAB Cc1n[nH]c(SCC(=O)NC(=O)NC2CCCC2)n1 11659155 LHWHEDRFFUXPMH-UHFFFAOYSA-N 283.357 0.974 0 40 CCAB Cn1cc(/C=C/C(=O)N2CCCCCC2)c(=O)n(C)c1=O 11762839 KMEGUAKVISDUIL-BQYQJAHWSA-N 291.351 0.500 0 40 CCAB C[C@@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)NC(N)=O 6176014 UVDCUODNHFQHCS-SSDOTTSWSA-N 294.263 0.198 0 40 CCAB Cn1c(N)nc(N)c(NC(=O)c2ccc(F)cc2F)c1=O 8941248 MZGJRULMZHGHRM-UHFFFAOYSA-N 295.249 0.475 0 40 CCAB CC(C)(C)c1nc(N2CCN(C(=O)CO)CC2)no1 96003765 TXHFMPPMVAVCOF-UHFFFAOYSA-N 268.317 0.008 0 40 CCAB NC(=O)Cn1nnc(-c2ccccc2Br)n1 7683372 XMPMVLNUSUXMGP-UHFFFAOYSA-N 282.101 0.588 0 40 CCAB COC(=O)C1(C(=O)OC)C[C@@H]1[S@](=O)c1ccccc1 68713476 YNICJPAZVSKFBD-OVWNDWIMSA-N 282.317 0.899 0 40 CCAB COc1ccccc1CNC(=O)CN1CSCC1=O 8136215 QRBRBWJAPIVCGD-UHFFFAOYSA-N 280.349 0.844 0 40 CCAB COc1ccc(C(=O)Nc2cc(=O)[nH]c3ncnn23)cc1 9348679 WARVLQYNOPHMGK-UHFFFAOYSA-N 285.263 0.679 0 40 CCAB O=C(CN1CCO[C@H](c2ccccc2)C1)N1CCOCC1 70039469 ZJYSNOCSLMFIJE-HNNXBMFYSA-N 290.363 0.919 0 40 CCAB COCC(=O)NC[C@@H](Cc1ccccc1)NC(=O)COC 69414074 DEFGVLGDLLJZCQ-CYBMUJFWSA-N 294.351 0.123 0 40 CCAB C[C@@H](CNC(=O)c1cccc2c1OCO2)C(=O)O 82242459 IQMDIVOMZLWMJH-ZETCQYMHSA-N 251.238 0.866 0 40 CCAB CN(C)S(=O)(=O)CCCn1cnc2ccccc2c1=O 69921416 HPJGWRFYQXBEIQ-UHFFFAOYSA-N 295.364 0.678 0 40 CCAB O=C(O)CCN[C@@H]1CC(=O)N(Cc2ccccc2)C1=O 19941802 HTLMVHBKXRFCRY-LLVKDONJSA-N 276.292 0.378 0 40 CCAB Cc1nc(NC(=O)c2ccccc2-n2ccnn2)n[nH]1 97107294 BKTOAVAJJUSKOP-UHFFFAOYSA-N 269.268 0.946 0 40 CCAB C[C@@H]1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CCO1 97514882 OGXLYVVXYPVOIS-UTUOFQBUSA-N 292.335 0.185 0 40 CCAB CN(CC(N)=O)c1ccnc(Cc2ccccc2)n1 95944280 BEAIVLVEQICYNC-UHFFFAOYSA-N 256.309 0.989 0 40 CCAB O=C(NC1CC1)N1CCn2c(nnc2C(F)(F)F)C1 95960813 ITQQDXOHXSRYDK-UHFFFAOYSA-N 275.234 0.985 0 40 CCAB C[C@@H](C(=O)NCCN1CCCCCC1)n1cncn1 89478671 ZWMIDHATJSKBKD-LBPRGKRZSA-N 265.361 0.831 0 40 CCAB COc1ccccc1C(=O)N1CC[C@H](OCC(N)=O)C1 75093382 KUBWBQOEKXNMSB-JTQLQIEISA-N 278.308 0.412 0 40 CCAB CCN1CCO[C@@H](CNCc2nc(C)ccc2O)C1 75133631 GQKKUXMHSYIPLZ-LBPRGKRZSA-N 265.357 0.906 0 40 CCAB CCOc1ccc(CNC(=O)C(=O)NC[C@H](C)O)cc1 408708398 ZBNLSMOHIUTMEN-JTQLQIEISA-N 280.324 0.199 0 40 CCAB C[C@@H]1Oc2ccc(NC(=O)[C@H]3CCC(=O)N3)cc2NC1=O 30561154 MXOZONGTPUIFFC-IONNQARKSA-N 289.291 0.623 0 40 CCAB CC(=O)N1CCO[C@H](c2ccnc(N(C)C)n2)C1 72382247 BGUIHVKZRLQUTA-NSHDSACASA-N 250.302 0.462 0 40 CCAB Nc1c(Cl)cncc1S(=O)(=O)N1CCOCC1 72210773 ZTRXREDKBKNPPT-UHFFFAOYSA-N 277.733 0.338 0 40 CCAB O=C(CN(CCCO)c1ccccc1)N1CCOCC1 79918902 GJYUTNWAHZAXHN-UHFFFAOYSA-N 278.352 0.734 0 40 CCAB CNS(=O)(=O)CCCNC(C)(C)c1nccs1 72662523 MROAWYLIIQPHBX-UHFFFAOYSA-N 277.415 0.907 0 40 CCAB CC(=O)NCC[C@@H]1CCCN1Cc1nccn1C 72368069 MFCNVPDODJGILW-LBPRGKRZSA-N 250.346 0.911 0 40 CCAB COCCn1cc(CNC(=O)NCC(F)F)cn1 225695104 QLCLFPHLCYTDAG-UHFFFAOYSA-N 262.260 0.594 0 40 CCAB Cn1cc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cn1 96192286 AISAAYTXRQEFNW-CMPLNLGQSA-N 292.339 0.068 0 40 CCAB CN1CCN(C(=O)c2nn(C)cc2Br)CC1 96319194 NANLEAWIMAWHMU-UHFFFAOYSA-N 287.161 0.570 0 40 CCAB O=C(Cn1nc2c(cc1=O)CCCC2)N1CCCC1 96344356 KZDGEAOGNOBNAV-UHFFFAOYSA-N 261.325 0.745 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2CN(CCN)C[C@@H]2C1 144219824 UHXAAMHNYFEJBS-GHMZBOCLSA-N 255.362 0.744 0 40 CCAB CCO[C@H]1COC2(CCN(S(=O)(=O)N(C)C)CC2)C1 96106578 VRMGUPFIHUZXSP-LLVKDONJSA-N 292.401 0.453 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(CN)C(=O)O 242463750 DIXPNMYYHODTFO-FOGDFJRCSA-N 287.312 0.366 0 40 CCAB O=C(c1cncs1)N1CC[C@@](O)(CN2CCCC2)C1 257236820 HDXKYNUGBRNKAY-CYBMUJFWSA-N 281.381 0.816 0 40 CCAB COc1ccccc1OCCN1CCNC(=O)C1 51261289 VJBRDPLDAOSOOD-UHFFFAOYSA-N 250.298 0.506 0 40 CCAB CC(C)C(=O)N[C@H]1CCN(c2ncccn2)CC[C@@H]1O 257248038 JBTNYGSNCWKRMA-RYUDHWBXSA-N 278.356 0.579 0 40 CCAB CCn1ncc(C)c1CNc1cc(C(N)=O)n(C)n1 256054199 VJHZXSIQHDIUBA-UHFFFAOYSA-N 262.317 0.656 0 40 CCAB O=C(O)Cn1cnc(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)n1 650291291 NUBUCQGYXHZKFN-KXUCPTDWSA-N 276.296 0.904 0 40 CCAB CC(C)N1C[C@@]2(CCCN(CC(=O)N(C)C)C2)C1=O 585099705 YYSOYHLTVDJPJS-AWEZNQCLSA-N 267.373 0.407 0 40 CCAB CCc1nc(C)c(CN2C[C@@H](CC(N)=O)[C@@H](OC)C2)[nH]1 585277470 MAOMNOZBUKZLOX-PWSUYJOCSA-N 280.372 0.603 0 40 CCAB Cc1nc(C)c(C(=O)N2CCOC[C@H]2C(=O)O)s1 88374002 AZCLIRYWGUHEMX-QMMMGPOBSA-N 270.310 0.686 0 40 CCAB Cn1cnc(S(=O)(=O)N2CC(OCC(F)(F)F)C2)c1 585365485 MDEGSTTVYNWTCR-UHFFFAOYSA-N 299.274 0.372 0 40 CCAB COC(=O)[C@H](C)N1CCN(Cc2nc(C)no2)CC1 96415688 LIQPSRSVLHKYAC-VIFPVBQESA-N 268.317 0.057 0 40 CCAB CC1(C)OC[C@H]([C@H]2O[C@@H](O)[C@H]3OC(C)(C)O[C@@H]32)O1 4521411 JWWCLCNPTZHVLF-GRDBIXFFSA-N 260.286 0.375 0 40 CCAB in-vitro O=C(O)c1sccc1S(=O)(=O)NC[C@@H]1CCCO1 15424108 HCJSFIPVICYKET-ZETCQYMHSA-N 291.350 0.904 0 40 CCAB O=C(COc1ccc2c(c1)OCCO2)NCc1ncc[nH]1 19346252 IEOBYONGTMNIKO-UHFFFAOYSA-N 289.291 0.876 0 40 CCAB CC(=O)NCC(=O)N[C@@H](C)Cn1nnc2ccccc21 19574282 HOKQUKMESZAIBI-VIFPVBQESA-N 275.312 0.072 0 40 CCAB Cc1nccnc1N1CCO[C@@H](C(=O)NC2CC2)C1 1889065348 IXAFFXQVLSIOPH-LLVKDONJSA-N 262.313 0.269 0 40 CCAB CC[C@H](C)C[C@H](NC(=O)[C@H](C)O)C(=O)O[C@H](C)C(=O)O 2060999893 NBLTXCREJJQIFN-QEYWKRMJSA-N 289.328 0.305 0 40 CCAB Cc1ccnc(N2CCN(CC3(O)CCC3)CC2)n1 2087120163 NGTQHICAGDMZJT-UHFFFAOYSA-N 262.357 0.822 0 40 CCAB O=C(O)c1cc2n(n1)CCC[C@@H]2N1CCOCC1 67340657 UCJHZBLAHOUPSV-JTQLQIEISA-N 251.286 0.748 0 40 CCAB NC(=O)[C@@H]1CN(c2nc3ccccc3s2)CCO1 50956236 VOSXEUVKFWJYGT-VIFPVBQESA-N 263.322 0.987 0 40 CCAB CCOC(=O)[C@@](NC(C)=O)(NC(C)C)C(F)(F)F 20458882 GTNNLYUVCAMUEI-VIFPVBQESA-N 270.251 0.942 0 40 CCAB CC(=O)N1CCC(NS(=O)(=O)c2cccnc2)CC1 40554966 HBWKFWRCDFXTSY-UHFFFAOYSA-N 283.353 0.371 0 40 CCAB O=C(c1ccc[nH]c1=O)N1CCN(c2ccccn2)CC1 51319560 OWCLHTXXMVCBEY-UHFFFAOYSA-N 284.319 0.732 0 40 CCAB C[C@H]1CN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)C[C@@H](C)O1 32726805 DDMBQBDKPCYVSL-AXFHLTTASA-N 266.341 0.633 0 40 CCAB NC(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 32850910 FWUAMLJDBHXLQX-UHFFFAOYSA-N 261.325 0.483 0 40 CCAB COC(=O)CNS(=O)(=O)c1ccc(Cl)cc1 54610 SYOQNYMPQNXLCA-UHFFFAOYSA-N 263.702 0.791 0 40 CCAB Cc1nonc1NC(=O)CN1C(=O)c2ccccc2C1=O 51356 VCIKIGXRYHELKG-UHFFFAOYSA-N 286.247 0.613 0 40 CCAB COc1ccc(CC(=O)N2CCO[C@@H](CN)C2)cc1 11887312 SKMVGKAKJIAFEW-ZDUSSCGKSA-N 264.325 0.424 0 40 CCAB O=C1NCCN1CCNS(=O)(=O)c1ccc(F)cc1 111174 YAUXBUDXBLVLRB-UHFFFAOYSA-N 287.316 0.129 0 40 CCAB CC(C)NS(=O)(=O)CCCS(=O)(=O)NC(C)C 1672275 SCABLEOZGMWRLB-UHFFFAOYSA-N 286.419 0.032 0 40 CCAB CCONC(=O)CCc1ccc(S(=O)(=O)NC)cc1 32902771 FZQCGSSZUBJIDZ-UHFFFAOYSA-N 286.353 0.595 0 40 CCAB Cc1ccn(-c2ccc(NCC3(O)CCOCC3)nn2)n1 84248014 ICKQITJDVRFNMU-UHFFFAOYSA-N 289.339 0.924 0 40 CCAB COc1ccc(/C=C/C(=O)OCC(=O)NC(N)=O)cc1 3391405 OTNKRWDHJDOFTR-QPJJXVBHSA-N 278.264 0.447 0 40 CCAB Cc1nnc2n1C[C@H](NC(=O)CCc1cnn(C)c1)CC2 97199201 ISKABXYRKIGIJL-GFCCVEGCSA-N 288.355 0.384 0 40 CCAB O=C1CN(C(=O)Cc2c(F)cccc2Cl)CCN1 23419553 YPCKIQMWTXXTEY-UHFFFAOYSA-N 270.691 0.980 0 40 CCAB CCCCC[C@@H](C)NC(=O)C[C@H]1NC(=O)NC1=O 42852464 SGTKEHRGOILAOC-RKDXNWHRSA-N 255.318 0.670 0 40 CCAB O=C(CON1C(=O)c2ccccc2C1=O)N1CCOCC1 3121374 MUOAGWASWMAPSV-UHFFFAOYSA-N 290.275 0.073 0 40 CCAB NC(=O)NC(=O)Cn1cccc(C(F)(F)F)c1=O 24987754 IGGMXXXFXKJUDB-UHFFFAOYSA-N 263.175 0.062 0 40 CCAB Cc1nn(CC(=O)NCCN2CCOCC2)cc1Cl 26533453 DQJKLJXLEILOOJ-UHFFFAOYSA-N 286.763 0.293 0 40 CCAB C[C@H](NC(=O)[C@@H](C)N1CCNC(=O)C1)c1ccccc1 57386092 SDTBJNTYXJWQFU-NWDGAFQWSA-N 275.352 0.684 0 40 CCAB CC(C)CN1CCN(C(=O)c2nccnc2N)CC1 44895472 BQRGCMPKNUIOBY-UHFFFAOYSA-N 263.345 0.473 0 40 CCAB Cc1noc(CNC(=O)C(=O)NC2CCCCC2)n1 44980743 FQBMUGKKYMNAOS-UHFFFAOYSA-N 266.301 0.443 0 40 CCAB O=C(O)[C@H]1CCCN(c2ccc(-n3cccn3)nn2)C1 61966101 ABCZOMLFIQIELB-JTQLQIEISA-N 273.296 0.963 0 40 CCAB NC(=O)CCSc1nncn1Cc1ccco1 28476954 DDGZXAFVAMONBB-UHFFFAOYSA-N 252.299 0.887 0 40 CCAB C[C@H](O)CNS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1 45875416 HMNMMNLSQOSHKE-VIFPVBQESA-N 298.364 0.238 0 40 CCAB COC(=O)CNc1ccc2nc3n(c(=O)c2c1)CCC3 48657861 FCFPHBRZGQAFCA-UHFFFAOYSA-N 273.292 0.928 0 40 CCAB CCC1=C(C(=O)OC)[C@@H](c2cnn(C)c2)n2ncnc2N1 6263762 MNFSOXFZMQSXPB-LLVKDONJSA-N 288.311 0.864 0 40 CCAB NC(=O)CCc1n[nH]c(=S)n1C[C@@H]1CCCO1 14093433 PFSWSBBXRMEJGE-ZETCQYMHSA-N 256.331 0.538 0 40 CCAB C/C=C/C1=C(Cl)[C@H](O)[C@@H](Cl)[C@@]1(O)C(=O)OC 14947718 NOCLOSXSSSZXNK-KUDSMWMHSA-N 267.108 0.941 0 40 CCAB biogenic,in-vitro CN(C[C@@H](O)CN1CCOCC1)[C@H]1C=CCCC1 83245137 IIOAIGRWBMVIIN-UONOGXRCSA-N 254.374 0.720 0 40 CCAB C[C@H](O)CN1CCC(CNCCC(=O)N(C)C)CC1 69655198 XRTDAPZBPNANMX-LBPRGKRZSA-N 271.405 0.147 0 40 CCAB CCN(CC)CC(=O)N1CCC[C@@H](n2cncn2)C1 72234968 DOJLEWHEORJHRT-GFCCVEGCSA-N 265.361 0.783 0 40 CCAB NC[C@H](NS(=O)(=O)c1cccc(F)c1F)C1CC1 95432119 SVSYHZXPWPPUGB-VIFPVBQESA-N 276.308 0.980 0 40 CCAB CC(C)N1CCC[C@@H](CNC(=O)c2ccc(=O)n(C)n2)C1 95956803 VOXREUVPPBHNTD-LBPRGKRZSA-N 292.383 0.631 0 40 CCAB CN(C(=O)NCCn1cc(C(=O)O)nn1)c1ccccc1 89697090 YIFWDBBQCSJTPK-UHFFFAOYSA-N 289.295 0.822 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H](n3cncn3)C2)cc1=O 75583627 KZURLFAZKRPGET-GFCCVEGCSA-N 287.323 0.454 0 40 CCAB Cc1cnn([C@H](C)[C@@H](C)NCCCS(N)(=O)=O)c1 75606747 YSUBFGGPEQDJOE-GHMZBOCLSA-N 274.390 0.409 0 40 CCAB O=C1[C@@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1Cc1ccccc1 35419671 ZXGNECSWSPLTJY-NFFDBFGFSA-N 285.299 0.488 0 40 CCAB Cc1noc(C)c1CCC(=O)N1C[C@H]2C[C@@H]1C(=O)O2 75162226 LMQLHPHVMZEYBS-MWLCHTKSSA-N 264.281 0.750 0 40 CCAB CCN(C1CC1)S(=O)(=O)c1cc(C(=O)NC)n(C)c1 30359729 JAJXUVXJDLXWHE-UHFFFAOYSA-N 285.369 0.558 0 40 CCAB CC(C)[C@H](NC(=O)[C@@H]1CCCN1)P(=O)(O)O 31961041 HUHDULZLKAWOOG-IONNQARKSA-N 250.235 0.014 0 40 CCAB Cc1nn(C)cc1CN1C[C@H]2CCCN2C[C@@H]1CCO 72398200 SGSXNKUFAGTUJZ-CABCVRRESA-N 278.400 0.760 0 40 CCAB COCc1nc(-c2ccnc(N3CCNCC3)n2)no1 36532798 BBOAQTZHDUHLEA-UHFFFAOYSA-N 276.300 0.083 0 40 CCAB N=C1O[C@H]2CSC[C@@H]2N1C(=O)c1cnccn1 72397924 DITFCPDSUKXPPV-YUMQZZPRSA-N 250.283 0.368 0 40 CCAB COC(=O)N1C[C@@H]2CCC(=O)C[C@H]2C[C@@H]1C(=O)O 34628316 RICCPAMKOBPCLO-OYNCUSHFSA-N 255.270 0.897 0 40 CCAB CC(=O)N[C@]12CNCC[C@H]1CN(C(=O)OC(C)(C)C)C2 77010592 KDDFIWOLMJSELR-FZMZJTMJSA-N 283.372 0.722 0 40 CCAB COCC(=O)N[C@H]1CCN(c2ccc(C)cc2)C1=O 75520857 JEPNQCAXRCHXCK-LBPRGKRZSA-N 262.309 0.863 0 40 CCAB CNC(=O)CN1CC(c2nc(Cc3ccccc3)no2)C1 75156417 AIVMHMRTAFXXTK-UHFFFAOYSA-N 286.335 0.806 0 40 CCAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1nc(CC(N)=O)cs1 71285851 QTNRKRVWUXYMBA-HTQZYQBOSA-N 297.336 0.466 0 40 CCAB COCCOC(=S)N[C@]1(C)CCS(=O)(=O)C1 40168999 PJPZEJIQFSAGQC-SECBINFHSA-N 267.372 0.101 0 40 CCAB O=C(c1cnccn1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96184814 FTOMOHSYLQTJTQ-OLZOCXBDSA-N 296.334 0.760 0 40 CCAB COC[C@H]1CN(Cc2ccccn2)Cc2nnn(C)c21 96060612 DQTBBDLGMAHUGW-LLVKDONJSA-N 273.340 0.956 0 40 CCAB CCOC[C@]1(C(=O)O)C[C@@H]1CS(=O)(=O)CC 96526741 TXRMHJDXSJVDEO-PSASIEDQSA-N 250.316 0.549 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(OC)cc1 96522046 RCDPSHRAFSNHIO-NWDGAFQWSA-N 274.338 0.524 0 40 CCAB COc1ccccc1[C@@H]1NC(=O)NC2=C1C(=O)OC2 96530876 OIRWPRFCMUZYAQ-NSHDSACASA-N 260.249 0.860 0 40 CCAB CCCN1CCC2(CC1)COCCN(S(C)(=O)=O)C2 96240035 CTDVSPXQPKBTFT-UHFFFAOYSA-N 290.429 0.770 0 40 CCAB O=C1CO[C@]2(CN1)COCCN(Cc1cccs1)C2 96241177 JCWZPKDSYCQWTK-ZDUSSCGKSA-N 282.365 0.466 0 40 CCAB Cn1nccc1C(=O)NCC(=O)N1CCc2ccccc2C1 96192318 OSXQKTMPTXFDQT-UHFFFAOYSA-N 298.346 0.735 0 40 CCAB COC1CN(c2ccc(NC(=O)CNC(C)=O)cc2)C1 253395329 BUHXWUVYEKQHGN-UHFFFAOYSA-N 277.324 0.596 0 40 CCAB CCc1nc(C)c(CN2CC[C@H](O)[C@@H](NC(C)=O)CC2)[nH]1 257322399 WFVAXUXMOXGUHJ-JSGCOSHPSA-N 294.399 0.742 0 40 CCAB CN(C)C(=O)CN1CCO[C@@H](c2cccc(N)n2)C1 257310230 UEGRLJDGLWHZKV-LLVKDONJSA-N 264.329 0.125 0 40 CCAB Cc1nc2n(n1)CCC[C@H]2NC(=O)[C@@H]1CC(F)(F)CN1 263262213 RCWFNMSLHDNKCO-BDAKNGLRSA-N 285.298 0.535 0 40 CCAB C[C@H]1NC(=S)N(Cc2nnc3ccccn23)C1=O 15517206 USIKGZRECHASED-SSDOTTSWSA-N 261.310 0.335 0 40 CCAB Cn1cnc(C(=O)N2CC[C@@H]3[C@H]2CC(=O)N3CC2CC2)n1 585107662 NGHMYXQOULOJDN-GHMZBOCLSA-N 289.339 0.041 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)C(N)=O)c1C 53761032 GXXQNVQVOZBVFZ-ZETCQYMHSA-N 267.285 0.022 0 40 CCAB N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1O 98181483 VKBBZJXAWNVLSE-NWDGAFQWSA-N 250.298 0.717 0 40 CCAB CC(C)(CO)CCCNS(=O)(=O)c1c[nH]cn1 96483539 FVNMKFUBALMQQH-UHFFFAOYSA-N 261.347 0.487 0 40 CCAB C[C@H]([C@@H]1Cc2ccccc2O1)N(C)CCNS(C)(=O)=O 96483394 YDTOZSGHDBOEBB-RISCZKNCSA-N 298.408 0.860 0 40 CCAB CS(=O)(=O)N1CC[C@@H](COc2ccc(F)cn2)C1 1889134429 JEVCOFSRSMVOIO-SECBINFHSA-N 274.317 0.881 0 40 CCAB CCn1nnc2c(SCC(=O)NC3CC3)ncnc21 13532275 HBXLBVMSMFFBBJ-UHFFFAOYSA-N 278.341 0.612 0 40 CCAB CS(=O)(=O)NCc1nc(C2CCOCC2)no1 349863498 CBYITMZEBQSSMZ-UHFFFAOYSA-N 261.303 0.013 0 40 CCAB COc1c(C)cc(C[C@H](NC(C)=O)C(=O)O)cc1O 1772591696 LMIUZTKDUSFRPK-JTQLQIEISA-N 267.281 0.841 0 40 CCAB CCS[C@@H]1[C@@H](n2cnc3cncnc32)O[C@@H](CO)[C@H]1O 5743320 HRCCURJNTUXVFQ-WYFGTUCQSA-N 296.352 0.199 0 40 CCAB Cc1noc(C)c1CN1C[C@H]2C(=O)N(C)C(=O)[C@@H]2C1 1888834128 SPRGNIWTJXJWHJ-GHMZBOCLSA-N 263.297 0.338 0 40 CCAB Cc1nc(N2C[C@H](CO)[C@@H](CO)C2)c2ccncc2n1 1889102675 KFCHIXLDFGHZSX-GHMZBOCLSA-N 274.324 0.370 0 40 CCAB CNC(=O)[C@@H]1CN(CCOC)c2ccccc2O1 27371551 PSCGNKMXPGECRU-LBPRGKRZSA-N 250.298 0.646 0 40 CCAB O=C(N[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1)C1CC1 1058096997 AIYBZFICVMUFAB-SNVBAGLBSA-N 286.339 0.848 0 40 CCAB COCCCNC(=O)[C@@H]1COc2ccccc2O1 21896251 LGKQQPCMXJQLPJ-LBPRGKRZSA-N 251.282 0.979 0 40 CCAB O=C(c1cc[nH]n1)N1C[C@H]2[C@H](N3CCCC3)COC[C@H]2C1 1565545255 CFWAQWIEAJVVHC-YRGRVCCFSA-N 290.367 0.593 0 40 CCAB O=C1NC[C@@H]2CN(C(=O)CCc3ccccc3F)C[C@H]12 2055781578 PPYMTYOBVOZFOL-NEPJUHHUSA-N 276.311 0.963 0 40 CCAB c1nc(N2CCOCC2)c2ncn(C[C@@H]3CCCO3)c2n1 2298047636 UAJIQAKIQJXJGW-NSHDSACASA-N 289.339 0.842 0 40 CCAB CCc1noc(CS(=O)(=O)[C@@H](C)C(=O)NC2CC2)n1 40106344 WEBSEEHKKHDOJJ-ZETCQYMHSA-N 287.341 0.214 0 40 CCAB CN(CC(N)=O)C(=O)c1ccc(C(F)(F)F)nc1 40540973 BGWHMVSHIZLZBZ-UHFFFAOYSA-N 261.203 0.658 0 40 CCAB COC(=O)CCNC(=O)c1ccc(F)cc1-n1cnnn1 20745037 CXBHLYJRTWDNET-UHFFFAOYSA-N 293.258 0.094 0 40 CCAB CN(C)c1cc(CNC(=O)c2ccc(O)nn2)ccn1 32830836 IXOBCMNFBKSDRZ-UHFFFAOYSA-N 273.296 0.573 0 40 CCAB CC(C)c1n[nH]c([C@@H]2CN([C@@H]3CCOC3=O)CCO2)n1 78893143 GPXNALNLDSIBOA-ZJUUUORDSA-N 280.328 0.617 0 40 CCAB COc1ccccc1[C@@H](O)CNC(=O)c1ccc[nH]c1=O 41450147 IUOOQGQIJHMDKH-LBPRGKRZSA-N 288.303 0.847 0 40 CCAB C[C@@H]1Cc2cc(C=C3C(=O)NC(=S)NC3=O)ccc2O1 10298689 OJOXSIPJNSKUNO-SSDOTTSWSA-N 288.328 0.924 0 40 CCAB CCC(=O)NCCNC(=O)c1nc2ccccc2c(=O)[nH]1 22470620 LEWWDJFIBGYUKB-UHFFFAOYSA-N 288.307 0.179 0 40 CCAB COC[C@@H](C)N(C)C(=O)N[C@@H](C)c1nncn1C 46961970 UMDSGLZKIXQBOX-BDAKNGLRSA-N 255.322 0.552 0 40 CCAB NC(=O)NC(=O)CSc1ncc2ccccn12 25213003 HJJOQHYFVFZSCR-UHFFFAOYSA-N 250.283 0.621 0 40 CCAB C[C@H](NC(=O)[C@H]1C[C@@H]1C(=O)O)c1nnc2ccccn12 37793689 DXEMGPZXQYZKFR-CIUDSAMLSA-N 274.280 0.627 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1 3249656 YDYGDLFTYNVSOS-WCBMZHEXSA-N 289.284 0.034 0 40 CCAB in-vitro CCS(=O)(=O)NC[C@@H](c1ccccc1)N1CCOCC1 48275828 YWOGQOZIRGWIFY-AWEZNQCLSA-N 298.408 0.999 0 40 CCAB C[C@H](c1nc(N)nc(N(C)C)n1)N(C)Cc1cnn(C)c1 27363407 LWKZUSFPQHCJTJ-SECBINFHSA-N 290.375 0.446 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCO[C@H](C)C1 10681881 FDNASRFYXFYHHL-SSDOTTSWSA-N 260.315 0.701 0 40 CCAB Cc1c(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)cnn1C 48302309 OXWGHFXEHYBYGW-QWRGUYRKSA-N 280.372 0.568 0 40 CCAB COc1ncccc1C(=O)NCCc1cncn1C 97108829 ZRRHRPJWTXTLTR-UHFFFAOYSA-N 260.297 0.796 0 40 CCAB COCc1cccc(CNC(=O)[C@@H]2C[C@H](O)CN2)c1 38011001 DDHBGFATWPTVMP-STQMWFEESA-N 264.325 0.172 0 40 CCAB C[C@@H]1CN(C(=O)c2ccccc2-n2cnnn2)C[C@@H](C)O1 12946712 CFWVKDWEBUNOIP-GHMZBOCLSA-N 287.323 0.912 0 40 CCAB Cc1ccc(CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 12918479 OYEWOIQVXNCQID-GFCCVEGCSA-N 267.350 0.841 0 40 CCAB NC(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)nc1 63450617 TZSZNHGZHNZTML-UHFFFAOYSA-N 299.286 0.839 0 40 CCAB CNC(=S)NCc1cccc(CNC(=S)NC)c1 6333377 UJEGCUJDAGCQGC-UHFFFAOYSA-N 282.438 0.874 0 40 CCAB COc1cccc([C@H](NS(N)(=O)=O)c2nccn2C)c1 65429385 OPCBBZORIPRLNY-NSHDSACASA-N 296.352 0.311 0 40 CCAB CN(C)C(=O)CNC(=O)c1ccc(Br)o1 6430147 QKKXKQJSVLDGFG-UHFFFAOYSA-N 275.102 0.860 0 40 CCAB O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1Nc1ccccc1 217419810 WVYYYMLJWFLSNH-VHSXEESVSA-N 267.310 0.204 0 40 CCAB O=CN[C@@H](CCC(=O)OCc1ccccc1)C(=O)O 15413943 MFJUVGDWGUQYJC-NSHDSACASA-N 265.265 0.709 0 40 CCAB CN(C)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12 7675956 RGULBZUMTCCBOI-UHFFFAOYSA-N 275.264 0.168 0 40 CCAB O=C(O)c1ccc2c(c1)S(=O)(=O)Nc1ncnn1-2 68589869 BTMMSJMMMWRUDS-UHFFFAOYSA-N 266.238 0.080 0 40 CCAB in-vitro CN(C)C(=O)c1cccc(C2CCN(C(=O)CO)CC2)n1 72355886 WJNWRPQHULCUAN-UHFFFAOYSA-N 291.351 0.482 0 40 CCAB CC(C)N(CC(N)=O)C(=O)CNC(=O)CC(C)(C)C 69441859 KWFMPAFBFDFIAL-UHFFFAOYSA-N 271.361 0.261 0 40 CCAB COCCNC(=O)CNC(=O)c1ccc(C)c(C)c1 8429654 LRFGIPANKLZWAK-UHFFFAOYSA-N 264.325 0.796 0 40 CCAB CN(CC(=O)N1CC(=O)N(Cc2ccccc2)C1)C1CC1 95450687 ZJHZIAADCAXYSQ-UHFFFAOYSA-N 287.363 0.909 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)NCc2cnn(C)c2)C1 95954677 SNLUTTQXXGPOPQ-LBPRGKRZSA-N 279.344 0.230 0 40 CCAB O=C(NC[C@@H]1CCCS1(=O)=O)NC[C@H]1CCCO1 89598138 VILYKXJAACARRF-ZJUUUORDSA-N 276.358 0.042 0 40 CCAB C[C@H](NC(=O)NC[C@@H]1CCOC1)c1nncn1C 89913963 FYMKYVJMLIIDAE-IUCAKERBSA-N 253.306 0.212 0 40 CCAB CC(C)(C)OC(=O)NC[C@H]1CCCCN1C(=O)CN 79408990 FOTDFRHBJOIXJF-SNVBAGLBSA-N 271.361 0.851 0 40 CCAB COC(=O)[C@@]12CC[C@@](C(=O)OC)(CC1=O)C(=O)C2 36377885 CLBVWTVQGKNXMK-VXGBXAGGSA-N 254.238 0.031 0 40 CCAB CN1CCN(Cn2nc(-c3ccco3)ccc2=O)CC1 72402311 FXEFVRYMOKTCQJ-UHFFFAOYSA-N 274.324 0.708 0 40 CCAB NC[C@@H]1OC(=O)C(Br)=C1Br 35181681 FCZPOMVBHSOQGX-REOHCLBHSA-N 270.908 0.872 0 40 CCAB COC[C@@]1(C(N)=S)CC[C@H](S(C)(=O)=O)C1 217941423 YHKOFIGEFXGTQS-IONNQARKSA-N 251.373 0.502 0 40 CCAB Cc1nc(N(C)CC(=O)O)cc(N2CCCC2)n1 217508958 RHNCHJZTOQQMFZ-UHFFFAOYSA-N 250.302 0.906 0 40 CCAB O=C(O)c1cc(N2C[C@H](C(=O)O)CC2=O)ccc1O 45953372 ZBXQBYAXXRTCPG-ZCFIWIBFSA-N 265.221 0.528 0 40 CCAB Cc1ccc(-n2nnc(C(=O)N3CCOCC3)n2)cc1 75163389 PAXNQAJGQFBZLK-UHFFFAOYSA-N 273.296 0.443 0 40 CCAB CC(C)CNC(=O)CNS(=O)(=O)c1ccc(F)cc1 45969701 HLEANTPCCGWWAQ-UHFFFAOYSA-N 288.344 0.876 0 40 CCAB Cc1cc(N2C[C@H](C(=O)O)CC2=O)cc(C(=O)O)c1O 45953378 UENGCMLXGKJZBA-SSDOTTSWSA-N 279.248 0.836 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1C(=O)[C@@]1(C)CCCO1 95449504 XIKMUTDQHATEPE-GXFFZTMASA-N 254.330 0.635 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(N)cc1 96521945 KPASONHDCVQWDW-QWRGUYRKSA-N 259.327 0.098 0 40 CCAB O=C1c2n[nH]c(=O)n2CCN1Cc1ccccc1F 96179463 WJXPPNCFFXPCJQ-UHFFFAOYSA-N 262.244 0.367 0 40 CCAB COCCN1c2cc(C(=O)O)ccc2C(=O)CS1(=O)=O 96517034 NVGOOGMXGLBHDM-UHFFFAOYSA-N 299.304 0.364 0 40 CCAB Cc1nc(CN2CCC3(CC2)CNC(=O)CO3)cs1 96070198 RBSTUNZVTORNIO-UHFFFAOYSA-N 281.381 0.933 0 40 CCAB Cc1cc(NC(=S)N[C@H]2CCS(=O)(=O)C2)no1 243174698 JUEQCUNHIIMUTK-ZETCQYMHSA-N 275.355 0.457 0 40 CCAB Cn1nccc1CCC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 257248321 JDCVAAMQQZVNGU-ZIAGYGMSSA-N 292.383 0.020 0 40 CCAB CNCC(=O)N1CCC[C@@H]1c1nccnc1-n1ccnc1 257252266 JUDZKZQQUPNEDF-LLVKDONJSA-N 286.339 0.545 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(Cc2cnc[nH]2)C1 585275267 BNKGGFUYCPKKGF-CYBMUJFWSA-N 266.345 0.263 0 40 CCAB CCn1cc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)cn1 43645322 CYBRKHXRALGXPZ-MRVPVSSYSA-N 272.330 0.212 0 40 CCAB CC[C@H](CO)NC(=O)NC1CCN(c2ncccn2)CC1 44946629 RMDDPQSXYIHZQW-LLVKDONJSA-N 293.371 0.516 0 40 CCAB Cn1ccc(CN2CCC[C@H]2C(=O)NC2CC2)cc1=O 48921809 VXISQYQWQFHQMC-ZDUSSCGKSA-N 275.352 0.628 0 40 CCAB CN(C)S(=O)(=O)Nc1cnn([C@H]2CCOC2)c1 96123251 BESJFTIQCYLNFO-VIFPVBQESA-N 260.319 0.063 0 40 CCAB CCOC(=O)CCCS(=O)(=O)N[C@@H](C)CCCO 89983686 VRHNGGAVRVNFLC-JTQLQIEISA-N 281.374 0.410 0 40 CCAB CC[C@@H]1CN(C[C@@H]2CCCN(S(C)(=O)=O)C2)CCO1 96461279 HITVGYKIGFJMSN-QWHCGFSZSA-N 290.429 0.769 0 40 CCAB CCS(=O)(=O)N1CCC[C@H](Oc2ncccn2)C1 575606221 SZRIIMGTIGKLMB-JTQLQIEISA-N 271.342 0.670 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)c2ccccn2)n1 12484983 PRGYAOJPXANFFR-UHFFFAOYSA-N 274.284 0.272 0 40 CCAB CCOC(=O)[C@]12CCC[C@]1(O)NC(=O)c1cnccc12 17126170 MRCNQBHIPILJCE-ZIAGYGMSSA-N 276.292 0.498 0 40 CCAB O=C(NCCCc1cn[nH]c1)c1cnc2ccccn2c1=O 19399800 GKXKIPKZXYXWGL-UHFFFAOYSA-N 297.318 0.780 0 40 CCAB COc1ccc(C(=O)N2C[C@H]3C[C@H]2CO3)c(OC)n1 575606239 FGYAREIWJFFSIO-DTWKUNHWSA-N 264.281 0.712 0 40 CCAB Cn1cc(NC(=O)[C@@H]2C(=O)NC[C@H]2C(C)(C)C)cn1 585149560 GXZZCTSEBIDRPR-ZJUUUORDSA-N 264.329 0.767 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)N[C@H]1CCSC1=O 585149546 GIMIXMVUEMNQOY-HRDYMLBCSA-N 284.381 0.543 0 40 CCAB O=C([C@H]1CN(Cc2ccccn2)CCO1)N1CCOCC1 1889099083 LWHXJTSRSFIBKC-CQSZACIVSA-N 291.351 0.141 0 40 CCAB Cc1cc(C)n(CCCNC(=O)c2nccnc2N)n1 32893646 AEYSWSUULRXHPE-UHFFFAOYSA-N 274.328 0.692 0 40 CCAB COCC(=O)N1CC[C@@]2(COCC(=O)N(C(C)C)C2)C1 2037984277 VYWNPJQSKYCNDX-CQSZACIVSA-N 284.356 0.119 0 40 CCAB O=C1CC[C@@]2(CCCN(C(=O)CC3(O)CCC3)CC2)N1 2056213097 ZCVGRZSECKLTBF-CQSZACIVSA-N 280.368 0.953 0 40 CCAB CCC(=O)N1c2ccc(C)cc2C2=NNC(S)=N[C@]21O 8772896 WOICMTISVRTNNS-CYBMUJFWSA-N 290.348 0.991 0 40 CCAB NC(=O)c1nnn(-c2cccc3cccnc23)c1N 15109951 CZSWTLVONMUKDM-UHFFFAOYSA-N 254.253 0.497 0 40 CCAB Cc1cc(CN2CCN(C(=O)c3cnccn3)CC2)on1 40475591 ZWBSSMXQUIOUOG-UHFFFAOYSA-N 287.323 0.731 0 40 CCAB O=C(NC1=NCCS1)[C@H]1CCCN(c2cnccn2)C1 29794941 JNSWWULPAYJAEO-JTQLQIEISA-N 291.380 0.912 0 40 CCAB COc1ccc(C(=O)NCc2nccc(N)n2)c(O)c1 79111477 RFIYNXOXVZSERO-UHFFFAOYSA-N 274.280 0.703 0 40 CCAB COC(=O)CSc1nc2[nH]c(C)c(C)c(=O)n2n1 10338664 DLYQLBFEVSKAAY-UHFFFAOYSA-N 268.298 0.300 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)NC(C)C)ccc1OC 8475967 RAIYSXPFYCIIIZ-UHFFFAOYSA-N 286.353 0.742 0 40 CCAB O=C(NCc1ccccn1)c1[nH]nc2c1CNCC2 42784041 GUTGOAXGSCPCSJ-UHFFFAOYSA-N 257.297 0.380 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2C[C@@H](C)OC[C@@H]2C)C[C@H](C)O1 105873458 QPCZQJZSIGMGRE-USZNOCQGSA-N 292.401 0.450 0 40 CCAB O=C(O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCC3)C1 57329649 UZKCMKWDHYBYRZ-MRVPVSSYSA-N 263.297 0.560 0 40 CCAB CCOC(=O)c1ccc(-n2nnc3[nH]cnc3c2=O)cc1 1414526 GGTIUANTEZNQIU-UHFFFAOYSA-N 285.263 0.681 0 40 CCAB CC[C@@H](C)Nc1nc(NC)nc(SCC(N)=O)n1 26962411 LJRYKYSQBLFZPU-ZCFIWIBFSA-N 270.362 0.701 0 40 CCAB Cc1ccc(S(=O)(=O)n2cc(C)c(=O)[nH]c2=O)cc1C 27753544 RDBYTYXJQBBCKS-UHFFFAOYSA-N 294.332 0.699 0 40 CCAB C[C@H](Nc1ncnc2c1cnn2CCO)[C@@H]1CCCO1 97199917 XNVQEQOFDZYHSO-ONGXEEELSA-N 277.328 0.798 0 40 CCAB Cc1cc(C)n(CCCNC(=O)CNC(=O)[C@@H]2C[C@H]2C)n1 58066362 DNBKQBIBHFDVJT-ZWNOBZJWSA-N 292.383 0.778 0 40 CCAB O=C(NC1=NCCS1)[C@@H]1CC(=O)N(Cc2ccco2)C1 44817144 UGIBGYUAIGATLD-SECBINFHSA-N 293.348 0.847 0 40 CCAB C[C@H]1CN(C(=O)CN2CCSC2=O)[C@@H](C)CO1 45447590 CWAVALIMAUIOKF-IUCAKERBSA-N 258.343 0.791 0 40 CCAB CCCCc1noc(Cn2cnc3c(cnn3C)c2=O)n1 29604236 BZFUQNYSIRNSNT-UHFFFAOYSA-N 288.311 0.904 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@H]1C[C@H]1[N+](=O)[O-] 48573323 WMLIDRBJHFTYAH-WCBMZHEXSA-N 253.258 0.915 0 40 CCAB CC(C)CCNC(=O)NC(=O)CSc1nnnn1C 3513153 GCBBTVQNEODEDH-UHFFFAOYSA-N 286.361 0.174 0 40 CCAB CC1CCN(C(=O)COC(=O)c2nccnc2N)CC1 3567947 OGCLMGNPMCRXBT-UHFFFAOYSA-N 278.312 0.474 0 40 CCAB O=C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9315642 QFIAMNRDGSCACW-UHFFFAOYSA-N 283.305 0.769 0 40 CCAB O=C(CCCCC(=O)N1CCCC1=O)N1CCCC1=O 4546937 YGAWUJONOQVQLI-UHFFFAOYSA-N 280.324 0.845 0 40 CCAB [O-][n+]1onc2c1CC[C@@H]1N(O)[C@@H]3CCCC[C@@H]3[C@]21O 4729777 UCVCSJWSCKNRFP-RBPQBLHMSA-N 267.285 0.074 0 40 CCAB Cn1ccnc(Sc2nnnn2C[C@@H]2CCCO2)c1=O 72301787 BWJBYLZKFXGZHE-QMMMGPOBSA-N 294.340 0.097 0 40 CCAB CC1=C(C(N)=O)[C@H](c2cnn(C)c2C)n2ncnc2N1 6921768 HLLWLTIPDXULGB-JTQLQIEISA-N 273.300 0.094 0 40 CCAB CCOC(=O)[C@H](C#N)C(=O)CNC(=O)c1ccc(C)cc1 7986551 KXHPGBQPJZENNV-GFCCVEGCSA-N 288.303 0.997 0 40 CCAB COCCn1ccc(NC(=O)CN(C)C(C)C)n1 69415397 NMVBXNJNIKKJQS-UHFFFAOYSA-N 254.334 0.808 0 40 CCAB O=c1[nH]ncc(NCCN2CCOCC2)c1Cl 19793190 HCDPQIMMGHKUIX-UHFFFAOYSA-N 258.709 0.167 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H]2Cn2cccn2)cc1=O 71866419 DAZKHCLYLSVDLN-ZDUSSCGKSA-N 286.335 0.887 0 40 CCAB CCc1ncc2c(n1)CN(CCCS(C)(=O)=O)CC2 71880358 OAZZBJHKDNZWMX-UHFFFAOYSA-N 283.397 0.832 0 40 CCAB CN1C[C@H]2OC[C@@H](CNS(=O)(=O)c3ccccc3)[C@H]2C1 306140196 UMOFSASTUIDEIM-MRVWCRGKSA-N 296.392 0.542 0 40 CCAB N[C@H](Cc1cc(=O)[nH]c2ccc(F)cc12)C(=O)O 84100681 IABXRLGGVNUDEG-SECBINFHSA-N 250.229 0.622 0 40 CCAB C[C@H](NS(N)(=O)=O)c1ccc(N2CCOC2=O)cc1 95955771 USVDIXGYPOZRDQ-QMMMGPOBSA-N 285.325 0.497 0 40 CCAB COCC[C@@](C)(O)CNC(=O)Nc1cc(C)nn1C 89593889 CWZBHMMKRSZPJA-GFCCVEGCSA-N 270.333 0.638 0 40 CCAB Cc1ccc(C(=O)NCc2nc(C3CC3)no2)c(=O)[nH]1 75120623 CYQPZZRKWCVSED-UHFFFAOYSA-N 274.280 0.874 0 40 CCAB CN(C)CC(=O)N[C@@](C)(C(N)=O)c1cccc(Cl)c1 123916009 CGSMMZQQCNVFBC-CYBMUJFWSA-N 283.759 0.718 0 40 CCAB Cn1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)nn1 38489050 LSSMWYSFCYIYJS-UHFFFAOYSA-N 270.256 0.043 0 40 CCAB COc1cc(O)c2c(c1C)[C@@H](C)[C@@](O)(CO)OC2=O 36378950 FQHKKOGWSXLRAC-FUXBKTLASA-N 268.265 0.664 0 40 CCAB biogenic,in-vitro CNC(=O)[C@@]1(C)CN(C(=O)c2ccc(OC)cc2)CCO1 72379452 MQPXWJCTRGFXHN-OAHLLOKOSA-N 292.335 0.672 0 40 CCAB O=C(Cn1cccn1)N1CC[C@@H](Oc2ccncc2)C1 121052377 PNPZFJLUQPQETJ-CYBMUJFWSA-N 272.308 0.958 0 40 CCAB O=C(c1ccccc1)N(CCCO)[C@H]1CCS(=O)(=O)C1 217411221 SBHGNZVYVXESIF-ZDUSSCGKSA-N 297.376 0.698 0 40 CCAB CC(=O)N1CCCN(CCn2c(C)csc2=O)CC1 44890669 GMNRRYPARRWDHF-UHFFFAOYSA-N 283.397 0.772 0 40 CCAB CC(C)(CNC(=O)[C@@H]1CCCO1)N1CCS(=O)CC1 74135569 SYPZZXMUAPRMDX-NSHDSACASA-N 288.413 0.125 0 40 CCAB COc1ccc(-c2noc(CCn3cncn3)n2)cn1 78774762 WJMCOUNYFXMPFO-UHFFFAOYSA-N 272.268 0.974 0 40 CCAB CCNC(=O)N1[C@H]2CC[C@H]1CC(N1C(=O)CCC1=O)C2 238959376 YHDFXGYVWCXTBC-UWVGGRQHSA-N 279.340 0.860 0 40 CCAB CC(C)OC(=O)[C@@H]1CC(c2cnc(N(C)C)nc2)=NO1 226080007 YWJKWZSFGXWTQT-NSHDSACASA-N 278.312 0.987 0 40 CCAB COc1ncccc1NC(=S)NCCN1CCOCC1 223892525 PLMPOJPJOOCSQI-UHFFFAOYSA-N 296.396 0.709 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)N[C@H]2C=CCCC2)C1 225696307 MJNSLCBPRUGQIH-WDEREUQCSA-N 272.370 0.924 0 40 CCAB C[C@H](CNS(N)(=O)=O)c1ccc(F)c(F)c1 96428772 WBNZEUGEXRWTBQ-ZCFIWIBFSA-N 250.270 0.861 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(OC)cc1 96522052 RCDPSHRAFSNHIO-NEPJUHHUSA-N 274.338 0.524 0 40 CCAB O=C(CCN1C(=O)CCC1=O)N[C@@H]1C=CCCC1 96466098 XIYQWGPSMQIVID-SNVBAGLBSA-N 250.298 0.750 0 40 CCAB O=C(N[C@H]1CCCN(c2cccnc2)C1=O)c1ccon1 97372310 OYPFSHZHGLUSOK-LBPRGKRZSA-N 286.291 0.995 0 40 CCAB Cc1cc(C)cc(CS(=O)(=O)C[C@H](O)CO)c1 96452955 YTKUHMZLAPNXQC-GFCCVEGCSA-N 258.339 0.571 0 40 CCAB CN1CCN(Cc2ccc(F)cc2)C[C@@H](C(N)=O)C1 257201598 AIGYOZIWUQCMCQ-LBPRGKRZSA-N 265.332 0.675 0 40 CCAB O=c1ccc(F)cn1Cc1nnnn1CC1CCOCC1 277444841 HJBHOPORFGALES-UHFFFAOYSA-N 293.302 0.449 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)N(C)C)C1 575403070 CNLVFSIEVVSSCS-USWWRNFRSA-N 276.340 0.511 0 40 CCAB CO[C@@]1(COc2cccc(F)c2)CCN(C(=O)CN)C1 585275167 YRSUFLMVAVRABD-AWEZNQCLSA-N 282.315 0.781 0 40 CCAB O=C(c1ccncn1)N1CC[C@]2(CCCO2)C(=O)C1 585289938 XYMGEONOEFRIDG-CYBMUJFWSA-N 261.281 0.441 0 40 CCAB CCC[C@H]1CN(C(=O)c2ccc3nnnn3c2)CCO1 89473740 OTPKQZZUHGOYBZ-NSHDSACASA-N 275.312 0.765 0 40 CCAB COC[C@@H](NC(=O)c1c(C)cc(C)cc1C)C(N)=O 89237623 QSCMTNJGENHUHN-LLVKDONJSA-N 264.325 0.842 0 40 CCAB O=C(N[C@@H](Cc1ccccc1)C(=O)O)[C@H]1CCOC1 40929016 CYPWIAVWVUTTGU-RYUDHWBXSA-N 263.293 0.835 0 40 CCAB Cc1ccnc(N2CC(CN(C)S(C)(=O)=O)C2)n1 1888844220 CXUBZWVAHWPMTF-UHFFFAOYSA-N 270.358 0.113 0 40 CCAB Brc1nn(C2CNC2)nc1Br 1888962455 KDXWDMFFKIVRMD-UHFFFAOYSA-N 281.939 0.947 0 40 CCAB CN1CCN(NC(=O)c2c(F)cccc2F)CC1 5675070 ZLPROUNSRDJLBN-UHFFFAOYSA-N 255.268 0.857 0 40 CCAB CCOc1ncccc1CNS(=O)(=O)N(C)C 28041693 KCBCVDUUNLGSEQ-UHFFFAOYSA-N 259.331 0.376 0 40 CCAB CCCN(CCC)C(=O)Cn1ccc(=O)[nH]c1=O 29488549 WDTIKDPGWQJOHW-UHFFFAOYSA-N 253.302 0.185 0 40 CCAB CC(C)CN1CCC2(C1)CN(C(=O)C1CC(O)C1)C2 1565549236 SJBJCLLHAIEZIS-UHFFFAOYSA-N 266.385 0.948 0 40 CCAB COC(=O)[C@@](NC[C@@H]1CCCO1)(NC(C)=O)C(F)(F)F 19848880 AEVAGMQDQDFUJV-WCBMZHEXSA-N 298.261 0.323 0 40 CCAB Cc1ccc(F)cc1S(=O)(=O)N1CC[C@@H](N)C1 50241806 BFVROMVOJVWRSN-SNVBAGLBSA-N 258.318 0.856 0 40 CCAB O=C1CCCN1C(=O)Cn1cnc2ccsc2c1=O 31788293 XMRWAQCBAYLZGK-UHFFFAOYSA-N 277.305 0.607 0 40 CCAB Cc1cc(S(=O)(=O)N2CCO[C@@H](CN)C2)ccc1F 11887558 URBHECWIVXQVLL-JTQLQIEISA-N 288.344 0.482 0 40 CCAB O=C(c1cccc2ccnn12)N1CCOC[C@H](O)C1 77379030 FTLVDOFDQRNZLS-LLVKDONJSA-N 261.281 0.168 0 40 CCAB Cc1ccc(-c2cc(C(=O)NCc3n[nH]c(=O)[nH]3)on2)cc1 78998427 LSOMZLZRSPLXEP-UHFFFAOYSA-N 299.290 0.991 0 40 CCAB COCCn1c(SCC(N)=O)nnc1-c1ccco1 4161429 VJPHLNDGYYCDDP-UHFFFAOYSA-N 282.325 0.762 0 40 CCAB CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3C2=O)O1 4543669 QSRFRZJIRAOQSJ-MCNGFCJOSA-N 258.270 0.583 0 40 CCAB Cn1ccc(C(=O)NCCNc2ncccn2)cc1=O 47104765 NBUAXXYTFQSSDA-UHFFFAOYSA-N 273.296 0.017 0 40 CCAB CCOCCN1CCN([C@@H]2CCOC2=O)C[C@H]1CC 69819209 WQVPUQWRHAFZTK-CHWSQXEVSA-N 270.373 0.735 0 40 CCAB C[C@@H]1c2cccn2CCN1C(=O)CNC(=O)C1CC1 47471279 CJWFVVOZUNOXDZ-SNVBAGLBSA-N 261.325 0.918 0 40 CCAB O=C1CCC2(CCN(C(=O)C3CCOCC3)CC2)CN1 108531665 MVXDZGNOZXPFBO-UHFFFAOYSA-N 280.368 0.932 0 40 CCAB CCOC(=O)[C@H](CC)N1CCC[C@H](NS(C)(=O)=O)C1 71924072 PKPWHCLIEOGMMQ-QWRGUYRKSA-N 292.401 0.342 0 40 CCAB Nc1c(N=O)c(=O)[nH]c(=O)n1-c1ccc(F)cc1 61714964 DDAVTPYNRLKORQ-UHFFFAOYSA-N 250.189 0.645 0 40 CCAB CC[C@@H](CO)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 24831980 YKOCMUSQGYGVEO-QMMMGPOBSA-N 291.307 0.805 0 40 CCAB CNC(=O)[C@H]1CCC[C@@]12CCN(C(=O)c1cn(C)cn1)C2 108536647 WKOXEOVZFSWEKC-ABAIWWIYSA-N 290.367 0.799 0 40 CCAB CC1CCN(C(=O)CN2CCCS2(=O)=O)CC1 71891399 VUMQMJZTDWUAKP-UHFFFAOYSA-N 260.359 0.280 0 40 CCAB O=S(=O)(c1cnc(Cl)s1)N1CCOCC1 12804051 OIQRCTCSXGNYAO-UHFFFAOYSA-N 268.747 0.817 0 40 CCAB in-vitro COC(=O)C1=CC(c2ccc(F)cc2)=NS(=O)(=O)N1C 12848895 KMINOOANWPRDMZ-UHFFFAOYSA-N 298.295 0.862 0 40 CCAB O[C@H](CNc1ccc2nnnn2n1)c1ccccc1F 48443863 ORUSRWWQHPQHPU-SNVBAGLBSA-N 274.259 0.804 0 40 CCAB CCn1cc(S(=O)(=O)NC[C@H]2CCN(C3CC3)C2)cn1 96427707 YVOHLCMAENZAMU-LLVKDONJSA-N 298.412 0.666 0 40 CCAB O=c1c(Cl)c(Cl)cnn1[C@H]1CCS(=O)(=O)C1 4218263 OMIAKVZCMUVOLP-YFKPBYRVSA-N 283.136 0.910 0 40 CCAB O=C(O)/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2 6243427 BLUSDKSPPISLKM-ONEGZZNKSA-N 262.221 0.597 0 40 CCAB Cc1cc(C)n2nc(CC(=O)N3CCO[C@@H](C)C3)nc2n1 65609291 LSZQORQQIRHEKL-NSHDSACASA-N 289.339 0.531 0 40 CCAB O=C(COC(=O)c1ccc(O)cc1)NC[C@@H]1CCCO1 5694297 ZWMDMJVXLFVQFP-LBPRGKRZSA-N 279.292 0.844 0 40 CCAB Cc1nc(N2CCN(C)CC2)sc1C(=O)N(C)C 7781622 NFLAVTWHDOIRDB-UHFFFAOYSA-N 268.386 0.905 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)CN2CCCCCC2=O)CCO1 91293016 VHGXTQXVWPXJFO-LLVKDONJSA-N 298.339 0.091 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)[C@H]1CC(=O)N(C)C1 69350257 MHAXEKDGNNRZJA-ZJUUUORDSA-N 250.298 0.805 0 40 CCAB COC(=O)[C@@H](C)CN(C)c1cn[nH]c(=O)c1Cl 91486506 CTDQYFDVKBFAFD-LURJTMIESA-N 259.693 0.669 0 40 CCAB CNC(=O)[C@@H]1CCCN1Cc1nnnn1-c1ccccc1 69568872 PQOLHYVTEZPHAF-LBPRGKRZSA-N 286.339 0.373 0 40 CCAB O=C1CC[C@H](NC(=O)c2ccccc2Cl)C(=O)N1 82261090 JOJIRQFUDGAVQR-VIFPVBQESA-N 266.684 0.875 0 40 CCAB O=C(Nc1nnn[nH]1)C1=NO[C@H](c2ccccc2)C1 71796046 RNGXRHSRWYUDDR-VIFPVBQESA-N 258.241 0.656 0 40 CCAB Cc1nc(C)n(C[C@@H]2CN(CCn3cccn3)CCO2)n1 72253525 FQKGHGBXNVTKTO-AWEZNQCLSA-N 290.371 0.492 0 40 CCAB O=C(NC(CO)CO)[C@@H]1C[C@]12CCCc1ccccc12 97374806 IPILGHHTFJYXGU-HOCLYGCPSA-N 275.348 0.750 0 40 CCAB O=C(CCSc1ccc2nncn2n1)N1CCOCC1 94993090 MXZHOFHPKWVMPA-UHFFFAOYSA-N 293.352 0.465 0 40 CCAB Cc1nnsc1C(=O)N[C@@H]1CCC[C@@H]1C(=O)O 85322115 QWBJYNJICIHQKO-NKWVEPMBSA-N 255.299 0.830 0 40 CCAB NC(=O)[C@H]1C[C@H](O)CN1Cc1cccc(Br)c1 95957093 BCZDWCMNKFIEEJ-WDEREUQCSA-N 299.168 0.870 0 40 CCAB O=C(CCn1ccccc1=O)N[C@]1(C(=O)O)CCSC1 43509128 LDLPLJUHYDSGGZ-CYBMUJFWSA-N 296.348 0.315 0 40 CCAB COc1ccc([C@@]2(CCC(=O)O)NC(=O)NC2=O)cc1 71629059 LMXRVLVTZQMTKX-CYBMUJFWSA-N 278.264 0.595 0 40 CCAB O=C(O)c1ccc(Cl)c(S(=O)(=O)NCCCO)c1 35188469 VJFHAYNURKHLEZ-UHFFFAOYSA-N 293.728 0.699 0 40 CCAB O=Cc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 72206388 VKCDFTDPRRBOFB-UHFFFAOYSA-N 269.322 0.645 0 40 CCAB CCc1ccc(S(=O)(=O)NC[C@](C)(O)COC)s1 70644070 NHMIBALGXBGQRZ-NSHDSACASA-N 293.410 0.986 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@H](Oc2cnsn2)C1 675007980 ISOFEIVFEOTOFE-ZETCQYMHSA-N 283.313 0.136 0 40 CCAB COc1ccc(NC(=O)Cn2nc3ncccn3c2=O)cc1 70636497 OWZHMNALLADDRJ-UHFFFAOYSA-N 299.290 0.538 0 40 CCAB COCCS(=O)(=O)c1ccc(OCC(=O)O)c(F)c1 218304221 XAORWTQCTPPHOY-UHFFFAOYSA-N 292.284 0.709 0 40 CCAB CN(C)c1noc(CNC(=O)c2cc(C3CC3)[nH]n2)n1 193897744 BQNREBCECRHIHW-UHFFFAOYSA-N 276.300 0.666 0 40 CCAB COc1ccccc1C[C@H](C(=O)O)N1CCN(C)CC1 225146928 OUVIFEPGJZAOKK-CYBMUJFWSA-N 278.352 0.938 0 40 CCAB CCn1cc(CNc2ncnc3c2NC(=O)CN3)c(C)n1 41121506 CZUQFRMYVNBHAE-UHFFFAOYSA-N 287.327 0.978 0 40 CCAB C1C[C@H]2[C@@H](C1)NCCN2CCCN1CCOCC1 225715278 ORVCYWITVZBLMC-KGLIPLIRSA-N 253.390 0.535 0 40 CCAB COc1cccc(CCNC(=O)c2cn(C)nn2)c1 44442952 BOXRKSNHQNKIIP-UHFFFAOYSA-N 260.297 0.796 0 40 CCAB O=C(N[C@H]1CCc2n[nH]c(=O)cc2C1)c1ccco1 225785668 KXHJIDXQCRUPAI-VIFPVBQESA-N 259.265 0.650 0 40 CCAB COCCN1CCO[C@H]2CN(C(=O)c3ccccc3)C[C@H]21 96246455 XRFNERLCBIIIOI-CABCVRRESA-N 290.363 0.858 0 40 CCAB CCOC[C@]12CCCO[C@@H]1CCN(C(=O)CN(C)C)C2 96039435 HSAVIPQNBWKMQR-UKRRQHHQSA-N 284.400 0.982 0 40 CCAB O=C1OCc2cc(N3C[C@H](C(=O)O)CC3=O)ccc21 96343780 QVLHCANDTYUPMP-SSDOTTSWSA-N 261.233 0.795 0 40 CCAB O=C(C[C@]12COC[C@H]1CN(C1CCC1)C2)N1CCOCC1 96205978 GHWDPOUQYXRXAU-CJNGLKHVSA-N 294.395 0.736 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2ccnc(C)n2)[C@H]1O 257201505 AHXUFAVUJVVRFV-FBIMIBRVSA-N 251.286 0.053 0 40 CCAB COCCOc1cc(C(=O)NCCCC(=O)OC)ccn1 253473465 VESNIALRQSDWGA-UHFFFAOYSA-N 296.323 0.790 0 40 CCAB O=C(O)CNC(=O)COc1ccc2c(c1)C(=O)CC2 256027950 LKXKCCGLFPYCES-UHFFFAOYSA-N 263.249 0.395 0 40 CCAB CN1CC(=O)N(Cc2c3c(nn2C)CCCC3)C1=O 348993306 JCDXHIHRZMPGFS-UHFFFAOYSA-N 262.313 0.693 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)/C=C/c2cnc[nH]2)[C@H]1O 585290947 JFJZQRFLMGVXNI-SZXPGBEWSA-N 265.313 0.420 0 40 CCAB CCOc1ccc(NC(=O)C(=O)NCC2(CO)CC2)cc1 49030092 XSHOBPKUYNSJFN-UHFFFAOYSA-N 292.335 0.913 0 40 CCAB COC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1 53276044 KYRCITBXNOCHHZ-ONGXEEELSA-N 250.298 0.234 0 40 CCAB O=C([C@@H]1CCOC1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 503801763 AGICDNMCWQKTSV-AGIUHOORSA-N 288.351 0.408 0 40 CCAB O=C(N[C@H]1C[C@@H](CO)[C@H](O)C1)c1cc(C2CC2)on1 85469402 XPYBWRFAKBMCBI-ATZCPNFKSA-N 266.297 0.414 0 40 CCAB COc1cc(N2CCN(S(=O)(=O)C3CC3)CC2)ncn1 186171859 FHJIVAOYMWPBGZ-UHFFFAOYSA-N 298.368 0.099 0 40 CCAB C[C@@H]1CN([C@@H]2CCOC2=O)CCN1c1nccs1 89939419 JLFOIJFQLSWKCR-NXEZZACHSA-N 267.354 0.969 0 40 CCAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1 169694053 PKBOQYMJBKCFPT-ZWUHOBOKSA-N 285.299 0.800 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 4504501 RGRJYZJOCGIDHS-SNVBAGLBSA-N 299.348 0.621 0 40 CCAB CN(C)CCN[C@@H]1CCN(Cc2ccccc2F)C[C@H]1O 19582957 CPHONEXGHMIJDJ-HZPDHXFCSA-N 295.402 0.912 0 40 CCAB Cc1ncc(CO)c2c1O[C@@]1(C)C[C@H]2[C@@H](C(=O)O)C(=O)N1 1888921884 PZAAPACKIGKBNT-PWZJLYFZSA-N 292.291 0.295 0 40 CCAB Cc1ccc(O[C@@H]2CCN(C(=O)N3CCNC3=O)C2)nc1 238875074 NVKGJILGTUCPOY-LLVKDONJSA-N 290.323 0.988 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)CC3(O)CCC3)CC[C@H]2C1 1565553039 HZVPIRPQYHRDJK-UONOGXRCSA-N 296.411 0.861 0 40 CCAB COCc1cncc2c1CCN(C(=O)c1ncn(C)n1)C2 1565548102 RBLWTOYQFWHABF-UHFFFAOYSA-N 287.323 0.555 0 40 CCAB C[C@@H]1CC(=O)c2cnc(N3CCN(C=O)CC3)nc2C1 20101497 QTUQEVODQDHHPW-JTQLQIEISA-N 274.324 0.520 0 40 CCAB CC(=O)Nc1nonc1NC(=O)CSc1ncccn1 104856 PATJLUYWFGAVKA-UHFFFAOYSA-N 294.296 0.549 0 40 CCAB O=C(CNC(=O)[C@H]1CCCO1)NCc1ccco1 52568675 HWKCJRVIXMQYOM-SNVBAGLBSA-N 252.270 0.191 0 40 CCAB CCC[C@@H]1C[C@@](C)(C(=O)Cn2nc(O)ccc2=O)OC1=O 181053 OYHXDPMAFYHDNG-OTYXRUKQSA-N 294.307 0.640 0 40 CCAB COC(=O)CCNC(=O)c1cn(Cc2ccccc2)nn1 32990118 OODGBGRVGQQREW-UHFFFAOYSA-N 288.307 0.619 0 40 CCAB O=C(Cc1cc(F)ccc1F)NCc1n[nH]c(=O)[nH]1 78998513 SGDKVSZVJIQWTL-UHFFFAOYSA-N 268.223 0.235 0 40 CCAB CCN(CC(=O)NC(C)(C)C)C(=O)C1=NN(C)C(=O)CC1 21922053 AIDBZQROHCHHIX-UHFFFAOYSA-N 296.371 0.358 0 40 CCAB CN1CCN(c2ccc(NC(=O)c3cc[nH]n3)nc2)CC1 53745870 NHRBHCSDTKBBCG-UHFFFAOYSA-N 286.339 0.809 0 40 CCAB CC1(C)[C@H]2CC[C@]13CS(=O)(=O)N1O[C@@]13C(=O)O2 104289412 IBWARBOFSUICEE-HXZOXPKISA-N 259.283 0.005 0 40 CCAB Cc1nn(C)cc1[C@H](C)NC(=O)c1c(C(=O)O)cnn1C 12357949 NONZCXCFGYEKTI-ZETCQYMHSA-N 291.311 0.651 0 40 CCAB O=C(NCC(=O)N1CCC[C@H]1C(=O)O)c1cccc(F)c1 37435045 LYLORZYPZGDLJF-NSHDSACASA-N 294.282 0.631 0 40 CCAB O=C1CS(=O)(=O)CC(=O)N1c1ccc(Cl)cc1 1385803 UUJBHBUBCCPUEV-UHFFFAOYSA-N 273.697 0.628 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)c(Cl)c1 25367057 WMXRYXNTHZSRPX-UHFFFAOYSA-N 288.756 0.769 0 40 CCAB Cc1ccc(C(=O)NCC(=O)N2CCOCC2)s1 58015351 WTWRURSHZOEJAO-UHFFFAOYSA-N 268.338 0.645 0 40 CCAB C[C@H](N[C@H](C)Cn1cccn1)C(=O)N1CCOCC1 47944473 RWRDUVJIDOEWJO-NEPJUHHUSA-N 266.345 0.109 0 40 CCAB Cc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CC2)cn1 22474322 XSHBCHBMARZORB-SECBINFHSA-N 291.307 0.924 0 40 CCAB CCCCN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100716582 NDFHHBIZCGCWAK-COMAGPEQSA-N 251.282 0.653 0 40 CCAB COc1cc(CC(=O)OCC(N)=O)cc(OC)c1OC 3263544 RYXDOSDIDAORSW-UHFFFAOYSA-N 283.280 0.283 0 40 CCAB NC(=O)[C@H](Cc1ccccc1)NC(=O)COCC1CC1 58390562 KEPJZIWTNAENBL-ZDUSSCGKSA-N 276.336 0.626 0 40 CCAB Cc1noc(C)c1CN(C)[C@@H]1CCS(=O)(=O)C1 48214260 JOWFLNZZKQENPS-SNVBAGLBSA-N 258.343 0.910 0 40 CCAB CN1CCCN(CCCN)CCCN(C)CCN(C)CC1 68605113 SZTKGGAZNCGLOS-UHFFFAOYSA-N 299.507 0.226 0 40 CCAB C[C@@H]1COCCN1C(=O)c1cccc(C(=O)O)n1 36756952 UQRRSPIYRSXRTD-MRVPVSSYSA-N 250.254 0.641 0 40 CCAB CC(=O)N1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 25713049 IVLILDDLNLASMP-CQSZACIVSA-N 274.320 0.681 0 40 CCAB O=C(O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1COCCO1 36978219 NJCBUXXYHJONDZ-OLZOCXBDSA-N 291.303 0.440 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)no1 3321567 WELVARPULPANIE-UHFFFAOYSA-N 292.295 0.786 0 40 CCAB CCOC(=O)[C@@H]1CSCCN1c1ccc2nnnn2n1 12892486 BXOJLFNAEDMIFD-QMMMGPOBSA-N 294.340 0.004 0 40 CCAB Cc1ccc(F)cc1NC(=O)Cn1ccc(=O)[nH]c1=O 12805892 LDWWDHLXUAPEOK-UHFFFAOYSA-N 277.255 0.623 0 40 CCAB O=c1[nH]c(=O)n(S(=O)(=O)c2ccc(F)cc2)cc1F 3426811 PISOOARDNWUYDG-UHFFFAOYSA-N 288.231 0.052 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)n1 48968287 QWCBUYYSXCWDPY-WDEREUQCSA-N 276.340 0.790 0 40 CCAB CN(CC(=O)N1CCNC1=O)c1c(F)cccc1F 49333311 AFPDLFXRXMNJQP-UHFFFAOYSA-N 269.251 0.953 0 40 CCAB CCN1CCN(S(=O)(=O)N2CCCC[C@H]2C)CC1 65587495 DSDJGBJYNDSJJP-GFCCVEGCSA-N 275.418 0.743 0 40 CCAB COCCNC(=O)N1CCC[C@H]1[C@@H](O)C(F)(F)F 71913604 FDFOAODBJPNGLQ-JGVFFNPUSA-N 270.251 0.730 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)C[C@@H]2CCCO2)CCO1 91292645 UGULXMJXKQCZTL-VHSXEESVSA-N 257.286 0.258 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)[C@@H]2CCCOC2)CCO1 91292953 VHKZSVTURRZWHJ-NXEZZACHSA-N 257.286 0.115 0 40 CCAB COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1F 17636997 VOTPXWDZTHVSOA-VIFPVBQESA-N 287.312 0.751 0 40 CCAB NC(=O)CN1CCCN(C(=O)/C=C/c2cccs2)CC1 69702127 IXVSGQXQFOYIPI-SNAWJCMRSA-N 293.392 0.781 0 40 CCAB CN1CN(c2ccc3nnc(C(F)(F)F)n3n2)CC1=O 95467534 HZMQSNXAFDCGEA-UHFFFAOYSA-N 286.217 0.379 0 40 CCAB CN(Cc1ccccc1F)C(=O)[C@@H]1COCCN1 88357993 LXRQPHBUIUDEQN-LBPRGKRZSA-N 252.289 0.773 0 40 CCAB CNC(=O)[C@@H]1CCCN(C(=O)N[C@H](C)c2cnn(C)c2)C1 74475890 HBSXIMHXRCWVOK-GHMZBOCLSA-N 293.371 0.649 0 40 CCAB O=C(NCc1cc[nH]n1)N1CCN(c2ncccn2)CC1 89884838 NZJNCPDCLJLQLF-UHFFFAOYSA-N 287.327 0.232 0 40 CCAB CCNC(=O)CCN1CCC([C@H](O)c2nccn2C)CC1 89925145 FRWLPMJPDRCGRR-AWEZNQCLSA-N 294.399 0.692 0 40 CCAB C[C@@H](NCc1ccc(OCC(=O)O)cc1)C(=O)O 62716884 SWBIQQSRIWTKCT-MRVPVSSYSA-N 253.254 0.713 0 40 CCAB O=S(=O)(c1ccc2c(c1)CCC2)N1CCNCC1 34802284 XPBFJJXSHATUKG-UHFFFAOYSA-N 266.366 0.769 0 40 CCAB CC[C@@](NC(=O)c1cnccn1)(C(N)=O)C(C)C 182546610 HLCIPDHBUQCQSO-LBPRGKRZSA-N 250.302 0.497 0 40 CCAB C[S@@](=O)c1nncn1CC(=O)NCCC(C)(C)C 78995871 FNUFCGXBBXXEMZ-SFHVURJKSA-N 272.374 0.568 0 40 CCAB COCc1ccc(N)cc1C(=O)N1CCOCC1 72209219 OEELZMDWFZWPGD-UHFFFAOYSA-N 250.298 0.888 0 40 CCAB CC(C)N(CC(=O)c1nccs1)C(=O)[C@H](C)N 79436352 HKIUPWDONROLIK-QMMMGPOBSA-N 255.343 0.910 0 40 CCAB CC(C)(C)NC(=S)N[C@H]1CCS(=O)(=O)C1 40167496 NVSCNKFUNNQCBE-ZETCQYMHSA-N 250.389 0.436 0 40 CCAB C[C@@]1(C(=O)NCc2nc(-c3ccncc3)no2)CCCN1 195544163 MJZXKFBEKJQJOK-AWEZNQCLSA-N 287.323 0.890 0 40 CCAB C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 230318993 RJUXDYWRNZACOM-KNPMLCFXSA-N 285.299 0.882 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1 96057783 HZCGQFVXCXACCR-HBNTYKKESA-N 261.343 0.357 0 40 CCAB CC(=O)N1C[C@H](NC(=O)C2CC2)[C@@H]2OCCC[C@@H]21 96064568 SCAANIAIOOBGOP-SRVKXCTJSA-N 252.314 0.291 0 40 CCAB CC(C)(C)OC(=O)N1CCN(c2ncc(CN)cn2)CC1 95757106 VHQUWEPZINCGLX-UHFFFAOYSA-N 293.371 0.992 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(CN)CO 252515619 MFPVUQGGZJWBJX-TUAOUCFPSA-N 273.329 0.274 0 40 CCAB Cn1cccc(C(=O)N2CCC(n3ccnn3)CC2)c1=O 575608693 ZYORJILNVHMPJY-UHFFFAOYSA-N 287.323 0.454 0 40 CCAB Cn1ncc(C2CCC2)c1C(=O)NCCc1nc[nH]n1 585110280 MQFXNJIMKBGRBL-UHFFFAOYSA-N 274.328 0.778 0 40 CCAB CCCn1cc(N)c(C(=O)NCCCN(C)C)n1 685936777 XYNRUYOADZCEPH-UHFFFAOYSA-N 253.350 0.557 0 40 CCAB CC(=O)N1CCN(CCS(=O)(=O)c2ccccc2)CC1 48614151 VMXQYBGPWAIYLF-UHFFFAOYSA-N 296.392 0.624 0 40 CCAB CC(C)(CO)NC(=O)CN1CCN(c2ccccc2)C1=O 49026080 DZELCFXSDRDQBK-UHFFFAOYSA-N 291.351 0.816 0 40 CCAB CCNC(=O)NC(=O)CN(C)Cc1ccc(C)o1 16377516 BXFHTQPUSLUNEU-UHFFFAOYSA-N 253.302 0.866 0 40 CCAB COC[C@@H](C)NC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 65412846 YQRQXKWPZUIBAC-NEPJUHHUSA-N 291.351 0.581 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1 91303259 WSBWLMPIZPKXGD-NXEZZACHSA-N 290.385 0.935 0 40 CCAB in-vitro O=C(Nc1cnn([C@H]2CCOC2)c1)[C@@H]1CCOC1 96123199 JRXKDQPLFTZJOT-KOLCDFICSA-N 251.286 0.820 0 40 CCAB Cn1cnc(S(=O)(=O)N2C[C@@H]3CN(C4CC4)C[C@H]3C2)c1 585384212 UDXBQEVKXZSBSA-QWRGUYRKSA-N 296.396 0.135 0 40 CCAB CCN1OC2(CCN(Cc3cnn(C)c3)CC2)CC1=O 1549163170 ZYBJLHPZAZONSI-UHFFFAOYSA-N 278.356 0.939 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1ccc(O)cc1 5693861 BJFMNGQAPSJLAL-UHFFFAOYSA-N 264.237 0.101 0 40 CCAB Cn1cc(NC(=O)CN2CCC[C@@H](N3CCCC3)C2)cn1 19656119 NPUUIVDREROUIL-CQSZACIVSA-N 291.399 0.919 0 40 CCAB NC(=O)CSc1nnc2ccc(-c3ccco3)nn12 4376761 NZTSVBBEVNIFFP-UHFFFAOYSA-N 275.293 0.962 0 40 CCAB Cn1ccc2cc([C@@H](O)CNS(C)(=O)=O)ccc21 238818821 CCWDAHLCFIFMHL-LBPRGKRZSA-N 268.338 0.761 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc(C4CC4)c3F)C[C@H]12 1888890182 QZPRNGLASNIXGI-YUMQZZPRSA-N 276.271 0.202 0 40 CCAB Cc1nccnc1N1CCC(NS(=O)(=O)C2CC2)CC1 1889098732 ZVMASRCHFGGCMW-UHFFFAOYSA-N 296.396 0.836 0 40 CCAB CCOCC(=O)NCc1nnnn1-c1cccc(F)c1 10593273 BZNVUGUSFYPFAL-UHFFFAOYSA-N 279.275 0.454 0 40 CCAB CCc1ccccc1NC(=O)Cn1ccc(=O)n(C)c1=O 30720994 TWUWGIIRNQXPDH-UHFFFAOYSA-N 287.319 0.748 0 40 CCAB O=C(Nn1c(O)nc2ccsc2c1=O)c1csnn1 1775968824 MJVHWUPRUQHZBQ-UHFFFAOYSA-N 295.305 0.399 0 40 CCAB Cc1nnc(CN2CCN([C@H](C)C(=O)NC(C)C)CC2)o1 2086865452 XUTLSZUJXYAWBJ-LLVKDONJSA-N 295.387 0.409 0 40 CCAB CCC(=O)N1CCCN(C(=O)[C@@H](N)C(C)(C)C)CC1 40469155 DFMWQAILGICBBK-GFCCVEGCSA-N 269.389 0.831 0 40 CCAB CN1C(=O)N(C)[C@H]2[C@H]1NC(=O)N2C1CCCCC1 129083 JOOPIYAUHZWKQT-VHSXEESVSA-N 252.318 0.994 0 40 CCAB C[C@@H](NC(=O)Cn1cnnn1)c1cccc(-n2ccnc2)c1 76067566 ZFRQLCGXZRHBBZ-LLVKDONJSA-N 297.322 0.736 0 40 CCAB CCn1cc(NC(=O)c2c(Cl)cnn2C)c(C(N)=O)n1 2781375 WYRNHTFDYIBTQL-UHFFFAOYSA-N 296.718 0.641 0 40 CCAB CCc1nc(CNC(=O)[C@H]2COCCO2)cs1 78563963 JBZLJPJOBDDLOZ-SECBINFHSA-N 256.327 0.737 0 40 CCAB O=C(NC[C@H]1CCOC1)c1cnc2ccccn2c1=O 41369281 SISLBJGCEUTMRM-SNVBAGLBSA-N 273.292 0.461 0 40 CCAB CC(=O)O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O 22016679 NXEJETQVUQAKTO-LILFMRJWSA-N 260.242 0.158 0 40 CCAB in-vitro NS(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1 778538 ZMXAOHGIBOMIHZ-UHFFFAOYSA-N 278.293 0.376 0 40 CCAB CC(=O)NCCCC(=O)NCCCn1ccnc1 47339928 UISKDGFRDJJOBD-UHFFFAOYSA-N 252.318 0.306 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@H](CN)c2ccccc2)C1 61612107 XRSWFKHEIGWZFO-LSDHHAIUSA-N 289.379 0.856 0 40 CCAB O=C(C[C@H]1SC[C@@H](C(=O)O)NC1=O)Nc1ccccc1 9288342 AARHLHKWYZJOQL-VHSXEESVSA-N 294.332 0.700 0 40 CCAB Cc1ccc(C)c2c1NC(=O)/C2=C1\NC(=S)NC1=O 104827462 LXVOLJYLKVSPAA-NTMALXAHSA-N 273.317 0.971 0 40 CCAB C[C@@H]1CN([C@H](C)CNC(=O)CCn2cncn2)C[C@@H](C)O1 106560037 ZJUJSSNDXWHVQN-JHJVBQTASA-N 295.387 0.282 0 40 CCAB NC(=S)CN1C(=O)c2ccccc2S1(=O)=O 3289526 JQCLLCFZVGSPRI-UHFFFAOYSA-N 256.308 0.117 0 40 CCAB C[C@@H]1CCC[C@@H](C(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)C1 106916488 IDZAYEVXNKONDH-RULNRJAQSA-N 279.340 0.623 0 40 CCAB CCCCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)CC)C1=O 48272930 UJWVGVOEDZJBPM-VIFPVBQESA-N 283.328 0.492 0 40 CCAB CCCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1 10041204 JEWUJDQMCIFGKA-JTQLQIEISA-N 270.354 0.880 0 40 CCAB O=C1NC(=O)[C@@H](CC(=O)N(Cc2ccco2)C2CC2)N1 44710577 KXDKXCFQAHYTKG-SNVBAGLBSA-N 277.280 0.369 0 40 CCAB NC(=O)NC(=O)CSc1nnc(-c2ccco2)o1 3376545 VVCQKDWZDLQEER-UHFFFAOYSA-N 268.254 0.617 0 40 CCAB Cc1ccc(/C=C/C(=O)N[C@H]2CCS(=O)(=O)C2)o1 44871468 NGZNGYGXRHAJLI-YEZKRMTDSA-N 269.322 0.905 0 40 CCAB COC[C@H](C)N(C)Cc1cc(=O)n2nc(C)sc2n1 48578127 IRDIONZHIWCABC-QMMMGPOBSA-N 282.369 0.926 0 40 CCAB CN(C)C(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3 12900155 AZVPBZGNGYYLQW-UHFFFAOYSA-N 287.319 0.810 0 40 CCAB biogenic COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](CCO)O2 12950821 RXTDQQRSIGYVNU-NSHDSACASA-N 265.265 0.484 0 40 CCAB O=C1CN([C@@H](C(=O)NC2CC2)c2ccccc2)CCN1 38371958 FNIUCGZWNQEKAY-CQSZACIVSA-N 273.336 0.438 0 40 CCAB Cc1nnnn1-c1cccc(NC(=O)c2ccnn2C)c1 63475591 GCUVVENUHMDMBL-UHFFFAOYSA-N 283.295 0.957 0 40 CCAB CC(C)NC(=O)CN1CCN(Cn2cc(Cl)cn2)CC1 49319921 VTSBRRGKAPEEBF-UHFFFAOYSA-N 299.806 0.636 0 40 CCAB C[C@@H]1C[C@@H]1CNC(=O)NCc1ccc(S(N)(=O)=O)cc1 65440267 GLQGQTIDTXIXJI-MWLCHTKSSA-N 297.380 0.789 0 40 CCAB Cn1c(=O)n(CCO)c(=O)c2ccc(C(F)(F)F)nc21 65553257 NHGLRASTQOLGBJ-UHFFFAOYSA-N 289.213 0.106 0 40 CCAB Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccco1 5335978 CRPUHZCYWAKRMQ-UHFFFAOYSA-N 293.352 0.966 0 40 CCAB CCCc1cc(C(=O)N2CCN(C(C)=O)CC2)[nH]n1 29511530 SRUWFXGIRCTKTN-UHFFFAOYSA-N 264.329 0.667 0 40 CCAB COCCNC(=O)[C@@H]1CC(c2ccccc2O)=NO1 4505209 VEQGDAFETOAODN-LBPRGKRZSA-N 264.281 0.648 0 40 CCAB NS(=O)(=O)[C@@H]1CCCN(Cc2ccccc2)C1 14248157 PSSSWGGSQLFMFQ-GFCCVEGCSA-N 254.355 0.940 0 40 CCAB CCOC(=O)c1cn[nH]c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C 71279601 HNAVBDHTSDKGNH-JGVFFNPUSA-N 295.295 0.882 0 40 CCAB CS(=O)(=O)CCCN1CCC[C@@H]1Cn1cncn1 71875185 CUPGDLOHDVVUTA-LLVKDONJSA-N 272.374 0.177 0 40 CCAB CN1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1 71820805 BMPGIQZZORSDTN-UHFFFAOYSA-N 262.309 0.732 0 40 CCAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC1 16445208 IAOUIXDLCCILQW-JTQLQIEISA-N 297.380 0.757 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CCCn2cccn2)CC1 70006352 QIZFLDWBLWCMCR-CQSZACIVSA-N 294.399 0.578 0 40 CCAB CC1(C)CCC[C@@]2(C1)NC(=O)N(CC(=O)O)C2=O 82163869 CKNCQSUDJFYQAC-LBPRGKRZSA-N 254.286 0.962 0 40 CCAB CC[C@H]1CO[C@H](C)CN1C(=O)C(=O)Nc1cc(C)on1 96998655 MAPXIEUENLUIKL-ZJUUUORDSA-N 281.312 0.947 0 40 CCAB C[C@H](C1CC1)N(C)S(=O)(=O)N1CCN2CCC[C@@H]2C1 72277724 KHNVWIXDRZWXDQ-DGCLKSJQSA-N 287.429 0.742 0 40 CCAB O=C1CNC(=O)N1Cc1ccc(OCC2CC2)nc1 97232028 CWMCAIDYHHKJII-UHFFFAOYSA-N 261.281 0.922 0 40 CCAB CO[C@@H](C)C(=O)NC[C@@H](O)CN1CCC(C)CC1 84699879 KFWWDFYMABQIGW-NWDGAFQWSA-N 258.362 0.230 0 40 CCAB CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)c2ccco2)O1 95984357 COBNMCRTNDYDDR-KOLCDFICSA-N 266.297 0.645 0 40 CCAB CN1CCC[C@H]1C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 75603835 ZHPGYPKZLMATAX-UONOGXRCSA-N 297.443 0.632 0 40 CCAB Nc1cc(-c2ccco2)nn(CC(=O)N2CCCC2)c1=O 72398192 NPOWHJCNBKERQO-UHFFFAOYSA-N 288.307 0.708 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)[C@H]1CCCN(C(N)=O)C1 42501100 IMWBCQFSJYIPBO-QWRGUYRKSA-N 279.344 0.179 0 40 CCAB CS(=O)(=O)NCC[C@@H]1CCCN(c2cnccn2)C1 72368904 DMQPRRXSECCWHA-NSHDSACASA-N 284.385 0.632 0 40 CCAB Cn1ccc(C(=O)N2CCCC[C@@H]2CC(=O)O)cc1=O 38026565 VIVSJTMOXCVSCH-LLVKDONJSA-N 278.308 0.855 0 40 CCAB in-vitro COc1c(F)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 38352417 WJGKQOLBCQGWAL-UHFFFAOYSA-N 283.234 0.499 0 40 CCAB CN(C)c1ncc(NC(=O)COc2ncccn2)cn1 224245374 CULOASXCVOBXFL-UHFFFAOYSA-N 274.284 0.350 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@@H]1CC(=O)N(C(C)C)C1 46217929 AZGJVFBIHCGTGC-SECBINFHSA-N 270.329 0.311 0 40 CCAB CCOC(=O)[C@H]1CN(c2ccccc2F)C(=O)C(=O)N1 225794492 UUXPQDRTIJRNGA-SECBINFHSA-N 280.255 0.220 0 40 CCAB CN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2ccnnc2)C1 96040665 MTTFIYJGRSJFEK-XQQFMLRXSA-N 276.340 0.316 0 40 CCAB NC(=O)N1CC[C@@]2(CCN(Cc3ccccn3)C2=O)C1 96159499 PGFMDSRMSSVCMI-AWEZNQCLSA-N 274.324 0.585 0 40 CCAB c1nc2n(c1CN1CCOCC1)CCN(CC1CC1)CC2 96196915 CLAURQTWWRGEHM-UHFFFAOYSA-N 290.411 0.983 0 40 CCAB O=C(N1CCOCC1)[C@@]12CCO[C@@H]1CCN(C1CCC1)C2 96038726 JRFRHBIKMWARDM-GDBMZVCRSA-N 294.395 0.879 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](C(N)=S)[C@H]1c1ccc2c(c1)OCO2 242687450 UGJGBLMEADAZDF-VWYCJHECSA-N 299.373 0.828 0 40 CCAB COc1ccc(C)cc1CN1CCN(S(N)(=O)=O)CC1 42634229 FNJHKOAZJGGQOV-UHFFFAOYSA-N 299.396 0.325 0 40 CCAB COC(=O)[C@H](C)N1CCC(CN2CCOCC2)CC1 51959204 KYHWYZLPLWBQJF-LBPRGKRZSA-N 270.373 0.592 0 40 CCAB CO[C@H]1CN(S(=O)(=O)N(C)C)CC[C@@]12CCCO2 257220900 DMSKKRWDHNPKPT-QWRGUYRKSA-N 278.374 0.063 0 40 CCAB CN(C)S(=O)(=O)N(C)[C@H]1CCCN(c2ccccn2)C1 257269418 MPWIQNFPGWSCFH-LBPRGKRZSA-N 298.412 0.789 0 40 CCAB O=C(NCCO)NCc1ccc(-n2cccn2)cc1 42873306 WQUQQRBXDJHALD-UHFFFAOYSA-N 260.297 0.664 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)CO 252517052 ZDPQEINZCNRYAS-IJLUTSLNSA-N 255.339 0.277 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1coc(C)n1 585288309 UVQLRJOIMGXWLL-UTUOFQBUSA-N 284.312 0.484 0 40 CCAB C[C@@H]1C[C@@H](N2CCN(C(=O)c3ccco3)CC2)C(=O)O1 48425077 OXMONZRJBLKCCO-GHMZBOCLSA-N 278.308 0.741 0 40 CCAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC[C@H](O)C1 57406298 HOZOACZUEZTPNI-QWHCGFSZSA-N 291.351 0.640 0 40 CCAB COC[C@@]1(C)NC(=O)N(CC(=O)N2CCC(C)CC2)C1=O 66084029 PHFNJPDKHOBBTA-CQSZACIVSA-N 297.355 0.202 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCc2ccco2)N1 75171156 LYSCHPFYTMPALK-VIFPVBQESA-N 254.311 0.518 0 40 CCAB CCn1c(=O)[nH]c2c(C(N)=O)nc(-c3ccco3)nc21 72373496 OPNYHADBLIGHQP-UHFFFAOYSA-N 273.252 0.498 0 40 CCAB Cc1ocnc1C(=O)O[C@H](C)CN1CCOCC1 97107119 NKBAWJRHXBDHOL-SECBINFHSA-N 254.286 0.861 0 40 CCAB Cc1nccc(N2CCN(c3nccc(N(C)C)n3)CC2)n1 302181544 ZVDRRDSTRYCOLZ-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB CC(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1 1615162174 TYHNHNOHLXWBKC-UONOGXRCSA-N 273.373 0.928 0 40 CCAB O=C1CO[C@H]2CN(C3COC3)C[C@@H]2N1Cc1ccccc1 1615155145 KAXIINQEHUUQLY-GJZGRUSLSA-N 288.347 0.497 0 40 CCAB CC(C)N[C@@]1(N(C)C)N=C(N(C)C)N=C(N(C)C)O1 19327990 OOMMAJGEAJFYPR-LBPRGKRZSA-N 270.381 0.023 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2cc(C3CC3)ncn2)CCO1 1889070780 LBELKKHUSXZDGU-ZDUSSCGKSA-N 288.351 0.838 0 40 CCAB O=C(O)CNC(=O)CNC(=O)c1cc2ccccc2[nH]1 12898013 WIXDNVYSPUZNNF-UHFFFAOYSA-N 275.264 0.099 0 40 CCAB biogenic CC[C@@H](C)[C@H](NC(=O)CSCCOC)C(=O)O 36975290 MAJGYTGGKZCNFG-SCZZXKLOSA-N 263.359 0.982 0 40 CCAB CN1CCO[C@@H]2CN(CCCN3CCCCC3)C[C@H]21 253370232 OAMIZOBROSSKDV-HUUCEWRRSA-N 267.417 0.877 0 40 CCAB CCCCNC(=O)[C@H]1CCCCN1S(C)(=O)=O 29514028 SGEJLFKWVOVCHH-SNVBAGLBSA-N 262.375 0.717 0 40 CCAB CO[C@H]1CN(C2CCN(C(C)=O)CC2)C[C@@]12CCCO2 2037849964 WZUJTIRUHVVVEX-GJZGRUSLSA-N 282.384 0.877 0 40 CCAB C[C@@](O)(CNS(=O)(=O)c1cccnc1)Cc1ccco1 206617595 FKYHOESHGMIHAH-ZDUSSCGKSA-N 296.348 0.947 0 40 CCAB CCN(CC)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101419651 PSOBHKDMEWJCBK-UKJIMTQDSA-N 276.336 0.662 0 40 CCAB Cc1ccc(S(=O)(=O)C[C@H](O)CN2CCCC2=O)cc1 74866 RNNIWFNKQRKRJA-GFCCVEGCSA-N 297.376 0.752 0 40 CCAB Cc1nc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)no1 72304732 ZCIQHOXQAQYHEL-UHFFFAOYSA-N 285.263 0.545 0 40 CCAB Cc1ccc(OCC(=O)OCC(=O)NC(N)=O)cc1C 2655865 URMHLMCXADZTGN-UHFFFAOYSA-N 280.280 0.420 0 40 CCAB Cc1cc(CN2CCc3nn(C)c(=O)cc3C2)on1 76064751 HZYBSOJGQDVCEO-UHFFFAOYSA-N 260.297 0.635 0 40 CCAB CCOC(=O)[C@@H](COC)[C@H](C(=O)CC)C(=O)OCC 1707727 PZTGQENGIHOALM-GXSJLCMTSA-N 274.313 0.971 0 40 CCAB Nc1nc(N)c2c(n1)C(=O)N(Cc1ccccc1)C2 1723542 XHVHQBJPFWJEJB-UHFFFAOYSA-N 255.281 0.797 0 40 CCAB C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NC(N)=O 3520937 QXHPJTDEORWYIV-LURJTMIESA-N 280.236 0.156 0 40 CCAB O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1cnccn1 22142429 QEIPCTNYHNAOQU-LLVKDONJSA-N 287.275 0.608 0 40 CCAB C[C@H]1CN(C(=O)NCCc2cnn(C)c2)C[C@H](C)O1 46995066 QOAVJVBESKGVCW-QWRGUYRKSA-N 266.345 0.781 0 40 CCAB CCONC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 22874191 LYOPDCSAPMLLRI-GUBZILKMSA-N 266.297 0.394 0 40 CCAB Cc1nnc(CN2C(=O)NC3(CCCC3)C2=O)o1 8190178 JZEISVWJOQGFKK-UHFFFAOYSA-N 250.258 0.743 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CCC[C@H](C(=O)O)C1 37436250 KKGZEDOCEYWRES-NSHDSACASA-N 279.340 0.903 0 40 CCAB O=C1c2ccccc2C(=O)N1CN1CCC[C@H](O)C1 23623725 IFKKKEPNLLTTNE-JTQLQIEISA-N 260.293 0.697 0 40 CCAB CC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1 54534065 UVMLNFRMZNFLMU-SECBINFHSA-N 257.315 0.510 0 40 CCAB CC(=O)Nc1nc(O)c2sc(NC(C)=O)nc2n1 22056553 XXFOPDRLCKTSEM-UHFFFAOYSA-N 267.270 0.709 0 40 CCAB in-vitro O=C(CNCCCN1CCOCC1)NCC1CCCCC1 35124828 JKDFCLYNXPJLRR-UHFFFAOYSA-N 297.443 0.995 0 40 CCAB C[C@@H](NC(=O)[C@@H](C)N1CCNC(=O)C1)c1ccccc1 57386093 SDTBJNTYXJWQFU-VXGBXAGGSA-N 275.352 0.684 0 40 CCAB COc1ncccc1NC(=O)N1CCC(C(N)=O)CC1 48278918 QGBAYWGBPWTWGD-UHFFFAOYSA-N 278.312 0.819 0 40 CCAB O=C(CCn1cc(Cl)cn1)N[C@H]1CCS(=O)(=O)C1 27968944 ZUQUADLVKWUFSY-VIFPVBQESA-N 291.760 0.230 0 40 CCAB CCOC1=CN(c2ccncn2)NCC([N+](=O)[O-])=C1 28294498 BYHNVKDHHDVUPG-UHFFFAOYSA-N 263.257 0.840 0 40 CCAB Cc1ccc(NC(=O)C[C@@H](NCCO)C(=O)O)cc1 4279941 NEIMZQJTPOAGBQ-LLVKDONJSA-N 266.297 0.359 0 40 CCAB CCNc1nc(NCC)nc(N2N=C(C)CC2=O)n1 4474078 JTYWXUYPASVTQX-UHFFFAOYSA-N 263.305 0.848 0 40 CCAB CC[C@H](C)[C@@H](CO)NC(=O)C(=O)N[C@@H](CO)[C@@H](C)CC 4996424 LPWFXIFNLFUAHS-FIQHERPVSA-N 288.388 0.033 0 40 CCAB CC[C@@H]1CN(C(=O)CN[C@@H](C)Cn2cc(C)cn2)CCO1 69819948 MRUWDMGOHHDDNN-UONOGXRCSA-N 294.399 0.807 0 40 CCAB CC[C@H]1CN(CCn2cncn2)CCN1CCOC 69842247 AVRXCSAOFGBKDK-ZDUSSCGKSA-N 267.377 0.321 0 40 CCAB Cc1ccccc1-n1nnnc1SCCC(N)=O 7197491 PVVYMHOAJYCPTJ-UHFFFAOYSA-N 263.326 0.938 0 40 CCAB Cc1cc(F)ccc1CCNC(=O)[C@@H]1C[C@@H](O)CN1 94956127 AEKAVOHWUBCTKW-OLZOCXBDSA-N 266.316 0.516 0 40 CCAB COCc1nn(CC(=O)Nc2cccc(C)c2)c(=O)o1 95413964 NJAYOCBXKVRYAD-UHFFFAOYSA-N 277.280 0.930 0 40 CCAB C[C@@H]1C[C@@H](C)CN(Cc2cc(=O)n(C)c(=O)n2C)C1 9881879 SGARLIAPKXGNBI-GHMZBOCLSA-N 265.357 0.562 0 40 CCAB Cc1cc(NC(=O)N[C@]2(C)CCS(=O)(=O)C2)no1 84120071 XTKFELPLIVJRNB-SNVBAGLBSA-N 273.314 0.682 0 40 CCAB CN(C)c1ccc(C(=O)N[C@@H]2CCc3nccn3C2)nn1 72242385 XGTAVXRTIKGHRU-SNVBAGLBSA-N 286.339 0.484 0 40 CCAB O=C(NC1CC1)C(=O)N[C@@H]1CCC[C@H]1n1ccnc1 72290254 VENJFMVVRIDNDT-GHMZBOCLSA-N 262.313 0.372 0 40 CCAB NS(=O)(=O)CCN1CC[C@@H](c2ccc(F)cc2)C1 89783370 HRSZNYOHNYVSED-LLVKDONJSA-N 272.345 0.904 0 40 CCAB CCCC(=O)N1CCC[C@H](C(=O)NCC[C@H](C)O)C1 89949360 APRHCPOXMVVKAF-RYUDHWBXSA-N 270.373 0.912 0 40 CCAB C[C@@H]1[C@@H]2CCCN2CCN1c1nc(N)nc2[nH]ncc12 32577778 PEYIWMUFKDYMMY-SCZZXKLOSA-N 273.344 0.608 0 40 CCAB CCOCCCNC(=O)C(=O)NCCCOC(C)C 409259661 CDJVLWLRWUEHHW-UHFFFAOYSA-N 274.361 0.461 0 40 CCAB Cc1cccc(S(=O)(=O)N2CC[C@H]3CNC[C@H]32)c1 36265720 LEVSFDGBRMHSRE-WCQYABFASA-N 266.366 0.977 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NC[C@@H](C)c1ccccc1 408708213 VWUHPZNIKMIIOQ-YPMHNXCESA-N 278.352 0.793 0 40 CCAB CCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1 408709420 SNNLOISRCGTLHM-UHFFFAOYSA-N 275.308 0.653 0 40 CCAB CCN(C[C@@H]1CCCCN1C(=O)[C@H](C)N)C(C)=O 79417635 ARVOQQDAAFJHFV-JQWIXIFHSA-N 255.362 0.583 0 40 CCAB Cc1noc(C)c1CNC[C@H]1CCS(=O)(=O)C1 37982689 BFFJDCDMKQCOMQ-SNVBAGLBSA-N 258.343 0.816 0 40 CCAB Cc1cc(C(=O)N[C@]2(C(=O)O)CCSC2)on1 43508579 WRNXWANMBHOASO-SNVBAGLBSA-N 256.283 0.673 0 40 CCAB COC[C@]1(CN)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218013202 DWMANUWJDSFGGD-FRRDWIJNSA-N 269.366 0.789 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccccc1O 217415055 GVLKYQXLIOABSH-IONNQARKSA-N 284.362 0.252 0 40 CCAB C[C@H]1C[C@H](NS(N)(=O)=O)CCN1Cc1ccccc1 80275877 UDNYGHPUBAXJLE-WCQYABFASA-N 283.397 0.833 0 40 CCAB O=C1COC2(CCNCC2)CN1CC(F)(F)F 96531546 TWLVMWZUUXVTKR-UHFFFAOYSA-N 252.236 0.530 0 40 CCAB COC(=O)c1cnc(Cl)c(S(N)(=O)=O)c1 95883921 KKYBZFKLUIEGNL-UHFFFAOYSA-N 250.663 0.169 0 40 CCAB O=C(C[C@@H]1COC[C@H]2CNC[C@@H]12)NCCc1ccncc1 96040874 FUCZBLCQKNSCBT-KFWWJZLASA-N 289.379 0.612 0 40 CCAB Cn1cc(C(=O)N2CC[C@@H](Oc3ccncc3)C2)nn1 245053551 OZRXXDYKMLWCMP-LLVKDONJSA-N 273.296 0.504 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc2c(c1)OCO2 242701955 WUYKPGAIHJVSNS-MXWKQRLJSA-N 255.295 0.253 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccc(C)cc2)C1 257234495 GTUCFQHLBDQING-CQSZACIVSA-N 289.379 0.745 0 40 CCAB Cc1ccc(C[C@@H]2COCCN(S(C)(=O)=O)C2)nc1 257200687 AEMVSDNDQIMBRC-LBPRGKRZSA-N 284.381 0.841 0 40 CCAB CN1CCN(C(=O)CCOc2ccccc2)[C@@H](C(N)=O)C1 257263908 LRYWRGGIUQMPNL-CYBMUJFWSA-N 291.351 0.083 0 40 CCAB CO[C@H]1CCN(C(=O)c2cnn(C)c2)C[C@@]12CCCO2 257247436 IZAGNNJJVYCEQK-JSGCOSHPSA-N 279.340 0.830 0 40 CCAB C[C@H]1CC[C@@H](CCC(=O)N2CCC(O)(C(=O)O)CC2)O1 262738101 IYGQNQARWSKTTQ-QWRGUYRKSA-N 285.340 0.772 0 40 CCAB CN1C[C@@H](CO)CC12CN(C(=O)C1=CCCC1)C2 585094003 XUAFHUYQQJTWFR-NSHDSACASA-N 250.342 0.622 0 40 CCAB CN(C)CCCNC(=O)c1c(N)cnn1CC(F)(F)F 685936017 AECNGGOIQUFPLG-UHFFFAOYSA-N 293.293 0.709 0 40 CCAB O=C([C@H]1CCOC1)N1CCN(c2nccs2)C(=O)C1 1565521816 BMLZYHHFQLXKFZ-VIFPVBQESA-N 281.337 0.355 0 40 CCAB O=C(Nc1cnn(C2CCOCC2)c1)c1c[nH]c(=O)[nH]1 96384200 RCVFNWXQMQWBEQ-UHFFFAOYSA-N 277.284 0.503 0 40 CCAB CC[C@H](O)[C@H]1CCCCN1C[C@@H](O)CN1CCCC1=O 195530865 XWWGBUFRGDHLSK-MCIONIFRSA-N 284.400 0.595 0 40 CCAB O=C(O)C1CCN(C(=O)c2ccc[nH]c2=O)CC1 19435702 DTOWJCVNEFBLBC-UHFFFAOYSA-N 250.254 0.312 0 40 CCAB COc1ccc(C(=O)NC[C@]2(O)CCOC2)cc1F 229681683 VDCPODGLBYNVEK-CYBMUJFWSA-N 269.272 0.716 0 40 CCAB COc1ccc(CC(=O)O[C@H](C)C(N)=O)cc1OC 5666295 FAWGFCMOUPVQBJ-MRVPVSSYSA-N 267.281 0.663 0 40 CCAB CCCCNC(=O)COC(=O)c1ccc(=O)n(CCC)n1 12985200 QOQFWMYHQFDXDT-UHFFFAOYSA-N 295.339 0.726 0 40 CCAB CC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 14825018 OYOQKMOWUDVWCR-NWDGAFQWSA-N 280.324 0.487 0 40 CCAB endogenous,in-man CC1(CNC(=O)C[C@@]2(C)C(=O)N=C3C=CC=CN32)COC1 19655585 DQSBKSMXTHBSJO-HNNXBMFYSA-N 289.335 0.612 0 40 CCAB COC[C@H](C)N1CCN(C(=O)[C@@H](N)C(C)C)CC1 167649895 ZBCWFYODARPEGM-RYUDHWBXSA-N 257.378 0.149 0 40 CCAB Cn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 1888843358 RUFSFRWTFSBTCF-VXGBXAGGSA-N 298.350 0.419 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc4ccccc34)C[C@H]12 1888913569 KAZCYPDLJWJRSL-UWVGGRQHSA-N 268.276 0.339 0 40 CCAB CCCn1nnnc1CN1C(=O)N[C@@]2(CCSC2)C1=O 27490686 NPYGSRAZEBTOQS-LLVKDONJSA-N 296.356 0.011 0 40 CCAB CO[C@H]1CN(C2CCN(C)CC2)C[C@@]12CCCO2 2037849888 BQKBDQWIOXNJRC-KBPBESRZSA-N 254.374 0.960 0 40 CCAB O=C(NC1CCC1)[C@H]1C[C@]12CCN(C(=O)c1cc[nH]n1)C2 1565549879 HSSTXKHDGGGFAD-ABAIWWIYSA-N 288.351 0.931 0 40 CCAB COCC[C@H]1CO[C@]2(CCN(C(=O)C3CC(O)C3)C2)C1 1565553961 IBGFMJNCGYAPPR-XZNOPERXSA-N 283.368 0.801 0 40 CCAB CCn1nnc2c(=O)n(Cc3ccccn3)cnc21 13531644 UXVJWHYKGSEFQW-UHFFFAOYSA-N 256.269 0.451 0 40 CCAB O=C(CS(=O)(=O)Cc1ccccc1)N1CCOCC1 1725620 KQGYUJZLKGSELN-UHFFFAOYSA-N 283.349 0.460 0 40 CCAB CC(C)CNC(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O 30343090 REWFVGVWPQTIIQ-AWEZNQCLSA-N 293.323 0.819 0 40 CCAB Cc1cccc(N2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)c1 20434238 SDYGQTVPRHDREO-GJZGRUSLSA-N 289.379 0.366 0 40 CCAB COCCCNC(=O)C(=O)[C@H]1C(=O)Nc2ccccc21 101815154 FASVQPQIVXUOIJ-NSHDSACASA-N 276.292 0.444 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@H](N(C)C)C2)n(C)n1 78642912 ZCDBPNYWKLUNAR-LBPRGKRZSA-N 279.388 0.693 0 40 CCAB C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@@H]1N(C)C 78894797 DJMFIKGMBSDJGG-AGIUHOORSA-N 270.373 0.591 0 40 CCAB Cc1noc(C)c1C(=O)NCCCN(C)S(C)(=O)=O 41422785 YYWKSTZGNBIGRF-UHFFFAOYSA-N 289.357 0.303 0 40 CCAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(N)=O)C1=O 6108359 UFPYSPPFFVTVDJ-OAHLLOKOSA-N 287.319 0.428 0 40 CCAB C/C=C1\C(=O)O[C@]23C=C[C@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43 8649680 VFXXNAVZODKBIW-HTZFUCMQSA-N 290.271 0.843 0 40 CCAB CCc1nnc2n1CCN(C(=O)[C@@H](C)SC)C2 69484950 GMZXEVXEUBYANU-MRVPVSSYSA-N 254.359 0.934 0 40 CCAB C[C@H]1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CCO1 54133246 AWPVVVHCEOXYEM-QMMMGPOBSA-N 289.291 0.077 0 40 CCAB COC(=O)CCn1c(=O)cc(C)c2c(C)n(C)nc21 12397881 CYPUZQXJAFBLGI-UHFFFAOYSA-N 263.297 0.915 0 40 CCAB O=C(C[C@@H]1NC(=O)NC1=O)N[C@@H]1CCOc2ccccc21 42814450 ZWEZLWLDOUWPBV-ZJUUUORDSA-N 289.291 0.225 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)NC1CCCCC1 1388394 LCWJHVLUOWBWNJ-MNOVXSKESA-N 270.329 0.637 0 40 CCAB CN(CC(=O)NCCCO)C(=O)c1cccs1 35206037 AEQUMINXHNPSEP-UHFFFAOYSA-N 256.327 0.319 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccn(C2CCCC2)n1 28575306 POYHXDCKKFVRTO-SNVBAGLBSA-N 297.380 0.915 0 40 CCAB CS(=O)(=O)c1cccc(S(=O)(=O)NCC2CC2)c1 44327659 ZYTXLAMYQWYYCM-UHFFFAOYSA-N 289.378 0.778 0 40 CCAB COC(=O)[C@@H]1CNC(CNC(=O)OCc2ccccc2)=N1 21986605 RZTHEMOWHQHWKD-NSHDSACASA-N 291.307 0.456 0 40 CCAB O=C(NC1CC1)[C@@H]1CCCN1C(=O)c1ccccn1 44874020 RNGIPDSGDRWWER-LBPRGKRZSA-N 259.309 0.965 0 40 CCAB O=C(Cn1cnc2ccccc21)O[C@@H]1CCOC1=O 12658980 YRMPBISOOYFGME-LLVKDONJSA-N 260.249 0.895 0 40 CCAB O=C(O)[C@H]1CCN(S(=O)(=O)c2ccccc2)C1 62119722 JVDVDNNZPHRWQF-VIFPVBQESA-N 255.295 0.782 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)CC(C)C)CC1 69739956 CWIHTZNOWIIWNN-CYBMUJFWSA-N 272.389 0.574 0 40 CCAB C[C@@H]1CN(C(=O)NCCCn2cncn2)CCO1 65586973 HERNKFBVIRZWDZ-SNVBAGLBSA-N 253.306 0.099 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N(C)Cc1cnn(C)c1 6527360 NMOQCUATGPZIBP-UHFFFAOYSA-N 283.357 0.283 0 40 CCAB Cn1c(O)cc(C(=O)Nc2ccccc2F)nc1=O 5626177 FVHHJXGGIYYPCZ-UHFFFAOYSA-N 263.228 0.877 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2ncccn2n1 8877190 ZWIDRWZXEPTKDW-ZETCQYMHSA-N 294.340 0.451 0 40 CCAB C[C@@](O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O 80208829 FVBSIABDRNWLLI-SECBINFHSA-N 265.187 0.703 0 40 CCAB CC/C=C(\C)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 96166206 CANTVLHFFXFHEZ-CDCCAWJDSA-N 274.386 0.883 0 40 CCAB CNC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 16277620 MPVUPPNESBEYAI-UHFFFAOYSA-N 251.217 0.388 0 40 CCAB NNc1nc2ccsc2c(=O)n1CCN1CCCC1 71289403 JEDIHALAZICVMW-UHFFFAOYSA-N 279.369 0.839 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N1CCO[C@H](CC(=O)O)C1 91292600 UVQUMSFVGBONEJ-SNVBAGLBSA-N 281.312 0.271 0 40 CCAB CC(=O)[C@H](C)NC(=O)CN1C(=O)c2ccccc2C1=O 9193553 KOYOHIIMXOZEPK-QMMMGPOBSA-N 274.276 0.376 0 40 CCAB CC(C)(C)NC(=O)COc1ccccc1P(=O)(O)O 9576598 QEHIDVATTFDAHG-UHFFFAOYSA-N 287.252 0.783 0 40 CCAB O=C(NCCN1CCOCC1)N1CCCC[C@H]1CCO 95461046 APJJOCJGLZSSIE-ZDUSSCGKSA-N 285.388 0.265 0 40 CCAB CCn1cc(C(=O)N2CCC[C@@H](C(=O)O)C2)cn1 95969509 XFKKIDKXDWCREQ-SECBINFHSA-N 251.286 0.840 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCN(CCNC(=O)C2CCC2)CC1 95953594 RUEZAZARMLKNKY-TZMCWYRMSA-N 293.411 0.703 0 40 CCAB COc1ccc(CS(=O)(=O)c2nc[nH]n2)cc1F 86169575 OCXUZUOWBVSRJH-UHFFFAOYSA-N 271.273 0.926 0 40 CCAB Cc1cc(OC[C@H](O)CNCCO)ccc1Cl 9970648 TZBSBFTUYZPAIV-SNVBAGLBSA-N 259.733 0.970 0 40 CCAB CC[C@@H](O)CN1CCN(c2cc(OC)ccn2)CC1 75716894 LHRNYAVIRXSCBE-GFCCVEGCSA-N 265.357 0.983 0 40 CCAB Cn1ccc(CN2CCC(C(=O)NC3CC3)CC2)cc1=O 55912242 PSCVXVJJHRTUHO-UHFFFAOYSA-N 289.379 0.876 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(C(=O)c2ccncc2)CCO1 72355826 ROWAORFYCBYUGS-AWEZNQCLSA-N 277.324 0.401 0 40 CCAB O=c1ccc(S(=O)(=O)N2CCSCC2)c[nH]1 36828956 ZUHPBUGMPMTIKH-UHFFFAOYSA-N 260.340 0.112 0 40 CCAB COCCC(=O)N1CCO[C@H](c2ccncn2)C1 72383347 VKPFYJMYVPXVMJ-NSHDSACASA-N 251.286 0.413 0 40 CCAB Cc1cncc(CNC(=O)NCCN2CCCOCC2)c1 187343191 RRNYXDIFPCDBSQ-UHFFFAOYSA-N 292.383 0.912 0 40 CCAB Cc1nn(C)cc1CN(C)C(=O)Nc1nc(C)n(C)n1 48356910 QTXJJPVDZSHCKU-UHFFFAOYSA-N 277.332 0.829 0 40 CCAB O=c1[nH]c2nccnc2c(=O)n1Cc1ccccc1 40478763 CPTGJSQFVGEBTE-UHFFFAOYSA-N 254.249 0.528 0 40 CCAB O=C1C[C@@]2(CCN(c3ncccn3)C2)CN1c1cncnc1 96050836 FXBXUPNZYFPOJH-OAHLLOKOSA-N 296.334 0.900 0 40 CCAB CCS(=O)(=O)N1CCN2C[C@H](OCC3CC3)C[C@@H]2C1 96055002 HPVBSMKDWJQRSM-CHWSQXEVSA-N 288.413 0.521 0 40 CCAB CN(C)CCN1CCOCC12CCN(C(=O)C1CC1)CC2 96226190 BCGRUHKACUJZOO-UHFFFAOYSA-N 295.427 0.651 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)C1CCOCC1)CC2 96062216 XCDKHLMLEMBGCY-LLVKDONJSA-N 296.367 0.309 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)C(=O)O 242701939 WUCPINORLLIKAH-CKYFFXLPSA-N 287.312 0.508 0 40 CCAB COC[C@@H]1CN(C[C@H](O)C(F)(F)F)C[C@@H](C)O1 251873229 PCYXVEKHWXZNMK-VGMNWLOBSA-N 257.252 0.645 0 40 CCAB CC(=O)N1CCN(S(C)(=O)=O)[C@H](c2ccccc2)C1 257274113 NJQBFFDFHZEZCW-ZDUSSCGKSA-N 282.365 0.851 0 40 CCAB CC(=O)NCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C 257335191 YIZZWIWQNDYSCH-AYDFFVQHSA-N 293.411 0.986 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)C2(N)CCCC2)n1 257274847 NMWMLVRXPIFADM-NSHDSACASA-N 278.356 0.890 0 40 CCAB CN1C[C@@H]2CN(C(=O)C3CCOCC3)CCN2C(C)(C)C1 253408603 YIQWELKZOMKYFB-CQSZACIVSA-N 295.427 0.650 0 40 CCAB biogenic,in-vitro O=Cc1ccc2c(c1)OCCNCCOCCNCCO2 584905809 CCVOLUDTWQCXKV-UHFFFAOYSA-N 294.351 0.466 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1Cc1c[nH]nc1C 585277847 YKIOCRHUIVBRTI-CYBMUJFWSA-N 266.345 0.575 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccc(F)c(C)c2)[C@@H]1O 585286968 PJXWIWPTLGBNDB-MCIONIFRSA-N 297.326 0.981 0 40 CCAB Cc1ccc(-n2cc(/C(O)=N/S(C)(=O)=O)nn2)cc1 48487101 BBSVHSLCMRFVBG-UHFFFAOYSA-N 280.309 0.840 0 40 CCAB COC[C@]1(C)NC(=O)N(CC(=O)N2CCC(C)CC2)C1=O 66084031 PHFNJPDKHOBBTA-AWEZNQCLSA-N 297.355 0.202 0 40 CCAB CC(=O)NCCCNS(=O)(=O)c1cccc(C(C)=O)c1 40497372 SUTRXXNNFCILNL-UHFFFAOYSA-N 298.364 0.694 0 40 CCAB CN(C)S(=O)(=O)N(C)CC(=O)NCc1ccccc1 225961807 JUGNWFUGKIPTEF-UHFFFAOYSA-N 285.369 0.041 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)/C=C/c1cccc(F)c1 1548448013 DDGXAAJQGUMIFY-FBVTZJDUSA-N 264.300 0.942 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)C1CC1 24690160 VPEYSOYUNGMSSD-JTQLQIEISA-N 260.359 0.327 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1n[nH]c2ccccc12 19640024 YRXQDXXWWKTFNY-VIFPVBQESA-N 293.348 0.727 0 40 CCAB C[C@H]1CC[C@@H](O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 5082357 LREJCOUCRDOELB-JTLRNRKASA-N 269.341 0.587 0 40 CCAB CNC(=S)N1CCN(Cc2ccccn2)CC1 13686834 AZAHUBRNUVMYHN-UHFFFAOYSA-N 250.371 0.704 0 40 CCAB CNCC(=O)N1CCO[C@](C)(c2[nH]ncc2C)C1 205673307 SWQZQTISGAIQGP-LBPRGKRZSA-N 252.318 0.012 0 40 CCAB CS(=O)(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1 1848356236 ZKPOYFGJAKYNBZ-JTQLQIEISA-N 298.355 0.114 0 40 CCAB CC(=O)N1CCC(C(=O)N2CCC[C@@H](O)C2)CC1 35187141 NLUWEQXRSLCADE-GFCCVEGCSA-N 254.330 0.228 0 40 CCAB O=S(=O)(N1CCCC1)N1CC[C@H](Oc2ccccn2)C1 238954227 XPCZRXDKFLHDNJ-LBPRGKRZSA-N 297.380 0.875 0 40 CCAB Cc1cc(C)nc(NC(=N)NCCc2c[nH]cn2)n1 1409311 OLRHRIKWSZWWQB-UHFFFAOYSA-N 259.317 0.996 0 40 CCAB CCOCC(=O)N[C@H]1CCc2onc(CN(C)C)c2C1 2055732742 XWGRFPPUWOKQLJ-JTQLQIEISA-N 281.356 0.746 0 40 CCAB CCNC(=O)CN1CCN(c2ccccc2OC)CC1 29634544 WRGDYRWOYQJSEA-UHFFFAOYSA-N 277.368 0.953 0 40 CCAB C[C@H](NC(=S)N1CCO[C@@H](C(N)=O)C1)c1ccccc1 50255295 LDFUKCOFNPEUKP-CMPLNLGQSA-N 293.392 0.808 0 40 CCAB CC(=O)N1CCN([C@H](C)C(=O)Nc2cc(C)no2)CC1 40487680 QVZACHQUMRIBIW-SNVBAGLBSA-N 280.328 0.474 0 40 CCAB Cn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O 343036 JTSPVPAHNMZSNS-UHFFFAOYSA-N 297.318 0.585 0 40 CCAB Nc1ccccc1-c1nnn(CC(=O)NC2CCCC2)n1 414927 OONYPKDEBWOPCX-UHFFFAOYSA-N 286.339 0.981 0 40 CCAB CN1C(=O)N[C@@](C)([C@@H]2CCCN(Cc3ccno3)C2)C1=O 76058787 UZAOOOVWRBAMDG-YGRLFVJLSA-N 292.339 0.827 0 40 CCAB CCOC(=O)[C@H]1CC(OC)(OC)CN1C(=O)OCC 1721181 SJNOEOPOGSXOBN-SECBINFHSA-N 275.301 0.769 0 40 CCAB COC(=O)c1sc2nc(C)n(N)c(=O)c2c1C 4158728 YSJPHSFDOBATLG-UHFFFAOYSA-N 253.283 0.575 0 40 CCAB O=C(Cn1cnc2sccc2c1=O)NC[C@@H]1CCOC1 41937384 SGDXNQXLJBJMJY-VIFPVBQESA-N 293.348 0.611 0 40 CCAB COc1ccc(O[C@@H](C)C(=O)N2CCNC(=O)C2)cc1 42026083 VJPAYGGDFUYXJL-JTQLQIEISA-N 278.308 0.421 0 40 CCAB COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1 12480354 LDQKGHZUWRHMNQ-UHFFFAOYSA-N 276.248 0.579 0 40 CCAB in-vitro CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O 3154152 GWNYBYFEIPDOHJ-UHFFFAOYSA-N 290.275 0.541 0 40 CCAB NCc1noc(C(=O)NCCc2c[nH]c3ccccc23)n1 34924898 PYPCFOKMIHMBQS-UHFFFAOYSA-N 285.307 0.982 0 40 CCAB in-vitro CCn1c(SCC(N)=O)nc2cc(C)[nH]c2c1=O 57522103 GHEGLAXJUNVSPP-UHFFFAOYSA-N 266.326 0.630 0 40 CCAB CN(C)C(=O)[C@H]1CCCCN1[C@H](CN)C(F)(F)F 110768511 RZDGNRCXYYIABA-RKDXNWHRSA-N 267.295 0.819 0 40 CCAB Cn1nc([C@@H]2CN(c3cnccn3)CCO2)cc1O 100684933 KSNKFKYIPNBDKE-JTQLQIEISA-N 261.285 0.494 0 40 CCAB CN1N=C(C(=O)N[C@H]2CCN3CCCC[C@H]23)CCC1=O 44941893 KINIVKDWZPQWBV-CMPLNLGQSA-N 278.356 0.338 0 40 CCAB C[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)[C@H]1CCCO1 27867136 HIGXZEZJNOTACY-ZWNOBZJWSA-N 287.323 0.960 0 40 CCAB Cc1ccc(C(=O)OCC(=O)NC(N)=O)c(O)c1 3316236 QIKNFVUKEFNQPH-UHFFFAOYSA-N 252.226 0.052 0 40 CCAB CC(=O)NCCNC(=O)Cc1c[nH]c2ccccc12 12761324 POJUHQFJHWKWBC-UHFFFAOYSA-N 259.309 0.963 0 40 CCAB CN(C)C1(CNc2nn(C)c(=O)n(C)c2=O)CCCCC1 12751050 CDVNLNKZGYTXJI-UHFFFAOYSA-N 295.387 0.155 0 40 CCAB CCCCC(=O)N1CCC2(CC1)NC(=O)NC2=O 11694021 XSXXEDSRPQLKQW-UHFFFAOYSA-N 253.302 0.377 0 40 CCAB CCc1ccc(S(=O)(=O)N2CCO[C@H](CN)C2)cc1 11887537 XOPHLSYZPBEITG-GFCCVEGCSA-N 284.381 0.597 0 40 CCAB COCC(=O)N1CCN(C(=O)[C@H]2CC=CCC2)CC1 49245450 UPAUJJMKEVCAAG-LBPRGKRZSA-N 266.341 0.660 0 40 CCAB CN(Cc1ccco1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 5183022 PKOHAWZXOHYCFN-SNVBAGLBSA-N 293.366 0.228 0 40 CCAB O=C(CCn1cc(Cl)cn1)N[C@@H]1CCS(=O)(=O)C1 27968941 ZUQUADLVKWUFSY-SECBINFHSA-N 291.760 0.230 0 40 CCAB CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)CCC1=O 5810815 IGKWOGMVAOYVSJ-CYBMUJFWSA-N 263.249 0.089 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H]2CNCC[C@@H]2C)cc1 71413119 PBYYQMZFYOTTCN-GXFFZTMASA-N 284.381 0.972 0 40 CCAB CC(=O)N1CCN(c2ccc(N)cc2-n2cnnc2)CC1 70461820 WKPSNPQTUYWTDN-UHFFFAOYSA-N 286.339 0.518 0 40 CCAB O=C1CC[C@@H](NC(=O)c2cccc(F)c2)C(=O)N1 82260119 HOKHRSLJKPPDCV-SECBINFHSA-N 250.229 0.361 0 40 CCAB COC(=O)CCSc1nnnn1C1CCOCC1 69619250 XFSCREHMBBTERK-UHFFFAOYSA-N 272.330 0.680 0 40 CCAB COCCN(CC(N)=O)Cc1cc(C)ccc1OC 71812714 HYJRUPWFQYQRHM-UHFFFAOYSA-N 266.341 0.937 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1CN1CCCC1=O 95395122 CUXSFRRSCRWEDB-SNVBAGLBSA-N 260.359 0.423 0 40 CCAB CC(C)n1cnc(S(=O)(=O)N[C@H]2CCNC2)c1 95467155 YWXXTIOCFRMTOM-VIFPVBQESA-N 258.347 0.104 0 40 CCAB COC[C@H](C)N(C)C(=O)c1ccc(C)n(C)c1=O 95950709 JYNYLQKRJORKRD-JTQLQIEISA-N 252.314 0.801 0 40 CCAB OCCN1CCN(c2nn3cnnc3c3ccccc23)CC1 27985418 FWJPYFVYCJAPPL-UHFFFAOYSA-N 298.350 0.392 0 40 CCAB NC[C@H]1OC(=O)C(Br)=C1Br 35181679 FCZPOMVBHSOQGX-UWTATZPHSA-N 270.908 0.872 0 40 CCAB CCOC(=O)C(F)(F)S(=O)(=O)c1nccn1C 217575236 BLGZGDJMUCISLM-UHFFFAOYSA-N 268.241 0.350 0 40 CCAB COc1ccccc1N1C(=O)[C@H](OC)[C@H]1C(=O)O 218275949 ARCXONOBVCWEKL-VHSXEESVSA-N 251.238 0.510 0 40 CCAB O=C(NCCC1=CN=C(O)N[C@H]1O)NC1CCCCC1 225222752 YUMIXUCBLUGPOR-NSHDSACASA-N 282.344 0.728 0 40 CCAB CC(=O)N1CCN(Cc2cn3ccccc3n2)CC1 61757499 JGAXZHNPVCOMMN-UHFFFAOYSA-N 258.325 0.998 0 40 CCAB CN1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1 96124192 AKVKBBWEQVZYJA-UHFFFAOYSA-N 295.364 0.905 0 40 CCAB CCO[C@@H]1C[C@@H](NC(=O)Cn2cnnn2)C12CCCC2 96432486 JZOKAPXMDGDABC-GHMZBOCLSA-N 279.344 0.527 0 40 CCAB CC(C)CC(=O)N1CCC(=O)N(C[C@@H]2CO2)CC1 95097866 KFBDJNDAFHTCPE-LLVKDONJSA-N 254.330 0.492 0 40 CCAB CCS(=O)(=O)C[C@@H]1C[C@@]1(CN)NC(=O)OC(C)(C)C 96525669 VXCOOIWPMPDCMD-CABZTGNLSA-N 292.401 0.663 0 40 CCAB CCOc1ccccc1CN1CCN(C)C[C@@H](C(N)=O)C1 257264624 LVIOCSXYNRMLLS-CQSZACIVSA-N 291.395 0.934 0 40 CCAB C[C@H](OCC(F)(F)F)C(=O)NC[C@H](C)N1CCOCC1 43036177 PPRJHUZPANIYQJ-UWVGGRQHSA-N 298.305 0.791 0 40 CCAB C[C@@H]1Oc2cc(S(=O)(=O)NC3CC3)ccc2NC1=O 252500310 SRYNYIGIBUIDQT-ZETCQYMHSA-N 282.321 0.847 0 40 CCAB CC[C@H](NC(=O)c1cc(C2CC2)n(C)n1)C(=O)O 630134051 MXHXHQAXAZGTOV-QMMMGPOBSA-N 251.286 0.891 0 40 CCAB Cc1ccc(CN2CCC[C@]2(CO)CC(N)=O)cn1 585277308 UDJBXKDRVUFJKV-CQSZACIVSA-N 263.341 0.592 0 40 CCAB COc1ccccc1S(=O)(=O)N1CC[C@@H](CN)C1 50246947 XMPCMTDMMYYNCT-JTQLQIEISA-N 270.354 0.665 0 40 CCAB CC(C)N(C)S(=O)(=O)c1ccc(CNC(=N)N)cc1 58185004 ICXINICDYRIZLS-UHFFFAOYSA-N 284.385 0.699 0 40 CCAB Cn1c(=O)[nH]cc(C(=O)Nc2cc(F)ccc2F)c1=O 70631630 YOSCWRQPDPCGMI-UHFFFAOYSA-N 281.218 0.604 0 40 CCAB O=C(N[C@H]1CCC12CCOCC2)c1cnc(O)[nH]1 585406230 APLLHBPLDMCXLP-VIFPVBQESA-N 251.286 0.804 0 40 CCAB CCS(=O)(=O)N1CC(c2[nH]nc3ncccc23)C1 205697729 LYDAKAZNDHBHHQ-UHFFFAOYSA-N 266.326 0.707 0 40 CCAB CC(C)NC(=O)C(=O)Nc1c(O)[nH]c2ccccc2c1=O 8994147 VBHYJBKRWZJBAD-UHFFFAOYSA-N 289.291 0.697 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@@H](Oc2ccncc2)C1 575613370 QJHVOJLDLUEONM-CYBMUJFWSA-N 277.324 0.588 0 40 CCAB COc1ccc(C[C@](C)(NC(N)=O)C(=O)O)cc1OC 26893095 ZAWWRCDFZPMIQT-ZDUSSCGKSA-N 282.296 0.758 0 40 CCAB in-vitro Cc1cc(N2CCN(Cc3nnc(C)o3)CC2)ncn1 1849017784 YFSBXAWTDOPHTP-UHFFFAOYSA-N 274.328 0.799 0 40 CCAB COC(=O)[C@@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN1 953033973 JSZIEAFPZJZALX-BDAKNGLRSA-N 258.318 0.757 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2ccncc2)C1 29208030 LGUUSTOIBCEMRX-LLVKDONJSA-N 283.353 0.235 0 40 CCAB CCCN(CC1CC1)S(=O)(=O)N1CC[C@@H](O)C1 95433001 VQYLNSVLJZCWJC-LLVKDONJSA-N 262.375 0.420 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccccn4)C(=O)[C@H]13)O2 3882733 XSEHIJHACSPQOL-MCYUEQNJSA-N 286.287 0.448 0 40 CCAB CSCC[C@@H](O)CNS(=O)(=O)CCC(F)(F)F 1775967502 UTJMAISFOUPPAT-SSDOTTSWSA-N 295.348 0.972 0 40 CCAB C[C@@H]1C(=O)N2C(=O)[C@@H](C)[C@@H](C)C(=O)N2C(=O)[C@H]1C 16892047 YTTHTJXLGMDAOV-DKXJUACHSA-N 252.270 0.183 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNC(=O)Cn2ccccc2=O)C1 36391931 JIRBYXDRSIMPDD-OKILXGFUSA-N 291.395 0.942 0 40 CCAB CC(=O)N1CCC(C(=O)Nc2nnc3ccccn23)CC1 30712821 KUUKKDNXNBIBMB-UHFFFAOYSA-N 287.323 0.926 0 40 CCAB COc1ccc2nc(NC3=NCC(=O)N3)nc(C)c2c1 20343705 PVXKNNBQHNIGAM-UHFFFAOYSA-N 271.280 0.845 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)c1cc(C2CC2)[nH]n1 40522091 NMOJTDMOEZALDR-SECBINFHSA-N 262.313 0.686 0 40 CCAB O=c1c(NCc2ccncc2)c(N2CCOCC2)c1=O 101665483 HFVJNXWTPYYFIY-UHFFFAOYSA-N 273.292 0.126 0 40 CCAB Cc1csc(CNC(=O)[C@@H](C)n2cncn2)n1 29780038 DYLQTMWDTGRCOJ-MRVPVSSYSA-N 251.315 0.920 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)C1 11990873 JQKUFOMHSHPODM-NXEZZACHSA-N 281.399 0.235 0 40 CCAB O=C(O)c1sc(C(=O)O)c(C(=O)O)c1C(=O)O 1720092 LUEGQDUCMILDOJ-UHFFFAOYSA-N 260.179 0.541 0 40 CCAB CCOC[C@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 2139384 LDBZWPHCKWRGAF-MELADBBJSA-N 292.379 0.665 0 40 CCAB Cc1cc(C(F)F)nn1CC(=O)NN1CCOCC1 2778752 PDODQQOAYHTNLX-UHFFFAOYSA-N 274.271 0.493 0 40 CCAB COc1ccc2c(c1OC)C(=O)O[C@H]2NNC(N)=S 502567 CIUKGLYENIXRJQ-SECBINFHSA-N 283.309 0.211 0 40 CCAB COc1cc2c(O)nc3c(C(N)=O)nnn3c2cc1OC 33435960 MSAIYEZSNSNYAL-UHFFFAOYSA-N 289.251 0.099 0 40 CCAB COc1ccc(Cn2nc3cnccn3c2=O)cn1 97137254 BMIDSYXUHRIGJI-UHFFFAOYSA-N 257.253 0.343 0 40 CCAB COC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)N(C)C)C2 107711254 SZZNMEFQXXLDHG-NEPJUHHUSA-N 292.401 0.310 0 40 CCAB Cc1cccc(N(C)C[C@@H](O)CN2CCN(C)CC2)n1 97104684 BXKSMDAEODNWHY-CQSZACIVSA-N 278.400 0.435 0 40 CCAB O=C(N[C@@H]1CCN2CCCC[C@H]12)[C@@H]1CCS(=O)(=O)C1 106079183 ZTDOFYWIYYORKQ-IJLUTSLNSA-N 286.397 0.164 0 40 CCAB C[C@H](O)CN1CCC(CN(C)[C@@H]2C[C@H](C)OC2=O)CC1 106781276 KTBQGCVYESCOQX-SGMGOOAPSA-N 284.400 0.715 0 40 CCAB O=C(c1ccc([C@H]2CCCN2)nc1)N1CCOCC1 72343653 SQPYYRIBSWIDAH-GFCCVEGCSA-N 261.325 0.979 0 40 CCAB CC(=O)OC1(OC(C)=O)[C@@H]2[C@H]3C(=O)[C@@H]4[C@H]5[C@@H]3C[C@H]2[C@H]5[C@@H]41 104017794 ITQKYDIBXXYCQW-YDZXLDOXSA-N 276.288 0.766 0 40 CCAB Cc1ccc2c(=O)c(C(=O)N3CCOCC3)c[nH]c2n1 35227491 USTZEMXENWIWJV-UHFFFAOYSA-N 273.292 0.704 0 40 CCAB CC(C)C[C@](C)(NC(=O)CCNC(=O)[C@H]1C[C@@H]1C)C(N)=O 84686812 ZRBSBAFGRSVYFX-PGUXBMHVSA-N 297.399 0.555 0 40 CCAB O=C(O)CN1CCN(C(=O)NC2CCCCC2)CC1 35680371 FVNHXBBEHJUKTN-UHFFFAOYSA-N 269.345 0.731 0 40 CCAB Cc1cc(C)n(CCCNC(=O)CNC(=O)[C@H]2C[C@H]2C)n1 58066367 DNBKQBIBHFDVJT-MFKMUULPSA-N 292.383 0.778 0 40 CCAB Cc1cc(C(=O)OCC(N)=O)c2c(C)nn(C)c2n1 22975024 NKBIPLSMVLLBKX-UHFFFAOYSA-N 262.269 0.227 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)NCc1cccnc1N(C)C 106530124 YFDKLESAIBXYIF-SNVBAGLBSA-N 291.355 0.178 0 40 CCAB C[C@@H](OC(=O)c1cc(=O)c2ccccc2o1)C(N)=O 3472326 YAZLRPNTGRQMAW-SSDOTTSWSA-N 261.233 0.824 0 40 CCAB CCSc1nc2nc(C)c(CCO)c(O)n2n1 18240883 HPKJJJRUEAOKNF-UHFFFAOYSA-N 254.315 0.785 0 40 CCAB CSc1ncc(CNCCSc2nnnn2C)cn1 62717224 LAACCWFNVLJARW-UHFFFAOYSA-N 297.413 0.604 0 40 CCAB CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@@H]2CO 3860383 POORJMIIHXHXAV-KBDSZGMXSA-N 260.286 0.375 0 40 CCAB biogenic,in-vitro Cc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(N)=O)cc1 4285470 PSUSYEFOWKEIFO-SNVBAGLBSA-N 299.348 0.576 0 40 CCAB CC(=O)N1CCCN(C(=O)N[C@H](C)c2nncn2C)CC1 65563851 WBOBCHSBPWAIOT-SNVBAGLBSA-N 294.359 0.140 0 40 CCAB O=C(c1cc(C2CC2)n[nH]1)N1CCC[C@](O)(CO)CC1 72162901 KFEJPZFVUKQBOX-CQSZACIVSA-N 279.340 0.637 0 40 CCAB O=C(Nn1cnnc1)C(=O)c1c[nH]c2ccccc12 4686135 XTNXFVQOMMXMEO-UHFFFAOYSA-N 255.237 0.712 0 40 CCAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnccn1 14932559 QMZRQUMABKTRPW-UHFFFAOYSA-N 295.302 0.985 0 40 CCAB NC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 9422182 DGNUKAKDZYMEOJ-UHFFFAOYSA-N 298.302 0.435 0 40 CCAB CN(C)C[C@@H]1CN(CC(=O)NC2CCCC2)CCO1 69840378 YFNAKLFMRWKDLC-CYBMUJFWSA-N 269.389 0.308 0 40 CCAB COc1ccccc1OCC(=O)N1CCOC[C@H]1C(=O)O 88375828 UPJZBYSXLAUNIT-JTQLQIEISA-N 295.291 0.386 0 40 CCAB Cn1cc2nc(O)n(Cc3ccccc3)c(=O)c2n1 67341775 LTQKKDUEZSDQJL-UHFFFAOYSA-N 256.265 0.884 0 40 CCAB Cc1ccc(C)n1CC(=O)N[C@@H]1CCS(=O)(=O)C1 74694280 OYTDAJRSKBJZDL-LLVKDONJSA-N 270.354 0.408 0 40 CCAB COC(=O)c1ccc(C(=O)NCC2(O)CCOCC2)cc1 70638863 VERIUVONXOSNEQ-UHFFFAOYSA-N 293.319 0.745 0 40 CCAB CC(=O)N1CCC[C@H](c2ncc(C(N)=O)c(C)n2)C1 72351989 ICQKJXQAKKJDEV-JTQLQIEISA-N 262.313 0.610 0 40 CCAB CN(C)CCNC(=O)c1cc(N)ccc1N(C)C 40292347 GVLYULGDEWYJCN-UHFFFAOYSA-N 250.346 0.626 0 40 CCAB O=C(O)COCC(=O)Nc1cnn(Cc2ccccc2)c1 41072774 OIVREXHCYDNIDB-UHFFFAOYSA-N 289.291 0.971 0 40 CCAB CS(=O)(=O)N(CC(N)=O)Cc1ccccc1F 224286560 BYRWHFGYELBXJX-UHFFFAOYSA-N 260.290 0.073 0 40 CCAB CCS(=O)(=O)C[C@H]1C[C@@]1(CN)NC(=O)OC(C)(C)C 96525671 VXCOOIWPMPDCMD-SKDRFNHKSA-N 292.401 0.663 0 40 CCAB Cc1cc(C)c(C(=O)N2C[C@H](CO)OC[C@H]2C)[nH]1 96486946 YUTSHXPHXNXWHG-GHMZBOCLSA-N 252.314 0.853 0 40 CCAB COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccco2)O1 96055569 FTTYXNWOJVPDAH-MCIONIFRSA-N 294.351 0.774 0 40 CCAB CN(C)C(=O)N1CC[C@H]2[C@@H]1CCN2Cc1cnn(C)c1 96064001 VFNKVIWFLJRJLD-STQMWFEESA-N 277.372 0.750 0 40 CCAB Cn1cc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)nn1 96103585 CUWOHWZUPJPNBU-UHFFFAOYSA-N 299.334 0.889 0 40 CCAB O=C([C@@H]1C[C@@]12C(=O)Nc1ccccc12)N1CCC(O)CC1 96243405 MFAFZUOQAPAEMQ-LRDDRELGSA-N 286.331 0.880 0 40 CCAB CN(C[C@@]1(O)CCN(c2ccccn2)C1)C(=O)C1CC1 257288983 PWMTUJPETWRMNU-HNNXBMFYSA-N 275.352 0.891 0 40 CCAB Cn1ccc(C(=O)N2CCO[C@H](c3cnccn3)C2)n1 257208645 BMZGTJWJHFIUIF-LBPRGKRZSA-N 273.296 0.424 0 40 CCAB Cc1nc(O)cc([C@@H]2CN(Cc3cnn(C)c3)CCO2)n1 257308152 TVPYLAFSQWZTBQ-ZDUSSCGKSA-N 289.339 0.798 0 40 CCAB CC(C)n1nccc1C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257325550 WTLBRZGACXXCLX-YUSALJHKSA-N 267.329 0.468 0 40 CCAB O=C(Cn1cnc2ccccc21)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257215689 CRFQZWBPWCNNMA-UXIGCNINSA-N 289.335 0.427 0 40 CCAB Cc1nc(CN2CCC[C@@H](N[C@@H]3CCOC3=O)C2)no1 72234594 KQPUHLIIJXYHTK-GHMZBOCLSA-N 280.328 0.248 0 40 CCAB O=C1CC[C@@H](C(=O)N2CCC[C@@H]2c2noc(C3CC3)n2)N1 76044568 VWNFMCWHOLLBGB-VHSXEESVSA-N 290.323 0.889 0 40 CCAB Cc1ccc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)nn1 585234272 CQDXSLGCTDGXJM-CYBMUJFWSA-N 290.367 0.860 0 40 CCAB O=C(N[C@H]1CCCN(CCn2cccn2)C1)C1CC1 1006517318 XUMNZXAZWRWXMY-ZDUSSCGKSA-N 262.357 0.874 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC3(C2)CS(=O)C3)cc1 1252116401 BQNGORGOLOEWGJ-UHFFFAOYSA-N 285.390 0.748 0 40 CCAB COC(=O)Cc1c(Cl)[nH]c(C=O)c1C(=O)OC 2556101 OGCFUZYFSCUJTE-UHFFFAOYSA-N 259.645 0.983 0 40 CCAB Cn1cnnc1SCC(=O)NCc1ccco1 5126652 PXMSKCHFMDSRJC-UHFFFAOYSA-N 252.299 0.817 0 40 CCAB CC(C)[C@H](C(N)=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 5368567 JQPCUQINUOOTDL-HPENLJRUSA-N 264.325 0.527 0 40 CCAB Cc1cc(N2C[C@H]3C(=O)NC(=O)[C@H]3C2)n2nc(C)cc2n1 1888900920 XWVROKWCVMGAEG-AOOOYVTPSA-N 285.307 0.055 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc(F)cc1Cl 37418135 OOXRMQGKDPTQKB-UHFFFAOYSA-N 267.665 0.842 0 40 CCAB O=C(O)[C@@H]1C[C@H]1C(=O)NCc1ccc2c(c1)OCCO2 37791796 LYRYTEMQVMXLIT-NXEZZACHSA-N 277.276 0.795 0 40 CCAB Cc1ccc(C(=O)N2C[C@@H]3CN(C)CCO[C@@H]3C2)o1 1614935821 SFQDYTXIYBGCNQ-WCQYABFASA-N 264.325 0.991 0 40 CCAB O=C(C1CC(O)C1)N1CC[C@H](O)[C@@H]1Cc1ccccc1 1565552768 WVXBSTMGGZQAQP-WUCCLRPBSA-N 275.348 0.962 0 40 CCAB O=C(c1ccc[n+]([O-])c1)N1CC[C@H](Oc2ccncn2)C1 575610330 JLSVLJXTXLAPOF-LBPRGKRZSA-N 286.291 0.404 0 40 CCAB O=C(NC[C@]1(O)C=CCCC1)C(=O)Nc1ccon1 606440431 SWEIPBWQRLJCTF-LBPRGKRZSA-N 265.269 0.201 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H](N2CC(CN)C2)C1 35572045 TXYPKNNBJAQGLR-LLVKDONJSA-N 255.362 0.886 0 40 CCAB in-vitro CC[C@H](C)NC(=O)c1ccc(=O)n(CCOC)n1 40467761 YERWGQAFSLKFBH-VIFPVBQESA-N 253.302 0.418 0 40 CCAB CC(=O)N1CCN(C(=O)CCc2nc(C(C)C)no2)CC1 40513893 DZODJIMWMHZSLH-UHFFFAOYSA-N 294.355 0.816 0 40 CCAB CN1CCN(C(=O)c2ccc(N)cc2C(=O)O)CC1 386759 SSHXUZJGMFIGIL-UHFFFAOYSA-N 263.297 0.355 0 40 CCAB COCCCNC(=O)C1=NN(c2ccccc2)C(=O)CN1 32648175 CWKXGXHWCIVWQG-UHFFFAOYSA-N 290.323 0.089 0 40 CCAB Cc1noc(CN2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)n1 76060206 IYRGYYGCEGLHGA-VIFPVBQESA-N 290.327 0.580 0 40 CCAB Cc1ccc(NC2C(=O)NC(=S)NC2=O)c(C)c1 1690472 OSQPPLJUCRRABU-UHFFFAOYSA-N 263.322 0.615 0 40 CCAB CCOC(=O)[C@@H](C(=O)CC)[C@@H](COC)C(=O)OC 1707729 QAADXHVYOIUFQV-PSASIEDQSA-N 260.286 0.580 0 40 CCAB CCn1ccc(CNS(=O)(=O)c2cnn(CC)c2C)n1 2803737 FJEKCKYFUOWXNG-UHFFFAOYSA-N 297.384 0.906 0 40 CCAB COCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O 3906619 RKESOTWRXCDIJS-UHFFFAOYSA-N 278.264 0.123 0 40 CCAB Cc1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 4164592 SUXJNUHMZWEJIT-NSHDSACASA-N 283.349 0.677 0 40 CCAB O=C(Nc1nc[nH]n1)c1c[nH]c2ccccc2c1=O 6494042 NKRUAJAMKYDDLF-UHFFFAOYSA-N 255.237 0.899 0 40 CCAB CN1C(=O)[C@@H](NC(=O)C(=O)N2CCCC2)c2ccccc21 101442674 LAWVALQFMWOPMV-LBPRGKRZSA-N 287.319 0.443 0 40 CCAB Cc1c(C(=O)N[C@@](C)(C(=O)O)C2CC2)cnn1C 37366019 DSDWDSVDLSFSPC-GFCCVEGCSA-N 251.286 0.712 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)NC[C@H](O)c2ccccc2)n1 12397526 DXDBGWBHIPBRTI-NSHDSACASA-N 289.291 0.582 0 40 CCAB CCc1nc2[nH]c(C)c(CCC(=O)O)c(=O)n2n1 100126735 XGSKNLBNPVSYQP-UHFFFAOYSA-N 250.258 0.306 0 40 CCAB C[C@@H]1COCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12 44912684 HMFYOEFZTXJHRM-SNVBAGLBSA-N 287.319 0.713 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1 38804204 LPYOTOXVXJVDIS-UHFFFAOYSA-N 272.326 0.433 0 40 CCAB COCC(=O)N1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 49244582 JYPCUHAABOJQCT-UHFFFAOYSA-N 292.339 0.218 0 40 CCAB O=C(NCCCO)C(=O)Nc1ccc2[nH]ccc2c1 9303483 OZZCWQSVMPFWHH-UHFFFAOYSA-N 261.281 0.605 0 40 CCAB COc1cc(C(=O)NCC(=O)N(C)C)ccc1C 7243443 YRXJVUUWUZEASH-UHFFFAOYSA-N 250.298 0.822 0 40 CCAB Cc1noc([C@H](C)N2CCN([C@H]3C[C@H](C)OC3=O)CC2)n1 69347417 BIVNZLBPBXWGFM-NHCYSSNCSA-N 294.355 0.761 0 40 CCAB NC(=O)NC(=O)CCN1CCC[C@H]1c1ccc[nH]1 69570955 ZRROUEHQTMIOGR-JTQLQIEISA-N 250.302 0.737 0 40 CCAB CCC(=O)N1CCC[C@@H](C(=O)NC[C@](C)(O)COC)C1 72304508 SAPDHBTUUYQCMU-RISCZKNCSA-N 286.372 0.149 0 40 CCAB CC(C)NC(=O)CCN1CCN(C[C@@H](C)O)[C@H](C)C1 71864495 NMCOIWJBXNMENL-CHWSQXEVSA-N 271.405 0.288 0 40 CCAB COC(=O)N1CCN(CC(=O)N(C)CC(F)(F)F)CC1 97493355 SNESMYNTTHEZPT-UHFFFAOYSA-N 297.277 0.391 0 40 CCAB NC(=O)c1cc([C@@H]2CCCN(Cc3ncc[nH]3)C2)n[nH]1 95402718 KTIONNBCWTZHTP-SECBINFHSA-N 274.328 0.611 0 40 CCAB CNCC(=O)N1CCN(c2ccccc2F)CC1 37488051 OCQMKXDORRICEH-UHFFFAOYSA-N 251.305 0.694 0 40 CCAB COc1ccccc1CNC(=O)C1CN(C(C)=O)C1 70809381 YIQVBWRNTVUOTJ-UHFFFAOYSA-N 262.309 0.790 0 40 CCAB CC1(C)OCC2(CO1)CN(C(=O)Cn1cccn1)C2 70971925 UBXIQOZKJODOFR-UHFFFAOYSA-N 265.313 0.495 0 40 CCAB COCC(=O)NCCNC(=O)c1cc2ccccc2n1C 32096764 GCVCXHDFTLSDJV-UHFFFAOYSA-N 289.335 0.671 0 40 CCAB O=C(Cn1cccc1)N1CC[C@@H](Oc2cnccn2)C1 225795015 JUHLWCBCUCBQAT-GFCCVEGCSA-N 272.308 0.958 0 40 CCAB CC(C)N1CCC(C(=O)NCCCc2nc(=O)[nH][nH]2)CC1 191957895 KSUWQWVSQSGNIM-UHFFFAOYSA-N 295.387 0.267 0 40 CCAB CCOC(=O)[C@@H]1CC(c2cnc(NC)nc2)=NO1 226079655 VTTGZVQKUIRXHL-VIFPVBQESA-N 250.258 0.574 0 40 CCAB COC[C@H]1CN(Cc2cnn(C)c2)Cc2ccnn2C1 96188885 SFDKAAJCQNDUFO-ZDUSSCGKSA-N 275.356 0.895 0 40 CCAB C[C@H]1N(C)C(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2 96201518 INRKHVRKLFUGJH-LLVKDONJSA-N 291.351 0.867 0 40 CCAB c1ncn(Cc2cn3c(n2)CN(C[C@@H]2CCOC2)CC3)n1 96197384 FFSAHZVJZKGCEH-LBPRGKRZSA-N 288.355 0.375 0 40 CCAB COc1cc(N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)ncn1 96200571 HEECLTBIXZFSHX-RYUDHWBXSA-N 289.339 0.401 0 40 CCAB c1cnc(NC[C@H]2CO[C@@]3(CNCCOC3)C2)nc1 96078462 VTVNUXWALIEMIR-WCQYABFASA-N 264.329 0.284 0 40 CCAB COc1nn(C)c2c1CCCN([C@@H]1CCOC1)C2 96254422 JXVSEDJEJWVMJD-SNVBAGLBSA-N 251.330 0.966 0 40 CCAB Cc1c[nH]c([C@@H]2CN(S(=O)(=O)C(C)C)CCO2)n1 257206440 BDKWRCRPVDZMTN-JTQLQIEISA-N 273.358 0.830 0 40 CCAB O=C(c1ccccc1F)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257206512 BDUZGRARQYQMAL-ZIAGYGMSSA-N 294.326 0.343 0 40 CCAB CN(C)C(=O)c1cccc(B(O)OC(C)(C)C(C)(C)O)c1 169980621 PTCIAERNILVBNM-UHFFFAOYSA-N 293.172 0.642 0 40 CCAB CCCCCNC(=O)[C@@H](O)[C@@H](O)C(=O)NCCCCC 17147651 DNTPWBUEQMSTPU-TXEJJXNPSA-N 288.388 0.321 0 40 CCAB CNC(=O)NC(=O)CSc1nnc(NC2CC2)s1 8249423 BCZZNOFPMJZYDH-UHFFFAOYSA-N 287.370 0.660 0 40 CCAB C[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCOCC1)CS2 36644300 OSRLWDZSYMVCJO-BXKDBHETSA-N 270.354 0.299 0 40 CCAB N=C(O)[C@]1(O)CCCN(CC(=O)NCC(F)(F)F)C1 330364996 BYZCWXKZVWXRCT-VIFPVBQESA-N 283.250 0.027 0 40 CCAB O=C1CCCCCN1C[P@](=O)(O)CN1CCOCC1 62008 SMMWWVFZSNSLIF-UHFFFAOYSA-N 290.300 0.907 0 40 CCAB NS(=O)(=O)c1ccc(N2C(=O)CCCC2=O)cc1 2475634 FQTXLBLHHDRGGP-UHFFFAOYSA-N 268.294 0.378 0 40 CCAB CO[C@H]1CN(C(=O)CC2(O)CCC2)[C@@H]2CCCO[C@H]12 2055754557 AKJGMBPFBJLESW-MDZLAQPJSA-N 269.341 0.696 0 40 CCAB CC(C)CNC(=O)C(=O)NCC1CCN(C)CC1 22999070 NIKUALWCUBBLLQ-UHFFFAOYSA-N 255.362 0.217 0 40 CCAB CN(C1CCN(c2cnccn2)CC1)S(=O)(=O)C1CC1 365305215 OBRNXLQVHQKBFL-UHFFFAOYSA-N 296.396 0.869 0 40 CCAB Cn1c(N)c(CN2CCc3ccccc3C2)c(=O)[nH]c1=O 97166262 GQHPANFJGPRSLF-UHFFFAOYSA-N 286.335 0.214 0 40 CCAB Cc1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)on1 40497315 ZRFGMMBTHQGCTF-UHFFFAOYSA-N 287.341 0.137 0 40 CCAB OCC[C@H]1CN(CCO)CCN1C1CCCCC1 20994548 ULZDGWBGRGQUSO-AWEZNQCLSA-N 256.390 0.680 0 40 CCAB O=C(NCc1cn[nH]n1)c1ccc(=O)n(-c2ccccc2)n1 97011270 JZZKSCNMVHBEON-UHFFFAOYSA-N 296.290 0.281 0 40 CCAB CCN1C(=O)C[C@H](S[C@H]2CC(=O)N(CC)C2=O)C1=O 1703892 HXYLUVMHPKKLPO-YUMQZZPRSA-N 284.337 0.014 0 40 CCAB CCn1cc(S(=O)(=O)N[C@H](CN)C2CC2)nc1C 79864397 QQEFSSLAYLORPK-SNVBAGLBSA-N 272.374 0.227 0 40 CCAB C[C@@H](OC(=O)c1ccc(F)cc1F)C(=O)NC(N)=O 3521097 AMBMELMGGUFHAM-RXMQYKEDSA-N 272.207 0.705 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1O 4403158 VVSWDMJYIDBTMV-XQZGEAEESA-N 282.292 0.194 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccccc1F 4504549 RKTBHNUZVDAUTI-MRVPVSSYSA-N 257.286 0.743 0 40 CCAB CN(Cc1ccccc1)CN1C(=O)C(=O)N(C)C1=O 22202945 ZLBPWLJEYLTMPN-UHFFFAOYSA-N 261.281 0.497 0 40 CCAB COc1cc(/C=C/C(=O)N[C@@H](C)C(N)=O)cc(OC)c1 53396857 BFKCTTOSBGQSNU-MOVJSRMASA-N 278.308 0.707 0 40 CCAB COC[C@H](C)NC(=O)c1cccc(-n2cnnn2)c1 23157415 GECWFOUPDVYQQC-VIFPVBQESA-N 261.285 0.427 0 40 CCAB CN(C)C(=O)[C@H]1C[C@H]2CN(C(=O)NC3CCCC3)C[C@H]1O2 107263296 AUFIJNJOZIWQKD-RWMBFGLXSA-N 295.383 0.816 0 40 CCAB NC(=O)CN1CCN(C(=O)c2ccc3c(c2)CCC3)CC1 54482185 FHBDQPXDZPOKOZ-UHFFFAOYSA-N 287.363 0.418 0 40 CCAB CCNC(=O)C(=O)NCCc1ccc(OC)cc1 9994520 FBQBMZJVRMKXOI-UHFFFAOYSA-N 250.298 0.490 0 40 CCAB O=C1CN(C(=O)CC2(C(=O)O)CCCCC2)CCN1 35083794 LQZJYTYJHQVCER-UHFFFAOYSA-N 268.313 0.370 0 40 CCAB O=C(O)C[C@H]1CCCN(c2ccc3nnnn3n2)C1 94725363 VWXTTXKAWXADJM-MRVPVSSYSA-N 262.273 0.210 0 40 CCAB Cn1cc(S(=O)(=O)NCCCOCc2ccco2)cn1 58245258 YWRRNVRFOCQHOM-UHFFFAOYSA-N 299.352 0.898 0 40 CCAB Cc1ccccc1N1C(=O)C[C@@H](N2CCOCC2)C1=O 101274590 QFZBVGPSNQWSEF-CYBMUJFWSA-N 274.320 0.959 0 40 CCAB CC(=O)c1c[nH]c(C(=O)NCCNc2ncccn2)c1 44942949 YAQMAVPLRMUMFB-UHFFFAOYSA-N 273.296 0.849 0 40 CCAB C[C@H]1OCC[C@H]1[S@@](=O)CC(=O)N1CCCCC1 179105135 RETPAQJCPWPQKY-AGKHESDQSA-N 259.371 0.925 0 40 CCAB CN1CCN(S(C)(=O)=O)[C@H](c2ccccc2)C1 48309042 AYCAEQQHCIJEFU-LBPRGKRZSA-N 254.355 0.935 0 40 CCAB O=C(NCc1ccc(-n2cncn2)nc1)[C@@H]1CCCO1 48344761 JJDXTJHDUZVZRY-NSHDSACASA-N 273.296 0.458 0 40 CCAB O=C(COCC(F)(F)F)NC[C@@H]1CCS(=O)(=O)C1 48333478 AWVDZXUJZDTQFX-ZETCQYMHSA-N 289.275 0.116 0 40 CCAB Cc1cccc(N2CCN(S(=O)(=O)CCN)CC2)c1 11755721 XSZCDZFZAFIVCS-UHFFFAOYSA-N 283.397 0.406 0 40 CCAB O=C(CN1CCNCC1)NC[C@@H]1Cc2ccccc2O1 38010039 FDANNSYYXHJSHZ-ZDUSSCGKSA-N 275.352 0.012 0 40 CCAB CNC(=O)CCNS(=O)(=O)N(C)C1CCCCC1 49154882 JTERNROPRNIHAA-UHFFFAOYSA-N 277.390 0.221 0 40 CCAB O[C@H]1CN(CCSc2ccc(F)cc2)C[C@H]1O 93092138 WEJZRFPZXOJKJJ-TXEJJXNPSA-N 257.330 0.955 0 40 CCAB O=C1C[C@@H](C(=O)Nc2ccccc2)n2ncnc2N1 66087754 BMXYZKMIWIZABY-VIFPVBQESA-N 257.253 0.800 0 40 CCAB Cn1c(O)cc(C(=O)Nc2ccc(F)cc2)nc1=O 5626164 RVWVKRBVPOBYQK-UHFFFAOYSA-N 263.228 0.877 0 40 CCAB Cn1ncc2c(NCCCc3nc[nH]n3)ncnc21 80588562 GVELZXWSIUATDN-UHFFFAOYSA-N 258.289 0.526 0 40 CCAB C[C@H](Sc1nnnn1C1CCOCC1)C(=O)NC1CC1 69594265 RBECWZPYDCEUDJ-QMMMGPOBSA-N 297.384 0.784 0 40 CCAB CC(C)(C)c1nnnn1CC(=O)C1CCOCC1 92260906 UIOCPZHJWAYFSI-UHFFFAOYSA-N 252.318 0.966 0 40 CCAB O=C(Nc1ccc(Cl)cn1)C(=O)N1CCOCC1 9532135 LNHGEUDMBPFWLH-UHFFFAOYSA-N 269.688 0.532 0 40 CCAB CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1 72403913 VSEIATKRXZRGLQ-VXGBXAGGSA-N 297.399 0.097 0 40 CCAB Cc1ccccc1CNC(=O)CN1C[C@@H](O)[C@H](C)C1 95454164 GTPQTKSSRKKRNQ-TZMCWYRMSA-N 262.353 0.924 0 40 CCAB NC(=O)[C@@H](c1ccc(F)cc1)N1CCC[C@H](O)C1 73342028 IJWAEAVZLXTLLY-NWDGAFQWSA-N 252.289 0.809 0 40 CCAB C[C@@H](CN)S(=O)(=O)N1CCN(c2ccccc2)CC1 88471810 WVMFXCRFIHOMDO-LBPRGKRZSA-N 283.397 0.486 0 40 CCAB Cc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c(=O)[nH]1 75118632 NTMUQJWGDZFZFF-ONGXEEELSA-N 250.298 0.981 0 40 CCAB CN(C[C@H](O)CN1CCCNCC1)C1CCCCC1 64875783 NNWXCRVWCDOHHD-HNNXBMFYSA-N 269.433 0.907 0 40 CCAB NCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1 72220469 IOXUQARTVQJHEP-UHFFFAOYSA-N 266.688 0.965 0 40 CCAB CCCn1nc(C(=O)N2CCSCC2)ccc1=O 44954936 WIFUZPOGOQJTLO-UHFFFAOYSA-N 267.354 0.842 0 40 CCAB NC(=O)CCc1cccc([C@H]2CCCN2CC(N)=O)n1 72366588 SBNCHUCCHSAYRL-GFCCVEGCSA-N 276.340 0.122 0 40 CCAB C[C@H]1CN(CC(=O)NC[C@@H](C)n2cncn2)C[C@@H](C)O1 72398035 PSDPGBXDKBJBDA-UTUOFQBUSA-N 281.360 0.065 0 40 CCAB O=C1CNC(=O)N1C1CCN(Cc2ccncc2)CC1 339209839 FUFXMSJOLAOSSR-UHFFFAOYSA-N 274.324 0.598 0 40 CCAB CN1CCc2c(sc3ncn([C@@H]4CCNC4)c(=O)c23)C1 43102985 BVECBMXBYXTHQF-SECBINFHSA-N 290.392 0.980 0 40 CCAB CN1CCN(c2ccnc(SCC(=O)O)n2)CC1 85565099 KEOWDWFQVYFZKO-UHFFFAOYSA-N 268.342 0.405 0 40 CCAB CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCCCO 222743581 NGUSZSXRJFMGTA-LBPRGKRZSA-N 278.352 0.922 0 40 CCAB Cc1cccc(OCC(=O)NC[C@]2(O)CCOC2)c1 178899415 WEGOPQMSOGSNRJ-CQSZACIVSA-N 265.309 0.641 0 40 CCAB CN([C@H]1CCN(c2ccccc2)C1=O)S(C)(=O)=O 98010312 HMKXTAHMWHXAGG-NSHDSACASA-N 268.338 0.683 0 40 CCAB Cc1sc(=O)n(CCN2CCCS2(=O)=O)c1C 91597627 RVGBRTRIDITHRG-UHFFFAOYSA-N 276.383 0.562 0 40 CCAB CC[C@H](NC(=O)c1ccccc1Cn1cncn1)C(=O)O 237053182 YTDBXYDCFGNJBR-LBPRGKRZSA-N 288.307 0.919 0 40 CCAB CO[C@@H]1COC2(CCN(S(=O)(=O)C3CC3)CC2)C1 96093167 GSXHOKPEMBBLPS-JTQLQIEISA-N 275.370 0.749 0 40 CCAB O=C1C[C@H]2[C@@H](CCN2Cc2cccs2)N1CCO 96245866 FXGCWKRYNKJSIV-NEPJUHHUSA-N 266.366 0.916 0 40 CCAB CN(C)C(=O)C[C@H]1OC[C@H]2CN(C3CCOCC3)CC[C@H]21 96207154 JQNRSPSZSSZDEY-BPLDGKMQSA-N 296.411 0.981 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)CN 242574970 NMRBBKOHHVRJPC-HBNTYKKESA-N 274.773 0.507 0 40 CCAB CN[C@@H]1CO[C@@H]2CCN(C(=O)CC3CC3)C[C@@H]2C[C@@]1(C)O 257313196 URJFDNMMZZIGAE-DSJMHWKBSA-N 296.411 0.763 0 40 CCAB Cc1ccnc([C@@H]2CCN(C(=O)Cn3cccn3)C2)n1 257253202 JXXUXQYTZKPPLV-GFCCVEGCSA-N 271.324 0.998 0 40 CCAB O=C(O)CCC[C@@H](C(=O)O)n1cc(C(=O)O)ccc1=O 257294665 QVFDYBKMJWJTDZ-QMMMGPOBSA-N 283.236 0.427 0 40 CCAB Cc1n[nH]c(C)c1CCC(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257270841 MVWHFWGBQYYOIB-YRGRVCCFSA-N 281.356 0.350 0 40 CCAB CCOC[C@@H]1CCn2nccc2CN1S(C)(=O)=O 585096751 CBTGGEUXLXBFBR-NSHDSACASA-N 273.358 0.454 0 40 CCAB CC1(C)C[C@@H]2CN(C(=O)[C@@H]3CCC(=O)N3)CC[C@@H]2O1 585285907 TZFKQBCLDPZZEP-VWYCJHECSA-N 266.341 0.681 0 40 CCAB CCN(CC)c1ccc(CNS(C)(=O)=O)cn1 60757100 LQEWCJNATNXVHW-UHFFFAOYSA-N 257.359 0.977 0 40 CCAB CCC(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 64542646 UNYLGQLRJUNDAW-UHFFFAOYSA-N 290.367 0.914 0 40 CCAB CCOc1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)cn1 65604737 ADUHZSYEGNZRFP-NSHDSACASA-N 277.324 0.818 0 40 CCAB O=C(O)c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2 888106914 CKLGTKCOCJJVKT-ZETCQYMHSA-N 270.310 0.430 0 40 CCAB O=C(O)CN1CCN(c2ccc3c(c2)OCO3)C1=O 76365117 TWZSVHMTJQFCCA-UHFFFAOYSA-N 264.237 0.742 0 40 CCAB CCC[C@@H](C)CC1(CCO)C(=O)NC(=S)NC1=O 5560770 OBOCPCMQRKCAJW-MRVPVSSYSA-N 272.370 0.712 0 40 CCAB O=C(NC[C@H](OCCO)c1cccs1)[C@@H]1CCOC1 575605867 BXOIUBXXMOJYBO-MNOVXSKESA-N 285.365 0.951 0 40 CCAB NC(=O)NC(=O)COC(=O)/C=C/c1cccs1 3295213 ONQCWUQPNHJNLZ-ONEGZZNKSA-N 254.267 0.499 0 40 CCAB CCCn1c(SCc2noc(C)n2)n[nH]c1=O 27445374 HNUZLDJJKAXHKX-UHFFFAOYSA-N 255.303 0.965 0 40 CCAB O=C(O)CCN1CCN(CC(=O)N2CCCCCC2)CC1 35124607 GASIUZRUHFRFIJ-UHFFFAOYSA-N 297.399 0.481 0 40 CCAB O=C([C@@H]1CCOC1)N1CC(COc2cccnc2)C1 1775996078 TVFYEDHOPCSASF-GFCCVEGCSA-N 262.309 0.955 0 40 CCAB CN1C(=O)CC[C@H]1c1nc(CNC(=O)c2ccno2)no1 1775963861 HATGBRGKYKMRFM-ZETCQYMHSA-N 291.267 0.281 0 40 CCAB biogenic,in-vitro Cc1cnc(C(=O)N2CCC3(CCNC3=O)CC2)cn1 96062914 URQCGMLIEVKFDI-UHFFFAOYSA-N 274.324 0.527 0 40 CCAB Cc1cc(CCCNC(=O)CN2C(=O)CCC2=O)on1 253473798 YMCNDTQTVMTVQQ-UHFFFAOYSA-N 279.296 0.181 0 40 CCAB O=C(/C=C\c1cccnc1)NCc1nnc2c(O)nccn12 253405603 SRADZXIFEFEPFZ-ARJAWSKDSA-N 296.290 0.555 0 40 CCAB CCOC(=O)Cn1nc[n+]2nc(C)c(CC)c(O)c12 8826559 UTPGVIGZFNVDNG-UHFFFAOYSA-O 265.293 0.156 0 40 CCAB O=C(N[C@H]1CCCN(CC2OCCO2)C1)C1CC1 2086875539 ZGWMVTZOJJCUEL-NSHDSACASA-N 254.330 0.350 0 40 CCAB O=C(NCc1cccs1)C(=O)NCC1(O)CCCC1 42382707 QJXJMZSPMHCXHY-UHFFFAOYSA-N 282.365 0.786 0 40 CCAB CN1CC[C@H](C(=O)NCCc2nccs2)CC1=O 50450999 COZZIKKYJAANQH-VIFPVBQESA-N 267.354 0.670 0 40 CCAB COC(=O)C1=NO[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 100165845 ORKAAUQOTCPXKD-WCBMZHEXSA-N 292.222 0.243 0 40 CCAB CS(=O)(=O)NC(=O)CCc1nc(-c2ccccc2)no1 40543940 IKXSMOSCIBOUTN-UHFFFAOYSA-N 295.320 0.745 0 40 CCAB O=C(NCc1cnn(-c2ccccc2)c1)[C@@H]1C[C@H](O)CN1 40834446 FKSLJTFUEYKLPK-KBPBESRZSA-N 286.335 0.211 0 40 CCAB Cc1c(C(=O)NCCN2CCCCCC2=O)cnn1C 32309715 QNFYGFJVCPSWHF-UHFFFAOYSA-N 278.356 0.861 0 40 CCAB C[C@@H]1CN(C(=O)CCOC[C@@H]2CCCO2)C[C@@H]1N(C)C 78895321 NFEUZXFNEOVLES-RDBSUJKOSA-N 284.400 0.981 0 40 CCAB CC(C)NC(=O)CNCC1CCN(C[C@H](C)O)CC1 69569063 UPTOHYNMEMRKQQ-LBPRGKRZSA-N 271.405 0.193 0 40 CCAB COCCN(C)CCCNC(=O)c1cnc(C)cn1 41951253 ACWZDFPENSAAEN-UHFFFAOYSA-N 266.345 0.483 0 40 CCAB CN(CC(=O)O)C(=O)Cn1cnc2sccc2c1=O 37438424 DDBHKWCLWZQUDK-UHFFFAOYSA-N 281.293 0.001 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)c1n[nH]c(=O)c2ccccc12 37435018 UKIALBZBHIZRBB-SNVBAGLBSA-N 287.275 0.612 0 40 CCAB COC(=O)[C@@H](CN1CCN(C)CC1)[C@@H](O)c1ccncc1 22924167 PMPOLYPXINZKOK-KBPBESRZSA-N 293.367 0.152 0 40 CCAB C[C@H]1CN(C[C@@H](O)CN2CC(n3cccn3)C2)C[C@@H](C)O1 106844159 GZLZNAIWEVPBMG-VNHYZAJKSA-N 294.399 0.210 0 40 CCAB CN(C)c1ccc(S(=O)(=O)N2CCCC2)cn1 25747618 PFGVKFGRQWHTTD-UHFFFAOYSA-N 255.343 0.932 0 40 CCAB COc1cccc(CC(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)c1 107287215 SLNPWNWHEQXELM-DYEKYZERSA-N 279.336 0.486 0 40 CCAB C[C@H]1CO[C@H](C)CN1Cn1nc2ccccn2c1=O 26667413 NQZNBQFOUWBRHZ-WDEREUQCSA-N 262.313 0.563 0 40 CCAB Cc1cc(C(=O)NC[C@H]2CCS(=O)(=O)C2)no1 44457230 JRNBPKYTAOFXNO-MRVPVSSYSA-N 258.299 0.148 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)C[C@@H](C)O1 102308730 QGEBSPUADLHOLP-IXJGYNTHSA-N 283.324 0.500 0 40 CCAB COC(=O)Cc1c(C)[nH]c2nc(-c3ccncc3)nn2c1=O 10338666 YUMCLTQCZCGPMC-UHFFFAOYSA-N 299.290 0.504 0 40 CCAB CNS(=O)(=O)c1ccc(OCC(=O)O)c(C)c1 26468541 WXUUMJLOWFLDCW-UHFFFAOYSA-N 259.283 0.367 0 40 CCAB Cn1c(N)c(Sc2nc3ccccc3[nH]2)c(=O)[nH]c1=O 2197006 XNTWZWNEGBSSPS-UHFFFAOYSA-N 289.320 0.683 0 40 CCAB CCCn1c(C(=O)OC)cc2c(=O)n(C)c(=O)n(C)c21 36294429 MEQGBKUQUDCTDN-UHFFFAOYSA-N 279.296 0.235 0 40 CCAB O=C1NCCCC[C@@H]1Sc1nnnn1C[C@H]1CCCO1 11468760 NTXQCJQOFDPOKP-ZJUUUORDSA-N 297.384 0.613 0 40 CCAB O=C(O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 8699057 CPMVTLXGTKVQRJ-UHFFFAOYSA-N 284.337 0.078 0 40 CCAB NC(=O)c1ccc(C(=O)Nc2ncccc2O)nc1 63536094 NYWLEOFEUKBQOV-UHFFFAOYSA-N 258.237 0.533 0 40 CCAB COC(=O)c1ccc(Oc2cc(=O)n(C)c(=O)n2C)cc1 6219129 YWJIWZTYIJAGET-UHFFFAOYSA-N 290.275 0.663 0 40 CCAB O=S(=O)(N[C@@H]1CCCNC1)c1cccc(F)c1 19279708 GNENRVSFKFTRMK-SNVBAGLBSA-N 258.318 0.856 0 40 CCAB in-vitro CCCc1cc(=O)[nH]c(SCC(=O)N2CCCC2=O)n1 6503731 IFDVUXPEKPXUQP-UHFFFAOYSA-N 295.364 0.964 0 40 CCAB Cn1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)n1 9220082 MTQDZPSFNWORRE-UHFFFAOYSA-N 281.293 0.919 0 40 CCAB CC(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1 8316313 IQNKSNONHAGKLH-UHFFFAOYSA-N 289.335 0.983 0 40 CCAB CC[C@@H]1CN(C(=O)COCC2CC2)C[C@@H]1N1CCOCC1 84735855 LIIYYIFFZFRFOL-CABCVRRESA-N 296.411 0.982 0 40 CCAB O=C(CCn1cccn1)N1CCN(CC(F)F)CC1 71846705 LSTSEZOTFIMANX-UHFFFAOYSA-N 272.299 0.683 0 40 CCAB CCN1CCCC[C@@H]1C(=O)N[C@@H](C)CS(=O)(=O)CC 71904567 WGAHDBPDVLGAJS-NWDGAFQWSA-N 290.429 0.800 0 40 CCAB Cc1ccc(OCC(=O)N[C@H]2CCC(=O)NC2=O)cc1 89755681 MJOIVILTBDMIHL-NSHDSACASA-N 276.292 0.295 0 40 CCAB CC[C@@H](CO)N1CCN(C(=O)N(CC)CC)CC1 89943493 SMBZELULXAWBIO-LBPRGKRZSA-N 257.378 0.837 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)N[C@H](C)Cn2cccn2)C1 89904346 CCZCBTDCNAWBDN-DGCLKSJQSA-N 293.371 0.582 0 40 CCAB c1cnc(N2CC[C@@H]3[C@@H]2CCN3[C@@H]2CCOC2)nc1 306142283 WVLJIJSCPTYVOE-UPJWGTAASA-N 260.341 0.919 0 40 CCAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)O 34776318 BMEKJFPZQORUHW-UHFFFAOYSA-N 277.273 0.539 0 40 CCAB COc1nn(C)cc1C(=O)NCC1CCN(C)CC1 38572854 JRDQXQMFQUAURA-UHFFFAOYSA-N 266.345 0.500 0 40 CCAB Cc1nc(NCC[S@](C)=O)cc([C@@H]2CN(C)CCO2)n1 72387887 LOBQMOHBCZJJSJ-FKIZINRSSA-N 298.412 0.579 0 40 CCAB Cc1cc(C)nc(N2CCC(C(=O)NCCCO)CC2)n1 79488614 DSAGWUDXXIWTAV-UHFFFAOYSA-N 292.383 0.808 0 40 CCAB CCNC(=O)c1ccc(NCCN2CCOCC2)c(N)c1 212689161 CGEXPPNPVQAKPF-UHFFFAOYSA-N 292.383 0.763 0 40 CCAB Cc1nn(CC(=O)NC[C@H](C)n2cncn2)c(C)c1C 72398039 GNGVLZPLFMIQIV-VIFPVBQESA-N 276.344 0.777 0 40 CCAB Cc1oncc1C(=O)NCCn1nnc2ccccc2c1=O 225797912 NVSZMMKUGCMORW-UHFFFAOYSA-N 299.290 0.518 0 40 CCAB COC(=O)CN1CCN(C(=O)c2cscc2C)CC1 195571291 QJBOXSYNIGQDTL-UHFFFAOYSA-N 282.365 0.987 0 40 CCAB Ic1cncnc1N1CCOCC1 83813802 RXDLVSHQQDLYQX-UHFFFAOYSA-N 291.092 0.918 0 40 CCAB CCS(=O)(=O)Nc1cnc(N2CCOCC2)nc1 224274602 BYOSSDMTWVPCMN-UHFFFAOYSA-N 272.330 0.075 0 40 CCAB CN1CCN(C)C2(CCN(C(=O)c3ccc[nH]3)CC2)C1=O 96230026 BLQRRLQDGSDBBS-UHFFFAOYSA-N 290.367 0.393 0 40 CCAB Cn1cc(C[C@H]2[C@@H](O)CCN2Cc2nccn2C)cn1 96069941 CNOSTLPDWWUYAZ-STQMWFEESA-N 275.356 0.332 0 40 CCAB O=C([C@H]1CCCO1)N1CC[C@@]2(C[C@@H](n3cnnc3)CO2)C1 96072864 JQCDWYAKPZGKJA-YRGRVCCFSA-N 292.339 0.390 0 40 CCAB O=C1C[C@H]2[C@H](CCN2C(=O)c2cnccn2)N1CC1CC1 96245882 VDWIHGGTOGXPGI-STQMWFEESA-N 286.335 0.702 0 40 CCAB C[C@H]1COCCN1c1ncnc2c1cnn2CCO 97200248 ZOMGIQHECHFQRQ-VIFPVBQESA-N 263.301 0.044 0 40 CCAB CCN1CCN(C[C@H](C)CNS(=O)(=O)CC)CC1 96428386 CJBZZVALMVPJNG-GFCCVEGCSA-N 277.434 0.199 0 40 CCAB O=C(N[C@@H]1CCc2n[nH]c(=O)cc2C1)c1ccncc1 238896433 RBUNDGACQADWCO-LLVKDONJSA-N 270.292 0.452 0 40 CCAB CCCC[C@@H](N)C(=O)N1CCN(Cc2nccn2C)CC1 95466780 FIVMQAWAFXVGGZ-CYBMUJFWSA-N 293.415 0.582 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(C2CCCCC2)C1 257284362 PCJSTLRZJZAAJW-GFCCVEGCSA-N 253.390 0.929 0 40 CCAB Cc1cccnc1CN1CCN(C)C[C@H](C(=O)N(C)C)C1 257211704 BZZWLAQVKZROOS-AWEZNQCLSA-N 290.411 0.842 0 40 CCAB COCCNC(=O)NC[C@H](O)c1ccc2c(c1)CCN2C 96363037 NXZYYZMPRSFKBY-AWEZNQCLSA-N 293.367 0.658 0 40 CCAB O=C1CN(C(=O)c2cccc(Cn3ccnc3)c2)CCN1 44976944 FSUZFCNZNFOWRU-UHFFFAOYSA-N 284.319 0.503 0 40 CCAB COc1cccc(C(=O)N[C@@H]2CCN(C)C2=O)c1OC 78845182 PHIJGLONATWOAJ-SNVBAGLBSA-N 278.308 0.664 0 40 CCAB O=C(c1ccc(N2CCCC2)nn1)N1CCC(O)CC1 85436280 DCHRGYCIPJFCEF-UHFFFAOYSA-N 276.340 0.674 0 40 CCAB O=C1CC[C@H](NC(=O)[C@@H]2CCOc3ccccc32)C(=O)N1 89756035 BZSJINCJOALXIN-MNOVXSKESA-N 288.303 0.474 0 40 CCAB CC(C)(C)OC(=O)N1CCO[C@H](C(=O)NC2CC2)C1 134154621 HEHLGOHDZJLNSG-JTQLQIEISA-N 270.329 0.901 0 40 CCAB Cc1nccc(N2CC(CN(C)S(C)(=O)=O)C2)n1 1888844251 KXEGSORAKCBLGX-UHFFFAOYSA-N 270.358 0.113 0 40 CCAB COC(=O)c1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1 8092292 DEKBDNGZEYPJRZ-POHAHGRESA-N 273.248 0.575 0 40 CCAB O=C(Nc1n[nH]c(NC(=O)C(F)(F)F)n1)C(F)(F)F 5706358 PIIVXXVXTONMLG-UHFFFAOYSA-N 291.111 0.806 0 40 CCAB CC1=N[C@@H](C(=O)NCC(N)=O)Cc2c1[nH]c1ccccc21 5757847 QDIABRQRKUURDE-GFCCVEGCSA-N 284.319 0.503 0 40 CCAB Nc1nc2c(C(=O)N3CCOCC3)nnn2c2ccccc12 17125459 BOKJRPZPDJRUTN-UHFFFAOYSA-N 298.306 0.332 0 40 CCAB CC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1 3086554 JLDNRYWLNSBLAH-UHFFFAOYSA-N 274.276 0.977 0 40 CCAB CC(C)c1nn(CC(N)=O)c(=O)c2c1cnn2C(C)(C)C 35589872 DXZDSJLZQJQBRJ-UHFFFAOYSA-N 291.355 0.957 0 40 CCAB O=C([C@H]1CCOC1)N1CC[C@@H](n2cc(C3CC3)nn2)C1 390826361 JAIJCMHRDYWIQE-NWDGAFQWSA-N 276.340 0.965 0 40 CCAB NC(=O)CCn1ccn2nc3c(c2c1=O)CCCC3 1888853790 QVTVWMUOIRTTEV-UHFFFAOYSA-N 260.297 0.250 0 40 CCAB COc1cccc(-c2cc3c(=O)n(CC(N)=O)ccn3n2)c1 1888906304 VXWWBBUZKUDZTR-UHFFFAOYSA-N 298.302 0.657 0 40 CCAB Cc1noc([C@@]2(C)CCCN(S(C)(=O)=O)C2)n1 1848355603 OIDMUBTZVWINIX-JTQLQIEISA-N 259.331 0.691 0 40 CCAB C[C@]1(C(=O)N2CCc3ccccc3C2)CNCCO1 257221234 DOBOMIRUWCKWKK-OAHLLOKOSA-N 260.337 0.950 0 40 CCAB C=CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 36334929 ZETFJKJOGDXYHH-UHFFFAOYSA-N 296.348 0.832 0 40 CCAB CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]2O1 1565542689 VSDWMZBHIGRDCA-LPEHRKFASA-N 270.304 0.241 0 40 CCAB CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](C)O)c1 10017494 RYHGCWXOZLNANE-QMMMGPOBSA-N 279.296 0.081 0 40 CCAB O=C(NC[C@@]1(O)CCOC1)c1ccc(F)c(F)c1 229682647 IHSDCIMCRKBYDT-LBPRGKRZSA-N 257.236 0.846 0 40 CCAB CCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O 20362884 ITXJWRLNYSGFTE-UHFFFAOYSA-N 255.251 0.549 0 40 CCAB in-vitro COc1ccc([C@H](O)CNC(=O)c2nccnc2N)cc1 31571838 RTYIAJGUGYQASQ-LLVKDONJSA-N 288.307 0.531 0 40 CCAB O=S(=O)(NC[C@@H]1COc2ccccc2O1)c1cn[nH]c1 40808943 ZPTDRHCISSXSTI-SECBINFHSA-N 295.320 0.528 0 40 CCAB O=C(NCCC(=O)N1CCCC1)C1=COCCO1 32716720 LQWOCUNLONDFRS-UHFFFAOYSA-N 254.286 0.003 0 40 CCAB COCC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1 32764926 UYRPKCZGJSCCMJ-UHFFFAOYSA-N 276.292 0.921 0 40 CCAB CCCNC(=O)CNC(=O)COc1ccccc1 2634795 UISFDLZVWUDFIR-UHFFFAOYSA-N 250.298 0.708 0 40 CCAB CC(C)(C)c1cc(NC(=O)Cn2cnnn2)no1 76041859 PJGRWIIQZJRRPT-UHFFFAOYSA-N 250.262 0.597 0 40 CCAB COCC(=O)N(C)c1nnc(-c2cnccn2)s1 1348979 CORHFFKFIYKGQY-UHFFFAOYSA-N 265.298 0.604 0 40 CCAB CCS(=O)(=O)C[C@H](C)N(C)C(=O)c1cc(C)no1 78677011 GAMSIWMEQBXRAJ-VIFPVBQESA-N 274.342 0.878 0 40 CCAB O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1nncs1 4392557 ISIDSZGYIZBBIZ-LURJTMIESA-N 261.328 0.301 0 40 CCAB COc1ccc(OC)c2c1CC[C@]1(C2)NC(=O)NC1=O 6404097 BNOOVOFFZQZCBW-CQSZACIVSA-N 276.292 0.771 0 40 CCAB CN1CCC(N(C)C(=O)c2c(C(=O)O)cnn2C)CC1 12397494 SVDAISPCIDNIAA-UHFFFAOYSA-N 280.328 0.285 0 40 CCAB C[C@@](CO)(NC(=O)OCc1ccccc1)C(=O)O 1718538 QPGOJGJGAWHTFS-LBPRGKRZSA-N 253.254 0.748 0 40 CCAB CC(C)COC(=O)N1N=N[C@H]2[C@@H]3CC(=O)[C@H](O3)[C@@H]21 102984876 RIYZMZQPYVRIHO-QEYWKRMJSA-N 253.258 0.939 0 40 CCAB Cn1cnnc1SCCNS(=O)(=O)c1ccccc1 2331969 YAFFDKIIACQEHY-UHFFFAOYSA-N 298.393 0.886 0 40 CCAB C[C@@H](C(=O)NCCN1CCN(C)CC1)N1CCCCC1 23092677 WHCCBPACDDKOPI-AWEZNQCLSA-N 282.432 0.224 0 40 CCAB CCS(=O)(=O)N1CCC(NCc2c[nH]nc2C)CC1 36901693 ZZIKWSZKTKJGBI-UHFFFAOYSA-N 286.401 0.622 0 40 CCAB NC(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1 5046973 RQOUOCGRZZQBIE-VIFPVBQESA-N 278.337 0.890 0 40 CCAB C[C@@H]1CN(CCNC(=O)Cn2cccn2)C[C@@H](C)O1 65417550 ACOCRISSZBOVEJ-VXGBXAGGSA-N 266.345 0.109 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(c2cc(C)ncn2)C1 92700393 IMLXZQZOFXEJHX-JTQLQIEISA-N 270.358 0.303 0 40 CCAB O=C(CNc1ccc(-n2cnnn2)cc1)NCc1ccco1 65515876 SKXWTLLGOZPBPH-UHFFFAOYSA-N 298.306 0.984 0 40 CCAB C[C@H](NC(=O)CN1CCc2sccc2C1)C(N)=O 65612180 NDVBPCCUVSPDDK-QMMMGPOBSA-N 267.354 0.096 0 40 CCAB CCn1cc(S(=O)(=O)Nc2cc(C)nn2C)cn1 66247924 QQLCVLHHUBPPAB-UHFFFAOYSA-N 269.330 0.746 0 40 CCAB CC(C)c1nc(CN2CCO[C@@H](Cn3cncn3)C2)no1 70005042 KNSFVLNNEHXCBW-LLVKDONJSA-N 292.343 0.686 0 40 CCAB Cc1cc(OCc2cc(=O)n(C)c(=O)n2C)nnc1C 71883965 FYORLQBQYZLQTO-UHFFFAOYSA-N 276.296 0.070 0 40 CCAB COCCCNC(=O)Cc1nn(C)c(=O)c2ccccc12 9953056 TUHQUWGBUZXXRV-UHFFFAOYSA-N 289.335 0.629 0 40 CCAB COC(=O)[C@@H]1CN(Cc2cccnc2)C[C@@H](C)O1 89496954 YWULZLMHBHKTFA-PWSUYJOCSA-N 250.298 0.844 0 40 CCAB CC(=O)c1ccc(OC[C@@H](O)CN2CCOCC2)cc1 20347346 SSSRBUFYSWCOQT-AWEZNQCLSA-N 279.336 0.961 0 40 CCAB aggregator NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1 66339740 ANPTUIJETQUQQQ-VIFPVBQESA-N 276.262 0.827 0 40 CCAB CS(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1 36071021 KGMYFPKSMAONDU-GFCCVEGCSA-N 280.349 0.388 0 40 CCAB COC[C@](C)(O)CNC(=O)C(=O)Nc1cc(C)ccc1C 70643987 PWDALGFEIBNTMV-OAHLLOKOSA-N 294.351 0.756 0 40 CCAB Cc1cc(N2CCOCC2)nc(N(C)CC(=O)O)n1 217509869 NXOWMYNMVKMSBA-UHFFFAOYSA-N 266.301 0.142 0 40 CCAB Cc1ccnc(-n2nccc2NS(C)(=O)=O)c1 130169836 AHQYERYUKVYVKF-UHFFFAOYSA-N 252.299 0.947 0 40 CCAB Nc1ncc(C2=NO[C@H](C(=O)N3CCCCC3)C2)cn1 226079559 CPVNOEZVFHUOAA-NSHDSACASA-N 275.312 0.564 0 40 CCAB CC[C@@H]1C[C@@H]1NC(=O)NC[C@@](C)(O)c1cnn(C)c1 195530800 CSQBKLPVZFGTSK-SUZMYJTESA-N 266.345 0.725 0 40 CCAB CCc1ncc(S(=O)(=O)N[C@@H]2COC[C@@H]2OC)s1 333926149 VETKPNNGMNKDNB-SFYZADRCSA-N 292.382 0.398 0 40 CCAB COc1ncccc1C(=O)N1CC(Nc2ncccn2)C1 238831505 GAEIEXCHDVWOIH-UHFFFAOYSA-N 285.307 0.817 0 40 CCAB O=C(NC[C@@H]1C[C@H]2C=C[C@H]1CC2)N1CC[C@@H](O)[C@@H](CO)C1 333674736 DGFUJBIGOHFIMC-BTFPBAQTSA-N 294.395 0.973 0 40 CCAB CCC(=O)N1CC[C@@]2(COCc3cnc(N(C)C)nc32)C1 96244027 BVPOQHNQRVWPLT-HNNXBMFYSA-N 290.367 0.953 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C(=O)O 242648338 QSYZRGCBUDMZIR-DMDPSCGWSA-N 283.349 0.678 0 40 CCAB C[C@@H]1CCCC[C@@H]1Cn1c(=O)nc(N(C)C)n(N)c1=O 255187497 DXWJREUBDPNGAF-NXEZZACHSA-N 281.360 0.011 0 40 CCAB CC[C@@H](C(=O)O)N(C)S(=O)(=O)C[C@@H]1CCOC1 547910904 ZDKMWAJBPIUHHK-BDAKNGLRSA-N 265.331 0.148 0 40 CCAB C[C@H](CNC(=O)c1ncn(C(C)(C)C)n1)C(=O)O 574403263 BMKBTDSAFVTEGE-SSDOTTSWSA-N 254.290 0.484 0 40 CCAB COc1ccccc1OCC(=O)N1CCO[C@H](C(=O)O)C1 49864810 SMFJMFQXOSEVKC-LBPRGKRZSA-N 295.291 0.386 0 40 CCAB CC(C)(C)OC(=O)N1CCO[C@@H](C(=O)NC2CC2)C1 134154810 HEHLGOHDZJLNSG-SNVBAGLBSA-N 270.329 0.901 0 40 CCAB Cn1cc(C(=O)Nc2cnn(C3CCOCC3)c2)nn1 96123356 LWKXFZLIZCNKTO-UHFFFAOYSA-N 276.300 0.615 0 40 CCAB CCc1ncnc(N2CCC(NCCO)CC2)c1F 92689467 AAURMAFZOQJORN-UHFFFAOYSA-N 268.336 0.729 0 40 CCAB CC(=O)c1cccc(NC(=O)N2C[C@H](O)C[C@H]2CO)c1 95445360 RUGZLDLNUXJQQZ-QWHCGFSZSA-N 278.308 0.849 0 40 CCAB CC[C@H](O)[C@H]1CCCCN1C[C@H](O)CN1CCCC1=O 96424707 XWWGBUFRGDHLSK-MJBXVCDLSA-N 284.400 0.595 0 40 CCAB O=C(NC1[C@@H]2CNC[C@@H]12)c1cccc2c1OCCO2 102630352 ZVAMREHHSWWZHV-NXEZZACHSA-N 260.293 0.405 0 40 CCAB O=C1OC[C@]2(CO)COC[C@@H](Cc3ccccc3)N12 1772820916 ROGPGZMMPWOVDG-OCCSQVGLSA-N 263.293 0.811 0 40 CCAB O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 16989723 HTMHCYIBYXFDHW-IWDIQUIJSA-N 258.277 0.744 0 40 CCAB Nc1nc(=O)n([C@H]2CCCO2)cc1Br 17020735 MLCGLOWNMBQPKQ-ZCFIWIBFSA-N 260.091 0.897 0 40 CCAB CONC(=O)N1CCCN(CC(F)(F)F)CC1 166972793 TXSMWKSVMDEWIV-UHFFFAOYSA-N 255.240 0.827 0 40 CCAB COCCCn1cnnc1SCC(=O)NC(C)C 10832982 ULHDTZLMIUBEIB-UHFFFAOYSA-N 272.374 0.931 0 40 CCAB O=S(=O)(C1CC1)N1CCC[C@H](Oc2cnccn2)C1 225477577 AIQLBENFYYXYGA-JTQLQIEISA-N 283.353 0.812 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2nnc(C3CC3)s2)CCO1 1889073542 XKELGCLQKKYWPS-SNVBAGLBSA-N 294.380 0.899 0 40 CCAB COc1cnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)nc1 1889108407 ABHNUGUZZQUXQE-GFCCVEGCSA-N 292.339 0.313 0 40 CCAB CN(C)S(=O)(=O)c1c[nH]c(C(=O)NCC(F)(F)F)c1 31613953 ZNHREONCUSRMEK-UHFFFAOYSA-N 299.274 0.557 0 40 CCAB c1ccn2c(CNc3ccc4nnnn4n3)nnc2c1 12914660 WDMHTJUGOCNEFE-UHFFFAOYSA-N 267.256 0.174 0 40 CCAB O=C(NCc1ccccn1)c1cc(N2CCOCC2)ncn1 243391768 MMSHZUGFUUYSQU-UHFFFAOYSA-N 299.334 0.638 0 40 CCAB COCCN1CCO[C@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]21 1074244975 LYLNHGVFFPONEK-KBPBESRZSA-N 293.367 0.576 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1cc(F)ccc1F 9979890 DKTCBQQVWRYQCP-MRVPVSSYSA-N 272.251 0.790 0 40 CCAB CCOCC(=O)Nn1cnc2c(cnn2C(C)(C)C)c1=O 10250752 VUVZDWVFBKBPGE-UHFFFAOYSA-N 293.327 0.455 0 40 CCAB CN(C)c1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)ccn1 40513602 AWCHEQBBZIYJFQ-SNVBAGLBSA-N 283.353 0.065 0 40 CCAB Nc1nncn1C(=O)c1ccc(Br)o1 199788 XMNRTOHHXYLOED-UHFFFAOYSA-N 257.047 0.904 0 40 CCAB COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)Cn1cccn1 102746772 LEDAFFTZKHZKMI-UKJIMTQDSA-N 277.324 0.587 0 40 CCAB CC(C)[C@H]1NC(=O)N(CC(=O)N2CCCCC2)C1=O 57503517 CVEBQHYBMZTBRA-LLVKDONJSA-N 267.329 0.575 0 40 CCAB O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1CCCOC1 97107576 AJEFUKZFOIMVAF-SNVBAGLBSA-N 275.308 0.899 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 108527258 VFQSSQISXHZSIX-YLXHPXFOSA-N 286.397 0.573 0 40 CCAB NC(=O)CN(c1ccccc1)[C@H]1SC(=O)NC1=O 1317999 WRITZXLKGJYJMM-JTQLQIEISA-N 265.294 0.287 0 40 CCAB CCOC(=O)c1cn(CC)c2nc(SC)nn2c1=O 1428775 IFQOBDZQFZBSEH-UHFFFAOYSA-N 282.325 0.810 0 40 CCAB CN1CC[C@@H](C(=O)NC[C@@H]2CCCOC2)CC1=O 55924336 ODGLYVFCABSQBL-WDEREUQCSA-N 254.330 0.398 0 40 CCAB CONC(=O)[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 25827406 MQNPJFFDCONGEN-SECBINFHSA-N 264.281 0.726 0 40 CCAB C[C@H](c1nc(C(C)(C)C)no1)N1CCNC(=O)C1 29973009 YSNUBLXTZCXLSS-MRVPVSSYSA-N 252.318 0.860 0 40 CCAB CN1N=C(C(=O)N2CCC(N(C)C)CC2)CCC1=O 44934984 RZNXNQRFCLDKJD-UHFFFAOYSA-N 266.345 0.147 0 40 CCAB CC(=O)c1c[nH]c(C(=O)N2CCN(c3cnccn3)CC2)c1 11008539 AYHLOFVRBUUBSY-UHFFFAOYSA-N 299.334 0.970 0 40 CCAB CCn1cc(CNc2nc3nonc3nc2N(C)C)cn1 12704021 JCWSNEDECXQUTA-UHFFFAOYSA-N 288.315 0.907 0 40 CCAB CC(C)Oc1ncccc1CNC(=O)Cn1cnnn1 48304786 OCIVWTFGVQAFPG-UHFFFAOYSA-N 276.300 0.172 0 40 CCAB Cc1cccc(C2(C(=O)NCCS(N)(=O)=O)CC2)c1 69592672 BUAWIDFITGZWPM-UHFFFAOYSA-N 282.365 0.431 0 40 CCAB OCCN1CCN(Cc2ccc(-n3cccn3)cc2)CC1 48776127 OTLGKUMVUKJZEP-UHFFFAOYSA-N 286.379 0.982 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccnc(Cl)c1 13691341 SSYHQXSDBFVIEJ-UHFFFAOYSA-N 270.720 0.351 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccncc1 13686702 ZDRCZAZUNVEMJF-GFCCVEGCSA-N 276.340 0.621 0 40 CCAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(C)C 4370625 FNTAJVWHNCUZMP-UHFFFAOYSA-N 289.339 0.651 0 40 CCAB O=C(COc1ccc(-n2cnnn2)cc1)NC1CC1 6231349 KKTUJPWMYSXULJ-UHFFFAOYSA-N 259.269 0.320 0 40 CCAB O=C1CC[C@@H](C(=O)NC[C@H]2Cc3ccccc3O2)N1 65430272 RFIXZQHDRAAPOE-MNOVXSKESA-N 260.293 0.385 0 40 CCAB COCCN(C)CCCNC(=O)c1ccc(C)[nH]c1=O 65519728 AULICBDYVVVUEL-UHFFFAOYSA-N 281.356 0.381 0 40 CCAB CC(C)CCNC(=O)NC(=O)CSc1ncn[nH]1 6537092 GWYXFHDCAQEKHJ-UHFFFAOYSA-N 271.346 0.769 0 40 CCAB O=C(Cn1cnc2ccccc2c1=O)NC(=O)NC1CC1 9114264 OYHXPCODJWJASQ-UHFFFAOYSA-N 286.291 0.385 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@H](O)c2ccccc2)no1 9304629 SEEHKKYPHVWCNE-NSHDSACASA-N 289.291 0.771 0 40 CCAB C[C@H](Nc1cccc(CO)c1)C(=O)NC(=O)NC1CC1 71813424 FPHUNZYMNJVJET-VIFPVBQESA-N 277.324 0.968 0 40 CCAB CC1(C)CN(S(=O)(=O)N2CCCCC2)CC[S@@]1=O 89919664 IDTFDAIRGALQII-QGZVFWFLSA-N 294.442 0.560 0 40 CCAB CC1(C)CC(NC(=O)C(=O)NC2CC2)CC(C)(C)N1 170380523 RNBQTADBAZGMBW-UHFFFAOYSA-N 267.373 0.690 0 40 CCAB CCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21 49932422 GQCPDJNMPLYLHR-UHFFFAOYSA-N 254.311 0.633 0 40 CCAB COCCNC(=O)c1cc2c([nH]c1=O)CC[C@H](C)C2 49551320 LBZTVBZEMKHEAG-VIFPVBQESA-N 264.325 0.876 0 40 CCAB CC(C)[C@@H](C)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 44342999 XTBGQEYGRGNOSW-GHMZBOCLSA-N 276.402 0.819 0 40 CCAB CNC(=O)Cc1ccc(N(C)S(C)(=O)=O)cc1 225975988 ZJPARKGHBXAUKD-UHFFFAOYSA-N 256.327 0.371 0 40 CCAB O=C(N[C@@H]1CNC[C@H]1CO)OCc1ccccc1 199784912 SXLRAXWZYSBSDY-NWDGAFQWSA-N 250.298 0.493 0 40 CCAB CC(=O)N1CCC(N)(C(=O)NCc2ccncc2)CC1 91690304 JBLUHTXEPXOEMQ-UHFFFAOYSA-N 276.340 0.038 0 40 CCAB CCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CC1CC1 96056560 BLCWWISVHVEVTM-VXGBXAGGSA-N 286.397 0.811 0 40 CCAB N[C@@H]1CCN(c2ccc(=O)n(-c3ccccc3)n2)C1 96517256 QHPOOMNOIQJENQ-LLVKDONJSA-N 256.309 0.770 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)c1ccno1)CC2 96201490 JHATZJHYAXOLKS-SECBINFHSA-N 279.296 0.184 0 40 CCAB CC(=O)CC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CC(C)=O 95863291 HDTJSSDBVGFAIH-VXGBXAGGSA-N 282.340 0.488 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCN(CC(=O)NCC2CCC2)CC1 96441470 XMNNBXBVVRFHMG-TZMCWYRMSA-N 293.411 0.703 0 40 CCAB CN(C)CCOC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 247956019 CWALOFVVNJBARB-MMWGEVLESA-N 253.298 0.614 0 40 CCAB Cc1cc(CN2CCC(N3CCNC3=O)CC2)on1 52216642 GUQVEGNHBHELAB-UHFFFAOYSA-N 264.329 0.973 0 40 CCAB O=C(c1ncccn1)N1CCOC[C@H]1CCc1cnccn1 257228201 FSUHEQBXSUNKBK-CYBMUJFWSA-N 299.334 0.740 0 40 CCAB O=c1/c(=C/Nc2nccs2)sc2ncnn12 256055388 FDXWMXPQKOSEOA-HYXAFXHYSA-N 251.296 0.177 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)Cc3c[nH]cn3)CCO2)n1 257273174 NFNYAYLOSGEYQY-LLVKDONJSA-N 275.312 0.584 0 40 CCAB CCOc1ccc(N2CC[C@H](CN)S2(=O)=O)cc1 260786492 XPQSJNQCYCWPLD-GFCCVEGCSA-N 270.354 0.953 0 40 CCAB O=c1/c(=C/Nc2cccc(O)c2)sc2ncnn12 618254964 LBNRCDGSEHWWED-UITAMQMPSA-N 260.278 0.426 0 40 CCAB Cn1nc(CCC(=O)N=c2[nH]c3ccccc3[nH]2)ccc1=O 96123951 XUWCCVYWVYOBRJ-UHFFFAOYSA-N 297.318 0.650 0 40 CCAB Cc1c([C@@H](C)NS(=O)(=O)c2cnn(C)c2)cnn1C 46034260 QPCNEHQEUTWXEO-MRVPVSSYSA-N 283.357 0.502 0 40 CCAB Cn1nccc1/C=C/C(=O)N1CC[C@@](C)(C(=O)O)C1 62913184 STGUKIYKLDTSFE-ITDFMYJTSA-N 263.297 0.757 0 40 CCAB C[C@@H]1C(=O)NCCN1CC(=O)NCc1ccc(Cl)cc1 58343361 NSFBSOHBUGUTGN-SNVBAGLBSA-N 295.770 0.777 0 40 CCAB CCOC(=O)C(C(=O)OCC)c1ncccc1C(=O)O 2028699 OESRPSAOYLNTCR-UHFFFAOYSA-N 281.264 0.990 0 40 CCAB CSC(=S)N1CC(=O)N(C(=S)SC)CC1=O 5707027 OLOUVDGKWZIXDG-UHFFFAOYSA-N 294.448 0.953 0 40 CCAB Cc1cc(CCNC(=O)C2CCOCC2)nn1C 253397609 FUWKSAKQDDEMIH-UHFFFAOYSA-N 251.330 0.814 0 40 CCAB c1cc(C[C@@H]2COCCN(Cc3cc[nH]n3)C2)ncn1 1848353867 RQNKTMPFGZQHRP-LBPRGKRZSA-N 273.340 0.891 0 40 CCAB O=C1CN(C(=O)c2cc(-c3ccccc3)[nH]n2)CCN1 12525713 XDIPGONTJLKRSQ-UHFFFAOYSA-N 270.292 0.649 0 40 CCAB O=C1CN(C2CN(c3cc(C4CCC4)ncn3)C2)CCN1 1165115746 IBCARNRFVQKMAS-UHFFFAOYSA-N 287.367 0.365 0 40 CCAB COCCCN1CCO[C@H]2CN(C(=O)[C@H]3CC3(C)C)C[C@@H]21 2056223824 DVFHBIAQFOPEPD-RDBSUJKOSA-N 296.411 0.981 0 40 CCAB Cc1cc([C@H](O)CNC(=O)C(=O)Nc2ccon2)c(C)o1 1565519780 OZCBIUNAMZZNAM-SNVBAGLBSA-N 293.279 0.673 0 40 CCAB CCOC(=O)CCC(=O)N1CC[C@H](Oc2ccncn2)C1 575611055 RYKXOLYOKARPAN-NSHDSACASA-N 293.323 0.800 0 40 CCAB O=C([C@@H]1CCCO1)N1CCN(c2cccnc2)C(=O)C1 618257201 RHMUNHWRVIKSNX-LBPRGKRZSA-N 275.308 0.436 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]3CNC[C@@]3(C1)O2 100132237 JKEWRXWYSXKVEV-CWSCBRNRSA-N 254.330 0.984 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)C2(c3ccccc3)CCC2)CCO1 50852806 GZEKTHYVMDSMGF-ZDUSSCGKSA-N 288.347 0.821 0 40 CCAB COc1cc(-c2nc(CN)n[nH]2)cc(OC)c1OC 71596577 UKGMZWWSIONAJA-UHFFFAOYSA-N 264.285 0.956 0 40 CCAB CCN1CCCN(CC(=O)NC[C@@H]2CCCO2)CC1 69660755 QXHCESIDSGRJAI-ZDUSSCGKSA-N 269.389 0.309 0 40 CCAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccccc1 11905187 ZYDSUJOJLUDBHR-UHFFFAOYSA-N 259.265 0.565 0 40 CCAB CC(C)CNC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 3505893 CVWGROKVWOZOST-GHMZBOCLSA-N 266.341 0.934 0 40 CCAB Cc1cc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C 3869399 HLRUKOJSWOKCPP-DGAVXFQQSA-N 278.308 0.265 0 40 CCAB O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1ccco1 4179711 ZUDXEKSVPTUSMF-RCWTZXSCSA-N 265.265 0.774 0 40 CCAB O=C(O)[C@@H]1CC2(OCCO2)[C@@H]2CC[C@@H]3C[C@@]12C(=O)O3 104208189 IJRZBQUJTVNAGY-JXVAYASWSA-N 268.265 0.546 0 40 CCAB O=C(NC[C@@H]1CN2CCC[C@H]2CO1)c1ccccn1 61650421 ROZUEPKSVFPYDU-NWDGAFQWSA-N 261.325 0.675 0 40 CCAB CC(=O)NC(=O)N[C@H]1OC(=O)C(Cl)=C1Cl 3172067 NYALSNBKNBTFOV-YFKPBYRVSA-N 253.041 0.404 0 40 CCAB CCOCCN1CCN([C@H](CC)C(N)=O)C[C@@H]1CC 106777372 PCNBRQKRFOBSIE-QWHCGFSZSA-N 271.405 0.683 0 40 CCAB C[C@@H]1Oc2ccc(Nc3ccc4nnnn4n3)cc2NC1=O 12515243 WQXAFJRTFDVOKN-ZETCQYMHSA-N 297.278 0.982 0 40 CCAB CS(=O)(=O)NC1CCN(C(=O)c2ccoc2)CC1 44893907 MOQQSPIMSWUHMA-UHFFFAOYSA-N 272.326 0.433 0 40 CCAB O=C1NCCCC[C@H]1NC(=O)N1CCSCC1 44968024 RJTNFGRVRIHSHP-SECBINFHSA-N 257.359 0.414 0 40 CCAB COC(=O)[C@H](NC(=O)CN(C)C(=O)OC)c1ccccc1 58343875 PELRRHYKCMHLBI-GFCCVEGCSA-N 294.307 0.715 0 40 CCAB Cn1c(=O)ccn(CC(=O)N[C@H]2CCc3ccccc32)c1=O 48129657 GEMWMZSXLICGOU-ZDUSSCGKSA-N 299.330 0.351 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)NC1CCC(O)CC1 45548723 DXOAEXPUDFWFCL-UHFFFAOYSA-N 266.345 0.865 0 40 CCAB O=S(=O)(NCC[C@H]1CCNC1)c1ccccc1 110797125 OWRVQWDPQXNKBD-LLVKDONJSA-N 254.355 0.965 0 40 CCAB NC(=O)NC(=O)CN1CCCc2cc(F)cc(F)c21 36754061 KRFISFUZTJVROM-UHFFFAOYSA-N 269.251 0.912 0 40 CCAB CNC(=O)C(=O)NCC(=O)Nc1ccccc1C(C)C 12862698 MUSPZEXJBPLZEP-UHFFFAOYSA-N 277.324 0.611 0 40 CCAB COCCNC(=O)CCn1c(=O)oc2ccccc21 4035717 ZLWDXUSNFHUWCL-UHFFFAOYSA-N 264.281 0.747 0 40 CCAB CCCN1C(=O)[C@@H](NC(=O)C(N)=O)c2ccccc21 9484510 FJGWKGNLYHXYHT-JTQLQIEISA-N 261.281 0.086 0 40 CCAB Nc1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 19394462 MBQOEEBIICFDSC-SNVBAGLBSA-N 254.311 0.186 0 40 CCAB NC(=O)C1CCN(CC(=O)Nc2cccnc2Cl)CC1 4717976 DYWHALJQMMOCCK-UHFFFAOYSA-N 296.758 0.871 0 40 CCAB COc1cc(C(=O)NN2CCOCC2)cc(OC)c1OC 5675439 APZNYDSXJUYSSR-UHFFFAOYSA-N 296.323 0.689 0 40 CCAB Cc1nn(C)c(C)c1/C=C/C(=O)O[C@H](C)C(N)=O 5774799 UOCAEAAIZIJYMO-VUHVRTRXSA-N 251.286 0.467 0 40 CCAB CC[C@@](NC(=O)[C@@H]1CCCOC1)(C(N)=O)C(C)C 96005965 JKWAVGICUOBMOQ-MFKMUULPSA-N 256.346 0.819 0 40 CCAB C[C@H](Sc1nnnn1C(C)(C)C)C(=O)NC(N)=O 8250415 KBGYENVPOPZSPD-YFKPBYRVSA-N 272.334 0.104 0 40 CCAB CN1CC[C@@H](NC(=O)[C@H]2CSc3ccccc3O2)C1=O 97002357 DVVFVLKIPUXVCD-MWLCHTKSSA-N 292.360 0.887 0 40 CCAB CCN(CC)CC(=O)N1CCC[C@H](n2cncn2)C1 72234967 DOJLEWHEORJHRT-LBPRGKRZSA-N 265.361 0.783 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)COCc1ccccc1 88375433 YDDXZEDEFWNKCC-LBPRGKRZSA-N 279.292 0.515 0 40 CCAB C[C@H]1C[C@@H]1C(=O)N1CCN(CCNC(=O)C2CCC2)CC1 95953593 RUEZAZARMLKNKY-JSGCOSHPSA-N 293.411 0.703 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)c2cc3ccccc3[nH]c2=O)C1 89873017 HIKWCSXJFWJLGH-NSHDSACASA-N 299.330 0.866 0 40 CCAB NC(=O)c1ccc(NC(=O)C(=O)N2CCCCC2)cc1 32119176 DHFHXPRLZHGSES-UHFFFAOYSA-N 275.308 0.737 0 40 CCAB CCSc1nnc(CCn2ccc(=O)[nH]c2=O)o1 75490420 FHRWIISSNSPIAP-UHFFFAOYSA-N 268.298 0.274 0 40 CCAB COc1ccc(CNC(=O)N[C@H]2CNC(=O)C2)cc1OC 75158315 WLNDKPYISKXAFB-SNVBAGLBSA-N 293.323 0.392 0 40 CCAB NC(=O)c1cc(N2C[C@@H](C(N)=O)CC2=O)ccc1Cl 45953271 RTZPMHBESZAUHB-LURJTMIESA-N 281.699 0.277 0 40 CCAB COC(=O)N1Cc2ccc(O)cc2C[C@H]1C(=O)O 40447956 LAGXLPINSLZGSO-JTQLQIEISA-N 251.238 0.970 0 40 CCAB CNC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21 48689168 XPVJJJNUUUSCFC-UHFFFAOYSA-N 281.337 0.327 0 40 CCAB COCCN1CC[C@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2C1=O 96249045 VYUJCKYNNQEQPN-RYUDHWBXSA-N 291.351 0.582 0 40 CCAB CC[C@@H](NC(=O)c1ccccc1Cn1cncn1)C(=O)O 236967025 YTDBXYDCFGNJBR-GFCCVEGCSA-N 288.307 0.919 0 40 CCAB CC(C)CNC(=O)N1CCOC2(CCNCC2)C1 96074713 OVLNGKZBPMEOHV-UHFFFAOYSA-N 255.362 0.806 0 40 CCAB CO[C@@H]1CO[C@@]2(CCCN(C(=O)c3ccncn3)C2)C1 96107426 FOXBRKPHPNIIAZ-FZMZJTMJSA-N 277.324 0.887 0 40 CCAB COc1nccc(NC(=O)N2CCO[C@H]([C@@H](C)O)C2)n1 333858989 YYHOFYYTMQIDGR-BDAKNGLRSA-N 282.300 0.099 0 40 CCAB COCC(=O)N1CCCn2nnc(Cn3cccc3)c2C1 96259513 BXTQULAWVNVFGN-UHFFFAOYSA-N 289.339 0.507 0 40 CCAB CCOC[C@H]1CN(S(=O)(=O)CC)Cc2nn(C)cc21 96060409 HHULIYSBTSDKCQ-SNVBAGLBSA-N 287.385 0.706 0 40 CCAB CN1CCC[C@]2(CCN(S(=O)(=O)c3cn(C)cn3)C2)C1 96215232 QVCCWEOLPCMWHQ-ZDUSSCGKSA-N 298.412 0.527 0 40 CCAB NCC(=O)N1C[C@H]2CCC[C@H](Cc3cnccn3)[C@H]2C1 257216821 CWFIGTHIXRVQST-YRGRVCCFSA-N 274.368 0.853 0 40 CCAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)O)cn1 261913139 YRERPWUHOHDTSZ-UHFFFAOYSA-N 274.298 0.185 0 40 CCAB CO[C@](C)(CNC(=O)C(N)=O)c1cccc(Cl)c1 96393186 VINKTDZEWNTCJX-GFCCVEGCSA-N 270.716 0.803 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1C(=O)c1coc(C)n1 585275836 ALMSTNPNHDHFOC-AWEZNQCLSA-N 295.339 0.740 0 40 CCAB COc1ccc(CN(C)[C@@H]2COC[C@@H](O)[C@H]2O)cc1F 585290794 FZEBQGJYKQGWJG-BZPMIXESSA-N 285.315 0.387 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1coc(C)n1 585275912 AXTKSWBERRYTRF-ZDUSSCGKSA-N 281.312 0.480 0 40 CCAB COc1ncnc2c1CCN(C(=O)C1(F)CC1)CC2 585110510 UFTPLADIGYCXGD-UHFFFAOYSA-N 265.288 0.915 0 40 CCAB CC(C)C[C@](C)(NC(=O)CCNC(=O)[C@H]1C[C@H]1C)C(N)=O 84686809 ZRBSBAFGRSVYFX-ZETOZRRWSA-N 297.399 0.555 0 40 CCAB Cc1cncc(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 302102531 LWDVQWXZFYNJLZ-ZDUSSCGKSA-N 290.367 0.860 0 40 CCAB CCc1ncnc(N2CCOC[C@H]2CCO)c1F 96492828 AYYLVHATZYPTRO-SECBINFHSA-N 255.293 0.766 0 40 CCAB O=S1(=O)CCN(Cc2noc(-c3ccccc3)n2)CC1 96404023 KFQRALVERNVLEK-UHFFFAOYSA-N 293.348 0.967 0 40 CCAB COCc1nsc(N2CCN(c3cnsn3)CC2)n1 1889090366 QBGZTBHYDHHPGL-UHFFFAOYSA-N 298.397 0.863 0 40 CCAB CN(Cc1cccs1)C(=O)Cn1c(=O)ccn(C)c1=O 13009718 WBRMHOMVFQXWJK-UHFFFAOYSA-N 293.348 0.267 0 40 CCAB O=S(=O)(c1cccs1)N1CC[C@H](n2ccnn2)C1 206933641 JXTHGTPFZXBWRX-VIFPVBQESA-N 284.366 0.975 0 40 CCAB Cn1nc2c(cc1=O)C[C@@H](C(=O)NC[C@H]1CCCO1)CC2 238970454 ZIZGWPKOPFVIOH-CMPLNLGQSA-N 291.351 0.180 0 40 CCAB O=C(c1cccnc1O[C@H]1CCOC1)N1CC(O)C1 244955837 GBXCHVUVXYTJFI-JTQLQIEISA-N 264.281 0.066 0 40 CCAB COc1cc(N2CCN(c3ncncc3F)CC2)ncn1 1889090946 RWNFOFZXCIIKIT-UHFFFAOYSA-N 290.302 0.741 0 40 CCAB O[C@H]1COC[C@@H]1N1CCC(c2[nH]nc3ncccc23)CC1 1848356230 XWOOFPIVTOTKPM-STQMWFEESA-N 288.351 0.897 0 40 CCAB O=c1[nH]c2ccccc2cc1CN[C@@H]1CCS(=O)(=O)C1 20133366 RJSMKERMSDXVGJ-GFCCVEGCSA-N 292.360 0.805 0 40 CCAB CCOC(=O)C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC1=O 953019015 JKRZQCWWTMOYMN-SECBINFHSA-N 299.323 0.945 0 40 CCAB Cn1nnc2c(NCCCn3ccnc3)ncnc21 4317526 WVDADAMULFFUCB-UHFFFAOYSA-N 258.289 0.457 0 40 CCAB c1cnn(-c2cc(NCCn3cncn3)ncn2)c1 1888899284 IPEMENRJIDYTIX-UHFFFAOYSA-N 256.273 0.366 0 40 CCAB NC(=O)C(=O)NCc1ccc(C(=O)c2ccco2)s1 206680529 SECARVISCRZGTJ-UHFFFAOYSA-N 278.289 0.674 0 40 CCAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(N)=O)cc1 10745861 FECMKDZDRSAXDZ-NSHDSACASA-N 284.337 0.334 0 40 CCAB CCOC(=O)c1[nH]c(CC(=O)O)c(C(=O)OC)c1C 1593120 WXEYSHVJIRSXDS-UHFFFAOYSA-N 269.253 0.914 0 40 CCAB COC(C)(C)c1noc(-c2ccc(=O)n(C)n2)n1 79061879 IVUZRPZKGNRYSG-UHFFFAOYSA-N 250.258 0.712 0 40 CCAB COCCC(=O)OCCCCOC(=O)CCOC 4721074 ABTZJFNWQYQKQH-UHFFFAOYSA-N 262.302 0.926 0 40 CCAB CCNC(=O)CN(C)CC(=O)N1CCc2ccccc21 47262839 SPUGYTYVXASQOD-UHFFFAOYSA-N 275.352 0.644 0 40 CCAB O=C(Nc1nncs1)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102303614 ZHVIVBKDPMXKCM-YTLHQDLWSA-N 269.282 0.355 0 40 CCAB O=C(Cn1nnc2ccccc21)N[C@@H]1CCCCNC1=O 42479996 HUCOVRAIEZQIGZ-LLVKDONJSA-N 287.323 0.216 0 40 CCAB CN(CC(=O)/N=c1/sccn1C)C(=O)c1ccco1 104620305 BIVUMHQUJCCZJD-OUKQBFOZSA-N 279.321 0.879 0 40 CCAB CCc1cc(C(=O)N2CCN(CC(N)=O)CC2)sc1C 54481810 FAYGEQJHXKNPGM-UHFFFAOYSA-N 295.408 0.862 0 40 CCAB O=C1CNC(=O)N1C[C@H](O)COCc1ccccc1F 24085151 FLHZVMAPDRYEEB-JTQLQIEISA-N 282.271 0.255 0 40 CCAB C[C@@H](Oc1cccc(F)c1)C(=O)N1CCNC(=O)C1 24644273 SLDDCTWCCMCUNM-SECBINFHSA-N 266.272 0.551 0 40 CCAB CC(C)CNC(=O)NC(=O)CN1CCC[C@H]1C(=O)N(C)C 24925866 BJWUZGKWTDMACC-NSHDSACASA-N 298.387 0.021 0 40 CCAB O=C(Cn1ccccc1=O)N=c1[nH]c2ccccc2[nH]1 57531674 BZXKWMVEGLDQRK-UHFFFAOYSA-N 268.276 0.785 0 40 CCAB CCOC(=O)CSc1nc2ccccc2c(=O)n1N 1861407 WZDHXHNXGOBFRM-UHFFFAOYSA-N 279.321 0.766 0 40 CCAB CNC(=O)COC(=O)c1cncc(Br)c1 3249424 RFPWWIHKVHDWRZ-UHFFFAOYSA-N 273.086 0.747 0 40 CCAB Cn1nnnc1SC[C@@H]1CNC(c2ccccc2)=NO1 57743111 ANHJBERBMSIGNM-JTQLQIEISA-N 290.352 0.652 0 40 CCAB CC[C@H](C)NC(=O)CN1CCN(C(=O)c2ccoc2)CC1 27467889 RLNFWZYHGOYZFC-LBPRGKRZSA-N 293.367 0.952 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)N[C@H](C)Cn1cccn1 44955084 JWGYOMDLSFKROP-QWHCGFSZSA-N 295.387 0.292 0 40 CCAB CC[C@@H](O)CN(CC(=O)NC(=O)NC)c1ccccc1 58329821 FOWONZUXJJAJEG-GFCCVEGCSA-N 279.340 0.720 0 40 CCAB NC(=O)Cn1c(-c2cccc(Br)c2)noc1=O 58343295 WMXJTSSNIGKTJR-UHFFFAOYSA-N 298.096 0.751 0 40 CCAB Cn1cnc(S(=O)(=O)NCc2ccccn2)c1Cl 27934374 INGCQVBHAUTFKS-UHFFFAOYSA-N 286.744 0.947 0 40 CCAB NC[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CCO1 11887494 DULRILILBLOSSG-SNVBAGLBSA-N 290.772 0.688 0 40 CCAB COCC(=O)N1CCN(C(=O)CCc2ccsc2)CC1 49245015 LHXKYJCXVQYGIR-UHFFFAOYSA-N 296.392 0.998 0 40 CCAB CCNC(=O)Nc1cccc(C(=O)NCCO)c1C 71823868 KSGDLGAAOWCRRE-UHFFFAOYSA-N 265.313 0.859 0 40 CCAB Cn1ncc2c(=O)n(CC(=O)Nc3ccccc3)cnc21 9048974 PJFXCFPYXDMFCN-UHFFFAOYSA-N 283.291 0.769 0 40 CCAB Cn1c(SCC(=O)N2CCNC2=O)nnc1C1CC1 9218045 QGFTYMXSSYATAV-UHFFFAOYSA-N 281.341 0.336 0 40 CCAB O=C(NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 7070947 XJASONFFGWFKET-LLVKDONJSA-N 253.323 0.738 0 40 CCAB Cc1ccc2ncc(CNCCNC(=O)c3cc[nH]n3)n2c1 96500142 ZAAOIIFHPJUCGM-UHFFFAOYSA-N 298.350 0.885 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC2 7309419 YXARSRRJVGLZRD-UHFFFAOYSA-N 296.392 0.884 0 40 CCAB CN1N=C(C(=O)N2CCC[C@@H](n3cccn3)C2)CCC1=O 69373854 HVENKDLBLPOFLD-LLVKDONJSA-N 289.339 0.655 0 40 CCAB CN(C)CC(=O)N[C@@H](CC(N)=O)C1CCCCC1 97165039 PSPMBCDINGPOAH-NSHDSACASA-N 255.362 0.489 0 40 CCAB CC(CO)(CO)NC(=O)c1ccc(-n2cccc2)nc1 97163960 LEJIQXWQUOUXAU-UHFFFAOYSA-N 275.308 0.345 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNC[C@@H]1CCCN1C 65624160 BZWSKORSAJDBOC-LBPRGKRZSA-N 265.405 0.978 0 40 CCAB O=C(Cn1cncn1)NC[C@]1(O)CCCc2ccccc21 72298135 TYOPTFNSUZYJSU-OAHLLOKOSA-N 286.335 0.618 0 40 CCAB C[S@@](=O)C[C@@H](NC(=O)C(=O)NC1CC1)c1ccccc1 72306127 DAKRMXISZVYOOY-ODXCJYRJSA-N 294.376 0.501 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CC[C@@H]1CCCO1 88374809 RFCPJUXNKNWYNJ-UWVGGRQHSA-N 257.286 0.258 0 40 CCAB Nc1nc(N)c2c(I)n[nH]c2n1 89222396 WRILOVVXQWXBHF-UHFFFAOYSA-N 276.041 0.122 0 40 CCAB CCC[C@H](C)NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 9953325 UGQIIRWNOKIOCI-JTQLQIEISA-N 289.335 0.995 0 40 CCAB O=C(OCCn1cncn1)c1ccc(-n2ccnn2)cc1 89852335 LHZOFNPWURLKTK-UHFFFAOYSA-N 284.279 0.716 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@@H](O)c2ccsc2)no1 56906434 TXMAJTDEUOXFCO-SECBINFHSA-N 295.320 0.833 0 40 CCAB Oc1ccc(-c2nc(CN3CCNCC3)n[nH]2)cc1 64875481 KGNGNJFNLCVALM-UHFFFAOYSA-N 259.313 0.583 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)CCOc2ccccc2)CCO1 72379898 BEJZYKZYRLENFW-HNNXBMFYSA-N 292.335 0.558 0 40 CCAB O=C(CC1CCN(c2ncccn2)CC1)NCCO 72381153 PCEFDKVOCXCOTP-UHFFFAOYSA-N 264.329 0.192 0 40 CCAB CCOc1ccccc1C(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468657 BPLBDNPYPXFBPZ-NQBHXWOUSA-N 279.336 0.947 0 40 CCAB COC(=O)[C@H]1C[C@@H](O)CN1Cc1ncoc1C(C)C 195578117 PSQHWOPPVPHSBI-MWLCHTKSSA-N 268.313 0.906 0 40 CCAB O=C(CC1CCCC1)NC[C@H]1Cn2nncc2CO1 96199141 LEXQOSSUJYQLBI-LBPRGKRZSA-N 264.329 0.873 0 40 CCAB O=C(NCCN1CCOCC1)N1CCC=C(F)C1 95996656 VEEHJGVGBLQCAW-UHFFFAOYSA-N 257.309 0.587 0 40 CCAB Cc1nc(S(=O)(=O)NC[C@@](C)(O)c2ccco2)cn1C 96483553 KDYSZJKVEMBYLW-GFCCVEGCSA-N 299.352 0.508 0 40 CCAB CCOC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2nn(C)cc21 96060410 IVOUZFIJVWWPMD-JTQLQIEISA-N 299.396 0.848 0 40 CCAB O=C1NCCc2ccc(NC(=O)N3CCNC3=O)cc21 96103674 GMVSKYLAJCTXGO-UHFFFAOYSA-N 274.280 0.530 0 40 CCAB O=C(Cc1ccc(-n2cnnn2)cc1)NCc1cccnc1 96118412 GMTGNDXIMNGJDI-UHFFFAOYSA-N 294.318 0.916 0 40 CCAB CSc1ccc([C@H](O)CNS(C)(=O)=O)cc1 96103178 HHMQPRAAFXVFBT-SNVBAGLBSA-N 261.368 0.991 0 40 CCAB Cn1cnc(CCN2C(=O)c3ccccc3C2=O)n1 95532204 DCNTXKFLBGNBJT-UHFFFAOYSA-N 256.265 0.654 0 40 CCAB O=C(O)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1 96024191 UZMIOMBPTDFTQY-SNVBAGLBSA-N 273.296 0.963 0 40 CCAB Cc1cccc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)n1 257253242 JYCGUFITGKGGTQ-RYUDHWBXSA-N 275.308 0.120 0 40 CCAB Cc1ncsc1C(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1 257214408 CLWHGULULXDXQG-DTWKUNHWSA-N 281.337 0.181 0 40 CCAB CC(=O)NC[C@@H]1CN(c2ccnc3ccncc23)CCO1 267986204 QEDIVTLLYYGUPQ-GFCCVEGCSA-N 286.335 0.971 0 40 CCAB CN1C[C@@H](CO)CC12CN(c1ncc(F)cn1)C2 585093913 PEJJPLFIBBFKCH-VIFPVBQESA-N 252.293 0.119 0 40 CCAB Nc1cnn(CCF)c1C(=O)NC[C@H]1CCCO1 685936069 CTFUUOMPRLTJCI-MRVPVSSYSA-N 256.281 0.344 0 40 CCAB CN(C)CCNC(=O)c1c(N)cnn1CC(F)(F)F 685936455 YDFAXOKLEUVPFX-UHFFFAOYSA-N 279.266 0.319 0 40 CCAB Cc1ccncc1NC(=O)C(=O)NCC(C)(C)N(C)C 97212361 SFDAWWMBIXVOEQ-UHFFFAOYSA-N 278.356 0.785 0 40 CCAB CCOC[C@H](O)CN1CCCC[C@@H]1CN1CCOCC1 75969063 RVQZKEZYTGZOSQ-HUUCEWRRSA-N 286.416 0.571 0 40 CCAB COc1ccc2c(c1)N[C@H](C1CCNCC1)NS2(=O)=O 12148061 FOUYXXVVWGFLMB-ZDUSSCGKSA-N 297.380 0.725 0 40 CCAB CC(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCCN2)n1 19760303 NCGSTWPLSQHXEU-GFCCVEGCSA-N 277.372 0.945 0 40 CCAB CCN([C@@H]1CCOC2(CCNCC2)C1)S(C)(=O)=O 205703554 HVSVHEBAIOPUBG-LLVKDONJSA-N 276.402 0.569 0 40 CCAB C[C@@H](O)CNC(=O)c1ccnc(OCC2CC2)c1 253406958 VIXWYQKCQQIMSD-SECBINFHSA-N 250.298 0.981 0 40 CCAB COc1nc(CNC(C)=O)nc(N2CCCCC2)n1 575604028 OMMGVSFJCGNJTD-UHFFFAOYSA-N 265.317 0.507 0 40 CCAB CC(C)CCNC(=O)NC(=O)CN1C[C@@H](C)O[C@H](C)C1 23991074 JRAUNGLFMDPZKG-VXGBXAGGSA-N 285.388 0.968 0 40 CCAB Cc1ccccc1NC(=O)Cn1cc(C)c(=O)[nH]c1=O 27788994 NBLIJXNCBNFJNL-UHFFFAOYSA-N 273.292 0.792 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)NCCn1cccc1 225648840 SOGKJSBAYRLPMG-UHFFFAOYSA-N 275.308 0.625 0 40 CCAB COc1ccc(CCS(=O)(=O)NCC2(CO)CC2)cc1 49462525 KBLNYZUTXMCMHQ-UHFFFAOYSA-N 299.392 0.930 0 40 CCAB NS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1 40489801 ZQUGXEQJZULYIT-UHFFFAOYSA-N 289.788 0.661 0 40 CCAB COCCCNS(=O)(=O)N(C)Cc1ccccc1 40497218 DEHHNKPTDQAPFW-UHFFFAOYSA-N 272.370 0.989 0 40 CCAB O=C(Nc1ccc(C(=O)O)cc1)N[C@@H]1CCS(=O)(=O)C1 40532927 FYPKVQVWPUDNIL-SNVBAGLBSA-N 298.320 0.693 0 40 CCAB CS(=O)(=O)NCc1ccc(Cn2cccn2)cc1 32837473 KZUKWXSGUZICML-UHFFFAOYSA-N 265.338 0.981 0 40 CCAB CNC(=O)CN(C)C(=O)CCc1nc(C(C)(C)C)no1 32923885 IZVQMYXSLRMMLA-UHFFFAOYSA-N 282.344 0.504 0 40 CCAB O=C(O)CCNC(=O)Cc1cc(=O)oc2cc(O)ccc12 490876 QLSUBFSMMXVCSW-UHFFFAOYSA-N 291.259 0.632 0 40 CCAB biogenic Cc1ccc(CC(=O)N[C@@H]2CCC[C@@H]2C(N)=O)cn1 78947176 YOWIWHLIMCWWKI-NWDGAFQWSA-N 261.325 0.703 0 40 CCAB O=C1c2ccccc2C(=O)N1CCCn1cnnc1 22996824 XKXIIDFKNGPKQV-UHFFFAOYSA-N 256.265 0.964 0 40 CCAB CC(=O)OC[C@H]1CCC(=C2C(=O)OC(C)(C)OC2=O)N1 102921125 CJGFOSCWUPZHBY-MRVPVSSYSA-N 283.280 0.392 0 40 CCAB COc1ccc(NC(=O)[C@H](NC(C)=O)C(=O)O)cc1 1390217 HHBHAFIUCZUURD-JTQLQIEISA-N 266.253 0.223 0 40 CCAB Cc1cccc(-n2nnnc2Cn2cc(N)cn2)c1 96517650 PFKNEDIFTQCJSL-UHFFFAOYSA-N 255.285 0.798 0 40 CCAB C[C@@H](NC(=O)CN1CCO[C@@H](CN(C)C)C1)C1CC1 106787505 WLQKSFOCSHRRDQ-YPMHNXCESA-N 269.389 0.164 0 40 CCAB CNC(=O)C(=O)Nc1cccc(CSCC(=O)OC)c1 69894120 NDWPJSWKUFWETK-UHFFFAOYSA-N 296.348 0.777 0 40 CCAB COC(=O)CNC(=O)c1cc(=O)c2ccccc2o1 3215549 XTFBLQGLFQBXDT-UHFFFAOYSA-N 261.233 0.696 0 40 CCAB Cc1cnn(-c2ccncc2NC(=O)[C@H]2COCCO2)c1 179272622 QGWDDKLOSMUKDB-CYBMUJFWSA-N 288.307 0.930 0 40 CCAB O=C1CN(CC(=O)N2CCc3sccc3C2)CCN1 57937986 YAFLNMYGYLGTLZ-UHFFFAOYSA-N 279.365 0.065 0 40 CCAB CC(C)Nc1ncc(CNCCN2CCOCC2)cn1 62718444 JZTCEXZWYZRMET-UHFFFAOYSA-N 279.388 0.719 0 40 CCAB CCn1cnnc1CNC[C@H]1CNc2ccnn2C1 58305355 SSCNQZPQAZULCI-JTQLQIEISA-N 261.333 0.326 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccccc1O 58490102 BRTGXEPQVMJEDZ-UHFFFAOYSA-N 289.291 0.649 0 40 CCAB C[C@@H](OC(=O)c1ccc(Cn2cccn2)cc1)C(N)=O 10820230 LCLDFSKTOMOCHE-SNVBAGLBSA-N 273.292 0.962 0 40 CCAB C[C@H]1CN(C(=O)CSc2nnnn2C2CC2)C[C@H](C)O1 12777473 OMZUIXFBRYKZLJ-IUCAKERBSA-N 297.384 0.736 0 40 CCAB CCOC(=O)N[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1 48363370 BVDRLZHXGNSELG-WDEREUQCSA-N 270.329 0.903 0 40 CCAB O=C(Cn1cccn1)NC[C@@H]1COc2ccccc2O1 48388951 HZCPKYUPXPIXOR-LLVKDONJSA-N 273.292 0.839 0 40 CCAB CC1(C)OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O1 4042618 XKYCHELBERAAIC-DHGKCCLASA-N 296.319 0.664 0 40 CCAB biogenic COC(=O)c1cccc(N2CCS(=O)(=O)CC2)c1 4053915 CJSAGXXCWIJTDO-UHFFFAOYSA-N 269.322 0.708 0 40 CCAB CC[C@H](C)NC(=O)[C@H](C)NC(=O)NCCNC(=O)C1CC1 65594934 VSQSVZVTIWDTSL-UWVGGRQHSA-N 298.387 0.115 0 40 CCAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(N)c1 4710920 FMENJLVKRXBFEC-UHFFFAOYSA-N 277.324 0.724 0 40 CCAB COc1ccccc1C(=O)NCC(=O)NCC(OC)OC 6940073 HHVNQBIZYCQCTN-UHFFFAOYSA-N 296.323 0.160 0 40 CCAB Cc1cnc(N2CCN(Cc3n[nH]c(C)n3)CC2)nc1 96005705 OZIUPIFSNGINNH-UHFFFAOYSA-N 273.344 0.534 0 40 CCAB Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1c[nH]cn1 81073413 XEGNGAKUAMTIMW-QMMMGPOBSA-N 282.329 0.123 0 40 CCAB O=C(Cn1[nH]c(=O)ccc1=O)N(Cc1ccco1)C1CC1 69445236 MVYAJRJFNKQATF-UHFFFAOYSA-N 289.291 0.321 0 40 CCAB CCOCCN(C)C(=O)N[C@@H]1CCc2nc(C)nn2C1 91740112 CNYBKHWMJLYIJO-LLVKDONJSA-N 281.360 0.579 0 40 CCAB CCCc1nn([C@H]2CCN(C3CC3)C2=O)c(=O)o1 95416454 KGGJSPNSVDLOBE-VIFPVBQESA-N 251.286 0.725 0 40 CCAB COc1ccc(CCC(=O)Nc2nnn[nH]2)cc1OC 75284547 DAHXVETZLFOXJR-UHFFFAOYSA-N 277.284 0.788 0 40 CCAB O=C(c1nc2c(s1)CCNCC2)N1CCOCC1 306123749 AVOGCIZQDJQORO-UHFFFAOYSA-N 267.354 0.304 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC(C)(C)C(=O)O 40910806 CUUDOVCTTNBPCX-UHFFFAOYSA-N 262.287 0.433 0 40 CCAB Cc1ccsc1[C@@H](O)CNC(=O)CN1C(=O)CCC1=O 75155219 FJZZILYCUASMRY-VIFPVBQESA-N 296.348 0.355 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)COc1cc(C)ccc1F 195553941 RPHSSGUDBMJMQG-AAEUAGOBSA-N 282.315 0.616 0 40 CCAB CCS(=O)(=O)C[C@@]1(c2ccccc2)OC[C@@H](CO)O1 96531773 VPAXKCPBZLDHCA-CHWSQXEVSA-N 286.349 0.682 0 40 CCAB CN(C)C(=O)[C@H]1C[C@]12CCN(C(=O)c1ccnnc1)C2 96228631 POCNNHXQDMPWTE-RISCZKNCSA-N 274.324 0.417 0 40 CCAB CCS(=O)(=O)N1CCN2C(=O)c3ccccc3[C@H]2C1 96157404 CAAJGBVKOVAHDS-GFCCVEGCSA-N 280.349 0.849 0 40 CCAB O=C1[C@H]2[C@H](C(=O)N1c1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2O1 247715387 NCCNODYUTCPTTK-FPQZTECRSA-N 285.255 0.858 0 40 CCAB CC(=O)N1CCO[C@](C)(C(=O)NCCN2CCCCC2)C1 257222876 DUYPGFMVVCWWES-HNNXBMFYSA-N 297.399 0.226 0 40 CCAB O=C(Cc1ccc(F)cc1)N1CC(N2C(=O)COC2=O)C1 252535679 GOSYYUJCUZOSDT-UHFFFAOYSA-N 292.266 0.558 0 40 CCAB CCOC(=O)C(=O)NN1C(=O)COc2ccccc21 255188022 IIMMFAUGUKIFTJ-UHFFFAOYSA-N 264.237 0.006 0 40 CCAB CCn1cc(C(=O)N(C)[C@@H]2CCC[C@@H](OC)[C@@H]2O)cn1 257274638 NLYGEDQEYGVTNI-JHJVBQTASA-N 281.356 0.903 0 40 CCAB CC(=O)c1ccc(CNC(=O)CN2CCOCC2)nc1C 272172555 WUIHGIZRAJQOIL-UHFFFAOYSA-N 291.351 0.541 0 40 CCAB CNC(=O)[C@]1(C)CN(CC2(O)CCCC2)CCO1 585287412 WBNFOERHVKMVML-LBPRGKRZSA-N 256.346 0.128 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cnco1 585276496 PCLYRZDWUDUACN-CYBMUJFWSA-N 281.312 0.432 0 40 CCAB CCN1CCC(N(C)CCCS(C)(=O)=O)CC1 96419553 KMXCSVMOBFNLQW-UHFFFAOYSA-N 262.419 0.837 0 40 CCAB Nc1c(Cl)ncnc1NCCN1CCOCC1 31772479 HTJDEIKFTPABJB-UHFFFAOYSA-N 257.725 0.456 0 40 CCAB CC(C)/C=c1/[nH]c(=O)/c(=C/c2ccccc2Cl)[nH]c1=O 5632705 JZNYRDPNJNEPSR-GUFPOKFQSA-N 290.750 0.982 0 40 CCAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 5633358 VJRHTNSLYDVIAG-GEVSDDDWSA-N 263.293 0.903 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)Cc1ccc2c(c1)OCO2 11694218 FRQCWPWNVOIPQE-VIFPVBQESA-N 276.292 0.305 0 40 CCAB CNC(=O)[C@]1(C)CCCN(C(=O)CCc2nc(C)no2)C1 19745948 ABZQXYDWOHGLCU-CQSZACIVSA-N 294.355 0.685 0 40 CCAB Cn1nc2c(c1CN1C[C@@H]3C(=O)NC(=O)[C@H]3C1)CCCC2 1888834120 OULNHODOTJSPPZ-QWRGUYRKSA-N 288.351 0.003 0 40 CCAB O=C([C@H]1CN(Cc2ccncc2)CCO1)N1CCOCC1 1889099119 RAEMLKGUUKUJDQ-CQSZACIVSA-N 291.351 0.141 0 40 CCAB O=C(CNC(=O)C1CCCC1)NC1=NCCS1 30871708 GVQOUPHPYXTJBM-UHFFFAOYSA-N 255.343 0.512 0 40 CCAB C[C@]1(NC(=O)c2n[nH]c3ccccc23)CCS(=O)(=O)C1 22552551 IBXABAIPJXDYCY-ZDUSSCGKSA-N 293.348 0.870 0 40 CCAB CC(C)S(=O)(=O)N1CC(Oc2cccnc2)C1 238890068 QMSMIVXZYVQMQN-UHFFFAOYSA-N 256.327 0.883 0 40 CCAB O=C(NC1CC1)[C@@H]1CCCN1C(=O)c1cccnc1 45751316 PJUVTJJGDVXAFJ-LBPRGKRZSA-N 259.309 0.965 0 40 CCAB O=c1[nH]nc2n1-c1cc(Cl)ccc1C1=NCCN12 12184234 YQOSPHAADCRQSR-UHFFFAOYSA-N 261.672 0.794 0 40 CCAB CC[C@](C)(CNC(=O)[C@H](C)n1cncn1)N1CCOCC1 40515312 OEGAGDAYNNXLIR-GXTWGEPZSA-N 295.387 0.456 0 40 CCAB CN(C)[C@H](CNC(=O)[C@@H]1C[C@H](O)CN1)c1cccs1 40827189 IRAOEEMJUAFJBR-GARJFASQSA-N 283.397 0.190 0 40 CCAB CN(C)C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102252481 QZRZUEGFIFWEBP-UWVGGRQHSA-N 252.314 0.640 0 40 CCAB CCN(CCO)Cc1cc(=O)n2ccsc2n1 29839370 MJFUKUWQCGCHTO-UHFFFAOYSA-N 253.327 0.570 0 40 CCAB COc1ccc(OC)c(N2C(=O)C(=O)[C@H](C(C)=O)C2=O)c1 1573060 OIQNSGLPGRIHHD-NSHDSACASA-N 291.259 0.351 0 40 CCAB CCOC(=O)C(CCCCS(=O)(=O)O)C(=O)OCC 1641109 GSMHUXDUEVHXNG-UHFFFAOYSA-N 296.341 0.787 0 40 CCAB CCCc1n[nH]c([C@H]2CN(C(=O)C3=COCC3)CCO2)n1 78890251 JVRNSTWHCIOEAQ-LLVKDONJSA-N 292.339 0.961 0 40 CCAB CC(C)c1ccc(S(=O)(=O)C[C@H](O)CO)cc1 79020300 OLSHVCCUCSCTFZ-LLVKDONJSA-N 258.339 0.937 0 40 CCAB C[C@H](NC(=O)NCCc1cnn(C)c1)c1nncn1C 46962819 DPCUROMXUNQFER-VIFPVBQESA-N 277.332 0.152 0 40 CCAB CC(=O)N1CCC(NC(=O)Cn2nc(C)cc2C)CC1 53371243 PEMVWUMLMQYRAN-UHFFFAOYSA-N 278.356 0.627 0 40 CCAB COc1cc(Nc2cn[nH]c(=O)n2)cc(OC)c1OC 7996474 PMTZGXUFMYTWOA-UHFFFAOYSA-N 278.268 0.934 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1ccc2ncccc2c1 61415974 XCSMZYNYQCYSLK-KBPBESRZSA-N 271.320 0.951 0 40 CCAB CCc1nnc(NC(=O)N[C@H]2CCN(C)C2=O)s1 23311769 YSRZXEMFIKSWOI-LURJTMIESA-N 269.330 0.453 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C 170387429 NAJDWYFZDSEEPV-HBNTYKKESA-N 256.346 0.568 0 40 CCAB CCCn1cc(NC(=O)[C@H]2C[C@H]2C(=O)O)ccc1=O 37788548 CFXGHKWHIIOBKR-VHSXEESVSA-N 264.281 0.918 0 40 CCAB NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O 3252604 KCUJDSOLGULFAG-VIFPVBQESA-N 268.244 0.274 0 40 CCAB in-vitro CCCNC(=O)c1cc(OCC(=O)N(C)C)n(C)n1 57312656 DVSAFENCNUJVBH-UHFFFAOYSA-N 268.317 0.027 0 40 CCAB Cc1ccc(CC(=O)N2CCNC(=O)[C@@H]2C(C)C)cn1 108805269 VIEBAWQOCRBEBT-AWEZNQCLSA-N 275.352 0.916 0 40 CCAB O=C(CNC(=O)c1cc(F)cc(F)c1)NCc1cc[nH]n1 58174255 MJEJZBQVRDOKKR-UHFFFAOYSA-N 294.261 0.734 0 40 CCAB CCCCN(C)S(=O)(=O)NC[C@H](C)N1CCOCC1 58231720 UTGYKKLRQCGTTO-LBPRGKRZSA-N 293.433 0.273 0 40 CCAB CC(=O)NC1(C(=O)NCC(=O)NC(C)(C)C)CCCCC1 58225371 XYRQIIJCNDPCHF-UHFFFAOYSA-N 297.399 0.856 0 40 CCAB O=C1OCC[C@@H]1N1CCN(CCOc2ccccc2)CC1 58596570 KPKUVXFJEWDHIO-HNNXBMFYSA-N 290.363 0.999 0 40 CCAB CN(C[C@H]1CCCC[C@@H]1O)C(=O)Nc1ncnn1C 97233171 WRLYFCBQLXDISB-ZJUUUORDSA-N 267.333 0.830 0 40 CCAB CC(=O)c1ccc(NC(=O)CNC(=O)CCC(=O)O)cc1 36559054 ZNBBHTCBRCTHHR-UHFFFAOYSA-N 292.291 0.809 0 40 CCAB Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC1CC1 48686778 DKWSXVUHUXHNKL-UHFFFAOYSA-N 272.326 0.684 0 40 CCAB COCCN(CC(C)C)C(=O)C(C)(C)S(C)(=O)=O 69897509 SFIOBUSELZRTDP-UHFFFAOYSA-N 279.402 0.941 0 40 CCAB Cn1cc([C@H]2CCCN2CCS(C)(=O)=O)cn1 69975664 NQQRVPSBJIUAOZ-LLVKDONJSA-N 257.359 0.602 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H]1CN 70975381 CGQKXBZDCARRBF-JTQLQIEISA-N 272.374 0.149 0 40 CCAB O=C(NCc1ccccc1)[C@H]1CCS(=O)(=O)C1 7070951 XJASONFFGWFKET-NSHDSACASA-N 253.323 0.738 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)N1CCCCCC1 175668744 XGSUSHYYNCPSLR-UHFFFAOYSA-N 262.375 0.671 0 40 CCAB Cc1nnc2n1CCN(C[C@@H](O)CN1CCC(C)CC1)C2 71876965 VURQJJPTARSWOH-AWEZNQCLSA-N 293.415 0.495 0 40 CCAB C[C@@H](C1CC1)N(C)S(=O)(=O)N1CCN2CCC[C@@H]2C1 72277723 KHNVWIXDRZWXDQ-WCQYABFASA-N 287.429 0.742 0 40 CCAB CCOC(=O)c1nc(COc2ccccc2C(N)=O)no1 36360304 JNSLUNPJRLSEKL-UHFFFAOYSA-N 291.263 0.924 0 40 CCAB CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)C(C)C)C2 306139259 STMDLMFTDOUSKR-LLVKDONJSA-N 289.397 0.695 0 40 CCAB COc1ccc2cc(C)c3nn(CCN)c(=O)n3c2c1 72397739 WOSMLYZHQHLTAJ-UHFFFAOYSA-N 272.308 0.925 0 40 CCAB OCCN1CCO[C@H](COc2cccc(F)c2)C1 217486845 KKBKYHRFOQEGSA-ZDUSSCGKSA-N 255.289 0.898 0 40 CCAB CCC[C@@H](NCc1cnc(N(C)C)nc1)C(=O)O 218753793 NRNNZXKARMFUEL-SNVBAGLBSA-N 252.318 0.886 0 40 CCAB NCC(=O)NCc1nc(-c2ccccc2Cl)no1 72220470 GQSPQEBGPDDCRV-UHFFFAOYSA-N 266.688 0.965 0 40 CCAB CC(=O)N1CCN(C(=O)COc2ccccc2)CC1 32958262 VZOLKSNQURNDRF-UHFFFAOYSA-N 262.309 0.756 0 40 CCAB C[C@H](N)C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1 79404355 HMLKGIKFZLVCOL-JSGCOSHPSA-N 261.369 0.972 0 40 CCAB C[C@H]1CN(C(=O)c2cccc3c2OCCO3)CCN1 79440488 KIGGVGXYKILLBM-JTQLQIEISA-N 262.309 0.892 0 40 CCAB CN(C)S(=O)(=O)N(C)CC(=O)NC1CCCCC1 225961710 HQMYTQUTZJTPPB-UHFFFAOYSA-N 277.390 0.174 0 40 CCAB COC(=O)CC[Sn+2]CCC(=O)OC 196192080 BHYLDMLGMONKCN-UHFFFAOYSA-N 292.907 0.653 0 40 CCAB COCC(=O)N[C@H]1[C@H](c2ccccc2)N(C)CC[C@@]1(C)O 514289626 MOCBCXNTWCIVGN-HRCADAONSA-N 292.379 0.945 0 40 CCAB biogenic,in-vitro CCNC(=O)c1cc(S(=O)(=O)N(CC)CC)cn1C 48430770 ZUPOCAQNYRLWJX-UHFFFAOYSA-N 287.385 0.805 0 40 CCAB O=C(NC[C@@H]1C[C@H]2C=C[C@H]1CC2)N1CC[C@@H](O)[C@H](CO)C1 333674739 DGFUJBIGOHFIMC-YYFQZIEXSA-N 294.395 0.973 0 40 CCAB CO[C@H](C)Cn1cc(N2C[C@H](C(=O)O)CC2=O)cn1 96528908 FISPIWYMAZXNGD-RKDXNWHRSA-N 267.285 0.356 0 40 CCAB CC(C)CNC(=O)[C@H]1C[C@@H]2CN(c3ncccn3)C[C@H]1O2 96083589 DSRUWGVUPQGSSX-FRRDWIJNSA-N 290.367 0.843 0 40 CCAB CN1CC2(C1)[C@H](COCc1cccnc1)CCS2(=O)=O 248029154 NTURKIKJLPIOMK-ZDUSSCGKSA-N 296.392 0.717 0 40 CCAB C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)[C@H]2CCCOC2)CC1=O 245339412 SOHWPTLYIMXMOA-KXNHARMFSA-N 266.341 0.539 0 40 CCAB CCN(CC)CCn1nnc(-c2ccc(C(N)=O)cc2)n1 69173320 DDHGWSSWYCCEFB-UHFFFAOYSA-N 288.355 0.781 0 40 CCAB COCC(=O)N1CCC(C)(c2cc(O)[nH]n2)CC1 257336933 YQPXUNZYQRDXIO-UHFFFAOYSA-N 253.302 0.642 0 40 CCAB CCOC[C@]1(N)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 252514836 FBECYBTWPPWKOZ-MCIONIFRSA-N 299.392 0.940 0 40 CCAB O[C@H]1CCN(C2COC2)C[C@]1(O)COc1ccc(F)cc1 585283013 OOGBLVGNQAENBX-GJZGRUSLSA-N 297.326 0.401 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)/C=C/c2ccnn2C)[C@H]1O 585288826 ATRHXQFKDGCBRI-SZXPGBEWSA-N 265.313 0.088 0 40 CCAB Cc1cc(C)n(C[C@@H](C)CNC(=O)[C@H]2CC(=O)N(C)C2)n1 48410132 YIBOYMTYGPNUGQ-GWCFXTLKSA-N 292.383 0.731 0 40 CCAB CCc1nnsc1C(=O)N[C@@H](C)C(=O)N1CCOCC1 49465142 VEOUCLHQEWKHSA-QMMMGPOBSA-N 298.368 0.078 0 40 CCAB CCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)NC(=O)NC)C1 15350394 JNAGOTPMBOYJTN-VHSXEESVSA-N 285.344 0.106 0 40 CCAB CCN(CC)S(=O)(=O)N1CCN(CC(F)F)CC1 57931644 SUVLFXDXMKYCIZ-UHFFFAOYSA-N 285.360 0.456 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)Cc1ccsc1 88374656 CQTDSQBBBSEWDI-VIFPVBQESA-N 255.295 0.603 0 40 CCAB Cc1cc(C)n(C2CN(C[C@H](O)Cn3cccn3)C2)n1 69899172 WPNFQOJKRLBXGE-AWEZNQCLSA-N 275.356 0.614 0 40 CCAB Cc1cccc(CNCCS(=O)(=O)N2CCOCC2)c1 78553514 DVNGFXQSSSYPHL-UHFFFAOYSA-N 298.408 0.747 0 40 CCAB CC[C@@H](CCC(=O)O)n1c(=O)c2c(ncn2C)n(C)c1=O 1569985945 CSJJLHWAKWRBED-QMMMGPOBSA-N 294.311 0.250 0 40 CCAB Cc1nc(NS(C)(=O)=O)nc2c1C(=O)C[C@H](C)C2 13636347 CJAHJAZVKKFBJI-ZCFIWIBFSA-N 269.326 0.922 0 40 CCAB CCn1c(=O)c2ccccc2n(CCN(C)C)c1=O 5508773 WKQIAONADYHRJO-UHFFFAOYSA-N 261.325 0.745 0 40 CCAB CC(C)Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 13284630 AAWFMLMHJLLTRY-UHFFFAOYSA-N 254.315 0.461 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@@]2(C)C(=O)NC)n1 19746534 DEQKDSMIQALMHX-ZDUSSCGKSA-N 264.329 0.644 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@]2(C)C(=O)NC)n1 19746535 DEQKDSMIQALMHX-CYBMUJFWSA-N 264.329 0.644 0 40 CCAB CCS(=O)(=O)N1CC[C@H](c2nccc(C)n2)C1 205691997 GKIQZOKBSWXURX-JTQLQIEISA-N 255.343 0.924 0 40 CCAB CS(=O)(=O)N1CC[C@H](Oc2ncc(Cl)cn2)C1 575605232 HXVILOXYIMBTGL-QMMMGPOBSA-N 277.733 0.543 0 40 CCAB COC(=O)[C@H]1CC(=O)NN1c1ncccc1Cl 34547262 SHEDCLCLCJLNPZ-SSDOTTSWSA-N 255.661 0.518 0 40 CCAB C=CC(=O)N(CC(=O)NCC(=O)OCC)Cc1ccco1 953018929 PGQQDVPVQQRQHX-UHFFFAOYSA-N 294.307 0.474 0 40 CCAB CNC(=O)C1CCN(CC(=O)N2CCCCCC2)CC1 40477561 MJMHRPCIMRIWIK-UHFFFAOYSA-N 281.400 0.847 0 40 CCAB N[C@@H]1COC[C@H]1Oc1ccc(Br)cn1 585654160 DTOOCFQPKZACAD-HTQZYQBOSA-N 259.103 0.949 0 40 CCAB CCOC(=O)CNC(=O)c1cccnc1O[C@@H]1CCOC1 252480094 BUUWNSKONSXWFC-SNVBAGLBSA-N 294.307 0.542 0 40 CCAB CC(=O)N1CC[C@H]2O[C@@H](C(=O)NC(C)C)CC[C@H]21 2055750730 UINCZJKRWUQZOO-IJLUTSLNSA-N 254.330 0.679 0 40 CCAB CCCn1nc(C(=O)N[C@H](C)Cn2ccnc2)ccc1=O 40522595 QZSYPZFJFQOXQR-LLVKDONJSA-N 289.339 0.668 0 40 CCAB O=C(NCCCO)C(=O)Nc1ccc2cc[nH]c2c1 32070780 GDULCOONNWEEAG-UHFFFAOYSA-N 261.281 0.605 0 40 CCAB Cc1nonc1OCC(C)(N)COc1nonc1C 247980 QSXBZWDAFWGCEF-UHFFFAOYSA-N 269.261 0.245 0 40 CCAB CC(=O)Nc1nc2[nH]c(C(F)(F)F)cc(=O)n2n1 101488359 AQKOVFZLERXFCT-UHFFFAOYSA-N 261.163 0.395 0 40 CCAB O=C(Nc1ccncc1)C1=NN(c2ccccc2)C(=O)CN1 32726817 SBUXAFZLTCQXTO-UHFFFAOYSA-N 295.302 0.970 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@H](C)N)o1 2605213 HQMPCNJPAVOQRZ-BYPYZUCNSA-N 283.313 0.067 0 40 CCAB CCNc1ncc2nc(C(=O)O)c(=O)n(CC)c2n1 339468 ABHRNLNTOMFALB-UHFFFAOYSA-N 263.257 0.336 0 40 CCAB COc1ccc(S(=O)(=O)NCc2ccnn2C)cc1 2780382 KYDVDZIQFLXCEK-UHFFFAOYSA-N 281.337 0.907 0 40 CCAB C[C@@H]1CN(C(=O)C2=COCCC2)C[C@@H]1N1CCOCC1 76056598 VUKNSNOQFOWSSG-OCCSQVGLSA-N 280.368 0.860 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2cc(F)ccc2O1 76990510 GAMGNCCGJASOHJ-JQWIXIFHSA-N 278.283 0.606 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCO2)cc1 804621 YGIIKPZACGZGAE-NSHDSACASA-N 284.337 0.129 0 40 CCAB COC[C@H](C)OC(=O)/C=C\C(=O)O[C@H](C)COC 103594020 GVTGUOINIMHIRT-PHKQTQANSA-N 260.286 0.699 0 40 CCAB CCNC(=O)NC(=O)Cn1cnc2ccsc2c1=O 12596142 SPAMWTDEOFXYQR-UHFFFAOYSA-N 280.309 0.304 0 40 CCAB CNC(=O)NC(=O)CN1CCN(c2cccc(C)c2)CC1 12534306 MRFMHLMWQDEZCF-UHFFFAOYSA-N 290.367 0.573 0 40 CCAB NC(=O)[C@H]1CCCN1S(=O)(=O)Cc1ccccc1 25767614 DZZJTRQOBBDLTO-LLVKDONJSA-N 268.338 0.466 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)[C@@H]3CCOC3)C[C@@H]21 108525489 KNQPBHUZJLINCG-AGIUHOORSA-N 268.357 0.345 0 40 CCAB Cc1cccc(CN2CCNC(=O)[C@H]2CC(=O)O)c1 1926656 SNRZZMQDPXZXDN-GFCCVEGCSA-N 262.309 0.770 0 40 CCAB in-vitro C[C@@H](O)CNC(=O)NCc1ccc(N2CCCC2)nc1 44948478 RTYNCOLBLSCOIG-LLVKDONJSA-N 278.356 0.862 0 40 CCAB COc1cccc(/C=C/C(=O)OCC(N)=O)c1OC 3322205 AJHLVNNEIYFPTO-VOTSOKGWSA-N 265.265 0.746 0 40 CCAB Cc1cc(NC(=O)CN2CCC(CO)CC2)n(C)n1 46091471 FAFNFJLFDHMITG-UHFFFAOYSA-N 266.345 0.371 0 40 CCAB CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O 48383953 AJAAMSQSSBWVMV-UHFFFAOYSA-N 282.321 0.599 0 40 CCAB COCCNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 3592602 DKNHTGAVXXBBNF-UHFFFAOYSA-N 297.355 0.250 0 40 CCAB COCCNC(=O)[C@@H](C)Sc1nnnn1C1CC1 12900944 LGVVKFJELKBGGN-SSDOTTSWSA-N 271.346 0.251 0 40 CCAB COCCn1nc(CC(=O)O)c2ccccc2c1=O 62702143 FLRGEHVVFICXAN-UHFFFAOYSA-N 262.265 0.670 0 40 CCAB c1cnn(-c2cncc(NCCCN3CCOCC3)n2)c1 69179762 QJJJYZAFGUQKMN-UHFFFAOYSA-N 288.355 0.797 0 40 CCAB CC(C)c1noc(OCC(=O)NC[C@@H]2CCCO2)n1 70039651 LZAKETJLEIBBBL-VIFPVBQESA-N 269.301 0.867 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC12CCNCC2 70256780 WOFVFGQOEDZYPK-WDEREUQCSA-N 265.357 0.113 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN([C@H]2CCOC2=O)CC1 69629945 IPALHIWSELUFHC-NWDGAFQWSA-N 270.373 0.327 0 40 CCAB COCCN1CCN(C(=O)c2cc[nH]c2C)CC1=O 91986317 KBXXNMVHZVSUOD-UHFFFAOYSA-N 265.313 0.254 0 40 CCAB Cc1c(F)cc(C(N)=O)cc1NCC(=O)N1CCNC1=O 69871620 YAIIMYVPLJONNM-UHFFFAOYSA-N 294.286 0.197 0 40 CCAB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)N1CCC1 69901989 PATLQTQVRQIEFX-UONOGXRCSA-N 279.384 0.694 0 40 CCAB CNC(=O)[C@H]1CN(CCc2cccs2)CCO1 97082048 DCGGXMDWKXCNLC-LLVKDONJSA-N 254.355 0.737 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCO1 95444481 AKRQTVMAFGOOSG-GFCCVEGCSA-N 298.364 0.973 0 40 CCAB CCO[C@@H]1C[C@H](O)C12CCN(c1nccn(C)c1=O)CC2 95403268 SYEWJKRGDQARMR-NWDGAFQWSA-N 293.367 0.537 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CC[C@@H]1CCCCO1 88374931 PWYGWBICOFMDPZ-WDEREUQCSA-N 271.313 0.648 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@@H]2CN)C[C@@H](C)O1 89091678 RFGAOBSGOQOVEK-DDHJBXDOSA-N 291.417 0.057 0 40 CCAB COCCN1CCC(CNC(=O)[C@@H](C)n2ccnc2)CC1 89478588 QSEYPVKXLLVKHG-CYBMUJFWSA-N 294.399 0.919 0 40 CCAB CCCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 89960210 JWBUFKYKBYQELZ-NEPJUHHUSA-N 260.403 0.638 0 40 CCAB COC[C@@H](C)NC(=O)CN(C)[C@@H]1CCCc2c1cnn2C 89901601 JCPQUGPMRVOFHR-DGCLKSJQSA-N 294.399 0.880 0 40 CCAB COCCCN1C[C@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 89937241 XDXCPHUFXXUFTA-HOCLYGCPSA-N 297.443 0.897 0 40 CCAB O=C(NC[C@H](O)c1ccsc1)C(=O)NC1CCCC1 56906418 HDHWBOHENXQDPC-NSHDSACASA-N 282.365 0.957 0 40 CCAB C[C@@H]1NCCn2cc(C(=O)N3CC(F)(F)C3)nc21 306123376 ALRGOSJSWGGPJC-ZETCQYMHSA-N 256.256 0.638 0 40 CCAB OC[C@H]1COCc2nn(CC3CCOCC3)cc21 306143934 YRENIZPODBGTSP-NSHDSACASA-N 252.314 0.916 0 40 CCAB Cc1cnc(C(=O)N2CCN(C(=O)N(C)C)CC2)cn1 31508182 SWXTVYIOZYBHES-UHFFFAOYSA-N 277.328 0.224 0 40 CCAB CNC(=O)Cn1nc(Br)nc1Br 32683839 RAQBNSAJUAJCKH-UHFFFAOYSA-N 297.938 0.549 0 40 CCAB COC(=O)[C@@H](C)N(C(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 32641421 XXZRYAZAVGYSKN-ZJUUUORDSA-N 291.369 0.220 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NC1CCCC1 30554618 NRTZAPYGDBBFPD-JTQLQIEISA-N 260.359 0.469 0 40 CCAB CN(C)S(=O)(=O)c1ccc(SCCC(N)=O)nc1 32751119 KQWQGNVCAUGHKR-UHFFFAOYSA-N 289.382 0.299 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CN 218553482 GPUAUKVOCDONPK-SRVKXCTJSA-N 288.800 0.897 0 40 CCAB C[C@@H](C(=O)O)N1CCC[C@H](C(=O)NCC(F)(F)F)C1 225452964 UCJCRIZITZXYDN-YUMQZZPRSA-N 282.262 0.850 0 40 CCAB CC(=O)NCc1noc2c1CN(c1cnccn1)CC2 96084838 AOHAREHWIDECLI-UHFFFAOYSA-N 273.296 0.663 0 40 CCAB Cn1ncc2c1[C@@H](COCC1CC1)CN(S(C)(=O)=O)C2 96198323 ACWGMJMWJFBQIZ-GFCCVEGCSA-N 299.396 0.706 0 40 CCAB C[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2O1 96045725 RONDIFJKVJFHMT-KXUCPTDWSA-N 271.342 0.218 0 40 CCAB Cn1ccc(C(=O)NCC(=O)NCc2ccco2)n1 96192334 QMOVFKBSAVCRAS-UHFFFAOYSA-N 262.269 0.059 0 40 CCAB COc1ccccc1-n1nncc1CN1CCNCC1 98211135 RSXUVMGGTWZVRQ-UHFFFAOYSA-N 273.340 0.681 0 40 CCAB COCC(=O)N1Cc2c(CN3CCCC3=O)nn(C)c2C1 96084470 ITVGOGFWBNGSFU-UHFFFAOYSA-N 292.339 0.031 0 40 CCAB C[C@@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@@H](C(N)=O)O1 96470774 OXLZZZPRPZPODD-MFKMUULPSA-N 294.326 0.860 0 40 CCAB COCC(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2Oc1ccccn1 96058053 YWGJGAJZMDPLNY-YWPYICTPSA-N 292.335 0.865 0 40 CCAB O=C1COC2(CCN(Cc3ccoc3)CC2)CN1 96201321 GFSUBOVKROVYCX-UHFFFAOYSA-N 250.298 0.761 0 40 CCAB NC(=O)c1cc(C[C@H]2CCCN(c3ncccn3)C2)ncn1 257324204 WNRDMWFLSCFVBT-LLVKDONJSA-N 298.350 0.825 0 40 CCAB CCN(CC)C(=O)CN1CCC[C@H]1C(=O)N(C)C 53815835 MTEXXSPGGIIJIF-NSHDSACASA-N 255.362 0.407 0 40 CCAB CCOCC(=O)NC[C@]1(O)CCOc2ccccc21 85470302 CIYULLBDMMQAMH-CQSZACIVSA-N 265.309 0.809 0 40 CCAB CCN(C)S(=O)(=O)N1CCN(c2cccc(O)c2)CC1 95428896 ILTTUVZSKOEYJL-UHFFFAOYSA-N 299.396 0.711 0 40 CCAB Cc1ccccc1OCC(=O)NC[C@]1(O)CCOC1 229683597 ZNJHLNLPJNRRLU-CQSZACIVSA-N 265.309 0.641 0 40 CCAB CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C]1N 1560406760 XNMOERWTQHBXKY-MRVPVSSYSA-N 257.310 0.907 0 40 CCAB Cc1cc2c(o1)c1cnn(CC(=O)N(C)C)c(=O)c1n2C 12183602 LIPGGIDRMLDGJB-UHFFFAOYSA-N 288.307 0.878 0 40 CCAB CN(CN1C[C@@H](c2ccccc2)CC1=O)S(C)(=O)=O 12949742 YOVRQBWIQYUGBD-LBPRGKRZSA-N 282.365 0.851 0 40 CCAB COC(=O)c1sccc1NC(=O)CN1CCOCC1 19858354 QFAAJXRJFVSHAP-UHFFFAOYSA-N 284.337 0.805 0 40 CCAB C[C@H](CN)CCCNC[C@@H](O)CNCCC[C@@H](C)CN 248097163 YKYOJXILWUKSDW-FICVDOATSA-N 288.480 0.277 0 40 CCAB C[C@H](C[C@]12CCCN1C(=O)[C@@H]1CCCN1C2=O)OC(N)=O 35457229 LZRMGGWCVAVBJA-BFVZDQMLSA-N 295.339 0.226 0 40 CCAB biogenic,in-vitro CCCn1nc(C(=O)NC[C@H]2CCOC2)ccc1=O 41377805 BWUYZSXHOZDXSV-SNVBAGLBSA-N 265.313 0.420 0 40 CCAB CC1(C)O[C@@H]2O[C@H](C(=O)O)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 239309008 HDDAMQVWECBJLO-XAVNFNALSA-N 274.269 0.468 0 40 CCAB CC1(C)CN(C(=O)[C@@H](N)c2ccccc2)CCS1(=O)=O 195542462 UBJLIPBVYFTKRL-LBPRGKRZSA-N 296.392 0.722 0 40 CCAB CS(=O)(=O)c1nnc([C@@H](N)Cc2ccccc2)o1 2215412 QEXZEPOOIMJWCO-VIFPVBQESA-N 267.310 0.716 0 40 CCAB COCCC(=O)N[C@H]1CCc2onc(CO)c2C1 2055730074 WZRNRHFVKVKSQC-QMMMGPOBSA-N 254.286 0.177 0 40 CCAB Cn1cc(-c2nnc(S)n2C[C@@H]2CCCO2)nn1 1775968307 BQUPCAWTUCNZLU-ZETCQYMHSA-N 266.330 0.541 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)Nc1cnccn1 575619971 NTAFHADVQJQPEC-UHFFFAOYSA-N 271.280 0.549 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 20294900 YUNPGZZUSXYBBD-RYUDHWBXSA-N 261.325 0.553 0 40 CCAB CCc1nc2ccccc2c(=O)n1CC(=O)NCCOC 40478648 LCNZCXHFTDEPHG-UHFFFAOYSA-N 289.335 0.722 0 40 CCAB CC(C)=CCN1CC[C@@H](N2CCN(C)CC2)[C@H](O)C1 20451781 SUEXTTGYLCKSHH-HUUCEWRRSA-N 267.417 0.635 0 40 CCAB CCOC(=O)c1cc(-c2nonc2N2CCOCC2)no1 34645 MEJWTBSIPGBWST-UHFFFAOYSA-N 294.267 0.738 0 40 CCAB O=C(COc1ncnc2sccc12)N1CCOCC1 2664109 LSONPOLRMFPCRO-UHFFFAOYSA-N 279.321 0.929 0 40 CCAB CCc1ccc(CNC(=O)[C@@H](C)NC(N)=O)s1 46620507 AZGQTIZZUREJNY-SSDOTTSWSA-N 255.343 0.984 0 40 CCAB C[C@H]1C[C@H]1C(=O)OCC(=O)c1ccc(S(N)(=O)=O)cc1 60773228 ZWBCMGFLLYVTTM-GZMMTYOYSA-N 297.332 0.716 0 40 CCAB Cc1cn(CC(=O)OCc2ccccc2)c(=O)[nH]c1=O 1442663 PCHQLPVUECDATJ-UHFFFAOYSA-N 274.276 0.588 0 40 CCAB CCOC(=O)[C@@H](SC(=S)Nn1cnnc1)C(C)=O 2067585 HBNRVOATGZZCNJ-ZETCQYMHSA-N 288.354 0.360 0 40 CCAB O=C(COc1ccccc1P(=O)(O)O)N1CCCCC1 2783507 BOPSYFFEUYXJSI-UHFFFAOYSA-N 299.263 0.881 0 40 CCAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CC(N)=O)C1=O 22278229 ZGFWABLSWUVCQW-HNNXBMFYSA-N 289.335 0.965 0 40 CCAB CNc1nc([C@H]2CCCNC2)nc2c1CN(C(C)=O)CC2 35605844 BBMGOMWFEJNBPG-NSHDSACASA-N 289.383 0.890 0 40 CCAB CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1 57873129 CHAAWJARCNQXBD-UHFFFAOYSA-N 281.356 0.992 0 40 CCAB O=C(NCc1cccnc1)c1n[nH]c2c1CNCC2 35933496 SOEGIMPLXNPDMP-UHFFFAOYSA-N 257.297 0.380 0 40 CCAB O=C(c1ccco1)N1[C@H]2CC[C@H]1CN(CCO)C2 107262046 MHWKSKLKLCJSQK-QWRGUYRKSA-N 250.298 0.561 0 40 CCAB Cn1cc(C(=O)NC[C@@H](O)COc2ccccc2)cn1 58365668 KMTLGLHCOIDBGC-GFCCVEGCSA-N 275.308 0.590 0 40 CCAB CCN(CC)c1ccc(CNC(=O)[C@H]2CCC(=O)N2)cn1 48285654 QFHNULRHJJGQDE-GFCCVEGCSA-N 290.367 0.823 0 40 CCAB C[C@@H]1CN(C(=O)CNC(=O)c2ccccc2F)CCO1 11498421 GVUXBDCLTKPDKI-SNVBAGLBSA-N 280.299 0.803 0 40 CCAB CS(=O)(=O)CCn1cc(Br)cn1 38074867 WKZPINIVWFYJRU-UHFFFAOYSA-N 253.121 0.690 0 40 CCAB in-vitro CN(C(=O)C[C@@H]1NC(=O)NC1=O)C1CCCCCC1 48688137 MNXDZMOZYWFDAH-JTQLQIEISA-N 267.329 0.766 0 40 CCAB Cc1cc(N2CCCN(c3ncccn3)CC2)nc(N)n1 69560657 MBMQAFCVEPIAGN-UHFFFAOYSA-N 285.355 0.874 0 40 CCAB CCN1C(=O)C(=O)N(Cc2ccc3c(c2)OCO3)C1=O 9683240 GXVUNHJYLOZOAF-UHFFFAOYSA-N 276.248 0.726 0 40 CCAB CNC(=O)N1CCOC[C@@H]1c1c(C)nn(C)c1C 95983447 SSBUJKAWFKOUQG-SNVBAGLBSA-N 252.318 0.750 0 40 CCAB CC(C)S(=O)(=O)[C@H](C)C(=O)OC[C@@H]1CCCO1 95954588 GZTPKELXXQFDSG-ZJUUUORDSA-N 264.343 0.920 0 40 CCAB C[C@@H](OC(=O)Cc1cnn(-c2ccccc2)n1)C(N)=O 95954567 MJNCJNDRBMUWFE-SECBINFHSA-N 274.280 0.227 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)N1CCc2cncnc2C1 75128750 QBBXTPUIHZFYCM-NSHDSACASA-N 276.340 0.082 0 40 CCAB O=C1CC[C@H](NC(=O)[C@@H]2COc3ccccc3C2)C(=O)N1 89753273 ABVAWTZOPFQHAB-QWRGUYRKSA-N 288.303 0.159 0 40 CCAB CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 4539688 NPNBRDAWKZSZPO-VCMDJLOCSA-N 287.312 0.129 0 40 CCAB CCOC[C@@]1(C(N)=S)C[C@H]1S(=O)(=O)CC 217972804 HJTWZFHWVCPBOC-APPZFPTMSA-N 251.373 0.502 0 40 CCAB CS(=O)(=O)N1CCC[C@H](c2ccc(C(=O)O)cn2)C1 72344109 ZPFXQHOBYKGSCY-JTQLQIEISA-N 284.337 0.919 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@@](O)(c1ccccc1)C1CC1 70968358 VTZDTTGTVGRREI-MRXNPFEDSA-N 290.363 0.925 0 40 CCAB CS(=O)(=O)c1ccc(N2CC[C@H](O)C2)cc1N 42783734 YZSHVCKRSZJSDB-VIFPVBQESA-N 256.327 0.243 0 40 CCAB Cc1nn(C)c2c1C(c1ccccc1F)=N[C@H](O)C(=O)N2 77286732 QLWKALCTVFAIMR-CYBMUJFWSA-N 288.282 0.976 0 40 CCAB in-vitro COC(=O)[C@H]1[C@H](O)CCCN1C(=O)OC(C)(C)C 139233675 DSCVRGCAXJUTEM-RKDXNWHRSA-N 259.302 0.920 0 40 CCAB O=C(O)[C@H](NC(=O)N1CCOCC1)c1ccccc1 40524137 QMSCCAWPRHZTFO-LLVKDONJSA-N 264.281 0.854 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C(=O)N1c1ccccc1 222191256 KZLYJYOGHUSRFA-ASHKBJFXSA-N 271.272 0.492 0 40 CCAB Cn1cc(CN2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cn1 96054178 ANVKRFQGDVSZJQ-OLZOCXBDSA-N 298.412 0.276 0 40 CCAB CCCNC(=O)C[C@H]1N[C@H]2CCCC[C@H]2NC1=O 95117680 YUFNKAVMIWFHIX-HBNTYKKESA-N 253.346 0.302 0 40 CCAB Cc1ccc(C(=O)N2CCN(C(=O)N(C)C)CC2)nc1 98020661 OQCBNUGGDVSXJX-UHFFFAOYSA-N 276.340 0.829 0 40 CCAB CN(C)C[C@@H]1CNC[C@H]1c1ccnc(N2CCCC2)n1 257266776 MEMUTDSBYUZZTK-QWHCGFSZSA-N 275.400 0.941 0 40 CCAB O=C1CCCN1CCC(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257299434 RQBDXNHMGBDTIS-WFASDCNBSA-N 296.367 0.141 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(CN)CO 252517059 ZFBNGVXDRRNQFY-XQQFMLRXSA-N 269.366 0.525 0 40 CCAB CN(C(=O)c1ncccn1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257202632 AMRPUCWFMJOUDG-JHJVBQTASA-N 290.367 0.536 0 40 CCAB COCCC(=O)N[C@@H]1CCCC[C@@H](N2CCCC2)[C@@H]1O 257257278 KOVZVPUTSDSXHE-UMVBOHGHSA-N 284.400 0.907 0 40 CCAB CCc1ncnc(N[C@@H]2C[C@@H](C(=O)O)C[C@@H]2O)c1F 662897838 YFUHYVIIKAMFJU-VDAHYXPESA-N 269.276 0.814 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cc[nH]n1 585276381 NYJDNKFBRSLYMU-CYBMUJFWSA-N 280.328 0.167 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)C2CCC2)Cc2cncn21 585095996 IZPVSTYBMZOLJG-NSHDSACASA-N 262.313 0.313 0 40 CCAB O=C(CNC[C@@H]1CCCN1c1cccnn1)NCC1CC1 75128875 WFKHENKRDPNHOC-ZDUSSCGKSA-N 289.383 0.561 0 40 CCAB COC[C@H](C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 13688925 LBCBENURIIFYIV-SDDRHHMPSA-N 294.351 0.479 0 40 CCAB COCC(=O)NC[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 9034316 OXWDVODYXJZUCL-LBPRGKRZSA-N 294.326 0.937 0 40 CCAB O=C(O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 12389645 ABBFJJZKCOZABQ-SECBINFHSA-N 262.265 0.240 0 40 CCAB Cc1nc(C(=O)N2C[C@H]3C[C@H]2CS3(=O)=O)cs1 575608080 QJQUDLLGHWXHHA-JGVFFNPUSA-N 272.351 0.463 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NC1CCC(O)CC1 35118625 VSTQFQPDWIVCFV-UHFFFAOYSA-N 265.357 0.999 0 40 CCAB CC(C)CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1 5907959 GHPZZSSSRYKBSU-UHFFFAOYSA-N 285.369 0.518 0 40 CCAB NC(=O)[C@]1(F)CCN(c2cc(=O)n3ccccc3n2)C1 1888843327 KOPCRSXFPYKWFU-ZDUSSCGKSA-N 276.271 0.098 0 40 CCAB O=S(=O)(c1cccc(F)c1)N1CCC[C@@H](O)C1 35118809 WESBHNZXVPQXHN-SNVBAGLBSA-N 259.302 0.971 0 40 CCAB CC(C)NC(=O)NC(=O)CN1C[C@H](C)O[C@@H](C)C1 21821956 HNOHIGPXHKOVKG-UWVGGRQHSA-N 257.334 0.330 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@H]3C[C@H]32)cc1C(=O)O 366514363 JVSUMRUOGFWFNA-NEPJUHHUSA-N 297.332 0.855 0 40 CCAB CC(C)n1cc(S(=O)(=O)NC[C@@H]2CCCO2)cn1 72239272 UPAOFJJNQHARCR-JTQLQIEISA-N 273.358 0.921 0 40 CCAB CN1CC[C@@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@@H]21 1336773370 KKYXZESWMBPGBB-MFKMUULPSA-N 263.316 0.926 0 40 CCAB CN1CC2(CCN(C(=O)c3cccc(=O)n3C)CC2)C1=O 1565549808 DUBDPIQGGBDRNP-UHFFFAOYSA-N 289.335 0.080 0 40 CCAB CCCc1cc(=O)[nH]c(SCC(=O)NCCOC)n1 11443329 GTCBDXLSQVOXAD-UHFFFAOYSA-N 285.369 0.577 0 40 CCAB Cc1ccc(C(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)o1 2055713874 UNCZPXMNXMWTTM-GXSJLCMTSA-N 291.307 0.503 0 40 CCAB CCS(=O)(=O)CC(=O)Nc1ccc(C(N)=O)cc1 40106363 UQYLGTLSLIMOLF-UHFFFAOYSA-N 270.310 0.159 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@@H](CN)C2)cc1 50246603 HBGYVFIHVIIQSQ-JTQLQIEISA-N 270.354 0.665 0 40 CCAB Cn1cc(S(=O)(=O)NCc2ccco2)cc1C(=O)O 20281275 JXPZNUKNOVASSP-UHFFFAOYSA-N 284.293 0.795 0 40 CCAB CCN(CC)S(=O)(=O)N1CCCN(C(C)=O)CC1 40488045 XOSXDPSDAMHLCZ-UHFFFAOYSA-N 277.390 0.127 0 40 CCAB O=C1N[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1c1ccccc1 198010 WSQGLYYNQDZURT-HZPDHXFCSA-N 296.282 0.946 0 40 CCAB COc1ccc(CCNC(=O)[C@H]2C[C@H](O)CN2)cc1 20434047 FZXKMPZWKPOHBQ-WCQYABFASA-N 264.325 0.077 0 40 CCAB COCCNC(=O)Nc1ccc(S(C)(=O)=O)cc1 40526595 RQBYQMLHQAUVRR-UHFFFAOYSA-N 272.326 0.858 0 40 CCAB CCn1cc(S(=O)(=O)NCc2ccco2)cn1 2803654 UVYGMCRVTCNPFU-UHFFFAOYSA-N 255.299 0.975 0 40 CCAB O=C(NCc1ccccc1)C(=O)NC[C@H]1CCCO1 4122282 CBKIMWFLAAOWRK-GFCCVEGCSA-N 262.309 0.598 0 40 CCAB CCn1nnnc1SCC(=O)NCc1ccco1 4166507 ZYOPCIRTLWAZIH-UHFFFAOYSA-N 267.314 0.695 0 40 CCAB NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1 4300571 WIUNOYUKLDXCAU-UHFFFAOYSA-N 254.233 0.833 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NC[C@@H]1CCCO1 4476518 QLPFCVOKIOZXPQ-SRVKXCTJSA-N 268.357 0.977 0 40 CCAB O=C(c1nnn2c1nc(O)c1ccccc12)N1CCOCC1 33435949 WUWDMJTVPYUDBQ-UHFFFAOYSA-N 299.290 0.456 0 40 CCAB COCCNC(=O)NC(=O)CSc1cc(C)nc(C)n1 24568402 MMHKSIWSFLWOFE-UHFFFAOYSA-N 298.368 0.658 0 40 CCAB COc1ccccc1CNC(=O)[C@@H](C)NC(C)=O 25381018 OMSUFQWYIPCSEW-SECBINFHSA-N 250.298 0.836 0 40 CCAB NC(=O)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 44033735 ZOVPKTIHRJBASZ-UWVGGRQHSA-N 268.313 0.454 0 40 CCAB CC1(C)CC(N2CCN(CCO)CC2)=CC(S)=N1 22862592 POHBPMZVOIDPOU-UHFFFAOYSA-N 269.414 0.991 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100136903 JERWRHFLMJMVBC-YFKTTZPYSA-N 274.276 0.352 0 40 CCAB in-vitro CCN1C[C@H](C(=O)N[C@H]2CCc3nccn3C2)CC1=O 97197488 AIDGLDSVWBRWAC-MNOVXSKESA-N 276.340 0.183 0 40 CCAB CC(C)(C)OC(=O)NCCNC(=O)NC[C@H]1CCCO1 58017777 FMTCUUPTKSTMKF-SNVBAGLBSA-N 287.360 0.989 0 40 CCAB CC(C)n1cccc1C(=O)NS(=O)(=O)c1cnn(C)c1 179603933 UYCFKDKQUHLYIS-UHFFFAOYSA-N 296.352 0.921 0 40 CCAB C[C@@H](NC(=O)c1cc(F)cc2[nH]cnc12)C(N)=O 58213426 NNUBGCNLVTUKBL-RXMQYKEDSA-N 250.233 0.306 0 40 CCAB Cc1ccc(CN(C)C(=O)Cn2cc(CCO)cn2)o1 97115100 INQLKAJHSMDCEQ-UHFFFAOYSA-N 277.324 0.978 0 40 CCAB C[C@H]1CN(C(=O)C(=O)Nc2cccnc2)C[C@H](C)O1 48722217 FVZBQQMRUFSZSC-UWVGGRQHSA-N 263.297 0.656 0 40 CCAB CS(=O)(=O)NCCCn1cnc2ccccc21 48903581 SDNZJRNDBXXNEV-UHFFFAOYSA-N 253.327 0.976 0 40 CCAB Cc1ccc(CNC(=O)Nc2cnn(CC(N)=O)c2)n1C 65439715 GABDDWACROAXSK-UHFFFAOYSA-N 290.327 0.337 0 40 CCAB O=S(=O)(c1cncc(Cl)c1O)N1CCNCC1 72210785 JVSRLUAZEVQXBB-UHFFFAOYSA-N 277.733 0.035 0 40 CCAB COCc1cc(C(=O)NC[C@@H]2CCCNC2)no1 90254225 AJCOQIGBKFMDTM-SECBINFHSA-N 253.302 0.550 0 40 CCAB Cc1noc(C)c1S(=O)(=O)Nc1ncccn1 16989399 FSGXWFCKTZGIQN-UHFFFAOYSA-N 254.271 0.882 0 40 CCAB O[C@@H](CN1CCNCC1)Cn1ccc2ccccc21 19804895 CCYPWQGZHYYQPS-AWEZNQCLSA-N 259.353 0.907 0 40 CCAB Cc1cnc(C(=O)NCc2ccc3[nH]c(=O)[nH]c3c2)cn1 97372190 FBTIHBSKJJQNDA-UHFFFAOYSA-N 283.291 0.885 0 40 CCAB COC(=O)[C@H]1C[C@H]1C(=O)N1CCN(C2CC2)CC1 89396515 GBQZJMSOJIRHCN-MNOVXSKESA-N 252.314 0.102 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)c1ccc(C)[nH]c1=O 75119083 NETPRQFPZOYGDU-LLVKDONJSA-N 263.341 0.897 0 40 CCAB CC(=O)N(C)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](N)C(C)C 79417925 WPTRVKASVHYJAX-UPJWGTAASA-N 269.389 0.875 0 40 CCAB CN(C)c1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1 218760375 MSQZFEJMBIPTOI-NSHDSACASA-N 290.327 0.051 0 40 CCAB CN1CCCN(CC(=O)Nc2cccc3nonc23)CC1 32578504 PCKANWJLZNBPSQ-UHFFFAOYSA-N 289.339 0.799 0 40 CCAB O=C1N[C@@H](C(F)(F)F)CC[C@@H]1C(=O)N1CCCO1 186349603 HPNBNJQVNRZCFX-NKWVEPMBSA-N 266.219 0.607 0 40 CCAB CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO 31155888 HUZKUSWQRONLOJ-PAPYEOQZSA-N 270.369 0.836 0 40 CCAB biogenic,in-vitro COC(=O)c1cc(S(N)(=O)=O)ccc1NC1CC1 42623618 LLQJUGQQBBLUBO-UHFFFAOYSA-N 270.310 0.695 0 40 CCAB COCCCN1Cc2nc(N(C)C)ncc2C1=O 46087059 FVACSYKJIOIKRB-UHFFFAOYSA-N 250.302 0.535 0 40 CCAB CNC(=O)[C@@H]1CC(c2cnc(N3CCCCC3)nc2)=NO1 226081033 PKEJZSTYKJDLND-LBPRGKRZSA-N 289.339 0.706 0 40 CCAB COC(=O)CN1CCN(C(=O)c2ccc(C)n2C)CC1 195571294 DGMMNMYFLUDQOH-UHFFFAOYSA-N 279.340 0.264 0 40 CCAB C[C@H](C(=O)O)N1CCC[C@@H](C(=O)NCC(F)(F)F)C1 237393087 UCJCRIZITZXYDN-HTQZYQBOSA-N 282.262 0.850 0 40 CCAB CN(C)CC(=O)N1CC2(CCN2C(=O)c2ccco2)C1 96241274 FSXOMTNAJRQHOR-UHFFFAOYSA-N 277.324 0.268 0 40 CCAB Cc1cc(=O)c(OCC(=O)Nc2cnn(C)c2)cn1C 95472830 PSYCGBQEDDDLOJ-UHFFFAOYSA-N 276.296 0.445 0 40 CCAB COCCN1C[C@@H]2CN(Cc3cccnc3)C[C@@H]2C1=O 96244979 MESBLOSURIRESD-KBPBESRZSA-N 275.352 0.618 0 40 CCAB CS(=O)(=O)NCc1nnc2cc(C(F)(F)F)ccn12 238857414 KCEZQATXSNIFHU-UHFFFAOYSA-N 294.258 0.797 0 40 CCAB C[C@H]1CCCN1C(=O)C1=NO[C@@]2(CCCNC2)C1 96157275 XUDAGHOQWKRMMP-GWCFXTLKSA-N 251.330 0.896 0 40 CCAB COCC[C@H]1CO[C@]2(CCN(C(=O)Cn3cccn3)C2)C1 96072110 KCJZIZWVACPOOC-UKRRQHHQSA-N 293.367 0.927 0 40 CCAB CN1CCN(CCc2ccccc2)C[C@H](C(N)=O)C1 257340104 ZEOOGVBHPMCKNO-CQSZACIVSA-N 261.369 0.578 0 40 CCAB Cc1c[nH]c([C@@H]2CCN(CC(=O)N3CCOCC3)C2)n1 257298910 RNUSJEYNEAJRTB-GFCCVEGCSA-N 278.356 0.366 0 40 CCAB O=C(NC[C@@]1(O)CCOc2ccccc21)C(=O)NC1CC1 85470339 DOWAVFYDZRPROX-HNNXBMFYSA-N 290.319 0.052 0 40 CCAB CC(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O 257225448 FGGLXZCMZYAYGV-NDBYEHHHSA-N 251.282 0.064 0 40 CCAB CS(=O)(=O)N1CC[C@H](O)[C@@H](Oc2cccnc2)CC1 257234562 GUDHUJFPMGCZJW-RYUDHWBXSA-N 286.353 0.245 0 40 CCAB COc1ccc(CN2CCO[C@@](C)(C(N)=O)C2)c(F)c1 257207237 BGYVDXIPOMSJQO-CQSZACIVSA-N 282.315 0.911 0 40 CCAB COCC(=O)N1CCN(c2ccnc3ccncc23)CC1 267174100 CSQDBVLUWCXZIA-UHFFFAOYSA-N 286.335 0.925 0 40 CCAB CCO[C@H]1CN(C(=O)COC)Cc2cccn2C1 575403191 FLNRXILWNOASFZ-GFCCVEGCSA-N 252.314 0.882 0 40 CCAB Cn1ncnc1CN1CCC[C@H]1C(=O)N1CCSCC1 71924087 YNDMWKCLZJYMTB-NSHDSACASA-N 295.412 0.355 0 40 CCAB CN1CCO[C@H]2CN(C(=O)c3cccs3)C[C@H]21 96246442 NNVRGILPCFFJDG-ZJUUUORDSA-N 252.339 0.903 0 40 CCAB COc1cccc(N2C(=O)N[C@@H](CC(=O)O)C2=O)c1 166984578 HSXFRYJROLSKRH-VIFPVBQESA-N 264.237 0.595 0 40 CCAB CS(=O)(=O)Cc1cn(Cc2ccccc2)nn1 72160212 AOHHNPVZNHJVMJ-UHFFFAOYSA-N 251.311 0.871 0 40 CCAB CC1(C)O[C@@H]2O[C@H](C(=O)O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 239309007 HDDAMQVWECBJLO-GBMPTNJUSA-N 274.269 0.468 0 40 CCAB N=C1NC(=O)[C@H](CN2C(=O)c3ccccc3C2=O)S1 239563085 UWDRPCUCDARWSQ-QMMMGPOBSA-N 275.289 0.449 0 40 CCAB O=C(c1cncnc1)N1CC[C@H]2C[C@]21C(=O)N1CCCC1 2056225416 VIKJHUZUGSZXRR-SWLSCSKDSA-N 286.335 0.704 0 40 CCAB CC[C@H]1CO[C@@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1 1565546041 RJOVBDJOLLRWBZ-YPMHNXCESA-N 289.397 0.839 0 40 CCAB Cc1cc(C)cc(NC(=O)C(=O)NCCCO)c1 4583606 NDKCVCXTSBJOBL-UHFFFAOYSA-N 250.298 0.741 0 40 CCAB Cn1c(=O)[nH]c2c(nc(-c3ccccc3)n2C)c1=O 182648 XUNASRGTNSBXCW-UHFFFAOYSA-N 256.265 0.627 0 40 CCAB CCN1C(=O)N[C@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O 77379283 VHJQJVDNYIBIHR-CYBMUJFWSA-N 296.348 0.877 0 40 CCAB Cn1c(N)c(C(=O)CCc2ccccc2)c(=O)n(C)c1=O 1574761 SDWBSCCBHASHEV-UHFFFAOYSA-N 287.319 0.482 0 40 CCAB CC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@@H]2O)O1 2539728 NFHXOQDPQIQPKT-HNBLOZHYSA-N 260.286 0.377 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(C)C)cc1 33026315 RWMFLPCBFPGRBY-SECBINFHSA-N 286.353 0.450 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccc(F)cc1 8156608 KSUQINJRDRIFIS-UWVGGRQHSA-N 268.244 0.877 0 40 CCAB CC(C)NC(=O)C[C@H]1SC(N2CCOCC2)=NC1=O 12409664 UZFYNODGDJYGKQ-SECBINFHSA-N 285.369 0.231 0 40 CCAB CS(=O)(=O)c1ccc(N2CC[C@@H](O)C2)cc1N 42783735 YZSHVCKRSZJSDB-SECBINFHSA-N 256.327 0.243 0 40 CCAB C[C@@H](NC(=O)[C@@H](C)N(C)CC(N)=O)c1ccccc1 47629077 YLPUYWGXKFRJAB-GHMZBOCLSA-N 263.341 0.669 0 40 CCAB Cn1cc(CCNC(=O)NC[C@H]2CCCO2)cn1 42865910 AZXDHQPEQGSIRZ-LLVKDONJSA-N 252.318 0.441 0 40 CCAB Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(F)cc1 1390466 WFYYZGMYVNZPIR-UHFFFAOYSA-N 278.283 0.858 0 40 CCAB COC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1cccs1 1388431 GHZSMDOJGMGLCJ-QMMMGPOBSA-N 289.334 0.253 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CS(=O)(=O)c1nccn1C 47943369 ACDXAONUQONMRO-WDEREUQCSA-N 299.396 0.889 0 40 CCAB COC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1C 1426002 BICAWSQBEURXDP-UHFFFAOYSA-N 299.348 0.988 0 40 CCAB CS(=O)(=O)N1CCN(C[C@H](O)c2cccs2)CC1 28913829 OESNJQRXMTWFML-JTQLQIEISA-N 290.410 0.359 0 40 CCAB C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCC(O)CC2)C1 35612076 XCJULVNRFFVWSR-QWRGUYRKSA-N 276.402 0.666 0 40 CCAB Cc1nnc(-n2nc(C(=O)O)c3ccccc3c2=O)nc1O 54361214 ACZVJCRXYBWUHF-UHFFFAOYSA-N 299.246 0.283 0 40 CCAB Cc1noc([C@@]23CCO[C@@H]2CCN(S(C)(=O)=O)C3)n1 107710264 FJLSLMQYHTWYIB-MWLCHTKSSA-N 287.341 0.070 0 40 CCAB CC[C@@H]1CN(C(=O)c2ccc(=O)n(CCOC)n2)CCO1 44864357 ZJWISPSZYYLBPA-LLVKDONJSA-N 295.339 0.141 0 40 CCAB CN(C)c1cc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)ccn1 44942782 TUNOYQWWPXWRRU-JTQLQIEISA-N 297.380 0.312 0 40 CCAB Cc1cc(NC(=O)CS(=O)(=O)c2ccccn2)no1 44946759 KBMVPKGICRGMBZ-UHFFFAOYSA-N 281.293 0.790 0 40 CCAB COC(=O)NCC(=O)N(C)Cc1csc(C)n1 58430199 RTMSJBMVLDJHLV-UHFFFAOYSA-N 257.315 0.766 0 40 CCAB Cn1nnnc1SCC(=O)N1CCc2sccc2C1 12799305 VFSBIUPSJFCPJQ-UHFFFAOYSA-N 295.393 0.949 0 40 CCAB C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 12980257 UQVBBDSPZTZAHM-SNVBAGLBSA-N 273.292 0.414 0 40 CCAB C[C@H](NC(=O)c1c[nH]nn1)c1ccc2c(c1)CC(=O)N2 48999296 YEXLKZXWVNJBNO-ZETCQYMHSA-N 271.280 0.790 0 40 CCAB CCOC(=O)CNC(=O)c1ccc(OC(C)=O)cc1 4177048 PVFYINWNSJDUSZ-UHFFFAOYSA-N 265.265 0.905 0 40 CCAB biogenic,in-vitro Cn1cc(C(=O)N2CCN(c3ncccn3)CC2)ccc1=O 65585813 WDINVPGIWBWOEG-UHFFFAOYSA-N 299.334 0.138 0 40 CCAB Nc1nc(N)nc(CN2CCC[C@@H](C(F)(F)F)C2)n1 14138070 RITOSSBXNGIIKX-ZCFIWIBFSA-N 276.266 0.810 0 40 CCAB CC(C)/C=C/C(=O)N1CC[C@@H](N2CCN(C)CC2)[C@H](O)C1 19228888 GTNGYCAKHCSXNL-DPOFCPOHSA-N 295.427 0.408 0 40 CCAB COC(=O)c1cc(CN2CCN(C)CC2)ccc1O 19590066 NQOMEZKYNGQLCU-UHFFFAOYSA-N 264.325 0.926 0 40 CCAB CC(C)n1cc(Cl)nc(N2CCNCC2)c1=O 62714161 XILVWPCJUYZXDQ-UHFFFAOYSA-N 256.737 0.887 0 40 CCAB Cc1ccccc1CNC(=O)CN1CCCC[C@H]1C(N)=O 9256269 ROARIYYVCAIRIH-AWEZNQCLSA-N 289.379 0.951 0 40 CCAB COc1ccnc(N2CCn3c(nnc3C3CC3)C2)n1 83984349 RRFBRCYDKHLVBD-UHFFFAOYSA-N 272.312 0.974 0 40 CCAB CC1(C(=O)NCCOCC(N)=O)CCCCCC1 97080461 DVYACLCEWNWLQU-UHFFFAOYSA-N 256.346 0.965 0 40 CCAB CC(C(=O)NC[C@@H](O)CN1CCOCC1)=C1CCCC1 95442297 NFNFIHNHUMAHGY-CQSZACIVSA-N 282.384 0.686 0 40 CCAB Cn1cc(CCNC(=O)C2SCCS2)cn1 89755669 IYDVXBNIVLETKZ-UHFFFAOYSA-N 257.384 0.885 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/c2cccc(F)c2)C1=O 408591876 KXLAZUBRHHEMEK-WEVVVXLNSA-N 264.212 0.803 0 40 CCAB CNC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O 408787871 AIURQSZRLHSBMT-VIFPVBQESA-N 286.353 0.596 0 40 CCAB Nc1cccc(OCC(=O)NC[C@@H]2CCCO2)c1 31896773 NNLZBDCNDPRIMB-LBPRGKRZSA-N 250.298 0.943 0 40 CCAB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 218073696 HIRMSIAHMJIOFI-NEPJUHHUSA-N 286.349 0.177 0 40 CCAB CC(=O)N1CC(c2nc(C)cc(N3CC[C@@H](O)C3)n2)C1 72386885 BVDMGUWQXWYMMQ-GFCCVEGCSA-N 276.340 0.302 0 40 CCAB CC(=O)NCCNc1ccc(C[C@@H]2CCCN(C)C2)nn1 72386943 RRVUDRJZUCYYPR-ZDUSSCGKSA-N 291.399 0.909 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(Nc3ccccc3)[C@@H]2C1 217419982 YOPZKCJVLLCNBF-NXEZZACHSA-N 283.378 0.369 0 40 CCAB C[C@@]1(NC(=O)Cc2cccs2)CCS(=O)(=O)C1 32667816 SZYWTMMLKDOPAW-LLVKDONJSA-N 273.379 0.984 0 40 CCAB O=C(C[C@H]1Cn2ncnc2NC1=O)Nc1ccccn1 40386625 YSEXSSMXMLNECX-QMMMGPOBSA-N 272.268 0.270 0 40 CCAB Cc1noc(-c2cncnc2-n2ccc(C(=O)O)n2)n1 96517422 ROFQTPYUWWIKMR-UHFFFAOYSA-N 272.224 0.719 0 40 CCAB C[C@H]1[C@@H](C)N(C)CCN1C(=O)Cn1ccccc1=O 95983385 YMGIWLUTBWDLPD-NEPJUHHUSA-N 263.341 0.399 0 40 CCAB c1cnc(NC[C@@H]2CO[C@]3(CNCCOC3)C2)nc1 96078461 VTVNUXWALIEMIR-YPMHNXCESA-N 264.329 0.284 0 40 CCAB CCc1cc(C(=O)N2CC[C@@](C)(C(=O)OC)C2)[nH]n1 96470928 BIBNWLODJHQPFK-CYBMUJFWSA-N 265.313 0.997 0 40 CCAB Cc1nonc1NC(=O)CSc1nc(N)cc(N)n1 95482028 PZPBZVUENHFGMC-UHFFFAOYSA-N 281.301 0.063 0 40 CCAB CN(C(=O)c1cc(F)ccc1F)[C@@H]1CC[C@@H](O)[C@@H]1O 257339803 ZDHAAIDEOWRFKU-IJLUTSLNSA-N 271.263 0.921 0 40 CCAB Nc1nccnc1[C@H]1CN(C(=O)c2cnccn2)CCO1 257297946 RJLLOKIOYSSVIL-SNVBAGLBSA-N 286.295 0.063 0 40 CCAB CN(C(=O)c1cccc(F)c1O)[C@@H]1CC[C@@H](O)[C@@H]1O 257228631 FUPVFZKCFRDCQV-CKYFFXLPSA-N 269.272 0.488 0 40 CCAB O=C(/C=C/c1ccc(C(=O)OCCO)cc1)OCCO 255190219 VRXWLVXTEZBLQI-ZZXKWVIFSA-N 280.276 0.384 0 40 CCAB C[C@]1(O)CCN(S(C)(=O)=O)C[C@@H]1Oc1ccccc1 257279034 OESNYUUIJIDQQL-STQMWFEESA-N 285.365 0.850 0 40 CCAB Cc1ccc2nc(C(=O)N3C[C@@H](O)[C@H](N(C)C)C3)cn2c1 257211109 BXNILMCCWHKYQM-CHWSQXEVSA-N 288.351 0.390 0 40 CCAB c1ccc(-n2nnnc2CNCCn2cccn2)cc1 54050633 MSKJDAKXFTZDQX-UHFFFAOYSA-N 269.312 0.649 0 40 CCAB COCCN1CC[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]2C1=O 585107844 RGSZNSYBNYSCFC-VXGBXAGGSA-N 298.358 0.832 0 40 CCAB CCCc1ccc(CNC[C@@H]2COC[C@@H](O)[C@H]2O)o1 585285969 GNOQZKZUUUGYJT-HONMWMINSA-N 269.341 0.690 0 40 CCAB COCCN1CC[C@]2(CN(C(C)=O)CC(F)(F)C2)C1=O 585093430 WCZUKSQFPUNMJJ-LBPRGKRZSA-N 290.310 0.739 0 40 CCAB CN[C@H]1CCCN(C(=O)Cn2nc(C)cc2C)C1 53201916 CXRJZJIBHIHXID-LBPRGKRZSA-N 250.346 0.710 0 40 CCAB CCOc1ccc(S(=O)(=O)CCOCCO)cc1 58046205 KNRXLDFEOCSFGI-UHFFFAOYSA-N 274.338 0.868 0 40 CCAB Cn1c(O)nc2nc(O)n(Cc3ccccc3)c(=O)c21 888085256 WECAIUTUWDGHGH-UHFFFAOYSA-N 272.264 0.590 0 40 CCAB COC[C@@H](O)CN(C)CCn1cc(Br)cn1 96424661 ADWVADSMKOESIO-JTQLQIEISA-N 292.177 0.585 0 40 CCAB C[C@]1(O)[C@@H](CO)O[C@@H](Oc2ccccc2)[C@](C)(O)[C@]1(C)O 12359341 XHRFLHCENKCREB-NIFZNCRKSA-N 298.335 0.036 0 40 CCAB Cc1nnc(N2CC[C@@H](N3CCOC3=O)C2)s1 853809032 KLOOGPHBQFBFMU-MRVPVSSYSA-N 254.315 0.877 0 40 CCAB Cn1ccc(C(=O)NCCCn2cccn2)cc1=O 30165135 DQDXEWMBLKRKQN-UHFFFAOYSA-N 260.297 0.402 0 40 CCAB O=C([C@@H]1CCCO1)N1CCC2(CC1)CNCCO2 96049030 LMNPDDGGXGAXCZ-NSHDSACASA-N 254.330 0.146 0 40 CCAB COCC(=O)N1CCC2(CC1)C[C@@H](N1CCCC1)CO2 2055835468 RPQYWQAGQGZHRM-CYBMUJFWSA-N 282.384 0.879 0 40 CCAB C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 100160069 HNBWDTVDZIXTAL-HTOUZHAPSA-N 261.277 0.513 0 40 CCAB O=C(NCc1cn(-c2cccnc2)nn1)[C@@H]1CCCO1 575414549 WEOIFTXXKNIILP-LBPRGKRZSA-N 273.296 0.458 0 40 CCAB O=C(O)c1cccc(NC(=O)[C@@H]2COCCO2)c1 37420883 JXTCHIFXGHRLMG-JTQLQIEISA-N 251.238 0.739 0 40 CCAB Cc1n[nH]c(SCC(=O)Nc2ccccn2)nc1=O 51369 DWKRFOLDOZWGMK-UHFFFAOYSA-N 277.309 0.599 0 40 CCAB COc1ccc2cnn(CCO)c(=O)c2c1OC 486032 MNGJZPSCICKTPH-UHFFFAOYSA-N 250.254 0.406 0 40 CCAB biogenic Nc1nn(CCO)c2c1[C@H](c1ccccc1)CC(=O)N2 77101479 KUZAKXSNTXAHMV-JTQLQIEISA-N 272.308 0.932 0 40 CCAB CCS(=O)(=O)C[C@H](C)N(C)C(=O)[C@@H]1CCCO1 78677079 CBKQRFKHACJLOE-UWVGGRQHSA-N 263.359 0.447 0 40 CCAB C[C@@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 3096064 GTCDECIWLAKLJP-MNOVXSKESA-N 262.309 0.537 0 40 CCAB O=C(CN1CCCCCCC1=O)N1CCOCC1 47698046 ADZXILSTTDDKRK-UHFFFAOYSA-N 254.330 0.638 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NCc2ccccc2)CCO1 24014571 GFLHQEBMYDQVNT-LBPRGKRZSA-N 291.351 0.733 0 40 CCAB C[C@H](Oc1ccc(F)cc1)C(=O)NS(C)(=O)=O 42278561 QEYHUKLYZAOXAG-ZETCQYMHSA-N 261.274 0.669 0 40 CCAB Cc1cc(CN2CCN(C[C@H](C)O)[C@@H](C)C2)no1 106840881 NKQONHMFOJZCGQ-QWRGUYRKSA-N 253.346 0.870 0 40 CCAB COc1ccc(S(=O)(=O)N2CCC(=O)N2)cc1 1402375 HHNYQFMFYHHVAJ-UHFFFAOYSA-N 256.283 0.121 0 40 CCAB C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)C[C@@H]1CCCO1 107058894 LYXHBDPRJJFASX-OUAUKWLOSA-N 262.375 0.035 0 40 CCAB CNC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)on1 48273103 IPYKAISZRVOOPZ-SECBINFHSA-N 253.302 0.874 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNC(=O)[C@@H](C)S(C)(=O)=O)C1 48221304 HDYQTQMUHKSKDW-GRYCIOLGSA-N 290.429 0.514 0 40 CCAB COc1c(CN[C@H](C)CN2CCCC2=O)c(C)nn1C 58426859 IXADPDDZYWCAFH-SNVBAGLBSA-N 280.372 0.838 0 40 CCAB O=C(CNC(=O)c1ccccc1)Nc1nncs1 12740478 VYRPTDOBCHNBDP-UHFFFAOYSA-N 262.294 0.907 0 40 CCAB NS(=O)(=O)CCNc1ncnc2ccsc12 36745937 QOYRLLRFDFWUSL-UHFFFAOYSA-N 258.328 0.392 0 40 CCAB CN1C(=O)C=C(Nc2cccc(OCCO)c2)C1=O 11613083 YPOQKORTPVXNLR-UHFFFAOYSA-N 262.265 0.352 0 40 CCAB Cc1cc(N2CCC[C@@H](Cn3cncn3)C2)n2ncnc2n1 69740926 JYTFAJRBVVHRLJ-GFCCVEGCSA-N 298.354 0.941 0 40 CCAB CCNC(=O)NC(=O)COC(=O)c1cc(C)oc1C 3464290 GXCGYJVQPDIWCS-UHFFFAOYSA-N 268.269 0.899 0 40 CCAB COc1cc(CNCCCO)ccc1OCC(=O)O 62716916 YZRDXLWNUGYYCU-UHFFFAOYSA-N 269.297 0.631 0 40 CCAB CN(C)c1ccc(Cc2c(N)nc(N)nc2N)cc1 38600126 NETUIOZVDFYYGS-UHFFFAOYSA-N 258.329 0.880 0 40 CCAB O=S(=O)(Cc1ccccc1)NCC1(CO)CC1 49462377 QNUPGNFGRLRKRQ-UHFFFAOYSA-N 255.339 0.879 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1 4218453 BGUYMWFCTCFMEF-SECBINFHSA-N 287.341 0.512 0 40 CCAB COc1c(C[C@H](O)CO)cc2c(c1OC)OCO2 14988438 KFHVABOPRNEKHN-QMMMGPOBSA-N 256.254 0.328 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@@H](N)[C@H](C)O)c(Cl)c1 80738801 NXJNJOUFJNGFCM-WCBMZHEXSA-N 292.788 0.635 0 40 CCAB COc1ccc(C[C@@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 7998095 YKJYKKNCCRKFSL-IHRRRGAJSA-N 265.309 0.502 0 40 CCAB biogenic c1cnc(N2CCC[C@@H](Nc3cncc4nnnn34)C2)nc1 69161071 MKCXJBFHTLRFDR-SNVBAGLBSA-N 297.326 0.390 0 40 CCAB CNC(=O)CCN1CCO[C@@H]2CC[C@@H](OC)C[C@@H]21 96484552 WBFWSECKUOYFCO-GRYCIOLGSA-N 256.346 0.391 0 40 CCAB COC(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)OC 84456837 AQGQWGZQQXMNQE-VIFPVBQESA-N 274.317 0.436 0 40 CCAB CN(CCC(=O)N1CCOCC1)CCc1nccs1 95435442 KRZQSKXDGOLNEQ-UHFFFAOYSA-N 283.397 0.866 0 40 CCAB CC(=O)NCCCS(=O)(=O)c1nc(C)cs1 95977393 ACBHYAAEPBWIBG-UHFFFAOYSA-N 262.356 0.751 0 40 CCAB CC1(C)CN(c2ncnc3[nH]cnc23)CC[S@@]1=O 88756799 KXGBPYDNFULXQC-GOSISDBHSA-N 265.342 0.700 0 40 CCAB Cc1ccc(C)c(Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)c1 72226859 UYEOQCFEVQLDOG-UHFFFAOYSA-N 299.334 0.671 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(CN)CN 218423316 SNUSQYNMCPTGPG-NEPJUHHUSA-N 286.372 0.630 0 40 CCAB CCOC(=O)C1=C(CN(C)Cc2ccco2)NC(=O)NC1 30276369 LBRCIHPUZXDRBB-UHFFFAOYSA-N 293.323 0.841 0 40 CCAB Cc1nn([C@@H](C)CNC(=O)C2CNC2)c(C)c1C 72354400 KNVLZVLRTGZPRD-QMMMGPOBSA-N 250.346 0.705 0 40 CCAB COC[C@@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccccc1 217980633 VRYPQHDHCQHBJK-JQWIXIFHSA-N 270.306 0.950 0 40 CCAB CNC(=O)Cn1cc(COc2ccccc2OC)nn1 227160314 UFLCALYSRLONIC-UHFFFAOYSA-N 276.296 0.612 0 40 CCAB Cc1nnc(NC(=O)c2nc(-c3cnccn3)no2)s1 42381699 FZKDYMHOXXZONR-UHFFFAOYSA-N 289.280 0.939 0 40 CCAB O=C(NCCc1ccccn1)C(=O)NC1CCCC1 339310935 DKAGWUUTHOBOMH-UHFFFAOYSA-N 261.325 0.799 0 40 CCAB CCCS(=O)(=O)N1CCCN(c2ncccn2)CC1 96420441 LFKNDVBYECQWIB-UHFFFAOYSA-N 284.385 0.729 0 40 CCAB COCCN1CCc2ncnc(N(C)C)c2CC1 96084014 OMFXYTCBHBRRPP-UHFFFAOYSA-N 250.346 0.590 0 40 CCAB CCOCC(=O)N1CC[C@]2(CCN2c2ncccn2)C1 96076143 JJJLZIWTIZZWRD-AWEZNQCLSA-N 276.340 0.694 0 40 CCAB COC[C@]1(N)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 242390320 AKKUXXIJJDOKPQ-XQQFMLRXSA-N 285.365 0.550 0 40 CCAB CCOC(=O)[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O 252516979 YOIZTBSOSVVTPG-LOWVWBTDSA-N 283.349 0.458 0 40 CCAB CC(C)(C)CC(=O)NC[C@@]1(OCCO)CCOC1 617714482 JEZLHRNYIAYPDS-ZDUSSCGKSA-N 259.346 0.707 0 40 CCAB CNC(=O)COc1ccccc1CNC[C@H](C)O 49021018 TWKARIDCCPNYGK-JTQLQIEISA-N 252.314 0.282 0 40 CCAB O=C1C[C@@H](NC(=O)Cc2ccc(Cl)cc2)CN1 70640646 CIKSQYTYIGFZDE-SNVBAGLBSA-N 252.701 0.887 0 40 CCAB COCCN(C(=O)[C@H]1CCOC1)c1nnc(C)s1 72373455 OLAYSMHKFTVPNT-VIFPVBQESA-N 271.342 0.862 0 40 CCAB CC(C)NC(=O)c1nnc2n(c1=O)CCN2c1ccccc1 11613412 XLXNROXGKVJVFY-UHFFFAOYSA-N 299.334 0.928 0 40 CCAB CCS(=O)(=O)N1CCC[C@H](Oc2ccncn2)C1 575604801 FOYOJYKSJSMRAD-JTQLQIEISA-N 271.342 0.670 0 40 CCAB Cn1cc(NC(=O)[C@H]2C(=O)NC[C@@H]2C(C)(C)C)cn1 585149559 GXZZCTSEBIDRPR-VHSXEESVSA-N 264.329 0.767 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1C 32906726 YSOLPGUXZABSJL-UHFFFAOYSA-N 274.317 0.501 0 40 CCAB CC(=O)Nn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 12313409 NPRMPKUIHDATBL-UHFFFAOYSA-N 287.254 0.811 0 40 CCAB O=C1NCCN1C(=O)NC[C@H](OCCO)c1cccs1 575620811 MHEKLCKKTZUKQX-VIFPVBQESA-N 299.352 0.533 0 40 CCAB COc1ccccc1-c1cc(C(=O)NCC(N)=O)n[nH]1 38488970 WSAWWWCIVWIOSL-UHFFFAOYSA-N 274.280 0.300 0 40 CCAB CC1CCN(S(=O)(=O)NCCCn2cncn2)CC1 40515903 ZQLAMCJDTYKPKN-UHFFFAOYSA-N 287.389 0.235 0 40 CCAB C[C@@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)c1ccncc1 52606608 ODYPSZMHMGVUQI-ZYHUDNBSSA-N 297.380 0.683 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C[C@@H]3CCCO3)CCO2)n1 76048930 NJGDWCFDZGYVJW-QWRGUYRKSA-N 252.318 0.665 0 40 CCAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2o1 2353707 WQLKRETXZLXHRI-QMMMGPOBSA-N 298.320 0.578 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)[C@H]3C[C@H](O)CN3)ccc12 2517184 PCWCKAVECMRKHV-CMPLNLGQSA-N 288.303 0.763 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O 8579583 VVSWDMJYIDBTMV-KTEZLCCFSA-N 282.292 0.194 0 40 CCAB CC(C)C[C@H](NC(=O)[C@@H]1CCOC1)C(=O)Nc1cc[nH]n1 103985109 BPGIJHTVIWTXMB-MNOVXSKESA-N 294.355 0.916 0 40 CCAB CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(Cl)cc2)C1=O 104212172 FDJBKFIOTKSVCM-VIFPVBQESA-N 265.652 0.988 0 40 CCAB COC(=O)[C@@H]1CCCCN1C(=O)c1cnn(C)c1C 42648481 VCUMMEIGRKMIDT-NSHDSACASA-N 265.313 0.896 0 40 CCAB O=C1c2ccccc2C(=O)N1CN1CCC(O)CC1 23623692 QSQJZVGTQRJGBP-UHFFFAOYSA-N 260.293 0.697 0 40 CCAB COC[C@H](O)COc1ccccc1C(=O)N1CCOCC1 1298304 GDCUQHUZCIRDRO-LBPRGKRZSA-N 295.335 0.545 0 40 CCAB O=C1CC[C@@]2(C(=O)NC[C@H]3CCCO3)SCCN12 24979759 ORTGRFXMIVXDNJ-SKDRFNHKSA-N 270.354 0.347 0 40 CCAB Cc1nnc(SCC(=O)N2CCNC2=O)n1C1CC1 12594858 ARJOLDCITVXNOF-UHFFFAOYSA-N 281.341 0.565 0 40 CCAB O=S1(=O)CCN(c2nccc(C(F)(F)F)n2)CC1 57839953 IZRFPGVTSXLHBO-UHFFFAOYSA-N 281.259 0.730 0 40 CCAB COCCN1CN(n2cnnc2)c2nc3ccccc3n2C1 20637286 ISVOCSZPKNSCCT-UHFFFAOYSA-N 299.338 0.775 0 40 CCAB CCCCN1C(=O)C(=O)N(CC(=O)N[C@H](C)CC)C1=O 48272933 UJWVGVOEDZJBPM-SECBINFHSA-N 283.328 0.492 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)CC(N)=O)cc1Cl 45744593 KTOWRUSMNATATK-UHFFFAOYSA-N 276.745 0.754 0 40 CCAB CN(CC(N)=O)C(=O)c1cc(-c2ccccc2)on1 65424109 XNMCFFYJNVDWDW-UHFFFAOYSA-N 259.265 0.899 0 40 CCAB Cc1cncnc1N1CCN(c2ccc3nncn3n2)CC1 641350904 MVQHTWDIXONMCU-UHFFFAOYSA-N 296.338 0.549 0 40 CCAB CCn1ncc(N2CCC(C(N)=O)CC2)c(Cl)c1=O 6662544 XULTWEZQKLWSRP-UHFFFAOYSA-N 284.747 0.618 0 40 CCAB Cc1ccc(-c2nnc(SCCC(N)=O)n2N)cc1 23357120 DVUBTKXKFFDBRW-UHFFFAOYSA-N 277.353 0.935 0 40 CCAB c1ccc(-n2ncc(-c3nc([C@@H]4COCCN4)no3)n2)cc1 96001450 ZAYQNFPGGDNQCQ-LBPRGKRZSA-N 298.306 0.978 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1 69327321 KPSJORKMGBMMGO-VIFPVBQESA-N 263.297 0.890 0 40 CCAB CC(C)NC(=O)CN(C)C(=O)[C@H]1CC(=O)N(C(C)C)C1 69527752 QOEPIQXKWYVQEB-NSHDSACASA-N 283.372 0.226 0 40 CCAB C[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2CCC[C@@H]2C1 96462242 WXTVZVKQSYHHBV-IVZWLZJFSA-N 260.359 0.183 0 40 CCAB C[C@@H]1CCC[C@](O)(CNC(=O)[C@@H]2CCC(=O)N2)C1 87072485 ZUCGBSOTEYGHPF-GBIKHYSHSA-N 254.330 0.322 0 40 CCAB Cc1nccc(C(=O)N2CCC[C@H](n3cncn3)C2)n1 72234923 GTNVAGCCNVAIHP-NSHDSACASA-N 272.312 0.854 0 40 CCAB O=C1CNC(=O)N1CCN1CCCC[C@@H]1Cn1cccn1 75131834 YWTUTAYCZCRIBB-GFCCVEGCSA-N 291.355 0.289 0 40 CCAB CCOC(=O)[C@H](N)[C@H](O)c1ccc(S(C)(=O)=O)cc1 62724048 CEEHCOWSYFANRT-GHMZBOCLSA-N 287.337 0.014 0 40 CCAB Cc1ccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)cc1C 78401804 WOZWLGOYPKFADV-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB C[C@]12NC(=S)N[C@H](c3ccccc3O1)[C@@H]2C(N)=O 71785100 LLGXLATYNRJHFH-LNLATYFQSA-N 263.322 0.416 0 40 CCAB CCCNC(=O)CNC(=O)c1csc(NC(C)=O)n1 48100828 PLDPRZXLMGIHPR-UHFFFAOYSA-N 284.341 0.358 0 40 CCAB CC(C)NC(=O)[C@H]1C[C@H]2OCC[C@H]2N(c2ncccn2)C1 96041203 KEFMMMWNJDVJRK-YNEHKIRRSA-N 290.367 0.985 0 40 CCAB COC[C@@H](O)CN(C)c1cncc(-n2nc(C)cc2C)n1 96429216 QGSIHUVSJWUPEW-LBPRGKRZSA-N 291.355 0.723 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)CNC(=O)c2ccn(C)n2)C1 96192341 RRUNTNIAMBBHRB-GHMZBOCLSA-N 278.356 0.654 0 40 CCAB COC[C@@H]1CN(C)C(=O)[C@@H]2CCN([C@H]3CCOC3)CC[C@H]12 96066435 ZRZDDLRWZLFFKV-BYNSBNAKSA-N 296.411 0.838 0 40 CCAB C[C@@H]1N(C)C(=O)COC12CCN(C(=O)c1ccno1)CC2 96070245 JBYYDSMQGCCFOS-JTQLQIEISA-N 293.323 0.527 0 40 CCAB Cc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCC2)n1 604382364 PFXJJSNYDWWDGA-KLHDSHLOSA-N 291.395 0.828 0 40 CCAB biogenic,in-vitro CN1C(=O)CCC[C@H]2CN(C(=O)c3cccnn3)CC[C@H]21 257209934 BSLXYACUNQWZDX-WCQYABFASA-N 288.351 0.950 0 40 CCAB CNC(=O)CN1CCN(C)[C@@H](c2ccc(OC)cc2)C1 257322765 WHIDZQYXYQTHMU-CQSZACIVSA-N 277.368 0.730 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)c2cccc(C)n2)CC[C@@H]1O 257207829 BJMNXWOWWJPQKG-JSGCOSHPSA-N 291.351 0.492 0 40 CCAB COc1ccc([C@@H]2CNCCN2CC(=O)N(C)C)cc1 257303035 SFNDJVRJMRNLOU-AWEZNQCLSA-N 277.368 0.730 0 40 CCAB CN1N=C(C(=O)N2CCC3(CC2)C[C@H]3C(=O)O)CCC1=O 262334216 YVKUCFPPKBPTKD-VIFPVBQESA-N 293.323 0.308 0 40 CCAB O=C(O)CCCc1nnc2nc(C(F)(F)F)[nH]n2c1=O 584905886 VAVGNNFEDMBODU-UHFFFAOYSA-N 291.189 0.239 0 40 CCAB COc1ncccc1CNC(=O)N[C@H]1CCS(=O)(=O)C1 44945891 KDHNBNLCNDNUJM-JTQLQIEISA-N 299.352 0.077 0 40 CCAB CC(C)=C[C@H]1[C@@H](C(=O)NCCS(N)(=O)=O)C1(C)C 56862682 YKUGLSJZQLFQPJ-UWVGGRQHSA-N 274.386 0.630 0 40 CCAB O=C1NCC[C@H]1N1C[C@@H]2COC[C@]2(c2ccccc2)C1 931902801 FOHOZUMEPXAYNL-FMKPAKJESA-N 272.348 0.775 0 40 CCAB Cc1cc(C)cc(NC(=O)C(=O)NC[C@@]2(O)CCOC2)c1 179647809 XPYACPPVKSXWCL-HNNXBMFYSA-N 292.335 0.510 0 40 CCAB Cc1ccc(N2C[C@H](NS(C)(=O)=O)CC2=O)cc1C 5221897 UWPJTNADCKNTTB-LLVKDONJSA-N 282.365 0.958 0 40 CCAB O=C(CCN1C(=O)C[C@@H]1c1ccco1)N1CCOCC1 5618764 OVMUXYDKITTXET-LLVKDONJSA-N 278.308 0.802 0 40 CCAB CCCCCNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 16638464 WCYCEBUUCHNFSS-LLVKDONJSA-N 276.402 0.964 0 40 CCAB CN1CCN(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)CC1 17008625 DIVXBSKNWNCRCK-KXNHARMFSA-N 281.356 0.012 0 40 CCAB Cc1cnc(C(=O)N[C@@H](Cn2nccn2)C(C)C)cn1 238883373 PQEDBFVHXOKENK-LBPRGKRZSA-N 274.328 0.831 0 40 CCAB CC(=O)N[C@@H](C)C(=O)NCCOc1ccc(F)cc1 30132173 ZRJAVWUHTIGUJE-VIFPVBQESA-N 268.288 0.845 0 40 CCAB CCOC(=O)C1=C(CN(CC)C2CC2)NC(=O)NC1 29913068 JWTBPCGJQPHJGD-UHFFFAOYSA-N 267.329 0.601 0 40 CCAB COc1ccc(C(=O)Cn2cnc3c(nnn3C)c2=O)cc1 13531286 VORIBHZYXMRPFI-UHFFFAOYSA-N 299.290 0.417 0 40 CCAB CC(C)c1nnc(N2CC(C(=O)N3CCOCC3)C2)s1 2298187964 WMLWTDUDGOVVPZ-UHFFFAOYSA-N 296.396 0.957 0 40 CCAB CN(C)C(=O)CCN1CCN(Cc2ccccn2)CC1 40511232 RGGJLNGHHHINOH-UHFFFAOYSA-N 276.384 0.678 0 40 CCAB C[C@H](NC(=O)c1cnc2n(c1=O)CCS2)C1CC1 32768846 FSWRZNCMNZIOQR-ZETCQYMHSA-N 265.338 0.877 0 40 CCAB NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2 8546326 KQXBJFAVBMZNJY-UHFFFAOYSA-N 257.629 0.711 0 40 CCAB CCOC(=O)Nc1c(Cl)n(C)c(=O)n(C)c1=O 1638368 KUSHDFAWIJVLHT-UHFFFAOYSA-N 261.665 0.306 0 40 CCAB C[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 4064004 QEDGSRCMIJUGBU-GARJFASQSA-N 261.325 0.141 0 40 CCAB CNC(=O)c1ncn(Cc2ccccc2)c1C(=O)NC 22203923 SYSDBACGTNUMBU-UHFFFAOYSA-N 272.308 0.651 0 40 CCAB COc1ccc([C@]2(CCC(=O)O)NC(=O)NC2=O)cc1 71629060 LMXRVLVTZQMTKX-ZDUSSCGKSA-N 278.264 0.595 0 40 CCAB CCn1ccnc1CN1CCN([C@H](C)C(=O)O)CC1 54743807 ZEZXAORKWUERIY-LLVKDONJSA-N 266.345 0.494 0 40 CCAB O=C(NCC1CC1)N1CCN(c2cnccn2)CC1 26149726 CKCLEJJMWCYFQV-UHFFFAOYSA-N 261.329 0.718 0 40 CCAB Cc1cn2nc(NCCc3n[nH]c(=O)[nH]3)sc2n1 72307654 MSBKYJXQVHVGLT-UHFFFAOYSA-N 265.302 0.165 0 40 CCAB O=C(NCc1ccccn1)NC[C@H]1CCS(=O)(=O)C1 44946327 ITJDAFCOJANJCQ-SNVBAGLBSA-N 283.353 0.316 0 40 CCAB C[C@@H]1CN(C(=O)NCCCn2cccn2)CCO1 44968364 WXPNERBROXGLNO-LLVKDONJSA-N 252.318 0.704 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccnc1S 58394325 OXYUHEVSWYFEOQ-SSDOTTSWSA-N 272.351 0.287 0 40 CCAB C[C@H]1CCCN(C(=O)Cn2cnnc2[S@@](C)=O)C1 58418071 UQYZBFNTIUIHPA-YYSFKGJASA-N 270.358 0.274 0 40 CCAB Cn1ncc2c(N[C@@H]3CCc4ncnn4C3)ncnc21 69700015 PCEUVPPHBPTZMZ-MRVPVSSYSA-N 270.300 0.382 0 40 CCAB CCOCCN1CCN(Cc2cnn(C)c2)C[C@@H]1C 69818892 DCANEJPZBIAFRD-ZDUSSCGKSA-N 266.389 0.963 0 40 CCAB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(N)=O 4462715 VZLPHMQPCLDNJF-LURJTMIESA-N 280.305 0.761 0 40 CCAB NC(=O)CCc1n[nH]c(=S)n1Cc1ccco1 14093435 SSLZMYMNQDTHCN-UHFFFAOYSA-N 252.299 1.000 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)c1cc(-c2ccco2)on1 72096283 UMHAMEIQNCMCEL-MRVPVSSYSA-N 275.264 0.895 0 40 CCAB Cc1nc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)cn1C 72277726 QPZKDULYRGKGDP-LLVKDONJSA-N 284.385 0.197 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CCc2nccn2C1 72278605 CUCLMAAWNPIOKB-GFCCVEGCSA-N 287.367 0.907 0 40 CCAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C2CC2)C1 84792546 UVPJICQTSKBKLO-JTQLQIEISA-N 290.385 0.601 0 40 CCAB O=C1C[C@H](C(=O)NC2(C(=O)O)CC2)c2ccc(F)cc2N1 95989647 LKOIBDPOANLRFA-VIFPVBQESA-N 292.266 0.985 0 40 CCAB Cc1cccc(OCC(=O)N[C@@]2(C(=O)O)CCOC2)c1 85848613 CQRKNYDNWQFCQW-AWEZNQCLSA-N 279.292 0.734 0 40 CCAB COc1ccccc1C1=NO[C@H](C(=O)NCCN(C)C)C1 36615423 ZECKZPTUWLSEPE-AWEZNQCLSA-N 291.351 0.866 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)CN 218084443 YCKXHOVRZDNTML-AVGNSLFASA-N 284.381 0.252 0 40 CCAB Cc1nccnc1N1CCN(c2ccnc(N(C)C)n2)CC1 357477579 BEIRSKIGQSNYQC-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB O=C(NC[C@@H]1C[C@@H]2C=C[C@H]1C2)C(=O)Nc1ccn[nH]1 44921807 YKBXXUSMICGYEE-UTLUCORTSA-N 260.297 0.677 0 40 CCAB Cc1ccc2nnc(C(=O)N3CCOCC3)nc2c1 46088365 LRUAPHJKJBOUDO-UHFFFAOYSA-N 258.281 0.806 0 40 CCAB NC(=O)N1CCOC[C@@]2(CCN(Cc3nccs3)C2)C1 96202229 KKQPVXVSLWIURF-CYBMUJFWSA-N 296.396 0.746 0 40 CCAB O=C1OC[C@]2(CO)S[C@@H](c3ccccc3)N[C@@H]12 90727153 BFOKIVXRLAGCCU-NHCYSSNCSA-N 251.307 0.678 0 40 CCAB CN1CCN(C[C@@H]2CCC[C@]3(CCNC3)O2)CC1 96207007 YRDNFIUPCRUAMP-UONOGXRCSA-N 253.390 0.535 0 40 CCAB Cc1[nH]c(=O)c(C(=O)O)cc1I 96517585 RHJGGNIXLVYVBF-UHFFFAOYSA-N 279.033 0.986 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)CN 242688605 VUQCUJWKPOMWSJ-YNEHKIRRSA-N 268.382 0.552 0 40 CCAB C[C@]12CCCN(C(=O)Cn3cccn3)[C@H]1CCCC(=O)N2 257309589 UBMMBMVNPYMGOZ-WFASDCNBSA-N 290.367 0.933 0 40 CCAB Cc1noc([C@@H]2CCCN(CCS(C)(=O)=O)C2)n1 52861733 IGWLZTVWTNOGLM-SNVBAGLBSA-N 273.358 0.602 0 40 CCAB CC(=O)N1CCO[C@@](C)(C(=O)Nc2c(C)nn(C)c2C)C1 257337940 YVCBMBYLSHMKBM-CQSZACIVSA-N 294.355 0.613 0 40 CCAB O=C1CO[C@H]2CN(C(=O)CCOc3ccccc3)C[C@@H]2N1 257217919 DBCPXHRIXDMPNM-STQMWFEESA-N 290.319 0.181 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCN1C(C)=O 257277082 NWIVMZIINQYWRC-CQSZACIVSA-N 293.342 0.604 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1cc(C)c(F)cc1F 135415829 KDPPOLXZHUNEKE-RYUDHWBXSA-N 270.279 0.990 0 40 CCAB CO[C@@H]1COC[C@@H](CNCc2ccc3nc[nH]c3c2)[C@@H]1O 585286181 JXPXKQSOKYJIHD-DFBGVHRSSA-N 291.351 0.675 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1Cc1c(C)n[nH]c1C 585277916 YYQKRNGRWBYEQI-AWEZNQCLSA-N 280.372 0.883 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1n[nH]c2ccccc12 17638245 IGJJZXDHEZJPTI-MRVPVSSYSA-N 279.321 0.480 0 40 CCAB Cc1nc(CNC(=O)N[C@H]2c3ccccc3C[C@H]2O)no1 74610035 MFAQWVHUQOODGU-YPMHNXCESA-N 288.307 0.836 0 40 CCAB Cc1ccc(C(=O)N2CCOC[C@@H]2CN(C)CCO)cc1 85469788 VHBJJDRXZMPVDU-HNNXBMFYSA-N 292.379 0.760 0 40 CCAB O=C(O)c1ccc(CN2CCN3C(=O)NC[C@H]3C2)cc1 85436131 PQIOPECILGKYGM-LBPRGKRZSA-N 275.308 0.594 0 40 CCAB biogenic,in-vitro C[C@H](Oc1ccccc1)C(=O)N1CCOC[C@@H]1C(=O)O 88375177 AGHDOTBMBHPDGE-CMPLNLGQSA-N 279.292 0.766 0 40 CCAB CN(CC1(C)COC1)C(=O)C[C@H]1SC2=NCCN2C1=O 19655594 GDDQTKFUVHNTRB-SECBINFHSA-N 297.380 0.185 0 40 CCAB COc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1 4504430 WIGLNYDLIXQMCD-NSHDSACASA-N 283.349 0.954 0 40 CCAB CC(=O)N(C[C@@H](O)CNC(=N)N)c1ccc(C)cc1C 5538463 WHRPNMDNHCDPRH-LBPRGKRZSA-N 278.356 0.500 0 40 CCAB Cc1nc(C)c(CC(=O)NCc2nccn2C)c(O)n1 19579153 ZTOOCQPMSLQZBP-UHFFFAOYSA-N 275.312 0.391 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1c1ccnc2nccn12 205685962 NEDDLBFBXNJMNY-SNVBAGLBSA-N 266.326 0.826 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2ncc(Cl)cn2)CCO1 1889068100 NFGMOIUCZCJXRH-JTQLQIEISA-N 282.731 0.614 0 40 CCAB COc1ccccc1NC(=O)Cn1ccc(=O)[nH]c1=O 12992017 FKORFZMNCDVLFY-UHFFFAOYSA-N 275.264 0.184 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)c3ccccn3)C[C@@H]21 2037984728 LNPYHQXWXKMEEE-AAEUAGOBSA-N 289.335 0.401 0 40 CCAB O=C(NC1CCC1)[C@H]1C[C@]12CCN(C(=O)C1CC(O)C1)C2 1565543359 BFGGCDHLOYLQMO-PZPVNDQUSA-N 292.379 0.665 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)C3(F)CC3)CC[C@H]21 1565546710 DLIHGZHXOADHJF-MNOVXSKESA-N 256.321 0.810 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(C(=O)C2(F)CC2)C[C@H]2OCC[C@H]21 1565549226 OJUHVLXCLYMTDW-QJPTWQEYSA-N 296.342 0.631 0 40 CCAB COc1ccc(C2=NO[C@H]3[C@@H]4CO[C@H](O4)C(=O)[C@H]23)cc1 100221359 LEMKRLXDXXQHNC-TXFQPVFDSA-N 275.260 0.739 0 40 CCAB CCOC(=O)CNC(=O)c1ccc(O[C@H]2CCOC2)nc1 225707487 NHBUSENHRAROEU-NSHDSACASA-N 294.307 0.542 0 40 CCAB O=C(NCCN1CCN(C(=O)C2CC2)CC1)C1CC1 20160266 NGMIOZHIVKEQJW-UHFFFAOYSA-N 265.357 0.067 0 40 CCAB NC(=O)c1cc(NC(=O)NCc2cc[nH]n2)ccc1F 40540322 GZIZAOFQUGFPNL-UHFFFAOYSA-N 277.259 0.969 0 40 CCAB COCCNS(=O)(=O)c1cc(N)ccc1OC 20557957 GAQYQXCUMZXSTJ-UHFFFAOYSA-N 260.315 0.202 0 40 CCAB in-vitro Cn1nnnc1SCCn1c(=O)oc2ccccc21 32777023 QHBMQZNYWNIQOH-UHFFFAOYSA-N 277.309 0.910 0 40 CCAB Cn1nnnc1SCC(=O)NC(=O)Cc1ccccc1 2628083 XNASKBNJYCPFKW-UHFFFAOYSA-N 291.336 0.188 0 40 CCAB Cc1cnn(C[C@H](C)NCc2nnnn2C2CC2)c1 69528885 CPXPCMGYWOVPBW-JTQLQIEISA-N 261.333 0.691 0 40 CCAB O=S(=O)(C[C@@H]1CCOC1)N1CCC[C@H]1Cn1ccnc1 76050118 IRSMCIFKUXICDF-OLZOCXBDSA-N 299.396 0.714 0 40 CCAB CCN(CC)C(=O)CS(=O)(=O)c1ccc(N)cc1 1726555 BEWRHOKRAMXWOH-UHFFFAOYSA-N 270.354 0.911 0 40 CCAB c1cnnc(NC[C@@H]2CN(C[C@@H]3CCOC3)CCO2)c1 78893471 JUJWGPRFHCYFFI-QWHCGFSZSA-N 278.356 0.626 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C[C@]23C=C[C@H]1O3 3882410 ZIXZUJGRFYPACJ-ZRDGONRFSA-N 279.292 0.032 0 40 CCAB COC(=O)/C(NC(C)=O)=C(\C)I 8700469 KRFJBCWWXKPQGL-XQRVVYSFSA-N 283.065 0.962 0 40 CCAB CN(C)C(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1 24002673 SKZQGRGDXVGTHS-LLVKDONJSA-N 275.308 0.606 0 40 CCAB C[C@@H](c1cccs1)N(C)C(=O)C[C@H]1NC(=O)NC1=O 42816672 LEDBLJVRISLUGD-JGVFFNPUSA-N 281.337 0.866 0 40 CCAB O[C@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1O 22584133 ZVJVIJLBSOROFT-SYQHCUMBSA-N 256.390 0.773 0 40 CCAB COc1ncccc1C(=O)N1CCN(c2cnccn2)CC1 25344382 NVZZLMPFZMQUTA-UHFFFAOYSA-N 299.334 0.843 0 40 CCAB O=C(c1ccc(Cl)o1)N1CCN(CCO)CC1 35186837 FRTONDPSFVNVLC-UHFFFAOYSA-N 258.705 0.683 0 40 CCAB CCNC(=O)N1CCN(c2nc(C)cc(C)n2)CC1 1741493 QTLWNDWXPVVPTN-UHFFFAOYSA-N 263.345 0.945 0 40 CCAB O=C(CN1C(=O)c2ccccc2C1=O)NCC(F)(F)F 3301791 QKXGNBMCLUCJQS-UHFFFAOYSA-N 286.209 0.961 0 40 CCAB CCn1c(C)nnc1S[C@H](C)C(=O)NC(N)=O 58304898 ORHVTLTYDMQQSD-RXMQYKEDSA-N 257.319 0.282 0 40 CCAB Cc1ccc(CC(=O)N2CCN(CCC(N)=O)CC2)cc1 58419953 FTQIVNHCTYMMBX-UHFFFAOYSA-N 289.379 0.557 0 40 CCAB COCCNC(=O)Cn1nc(C)c2ccccc2c1=O 2370436 ABUUHQGPJQAGGY-UHFFFAOYSA-N 275.308 0.468 0 40 CCAB CN(CC(N)=O)S(=O)(=O)C1=Cc2ccccc2CC1 45744645 MYJBBLXOYAKSFN-UHFFFAOYSA-N 280.349 0.721 0 40 CCAB C[C@@H](NC(N)=O)C(=O)NCc1cnn(-c2ccccc2)c1 11562341 ZRQLUWMAUQZLPZ-SNVBAGLBSA-N 287.323 0.545 0 40 CCAB COC(=O)CS(=O)(=O)Cn1cc(Cl)cn1 2538916 BQPLMDGQKMEDQU-UHFFFAOYSA-N 252.679 0.082 0 40 CCAB CNC(=O)CN1CCN(c2cc(C)nc(C(C)C)n2)CC1 29631928 STMVREUAAZBNIH-UHFFFAOYSA-N 291.399 0.776 0 40 CCAB Cc1ccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)c(C)c1 12815031 BBSCNEWWHRPSSG-LBPRGKRZSA-N 292.335 0.937 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(C(=O)Cn2cccn2)CC1 69950761 XSQYLVPVZKBJAC-ZDUSSCGKSA-N 294.399 0.434 0 40 CCAB CC(C)OCC(=O)NCCCN(C(C)C)S(C)(=O)=O 63691241 XPTOASGFBXFSLS-UHFFFAOYSA-N 294.417 0.588 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccn1 13569143 AKKPVOAUKBIRIH-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB Cc1ccc(C(=O)NCCNS(C)(=O)=O)cc1 4264581 HRXQBFUKNZTAOH-UHFFFAOYSA-N 256.327 0.274 0 40 CCAB Cn1c(O)c(C(=O)NCCCO)c(=O)c2ccccc21 6211761 UPAXWSUZJMEPHC-UHFFFAOYSA-N 276.292 0.356 0 40 CCAB O=C(Nc1nnn[nH]1)c1ccc(Br)o1 5649660 WQTQJHRZBSNOJI-UHFFFAOYSA-N 258.035 0.808 0 40 CCAB O=C(Nc1ccc(F)cn1)N[C@@H]1CCc2ncnn2C1 97104137 SHDJBWRZLXRJCO-SECBINFHSA-N 276.275 0.949 0 40 CCAB Cn1nccc1/C=C/C(=O)N[C@@H]1CC[C@H](C(=O)O)C1 97059406 XLPWWPFJZBIZLP-OCIBVNFRSA-N 263.297 0.803 0 40 CCAB CSC[C@@H]1CCN(CCCN2C(=O)CNC2=O)C1 72292494 DXRYHBWSMHAFGW-SNVBAGLBSA-N 271.386 0.613 0 40 CCAB C[C@H]1CN(CCCO)CCN1Cc1nccn1C 72267412 NASPXJICANGURO-LBPRGKRZSA-N 252.362 0.309 0 40 CCAB C[C@@H](N)[C@@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 95970948 ICSCEQMZWCIYFO-MFKMUULPSA-N 266.316 0.943 0 40 CCAB C[C@H]1CN(C(=O)NCc2nnc3n2CCC3)C[C@H](C)O1 89930269 HKFIATKXEKRIBA-UWVGGRQHSA-N 279.344 0.543 0 40 CCAB CO[C@H]1CN(c2cc(C)nc3ncnn23)Cc2ccnn2C1 306141215 VONPTMBXKCTRNA-LBPRGKRZSA-N 299.338 0.664 0 40 CCAB Cc1noc(CN2CCN(C(=O)c3ccco3)CC2)n1 39551256 CIQXSOKGZYLFAN-UHFFFAOYSA-N 276.296 0.929 0 40 CCAB Nc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 217413216 PHFHCZHBULNOSV-NXEZZACHSA-N 283.378 0.129 0 40 CCAB Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C(=O)C2 216207890 RUNPOBQSIRWWAJ-NSHDSACASA-N 260.293 0.973 0 40 CCAB COC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@H](O)C1 78217506 DGGYHHOCKGUOEI-UFBFGSQYSA-N 259.302 0.968 0 40 CCAB Cc1cccc(C(=O)NCCN2C(=O)[C@H](C)NC2=S)c1 48642657 SVJKUXFLIJODAC-JTQLQIEISA-N 291.376 0.830 0 40 CCAB CCCC(=O)N1CCN(c2cc(N(C)C)cnn2)CC1 224306868 DGAHJCYNMDJQKE-UHFFFAOYSA-N 277.372 0.991 0 40 CCAB C[C@@]1(C(=O)N2CCCCC2)CC(c2cnc(N)nc2)=NO1 226083314 IEWMPWGIZMMLOH-AWEZNQCLSA-N 289.339 0.954 0 40 CCAB COC(=O)C[C@@H]1NCCN(Cc2ccccc2)C1=O 40448977 QJBKZTCGIAFDAK-LBPRGKRZSA-N 262.309 0.550 0 40 CCAB COCC[C@H]1COCCN1C[C@@H]1CCCS(=O)(=O)C1 329575165 AZTQDTWGIIOEOC-STQMWFEESA-N 291.413 0.549 0 40 CCAB COc1nc(C)c(NC(=O)COc2ncccn2)c(C)n1 224339517 UACBICOPCIKJDC-UHFFFAOYSA-N 289.295 0.910 0 40 CCAB COC(=O)CN1CCN(C(=O)[C@@H]2C[C@H]2C2CC2)CC1 195571286 LCHIHRYHFOFIRT-NWDGAFQWSA-N 266.341 0.350 0 40 CCAB C[C@@H](CO)NS(=O)(=O)N1CCC(C(C)(C)C)CC1 92013282 WPEPYMQZXRDCTO-JTQLQIEISA-N 278.418 0.960 0 40 CCAB COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccoc2)O1 96055572 CLZJAUPALMUJGX-MCIONIFRSA-N 294.351 0.774 0 40 CCAB O=S1(=O)C[C@@H]2N[C@H](C(Cl)(Cl)Cl)O[C@H]2C1 256028103 TWKZIEQBCVJTGH-YUPRTTJUSA-N 280.560 0.468 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](CN)[C@H]1c1ccc2c(c1)OCO2 252516723 WBZVGYFMHCTZCN-GGZOMVNGSA-N 269.322 0.501 0 40 CCAB Cc1c[nH]c([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1 257299110 ROTSFTYUJRQDGB-SNVBAGLBSA-N 295.368 0.977 0 40 CCAB COc1nc(OC)nc(N2CC[C@H](c3n[nH]cc3C)C2)n1 257321405 WBNFPDMLNGWKJS-VIFPVBQESA-N 290.327 0.914 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)C2(N)CCCC2)n1 257274846 NMWMLVRXPIFADM-LLVKDONJSA-N 278.356 0.890 0 40 CCAB COc1ccc(F)cc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 257232755 GMGMXNJITAPWPT-CQSZACIVSA-N 296.298 0.551 0 40 CCAB CC1(NC(=O)c2ccc(-n3cccn3)nc2)COC1 257317236 VIXMGDZIAZVBDW-UHFFFAOYSA-N 258.281 0.786 0 40 CCAB COCCN1CC[C@@H](NC(=O)NCc2ccoc2)C1 265501191 DBLRXDMOCLLYND-GFCCVEGCSA-N 267.329 0.800 0 40 CCAB Cc1cc(N(C)C2CN(c3ccc4nncn4n3)C2)ncn1 585592257 ARTDGUXLCZGZFD-UHFFFAOYSA-N 296.338 0.548 0 40 CCAB COc1ncnc2c1CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 585110494 LPFQECKNXMMJAD-PJXYFTJBSA-N 289.335 0.305 0 40 CCAB CCN(CC)C[C@@H]1CN(C(=O)COC)Cc2ccnn21 585095468 YTUDVYLJBVHCRT-CYBMUJFWSA-N 280.372 0.755 0 40 CCAB O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(F)cc1F 585283550 BQSHXXPAAQQZTF-HFKOZYHYSA-N 287.262 0.063 0 40 CCAB CN(C)CCN1CCCN(C)CCN(C)CCCNCC1 68605117 YSGPUYDOSJXGDC-UHFFFAOYSA-N 299.507 0.097 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)CCc2ccncc2)CC1 57574381 WTCZLAOSJWYLFK-CYBMUJFWSA-N 277.368 0.539 0 40 CCAB C[C@@H]1CN(C)CCN1Cc1nnnn1-c1ccccc1 89939328 KGUIVPCSHUVXJB-GFCCVEGCSA-N 272.356 0.798 0 40 CCAB OC[C@@]1(Cc2ccc(F)cc2)CN(C2COC2)CCO1 1615153404 DXANTNICMGOWOK-OAHLLOKOSA-N 281.327 0.830 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CN(c3nccs3)C[C@@H]2C1 1888860450 HSVYIEKJLCCLAM-DTORHVGOSA-N 273.383 0.471 0 40 CCAB O=C(O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccccc1 1617735 ZVZRSYRJNCFXSL-SECBINFHSA-N 269.278 0.451 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1cccc(F)c1 5184129 XSMCREYDUUZVLH-UHFFFAOYSA-N 267.304 0.832 0 40 CCAB O=C(C[C@@H]1NCCNC1=O)OCCOc1ccccc1 35679629 UPCDESJZONPELN-LBPRGKRZSA-N 278.308 0.087 0 40 CCAB in-vitro Cc1cc(N2CC[C@](F)(C(N)=O)C2)n2nc(C)cc2n1 1888842658 LEJAECWLHWNLCG-CYBMUJFWSA-N 277.303 0.750 0 40 CCAB O=C1CCc2cc(OCC(=O)N3CCOCC3)ccc2N1 29323570 KLQUAIPDEJVPEG-UHFFFAOYSA-N 290.319 0.809 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(C)CC1 22585606 DDVDLAKETSUXRT-OLZOCXBDSA-N 253.390 0.929 0 40 CCAB C[C@H](O)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O 2060997776 WJGCSFKIWCRAPI-XVKPBYJWSA-N 255.245 0.318 0 40 CCAB O=c1c(-n2cncn2)nccn1-c1cccc(F)c1 2087022427 HBJQGZBLTZARQO-UHFFFAOYSA-N 257.228 0.952 0 40 CCAB O=C(Cn1cnc(C2CC2)cc1=O)NCC(F)(F)F 1364303692 CFMZAWYWKFJXGR-UHFFFAOYSA-N 275.230 0.799 0 40 CCAB Cn1cccc1C(=O)N[C@H]1CCc2onc(CO)c2C1 2055729761 HOEBZFLYQBZPSK-VIFPVBQESA-N 275.308 0.793 0 40 CCAB O=S(=O)(c1ccc(OC(F)F)cc1)N1CCNCC1 19872710 BIMGUNKVFZLGMY-UHFFFAOYSA-N 292.307 0.882 0 40 CCAB NC(=O)c1ccc(NC(=O)[C@@H]2CSCCC(=O)N2)cc1 75171230 DFDGTFNFGRQEDV-JTQLQIEISA-N 293.348 0.346 0 40 CCAB CN1N=C(C(=O)Nc2nnc3ccccn23)CCC1=O 30692113 KKXCXBSFCRYUBH-UHFFFAOYSA-N 272.268 0.276 0 40 CCAB O=C(C1CC1)N1CCN(Cc2nnnn2C2CC2)CC1 40493992 ZARZRJKQRLGVKX-UHFFFAOYSA-N 276.344 0.062 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)o1 40512006 JFLDRVZEGSCHDX-UHFFFAOYSA-N 272.326 0.814 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1[C@@H]2CCCC[C@@H]12 101401294 ALOWQRYHNLEOME-OPRDCNLKSA-N 257.355 0.726 0 40 CCAB O=C(NCCCN1CCc2ccccc21)[C@@H]1C[C@H](O)CN1 40831578 TXUUXWQWFCKEME-KBPBESRZSA-N 289.379 0.278 0 40 CCAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)NC1CC1 574519 LMHCRANESQGFLX-UHFFFAOYSA-N 296.392 0.769 0 40 CCAB O=C(Cc1c[nH]c2ccccc12)NCCN1C(=O)CCC1=O 78703359 ONMULXSAEVJPJZ-UHFFFAOYSA-N 299.330 0.976 0 40 CCAB O[C@H]([C@@H](O)n1nnc2ccccc21)n1nnc2ccccc21 3172705 RIJLAJHVQMRHMN-ZIAGYGMSSA-N 296.290 0.858 0 40 CCAB O=C(Nc1c[nH]ccc1=O)c1ccnc(-n2cncn2)c1 53808991 JJRLZTXLXSJOAO-UHFFFAOYSA-N 282.263 0.603 0 40 CCAB COC(=O)[C@H](c1ccccc1Cl)N1CCNC(=O)C1 22910730 PGXSYCPMGPBJOW-LBPRGKRZSA-N 282.727 0.986 0 40 CCAB CC[C@@H](C)N(CCn1nc2ccccn2c1=O)CC(=O)O 37599232 OQZQVQHURYJZSG-LLVKDONJSA-N 292.339 0.681 0 40 CCAB O=C1CCCc2c1cnc1nc(N3CCOCC3)nn21 1389310 MTFDLWMIFCZGOW-UHFFFAOYSA-N 273.296 0.480 0 40 CCAB O[C@@H](COCc1cccs1)CN1CCOCC1 25357987 PIZUGWKFLHENED-LLVKDONJSA-N 257.355 0.958 0 40 CCAB COCCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1 57775989 OOBBJQDWFLZWGQ-QMMMGPOBSA-N 269.267 0.569 0 40 CCAB CCCS(=O)(=O)N[C@H](CCSC)C(=O)O 21955643 WXNLMVLBOGRCAR-SSDOTTSWSA-N 255.361 0.522 0 40 CCAB CC(=O)NCCNC(=O)C[C@@H](NC(C)=O)c1cccs1 27671980 FGWSAVWQQGNHQL-LLVKDONJSA-N 297.380 0.568 0 40 CCAB CN1CCC(N(C)S(=O)(=O)c2ccc(N)cc2)CC1 3394827 CRAQXCBPWLBWPY-UHFFFAOYSA-N 283.397 0.984 0 40 CCAB CCc1noc([C@H](C)N2CCN(CC(=O)N(C)C)CC2)n1 58300099 NQKCOVAUDUMZAM-NSHDSACASA-N 295.387 0.399 0 40 CCAB Cc1cc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)no1 28223374 ZSCNHCKUQSUXIS-SECBINFHSA-N 287.341 0.593 0 40 CCAB Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2 29388921 XKAYAFBLGLCWSY-SECBINFHSA-N 259.265 0.030 0 40 CCAB O=C(NCc1nc[nH]n1)c1ccc(-n2ccnc2)nc1 37920704 ZKXNVIKDKRDSMH-UHFFFAOYSA-N 269.268 0.315 0 40 CCAB O=C(NCc1ccc2c(c1)OCO2)c1ccc[n+]([O-])c1 14140267 HAPJWNUGEXGMQC-UHFFFAOYSA-N 272.260 0.979 0 40 CCAB CCn1cc(C(=O)NCCO)c(=O)c2ccccc21 22234355 XUODZZWAGBNZRD-UHFFFAOYSA-N 260.293 0.744 0 40 CCAB O=C(CO)N1CCC[C@@H](S(=O)(=O)Nc2ccccc2)C1 96005211 SWKXYRHIXFLLCR-GFCCVEGCSA-N 298.364 0.412 0 40 CCAB Cn1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)n1 7067547 WHLJCIWFHRGWID-UHFFFAOYSA-N 284.275 0.655 0 40 CCAB O=C(CCN1C(=O)c2ccccc2C1=O)NC1CC1 9364049 NLFAKBXBJXURKI-UHFFFAOYSA-N 258.277 0.951 0 40 CCAB O=C1NCCCC[C@@H]1Sc1nnnn1C1CCOCC1 69323722 GNJNHHAFLGIGPC-JTQLQIEISA-N 297.384 0.785 0 40 CCAB Cc1ccnc2nc(C(=O)NS(=O)(=O)CC(C)C)nn12 69568878 JWXSIYPSFUMFPS-UHFFFAOYSA-N 297.340 0.148 0 40 CCAB COC[C@@H](O)CNC(=O)[C@@H](C)N1CCCCCC1 95429395 WYTTVYNOQWFXJX-NEPJUHHUSA-N 258.362 0.374 0 40 CCAB CNC(=O)c1cccc(NC(=O)NCC(C)(C)C(N)=O)n1 89761776 GWHQDJRDXWVFFG-UHFFFAOYSA-N 293.327 0.074 0 40 CCAB CC(=O)NCc1ccc(C(=O)N2CCN(C)C[C@@H]2C)o1 89938596 NGPBMGVZQUGRRP-JTQLQIEISA-N 279.340 0.692 0 40 CCAB CCNC(=O)NCCn1nc(-c2cccs2)n(C)c1=O 36708534 MYFIGHSOXIURGD-UHFFFAOYSA-N 295.368 0.629 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)CCCn1cncn1)C2 72279431 LWMFNPVTCWKHKQ-GFCCVEGCSA-N 288.355 0.694 0 40 CCAB COc1ccc(CN2C(=O)CO[C@H]3CN(C)C[C@H]32)cc1 72321553 LSBNYRLQDWYELB-KGLIPLIRSA-N 276.336 0.737 0 40 CCAB biogenic,in-vitro Cc1cc(C)n(-c2cc(N3CCNCC3)ncn2)n1 217505544 RMLNZYKROUXZCT-UHFFFAOYSA-N 258.329 0.689 0 40 CCAB CN(C)c1cccc(C[C@H]2COCCN(CC(=O)O)C2)n1 72388157 YJLMDWGUWFEWML-GFCCVEGCSA-N 293.367 0.723 0 40 CCAB CC(=O)N1CCC(N2CCC[C@@H](C(=O)O)C2)CC1 228910697 HXHCASQIWDNDKA-LLVKDONJSA-N 254.330 0.794 0 40 CCAB Cc1cc(CN(C)c2ncnc3c2cnn3CCO)no1 97200214 PMBBKDNMBZXGQD-UHFFFAOYSA-N 288.311 0.751 0 40 CCAB Cc1cnc(C(=O)N2CC[C@@]3(C[C@@H]3C(=O)N(C)C)C2)cn1 96075896 FBCUMNPNXGOIRQ-IAQYHMDHSA-N 288.351 0.725 0 40 CCAB CC(C)N1C(=O)[C@@H](NC(=O)C(N)=O)c2ccccc21 96834544 BDAUVEVCZYJRMV-JTQLQIEISA-N 261.281 0.084 0 40 CCAB O=C(COc1ccccc1)N1CCC[C@H](c2nnn[nH]2)C1 95168845 XCWIDKFHHBUNQV-NSHDSACASA-N 287.323 0.985 0 40 CCAB Cc1cc(C(=O)NCCC(=O)Nc2cc(C)on2)n(C)n1 96192456 DHRHRUGCDLXWDR-UHFFFAOYSA-N 291.311 0.784 0 40 CCAB O=C(CCCc1nnc2ccccn12)Nc1nc[nH]n1 96118358 UJTDHSISSLZERZ-UHFFFAOYSA-N 271.284 0.809 0 40 CCAB CCc1nccn1CCC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257236150 HAZMXXMGOKGTNI-WFASDCNBSA-N 293.367 0.588 0 40 CCAB Cn1cccc1C(=O)N1CC[C@](O)(CN2CCCC2)C1 257283745 OZSKXFPNCIFFFC-HNNXBMFYSA-N 277.368 0.698 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(Cc2cnccn2)CCO1 257327016 WZNIQNDBELCPPH-ZDUSSCGKSA-N 264.329 0.156 0 40 CCAB Cc1cc2nc([C@@H]3CCCCN3CC(N)=O)cc(O)n2n1 257252421 JUSRTYYHXXMSJM-NSHDSACASA-N 289.339 0.756 0 40 CCAB CC(=O)N1CCOC[C@](O)(COc2cccc(C)c2)C1 585269126 KILJZRHQYBRLPR-HNNXBMFYSA-N 279.336 0.984 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@H]32)O1 19045039 JWWCLCNPTZHVLF-SVSWQMSJSA-N 260.286 0.375 0 40 CCAB in-vitro CC[C@H](NC[C@H](O)COc1ccccc1)C(=O)O 5467605 QATZNIIBFLMNFE-JQWIXIFHSA-N 253.298 0.879 0 40 CCAB O=C1CCCN1CCCNc1ncnc2[nH]ncc12 12809976 KSFWJWHXCJBDPY-UHFFFAOYSA-N 260.301 0.777 0 40 CCAB Cc1noc(C)c1CCC(=O)N1CC(n2ccnn2)C1 225692463 JBGFRLZUXPQBKX-UHFFFAOYSA-N 275.312 0.899 0 40 CCAB Cn1nc2c(c1CN1C[C@H]3C(=O)NC(=O)[C@@H]3C1)CCCC2 1888834119 OULNHODOTJSPPZ-GHMZBOCLSA-N 288.351 0.003 0 40 CCAB Cn1cc(C(=O)OCC(=O)NCc2cccs2)cn1 25118624 AQRVMTSHAYUOHM-UHFFFAOYSA-N 279.321 0.955 0 40 CCAB CN(C)C(=O)[C@@]1(F)CCN(c2ncncc2F)C1 1775995539 GXCUHDIXTSSCOG-LLVKDONJSA-N 256.256 0.622 0 40 CCAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(C(N)=O)C1)C(=O)O 37448667 BERLZWDEYZLFET-AEJSXWLSSA-N 285.344 0.393 0 40 CCAB OCCN1CCN(c2cc(C(F)(F)F)ncn2)CC1 697530857 HHLIQKSVPQFCNQ-UHFFFAOYSA-N 276.262 0.610 0 40 CCAB CC(=O)Cn1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O 9789659 LLRGVGKUGVBSDN-UHFFFAOYSA-N 290.279 0.147 0 40 CCAB O=C(N[C@@H]1CCCN(CCC2OCCO2)C1)C1CC1 2086868948 HCGXOJPJBKVTBM-GFCCVEGCSA-N 268.357 0.740 0 40 CCAB CCCC(=O)NCC(=O)Nc1cnc(-n2cccn2)nc1 207976945 DVTUGLCXMMVTCB-UHFFFAOYSA-N 288.311 0.517 0 40 CCAB Cc1ccnc(N2CC(Cn3ncccc3=O)C2)n1 585601321 AQVRAJSTAHCDMA-UHFFFAOYSA-N 257.297 0.478 0 40 CCAB Cc1nn(C)c(C)c1NC(=O)C(=O)NCc1cccnc1 40267771 UQDFLZKDBXUFGQ-UHFFFAOYSA-N 287.323 0.687 0 40 CCAB CCNC(=O)CN1CCN(C(=O)C2CCCC2)CC1 40497032 GVSFCXMWEWDLRY-UHFFFAOYSA-N 267.373 0.457 0 40 CCAB CCc1nnsc1C(=O)NCC(C)(C)N1CCOCC1 40473385 MNOSFQPOQUICHG-UHFFFAOYSA-N 298.412 0.941 0 40 CCAB CCNC(=O)CNC(=O)c1cc(C(C)C)nn1CC 32816297 ZLBCQTJJTGTZRL-UHFFFAOYSA-N 266.345 0.892 0 40 CCAB Cc1c(Cl)c(C(=O)Nc2cnn(C)c2C(N)=O)nn1C 2778643 KPZWODCBQVGWJQ-UHFFFAOYSA-N 296.718 0.467 0 40 CCAB C[C@@H]1CCCCN1Cn1cnc2c1c(=O)n(C)c(=O)n2C 531911 YLQFFWXTQNFLAA-SNVBAGLBSA-N 291.355 0.266 0 40 CCAB O=C(NCc1ccco1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 4179706 ZUDXEKSVPTUSMF-YTWAJWBKSA-N 265.265 0.774 0 40 CCAB CCOC(=O)CN1C(=O)C(=O)c2cc(F)ccc21 6206135 LYBSHDBOUUKLLY-UHFFFAOYSA-N 251.213 0.918 0 40 CCAB CCOCCCNC(=O)C(=O)NCc1ccccn1 6630732 WXUVPYAVCSWBBN-UHFFFAOYSA-N 265.313 0.241 0 40 CCAB O=C(O)CC[C@@H](NC(=O)c1ccccc1F)C(=O)O 37387999 YRVUXYINQRKVCK-SECBINFHSA-N 269.228 0.874 0 40 CCAB CS(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1 23143009 GTPZARSPURTPQY-UHFFFAOYSA-N 266.282 0.461 0 40 CCAB NS(=O)(=O)c1ccc(CCNCc2ncc[nH]2)cc1 42477505 VIHAMDUIEHFAMC-UHFFFAOYSA-N 280.353 0.389 0 40 CCAB CCc1nnc(NC(=O)N[C@@H]2CCN(C)C2=O)s1 23311765 YSRZXEMFIKSWOI-ZCFIWIBFSA-N 269.330 0.453 0 40 CCAB CCOc1ccc(CCC(=O)NC2=NCC(=O)N2)cc1 55316734 RREWHPFXRSCSFX-UHFFFAOYSA-N 275.308 0.620 0 40 CCAB O=C1OCC[C@@H]1N1CCCC[C@@H]1Cn1cncn1 106869014 KXYLUQWUDOSGHZ-MNOVXSKESA-N 250.302 0.448 0 40 CCAB CC[C@H]1CN(Cc2nccn2C)CCN1C[C@H](C)O 106929213 KROZNHSGVHKGSN-STQMWFEESA-N 266.389 0.697 0 40 CCAB COc1ccc(CC(=O)NCCOCCO)cc1 48150532 ONOCCEXWEHQTTA-UHFFFAOYSA-N 253.298 0.363 0 40 CCAB CCN1C[C@H](C(=O)Nc2cccnc2OC)CC1=O 44954540 KOMZIQUZPHYLEF-SECBINFHSA-N 263.297 0.897 0 40 CCAB COC[C@H](C)NS(=O)(=O)c1ncn(C)c1Cl 27939779 VNZLBPVFBMJUMD-LURJTMIESA-N 267.738 0.387 0 40 CCAB CCCn1nc(C(=O)N2C[C@@H](C)OC[C@H]2C)ccc1=O 45445449 UQAFJXMNGVLOOY-GHMZBOCLSA-N 279.340 0.903 0 40 CCAB Cn1cc(C(=O)Nc2ccc(OCC(N)=O)cc2)cn1 29298337 RFYQSGKRCCYDJC-UHFFFAOYSA-N 274.280 0.537 0 40 CCAB O=C(NCCc1ccc(O)cc1)c1cccc[n+]1[O-] 48919029 SRIQHKAXGCAMAL-UHFFFAOYSA-N 258.277 0.998 0 40 CCAB CCOC(=O)[C@@]1(CC)C[C@H](CSC(=N)N)OC1=O 4117702 PCNYWKNVPTYZLX-RDDDGLTNSA-N 274.342 0.888 0 40 CCAB O=C1CN(Cc2nc(-c3ccc(F)cc3)no2)CCN1 14111919 LLWDJFQEWKYEHY-UHFFFAOYSA-N 276.271 0.808 0 40 CCAB CC(C)(C)c1c(C(=O)O)nnn1-c1nonc1N 6882832 HLBCHSFTPOTSLF-UHFFFAOYSA-N 252.234 0.228 0 40 CCAB C[C@@]1(c2ccccc2)CC(=O)N(C[C@@H](O)CO)C1=O 90281757 FNPAJTRANJRJFW-RISCZKNCSA-N 263.293 0.056 0 40 CCAB CS(=O)(=O)N1CCN(C[C@@H](O)c2cccs2)CC1 28913826 OESNJQRXMTWFML-SNVBAGLBSA-N 290.410 0.359 0 40 CCAB Cc1cc(C)n(C[C@H]2CN(CCn3cncn3)CCO2)n1 69349740 LMTINXGEFRSTLM-CQSZACIVSA-N 290.371 0.492 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)c2cccc3c2OCCO3)C1 69533055 DHQKLHMENSIXLG-SNVBAGLBSA-N 290.319 0.795 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2cc(C)no2)CC1 69816065 GRIAFJQCBALUAV-LBPRGKRZSA-N 297.355 0.138 0 40 CCAB C[C@@H](C(=O)N1CCC[C@@H]1Cn1cccn1)S(C)(=O)=O 71866533 SKOQLXFACVFFIR-WDEREUQCSA-N 285.369 0.307 0 40 CCAB CNC(=O)CCN(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C 71847544 UAGCQKSSUOBHHN-VIFPVBQESA-N 287.360 0.494 0 40 CCAB CCOCCN1CCN(CCn2cncn2)C[C@@H]1CC 71864827 VWIICYCITHGUAD-AWEZNQCLSA-N 281.404 0.711 0 40 CCAB Cc1cc(N(C)CC2CCN(C[C@@H](C)O)CC2)nc(N)n1 71859545 OJPYMZCAZXVXCB-GFCCVEGCSA-N 293.415 0.896 0 40 CCAB CN1CC[C@H](N2CCC(OCCN3CCCC3)CC2)C1=O 83877454 MSLPMJGBEZXIGK-HNNXBMFYSA-N 295.427 0.794 0 40 CCAB O=C1NC[C@@]2(CCCN(C(=O)c3n[nH]c4c3CCC4)C2)O1 72164091 VJAKOCSQHVYDFD-CQSZACIVSA-N 290.323 0.613 0 40 CCAB CC(C)(C)/C=C/C(=O)N1CCN2C(=O)NC[C@H]2C1 75106082 XLLQAVCBUIPSDB-YEZKRMTDSA-N 251.330 0.825 0 40 CCAB O=C1CN(C(=O)c2ccc(-c3ccccc3)[nH]c2=O)CCN1 75117785 FJHCRVDWUVQREL-UHFFFAOYSA-N 297.314 0.614 0 40 CCAB CCN(Cc1cccc2c1OCO2)C(=O)[C@H]1CNC(=O)N1 89969273 RSQXBZRUEJYNKN-SNVBAGLBSA-N 291.307 0.445 0 40 CCAB O=C(CN1C(=O)NC2(CCC2)C1=O)NCc1ccccc1 75581990 FVDXSZSPBSHTKU-UHFFFAOYSA-N 287.319 0.777 0 40 CCAB CCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1 20551872 JYLZZXQZCTWOGK-UHFFFAOYSA-N 259.283 0.779 0 40 CCAB CC(C)[C@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O 62717782 QPHZMTKSTMYPDZ-LBPRGKRZSA-N 294.355 0.512 0 40 CCAB CCOCCCNC(=O)C(=O)NCc1ccc(F)cc1 38717761 VQDLBSGKSHYTAB-UHFFFAOYSA-N 282.315 0.985 0 40 CCAB C[C@H]1CN(Cc2cc3n(n2)CCNC3)C[C@@H](C)O1 72150293 MBVSVYAIXMEMDY-PHIMTYICSA-N 250.346 0.596 0 40 CCAB CCS(=O)(=O)[C@@H]1C[C@]1(CN)NC(=O)OC(C)(C)C 217968704 OBVVBOSAPFSJAV-LDYMZIIASA-N 278.374 0.416 0 40 CCAB O=C(NCCN1CCOCC1)c1cc(Cl)ccn1 37301982 SUDRCFXNZASXTF-UHFFFAOYSA-N 269.732 0.797 0 40 CCAB COC[C@@](C)(O)CNC(=O)C(=O)Nc1ccccc1 70643950 HFPIXLVXTHBGLI-ZDUSSCGKSA-N 266.297 0.139 0 40 CCAB CC(C)(CN1CCOCC1)CN1CCO[C@@H](CCO)C1 32534826 MBIUTTSCOPWNAS-AWEZNQCLSA-N 286.416 0.428 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)CN)cc1 218581798 HBZQZJJTIIEXSH-HZSPNIEDSA-N 282.409 0.806 0 40 CCAB CNC(=O)c1cccc([C@@H]2CCCN2S(C)(=O)=O)n1 72379284 HMYRLVPHKPPTLG-NSHDSACASA-N 283.353 0.538 0 40 CCAB O=C1C(Cl)=C(Cl)C(=O)N1Nc1ncccn1 45007925 YLMTWVSEONSODE-UHFFFAOYSA-N 259.052 0.862 0 40 CCAB CS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(Cl)cc1 96521803 FQVKUWCAWJRTSC-ZJUUUORDSA-N 264.730 0.779 0 40 CCAB CC(C)(C)Cc1nn(CCO)c(N)c1S(C)(=O)=O 96527388 DGLVDCVPYFCMJQ-UHFFFAOYSA-N 275.374 0.450 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(C(=O)C[C@@H]2C=CCC2)C1 92770660 VWYYQFDCXZPZJQ-NEPJUHHUSA-N 286.397 0.883 0 40 CCAB COc1ccccc1S(=O)(=O)NCCn1nccn1 238865760 LSYUVYJQDFRPEF-UHFFFAOYSA-N 282.325 0.265 0 40 CCAB O=C1C[C@H]2[C@H](CCN2Cc2ccsc2)N1CCO 96245865 UYTOVBAKTMYHLU-RYUDHWBXSA-N 266.366 0.916 0 40 CCAB CN(C)C(=O)N1Cc2nc(C(=O)NC3CC3)oc2C1 96266062 KDLARROQOVGUIT-UHFFFAOYSA-N 264.285 0.564 0 40 CCAB O=S(=O)(C[C@@H](O)CO)[C@@H]1CCCc2ccccc21 96452960 OWUKTEPYWQFMSL-WCQYABFASA-N 270.350 0.832 0 40 CCAB O=C([C@@H]1CCOC1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96184848 SQSMXCXBAJTWOP-UPJWGTAASA-N 288.351 0.693 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CO)cc1 242688399 VPGRLJSUJARDSN-UTUOFQBUSA-N 255.339 0.195 0 40 CCAB CN1CCN(Cc2ccccn2)C[C@H](C(=O)N(C)C)C1 257255535 KHVXDOLFLVZYSA-CYBMUJFWSA-N 276.384 0.533 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CCc2ccco2)CCO1 43700785 FJKUYQJRYKLMAX-SNVBAGLBSA-N 253.254 0.524 0 40 CCAB Cc1nc(O)cc([C@@H]2CN(c3ncccn3)CCO2)n1 257311739 UKUMEWHZPIZWDH-NSHDSACASA-N 273.296 0.859 0 40 CCAB Cc1ccc(OC[C@@]2(O)CCN(CC(=O)N(C)C)C2)cc1 585269480 WBBQGSXWKNPANF-MRXNPFEDSA-N 292.379 0.899 0 40 CCAB NCCCNC(=O)NCc1cccc(C(=O)O)c1 51355393 KFJRIDBDGLDVMF-UHFFFAOYSA-N 251.286 0.533 0 40 CCAB CC(C)C[C@H](C)N(C)C(=O)c1cn(CC(=O)N(C)C)nn1 56974905 FUCZWZXRJCCBLZ-NSHDSACASA-N 295.387 0.873 0 40 CCAB CCN(C1CCN(c2ncccn2)CC1)S(C)(=O)=O 67448407 MLWFMVXYQSXSTA-UHFFFAOYSA-N 284.385 0.727 0 40 CCAB CN(C)CCCNC/C=C\CNCCCN(C)C 5086194 NEQJYEBFDDIUME-WAYWQWQTSA-N 256.438 0.625 0 40 CCAB CO[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(N)=O 1569985949 RTSZIRJWQMVWIM-KOLCDFICSA-N 266.297 0.802 0 40 CCAB CC(=O)OCC1(COC(C)=O)C(=O)C2CCN1CC2 28570831 ATYBZGWNUVDWSU-UHFFFAOYSA-N 269.297 0.146 0 40 CCAB CN(C)CCCNCCCCNCCCN(C)C 5103507 LKZCIFCSNWLWMY-UHFFFAOYSA-N 258.454 0.849 0 40 CCAB O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc(F)cc1 12020704 DAPNMLPWUNGMAL-SNVBAGLBSA-N 255.270 0.866 0 40 CCAB COC(=O)[C@H]1[C@@H]2C(=O)N(C3CCCC3)C[C@@]23C=C[C@H]1O3 169299283 XLKNNCVAHJBTJB-BLTAXRJOSA-N 277.320 0.884 0 40 CCAB CCOCC(=O)NCCn1ccc2ccn(CC)c2c1=O 575605938 IDTHODNKHKCQMY-UHFFFAOYSA-N 291.351 0.976 0 40 CCAB CS(=O)(=O)NCc1nnnn1-c1ccc(Cl)cc1 9571185 XLUXCLZIOHXABQ-UHFFFAOYSA-N 287.732 0.365 0 40 CCAB CC(C)(C)OC(=O)NCCN(CCCN)CCCN 38295152 JNWREYGNBOOQOZ-UHFFFAOYSA-N 274.409 0.511 0 40 CCAB O=C(NCC1(OCCO)CCCC1)C1CCOCC1 952964506 DGYLGJGCDCUKFA-UHFFFAOYSA-N 271.357 0.851 0 40 CCAB CCn1c(SCC(C)=O)nc2c1c(=O)[nH]c(=O)n2C 40447 OHIDKVLPLAFGPA-UHFFFAOYSA-N 282.325 0.124 0 40 CCAB O=C([C@H]1CCCN1C1CCOCC1)N1CCNCC1 40508175 JADKYEWIWINCLD-CYBMUJFWSA-N 267.373 0.062 0 40 CCAB CCCn1[nH]cc/c1=N\C(=O)CN(C)Cc1noc(C)n1 102018539 BRPJPMLJYRLWHU-FOWTUZBSSA-N 292.343 0.477 0 40 CCAB COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 490896 XXSHSQUHWOLXHX-NKSTYXRASA-N 293.319 0.120 0 40 CCAB biogenic C[C@@H]1C[C@@H]1C(=O)OCC(=O)NC(=O)NCc1ccco1 2640331 UDWDRPWFRONUER-SCZZXKLOSA-N 280.280 0.805 0 40 CCAB COCC[C@@H](NC(=O)CCc1c(C)nn(C)c1C)C(=O)O 52784923 CKDAYJYJFSYJCN-GFCCVEGCSA-N 297.355 0.575 0 40 CCAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(N)=O)C1=O 2630299 NMGAHWKQVWRJMR-AWEZNQCLSA-N 275.308 0.719 0 40 CCAB Cc1ncsc1C(=O)NC[C@H]1CCS(=O)(=O)C1 46575474 JGQOTKOAWMLHIR-MRVPVSSYSA-N 274.367 0.616 0 40 CCAB CCN1CCO[C@H](C(=O)N[C@@H]2CCN(CC3CC3)C2)C1 76092823 IWDZGRNFMZPJEF-KGLIPLIRSA-N 281.400 0.308 0 40 CCAB O=S(=O)(/C=C/c1ccccc1)NCCn1ncnn1 79108248 MYDXRVWKZCOSRV-RMKNXTFCSA-N 279.325 0.263 0 40 CCAB Cn1nnc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1 532674 CETBHWNGTBYRAQ-UHFFFAOYSA-N 296.743 0.990 0 40 CCAB COc1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cn1 7849157 XDAJAESTEPGGIW-QMMMGPOBSA-N 270.310 0.463 0 40 CCAB C[S@](=O)c1ccc(C(=O)N[C@H]2CCCCNC2=O)cc1 42480880 NRIGUOCAKZLZNC-FKIZINRSSA-N 294.376 0.823 0 40 CCAB O=C(NCCNC(=O)c1cccnc1)NCc1cccnc1 60905544 UWWOTBIXKYUFOR-UHFFFAOYSA-N 299.334 0.706 0 40 CCAB CC(C)C[C@H](CNc1ccc2nnnn2n1)N(C)C 23887609 XEBWHAPMZHYKAT-SNVBAGLBSA-N 263.349 0.908 0 40 CCAB Cc1cc(NC(=O)N[C@H](C)c2nncn2C)n(C)n1 46964100 GJRABGXAOWKCKS-MRVPVSSYSA-N 263.305 0.740 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 34868184 VDJNBWVZPQHBNV-AGIUHOORSA-N 280.368 0.740 0 40 CCAB O=C(CNC(=O)COc1ccccc1)NCc1cccnc1 12483082 PZVNEIAHJOPXDJ-UHFFFAOYSA-N 299.330 0.893 0 40 CCAB Cc1cc(C(=O)N2CCO[C@H](C(=O)O)C2)c(C)o1 43700446 DIMAZALIQAFSMD-JTQLQIEISA-N 253.254 0.822 0 40 CCAB C[C@H]1CN([C@@H](C)c2nc(N)nc(N(C)C)n2)CCO1 25837831 GHSRHQFLFNCMEQ-IUCAKERBSA-N 266.349 0.302 0 40 CCAB CCOc1ncccc1C(=O)O[C@H](C)C(=O)NC 26420358 PWEXUEXFQZFYQD-MRVPVSSYSA-N 252.270 0.772 0 40 CCAB O=C(O)C1=C[C@H](c2ccc(O)cc2)n2nnnc2N1 101675172 NOGAPSMMCAEBNK-SECBINFHSA-N 259.225 0.362 0 40 CCAB C[C@@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)cc1 27761746 BDLPLIAZFYYIJF-SNVBAGLBSA-N 292.339 0.519 0 40 CCAB O=C(NCc1ccco1)[C@@H]1CO[C@@H]2CCNC[C@@H]2C1 306140629 UZEJGRRKBFYBEK-GMXVVIOVSA-N 264.325 0.910 0 40 CCAB O=C(Cn1cnnn1)N[C@H]1CCCc2ccccc21 3431717 LTPOMNLBESAYBV-LBPRGKRZSA-N 257.297 0.867 0 40 CCAB COCC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1 48411546 LHWRXPSHCDMECW-UHFFFAOYSA-N 267.310 0.589 0 40 CCAB CN(C[C@H]1CN(Cc2ccon2)CCO1)c1cccnn1 83859323 BOAAFYHKMDAUEK-ZDUSSCGKSA-N 289.339 0.802 0 40 CCAB CN(C)S(=O)(=O)CC(=O)N1CCCc2ccccc21 96010307 AJZRDXXMZHTJEU-UHFFFAOYSA-N 282.365 0.857 0 40 CCAB Cc1noc(CCNC(=O)NCCc2ccccn2)n1 69486373 YBBFSUMUWQBPON-UHFFFAOYSA-N 275.312 0.857 0 40 CCAB Cc1nc(CN2CCC[C@H](NCc3cnn(C)c3)C2)no1 69444165 VOSMGWFTHPWBIO-ZDUSSCGKSA-N 290.371 0.866 0 40 CCAB CCOC(=O)[C@@]1(CC)C[C@@H](CSC(=N)N)OC1=O 8553001 PCNYWKNVPTYZLX-WRWORJQWSA-N 274.342 0.888 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1 69739057 GEBPIZWAINMNMI-UHFFFAOYSA-N 296.327 0.396 0 40 CCAB c1ncn(C[C@H]2CN(C[C@@H]3CCCCO3)CCO2)n1 69876308 BSLZZOFCKBFXRT-QWHCGFSZSA-N 266.345 0.548 0 40 CCAB Cn1cc(C2CCN(CC(=O)N3CCOCC3)CC2)cn1 97203080 MRQFBJPRKDNMMJ-UHFFFAOYSA-N 292.383 0.458 0 40 CCAB NC(=O)[C@H]1CN(C(=O)c2cc3c(s2)CCC3)CCO1 84338878 FQGVYOBWVQUOMV-SECBINFHSA-N 280.349 0.563 0 40 CCAB CC(=O)N1CC[C@H](Nc2cnn(C)c(=O)c2Cl)C1 95415088 JLHQGISHOMTYFE-QMMMGPOBSA-N 270.720 0.466 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(CNC(=O)[C@@H]2CO)C1 95829432 HCZBXZAICRTFQV-TVQRCGJNSA-N 270.329 0.352 0 40 CCAB in-vitro Cc1cc(C)c(CNC(=O)N2CC[C@@H](C(N)=O)C2)c(=O)[nH]1 75117921 CKBKUHNGBAAXDL-SNVBAGLBSA-N 292.339 0.009 0 40 CCAB COC(=O)c1cccc(S(=O)(=O)N2CC(OC)C2)c1 75103732 MNAMQVKHRWCKIP-UHFFFAOYSA-N 285.321 0.493 0 40 CCAB CNC(=O)[C@H]1Cc2cc(OC)c(OC)cc2CN1 36569308 QPICREIKPLHRKG-SNVBAGLBSA-N 250.298 0.464 0 40 CCAB COC[C@](C)(O)CNC(=O)NCc1ccccc1 69916305 YJPUNNRPEQGDNU-CYBMUJFWSA-N 252.314 0.883 0 40 CCAB NNc1ccncc1S(=O)(=O)N1CCCCC1 70588293 UAMCZXHIDOXRQY-UHFFFAOYSA-N 256.331 0.542 0 40 CCAB CC(=O)N(C(C)C)C1CCN(C(=O)[C@H](C)N)CC1 79417709 QNGMMRDYIVPUDM-JTQLQIEISA-N 255.362 0.582 0 40 CCAB CNC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 44949544 PVFWDSDVUJVDTO-UHFFFAOYSA-N 289.332 0.185 0 40 CCAB COC(=O)CN1CCN(C(=O)[C@H]2C[C@@H]2C2CC2)CC1 195571285 LCHIHRYHFOFIRT-NEPJUHHUSA-N 266.341 0.350 0 40 CCAB Nc1cc(S(=O)(=O)N2CC[C@@H](O)C2)ccc1Cl 42783827 CRSSAAGAHQMMCD-SSDOTTSWSA-N 276.745 0.678 0 40 CCAB C[C@@H]1CN(S(=O)(=O)NC[C@@H]2CCCO2)C[C@@H](C)O1 48411669 OFTYAZIEJZTKDK-MXWKQRLJSA-N 278.374 0.109 0 40 CCAB CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 96057805 MUCOPWDQXAGPEG-YNEHKIRRSA-N 277.324 0.885 0 40 CCAB CN(C)C(=O)CN1CCC2(C1)CN(c1ncc(F)cn1)C2 96202651 MNHPZOORPCODJT-UHFFFAOYSA-N 293.346 0.216 0 40 CCAB Cn1c(=O)n([C@@H]2CCCNC2)c(=O)c2ccccc21 96516032 FLLQVPLJJWNLJJ-SNVBAGLBSA-N 259.309 0.625 0 40 CCAB O=C(O)[C@@H]1CCN(c2nc3ccsc3c(=O)[nH]2)C1 96515920 FMZXLJBMDPDWHO-ZCFIWIBFSA-N 265.294 0.896 0 40 CCAB CN1C[C@H](C(=O)Nc2ccc3c(c2)COC3=O)CC1=O 95472882 IGXWNBKYRHAFTE-MRVPVSSYSA-N 274.276 0.774 0 40 CCAB O=C(CN1CCC(c2cnccn2)CC1)N1CCOCC1 257288835 PVXFRWODXSWNLW-UHFFFAOYSA-N 290.367 0.515 0 40 CCAB COCc1nnc(C2CCN([C@H]3COC[C@H]3O)CC2)o1 257313798 UUEIELZHDFPAID-WDEREUQCSA-N 283.328 0.155 0 40 CCAB O=C(c1cnccn1)N1CC[C@H](Oc2ncc(F)cn2)C1 390827890 LRKHUNCCQBVXJQ-JTQLQIEISA-N 289.270 0.699 0 40 CCAB O=S1(=O)CC[C@@H](CN[C@@H]2Nc3ccccc3NO2)C1 575422654 VTFOCNMTULGKSA-JOYOIKCWSA-N 283.353 0.764 0 40 CCAB CNC(=O)C[C@H]1CN(C(=O)CC2CC2)Cc2ccnn21 585095150 FWWTYKRAZAUNRW-LBPRGKRZSA-N 276.340 0.703 0 40 CCAB O=C(C[C@H]1CNCc2cccn2C1)N1CCOCC1 585099214 VRBITKFZIFFLCB-LBPRGKRZSA-N 263.341 0.456 0 40 CCAB CCOCC(=O)N1Cc2ccnn2CC[C@H]1CO 585098090 UAIGLRQWNVGAHE-NSHDSACASA-N 253.302 0.013 0 40 CCAB CC(C)N1C[C@]2(CCCN(CC(=O)N(C)C)C2)C1=O 585099706 YYSOYHLTVDJPJS-CQSZACIVSA-N 267.373 0.407 0 40 CCAB O=C(C1CSC1)N1C[C@H](O)CC2(CCOCC2)C1 899234229 GOEDPTIXNOWRSH-LLVKDONJSA-N 271.382 0.739 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@@H](CN)C2)cc1 50246498 HBCZITGMWMUCAH-NSHDSACASA-N 254.355 0.964 0 40 CCAB COc1cc(Cn2cncn2)ccc1S(C)(=O)=O 95399789 DRHFCDQIEPAWSS-UHFFFAOYSA-N 267.310 0.739 0 40 CCAB CN1C[C@@H](C(=O)NC2COC2)[C@@H]2COc3ccccc3[C@@H]21 1772595485 ARVNYEHWUYYBCM-IPYPFGDCSA-N 288.347 0.813 0 40 CCAB COc1ccccc1CCNC(=O)c1ccc(=O)n(C)n1 11780796 VUSUKSKDOBTHNC-UHFFFAOYSA-N 287.319 0.761 0 40 CCAB O=C(NCCN1CCOCC1)C(=O)Nc1ccccc1F 19818595 KCCFPGPRILPROY-UHFFFAOYSA-N 295.314 0.213 0 40 CCAB Cc1cc(C(=O)N2CC[C@@H](N3C(=O)CNC3=O)C2)c(C)o1 575605066 GTCRWDWOIYUNOM-SNVBAGLBSA-N 291.307 0.663 0 40 CCAB CCN=c1ccnc(N2CCN(c3ncc(C)cn3)CC2)[nH]1 1888903788 BEYYUPVGJXUGDI-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)nn1C 9122143 ZDXZGDQULJNEDH-UHFFFAOYSA-N 294.336 0.628 0 40 CCAB CC1CCC(N(C)C(=O)Cn2ccc(=O)[nH]c2=O)CC1 25627459 UKKMIIDKLOMFME-UHFFFAOYSA-N 279.340 0.574 0 40 CCAB O=C(C1=NO[C@]2(CCCNC2)C1)N1CC(F)(C2CC2)C1 2056226121 KUELXCPKZMAVKY-CYBMUJFWSA-N 281.331 0.845 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)Cc3ccn(C)n3)C[C@@H]21 1074237851 GSSPZZVTPZMQQI-KBPBESRZSA-N 292.383 0.284 0 40 CCAB COc1ccc(-n2ccnc(-n3cncn3)c2=O)cc1 2087000759 QHSRVYLHRSRUBS-UHFFFAOYSA-N 269.264 0.822 0 40 CCAB NC(=O)c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2 2055713477 UJAIFAQLCLIQFZ-VIFPVBQESA-N 262.313 0.167 0 40 CCAB C[C@@](O)(CNC(=O)N1CCNC1=O)Cc1ccsc1 618255900 AIKWLGXREUBXGH-LBPRGKRZSA-N 283.353 0.776 0 40 CCAB COC[C@H](O)CN(C)CCCn1c(=O)[nH]c2ccccc21 50117909 RWNQEYQOMITDTJ-GFCCVEGCSA-N 293.367 0.659 0 40 CCAB CC(C)CCC[C@H](C)N[C@@H]1CS(=O)(=O)C[C@@H]1O 40266978 FWFJBLFSYAHYQY-TUAOUCFPSA-N 263.403 0.949 0 40 CCAB CCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 20491483 OYXACCQRDVIQNR-UHFFFAOYSA-N 270.310 0.706 0 40 CCAB CS(=O)(=O)Cc1cccc(C(=O)NC[C@@H]2CCOC2)c1 40514300 ZYXJJLHTLVNGBP-LBPRGKRZSA-N 297.376 0.998 0 40 CCAB NS(=O)(=O)Cc1ccc(CNC(=O)C2CCC2)cc1 32845680 YOOHLFQZHONUPY-UHFFFAOYSA-N 282.365 0.891 0 40 CCAB CCOc1cc(CNC(=O)[C@H]2CN(CC)CCO2)ccn1 76060649 LCCKMCLUTNAJLU-CYBMUJFWSA-N 293.367 0.817 0 40 CCAB NS(=O)(=O)c1ccc2cc(S(N)(=O)=O)ccc2c1 1720115 KRGMVRYJRWBJBQ-UHFFFAOYSA-N 286.334 0.135 0 40 CCAB Cc1ccccc1CNC(=O)CC[C@@H]1NC(=O)NC1=O 24978931 WVUXCAZNKFNFAZ-NSHDSACASA-N 275.308 0.599 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)[C@@H]1CCCN(C(N)=O)C1 25303886 WAUQQTLEZGUKSD-LLVKDONJSA-N 279.344 0.169 0 40 CCAB O=C([C@H]1C[C@H]2CN(CC3CC3)C[C@H]1O2)N1CCOCC1 107264334 XCJZSIYIBKPXKX-MELADBBJSA-N 280.368 0.345 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCO2 44457149 QQPJPGYBHSQFGD-VIFPVBQESA-N 297.332 0.580 0 40 CCAB NC(=O)NC(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O 58297649 GIKLLSQNJRPMHD-UHFFFAOYSA-N 290.254 0.244 0 40 CCAB Cc1ccc(CC(=O)N[C@@H](C)C(=O)N2CCOCC2)cc1 58357175 RCEGJNHZBNYPBR-ZDUSSCGKSA-N 290.363 0.901 0 40 CCAB O=C(O)C[C@@H](C(=O)Nc1ccccc1)N1CCOCC1 2214366 SCEGPUORGOKMAV-LBPRGKRZSA-N 278.308 0.801 0 40 CCAB CN1CC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O 3360667 XTNFBHDJYICINF-UHFFFAOYSA-N 283.234 0.797 0 40 CCAB CN1CC(=O)N(C[C@@H](O)COc2ccccc2)C1=O 12849565 LYKFXYZLDZSINM-SNVBAGLBSA-N 264.281 0.320 0 40 CCAB O=C1CN([C@H](C(=O)NC2CC2)c2ccccc2)CCN1 38371957 FNIUCGZWNQEKAY-AWEZNQCLSA-N 273.336 0.438 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)NCCN(C)C)cc1 6671038 DUJQWLBUQLZXAH-UHFFFAOYSA-N 270.354 0.729 0 40 CCAB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)COCC(F)(F)F 68097118 WJLHNTBVEIFKNV-SFYZADRCSA-N 282.262 0.678 0 40 CCAB NC(=O)[C@@H]1CCCN(c2nnnn2-c2ccccc2)C1 8063864 NBRHBMDVQXJILL-SNVBAGLBSA-N 272.312 0.364 0 40 CCAB O=C(NCc1cccnc1)N1CCN(c2ncccn2)CC1 9379497 DCQZRJGSLLINET-UHFFFAOYSA-N 298.350 0.903 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)[C@@H]1CN 70177431 IUKQBMWWIDSNML-MWLCHTKSSA-N 272.374 0.168 0 40 CCAB Cc1cc(NC[C@@H]2CN(C3CC3)CCO2)n2ncnc2n1 69589467 DJXXEEZLAVBVCI-GFCCVEGCSA-N 288.355 0.708 0 40 CCAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccncc1 17583490 ZQYHVGWTIQHJSZ-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB CC[C@@H]1CN(C(=O)CN[C@H](C)Cn2cc(C)cn2)CCO1 69819954 MRUWDMGOHHDDNN-ZIAGYGMSSA-N 294.399 0.807 0 40 CCAB O=C(NCC1CC1)[C@H]1CSCN1C(=O)C1CC1 84136841 IBLLXZDTCJFYOL-SNVBAGLBSA-N 254.355 0.824 0 40 CCAB NC(=O)C[C@H](N)C(=O)N1CCCc2sccc2C1 97229245 QEXCGHMFUQIUIJ-VIFPVBQESA-N 267.354 0.226 0 40 CCAB COCCNC(=O)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 95410052 QBFARJNESKLUOU-VIFPVBQESA-N 295.343 0.044 0 40 CCAB Cn1ncnc1NC(=O)NC[C@@H](O)c1ccsc1 95977103 FQUYOSKNRRFYSK-MRVPVSSYSA-N 267.314 0.732 0 40 CCAB Cc1ccc(C(=O)NCCNc2ccncc2)c(=O)[nH]1 75121744 ZATHYDMRKTXGMG-UHFFFAOYSA-N 272.308 0.920 0 40 CCAB O=C(CO)N1CCO[C@@]2(CCCC[C@@H]2N2CCCC2)C1 306136906 QGIWOIWFBDVTQM-ZFWWWQNUSA-N 282.384 0.615 0 40 CCAB CC(C)NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 128061758 NPZVZZONCXGVQX-UHFFFAOYSA-N 284.381 0.973 0 40 CCAB Cc1cc(C)n(-c2cc(N(C)CC(=O)O)ncn2)n1 217510525 BWDSHGBIGFNSDO-UHFFFAOYSA-N 261.285 0.800 0 40 CCAB Cc1cncnc1C1CCN(S(C)(=O)=O)CC1 72348488 LAXKBSSMUNPBEG-UHFFFAOYSA-N 255.343 0.924 0 40 CCAB COc1ccc([C@@H]2[C@H](C(=O)O)[C@@H]2S(C)(=O)=O)cc1 218075821 RURCMSYKQOWKGP-OUAUKWLOSA-N 270.306 0.906 0 40 CCAB CC(=O)N1CCCN(c2cncc([C@H]3CCCN3)n2)CC1 72365213 HTYVUZDUVMFLMF-CYBMUJFWSA-N 289.383 0.960 0 40 CCAB CCC[C@H](C)NS(=O)(=O)c1nnc(NC(C)=O)s1 222537140 FXBLSSCIXPZYNV-LURJTMIESA-N 292.386 0.963 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccc3c(c2)OCO3)CN1 47703748 BOKGBUFPRHDMFB-JTQLQIEISA-N 276.292 0.558 0 40 CCAB COc1ccc(OCCS(=O)(=O)C[C@@H](C)O)cc1 193171196 BWAYHJKQOQSOEJ-SNVBAGLBSA-N 274.338 0.870 0 40 CCAB COCCN(Cc1ccnn1C)C(=O)[C@@H]1CO[C@@H](C)C1 331009510 VANAXCQPRDIMLW-RYUDHWBXSA-N 281.356 0.820 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)Nc2ccn(C)n2)C1 96418476 YWEKANNBBSLQKW-VIFPVBQESA-N 258.347 0.809 0 40 CCAB CNC(=O)Cc1noc(-c2ccc3c(c2)CCO3)n1 96469450 FFVWJGIHQXLOKN-UHFFFAOYSA-N 259.265 0.960 0 40 CCAB O=C(O)Cn1ccn2nc(-c3ccccn3)cc2c1=O 96516355 CCRKONQUQIRUNZ-UHFFFAOYSA-N 270.248 0.643 0 40 CCAB CCOCCN1CCO[C@@H](c2nc(C)cc(O)n2)C1 257305885 SRYKCXNUMUWNJS-LLVKDONJSA-N 267.329 0.900 0 40 CCAB O=C(NCc1nc(-c2cccnc2O)no1)c1cnc[nH]1 253534959 CBGLKISQEVCTPR-UHFFFAOYSA-N 286.251 0.490 0 40 CCAB Oc1cc(C[C@@H]2COCCN(c3ccncn3)C2)ncn1 257218273 DCMAZUNFFLPZRQ-NSHDSACASA-N 287.323 0.668 0 40 CCAB COc1cc(CCC(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)on1 257279547 OHDSLVDTLMWXOV-GIPNMCIBSA-N 284.312 0.270 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2CC2(O)CCOCC2)n1 257342839 ZQIMDYKYFKGRCT-LBPRGKRZSA-N 281.356 0.633 0 40 CCAB COc1ccc(CC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cc1 257226390 FKMKYRPPQCZKJQ-HOCLYGCPSA-N 291.347 0.990 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)/C=C/c2ccccc2)CCO1 257252007 JTEWGJZQCCJXEZ-KIUWMYQTSA-N 274.320 0.803 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)CCc2cccnc2)CCO1 257287208 POYCMHZGGIQZIT-HNNXBMFYSA-N 291.351 0.378 0 40 CCAB CC(C)(C)CCS(=O)(=O)N1CCN2CCOC[C@H]2C1 390833066 BNNRVHQNSIKHAL-GFCCVEGCSA-N 290.429 0.769 0 40 CCAB CC(C)C(=O)N1Cc2ccnn2[C@H](CC(=O)N(C)C)C1 575406777 SOORMAPBOCYREJ-GFCCVEGCSA-N 278.356 0.901 0 40 CCAB CNC(=O)CNC(=O)c1cc(C2CC2)nc2onc(C)c12 25267473 RTXXMUQARLYHHE-UHFFFAOYSA-N 288.307 0.884 0 40 CCAB CCOC(=O)[C@H](CNS(C)(=O)=O)Cc1ccccc1 49392979 BRRFGUQKKGTTCP-LBPRGKRZSA-N 285.365 0.958 0 40 CCAB CCc1ccc(OCC(=O)N[C@H]2CCN(C(N)=O)C2)cc1 72283816 ZHIGFJJXJWENDL-LBPRGKRZSA-N 291.351 0.897 0 40 CCAB CN(C)CC1CCN(C(=O)[C@H]2CSCN2)CC1 37826065 HNCIJEBJMLIGAU-LLVKDONJSA-N 257.403 0.449 0 40 CCAB CN1C(=O)C(=CN2CCCCC2)C(=O)N(C)C1=O 12139046 GWZAOVPWSOWSGF-UHFFFAOYSA-N 251.286 0.407 0 40 CCAB COc1cc(CNC[C@H](C)O)ccc1OCC(N)=O 5911920 OZACRPQMOITQDZ-VIFPVBQESA-N 268.313 0.030 0 40 CCAB O=C1c2ccccc2C(=O)N1C[C@@H]1CCS(=O)(=O)C1 12175769 IUSNAXZFDOXQKI-VIFPVBQESA-N 279.317 0.717 0 40 CCAB Cn1cc(NC(=O)CN2CCC(N3CCCC3)CC2)cn1 19656123 WSRMOWYZYBNGPW-UHFFFAOYSA-N 291.399 0.919 0 40 CCAB CCn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1 6169153 FWTHARIHRGELOY-AATRIKPKSA-N 292.324 0.812 0 40 CCAB COCCCNC(=O)Cn1nnc(-c2cccc(F)c2)n1 7149092 VVUDKWGTVYUGLH-UHFFFAOYSA-N 293.302 0.632 0 40 CCAB O=C(N[C@@H]1CCc2n[nH]c(=O)cc2C1)c1ccccn1 240178563 ZACQQNZNFTZKJB-SNVBAGLBSA-N 270.292 0.452 0 40 CCAB Cc1ccnc([C@H]2CCN(S(=O)(=O)N3CCCC3)C2)n1 2037676985 MQPSDBOPYPGXEH-LBPRGKRZSA-N 296.396 0.915 0 40 CCAB COc1ncnc2c1CCN(C(=O)c1csnn1)CC2 1565542991 SQUHLUOJQXASHR-UHFFFAOYSA-N 291.336 0.578 0 40 CCAB O=C(OC[C@@H]1CO1)[C@@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CO1 5188099 KTPIWUHKYIJBCR-NNYUYHANSA-N 282.292 0.453 0 40 CCAB C[C@@H](O)CN[C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 5257858 ANWCYNOKBDOITC-KCJUWKMLSA-N 282.296 0.144 0 40 CCAB CNC(=O)CN(C)C(=O)Cc1ccc(-n2cccn2)cc1 40107247 KKACSQJSTKFTIG-UHFFFAOYSA-N 286.335 0.619 0 40 CCAB NC[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1 50305034 KWMBXSLKWNOKCB-LBPRGKRZSA-N 266.316 0.802 0 40 CCAB COc1ncccc1C(=O)N1CCN(C(C)=O)CC1 40494389 GMISOPSYQQZJGF-UHFFFAOYSA-N 263.297 0.395 0 40 CCAB CCN(Cc1ccccc1)C(=O)[C@H](N)CCS(C)(=O)=O 20486508 HWWPHSWCOZRJNL-CYBMUJFWSA-N 298.408 0.797 0 40 CCAB in-vitro CN(C)CCn1nnnc1SCC(=O)NC1CCCC1 40555131 ONCDQRUKHAZVDH-UHFFFAOYSA-N 298.416 0.386 0 40 CCAB O=C(O)[C@@H]1[C@@H](C(=O)NCCCn2cccn2)[C@H]2C=C[C@H]1C2 101617458 FLYCKMQOXIMJSM-CYDGBPFRSA-N 289.335 0.912 0 40 CCAB CCOC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC 32666282 ODMKZQVJQRZONG-UHFFFAOYSA-N 297.307 0.663 0 40 CCAB CCOCCOC(=O)CSCC(=O)OCCOCC 4995539 UAAAAZBVZSWOQB-UHFFFAOYSA-N 294.369 0.879 0 40 CCAB CCS(=O)(=O)N1CCN(C(=O)CCC(C)C)CC1 53670431 DNGLEXZZYVWUQA-UHFFFAOYSA-N 276.402 0.917 0 40 CCAB CCOCCCNC(=O)C(=O)N1CCCCCC1 6957631 OVCUWRLGVXBTLP-UHFFFAOYSA-N 256.346 0.932 0 40 CCAB Cn1ncc(C(=O)N2CCOCC2)c1-n1cccc1 1027821 HNMPAQURCYOWLM-UHFFFAOYSA-N 260.297 0.683 0 40 CCAB Cn1ncc(C(=O)NC[C@H]2CCOC2)c1-n1cccc1 42725599 ODMIUOSMQZHYGV-LLVKDONJSA-N 274.324 0.977 0 40 CCAB CN1CCc2c(sc3ncn([C@H]4CCNC4)c(=O)c23)C1 43102988 BVECBMXBYXTHQF-VIFPVBQESA-N 290.392 0.980 0 40 CCAB CC[C@H](CO)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 24831983 YKOCMUSQGYGVEO-MRVPVSSYSA-N 291.307 0.805 0 40 CCAB Cc1ccc(N2C(=O)CS(=O)(=O)CC2=O)cc1 1391675 KRLPZQXBFVBOQF-UHFFFAOYSA-N 253.279 0.283 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)CCc1cnn(C)c1 106688576 MNVNMDWWJIHDEP-LLVKDONJSA-N 264.329 0.090 0 40 CCAB O=C(NCc1ccccc1)c1cnc2nc(O)[nH]c(=O)c2c1 47402931 QFVCWOCWOYMFQW-UHFFFAOYSA-N 296.286 0.954 0 40 CCAB O=C1CS(=O)CC(=O)N1c1ccc(F)cc1F 3121367 ZUGORPWUIRKIGR-UHFFFAOYSA-N 259.233 0.587 0 40 CCAB N=c1c2cnn(-c3ccc4c(c3)OCCO4)c2ncn1N 103707139 HFUGWMFQGQLVPC-UHFFFAOYSA-N 284.279 0.186 0 40 CCAB COc1ncccc1CNC(=O)N[C@H]1CCCCNC1=O 44968074 SLVSNWDSFSNHLW-NSHDSACASA-N 292.339 0.558 0 40 CCAB O=C(c1cccs1)N1CC(C(=O)N2CCC(O)CC2)C1 62022591 GNQFMDNKKWBSON-UHFFFAOYSA-N 294.376 0.803 0 40 CCAB O=C1NCCCC[C@@H]1Sc1nnnn1C1CC1 11479485 LECKEXJAGLZLOU-QMMMGPOBSA-N 253.331 0.769 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1ccc(F)c(Cl)c1 45744708 AOXMPRFCRCOJIC-UHFFFAOYSA-N 280.708 0.585 0 40 CCAB O=C1OCC[C@H]1N1CCN(C(=O)c2ccc(F)cc2)CC1 29660613 PTDFMSYIFAIHOS-CYBMUJFWSA-N 292.310 0.899 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@@H](CN)C2)cc1C 11887514 NEPVDBGHDQTHGK-LBPRGKRZSA-N 284.381 0.652 0 40 CCAB C[C@@H]1CCCC[C@H]1OCCN1CCOC[C@@H]1C(N)=O 92231078 NCIDPWWQQACJJS-JHJVBQTASA-N 270.373 0.768 0 40 CCAB Cn1cc([C@H]2CCCN2CC(=O)NC2CCOCC2)cn1 71797130 PGUPEPDOTVNWID-CQSZACIVSA-N 292.383 0.852 0 40 CCAB C[C@@H]1NC(=O)N(C)[C@@H]2NC(=O)N(C)[C@H](c3ccco3)[C@H]12 4024759 SHKPILSSTFYILQ-BBHBSTQDSA-N 278.312 0.962 0 40 CCAB biogenic CCNC(=O)NC(=O)[C@@H](C)Oc1ccc(C(N)=O)cc1 8939235 CZDKCGQXGDENAY-MRVPVSSYSA-N 279.296 0.399 0 40 CCAB C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)NC1CCC1 96413098 LJSTYVDURHBEFB-RKDXNWHRSA-N 260.359 0.756 0 40 CCAB CCN1CC[C@H](CNC(=O)NCc2cc[nH]n2)C1 65419205 IQJDNQFFULNSPC-SNVBAGLBSA-N 251.334 0.551 0 40 CCAB O=c1[nH]c2c(c(=O)[nH]1)[C@H]1C(=CO2)COc2ccccc21 5341360 GAKIYLDKOWUCBY-JTQLQIEISA-N 270.244 0.864 0 40 CCAB c1[nH]nnc1CN1CCOC[C@]2(CCCNC2)C1 306144980 ZTWQWORHSVWBLU-LBPRGKRZSA-N 251.334 0.007 0 40 CCAB COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1 7060207 LBDBQPBMRLGMAD-UHFFFAOYSA-N 285.321 0.923 0 40 CCAB CN(C)c1cccc(C(=O)NC[C@](C)(O)C(=O)O)c1 90274918 NXWCHRXLAGYBOD-ZDUSSCGKSA-N 266.297 0.318 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)NCC(=O)OC)c1C 9478984 WFVYLGYNRXHGOJ-UHFFFAOYSA-N 282.296 0.711 0 40 CCAB O=C(NCCCCCO)C(=O)Nc1nccs1 170373544 JRBUMHULRHYVSB-UHFFFAOYSA-N 257.315 0.360 0 40 CCAB Cc1cccc(N(C)C[C@H](O)CN2CCN(C)CC2)n1 97104683 BXKSMDAEODNWHY-AWEZNQCLSA-N 278.400 0.435 0 40 CCAB CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cnn(C)c1 72300179 QUMARUPNGVWXME-VXGBXAGGSA-N 298.412 0.667 0 40 CCAB COCc1cc(C(=O)N2CCN(C)[C@@H](C)[C@H]2C)no1 95458102 LKBWOWSBUUSZRY-VHSXEESVSA-N 267.329 0.986 0 40 CCAB CN(C1CCCC1)C(C)(C)C(=O)NCCNC(N)=O 95981774 WKMABPLCLDGZPJ-UHFFFAOYSA-N 270.377 0.424 0 40 CCAB Cn1ccnc1C(=O)NC[C@@H]1CSCCS1 75109232 SSLCMZBUUUSZAB-MRVPVSSYSA-N 257.384 0.999 0 40 CCAB CC(=O)N1CCCN(C(=O)N[C@@H](C)Cn2cccn2)CC1 89904351 GOUSYEQAMHHHFE-LBPRGKRZSA-N 293.371 0.535 0 40 CCAB CCC1(CC)[C@@H](OC)C[C@H]1N(C)CCS(N)(=O)=O 89948124 RVQRXHBQONLTOW-MNOVXSKESA-N 278.418 0.800 0 40 CCAB CN1CCc2ncnc(N(C)Cc3cnn(C)c3)c2C1 65474342 VTLBJFZLNRTNKV-UHFFFAOYSA-N 272.356 0.834 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(CN)CO 218011963 RYNLJPSRUVPVEG-SDDRHHMPSA-N 255.339 0.134 0 40 CCAB O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccon1 70644137 HRFPUTHGQGNFKN-UHFFFAOYSA-N 286.251 0.056 0 40 CCAB OCCc1cc([C@@H]2CN(c3ncccn3)CCO2)n[nH]1 72380868 DXVCQTAVEZIOQK-LBPRGKRZSA-N 275.312 0.312 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)n1cnnn1 79481799 VSTQWKSKQGJUHD-STQMWFEESA-N 287.323 0.558 0 40 CCAB Cc1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 217412349 SBDCJNORBUMVCU-GXSJLCMTSA-N 282.390 0.855 0 40 CCAB O=C(NCCc1ccccn1)C(=O)Nc1nccs1 42646800 PQZQUTPQJQNJNX-UHFFFAOYSA-N 276.321 0.836 0 40 CCAB CS(=O)(=O)N1C[C@@H]2C[C@]2(NC(=O)c2ccoc2)C1 96248950 KXYJWVXNDWXJHK-ONGXEEELSA-N 270.310 0.043 0 40 CCAB CN1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1 96107933 OXBXUUDWCJRNJH-WCQYABFASA-N 297.380 0.033 0 40 CCAB CCCN(C(=O)[C@H](C)CSC)[C@H]1CC(=O)N(C)C1=O 241132751 JLKKOAZUSHOYMY-ZJUUUORDSA-N 286.397 0.981 0 40 CCAB O=C(Cc1cccs1)NCc1nnc2c(O)nccn12 253405481 SNBNPOFCYMTOOD-UHFFFAOYSA-N 289.320 0.750 0 40 CCAB CS(=O)(=O)N1CC[C@@H](Cc2cccc(NCCO)n2)C1 257256942 KNLZEIAYYNFJCT-NSHDSACASA-N 299.396 0.310 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)c1cc2n(n1)CCCO2 90626825 ZXXCTBDFQRWNOX-JTQLQIEISA-N 279.296 0.443 0 40 CCAB Cn1cnc(S(=O)(=O)Nc2cnn([C@@H]3CCOC3)c2)c1 96123298 FQBBIXJLSNWGET-SNVBAGLBSA-N 297.340 0.379 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)c1cc[nH]n1)C2 575404300 RQQUYUHWAHAYJC-MRVPVSSYSA-N 253.327 0.756 0 40 CCAB COCCNC(=O)NCc1cncc(-c2cnn(C)c2)c1 575414673 MPRIVADTEBRBHC-UHFFFAOYSA-N 289.339 0.928 0 40 CCAB COC(=O)CNc1ccccc1C(=O)N1CCC[C@H]1CO 69809633 BXDFENGBAALFRJ-NSHDSACASA-N 292.335 0.868 0 40 CCAB C[C@@H]1c2cccn2CCN1S(=O)(=O)N1CCOCC1 48412066 MJEJWJGOZRPBCQ-LLVKDONJSA-N 285.369 0.442 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](c2ccnc(N)n2)C1 72348485 PCKXZKBLHQBHHN-MRVPVSSYSA-N 256.331 0.198 0 40 CCAB Cc1cc(OC[C@H]2CCCN(CC(N)=O)C2)ccn1 1776000475 HMUYFKZMYVDMFQ-LBPRGKRZSA-N 263.341 0.966 0 40 CCAB COCC(=O)N1CCC(CN2CCN(C)C[C@@H]2C)CC1 85468057 RPLSEBHFIUYWPP-ZDUSSCGKSA-N 283.416 0.507 0 40 CCAB Cc1nsc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 301381279 ZHORKTCKRUGVPE-LLVKDONJSA-N 296.396 0.922 0 40 CCAB C[C@@H]1CC(=O)n2c(s/c(=C/c3cccs3)c2=O)=N1 16608429 ICEBNEBKWASPIQ-TUOMEMKJSA-N 278.358 0.852 0 40 CCAB CN(C)c1nccc(C2CCN(CCO)CC2)n1 205698813 QXFNJBWRYMOTBY-UHFFFAOYSA-N 250.346 0.714 0 40 CCAB COC(=O)CSCc1nc(OC)cc(OC)n1 2525569 HPYPIJRGWKGUEX-UHFFFAOYSA-N 258.299 0.900 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2ncnc3cnccc23)CCO1 1888860020 PJTKBLLFORHGJX-ZDUSSCGKSA-N 299.334 0.509 0 40 CCAB CC(=O)NCc1cc([C@@H]2CCCN2S(C)(=O)=O)ccn1 1848355238 LNEQWTTWHUENBL-ZDUSSCGKSA-N 297.380 0.814 0 40 CCAB C[C@@H](O)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O 2060997775 WJGCSFKIWCRAPI-XCBNKYQSSA-N 255.245 0.318 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)CN1C(=O)CCC1=O 42381780 NVGKARZVCLMVFH-VIFPVBQESA-N 264.281 0.476 0 40 CCAB Cn1ccs/c1=N\C(=O)CNC(=O)c1ccccc1 30991823 VXMCQCGJXQOSHZ-SQFISAMPSA-N 275.333 0.944 0 40 CCAB CN(C)[C@@H](CNS(C)(=O)=O)c1cccc(F)c1 40468864 RCSFLTMZHVLVIK-NSHDSACASA-N 260.334 0.978 0 40 CCAB CCS(=O)(=O)Cc1cccc(S(=O)(=O)N(C)C)c1 40528304 WOXWJTMSALXFGP-UHFFFAOYSA-N 291.394 0.872 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1cccc2[nH]ccc12 32104823 LEIMZXQYSSXUMK-MRVPVSSYSA-N 261.281 0.603 0 40 CCAB CCN(CC)C(=O)[C@@H](C)NC(=O)N[C@H](C)COC 69967733 UDTSHULSBYVTBX-NXEZZACHSA-N 259.350 0.577 0 40 CCAB COc1ccc(CC(=O)N2CCNCC2)cc1F 41322004 UZSCEVCEWIEOKR-UHFFFAOYSA-N 252.289 0.809 0 40 CCAB NC(=O)C[C@@H](NC(=O)Nc1nncs1)C1CC1 79059763 OWRHXYVCJUHXMY-ZCFIWIBFSA-N 255.303 0.314 0 40 CCAB C[C@@H]1CN(CC(=O)N2CCC3(CC2)OCCO3)C[C@@H](C)O1 79797138 KEZBYQCDVURPKH-CHWSQXEVSA-N 298.383 0.461 0 40 CCAB O=C1NC(=S)NC(=O)C1C(=O)Nc1cccc(Cl)c1 3211885 RZLWNHOQXLROTF-UHFFFAOYSA-N 297.723 0.426 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@H]2CCc3nccn3C2)n1 97197899 TUSSVUXBSVAUJU-LBPRGKRZSA-N 273.340 0.828 0 40 CCAB O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1ccncc1 4056459 SADJDRDGZDWLOM-RHYQMDGZSA-N 276.292 0.576 0 40 CCAB NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cnc2ccccc2c1 6576390 SMEWQUBQICFZMJ-DGCLKSJQSA-N 285.303 0.296 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)[C@@H]3CCCN3C2=O)no1 8329118 JNVSKKRJCWMJEL-QMMMGPOBSA-N 278.268 0.348 0 40 CCAB O=C(CCCn1cncn1)N1CCC[C@@H]1Cn1cccn1 71872038 FWFUXNSXBNRKJX-CYBMUJFWSA-N 288.355 0.946 0 40 CCAB CCCC1(CCC)NC(=O)N(CCC(=O)NC(N)=O)C1=O 54373541 RUTGTXWSEWFGDW-UHFFFAOYSA-N 298.343 0.462 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)C1CCN(C(N)=O)CC1 42500617 IQVSQRRCLKHEAY-JTQLQIEISA-N 279.344 0.179 0 40 CCAB Cc1csc2ncc(C(=O)N3CCN(C)CC3)c(=O)n12 59664718 AJODBZOLMZMREP-UHFFFAOYSA-N 292.364 0.452 0 40 CCAB O=C(NCCNc1ccccn1)NC[C@H]1CCCO1 47500621 XPSJDYAKTVPOMY-LLVKDONJSA-N 264.329 0.972 0 40 CCAB CNC(=O)CN1C(=O)COc2cc(Br)ccc21 42882654 XSLBVJOIGYCMMD-UHFFFAOYSA-N 299.124 0.921 0 40 CCAB Cc1ccc(N2C[C@@H](CNS(C)(=O)=O)OC2=O)cc1 9136518 OANUXZHBCRCFCH-LLVKDONJSA-N 284.337 0.869 0 40 CCAB CN1N=C(C(=O)N2CCn3c2nc2ccccc23)CCC1=O 12545078 VKYKFWRSQUZSOU-UHFFFAOYSA-N 297.318 0.991 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)Cc1cccc(OC)c1 26009857 CXMAOPUDYOIJLY-JTQLQIEISA-N 264.325 0.879 0 40 CCAB CCc1cc(=O)[nH]c(N2CCC[C@@H](C(=O)O)C2)n1 57329451 JJAVZRGPBITONP-MRVPVSSYSA-N 251.286 0.633 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)CCOCC(F)(F)F)C1 62118076 BZUSMONJCGPSGK-ZETCQYMHSA-N 269.219 0.889 0 40 CCAB O=CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 3354618 NRTMIKAXSFHOJV-UHFFFAOYSA-N 290.291 0.428 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C[C@H]2CCC=CO2)C1 249082925 SRYBCPMUDJPYNI-NWDGAFQWSA-N 274.386 0.693 0 40 CCAB COCCN1C[C@H](C(=O)N2CCC[C@H](C)C2)CC1=O 45264308 GTWSIPHZRPMSOU-NWDGAFQWSA-N 268.357 0.740 0 40 CCAB O=C(Cn1nnn(-c2cccs2)c1=O)NC1CCCC1 10812221 WNMNHMNUDCZHLN-UHFFFAOYSA-N 293.352 0.549 0 40 CCAB O=C(CN1CSCC1=O)NCc1cn2ccccc2n1 28833381 MRFKSKSJWBCLDI-UHFFFAOYSA-N 290.348 0.483 0 40 CCAB Cn1cnnc1[C@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 48333802 UFWNBXXVGWHHFB-QWRGUYRKSA-N 264.329 0.700 0 40 CCAB C[C@H]1CN(C(=O)[C@@H](C)N2CCC(CO)CC2)C[C@@H](C)O1 46091108 RHTCJOKJALXMGX-FRRDWIJNSA-N 284.400 0.715 0 40 CCAB O=C(COC(=O)C1=COCCO1)NCc1ccc(F)cc1 3467996 XUJTVDRLYPXEHF-UHFFFAOYSA-N 295.266 0.873 0 40 CCAB COCCNC(=O)CN1C(=O)N[C@](C)(CCC(C)C)C1=O 4307838 GJJXXNYCEYHGTJ-CQSZACIVSA-N 299.371 0.496 0 40 CCAB CN(Cc1ccccc1N1CCOCC1)S(N)(=O)=O 65393176 GEXOCPIUXVKIPL-UHFFFAOYSA-N 285.369 0.159 0 40 CCAB NC(=O)CCn1nnc(-c2ccc(Cl)cc2)n1 14076236 HNSOGTCSEAGEPW-UHFFFAOYSA-N 251.677 0.869 0 40 CCAB CS(=O)(=O)NCCOC(=O)Cc1ccc(F)cc1 65517303 SNDHWSWCIQOSRE-UHFFFAOYSA-N 275.301 0.461 0 40 CCAB COC(=O)COn1c(SC)nc2ccccc2c1=O 5575507 SJLGIMZTHPZPJT-UHFFFAOYSA-N 280.305 0.720 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)/C=C/c2cccnc2)CCO1 91292474 KPSPFFSPLGDBBI-AAOUONPWSA-N 276.292 0.797 0 40 CCAB O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1Nc1ccccc1 217419547 WVYYYMLJWFLSNH-ZJUUUORDSA-N 267.310 0.204 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2CCCCCC2)C[C@H](C)N1 70076745 XHEBUVRUOSTNTK-RYUDHWBXSA-N 275.418 0.789 0 40 CCAB CN(C)C(=O)CNS(=O)(=O)c1cc(F)ccc1F 8516766 NEROIZGPYKCALA-UHFFFAOYSA-N 278.280 0.331 0 40 CCAB NC1=C(Cl)C(=O)O[C@@H]1NC(=O)c1ccccc1 18006525 UBMZXTHBCQLCCL-JTQLQIEISA-N 252.657 0.708 0 40 CCAB CCOCCN1CCN(c2nc(C)cc(OC)n2)CC1 69893894 FXCOAWIQVOHDJD-UHFFFAOYSA-N 280.372 0.952 0 40 CCAB C[C@@H](OCc1ccccc1)C(=O)N1CCOC[C@H]1C(=O)O 88374263 MGBPKBXVKLCDIN-YPMHNXCESA-N 293.319 0.904 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCN[C@@H](C)CS(C)(=O)=O)C1 95984938 UHZFKLWWDNCKED-XQQFMLRXSA-N 276.446 0.987 0 40 CCAB CCOc1cccc([C@H](C)NC(=O)[C@H]2CNC(=O)N2)c1 89269901 RJNMWPCHWIMBMH-JOYOIKCWSA-N 277.324 0.944 0 40 CCAB COCCN1CCC[C@@H]1CNC(=O)c1cccc(=O)n1C 89741095 LXKRYDILEQDAQG-GFCCVEGCSA-N 293.367 0.226 0 40 CCAB Cc1cc(=O)n(CC(=O)NCCOc2ccccc2)cn1 36703783 FCSJQGDTVHLICO-UHFFFAOYSA-N 287.319 0.747 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)NCCC(C)C 175685623 QFEFNCJYYQZZCV-UHFFFAOYSA-N 250.364 0.430 0 40 CCAB COCCNC(=O)C[C@H](NCc1ccccc1)C(=O)O 408729349 DQTRXBZBRMNTMX-LBPRGKRZSA-N 280.324 0.382 0 40 CCAB COCCNC(=O)[C@H]1CC(c2ccccc2OC)=NO1 21778919 JGFOLFIKHXWUNX-CYBMUJFWSA-N 278.308 0.951 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NC[C@H](C)c1ccccc1 408708210 VWUHPZNIKMIIOQ-WCQYABFASA-N 278.352 0.793 0 40 CCAB CC(=O)N1CCC[C@H]1c1nccnc1NCCO 72386580 ZNAPVKCKDCAOEY-JTQLQIEISA-N 250.302 0.564 0 40 CCAB CONC(=O)NCCCNC(=O)c1ccc(F)cc1 78644948 NUVIIOZBIWPTGC-UHFFFAOYSA-N 269.276 0.806 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CCOc2ccccc2)CCO1 43700514 BCKNCSWBDKNFKK-LBPRGKRZSA-N 279.292 0.768 0 40 CCAB CC(C)[C@H](N)c1nocc1C(=O)N1CCOCC1 72208414 JGXVKHCKAXQSBZ-JTQLQIEISA-N 253.302 0.803 0 40 CCAB COCCNS(=O)(=O)c1cnn(-c2ccccn2)c1 72238978 QCQNLOMZAXTFHG-UHFFFAOYSA-N 282.325 0.192 0 40 CCAB CC(=O)N[C@@H](CC(=O)/N=c1\[nH]cn[nH]1)c1cccs1 48341136 NEJYAIBTORZTJP-QMMMGPOBSA-N 279.325 0.494 0 40 CCAB COC(=O)[C@@H]1[C@H](O)CCCN1Cc1nc(C)cs1 225454906 BPLVQQAGISVZBK-KOLCDFICSA-N 270.354 0.950 0 40 CCAB COc1ccc(Cn2c(O)nc3nccnc3c2=O)cc1 44841923 IMZKOXSMUFQAEG-UHFFFAOYSA-N 284.275 0.949 0 40 CCAB CN(C)C(=O)N1CCc2c(nnn2C)[C@H]1COCC1CC1 96045301 UHYWMTNRXNCSFA-GFCCVEGCSA-N 293.371 0.823 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@@H]32)cc1 96183756 PQNZOAZMKCOGCA-NEPJUHHUSA-N 296.348 0.347 0 40 CCAB O=C(NC[C@H]1COCCN1)OCc1ccccc1 91296943 HEWQDUYMSVAELN-LBPRGKRZSA-N 250.298 0.901 0 40 CCAB CCS(=O)(=O)N1Cc2cnn(C)c2[C@H](COC)C1 96060046 CEWMBYUTGVVURG-JTQLQIEISA-N 273.358 0.315 0 40 CCAB C[C@H]1C[C@@H]1c1ccc(CN2CCN(S(N)(=O)=O)CC2)o1 96489580 UELNWDTVJMXFFZ-JQWIXIFHSA-N 299.396 0.724 0 40 CCAB O=C1[C@H]2CN(CC3CC3)C[C@H]2CN1c1cncnc1 96245192 BTPAVVAPTAXYDP-AAEUAGOBSA-N 258.325 0.781 0 40 CCAB CCOCC(=O)NCCn1ccc2ccoc2c1=O 245108401 SVWQOFVQXSTEKX-UHFFFAOYSA-N 264.281 0.747 0 40 CCAB O=C(Cn1cccn1)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O 257219014 DFGKZNSWFYDNNJ-YRGRVCCFSA-N 289.339 0.351 0 40 CCAB Cn1nccc1CN1CC[C@@]2(CCCO2)[C@@H](O)C1 257219089 DFNNEVQPSUFEDV-STQMWFEESA-N 251.330 0.536 0 40 CCAB Cc1ncsc1CN1C[C@@H]2NC(=O)CO[C@H]2C1 257260841 LEQWDAHCPZMTGT-IUCAKERBSA-N 253.327 0.151 0 40 CCAB O=C(Cn1cccn1)N1CCC[C@@H](c2ccnc(O)n2)C1 257247280 IYHFLHGQSUFCKV-LLVKDONJSA-N 287.323 0.785 0 40 CCAB CC(=O)N1CCC(C(=O)N2CC[C@@H](c3ccn[nH]3)C2)CC1 257267692 MIKUYESKNKNILH-CYBMUJFWSA-N 290.367 0.984 0 40 CCAB CCOC[C@]12COC[C@H]1CN(C(=O)C1CC(O)C1)C2 585108887 BUXWWBFHPKFDLB-YFTKGUKSSA-N 269.341 0.269 0 40 CCAB NS(=O)(=O)NCCc1ccc(-n2cccn2)cc1 65457010 WCZMYOCPAMLTNZ-UHFFFAOYSA-N 266.326 0.208 0 40 CCAB O=S(=O)(CCNc1ncccn1)N1CCSCC1 69814517 ZNGMOYJOXKGSCQ-UHFFFAOYSA-N 288.398 0.267 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CCN(C)C)C2)C[C@@H](C)O1 58157270 XSWORXHGXMFHND-JHJVBQTASA-N 297.399 0.032 0 40 CCAB CCC[C@H](C)CS(=O)(=O)N1CCC[C@@H]1C(N)=O 74967072 GLHAJIDYPDMEGQ-VHSXEESVSA-N 262.375 0.702 0 40 CCAB O=S(=O)(CCNCc1ccsc1)N1CCOCC1 78553484 QULJKVUDTKUMMN-UHFFFAOYSA-N 290.410 0.500 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CCN1CCCCC1 77283989 XBTWZEAERSOSSW-NEPJUHHUSA-N 256.346 0.081 0 40 CCAB O=C(CCc1cccnc1)NC[C@]1(O)CCSC1 96446889 CLVQTPKTIIVKKO-CYBMUJFWSA-N 266.366 0.998 0 40 CCAB O=C(CO)NCCNc1cccc(Br)c1 97048692 QLBIYHYMUNIZRJ-UHFFFAOYSA-N 273.130 0.970 0 40 CCAB CCc1ncc(CN2CCO[C@@](C)(C(=O)N(C)C)C2)cn1 19746894 SZOVHNRGDHZMMQ-OAHLLOKOSA-N 292.383 0.718 0 40 CCAB COCCCN[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 19929928 YMZJUGFRYCZYCF-CYBMUJFWSA-N 292.335 0.953 0 40 CCAB O=C(O)/C=C/c1ccc(S(=O)(=O)NCCO)cc1 2462092 ZBRFLJCFHCYYRP-ZZXKWVIFSA-N 271.294 0.055 0 40 CCAB NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 6508896 FFJVHRZBQXHUFX-QMMMGPOBSA-N 262.265 0.296 0 40 CCAB Cc1cc(S(=O)(=O)N[C@@H](C)C(=O)O)ccc1F 11889048 ANFPFLCISRORGX-ZETCQYMHSA-N 261.274 0.886 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(CC2(O)CCCCC2)CCO1 2037684451 NFCRVGRYCZINPG-AWEZNQCLSA-N 284.400 0.861 0 40 CCAB COc1ccccc1N1CCN(CC(=O)N(C)C)CC1 57467029 PPWHKFBJISKUFY-UHFFFAOYSA-N 277.368 0.905 0 40 CCAB COCCC(=O)N[C@@H]1CCc2onc(CO)c2C1 2055730073 WZRNRHFVKVKSQC-MRVPVSSYSA-N 254.286 0.177 0 40 CCAB CCc1cnc(N2CCO[C@H](C(=O)N3CCCC3)C2)nc1 2086854426 ALQHAWLXWSCIIZ-ZDUSSCGKSA-N 290.367 0.867 0 40 CCAB COC(=O)[C@H]1CNC[C@@H]1S(=O)(=O)c1ccc(F)cc1 19592517 DMRRIMFAEZPNJL-QWRGUYRKSA-N 287.312 0.360 0 40 CCAB CCN(CC(=O)NC)S(=O)(=O)N1CCC[C@@H](C)C1 30436522 KJKGOHSFESTGMM-SNVBAGLBSA-N 277.390 0.031 0 40 CCAB C[C@H]1CN(C(=O)CN2CCSC2=O)C[C@@H](C)O1 40468978 UBOFPSFQHSJCRQ-DTORHVGOSA-N 258.343 0.791 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNC(=O)c2nccnc2N)C1 40535717 WXTVQKGDSVRXRF-PHIMTYICSA-N 277.372 0.767 0 40 CCAB COC(=O)CNC(=O)c1cnn2c(C)cc(C)nc12 32795759 KQYVRDNYKWYJKI-UHFFFAOYSA-N 262.269 0.249 0 40 CCAB Cn1cc(I)c(C(N)=O)n1 196524 MEJIWRKALSQUTO-UHFFFAOYSA-N 251.027 0.124 0 40 CCAB Cc1ccccc1OC[C@H](O)CN(CCO)CCO 2710199 ZMABKEUWPOGQAL-CYBMUJFWSA-N 269.341 0.021 0 40 CCAB biogenic O=C1CC[C@@H](N2C(=O)[C@H]3C4CCC(CC4)[C@H]3C2=O)C(=O)N1 1763885 LEPROQKAMGEMHO-PETRLQHGSA-N 290.319 0.213 0 40 CCAB CCc1nnc2n1C[C@H](NC(=O)c1cnns1)CC2 97199147 RURTXQBPXCPMIV-SSDOTTSWSA-N 278.341 0.437 0 40 CCAB Cn1c(=O)n(C)c2cc(CNn3cnnc3)ccc21 7602012 VCBTXUXJFKTXPP-UHFFFAOYSA-N 258.285 0.212 0 40 CCAB O=C(O)COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 2788646 ZXOHIHGUNPSEOF-ONGXEEELSA-N 283.305 0.938 0 40 CCAB O=C(C[C@@H]1CCCN1)N1CCN(c2ncccn2)CC1 42165598 YCNWUWKJKPUBTM-LBPRGKRZSA-N 275.356 0.267 0 40 CCAB CC1(C)OC(=O)C2(CCS(=O)(=O)CC2)C(=O)O1 1407103 NHXXFEVVLIQWOT-UHFFFAOYSA-N 262.283 0.018 0 40 CCAB C[C@@H]1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CCO1 10843583 OGXLYVVXYPVOIS-WOPDTQHZSA-N 292.335 0.185 0 40 CCAB CC(C)Cn1c(=O)[nH]c(=O)c2cc(C(=O)O)cnc21 12907615 JMTFOANPFJCFCC-UHFFFAOYSA-N 263.253 0.439 0 40 CCAB O=C1CC[C@@H](Nc2ncnc3c2CCCC3)C(=O)N1 94872335 ACQYZEBPNCFSMR-SNVBAGLBSA-N 260.297 0.573 0 40 CCAB CN1N=C(C(=O)N2CCC[C@@H](N3CCCC3)C2)CCC1=O 65459504 AGZBBPCLGVFOLM-GFCCVEGCSA-N 292.383 0.681 0 40 CCAB COC(=O)COC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O 113548325 OJYQCGUBDQMBKB-LBPRGKRZSA-N 295.291 0.156 0 40 CCAB C[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(N)=O 5706104 UFVSCACOQCYDEO-WGAJWPLOSA-N 263.249 0.846 0 40 CCAB CCCn1c(S[C@@H](C)C(=O)N2CCNC2=O)n[nH]c1=O 7364805 JEYZNFAZKZMGHZ-ZETCQYMHSA-N 299.356 0.014 0 40 CCAB c1ncn(CCN2CCC(OC[C@@H]3CCCO3)CC2)n1 83408763 OIQBOFXHYGJBIF-AWEZNQCLSA-N 280.372 0.938 0 40 CCAB COC[C@H](O)CN(C)C(=O)c1cccc(-n2cccn2)c1 83858968 URIKJKKKBDQNIH-CQSZACIVSA-N 289.335 0.952 0 40 CCAB COC(=O)c1ccc(Cn2nc3ccccn3c2=O)o1 73701771 VUWNSFCMMNYADW-UHFFFAOYSA-N 273.248 0.924 0 40 CCAB COC[C@@H](NC(=O)c1cc(F)c(F)cc1F)C(N)=O 89389079 CDYAFHMDQLYGOR-SECBINFHSA-N 276.214 0.334 0 40 CCAB Cc1ccccc1OCCCN(C)C(=O)[C@H]1CNC(=O)N1 89696754 LVGHLZBGLNTVHD-GFCCVEGCSA-N 291.351 0.904 0 40 CCAB CN1CCN(c2cc(NC(=O)c3cnccn3)ncn2)CC1 77196651 PCRBCKKAMLLNOK-UHFFFAOYSA-N 299.338 0.271 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(CN)CN 218011431 NGKLPCXTNQTFRO-MNOVXSKESA-N 254.355 0.101 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCN(CCOC(C)C)CC1 74390051 YCAYWRFMYBYBHE-UHFFFAOYSA-N 280.372 0.901 0 40 CCAB CC(=O)N1CC(C(=O)Nc2ccc(S(C)(=O)=O)cc2)C1 70817677 ZOADRQFJHXHUCU-UHFFFAOYSA-N 296.348 0.507 0 40 CCAB O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CCn1cncn1 261588711 KHQBXIZPAPAXHU-TUAOUCFPSA-N 264.329 0.996 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCC[C@H](O)C1 75156889 WJJXWXCHTYLFPQ-ZJUUUORDSA-N 274.342 0.873 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1ccccn1 44934711 OROJBDRZDKZLQU-LLVKDONJSA-N 297.380 0.626 0 40 CCAB CCCNC(=O)Cn1nnc(-c2ccc(N)cc2)n1 225795273 HMOYWHHLMXCYCC-UHFFFAOYSA-N 260.301 0.449 0 40 CCAB Cc1ccc2c(cnn2CCC(=O)NCC(=O)N(C)C)c1 40769060 CUIYPEKLTHGCFC-UHFFFAOYSA-N 288.351 0.939 0 40 CCAB Cc1nnc(N2CCN(C(=O)c3ccccn3)CC2)n1C 328726900 UTXXVQGDTMFVOP-UHFFFAOYSA-N 286.339 0.481 0 40 CCAB CNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 225768922 DZVZFZHXNRYBHT-UHFFFAOYSA-N 278.359 0.431 0 40 CCAB Cn1cc(C(=O)NCc2cncc3c2CCNC3)cn1 96189509 TUSRYIIPBOHFOV-UHFFFAOYSA-N 271.324 0.391 0 40 CCAB O=C(O)C1CCN(c2cc(-n3cccn3)ncn2)CC1 96517240 FVBWMWUMFHKBHF-UHFFFAOYSA-N 273.296 0.963 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1C(=O)[C@@]1(C)CCCO1 95449502 XIKMUTDQHATEPE-ZWNOBZJWSA-N 254.330 0.635 0 40 CCAB CS(=O)(=O)NCC[C@H]1CN(C2CCC2)Cc2ccnn21 247521136 LOGNSBWAHBSNIN-ZDUSSCGKSA-N 298.412 0.732 0 40 CCAB COc1cccc([C@H]2CNC(=O)[C@H]2C(=O)O)c1OC 256052592 NXYHQUVUEJPJDX-SCZZXKLOSA-N 265.265 0.618 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)c1 257308371 TWMMEOVLCMHBQR-MGPQQGTHSA-N 295.335 0.972 0 40 CCAB CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)CCc1ccccc1 257297539 RHSNHQNFLHDIEA-KGLIPLIRSA-N 289.379 0.412 0 40 CCAB COc1cc(OC)cc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1 257276101 NSJQHEXTBHIPSS-ZIAGYGMSSA-N 294.351 0.451 0 40 CCAB O=C1CC2(CCN(C(=O)[C@@H]3CCOC3)CC2)CN1 91395119 ADSQXYAECPWHAO-SNVBAGLBSA-N 252.314 0.152 0 40 CCAB CC(C)CS(=O)(=O)C1CN(S(=O)(=O)C(C)C)C1 96380220 IJAIUVFARHDFNA-UHFFFAOYSA-N 283.415 0.480 0 40 CCAB CC(C)(C)CCS(=O)(=O)NCC1(S(C)(=O)=O)CC1 390833350 GNPINNUHHAOJER-UHFFFAOYSA-N 297.442 0.919 0 40 CCAB CO[C@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1CC(N)=O 585279622 WGLYPHRCCSHZKI-PELKAZGASA-N 298.289 0.927 0 40 CCAB O=C(O)CC1CCN(C(=O)Cc2ccnnc2)CC1 42750806 GFIKCFOJRZBVGT-UHFFFAOYSA-N 263.297 0.732 0 40 CCAB Cc1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)o1 44718707 BOHFWXKPMDVIFX-SECBINFHSA-N 257.311 0.753 0 40 CCAB CC(C)CC(=O)NCc1noc([C@@H]2CCC(=O)N2)n1 1775964033 OUMVZEUUYAOQCD-QMMMGPOBSA-N 266.301 0.683 0 40 CCAB biogenic,in-vitro COc1cc(OC)cc(C(=O)NCC2(O)CCOCC2)c1 75158050 HQFRHTDDLIDQFB-UHFFFAOYSA-N 295.335 0.975 0 40 CCAB CCc1ccc(C(=O)N2CCOC[C@H]2C(=O)O)o1 88375535 HHVUMKVBFQYDBU-VIFPVBQESA-N 253.254 0.768 0 40 CCAB CCNC(=O)N1CCN(C[C@H](O)c2ccco2)CC1 85466865 WJAJETYNHILORC-NSHDSACASA-N 267.329 0.660 0 40 CCAB O=C1CC[C@@H](C(=O)Nc2cnn([C@@H]3CCOC3)c2)N1 96122984 QJUVPIJMUAHIPE-ZJUUUORDSA-N 264.285 0.062 0 40 CCAB CNC(=O)CSc1nc2c(c(=O)n1C)S[C@@H](C)C2 10615894 LDBQQHCKFGRQIJ-LURJTMIESA-N 285.394 0.655 0 40 CCAB Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)no1 15307894 VFTJOBXCKAGFBS-UHFFFAOYSA-N 273.296 0.735 0 40 CCAB CC(C)[C@H](Cn1nccn1)NS(=O)(=O)c1cnn(C)c1 238859647 KKSNJJWHOZDFIJ-NSHDSACASA-N 298.372 0.015 0 40 CCAB O=C(NCc1ccco1)C(=O)NC[C@H](O)c1ccccc1 3072979 RYHUHZNINKPZFG-ZDUSSCGKSA-N 288.303 0.746 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)CCc3ccc[nH]3)C[C@@H]21 1565543962 LMYRADVYZXXDCU-KBPBESRZSA-N 277.368 0.879 0 40 CCAB N[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)O 44284259 BKFTZFXJLYAYLN-GFCCVEGCSA-N 250.298 0.478 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=N)N)CC2)c1 100770011 PBODYHRFSFGFOD-UHFFFAOYSA-N 296.396 0.503 0 40 CCAB O=C(CCCOc1ccccc1)N1CCN(CCO)CC1 31946010 UJCQOMGUTIXBFW-UHFFFAOYSA-N 292.379 0.982 0 40 CCAB CN1CCN(c2c(NCc3cccnc3)c(=O)c2=O)CC1 101683486 NITYLRNRIXJANA-UHFFFAOYSA-N 286.335 0.042 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)O)cc1 2661397 MSLGKCLYKIHMBJ-UHFFFAOYSA-N 271.294 0.642 0 40 CCAB O=C(c1cnc[nH]1)N1CCN(c2cc(Cl)ncn2)CC1 78997920 LRDLRZBPWDARSC-UHFFFAOYSA-N 292.730 0.816 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1cccnc1 6226017 VAKVJLLBXYLWGR-UHFFFAOYSA-N 250.254 0.097 0 40 CCAB CS(=O)(=O)CC(=O)c1ccc(S(C)(=O)=O)cc1 12336516 YCFVVANKXJSWQY-UHFFFAOYSA-N 276.335 0.317 0 40 CCAB COc1ccc(CNC(=O)N2CCNC(=O)[C@@H]2C)cn1 106523746 RIZMVGQWZRADKC-VIFPVBQESA-N 278.312 0.120 0 40 CCAB CC[C@H]1CN(Cc2noc(C)n2)CCN1C[C@H](C)O 106906756 UPSACEMCCUXQBC-JQWIXIFHSA-N 268.361 0.655 0 40 CCAB CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)[C@H]1CCOC1)C2 108530788 DRAOWSHIYYXVGR-YWPYICTPSA-N 280.368 0.788 0 40 CCAB O=C1O[C@@H]2C[C@@H]1N(C(=O)Cc1noc3ccccc13)C2 101452788 TVWDBUSPRDOEFM-KCJUWKMLSA-N 272.260 0.897 0 40 CCAB O=C1NC(=O)[C@H]2[C@@H]1[C@@H](c1ccco1)NN2Cc1ccccc1 101801561 POQODQPYHFVSQT-BFHYXJOUSA-N 297.314 0.982 0 40 CCAB CC[C@@H](C)[C@@H](CO)NC(=O)C(=O)N[C@H](CO)[C@H](C)CC 2132149 LPWFXIFNLFUAHS-DDHJBXDOSA-N 288.388 0.033 0 40 CCAB CC(C)CNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 28841628 JKQKTBRRTHRADH-UHFFFAOYSA-N 275.308 0.462 0 40 CCAB CC(C)N(CCNC(=O)[C@@H]1CCS(=O)(=O)C1)C(C)C 48311671 SWGYDPQYRGEHKO-GFCCVEGCSA-N 290.429 0.656 0 40 CCAB c1cc2nnnn2nc1NC1CCN(C2CC2)CC1 14327702 IFOJESFQQVQZHM-UHFFFAOYSA-N 259.317 0.558 0 40 CCAB CC(=O)[C@H](C)CC(=O)N1CCC(n2cc(CO)nn2)CC1 19789464 YCGREFZSYOQGPF-SNVBAGLBSA-N 294.355 0.549 0 40 CCAB C[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1 15443294 QLQXMRUTQDUJRB-JTQLQIEISA-N 254.355 0.888 0 40 CCAB O=S(=O)(NC1CNC1)c1ccccc1OC(F)(F)F 90289283 LIDHHMXXWJZSCU-UHFFFAOYSA-N 296.270 0.835 0 40 CCAB COc1cccc(C(=O)NC[C@@](C)(O)C(=O)O)c1 90275591 PNXZVHCFOXLGPC-GFCCVEGCSA-N 253.254 0.261 0 40 CCAB CCN1C[C@H](CN(C)CC(N)=O)Oc2ccccc21 16423447 HQSUJACXIGRXRX-NSHDSACASA-N 263.341 0.691 0 40 CCAB CC(C)CNC(=O)Cn1nnn(-c2ccccc2)c1=O 8251152 KGTQWRAZXUQBOQ-UHFFFAOYSA-N 275.312 0.201 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)C(=O)Nc1cc(C)on1 97001134 XBVSQMMQZOMTSR-QMMMGPOBSA-N 281.268 0.086 0 40 CCAB COc1ccc2nnc(CCC(=O)n3ccnc3)n2n1 94993171 MGQPWAZLDVMQDS-UHFFFAOYSA-N 272.268 0.602 0 40 CCAB C[C@@H](CNC(=O)N1CCN(C2CC2)CC1)N(C)C1CC1 95351229 ZLAYREXAJNUZRQ-LBPRGKRZSA-N 280.416 0.959 0 40 CCAB CCOC[C@H](O)CN1CC[C@H](N(C)Cc2noc(C)n2)C1 95402645 KUPNMBZJRZGVQV-QWHCGFSZSA-N 298.387 0.282 0 40 CCAB COC(=O)[C@@H]1CN(CCc2ccccn2)C[C@@H](C)O1 89496913 WREFYJGMYZENLG-YPMHNXCESA-N 264.325 0.886 0 40 CCAB CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)O 20863044 PFCHOTNHTKDWOE-UHFFFAOYSA-N 253.254 0.325 0 40 CCAB CCn1ccnc1CN1CCN(CCNC(C)=O)CC1 75605648 VVGYFBVVSSKBJT-UHFFFAOYSA-N 279.388 0.157 0 40 CCAB COc1cc2c(cc1/C=C1/NC(=O)N(C)C1=O)OCO2 409193566 GSAMDRAVGSSSRY-FPYGCLRLSA-N 276.248 0.946 0 40 CCAB CN(C)[C@](C(=O)O)(c1ccccc1)[C@H]1CCS(=O)(=O)C1 72210157 CMDOSJWACNQRCU-GXTWGEPZSA-N 297.376 0.963 0 40 CCAB CCCc1c(C(=O)O)cnn1-c1nc(C)cc(=O)[nH]1 70635323 PQRPRTVPEQKDJX-UHFFFAOYSA-N 262.269 0.915 0 40 CCAB CNCC(=O)N1CCC[C@]1(C)c1nc(C)cc(O)n1 72388360 USHCGCRCTAWPFI-CYBMUJFWSA-N 264.329 0.548 0 40 CCAB CNC(=O)c1nc(CC(=O)Nc2ccccc2)no1 32094730 GZBSEXKMOQPLJF-UHFFFAOYSA-N 260.253 0.610 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(CO)CO 218394923 VDWMCMCKOICZOU-MNOVXSKESA-N 274.313 0.307 0 40 CCAB Cc1ccccc1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21 217412509 SBDCJNORBUMVCU-MWLCHTKSSA-N 282.390 0.855 0 40 CCAB Cc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)c1 40168833 KBJFNGBJRJDVJK-WDEREUQCSA-N 266.322 0.690 0 40 CCAB C1CC[C@H]2[C@H](C1)NCCN2CCCN1CCOCC1 225711801 FRFDEVZEFBXLLQ-GJZGRUSLSA-N 267.417 0.925 0 40 CCAB COCCN1C[C@@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2C1=O 96244993 KSPNDIDXMUKMDI-MNOVXSKESA-N 277.324 0.192 0 40 CCAB O=C1CC[C@@H](C(=O)Nc2cnn(C3CCOCC3)c2)N1 96123310 ONMPYYRCPBLIME-NSHDSACASA-N 278.312 0.452 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)COC 242701937 WTTSKPVGLLSZHS-JHJVBQTASA-N 269.366 0.931 0 40 CCAB Cc1cnnn1C[C@@H]1CC[C@@H]2[C@H]1OCCN2CCO 253599250 ONHNEPGXTGKDHL-XQQFMLRXSA-N 266.345 0.058 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(C)C 257336046 YMXRCTNXJGMIIQ-CYBMUJFWSA-N 290.367 0.362 0 40 CCAB CC(=O)N1CCN(C)[C@H](C(=O)Nc2ccc(F)cc2)C1 257312988 UQOGAJZJZGBFDO-ZDUSSCGKSA-N 279.315 0.927 0 40 CCAB CCn1nncc1CN1C(=O)N[C@@H](CC(C)C)C1=O 530199938 UWKQPVYNRAXWHM-JTQLQIEISA-N 265.317 0.765 0 40 CCAB CCN(CC)C[C@H]1CN(C(=O)COC)Cc2ccnn21 585095469 YTUDVYLJBVHCRT-ZDUSSCGKSA-N 280.372 0.755 0 40 CCAB Cc1noc(C)c1CN1Cc2ncn(C)c2C[C@@H]1CO 585094879 RUPHDQAPVVZYKG-LLVKDONJSA-N 276.340 0.944 0 40 CCAB C[C@@H]1CN(C(=O)N[C@H]2CCCCNC2=O)CCO1 44967948 XQBNQVBOTKXVFG-ZJUUUORDSA-N 255.318 0.085 0 40 CCAB COc1ccc(C(=O)N2CC(n3nccn3)C2)cc1 888106931 FAZOGMGZWJBLPP-UHFFFAOYSA-N 258.281 0.984 0 40 CCAB Cn1cccc1C(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21 89756711 DCFXUYUYGYJVKV-QWRGUYRKSA-N 261.325 0.908 0 40 CCAB O=C1OCC[C@H]1N1CCO[C@H](c2nccs2)C1 97199760 CQOPLYMQEQKQOH-BDAKNGLRSA-N 254.311 0.832 0 40 CCAB CCOCC(=O)Nc1c(C)nc2ccccn2c1=O 9616802 BRXQEIKWDICHAU-UHFFFAOYSA-N 261.281 0.978 0 40 CCAB CCOC(=O)c1cnc(C(F)(F)F)nc1NN 2567031 YINANUGXXFVGSM-UHFFFAOYSA-N 250.180 0.958 0 40 CCAB CO[C@@H]1COC[C@@H](CNCc2ccncc2C)[C@@H]1O 643585347 BDJNBXRCWONGIH-MCIONIFRSA-N 266.341 0.502 0 40 CCAB CCNC(=O)CC[C@@H](N)C(=O)OCc1ccccc1 390764494 HEEBGKAGOLAWMS-GFCCVEGCSA-N 264.325 0.973 0 40 CCAB COc1cnc(N2CCN(S(=O)(=O)C3CC3)CC2)nc1 1259274710 YLKIOFZYZHAZSI-UHFFFAOYSA-N 298.368 0.099 0 40 CCAB CCc1nccn1CC1CN(c2cc(=O)n(C)cn2)C1 2087122274 PTMQIOJMVUKUEC-UHFFFAOYSA-N 273.340 0.676 0 40 CCAB COc1cnc(O[C@@H]2CCN(c3ncccn3)C2)nc1 2086884316 AWLFWXOOBJXZIE-SNVBAGLBSA-N 273.296 0.933 0 40 CCAB COc1ccc(NC(=O)CN[C@@H]2CCS(=O)(=O)C2)cc1 20038633 KLJYNNJZKNYZKY-LLVKDONJSA-N 298.364 0.410 0 40 CCAB C[C@H](C(=O)N1CCCC[C@@H]1C(=O)O)n1cncn1 20258909 HGZVCSKNKZNFBY-RKDXNWHRSA-N 252.274 0.305 0 40 CCAB C[C@H]1CN(C(=O)CN2CCSC2=O)C[C@H](C)O1 40468981 UBOFPSFQHSJCRQ-IUCAKERBSA-N 258.343 0.791 0 40 CCAB CCCCCCNC(C)=C1C(=O)NC(=O)NC1=O 101089946 WBJZONPTBYNVGO-UHFFFAOYSA-N 253.302 0.796 0 40 CCAB O=C(CN1CCC(O)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 32664929 GXMGCWKDLWKWOR-UHFFFAOYSA-N 290.323 0.251 0 40 CCAB COCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O 52784130 PYHBEFNUFXQPOV-JTQLQIEISA-N 295.291 0.677 0 40 CCAB CNC(=O)[C@@H](CC(C)C)NC(=O)CCn1cccn1 69519669 BCJPFEOORXWSEX-LLVKDONJSA-N 266.345 0.550 0 40 CCAB Cc1n[nH]c([C@@H]2CN(Cc3noc(C4CC4)n3)CCO2)n1 76047927 WSBRRLUTHXWEPK-JTQLQIEISA-N 290.327 0.947 0 40 CCAB COC(=O)C1=[N+]([O-])c2ccccc2[C@H]1[C@@H](O)C(=O)OC 1590404 CAIXDWSEGYEVLC-MWLCHTKSSA-N 279.248 0.074 0 40 CCAB CC(C)[C@@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)O 37374959 VFSPGNQYZAELRA-MNOVXSKESA-N 251.282 0.945 0 40 CCAB Cc1cnc(C(=O)NC2CCN(C(=O)C3CC3)CC2)cn1 22902089 MRVPEWYOTZZWIQ-UHFFFAOYSA-N 288.351 0.916 0 40 CCAB Cc1ccc(CNC(=O)C(=O)NCCCCCO)cc1 8372433 IOKWAFGHLSOEIF-UHFFFAOYSA-N 278.352 0.890 0 40 CCAB CC(C)N1C(=O)C[C@@H](NC(=O)c2cccn2C)C1=O 102693402 URYWMZLYNOZSDZ-SECBINFHSA-N 263.297 0.291 0 40 CCAB Cc1ccc(N2CCN(C(=O)c3ncccn3)CC2)nn1 56906819 KCFKYVWUVCGQDM-UHFFFAOYSA-N 284.323 0.537 0 40 CCAB CNC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 113956612 SKQLERIZLXUHKM-ZETCQYMHSA-N 292.307 0.865 0 40 CCAB CN(C)[C@@H](CNc1ccc2nnnn2n1)c1ccco1 58263924 SFQHXYFUBKOXGS-VIFPVBQESA-N 273.300 0.827 0 40 CCAB C[C@H](NC(=O)C1=NN(C)C(=O)CC1)[C@@H]1CCCO1 27883146 SKIRSUOWJXIZPZ-WPRPVWTQSA-N 253.302 0.278 0 40 CCAB COCCCNCCn1cnc2c(N)ncnc21 2445240 MRICYUQVBIGGOL-UHFFFAOYSA-N 250.306 0.035 0 40 CCAB COc1ccccc1S(=O)(=O)N1CCCNCC1 36983627 DVERXMMVRDFNKJ-UHFFFAOYSA-N 270.354 0.679 0 40 CCAB O=C1CSCN1CC(=O)N1CCC[C@@H](n2ccnc2)C1 69815094 GLYBZXVSKCUUCU-LLVKDONJSA-N 294.380 0.580 0 40 CCAB Cc1ccc(N(CC(N)=O)[C@H]2SC(=O)N(C)C2=O)cc1 4092113 YJCCENGRSFDZIM-LBPRGKRZSA-N 293.348 0.938 0 40 CCAB O=C(NCCCN1CCCC1=O)c1ccc2[nH]nnc2c1 65429116 IRCGAFQLVPKTKO-UHFFFAOYSA-N 287.323 0.700 0 40 CCAB Cn1c(SCC(=O)N2CCCC2=O)nnc1C1CC1 9154282 KBAVSIFODGLROB-UHFFFAOYSA-N 280.353 0.934 0 40 CCAB CN1C(=O)C(CC(=O)c2ccccc2)C(=O)N(C)C1=O 4728859 DEKKPLHZWJWNIB-UHFFFAOYSA-N 274.276 0.926 0 40 CCAB O=S1(=O)CC[C@H](NC(=S)Nc2nccs2)C1 5753460 FQZIMIMKEHUCPU-LURJTMIESA-N 277.396 0.617 0 40 CCAB C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(N)=O 5706106 UFVSCACOQCYDEO-RYEJSQLPSA-N 263.249 0.846 0 40 CCAB CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O 68062995 JVVNYKFSTHMDDT-UHFFFAOYSA-N 272.326 1.000 0 40 CCAB Cn1nccc1C(=O)NCC(=O)N1CCCCC1 63541640 XCGJKCSBKTYPPC-UHFFFAOYSA-N 250.302 0.162 0 40 CCAB NC(=O)NC(=O)CCCN1CCO[C@H](c2nccs2)C1 97200098 MWWLNAAJRSJXHW-VIFPVBQESA-N 298.368 0.492 0 40 CCAB CN(C)S(=O)(=O)NCc1ccnc(-n2cccn2)c1 72277284 ZDQIPGZZXIOOIC-UHFFFAOYSA-N 281.341 0.163 0 40 CCAB CCc1nc([C@H]2CCCN2C(=O)CCn2cncn2)no1 72299258 NKFKYIYEPVAHIL-SNVBAGLBSA-N 290.327 0.977 0 40 CCAB NC[C@@H]1CN(C(=O)Cc2ccc(F)c(F)c2)CCO1 95045441 XRGPZAXZQTZRGB-SNVBAGLBSA-N 270.279 0.693 0 40 CCAB C[C@H](C(=O)NCCN1CCN(C)CC1)N1CCCCC1 23092676 WHCCBPACDDKOPI-CQSZACIVSA-N 282.432 0.224 0 40 CCAB Cc1cc(CN(C)C(=O)CSCC(N)=O)no1 42400885 XRWWQBNOSSWHFN-UHFFFAOYSA-N 257.315 0.160 0 40 CCAB CN(C)C(=O)N1CC2(C1)OCC[C@H]2CCN1CCCC1=O 306136199 PMLGGHOWBFMFGW-GFCCVEGCSA-N 295.383 0.771 0 40 CCAB CCOC[C@]1(C(N)=S)CC[C@H](S(C)(=O)=O)C1 217941693 YNNRYNCZXLRKNJ-WPRPVWTQSA-N 265.400 0.893 0 40 CCAB Cc1nnsc1C(=O)N[C@@](C)(C(=O)O)C1CC1 36946979 QFJZMSYJIQORKN-SNVBAGLBSA-N 255.299 0.830 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)[C@H](C)n1cncn1)C2 72278975 UQHARHJORZDZAT-QWRGUYRKSA-N 274.328 0.475 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CO 218463552 GFONSLHUPCCHSF-WOPDTQHZSA-N 289.784 0.930 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(CCO)CC1 47916032 FLEJIURJXMPQJF-ZIAGYGMSSA-N 283.416 0.291 0 40 CCAB O[C@H]1CCN(c2ncncc2I)C1 85467504 HOCGPNJKSHOBIE-LURJTMIESA-N 291.092 0.652 0 40 CCAB CC(C)CN1CC[C@@H](C(=O)N2CCNC(=O)[C@@H]2C)C1 89919856 QRRHDYBAQNQLGN-NWDGAFQWSA-N 267.373 0.311 0 40 CCAB NC[C@H]1COCc2c(-c3ccc4c(c3)OCO4)nnn2C1 96199412 KFTWBMVMZHDPKV-SECBINFHSA-N 288.307 0.779 0 40 CCAB CC(=O)N1CCN(CC2CC2)C[C@]2(CC(=O)N(C)C2)C1 96036044 YCXCLTQHIHDXAR-OAHLLOKOSA-N 279.384 0.409 0 40 CCAB COC[C@H]1CN(Cc2cnn(C)c2)Cc2nn(C)cc21 96060355 JFGDAZBPWCLDJI-GFCCVEGCSA-N 275.356 0.899 0 40 CCAB Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cn1 257271734 MZPGABZURNLVPT-ZIAGYGMSSA-N 275.352 0.671 0 40 CCAB COC[C@@H](O)CN1CCCC[C@H](N2CCN(C)CC2)C1 182901568 FLOHYDCWSPRKIA-GJZGRUSLSA-N 285.432 0.096 0 40 CCAB CC(=O)N1CCN(Cc2cccc(F)c2)C[C@@H]1C(N)=O 257208394 BLZXOEVINVUVPJ-CYBMUJFWSA-N 279.315 0.344 0 40 CCAB CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O 252013417 UKHJYNJLXQXFTI-KYLSFTOHSA-N 268.309 0.685 0 40 CCAB biogenic,in-vitro Cc1cn(C)c([C@H]2CCN(C(=O)CN3CCOCC3)C2)n1 257259273 KXPIEWOZVYSIGE-ZDUSSCGKSA-N 292.383 0.377 0 40 CCAB CCc1noc(CCC(=O)N2C[C@H]3C[C@H](O)C[C@H]3C2)n1 257230912 GEMJYIHAUAZTGV-URLYPYJESA-N 279.340 0.794 0 40 CCAB CC(C)OCCCNC(=O)C(=O)NCCc1ccccn1 298128258 XGQYBOKJDLLKQL-UHFFFAOYSA-N 293.367 0.672 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cccn1C 585276881 SKVUFUHGUAGBMC-HNNXBMFYSA-N 293.367 0.782 0 40 CCAB Cn1ncnc1CN1CCC[C@@H]1C(=O)N1CCSCC1 71924086 YNDMWKCLZJYMTB-LLVKDONJSA-N 295.412 0.355 0 40 CCAB C[C@H](Nc1cccc2c1OCCO2)C(=O)NC(N)=O 48642062 IUJOBIISYWLLIV-ZETCQYMHSA-N 265.269 0.453 0 40 CCAB COC(=O)/C=C/CC[C@H](OC(C)=O)[C@H](O)COC(C)=O 91251961 VQFPUCUDELLIPL-BAEOLTKYSA-N 288.296 0.352 0 40 CCAB C[C@H]1[C@@H](C)N(C(=O)NC2CCC2)CCS1(=O)=O 96413096 LJSTYVDURHBEFB-BDAKNGLRSA-N 260.359 0.756 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)c1scnc1C1CC1 1548338119 ADKAAXLNCUDIDD-RKDXNWHRSA-N 267.354 0.737 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccccc2OC)C1=O 5006466 XIHQRNLMDLFYRG-JXMROGBWSA-N 290.275 0.761 0 40 CCAB Cn1c(=O)c2c(nc(OC3CCCCC3)n2C)n(C)c1=O 16968546 KZMRBRRFMCZCLZ-UHFFFAOYSA-N 292.339 0.682 0 40 CCAB O=c1[nH]ncc2c1Sc1cn[nH]c(=O)c1S2 17003013 PJDYCMFGNTUVHP-UHFFFAOYSA-N 252.280 0.469 0 40 CCAB COCCN1C[C@H](c2cc(=O)[nH]c(NC(C)C)n2)CC1=O 19450230 JQTLLKRUOXFESP-SNVBAGLBSA-N 294.355 0.553 0 40 CCAB Cn1cc(C(=O)NC[C@@H](O)C2CCCCC2)nn1 206708681 SBBUXIRZVMSIPJ-LLVKDONJSA-N 252.318 0.486 0 40 CCAB CC[C@@H](C)NC(=O)CN1C(=O)NC2(CCCC2)C1=O 4548003 LLKMBQKBYDMSBZ-SECBINFHSA-N 267.329 0.766 0 40 CCAB N=c1[nH]c([C@H]2CCCN2C(=O)CO)c2sccn12 2037838447 HKTVZPOOINCADX-SSDOTTSWSA-N 266.326 0.464 0 40 CCAB CSCC[C@H](O)CNS(=O)(=O)CCC(F)(F)F 1775967503 UTJMAISFOUPPAT-ZETCQYMHSA-N 295.348 0.972 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)/C=C/c2ccco2)CC1 36709811 JIXZFBXBLICOLN-SNAWJCMRSA-N 284.337 0.397 0 40 CCAB O=C(O)CCCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 20200915 PGVHXLPRDWNVDV-JTQLQIEISA-N 282.340 0.759 0 40 CCAB COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCOCC1 20573652 KPKYWGLCWBAPPW-UHFFFAOYSA-N 290.319 0.557 0 40 CCAB N[C@@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1 41028698 RTRDFRYHDCMSDX-MFKMUULPSA-N 262.309 0.776 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@@H](N(C)C)C2)n(C)n1 78642914 ZCDBPNYWKLUNAR-GFCCVEGCSA-N 279.388 0.693 0 40 CCAB Cc1cc(NC(=O)Cn2cnnn2)ncc1Br 79015657 YRQDPJAJPWKFLR-UHFFFAOYSA-N 297.116 0.778 0 40 CCAB COCCn1c(C)nnc1SCC(=O)N1CCCC1 4877117 AVQXVCOHOBVDCL-UHFFFAOYSA-N 284.385 0.947 0 40 CCAB CCOCC(=O)N1CCC[C@]2(CCNC2=O)CC1 108527629 ONIDHKPQIOQLGQ-ZDUSSCGKSA-N 254.330 0.542 0 40 CCAB CCOC(=O)N(C)CC(=O)N1C[C@H](C)O[C@@H](C)C1 47704930 ZZCAEOWXSXQMGG-UWVGGRQHSA-N 258.318 0.711 0 40 CCAB CN1CCN(C(=O)CN2CCCCCCC2=O)CC1 47704440 IIEHWMKPLADCRL-UHFFFAOYSA-N 267.373 0.553 0 40 CCAB O=C(CN1CCN(CCO)CC1)NC1CCCCCC1 47916003 SZBIDABTEHTGEJ-UHFFFAOYSA-N 283.416 0.435 0 40 CCAB CNC(=O)C[C@@H]1COC[C@H]2CN(c3ccc(C)nn3)C[C@@H]12 107714129 ICYJRMPUJMGPHY-UPJWGTAASA-N 290.367 0.620 0 40 CCAB Cn1c(=O)c(C2=NNC(=O)C2)c(O)c2ccccc21 100353721 OPVBBHUQMJUTKV-UHFFFAOYSA-N 257.249 0.468 0 40 CCAB Cc1ccccc1-c1noc(=O)n1Cc1nc(N)nc(N)n1 58283319 CZHOZUNHSBPBNO-UHFFFAOYSA-N 299.294 0.209 0 40 CCAB Cn1cc(C(=O)NCCCO)c(=O)c2ccccc21 22234106 BPVWFVWWMQLTBH-UHFFFAOYSA-N 260.293 0.651 0 40 CCAB c1cnc(NCCNCc2cnc3ccnn3c2)nc1 58343351 PDCFRXORHHHERU-UHFFFAOYSA-N 269.312 0.721 0 40 CCAB O=C(NCc1cc[nH]n1)NC[C@@H](O)c1ccccc1 48272912 FRWKIDKVOLMHKY-GFCCVEGCSA-N 260.297 0.943 0 40 CCAB O=C1OCC[C@@H]1OC(=O)[C@H]1COc2ccccc2O1 3317659 SHKSFKYRGGKUTN-WDEREUQCSA-N 264.233 0.685 0 40 CCAB O=C1C=C(Nc2cccc(Cl)c2)C(=O)N1CCO 11613096 JIJOLADFIMAPEY-UHFFFAOYSA-N 266.684 0.997 0 40 CCAB CN(C(=O)Cn1cnnn1)c1nc2ccccc2s1 12757015 IWJBKJNRCMLMIV-UHFFFAOYSA-N 274.309 0.946 0 40 CCAB C[C@@H]1C[C@H](N2CCN(C(=O)c3ccco3)CC2)C(=O)O1 48425074 OXMONZRJBLKCCO-MNOVXSKESA-N 278.308 0.741 0 40 CCAB CCCNS(=O)(=O)c1cccc(-n2cnnn2)c1 49392843 AZJZOHPSHZUUNH-UHFFFAOYSA-N 267.314 0.351 0 40 CCAB COCCN(CC(N)=O)C(=O)Cc1ccc(F)cc1 65609423 QXFWTXUZBXXRIN-UHFFFAOYSA-N 268.288 0.329 0 40 CCAB COc1ccnc(N2CCN(C(=O)c3cc[nH]n3)CC2)n1 65611409 KPZUUTVYBDVDFU-UHFFFAOYSA-N 288.311 0.171 0 40 CCAB COC(=O)N1CCCN([C@H](C)C(=O)NC(C)C)CC1 68819250 FEQJIVSKMOHAQR-LLVKDONJSA-N 271.361 0.674 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)c2cc(Cl)c[nH]2)CCO1 91293043 LKAPALLXNURHCY-QMMMGPOBSA-N 272.688 0.984 0 40 CCAB CCn1cc(CN2CCCN(C(=O)COC)CC2)cn1 69459881 KQNCFFLVMXYQAZ-UHFFFAOYSA-N 280.372 0.584 0 40 CCAB O=C(CCNC(=O)c1ccc(=O)[nH]c1)Nc1ccncc1 69594463 BIYNXBKKQOOWKQ-UHFFFAOYSA-N 286.291 0.529 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN([C@@H]2CCOC2=O)CC1 69629940 IPALHIWSELUFHC-VXGBXAGGSA-N 270.373 0.327 0 40 CCAB O=C(C[C@H]1NC(=O)NC1=O)N[C@H]1CCCc2occc21 97740510 WZPFDHGHKWETLW-DTWKUNHWSA-N 277.280 0.371 0 40 CCAB COC[C@@H](O)CN1CC[C@H](N(C)Cc2ncc(C)o2)C1 95402660 WIWRIQWQDCHJAS-STQMWFEESA-N 283.372 0.496 0 40 CCAB CCNc1ncc(CNCCCN2CCOCC2)cn1 62718425 QTZFQDMGPXKPDI-UHFFFAOYSA-N 279.388 0.720 0 40 CCAB CCNC(=O)N1CCN(CCn2nc(C)cc2C)CC1 75156488 AIBMXHBYBCHNBH-UHFFFAOYSA-N 279.388 0.847 0 40 CCAB Cc1ccc(N2CCO[C@](C)(C(=O)N(C)C)C2)nn1 72381131 OLPSTCYCRGKMOW-ZDUSSCGKSA-N 264.329 0.469 0 40 CCAB CN1CCN(C(=O)[C@@H]2CCCN(c3cccnn3)C2)CC1 72366363 NCMXWZHAMXXFOP-CYBMUJFWSA-N 289.383 0.467 0 40 CCAB COC(=O)c1ccc(Cn2cnnc2[S@@](C)=O)cc1 78995780 LFQOTKQIPKKYGU-IBGZPJMESA-N 279.321 0.850 0 40 CCAB CC1(C)O[C@@H]2[C@@H](NO)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]2O1 38816105 FLWZKKRGBHCGBS-ZJDVBMNYSA-N 275.301 0.362 0 40 CCAB COCc1nc(N2CCOCC2)ncc1C(=O)NC1CC1 72265520 PVNRNXRNIHSCDX-UHFFFAOYSA-N 292.339 0.352 0 40 CCAB COC(=O)[C@@H]1C[C@@H](C(=O)OC)N1Cc1ccccc1 34337181 COJVYCMOVXNWAM-RYUDHWBXSA-N 263.293 0.976 0 40 CCAB CN1CCN(c2ncc(NC(=O)c3ccccn3)cn2)CC1 75161865 DHXBDCPMBWKBSN-UHFFFAOYSA-N 298.350 0.876 0 40 CCAB CN1CCN(c2ncc(NC(=O)c3cccnc3)cn2)CC1 224255602 PWRHBYBJGSCIAS-UHFFFAOYSA-N 298.350 0.876 0 40 CCAB C[C@H](N)C(=O)N(C)C[C@@H]1COc2ccccc2O1 40430990 XQIBWCZWRWKIIB-VHSXEESVSA-N 250.298 0.632 0 40 CCAB Nn1cnc2c(cnn2-c2ccc(F)c(F)c2)c1=O 85397928 JELOKRJCCUKQST-UHFFFAOYSA-N 263.207 0.574 0 40 CCAB O=C(O)C1CCN(c2cc(-n3ccnc3)ncn2)CC1 96024189 HQQSEEMRXRVUHF-UHFFFAOYSA-N 273.296 0.963 0 40 CCAB COC(=O)c1cc(N)ccc1N1CCOCC1=O 143788585 YFEPNIMJAIEPIF-UHFFFAOYSA-N 250.254 0.419 0 40 CCAB CCc1nnc2n1C[C@H](NC(=O)c1cnsn1)CC2 97199145 YXROHYAEZCNCHS-SSDOTTSWSA-N 278.341 0.437 0 40 CCAB C[C@H]1CCC[C@@H](C)N1C(=O)N1CCn2c(nn(C)c2=O)C1 95460034 FUIOJXUQCPNYJV-PHIMTYICSA-N 293.371 0.780 0 40 CCAB CC(C)c1noc(CCC(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)n1 257293996 QRZMWRDLXQSTPW-KBVBSXBZSA-N 283.328 0.126 0 40 CCAB COCC[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)O 52783878 FZYNPZAFCLJKQY-ZYHUDNBSSA-N 279.292 0.596 0 40 CCAB CN(C)C(=O)[C@@H]1CCN(C(=O)c2cncs2)C1 257270272 MTLYAQLBGMVCKY-MRVPVSSYSA-N 253.327 0.693 0 40 CCAB C[C@@H]1CC[C@H](CCC(=O)N2CCC(O)(C(=O)O)CC2)O1 262738098 IYGQNQARWSKTTQ-GHMZBOCLSA-N 285.340 0.772 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)c3ccnn3C)CC[C@@H]2C1 585108031 XJLDMAYSIXGIMU-TZMCWYRMSA-N 292.383 0.603 0 40 CCAB CN1C[C@@H](CO)CC12CN(C(=O)c1ccco1)C2 585093782 FWMBJCKJIPRPOJ-JTQLQIEISA-N 250.298 0.418 0 40 CCAB CS(=O)(=O)c1ccc(OCCNC(=O)NC2CC2)cc1 69877166 ALIDGTCJKJAPMV-UHFFFAOYSA-N 298.364 0.931 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)c2ccc(C(=O)O)s2)C1 35185735 PKRANASQVNQEQO-ZETCQYMHSA-N 282.321 0.784 0 40 CCAB C[C@H](Cc1cccs1)NC(=O)CN1C(=O)CCC1=O 38565773 XGXUWPBOGCSDEV-SECBINFHSA-N 280.349 0.944 0 40 CCAB COc1ccnc(N2CCN(c3nnc(C)s3)CC2)n1 77489609 BTHLDUNRXWSWDL-UHFFFAOYSA-N 292.368 0.972 0 40 CCAB Cc1cc(C(=O)N2CC[C@H](n3ccnn3)C2)n(C)n1 585321109 GTYXIBVZMCKEPO-JTQLQIEISA-N 260.301 0.407 0 40 CCAB CN1CCN(C(=O)c2cccc(N)n2)C(C)(C)C1=O 94867255 FVECSOVAJWDXSJ-UHFFFAOYSA-N 262.313 0.357 0 40 CCAB O=C(O)/C=C\C(=O)Nc1ccc(C(=O)O)c(O)c1 4887146 ZTKZRWROSKMXNU-ARJAWSKDSA-N 251.194 0.670 0 40 CCAB CCCCn1c(C(=O)O)cc2c(=O)n(C)c(=O)n(C)c21 19943979 BNYMWSXPQWZYCB-UHFFFAOYSA-N 279.296 0.537 0 40 CCAB O=C(NCc1ccncc1)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 104195909 SADJDRDGZDWLOM-KKOKHZNYSA-N 276.292 0.576 0 40 CCAB Cc1cc(C)cc(OCC(=O)Nc2nnn(C)n2)c1 558094 CUWWMYFGBGUTAH-UHFFFAOYSA-N 261.285 0.844 0 40 CCAB O=C(OCc1cc(=O)n2ccsc2n1)C1=COCCO1 3542717 CZTSHQQMSJNLPZ-UHFFFAOYSA-N 294.288 0.687 0 40 CCAB CCN=c1ccnc(N2CCN(c3nccnc3C)CC2)[nH]1 1889085213 DMWAIRDPPTVCOH-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2)cc1F 37032616 QQKKFUSTCATNRR-PEXQALLHSA-N 282.315 0.734 0 40 CCAB O=C(O)[C@H]1CCCN(C(=O)CCn2ccccc2=O)C1 37436493 GLDDHDDKYVZVLD-NSHDSACASA-N 278.308 0.562 0 40 CCAB CCS(=O)(=O)NCCN1CCN(c2ccccc2)CC1 38587835 YTYPFIBZICNTOO-UHFFFAOYSA-N 297.424 0.748 0 40 CCAB CCN1CCN(CC(=O)Nc2ccc(C)cc2)C(=O)C1=O 4326251 FMLFXHVLCMNOLM-UHFFFAOYSA-N 289.335 0.624 0 40 CCAB COc1ccc(NC(=O)NC[C@@]2(O)CCOC2)c(OC)c1 269953772 HAKVPBULLFPYPR-AWEZNQCLSA-N 296.323 0.977 0 40 CCAB CC1(C)O[C@@H]2O[C@H](C(=O)O)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 13633274 HDDAMQVWECBJLO-FVAYPZGXSA-N 274.269 0.468 0 40 CCAB NC(=O)c1ncn2c1CC[C@@H](C(=O)NC1CCCC1)C2 2055717915 FUUDQNZLPKZTAM-SECBINFHSA-N 276.340 0.603 0 40 CCAB COc1ccc(OCCN2CCN(CCO)CC2)cc1 40460802 SITZPHODMLHUPV-UHFFFAOYSA-N 280.368 0.684 0 40 CCAB CCn1nnnc1SCC(=O)Nc1nnc(C(C)C)o1 32832047 JWPDHFPEKXPNAH-UHFFFAOYSA-N 297.344 0.930 0 40 CCAB Nn1cnnc1SCC(=O)Nc1cccc(F)c1 415230 XXMRDFHSAQHTRI-UHFFFAOYSA-N 267.289 0.862 0 40 CCAB CCn1nnc(NC(=S)NC(=O)C(C)(C)C)n1 558348 FAVWHMLSYWBSFN-UHFFFAOYSA-N 256.335 0.552 0 40 CCAB Cc1cnn(C[C@H](C)N[C@@H](C)C(=O)N2CCOCC2)c1 69560793 DCVYTXFZWYCKOV-STQMWFEESA-N 280.372 0.417 0 40 CCAB O=S(=O)(NC[C@H]1CCCN1)c1cccc(F)c1 53254950 VXQMFSGZJJNIJZ-SNVBAGLBSA-N 258.318 0.856 0 40 CCAB CCOCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 4498368 CPVGQRSJGBUOJP-UHFFFAOYSA-N 294.307 0.897 0 40 CCAB OC[C@@H]1O[C@@H](n2c(=S)[nH]c3ccccc32)[C@@H](O)[C@@H]1O 4823951 OXGXCRSYEUEDAE-ZRUFSTJUSA-N 282.321 0.310 0 40 CCAB Cc1cc(C(=O)N[C@H](C)CN2CCOCC2)no1 46888944 RBLVAVNFKGAOQT-SECBINFHSA-N 253.302 0.434 0 40 CCAB Cn1c(=O)n(CC(=O)NCC2CC2)c2ccccc21 23175060 OEHMROGTACNHJK-UHFFFAOYSA-N 259.309 0.866 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)[C@@H]2CC=CCC2)n1 12482010 DBKSCTMIKTXVBC-SECBINFHSA-N 277.328 0.919 0 40 CCAB CCCc1cc(C(=O)NCCN2CCOCC2)[nH]n1 47629899 HUIRQGVCPZWBPL-UHFFFAOYSA-N 266.345 0.424 0 40 CCAB COCCCNc1c(NCc2ccco2)c(=O)c1=O 101660730 JDCTZQQNFMFPQB-UHFFFAOYSA-N 264.281 0.936 0 40 CCAB CS(=O)(=O)N1CCN(CCc2cccs2)CC1 33893120 WSDCCNRXNGOKPV-UHFFFAOYSA-N 274.411 0.868 0 40 CCAB COC(=O)c1cc(C)ccc1NCC(=O)N1CCNC1=O 55865644 QQAVSNDTXWOYCN-UHFFFAOYSA-N 291.307 0.745 0 40 CCAB COc1ccc(OC)c2c1CC[C@@]1(C2)NC(=O)NC1=O 1580581 BNOOVOFFZQZCBW-AWEZNQCLSA-N 276.292 0.771 0 40 CCAB Cc1nc2n(n1)[C@@H](c1ccncc1)C=C(C(=O)O)N2 102334122 AGXYHCMYHXJIQN-SNVBAGLBSA-N 257.253 0.965 0 40 CCAB O=C(Cn1nc2c3ccccc3ncn2c1=O)NC1CC1 57467175 DKBLFBWCUBJOPA-UHFFFAOYSA-N 283.291 0.323 0 40 CCAB CC[C@@H]1CN(C(=O)NC[C@@H]2CCCO2)CCN1C[C@H](C)O 108163215 XSMIJWXVVGJOAI-MJBXVCDLSA-N 299.415 0.652 0 40 CCAB CN(C)CCNc1c(NC[C@H]2C[C@@H]3C=C[C@H]2C3)c(=O)c1=O 101693612 UREDDCQWJKVPRD-GRYCIOLGSA-N 289.379 0.880 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ncccc1O 28838315 ZNMHXCGJZJPWNL-UHFFFAOYSA-N 290.279 0.044 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@@H]1CC(=O)N(CC2CC2)C1 46113235 FSLLUKWAYBEGGK-NEPJUHHUSA-N 266.341 0.540 0 40 CCAB O=C(NC[C@H](O)c1ccccc1)C(=O)Nc1ccncc1 13690486 QSAXNWNBAMMNQX-ZDUSSCGKSA-N 285.303 0.870 0 40 CCAB O=C(O)CCNC(=O)Cc1n[nH]c(=O)c2ccccc12 13654177 RRRLBRGPPGQPKF-UHFFFAOYSA-N 275.264 0.057 0 40 CCAB Nc1nnc(N2CCN(c3ccccn3)CC2)s1 6062857 PAMGBFMHWRBCPC-UHFFFAOYSA-N 262.342 0.842 0 40 CCAB O=C(c1ccc(F)cc1)N1CCN(CCO)CC1 19597504 SNOHJHZYBSARMD-UHFFFAOYSA-N 252.289 0.576 0 40 CCAB CC(C)CC(=O)N[C@@]1(C(F)(F)F)N=C(O)N(C)C1=O 9531639 VYPAPCJGSLJHEU-SECBINFHSA-N 281.234 0.793 0 40 CCAB O=C(CSc1nnnn1C1CC1)N(CCO)CC1CC1 84136823 KJDQILXRUNWWSD-UHFFFAOYSA-N 297.384 0.331 0 40 CCAB CC(C)(C)CCN1CCN([C@H]2CCNC2=O)CC1 84169801 GEYDMLPQHFLYEM-LBPRGKRZSA-N 253.390 0.929 0 40 CCAB CCCCS(=O)(=O)N1CCN(C[C@H](O)C2CC2)CC1 85467007 MQVAVAHGIKDYLM-ZDUSSCGKSA-N 290.429 0.505 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCc1cccc(C)c1 408708180 VORZOXVNSXARKW-GFCCVEGCSA-N 264.325 0.498 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@H]1CCS(=O)(=O)C1 62631825 APZJAANTVLAXKJ-VIFPVBQESA-N 272.326 0.137 0 40 CCAB CC1(C)O[C@H]2O[C@H](CN3CCCCC3)[C@H](O)[C@H]2O1 34781530 KRAQLAQMAHCTHG-WRWGMCAJSA-N 257.330 0.710 0 40 CCAB O=C(O)CCn1ccc2c(cnc3ccnn32)c1=O 33893941 XINBZAXMWMUCFK-UHFFFAOYSA-N 258.237 0.519 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 218540326 URMSPROJNFYYJP-JHJVBQTASA-N 268.382 0.416 0 40 CCAB COc1ccc2c(c1OC)[C@H]1CN(C)C[C@]1(C(=O)O)NC2 217674530 KEULVJXPNSHRRC-BMIGLBTASA-N 292.335 0.659 0 40 CCAB Cc1nn(C)c2cn([C@@H](C)C(=O)NC[C@H]3CCCO3)nc12 41124255 GUTMHDZJQSBHMD-WDEREUQCSA-N 291.355 0.934 0 40 CCAB O=C(NCCn1nnc2ccccc2c1=O)c1cnccn1 225797267 AECHGFMYSFXDJV-UHFFFAOYSA-N 296.290 0.012 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccccc1O 226347123 JPAZEDWWVPYSIR-WYUUTHIRSA-N 275.260 0.985 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1n[nH]c2c1CCCCC2 96231530 OEUQCZDLOSBMAK-VIFPVBQESA-N 297.380 0.596 0 40 CCAB Cc1nc(=NC(=O)[C@H](C)OC[C@@H]2CCCO2)s[nH]1 332283722 FWUVKWILBNGYBH-CBAPKCEASA-N 271.342 0.791 0 40 CCAB OCCN1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21 96250109 IFKVWHPOBKNRLY-JHJVBQTASA-N 279.340 0.327 0 40 CCAB O=C(NC1CCCC1)C1=NO[C@]2(CCCNC2)C1 96268878 ICJRHFWOZPZBLA-CYBMUJFWSA-N 251.330 0.944 0 40 CCAB O=C(O)CC[C@H](C(=O)O)n1cc(C(=O)O)ccc1=O 257286273 PKYQULMOIBMQER-SSDOTTSWSA-N 269.209 0.037 0 40 CCAB O=S1(=O)CC[C@@H](N[C@@H]2Nc3ccccc3NO2)C1 575421382 PLLTVARLFYZLEN-LDYMZIIASA-N 269.326 0.516 0 40 CCAB Cc1cnc([C@H]2COCCN2C(=O)Cn2cccn2)[nH]1 585181450 HFAIGOOOSXBVKZ-LLVKDONJSA-N 275.312 0.515 0 40 CCAB CNCC(=O)N1CCC[C@](O)(COc2ccc(C)cc2)C1 585268949 FIVANSBVCKWYMW-MRXNPFEDSA-N 292.379 0.947 0 40 CCAB NC(=O)CCN1CC[C@@](O)(COc2ccc(F)cc2)C1 585269558 YUMOTCQNOPHVEI-AWEZNQCLSA-N 282.315 0.517 0 40 CCAB Cc1ncc([C@@H](N)[C@@H](C(=O)O)C(=O)OC(C)(C)C)[nH]1 675082508 ZTYWXOWALXIOBA-DTWKUNHWSA-N 269.301 0.760 0 40 CCAB CCN1C(=O)N(Cc2nccn2C)C(=O)C1(C)C 924587215 KXPALBGRYGUIDB-UHFFFAOYSA-N 250.302 0.983 0 40 CCAB O=S(=O)(N1CCOCC1)N(Cc1ccccn1)C1CC1 44896206 OTKBONIAOZPWJJ-UHFFFAOYSA-N 297.380 0.623 0 40 CCAB COc1ccc(CC(=O)N[C@@]2(C(=O)O)CCOC2)cc1F 85851182 UZKBGJQZWPPEPQ-AWEZNQCLSA-N 297.282 0.737 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CCNC[C@@H]1C 94345753 ODWMNZLKADUHRD-OIBJUYFYSA-N 272.374 0.303 0 40 CCAB CN1CCN(C(=O)[C@@H]2CC[C@H](N)C2)C(C)(C)C1=O 94866240 NWJHSLRVZKYWMH-ZJUUUORDSA-N 253.346 0.193 0 40 CCAB CC[C@](C)(CCO)NCC(=O)NC(=O)NC(C)(C)C 95418869 XUJPXWGHFHNZKH-CYBMUJFWSA-N 273.377 0.751 0 40 CCAB Cn1c(C(F)(F)F)nn(CCNC(=O)C2CCC2)c1=O 90590909 BDIGFSWTIXCWII-UHFFFAOYSA-N 292.261 0.517 0 40 CCAB O=S(=O)(NCc1ccc2c(c1)OCO2)C1CC1 38678619 ZWYHEXHVMIFAHQ-UHFFFAOYSA-N 255.295 0.997 0 40 CCAB O=C1NC(=O)[C@]2(CCN(c3ncnc4c3CCCC4)C2)N1 675633491 KSFIRLTVAZFGPV-CQSZACIVSA-N 287.323 0.144 0 40 CCAB Cn1cnc(S(=O)(=O)N2C[C@@H]3CN(C4CC4)C[C@@H]3C2)c1 585384211 UDXBQEVKXZSBSA-PHIMTYICSA-N 296.396 0.135 0 40 CCAB CN(CC(C)(CO)CO)S(=O)(=O)N1CCCCCC1 95454390 YPYUERJQMKXNRH-UHFFFAOYSA-N 294.417 0.030 0 40 CCAB Cc1cc(F)cnc1C(=O)N[C@H]1CCS(=O)(=O)C1 1889070540 JLVYFWVXFAZZNG-VIFPVBQESA-N 272.301 0.446 0 40 CCAB CC(C)[C@@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)[C@H](C)O 5223071 BWQSLRZZOVFVHJ-ABHRYQDASA-N 285.384 0.782 0 40 CCAB O=C(O)c1ccc(F)c(S(=O)(=O)N2CCC2)c1 12896096 HFNUPRVSIAWKLK-UHFFFAOYSA-N 259.258 0.918 0 40 CCAB CCCc1nc2ncc(C(=O)N3CCOCC3)c(C)n2n1 14608462 RLOOGHAJWPIITG-UHFFFAOYSA-N 289.339 0.858 0 40 CCAB O=C1C[C@@H](C(=O)NCc2ccco2)n2ncnc2N1 16990094 ZAHGNPHQROSPHL-QMMMGPOBSA-N 261.241 0.071 0 40 CCAB CCn1cc(NC(=O)C(=O)N2CCCN(C)CC2)cn1 161987531 UXZRMKRSWRZWKE-UHFFFAOYSA-N 279.344 0.006 0 40 CCAB Cn1cccc(C(=O)N2CC[C@@H](N3CCOC3=O)C2)c1=O 585150077 YCNYBVOPANUUIZ-SNVBAGLBSA-N 291.307 0.052 0 40 CCAB CCOC(=O)c1ccc(N2CCC(C(N)=O)CC2)nc1 24052769 PJVRKXOQVBCKDE-UHFFFAOYSA-N 277.324 0.960 0 40 CCAB O=S1(=O)C[C@@H]2Sc3ncnc4ncn(c34)[C@@H]2C1 9614896 FWTFLWHNCOSUFY-RITPCOANSA-N 268.323 0.270 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)NCCc1ccccc1 9994017 DWJBBTGYHPAPKO-LLVKDONJSA-N 264.325 0.496 0 40 CCAB Cc1cccc(NC(=O)C(=O)NCCn2ccnc2C)n1 38722947 JLPUJSNZYUYFHT-UHFFFAOYSA-N 287.323 0.650 0 40 CCAB COCCNC(=O)NC[C@@H](OCCO)c1cccs1 585150717 CPSXPJLBPTWKPI-SNVBAGLBSA-N 288.369 0.744 0 40 CCAB Cc1nnc2ccc(N3CC(N(C)[C@H]4CC[C@@H]4O)C3)nn12 585593179 LLHWUNVUPDHEEF-RYUDHWBXSA-N 288.355 0.076 0 40 CCAB Nc1nc(Cl)cc(NCCCN2CCOCC2)n1 40497755 DLUHZBONNOSEPH-UHFFFAOYSA-N 271.752 0.846 0 40 CCAB CCNC(=O)CN1CCN(C(=O)CC2CCCC2)CC1 40497033 OCOTZELWBROEJY-UHFFFAOYSA-N 281.400 0.847 0 40 CCAB CCONC(=O)Cn1c(=O)n(CC)c(=O)c2ccccc21 32848374 ILWNUNMEYNLTDW-UHFFFAOYSA-N 291.307 0.251 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)Nc2nccs2)o1 32914078 PIMDCFWPWZYVRZ-UHFFFAOYSA-N 287.322 0.897 0 40 CCAB Cc1noc(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)n1 78241678 HHZZXWVIDAULTR-NSHDSACASA-N 280.328 0.201 0 40 CCAB Cc1ccc(CC(=O)N[C@H]2CCC[C@@H]2C(N)=O)cn1 78947180 YOWIWHLIMCWWKI-RYUDHWBXSA-N 261.325 0.703 0 40 CCAB O=C(O)c1ccc(S(=O)(=O)Nc2ncccn2)cc1 798930 HRYATXLYVNRBDF-UHFFFAOYSA-N 279.277 0.976 0 40 CCAB COCCCNS(=O)(=O)c1cc(C(=O)O)ccc1F 8029993 ULYTWZCKKVHTRQ-UHFFFAOYSA-N 291.300 0.839 0 40 CCAB O=C(NCc1cccnc1)c1ccc(-n2cnnn2)cc1 12322117 WRYAYDNVSPIOPZ-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Nc1ccccc1OCCOC 58161437 SWWXETHNSUEOBH-JTQLQIEISA-N 295.339 0.968 0 40 CCAB OCCN(CCO)C[C@@H](O)COc1ccc(Cl)cc1 3156015 YPCVVPQDVRFLMB-GFCCVEGCSA-N 289.759 0.366 0 40 CCAB Cc1cc(NC(=O)CN(C)Cc2cnn(C)c2)on1 25434921 CFUQYGPMXGNXAR-UHFFFAOYSA-N 263.301 0.787 0 40 CCAB CC(=O)NCC(=O)NCC(=O)NC[C@H]1CCC[C@H](C)C1 56988049 OPFSQYYKGGQCCF-JQWIXIFHSA-N 283.372 0.181 0 40 CCAB CC(C)NC(=O)Cn1nc2n(C)c3ccccc3n2c1=O 57467196 WUNWPSUYORIEIS-UHFFFAOYSA-N 287.323 0.512 0 40 CCAB Cc1ccccc1OCCN(C)CCC(=O)NC(N)=O 11477776 NPTYCHACRHFCQY-UHFFFAOYSA-N 279.340 0.891 0 40 CCAB COc1ccc(OCC(=O)O[C@H](C)C(=O)NC(N)=O)cc1 3471922 REOSFLWZLDKWMC-MRVPVSSYSA-N 296.279 0.201 0 40 CCAB O=C(C[C@@H]1C(=O)Nc2ncnn21)Nc1cccc(F)c1 13689906 HDJUXXWYSODNRA-SECBINFHSA-N 275.243 0.939 0 40 CCAB CCc1noc(C)c1C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C 5167859 OCMZHRMXNVLBTN-SNVBAGLBSA-N 297.311 0.922 0 40 CCAB C[C@H]1C[C@H]1C(=O)NN1C(=O)NC2(CCCCC2)C1=O 14166740 GSYGXBQWKLXLFP-DTWKUNHWSA-N 265.313 0.928 0 40 CCAB O=C1CC[C@H](C(=O)NCCc2ccc3c(c2)OCO3)N1 65611008 JTBNJRCPDRCUQF-SNVBAGLBSA-N 276.292 0.353 0 40 CCAB NC(=O)c1c(NC(=O)/C=C/C(=O)O)sc2c1CCC2 4614959 IBRIYRXUASBBOC-SNAWJCMRSA-N 280.305 0.915 0 40 CCAB CCOC(=O)C1(C(=O)OCC)Oc2ccccc2[C@H]1O 4690420 ZTZBFSUSPSZRQQ-LLVKDONJSA-N 280.276 0.977 0 40 CCAB O=C(C[C@H]1CCS(=O)(=O)C1)Nc1cnc2n1CCCC2 67954974 XLSLXWKXROPUSP-SNVBAGLBSA-N 297.380 0.983 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(N)=O)[C@@H](C(=O)O)C1 72266694 IJCLGVSZIBNYEK-SSDOTTSWSA-N 273.289 0.071 0 40 CCAB in-vitro Cc1noc([C@@H](C)S(=O)(=O)Cc2nnnn2C2CC2)n1 89718566 DPNMCOAXMBFOAX-ZCFIWIBFSA-N 298.328 0.375 0 40 CCAB CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1c[nH]cn1 89949145 OHQDQSNFBKQDAM-PWSUYJOCSA-N 286.401 0.559 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(CN)CO 218011882 RYNLJPSRUVPVEG-QJPTWQEYSA-N 255.339 0.134 0 40 CCAB CN1CCN(C(=O)[C@H]2CCCN(c3cccnn3)C2)CC1 72366364 NCMXWZHAMXXFOP-ZDUSSCGKSA-N 289.383 0.467 0 40 CCAB CCn1nccc1CN1CCC[C@H](O)[C@@H]1C(=O)OC 188787549 FUEHRJHKAIPELT-NWDGAFQWSA-N 267.329 0.401 0 40 CCAB CC[C@H](C)NC(=O)c1ccc(S(=O)(=O)NC)o1 32633369 IWYWWHOPHHGGKJ-ZETCQYMHSA-N 260.315 0.716 0 40 CCAB CCC1(CNC(=O)NC[C@@H]2CN(C)CCN2C)CC1 78358526 FXWBSZMTNVDVLX-GFCCVEGCSA-N 268.405 0.722 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 218540407 URMSPROJNFYYJP-YNEHKIRRSA-N 268.382 0.416 0 40 CCAB Cc1cc(C)nc(N2CCC(C(=O)NCCO)CC2)n1 79493402 WKWHPXLRBWSDGA-UHFFFAOYSA-N 278.356 0.418 0 40 CCAB O=C(NCCN1CCOCC1)c1n[nH]cc1Cl 32610850 LKZROMANJBGAOQ-UHFFFAOYSA-N 258.709 0.125 0 40 CCAB COc1cc(OC)nc(N2CCc3[nH]ncc3C2)n1 32519376 NYILCNUOBPBZNB-UHFFFAOYSA-N 261.285 0.780 0 40 CCAB CCOc1cc(N2CCc3nn(C)c(=O)cc3C2)ncn1 125954695 ADOQQXSSZHVDJQ-UHFFFAOYSA-N 287.323 0.532 0 40 CCAB Cc1noc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 49239868 KWZSTDUDTRKYBT-SECBINFHSA-N 274.346 0.364 0 40 CCAB CC[C@@H](O)[C@H]1CCCCN1C[C@@H](O)CN1CCCC1=O 195530864 XWWGBUFRGDHLSK-MGPQQGTHSA-N 284.400 0.595 0 40 CCAB O=C(c1ccc(=O)[nH]c1)N1CC[C@@H](Oc2cnccn2)C1 225791857 HJKJWLYIMFONQR-LLVKDONJSA-N 286.291 0.458 0 40 CCAB COc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1C 61844906 JHZDONPIRNIHCJ-UHFFFAOYSA-N 268.298 0.923 0 40 CCAB CCOC(=O)[C@H]1CN(C(=O)C(F)(F)F)CCC1=O 49587276 SOASWEZZIQWPHL-LURJTMIESA-N 267.203 0.529 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCO2)c1 46467540 GNDVZVHTKRBCIT-NSHDSACASA-N 298.364 0.504 0 40 CCAB O=C(CO)N1CCC[C@]2(C[C@H](Nc3cccnc3)CO2)C1 96073865 NMQGIJUYNGKKJX-ZFWWWQNUSA-N 291.351 0.636 0 40 CCAB Cn1nc(CNC(=O)c2cccn(C)c2=O)cc1C1CC1 96099288 OOQNOTVDEUCPQG-UHFFFAOYSA-N 286.335 0.926 0 40 CCAB COCCN1c2ccccc2C(=O)CS1(=O)=O 96517024 OUEHSRGQMUIIEU-UHFFFAOYSA-N 255.295 0.666 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1CCN(C)c1ccccc1 96473823 VXNQSQGLORDKKO-KBPBESRZSA-N 278.352 0.731 0 40 CCAB CN(C)C(=O)N[C@@H]1CN(C2CCOCC2)[C@@H]2CCCO[C@H]12 96185862 VIPKYRTVXWYYIV-MGPQQGTHSA-N 297.399 0.668 0 40 CCAB CC(C)NC(=O)[C@H]1CCCN(c2ccc3nnnn3n2)C1 95472170 OAJUSOPQAFIPLT-JTQLQIEISA-N 289.343 0.260 0 40 CCAB O=C(NCc1ccccn1)[C@@H](c1ccccc1)n1cnnn1 95476174 ZVFCSBNKKBAUAJ-CQSZACIVSA-N 294.318 0.974 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cnn(C)c1 96057757 OCUAZOGBTHWKIW-YNEHKIRRSA-N 251.330 0.798 0 40 CCAB CN(C)C[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21 248113539 KWQCYOFYFJLHLM-LLVKDONJSA-N 284.385 0.294 0 40 CCAB CNC(=O)[C@@H]1CNCCN1C(=O)CCc1ccc(F)cc1 257248153 JCJICVCCAZGEBH-ZDUSSCGKSA-N 293.342 0.305 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cc(C(C)(C)C)n[nH]2)[C@H]1O 257270248 MTIDNYUQIVENRR-HLUHBDAQSA-N 281.356 0.975 0 40 CCAB COc1ccccc1C(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O 257237945 HIXUWTIXPWBQNP-CKYFFXLPSA-N 251.282 0.309 0 40 CCAB CCCC(=O)N1Cc2cncn2[C@H](C(=O)NC)C1 585096092 QIUMULSMKBSBBS-JTQLQIEISA-N 250.302 0.313 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC[C@H]1C[C@H]1C 42982002 GZWHDDAVBGQCFA-VXNVDRBHSA-N 265.313 0.076 0 40 CCAB Cc1ccc(-n2nnnc2N2CCC[C@@H](O)C2)cc1 48607780 IPQUPYIUGIIELK-GFCCVEGCSA-N 259.313 0.932 0 40 CCAB CCc1nc(CNC(=O)CN2CCCNC2=O)cs1 78563959 RPHKSDYDUCECTE-UHFFFAOYSA-N 282.369 0.737 0 40 CCAB O=C(NCCCn1cccn1)N1CCC(O)CC1 89885030 QURNLCURFMCWGP-UHFFFAOYSA-N 252.318 0.440 0 40 CCAB C[C@@H](OC(=O)Cc1c[nH]c2ccccc12)C(=O)NC(N)=O 5400192 NOVWRBSSPDODPJ-MRVPVSSYSA-N 289.291 0.837 0 40 CCAB COCCNC(=O)N1CC[C@@H](Oc2ccncn2)C1 575604888 CVSGEEOFJBOTJI-SNVBAGLBSA-N 266.301 0.286 0 40 CCAB COC(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)OC 3112201 JOTSRQZZNLVBKG-LLVKDONJSA-N 279.292 0.911 0 40 CCAB CCc1cnc(N2CCN(S(=O)(=O)C3CC3)CC2)nc1 1888844377 XLXLOUOHKZQUOJ-UHFFFAOYSA-N 296.396 0.653 0 40 CCAB O=C([C@H]1CN(Cc2cncs2)CCO1)N1CCOCC1 1888849974 ZLNDFCYHDPZXQH-GFCCVEGCSA-N 297.380 0.203 0 40 CCAB CN1CCN(C(=O)N2CC[C@H](Oc3ccccn3)C2)CC1 238847856 ITDVZIRIQATPDK-ZDUSSCGKSA-N 290.367 0.902 0 40 CCAB CC(C)(C)NC(=O)CNC(=O)c1ccc2[nH]nnc2c1 28813849 CHXLNEVGROVMCQ-UHFFFAOYSA-N 275.312 0.602 0 40 CCAB CC(C)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)O 2635349 YXXMEXYAHMBYIU-SECBINFHSA-N 274.317 0.737 0 40 CCAB Cc1ccc(Cc2nnc(N3CCOCC3)[nH]c2=O)cc1 5154593 FCBMKJSLOZWSSZ-UHFFFAOYSA-N 286.335 0.901 0 40 CCAB C[C@H](N(C)Cc1cc(=O)n(C)c(=O)n1C)C(C)(C)C 32804081 LDBULCIVTPSSMQ-JTQLQIEISA-N 267.373 0.950 0 40 CCAB COC(=O)C1(C(=O)OC)C[C@H]1[S@@](=O)c1ccccc1 482025 YNICJPAZVSKFBD-GIGQVBGESA-N 282.317 0.899 0 40 CCAB CCOC(=O)Cn1cnc2onc(C(=O)OCC)c2c1=O 33059502 ZOJBKIYADGTJIJ-UHFFFAOYSA-N 295.251 0.124 0 40 CCAB Cc1ccc(OCCNC(=O)N2CCO[C@H](CO)C2)cc1 78827606 NRRGYYIYLPIJTD-AWEZNQCLSA-N 294.351 0.777 0 40 CCAB Cc1ccc(S(=O)(=O)c2c(N)nc(N)nc2N)cc1 4879361 BKWUJHDOTNWYKJ-UHFFFAOYSA-N 279.325 0.364 0 40 CCAB CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC 12411190 XQEQHZBYLHVOPF-UHFFFAOYSA-N 265.317 0.276 0 40 CCAB CNC(=O)CN(C)c1ccc(S(=O)(=O)C(F)F)cc1 43272658 ATXLJDMOXAPTAO-UHFFFAOYSA-N 292.307 0.865 0 40 CCAB COCCNC(=O)c1cc(F)ccc1NS(C)(=O)=O 24958620 DODIYNDRRMMFBO-UHFFFAOYSA-N 290.316 0.573 0 40 CCAB C[C@H](O)CN1CCN(CC(=O)Nc2ccncc2)C[C@@H]1C 106868173 HVHRISYUIODRGS-STQMWFEESA-N 292.383 0.407 0 40 CCAB O=C1CCN(S(=O)(=O)c2cccs2)CCN1 1463597 MGILMXODKDITQM-UHFFFAOYSA-N 260.340 0.259 0 40 CCAB C[C@H](OCC1CC1)C(=O)N1C[C@@H](N2CCOCC2)[C@H](C)C1 107057970 DGAPLYNHKUSGSO-VNHYZAJKSA-N 296.411 0.981 0 40 CCAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCC[C@@H](O)C1)C2=O 12600533 PLVSMKDLDWVJDK-LALPHHSUSA-N 295.383 0.901 0 40 CCAB CNC(=O)NCc1ccccc1CN1CCOCC1 48149737 YOMDCLXYEAKZPL-UHFFFAOYSA-N 263.341 0.948 0 40 CCAB NC(=O)[C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 48230150 VUXLWUAPRLRQTF-NSHDSACASA-N 289.401 0.305 0 40 CCAB Nc1c2c(nn1[C@H]1CCS(=O)(=O)C1)CSC2 57312101 ITOYNCRWNVIEFU-LURJTMIESA-N 259.356 0.572 0 40 CCAB CCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2 2401394 NLUZJOIRSXXCLK-OXJKWZBOSA-N 295.335 0.368 0 40 CCAB CCC1=C(C(=O)OC)[C@H](c2cnn(C)c2)n2ncnc2N1 6263759 MNFSOXFZMQSXPB-NSHDSACASA-N 288.311 0.864 0 40 CCAB COC(=O)[C@@H]1ON2CCCC[C@H]2[C@]1(O)C(F)(F)F 5209773 PQDZZAOOAKREIL-ACLDMZEESA-N 269.219 0.621 0 40 CCAB O=C(Cn1cnc2ccsc2c1=O)NC(=O)NC1CC1 14021483 FAFBQXQDZQEIED-UHFFFAOYSA-N 292.320 0.446 0 40 CCAB NC(=O)CCn1nnc(-c2cc3ccccc3o2)n1 65585983 JIIDLGPMLVCXGJ-UHFFFAOYSA-N 257.253 0.962 0 40 CCAB CC[C@H]1CN(S(=O)(=O)c2cn(C)c(C)n2)CCO1 66097902 QKZYOTSRQAISBM-JTQLQIEISA-N 273.358 0.528 0 40 CCAB C[C@@H](O)[C@H]1NC(=S)N(Cc2ccccc2)C1=O 4834152 KVDJXZDCHLLMMB-PSASIEDQSA-N 250.323 0.653 0 40 CCAB COC1(C(=O)NCCCCN2CCN(C)CC2)CCC1 96005548 HKBNFMNOCNAALM-UHFFFAOYSA-N 283.416 0.699 0 40 CCAB COc1cc(CC(=O)NCCO)c(OC)c2c1OCO2 15108183 MXNGJCIAOMLWMP-UHFFFAOYSA-N 283.280 0.084 0 40 CCAB O=C(Cn1c(-c2cccs2)noc1=O)NC1CC1 67650353 POSLTGJMJGHNQU-UHFFFAOYSA-N 265.294 0.843 0 40 CCAB O=C1CN(Cc2cc(=O)oc3cc(O)ccc23)CCN1 16585528 ODAPSZPYLJCVCA-UHFFFAOYSA-N 274.276 0.430 0 40 CCAB Cc1nc(S(=O)(=O)N2C[C@H](C)N[C@@H](C)C2)cn1C 70076849 VCYLOXRYMPGBPJ-IUCAKERBSA-N 272.374 0.099 0 40 CCAB CCN(CC)CC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1 96420012 QZGFHIFHJVDJIA-NWDGAFQWSA-N 290.429 0.800 0 40 CCAB C[C@H](NCc1cc(=O)n(C)c(=O)n1C)[C@@H](C)n1cccn1 69769185 CUINVVVDFTUTKN-WDEREUQCSA-N 291.355 0.020 0 40 CCAB O=C1CSCN1CC(=O)N1CCC[C@@H](c2ccn[nH]2)C1 72282776 AVYJSPXLOWOSTM-SNVBAGLBSA-N 294.380 0.649 0 40 CCAB CC(C)C[C@@H](CNC(=O)[C@H]1COCCO1)C(=O)O 94702119 XIUHXBIRHADERI-VHSXEESVSA-N 259.302 0.265 0 40 CCAB COC(=O)c1cccc(C(=O)OCCOC(N)=O)c1 72313503 JNUNDAIWRVBFQP-UHFFFAOYSA-N 267.237 0.725 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)N1CCC(c2cn[nH]c2)CC1 97203198 IVWKPADIPBNCIV-LBPRGKRZSA-N 292.383 0.836 0 40 CCAB C[C@H](C[C@@H](O)c1ccccc1)NC(=O)[C@@H]1CN(C)CCO1 95417777 AINQGTKAACKXOC-YUELXQCFSA-N 292.379 0.945 0 40 CCAB COCCN1CCC(CNC(=O)[C@H](C)n2cccn2)CC1 89478582 ZFINIEMPHUNXHG-ZDUSSCGKSA-N 294.399 0.919 0 40 CCAB Cc1ccc(C(=O)N(C)Cc2cnn(C)c2)c(=O)[nH]1 75119382 KYDASDNODUMISW-UHFFFAOYSA-N 260.297 0.689 0 40 CCAB COC[C@@](C)(CC(=O)OC)NCCC(=O)OC(C)C 75105697 RSFROCGOGNCDJT-CYBMUJFWSA-N 275.345 0.886 0 40 CCAB O=S1(=O)C[C@H]2N[C@@H](C(Cl)(Cl)Cl)O[C@H]2C1 64870398 TWKZIEQBCVJTGH-MROZADKFSA-N 280.560 0.468 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H]2c2cc(CO)[nH]n2)n1 72385786 CTEXPYJTUTZGPJ-GFCCVEGCSA-N 275.312 0.613 0 40 CCAB O=C(O)c1ccc(-n2cccn2)cc1-c1nnn[nH]1 34929133 VACOLRXNWYOXPK-UHFFFAOYSA-N 256.225 0.751 0 40 CCAB CN(C)C(=O)C1CCN(C(=O)c2cnccn2)CC1 41593863 MRAZUCFWWKQFAW-UHFFFAOYSA-N 262.313 0.417 0 40 CCAB CCN1CCN(C(=O)c2nc(-c3cnccn3)no2)CC1 44122340 KRCKQTWUJWPXOJ-UHFFFAOYSA-N 288.311 0.304 0 40 CCAB Cc1cccc(CNC(=O)CN(C)S(=O)(=O)N(C)C)c1 225959925 JWJVHUJJOXUKEI-UHFFFAOYSA-N 299.396 0.349 0 40 CCAB COCC(=O)N[C@H]1[C@H](c2ccccc2)NCC[C@@]1(C)O 514290370 YZQPUVWNCQEXCP-SOUVJXGZSA-N 278.352 0.603 0 40 CCAB biogenic,in-vitro O=C(Cn1ccc(Br)n1)N1CCOCC1 95094186 AIFKZPLYCKTWNV-UHFFFAOYSA-N 274.118 0.504 0 40 CCAB COc1ccccc1-n1c(C)cc(=O)n(CC(=O)O)c1=O 98063787 BTFLGJIQTXSZFM-UHFFFAOYSA-N 290.275 0.401 0 40 CCAB NC(=O)C[C@H](NCC(F)(F)F)C1CCOCC1 96502730 JEHVAETZTNECIN-QMMMGPOBSA-N 254.252 0.809 0 40 CCAB CS(=O)(=O)c1cc(N2CCC(C(=O)O)CC2)ncn1 96517225 MMRPCJBBUUXOBG-UHFFFAOYSA-N 285.325 0.181 0 40 CCAB O=C(NC[C@H]1Cn2nncc2CO1)c1ccccn1 96199134 ASTKOMIFMCFBRC-JTQLQIEISA-N 259.269 0.002 0 40 CCAB CCn1cnnc1NC(=O)Cn1c(C)c(C)sc1=O 330629167 ANHITAPQTDPASH-UHFFFAOYSA-N 281.341 0.777 0 40 CCAB CCc1ccccc1C(=O)NC[C@H](O)CN1CCOCC1 96485332 SEDVLHFGSYYQGL-AWEZNQCLSA-N 292.379 0.672 0 40 CCAB O=C(CCc1cccnc1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257325570 WTOABOBRECZMCL-UMVBOHGHSA-N 278.352 0.795 0 40 CCAB NCCC(=O)N1CCO[C@@H](CCc2ccnc(N)c2)C1 257244033 IJOMKVDGRNFMAT-LBPRGKRZSA-N 278.356 0.173 0 40 CCAB CCOC[C@@H]1CCS(=O)(=O)C12CN(c1ncccn1)C2 253387313 ZYCPSEVESAESPS-NSHDSACASA-N 297.380 0.507 0 40 CCAB CC(=O)N1CCC[C@H](Cc2cc(C(N)=O)ncn2)CC1 257253811 KAJMMRWESCBPDB-NSHDSACASA-N 276.340 0.767 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(c2cnccn2)C1 257223016 DVNIHSXWTKCTII-VIFPVBQESA-N 293.352 0.597 0 40 CCAB CN1CCC(NC(=O)[C@@H]2CCN(c3cccnn3)C2)CC1 72366513 DUZMIHQTOMYXCP-GFCCVEGCSA-N 289.383 0.513 0 40 CCAB CN(C[C@H]1COCCO1)c1ncnc2c1ncn2C 664339528 YAMNWQLNSSHXTJ-VIFPVBQESA-N 263.301 0.215 0 40 CCAB NC(=O)[C@]1(F)CCN(c2ncc(Br)cn2)C1 1888834530 CRKQOUZJNIZDHR-VIFPVBQESA-N 289.108 0.643 0 40 CCAB NC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1N 1238603 CBFRBYOEMFXFEG-UHFFFAOYSA-N 287.201 0.847 0 40 CCAB CCOC(=O)CCN1C(=O)CC[C@@H]1C(=O)OCC 5574631 SBJNNCMXQJHUPR-SECBINFHSA-N 257.286 0.494 0 40 CCAB COCCNC(=O)NCC1(OC)CCSCC1 225593931 CLTLTECWORVSBW-UHFFFAOYSA-N 262.375 0.844 0 40 CCAB CN1CC[C@@H](N2CCN(C(=O)c3ccco3)CC2)C1=O 116269242 VGQURQGXWNGMKA-LLVKDONJSA-N 277.324 0.268 0 40 CCAB CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C 12232522 OAZXLJKSQQPHKO-UHFFFAOYSA-N 293.371 0.912 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)NCC1CCOCC1 585149889 YANANBQPBZQYTM-NEPJUHHUSA-N 282.384 0.938 0 40 CCAB CCCCOC(=O)CCn1cnc2c(cnn2C)c1=O 10021490 HQOXGYYEUVZWOF-UHFFFAOYSA-N 278.312 0.863 0 40 CCAB CSCC[C@H](N)C(=O)N1CCOC2(CCC2)C1 158138490 UAMAHFGIRRKGAH-JTQLQIEISA-N 258.387 0.848 0 40 CCAB Fc1cnc(N2CCC[C@@]3(CNCCO3)C2)nc1 96226803 YNFWFGWXAAOCQT-GFCCVEGCSA-N 252.293 0.575 0 40 CCAB CC(=O)OCC(=O)N1CCCN([C@@H]2CCSC2)CC1 1565523488 ONSHEFJHKFSUFQ-GFCCVEGCSA-N 286.397 0.589 0 40 CCAB O=C1C[C@H](N2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H]2CO[C@@H]1O2 100073340 WPWKPJTVPOJIJC-KPLLRRJNSA-N 277.276 0.021 0 40 CCAB O=C(O)[C@@H]1CCCN(C(=O)CCn2cccn2)C1 20258836 CMMFWZYJPIDWIP-SNVBAGLBSA-N 251.286 0.596 0 40 CCAB Cc1nnc(COC(=O)C2CCN(C(N)=O)CC2)o1 40456969 FUNAGGWHFSWSDH-UHFFFAOYSA-N 268.273 0.212 0 40 CCAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)N[C@H](C)CC)C1 40511308 HBDGZQBQDHLFDO-MNOVXSKESA-N 292.401 0.894 0 40 CCAB Cc1nnc(SCC(N)=O)n1C[C@@H]1CCCO1 420986 UZFOITZVHHHFAV-QMMMGPOBSA-N 256.331 0.343 0 40 CCAB CC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1 2616417 WJXOVNQRSXIZHV-UHFFFAOYSA-N 274.276 0.988 0 40 CCAB CNC(=O)[C@@H]1CCCN1C(=O)NCc1ccco1 78716661 FMUILSFPXMVPSL-JTQLQIEISA-N 251.286 0.700 0 40 CCAB COc1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1F 53254537 IFMLMRLCWKIUBE-VIFPVBQESA-N 288.344 0.865 0 40 CCAB CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N1CCO[C@@H](C)C1 42006272 KSQZTYAWPHREKW-WDEREUQCSA-N 292.401 0.198 0 40 CCAB CNC(=O)[C@H]1CCCCN1C(=O)c1ccc(C(=O)O)nc1 42253824 JKTSVJAWYFDIKX-LLVKDONJSA-N 291.307 0.521 0 40 CCAB CN(C)CCOC(=O)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 104184156 CKCBIAGSBBVTDP-HHKYUTTNSA-N 253.298 0.289 0 40 CCAB O=C(O)CCNS(=O)(=O)c1ccc(Cl)nc1 12505228 IOEYIOQUZIENMD-UHFFFAOYSA-N 264.690 0.488 0 40 CCAB O=C(N[C@]1(C(=O)O)CCSC1)c1ccncc1 43503219 QUJCEJBEUHKDFJ-LLVKDONJSA-N 252.295 0.772 0 40 CCAB N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)O 1550959 SAQLLHDEEMZENJ-VIFPVBQESA-N 259.198 0.319 0 40 CCAB biogenic,in-vitro O=C(NC[C@H]1OC[C@@H]2CCNC[C@H]12)c1ccco1 107499939 SSZYCOGOYOSOGX-JBLDHEPKSA-N 250.298 0.634 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1c(C)cc(C)cc1C 10278915 BIVBMPQKAKEWDG-UHFFFAOYSA-N 284.381 0.978 0 40 CCAB CS(=O)(=O)CC[C@@H](N)c1nc(-c2ccncc2)no1 21814121 PSIBCGBILFOQTO-SECBINFHSA-N 282.325 0.566 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CCn2cc(C)cn2)CC1 69969467 RIXCZQGPYXVQMV-CQSZACIVSA-N 294.399 0.497 0 40 CCAB C[C@H]1CN(CN2C(=O)N[C@@](C)(C3CC3)C2=O)CCO1 12941628 FJEGUOUXGRWAEI-ZANVPECISA-N 267.329 0.385 0 40 CCAB CCc1nnnn1CC(=O)NCc1ccccc1F 48838140 WAGPPZBNJDUNNE-UHFFFAOYSA-N 263.276 0.691 0 40 CCAB CC(C)[C@](N)(CC[P@](=O)(O)CCC(=O)O)C(=O)O 4029826 RHIRZGFEBGVSJD-SNVBAGLBSA-N 281.245 0.560 0 40 CCAB biogenic CNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1N 13654518 YQZPHSPVFBHTNZ-UHFFFAOYSA-N 281.703 0.871 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)n1cc(Cl)cn1 6527401 WQKPWNIOAGYJNQ-UHFFFAOYSA-N 260.706 0.815 0 40 CCAB COc1cc(C)ccc1O[C@@H](C)C(=O)NC(N)=O 8130520 CDIINVBFLGXIQE-QMMMGPOBSA-N 252.270 0.966 0 40 CCAB Cc1noc(CCNC(=O)NC[C@@H]2CCCO2)n1 69367160 ZGTFHVWRDHFCPJ-VIFPVBQESA-N 254.290 0.399 0 40 CCAB COc1cccc(S(=O)(=O)CCN2CCN(C)CC2)c1 69509808 GUJDFOMFVGMXOK-UHFFFAOYSA-N 298.408 0.716 0 40 CCAB CN(C)C[C@@H](Cc1ccccc1)NC(=O)Cn1cncn1 69617552 NEKPHEVMWDAZPZ-CQSZACIVSA-N 287.367 0.567 0 40 CCAB COCCN1CCN([C@H](C(N)=O)c2ccc(F)cc2)CC1 69780499 VTDSSHWZUXXQSF-AWEZNQCLSA-N 295.358 0.616 0 40 CCAB O=C(C[C@H]1NCCNC1=O)Nc1ccc(F)c(Cl)c1 9483951 GIDBHFJOSWPDLE-SNVBAGLBSA-N 285.706 0.896 0 40 CCAB O=C(CN1CCNCC1)N1CCCc2ccccc21 19976716 CYNQCTLKESINQS-UHFFFAOYSA-N 259.353 0.871 0 40 CCAB in-vitro COC(=O)[C@@H](NC(=O)Cn1ccc2ccccc21)[C@H](C)O 97162839 UJDHDJSNMDMOAW-HZMBPMFUSA-N 290.319 0.680 0 40 CCAB O=C1NC(=O)[C@@H](CC(=O)N2CCOc3ccccc3C2)N1 97915091 YCDKMCBRAMHDLV-SNVBAGLBSA-N 289.291 0.006 0 40 CCAB Cn1cc([C@@H]2C[C@@H]2C(=O)Nc2ccc(=O)n(C)c2)cn1 95956707 HITUDGKMIKVCQT-RYUDHWBXSA-N 272.308 0.861 0 40 CCAB CC(C)OCCS(=O)(=O)NCc1ccncc1 95981558 OYQVEOWUZQNLJH-UHFFFAOYSA-N 258.343 0.926 0 40 CCAB CCn1cc(C(=O)O[C@H](COC)Cn2cncn2)cn1 89305860 BEOQTUIZISWXHD-NSHDSACASA-N 279.300 0.367 0 40 CCAB CN(C)c1ccc(C(=O)N[C@@H]2CCC(=O)NC2=O)cc1 89753883 LPHHRVYQAHSXMZ-LLVKDONJSA-N 275.308 0.288 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2C[C@@H]2C(=O)O)CC1 36532822 IXEURNCUEORGCA-UWVGGRQHSA-N 298.339 0.786 0 40 CCAB COc1cc2c(c(OC)c1OC)NC[C@H](CN)[C@@H]2O 217536915 LOPQPMSGVCSHAR-CPCISQLKSA-N 268.313 0.746 0 40 CCAB CCC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 185952635 JKRIYCMVZSVYEQ-NSHDSACASA-N 285.369 0.942 0 40 CCAB Cc1noc(C2CN(S(=O)(=O)c3cccnc3)C2)n1 49482206 AXWJBPBESLBKMY-UHFFFAOYSA-N 280.309 0.561 0 40 CCAB Cc1ccc([C@H](O)CNC(=O)c2cccn(C)c2=O)o1 49521995 BAHSBYMNPOEJDV-LLVKDONJSA-N 276.292 0.750 0 40 CCAB CN1CCN(C(=O)CC2(C(=O)O)CCCC2)CC1 85697701 UEHXOGWGTWXDNF-UHFFFAOYSA-N 254.330 0.796 0 40 CCAB Cc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)cc1C 225962123 SKLKVOPYFCTPEH-UHFFFAOYSA-N 299.396 0.980 0 40 CCAB CC(C)(C)[C@H]1OCCC[C@H]1CNS(N)(=O)=O 96411394 WJABTDYSIMNDKV-IUCAKERBSA-N 250.364 0.621 0 40 CCAB Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCC3)no1 98211224 NVZLQYLCCMFHEW-UHFFFAOYSA-N 277.284 0.316 0 40 CCAB O=C(COc1ccccc1)N1CCC[C@@H](c2nnn[nH]2)C1 95168846 XCWIDKFHHBUNQV-LLVKDONJSA-N 287.323 0.985 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2nc(C)cn2C1 97198112 FYQMSKCNPTXXRB-OLZOCXBDSA-N 290.367 0.633 0 40 CCAB CS(=O)(=O)N1Cc2cncn2C[C@H](COCC2CC2)C1 96207226 WQYXEEMGDXNASS-LBPRGKRZSA-N 299.396 0.701 0 40 CCAB Cc1ccc(N2CCO[C@H]3CN(C(=O)N(C)C)C[C@H]32)nn1 96054422 ZROJVUCVRXDQIY-NEPJUHHUSA-N 291.355 0.356 0 40 CCAB CCCNC(=O)c1cnc(N(C)C)nc1COC 96182436 ZXEXZNQUGHAWMT-UHFFFAOYSA-N 252.318 0.829 0 40 CCAB O=C([C@@H]1CCOC1)N1CC[C@@H](O)[C@@H]1Cc1cccnc1 96200132 FXIZNMQFNSHRRJ-HZSPNIEDSA-N 276.336 0.622 0 40 CCAB Cn1ccc(C(=O)N2CCO[C@@H](c3cnccn3)C2)n1 257208644 BMZGTJWJHFIUIF-GFCCVEGCSA-N 273.296 0.424 0 40 CCAB CO[C@H]1CN(Cc2coc(C)n2)C[C@@H]1CC(=O)N(C)C 585276520 PMGKBUOVNRCOAU-AAEUAGOBSA-N 281.356 0.908 0 40 CCAB CCc1nnsc1C(=O)N[C@H](C)CN1CCOCC1 44940437 SCLMPOWDGSCYBR-SECBINFHSA-N 284.385 0.551 0 40 CCAB COCCn1cc(NC(=O)N(C)CC[C@H](C)O)cn1 75501296 RWOKUGDVVQXCNO-JTQLQIEISA-N 270.333 0.764 0 40 CCAB CCCN1C=C(C(=O)OCC)C(C)=NS1(=O)=O 1889101108 MKZXTWYHZYMWKT-UHFFFAOYSA-N 260.315 0.865 0 40 CCAB O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1NCC1CC1 1549160271 CHXWESDRFYNNEK-BFHYXJOUSA-N 278.356 0.283 0 40 CCAB CCNc1nc[nH]c(=O)c1I 162148825 FGDVAUQMXVZOGO-UHFFFAOYSA-N 265.054 0.806 0 40 CCAB CCOC(=O)C[C@@](O)(C(=O)OCC)[C@@H](F)C(=O)OCC 1571291 XHQPWWIYSTXAPH-CABZTGNLSA-N 294.275 0.135 0 40 CCAB CSc1nnc(Cc2ccc(N(C)C)cc2)c(=O)n1N 157985 GLQZBBIZROGHQC-UHFFFAOYSA-N 291.380 0.731 0 40 CCAB N[n+]1cc(C(F)(F)F)cc(Cl)c1N1CCNCC1 157874 SKFFNKCHZIZJSR-UHFFFAOYSA-N 281.689 0.770 0 40 CCAB O=S(=O)(c1ccc2c(c1)CCO2)N1C[C@H]2C[C@H]1CO2 371708125 FVOZVJNMJAWJCP-WDEREUQCSA-N 281.333 0.783 0 40 CCAB O=C1CN(S(=O)(=O)c2ccc(F)c(F)c2F)CCN1 3431299 ITYWGCCKGWGLRJ-UHFFFAOYSA-N 294.254 0.224 0 40 CCAB CCCCCCNC(=O)Cn1ccc(=O)[nH]c1=O 32901204 HFAOYNHZBUEQJN-UHFFFAOYSA-N 253.302 0.233 0 40 CCAB N=c1[nH]c([C@@H]2CCCN2C(=O)CO)c2sccn12 2037838448 HKTVZPOOINCADX-ZETCQYMHSA-N 266.326 0.464 0 40 CCAB CNC[C@H]1CCN(S(=O)(=O)c2c(C)nn(C)c2C)C1 71144608 OBPZSRRIMBJZDO-LLVKDONJSA-N 286.401 0.267 0 40 CCAB O=C(c1cc[nH]n1)N1C[C@H]2CCN(CC3CC3)C(=O)[C@H]2C1 1565549748 BMLXLCCGGZKDKD-NEPJUHHUSA-N 288.351 0.740 0 40 CCAB CCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)COC 10256009 JAQKZHXOEUIPPY-LBPRGKRZSA-N 262.309 0.727 0 40 CCAB Nc1nonc1-c1noc(NC[C@H]2CCCO2)n1 12363040 JCSJIGFVIROVHW-RXMQYKEDSA-N 252.234 0.293 0 40 CCAB O=c1ccc(C2CC2)nn1CC1CN([C@H]2CCC[C@@H]2O)C1 585602730 NYRACYZRVLGELL-GJZGRUSLSA-N 289.379 0.966 0 40 CCAB COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 203700 NSUAJMBIBIXWTK-OXJKWZBOSA-N 289.287 0.735 0 40 CCAB biogenic COc1cccc(/C=c2/s/c(=C/[N+](=O)[O-])n(C)c2=O)c1 100370065 BVYBFSGNJVDVFR-MKICQXMISA-N 292.316 0.299 0 40 CCAB COCC(=O)N1CCN(Cc2c(C)noc2C)CC1 40535541 ZDNSXGFNXBYKOD-UHFFFAOYSA-N 267.329 0.582 0 40 CCAB CN(Cc1ccccc1)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 135603 RUNUZWJDXHRZTK-UHFFFAOYSA-N 299.334 0.597 0 40 CCAB Cc1nnc(CN2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)o1 76060186 TXXDQLHCHJTANN-SECBINFHSA-N 290.327 0.580 0 40 CCAB COC(=O)C[C@@H](C)NC(=O)COc1cccc(C(N)=O)c1 78394431 WBMNNJNCNHMUSL-SECBINFHSA-N 294.307 0.232 0 40 CCAB COc1ccc([C@@H]2NC(=O)CC[C@@H]2N)cc1OC 1767140 NWEYOHGLPKLTPH-ZANVPECISA-N 250.298 0.982 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)c1sccc1OC(F)F 78995223 CJFYYBGJXGDFPT-UHFFFAOYSA-N 290.251 0.691 0 40 CCAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC)cc1 8225341 FGDFYHVCQXRBOG-UHFFFAOYSA-N 286.353 0.452 0 40 CCAB COC[C@@H](NCC(=O)N1C[C@H](C)O[C@H](C)C1)C1CC1 108493489 VVRNLCDGEQVBQL-NTZNESFSSA-N 270.373 0.637 0 40 CCAB CCCNC(=O)CN1C(=O)N[C@@H](CCSC)C1=O 3296659 XZNIDAZZDAAHBT-QMMMGPOBSA-N 273.358 0.186 0 40 CCAB Cc1cc(C)n(C[C@H](C)CNC(=O)[C@H]2CCC(=O)N2)n1 48285667 ADUYFRJCTUUTLA-BXKDBHETSA-N 278.356 0.531 0 40 CCAB COc1ccc(C[C@H]2SC[C@H](C(=O)O)NC2=O)cc1 62712213 BBPHHHKNGHSEMG-GHMZBOCLSA-N 281.333 0.923 0 40 CCAB COC(=O)Cn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21 3903070 WUDSGFIAKURCIL-IZZDOVSWSA-N 299.286 0.995 0 40 CCAB O=C(O)CCCNC(=O)Cc1n[nH]c(=O)c2ccccc12 13682439 VKPIXRVUPGPIFC-UHFFFAOYSA-N 289.291 0.447 0 40 CCAB CCCN(CCC)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 5214027 ARDJPBBVVZZFHY-SNVBAGLBSA-N 283.415 0.625 0 40 CCAB O=C(CSc1ncnc2[nH]ncc12)NC[C@H]1CCCO1 6315506 QWCIVWUPSJCXGP-MRVPVSSYSA-N 293.352 0.740 0 40 CCAB CC[C@@H](C)NC(=O)C(=O)NC[C@@H]1CCCN1CC 4497940 GCKKTODIRTYWCM-MNOVXSKESA-N 255.362 0.502 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1 8225346 WSBKOKWBRRWJIC-UHFFFAOYSA-N 284.337 0.256 0 40 CCAB COC[C@H](C)NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 8234598 DBDPBBXEFHWIMV-WDEREUQCSA-N 268.357 0.929 0 40 CCAB CN(CC(=O)NCC1=COCCO1)C(=O)c1ccccc1 72303013 OUNINSAXSUVXRV-UHFFFAOYSA-N 290.319 0.763 0 40 CCAB Cc1nn(C)c(C)c1NC(=O)CN1CCn2ccnc2C1 97201494 HXOHAHRXBBTGFT-UHFFFAOYSA-N 288.355 0.688 0 40 CCAB O=S(=O)(CCO)Cc1cnn(-c2ccccc2)c1 97227797 YOZKYBLIXJARKZ-UHFFFAOYSA-N 266.322 0.779 0 40 CCAB Cn1cnc2c1CCN(CCC(=O)N1CCOCC1)C2 71878944 DRNZZCSPWZAYEB-UHFFFAOYSA-N 278.356 0.027 0 40 CCAB CN[C@@H](CCC1CCCCC1)c1ccc2[nH]c(=O)oc2c1 97373836 PCSLCNVDMYWKLD-UHFFFAOYSA-N 288.391 3.742 0 40 CCAB CC[C@@H](O)CN1CCN(C[C@H]2CCCCN2C)CC1 71909517 JQHOFQDMKZKVLL-HUUCEWRRSA-N 269.433 0.859 0 40 CCAB Cc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)n(C)n1 84097734 GJVVGYYKXQGYNE-VIFPVBQESA-N 251.286 0.665 0 40 CCAB CN(C)C(=O)N1CCN(C[C@@H]2CCCCO2)CC1 72278055 YDDBSQMNMVUSFK-LBPRGKRZSA-N 255.362 0.855 0 40 CCAB C[C@H]1CN(C(=O)Cc2nc3ncccn3n2)C[C@@H]1N(C)C 84714298 BAJZCBVSFUHNGM-QWRGUYRKSA-N 288.355 0.075 0 40 CCAB CCCN(C)S(=O)(=O)NCCNc1ccccn1 84750261 FPIUSAYAIZLLFB-UHFFFAOYSA-N 272.374 0.670 0 40 CCAB CC[C@H](CO)N1CCN(C(=O)Cc2ccccc2O)CC1 95977881 RQPCAKPNWXUISE-CQSZACIVSA-N 292.379 0.850 0 40 CCAB COC[C@@H]1CCCN(CCCOC(=O)NC(N)=O)C1 89409921 FFBABHPJUZQAQK-SNVBAGLBSA-N 273.333 0.540 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)NCCc1ccccc1 31971004 RDWXPQUGLILCTP-LLVKDONJSA-N 275.308 0.334 0 40 CCAB CO[C@@H](C)c1nsc(N[C@H]2CC(=O)N(C)C2=O)n1 252481856 CTYHESYLMMTDHO-WDSKDSINSA-N 270.314 0.415 0 40 CCAB C[S@](=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 34547666 FVSDTYGQCVACMH-IWEMQMMOSA-N 265.331 0.733 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2cncs2)CCO1 72368402 PCUPXFIZEBCPBJ-LLVKDONJSA-N 269.326 0.120 0 40 CCAB C[C@](O)(CNC(=O)C(=O)Nc1ccccc1)C1CC1 62021752 UIGYYSSUSBWYLA-AWEZNQCLSA-N 262.309 0.902 0 40 CCAB NC(=O)[C@@H](NCCO)c1ccc(Br)cc1 70453691 FNKMASUJKUVOHN-VIFPVBQESA-N 273.130 0.557 0 40 CCAB CC(=O)N1CCCC[C@@H]1c1ncc(C(N)=O)c(C)n1 72370062 TXYIKFGMPUGAJY-LLVKDONJSA-N 262.313 0.957 0 40 CCAB Cc1cc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)no1 32648471 ZEUKTGZSOHQYIM-MRVPVSSYSA-N 273.314 0.346 0 40 CCAB CC(=O)N(C(C)C)C1CCC(NC(=O)CN)CC1 79417387 FUOVQPPWKAUPFM-UHFFFAOYSA-N 255.362 0.629 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CN2CCC[C@@H](O)C2)cc1 72202889 CLMDFOHIJFWAMX-CYBMUJFWSA-N 298.408 0.894 0 40 CCAB Cc1cccc(CN2CCN3C(=O)N(C)C[C@H]3C2)n1 77266845 NGZXPSSCKPHOOL-ZDUSSCGKSA-N 260.341 0.942 0 40 CCAB biogenic,in-vitro CNC(=O)[C@H]1CN(c2cccc(OC)c2)CCO1 72382111 AOYMRKIBQZRSIB-GFCCVEGCSA-N 250.298 0.646 0 40 CCAB COCc1noc([C@@H](C)N[C@@H]2CCCC[C@@H]2C(N)=O)n1 131089373 QTKBYEMQKUSUCP-KXUCPTDWSA-N 282.344 0.911 0 40 CCAB CC(C)Nc1ncc(CN[C@@H](C(=O)O)[C@@H](C)O)cn1 225694106 DNHDQYHOPYBCIV-PSASIEDQSA-N 268.317 0.221 0 40 CCAB NC(=O)c1cc(C2CCN(C(=O)C3CC3)CC2)n[nH]1 225558154 DKSXSOQXIOECAG-UHFFFAOYSA-N 262.313 0.625 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CC(=O)N(C2CC2)C1 42368993 YUAIOJJHICYANJ-WDEREUQCSA-N 276.340 0.399 0 40 CCAB CS(=O)(=O)N1CCC[C@]12CCCN(c1ncccn1)C2 96215122 QBLQUKBOELLEAC-ZDUSSCGKSA-N 296.396 0.871 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@H](C)c1nc[nH]n1)C1CCCC1 95405469 UBMFPXDCWNVFGL-KCJUWKMLSA-N 279.344 0.677 0 40 CCAB CO[C@H]1CCCC[C@@H]1NC(=O)N1CCN2CCOC[C@H]2C1 333022987 AIZUHERZMAJITO-RDBSUJKOSA-N 297.399 0.670 0 40 CCAB COCCCN1C[C@]2(CCCCN2C(=O)COC)CC1=O 96071715 AFDXAXOABDNGQS-HNNXBMFYSA-N 298.383 0.653 0 40 CCAB CC(C)OCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 95495830 BLTYHKOYVOKCHR-OXIQGZBJSA-N 295.335 0.668 0 40 CCAB CN(C)C(=O)[C@H]1COC2(CCN(c3ncccn3)CC2)C1 96224874 CKNFKYQUQHRCOA-GFCCVEGCSA-N 290.367 0.940 0 40 CCAB O=C(N[C@@H]1CCc2[nH]c(=O)ccc2C1)c1ccnnc1 96189602 VQVVZTONCIDYNX-LLVKDONJSA-N 270.292 0.452 0 40 CCAB CNC(=O)CN1CCC(NCc2cccn2C)CC1 50595387 NZJWNVFTZKPCKO-UHFFFAOYSA-N 264.373 0.325 0 40 CCAB COC(=O)[C@@H]1CCCCC[C@H]1N[C@H]1CCN(C)C1=O 253370577 SOKVCMFCGARFLR-UTUOFQBUSA-N 268.357 0.929 0 40 CCAB NC(=O)c1cncnc1[C@@H]1CCN(c2ncccn2)C1 257226778 FMCUZXJLYMXPNE-SECBINFHSA-N 270.296 0.359 0 40 CCAB Cn1cncc1CN1CCCC[C@@H]1CNC(=O)CCN 261941829 DUCGYUZPRWQLTA-GFCCVEGCSA-N 279.388 0.240 0 40 CCAB COCC(=O)N1CC2(C[C@H](Oc3ccccn3)CCO2)C1 575402972 GJROAJXCVOKKQJ-GFCCVEGCSA-N 292.335 0.867 0 40 CCAB Cc1cc(CN2Cc3ccnn3CC[C@H]2CO)no1 585097423 LNGNQXTZFQJKFE-ZDUSSCGKSA-N 262.313 0.946 0 40 CCAB COC(=O)c1ccc(OCCN2CCNC(=O)C2)cc1 51261294 GURNPHRUUFBCRW-UHFFFAOYSA-N 278.308 0.284 0 40 CCAB COCCS(=O)(=O)N1C[C@H]2CCCN2C[C@H]1C 72282411 NVBAYFHCQXTKAV-GHMZBOCLSA-N 262.375 0.131 0 40 CCAB C[C@@]1(C(=O)N2CCOCC2)CN(C2CCOCC2)CCO1 72379750 MFVWVNPTLXOXPN-HNNXBMFYSA-N 298.383 0.115 0 40 CCAB C[C@H](C(=O)O)N1CCN(c2ccnc(N(C)C)n2)CC1 84461827 HLTUEEAZQAAGHP-SNVBAGLBSA-N 279.344 0.138 0 40 CCAB Cc1csc([C@@H](C)NC(=O)c2cn(CC(=O)O)nn2)n1 90719886 UKTXMWDFBJSPNP-SSDOTTSWSA-N 295.324 0.619 0 40 CCAB COc1ccccc1S(=O)(=O)NCC(=O)C1CC1 95458384 ZKZLRXSBPAXBMV-UHFFFAOYSA-N 269.322 0.953 0 40 CCAB COc1cccc(OC(=O)CNS(C)(=O)=O)c1 216396371 LENWIYDIXIACMD-UHFFFAOYSA-N 259.283 0.150 0 40 CCAB CC1(C)OC[C@@H]([C@@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@H]32)O1 5455034 JWWCLCNPTZHVLF-WYCDGMCDSA-N 260.286 0.375 0 40 CCAB Cc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)O)cc1 16291975 VXIQBQOLCGVSAQ-SECBINFHSA-N 250.254 0.053 0 40 CCAB Nc1nc(N)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c2n1 1716544 WEAIDDOLGAIXED-UHFFFAOYSA-N 299.294 0.828 0 40 CCAB in-vitro Cc1nnsc1C(=O)N1CCC(N2CC[C@H](O)C2)CC1 225627024 GOPPWCIURKMLKL-NSHDSACASA-N 296.396 0.518 0 40 CCAB CCn1cc(-c2noc(CNC(=O)C3CC3)n2)cn1 575414841 XKMSPUMOEQYZRL-UHFFFAOYSA-N 261.285 0.979 0 40 CCAB O=C1NC(=O)C2(CCN(c3nc4ccccc4[nH]3)CC2)N1 1888882174 RTCLNJRBEZYIGK-UHFFFAOYSA-N 285.307 0.741 0 40 CCAB O=C(NC(CO)CO)c1ccc(Br)cc1 6225359 NDDIEROWYKMCEL-UHFFFAOYSA-N 274.114 0.532 0 40 CCAB COc1ncc(Cl)c(N(C)CC(C)(CO)CO)n1 91503317 UFYDAEPUEJQRSP-UHFFFAOYSA-N 275.736 0.566 0 40 CCAB O=C(CSc1nc2ncccc2[nH]1)N1CCOCC1 32611 POZYGISXDJXMCZ-UHFFFAOYSA-N 278.337 0.909 0 40 CCAB CCOC(=O)CSc1nnc2[nH]c(=O)cc(C)n12 4249981 DDYKUQRGJDNOPG-UHFFFAOYSA-N 268.298 0.381 0 40 CCAB CN1C[C@@H](C(=O)NCc2cnn(-c3ccccc3)c2)CC1=O 40510418 LKBJRPPSWRSIIG-ZDUSSCGKSA-N 298.346 0.967 0 40 CCAB CCn1cc(S(=O)(=O)N(C)Cc2ccnn2C)c(C)n1 20602508 GYVRPEFWCHPWMV-UHFFFAOYSA-N 297.384 0.766 0 40 CCAB COc1ccnc(N2CCN(C(=O)c3ccncc3)CC2)n1 52723044 NPWZFZBCNVGVJT-UHFFFAOYSA-N 299.334 0.843 0 40 CCAB Cc1csc(=O)n1CCC(=O)NC[C@H]1CCOC1 41370980 NBWZJUGCYVMXTA-SNVBAGLBSA-N 270.354 0.761 0 40 CCAB O=C(NC[C@H]1CCOC1)c1ccc(N2CCOCC2)nc1 41370047 CHIATVSHCAJSSA-GFCCVEGCSA-N 291.351 0.685 0 40 CCAB CS(=O)(=O)NCC(=O)Nc1ccc(F)c(F)c1F 46704954 SLUHEMXRGGPDNO-UHFFFAOYSA-N 282.243 0.592 0 40 CCAB Nc1nn(CCO)c2c1[C@H](c1ccco1)CC(=O)N2 77101481 KBZXIGZSPKHDFD-ZETCQYMHSA-N 262.269 0.525 0 40 CCAB CS(=O)(=O)Nc1cccc(NS(C)(=O)=O)c1 1561875 PXOGNCFAMBPAMU-UHFFFAOYSA-N 264.328 0.430 0 40 CCAB O=C(C[C@@H]1NC(=O)c2ccccc21)N=c1[nH]cc[nH]1 79489237 VSFJDVZXPFBABE-JTQLQIEISA-N 256.265 0.645 0 40 CCAB Cc1ccnn1CCCNC(=S)NCCCN(C)C 2791649 CZURHQSMPMMKGV-UHFFFAOYSA-N 283.445 0.997 0 40 CCAB COC(=O)C(=N)NC[C@@H](C)NC(=O)c1ccccc1 6442827 SMGAYMBXOWASIR-SECBINFHSA-N 263.297 0.545 0 40 CCAB O=C(NC[C@@H]1CCCS1)N[C@@H]1CCCCNC1=O 176915685 UMUXREYABWOIBN-VHSXEESVSA-N 271.386 0.850 0 40 CCAB CN(CCOc1cccc(Cl)c1)C(=O)[C@H]1C[C@H](O)CN1 37802280 PEBFSAZAWPQCKS-WCQYABFASA-N 298.770 0.900 0 40 CCAB O=C(Cn1cnnn1)NC[C@@H]1CCCc2ccccc21 44623424 LJIRSEDZKAXAEO-LBPRGKRZSA-N 271.324 0.909 0 40 CCAB Cc1noc(CCCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1 44939323 SHGHQTRPGZMITD-SECBINFHSA-N 287.341 0.004 0 40 CCAB COc1ccccc1CSc1nnc(C)c(=O)n1N 21374917 AKOUPXYNXQBLKH-UHFFFAOYSA-N 278.337 0.961 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)COCC(F)(F)F 48333480 UQXICQHBFNAPNH-QMMMGPOBSA-N 265.235 0.967 0 40 CCAB CCNC(=O)CNC(=O)c1[nH]c(C)c(C(C)=O)c1C 12876048 UESVXFRUMLNRCK-UHFFFAOYSA-N 265.313 0.700 0 40 CCAB Cn1ncc2c(NCCCS(C)(=O)=O)ncnc21 38048455 CKXDKMDGQNQGDU-UHFFFAOYSA-N 269.330 0.210 0 40 CCAB Cc1ncc(C(=O)NCCN2CCOCC2)s1 63500415 YJEYLRWTFUABCW-UHFFFAOYSA-N 255.343 0.514 0 40 CCAB C[C@H](NC(N)=O)C(=O)OCCOc1ccc(F)cc1 6078664 XOMXMGQUVJAHHO-QMMMGPOBSA-N 270.260 0.805 0 40 CCAB Nc1nc(SCC(=O)NC(=O)Cc2ccccc2)n[nH]1 6104160 LDXLBHJTQXRBGG-UHFFFAOYSA-N 291.336 0.365 0 40 CCAB Cc1ccc(CNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 6498894 CMTPNCFNMZIPCE-UHFFFAOYSA-N 299.334 0.881 0 40 CCAB CC[C@H](C)NC(=O)COC(=O)CNC(=O)c1ccccc1 5715781 CMFHIUZOIHKKAI-NSHDSACASA-N 292.335 0.874 0 40 CCAB O=C(O)CCN(C[C@H]1CCCO1)C(=O)[C@H]1CCCO1 71729817 DFVJFCLEOWXIEO-GHMZBOCLSA-N 271.313 0.648 0 40 CCAB C[C@@H]1CC[C@@H](C(N)=O)CN1S(=O)(=O)c1cccnc1 72002534 DZJUYXFFYVWHSF-NXEZZACHSA-N 283.353 0.356 0 40 CCAB O=C(NCCCn1ccnc1)C(=O)Nc1ccncc1 9855746 LBZBPXFIHBRHIP-UHFFFAOYSA-N 273.296 0.423 0 40 CCAB CC(C)(C)OC(=O)N1CCC(S(N)(=O)=O)CC1 97053514 UWKMBLJEIZMDIM-UHFFFAOYSA-N 264.347 0.674 0 40 CCAB in-vitro COC[C@@H](NC(=O)Cn1ncc2ccccc21)C(=O)OC 95465966 OJOCDYQPNIKKNU-LLVKDONJSA-N 291.307 0.341 0 40 CCAB Cn1cc([C@H]2CCCN2CC(=O)N2CCNC2=O)cn1 89755368 GFLJCJNFBNNIRY-LLVKDONJSA-N 277.328 0.109 0 40 CCAB CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCCNC1=O 42478542 VJUMPHFDYOBTEY-SNVBAGLBSA-N 299.371 0.686 0 40 CCAB O=C(CSc1cn[nH]c(=O)n1)Nc1ccccc1 31773884 KFDVIXMRBJHWHP-UHFFFAOYSA-N 262.294 0.896 0 40 CCAB CN(Cc1ccc(Br)nc1)C(=O)CN 79421520 RGXYVEROZAMXFA-UHFFFAOYSA-N 258.119 0.761 0 40 CCAB COC[C@](C)(O)CNC(=O)c1cccc(OC)c1OC 70643894 HUICWGJAWSDFOH-CQSZACIVSA-N 283.324 0.831 0 40 CCAB Cc1c(C(N)=S)nnn1-c1ccc2c(c1)OCCO2 71289421 FPWUSCWUGOCDEE-UHFFFAOYSA-N 276.321 0.981 0 40 CCAB c1cnc(-n2ncc3c(N[C@H]4CCOC4)ncnc32)nc1 188887029 BHNMKIJFMLYPAK-VIFPVBQESA-N 283.295 0.806 0 40 CCAB CS(=O)(=O)c1ncc(CO)n1Cc1ccco1 47219254 GEAFMJJRIXDIHM-UHFFFAOYSA-N 256.283 0.420 0 40 CCAB O=C(c1ccco1)N1CCN(C[C@@H](O)C2CC2)CC1 85436666 UMFLHXOMXBLBHJ-GFCCVEGCSA-N 264.325 0.808 0 40 CCAB Cc1noc(-c2cn(CCNC(=O)c3ccoc3)nn2)n1 225577282 BPOAEXDYBDPZDZ-UHFFFAOYSA-N 288.267 0.660 0 40 CCAB NC[C@H]1CCCC[C@@H]1NS(=O)(=O)CCCF 225479002 FVNUIRJBMXXEPM-ZJUUUORDSA-N 252.355 0.783 0 40 CCAB CC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@H]1CCOC1 89954574 MQXFRAIRIBUBEI-JSGCOSHPSA-N 274.320 0.869 0 40 CCAB COc1ccc(Cl)cc1-n1c(=O)cc(C(=O)O)[nH]c1=O 222650932 AIDOVVPSHONORW-UHFFFAOYSA-N 296.666 0.886 0 40 CCAB C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCOCC1 49465199 VDADBCDYBAJCQW-SNVBAGLBSA-N 280.299 0.803 0 40 CCAB O=C(Cn1cnnn1)N1CCC[C@@H](Nc2ccccc2)C1 95427754 RASLIZJJTJOUMG-CYBMUJFWSA-N 286.339 0.776 0 40 CCAB Cc1cnc(C(=O)N2CC[C@]3(C[C@@H]3C(=O)N(C)C)C2)cn1 96075895 FBCUMNPNXGOIRQ-ABAIWWIYSA-N 288.351 0.725 0 40 CCAB O=C(O)CCC1CCN(C(=O)CCn2cncn2)CC1 50922491 BKHORQAQUKVXHS-UHFFFAOYSA-N 280.328 0.772 0 40 CCAB COC(=O)Cc1cc(O)n(-c2nc(C)cc(C)n2)n1 100012164 KZRNTBZWDHTBGE-UHFFFAOYSA-N 262.269 0.700 0 40 CCAB O=C1CCCN1CC(=O)N1CCO[C@H](c2ccncc2)C1 257329886 XLXVLVXMAKGVNW-ZDUSSCGKSA-N 289.335 0.604 0 40 CCAB CN(C)C(=O)c1cnn2c([C@@H]3CCCN3)ccnc12 257339313 ZBFOPOASHVNCRT-JTQLQIEISA-N 259.313 0.856 0 40 CCAB Cn1cncc1CN1CCN(c2cncc3ncnn23)CC1 275685084 MFECVZUMLLVBGO-UHFFFAOYSA-N 298.354 0.180 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(C(=O)c2c[nH]nc2C)C1 585275502 FLSXCMCSVRXLKU-AWEZNQCLSA-N 294.355 0.211 0 40 CCAB CO[C@H]1CN(Cc2coc(C)n2)C[C@H]1CC(=O)N(C)C 585276531 PMGKBUOVNRCOAU-YPMHNXCESA-N 281.356 0.908 0 40 CCAB O=C(/C=C/c1cnc[nH]1)N1CC[C@@]2(CCCO2)C(=O)C1 585292229 ZCLAVWNQERCADP-HSWBROFVSA-N 275.308 0.774 0 40 CCAB CC(=O)N1CCN(CC2(O)CCCCCC2)C[C@@H](CO)C1 585284691 VGVLCLAPEQWIBU-OAHLLOKOSA-N 298.427 0.844 0 40 CCAB COC(=O)CCCNC(=O)CNC(=O)NC1CCCCC1 56202789 WGDYVYQXOSARQY-UHFFFAOYSA-N 299.371 0.688 0 40 CCAB CCN(CCC(=O)O)S(=O)(=O)N1CCC(C)CC1 38023489 WALLYDYCFMVNOB-UHFFFAOYSA-N 278.374 0.760 0 40 CCAB Cc1cc([C@@H]2CCCN(CCCS(N)(=O)=O)C2)n[nH]1 89599044 HQULKDXUFOFQIT-LLVKDONJSA-N 286.401 0.576 0 40 CCAB O=S(=O)(C1CC1)N1CC[C@H](Oc2ncc(F)cn2)C1 407947126 IFOROCDOGSTRAH-VIFPVBQESA-N 287.316 0.561 0 40 CCAB CC(C)[C@H](C(N)=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 5368565 JQPCUQINUOOTDL-NZHYYXIDSA-N 264.325 0.527 0 40 CCAB Cc1nc2ccc(N)cc2c(=O)n1CCN1CCOCC1 19286560 ISUPVYFOCGPNJW-UHFFFAOYSA-N 288.351 0.619 0 40 CCAB CC(=O)c1c(C)nn(CC(=O)N[C@H]2CCCN(C)C2)c1C 19578025 DUSPWFZBHOXNKS-ZDUSSCGKSA-N 292.383 0.913 0 40 CCAB O=[P@@](O)(CN1CCOCC1)[C@@H]1CCCC[C@H]1O 19730792 GQOFMOILUKYYEW-GHMZBOCLSA-N 263.274 0.850 0 40 CCAB CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)O1 1866139 QKPIXQGRPBEVLX-IJJXPJNWSA-N 274.269 0.548 0 40 CCAB Cc1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)nc1 10429872 PUARZNYDMRCSFO-UHFFFAOYSA-N 298.306 0.472 0 40 CCAB O=C1C[C@H](NC(=O)c2ccc(Cl)cc2)C(=O)N1 6590322 MDBWIEUHELXSEL-QMMMGPOBSA-N 252.657 0.485 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]21 1074246102 ZQMSQHGLCBSETM-STQMWFEESA-N 263.341 0.950 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)c1ccnnc1 2055730076 XFEOLAABQIGCEV-VIFPVBQESA-N 274.280 0.244 0 40 CCAB CCS(=O)(=O)NC(=N)NCCc1ccccc1 22625412 PTXMTXFADSMIPV-UHFFFAOYSA-N 255.343 0.693 0 40 CCAB Cc1cc(OC2CN(C(=O)c3cnccn3)C2)cc(=O)o1 206956239 UPQFOGUHPRAWIU-UHFFFAOYSA-N 287.275 0.642 0 40 CCAB C/C=C/C(=O)O[C@H](C)[C@H](O)/C=C/[C@H](O)[C@@H]1CCC(=O)O1 2332241749 AXUVDXNZZQMYGZ-FPZOSCAUSA-N 284.308 0.478 0 40 CCAB CONC(=O)c1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1 30041156 OVAKIKNAYDJDGX-UWVGGRQHSA-N 265.313 0.986 0 40 CCAB CN(C)S(=O)(=O)c1ccc(SCCO)nc1 31745420 SWLDUWCQLRFUQI-UHFFFAOYSA-N 262.356 0.416 0 40 CCAB CCC(CC)NC(=O)Cn1nc(-n2cncn2)ccc1=O 40539765 FLRRGYGKIPDMKK-UHFFFAOYSA-N 290.327 0.129 0 40 CCAB CC1CCN(S(=O)(=O)N[C@@H]2CCCCNC2=O)CC1 40527145 AIKNUGCCFBZHJH-LLVKDONJSA-N 289.401 0.221 0 40 CCAB COC(=O)CCNC(=O)c1cc(=O)[nH]c2ccccc12 20715614 KCMBTWZGDKYZKN-UHFFFAOYSA-N 274.276 0.821 0 40 CCAB COC[C@@H](C)NC(=O)[C@@H]1CCCN(c2cnccn2)C1 32778282 QXPGKBJDRWAXFW-VXGBXAGGSA-N 278.356 0.844 0 40 CCAB O=C1[C@@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccccc1 275043 KZLYJYOGHUSRFA-MCYUEQNJSA-N 271.272 0.492 0 40 CCAB CC(=O)NCCC(=O)Nc1ccc(N2CCOCC2)cc1 2662187 NVCMPSOBWMDQMR-UHFFFAOYSA-N 291.351 0.988 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(C(=O)c2ccoc2C)C1 92570203 TYUCWDDBBRAURZ-JTQLQIEISA-N 286.353 0.742 0 40 CCAB O=C(NCCN1CCOCC1)c1cc(C2CC2)[nH]n1 41452495 YSENYDAWGCSAGW-UHFFFAOYSA-N 264.329 0.349 0 40 CCAB CSCC[C@@H]1NC(=O)N(CCc2cnn(C)c2)C1=O 77238368 HQJZUUZBFAJTLT-JTQLQIEISA-N 282.369 0.636 0 40 CCAB COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C(C)C)C(=O)[C@H]13)O2 4064035 JRWQJZGOGNTXGY-KEPMVKOISA-N 251.282 0.350 0 40 CCAB biogenic CCOCCCNC(=O)C(=O)NCc1ccncc1 6630733 VSDZUQMSAMNSRD-UHFFFAOYSA-N 265.313 0.241 0 40 CCAB CN1CCN(CC(=O)N2CC(=O)Nc3ccccc32)CC1 22870922 DYUFHDKVFGGLNZ-UHFFFAOYSA-N 288.351 0.219 0 40 CCAB NC(=O)CN1CCN(CCOc2cccc(Cl)c2)CC1 54977752 JKQPNUJJOBSDQG-UHFFFAOYSA-N 297.786 0.822 0 40 CCAB CCN(C(C)=O)[C@H]1CC[C@H](NC(=O)[C@H](C)N)CC1 100177660 BPUWEXIETKKOOD-ZMLRMANQSA-N 255.362 0.629 0 40 CCAB COc1ccc(-n2nc(C(C)=O)c(=O)[nH]c2=O)cc1 1383297 INDANFLNUJWOPV-UHFFFAOYSA-N 261.237 0.132 0 40 CCAB C[C@H]1CO[C@H](C)CN1CC(=O)NC[C@@H]1CCCO1 106558665 ZINMKISNGVQWRT-TUAOUCFPSA-N 256.346 0.391 0 40 CCAB Cc1cnn(C[C@H]2CCCN2C[C@@H](O)Cn2cccn2)c1 106787044 CWUCRLACRHTBTM-HUUCEWRRSA-N 289.383 0.914 0 40 CCAB CC(C)[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N(C)C 106901602 CUPNOGUKSFKYMH-MNOVXSKESA-N 276.402 0.218 0 40 CCAB Cc1ccc(CN(C)S(=O)(=O)N2CCOCC2)o1 44896146 DEENOEROSSCZOL-UHFFFAOYSA-N 274.342 0.597 0 40 CCAB COCCN1CCN(C(=O)N2CCCCC2)CC1 58210547 GBWZLXBPBJQCNV-UHFFFAOYSA-N 255.362 0.856 0 40 CCAB COC(=O)C[C@H]1CNN(c2nc(C)cc(C)n2)C1=O 22126918 NMTMULNKFKYMPK-VIFPVBQESA-N 264.285 0.124 0 40 CCAB CCOn1nnc2ccc(S(=O)(=O)N(C)C)cc21 12735342 WBNOBIYJFPRFLD-UHFFFAOYSA-N 270.314 0.130 0 40 CCAB COC(=O)c1cc(I)n(C)n1 66339090 HYDPNCNQIISDFL-UHFFFAOYSA-N 266.038 0.811 0 40 CCAB CS(=O)(=O)CCS(=O)(=O)c1ccc(N)cc1 42193071 VPXFZKBEBVKGLV-UHFFFAOYSA-N 263.340 0.087 0 40 CCAB Cc1nn(CS(=O)(=O)CC(=O)O)c(C)c1Cl 2554726 PSLOTKRMKSLYBG-UHFFFAOYSA-N 266.706 0.610 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1 48707696 UXYFDFIFACOEAI-SECBINFHSA-N 278.374 0.935 0 40 CCAB in-vitro CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1N 3886734 DGQWBLSNJWYMSD-UHFFFAOYSA-N 285.369 0.722 0 40 CCAB CN1C(=O)C(=C(N)COc2ccccc2)C(=O)N(C)C1=O 4002689 BVOPBTAQOJFTBL-UHFFFAOYSA-N 289.291 0.329 0 40 CCAB O=C(NC[C@@H](O)CN1CCCCC1)Nc1cn[nH]c1 65449397 TWTMGZBNPLRZPA-LLVKDONJSA-N 267.333 0.378 0 40 CCAB CNC(=O)CCCNCc1c(C)nn(C)c1N(C)C 65474730 QMDADTIHUVJPNN-UHFFFAOYSA-N 267.377 0.410 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)Nc2nc(C)cs2)CCO1 96005565 VSYZYNLXZCKDFU-QMMMGPOBSA-N 284.341 0.430 0 40 CCAB O=C(O)C1=C[C@@H](c2ccccc2F)n2nnnc2N1 4998551 WVWHNVZWMSFXLK-VIFPVBQESA-N 261.216 0.796 0 40 CCAB C[C@@H]1Cc2ccccc2N1CC(=O)N1CCNC1=O 7587593 IUZJAHCJUUKMFP-SNVBAGLBSA-N 259.309 0.989 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)CCn2ccnn2)no1 72299057 ICWMXKCGCUNSER-JTQLQIEISA-N 276.300 0.723 0 40 CCAB Cn1ncc2c(N[C@H]3CCCS(=O)(=O)C3)ncnc21 69145083 HFNTUXRJFRTQJT-QMMMGPOBSA-N 281.341 0.352 0 40 CCAB COCCO[C@@H](C)C(=O)N1CCC[C@H](n2cncn2)C1 72284779 FJCVLSZVMPTNPG-RYUDHWBXSA-N 282.344 0.493 0 40 CCAB CS(=O)(=O)Cc1nnc(-c2cccc(C(=O)O)c2)o1 70133798 SZVBQCXQIISJBO-UHFFFAOYSA-N 282.277 0.979 0 40 CCAB in-vitro Cc1nnc2n1CCN(C(=O)c1cccc3c1OCO3)C2 69510836 MRDSCDSEALXYAY-UHFFFAOYSA-N 286.291 0.971 0 40 CCAB CCn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12 8654320 LJOGTCFHKUOCEV-UHFFFAOYSA-N 261.285 0.313 0 40 CCAB CC[C@H]1CN(C(=O)CN2CCn3c(C)nnc3C2)CCO1 69950049 IQUJFWCPPXRXRH-LBPRGKRZSA-N 293.371 0.040 0 40 CCAB Cc1nc(CN2CCc3nn(C)c(=O)cc3C2)oc1C 72302465 PPPLYXGXHOVFDN-UHFFFAOYSA-N 274.324 0.943 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2F)CCN1 88059466 HVKUXPSQNMZYFU-QMMMGPOBSA-N 276.308 0.947 0 40 CCAB C[C@@](O)(CNc1ncccc1F)CN1CCOCC1 95972042 BVRWRBGPSKYRDE-CYBMUJFWSA-N 269.320 0.716 0 40 CCAB Cn1cc(CNC[C@@H]2CCCN2c2cccnn2)cn1 75128958 UVABDFCULZNBMG-ZDUSSCGKSA-N 272.356 0.969 0 40 CCAB COCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O 70460599 CPDGTYPAFZOCLH-UHFFFAOYSA-N 278.264 0.425 0 40 CCAB COc1ccc2c(c1OC)C(=O)N(c1nnn[nH]1)C2=O 71784881 OHULBXFJVDLLIP-UHFFFAOYSA-N 275.224 0.018 0 40 CCAB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 218368320 USRFBBREVMITDA-STQMWFEESA-N 284.377 0.730 0 40 CCAB C[C@H]1CN(C(=O)CN)CCN1C(=O)OC(C)(C)C 79419980 OQCIUQPEPIGXIT-VIFPVBQESA-N 257.334 0.413 0 40 CCAB Cc1nn(C)c(C)c1Nc1ncnc2c1NC(=O)CN2 41121413 JKUICWSGGAUQNU-UHFFFAOYSA-N 273.300 0.935 0 40 CCAB Cc1cncc(N2CCN(S(=O)(=O)C3CC3)CC2)n1 528118130 MRTVXAPUMRLHAM-UHFFFAOYSA-N 282.369 0.399 0 40 CCAB O=C(NCC[C@@H](O)C1CC1)C(=O)NCc1ccc(F)cc1 77108313 ZHLNPMFTQWJAIA-CYBMUJFWSA-N 294.326 0.719 0 40 CCAB CCOC(=O)[C@@H]1CN(C(=O)C(F)(F)F)CCC1=O 49587273 SOASWEZZIQWPHL-ZCFIWIBFSA-N 267.203 0.529 0 40 CCAB C[C@H]1CCCN1C(=O)C1=NO[C@]2(CCCNC2)C1 96157273 XUDAGHOQWKRMMP-GXFFZTMASA-N 251.330 0.896 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ncccn1 245241008 WHFZYDKUFROWRU-AXTSPUMRSA-N 259.265 0.938 0 40 CCAB Cn1cc(NC(=O)c2cccnc2N2CCOCC2)cn1 24585421 RRJZZUMPYVLLJK-UHFFFAOYSA-N 287.323 0.904 0 40 CCAB CCOc1ncccc1C(=O)N1CCO[C@](C)(C(N)=O)C1 257329108 XIMBPNMTVOSGMP-AWEZNQCLSA-N 293.323 0.197 0 40 CCAB CCO/C=c1\sc2nc(-c3ccncc3)nn2c1=O 256028160 XBOCQOOGRXTANK-CLFYSBASSA-N 274.305 0.706 0 40 CCAB CNC(=O)C[C@H]1CN(C2CCOCC2)Cc2ccnn21 585112092 KXUJEJTYSQFBJE-ZDUSSCGKSA-N 278.356 0.555 0 40 CCAB O=C([C@@H]1CCCO1)N1CCN(c2nccs2)C(=O)C1 1565521880 FKNXWQMNSTYBDE-VIFPVBQESA-N 281.337 0.497 0 40 CCAB O=C(Cc1ccc(F)cc1F)N[C@@H]1CCS(=O)(=O)C1 87005386 JZJJYJVOKWJQNT-SNVBAGLBSA-N 289.303 0.811 0 40 CCAB O=C(NCC[C@@H](O)c1ccoc1)C(=O)Nc1ccon1 90613165 QRKTUIOUQHPLGP-SECBINFHSA-N 279.252 0.446 0 40 CCAB O=C(NC[C@]1(O)CCOC1)c1cc(Cl)ccn1 95438462 LPSGPURISDDLDH-LLVKDONJSA-N 256.689 0.616 0 40 CCAB O=C(N[C@H]1CCOc2ccccc21)[C@H]1COCCN1 88358880 OKXXBHLFJMQAPC-NWDGAFQWSA-N 262.309 0.615 0 40 CCAB COCCNC(=O)[C@@H](C)N(C)Cc1cc(C)on1 95430155 FCIRSYGRSUBYLO-SNVBAGLBSA-N 255.318 0.566 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)NC2=O)C1 238115158 IZUKFNNAOWNQGT-GFCCVEGCSA-N 254.286 0.660 0 40 CCAB COC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O 238359343 DWTZTQMVTSEJHK-MRVPVSSYSA-N 285.296 0.555 0 40 CCAB Cc1cc2c(cc3c(=O)n(CC(N)=O)nc(C)n32)s1 12115320 TWAWXZKAGALGLW-UHFFFAOYSA-N 276.321 0.813 0 40 CCAB COc1ccc(NC(=O)NN2CCN(C)CC2)cc1 15952164 OXCNOKFHYLSZRF-UHFFFAOYSA-N 264.329 0.979 0 40 CCAB CN(CC1(C)COC1)C(=O)CNc1ccc2nncn2n1 19656127 AGSOZOYNDHFJCE-UHFFFAOYSA-N 290.327 0.031 0 40 CCAB O=C(NCCN1CCOCC1)[C@H]1C[C@H]2CC[C@@H]1C2 19720758 QAQUNHWXVGVPDJ-XQQFMLRXSA-N 252.358 0.871 0 40 CCAB C[C@H]1CC(=O)N=C(S[C@@H]2CCS(=O)(=O)C2)N1 5533264 CHMSYQJCTTXLJQ-NKWVEPMBSA-N 262.356 0.171 0 40 CCAB O=C1NCCN1C(=O)N1CCC(n2nccn2)CC1 238842474 HXKRZYWWNLAENW-UHFFFAOYSA-N 264.289 0.060 0 40 CCAB Cc1nc2sccc2c(=O)n1CCNS(C)(=O)=O 238884312 PTVGBQCCTPPMJP-UHFFFAOYSA-N 287.366 0.316 0 40 CCAB CN1C[C@]2(CCN(C(=O)C3CCOCC3)C2)COCC1=O 2037985134 YOJHUFZNSVTELW-HNNXBMFYSA-N 296.367 0.120 0 40 CCAB COC(=O)CSC1=NN1c1cc(C)nc(N)n1 119023 WWGGMRQXRYWVQQ-UHFFFAOYSA-N 253.287 0.364 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)O)cc1 2598890 PCZMDMOEFYSSGY-SNVBAGLBSA-N 255.295 0.843 0 40 CCAB O=C(O)CCCCCCCC(=O)OC[C@@H](O)CO 35465472 BQRISQXLSXCXSC-JTQLQIEISA-N 262.302 0.698 0 40 CCAB biogenic,in-vitro COc1cc(O)c2c(c1C)[C@@](C)(O)[C@@H](CO)OC2=O 31162196 CUCFSOKADUSMPF-RNCFNFMXSA-N 268.265 0.448 0 40 CCAB biogenic,in-vitro Cn1c(C(=O)NCCN2CCOCC2)cc2occc21 40285015 UKIIEFIVPICVCL-UHFFFAOYSA-N 277.324 0.833 0 40 CCAB O=C(NC[C@H]1COc2ccccc2O1)N1CCC[C@H](O)C1 40520646 DZEKDIQFGUIKSX-RYUDHWBXSA-N 292.335 0.993 0 40 CCAB C[C@@H](O)CNS(=O)(=O)c1c[nH]c2ncccc12 40503928 MDTBHTSAZMWCDZ-SSDOTTSWSA-N 255.299 0.222 0 40 CCAB CC(=O)NCC(=O)NCC(=O)NCC1CCCCCCC1 60397472 UCVBRALYIMAWBA-UHFFFAOYSA-N 297.399 0.715 0 40 CCAB COC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(C(C)C)C(=O)[C@@H]13)O2 490891 JRWQJZGOGNTXGY-XHSYRHOGSA-N 251.282 0.350 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)Cn2ccccc2=O)no1 76043431 JBUBVRAZJVCQRX-NSHDSACASA-N 288.307 0.903 0 40 CCAB COc1ccc2c(c1)C(=O)[C@@H](CO)[C@H](C(=O)O)C2 1593401 GNQKOCHJWDIDOO-MNOVXSKESA-N 250.250 0.743 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NC[C@@H]1CCCO1 22620900 VFNJQNKYGMMMDZ-NSHDSACASA-N 251.330 0.875 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)[C@H]1CC(=O)N(C2CC2)C1 42369003 YUAIOJJHICYANJ-MNOVXSKESA-N 276.340 0.399 0 40 CCAB C[C@H](CNC(=O)c1cccc2c1OCCO2)C(=O)O 54333441 SGHKHVUQQYUNME-MRVPVSSYSA-N 265.265 0.908 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(C(=O)NCC(C)C)C[C@H]1O2 101858733 RZJPQAVQWLVBER-GARJFASQSA-N 269.345 0.187 0 40 CCAB CN1CC[C@]2(CCCN(C(=O)[C@H]3CCOC3)CC2)C1=O 108536209 ZVBZHUGCFCAHKR-WFASDCNBSA-N 280.368 0.884 0 40 CCAB COC(=O)[C@H](NC(=O)Cc1c(C)nn(C)c1C)C(C)C 35175854 CRENJJSCSMCEGJ-CYBMUJFWSA-N 281.356 0.893 0 40 CCAB O=S1(=O)C[C@H]2CN(Cc3ccccc3)C[C@@H](C1)[C@@H]2O 100558582 WGQNFAJGOPSXRT-BTTYYORXSA-N 281.377 0.524 0 40 CCAB CCc1ccc(NCC(=O)NC(N)=O)c(C(=O)OC)c1 57860083 YOJPRCGASZWBQV-UHFFFAOYSA-N 279.296 0.642 0 40 CCAB Cc1ccc(/C=C/C(=O)N[C@@H]2CCS(=O)(=O)C2)o1 44871464 NGZNGYGXRHAJLI-ORAHPGNNSA-N 269.322 0.905 0 40 CCAB C[C@@H](C(=O)NCCC(=O)O)n1cnc2ccccc2c1=O 2131777 ODVNSXYBRJADCU-VIFPVBQESA-N 289.291 0.548 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)NCc1ccco1 44945372 UNDVDOBDRYBUFC-NSHDSACASA-N 267.329 0.800 0 40 CCAB CC[C@@H](CO)NC(=O)NC1CCN(c2ncccn2)CC1 44946625 RMDDPQSXYIHZQW-NSHDSACASA-N 293.371 0.516 0 40 CCAB O=C(NC1CCCC1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 102253252 CYEWXIMQAJUNGL-MMWGEVLESA-N 251.282 0.699 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccccn1 28809406 YJVAWDLLLAJQLC-UHFFFAOYSA-N 288.307 0.016 0 40 CCAB COCC(=O)N1CCN(C(=O)c2ccc(C)nc2)CC1 48343232 FCCSLHXZLXXHNV-UHFFFAOYSA-N 277.324 0.321 0 40 CCAB COc1ccc(C(C)=O)cc1CC(=O)NS(C)(=O)=O 65443705 CSKRKDVWHOKSSI-UHFFFAOYSA-N 285.321 0.516 0 40 CCAB O=C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CCN1 6314183 ABQIBALYIBKPOE-UHFFFAOYSA-N 292.719 0.600 0 40 CCAB CN(C)c1cc(CNC(=O)[C@H]2CCC(=O)N2)ccn1 65575805 RJMXOVFISLUMBA-SNVBAGLBSA-N 262.313 0.042 0 40 CCAB CCOCCO[C@@H](C)C(=O)NC[C@@H]1CCN(C)C1 65516446 HIGUVKIQIXCSFY-RYUDHWBXSA-N 258.362 0.496 0 40 CCAB O=C1NC(=O)N(OCc2ccc(Cl)cc2)C1=O 5673992 QSXHLWVSWSTGBF-UHFFFAOYSA-N 254.629 0.850 0 40 CCAB Nc1nc(N)nc(SCC(=O)N2CCCCCCC2)n1 7020709 WXLWVWARMPVEGL-UHFFFAOYSA-N 296.400 0.921 0 40 CCAB Cc1ccncc1C(=O)N1CCN(C)[C@H](C(=O)O)C1 67605155 UUBXFBGJXXZESL-NSHDSACASA-N 263.297 0.231 0 40 CCAB Cn1ccnc1CN1CCN(C[C@H](O)C(C)(C)C)CC1 69560849 SMGJFOLUPWGXKZ-ZDUSSCGKSA-N 280.416 0.945 0 40 CCAB Cc1cc(C)n(C2CN(CCS(C)(=O)=O)C2)n1 69564607 HUSKPULPCHUKPU-UHFFFAOYSA-N 257.359 0.401 0 40 CCAB CCc1nc([C@@H]2CCCN2C(=O)CCn2cncn2)no1 72299257 NKFKYIYEPVAHIL-JTQLQIEISA-N 290.327 0.977 0 40 CCAB CC1(C)CN(c2ncnc3[nH]ncc23)CCS1(=O)=O 95410735 WVNOSQRJFDJJMF-UHFFFAOYSA-N 281.341 0.366 0 40 CCAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)N1CCN(C)CC1 27974437 LJMQVYDNUAQHOG-NSHDSACASA-N 292.335 0.957 0 40 CCAB Cc1c[nH]nc1[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 72386284 MPOAHRDSZNNMQW-SECBINFHSA-N 281.341 0.619 0 40 CCAB COc1ccccc1OC[C@H]1CN(CCO)CCO1 217490835 NLIHXWWANJWSPT-GFCCVEGCSA-N 267.325 0.767 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C[C@@H](C)O1 34926424 MCCIXOYTXXAQIM-DOLQZWNJSA-N 255.314 0.979 0 40 CCAB COC(=O)[C@H](CSC[C@@H]1CC[C@H](C)O1)NC(C)=O 225447026 LEVXBOYKQBBISL-LSJOCFKGSA-N 275.370 0.965 0 40 CCAB Cc1nnsc1C(=O)Nc1cnc(N(C)C)nc1 190577661 UKWVBAYKARPGPC-UHFFFAOYSA-N 264.314 0.955 0 40 CCAB C[C@H]1CN(C(=O)Nc2ccn(CCN(C)C)n2)CCO1 96435348 XDERMWJLOQUYFJ-NSHDSACASA-N 281.360 0.697 0 40 CCAB Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2CCC2)cn1 96200591 VVEBJRKZVICMSO-STQMWFEESA-N 263.341 0.725 0 40 CCAB CN(C)c1nccnc1[C@@H]1CN(Cc2ncc[nH]2)CCO1 257209643 BRHDUKTVSOXLNM-NSHDSACASA-N 288.355 0.839 0 40 CCAB C[C@]1(O)CN(CCC(N)=O)CC[C@@H]1Oc1ccccc1 257267619 MIBSDQQQSUVHMK-ZFWWWQNUSA-N 278.352 0.766 0 40 CCAB COCCN1CC[C@H](NC(=O)NCc2ccoc2)C1 265501193 DBLRXDMOCLLYND-LBPRGKRZSA-N 267.329 0.800 0 40 CCAB Cn1cncc1CN1CCCC[C@H]1CNC(=O)CCN 261941831 DUCGYUZPRWQLTA-LBPRGKRZSA-N 279.388 0.240 0 40 CCAB CNC(=O)CN1CCC(O)(COc2ccccc2)CC1 585268998 GZOCICUAPGZFKS-UHFFFAOYSA-N 278.352 0.638 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@@]2(COC)CC(N)=O)n1 585276727 HVUPGPVQDYZGLD-AWEZNQCLSA-N 294.355 0.400 0 40 CCAB COc1ncccc1NC(=O)N[C@@H]1CCC[C@H]1C(N)=O 76069238 GGECPCDMQGGKDC-RKDXNWHRSA-N 278.312 0.866 0 40 CCAB CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C 10216199 JXBIKEJVRRGRMW-UHFFFAOYSA-N 251.311 0.663 0 40 CCAB O[C@H]1CCNCCOc2ccccc2CCCOC[C@H]1O 1615153447 FIMOVOYXUHOTDI-LSDHHAIUSA-N 295.379 0.730 0 40 CCAB COCCNC(=O)Cn1nnc(-c2cccc(Cl)c2)n1 5088357 OYSVFTLSIJXRES-UHFFFAOYSA-N 295.730 0.756 0 40 CCAB Cc1csc(NC(=O)COC(=O)c2cnn(C)c2)n1 12851723 UMSIQFGCMDBWHI-UHFFFAOYSA-N 280.309 0.981 0 40 CCAB N[C@H](C[C@@](O)(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O 14594784 RMLYXMMBIZLGAQ-YGRLFVJLSA-N 292.291 0.328 0 40 CCAB endogenous,in-man CC(C)NC(=O)C(=O)NCC1CCN(C(=O)N(C)C)CC1 390830703 MSOWBCLQYBTRHM-UHFFFAOYSA-N 298.387 0.021 0 40 CCAB CCN1CCN(C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)CC1 102326534 HZXBQHDDJXYSRI-RVMXOQNASA-N 280.368 0.897 0 40 CCAB CS(=O)(=O)N1CCc2nc3ncccc3cc2C1 2086988549 OFDJZSGPYUCDAP-UHFFFAOYSA-N 263.322 0.948 0 40 CCAB CC(=O)N1C[C@H](c2nc(C)no2)C[C@H]2OCC[C@H]21 2055772757 ZHIWWWKBYOYNSB-GMTAPVOTSA-N 251.286 0.871 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@@H](Oc2ncc(F)cn2)C1 575612197 JCLXTOPQDKGQGI-LLVKDONJSA-N 296.302 0.122 0 40 CCAB O=C1CN(C(=O)c2cc(-c3ccco3)[nH]n2)CCN1 30518448 STFOBEDRIHZIJN-UHFFFAOYSA-N 260.253 0.242 0 40 CCAB CN(C(=O)c1ccc2c(c1)CCO2)[C@@H]1CCS(=O)(=O)C1 40498428 YBDGJLBYKGULSE-GFCCVEGCSA-N 295.360 0.881 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCCCO)C(=O)C2 101220810 BMAGCZORSJCVQP-GXFFZTMASA-N 289.397 0.684 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCCc2ccccc2F)C1 11999798 SQUNCHFCXNPSEY-VXGBXAGGSA-N 273.329 0.116 0 40 CCAB O=C(c1ccc(-n2cnnn2)cc1)N1CCOCC1 508286 IBYOQFDZTKAGCW-UHFFFAOYSA-N 259.269 0.135 0 40 CCAB NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 7735861 ZGXHFSVZAYMSFI-VIFPVBQESA-N 293.348 0.333 0 40 CCAB CC(C)(C)OC(=O)NCCNC(=O)/C=C/C(=O)O 3078793 INGPNYUYNRFJBP-SNAWJCMRSA-N 258.274 0.268 0 40 CCAB C[S@](=O)c1ccc(C(=O)N[C@@H]2CCCCNC2=O)cc1 42480876 NRIGUOCAKZLZNC-MPBGBICISA-N 294.376 0.823 0 40 CCAB CCNC(=O)c1cc(S(=O)(=O)NC)ccc1Cl 47654801 CYPLOWDAJHUIQH-UHFFFAOYSA-N 276.745 0.998 0 40 CCAB Cc1ccc(NC(=O)CS(=O)(=O)CC(=O)O)cc1 1391671 JAXPBRDOSQOMKN-UHFFFAOYSA-N 271.294 0.433 0 40 CCAB OCCN1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 22036892 HIISXUTWLOGXFH-CQSZACIVSA-N 298.358 0.175 0 40 CCAB CC(C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 100769454 HCIRGBSRLDMWIV-AXFHLTTASA-N 256.346 0.977 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)C3CCOCC3)C[C@@H]21 108528049 BAZSDWAQCJMSPV-STQMWFEESA-N 268.357 0.345 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)s1 25908279 GXROCCDQXBXWMR-UHFFFAOYSA-N 288.394 0.956 0 40 CCAB Cc1ccccc1CC(=O)N1CCN(CC(=O)O)CC1 35680279 FBAMQKAMIGGLNP-UHFFFAOYSA-N 276.336 0.766 0 40 CCAB CC(=O)N[C@H]1CC[C@H](N(CC(=O)O)C2CC2)CC1 100177682 YEDOAKMDGPXLAG-PHIMTYICSA-N 254.330 0.983 0 40 CCAB Cc1cc(NC(=O)N[C@H]2CCCCNC2=O)no1 44968128 UEVZBMBTWJHBCT-QMMMGPOBSA-N 252.274 0.773 0 40 CCAB C[C@@H]1CN(Cn2nc3ccccn3c2=O)[C@H](C)CO1 44910487 NQZNBQFOUWBRHZ-GHMZBOCLSA-N 262.313 0.563 0 40 CCAB COC(=O)c1cccc(S(=O)(=O)NC2CCNCC2)c1 36286178 QPWLULKEBBCVFS-UHFFFAOYSA-N 298.364 0.504 0 40 CCAB CCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1 36383823 KFTOZEVPVNVAEX-UHFFFAOYSA-N 298.364 0.457 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)NCCCn2ccnc2)C1 48301270 WSLHNOCRJQROOM-GFCCVEGCSA-N 286.401 0.840 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)N2CCC(CO)CC2)C[C@@H](C)O1 46091110 RHTCJOKJALXMGX-JHJVBQTASA-N 284.400 0.715 0 40 CCAB CCONC(=O)c1cc(S(=O)(=O)NC)ccc1C 12898471 FDZDGQNNGCVGNP-UHFFFAOYSA-N 272.326 0.584 0 40 CCAB C[C@@H](NC(=O)Nc1nncs1)C(=O)NC(C)(C)C 49338345 ROUVHLJLIULUJX-ZCFIWIBFSA-N 271.346 0.963 0 40 CCAB O=C(O)CNc1ccc2nnc(-c3cccnc3)n2n1 16753399 PCKXZCBMJYIDAI-UHFFFAOYSA-N 270.252 0.683 0 40 CCAB Cc1noc([C@@H](C)N2CCN([C@@H]3CCOC3=O)CC2)n1 69368725 KXCPQCLFWQRLAO-MWLCHTKSSA-N 280.328 0.372 0 40 CCAB CO[C@H](C(=O)N1CCN(C[C@@H](C)O)CC1)c1ccccc1 71871273 LHFRBMYRBIIGEG-HIFRSBDPSA-N 292.379 0.899 0 40 CCAB C[C@@H](CNC(=O)[C@H]1CCC(=O)N1)N(C)c1ccccc1 69490815 WUJOIKTVSCGRRS-WCQYABFASA-N 275.352 0.906 0 40 CCAB C[C@H]1C[C@H](OC(=O)CN(C)c2ccc(Cl)nn2)C(=O)O1 95954550 HOVVFQMKITWXBX-YUMQZZPRSA-N 299.714 0.813 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)NCc1ccccn1 409380305 BRGRZDINQTWJAJ-FJJYHAOUSA-N 288.303 0.742 0 40 CCAB CNCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 75611311 NJVYQYYEKSTKQB-MNOVXSKESA-N 261.325 0.013 0 40 CCAB CC1CCC(NC(=O)C(=O)NC[C@H]2CCCO2)CC1 408707971 UDPUGXJPKSIQDE-HTAVTVPLSA-N 268.357 0.977 0 40 CCAB CCOc1cc(N)ccc1C(=O)NC[C@H]1CNCCO1 34125391 FKGJGKAWROUGCH-LLVKDONJSA-N 279.340 0.386 0 40 CCAB in-vitro O=C(CN1CCC(O)(c2cccnc2)CC1)N1CCCC1 72373438 LIWCBIMQBJOEKS-UHFFFAOYSA-N 289.379 0.987 0 40 CCAB CNS(=O)(=O)c1ccc(Br)nc1 36154346 MDUQILGKKMSQET-UHFFFAOYSA-N 251.105 0.752 0 40 CCAB C[C@H](CN1CCCCC1)NS(=O)(=O)C[C@H]1CCCO1 189128258 GFEDJKHVZJSPQZ-CHWSQXEVSA-N 290.429 0.959 0 40 CCAB COc1cc(-c2nc(CCN)n[nH]2)cc(OC)c1OC 71629143 VGZIRWBWINHTEX-UHFFFAOYSA-N 278.312 0.999 0 40 CCAB CC(=O)N1CC[C@@H]1c1cc(N2CCNC(=O)C2)nc(C)n1 72387662 LQLLPCYRPZOSDL-GFCCVEGCSA-N 289.339 0.015 0 40 CCAB O=C(c1cnco1)N1CCOC[C@@H](Cc2cnccn2)C1 72386330 VPFFOECSMKKTCU-NSHDSACASA-N 288.307 0.796 0 40 CCAB COc1cc(OC)nc(NC(=S)NC[C@H]2CCCO2)n1 225906201 ODEAHHGLYVHMKF-MRVPVSSYSA-N 298.368 0.959 0 40 CCAB O=C1CN(C(=O)c2csc(-c3cnccn3)n2)CCN1 44124211 UWADVGAPTBAMIC-UHFFFAOYSA-N 289.320 0.172 0 40 CCAB O=C1N[C@](O)(C(F)(F)F)C[C@@](O)(C(F)(F)F)N1 95917877 ADRWILLWLBACGF-QWWZWVQMSA-N 268.113 0.191 0 40 CCAB NC(=O)N1CC[C@@]2(C[C@@H]2C(=O)Nc2cccnc2)C1 96159197 WYEHCYSTUHTJKV-ZWNOBZJWSA-N 260.297 0.811 0 40 CCAB O=C1COC2(CCN(C(=O)c3cccnc3)CC2)CN1 96062130 PQFYVDVFXBNREE-UHFFFAOYSA-N 275.308 0.203 0 40 CCAB Cn1c(N2CCC(C(=O)O)CC2)nc2c(c1=O)CCCC2 96516834 FBLCYVNEDBDIDT-UHFFFAOYSA-N 291.351 0.960 0 40 CCAB COCC(=O)N[C@@H]1CN(Cc2sccc2C)C[C@H]1O 257208800 BNQDPLUZWRTILN-GHMZBOCLSA-N 284.381 0.364 0 40 CCAB CC(=O)N(C)C[C@@]1(O)CCCN(c2ncccn2)C1 257236561 HCSMPHAXJVHIJZ-ZDUSSCGKSA-N 264.329 0.286 0 40 CCAB COc1ccc([C@H]2CN(CC(N)=O)CCN2C)cc1 257200614 AEBOKBAXSNOVEF-CYBMUJFWSA-N 263.341 0.469 0 40 CCAB O[C@H]1C[C@@H](CNCc2ccccc2)[C@H](N2CCCC2)[C@H]1O 257319858 VUIRHKGCVWPUHS-QAETUUGQSA-N 290.407 0.982 0 40 CCAB CC(=O)N1CC(c2ccnc(Nc3ncccn3)n2)C1 257287291 PPICTLJKHKSYHV-UHFFFAOYSA-N 270.296 0.956 0 40 CCAB O=C1CCCN1CCCN1CCO[C@@H](Cn2cccn2)C1 69392352 KPYKGLZJAIEECL-CQSZACIVSA-N 292.383 0.596 0 40 CCAB CO[C@@]1(C)C[C@H](NS(=O)(=O)N(C)C)C1(C)C 74975489 MILIHSNZGOAXCP-WPRPVWTQSA-N 250.364 0.586 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)c2ccccc2O)CC1 58169213 YTBUTMUYXIKGFH-UHFFFAOYSA-N 298.364 0.500 0 40 CCAB CC1(C)C[C@H]2[C@H](C1)[C@@](C)(O)CC1=C([C@H](O)OC1=O)[C@@H]2O 5762528 MWDNWQAVYQDZQI-NKTLSGRLSA-N 282.336 0.726 0 40 CCAB biogenic,in-vitro O=C1C[C@@H](c2ccco2)[C@@H]2[C@H](C1)C(=O)CS2(=O)=O 5581656 BRTRVYZLNRQNNY-PTRXPTGYSA-N 268.290 0.708 0 40 CCAB biogenic COc1ccc(NC(=O)[C@@H]2C=CCN2S(C)(=O)=O)cc1 13566182 REVNQSUMGBXPDZ-LBPRGKRZSA-N 296.348 0.834 0 40 CCAB O=CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 13673905 WXJWBXAMLSWAHO-UHFFFAOYSA-N 268.338 0.290 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NCCO)cc1C 200047191 ADQFRJOBWOAETH-UHFFFAOYSA-N 272.326 0.224 0 40 CCAB COC[C@H](C)NC(=O)c1c(O)nc2c(C)cccn2c1=O 9830117 MHTDTVAAKOXIFK-VIFPVBQESA-N 291.307 0.473 0 40 CCAB COc1ccccc1CC(=O)N1C[C@H]2C[C@H]1CS2(=O)=O 575606880 MQZMDQOXXBWKMK-NWDGAFQWSA-N 295.360 0.636 0 40 CCAB CCOc1ccccc1NC(=O)CN1CCNCC1 23291870 PWMVZVVWNBHTPO-UHFFFAOYSA-N 263.341 0.929 0 40 CCAB O=C(CSc1nnc(NC2CC2)s1)N1CCNC1=O 8328359 PAINRWSSSJJPNS-UHFFFAOYSA-N 299.381 0.756 0 40 CCAB COC[C@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)O)c1 21007777 DADMYKSIXITLJR-ZETCQYMHSA-N 291.300 0.837 0 40 CCAB CC(C)S(=O)(=O)N1CCN(CC(F)(F)F)CC1 44451824 FQUWVSMKNHSIPV-UHFFFAOYSA-N 274.308 0.905 0 40 CCAB Cn1cnnc1CN1CC[C@@H](C(=O)NC(C)(C)C)C1 2298172457 HICZZKNEFOHURI-SNVBAGLBSA-N 265.361 0.552 0 40 CCAB Cc1cc(CS(=O)(=O)N2CCC[C@H](C(=O)O)C2)no1 20257734 YPCVHRPCCQCCEY-VIFPVBQESA-N 288.325 0.609 0 40 CCAB CCCCN1C[C@H](C(=O)N2CCN(CC)CC2)CC1=O 20018282 OVQFSVRZIVPQII-CYBMUJFWSA-N 281.400 0.799 0 40 CCAB O=S1(=O)CCN([C@H](CCO)c2ccsc2)CC1 20390572 KNJSDLVBOBVYHB-LLVKDONJSA-N 275.395 0.902 0 40 CCAB COC(=O)C(C)(C)NC(=O)c1cccc(C(N)=O)c1 40516667 NWRXDKPJZUMPIY-UHFFFAOYSA-N 264.281 0.467 0 40 CCAB Cc1nn(-c2ccccc2)nc1C(=O)NS(C)(=O)=O 40543775 RDSKPKYRTCSXGI-UHFFFAOYSA-N 280.309 0.265 0 40 CCAB C[C@@H](c1ccccc1F)N1CCN(CC(N)=O)CC1 51502613 BLZQNVWTLGUXQG-NSHDSACASA-N 265.332 0.990 0 40 CCAB COC(=O)CNC(=O)c1c[nH]nc1-c1ccc(OC)cc1 78481586 FVJDVPUZQDXTFA-UHFFFAOYSA-N 289.291 0.988 0 40 CCAB NC(=O)[C@@H](CCO)NC(=O)OCc1ccccc1 2030684 VUNCLISBKZSKFD-SNVBAGLBSA-N 252.270 0.149 0 40 CCAB CCOC(=O)c1snc(C(=O)N2CCOCC2)c1N 4473364 UJWIXFRBPLSHDS-UHFFFAOYSA-N 285.325 0.374 0 40 CCAB Cn1ccc(C(=O)N2CCCC[C@H]2C(=O)O)cc1=O 37437646 FKIVXFAXQUEDDA-JTQLQIEISA-N 264.281 0.465 0 40 CCAB in-vitro NC(=O)NC(=O)CCN1CCO[C@@H](c2ccc(F)cc2)C1 23186489 DTIZMHANNNQGQQ-GFCCVEGCSA-N 295.314 0.784 0 40 CCAB O=C1O[C@@H]2C[C@@H]1N(C(=O)Cn1c(=O)oc3ccccc31)C2 101453239 AOEFEZZDHRNUBM-SCZZXKLOSA-N 288.259 0.121 0 40 CCAB CCOCCCN1C(=O)/C(=C\c2cnn(C)c2)NC1=S 9219278 RXGIAZFZFXHOQJ-YRNVUSSQSA-N 294.380 0.904 0 40 CCAB CN(C)S(=O)(=O)N1CCN(CCc2ccccn2)CC1 44914153 XDEKDMRRKPDAQJ-UHFFFAOYSA-N 298.412 0.048 0 40 CCAB COc1ccnc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1 29620007 PHTKBSNUYUBFEX-SECBINFHSA-N 286.357 0.003 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2nccnc2N)C1 3508537 PQCQRHOSSUDKRS-UWVGGRQHSA-N 292.339 0.720 0 40 CCAB CCNC(=O)C(=O)Nc1ccc2c(c1)OCCCO2 48618048 MYOWMZXKRWCSEL-UHFFFAOYSA-N 264.281 0.923 0 40 CCAB COCCCNC(=O)[C@H]1CCCN(c2ncccn2)C1 6145422 LJZSCVBILBGCGZ-LBPRGKRZSA-N 278.356 0.846 0 40 CCAB NS(=O)(=O)N1CCCN(Cc2ccc(F)cc2)CC1 65451954 QNUFUMCVZVKETJ-UHFFFAOYSA-N 287.360 0.537 0 40 CCAB CCOCCCNC(=O)CNC(=O)COc1ccccc1 6640080 SJJMIVOYMMSWEH-UHFFFAOYSA-N 294.351 0.724 0 40 CCAB CCCn1c(N)c(N(C)Cc2ccco2)c(=O)[nH]c1=O 7737467 WHECEDPWJKQBNO-UHFFFAOYSA-N 278.312 0.758 0 40 CCAB Cc1cn2nc(N3CCS(=O)CC3)sc2n1 69631062 QNELGGHSQVNTHZ-UHFFFAOYSA-N 256.356 0.668 0 40 CCAB COCc1ccccc1CNC(=O)CN1CCC[C@H]1CO 69738001 HUJLSOSPYYGNNW-HNNXBMFYSA-N 292.379 0.906 0 40 CCAB CC(C)COCn1cc(Br)c(=O)[nH]c1=O 18193597 NBLAXGSFTMZALE-UHFFFAOYSA-N 277.118 0.929 0 40 CCAB O=c1onc(-c2ncccn2)n1CCN1CCCCC1 95958444 NNUHOMPSLCRKPG-UHFFFAOYSA-N 275.312 0.779 0 40 CCAB O=C(COC[C@@H]1CCCO1)N1CCC[C@@H](n2cncn2)C1 75604442 KGOIFHUSVHFBBR-OLZOCXBDSA-N 294.355 0.637 0 40 CCAB CC(C)c1nnc2n1C[C@H](NC(=O)Cn1cccn1)CC2 65552931 DXCURTXDCMSKHT-LLVKDONJSA-N 288.355 0.729 0 40 CCAB Cc1ccccc1NC(=O)NCCNS(C)(=O)=O 43135103 WYWMHHUVHYJOAJ-UHFFFAOYSA-N 271.342 0.666 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](Cn2cc(N)cn2)C1 72361060 HLSHEGJEEZROBW-VIFPVBQESA-N 258.347 0.137 0 40 CCAB CC(C)NS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2 74936292 IKYRHGJWSJYZPX-UHFFFAOYSA-N 284.337 0.729 0 40 CCAB C[C@H](Oc1cccc(N)c1)C(=O)NCCN1CCOCC1 41483466 VYAVVXIGJOJGPH-LBPRGKRZSA-N 293.367 0.485 0 40 CCAB CCOc1ccc(CC(=O)N2CCOC[C@@H]2CO)cc1 85469574 VGADYRXDYFFNEY-ZDUSSCGKSA-N 279.336 0.848 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N(C)[C@@H](C)CN 195555266 RSQBHZDLJIACEQ-VIFPVBQESA-N 288.417 0.513 0 40 CCAB C[S@@](=O)(=S)OCCCCCO[S@](C)(=O)=S 145903974 MBFJFXXSRMADDR-GJZGRUSLSA-N 292.469 0.772 0 40 CCAB Cc1cc(C)n2nc(N3CC[C@H](C(=O)O)C3)nc2n1 96517017 YOKDHCJIEJFCHF-VIFPVBQESA-N 261.285 0.652 0 40 CCAB CCS(=O)(=O)N1CCC[C@]2(CCC(=O)N2)CC1 96047483 BIANGOHAMOISMQ-NSHDSACASA-N 260.359 0.471 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)c3cccn3C)C[C@H]21 96054283 YZFTYVVEBNHHHU-KGLIPLIRSA-N 277.368 0.959 0 40 CCAB CNC(=O)[C@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1 96101428 BYKPBMYCJSIIIY-ZETCQYMHSA-N 290.245 0.544 0 40 CCAB C[C@@H]1COCCN1c1ncnc2c1cnn2CCO 97200247 ZOMGIQHECHFQRQ-SECBINFHSA-N 263.301 0.044 0 40 CCAB CS(=O)(=O)N1CCCn2cnc(Cn3cccc3)c2C1 96259460 GCQVQUKUKAHQGN-UHFFFAOYSA-N 294.380 0.898 0 40 CCAB COCCN1CC[C@]2(CCCN(C(=O)CN(C)C)C2)C1=O 96224010 ZYXDYOFHLIBNFD-HNNXBMFYSA-N 297.399 0.036 0 40 CCAB Cc1ocnc1C(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1 257210625 BVMJRNNWUCHNPV-UWVGGRQHSA-N 279.296 0.103 0 40 CCAB CCOCC(=O)N1CCOC[C@@H]1c1[nH]ncc1C 257337365 YSMRCPFYLQUBAU-SNVBAGLBSA-N 253.302 0.655 0 40 CCAB O=C(Cn1cccnc1=O)N1CCC[C@@H](c2cnccn2)C1 257271548 MYTKNWBMBHPFBB-GFCCVEGCSA-N 299.334 0.440 0 40 CCAB CNc1nccnc1[C@@H]1CN(C(=O)c2cc[nH]n2)CCO1 257297502 RHNDCBBASQTLPZ-JTQLQIEISA-N 288.311 0.455 0 40 CCAB NC1=Nc2nc3ccccc3n2[C@H](c2cc[nH]n2)N1 78595052 KGPUCSWLNVXFMP-SNVBAGLBSA-N 253.269 0.856 0 40 CCAB CCNS(=O)(=O)c1ccc(NC)c(C(=O)O)c1 82567933 MKCFEPHKYYYQPN-UHFFFAOYSA-N 258.299 0.725 0 40 CCAB Cn1nc(C(=O)N2Cc3cccnc3C2)ccc1=O 585393103 XHMDLTVACBTETG-UHFFFAOYSA-N 256.265 0.331 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)Cc1cn2ccsc2n1 88374283 YLMRDNDLZWNREG-SECBINFHSA-N 295.320 0.250 0 40 CCAB COC[C@@H](O)CN1CC[C@@H](N(C)Cc2ncc(C)o2)C1 95402659 WIWRIQWQDCHJAS-OLZOCXBDSA-N 283.372 0.496 0 40 CCAB CN(CCCS(C)(=O)=O)C(=O)[C@H](N)c1ccccc1 97234130 FAWBGXTVBYLBJB-GFCCVEGCSA-N 284.381 0.580 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H](c2cnc(C)cn2)C1 205691646 CAHKXCDNNHWWCC-LLVKDONJSA-N 271.342 0.508 0 40 CCAB Cc1noc(C)c1C(=O)N1CC[C@H](n2ccnn2)C1 206930258 UWOWWPKTZVWJFK-JTQLQIEISA-N 261.285 0.970 0 40 CCAB COc1cccc(OC[C@H]2CCCN(CC(N)=O)C2)n1 1889074280 ODCPTXJENGGLLG-NSHDSACASA-N 279.340 0.666 0 40 CCAB O=C([C@H]1CN(Cc2cccnc2)CCO1)N1CCCC1 1889099175 YDZNXVOGNXPWFK-CQSZACIVSA-N 275.352 0.905 0 40 CCAB O=S(=O)(CCn1cnc2ccccc21)N1CCOCC1 10237163 GVUBFPBLNPNNDZ-UHFFFAOYSA-N 295.364 0.698 0 40 CCAB Cc1n[nH]c(C)c1CNC1CCN(S(C)(=O)=O)CC1 36864882 NHLLMTVLVWXWNU-UHFFFAOYSA-N 286.401 0.540 0 40 CCAB COC[C@@H]1CN(C(=O)CN(C)C(C)C)Cc2cn(C)nc21 1142584150 KTHHSVMJFSTBKY-ZDUSSCGKSA-N 294.399 0.833 0 40 CCAB COC[C@H](C)NC(=O)C(=O)NCc1ccccc1OC 9994226 VLSBHWDLWBFKSM-JTQLQIEISA-N 280.324 0.463 0 40 CCAB CC(=O)N1CCC[C@]2(CCCN2S(=O)(=O)C2CC2)C1 2055793437 FBNLJZDOVDGLFW-ZDUSSCGKSA-N 286.397 0.956 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(Cc3cn[nH]c3)C2)C1 2055803554 IITHDYVRDNSXIL-UHFFFAOYSA-N 284.385 0.267 0 40 CCAB Cc1nnc(CNC(=O)C(=O)N[C@H](C)c2ccccc2)o1 38946031 OIVAPGWRLADCEW-SECBINFHSA-N 288.307 0.872 0 40 CCAB O=C(NC[C@H]1CCCO1)N1CCN(CCF)CC1 407947276 CTGOMXGWSKZQBN-LLVKDONJSA-N 259.325 0.462 0 40 CCAB C/C=C/C(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1 618256938 ZKLCSKKBLVRCOG-NSCUHMNNSA-N 291.351 0.980 0 40 CCAB COc1cc(=O)oc2c1CO[C@H](CCC(=O)O)C2 2332242398 NADDRUQSXSZQRA-SSDOTTSWSA-N 254.238 0.955 0 40 CCAB O=C([C@@H]1C[C@@H](O)CN1)N1CCc2sccc2C1 20433849 ZKGHUYBRERDDRE-ZJUUUORDSA-N 252.339 0.356 0 40 CCAB O=C(NCc1ccncc1)c1cccc(-n2cnnn2)c1 20427712 BQKLSLUPRUCYHR-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB COCCNC(=O)[C@@H]1CSCN1C(=O)c1ccccc1 40556193 ICYXURCFRBWIGH-LBPRGKRZSA-N 294.376 0.964 0 40 CCAB C[n+]1ccn(C(=O)N2CCN(c3ccccn3)CC2)c1 32628694 TWQKYHHQVDEGQT-UHFFFAOYSA-N 272.332 0.498 0 40 CCAB in-vitro COc1ccccc1N1C(=O)C[C@@H]2CS(=O)(=O)C[C@@H]21 32831517 KMYLTAWLTMVXCB-KOLCDFICSA-N 281.333 0.845 0 40 CCAB Cc1noc([C@H]2CCCN(CCS(C)(=O)=O)C2)n1 52861734 IGWLZTVWTNOGLM-JTQLQIEISA-N 273.358 0.602 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)[C@@H](C)n3cccn3)CCO2)n1 76044983 ROTGQVSMXXXLOL-MWLCHTKSSA-N 290.327 0.471 0 40 CCAB CC(=O)S[C@@H]1C(=O)N(C)[C@H](SC(C)=O)C(=O)N1C 1563031 ZHCFJFXVWQEUHL-NXEZZACHSA-N 290.366 0.128 0 40 CCAB O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)C[C@H]1O 1703268 DNJHFWOQNAQCAI-QYNIQEEDSA-N 268.298 0.130 0 40 CCAB COCCN(CCOC)CC(=O)N1CCCC[C@H]1C 78406331 VKFCWAQALLSTST-CYBMUJFWSA-N 272.389 0.982 0 40 CCAB CCNC(=O)CN1CC[C@@H](Cc2cnn(C)c2)C1 78988341 KMUMAPQHTAHXDK-NSHDSACASA-N 250.346 0.421 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CNC(=O)C2CC2)cc1 22227492 VWJVJTKOEZZGCI-UHFFFAOYSA-N 282.365 0.963 0 40 CCAB CN(CC1CC1)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 103553718 WTLLDRVVLCCYAU-IMIFBBOLSA-N 288.347 0.662 0 40 CCAB CN(C)[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 4280045 RELCLAYHXOXCQR-SNVBAGLBSA-N 252.270 0.736 0 40 CCAB CCOCCCNC(=O)CN1C(=O)COc2ccccc21 4454787 VYJZXYUTNQVFJH-UHFFFAOYSA-N 292.335 0.955 0 40 CCAB COc1cc(CNn2nnnc2N)cc(OC)c1OC 7601137 DNKGQOAEDWMPHB-UHFFFAOYSA-N 280.288 0.025 0 40 CCAB CCCCc1noc(CN2CCN(CCO)CC2)n1 42623615 OMKHXXIDYCYNQT-UHFFFAOYSA-N 268.361 0.522 0 40 CCAB CCOC(=O)CNS(=O)(=O)c1ccc(Cl)nc1 37563826 PFSWWLQFJHFZDR-UHFFFAOYSA-N 278.717 0.576 0 40 CCAB CCn1cc(NC(=O)NCCCNC(C)=O)cn1 43644726 ZHJOOTWYGMBBKO-UHFFFAOYSA-N 253.306 0.551 0 40 CCAB COc1ccccc1N1CCN([C@H](C)C(N)=O)CC1 57312248 YKALJDULMRXLHV-LLVKDONJSA-N 263.341 0.691 0 40 CCAB CN(CCOc1ccc(Cl)cc1)C(=O)[C@@H]1C[C@H](O)CN1 37799227 PXHYSOSCUYXWHK-AAEUAGOBSA-N 298.770 0.900 0 40 CCAB CC[C@@H](C)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O 44868904 BKYNROAVAQGXII-ZJUUUORDSA-N 262.375 0.715 0 40 CCAB CCC(C)(C)NC(=O)CN(C)CC(=O)NC1CC1 58283249 KLGJQTJYDPLVSG-UHFFFAOYSA-N 255.362 0.502 0 40 CCAB CC1(C)[C@H]2CC[C@]1(C(=O)N1CCNCC1)[C@@H](O)C2 108625011 UHJMLYDSMGHPOM-COPLHBTASA-N 252.358 0.605 0 40 CCAB C[C@]1(C2CCCCC2)NC(=O)N(CC(N)=O)C1=O 12979206 WWCKOLVOYTVLIX-GFCCVEGCSA-N 253.302 0.363 0 40 CCAB COC[C@]1(C)NC(=O)N(C[C@@H](O)c2cccc(F)c2)C1=O 71184998 CYARMNGWRWPPDH-RISCZKNCSA-N 296.298 0.816 0 40 CCAB CC(=O)N[C@H](CC(=O)O[C@@H](C)C(N)=O)c1ccccc1 4220047 KXROHYHIVQXBEV-JOYOIKCWSA-N 278.308 0.671 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)CCO)cc1C(=O)O 4303091 ZPXFFLFYVBHCPA-UHFFFAOYSA-N 273.310 0.306 0 40 CCAB COCCNS(=O)(=O)c1ccc(C(C)=O)cc1 14099321 POCSEXDFHKFWKJ-UHFFFAOYSA-N 257.311 0.814 0 40 CCAB NC(=O)CN1N=C2Sc3ccccc3N2CC1=O 19797295 QRDOMHDDIJMLML-UHFFFAOYSA-N 262.294 0.197 0 40 CCAB CN1N=C(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CCC1=O 14267876 NRJHCVQAWJUHEE-UHFFFAOYSA-N 287.279 0.403 0 40 CCAB Cn1cc(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cn1 15933527 COVARFDIDWNVSA-MNOVXSKESA-N 265.313 0.927 0 40 CCAB CO[C@@H](C)C(=O)NCC(C)(C)N1CCC(N(C)C)CC1 68501712 APKHCTBGGJOZJP-LBPRGKRZSA-N 285.432 0.942 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2cscn2)CC1 69817600 NAPIXJWPEBTIFB-NSHDSACASA-N 299.396 0.298 0 40 CCAB CN1C(=O)CN(NC(=O)Nc2ccc3c(c2)OCO3)C1=O 95467245 AHVCYZVTDRPABW-UHFFFAOYSA-N 292.251 0.346 0 40 CCAB COCC(=O)OCC(=O)c1ccc2c(c1)CCO2 95948027 YMWBOPDUDIDTHX-UHFFFAOYSA-N 250.250 0.994 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H](n3cncn3)C2)cc1=O 75583619 KZURLFAZKRPGET-LBPRGKRZSA-N 287.323 0.454 0 40 CCAB O=C(NCc1ccco1)[C@H]1CC[C@H]2NCC[C@H]2O1 306138105 RPIADIKERDUHNA-IJLUTSLNSA-N 250.298 0.805 0 40 CCAB CN(C)c1nccnc1C1CCN(CC(N)=O)CC1 72363768 QUAOTYMQFAFPFW-UHFFFAOYSA-N 263.345 0.207 0 40 CCAB CNC(=O)CNC(=O)c1ncoc1-c1cccs1 78658222 OEIMYFRFWSZZAD-UHFFFAOYSA-N 265.294 0.879 0 40 CCAB NC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC[C@H](O)C1 39486885 LZOXXZWLLQYDLA-NWDGAFQWSA-N 277.324 0.379 0 40 CCAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)NCCCn1ccnc1 71280592 CHHZZPYZUITKGY-UWVGGRQHSA-N 265.313 0.746 0 40 CCAB Cc1nc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)no1 72386242 HPSCJGYFRJQCQT-SECBINFHSA-N 297.340 0.637 0 40 CCAB O=C(CCN1CCN(c2ccccn2)CC1)NC1CC1 45735143 PFQQGXLCIDUJOG-UHFFFAOYSA-N 274.368 0.872 0 40 CCAB C[C@@H]1CN(S(=O)(=O)CCN2CCCC2)C(C)(C)CO1 192823370 XEURQPVLVAKJRW-GFCCVEGCSA-N 290.429 0.911 0 40 CCAB COC(=O)[C@H]1C2[C@H]3C4[C@@H]2[C@H]2C([C@H]1C(=O)OC)[C@@H]3C42C 45070301 VTUWEGRJJIFTKA-WRVAUJLNSA-N 262.305 0.953 0 40 CCAB C[C@H]1[C@@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 225778429 JOLUGHJPRCCJCV-INTQDDNPSA-N 250.302 0.125 0 40 CCAB CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)N(C)C)C[C@H]21 96246400 QLMZJLIKEGTWHY-GHMZBOCLSA-N 269.345 0.236 0 40 CCAB O=S(=O)(NC[C@@H]1CO1)c1cccc2cccnc12 95096972 NEPCYBOKTHSNBL-SNVBAGLBSA-N 264.306 0.912 0 40 CCAB COc1ncccc1CN1C[C@@H](N(C)C)[C@H]2COC[C@H]21 96185118 NXANIQATGBRAJG-MGPQQGTHSA-N 277.368 0.851 0 40 CCAB Cc1nnnn1-c1ccccc1C(=O)N1CCN(C)CC1 95479270 ADCRWZPKFZPKKQ-UHFFFAOYSA-N 286.339 0.358 0 40 CCAB CC(C)N1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21 96054277 BIIMUCZFKZGESG-KGLIPLIRSA-N 264.373 0.714 0 40 CCAB Cn1cc(C[C@H]2[C@@H](O)CCN2c2ccccn2)cn1 96200570 RBQVJVBVUUEAEJ-STQMWFEESA-N 258.325 0.997 0 40 CCAB CN1C[C@H]2[C@H](CC(=O)NCC3CCOCC3)COC[C@H]2C1 96065269 WIFISEWTTOGURC-KFWWJZLASA-N 296.411 0.744 0 40 CCAB COCCN1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 96185073 CYGFUXAJRARCHJ-ZNMIVQPWSA-N 278.352 0.944 0 40 CCAB CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96184850 NRRDPCMECMVZNZ-WDEREUQCSA-N 261.329 0.811 0 40 CCAB CC(C)C(=O)N1CCC[C@@]1(C(N)=O)c1cnccn1 257224529 FCECITXTTCBZEK-ZDUSSCGKSA-N 262.313 0.436 0 40 CCAB Cc1nc([C@H]2CCCN2CCO)cc(N(C)C)n1 257215191 CPCSNGGDIAVPCN-GFCCVEGCSA-N 250.346 0.980 0 40 CCAB COC(=O)[C@H](F)CN1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 252499780 SEDMDNJUQBZWDB-RAIGVLPGSA-N 298.358 0.973 0 40 CCAB CC(C)(C)OC(=O)N1[C@@]2(CCOC2)COS1(=O)=O 606302284 BBNZNCKFTJKWFY-SNVBAGLBSA-N 279.314 0.658 0 40 CCAB O=C(NCc1cccc2c1OCO2)c1cccc[n+]1[O-] 48819165 RVSKPOHDWVLVJA-UHFFFAOYSA-N 272.260 0.979 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)n1 48968284 QWCBUYYSXCWDPY-GHMZBOCLSA-N 276.340 0.790 0 40 CCAB COC(=O)[C@H]1CNC(=O)N1C(=O)OCc1ccccc1 39282800 YJKSBDJDSGYUKP-SNVBAGLBSA-N 278.264 0.890 0 40 CCAB COC(=O)[C@H]1C[C@@H]1C(=O)N1CCN(C2CC2)CC1 89396508 GBQZJMSOJIRHCN-QWRGUYRKSA-N 252.314 0.102 0 40 CCAB CCO[C@@H]1CCCN(CC(=O)NCCCOC)C1 96415692 IHLZNAIPMALXLC-GFCCVEGCSA-N 258.362 0.640 0 40 CCAB O=C(CN1C(=O)CCC1=O)N1CCC(C(F)(F)F)CC1 1346331774 UMLDRKBGNXRMSJ-UHFFFAOYSA-N 292.257 0.936 0 40 CCAB Cn1nnc(NC(=O)COc2ccccc2Cl)n1 558067 SYUKZMSDNVXQFO-UHFFFAOYSA-N 267.676 0.881 0 40 CCAB CN1C=Nc2c(ncn2[C@H]2CC[C@@H](CO)O2)[C@@H]1O 5883815 YWTQNDFEJJIOOG-RNSXUZJQSA-N 252.274 0.149 0 40 CCAB O=C(O)CN1CCN(Cc2ccc(F)cc2)C(=O)C1=O 15864697 RYYPLEMNSHBUKN-UHFFFAOYSA-N 280.255 0.081 0 40 CCAB CN(Cc1cccc(Cl)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O 42210278 IVFACUHUWGVKFS-NEPJUHHUSA-N 289.784 0.930 0 40 CCAB O=C(O)CCCOC(=O)CC(=O)OCCCC(=O)O 2540024 ISSCARIDNDXFJB-UHFFFAOYSA-N 276.241 0.193 0 40 CCAB OC[C@@H]1CN(c2ncnc3cc(F)ccc23)C[C@@H]1CO 1889098449 QHTFQTHHIIRONG-AOOOYVTPSA-N 277.299 0.806 0 40 CCAB CN1C[C@H](C(=O)NCc2cccc(C(=O)O)c2)CC1=O 37716629 SWMZWPWHDMRSBD-LLVKDONJSA-N 276.292 0.479 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)CC3CC3)C[C@@H]21 2037984009 NGADXCSDYYMFSM-RYUDHWBXSA-N 266.341 0.492 0 40 CCAB COC[C@@H]1CN(C(=O)CC2(O)CCC2)Cc2cn(C)nc21 1142618028 DKDBSCLEUWGKHE-LBPRGKRZSA-N 293.367 0.797 0 40 CCAB COCCCN[C@@H](CC(=O)Nc1cccc(O)c1)C(=O)O 2697488 GDXSRDCMLVSJEC-LBPRGKRZSA-N 296.323 0.800 0 40 CCAB Nc1nc(Cl)cc(NCC(=O)N2CCCC2)n1 40490516 ULJCCCJWOKKNAA-UHFFFAOYSA-N 255.709 0.747 0 40 CCAB CCNc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1 203352 RSQWNXZIVQSOFF-UHFFFAOYSA-N 291.315 0.255 0 40 CCAB O=C(CC[C@@H]1NC(=O)NC1=O)NCc1ccccc1Cl 33026985 FUQRRBONGBLFRA-JTQLQIEISA-N 295.726 0.944 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)C[C@@H](C)O1 46760407 IJQYCCXFEPZRJP-BKUVIOGVSA-N 292.401 0.450 0 40 CCAB COC(=O)c1cc(C(=O)Nc2cc(C)on2)n(C)n1 2781333 QRUWJMLAGTZLTG-UHFFFAOYSA-N 264.241 0.755 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)C3CCOCC3)CCO2)n1 76044790 OQXYZLIHVQZCLL-LLVKDONJSA-N 280.328 0.440 0 40 CCAB c1cnnc(NC[C@H]2CN(CCn3cccn3)CCO2)c1 78893806 BJBVYDYPNOUYOY-ZDUSSCGKSA-N 288.355 0.486 0 40 CCAB COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC 4692191 ZYGZAHUNAGVTEC-SAVGLBRCSA-N 250.291 0.049 0 40 CCAB CCn1nnc(NC(=S)NC(=O)Cc2ccccc2)n1 8053688 BFRZFFQBAPNEDK-UHFFFAOYSA-N 290.352 0.749 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@]3(CCNC3=O)CC2)n1 108524962 IRBQFPGLPWWBSQ-AWEZNQCLSA-N 276.340 0.553 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)CCO1 43700787 VXCNBYOABBRNGZ-VIFPVBQESA-N 255.295 0.603 0 40 CCAB O=C1CC[C@@H]2C(=O)N(CC(=O)N3CCCCC3)C(=O)[C@H]2C1 100113101 YQAWLSICKQKWLR-RYUDHWBXSA-N 292.335 0.353 0 40 CCAB Cc1cc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)[nH]n1 108534661 AGFWVULLCHGDJR-RYUDHWBXSA-N 264.329 0.263 0 40 CCAB Cc1nnc(NC(=O)N[C@H]2CCC(=O)NC2)s1 58209630 JWNRBIRTOYUHAR-LURJTMIESA-N 255.303 0.247 0 40 CCAB CNC(=O)CCNC(=O)CCn1c(=O)oc2ccccc21 58417756 IWBCVPHWJBSZKT-UHFFFAOYSA-N 291.307 0.237 0 40 CCAB CN1CCC[C@@H]1C(=O)N1CCN(C[C@H]2CCC=CO2)CC1 249040623 UTTGSEWWVPDYPQ-HUUCEWRRSA-N 293.411 0.918 0 40 CCAB Cc1cc(NC(=O)C(=O)NCc2ccc(C)n2C)no1 4776505 PKLHYRZAICMKRZ-UHFFFAOYSA-N 276.296 0.885 0 40 CCAB COC[C@@H](C)NC(=O)COC(=O)c1n[nH]c2ccccc12 5827066 QSABEAGMHHCVBV-SECBINFHSA-N 291.307 0.871 0 40 CCAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(N)=O)C2=O)cc1 7124647 JXAUUIRDHBKMNB-OAHLLOKOSA-N 289.335 0.891 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)NC1CC1 8077316 SVYCVZKBCYQRFH-UHFFFAOYSA-N 287.341 0.238 0 40 CCAB Cc1cnn(C[C@H]2CCCN2CCN2C(=O)CNC2=O)c1 71875886 WURWBORDYMNHJW-GFCCVEGCSA-N 291.355 0.208 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccc(Cl)c1 8273960 WOVDUGSBDKLZQW-UHFFFAOYSA-N 293.710 0.506 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CC[C@H]2CCCO2)CC1 69951564 WGXOZHYJGOWNBO-ZIAGYGMSSA-N 284.400 0.861 0 40 CCAB O=c1[nH]c(N2CCCSCC2)nc2[nH]ncc12 97097202 FSNHGYNVWKPAOU-UHFFFAOYSA-N 251.315 0.590 0 40 CCAB Cc1cnc(C(=O)N2CCC[C@@H](n3cncn3)C2)cn1 72272221 WUYMXKXZOPFNHT-LLVKDONJSA-N 272.312 0.854 0 40 CCAB C[C@@H]1CN(c2ncc(S(N)(=O)=O)s2)C[C@@H](C)O1 95957778 GYGWRXMIWVNFBV-RNFRBKRXSA-N 277.371 0.404 0 40 CCAB O=C(CN1CCSC1=O)NC[C@@H]1CCN(C2CC2)C1 89598182 IGJJRSPVFQPSPH-JTQLQIEISA-N 283.397 0.756 0 40 CCAB C[C@H]1C[C@H](N2CCC(N3CCN(C)C3=O)CC2)C(=O)O1 75131522 QJYDWJAAMFLFPH-JQWIXIFHSA-N 281.356 0.522 0 40 CCAB CCN1CCN([C@@H]2CCN(CCC(=O)NC(C)C)C2)CC1 89977309 IELIJTAYYVFTJU-OAHLLOKOSA-N 296.459 0.613 0 40 CCAB CC(C)c1nnc2n1C[C@H](NC(=O)c1cnccn1)CC2 65467167 KLLRGZLCBODTNV-SNVBAGLBSA-N 286.339 0.936 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)CO 218435716 CWZBZKGEOPPSMZ-SDDRHHMPSA-N 273.329 0.274 0 40 CCAB CC(=O)N1CCn2c(nnc2[C@H]2CCCN(C(C)=O)C2)C1 72352918 YOWAJZDBOLPBID-LBPRGKRZSA-N 291.355 0.366 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@H]2c2cc(CCO)[nH]n2)cn1 72386018 PABHZSJKXBDKRF-CYBMUJFWSA-N 289.339 0.655 0 40 CCAB CCOC(=O)[C@]1(C)CC(c2cnc(OC)nc2)=NO1 226082533 DZMSGOYJAUVHGR-LBPRGKRZSA-N 265.269 0.931 0 40 CCAB CCS(=O)(=O)NCCCN(C)[C@H]1CCSC1 89936583 JEVAMNINAGXMJD-JTQLQIEISA-N 266.432 0.753 0 40 CCAB Cc1cc(O)nc([C@@H](C)N2CCCN(C)C(=O)C2)n1 192808262 CPSZRWIHKIZQFM-SNVBAGLBSA-N 264.329 0.716 0 40 CCAB CN(Cc1ccccn1)C(=O)[C@H]1C[C@@H]2CCNC[C@@H]2O1 96043263 KOFAEUDSKBWPNW-YUTCNCBUSA-N 275.352 0.807 0 40 CCAB C[C@@H](CCc1cccn1C)NC(=O)[C@H]1CC(=O)N(C)C1 96425717 NSYVDZZJPGSPEY-RYUDHWBXSA-N 277.368 0.941 0 40 CCAB CCCS(=O)(=O)N1Cc2cncn2C[C@@H](COC)C1 96207453 DJDCKKYLEASHCG-LLVKDONJSA-N 287.385 0.701 0 40 CCAB O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)c2cncc(F)c2)C1 97063941 RRFHMMVYGIHUAR-APPZFPTMSA-N 288.300 0.752 0 40 CCAB CN(C)CCNC(=O)Cn1cc(NC(=O)C2CCC2)cn1 96423316 VROZPKUIFVKPEE-UHFFFAOYSA-N 293.371 0.300 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](CN)[C@H]1c1ccc2c(c1)OCO2 242498640 HKUZYBVIQJLGQI-OASPWFOLSA-N 283.349 0.891 0 40 CCAB CNc1cc(C)nc([C@H]2COCCN2S(C)(=O)=O)n1 257341310 ZJUMJCXHJMXKQO-SECBINFHSA-N 286.357 0.160 0 40 CCAB CO[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@]12CCCO2 257342209 ZNOBKAVNORFNQX-WFASDCNBSA-N 296.367 0.405 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)COc2ccccc2F)C1 257208773 BNNXZXZSRBBONZ-HNNXBMFYSA-N 296.342 0.730 0 40 CCAB O=C(NCCn1cnc(C2CC2)cc1=O)c1cnccn1 390828477 RCXCYCMQYDPFQF-UHFFFAOYSA-N 285.307 0.341 0 40 CCAB COCC(=O)NC[C@@H]1CCC2(CN(C(=O)C(C)C)C2)OC1 575403171 FAUBCKXRTPTYCM-LBPRGKRZSA-N 298.383 0.413 0 40 CCAB Cc1ccccc1C[C@]1(CO)CN(S(C)(=O)=O)CCO1 585275689 ICNBFLSDFFNYKQ-CQSZACIVSA-N 299.392 0.560 0 40 CCAB C/C=C/C(=O)N1CCC(N2CC(=O)N(C)C2=O)CC1 820389904 PCAVYTQZFMLBCD-ONEGZZNKSA-N 265.313 0.448 0 40 CCAB Cc1noc(C)c1CN(C)S(=O)(=O)c1cnn(C)c1 46033988 YAQCCKJRWKXNHI-UHFFFAOYSA-N 284.341 0.846 0 40 CCAB CCC(=O)NCc1cc(S(N)(=O)=O)ccc1OC 36883005 JIXSNGGPIHKODK-UHFFFAOYSA-N 272.326 0.369 0 40 CCAB in-vitro CCOC(=O)N1CCN(C(=O)c2nc(C)ns2)CC1 96098446 MSAWWAWZXBGXTO-UHFFFAOYSA-N 284.341 0.761 0 40 CCAB Cc1nnc(N2CC(NC(=O)[C@@H]3CCOC3)C2)s1 1888834318 BQKDSKNJCQLGAP-MRVPVSSYSA-N 268.342 0.188 0 40 CCAB O=C1OC2(CNC2)[C@@H]2CN(Cc3ccccc3)CCN12 1549160543 GPVYXLTUMWRNCN-ZDUSSCGKSA-N 273.336 0.665 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)Nc1[nH]ncc1Cl 12397466 DYFVBZXSZZUJPR-UHFFFAOYSA-N 269.648 0.747 0 40 CCAB Cc1cccc(C(=O)N2CCN(C(=O)CC(=O)O)CC2)c1 2456255 HIZAQCVEQYIJDC-UHFFFAOYSA-N 290.319 0.754 0 40 CCAB COC(=O)[C@@H]1CC12CCN(C(=O)c1cn(C)nn1)CC2 575415582 AZDCNQMQECYXCX-VIFPVBQESA-N 278.312 0.230 0 40 CCAB Cn1nc(C(=O)N2CCn3nc(C4CC4)cc3C2)ccc1=O 390830720 MVQWODWFFMVOKT-UHFFFAOYSA-N 299.334 0.510 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2ccccc2F)N1 12346669 PSYRAVBDRRBFPW-LBPRGKRZSA-N 291.282 0.268 0 40 CCAB CCNc1nc(NC(C)C)nc(N2CCOCC2)n1 246987 GXVXDCBLKYGZHJ-UHFFFAOYSA-N 266.349 0.960 0 40 CCAB COc1ccc2c(c1)C[C@@]1(CC2)NCC(=O)NC1=O 5640406 HXOYEKRLOBOPFW-CQSZACIVSA-N 260.293 0.169 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1cc2ccccc2[nH]1 13691595 MBKTXVLPINCRJE-UHFFFAOYSA-N 281.337 0.447 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1cccc2cn[nH]c12 30872722 RYDJATCIKACZQZ-MRVPVSSYSA-N 260.297 0.817 0 40 CCAB COc1ccc2nnc(CNC(=O)c3ccncc3)n2n1 244909678 AQXFATFTBLPWQF-UHFFFAOYSA-N 284.279 0.458 0 40 CCAB CNc1cc(C(=O)NCCS(C)(=O)=O)cc(Cl)n1 50711225 WASPOQAFNFPNPR-UHFFFAOYSA-N 291.760 0.551 0 40 CCAB COC(=O)CN1Cc2c(OC)ccc(OC)c2[C@H](O)C1 40474030 IMWGWVXLOKSBEJ-SNVBAGLBSA-N 281.308 0.726 0 40 CCAB Cc1oc2nc[nH]c(=O)c2c1C(=O)N[C@H](C)C(=O)O 37434653 NUNUVHAYQFZCBF-SCSAIBSYSA-N 265.225 0.027 0 40 CCAB CCS(=O)(=O)c1ccc(N2CCOCC2)cc1N 42783762 UTTLXRROTGARJY-UHFFFAOYSA-N 270.354 0.899 0 40 CCAB Cc1ccc(-n2ncc3c(=N)n(N)cnc32)cc1F 103707178 OHLNSRPQLMOVBM-UHFFFAOYSA-N 258.260 0.863 0 40 CCAB CC(C)C(=O)NCCNC(=O)N[C@H](C)Cn1ccnc1 48004383 XODCQOWEKWHFCR-LLVKDONJSA-N 281.360 0.343 0 40 CCAB COCCNC(=O)CN(C)Cc1ccoc1C(=O)OC 57949231 YSBYUMNTMAIQSX-UHFFFAOYSA-N 284.312 0.261 0 40 CCAB CCOC(=O)CCN(C(=O)c1ccc(=O)n(C)n1)C1CC1 58086669 RMFIKOBJGFHNAA-UHFFFAOYSA-N 293.323 0.338 0 40 CCAB Cc1nn(CC(=O)NCC2CC2)c(C)c1CCO 97115012 PAGBOIGSFCUEBK-UHFFFAOYSA-N 251.330 0.561 0 40 CCAB CCNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 3457933 OWTOIWPUPJBKJZ-UHFFFAOYSA-N 267.329 0.623 0 40 CCAB Nc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)cc1)CC(=O)N2 9109589 ATIQJOLJYRXTKZ-MRVPVSSYSA-N 272.264 0.532 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2CCCNC2)cc1C(N)=O 71397456 QZFNXAMSSFNMED-SNVBAGLBSA-N 297.380 0.124 0 40 CCAB Cc1cccc(C(=O)NC(=S)Nc2nnn[nH]2)c1 6131923 ZBORFQPVWYYOJS-UHFFFAOYSA-N 262.298 0.635 0 40 CCAB Cc1nn(C(F)F)c(C)c1CC(=O)O[C@@H](C)C(N)=O 65688212 CDMIMNDYGNBJBB-ZETCQYMHSA-N 275.255 0.855 0 40 CCAB CSC[C@@H](C)C(=O)N1CCN(CC(=O)N(C)C)CC1 66819330 UTPSHASFTPMBKF-LLVKDONJSA-N 287.429 0.218 0 40 CCAB CC[C@@H](CO)NC(=O)N[C@@H]1CCN(c2ccccc2)C1=O 69476115 YXLJAYSMNQZJMI-WCQYABFASA-N 291.351 0.862 0 40 CCAB Cc1ccccc1CNC(=O)C(=O)NC[C@@H](C)O 408708279 XEFHXJBEEPQWHM-SNVBAGLBSA-N 250.298 0.108 0 40 CCAB CNC(=O)[C@@H]1CN(C[C@H](O)c2ccc(F)cc2)CCO1 97082040 SZXXOEPIWZTZDB-STQMWFEESA-N 282.315 0.306 0 40 CCAB COCc1ccccc1CNC(=O)[C@@H]1COCCN1 88370070 ITACFJYCOMSJIC-ZDUSSCGKSA-N 264.325 0.438 0 40 CCAB COC(=O)c1cc(OC)c(S(=O)(=O)O)s1 74942130 OOYKICJBWUYOPP-UHFFFAOYSA-N 252.269 0.790 0 40 CCAB in-vitro COc1ccc(C)cc1[C@H](C)NC(=O)[C@H]1CNC(=O)N1 89612006 FHVBKRYHYSEACZ-GXSJLCMTSA-N 277.324 0.862 0 40 CCAB O=C(O)CCNCc1cnc(N2CCCC2)nc1 62717834 PQEBRZPGRJHUGH-UHFFFAOYSA-N 250.302 0.641 0 40 CCAB COc1ccc2c(c1)c1nc(O)n(N)c(=O)c1n2C 408712441 DTNLSBJVVWTVTD-UHFFFAOYSA-N 260.253 0.316 0 40 CCAB CCOC(=O)[C@H](C)NCCCC[C@H](N)C(=O)OC 65740843 WJTUJLFAVAPQNV-UWVGGRQHSA-N 260.334 0.198 0 40 CCAB in-vitro COc1ccc(CN(C)C(=O)[C@@H](N)C(C)C)nn1 79435903 DUVUFVBYOFLILO-NSHDSACASA-N 252.318 0.427 0 40 CCAB COc1ccc(NC(=O)C(=O)NC[C@](C)(O)C2CC2)cc1 62021771 IYUADCJNYKOCFO-HNNXBMFYSA-N 292.335 0.911 0 40 CCAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 218250659 UVJBVJMFMUZMMX-RYUDHWBXSA-N 270.350 0.476 0 40 CCAB Cc1nc([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)no1 72386241 HPSCJGYFRJQCQT-VIFPVBQESA-N 297.340 0.637 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)C2(c3ccccc3)CC2)CCO1 72379590 AXIIRCJPVJYCKE-OAHLLOKOSA-N 288.347 0.821 0 40 CCAB COc1ccccc1S(=O)(=O)N[C@H]1CCCNC1 39325687 JVFXBFXBYGEELT-JTQLQIEISA-N 270.354 0.726 0 40 CCAB Cc1cnc(CCNC(=O)[C@]2(C)CN(C)CCO2)s1 72378287 WXAIRYBLGLZJAW-ZDUSSCGKSA-N 283.397 0.831 0 40 CCAB CCn1c(Cc2ccccc2)nnc1S(=O)(=O)CCO 83025095 YNAYMQPGGIHPGM-UHFFFAOYSA-N 295.364 0.655 0 40 CCAB Cc1ccc(=O)n(CC(=O)Nc2ccc(C(N)=O)cc2)n1 44394625 XNZLEVOZRPWCJZ-UHFFFAOYSA-N 286.291 0.289 0 40 CCAB Cc1cc(C)cc(-n2ncc3c(=O)n(N)cnc32)c1 85397907 VAADCADZWQAYPV-UHFFFAOYSA-N 255.281 0.913 0 40 CCAB CN(C)C(=O)CN1CCC2(C1)CN(Cc1cccnc1)C2 96202646 WCSVICGMHLRCIG-UHFFFAOYSA-N 288.395 0.678 0 40 CCAB Cc1c[nH]c([C@@H]2CN(C(=O)CN3CCCC3=O)CCO2)n1 257322086 WENSUOSMIRCCBN-NSHDSACASA-N 292.339 0.240 0 40 CCAB Cc1cn(C)c([C@H]2CN(C(=O)c3cnccn3)CCO2)n1 257281189 OOBHEMKHUJPCNT-GFCCVEGCSA-N 287.323 0.732 0 40 CCAB CC(=O)N1CCC[C@H]2N(S(C)(=O)=O)CCC[C@@]21C 257286993 PNYPZSHVWBKQKH-NEPJUHHUSA-N 274.386 0.811 0 40 CCAB O=C(NC1CC1)[C@H]1CN(C(=O)C2CCC2)Cc2ccnn21 575406289 WNXWPYZGXSTQFK-CYBMUJFWSA-N 288.351 0.845 0 40 CCAB C[C@H](NC(=O)C(C)(C)C)C(=O)NCCCn1ccnc1 78617824 SGKUCYUMKAWZNR-NSHDSACASA-N 280.372 0.940 0 40 CCAB Cc1nn(C)cc1CNC(=O)C(=O)Nc1cccnc1 13726928 AOXIRRFONZVUAB-UHFFFAOYSA-N 273.296 0.378 0 40 CCAB Cc1nnc(NC(=O)CSc2ncn[nH]2)s1 18285075 WISHRUXMKQWLGY-UHFFFAOYSA-N 256.316 0.695 0 40 CCAB Cc1ccn(C[C@H](C)C(=O)NCc2nccn2C)n1 19238019 CXVFOQYPIARIBF-JTQLQIEISA-N 261.329 0.878 0 40 CCAB O=C(COC(=O)C1=COCCO1)NCc1cccs1 3575944 XRMMSPDAZRFRJJ-UHFFFAOYSA-N 283.305 0.796 0 40 CCAB Cc1cc(CN2CCN(C[C@@H](C)O)[C@@H](C)C2)no1 106840883 NKQONHMFOJZCGQ-WDEREUQCSA-N 253.346 0.870 0 40 CCAB Cn1cc(Cl)cc1C(=O)N1CCC(O)(C(=O)O)CC1 262182707 XSRDNGZOPMMSOK-UHFFFAOYSA-N 286.715 0.730 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN(Cc2nccn2C)C1 72368068 CQPOALPIJKDODP-LLVKDONJSA-N 250.346 0.720 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3ccccc3)[C@@H]2C1 1565542095 LNVZRCZFVGFTHW-QWHCGFSZSA-N 294.376 0.793 0 40 CCAB CSc1nnc(-c2nonc2NC(C)=O)n1C 9877792 MDXTUYYBNDJKLV-UHFFFAOYSA-N 254.275 0.545 0 40 CCAB Cn1c(=O)c2ccc(-c3ccco3)nc2n(C)c1=O 12427980 VUHBFPCBKYAWKK-UHFFFAOYSA-N 257.249 0.892 0 40 CCAB COc1ccc(C(=O)NCCN2C(=O)COC2=O)cc1F 575615163 CAZCTJKOCJIIHM-UHFFFAOYSA-N 296.254 0.543 0 40 CCAB C[C@@H](O)CN1CCN(Cc2cnn(C)c2)C[C@H]1C 78766588 FSVUEIGVUHCWJE-VXGBXAGGSA-N 252.362 0.307 0 40 CCAB CC(C)C[C@H](N)C(=O)N[C@@H](C(N)=O)c1ccc(O)cc1 1570250 NHLUNNSOUVMTQB-NWDGAFQWSA-N 279.340 0.408 0 40 CCAB O[C@H](CNc1ncc(Cl)cc1F)CN1CCOCC1 79024060 OHZNNJCQQCRJQB-SNVBAGLBSA-N 289.738 0.979 0 40 CCAB CC1CCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)CC1 2944287 LVIDFODHBFCHRB-LBPRGKRZSA-N 288.413 0.917 0 40 CCAB CCCC[S@@](=N)(=O)CC[C@H](N)P(=O)(O)O 3590906 OJAKPNGDSHOYDI-KWKYVRJSSA-N 258.280 0.686 0 40 CCAB CC(C)N1C[C@H](C(=O)N[C@H](C)Cn2cccn2)CC1=O 42369235 IMQBAJQCJQKXHO-VXGBXAGGSA-N 278.356 0.645 0 40 CCAB O=C1CN(S(=O)(=O)c2cc(F)cc(F)c2)CCN1 10495461 SOHWDUDWOOAPCU-UHFFFAOYSA-N 276.264 0.085 0 40 CCAB CC(C)NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 2944805 WIUYXLRYMIKLCH-UHFFFAOYSA-N 268.294 0.508 0 40 CCAB CCOC(=O)N(C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 47704929 ZZCAEOWXSXQMGG-NXEZZACHSA-N 258.318 0.711 0 40 CCAB Cc1cc(C)n(C[C@@H]2CN([C@H]3C[C@H](C)OC3=O)CCO2)n1 106666023 QMSQPLFFRAAQOC-IHRRRGAJSA-N 293.367 0.905 0 40 CCAB Cn1c(=O)c2[nH]c(Nc3ccccc3N)nc2n(C)c1=O 1409335 AZZJLNUEOZFLHR-UHFFFAOYSA-N 286.295 0.286 0 40 CCAB CNC(=O)c1nnsc1N1C[C@H](C)O[C@H](C)C1 1416937 IIRWIENCVIPABK-KNVOCYPGSA-N 256.331 0.511 0 40 CCAB O=C(CNc1ccccc1-n1cncn1)N1CCNC1=O 26784649 DWXZZCRLURWKCN-UHFFFAOYSA-N 286.295 0.231 0 40 CCAB CCN(CCO)S(=O)(=O)N(C)C1CCCCC1 37897411 QWKBKNHESJBSCL-UHFFFAOYSA-N 264.391 0.810 0 40 CCAB CCO[C@@H]1CCCN(C(=O)C2(CN)CCOCC2)C1 44764010 AVCXLEMGPWDHGM-GFCCVEGCSA-N 270.373 0.769 0 40 CCAB CCN1CCN(c2nn3c(=O)cc(C)nc3s2)CC1 44897092 BBFHFOMEIKGENY-UHFFFAOYSA-N 279.369 0.601 0 40 CCAB CS(=O)(=O)NC1CC2(CCN(Cc3ccccn3)C2)C1 108527606 BXNGHNXWRGBKIW-UHFFFAOYSA-N 295.408 0.985 0 40 CCAB CCS(=O)(=O)NCCNC(=O)c1c(C)oc(C)c1C 58363908 ZMAVPCUKRSHQOY-UHFFFAOYSA-N 288.369 0.874 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccsc2)[C@@H]2CCO[C@H]12 108527229 KIRMPNVXZCIHBG-HBNTYKKESA-N 280.349 0.724 0 40 CCAB Cc1cc(C)n(CCC(=O)NCCN2CCOCC2)n1 27969164 PHPYCYHELWZVTQ-UHFFFAOYSA-N 280.372 0.338 0 40 CCAB COc1ccccc1[C@@H]1CC2(C)NC(=O)C1C(=O)N2 62001823 GCJMOFKZDMMILQ-VOIZVOFFSA-N 260.293 0.761 0 40 CCAB biogenic COC(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C 29598013 UBWHOXPCBXLMPA-ZDUSSCGKSA-N 276.336 0.859 0 40 CCAB CCC[C@H](NC(N)=O)C(=O)Nc1ccc(CCO)cc1 60366917 NRJSOQQOZLDZKZ-LBPRGKRZSA-N 279.340 0.997 0 40 CCAB CN(Cc1cnn(C)c1)Cn1nnnc1C(C)(C)C 48620815 ZRFBVQRNKGROMB-UHFFFAOYSA-N 263.349 0.794 0 40 CCAB O=C(O)c1ccc(NC(=O)[C@@H]2COCCO2)c(F)c1 63009007 AZZXJFOECIKJDK-JTQLQIEISA-N 269.228 0.878 0 40 CCAB CCNC(=O)c1nc(S(C)(=O)=O)n2ccccc12 49308081 MLMIRGSBUKSDCX-UHFFFAOYSA-N 267.310 0.488 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](Nc2ncccn2)C1 49321989 MHJNSQBKCQWKMO-SECBINFHSA-N 256.331 0.313 0 40 CCAB Cc1cccc(-n2nnnc2SCC(=O)NCCO)c1 5016367 FKWFGONGABLWSM-UHFFFAOYSA-N 293.352 0.171 0 40 CCAB CCOC(=O)[C@@H](C)N1CCN(CC(=O)N2CCCC2)CC1 65498102 OZXJMHISQPTSHJ-CYBMUJFWSA-N 297.399 0.178 0 40 CCAB NC(=O)CN1CCC(c2nnc3ccccn23)CC1 67442522 XDIVHORMELRWSB-UHFFFAOYSA-N 259.313 0.394 0 40 CCAB Cc1cc(C)cc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)c1 20156425 WZPAZSITNRULMW-UHFFFAOYSA-N 274.276 0.770 0 40 CCAB COc1cc(Cc2cnc(N)[nH]c2=O)cc(OC)c1OC 32207804 ZKFZTBRMADDRMK-UHFFFAOYSA-N 291.307 0.969 0 40 CCAB in-vitro C[C@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H](C)O1 35670740 AMPAAMAAPZOYDJ-QWRGUYRKSA-N 251.330 0.989 0 40 CCAB O=C(Cn1cccn1)N1CCN(c2ccccc2O)CC1 38680057 OMTWIJWJBVGTPQ-UHFFFAOYSA-N 286.335 0.938 0 40 CCAB O=C(OCc1ccccc1)N1CCN(CCO)CC1 35118294 WITCLTOOIPMTGJ-UHFFFAOYSA-N 264.325 0.933 0 40 CCAB CS(=O)(=O)N1CC(C(=O)NCCC2=CCCCC2)C1 70817244 GOUDEPQPAPPFBR-UHFFFAOYSA-N 286.397 0.885 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 218368269 USRFBBREVMITDA-OLZOCXBDSA-N 284.377 0.730 0 40 CCAB COc1ccc(CCC(=O)O)cc1OS(=O)(=O)O 77291743 QZIYZVFIROFZCV-UHFFFAOYSA-N 276.266 0.894 0 40 CCAB in-vitro C[C@H]1CN(S(=O)(=O)CCN2CCCC2)C(C)(C)CO1 192823388 XEURQPVLVAKJRW-LBPRGKRZSA-N 290.429 0.911 0 40 CCAB CCNc1ncc(C2=NO[C@H](C(=O)OCC)C2)cn1 226080290 TUFDBCJFZYQIDK-JTQLQIEISA-N 264.285 0.965 0 40 CCAB COCCN1CC[C@H]2OCC[C@@]2(C(=O)N2CCCO2)C1 96038843 SXZVVDAXHUITOT-TZMCWYRMSA-N 284.356 0.278 0 40 CCAB CCn1ccc(NC(=O)CCNC(=O)c2ccnn2C)n1 96192357 CBMPBWTUTFRTCG-UHFFFAOYSA-N 290.327 0.395 0 40 CCAB CCOC(=O)c1csc(=O)n1Cc1nnc(C)o1 97096249 NDWJVBOKXVWZLK-UHFFFAOYSA-N 269.282 0.826 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)[C@H](N)CC(=O)O)ccc12 98092193 AAGPGZSFBVEQMU-SNVBAGLBSA-N 290.275 0.842 0 40 CCAB COC(=O)N1CCC[C@H](N[C@@H]2C[C@H](C)N(C)C2)C1 252487277 VFHVTTPVQKWQLX-SDDRHHMPSA-N 255.362 0.899 0 40 CCAB Cc1c[nH]c([C@@H]2CCCN2S(=O)(=O)N(C)C)n1 257344069 ZVQMIQQNQVHZPI-VIFPVBQESA-N 258.347 0.661 0 40 CCAB COc1ccc(CN2CCN(C)C[C@@H](C(N)=O)C2)cc1 257202221 AKYZMAQMJAKJGT-CYBMUJFWSA-N 277.368 0.544 0 40 CCAB CS(=O)(=O)c1cnc(N2CCCC2)nc1[C@@H]1CCNC1 257221720 DQGLACGDRADESL-SNVBAGLBSA-N 296.396 0.557 0 40 CCAB COCCn1nc([C@@H]2CCCNC2)n(C2CC2)c1=O 824463886 HZRAWUZABWOFOX-SNVBAGLBSA-N 266.345 0.493 0 40 CCAB C[C@H]1C[C@H]1C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 575403099 CRPGIWHZKIVWDK-RYMFRWLXSA-N 292.379 0.738 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)CCc2ccccc2)C[C@@H]1O 585275977 CEMIBZNAEGWABE-KGLIPLIRSA-N 290.363 0.575 0 40 CCAB CN(C)CCNC(=O)c1nn(C2CCCC2)cc1N 685936354 SFIFJMHYSHRRIF-UHFFFAOYSA-N 265.361 0.872 0 40 CCAB Cc1cccc(S(=O)(=O)N2CC[C@H](CN)C2)c1 50246493 VBIYRNNHCXRBRR-LLVKDONJSA-N 254.355 0.964 0 40 CCAB Cc1nccn1CCNC(=O)C(=O)NC(C)(C)C 38718607 QGNAWNJDRSHMRK-UHFFFAOYSA-N 252.318 0.222 0 40 CCAB Cc1nc(C(=O)N2CCOC[C@@H]2C(=O)O)cs1 88375672 WOZAQBYRXUZPCL-MRVPVSSYSA-N 256.283 0.377 0 40 CCAB COCc1ccc(CNC(=O)CN2CC[C@@H](CO)C2)cc1 89420329 BYYJDUPJQUIQQW-OAHLLOKOSA-N 292.379 0.763 0 40 CCAB CC(=O)Cn1c(=O)n(C)c(=O)c2cc(F)c(F)cc21 888106975 HHCBKWGDSVJQOZ-UHFFFAOYSA-N 268.219 0.567 0 40 CCAB COCCN1[C@@H](C)CN(C(=O)[C@@H](N)C(C)C)C[C@@H]1C 195554731 VMPRSIJZSYHPPF-AVGNSLFASA-N 271.405 0.537 0 40 CCAB CCOc1ccccc1CCC(=O)OCC(=O)NC(N)=O 5151219 WEFOUCQNLRMSRW-UHFFFAOYSA-N 294.307 0.756 0 40 CCAB CC(C)NC(=O)CN(C)[C@H](C(N)=O)c1ccccc1 21311370 VDVROWOUHWCWAJ-ZDUSSCGKSA-N 263.341 0.669 0 40 CCAB COc1ccc(S(=O)(=O)N(C)OC)cc1NC(C)=O 7686298 VPJKFOQDFCAQEE-UHFFFAOYSA-N 288.325 0.836 0 40 CCAB O=C(O)C1(C(=O)NCCc2ccc3c(c2)OCCO3)CC1 50290042 SMNRKUKIELEUNJ-UHFFFAOYSA-N 291.303 0.981 0 40 CCAB C[C@@H]1N(C)C(=O)COC12CCN(C(=O)c1cc[nH]c1)CC2 1565548769 JFPVAWZDUSCHAT-NSHDSACASA-N 291.351 0.867 0 40 CCAB O=C(O)COc1ccccc1/C=C1\NC(=S)NC1=O 12377736 KKYDQVAGMODEPF-YVMONPNESA-N 278.289 0.495 0 40 CCAB CCOc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1 19324907 FPFQCCHPJAYNAT-UHFFFAOYSA-N 297.380 0.580 0 40 CCAB O=C(NCCN1C(=O)COC1=O)c1cccs1 575616822 QBBAOYSSMPLJGW-UHFFFAOYSA-N 254.267 0.457 0 40 CCAB COCC(=O)N[C@@H](C)C(=O)Nc1nc2c(s1)CCC2 32826949 QWNROEPNHGLDQH-ZETCQYMHSA-N 283.353 0.721 0 40 CCAB O=C(O)c1cccc(N2CCS(=O)(=O)CC2)n1 51043052 DDDMXOKBQQLDQE-UHFFFAOYSA-N 256.283 0.015 0 40 CCAB Cn1c(=O)c2c(c3ccccc31)O[C@@](C)(CO)[C@H](O)C2 487647 UTACRIJPENVRBM-DOMZBBRYSA-N 275.304 0.585 0 40 CCAB biogenic CC[N+]1=C(C)OCC1(COC(C)=O)COC(C)=O 394220 ZWZMEHNFOLXTJV-UHFFFAOYSA-N 258.294 0.332 0 40 CCAB O=C1OCC/C1=C\NCCCN/C=C1\CCOC1=O 1735081 PFHXZJCFODGLEB-GFULKKFKSA-N 266.297 0.217 0 40 CCAB COC(=O)[C@H](C)Sc1nc(O)c2cn[nH]c2n1 4249727 QBJXSYFHGSIZTN-BYPYZUCNSA-N 254.271 0.712 0 40 CCAB OC[C@@H](O)[C@H](O)[C@H](O)C(c1ccccc1)c1ccccc1 4962313 JVGNUGXWTRLOLK-HYVNUMGLSA-N 288.343 0.894 0 40 CCAB COCCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1 6175217 FEHNGDJYBSBWOK-JTQLQIEISA-N 286.353 0.116 0 40 CCAB CC1CCC(NC(=O)CSc2nnnn2C)CC1 6643518 QDEWXMLXEJJMRT-UHFFFAOYSA-N 269.374 0.997 0 40 CCAB CCCNS(=O)(=O)c1ccc(OCC(=O)NC)cc1 6880379 VNDREQUBCOJVKV-UHFFFAOYSA-N 286.353 0.500 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1C1[C@H]3C4C5[C@@H]1[C@@H]5C2[C@H]43 104188355 FOVABRXCXSLHGN-SJVZNBRFSA-N 279.299 0.648 0 40 CCAB O=C(NCCc1cc(=O)[nH]cn1)c1[nH]nc2c1CCCC2 23478757 QUZBBSDPGCRSTA-UHFFFAOYSA-N 287.323 0.344 0 40 CCAB CCOCCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 95400899 RVBLTJCFOUXUHG-CHWSQXEVSA-N 290.429 0.264 0 40 CCAB Cn1cc(NC(=O)Cn2c(=O)cnc3ccccc32)cn1 25306499 ZJONOGADTIWGPW-UHFFFAOYSA-N 283.291 0.769 0 40 CCAB N=c1c2cnn(-c3ccc(F)c(F)c3)c2ncn1N 103707167 KIAFXLAGIGKULU-UHFFFAOYSA-N 262.223 0.693 0 40 CCAB OCCN1CCN(C[C@@H](O)c2ccccc2Cl)CC1 57594262 XDPQQZJSXBTFDO-CQSZACIVSA-N 284.787 0.983 0 40 CCAB CC(C)COC(=O)N1N=N[C@H]2[C@H]3O[C@@H](CC3=O)[C@@H]21 102959324 FUQLHILUPYDCDM-JXUBOQSCSA-N 253.258 0.939 0 40 CCAB CC(C)N(C)C(=O)Cn1c(-c2ncccn2)noc1=O 58278541 SHNBHTOAPMYHOM-UHFFFAOYSA-N 277.284 0.160 0 40 CCAB CN1CCN(c2c(NCc3ccccc3)c(=O)c2=O)CC1 101681460 GELYBGSWXWRSRR-UHFFFAOYSA-N 285.347 0.647 0 40 CCAB CN(C)c1cc(CNC(=O)NC[C@@H]2CCOC2)ccn1 48345009 ZFDIJIVDYPTATJ-LBPRGKRZSA-N 278.356 0.983 0 40 CCAB CC[C@H](C)[C@@H](Nc1cc(C)nc2ncnn12)C(N)=O 84721402 PXYGLPIAVUSNFV-OIBJUYFYSA-N 262.317 0.745 0 40 CCAB CS(=O)(=O)NC1CCN(C(=O)/C=C/c2ccco2)CC1 49087411 CIOMPEJMIZUDFU-SNAWJCMRSA-N 298.364 0.833 0 40 CCAB C[C@H]1[C@H](C(=O)O)CCN1S(=O)(=O)N1CCCC1 92921236 DPYQKIHCWRFPHW-DTWKUNHWSA-N 262.331 0.122 0 40 CCAB COC(=O)[C@H]1CCC[C@H]1C(=O)NCc1ncc[nH]1 97048352 HNCVDQFTMYLZRP-BDAKNGLRSA-N 251.286 0.615 0 40 CCAB CCOCCO[C@H](C)C(=O)NC[C@@H]1CCN(C)C1 65516449 HIGUVKIQIXCSFY-NEPJUHHUSA-N 258.362 0.496 0 40 CCAB O=C(O)CCS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 4716673 HUHGYAWFBTWHLY-UHFFFAOYSA-N 271.250 0.370 0 40 CCAB biogenic O=C(COCC1CC1)N1CCN([C@@H]2CCC[C@H]2O)CC1 72269407 DCKDNIOLDRPWGG-ZIAGYGMSSA-N 282.384 0.471 0 40 CCAB CSC1=N[C@@]2(N=C(N)N1)C(=O)Nc1ccccc12 20799762 HRLCWDALRBJSHL-LLVKDONJSA-N 261.310 0.428 0 40 CCAB O=C(Cc1ccccc1)NCC(=O)N1CCOCC1 16642935 POLSMFDAAKFRPP-UHFFFAOYSA-N 262.309 0.204 0 40 CCAB O=C(c1c[nH]c(=O)[nH]1)N(C[C@H]1CCOC1)C1CC1 69351812 CSLZWDFUUDAFBR-MRVPVSSYSA-N 251.286 0.344 0 40 CCAB CON(C)C(=O)CS(=O)(=O)NC1CCC(C)CC1 69587361 WNQYWBRNHFHZNN-UHFFFAOYSA-N 278.374 0.504 0 40 CCAB Cc1nnc(O)c(C(=O)N[C@H]2CCc3nccn3C2)c1C 97197335 VEBPOXZIFFJHAA-JTQLQIEISA-N 287.323 0.740 0 40 CCAB COC(=O)[C@](C)(O)CNC(=O)COc1cc(C)ccc1C 95942125 OXDLRAJPIYHDPW-OAHLLOKOSA-N 295.335 0.722 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@H]1CNC(=O)N1)c1ccc(F)cc1 89312186 MISBKXAVMCNXAV-NEPJUHHUSA-N 294.330 0.226 0 40 CCAB CCN1CCO[C@H](CNCc2nc(C)ccc2O)C1 75133629 GQKKUXMHSYIPLZ-GFCCVEGCSA-N 265.357 0.906 0 40 CCAB Cc1cc(C)c(CNC(=O)NC[C@@H]2CCCN2C)c(=O)[nH]1 75124176 GMHDIZFXQLHJFC-LBPRGKRZSA-N 292.383 0.885 0 40 CCAB CC(C)c1nc(S(=O)(=O)N(C)C[C@H](O)C2CC2)c[nH]1 89891107 ILOYOUVUEKJYSK-JTQLQIEISA-N 287.385 0.925 0 40 CCAB CCN1CCN(C(=O)NCc2nnc3ccccn23)CC1 89977295 ZFFXTCBZVLGWGQ-UHFFFAOYSA-N 288.355 0.576 0 40 CCAB CCOCCOC(=O)c1cccc(S(=O)(=O)NC)c1 21712018 WHRCVXVJIRELSC-UHFFFAOYSA-N 287.337 0.788 0 40 CCAB O=C(CNCCCN1CCOCC1)Nc1ccccc1 35311503 KZUQZTAMYLGJLE-UHFFFAOYSA-N 277.368 0.937 0 40 CCAB biogenic CC(=O)Nc1nnc(S(=O)(=O)NC2CCCC2)s1 36182532 VBUULEOVKUCPII-UHFFFAOYSA-N 290.370 0.717 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CO 218492297 YCFCQWGIZJQVDB-VWYCJHECSA-N 259.302 0.026 0 40 CCAB CS(=O)(=O)N1CCC(Cn2cc(C(=O)O)cn2)CC1 72366198 BSBWYXXVHJJQMB-UHFFFAOYSA-N 287.341 0.253 0 40 CCAB O=S(=O)(CCc1ccccc1)NC[C@@]1(O)CCOC1 178986885 FCAZUPQZHDJZIM-ZDUSSCGKSA-N 285.365 0.300 0 40 CCAB CCO[C@@H]1C[C@H]2CN(C(=O)c3ccnnc3)CCN2C1 96183153 PMMLGCJMXHGBRD-QWHCGFSZSA-N 276.340 0.412 0 40 CCAB CC(C)C(=O)NC[C@]12COC[C@H]1CN(c1ncccn1)C2 96208766 YWAWTVCITRWADF-DOMZBBRYSA-N 290.367 0.702 0 40 CCAB NC(=O)c1cc(C[C@@H]2CCCN(c3ncccn3)C2)ncn1 257324205 WNRDMWFLSCFVBT-NSHDSACASA-N 298.350 0.825 0 40 CCAB CO[C@H]1CN(C(=O)Cn2ccnc2)C[C@@]12CCCO2 257271062 MWPRBQSFKNODIF-AAEUAGOBSA-N 265.313 0.290 0 40 CCAB O=C(Cn1ccnc1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257336717 YPSFPUPJQIJLGZ-ZIAGYGMSSA-N 287.319 0.534 0 40 CCAB O=C(NC1(c2ccccc2)CCOCC1)[C@H]1CNCCO1 257198164 VCWITYSTSYCNFE-CQSZACIVSA-N 290.363 0.797 0 40 CCAB CCc1cc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)on1 257319357 VSBGEFDQPAZNEL-JSGCOSHPSA-N 280.324 0.993 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)c2cc(C)no2)CC[C@@H]1O 257270138 MSXWMQWJUXIZCU-QWRGUYRKSA-N 281.312 0.085 0 40 CCAB COc1ccc(CN2CCN(C)C[C@H](C(N)=O)C2)cc1 257202222 AKYZMAQMJAKJGT-ZDUSSCGKSA-N 277.368 0.544 0 40 CCAB O=C(NC[C@@H]1CCOC1)c1cnc2n(c1=O)CCS2 42725371 CGRHLTDFMVXHHX-QMMMGPOBSA-N 281.337 0.115 0 40 CCAB C[C@H](C(=O)Nc1ccc(-n2cncn2)nc1)S(C)(=O)=O 45768531 RTVRLPGAXQBTPM-MRVPVSSYSA-N 295.324 0.034 0 40 CCAB CC(C)Oc1ccc(CNC(=O)Cn2cnnn2)cn1 48516841 SLWUEUBBSBYKJB-UHFFFAOYSA-N 276.300 0.172 0 40 CCAB Cc1cc([C@H]2CCCN2C(=O)CNS(C)(=O)=O)on1 57046517 DEYAILQFYQYSDF-SECBINFHSA-N 287.341 0.196 0 40 CCAB C[C@H](C(=O)O)N(C)S(=O)(=O)Cc1ccccc1 54053400 FYKGEICPYFJVPN-SECBINFHSA-N 257.311 0.921 0 40 CCAB NS(=O)(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 74039507 NXQQXTTYFUSDAG-SNVBAGLBSA-N 266.326 0.903 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@]2(CCNC2)C1 96957362 ZVVZJOWJJCCREB-ZWNOBZJWSA-N 256.346 0.968 0 40 CCAB CS(=O)(=O)NCCCNC(=O)c1cccs1 31217032 ZUTDDHIVMPOWKI-UHFFFAOYSA-N 262.356 0.417 0 40 CCAB COc1cc(O)c2c(c1)C1=C[C@H](O)[C@H](O)C[C@]1(C)OC2=O 14417434 MMHTXEATDNFMMY-NVBFEUDRSA-N 292.287 0.839 0 40 CCAB biogenic,in-vitro Cc1nc2n(n1)CCN(C(=O)c1cc(C3CC3)nn1C)C2 19286772 UKKRXMDFESZRGN-UHFFFAOYSA-N 286.339 0.853 0 40 CCAB CNC(=O)[C@@H]1CCN(C(=O)Cn2nc(C)cc2C)C1 19747973 QYRHCCOPTCHNPM-LLVKDONJSA-N 264.329 0.094 0 40 CCAB O=C1NC(=O)/C(=C/c2ccc(/C=C3\NC(=O)NC3=O)cc2)N1 1637135 GZMJNPDFTRZZQJ-OZDSWYPASA-N 298.258 0.047 0 40 CCAB O=C(NCCN1C(=O)C=CC1=O)c1ccc(F)cc1 203796024 ICZJTINEUOFDLT-UHFFFAOYSA-N 262.240 0.481 0 40 CCAB CCCC(=O)N[C@@](O)(C(=O)OCC)C(F)(F)F 2564975 SRWJCYPEXYCHCF-MRVPVSSYSA-N 257.208 0.717 0 40 CCAB COCC(=O)NCc1nc(C2CCSCC2)no1 575609043 XWFYEZADKVWEHC-UHFFFAOYSA-N 271.342 0.943 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccccn4)C(=O)[C@H]13)O2 2390805 XSEHIJHACSPQOL-OXJKWZBOSA-N 286.287 0.448 0 40 CCAB CO[C@H](CCSC)CNC(=O)CN1C(=O)CCC1=O 1775967849 DYCZPAMRAAQCDU-SECBINFHSA-N 288.369 0.020 0 40 CCAB CN(C(=O)c1cccn(C)c1=O)[C@H]1COC[C@@H]1F 585297556 GOXCCKKIJNXSSV-UWVGGRQHSA-N 254.261 0.194 0 40 CCAB O=C(Cc1cccnc1)N1CCN(c2cnsn2)CC1 618256437 RPESTHFONLHTNU-UHFFFAOYSA-N 289.364 0.824 0 40 CCAB CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1O 17111072 GYRJGTPMGIKWFW-UHFFFAOYSA-N 255.226 0.434 0 40 CCAB COc1ccc(CCNC(=O)[C@@H](N)CC(=O)O)cc1 85810985 VINOVBJBBIVVOJ-NSHDSACASA-N 266.297 0.156 0 40 CCAB Cc1cccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n1 10431081 OMKVGHHQTGLHLR-UHFFFAOYSA-N 298.306 0.472 0 40 CCAB COc1ccccc1CNS(=O)(=O)N1CCOCC1 40488192 MUGXOUYSSJKAFV-UHFFFAOYSA-N 286.353 0.362 0 40 CCAB O=S1(=O)CC[C@H](n2nc(C(F)(F)F)cc2O)C1 101449796 IEADQKCEHOIOAM-YFKPBYRVSA-N 270.232 0.967 0 40 CCAB Cc1cc(NC(=O)NCCCNS(C)(=O)=O)no1 32779555 KKOMSKMBPYFZLW-UHFFFAOYSA-N 276.318 0.044 0 40 CCAB Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1cccs1 1402192 TWZJCENIQPZCBU-UHFFFAOYSA-N 288.350 0.318 0 40 CCAB CC(=O)N1CCN([C@H]2CN(Cc3ccon3)C[C@@H]2C)CC1 76055729 WQERPINFKDEQJT-WFASDCNBSA-N 292.383 0.659 0 40 CCAB CN(CCCNC(=O)Cc1cccs1)S(C)(=O)=O 41950094 DBEXVZDCRUUDIJ-UHFFFAOYSA-N 290.410 0.688 0 40 CCAB CCN1CCN([C@@H](C)CNC(=O)c2cnc(C)cn2)CC1 46947368 WFJKCEPYGOBTIG-ZDUSSCGKSA-N 291.399 0.541 0 40 CCAB CNC(=O)[C@@H]1CCC[C@@]12CCN(C(=O)c1cn(C)cn1)C2 108536642 WKOXEOVZFSWEKC-NHYWBVRUSA-N 290.367 0.799 0 40 CCAB CC(C)Cc1noc(CN(C)[C@H]2CCS(=O)(=O)C2)n1 42679225 BZLSFQCSHQNRAF-JTQLQIEISA-N 287.385 0.887 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccc(C)o2)[C@@H]2CCO[C@H]12 108527538 IYNIYDMSDUIXCZ-HOSYDEDBSA-N 278.308 0.564 0 40 CCAB CN1C(=O)Cc2cc(S(=O)(=O)NC3CC3)ccc21 1431850 VTMIZZYQGRKHHM-UHFFFAOYSA-N 266.322 0.646 0 40 CCAB O=C1NCc2ccc(NC(=O)c3ccc[nH]c3=O)cc21 57558227 ZYHGIKVRZPHDRM-UHFFFAOYSA-N 269.260 0.871 0 40 CCAB COc1ccc(OC)c(C(=O)N2CCS(=O)(=O)CC2)c1 57795821 VACYKVCZBADFSA-UHFFFAOYSA-N 299.348 0.574 0 40 CCAB C[C@@H](NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2 57835369 SQKZHCYCWREIKD-MRVPVSSYSA-N 279.296 0.131 0 40 CCAB CCNC(=O)CNC(=O)CCCc1nc(C(C)C)no1 58099401 PUFQZTFZYWYECY-UHFFFAOYSA-N 282.344 0.768 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)CN1CCCCCC1=O 48234273 KQNOJDJNDOUWDR-GFCCVEGCSA-N 278.356 0.790 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2cnc(C)cn2)CC1 28197495 HVCNDPLMMDIJTG-UHFFFAOYSA-N 278.312 0.699 0 40 CCAB CS(=O)(=O)NCCNC(=O)Cc1cccc(F)c1 29678276 WAZVBKOJKVGRFT-UHFFFAOYSA-N 274.317 0.034 0 40 CCAB Cc1ccc(CNC(=O)Cn2nc(O)ccc2=O)s1 48354546 VSZKYTDYXIZQMH-UHFFFAOYSA-N 279.321 0.635 0 40 CCAB C[C@H](C(N)=O)N1CCC(NC(=O)c2cccs2)CC1 49001523 LLASZNCWSXHHFD-SECBINFHSA-N 281.381 0.816 0 40 CCAB Cc1ccc(NC(=O)C[C@H](NCCO)C(=O)O)cc1 4279940 NEIMZQJTPOAGBQ-NSHDSACASA-N 266.297 0.359 0 40 CCAB CCN(CC)CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 4294702 KMCWJCUNYIWRDS-NWJSVONSSA-N 294.351 0.195 0 40 CCAB CNC(=O)CN1CCC(NC(=O)Nc2ccccn2)CC1 65415434 GJDAVRBRIKAIOH-UHFFFAOYSA-N 291.355 0.414 0 40 CCAB CCC(=O)N[C@H]1CCCN(c2ncnc3c2cnn3C)C1 65437004 HRPKQANKRBDYBJ-JTQLQIEISA-N 288.355 0.858 0 40 CCAB CN(C)[C@H](CNC(=O)[C@H]1CCC(=O)N1)c1ccsc1 65590839 ZRLAXLBRRRHCJT-GHMZBOCLSA-N 281.381 0.746 0 40 CCAB CN(C)c1ccc(C(=O)OCC2(C)COC2)nn1 65517243 KZLMADLVGKJNKV-UHFFFAOYSA-N 251.286 0.736 0 40 CCAB CC(C)CN([C@H]1CCS(=O)(=O)C1)S(C)(=O)=O 4505241 HPTPOIHONNVHIO-VIFPVBQESA-N 269.388 0.091 0 40 CCAB CCn1ncc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2C)c1C 72397684 CKZHHNXJTLCSAB-BYCMXARLSA-N 278.400 0.851 0 40 CCAB NC(=O)CCS(=O)(=O)CCN1CCCCCC1 15255679 CMAHCMMGXFAOTH-UHFFFAOYSA-N 262.375 0.153 0 40 CCAB O=c1nncc(N2CCN(C3CCCCC3)CC2)[nH]1 19795450 UMTOTNFGRQFYNB-UHFFFAOYSA-N 263.345 0.620 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2c2ccc3nnnn3n2)c1 70008626 CLYOJNXFKHHCBB-NSHDSACASA-N 284.327 0.693 0 40 CCAB O=C(CN1CCCC[C@H]1Cn1cccn1)N1CCNC1=O 69632337 NWZFAUPZBBZWAU-LBPRGKRZSA-N 291.355 0.289 0 40 CCAB C[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCN(C)CC1 35670759 XFQQYXJWFMXSFJ-JTQLQIEISA-N 270.764 0.947 0 40 CCAB CN1CC[C@H](NC(=O)[C@@H]2CSc3ccccc3O2)C1=O 97002350 DVVFVLKIPUXVCD-ONGXEEELSA-N 292.360 0.887 0 40 CCAB O=C(NC[C@@H](O)CO)Nc1cccc2cnccc12 84494063 MDEINCMOGZVNGC-SNVBAGLBSA-N 261.281 0.710 0 40 CCAB O=S1(=O)C[C@@H](NCC2CC2)[C@H](N2CCCC2)C1 89819087 SERYTPXFZRJFAW-VXGBXAGGSA-N 258.387 0.247 0 40 CCAB OC[C@H]1COCc2c1cnn2CC1CCOCC1 306134078 NDBBITUUSVMZGH-NSHDSACASA-N 252.314 0.916 0 40 CCAB COc1cc(CNC[C@@H](C)O)ccc1OCC(=O)O 62716918 MADJGZYDUZKDEL-SECBINFHSA-N 269.297 0.629 0 40 CCAB Cn1nccc1C(=O)N1CCC[C@@H]1c1[nH]ncc1C(N)=O 72388639 IWHUUOAJAIYHLB-SECBINFHSA-N 288.311 0.219 0 40 CCAB CN(C[C@H]1Cc2ccccc2CO1)C(=O)c1c[nH]c(=O)[nH]1 238912446 SHLFCRDCWIJKFD-GFCCVEGCSA-N 287.319 0.917 0 40 CCAB Cn1cnc2cc(OC(=O)c3ccc(=O)[nH]n3)ccc21 70974040 OAOZRXXYJTULHZ-UHFFFAOYSA-N 270.248 0.876 0 40 CCAB CCn1c(=O)sc2cc(S(=O)(=O)NC)ccc21 225685899 GZUIMKDRCRQOST-UHFFFAOYSA-N 272.351 0.991 0 40 CCAB CC(=O)Nc1nccc([Sn](C)(C)C)n1 196050842 GQFDUSIKHMUDSF-UHFFFAOYSA-N 299.950 0.980 0 40 CCAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=N)N 226105232 SOIOMUWDRXGXJW-UHFFFAOYSA-N 271.342 0.560 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(Cc1ccncc1)CC2 96201481 MXZCEYWGSSIAGJ-LBPRGKRZSA-N 275.352 0.951 0 40 CCAB O=c1c(N2CCNCC2)nccn1Cc1ccccc1F 96530496 RCXADIDOSDKDKA-UHFFFAOYSA-N 288.326 0.840 0 40 CCAB OC[C@@H](O)COCC(F)(F)[C@@H](F)C(F)(F)F 98210564 MYYFNAVWRGBFBC-RFZPGFLSSA-N 256.142 0.892 0 40 CCAB CN1C(=O)[C@@H](c2cccnc2)CC12CCN(CCO)CC2 96261168 YPNHPMGLSBZHJO-CQSZACIVSA-N 289.379 0.854 0 40 CCAB CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccnnc1 96065675 IHWLBCREMOVVDV-AVGNSLFASA-N 277.324 0.885 0 40 CCAB C[C@@H]1CN(c2ncc(F)cn2)C[C@]12CCNC2=O 249693036 NJDQQZZLUQYZHN-PRHODGIISA-N 250.277 0.578 0 40 CCAB O=C(Cc1cccs1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257275186 NOHCFSTZFZXQEG-CHWSQXEVSA-N 296.392 0.195 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCc1cccnc1 24426763 PSLOLVZZANPEER-GFCCVEGCSA-N 297.380 0.512 0 40 CCAB CN1C[C@H](NC(=O)NCCc2cccs2)CC1=O 78869505 PBTIXUCWQUQISO-SECBINFHSA-N 267.354 0.821 0 40 CCAB CCCNC(=O)CNS(=O)(=O)N1CCCCCC1 22412466 DWDNYWCOZRSMEG-UHFFFAOYSA-N 277.390 0.223 0 40 CCAB C/C=c1/[nH]c(=O)/c(=C/c2ccc(Cl)cc2)[nH]c1=O 17108904 KBGSYULESPNNHJ-UGHYFMDNSA-N 262.696 0.346 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C)O1 1624962 XMAFQPWDTCGCJH-KDBVAPGDSA-N 299.245 0.747 0 40 CCAB in-vitro Cn1nc2c(cc1=O)C[C@H](C(=O)NC[C@@H]1CCCO1)CC2 238970458 ZIZGWPKOPFVIOH-PWSUYJOCSA-N 291.351 0.180 0 40 CCAB COCCNS(=O)(=O)Cc1ccc(C(=O)OC)cc1 20455590 FRLNDLWERLYNDP-UHFFFAOYSA-N 287.337 0.539 0 40 CCAB CN(C)C(=O)CNC(=O)c1ccc(C(F)(F)F)nc1O 26216431 MEEVLPRJZCYHSS-UHFFFAOYSA-N 291.229 0.624 0 40 CCAB CCCC[C@@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)C(=O)O 35410310 WTQTYIMNIDHHSZ-VHSXEESVSA-N 285.344 0.537 0 40 CCAB CN1CCN(C(=O)c2cnc3sccn3c2=O)CC1 52929079 ODKKORHKVJRUPW-UHFFFAOYSA-N 278.337 0.144 0 40 CCAB Cc1ccc(CNC(=O)[C@@H]2C[C@]3(CNCCO3)CO2)cc1 2056226082 JTSIZBUGJTWWSV-HOCLYGCPSA-N 290.363 0.759 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCO2 4504514 CZHARGRFRYPDMH-SECBINFHSA-N 283.305 0.332 0 40 CCAB Cc1cc(-c2nnc(NC(=O)c3ccnn3C)o2)nn1C 11695094 QFVNNSMNJJIZTI-UHFFFAOYSA-N 287.283 0.764 0 40 CCAB COc1cnc(N2CCC[C@@H](NS(C)(=O)=O)C2)nc1 2298188904 NVFBQBPGPHVSMI-SECBINFHSA-N 286.357 0.003 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)c1n[nH]c2ccccc12 40521828 HEGUVGHQBKVAOG-LLVKDONJSA-N 272.308 0.961 0 40 CCAB CNC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 76957045 BSOLNPPGNVMQLR-UHFFFAOYSA-N 263.265 0.971 0 40 CCAB C[C@H](CNS(=O)(=O)N(C)C)Oc1ccccc1 78705959 CWAMWJLCVZCTDP-SNVBAGLBSA-N 258.343 0.850 0 40 CCAB COC(=O)C[C@H]1CSCCN1C(=O)[C@@H]1CCCO1 78869187 KYAIUZADRKZWDX-UWVGGRQHSA-N 273.354 0.673 0 40 CCAB CC[C@](C)(NC(=O)C[C@@H](C)C(=O)OC)C(=O)OC 79110698 YZQVGZQFAWRVOI-PELKAZGASA-N 259.302 0.644 0 40 CCAB COc1ccc(/C=C(\NC(C)=O)C(N)=O)cc1OC 12364120 JLXHBGPOJKUVTJ-POHAHGRESA-N 264.281 0.666 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)NC(=O)c2cocn2)cc1 105753409 VLKBXOXODKRAOX-UHFFFAOYSA-N 294.288 0.996 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)N1 106035635 WIYDNGTUWALDAY-GARJFASQSA-N 291.351 0.623 0 40 CCAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 3221619 PQRYZRJKXCNTKT-HZGVNTEJSA-N 293.728 0.452 0 40 CCAB in-vitro O=C(O)/C=C\C(=O)N[C@H](Cc1ccccc1)C(=O)O 101300947 OQGKOQBYSJCHHV-JYESYGNLSA-N 263.249 0.439 0 40 CCAB biogenic Cc1ccc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)o1 29189822 WBAYXJPABARLQF-SNVBAGLBSA-N 286.353 0.742 0 40 CCAB CSc1ncccc1C(=O)N[C@@H]1CCS(=O)(=O)C1 12741050 CUYICOHUCLYNNP-MRVPVSSYSA-N 286.378 0.720 0 40 CCAB CCONC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1 12858569 YLWNBKCGPTWHMA-LLVKDONJSA-N 294.286 0.313 0 40 CCAB COCCNS(=O)(=O)c1cccc(C(=O)O)c1 12896237 ZLTKOTHXCBWNHJ-UHFFFAOYSA-N 259.283 0.310 0 40 CCAB COCCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 13521905 FDFVVQWFMFEZIP-UHFFFAOYSA-N 285.325 0.171 0 40 CCAB COc1ccccc1NC(=O)C(=O)NC[C@@H]1CCCO1 4122296 CMMBWWCYZWYCCZ-JTQLQIEISA-N 278.308 0.929 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1cccc2ncccc12 13624775 DYCSJFQJLRLWKO-UHFFFAOYSA-N 286.335 0.851 0 40 CCAB COC(=O)Cn1c(=O)c2c3c(sc2n(C)c1=O)CCC3 6760414 GROSODCXPDIJMA-UHFFFAOYSA-N 294.332 0.423 0 40 CCAB C[C@H](CNC(=O)[C@H]1CCC(=O)N1)N(C)c1ccccc1 69490816 WUJOIKTVSCGRRS-DGCLKSJQSA-N 275.352 0.906 0 40 CCAB O=C1OCC[C@@H]1N1CCN(C[C@H](O)c2ccccc2)CC1 69697924 MRMXKVZOIKFSGD-GJZGRUSLSA-N 290.363 0.653 0 40 CCAB CS(=O)(=O)CCCNC(=O)[C@@H]1COc2ccccc2C1 71941875 XRNJELAHQZXYTJ-LBPRGKRZSA-N 297.376 0.789 0 40 CCAB CN(C[C@H]1CCCC[C@@H]1O)C(=O)NCc1ncn(C)n1 97049599 GTGYJJNWCRLGRK-MNOVXSKESA-N 281.360 0.508 0 40 CCAB Nc1nc(N(CCO)C2CC2)cc(-n2cccn2)n1 97103079 KDWWHSQLJPOSBK-UHFFFAOYSA-N 260.301 0.206 0 40 CCAB CC(C)(C)[C@@H]1CCN(c2ccc3nnnn3n2)C[C@@H]1O 95467561 ZLYMSKADXJDYOA-ZJUUUORDSA-N 276.344 0.753 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@H]1COc2ccccc2O1 88374587 SOFDWYZHMPYOHK-BXKDBHETSA-N 293.275 0.138 0 40 CCAB CCOCCCNCc1cnc(N2CCOCC2)nc1 62717758 IXQBWLICWIRFMA-UHFFFAOYSA-N 280.372 0.829 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@H]1N 218089135 VQAXZCGZMYPFEV-TUAOUCFPSA-N 255.339 0.923 0 40 CCAB CC(C)(C)OC(=O)N1CC(NCCCN2CCOCC2)C1 71335406 JONGWHDDRYNNOT-UHFFFAOYSA-N 299.415 0.918 0 40 CCAB COCCNC(=S)Nc1nc(C)cc(OC)n1 225899057 WJHTXHDOWPUCEQ-UHFFFAOYSA-N 256.331 0.726 0 40 CCAB C[C@@H](O)CCNS(=O)(=O)c1ccc(Cl)c(N)c1 42783948 WNSOFDSFPYHWRC-SSDOTTSWSA-N 278.761 0.971 0 40 CCAB CC(C)(CNC(=O)c1ccc2c(c1)CCO2)C(N)=O 61982728 UAZHPGAFFVJASX-UHFFFAOYSA-N 262.309 0.863 0 40 CCAB O=C(Nc1nncs1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 135712128 DTBVBKURAWEEKE-FKSUSPILSA-N 265.294 1.000 0 40 CCAB COc1ccccc1[C@H]1NC(=O)NC2=C1C(=O)OC2 96530874 OIRWPRFCMUZYAQ-LLVKDONJSA-N 260.249 0.860 0 40 CCAB COC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)N(C)C)C2 96039168 SZZNMEFQXXLDHG-VXGBXAGGSA-N 292.401 0.310 0 40 CCAB O=C1CN(C2CCNCC2)C(=O)[C@H](c2ccccc2)CN1 91689970 DGYPFGZXEFXRFK-AWEZNQCLSA-N 287.363 0.481 0 40 CCAB CNC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCC=CO2)C1 95993650 FEKLBNJPEZSUJY-QWRGUYRKSA-N 252.314 0.664 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](O)c1cccc(F)c1 96521999 NRMQEDGOPZKMQH-WDEREUQCSA-N 262.302 0.655 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ncc[nH]2)CCN1C(C)C 257333624 YCILWJWWRPRPET-LLVKDONJSA-N 265.361 0.050 0 40 CCAB CCOCC(=O)N1CCOC[C@H]1c1[nH]ncc1C 257337364 YSMRCPFYLQUBAU-JTQLQIEISA-N 253.302 0.655 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@H]2C1 253488968 CKSRAUMVTQDPRG-YPMHNXCESA-N 294.376 0.931 0 40 CCAB CC(=O)N1CC2(CCN(CC(=O)O)CC2)C[C@H](O)C1(C)C 257287426 PPXXKRGJSWWDLL-LBPRGKRZSA-N 298.383 0.545 0 40 CCAB COC[C@@H]1CN(C(=O)c2cnn(C)c2)CC12CCNCC2 585104401 ZQYBRAMDGWKGLO-ZDUSSCGKSA-N 292.383 0.508 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cocn1 585288177 PUQDCIZXUCMRFZ-MXWKQRLJSA-N 270.285 0.175 0 40 CCAB CS(=O)(=O)N1CCN(c2ncnc3sccc23)CC1 116040 LDBJGCBJDZKJDS-UHFFFAOYSA-N 298.393 0.773 0 40 CCAB Cc1nsc(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 301381280 ZHORKTCKRUGVPE-NSHDSACASA-N 296.396 0.922 0 40 CCAB C[C@@H](O)CN(C)C(=O)CCNC(=O)OC(C)(C)C 95406732 MQAPVDUDPRKOQX-SECBINFHSA-N 260.334 0.740 0 40 CCAB CN1CCO[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)C1 95981010 CGMZKRCFKOEXEF-UONOGXRCSA-N 278.352 0.037 0 40 CCAB Nc1nc(SCCS(=O)(=O)c2ccccc2)n[nH]1 11150384 SVDMGEKHYXCKQX-UHFFFAOYSA-N 284.366 0.953 0 40 CCAB O=C([C@H]1CN(c2ncccn2)CCO1)N1CCCC1 1889095526 UJERUPCKDJZYHP-LLVKDONJSA-N 262.313 0.304 0 40 CCAB CN1CC2(CCN(C(=O)Cc3ccc(F)cn3)CC2)C1=O 1565547725 RTAFGWZPRXEWLB-UHFFFAOYSA-N 291.326 0.844 0 40 CCAB CNC(=O)C(=O)NCC1CCN(Cc2ccccc2)CC1 22999259 IHTQDXGTLGPFHY-UHFFFAOYSA-N 289.379 0.761 0 40 CCAB CCCCC(=O)NCCN1CCN(C(=O)OC)CC1 44227051 KRONAOXOLDZYCR-UHFFFAOYSA-N 271.361 0.677 0 40 CCAB Cn1cc(C(=O)NCCn2cc(-c3cccnc3)cn2)nn1 585148401 YBMRKBLEGGHEJD-UHFFFAOYSA-N 297.322 0.504 0 40 CCAB CCCn1nc(C(=O)N[C@H](C)[C@H]2CCCO2)ccc1=O 40508979 ASQUYLVUHNABCG-ZYHUDNBSSA-N 279.340 0.951 0 40 CCAB CC(=O)NC(NC(C)=O)c1ccc2c(c1)OCO2 351838 FLZYFROQFPGGSB-UHFFFAOYSA-N 250.254 0.686 0 40 CCAB CS(=O)(=O)N1CC(C(=O)NCc2cccs2)C1 70817311 RJULXJKNPXLMNC-UHFFFAOYSA-N 274.367 0.256 0 40 CCAB COC(=O)CN(CC(N)=O)Cc1ccc(Cl)cc1 52864084 XXDZZWRMDVJEGI-UHFFFAOYSA-N 270.716 0.800 0 40 CCAB COC(=O)c1ccc(CCN2CCC[C@@H]2C(N)=O)cc1 79073168 UGHKWXZLDSXMNN-CYBMUJFWSA-N 276.336 0.965 0 40 CCAB O=C(CSc1cc[nH]c(=O)n1)NCc1ccco1 4314553 LBPJZJMTXQAWJQ-UHFFFAOYSA-N 265.294 0.771 0 40 CCAB CC(=O)N[C@@H]([C@H]1C(=O)NN=C1C)C(Cl)(Cl)Cl 100989710 XFTHKTNRRGKVAM-WDSKDSINSA-N 286.546 0.983 0 40 CCAB CN(C)CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 47614718 ZGZRXCDGVGLGCI-GFCCVEGCSA-N 290.367 0.108 0 40 CCAB O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc[nH]c1=O 54016180 YOGLJLSWHCVLKI-NSHDSACASA-N 299.334 0.564 0 40 CCAB CCN1C(=O)N(CC)[C@@H]2[C@@H]1NC(=O)N2CCCC(=O)O 1430471 CWUIVCYEYOLPJE-ZJUUUORDSA-N 284.316 0.306 0 40 CCAB Cc1cccc(C)c1OCCCN1C[C@H](O)C[C@H]1C(N)=O 108079342 VIEVREYNGIHTBH-KGLIPLIRSA-N 292.379 0.993 0 40 CCAB O=C(NCCCN1C(=O)CNC1=O)c1ccc(F)cc1 72273275 SJAXLBPDIPVKQQ-UHFFFAOYSA-N 279.271 0.497 0 40 CCAB Cc1nc(CCNC(=O)[C@@H]2CCC(=O)NC2)cs1 48112723 VEOUFLLOELVQKD-SECBINFHSA-N 267.354 0.636 0 40 CCAB COCCN(CC(N)=O)S(=O)(=O)c1ccc(C)cc1 58265832 HKLRFTGAMIUFJI-UHFFFAOYSA-N 286.353 0.117 0 40 CCAB O[C@@H](CNc1ccc2nncn2n1)COc1ccccc1 44978709 DOJJHYCENDWXTO-NSHDSACASA-N 285.307 0.976 0 40 CCAB COc1ncccc1C(=O)N1CCCN(C(C)=O)CC1 44907731 CMUNIFJTWBHRMR-UHFFFAOYSA-N 277.324 0.785 0 40 CCAB CCONC(=O)c1cc(S(N)(=O)=O)ccc1Cl 12776050 SKARPGJWCMSJCL-UHFFFAOYSA-N 278.717 0.669 0 40 CCAB C[C@@H](Cn1cncn1)NCc1ccnc(N(C)C)n1 95462206 KDIYHZWVEZQNDJ-JTQLQIEISA-N 261.333 0.312 0 40 CCAB COC(=O)CSc1nnc(Cn2ccc(C)n2)n1C 2552456 SCLBGNHVKAWUDF-UHFFFAOYSA-N 281.341 0.633 0 40 CCAB CCOc1ncccc1C(=O)N1CCC(C(N)=O)CC1 12824802 OKGFKWNSXZTAKV-UHFFFAOYSA-N 277.324 0.818 0 40 CCAB C[C@@H](OC(=O)c1ccccc1NCCO)C(N)=O 5278676 VFNDLZXJRFHHNJ-MRVPVSSYSA-N 252.270 0.121 0 40 CCAB CCOC(=O)[C@H](C(C)=O)[C@@H]1C[C@H](C)NC(=S)N1 4477956 SVHRODNXJMOHJT-CNUIFLNQSA-N 258.343 0.380 0 40 CCAB CCCCn1nnnc1CN[C@H](C)Cn1cccn1 65593997 MBPYHPVWDQJSLK-LLVKDONJSA-N 263.349 0.848 0 40 CCAB C[C@@H]1CCC[C@@H](NC(=O)Cn2[nH]c(=O)ccc2=O)[C@@H]1C 65547288 PQWPDQWFFSWUMH-GMTAPVOTSA-N 279.340 0.478 0 40 CCAB CC(C)NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1 7581067 BDGXAJWFOFAMCA-UHFFFAOYSA-N 294.307 0.232 0 40 CCAB CC(=O)Nc1ccc(/C=C2\NC(=S)NC2=O)cc1 16740020 KQWCACRAESFLQU-POHAHGRESA-N 261.306 0.990 0 40 CCAB O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ncccc1O 82262427 ZMJLEGGLLCMIHN-QMMMGPOBSA-N 270.310 0.551 0 40 CCAB COCC[C@@H](NC(=O)[C@H]1COc2ccccc21)C(=O)O 70391155 ZXJAZWVHGIQRIG-WDEREUQCSA-N 279.292 0.769 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@H]1CCOc2ccccc21 88374488 FPIWMBRSJCGPGQ-NWDGAFQWSA-N 291.303 0.865 0 40 CCAB COc1ccc(NC(=O)c2cc(C)n[nH]2)cc1-n1cnnn1 75146396 PMGSYUGAJZUOGQ-UHFFFAOYSA-N 299.294 0.955 0 40 CCAB CC(C)NS(=O)(=O)c1ccc(CCC(N)=O)cc1 409198387 FJUCSHGPQGXULL-UHFFFAOYSA-N 270.354 0.791 0 40 CCAB CCCSc1nc2ncc(C(=O)O)c(N)n2n1 72415094 ZTCPEZBVBQQQBS-UHFFFAOYSA-N 253.287 0.907 0 40 CCAB Cc1nnc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)s1 43407198 MIMQSNGLRSPKPK-SSDOTTSWSA-N 290.370 0.403 0 40 CCAB CCN1CCN(Cc2ccnc(N3CCOCC3)n2)CC1 72397375 TTXWILKGCNTVCI-UHFFFAOYSA-N 291.399 0.451 0 40 CCAB O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1cnccn1 225801680 ZLBRVIYRQWQDEP-UHFFFAOYSA-N 298.262 0.145 0 40 CCAB CC(C)OC(=O)[C@@H]1CC(c2cnc(N)nc2)=NO1 226079410 BXSAEJOJUIAINS-VIFPVBQESA-N 250.258 0.503 0 40 CCAB O=C(N[C@@H]1CCc2n[nH]c(=O)cc2C1)c1cc(C2CC2)n[nH]1 225785957 OSZKNUYPXJIRDX-SNVBAGLBSA-N 299.334 0.658 0 40 CCAB COCCNC(=O)c1ccc(N2CCOCC2)c(N)c1 225439147 KCUMBJLXDJAKDP-UHFFFAOYSA-N 279.340 0.482 0 40 CCAB Cc1noc(C)c1Cn1ccnc1S(C)(=O)=O 96447816 VRKUUGIFJXVAFZ-UHFFFAOYSA-N 255.299 0.940 0 40 CCAB O=C(c1ccno1)N1CCn2cc(Cn3cccn3)nc2C1 96197340 QTBKOQUUUKIMCU-UHFFFAOYSA-N 298.306 0.772 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1Cc1ncoc1C(C)C 92801360 PSQHWOPPVPHSBI-ONGXEEELSA-N 268.313 0.906 0 40 CCAB CCOC[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O 242722821 XWFDPLGRPJXWEH-XQQFMLRXSA-N 269.366 0.931 0 40 CCAB COCCO[C@@H]1CCCN(CCN2CCOC[C@H]2C)C1 249505044 HPJKTXSHQPUDEL-HUUCEWRRSA-N 286.416 0.835 0 40 CCAB Nc1cccc([C@H]2CN(C(=O)C3(N)CCCC3)CCO2)n1 257253604 JZOUDNSXDMXNKL-GFCCVEGCSA-N 290.367 0.835 0 40 CCAB c1cnc(Nc2cncc([C@H]3CNCCO3)n2)nc1 257218875 DERIOGHDMVZBIG-SNVBAGLBSA-N 258.285 0.671 0 40 CCAB O=C(c1ccncn1)N1CCOC[C@@H]1CCc1cnccn1 257224014 DZXNPBQNBMXYMB-ZDUSSCGKSA-N 299.334 0.740 0 40 CCAB COc1ccc([C@H]2CNCCN2CC(=O)N(C)C)cc1 257303036 SFNDJVRJMRNLOU-CQSZACIVSA-N 277.368 0.730 0 40 CCAB O=S(=O)(NCC[C@@H](O)c1ccc2c(c1)OCO2)C1CC1 85560988 JIFUWHKHZVLJNI-LLVKDONJSA-N 299.348 0.921 0 40 CCAB COC(=O)c1cn(C)nc1COC[C@@H]1CCCO1 575441341 DDYFHZRWDCVNAL-VIFPVBQESA-N 254.286 0.902 0 40 CCAB Cc1ccc(C(=O)N2Cc3ncn(C)c3C[C@@H]2CO)nc1 585094765 LRGHMUHZCIPKQV-LLVKDONJSA-N 286.335 0.683 0 40 CCAB NS(=O)(=O)C[C@@H]1CCCN(c2cccc(F)n2)C1 98016032 MZNFNECBRAJENQ-SECBINFHSA-N 273.333 0.726 0 40 CCAB CNC(=O)[C@@H](C)CN(C)[C@@H](C)C(=O)NCC(F)(F)F 95430735 BBEAQNFQBMDESV-YUMQZZPRSA-N 283.294 0.367 0 40 CCAB COc1ccc(C)cc1S(=O)(=O)NCCCO 19780810 WVMNBMISIQJDHX-UHFFFAOYSA-N 259.327 0.664 0 40 CCAB Cn1ccnc1S(=O)(=O)C1CCN(C(=O)C2CC2)CC1 225676070 MKUHYEKGCFWTBV-UHFFFAOYSA-N 297.380 0.595 0 40 CCAB CCCN1C(=S)S[C@H]2CS(=O)(=O)C[C@H]21 5430830 FGCRZISUIGLHFA-RQJHMYQMSA-N 251.398 0.896 0 40 CCAB COC(=O)[C@@H]1C[C@@H]2C[C@@H](C[C@@H](C(=O)OC)C2=O)C1=O 12656243 NVJWINZXUQDIDN-RBXMUDONSA-N 268.265 0.133 0 40 CCAB CN(C)c1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1 21143687 DFJWLRSNDZDRRH-UHFFFAOYSA-N 290.323 0.625 0 40 CCAB Cc1nsc(N2CCN(S(=O)(=O)C(C)C)CC2)n1 2086910655 KNCMENCUMIAQDV-UHFFFAOYSA-N 290.414 0.707 0 40 CCAB CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1[C@H]2COC[C@H]21 1565546837 ASWSQBRQHDJDQL-VLLVSFFDSA-N 264.325 0.101 0 40 CCAB O=C(C1CC(O)C1)N1CC[C@@H]2OCCN(CC3CC3)[C@H]2C1 1565544640 PEPJGAKFLKMKTI-WUCCLRPBSA-N 294.395 0.469 0 40 CCAB CCOC(=O)CSc1ncnc2c1nnn2C 13532007 FBHLKPSEKCPQPR-UHFFFAOYSA-N 253.287 0.414 0 40 CCAB CCNC(=O)c1ncn2c1CC[C@H](C(=O)NCC1CC1)C2 2055713871 UBZQPFNVXYJHHP-NSHDSACASA-N 290.367 0.721 0 40 CCAB Cc1oncc1C(=O)N1CC(N2C(=O)CSC2=O)C1 206955367 LGJZCIVIUNPDBE-UHFFFAOYSA-N 281.293 0.503 0 40 CCAB Cc1nccn1CCNC(=O)C(=O)NC1CCCCC1 38717169 FRGXUDSIFYOVPB-UHFFFAOYSA-N 278.356 0.757 0 40 CCAB Cc1ncsc1C(=O)N1CC(Cn2ccnn2)C1 585386000 NYQVDRKREQQCEW-UHFFFAOYSA-N 263.326 0.815 0 40 CCAB O=C1[C@@H](CN2CCOCC2)CCC[C@@H]1CN1CCOCC1 31842040 NKTBQZYCBJWBDL-HUUCEWRRSA-N 296.411 0.636 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](CN)C2)cc1 50246814 UAQSIIBZSRHUKD-JTQLQIEISA-N 297.380 0.016 0 40 CCAB O=C(NCCn1cnc2ccccc2c1=O)c1cnccn1 20723461 UOPNHVZMOIXYAS-UHFFFAOYSA-N 295.302 0.617 0 40 CCAB CCOC(=O)C1(C(=O)OCc2cnn(C)c2)CC1 92566575 USRLLVSIDIQELT-UHFFFAOYSA-N 252.270 0.807 0 40 CCAB CC(C)n1cc(S(=O)(=O)N[C@H]2CN(C)C[C@H]2C)cn1 76058230 IPWWKZCXGDIFQK-PWSUYJOCSA-N 286.401 0.692 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)c1cc(C2CC2)on1 78535126 AMNPDYQKUYCUEM-JTQLQIEISA-N 263.297 0.903 0 40 CCAB CCn1nnc(NC(=O)c2c(OC)cccc2OC)n1 558342 COZBOJCTHHKAAZ-UHFFFAOYSA-N 277.284 0.963 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1cccnc1 3880465 JERWRHFLMJMVBC-RHYQMDGZSA-N 274.276 0.352 0 40 CCAB in-vitro Cc1ccc(Cl)cc1-n1ccn(CC(N)=O)c(=O)c1=O 4570007 RERQNHCKSUWYLN-UHFFFAOYSA-N 293.710 0.446 0 40 CCAB COC(=O)OC[C@H]1O[C@@H](OC(=O)OC)[C@H]2OC(=O)O[C@@H]21 4913599 QFQUWWYVQFCMNQ-JWXFUTCRSA-N 292.196 0.181 0 40 CCAB CCCCN(C)CC(=O)NN1C(=O)N[C@](C)(CC)C1=O 23696902 COUNEPLOSLEWHQ-CYBMUJFWSA-N 284.360 0.470 0 40 CCAB COC(=O)[C@@H](C)OC(=O)[C@@H]1COc2ccccc2O1 57987553 GOPQHYBPVBOOJB-KCJUWKMLSA-N 266.249 0.931 0 40 CCAB COc1ccc(CNCCNCCO)cc1OC 22074982 KJIWYLRYHYIJDM-UHFFFAOYSA-N 254.330 0.375 0 40 CCAB CCc1noc(CN2CCC[C@H]2C(=O)N(C)C)n1 58596973 DCDFUVCYBAQSEG-VIFPVBQESA-N 252.318 0.685 0 40 CCAB CNC(=O)CN(C)C(=O)COCc1cccc(OC)c1 36396284 CRZISNMAYUCRSA-UHFFFAOYSA-N 280.324 0.416 0 40 CCAB CCN1CCN(CC(=O)Nc2cc(C)nn2C)CC1 29596913 BBYFMEFPINYXHE-UHFFFAOYSA-N 265.361 0.305 0 40 CCAB O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCO2 11890986 NESSSNKWISPBGY-VIFPVBQESA-N 299.304 0.653 0 40 CCAB Cn1nnnc1SCC(=O)NC(=O)NC1CCCCC1 3517449 FRGUILLITNTKOE-UHFFFAOYSA-N 298.372 0.461 0 40 CCAB C[C@H](OC(=O)c1ccccc1NCCO)C(=O)NC1CC1 5278761 BZVKSPJSWVNPBW-JTQLQIEISA-N 292.335 0.915 0 40 CCAB CC1(C)C(C(=O)N[C@@H]2CCC(=O)NC2=O)C1(C)C 91492619 IGWGDRCADXTFBX-SSDOTTSWSA-N 252.314 0.590 0 40 CCAB COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1C 82087250 UERJCEOAQRCCGN-UHFFFAOYSA-N 299.348 0.803 0 40 CCAB Cn1nnc(SC/C=C/CSc2nnn(C)n2)n1 17117987 BWIHHVMUXDNOPW-ONEGZZNKSA-N 284.374 0.174 0 40 CCAB Cc1cnn(C[C@H](C)NCCN2C(=O)NC(C)(C)C2=O)c1 69778966 IVWGKDWVSVAVKS-NSHDSACASA-N 293.371 0.500 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@@H](c2cccc(F)c2)N1 8755377 UXAJKGPCLFXIMU-GFCCVEGCSA-N 291.282 0.268 0 40 CCAB CCOCCCNC(=O)C(=O)NCc1cccs1 38490199 GEXRWHIZJAFQBW-UHFFFAOYSA-N 270.354 0.907 0 40 CCAB C[C@H](N)C(=O)N1CCC[C@@H]1CNC(=O)OC(C)(C)C 79409451 GHBGBXLKTXKEGT-VHSXEESVSA-N 271.361 0.849 0 40 CCAB COC[C@@H](C)NC(=S)Nc1cc(OC)ncn1 225183543 MRPVCZPSVUAPFM-SSDOTTSWSA-N 256.331 0.807 0 40 CCAB Cn1nc(C(=O)NCCn2ccnc2C2CC2)ccc1=O 225565591 ULDCCGWUONCAIN-UHFFFAOYSA-N 287.323 0.284 0 40 CCAB COCC(=O)N1C[C@@H]2C[C@H](Cc3nnc(C)o3)O[C@@H]2C1 96220209 SRHASKDNCMKTGT-HBNTYKKESA-N 281.312 0.183 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)c1cnns1)C2 97199252 CLSLZHOAYXNZHD-MRVPVSSYSA-N 263.326 0.788 0 40 CCAB O=C(Cc1ccc2c(c1)OCC2)N[C@H]1CCS(=O)(=O)C1 95472735 HOKQHXACELTPIH-LBPRGKRZSA-N 295.360 0.467 0 40 CCAB CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2C1CCC1 96041579 REGWBAVOGDILNC-GZBFAFLISA-N 282.384 0.876 0 40 CCAB CO[C@H]1COC2(CCN(S(=O)(=O)C3CC3)CC2)C1 96093166 GSXHOKPEMBBLPS-SNVBAGLBSA-N 275.370 0.749 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H](n2cc(CN)nn2)C1 95096496 IHNVTCNEHCWXIB-SNVBAGLBSA-N 267.333 0.919 0 40 CCAB CCO[C@H]1CO[C@@]2(CCN(C(=O)CN(C)C)C2)C1 96107694 XTQWBCCKGOHMFJ-YPMHNXCESA-N 256.346 0.345 0 40 CCAB O=C(NC[C@@H]1CCC[C@]2(CCNC2)O1)c1ccnnc1 96208073 FFZZJHWETYKWOE-GXTWGEPZSA-N 276.340 0.508 0 40 CCAB CC(=O)NC(=O)[C@@]1(CCCc2ccncn2)CCN1 257199590 AAASAMLRNJHXCS-CYBMUJFWSA-N 262.313 0.194 0 40 CCAB Cc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NCC(C)C)n1 604382681 YZOKAJXMNVWNHH-KLHDSHLOSA-N 293.411 0.931 0 40 CCAB biogenic,in-vitro CCCS(=O)(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257234517 GTWNUGOZMBZNAI-QWRGUYRKSA-N 263.359 0.342 0 40 CCAB CC(=O)N1CCCN(c2cnc([C@@H]3CCCN3)cn2)CC1 257338626 YYGCCACDSMDHMZ-ZDUSSCGKSA-N 289.383 0.960 0 40 CCAB Cc1cc(O)nc([C@@H]2CN(c3ncccn3)CCO2)n1 257238734 HMHKLCRAYSAWQM-JTQLQIEISA-N 273.296 0.859 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccnn2C)[C@H]1O 257233984 GROSSGXWDIHBRI-RAIGVLPGSA-N 281.356 0.811 0 40 CCAB COc1cccc(N/C=c2\sc3ncnn3c2=O)c1 256055562 LISLLYORULMALP-POHAHGRESA-N 274.305 0.729 0 40 CCAB O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1 90613172 XGPBVJBGCHCJFD-LBPRGKRZSA-N 289.291 0.853 0 40 CCAB CC(C)C(=O)N1Cc2ccnn2[C@H](CN(C)C)C1 585095155 GKVJPKSNDZEZNG-GFCCVEGCSA-N 250.346 0.984 0 40 CCAB COCCN(C(=O)[C@@H]1CCOC1)c1nnc(C)s1 72373454 OLAYSMHKFTVPNT-SECBINFHSA-N 271.342 0.862 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC[C@@H](C)C1 44893442 AYVZGDIGMMIETC-SECBINFHSA-N 279.340 0.563 0 40 CCAB COC(=O)[C@@H](O)C1CCN(CCc2ccncc2)CC1 95432422 KTYHQCXTLWHYGB-AWEZNQCLSA-N 278.352 0.870 0 40 CCAB CCn1c(C)cc(C(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)c1C 89300309 HJAXSRNLFLNZSP-AAEUAGOBSA-N 293.367 0.888 0 40 CCAB COc1cccc(CN2CC3(CC(=O)N(C)O3)C2)n1 1549160670 APDLIBCHGAXQBV-UHFFFAOYSA-N 263.297 0.438 0 40 CCAB C[C@@H]1CCc2n[nH]c(C(=O)NCCN3CCCC3=O)c2C1 12146896 XQAOJURQENDLQN-SNVBAGLBSA-N 290.367 0.887 0 40 CCAB O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)N1CCCC1 13116793 OTJYYVVGHBKIHI-UHFFFAOYSA-N 279.325 0.361 0 40 CCAB COc1cc(/C=C(/C#N)C(=O)NC(N)=O)ccc1O 8112330 YKQQUNCBEYTNOH-YWEYNIOJSA-N 261.237 0.503 0 40 CCAB CS(=O)(=O)Cc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1 5622297 PNVDAPDGKCEDFI-LLVKDONJSA-N 298.316 0.704 0 40 CCAB COc1ccc(C(=O)N2CCNC(=O)[C@H]2C)cc1OC 12443650 SVICLSSMPNAGKH-SECBINFHSA-N 278.308 0.664 0 40 CCAB C[C@@H](CCS(C)(=O)=O)Nc1ccnc(N(C)C)n1 675551367 VGDSRSLXQPNHIZ-VIFPVBQESA-N 272.374 0.778 0 40 CCAB CNC(=O)C[C@H]1C[C@H]2CN(C(=O)c3ccc(C)o3)C[C@H]2O1 2055715688 CLKJNTCDXJGKKI-DMDPSCGWSA-N 292.335 0.954 0 40 CCAB CCOCC(=O)N1CCN(c2ccnc(OC)c2)C(=O)C1 1775973035 DPLHNHCQKHCFDI-UHFFFAOYSA-N 293.323 0.302 0 40 CCAB C[C@@H](C(=O)Nc1nc[nH]n1)n1nc2c(cc1=O)CCC2 575618362 AVWDFUOHVIGXKI-ZETCQYMHSA-N 274.284 0.050 0 40 CCAB CC(C)(C)OC(=O)N1CC(N2C(=O)CNC2=O)C1 495637899 FREGOLQEQBBJGH-UHFFFAOYSA-N 255.274 0.158 0 40 CCAB CCn1c(N)c(C(=O)CN2CCCCCC2)c(=O)[nH]c1=O 40463434 FPLULCNZGYPTKH-UHFFFAOYSA-N 294.355 0.197 0 40 CCAB Cc1occc1C(=O)NC[C@@H]1CCS(=O)(=O)C1 40497142 YPUSJWAHOMASBQ-VIFPVBQESA-N 257.311 0.753 0 40 CCAB Cn1cc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)n1 2799063 JYRSUIAMWLBSIO-UHFFFAOYSA-N 288.263 0.500 0 40 CCAB COC(=O)C[C@@H]1CSCCN1C(=O)[C@@H]1CCCO1 78869185 KYAIUZADRKZWDX-ZJUUUORDSA-N 273.354 0.673 0 40 CCAB O=C(NCc1ccncc1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 4004064 NJOCHFDYBDTNNY-KXNHARMFSA-N 274.276 0.352 0 40 CCAB in-vitro CC(=O)NCC(=O)N1CCC2(CC1)C[C@H](N(C)C)CCO2 108526776 DOPSLDHKYSDZBG-CYBMUJFWSA-N 297.399 0.224 0 40 CCAB Cc1cc(CN2CCN(Cc3nc(C)no3)CC2)on1 42541660 QADJJQWYHFGGFA-UHFFFAOYSA-N 277.328 0.992 0 40 CCAB CCONC(=O)C[C@](O)(c1nccn1C)C(F)(F)F 42761425 GBPMBRCKVAIVKT-VIFPVBQESA-N 281.234 0.628 0 40 CCAB CN(Cc1cccs1)C(=O)C[C@H]1NC(=O)NC1=O 42814142 JDPSUASWVWZMTM-MRVPVSSYSA-N 267.310 0.305 0 40 CCAB C[C@@H](O)CNC(=O)NCc1ccc(S(C)(=O)=O)cc1 47675110 KIBCRHKITKIHEK-SECBINFHSA-N 286.353 0.270 0 40 CCAB Cc1cnn(C[C@@H]2CN([C@@H]3C[C@@H](C)OC3=O)CCO2)c1 106665793 KOZYGQUQQISDKH-FRRDWIJNSA-N 279.340 0.596 0 40 CCAB C[C@H](O)CN1CCN(Cc2noc(C3CC3)n2)C[C@@H]1C 106868165 MWVMUCNTFUOCKS-QWRGUYRKSA-N 280.372 0.834 0 40 CCAB Cc1[nH]ncc1S(=O)(=O)N(C)Cc1ccncc1 37731145 TYFBZCLNWOPKNF-UHFFFAOYSA-N 266.326 0.934 0 40 CCAB CC1(C)[C@@H]2CC[C@]1(C(=O)N1CCNCC1)[C@@H](O)C2 108625007 UHJMLYDSMGHPOM-UHIISALHSA-N 252.358 0.605 0 40 CCAB CNC(=O)NC(=S)NC(=O)c1ccc(C)cc1 2143809 PUGVXCRHGFKHFM-UHFFFAOYSA-N 251.311 0.939 0 40 CCAB COc1ccccc1[C@H](C)N(C)C(=O)Cn1cnnn1 44909446 DKIZAWFICXFFSQ-JTQLQIEISA-N 275.312 0.901 0 40 CCAB COCCOc1ncccc1CNC(=O)N1CCOCC1 44970332 PTMZOVUBIPQYMD-UHFFFAOYSA-N 295.339 0.649 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3c(C)noc3C)C[C@H]1O2 107262980 DLPBLVPHKIQZFF-DMDPSCGWSA-N 279.340 0.627 0 40 CCAB NNc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1 3394124 QPQPURHJRQZXSF-UHFFFAOYSA-N 298.324 0.134 0 40 CCAB c1ccc(Cn2cncn2)c(CNC2=NCCN2)c1 58355061 ITAUDRGYDXLJBO-UHFFFAOYSA-N 256.313 0.375 0 40 CCAB C[C@@H]1CN(CCC(=O)Nc2sccc2C(N)=O)CCO1 28894089 SGGYHCNPRAAMPY-SECBINFHSA-N 297.380 0.896 0 40 CCAB O=C(CN1CCCCCC1=O)NCCCn1cccn1 45904914 JNYSIVCFMDLYRY-UHFFFAOYSA-N 278.356 0.792 0 40 CCAB CS(=O)(=O)NCCNC(=O)Cc1ccccc1Cl 29678291 ACGYHUDDARRLML-UHFFFAOYSA-N 290.772 0.548 0 40 CCAB CN(C)CCSc1nnnn1Cc1ccco1 48343689 NFAPLVOKIGMHOS-UHFFFAOYSA-N 253.331 0.968 0 40 CCAB O=C(Nc1cnc(-c2ccccc2)nc1)[C@H]1C[C@@H](O)CN1 37031492 NLNMDTBDAYBAPS-CHWSQXEVSA-N 284.319 0.805 0 40 CCAB O=C(CCn1cc(Br)cn1)N1CCOCC1 27938840 KAVHSKSQANRMGT-UHFFFAOYSA-N 288.145 0.895 0 40 CCAB CC(C)C(=O)NCCNc1ccc(-n2cccn2)nn1 19924350 FOBJGJXLAACXMW-UHFFFAOYSA-N 274.328 0.846 0 40 CCAB CN(CCS(C)(=O)=O)Cc1nnc2ccccn12 83861045 ZTCJRCKLHBPZEQ-UHFFFAOYSA-N 268.342 0.206 0 40 CCAB Cc1nc(CN(C)CCNS(C)(=O)=O)oc1C 71904675 SZXXRZPAKHKXAG-UHFFFAOYSA-N 261.347 0.272 0 40 CCAB C[C@H](NC(=O)NCCCN1CCCC1=O)c1nncn1C 65590863 KETSNUGUTVSJFH-JTQLQIEISA-N 294.359 0.188 0 40 CCAB CCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C 4504446 MUGPVBMSLUTPQJ-UHFFFAOYSA-N 270.310 0.820 0 40 CCAB O=C(O)C[S@](=O)CC(=O)NCc1ccccc1Cl 5514914 OGFNCKVXNSLXFP-SFHVURJKSA-N 289.740 0.790 0 40 CCAB CCn1cc([C@H]2C(C(N)=O)=C(C)Nc3ncnn32)cn1 6637178 BHNQXEZSSDHPLM-JTQLQIEISA-N 273.300 0.269 0 40 CCAB Cn1nnnc1SCN1C(=O)c2ccccc2C1=O 5748920 ZWCADIOZXIIWNV-UHFFFAOYSA-N 275.293 0.556 0 40 CCAB O=C(C[C@H](C(=O)O)N1CCNCC1)c1ccccc1 68605297 ZQSBQYNQUYRRAK-GFCCVEGCSA-N 262.309 0.618 0 40 CCAB Cn1nnnc1SCCNCc1ccccn1 4998040 XUARZXFHJHNDMP-UHFFFAOYSA-N 250.331 0.487 0 40 CCAB Cc1noc([C@H](C)Sc2nnnn2CCN(C)C)n1 71796291 ZUOZJXZURGGGEP-ZETCQYMHSA-N 283.361 0.779 0 40 CCAB C[C@@H]1CCCN(C(=O)CN[C@@H]2CCc3ncnn3C2)C1 69739222 AVTRSNYOZRLPHR-VXGBXAGGSA-N 277.372 0.441 0 40 CCAB O=C(NC1CC1)C(=O)N[C@@H]1CCC[C@@H]1n1ccnc1 72290255 VENJFMVVRIDNDT-MNOVXSKESA-N 262.313 0.372 0 40 CCAB O=C(CCC(=O)N1C[C@H](O)C[C@H]1CO)c1ccc(F)cc1 95451189 HQNRDIYBMWINNE-QWHCGFSZSA-N 295.310 0.743 0 40 CCAB COc1ccc(OC)c([C@H]2CC(=O)N=C3N=CNN32)c1 409376266 WNUMQPUMRHZAQQ-SNVBAGLBSA-N 274.280 0.880 0 40 CCAB Cc1nc(C(N)=O)n(CC(=O)Nc2ccc(Cl)cc2)n1 89718003 GZEYQQLZSPXBLG-UHFFFAOYSA-N 293.714 0.978 0 40 CCAB CCOC(=O)Cn1nc(C)c([C@H]2COCCN2)c1C 217457450 MDWKYEYFQUAHCU-LLVKDONJSA-N 267.329 0.724 0 40 CCAB C[C@H]1CCCCN1C(=O)NCCNC(=O)c1ccn[nH]1 181689564 RQJNWWVIEYABSJ-JTQLQIEISA-N 279.344 0.724 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(CN)C(=O)O 218506966 WJUWMOHRWGGGEJ-YRGRVCCFSA-N 297.376 0.925 0 40 CCAB Cc1cnc(N2CCO[C@H](CN)C2)nc1N(C)C 32529690 LXRJEMXJMUJLLL-SNVBAGLBSA-N 251.334 0.015 0 40 CCAB CC(=O)N(C(C)C)[C@H]1CCCC[C@H]1NC(=O)CN 79417406 NFKDNZZYSMNJQR-NEPJUHHUSA-N 255.362 0.629 0 40 CCAB C[C@H]1c2cccn2CCN1C(=O)c1ccc(=O)n(C)n1 45070354 ZLWUWQJSDWFZNF-JTQLQIEISA-N 272.308 0.799 0 40 CCAB C[C@@H]1OCC[C@@H]1C(=O)N(C)C[C@@H](O)C(F)(F)F 195562498 TVBXKTLZYZCBKA-BIIVOSGPSA-N 255.236 0.793 0 40 CCAB CCc1noc(CC)c1CC(=O)N1CCCS1(=O)=O 96478725 NMZNBCWCZDAONJ-UHFFFAOYSA-N 286.353 0.904 0 40 CCAB Cc1nnn2c1CO[C@@H](CNCc1nccs1)C2 96199145 PFKAKLILTOIEJG-VIFPVBQESA-N 265.342 0.732 0 40 CCAB OCCN1CC[C@H]2OCCN(Cc3cccnc3)[C@@H]2CC1 96249520 YWUUEEZVKKYYHE-HZPDHXFCSA-N 291.395 0.739 0 40 CCAB CCOc1cc(COC[C@H](O)CN)ccc1OC 95096227 MVAOACNVKUKIJD-LLVKDONJSA-N 255.314 0.930 0 40 CCAB O=C(N[C@@H]1CCCNC1=O)c1cncc(-c2cncnc2)c1 257268136 MKJXNOLTPFSJGM-CYBMUJFWSA-N 297.318 0.547 0 40 CCAB O=C(CC1CC1)NC[C@@]1(O)CCN(c2ncccn2)C1 257330715 XPPPNQJOCDNZAG-AWEZNQCLSA-N 276.340 0.334 0 40 CCAB O=C1COCCN1CC(=O)N(Cc1ccncc1)C1CC1 280098958 JSDLSEAGMJVWGE-UHFFFAOYSA-N 289.335 0.431 0 40 CCAB Cn1ccnc(N2CCC(NC(=O)C(C)(C)C)CC2)c1=O 681918234 CSQWTWOADGTRBG-UHFFFAOYSA-N 292.383 0.911 0 40 CCAB O=C(O)CSc1ncnc2c1NC(=O)CS2 82315223 NMXSDFYORFMLHT-UHFFFAOYSA-N 257.296 0.698 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC(Cn2cncn2)C1 888106887 BPDIUDRZIGITMO-UHFFFAOYSA-N 274.328 0.401 0 40 CCAB O=C(O)c1ccc(S(=O)(=O)NCCCO)cc1 11691585 GIKLACISHWHKAT-UHFFFAOYSA-N 259.283 0.046 0 40 CCAB O=C(NCCO)c1nc(-c2c[nH]c3ccccc23)no1 12409753 RGERXLNJUPBVHO-UHFFFAOYSA-N 272.264 0.940 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCCNC2=O)s1 19561994 DDDOIZONOXVQKF-SSDOTTSWSA-N 254.311 0.765 0 40 CCAB CC(=O)c1c(C)nn(CC(=O)N[C@@H]2CCCN(C)C2)c1C 19578022 DUSPWFZBHOXNKS-CYBMUJFWSA-N 292.383 0.913 0 40 CCAB O=C1CCC[C@@H]2[C@@H](CCN2CC(=O)N2CCCCC2)N1 19713223 GJTGTNYZVWXMQD-CHWSQXEVSA-N 279.384 0.742 0 40 CCAB Nc1nnc(SCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)[nH]1 6598689 GDOCOZAPZYSGSC-UHFFFAOYSA-N 290.308 0.532 0 40 CCAB C[C@H]1C[C@@H]1C(=O)NN1C(=O)NC2(CCCCC2)C1=O 14166734 GSYGXBQWKLXLFP-IUCAKERBSA-N 265.313 0.928 0 40 CCAB COc1ccc(CCNC(=O)[C@@H]2C[C@H](O)CN2)cc1 20434046 FZXKMPZWKPOHBQ-AAEUAGOBSA-N 264.325 0.077 0 40 CCAB CCOc1ccccc1CN(C)C(=O)[C@@H]1C[C@H](O)CN1 37822266 DWENEZBGAMKSFO-STQMWFEESA-N 278.352 0.767 0 40 CCAB O=C1Nc2ncccc2O[C@H]1CCN1CCOCC1 20218649 HRQDSBSIUTULMU-NSHDSACASA-N 263.297 0.503 0 40 CCAB COCCN1CCO[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]21 1565551206 NMMWTOYCNNGFNL-NEPJUHHUSA-N 286.347 0.437 0 40 CCAB COc1ccc(CNC(=O)Cn2nc(C)ccc2=O)cc1 44394350 OJFMHERQBOQVOU-UHFFFAOYSA-N 287.319 0.877 0 40 CCAB O=c1cc(CN2CCC[C@H]2CO)nc2ccccn12 50115100 KOUCZDAKDZTGFM-LBPRGKRZSA-N 259.309 0.651 0 40 CCAB CC(C)N(CCCNC(=O)c1cccnc1)S(C)(=O)=O 40535335 LMEWRTMJLVNHEX-UHFFFAOYSA-N 299.396 0.872 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cc1 412916 GAGYZNBUGHVVSV-VIFPVBQESA-N 284.337 0.754 0 40 CCAB CCn1cc(NC(=O)c2ccnn2CC)c(C(N)=O)n1 2782364 BUQDDGUMVSUHRJ-UHFFFAOYSA-N 276.300 0.471 0 40 CCAB Cc1n[nH]c([C@@H]2CN(CCN3CCCCC3)CCO2)n1 76048438 DTNRRIWHGKZEPP-ZDUSSCGKSA-N 279.388 0.972 0 40 CCAB CCCNC(=O)[C@H](C)Sc1n[nH]c(=O)n1C1CC1 7776235 HHPHGYIFOBBMIQ-ZETCQYMHSA-N 270.358 0.913 0 40 CCAB COC(=O)[C@]1(C(F)(F)F)[C@H]2C=C[C@@H](C2)N1S(C)(=O)=O 100122030 GPOZIVMTTYMMSW-ZKWXMUAHSA-N 299.270 0.680 0 40 CCAB COc1cc(CNC(=O)Cn2ccccc2=O)ccn1 42802136 KPMOPDMKDVFRJH-UHFFFAOYSA-N 273.292 0.568 0 40 CCAB CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)[C@@H]1CCOC1 72300175 PVHXSOOOFVCDAT-JHJVBQTASA-N 288.413 0.664 0 40 CCAB CCN1CCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1 34926319 UGBXREDCGDEDJZ-NXEZZACHSA-N 254.330 0.507 0 40 CCAB CNC(=O)c1ccc(NC(=O)NCCOC)cc1 43673338 HSFVMOAOTHUDJU-UHFFFAOYSA-N 251.286 0.814 0 40 CCAB Cc1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2)cc1F 35412878 SCBXCLDKTOBPCG-JQWIXIFHSA-N 252.289 0.473 0 40 CCAB O=C(O)CCN(C1CC1)S(=O)(=O)c1cncc(F)c1 44260707 RSQJKPVLSXHSMB-UHFFFAOYSA-N 288.300 0.849 0 40 CCAB O=C(NCCCc1n[nH]c(=O)[nH]1)Nc1cccc(F)c1 72306269 ZYPGCKXOZHPTSK-UHFFFAOYSA-N 279.275 0.991 0 40 CCAB Cc1cc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)no1 44889710 IZPKJPHMJWSBDD-SSDOTTSWSA-N 259.287 0.292 0 40 CCAB CCCNC(=O)CNC(=O)CNC(=O)C1CCCCC1 25391558 LHXMYGBPKQBLQV-UHFFFAOYSA-N 283.372 0.325 0 40 CCAB C[C@H](C(=O)NCC(C)(C)N1CCOCC1)n1cncn1 44908802 KSUFKCBZPGMQIA-LLVKDONJSA-N 281.360 0.066 0 40 CCAB CC(C)[C@H](C)NC(=O)C1CCN(CC(N)=O)CC1 58429702 VNTXFEPOTLACBC-JTQLQIEISA-N 255.362 0.344 0 40 CCAB O=S(=O)(NCCOCCO)c1cccc(F)c1 52925337 HKAVBGADOQTUPT-UHFFFAOYSA-N 263.290 0.113 0 40 CCAB O=C(O)[C@@H]1CCN(S(=O)(=O)Cc2ccccc2)C1 62119745 BSVSASRTHWELAA-LLVKDONJSA-N 269.322 0.923 0 40 CCAB NC(=O)[C@@H]1CCCN([C@@H](C(N)=O)c2ccccc2)C1 25316616 OCQMRLPLWZYWFV-VXGBXAGGSA-N 261.325 0.410 0 40 CCAB C[C@H](Nc1ccccc1CO)C(=O)N1CCOCC1 3346116 SUDGROMWMLUBKN-NSHDSACASA-N 264.325 0.838 0 40 CCAB CCCNC(=O)NC(=O)CSc1nnnn1C1CC1 12991564 FEDHBWYHPGBKSS-UHFFFAOYSA-N 284.345 0.336 0 40 CCAB C[C@@H]1C(=O)NCCN1Cc1nnc(C(C)(C)C)o1 65604903 XGNVYBOVWUJOIX-MRVPVSSYSA-N 252.318 0.687 0 40 CCAB CC(C)(C)S(=O)(=O)CCNC(=O)[C@@H]1CCCO1 78679663 MTHVDVMKJQZBLH-VIFPVBQESA-N 263.359 0.495 0 40 CCAB CCOCCN1CCN(CCCN2CCCC2=O)CC1 69698063 YNMVOONIPNGKPW-UHFFFAOYSA-N 283.416 0.653 0 40 CCAB Cn1cc(S(=O)(=O)NC[C@H](O)Cc2ccccc2)cn1 95432977 JTBPFQMUAHVZCD-GFCCVEGCSA-N 295.364 0.302 0 40 CCAB COC(=O)Cc1cc(=O)n(-c2nc(C)cc(C)n2)[nH]1 18222398 BDUWHQGPGMGDQC-UHFFFAOYSA-N 262.269 0.288 0 40 CCAB O=C(NC[C@@H](O)CN1CCCC1=O)NC1CCCCC1 71841851 SFMWSGSAMCYAHV-GFCCVEGCSA-N 283.372 0.602 0 40 CCAB COc1cccc(C[C@@H](C)NC(=O)c2n[nH]c(=O)[nH]2)c1 71903232 NDCLADHOINBUGG-MRVPVSSYSA-N 276.296 0.468 0 40 CCAB COC(=O)[C@@](C)(O)CNC(=O)[C@H](C)Cc1ccccc1 95942119 SWCMITBQWRGUFS-ABAIWWIYSA-N 279.336 0.905 0 40 CCAB CC(C)N(Cc1cccnc1)C(=O)c1cn(CCN)nn1 89699735 OJVGZFHIMUVJDW-UHFFFAOYSA-N 288.355 0.683 0 40 CCAB C[C@H](NC(=O)NCCCn1ccnc1)c1nncn1C 89913971 RYLZNPHTZBQWBZ-JTQLQIEISA-N 277.332 0.462 0 40 CCAB CCOC(=O)[C@H](C)n1nc(-n2cccn2)ccc1=O 70631711 NPXSHDGAYZJAKN-VIFPVBQESA-N 262.269 0.553 0 40 CCAB OCC12C3C4C1C1C2C3C41I 39350480 LQSVUABZBLCLRE-UHFFFAOYSA-N 260.074 0.904 0 40 CCAB CCn1ncc(CN2C[C@H]3C[C@@H](O)CN3C[C@H]2C)c1C 72397685 CKZHHNXJTLCSAB-KCPJHIHWSA-N 278.400 0.851 0 40 CCAB C[C@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 72398495 QLJKAEOXWVZMMB-DCAQKATOSA-N 290.367 0.808 0 40 CCAB CNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(Cl)cc1 72241444 DUXMBGPVESPZQJ-RYUDHWBXSA-N 282.727 0.984 0 40 CCAB CC(C)(C)OC(=O)N[C@H](Cn1ccnc1)C(=O)O 40433950 HQKMWDFFFCQCFA-MRVPVSSYSA-N 255.274 0.861 0 40 CCAB O=C(c1ccccn1)N1CC[C@H](N2C(=O)COC2=O)C1 225698582 ZPGPOVNLQJYRDL-VIFPVBQESA-N 275.264 0.275 0 40 CCAB COCC[C@H](NS(=O)(=O)N(C)C)C(C)(C)C 330032691 QXTGJYQKTCLCSD-VIFPVBQESA-N 252.380 0.834 0 40 CCAB COC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccccc1 98210970 ULYMBHMQFISATQ-SNVBAGLBSA-N 283.305 0.539 0 40 CCAB biogenic CS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(Cl)cc1 96521797 FQVKUWCAWJRTSC-VHSXEESVSA-N 264.730 0.779 0 40 CCAB CC(=O)N1CCC2(C1)CN(C(=O)[C@@H]1CCOC1)C2 96070877 RQXJDOMHCUVTAC-LLVKDONJSA-N 252.314 0.104 0 40 CCAB CCOc1ccc([C@@H](N)c2n[nH]c(N)n2)cc1OC 95534339 CCKMDFWTIWFJLI-SNVBAGLBSA-N 263.301 0.842 0 40 CCAB O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1ccncc1 257318377 VNQJFCSZKIBIOL-IJLUTSLNSA-N 250.298 0.476 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2cc3ccccc3[nH]2)CCO1 257228774 FVDVXXNQNRHQGX-OAHLLOKOSA-N 287.319 0.884 0 40 CCAB CNC(=O)CN1CCC[C@H](c2ccnc(O)n2)C1 257316729 VGSMJBOVJISVBY-VIFPVBQESA-N 250.302 0.108 0 40 CCAB CO[C@H]1CN(C(=O)c2cnc(C)cn2)Cc2ccnn2C1 253601057 IFVJJCGNWNZQOY-LBPRGKRZSA-N 287.323 0.653 0 40 CCAB COCn1nnc2c(cnn2-c2ccccc2)c1=O 95965175 HEVDMILPTMIXSJ-UHFFFAOYSA-N 257.253 0.581 0 40 CCAB Cc1ccc(NC(=O)C(=O)NC[C@]2(O)CCOC2)cc1F 179650476 JMLLHQLJJLZWHX-CQSZACIVSA-N 296.298 0.340 0 40 CCAB C[C@H]1Cc2nc(SCC(N)=O)n(C)c(=O)c2S1 427792 IXXKLXBLNQSSFP-YFKPBYRVSA-N 271.367 0.394 0 40 CCAB Cn1ncnc1CN1CCC[C@@H](NC(=O)C2CC2)C1 1006530460 QUJGKQVMJMPDNM-LLVKDONJSA-N 263.345 0.306 0 40 CCAB NC(=O)[C@@]1(F)CCN(C2=NS(=O)(=O)c3ccccc32)C1 1888842906 CSZREOCEAAWUPC-GFCCVEGCSA-N 297.311 0.035 0 40 CCAB Cc1nsc(N2CCN(c3ccc(O)nn3)CC2)n1 2086923617 CNMLCNOABDYOSY-UHFFFAOYSA-N 278.341 0.669 0 40 CCAB CCn1cnc2c(N3C[C@@H]4CNC[C@H]4C3)ncnc21 624501198 IIXVRLWRJQJJJZ-UWVGGRQHSA-N 258.329 0.502 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(O)cc1)NC(=O)N2 32104543 RAAFBCYNWQFXMS-VIFPVBQESA-N 288.263 0.004 0 40 CCAB Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O 20283605 KSRZOKMBEVEESD-UHFFFAOYSA-N 272.326 0.898 0 40 CCAB O=C1c2ccccc2C(=O)N1NC(=O)C(F)(F)F 257174 FEITYPUTYQMCSO-UHFFFAOYSA-N 258.155 0.876 0 40 CCAB Cc1[nH]ncc1CCCNC(=O)[C@H]1CSCN1 50183079 AYONFXBJMZUMBA-SNVBAGLBSA-N 254.359 0.429 0 40 CCAB CCCn1c(=O)c(C(=O)NCCO)c(O)c2ccccc21 100512458 YPTORDULTKLQDU-UHFFFAOYSA-N 290.319 0.839 0 40 CCAB O=c1cnn2c(=O)/c(=C\c3ccccc3)sc2n1 137720 OZRAZROUYKGAOU-RMKNXTFCSA-N 257.274 0.059 0 40 CCAB O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1 40524239 QQNWKHNKSFKISL-UHFFFAOYSA-N 264.281 0.927 0 40 CCAB Nn1c(Cc2ccccc2)nnc1SCC(=O)O 244790 YQXYEHNOSLJKMM-UHFFFAOYSA-N 264.310 0.759 0 40 CCAB C[C@]1(NC(=O)Cc2cccs2)CCS(=O)(=O)C1 32667817 SZYWTMMLKDOPAW-NSHDSACASA-N 273.379 0.984 0 40 CCAB CNC(=O)c1ccc(CNC(=O)c2nccnc2N)cc1 32796135 BAYZKKDLSSYJFN-UHFFFAOYSA-N 285.307 0.348 0 40 CCAB CCn1nc(C(=O)NC2(C(=O)O)CCCCC2)ccc1=O 69921722 BBFSAUIVDVYILE-UHFFFAOYSA-N 293.323 0.781 0 40 CCAB CNC(=O)CNC(=O)c1ccc(-c2nc(C)n[nH]2)cc1 76092727 ZRXNPXBJOVMHMY-UHFFFAOYSA-N 273.296 0.256 0 40 CCAB CCOC(=O)Nn1c(C)c(C(N)=O)c(C(=O)OC)c1C 1610318 VGPVHMLZDREPNC-UHFFFAOYSA-N 283.284 0.690 0 40 CCAB Cc1cnn(Cc2nc3c4cn[nH]c4ncn3n2)c1 6447354 YEYIWFGLVMQLMA-UHFFFAOYSA-N 254.257 0.554 0 40 CCAB CCNC(=O)CNC(=O)Nc1ccc(OC)nc1 61310994 KZKYRQMVZUUAQS-UHFFFAOYSA-N 252.274 0.348 0 40 CCAB N/C(=C\C(=O)NCc1ccco1)C(=O)NCc1ccco1 101211856 IAQAPFODTMTNBE-GHXNOFRVSA-N 289.291 0.648 0 40 CCAB Cn1cccc1[C@H]1COCCN1C(=O)c1cc[nH]n1 97379533 RSWRIRQEGCNVMP-GFCCVEGCSA-N 260.297 0.962 0 40 CCAB CC(C)CNC(=O)[C@H]1CCCCN1S(C)(=O)=O 43592676 YBOINNGFZHUQFU-SNVBAGLBSA-N 262.375 0.573 0 40 CCAB C[C@H]1CN(C(=O)CN2CCC(c3cc[nH]n3)CC2)CCO1 58265340 LJLRPVTWYSGILW-LBPRGKRZSA-N 292.383 0.836 0 40 CCAB C[C@H](CN)C(=O)N1CCC(CN2CCCC2)CC1 54342195 WSQRUWSOCZIVIK-GFCCVEGCSA-N 253.390 0.916 0 40 CCAB C[C@@H](C(=O)NCc1nccc(N)n1)N1[C@H](C)CC[C@H]1C 95429579 WGDQIFLXZBBUOY-MXWKQRLJSA-N 277.372 0.936 0 40 CCAB O=C(O)C1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1 36644175 RRJCUEASPPHVJV-UDNWOFFPSA-N 261.343 0.407 0 40 CCAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2nccnc2N)CC1 11291393 QCJUVEKKLLREPF-SNVBAGLBSA-N 292.339 0.863 0 40 CCAB CCOC(=O)c1cnn(-c2nc(C)cc(O)n2)c1N 11729664 OGKKJBQATKFUPV-UHFFFAOYSA-N 263.257 0.435 0 40 CCAB CCONC(=O)c1cc(S(N)(=O)=O)ccc1OC 12775407 GCULLDWUHZIIID-UHFFFAOYSA-N 274.298 0.024 0 40 CCAB Nc1cc(Br)ccc1S(N)(=O)=O 37055118 TUHHVUXXOPCMLZ-UHFFFAOYSA-N 251.105 0.679 0 40 CCAB COc1cc2c(=O)n(C)c3nnc(C)n3c2cc1OC 12861889 CXMIXNGSHYTNLU-UHFFFAOYSA-N 274.280 0.907 0 40 CCAB COc1ncccc1C(=O)N[C@H]1CCCCNC1=O 95365029 NRVSGFRBYNIBLY-JTQLQIEISA-N 263.297 0.489 0 40 CCAB Cn1c(N)nnc1SCC(=O)NC1CCCCC1 28047498 WBEHBLQNFVLMSS-UHFFFAOYSA-N 269.374 0.938 0 40 CCAB CN(C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 5054937 QMJWYGUHRWVPBM-UHFFFAOYSA-N 285.369 0.388 0 40 CCAB NC(=O)[C@@H]1C[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(F)cc12 71328915 JACIUIAJEKEHKA-BPYAMOTFSA-N 289.310 0.943 0 40 CCAB CCn1cc(C(=O)OCCNC(=O)c2ccn[nH]2)cn1 96006849 QHLHBMYRDRERQS-UHFFFAOYSA-N 277.284 0.213 0 40 CCAB COC(=O)c1ccccc1OCC(=O)N1CCOCC1 71405333 VQAHEOUYYHPSOR-UHFFFAOYSA-N 279.292 0.711 0 40 CCAB CC(C)(C)n1nnnc1SCC(=O)NC[C@H]1CCCO1 8250365 FAWDQPUMOAQPCV-SECBINFHSA-N 299.400 0.815 0 40 CCAB O=C1N[C@@H](c2c[nH]nc2-c2cccs2)N2CCOC[C@@H]12 93885120 WLBZEZIVVUEKHD-JOYOIKCWSA-N 290.348 0.967 0 40 CCAB Cc1cc2n(n1)C[C@@H](CNC[C@H](O)CN1CCCC1)CN2 69327522 VLOVPPYMCJRVGY-KBPBESRZSA-N 293.415 0.280 0 40 CCAB COC(=O)c1cn(CC(=O)N2[C@@H](C)CCC[C@H]2C)nn1 69587295 HGAVSDXZNPTAEL-AOOOYVTPSA-N 280.328 0.854 0 40 CCAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)O 9428873 OKVFALMJBXGGTD-UHFFFAOYSA-N 262.269 0.462 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCC(CN2CCCC2)CC1 69660472 GRBNOIOIHHTJFJ-NSHDSACASA-N 282.388 0.378 0 40 CCAB C1CC1c1nnc2n1CCN(Cc1nnnn1C1CC1)C2 84136967 XUJQRPZEAGJYOF-UHFFFAOYSA-N 286.343 0.493 0 40 CCAB CCc1ccc(C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)s1 72290643 JBCVIDXEPKHBEW-CYBMUJFWSA-N 293.348 0.735 0 40 CCAB CCc1ccc(OCC(=O)N2CCOC[C@@H]2C(=O)O)cc1 88374720 QXYPSCMOWVOVQP-CYBMUJFWSA-N 293.319 0.940 0 40 CCAB CN(C)c1ncccc1CNC(=O)C1=NNC(=O)CC1 89322861 ICUQMNGIBYVQDJ-UHFFFAOYSA-N 275.312 0.030 0 40 CCAB COCCNC(=O)Cc1nn(C)c(=O)c2ccccc12 9953534 PINXJTLOQSWQQA-UHFFFAOYSA-N 275.308 0.239 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)c1cccc(-n2cnnn2)c1 89938652 QYYSIRLZCDRNRO-LLVKDONJSA-N 286.339 0.438 0 40 CCAB CN(C)c1ccc(C[C@H]2CCCN(S(C)(=O)=O)C2)nn1 72356676 UPLSRABJOGUDNT-LLVKDONJSA-N 298.412 0.757 0 40 CCAB Cc1ccc(S(=O)(=O)N2CN3CCCN(C3)C2)cc1 219781490 YKWBTJGIBIHZIH-UHFFFAOYSA-N 281.381 0.880 0 40 CCAB CS(=O)(=O)NCC[C@@H]1CCCN(c2ncccn2)C1 72368960 HUIBIRJINDLAPQ-NSHDSACASA-N 284.385 0.632 0 40 CCAB O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1O 217415379 NUVUTJQEYSAZIO-IONNQARKSA-N 268.294 0.087 0 40 CCAB COCCCn1ccc(NC(=O)NCCn2ccnc2)n1 77513144 XDJNBKFWYFPAIT-UHFFFAOYSA-N 292.343 0.938 0 40 CCAB CN1N=C(C(=O)N2CCOC(C)(C)C2)CCC1=O 40514218 SWZYJVWDBRMBMD-UHFFFAOYSA-N 253.302 0.232 0 40 CCAB O=C(O)CN(C(=O)c1ncn(-c2ccccc2)n1)C1CC1 190724875 LECROIGGJHHWLG-UHFFFAOYSA-N 286.291 0.957 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(O)cc1 226347078 PLPBLVNPQQLOAN-WYUUTHIRSA-N 275.260 0.985 0 40 CCAB Cn1c(=O)n([C@H]2CCCNC2)c(=O)c2ccccc21 96516033 FLLQVPLJJWNLJJ-JTQLQIEISA-N 259.309 0.625 0 40 CCAB CN(C)CCN1CCc2ncc(CN3CCCC3)n2CC1 96100084 RQHVRXBEMVBXLP-UHFFFAOYSA-N 291.443 0.899 0 40 CCAB Cc1nn(C)c(C)c1C(=O)O[C@@H](C)CN1CCOCC1 97372399 XZOKVZRQVHGBMB-JTQLQIEISA-N 281.356 0.914 0 40 CCAB O=C(NCc1cccnc1)C1=NO[C@@]2(CCCNC2)C1 96225055 UOGCJAMWROPVPN-AWEZNQCLSA-N 274.324 0.596 0 40 CCAB C[C@H]1NCCn2cc(C(=O)NCc3ccccn3)nc21 247970900 SFFGIZJNQOQMOH-SNVBAGLBSA-N 271.324 0.872 0 40 CCAB O=C(c1ccnnc1)N1CCOC[C@@H]1c1ccn[nH]1 257309949 UDAKOCLKKABFRU-LLVKDONJSA-N 259.269 0.413 0 40 CCAB Cc1nccc(C(=O)N2CCO[C@@H](c3cccc(N)n3)C2)n1 257326829 WYTRPDRPYPSAKX-CYBMUJFWSA-N 299.334 0.976 0 40 CCAB CC(C)CS(=O)(=O)C1CN(C(=O)c2ccccn2)C1 96121947 OMFJZBWXDAXTTD-UHFFFAOYSA-N 282.365 0.977 0 40 CCAB O=C(O)[C@H]1CN(C(=O)Cc2cn3c(n2)CCCC3)CCO1 652059966 PBOLCSZWMWBOLO-LLVKDONJSA-N 293.323 0.074 0 40 CCAB CO[C@H]1CCOC2(C1)CN(C(=O)c1cnccn1)C2 575403364 IMUMRQVPJMUURN-JTQLQIEISA-N 263.297 0.497 0 40 CCAB CS(=O)(=O)NC[C@H]1CN(C2CCCC2)Cc2ccnn21 585111783 HCQCLOLFQJDAGT-ZDUSSCGKSA-N 298.412 0.732 0 40 CCAB COc1ccccc1CC(=O)NCCn1cccnc1=O 824815246 IBTOMRMEUZXXOA-UHFFFAOYSA-N 287.319 0.611 0 40 CCAB CCOc1ccccc1C(=O)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468664 BPLBDNPYPXFBPZ-GMXVVIOVSA-N 279.336 0.947 0 40 CCAB C[C@@H](Oc1ccc(/C=C2/NC(=O)NC2=O)cc1)C(=O)O 573781 OWTWMCDGDJMLEM-VSUWBIFXSA-N 276.248 0.719 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 5186884 SZDGAPWYJPRMQH-NJBDSQKTSA-N 263.293 0.796 0 40 CCAB Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nc1nc[nH]n1 11635339 RKICYLQGABOGDG-UHFFFAOYSA-N 294.296 0.084 0 40 CCAB O=C(NC[C@@H]1CCCO1)N1CC(n2nccn2)C1 1888844279 PYHXLTQVRMDJEL-JTQLQIEISA-N 251.290 0.023 0 40 CCAB COCCCNC(=O)[C@H]1COc2ccccc2O1 21896254 LGKQQPCMXJQLPJ-GFCCVEGCSA-N 251.282 0.979 0 40 CCAB Cc1cc(C)n(CCCNc2ccc3nnnn3n2)n1 12897861 VFSYERVQAONDMI-UHFFFAOYSA-N 272.316 0.835 0 40 CCAB COc1ccc(CCN2CCN(CC(=O)O)CC2)cc1 35680661 HEHITZNEEIOUPW-UHFFFAOYSA-N 278.352 0.940 0 40 CCAB CC(C)C(=O)N1CCC2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1019304592 SPGXUNRNDGWLOM-ITGUQSILSA-N 292.379 0.596 0 40 CCAB CCN1C[C@@H]2CN(C(=O)c3csnn3)C[C@@H]2C1=O 1565548460 CLKGHBTVMVDYTL-SFYZADRCSA-N 266.326 0.088 0 40 CCAB CCN1CCC2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1565552701 TTXMADYPMURVGU-GDNZZTSVSA-N 250.342 0.433 0 40 CCAB COC[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2CC(O)C2)O1 1565548383 BMUFOLUZKQHRCZ-RKJHCZSYSA-N 269.341 0.552 0 40 CCAB CCc1c(C)nc(-n2nc(C)cc2C)n(CC(N)=O)c1=O 13959461 BBTPODWNILXBLN-UHFFFAOYSA-N 289.339 0.402 0 40 CCAB Cc1cccc(NC(=O)[C@H]2CCS(=O)(=O)C2)n1 40489042 SHJFYEYXENVBGM-VIFPVBQESA-N 254.311 0.763 0 40 CCAB O=C(CN1CCOCC1)NC[C@@H]1OCCc2ccccc21 20064376 XXHSOBBCNPHKFE-HNNXBMFYSA-N 290.363 0.749 0 40 CCAB CS(=O)(=O)N1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)NC1CCCC1 100770395 UIJOAFFZIWUOKS-ZMLRMANQSA-N 286.397 0.858 0 40 CCAB COC[C@@H](C)NC(=O)c1ccc(CNC(N)=O)cc1 32747809 KPSZPZZFKDSHEY-SECBINFHSA-N 265.313 0.620 0 40 CCAB CCc1nc([C@H]2CCCN2C(=O)CCn2ccnn2)no1 76044123 AOYXDPUGYLRXAP-SNVBAGLBSA-N 290.327 0.977 0 40 CCAB CC(C)(C)c1n[nH]c([C@@H]2CN([C@@H]3CCOC3=O)CCO2)n1 76049751 UPUAABFWKWHLOA-ZJUUUORDSA-N 294.355 0.791 0 40 CCAB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nn1cncn1 534772 KWJREZUZKBYNBN-NSHDSACASA-N 276.252 0.708 0 40 CCAB COc1ccc([C@H]2NC(=O)NC3=C2C(=O)OC3)cc1 1344480 CWOFAOQPLTUOAO-LLVKDONJSA-N 260.249 0.860 0 40 CCAB Cc1cc(C(=O)NCCNS(C)(=O)=O)c(C)n1C1CC1 78875740 UUOXAGATFYNQMD-UHFFFAOYSA-N 299.396 0.719 0 40 CCAB O=S(=O)(NC[C@@H]1CCCN1)c1cccc(F)c1 53254949 VXQMFSGZJJNIJZ-JTQLQIEISA-N 258.318 0.856 0 40 CCAB COCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O 6579945 JZZWJQCIEHJCTD-UHFFFAOYSA-N 292.401 0.343 0 40 CCAB CCCNC(=O)CNS(=O)(=O)c1ccc(OC)cc1 6879698 LXFUGPFOJSQKSU-UHFFFAOYSA-N 286.353 0.500 0 40 CCAB C[C@H]1CCCCN1CCNC(=O)[C@@H](C)n1cncn1 46861116 YRGIZULIYCBQPC-NWDGAFQWSA-N 265.361 0.830 0 40 CCAB Cc1ccc2nc(CNC(=O)Nc3nnn[nH]3)[nH]c2c1 23231889 SRIYKYBUCSWATO-UHFFFAOYSA-N 272.272 0.706 0 40 CCAB NC(=O)[C@@H]1CN(Cc2cc(Cl)cc3c2OCC3)CCO1 97084349 PCPJGRZDFXCQEN-LBPRGKRZSA-N 296.754 0.961 0 40 CCAB Cc1nn2c(=O)cc(C[C@@H]3CNCCO3)[nH]c2c1C 23581409 OFXSTHZEQGDISY-LLVKDONJSA-N 262.313 0.170 0 40 CCAB CCn1ncc(NC(=O)c2nn(C)cc2C(=O)O)c1C 12397486 KPRVXQFAYLHIOI-UHFFFAOYSA-N 277.284 0.895 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)c2ccc(O)cc2)n1 12485206 JGFNRDOAFRYZSE-UHFFFAOYSA-N 289.295 0.582 0 40 CCAB Cc1cc(NC(=O)NCCCN2C(=O)CCC2=O)n(C)n1 72268141 KWFXODIKHSWDSN-UHFFFAOYSA-N 293.327 0.389 0 40 CCAB CCCCn1nnnc1CN1CCC(C(=O)NC)CC1 24838291 DAUGQDGVKFSCRJ-UHFFFAOYSA-N 280.376 0.431 0 40 CCAB O=C(O)[C@H]1CS[C@H](Cn2cc(Br)cn2)N1 34926125 QCYBQYDULGXECP-RNFRBKRXSA-N 292.158 0.761 0 40 CCAB C/C=c1\[nH]c(=O)/c(=C/C=C\c2ccccc2)[nH]c1=O 104203204 HVBJJEXHVVYKLJ-CLDZUWJLSA-N 254.289 0.358 0 40 CCAB C[C@H](NC(=O)c1cnc2n(c1=O)CCS2)[C@@H]1CCCO1 27880058 WIKCWJYMIWIZHP-WPRPVWTQSA-N 295.364 0.646 0 40 CCAB Cc1ccc(OCCN(C)C(=O)[C@H]2C[C@H](O)CN2)cc1 37802339 VZPFKAXKHIMUKK-GXTWGEPZSA-N 278.352 0.555 0 40 CCAB COc1ccc([C@@H](O)CNC(=O)NCc2cc[nH]n2)cc1 48278601 JMAQYKPDPIVXTQ-ZDUSSCGKSA-N 290.323 0.951 0 40 CCAB CCO[C@@H]1C[C@@H](O)C12CCN(CC(=O)N1CCCC1)CC2 95401045 XTUFVNGNBUDOPI-ZIAGYGMSSA-N 296.411 0.861 0 40 CCAB COC(=O)[C@@H](C)NC(=O)Cc1n[nH]c(=O)c2ccccc12 71334488 MFCYFNXYDRRADK-MRVPVSSYSA-N 289.291 0.143 0 40 CCAB CN(C(=O)c1cccnc1Cl)[C@H]1CCS(=O)(=O)C1 5447167 BCTBJARGQFGCLW-QMMMGPOBSA-N 288.756 0.994 0 40 CCAB Cc1cc(NC(=O)C[C@H]2CCCCO2)nc(=O)[nH]1 96007575 FVLOKGVTGVQROI-SECBINFHSA-N 251.286 0.976 0 40 CCAB Cc1ccc(-n2nnnc2NCCc2n[nH]c(=O)[nH]2)cc1 81007882 ITYOSXWLSSIDGN-UHFFFAOYSA-N 286.299 0.037 0 40 CCAB O=C(CN1CCCCCC1)N[C@H]1CCS(=O)(=O)C1 16382103 AAFUBLCBIZYFHO-NSHDSACASA-N 274.386 0.166 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CC[C@H]1NC(=O)NC1=O 8341442 FJDJOLPKPDGCRI-KXUCPTDWSA-N 267.329 0.670 0 40 CCAB O=c1oc(-c2ccncc2)nn1CN1CCOCC1 31689277 FODPZAAGVMIFSC-UHFFFAOYSA-N 262.269 0.188 0 40 CCAB C[C@H]1CN(C(=O)CN(C)CCCn2ccnc2)C[C@@H](C)O1 95977332 HJQUWLSHHRYQOP-OKILXGFUSA-N 294.399 0.841 0 40 CCAB CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1 74941231 PRRWYZYTMLYQMT-SECBINFHSA-N 272.301 0.539 0 40 CCAB Cn1ccc(N2CCC[C@@H](Nc3ncc(F)cn3)C2=O)n1 179061861 LTEWDIISBBWJEZ-SNVBAGLBSA-N 290.302 0.957 0 40 CCAB CS(=O)(=O)c1cccc(OCCn2ccnn2)c1 128051490 OGEKLBDKPCMONI-UHFFFAOYSA-N 267.310 0.761 0 40 CCAB CC(=O)N(C[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C 79417692 HRZIFLIJPNZBET-JQWIXIFHSA-N 255.362 0.582 0 40 CCAB COc1coc(C(=O)NCc2ccccn2)cc1=O 38516566 GUSJNWYRKYROBG-UHFFFAOYSA-N 260.249 0.973 0 40 CCAB Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)[nH]n1 71962835 NLWSKEPPSWEPOX-UHFFFAOYSA-N 290.327 0.441 0 40 CCAB COC(=O)[C@@H]1CN(CCO)CCN1C(=O)OC(C)(C)C 79419841 GNMNJWHYZOMVRS-JTQLQIEISA-N 288.344 0.073 0 40 CCAB COc1ccccc1[C@@H]1CN(C(=O)CO)CCN1C(C)=O 72366625 NGKPBFMCZSSMFB-ZDUSSCGKSA-N 292.335 0.419 0 40 CCAB CS(=O)(=O)NCc1cccc(CN2CCOCC2)c1 47266567 ZCULNOLAZJPFAE-UHFFFAOYSA-N 284.381 0.568 0 40 CCAB CCOc1ccccc1C(=O)NC[C@]1(O)CCOC1 178900008 OOGCCTQAWYZPDR-CQSZACIVSA-N 265.309 0.967 0 40 CCAB CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1cccs1 48748198 YJJCJHPTXJTEDY-YUMQZZPRSA-N 283.353 0.117 0 40 CCAB CNC(=O)N1CCOC[C@H]1c1c(C)nn(C)c1C 95983446 SSBUJKAWFKOUQG-JTQLQIEISA-N 252.318 0.750 0 40 CCAB O=S(=O)(NCCO)c1ccc(CC2CCNCC2)cc1 96509692 AQSFQLFJDRGYNR-UHFFFAOYSA-N 298.408 0.499 0 40 CCAB Cc1cccc([C@@H](C)S(=O)(=O)C[C@@H](O)CO)c1 96452971 XRGOETPWDPQQOL-PWSUYJOCSA-N 258.339 0.824 0 40 CCAB CCN1CC(=O)NC[C@]12CCN(c1ncc(C)cn1)C2 96238261 UTJVEIOXNZCSOK-AWEZNQCLSA-N 275.356 0.186 0 40 CCAB O=S(=O)(C[C@H](O)CO)[C@@H]1CCCc2ccccc21 96452958 OWUKTEPYWQFMSL-DGCLKSJQSA-N 270.350 0.832 0 40 CCAB C[C@@H]1C[C@H](NS(C)(=O)=O)C(=O)N1c1ccccc1 96428600 MWWLQKWWQJYFFY-KOLCDFICSA-N 268.338 0.730 0 40 CCAB COCCCNC(=O)CN1CCN(c2nccs2)CC1 52720515 YBHQOPNHSZDZQN-UHFFFAOYSA-N 298.412 0.418 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CN)C(=O)O)cc1 252515894 OJHIAMYBXQIIKY-NQBHXWOUSA-N 283.349 0.535 0 40 CCAB c1cnc(N2CCCN(c3ccc4nncn4n3)CC2)cn1 1565520750 MIUCJXIXYUYLQV-UHFFFAOYSA-N 296.338 0.631 0 40 CCAB Cc1nnsc1C(=O)N(C)C1CN(c2cnccn2)C1 1776001448 TWZDDFVWQGVVEU-UHFFFAOYSA-N 290.352 0.597 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N(C)[C@@H]1CCNC1 37539405 POKIVRFYPZYNCJ-SECBINFHSA-N 258.347 0.009 0 40 CCAB CC[C@](NC(=O)[C@@H]1OCC[C@@H]1C)(C(N)=O)C(C)C 108495294 JIUCTPGQZYEEDI-OPQQBVKSSA-N 256.346 0.818 0 40 CCAB CC(C)N1CC[C@H](N2CCCC3(C2)OCCO3)C1=O 90562760 LYUIHGIJCZUIRD-LBPRGKRZSA-N 268.357 0.835 0 40 CCAB CC(C)N1CCC(N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)CC1 1615154910 JPKQVGZEGIZOCL-LSDHHAIUSA-N 295.427 0.791 0 40 CCAB N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O 5273617 DCWXELXMIBXGTH-MRVPVSSYSA-N 261.170 0.113 0 40 CCAB in-vitro COc1cccc(-n2nc(C(N)=O)c(O)cc2=O)c1 5704064 YLJJNYJSVGZYNL-UHFFFAOYSA-N 261.237 0.046 0 40 CCAB CC1(C)CCC[C@]2(C)[C@@H]1[C@@H](O)C=C(CO)[C@@]2(O)C(=O)O 31164066 LZNVQLZWBFBDBG-RBDSIQFVSA-N 284.352 0.928 0 40 CCAB biogenic,in-vitro O=C(COC(=O)c1ccc(O)cc1)NC[C@H]1CCCO1 5694298 ZWMDMJVXLFVQFP-GFCCVEGCSA-N 279.292 0.844 0 40 CCAB Nc1nccnc1C(=O)NCCc1nnc2ccccn12 21402119 CHUFXJNSNHHHEV-UHFFFAOYSA-N 283.295 0.074 0 40 CCAB NC(=O)c1nc2c(s1)CCN(C(=O)CCF)CC2 1565555137 TVOOQVKRGKTART-UHFFFAOYSA-N 271.317 0.529 0 40 CCAB CN(C)[C@H](CNC(=O)C(=O)Nc1ccon1)c1ccco1 10330943 WCYWQTWCSGBIOY-SECBINFHSA-N 292.295 0.625 0 40 CCAB Cc1nnc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2)[nH]1 152450057 UHMJCYWCUNFOMD-LBPRGKRZSA-N 271.324 0.953 0 40 CCAB Cc1c(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)cnn1C 32269546 BARXVKOLGDJJJR-CYBMUJFWSA-N 294.399 0.815 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)Nc1nncs1 21215224 CNQXBZWNDWGTPL-UHFFFAOYSA-N 288.292 0.282 0 40 CCAB COc1ccc(NC(=O)c2c(N)no[n+]2[O-])cc1 1425174 QYZJUWJXPDGINW-UHFFFAOYSA-N 250.214 0.151 0 40 CCAB Cn1c(=O)[nH]c(=O)c2nc(-c3ccccc3)cnc21 1564196 ARWDYCFCAYHNNZ-UHFFFAOYSA-N 254.249 0.684 0 40 CCAB Cc1nn(C)c(C)c1C(=O)Nc1cn(C)nc1C(N)=O 2778512 IVFUEGMIXJVZHR-UHFFFAOYSA-N 276.300 0.122 0 40 CCAB CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 4899421 JTULGEQUTVYWDK-QWRGUYRKSA-N 250.298 0.536 0 40 CCAB O=C(O)C[C@H]1CCCN1C(=O)CCn1cccn1 42144610 HZWMKSCRTBIEFR-SNVBAGLBSA-N 251.286 0.739 0 40 CCAB Cc1noc(-c2ccc(C(=O)N3CCNC(=O)C3)cc2)n1 23178034 SWVSNUZESANZSE-UHFFFAOYSA-N 286.291 0.617 0 40 CCAB CC[C@H](C)[C@@H](CO)NC(=O)C(=O)N[C@H](CO)[C@H](C)CC 12403964 LPWFXIFNLFUAHS-WRWGMCAJSA-N 288.388 0.033 0 40 CCAB O=C1C[C@@H](NCCc2c[nH]cn2)C(=O)N1c1ccccc1 105331261 SVTSOEYXMAJPLO-CYBMUJFWSA-N 284.319 0.874 0 40 CCAB Cc1n[nH]cc1CNC[C@@H]1CN(C2CC2)CCO1 106379777 VJSVKXINESKDBO-CYBMUJFWSA-N 250.346 0.671 0 40 CCAB O=C1OCC[C@H]2CCN(S(=O)(=O)CCCF)[C@@H]12 107540117 DOJXTDAKAOMJDF-RKDXNWHRSA-N 265.306 0.313 0 40 CCAB C[C@H](NC(=O)c1cnc2n(c1=O)CCS2)[C@H]1CCCO1 27880072 WIKCWJYMIWIZHP-WCBMZHEXSA-N 295.364 0.646 0 40 CCAB CC[C@@H](C)NC(=O)CCNC[C@@H]1CNc2ccnn2C1 58326306 JYEHFJICKHPKDG-VXGBXAGGSA-N 279.388 0.819 0 40 CCAB COc1cccc(CC(=O)NCCN2CCN(C)CC2)c1 58327816 MYLYFHAHHABCRP-UHFFFAOYSA-N 291.395 0.601 0 40 CCAB NC(=O)C1CCN(Cn2ncc3ccccc3c2=O)CC1 13008183 DGLSZJXOYKHVSI-UHFFFAOYSA-N 286.335 0.551 0 40 CCAB Cc1ccccc1CC(=O)NS(=O)(=O)N(C)C 48869294 KEPQDALCZQSQQH-UHFFFAOYSA-N 256.327 0.460 0 40 CCAB CC[C@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O 4064373 XTVCCEKQOMHQJX-LTLNDHLXSA-N 251.282 0.652 0 40 CCAB biogenic Cc1nnc(CSc2nnnn2CCN(C)C)o1 65564840 YJUPIZOPJYYNTK-UHFFFAOYSA-N 269.334 0.218 0 40 CCAB Cc1ccc(OCCN2C[C@H](O)C[C@@H]2C(N)=O)cc1 65565565 KKJYFNPBWHOFPK-DGCLKSJQSA-N 264.325 0.294 0 40 CCAB COCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O 65606777 ANAUQSFEXCFCLJ-UHFFFAOYSA-N 254.673 0.990 0 40 CCAB CCN(C)S(=O)(=O)N[C@@H](CN)C1CCCCC1 97229382 FVDRYRJRQXOGSL-NSHDSACASA-N 263.407 0.680 0 40 CCAB CCO[C@@H]1CCCN(C(=O)[C@@H](C)S(C)(=O)=O)C1 67522221 QHZPLAZRXBDJTA-NXEZZACHSA-N 263.359 0.447 0 40 CCAB C[C@@]1(NS(=O)(=O)c2cccs2)CCS(=O)(=O)C1 7304223 JSEBDIOSWTXWIH-SECBINFHSA-N 295.407 0.604 0 40 CCAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)C)C1=O 8075363 HCQMUIBAUOGZGH-HNNXBMFYSA-N 289.335 0.932 0 40 CCAB CC[C@H](C)NC(=O)CSc1n[nH]c(=O)n1C1CC1 8212914 HEHYVOQISVGDQC-ZETCQYMHSA-N 270.358 0.913 0 40 CCAB C[C@@]1(C(=O)OCC(=O)NC(N)=O)CC1(Cl)Cl 8329553 UEVRDXXYZUJUKN-ZETCQYMHSA-N 269.084 0.308 0 40 CCAB CS(=O)(=O)NC[C@H](Cc1ccc(F)cc1)C(N)=O 69630905 VJRXNALDKGTYTJ-VIFPVBQESA-N 274.317 0.019 0 40 CCAB C[C@H](O)CN1CCC(CN(C)Cc2cnn(C)c2)CC1 69897159 AYVBOXYBIVVVDN-ZDUSSCGKSA-N 280.416 0.945 0 40 CCAB Cc1cccc(S(=O)(=O)N2CCN[C@@H](C)C2)c1 84594389 VJHKFFXVDADZCD-NSHDSACASA-N 254.355 0.977 0 40 CCAB C[C@H](CCO)NC(=O)[C@@H]1COc2ccccc2O1 84637366 AWQUDLKPGFAWRF-SKDRFNHKSA-N 251.282 0.714 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@@H]2CCN(C)C(=O)C2)c(=O)[nH]1 72271212 YWXBPFWZTFLJQI-LLVKDONJSA-N 291.351 0.476 0 40 CCAB CSc1nc(C(=O)N[C@@H](C)C(N)=O)c2ccccn12 95955307 KUFUXUOADSWSGG-ZETCQYMHSA-N 278.337 0.660 0 40 CCAB CCn1cnnc1CNC(=O)N1CCN(C)C[C@H]1C 89310112 MIYVHXGUHGLJDE-SNVBAGLBSA-N 266.349 0.144 0 40 CCAB COC(=O)[C@@H]1C[C@@H](N)CCN1C(=O)OC(C)(C)C 34547308 PVCVXOYIRODFJD-IUCAKERBSA-N 258.318 0.886 0 40 CCAB COCCNC(=O)[C@H]1CCCN(c2cccnn2)C1 72381152 SYDQUKQTDDISMF-NSHDSACASA-N 264.329 0.456 0 40 CCAB COC(=O)c1ncn(Cc2cc(=O)n3cccc(C)c3n2)n1 78995652 ZCVXZGWRNAYFFJ-UHFFFAOYSA-N 299.290 0.429 0 40 CCAB CCN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2 35590247 USVIJARSTRSFMJ-LBPRGKRZSA-N 273.292 0.862 0 40 CCAB CCc1noc(C)c1C(=O)N1CCO[C@@](C)(C(=O)NC)C1 72378259 WSGPGEXHPGNGTF-CQSZACIVSA-N 295.339 0.523 0 40 CCAB O=C(c1conc1[C@@H]1CCCNC1)N1CCOCC1 72208450 RTZPVRMTDAJXJK-SNVBAGLBSA-N 265.313 0.614 0 40 CCAB CS(=O)(=O)NC1=NCN(Cc2cccc(F)c2)CN1 40387270 YSHQRNOSXDSBPA-UHFFFAOYSA-N 286.332 0.051 0 40 CCAB O=C(c1cccnc1)N1CC[C@H](N2C(=O)COC2=O)C1 225698518 JLDGFHMIARSTMQ-JTQLQIEISA-N 275.264 0.275 0 40 CCAB Cc1noc(C)c1S(=O)(=O)Nc1cnc(N(C)C)nc1 75162087 YWRWOBPWYWGVCV-UHFFFAOYSA-N 297.340 0.948 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N(C)[C@H](C)CN 195555269 RSQBHZDLJIACEQ-SECBINFHSA-N 288.417 0.513 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1nccs1 192680686 TZNINQQEFIVIDV-SECBINFHSA-N 282.369 0.682 0 40 CCAB O=C(c1ccno1)N1CC[C@@H](Oc2cccnn2)C1 225408346 WPFBIUWRIBAJHK-SECBINFHSA-N 260.253 0.758 0 40 CCAB C[C@@H](CCc1cccn1C)NC(=O)[C@@H]1CC(=O)N(C)C1 96425715 NSYVDZZJPGSPEY-NWDGAFQWSA-N 277.368 0.941 0 40 CCAB O=C(NC1CCCC1)c1nc2c(o1)CN(C(=O)CCO)C2 96254381 YTNNBONZCFSBGF-UHFFFAOYSA-N 293.323 0.572 0 40 CCAB CON(C)C(=O)[C@H]1CC(=O)N(c2cnn(CC(C)C)c2)C1 96192156 OJINMCZLGCVPGO-NSHDSACASA-N 294.355 0.912 0 40 CCAB CC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 95933034 ZBDQHSHVSLIFAR-SVRRBLITSA-N 261.274 0.916 0 40 CCAB COCCN1C[C@@H]2CN(Cc3cccc(C)n3)C[C@@H]2C1=O 96244981 JBKQNPBHDOGPKF-ZFWWWQNUSA-N 289.379 0.927 0 40 CCAB CCNC(=O)N1CCN(c2ncc(Cl)cn2)CC1 95429637 MXCLPGCDKLDULX-UHFFFAOYSA-N 269.736 0.982 0 40 CCAB CN(C)C(=O)c1n[nH]c2c1CCN(Cc1nccn1C)C2 96066638 QTRJVXVRRJFTHJ-UHFFFAOYSA-N 288.355 0.403 0 40 CCAB C[C@H](NC(=O)N1CC[C@@H](c2nccn2C)C1)C(=O)N(C)C 332342923 FOLQRZWYCBHEJN-WDEREUQCSA-N 293.371 0.396 0 40 CCAB COCCN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21 96246454 WHVIVMVGJOSTCI-OLZOCXBDSA-N 296.392 0.920 0 40 CCAB COCC(=O)N[C@@H]1CN(Cc2ccc(Cl)cn2)C[C@H]1O 257254198 KCDNDXGAGIKFPM-VXGBXAGGSA-N 299.758 0.043 0 40 CCAB O=C(CCN1CCOCC1)N1CCC[C@@H]1c1cnccn1 257330818 XQEUKYYNHHZAJR-CQSZACIVSA-N 290.367 0.862 0 40 CCAB Cc1ccnc([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1 257249395 JICOKHQIIUXYBT-CYBMUJFWSA-N 290.367 0.781 0 40 CCAB COc1ccc(F)cc1C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257273551 NHCIRZRHTGFLMC-NQBHXWOUSA-N 283.299 0.838 0 40 CCAB N[C@H]1Cc2ccc(S(=O)(=O)N3CCOCC3)cc2C1 257301291 RXUOCDCSEGYONB-LBPRGKRZSA-N 282.365 0.133 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(Cc2nccs2)C1 257289387 PYJSBBWORVIDDF-JTQLQIEISA-N 268.386 0.253 0 40 CCAB CC(=O)N1CC2(C1)OCC[C@@H]2CCNc1ncc(C)cn1 585103333 UQBMSOYBAFWJJP-ZDUSSCGKSA-N 290.367 1.224 0 40 CCAB C[C@H](CCO)NC(=O)[C@H]1COc2ccccc2O1 84637370 AWQUDLKPGFAWRF-BXKDBHETSA-N 251.282 0.714 0 40 CCAB COC(=O)[C@@H](C)N(C(=O)C1CCOCC1)C1CC1 78710106 ZRIBLCWJMADRHC-SECBINFHSA-N 255.314 0.966 0 40 CCAB CS(=O)(=O)NCCCn1ccc2cccnc21 96353533 YQPIXCYCWNYPHD-UHFFFAOYSA-N 253.327 0.976 0 40 CCAB O=C(c1cccnc1)N1CC2(CC(=O)N(CC3CC3)O2)C1 1549161772 KYLNIASBKNZTGI-UHFFFAOYSA-N 287.319 0.850 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)[C@H](N)CO)ccc12 5273817 QAFWDHVUVKEUMK-SNVBAGLBSA-N 262.265 0.360 0 40 CCAB CN(C)C(=O)CSc1nnc([C@@H]2CCCN2)o1 5418814 JWJZEFGMCQIZPT-ZETCQYMHSA-N 256.331 0.674 0 40 CCAB CC(C)CN1CC(=O)N2CCC[C@H](C)N2C(=O)C1 5707515 VUBLPJLURZRNKQ-NSHDSACASA-N 253.346 0.713 0 40 CCAB O=C(NCCn1nnn(-c2ccccc2)c1=O)c1ccco1 19374417 MROHIKDILWEPQJ-UHFFFAOYSA-N 299.290 0.452 0 40 CCAB O=C(Cc1ccccc1)NCC(=O)N1CCC[C@@H]1CO 153846035 SHVLURJIRKLULJ-CYBMUJFWSA-N 276.336 0.329 0 40 CCAB O=C1CN(C2CN(c3nc4ccccc4s3)C2)CCN1 1889098430 MEPAYYMTPKOLFX-UHFFFAOYSA-N 288.376 0.917 0 40 CCAB COc1ccc2nnc(CNC(=O)c3cnoc3C)n2n1 238851729 JLEDPQACAISPKD-UHFFFAOYSA-N 288.267 0.359 0 40 CCAB COCCNC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 36644330 HHYPVKBILJFLTD-LDYMZIIASA-N 258.343 0.203 0 40 CCAB O=C(CC1CC1)N1CCC(N2C(=O)COC2=O)CC1 244998662 KOQHJWRNARNACU-UHFFFAOYSA-N 266.297 0.756 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)c1ccncn1 2055731532 AYXFRPWNPGUHCH-MRVPVSSYSA-N 274.280 0.244 0 40 CCAB Cc1cc(NC(=O)C(=O)NCC2CCN(C)CC2)no1 22998985 JPJHZYQQNFBNAM-UHFFFAOYSA-N 280.328 0.380 0 40 CCAB N=C(N)NC1=NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1 20101086 AAMSWYKLUNLTGF-MRVPVSSYSA-N 291.336 0.496 0 40 CCAB CNC(=O)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 40309054 OGIHFJZMPKKMAR-UHFFFAOYSA-N 286.291 0.336 0 40 CCAB biogenic NS(=O)(=O)CCCNC(=O)CC1CCCCC1 40383246 UEQUCKBMPBOFTH-UHFFFAOYSA-N 262.375 0.752 0 40 CCAB NC(=O)Cn1cc(NC(=O)NCCc2ccccc2)cn1 40549430 FHZXESXAYSOITG-UHFFFAOYSA-N 287.323 0.733 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)C[C@@H]3CCCO3)CCO2)n1 76044753 LJTNYSUNNYGLIT-QWRGUYRKSA-N 280.328 0.582 0 40 CCAB O=C(NCCO)C(=O)Nc1cccc2ccccc12 3057486 WXUNREZVPSFBPP-UHFFFAOYSA-N 258.277 0.887 0 40 CCAB CCc1nnc(SCC(=O)Nc2nccs2)n1N 4363664 OQBBOQDCYDOKAE-UHFFFAOYSA-N 284.370 0.742 0 40 CCAB CS[C@]12OC[C@H](O1)[C@H]1O[C@@H]3OC(C)(C)O[C@H]3[C@@H]1O2 4933594 BQYLMXPFIILQFA-MOQKELMUSA-N 276.310 0.651 0 40 CCAB Cc1nn(C)cc1[C@@H](C)NC(=O)c1c(C(=O)O)cnn1C 12357948 NONZCXCFGYEKTI-SSDOTTSWSA-N 291.311 0.651 0 40 CCAB CNC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC 47463902 UHMPICSWWVALFS-UHFFFAOYSA-N 287.341 0.697 0 40 CCAB CCNC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 102382465 YYBDPVJQJSZZDZ-HTFCKZLJSA-N 276.336 0.708 0 40 CCAB O=C(NCC(=O)N1CCOCC1)c1ccccc1F 10032586 XYOJCJIEVLBTTE-UHFFFAOYSA-N 266.272 0.414 0 40 CCAB NC(=O)CSc1nnnn1-c1ccc(Cl)cc1 3280548 PVJLUKHRLMEYGG-UHFFFAOYSA-N 269.717 0.893 0 40 CCAB NC(=O)c1cnc(NCCCN2CCOCC2)c(Cl)c1 44978556 AJCBWVNUTJARJW-UHFFFAOYSA-N 298.774 0.968 0 40 CCAB Cc1cc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)no1 44908389 ULVOYNBLYRRUOE-MRVPVSSYSA-N 273.314 0.539 0 40 CCAB CC(C)CCc1cc(=O)[nH]c(N2CCN(C=O)CC2)n1 22448998 GXPRHYBBPGTQID-UHFFFAOYSA-N 278.356 0.637 0 40 CCAB CO[C@@H](C)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C 20470442 SYBDAXBOJJGQCQ-UHXUCMFUSA-N 299.367 0.284 0 40 CCAB CCOc1ccc(NC(C)=O)cc1S(N)(=O)=O 12879629 INDQEZFRSJGZAG-UHFFFAOYSA-N 258.299 0.691 0 40 CCAB COc1ccc(OCC(=O)O[C@@H](C)C(=O)NC(N)=O)cc1 3471918 REOSFLWZLDKWMC-QMMMGPOBSA-N 296.279 0.201 0 40 CCAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)O)C1=O 3887511 ZKHNBYAHACZYSW-ZDUSSCGKSA-N 262.265 0.928 0 40 CCAB CC(=O)N[C@H](CC(=O)O[C@H](C)C(N)=O)c1ccccc1 4220048 KXROHYHIVQXBEV-BXKDBHETSA-N 278.308 0.671 0 40 CCAB C[C@@H]1CNCCN1CCCN1C(=O)c2ccccc2C1=O 67799618 NPVXHBDGODXHIW-GFCCVEGCSA-N 287.363 0.966 0 40 CCAB O=C(NCCN1CCOCC1)c1cc(-c2ccco2)[nH]n1 65404990 CPNJAQUXWGMGAI-UHFFFAOYSA-N 290.323 0.732 0 40 CCAB C[C@@]1(NC(=O)NCc2ccco2)CCS(=O)(=O)C1 5556927 YQHNFQKBWKVDOD-LLVKDONJSA-N 272.326 0.656 0 40 CCAB CS(=O)(=O)c1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 4721904 GHWGZUFMPNZDMM-NXEZZACHSA-N 287.362 0.878 0 40 CCAB CCOC(=O)NC(=O)N[C@@]1(C)CCS(=O)(=O)C1 4811618 FMWTYLRUQMMNMI-VIFPVBQESA-N 264.303 0.019 0 40 CCAB CC(C)NC(=O)CN(C)C(=O)[C@@H]1Cc2ccccc2O1 7242098 LWEXUMOLOZEUEC-ZDUSSCGKSA-N 276.336 0.973 0 40 CCAB CC(C)(C)OC(=O)N1CCOC[C@@]2(CNC(=O)CO2)C1 91303323 HDSIPIVRRSTJNX-CYBMUJFWSA-N 286.328 0.139 0 40 CCAB in-vitro CN1N=C(C(=O)N2CCC[C@@H]2c2cnn(C)c2)CCC1=O 71796892 LNHMWYDZUGAWMM-GFCCVEGCSA-N 289.339 0.692 0 40 CCAB Cc1c(C(=O)N2CCC[C@H](C)[C@@H]2CN)cnn1C 70175970 HHZQUXRIWGLYHS-CABZTGNLSA-N 250.346 0.928 0 40 CCAB CCCN1CCC[C@H]1C(=O)N1CCN(CC(C)(C)O)CC1 71881838 GULWMQXFBLIRBN-AWEZNQCLSA-N 297.443 0.776 0 40 CCAB CCN(C)S(=O)(=O)NC(=O)c1cnc(C)s1 72305068 AVPRVZJVHHQREP-UHFFFAOYSA-N 263.344 0.378 0 40 CCAB CN(Cc1cnn(C)c1)c1ncnc2c1cnn2CCO 97200310 UXHXKLJUEGFOKU-UHFFFAOYSA-N 287.327 0.189 0 40 CCAB CC(=O)c1ccc(N[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1 4092846 XGENSLWVQPEOBM-XPBAASLYSA-N 281.308 0.129 0 40 CCAB Cc1ccsc1C(=O)N[C@H]1CCC(=O)NC1=O 89752623 IIFQXYNTICAWFD-ZETCQYMHSA-N 252.295 0.592 0 40 CCAB C[C@H](CO)NC(=O)C(=O)Nc1ccnn1-c1ccccc1 89901520 NBJQGGHIUBXPKU-SNVBAGLBSA-N 288.307 0.308 0 40 CCAB Cc1nc([C@H]2CCCN2CCCNS(C)(=O)=O)no1 75573083 MEAXBHFWJKSKHB-SNVBAGLBSA-N 288.373 0.454 0 40 CCAB CCc1ccc(NC(=O)C(=O)NC[C@@](C)(O)COC)cc1 70643981 JDRYJQYHJRWANV-OAHLLOKOSA-N 294.351 0.701 0 40 CCAB O=C(O)c1c[nH]c2cc(S(=O)(=O)O)ccc2c1=O 31761278 RJBZLMIRRDZOGV-UHFFFAOYSA-N 269.234 0.473 0 40 CCAB Cc1nn(C)c2c(=O)n(C)c(NCCn3cccn3)nc12 32651575 NPBMLUGNOPCEIJ-UHFFFAOYSA-N 287.327 0.284 0 40 CCAB CC(=O)c1c(O)cc(C)n(-c2nnns2)c1=O 35682792 LTYSENXPHNWNSL-UHFFFAOYSA-N 252.255 0.301 0 40 CCAB C[C@@H](NC(=O)c1ccco1)C(=O)O[C@H](C)C(=O)NC1CC1 39222992 WKBFKPJXAJWIRV-RKDXNWHRSA-N 294.307 0.608 0 40 CCAB COC(=O)CCNC(=O)CNC(=O)c1ccc(OC)cc1 41157402 WQWSQEOVPWVOHR-UHFFFAOYSA-N 294.307 0.104 0 40 CCAB C[C@H](C(=O)O)N1CCC[C@H](C(=O)NCC(F)(F)F)C1 225453003 UCJCRIZITZXYDN-SFYZADRCSA-N 282.262 0.850 0 40 CCAB O=C1COc2ccc(NC(=O)c3cc[nH]n3)cc2N1 47989580 FRUICXFBFNUOSF-UHFFFAOYSA-N 258.237 0.993 0 40 CCAB C[C@@H](Cn1cncn1)NC(=O)Nc1cnn(CC(F)F)c1 81074396 AFWXUMPRSBZNLM-QMMMGPOBSA-N 299.285 0.950 0 40 CCAB N[C@@H](CCC[C@@H](N)C(=O)c1ccccc1)C(=O)O 82042141 VKWZAYTYTKGHJY-MNOVXSKESA-N 250.298 0.779 0 40 CCAB O=C(CC1CC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 96245207 RQTATLAADJXIPH-AAEUAGOBSA-N 286.335 0.698 0 40 CCAB COC[C@H]1CN(Cc2cnn(C)c2)Cc2nnn(C)c21 96060601 FYUNQRLYCDYPMD-LLVKDONJSA-N 276.344 0.294 0 40 CCAB COC[C@H]1C(=O)NCC12CCN(C(=O)c1ccco1)CC2 96207602 VMAWTNOZLOKTJF-NSHDSACASA-N 292.335 0.894 0 40 CCAB CCO[C@@H]1C[C@H]2CN(C(=O)Cc3ccccn3)CCN2C1 96183155 JDPPMHCXYDOFRT-LSDHHAIUSA-N 289.379 0.946 0 40 CCAB O=C(NCCN1CCOCC1)NCC1(C2CC2)CC1 95433485 TWVNPUPREOIVLQ-UHFFFAOYSA-N 267.373 0.808 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(CN)CO 242620219 PYTQDOJNELBUHW-MJBXVCDLSA-N 283.393 0.833 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CS(=O)(=O)C1 256055096 ZESHDPYTLLIPHF-SSDOTTSWSA-N 279.314 0.009 0 40 CCAB CC(=O)N[C@H]1CCN(Cc2cnc(C)nc2)CC[C@@H]1O 257234641 GUMPDKSYWRTNHD-KBPBESRZSA-N 278.356 0.246 0 40 CCAB CNCC(=O)N1CCC[C@H]1c1nccc(CN(C)C)n1 257234327 GTAFLPYIARNRTP-LBPRGKRZSA-N 277.372 0.421 0 40 CCAB NC(=O)C1CCN(C(=O)Cc2cccc(C(=O)O)c2)CC1 262248796 VELSALRNBMUZCA-UHFFFAOYSA-N 290.319 0.651 0 40 CCAB CSCC(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 575405298 HITHZRQKFLPDJT-LLVKDONJSA-N 294.380 0.408 0 40 CCAB CNC(=O)[C@@H]1COC2(CN(CC3CC3)C2)CN1CC1CC1 585109441 PBDOJQHPVMCAJM-AWEZNQCLSA-N 293.411 0.308 0 40 CCAB Cc1cccc(C(=O)N2Cc3ncn(C)c3C[C@H]2CO)n1 585094950 WFBQSCOTBYFZPR-NSHDSACASA-N 286.335 0.683 0 40 CCAB Cc1ncc([C@H](N)[C@H](C(=O)O)C(=O)OC(C)(C)C)[nH]1 675082506 ZTYWXOWALXIOBA-BDAKNGLRSA-N 269.301 0.760 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)NC[C@H]1CCOC1 47068424 WXRRWEYWYIWRNK-SNVBAGLBSA-N 252.318 0.598 0 40 CCAB CNC(=O)[C@H]1CCCN1CC(=O)Nc1ccc(Cl)cn1 48922005 MRADRIZGUSITPZ-SNVBAGLBSA-N 296.758 0.884 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)Nc1ccc(OC)cc1 48904307 KGJQPKDFZDFNAR-UHFFFAOYSA-N 286.353 0.915 0 40 CCAB C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)c2cscn2)CC1=O 81375670 SSDRILULUGJVLK-MRTMQBJTSA-N 265.338 0.882 0 40 CCAB O=C1CC[C@@H](C(=O)Nc2nc3c(s2)C(=O)NCCC3)N1 96124373 JWJRIDFAKKBZDZ-ZETCQYMHSA-N 294.336 0.036 0 40 CCAB CCCN(CC(=O)N(C)C)C[C@H](O)C(F)(F)F 96012933 UNLMUBMCFOAVJA-QMMMGPOBSA-N 256.268 0.710 0 40 CCAB CCOC(=O)NC(=O)Cn1nnc(-c2ccccc2C)n1 5326865 YGLKVSOWPIUVLR-UHFFFAOYSA-N 289.295 0.921 0 40 CCAB CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 12359570 OHQXZMNJROMWMW-DTWKUNHWSA-N 273.285 0.870 0 40 CCAB CCCN(C)C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 103996538 VNKAGJIIGXRAQN-XRRVDJEJSA-N 276.336 0.662 0 40 CCAB Cn1cc(-c2noc(CNC(=O)[C@H]3CCOC3)n2)cn1 575608489 SUZKNQFAXDLGSZ-QMMMGPOBSA-N 277.284 0.123 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc2c(nn1)CCCC2 1888850302 LSSSJSOBEXPTHS-SNVBAGLBSA-N 295.364 0.272 0 40 CCAB Cc1ccc(N2CC(N(C)c3ncnc4n[nH]cc34)C2)nn1 1888879412 NTHSBILIAZOJNV-UHFFFAOYSA-N 296.338 0.776 0 40 CCAB Cc1cccc(C)c1N[C@H]1CS(=O)(=O)C[C@@H]1O 1292810 AXBUVHKPVYDFOB-QWRGUYRKSA-N 255.339 0.873 0 40 CCAB COc1ccc(OC)c(C(=O)N2CCNC(=O)C2)c1 12819882 OIGRXPQKAXVGLQ-UHFFFAOYSA-N 264.281 0.276 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCCCCC1 32870346 DDZNBKBYSDKNHJ-UHFFFAOYSA-N 279.340 0.707 0 40 CCAB O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCOCC1 40466457 JUFJRUKFDXBKSB-ZDUSSCGKSA-N 287.323 0.316 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1 40513928 FMDIFJHKWYCOID-UHFFFAOYSA-N 260.315 0.716 0 40 CCAB O=C(O)c1nccnc1C(=O)Nc1cccc2nonc12 31817147 LVGMFWXHDMGHNX-UHFFFAOYSA-N 285.219 0.963 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)N1 2650342 YRCSWHRQGIPMTR-VIFPVBQESA-N 262.265 0.310 0 40 CCAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1 1605457 VCZANKJSRYTJDN-CHWSQXEVSA-N 276.336 0.639 0 40 CCAB CCN1CC[C@@H](N(C)CCn2cncn2)[C@H](C)C1 79462588 VINIXQAKHNTVQY-CHWSQXEVSA-N 251.378 0.940 0 40 CCAB CNC(=O)CN1CCC(NCc2nc(C)ccc2O)CC1 103342002 XLAQVTOIDGYLEB-UHFFFAOYSA-N 292.383 0.396 0 40 CCAB CC1(C)O[C@@H]2O[C@H](CN)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 3851457 AVTBCTQHGBMWTA-IGORNWKESA-N 259.302 0.342 0 40 CCAB CC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1 3881599 KEJGAYKWRDILTF-IGORNWKESA-N 260.286 0.375 0 40 CCAB biogenic Cc1c(C(=O)NCCN2CCCCC2)cnn1C 46855957 GPDTZLHARAGWSA-UHFFFAOYSA-N 250.346 0.944 0 40 CCAB CS(=O)(=O)NC(=O)CCC(=O)c1ccc(F)cc1 42279972 YJDZDMKIKVYIFD-UHFFFAOYSA-N 273.285 0.864 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)[C@H]2C[C@H]2C)[C@@H]2CCO[C@H]12 108527448 WWSAOJCFNIZPEK-ZKKRXERASA-N 252.314 0.004 0 40 CCAB O=C(NC[C@H](C(=O)O)c1ccccc1)[C@H]1COCCO1 61608926 ZWGWGKZPVCPTQU-NWDGAFQWSA-N 279.292 0.386 0 40 CCAB O=C(O)CN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C1CC1 37589133 ULXUWXSBBCSNIY-SNVBAGLBSA-N 294.351 0.853 0 40 CCAB CCc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)cc1 24928970 HZGFYVHQKPAYEZ-UHFFFAOYSA-N 289.379 0.929 0 40 CCAB CC(C)[C@@H](N)C(=O)N(C)Cc1nnc2n1CCC2 37818499 JBWPHGXNSYDZKO-LLVKDONJSA-N 251.334 0.166 0 40 CCAB in-vitro CC(C)[C@@H](C)NC(=O)C1CCN([C@@H](C)C(N)=O)CC1 58299144 RFFMKYHIWHETNA-MNOVXSKESA-N 269.389 0.733 0 40 CCAB COc1ccc(-n2ccn3c(=O)[nH]nc3c2=O)cc1 102176354 VNJAGRFEENVCOI-UHFFFAOYSA-N 258.237 0.182 0 40 CCAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CCO 11483755 SYBLWUZIYSPSPA-LLVKDONJSA-N 291.351 0.674 0 40 CCAB COCCNC(=O)NC(=O)CN1c2ccccc2C[C@@H]1C 3564412 NADUBOMXJKLDND-NSHDSACASA-N 291.351 0.910 0 40 CCAB CCN(CCCNC(=O)NC(C)C)S(C)(=O)=O 48844080 DNWZVOHIZSPWCU-UHFFFAOYSA-N 265.379 0.366 0 40 CCAB NS(=O)(=O)CCCN1CCC[C@H]1Cn1cccn1 71875754 RFZPOHCOBSCZGK-NSHDSACASA-N 272.374 0.026 0 40 CCAB OCCN1CCN(Cc2nnc(C3CC3)o2)CC1 64030615 BNPOCZILRNQGDM-UHFFFAOYSA-N 252.318 0.057 0 40 CCAB O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCNC1=O 5036791 ZIJACKKWSWCSSU-UHFFFAOYSA-N 290.258 0.031 0 40 CCAB N=C(N)SCc1nc(N)nc(N2CCCCC2)n1 4525346 KGIAZRLDNRGJQF-UHFFFAOYSA-N 267.362 0.571 0 40 CCAB CCOC(=O)CNC(=S)N[C@@H](C(=O)NC)C(C)(C)C 5472836 WHCZUAKAMYGPCZ-VIFPVBQESA-N 289.401 0.174 0 40 CCAB COC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)C(C)=O 22002267 IFVZJAWLFZULFV-LLVKDONJSA-N 275.260 0.661 0 40 CCAB C[C@H](CCc1cccn1C)NC(=O)Cn1cn[nH]c1=O 96007126 JSGKSCWMAMVWOY-SNVBAGLBSA-N 277.328 0.047 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(c2ccnc(C3CC3)n2)C1 112514266 KTCWPNSVYJSFAY-NSHDSACASA-N 296.396 0.872 0 40 CCAB O=C(COCC1CC1)NCc1ccc(-n2cncn2)nc1 69413877 BCYIUHRJGDTDBA-UHFFFAOYSA-N 287.323 0.705 0 40 CCAB C[C@@H](C(=O)N(C)c1ccccc1)[S@@](=O)CCO 97046653 GBQMNSCRXYYHTD-DYZYQPBXSA-N 255.339 0.779 0 40 CCAB Cc1cccnc1CNC(=O)Nc1nccn(C)c1=O 97049325 IJYYOYCFPGVILR-UHFFFAOYSA-N 273.296 0.805 0 40 CCAB Cc1nnc2n1C[C@H](NC(=O)c1cnccn1)CC2 97198137 AQUIXEFIXHEJSA-SECBINFHSA-N 258.285 0.121 0 40 CCAB CN(C)S(=O)(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1 95447182 CQWAQDGEMDYSJP-SNVBAGLBSA-N 296.751 0.909 0 40 CCAB CC(C)(C)n1ncc2c(-n3cnc(C(N)=O)c3)ncnc21 95980554 GSKMVNXCJHMRMI-UHFFFAOYSA-N 285.311 0.866 0 40 CCAB CN(C)S(=O)(=O)CCCn1ccc2occc2c1=O 89319478 XDHAXXWGHOEXHP-UHFFFAOYSA-N 284.337 0.876 0 40 CCAB CC(=O)NC[C@@H]1CCCN(C(=O)c2ccc(C)[nH]c2=O)C1 75124669 IDUPXSGXQPMRCB-LBPRGKRZSA-N 291.351 0.672 0 40 CCAB CC(=O)NC(=S)Nc1ccc(C(=O)O)c(O)c1 20151224 AFNQKAHLZGKYPZ-UHFFFAOYSA-N 254.267 0.923 0 40 CCAB COc1ccc(C[C@@H]2SC[C@H](C(=O)O)NC2=O)cc1 62712216 BBPHHHKNGHSEMG-MNOVXSKESA-N 281.333 0.923 0 40 CCAB CCn1cc(CNC(=O)c2cc(C)nc3ncnn23)cn1 36619321 XROSCDJAZLQVHJ-UHFFFAOYSA-N 285.311 0.579 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccccn1 32611319 YAOUWVFUWXJIQH-NSHDSACASA-N 283.353 0.122 0 40 CCAB COC[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217992773 DDMIICYJTBOEHX-NWDGAFQWSA-N 255.339 0.885 0 40 CCAB COCC(=O)N[C@H](C)c1nc(-c2cccnc2)n[nH]1 72373515 IELZKHGZWJJKHV-MRVPVSSYSA-N 261.285 0.690 0 40 CCAB NCC(=O)NCc1ccccc1I 79420814 AFKKUGMVAZQNNY-UHFFFAOYSA-N 290.104 0.866 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)NCc2cccnc2)o1 32646730 JATDNZULGYFZLY-UHFFFAOYSA-N 295.320 0.513 0 40 CCAB CC(=O)N(C(C)C)[C@H]1CCCN(C(=O)[C@H](C)N)C1 79417701 QYWOHGLVGQKNIC-JQWIXIFHSA-N 255.362 0.582 0 40 CCAB CCS(=O)(=O)[C@@H]1CC[C@@](COC)(C(=O)O)C1 217951388 ZMBDYJSLKUXOML-PSASIEDQSA-N 250.316 0.691 0 40 CCAB Cc1ccc(CN2CC[C@@H](CN)S2(=O)=O)cc1 222536652 CBOJDCGBHNIRPK-LBPRGKRZSA-N 254.355 0.858 0 40 CCAB Nn1cnc2c(cnn2-c2ccc3c(c2)OCCO3)c1=O 85397913 BVZQHRIYWTTWCP-UHFFFAOYSA-N 285.263 0.067 0 40 CCAB O=C(O)c1ccc(N[C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1 229779134 ZFOZOHFLDHCIFA-MXWKQRLJSA-N 253.254 0.265 0 40 CCAB CC(C)NC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1 49548221 ZOLIQDDIDTVXAH-UHFFFAOYSA-N 288.311 0.340 0 40 CCAB CC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H]1CCOC1 89954573 MQXFRAIRIBUBEI-OCCSQVGLSA-N 274.320 0.869 0 40 CCAB C[C@H](N)C(=O)N(C)C[C@H]1COc2ccccc2O1 40430994 XQIBWCZWRWKIIB-UWVGGRQHSA-N 250.298 0.632 0 40 CCAB CCc1ncnc2c1CCN(CC(=O)N(C)C)CC2 96255050 TWZHUNYUJOGIDJ-UHFFFAOYSA-N 262.357 0.528 0 40 CCAB CC(=O)N1CCC2(C1)CN(C(=O)[C@H]1CCOC1)C2 96070878 RQXJDOMHCUVTAC-NSHDSACASA-N 252.314 0.104 0 40 CCAB CCC(N)(CC)CNS(=O)(=O)c1cccnc1 95431203 UYSPCIVAXFARQE-UHFFFAOYSA-N 257.359 0.877 0 40 CCAB CN(C)C(=O)CN1CCC2(C1)CN(C[C@H]1CCOC1)C2 96202643 AWSXNHDQDBDGPX-CYBMUJFWSA-N 281.400 0.119 0 40 CCAB O=C1CO[C@@H]2CN(Cc3cccnc3)C[C@H]2N1CC1CC1 96054260 ZYYMIXUSKIAKGG-HUUCEWRRSA-N 287.363 0.903 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1c1cncc(-c2ncc[nH]2)n1 257323450 WKFIAJNHGDRNIX-LLVKDONJSA-N 293.352 0.963 0 40 CCAB CCn1nc(C(C)C)cc1C(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O 257222282 DSRBDNWXTDXAKY-OASPWFOLSA-N 281.356 0.640 0 40 CCAB Cc1cc(C(=O)NCc2cn(-c3ccncc3)nn2)no1 390829949 HQTIAVQCOMZJGG-UHFFFAOYSA-N 284.279 0.889 0 40 CCAB Cc1ccc(CN([C@@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)cc1 575421926 TWFQTHGRFKLOBS-KGLIPLIRSA-N 298.408 0.432 0 40 CCAB Cc1ccc(C[C@@]2(CO)CN(CC(=O)O)CCO2)cc1 585275605 HEVBCKIKYWPXOW-HNNXBMFYSA-N 279.336 0.685 0 40 CCAB Cn1nccc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CC1 585107630 ATUKFCWAZDPLLF-YPMHNXCESA-N 288.351 0.646 0 40 CCAB NC(=O)c1cnn([C@H](CC(=O)O)C(F)(F)F)c1 685936536 DSPIXUDDDRTXHI-RXMQYKEDSA-N 251.164 0.560 0 40 CCAB O=C(C[C@H]1NC(=O)NC1=O)Nc1nc2ccccc2s1 48421831 SBCOBXDMUWFGNE-SSDOTTSWSA-N 290.304 0.833 0 40 CCAB CN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(C)(=O)=O 80615239 MIFLSZSKFLJBBJ-SECBINFHSA-N 278.374 0.887 0 40 CCAB CCc1noc(C)c1C(=O)NCCNC(=O)C1CC1 23791303 QEQABEAPTJARNI-UHFFFAOYSA-N 265.313 0.801 0 40 CCAB COc1ccccc1[C@@H](Nn1cnnc1)P(=O)(O)O 16228406 HVQRKJPNMBTUKI-JTQLQIEISA-N 284.212 0.707 0 40 CCAB C[C@@H](N)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C 19079620 LNFWOOWZEZOFFP-DGCLKSJQSA-N 277.368 0.685 0 40 CCAB O=C(OCc1ccccc1)N1C[C@@H](O)C[C@@H]1CO 404088 WDEQGLDWZMIMJM-NEPJUHHUSA-N 251.282 0.751 0 40 CCAB O=C1CO[C@H]2CCN(C(=O)CC3(O)CCCCC3)C[C@@H]2N1 373741762 BXRCNBZURCQMNF-RYUDHWBXSA-N 296.367 0.188 0 40 CCAB O=C1CC[C@@H](C(=O)Nc2cnn(C[C@H]3CCCCO3)c2)N1 390829031 WCKYZUZLGMBVCG-NEPJUHHUSA-N 292.339 0.669 0 40 CCAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NC1CC1 8034837 XZBLVLVLXGPUSW-UHFFFAOYSA-N 293.348 0.394 0 40 CCAB Cc1cc(CN2CCN(C(=O)N(C)C)CC2)no1 30968655 MODWWMRBTHJBOO-UHFFFAOYSA-N 252.318 0.782 0 40 CCAB Cc1nccc(O[C@@H]2CCN(C(=O)N3CCNC3=O)C2)n1 585147327 FEXBZAXVWNETTM-SNVBAGLBSA-N 291.311 0.383 0 40 CCAB NC1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 19512676 NTJRIKIDGGEIGE-CYBMUJFWSA-N 262.309 0.776 0 40 CCAB in-vitro CS(=O)(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1 225783867 NZCLUWLJPNZHDP-UHFFFAOYSA-N 297.311 0.151 0 40 CCAB COc1cc2[nH]c(=S)n(N)c(=N)c2cc1OC 100330334 WKZOBVRJSLYOFT-UHFFFAOYSA-N 252.299 0.909 0 40 CCAB CNC(=O)NC(=O)CN1CCCc2cccc(OC)c21 40504987 NVKOJMMMWYMNBD-UHFFFAOYSA-N 277.324 0.903 0 40 CCAB O=C(NCc1ccc(C(=O)O)cc1)NC[C@@H]1COCCO1 40604970 OBHLTWFXIKYROF-GFCCVEGCSA-N 294.307 0.599 0 40 CCAB O=C(Nn1cnc2ccccc2c1=O)C1CCOCC1 32819086 DOVWOBPWQJDBPT-UHFFFAOYSA-N 273.292 0.893 0 40 CCAB COc1ccc(CCNC(=O)CN2CCOCC2)cc1 21822348 GWMSQLVMLKTUNX-UHFFFAOYSA-N 278.352 0.686 0 40 CCAB COCCOCC(=O)N1CCO[C@@H]2CCCC[C@H]21 46487006 BHLKQYSUFCZYCA-VXGBXAGGSA-N 257.330 0.819 0 40 CCAB Cn1ncc(Br)c1[C@H]1N[C@H](C(=O)O)CS1 2784768 LTVOQAMEINQNNA-FSPLSTOPSA-N 292.158 0.971 0 40 CCAB Cn1ncc(NC(=O)c2ccnn2C(F)F)c1C(N)=O 2770852 NQVSYHFPWJGVTG-UHFFFAOYSA-N 284.226 0.363 0 40 CCAB Cc1cc2ccccc2n1CC(=O)N(C)CC(N)=O 46979055 IIZKUQDMXGLPEO-UHFFFAOYSA-N 259.309 0.893 0 40 CCAB O=C(O)c1cccc(-n2cnc3c(=O)[nH]cnc32)c1 4822312 JYMWUEJHPBABMA-UHFFFAOYSA-N 256.221 0.807 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)c2ccc(O)nn2)C1 22693300 WTJSYMZYXMLVTR-LLVKDONJSA-N 294.355 0.269 0 40 CCAB CC1(C)OC[C@H]([C@@H](O)[C@H]2OC(C)(C)O[C@H]2CO)O1 4933644 CKMMCZAVXJINCZ-JLIMGVALSA-N 262.302 0.011 0 40 CCAB C[C@@H](NCCCN(C)C)C(=O)NCc1ccco1 4969399 XFPCWFNVCHLWNJ-LLVKDONJSA-N 253.346 0.826 0 40 CCAB COC(=O)[C@@H](C)N1CCN(Cc2ccccn2)CC1 54187662 TVDSXYNEHFRGAW-GFCCVEGCSA-N 263.341 0.761 0 40 CCAB O=S(=O)(NCCN1CCOCC1)c1cccs1 23224604 RZOHDSYFQCBCAY-UHFFFAOYSA-N 276.383 0.359 0 40 CCAB CN([C@@H]1CCNC1)S(=O)(=O)c1ccccc1F 37539397 WSQDYKNVKKFPNJ-SECBINFHSA-N 258.318 0.808 0 40 CCAB COc1cc(C)c(S(=O)(=O)N[C@@H](C)C(N)=O)cc1C 55214478 QMICUTBHWVJPRI-VIFPVBQESA-N 286.353 0.464 0 40 CCAB CCCNC(=O)CN1CCN(C(=O)NCC2CC2)CC1 25086302 ABMHKIQDOHOUFC-UHFFFAOYSA-N 282.388 0.250 0 40 CCAB COc1ccc([C@]2(C)NC(=O)NC2=O)cc1OC 3268259 JXEXQYITISXIQL-LBPRGKRZSA-N 250.254 0.758 0 40 CCAB CC(C)CCNC(=O)CN(C)CC(=O)NC1CC1 58064352 VPHAFDNBKMVPDC-UHFFFAOYSA-N 255.362 0.359 0 40 CCAB CC(=O)N[C@@]1(C(F)(F)F)NC(=O)N(CC(C)C)C1=O 3622809 DSNMOTGTZWRBEU-SECBINFHSA-N 281.234 0.589 0 40 CCAB Cc1noc(CN2CCC[C@@H](N3CCNC3=O)C2)n1 49442159 IUIFFPWIPVKFAW-SNVBAGLBSA-N 265.317 0.368 0 40 CCAB C[C@@H]1CN(CC(=O)N2CCNC(=O)C2)c2ccccc21 71912943 YASIIYNRUQJEEZ-LLVKDONJSA-N 273.336 0.569 0 40 CCAB O=C(O)[C@@H]1CCCCN1C(=O)c1ccc(=O)[nH]c1 19439423 AZIAKBGUAOYQSS-VIFPVBQESA-N 250.254 0.454 0 40 CCAB O=C(Cc1cccc(F)c1)NCCNC(=O)NC1CC1 65589950 LOWVYYDJJKCKFP-UHFFFAOYSA-N 279.315 0.946 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)NN2CCOCC2)c1C 14241069 GZKQBIGDBHCZSU-UHFFFAOYSA-N 295.339 0.785 0 40 CCAB COc1cc([C@H](CN)CC(=O)O)c(OC)c2c1OCO2 66091318 LNYUAJWFOREPCG-ZETCQYMHSA-N 283.280 0.950 0 40 CCAB COc1ccc(CNC(=O)CCNC(C)=O)cc1 15014051 HTKXANBQBGEMRO-UHFFFAOYSA-N 250.298 0.838 0 40 CCAB Cc1cc2c(cc1S(=O)(=O)NC1CC1)OCC(=O)N2 20761947 HYTXCLAWPDHTTA-UHFFFAOYSA-N 282.321 0.767 0 40 CCAB c1ccc(-n2nnnc2CN2CC(n3cccn3)C2)cc1 69616318 UNLQHYOAGZECMX-UHFFFAOYSA-N 281.323 0.916 0 40 CCAB O=C(NCC[S@@](=O)c1ccccc1)c1ccc[nH]c1=O 71893207 GTKHCUYGIJGTQP-FQEVSTJZSA-N 290.344 0.913 0 40 CCAB CN(C)C[C@@H]1CN(c2ncnc3c2CCC3)CCO1 72276587 QOIWETWSYMLWDT-LLVKDONJSA-N 262.357 0.732 0 40 CCAB c1cc(CCN2CCO[C@H](Cn3cncn3)C2)ccn1 72267551 UACBNUWVVFWQEL-AWEZNQCLSA-N 273.340 0.617 0 40 CCAB C[C@H](O)CNC(=O)C1=NN(Cc2ccccc2)C(=O)CC1 97391883 RERBJFMJAQXYAS-NSHDSACASA-N 289.335 0.662 0 40 CCAB CCC(=O)N1CC[C@H](N[C@@H](CC)C(N)=O)[C@@H](CC)C1 84736209 XUZCYZWUDGZCRO-SRVKXCTJSA-N 269.389 0.877 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCC=C(F)C1 95996659 UGVOTCZMZGJSHH-SECBINFHSA-N 262.306 0.442 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)[C@@H]3CCOC3)CCO2)n1 89289714 BOFIUVVJISQFJQ-ZJUUUORDSA-N 280.328 0.304 0 40 CCAB CN(C)CCNS(=O)(=O)c1cccc2nonc12 32579195 KIHPJMWCTSIBKW-UHFFFAOYSA-N 270.314 0.063 0 40 CCAB Cn1cc(C[C@@H]2NCC[C@H]2N2CCOCC2)cn1 306128961 HPKLGPDVNOSKJY-QWHCGFSZSA-N 250.346 0.025 0 40 CCAB C[C@H]1C[C@@H](C)CN(Cc2c(N)n(C)c(=O)[nH]c2=O)C1 219780035 LJHHJBJMLXLOSN-DTORHVGOSA-N 266.345 0.134 0 40 CCAB Cc1c(C(=O)NC[C@H]2CN(CC(C)C)CCO2)cnn1C 32269544 BARXVKOLGDJJJR-ZDUSSCGKSA-N 294.399 0.815 0 40 CCAB CNC(=O)c1cccc([C@@H]2CNCCN2C(C)=O)c1 72344378 WFRHBOHVKODODC-ZDUSSCGKSA-N 261.325 0.539 0 40 CCAB O=C1O[C@@H]2C[C@H]1N(C(=O)c1ccc3nsnc3c1)C2 75162468 ZLLLGLCZJSRTOK-GMSGAONNSA-N 275.289 0.831 0 40 CCAB c1cnc(N2CCN(c3ncnc4nccnc34)CC2)cn1 222286098 KPYBUNHTAVJLPJ-UHFFFAOYSA-N 294.322 0.536 0 40 CCAB Nc1nccnc1C(=O)NC[C@H]1Cc2ccccc2O1 48300360 VPJCVCOKYSJGHD-SNVBAGLBSA-N 270.292 0.792 0 40 CCAB O=C(NCc1ccc(CO)o1)[C@H]1CCc2[nH]cnc2C1 225513516 MHPGPUMFCHOBFK-VIFPVBQESA-N 275.308 0.916 0 40 CCAB CCCS(=O)(=O)NCCNc1ccc(C)nn1 224139588 QILDEUPPTYFRNY-UHFFFAOYSA-N 258.347 0.526 0 40 CCAB COCC(=O)N1Cc2nccn2C[C@@H](CN2CCCC2)C1 97954779 GXPXGMHHNGAYBC-CYBMUJFWSA-N 292.383 0.584 0 40 CCAB O=C(c1cnc2n1CCN([C@H]1CCOC1)C2)N1CCCC1 96198678 CQBHPKRYCOAJPQ-LBPRGKRZSA-N 290.367 0.724 0 40 CCAB CN1CCC2(CC1)CO[C@H](COCC(=O)N(C)C)C2 96105953 HNPMPIJLDQAZPZ-LBPRGKRZSA-N 270.373 0.592 0 40 CCAB CN1CCc2ncc(CNC(=O)c3nccn3C)n2CC1 96197084 DNJKBMQSMURYDB-UHFFFAOYSA-N 288.355 0.035 0 40 CCAB CC(C)(C)OC(=O)N1CCn2nnc(CO)c2C1 91304203 MOOGNSHJRNFGGF-UHFFFAOYSA-N 254.290 0.521 0 40 CCAB CN(C)C(=O)[C@H]1C[C@]2(CCCN(c3ncccn3)C2)CO1 96224837 GDSCWOCXRYVQCD-DOMZBBRYSA-N 290.367 0.940 0 40 CCAB Nc1cccc([C@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 257278593 OCWBIFOKLRXYAV-LLVKDONJSA-N 273.296 0.601 0 40 CCAB CS(=O)(=O)NCc1ccnc([C@H]2CCCOC2)n1 257253674 JZUQFCNQAPICPO-VIFPVBQESA-N 271.342 0.420 0 40 CCAB C[C@]1(C(=O)Nc2cccnc2)CN(S(C)(=O)=O)CCO1 257258496 KUHCIJCSQZRNBW-GFCCVEGCSA-N 299.352 0.071 0 40 CCAB Cc1cn[nH]c1C[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 257202116 AKNQJKUIULDNQV-NSHDSACASA-N 286.401 0.779 0 40 CCAB CCN(C(=O)/C=C/c1cccnc1)[C@@H]1COC[C@@H](O)[C@H]1O 585286070 ITTNJDZBDBUHMJ-XTDZIZDXSA-N 292.335 0.064 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccc(C)cn1 585287694 BBBZWNAWHMTLDC-MCIONIFRSA-N 294.351 0.891 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] 48573314 WMLIDRBJHFTYAH-SCZZXKLOSA-N 253.258 0.915 0 40 CCAB c1cc(-c2nnc3ccc(N4CCCNCC4)nn23)ccn1 1776008436 FGBNZSBOXBNFHL-UHFFFAOYSA-N 295.350 0.986 0 40 CCAB C[C@@H]1CN([C@H](C)CNC(=O)c2nccnc2N)C[C@@H](C)O1 106056215 OKNRNSJGURZOEF-GMTAPVOTSA-N 293.371 0.286 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1ccc(CN(C)C)cc1 195553974 CYJAYUPXPVKMLC-KGLIPLIRSA-N 277.368 0.465 0 40 CCAB CNC(=O)NC(=O)COC(=O)CCc1ccccc1 5367751 YTKXVEVFKDBVOX-UHFFFAOYSA-N 264.281 0.618 0 40 CCAB CN1CCN(C(=O)N2CC[C@H](Oc3ncccn3)C2)CC1 575608310 XRXMWFICUDFADW-LBPRGKRZSA-N 291.355 0.297 0 40 CCAB Cc1noc(CN2CCO[C@H](C(=O)N3CCCCC3)C2)n1 1888910399 ZBTIFNMYNLNZET-LBPRGKRZSA-N 294.355 0.591 0 40 CCAB C[C@H]1CN(CC(=O)Nc2sccc2C(N)=O)CCO1 22357567 FGPPOEVPFYKLPY-QMMMGPOBSA-N 283.353 0.506 0 40 CCAB C[C@H]1CN(CC(=O)Nc2sccc2C(N)=O)[C@@H](C)CO1 27641204 CFWWIRCAKPAFTA-IUCAKERBSA-N 297.380 0.895 0 40 CCAB CC(C)CCNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1 5352245 PLKPRWWMGFFTOG-LBPRGKRZSA-N 298.383 0.951 0 40 CCAB COc1ccc(-c2cnnn2-c2nonc2N)cc1 8492843 FJDLDSKRKGERRN-UHFFFAOYSA-N 258.241 0.908 0 40 CCAB COc1nc(NCC(C)C)nc(Oc2ccc(=O)[nH]n2)n1 9556685 GTZHYQWYMFCKKB-UHFFFAOYSA-N 292.299 0.824 0 40 CCAB COC(=O)c1ccc(CNC(=O)/C=C\C(=O)O)cc1 100650249 FITVIIMKYDURQV-SREVYHEPSA-N 263.249 0.730 0 40 CCAB CN1N=C(C(=O)NC[C@@H]2CCN(C3CC3)C2)CCC1=O 40522678 LXSDSKUYKWLJOY-JTQLQIEISA-N 278.356 0.195 0 40 CCAB Cc1occc1C(=O)NN1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 101553391 IXLCLBNAMNDOBU-NAKRPEOUSA-N 290.275 0.395 0 40 CCAB O=C(Cn1cnnn1)N[C@H](c1ccccc1)c1ccccn1 70749062 WJACZDMRAJTRDB-OAHLLOKOSA-N 294.318 0.974 0 40 CCAB O=C(Cc1cccs1)N[C@H]1CCS(=O)(=O)C1 41528555 ICTRYLUVHJOWON-QMMMGPOBSA-N 259.352 0.594 0 40 CCAB Cc1ccc(CN(C)C(=O)CN2C(=O)CN(C)C2=O)s1 76226532 FVBUMOXSAZXKBU-UHFFFAOYSA-N 295.364 0.909 0 40 CCAB COc1ccccc1OCC(=O)NCCC(=O)O 1792732 SDGMODMQQQXDLQ-UHFFFAOYSA-N 253.254 0.665 0 40 CCAB Nc1nnnn1CCOc1nonc1-c1ccccc1 3156109 KUOUGWXSRPLAOB-UHFFFAOYSA-N 273.256 0.384 0 40 CCAB COCCNS(=O)(=O)c1cc(C(N)=O)sc1C 6679951 FZMXSLXZTJFOEG-UHFFFAOYSA-N 278.355 0.080 0 40 CCAB CN(C[C@@H]1COCCO1)C(=O)c1cc(C2CC2)[nH]n1 19226022 PUTGNGKSQYRSJS-SNVBAGLBSA-N 265.313 0.775 0 40 CCAB C[C@@H](CC(=O)O)NC(=O)CCN1CCSC1=O 37457820 KDRAAKMTGGEJGE-ZETCQYMHSA-N 260.315 0.525 0 40 CCAB C[C@@H]1[C@@H](NC(=O)Cn2ccc(=O)n(C)c2=O)CCC[C@H]1C 106062280 MBXDEHKDVBGVRQ-WOPDTQHZSA-N 293.367 0.488 0 40 CCAB CCO[C@H]1C[C@H](O)C12CCN(c1nccn(C)c1=O)CC2 95403269 SYEWJKRGDQARMR-RYUDHWBXSA-N 293.367 0.537 0 40 CCAB CCCC[C@@H](NC(=O)c1nc2nccc(C)n2n1)C(=O)O 35410186 YTCYJILUWQMJGN-SECBINFHSA-N 291.311 0.806 0 40 CCAB COc1ccnc(N2CCN([C@@H]3CN(C)C[C@@H]3C)CC2)n1 108461614 AWFVNQWEHNYLOI-QWHCGFSZSA-N 291.399 0.557 0 40 CCAB CCONC(=O)CCN1C(=O)COc2ccccc21 44891610 NBXHUFWWTNPKBJ-UHFFFAOYSA-N 264.281 0.870 0 40 CCAB CC(C)CCC(=O)N[C@@H](C)C(=O)N1CCOCC1 58209364 GPZGFHXNFHGQPU-NSHDSACASA-N 256.346 0.786 0 40 CCAB O=C(NC[C@H](O)CN1CCCC1=O)Nc1cccc(F)c1 58244590 OBULLMBMYGEEST-LBPRGKRZSA-N 295.314 0.931 0 40 CCAB Cc1cccc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)n1 29199637 VBQAEXOJDYRBNW-NSHDSACASA-N 297.380 0.544 0 40 CCAB O=C(CC[C@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1 46174124 FLQPQJGZRBWBCD-NXEZZACHSA-N 261.343 0.249 0 40 CCAB CCOc1ccc(CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 12884173 FSCFZDMVWQEMTD-LBPRGKRZSA-N 297.376 0.931 0 40 CCAB O[C@H](CNCCn1cccn1)c1ccc2c(c1)OCCO2 49076326 NHCUWMOIKDPQDX-CYBMUJFWSA-N 289.335 0.978 0 40 CCAB CC(C)n1nnnc1CN(C)C1(C(N)=O)CCCC1 93212644 CXXZCXWJRICECP-UHFFFAOYSA-N 266.349 0.484 0 40 CCAB CC(C)CNC(=O)COc1ccccc1C(N)=O 4550274 ANKUSRKBXNMUBR-UHFFFAOYSA-N 250.298 0.937 0 40 CCAB NC[P@@](=O)(O)[C@H]1Cc2ccccc2[C@@H]1C(=O)O 5477781 TVSBYGLGUHPQCV-UWVGGRQHSA-N 255.210 0.966 0 40 CCAB CCCCN1C(=O)NC(=O)/C(=C(/C)NCCCO)C1=O 6564530 WTQKITSWCZMLML-MDZDMXLPSA-N 283.328 0.111 0 40 CCAB O=C(/C=c1\sc2n(c1=O)CCCN=2)Nc1ccccc1 4704102 YQLDAQXTIUWOCK-LUAWRHEFSA-N 287.344 0.352 0 40 CCAB Nc1nc(SCC(=O)Nc2cccc(C(=O)O)c2)n[nH]1 6882613 KGBLPDCYEHEXND-UHFFFAOYSA-N 293.308 0.816 0 40 CCAB COc1ccc(NC(=O)CN2CCCC[C@@H]2C(N)=O)cc1 9336936 WRGYTJSOJFKGHP-CYBMUJFWSA-N 291.351 0.974 0 40 CCAB CC(C)NC(=O)CNC(=O)CCNC(=O)c1ccccc1 9336775 FLZQBNWFPKDVHC-UHFFFAOYSA-N 291.351 0.447 0 40 CCAB CCN1CCN(C(=O)CCCc2cn[nH]c2)[C@H](C)C1=O 67713676 MRFRCCACFSTSJV-LLVKDONJSA-N 278.356 0.812 0 40 CCAB CNS(=O)(=O)[C@H]1CCN(Cc2ccc(OC)cc2)C1 92068380 ABKUPIKTOADMGB-ZDUSSCGKSA-N 284.381 0.819 0 40 CCAB C[C@]1(c2ccccc2)NC(=O)N(CCC(N)=O)C1=O 8747762 SKURXORWTFRHFJ-CYBMUJFWSA-N 261.281 0.329 0 40 CCAB COC(=O)[C@@H](CNS(=O)(=O)N(C)C(C)C)CC(C)C 71924113 CJRVGYSKJHMTOG-LLVKDONJSA-N 294.417 0.996 0 40 CCAB CC[C@@H](O)CN1CCN(C[C@@H]2CCCCN2C)CC1 71909515 JQHOFQDMKZKVLL-LSDHHAIUSA-N 269.433 0.859 0 40 CCAB Cc1nnnn1CC(=O)NCCCOc1ccccc1F 95412984 WGOIKWMCLBUQPK-UHFFFAOYSA-N 293.302 0.706 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)c1cccc2c1OCCO2 88374037 SDMAWKZROOYPDV-JTQLQIEISA-N 293.275 0.383 0 40 CCAB COCC1(CN)C[C@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@@H]2C1 217452392 LBJYEWVUWWONEY-ZNSHCXBVSA-N 259.371 0.279 0 40 CCAB CC(=O)N1CCN(C(=O)CN(C(C)C)C2CCC2)CC1 72685689 HVCMMHLMNPLZQG-UHFFFAOYSA-N 281.400 0.940 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)o1 31549023 KSYUPUPNBNQTNQ-UHFFFAOYSA-N 281.293 0.835 0 40 CCAB CCOC(=O)[C@]1(C)CC(c2cnc(NC)nc2)=NO1 226083437 XAYLUVRQBZCYAP-LBPRGKRZSA-N 264.285 0.965 0 40 CCAB C[C@@]1(c2nc(Cn3cncn3)no2)C[C@H]2CC[C@H]1O2 329696172 XVBLTXFZQJVLBG-KBVBSXBZSA-N 261.285 0.918 0 40 CCAB COc1cc(OC)nc(NC(=S)NC2CC2)n1 226002560 ZUAQFPDTLNFDDK-UHFFFAOYSA-N 254.315 0.943 0 40 CCAB Cc1cc2n(CCNC(=O)N3CCNC3=O)ccn2n1 225579831 FXTJGNWHYNNJCO-UHFFFAOYSA-N 276.300 0.179 0 40 CCAB CCNC(=O)c1ccc(N2CCC[C@H](OC)C2)nn1 91688702 KOMJCBWSRIZZDC-JTQLQIEISA-N 264.329 0.842 0 40 CCAB CC1CCN(C[C@@H]2OC[C@H](NC(=O)C3CCC3)[C@H]2O)CC1 514289625 XCMJQZLXSDOJKA-SOUVJXGZSA-N 296.411 0.763 0 40 CCAB biogenic,in-vitro CN1CCO[C@]2(COCCN(C(=O)c3cccnc3)C2)C1 96228931 ADGNRRMZJAXDGL-OAHLLOKOSA-N 291.351 0.255 0 40 CCAB O=C([C@@H]1[C@@H]2C[C@H]1N(C(=O)c1ccco1)C2)N1CCOCC1 96252200 KIOGZMHGGSDUJA-NQBHXWOUSA-N 290.319 0.599 0 40 CCAB Cn1cc(N2C[C@]3(CCN(C(=O)C4CC4)C3)CC2=O)cn1 96239306 MTMJBPZGOJNQAQ-OAHLLOKOSA-N 288.351 0.786 0 40 CCAB CN(C)Cc1ccc(CNC(=O)[C@@]2(C)CNCCO2)cc1 257292882 QNINMQCGTWPZJX-MRXNPFEDSA-N 291.395 0.743 0 40 CCAB COc1ccc(CN2CCO[C@](C)(C(N)=O)C2)c(F)c1 257207236 BGYVDXIPOMSJQO-AWEZNQCLSA-N 282.315 0.911 0 40 CCAB CN(C(=O)c1cnco1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257258176 KSRQGHLEMABVGC-NQBHXWOUSA-N 279.340 0.734 0 40 CCAB Cc1nccc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)n1 257201523 AHYZSYAFNZMHIP-JSGCOSHPSA-N 277.324 0.541 0 40 CCAB COc1cccc(CC(=O)N2CC[C@@](O)(CN(C)C)C2)c1 257210862 BWLPBUOOCWBONX-MRXNPFEDSA-N 292.379 0.763 0 40 CCAB Cn1nccc1C(=O)N1CCO[C@@H](c2cnccn2)C1 257341043 ZIPQMGQTQAOCIX-GFCCVEGCSA-N 273.296 0.424 0 40 CCAB O=C(OCc1ccccc1)N1CCOS1(=O)=O 584599430 JJRUJESEFSYUEZ-UHFFFAOYSA-N 257.267 0.900 0 40 CCAB C[C@@H](NC(=O)c1cnc2n(c1=O)CCS2)C1CC1 32768844 FSWRZNCMNZIOQR-SSDOTTSWSA-N 265.338 0.877 0 40 CCAB Cc1ccc(O)cc1B(O)OC(C)(C)C(C)(C)O 169994336 INOMOWXRKGVQKH-UHFFFAOYSA-N 252.119 0.954 0 40 CCAB O=C(C[C@H]1CNCCO1)N1CCc2ccccc2C1 91299055 YAHSVBSGSOJCLF-AWEZNQCLSA-N 260.337 0.950 0 40 CCAB CCn1nc(C(=O)NCc2ccccn2)ccc1=O 11780876 MULWBUUTJFYTBE-UHFFFAOYSA-N 258.281 0.588 0 40 CCAB COCCn1c(=O)n(CC(=O)NC2CC2)c2cccnc21 12222535 PFZJYXPBTKPBGP-UHFFFAOYSA-N 290.323 0.123 0 40 CCAB COC[C@H](C)NC(=O)Cc1c(C)nc(C)[nH]c1=O 19937522 FGNKWSLUIQMPGN-ZETCQYMHSA-N 253.302 0.080 0 40 CCAB COc1cccc(C(=O)NC[C@]2(O)CCOC2)c1OC 229687132 RXWCSJCEJCANJT-CQSZACIVSA-N 281.308 0.585 0 40 CCAB O=C(O[C@@H]1C[C@@H]2N[C@H](C1)[C@H]1O[C@@H]21)[C@@H](CO)c1ccccc1 238775119 MOYZEMOPQDTDHA-UJOWSUJOSA-N 289.331 0.576 0 40 CCAB biogenic Cc1cc(O[C@H]2CCN(S(C)(=O)=O)C2)nc(C)n1 585147500 XMSOSVFSKJIOPH-JTQLQIEISA-N 271.342 0.506 0 40 CCAB CN(C)c1ccc(CNC(=O)c2nccnc2N)cn1 36392891 SVNKTYQNCKKILC-UHFFFAOYSA-N 272.312 0.450 0 40 CCAB Cc1cccc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)n1 257253241 JYCGUFITGKGGTQ-NWDGAFQWSA-N 275.308 0.120 0 40 CCAB CCCNC(=O)CSc1ncnc2c1nnn2C 13531899 PETPQFPMZCCSCX-UHFFFAOYSA-N 266.330 0.377 0 40 CCAB CC1(C)OC[C@@H]2O[C@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@H]2O1 100091678 FWCBATIDXGJRMF-ZNWBZCOPSA-N 274.269 0.469 0 40 CCAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccn2)C1 40496281 ASTBMQMSKKOBRU-JTQLQIEISA-N 283.353 0.692 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(C2CC2)[nH]n1 40497460 MICHKJJXNFYUOU-MRVPVSSYSA-N 269.326 0.204 0 40 CCAB NC1=NC(=O)C2(COC(c3cccnc3)OC2)S1 248961 UWWGZGFIVKNSPJ-UHFFFAOYSA-N 265.294 0.454 0 40 CCAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1)NC(=O)N2 20728152 YWBVMJUWANWVCM-SNVBAGLBSA-N 286.291 0.309 0 40 CCAB C[C@H](C(=O)N1CCCC1)N1CCC(N2CCNC2=O)CC1 52215990 CWRJKTVWMIIQQW-GFCCVEGCSA-N 294.399 0.487 0 40 CCAB O[C@@]1(CN2CCN(c3ccccc3)CC2)CCNC1 72344056 GKDMOBMZXULALX-HNNXBMFYSA-N 261.369 0.533 0 40 CCAB Cc1nn(-c2ccccc2)nc1C(=O)N(C)CC(N)=O 46979575 DYKBGZCUOHOWBG-UHFFFAOYSA-N 273.296 0.133 0 40 CCAB C[C@]1(O)CC2=C(COC2=O)[C@H](O)[C@@H]2C[C@@](C)(CO)C[C@H]21 6067369 DBKIEMOKQWYZOA-SYZWTGEBSA-N 282.336 0.380 0 40 CCAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1 7309331 WQXGWZJEMAACPT-UHFFFAOYSA-N 286.353 0.404 0 40 CCAB CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1nnn[nH]1 96231331 VASCWELXVYGHFA-UHFFFAOYSA-N 299.294 0.752 0 40 CCAB CCOCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C 12378321 HQOZEKCTDNUKPB-UHFFFAOYSA-N 298.368 0.572 0 40 CCAB COCCN1CCN(c2cc(C)nc(N)n2)CC1 34218907 XCERTFSJEREQQP-UHFFFAOYSA-N 251.334 0.136 0 40 CCAB C[C@H](OCC(F)(F)F)C(=O)NCCNc1cnccn1 43034051 BYWFLMYVRQTHSY-QMMMGPOBSA-N 292.261 0.972 0 40 CCAB CC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 12484831 XQOBRLCJCNRLRD-UHFFFAOYSA-N 260.301 0.032 0 40 CCAB COC(=O)[C@@H](CN1CCOCC1)[C@@H](O)c1ccncc1 12540319 WWVVZNAHAXGPQW-STQMWFEESA-N 280.324 0.236 0 40 CCAB C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCO[C@H](C)C1 25837826 GHSRHQFLFNCMEQ-BDAKNGLRSA-N 266.349 0.302 0 40 CCAB O=C(CN1CSCC1=O)NCCSC(F)(F)F 57780810 DVAXDUICEYKOSI-UHFFFAOYSA-N 288.316 0.889 0 40 CCAB CC(=O)NC(=S)Nc1ccc(O)c(C(=O)O)c1 20151226 FGWJCSOLXNVADK-UHFFFAOYSA-N 254.267 0.923 0 40 CCAB O=C(O)[C@@H]1CC2(OCCO2)[C@H]2CC[C@@H]3C[C@]21C(=O)O3 104208195 IJRZBQUJTVNAGY-JDVQERKKSA-N 268.265 0.546 0 40 CCAB O=C1CN(C(=O)/C=C/c2c(F)cccc2F)CCN1 44959560 TYPRFILIMFVEPA-SNAWJCMRSA-N 266.247 0.936 0 40 CCAB Cc1nc2n(n1)[C@H](c1ccncc1)C=C(C(=O)O)N2 102334119 AGXYHCMYHXJIQN-JTQLQIEISA-N 257.253 0.965 0 40 CCAB Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1 12733001 ZURMXBHLKCLKBP-UHFFFAOYSA-N 293.308 0.846 0 40 CCAB CONC(=O)C1CCN(C(=O)N2CCCC2)CC1 58953085 ZGJRIFNLOVRMQZ-UHFFFAOYSA-N 255.318 0.592 0 40 CCAB Cc1cc(NC(=O)N[C@@H](C)CN2CCOCC2)n(C)n1 45975334 FKMLXKXAEWGDLO-NSHDSACASA-N 281.360 0.571 0 40 CCAB C[C@H]1C[C@@H](N2CCN(c3ncccn3)CC2)C(=O)O1 48425097 CSIUNOHROGTQBQ-WDEREUQCSA-N 262.313 0.303 0 40 CCAB C[C@H]1CN(C(=O)c2ccc3c(c2)OCC(=O)N3)CCO1 13017736 WIWZLVAVTBSJQM-VIFPVBQESA-N 276.292 0.878 0 40 CCAB Cc1c(CC(=O)NCCCO)c(=O)oc2cc(O)ccc12 4084659 YPAPKEXLCOWWPX-UHFFFAOYSA-N 291.303 0.848 0 40 CCAB biogenic O=C(Cc1cccc(F)c1)N[C@@H]1CCCNC1=O 49497851 INKQOAAVNAECDQ-LLVKDONJSA-N 250.273 0.763 0 40 CCAB CN(C)S(=O)(=O)N1CCC(CCC(=O)O)CC1 49855796 FHHOVTVDUCDDRT-UHFFFAOYSA-N 264.347 0.370 0 40 CCAB CCN1CCc2ncnc(N(C)C[C@@H](C)O)c2C1 65517566 QMVKZXIHEQKJNV-SNVBAGLBSA-N 250.346 0.672 0 40 CCAB C[C@@H](NC(=O)NCCCn1cncn1)[C@H]1CCCO1 65587106 ZXRKULHMPLSHOM-GHMZBOCLSA-N 267.333 0.535 0 40 CCAB O=C(COC(=O)c1cnccn1)NC(=O)c1ccccc1 5469648 REBJWLSYOOCSRK-UHFFFAOYSA-N 285.259 0.590 0 40 CCAB CC[C@@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O 7425779 BSDBQOFKFYOJEU-SFYZADRCSA-N 295.343 0.015 0 40 CCAB C[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)C1CC1 7764126 GXEGFEQGCYNPED-SECBINFHSA-N 272.308 0.706 0 40 CCAB COc1cc(C(=O)NCCCO)cc(OC)c1OC 19780778 VDWSLPTZPGBWMB-UHFFFAOYSA-N 269.297 0.825 0 40 CCAB CN(Cc1nc2ccccc2s1)C(=O)CNC(N)=O 9315201 AKRHMBRYMFLASI-UHFFFAOYSA-N 278.337 0.923 0 40 CCAB CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 69199883 ZFNFAWSXXIMOBY-CYBMUJFWSA-N 262.265 0.855 0 40 CCAB CC[C@H](CO)NC(=O)N[C@H]1CCN(c2ccccc2)C1=O 69476118 YXLJAYSMNQZJMI-YPMHNXCESA-N 291.351 0.862 0 40 CCAB Cc1nnc2n1CCN([C@H](C(N)=O)c1ccc(F)cc1)C2 69529818 SHCMRRPJNHFSEQ-ZDUSSCGKSA-N 289.314 0.768 0 40 CCAB CCOC(=O)[C@@H]1CCCN(c2nc(N)cc(=O)[nH]2)C1 19820074 RPXHPBJUIRYGOT-MRVPVSSYSA-N 266.301 0.132 0 40 CCAB CCN1CCN(CC(=O)N2CCNC2=O)c2ccccc21 71897342 ZSDAQRFEHSEYJI-UHFFFAOYSA-N 288.351 0.885 0 40 CCAB Cc1ccc(N2CCCN(C(=O)c3cc[nH]n3)CC2)nn1 72279592 CFMZVNIGGLCOBF-UHFFFAOYSA-N 286.339 0.861 0 40 CCAB Cn1cc(NC(=O)CCc2nnc3ccccn3c2=O)cn1 95480092 ZAQOFICLWNGLOJ-UHFFFAOYSA-N 298.306 0.394 0 40 CCAB CC[C@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@H]1N(C)C 89948332 YHEIECBIDZNDOR-WDEREUQCSA-N 267.373 0.311 0 40 CCAB O=C(O)[C@@H]1CCCN1C(=O)Cc1cn2ccccc2n1 37435263 GEGPWYWKKKJRQB-NSHDSACASA-N 273.292 0.952 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(CO)C(=O)O 218440365 FTMADECGCVDSAP-CKYFFXLPSA-N 288.296 0.399 0 40 CCAB COc1cccc(OCc2ncc(CC(=O)O)c(=O)[nH]2)c1 217387709 DAOSEARRYLOIQD-UHFFFAOYSA-N 290.275 0.985 0 40 CCAB CCOC(=O)[C@H]1COCC(=O)N1Cc1ccccc1 32098773 NFRFKIUDOXVXNV-GFCCVEGCSA-N 263.293 0.977 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccccc2)Cc2cn(C)nc21 72345646 OUVSFPJPZXJNCX-CYBMUJFWSA-N 298.346 0.906 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(Cl)cc1F 14198920 KIFOYXWVGDOIFB-UHFFFAOYSA-N 297.673 0.968 0 40 CCAB CC1(C)NC(=O)N(CCS[C@@H]2CCCCNC2=O)C1=O 78555698 ZVWKMEUBCOTJFN-SECBINFHSA-N 299.396 0.719 0 40 CCAB CN(CCN1CCCCC1=O)Cc1cc2n(n1)CCNC2 72148789 FQBMJKBPXZGURI-UHFFFAOYSA-N 291.399 0.431 0 40 CCAB Cc1cc(=O)[nH]c(C2CN(C(=O)c3ccn(C)n3)C2)n1 72385779 IPUUNCKEBIJASA-UHFFFAOYSA-N 273.296 0.051 0 40 CCAB Cc1cccnc1NC(=O)C1CN(S(C)(=O)=O)C1 70817655 OZTBCVPYMQBTOM-UHFFFAOYSA-N 269.326 0.220 0 40 CCAB COC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2)c1 72366057 UFFSFKCRXYFDMO-CYBMUJFWSA-N 262.309 0.966 0 40 CCAB NC(=O)[C@@H]1CC(=O)N(c2ccccc2N2CCOCC2)C1 45958070 LYPBYMIGMZLWKD-LLVKDONJSA-N 289.335 0.361 0 40 CCAB CC[C@@H](N[C@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)OC 192850916 HRPFUNPXYKCMFZ-JGVFFNPUSA-N 282.262 0.691 0 40 CCAB NC[C@H]1CCN(c2ccc(F)c(F)c2)S1(=O)=O 222543917 WEBPMJUSRUYYBS-MRVPVSSYSA-N 262.281 0.832 0 40 CCAB c1csc(CNC[C@H]2Cn3nncc3CO2)n1 96199122 KZGJHGMONYSVOG-VIFPVBQESA-N 251.315 0.423 0 40 CCAB O=C1C[C@H]2[C@H](CCN2S(=O)(=O)Cc2ccccc2)N1 96090686 COBQPTUZQUVLEJ-RYUDHWBXSA-N 280.349 0.479 0 40 CCAB Clc1ncc2cnn(CCN3CCOCC3)c2n1 95097381 IJQHWYYYBKLMBS-UHFFFAOYSA-N 267.720 0.812 0 40 CCAB CCOCC(=O)N1CCn2c(COC)cnc2[C@@H]1C 96109586 KYMXWDXBUIIFJF-JTQLQIEISA-N 267.329 0.969 0 40 CCAB CNC(=O)c1cnc2n1CCN(C(=O)CC(C)C)C2 96198638 QJLBBJLLXVTOGN-UHFFFAOYSA-N 264.329 0.631 0 40 CCAB Cn1nc(Cn2ccnc2)c2c1CN([C@@H]1CCOC1)C2 96259111 JAKXIVVQPXCLIF-LLVKDONJSA-N 273.340 0.769 0 40 CCAB COC(=O)[C@@H](O)C1CCN(CCN2CCCCC2)CC1 95432446 YWVHCHXLRQHGAQ-AWEZNQCLSA-N 284.400 0.718 0 40 CCAB COCCN1CC[C@@]12CCN(C(=O)c1nccn1C)C2 96075968 VEOYDHOTZJJSCP-CQSZACIVSA-N 278.356 0.357 0 40 CCAB CCS[C@H]1CC[C@H](N(C)C(=O)Cn2cnnn2)C1 96432303 RCEJITFSVCLFKQ-UWVGGRQHSA-N 269.374 0.806 0 40 CCAB Cc1nnc(NC(=O)CCc2ccc(=O)n(C)n2)s1 96123954 QTBYRIRVEZMUQB-UHFFFAOYSA-N 279.325 0.512 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)CN 252514110 BHCRJYAUOWTJIT-QJPTWQEYSA-N 272.345 0.382 0 40 CCAB CO[C@H]1CN(C(=O)c2cn(C)cn2)CC[C@@]12CCCO2 257329931 XMBVCXNQIQRUTH-JSGCOSHPSA-N 279.340 0.830 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1CCCN(c2nc(N)n[nH]2)C1 575415088 PAFZXAKMWMXZJN-QMMMGPOBSA-N 282.348 0.880 0 40 CCAB C[C@H](NC(N)=O)C(=O)NCCSC1CCCC1 48934905 QMAAPSYWPJBQDB-QMMMGPOBSA-N 259.375 0.835 0 40 CCAB CC(C)(C)CCS(=O)(=O)N1CCN(CCO)CC1 96427633 SVBMPNMLNSIKDE-UHFFFAOYSA-N 278.418 0.362 0 40 CCAB Cc1ccc(C)c(NC(=O)C(=O)NCCCO)c1 3072927 VINQYNAODDQVCN-UHFFFAOYSA-N 250.298 0.741 0 40 CCAB CN1OC2(CC1=O)CN(C(=O)NCc1ccc(F)cc1)C2 1549161676 JAEPPFRMLOBTBL-UHFFFAOYSA-N 293.298 0.883 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 5251563 NSNVSLXLEUBUKO-UHFFFAOYSA-N 265.313 0.454 0 40 CCAB O=C(O)[C@@H]1Cc2nc[nH]c2[C@@H](c2ccc3c(c2)OCO3)N1 5067421 PIUONSSETPGSLY-JOYOIKCWSA-N 287.275 0.827 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3nccs3)[C@@H]2C1 12175461 OAEKVIRRDOZMIG-PHDIDXHHSA-N 275.380 0.003 0 40 CCAB O=c1n(CN2CCC[C@@H](O)C2)nc2c3ccccc3ncn12 12181774 RCIVDZMOSIIYBI-LLVKDONJSA-N 299.334 0.458 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(C(=O)CCc2nc(C)no2)C1 19745946 ABZQXYDWOHGLCU-AWEZNQCLSA-N 294.355 0.685 0 40 CCAB O=C(/C=C/c1ccccc1Cl)NC[C@@H](O)CO 1601529 NCXSZZDMNXWCGL-BRAIEQGRSA-N 255.701 0.823 0 40 CCAB C[C@H]1CN(C(=O)COC(=O)c2cnccn2)C[C@@H](C)O1 6486516 LAJMIIHRPDDDAI-AOOOYVTPSA-N 279.296 0.269 0 40 CCAB CCOC(=O)C1=C(CO)NC(=O)N[C@H]1c1ccccc1 9862563 GSOVJFDKMGKGEL-LBPRGKRZSA-N 276.292 0.850 0 40 CCAB COc1ccc2[nH]cc(CCNC(=N)NC(=N)N)c2c1 54500 XSLFITOXORFPQW-UHFFFAOYSA-N 274.328 0.726 0 40 CCAB biogenic CC[C@H](CO)NC(=O)C(=O)NCc1ccc(F)cc1 9912107 CYDWVVOOZTUFLY-LLVKDONJSA-N 268.288 0.329 0 40 CCAB CC(=O)OC(C)(C)C(=O)N1CC[C@H](Oc2ncccn2)C1 575611161 VKMAOOJXPQCQMA-NSHDSACASA-N 293.323 0.798 0 40 CCAB Cc1cc(N2CCC(N3CC[C@@H](O)C3)CC2)ncn1 664597014 LZTYINZMLKQTQR-CYBMUJFWSA-N 262.357 0.820 0 40 CCAB Cn1cc(S(=O)(=O)NCc2ccccn2)cn1 40513640 KDMZTRUECBCGQU-UHFFFAOYSA-N 252.299 0.294 0 40 CCAB NC(=O)[C@H]1CC(C(=O)O)=NN1c1ccc(F)cc1 20082199 LHGQLTDUMDUDCU-SECBINFHSA-N 251.217 0.330 0 40 CCAB in-vitro CSc1nc2[nH]c(C)c(CCC(=O)O)c(=O)n2n1 20153774 SRXXIVHGCAQCEX-UHFFFAOYSA-N 268.298 0.465 0 40 CCAB CCN(CC)CCNC(=O)c1ccc(N)cc1N 40293138 WZJYSSVRMWQFSQ-UHFFFAOYSA-N 250.346 0.923 0 40 CCAB CCn1c(=O)[nH]c2cc(C(=O)N3CCCC3)ccc2c1=O 531626 BYOPKZPGQNLYFE-UHFFFAOYSA-N 287.319 0.946 0 40 CCAB CCC(=O)[C@H](C)OC(=O)CN(C)c1cnccn1 61209839 DWLHACSCUAKTCG-VIFPVBQESA-N 251.286 0.824 0 40 CCAB CC(=O)Nc1ccc(CNC(=O)CN2CCOCC2)cc1 22611753 CADPWPYVRMZMSH-UHFFFAOYSA-N 291.351 0.593 0 40 CCAB CCn1nccc1CN(C)C(=O)c1c(C(=O)O)cnn1C 12357946 LYRPZJMDIMTKEE-UHFFFAOYSA-N 291.311 0.607 0 40 CCAB COc1cc(CCC(=O)NS(C)(=O)=O)cc(OC)c1 42279309 DCGMFGFASSTCBT-UHFFFAOYSA-N 287.337 0.712 0 40 CCAB O=Cc1ccccc1S(=O)(=O)N1CCOCC1 12370845 GSDGTTZDQFKUBA-UHFFFAOYSA-N 255.295 0.520 0 40 CCAB COCCOCC(=O)NCc1ccnc(N(C)C)c1 47583463 GZNDDOHJQMXJEZ-UHFFFAOYSA-N 267.329 0.427 0 40 CCAB O=C(NCCN1C(=O)CSC1=O)c1cc(C2CC2)[nH]n1 47693516 LUHBJMZVJZERBJ-UHFFFAOYSA-N 294.336 0.712 0 40 CCAB CCN(CC)C[C@H](CP(=O)(O)O)P(=O)(O)O 3117576 WMSYKJURZITNIY-SSDOTTSWSA-N 275.178 0.052 0 40 CCAB OCCN1CCN(Cc2cn(-c3ccccc3)nn2)CC1 84576704 CKQMLVDOTNRHKC-UHFFFAOYSA-N 287.367 0.377 0 40 CCAB Nc1nccnc1C(=O)NCCCOCc1ccco1 48375300 NJKRKQZGOXDJKR-UHFFFAOYSA-N 276.296 0.989 0 40 CCAB C[C@@H](C(N)=O)N(C)CC(=O)N(C)C1CCCCC1 48573818 AMTBSDKLMNADCA-JTQLQIEISA-N 255.362 0.583 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)c1ccccc1 9155361 XCKZRNYRDAXHFF-UHFFFAOYSA-N 256.327 0.395 0 40 CCAB COc1ncccc1C(=O)NCc1nnc2n1CCC2 65449430 QDPLZEPFHDFMLL-UHFFFAOYSA-N 273.296 0.558 0 40 CCAB C[C@@H](CNC(=O)C(=O)NC1CCCCC1)CN(C)C 4694328 YTPKAWMLGNZALB-NSHDSACASA-N 269.389 0.749 0 40 CCAB CCC(=O)Nc1nonc1-c1nnc(S)n1CC 4770376 GJOQWTWOOPYMFU-UHFFFAOYSA-N 268.302 0.985 0 40 CCAB Cn1cc(C(=O)N2N=CC[C@]2(O)C(F)(F)F)cn1 6828159 HYMNSINAMNORHY-QMMMGPOBSA-N 262.191 0.503 0 40 CCAB CC[C@@H](C(=O)NCCN1CCC(OC)CC1)N(C)C 84718729 BGMNUVSLHVNYJG-ZDUSSCGKSA-N 271.405 0.554 0 40 CCAB CC(C)(C)CNCCCN1CCS(=O)(=O)CC1 95988543 UEYFQNBXDGKRGO-UHFFFAOYSA-N 262.419 0.743 0 40 CCAB O=C(NCc1nnc2ccccn12)NC[C@@H]1CCOC1 89878870 FOQBEKLPHWYIQZ-JTQLQIEISA-N 275.312 0.565 0 40 CCAB CCCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 89960211 JWBUFKYKBYQELZ-RYUDHWBXSA-N 260.403 0.638 0 40 CCAB CCOC[C@@H](O)CN1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 89986670 DNHXUNUXKXUWMP-QWRGUYRKSA-N 296.371 0.085 0 40 CCAB Cn1ccnc(N2CCC[C@H](CC(=O)O)C2)c1=O 61714892 QMOHNVKMOVHHKD-SECBINFHSA-N 251.286 0.471 0 40 CCAB COCCNC(=O)C(=O)NCc1cccc(Cl)c1 408708277 XCVCRAAZEGZRLT-UHFFFAOYSA-N 270.716 0.719 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 218250719 UVJBVJMFMUZMMX-VXGBXAGGSA-N 270.350 0.476 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C(=O)O 218595401 PHVWBXUKFDLYLZ-NGZCFLSTSA-N 273.285 0.118 0 40 CCAB CC(=O)N(C1CC1)[C@@H]1CCCC[C@@H]1NC(=O)CN 79417463 UYGZFZAHCYTKKM-NWDGAFQWSA-N 253.346 0.383 0 40 CCAB Cn1cc(C(=O)N2CCO[C@@H](c3cc[nH]n3)C2)cn1 72386008 QEAYBWLGMKITBC-LLVKDONJSA-N 261.285 0.357 0 40 CCAB CCCC(=O)N(CCC(=O)OC)[C@@H]1CCS(=O)(=O)C1 32641449 XKRDRLIJWIRGLL-SNVBAGLBSA-N 291.369 0.365 0 40 CCAB COC[C@@]1(N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O 218416284 YTMYGLACTHTXAC-FRRDWIJNSA-N 269.366 0.849 0 40 CCAB CCc1noc([C@H]2CCCCN2C(=O)Cn2cnnn2)n1 46087506 BVDNZCWCUIBGAX-SECBINFHSA-N 291.315 0.372 0 40 CCAB CCS(=O)(=O)N[C@H](C(=O)N1CCCC1)C(C)C 41255891 TXSVXSRGVKIPQA-JTQLQIEISA-N 262.375 0.573 0 40 CCAB Cc1cc(N2CCN(S(C)(=O)=O)CC2)nc(C)n1 40497099 AVARVAFVQGRIRZ-UHFFFAOYSA-N 270.358 0.175 0 40 CCAB O=S(=O)(NC[C@]1(O)CCOC1)c1ccccc1 178984835 RITYKRRSYBEGFY-LLVKDONJSA-N 257.311 0.116 0 40 CCAB CS(=O)(=O)N1C[C@@H](CC(=O)O)Oc2ccccc21 96526946 XKFFSILRDZTZOA-MRVPVSSYSA-N 271.294 0.688 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccc(C)o3)C[C@H]2N1C 96054207 HTUFTKNMVDDBLR-FPMFFAJLSA-N 277.368 0.839 0 40 CCAB Cc1nnn2c1COC[C@@H](CNC(=O)c1cnoc1C)C2 96199325 CBOQKYCGADZKNM-JTQLQIEISA-N 291.311 0.459 0 40 CCAB COCCN1CC[C@H]2OCC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 96066356 OZBBGODAODERSY-HZSPNIEDSA-N 298.383 0.524 0 40 CCAB Cc1ccccc1CNC(=O)C(=O)NCCN(C)C 242911577 GTNUILGJGDUALJ-UHFFFAOYSA-N 263.341 0.289 0 40 CCAB COC[C@]1(CN)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@@H]2C1 242548071 LBJYEWVUWWONEY-KZZRWZIVSA-N 259.371 0.279 0 40 CCAB CC(C)N1CCN(C(=O)c2ccc(F)cc2)[C@H](C(N)=O)C1 257245412 IPIXOHMFKYGJNL-ZDUSSCGKSA-N 293.342 0.846 0 40 CCAB CO[C@]1(COc2ccccc2)CCN(C(=O)CN)C1 585269504 XJXSRCUNUQBTTG-CQSZACIVSA-N 264.325 0.642 0 40 CCAB CC(C)N(C)S(=O)(=O)NCCc1ccccn1 44937142 HMENLKAAQWTHFE-UHFFFAOYSA-N 257.359 0.799 0 40 CCAB c1cnc(OC[C@H]2CCCN(CCn3nccn3)C2)nc1 1775996093 UTFIUKKSMDLMNR-ZDUSSCGKSA-N 288.355 0.859 0 40 CCAB O=C(O)[C@H]1C[C@@H]1C(=O)NCCc1ccc2c(c1)OCCO2 37517466 CMKPIUOPFNLCRX-QWRGUYRKSA-N 291.303 0.837 0 40 CCAB Cn1cc(/C=C/C(=O)N2CCSC[C@@H]2CC(=O)O)cn1 91129579 NDMATLWUYWLXJH-VUDBWIFFSA-N 295.364 0.852 0 40 CCAB COc1ccc(CCC(=O)N(C)Cc2nnn[nH]2)cc1 95313192 FLZPRYJTONWUPS-UHFFFAOYSA-N 275.312 0.800 0 40 CCAB CC1(C)OC[C@H]2O[C@@]3(CO)OC(C)(C)O[C@@H]3[C@H]2O1 4429963 GQXSDDHYUVYJCQ-SREGZZRCSA-N 260.286 0.377 0 40 CCAB in-vitro CCOC(=O)[C@H]1CCCN(c2nnc(C)c(=O)[nH]2)C1 11905872 NYHWGRBRUPRYOR-VIFPVBQESA-N 266.301 0.253 0 40 CCAB c1ccc(C(N2CCNCC2)N2CCNCC2)cc1 19319020 KVUSDLFSXORXJF-UHFFFAOYSA-N 260.385 0.496 0 40 CCAB O=C1NS(=O)(=O)N[C@@H]1c1cccc2ccccc12 169493332 AJMJRRFPYSQERF-LLVKDONJSA-N 262.290 0.845 0 40 CCAB CCOC(=O)[C@@H](C)n1nnc(N2CCCCC2)n1 2565078 QPBNGXZZJBFBDJ-SECBINFHSA-N 253.306 0.788 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2ncnc3c2CCC3)CCO1 1889065325 HBTYOYVJJBFAJN-ZDUSSCGKSA-N 288.351 0.449 0 40 CCAB C[C@@H]1CN(Cc2cc(=O)n3ccsc3n2)CCO1 22514759 FMKWERZPOQLXLF-SECBINFHSA-N 265.338 0.977 0 40 CCAB CCn1nnc(NC(=O)c2cccnc2Cl)n1 558536 ZRUAKNXGWBDFFI-UHFFFAOYSA-N 252.665 0.994 0 40 CCAB COc1cc(OC)c(OC)cc1C[C@@H](N)C(=O)O 3679840 UDNVWGVLPKFPLE-MRVPVSSYSA-N 255.270 0.667 0 40 CCAB CC(=O)c1cccc(NC(=O)CN2C(=O)CCC2=O)c1 4078728 ORFFVHYKVQEOQC-UHFFFAOYSA-N 274.276 0.977 0 40 CCAB O=S1(=O)C[C@H]2N=C3c4ccccc4NC(=S)N3[C@@H]2C1 6898962 OCTZAIKJOJBNJD-NXEZZACHSA-N 293.373 0.625 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)Nc1ccc(Cl)cn1 9909811 RZNJSABGAGYYBN-SSDOTTSWSA-N 271.704 0.825 0 40 CCAB CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](C)O)c1 10017495 RYHGCWXOZLNANE-MRVPVSSYSA-N 279.296 0.081 0 40 CCAB O=C(O)c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2 2055713826 PBFIBWBUKDZFRT-VIFPVBQESA-N 263.297 0.766 0 40 CCAB CC(=O)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1 2055750781 XNNPONSXKQBWJZ-KGLIPLIRSA-N 267.373 0.014 0 40 CCAB O=C(NCCOCCn1cccn1)c1cncc(F)c1 585150436 OBGNAANBHJFZKR-UHFFFAOYSA-N 278.287 0.864 0 40 CCAB CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@@H]1C[C@H](O)CN1 40833721 LHCBSTUXTFXFJA-TUAOUCFPSA-N 292.335 0.008 0 40 CCAB CN(C)CCCNc1c(NCc2ccccn2)c(=O)c1=O 101680320 IUKREKOVWRDREY-UHFFFAOYSA-N 288.351 0.653 0 40 CCAB CN(C)CCCNc1c(NCc2ccncc2)c(=O)c1=O 101674410 BWQRHNPODTZJGG-UHFFFAOYSA-N 288.351 0.653 0 40 CCAB c1ncn(C[C@@H]2CCCN(Cc3nnnn3C3CC3)C2)n1 69628461 AVSSWFBWGCIOPE-LLVKDONJSA-N 288.359 0.512 0 40 CCAB COc1ccc(OC)c(S(=O)(=O)NCCC(=O)O)c1 81697 YDPQEBYKXVDNRX-UHFFFAOYSA-N 289.309 0.457 0 40 CCAB COC(=O)[C@H](NC(=O)CCNC(=O)C1CCCC1)C1CC1 76091511 UPQPRNLNTMSEKM-CYBMUJFWSA-N 296.367 0.751 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCC(C(N)=O)CC2)on1 22000237 NWYISIGTAPCNJX-VIFPVBQESA-N 280.328 0.507 0 40 CCAB O=C(O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 22066547 ZMLAEOWQOQIWJT-JTQLQIEISA-N 281.264 0.369 0 40 CCAB endogenous,in-vitro COc1ccc([C@]2(C(OC)OC)NC(=O)NC2=O)cc1 2044116 SAVVEBXYOJLCSV-ZDUSSCGKSA-N 280.280 0.349 0 40 CCAB COC(=O)C1=NN(C(=O)c2cccnc2)[C@](C)(O)C1 4018070 PGYAIFSHLHDBDL-GFCCVEGCSA-N 263.253 0.165 0 40 CCAB Cc1nnc(O)c2c1[C@H](c1ccco1)n1nnnc1N2 10298564 SKCUVHAEZQIMOW-VIFPVBQESA-N 271.240 0.765 0 40 CCAB CCN(CC(=O)NC(C)C)C(=O)c1ncccc1O 42388370 KCLGCTGPOMFSKZ-UHFFFAOYSA-N 265.313 0.774 0 40 CCAB COCCNC(=O)CSc1nnc(NC2CC2)s1 8038842 VTAVEDPUNRTZNK-UHFFFAOYSA-N 288.398 0.967 0 40 CCAB C[C@H]1CNCCN1S(=O)(=O)c1c[nH]c2ncccc12 54371186 ZMXKPFZLBHHONM-VIFPVBQESA-N 280.353 0.545 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3C4)CC2)N1 57547579 WIYDNGTUWALDAY-VWYCJHECSA-N 291.351 0.623 0 40 CCAB Cn1nc(OCC(=O)N2CCOCC2)cc1C(F)(F)F 1389114 ZPNCOWOERINWRJ-UHFFFAOYSA-N 293.245 0.677 0 40 CCAB Cc1c2c(C(=O)O)cc(=O)[nH]c2nn1CC(F)F 35655603 YUDHBHRZWIWNQW-UHFFFAOYSA-N 257.196 0.996 0 40 CCAB CCN(C)S(=O)(=O)NC(=O)[C@H](C)OCCC(C)C 72305071 LMOVKSKJHFYHHW-JTQLQIEISA-N 280.390 0.750 0 40 CCAB CCN1CCOC(=O)[C@H]1CC(=O)NCCc1ccccc1 54670567 SQDYZRMSUIJYPH-CQSZACIVSA-N 290.363 0.983 0 40 CCAB COCCN(C(=O)C1=NN(C)C(=O)CC1)C1CC1 44955472 WOAGAUXDUJKTFX-UHFFFAOYSA-N 253.302 0.232 0 40 CCAB Cc1ccccc1CC(=O)N[C@@H](C)C(=O)N1CCOCC1 58332142 GKIOGPLISQDXQN-ZDUSSCGKSA-N 290.363 0.901 0 40 CCAB CC(=O)N[C@H](CCNC(=O)OC(C)(C)C)C(=O)O 59633901 ZXOMLJGTABQBQW-MRVPVSSYSA-N 260.290 0.491 0 40 CCAB O=C(COC(=O)c1ccc(O)cc1O)NCC(F)(F)F 3302427 CKBXDQCTASBZRY-UHFFFAOYSA-N 293.197 0.933 0 40 CCAB Cn1cc(C(=O)N2CCN(c3cnccn3)CC2)cn1 48362168 BZNYLQINGLRBTR-UHFFFAOYSA-N 272.312 0.173 0 40 CCAB CCOc1ncccc1C(=O)NC[C@@H]1CCS(=O)(=O)C1 65401486 YUNNMOHGBJJBBS-JTQLQIEISA-N 298.364 0.645 0 40 CCAB O=C(Cn1cccn1)N1CCN(Cc2cccnc2)CC1 65419262 XONHNJCHMCRVBF-UHFFFAOYSA-N 285.351 0.623 0 40 CCAB Cn1cnnc1CNC(=O)c1ccc(-c2ccco2)[nH]c1=O 65552396 JZYQTQLSKPRZFY-UHFFFAOYSA-N 299.290 0.693 0 40 CCAB Cc1ccc(C)c(OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 15281017 AQAJNZVXLKDFPQ-LBPRGKRZSA-N 297.376 0.986 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2CCCCCC2)C[C@@H](C)N1 70076744 XHEBUVRUOSTNTK-TXEJJXNPSA-N 275.418 0.789 0 40 CCAB C[C@H](Nc1ncnc2c1cnn2C)C(=O)N1CCOCC1 69452587 KLXOQTGLKXEDNT-VIFPVBQESA-N 290.327 0.023 0 40 CCAB CN1C(=O)NC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O 71405448 WFYWNZAFKBBGCF-UHFFFAOYSA-N 283.328 0.938 0 40 CCAB CCC(CO)(CO)NC(=O)c1ncc(C(C)(C)C)o1 95410503 DWEKJKLCGSPIBL-UHFFFAOYSA-N 270.329 0.835 0 40 CCAB CC(C)CC[C@](C)(O)CNS(=O)(=O)N(C)C 95433165 DAHKWVGVQGSVKG-JTQLQIEISA-N 252.380 0.570 0 40 CCAB C[C@H]1CCC[C@H]1NC(=O)CCS(=O)(=O)N(C)C 97032187 DVBXCQURMINFCP-VHSXEESVSA-N 262.375 0.573 0 40 CCAB Cc1cc(C(=O)NCC(=O)N[C@]2(C)CCOC2)c(C)o1 95979671 QAAAUQOHBXESDY-CQSZACIVSA-N 280.324 0.921 0 40 CCAB CCSCCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 89275265 HSLOPQLSLBQYCW-RYUDHWBXSA-N 292.470 0.591 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@H]1c1ccccc1 9958354 OPFILPRBIDZMCC-ZDUSSCGKSA-N 299.330 0.900 0 40 CCAB COc1cc(OC)nc(Nc2ccc(N)cc2C(=O)O)n1 408712886 YZCJXJDHJBMDLH-UHFFFAOYSA-N 290.279 1.518 0 40 CCAB COC(=O)CSc1nnc(-c2ccccc2OC)n1N 31630453 JZHVGXYEFKOZIR-UHFFFAOYSA-N 294.336 0.933 0 40 CCAB CCOC(=O)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 39537554 XFRDBYIIHPLGMY-CYBMUJFWSA-N 291.351 0.987 0 40 CCAB COc1cccc(CN2C(=O)[C@H](C)NC(=O)[C@H]2[C@@H](C)O)c1 72233637 VEUXIIDAYZETLC-OPQQBVKSSA-N 292.335 0.292 0 40 CCAB NC(=O)c1cccc(NC(=O)c2nccnc2C(=O)O)c1 71284186 JHHNNGUKOHWWCY-UHFFFAOYSA-N 286.247 0.526 0 40 CCAB Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C 136942137 VFSWYCIABRLYJU-FDYHWXHSSA-N 253.298 0.154 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cccc(N(C)C)c1 72629043 KKQPYGQYGBNUTA-KGLIPLIRSA-N 278.352 0.861 0 40 CCAB O=C(NCC(=O)N1CCCC1)c1nnc2ccccc2n1 46088153 NFKOKXTYWMVAHP-UHFFFAOYSA-N 285.307 0.377 0 40 CCAB COc1ccc(NC(=O)[C@]23C[C@@H]2CN(C)S3(=O)=O)cc1 225947391 UNIRAFYQAFEOTD-RNCFNFMXSA-N 296.348 0.668 0 40 CCAB COC[C@@H](O)CN(C)C[C@H](O)c1ccc(F)cc1F 96424665 SAFQJGCMSSDLMR-GWCFXTLKSA-N 275.295 0.937 0 40 CCAB CO[C@@H]1CO[C@@]2(CCN(C(=O)c3ccno3)C2)C1 96072195 CRNFXFXCHFPWMI-CABZTGNLSA-N 252.270 0.695 0 40 CCAB CC(C)[C@H]1C(=O)NCCN1C(=O)C1=CCCCO1 98013598 CFRQWQBLHHHEOC-NSHDSACASA-N 252.314 0.664 0 40 CCAB C1CN(CCSCc2nnnn2C2CC2)CCO1 96485721 FCDVKEQHYFRZEX-UHFFFAOYSA-N 269.374 0.573 0 40 CCAB c1cnc(NC[C@H]2CO[C@]3(CNCCOC3)C2)nc1 96078460 VTVNUXWALIEMIR-AAEUAGOBSA-N 264.329 0.284 0 40 CCAB O=C(COC[C@H]1CNCc2cncn21)N1CCCC1 247747087 SDGIMFCYBNLYRX-GFCCVEGCSA-N 264.329 0.166 0 40 CCAB CC(C)(C)N1C[C@H](N2C(=O)[C@H]3CCCN3C2=O)CC1=O 253420354 OALUWPJHBKTLAW-NXEZZACHSA-N 279.340 0.812 0 40 CCAB CS(=O)(=O)N1CCO[C@@H](Cc2cccnc2)C1 257290321 QCKJNOXIPBIDDM-NSHDSACASA-N 256.327 0.285 0 40 CCAB C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1 85436925 MKHBWSQQYNWHKP-LBPRGKRZSA-N 278.356 0.019 0 40 CCAB Cc1ccc(C(=O)N2Cc3ncn(C)c3C[C@H]2CO)nc1 585094766 LRGHMUHZCIPKQV-NSHDSACASA-N 286.335 0.683 0 40 CCAB CCN(Cc1ccco1)C(=O)N[C@@H]1CCS(=O)(=O)C1 42871097 ODNOVAXKHHADNB-SNVBAGLBSA-N 286.353 0.998 0 40 CCAB O=C1OCCN1CCN(CCO)CCc1ccccc1 71903243 VBYZXWMTUILNLR-UHFFFAOYSA-N 278.352 0.976 0 40 CCAB Nc1nc(CN2CCN(c3ncccn3)CC2)cs1 37295712 GHRLROGRYATDON-UHFFFAOYSA-N 276.369 0.838 0 40 CCAB in-vitro COCCC1(CN[C@H]2CCS(=O)(=O)C2)CCC1 97054664 GABGBEYJBKAKLX-NSHDSACASA-N 261.387 0.970 0 40 CCAB CCCn1nnnc1CN1CCC[C@H](COC)C1 79091037 WDXKYYMFZKEYIS-NSHDSACASA-N 253.350 0.942 0 40 CCAB Cc1nc(N2CCNC(=O)C2)cc(C(F)(F)F)n1 514539643 OETCYZIUJVTQJN-UHFFFAOYSA-N 260.219 0.740 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)/C=C/c1cccc(F)c1 1548448014 DDGXAAJQGUMIFY-JQSFKPKSSA-N 264.300 0.942 0 40 CCAB C[C@H](Cn1nnc2ccccc21)NC(=O)c1ccc(=O)[nH]c1 12183130 LSJHLTXMPVIJKR-SNVBAGLBSA-N 297.318 0.938 0 40 CCAB Cc1ccc(C(=O)Nc2cnc3nc[nH]n3c2=O)cc1 14291653 OBVKKDJGULGOMK-UHFFFAOYSA-N 269.264 0.978 0 40 CCAB COC(=O)c1ccc(NS(=O)(=O)c2nnc[nH]2)cc1 15079728 JDWMUBIMEINWOF-UHFFFAOYSA-N 282.281 0.392 0 40 CCAB Cc1noc(C)c1C(=O)N1CC[C@@H](n2ccnn2)C1 206930301 UWOWWPKTZVWJFK-SNVBAGLBSA-N 261.285 0.970 0 40 CCAB O=C1CS[C@@H](c2ccccn2)N1CCN1CCOCC1 19898651 FXJIHMCYZAQVRK-AWEZNQCLSA-N 293.392 0.988 0 40 CCAB COc1cccc(C(=O)N2CCN([C@@H](C)C(=O)O)CC2)c1 20180677 MMXIPFKRVJSCRV-NSHDSACASA-N 292.335 0.926 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)Cc2cccc(F)c2)C1 257313891 UUNUNAJKOZKWQO-OAHLLOKOSA-N 280.343 0.893 0 40 CCAB CS(=O)(=O)N1C[C@H]2CCN(C(=O)c3ccccc3)[C@H]2C1 1565542094 LNVZRCZFVGFTHW-OLZOCXBDSA-N 294.376 0.793 0 40 CCAB Cc1nn(C)c(NC(=O)C(=O)N2CC[C@H](N(C)C)C2)c1C 152473833 RJWKRQAEQGIZGP-NSHDSACASA-N 293.371 0.138 0 40 CCAB Cc1ccccc1NC(=O)CN[C@@H]1CCS(=O)(=O)C1 20038696 HMGJBYPDZWBOMN-LLVKDONJSA-N 282.365 0.710 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)c1cn2ccccc2n1 40521458 HEPVOPFFAMEOAD-JTQLQIEISA-N 272.308 0.733 0 40 CCAB Cn1cc(S(=O)(=O)N(C[C@H]2CCOC2)C2CC2)cn1 40528131 ZQHHBDLBNKNSSP-SNVBAGLBSA-N 285.369 0.610 0 40 CCAB COCCN1C[C@H](C(=O)NCCc2cccs2)CC1=O 32796714 NQDWCEYNJJGLSQ-LLVKDONJSA-N 296.392 0.902 0 40 CCAB CCS(=O)(=O)c1cccnc1S(=O)(=O)CC 480491 MAOWSHAVLMCISO-UHFFFAOYSA-N 263.340 0.669 0 40 CCAB CCOc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 532369 APGCWFOQLZXKED-UHFFFAOYSA-N 293.352 0.635 0 40 CCAB Cn1c(=O)c2c(NCc3ccccc3)cnnc2n(C)c1=O 519610 XYNDAFYAQTYGSU-UHFFFAOYSA-N 297.318 0.639 0 40 CCAB biogenic COC(=O)[C@]12C=CC(=O)O[C@H]1CC1(CC2)OCCO1 1582291 GDLANPQWVNCJED-CABZTGNLSA-N 268.265 0.554 0 40 CCAB Cc1cc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)n(C)n1 78788595 RZXCUCPFIGQZHG-OCCSQVGLSA-N 292.383 0.400 0 40 CCAB O=C(COC(=O)c1ccco1)NC[C@@H]1CCCO1 4409104 ALXJJTHTDAEDAN-VIFPVBQESA-N 253.254 0.732 0 40 CCAB Cn1ncc2c(NCCCO)nc(N3CCCC3)nc21 20734630 XMHHKVXUKBJDRX-UHFFFAOYSA-N 276.344 0.758 0 40 CCAB CN(C(=O)c1cccnc1Cl)[C@@H]1CCS(=O)(=O)C1 3168773 BCTBJARGQFGCLW-MRVPVSSYSA-N 288.756 0.994 0 40 CCAB COCCS(=O)(=O)N1C[C@@H]2CCCN2C[C@@H]1C 106911737 NVBAYFHCQXTKAV-QWRGUYRKSA-N 262.375 0.131 0 40 CCAB COCCN1[C@]2(CCNC2)c2ccccc2S1(=O)=O 107492439 HLKDQHNHHLSWNE-ZDUSSCGKSA-N 282.365 0.526 0 40 CCAB Fc1ccc(-n2nnnc2CN2CCNCC2)cc1 26422807 VNFOSTQLCOVQCH-UHFFFAOYSA-N 262.292 0.207 0 40 CCAB CCCS(=O)(=O)N1CCN(C(=O)OCC)CC1 57465598 AEPIPWACSNAZFH-UHFFFAOYSA-N 264.347 0.500 0 40 CCAB COc1ccc(NC(=O)c2c[nH]c(=O)[nH]c2=O)cc1OC 3279620 XXBPPUXPWOZECF-UHFFFAOYSA-N 291.263 0.333 0 40 CCAB Cc1n[nH]cc1NC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 101589796 VFEPIDIOIQLIGC-XKNYDFJKSA-N 265.269 0.535 0 40 CCAB COC(=O)COC(=O)c1cnn(-c2ccccn2)c1C 48231754 BMUKQFSLSGQYNF-UHFFFAOYSA-N 275.264 0.906 0 40 CCAB O=C(O)Cn1nnc(C(=O)O)c1COc1ccccc1 62273851 MVOPZHZXDUJKPQ-UHFFFAOYSA-N 277.236 0.640 0 40 CCAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O 3406766 UOQGSIRQVJGXDB-ZCFIWIBFSA-N 273.266 0.136 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)N1CCC(C(N)=O)CC1 49153716 OOFRTJGVEJQQAM-JTQLQIEISA-N 279.344 0.179 0 40 CCAB CCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O 4044121 NDFHHBIZCGCWAK-KEPMVKOISA-N 251.282 0.653 0 40 CCAB biogenic Cc1cc(C)c(CNC(=O)NCc2cnn(C)c2)c(=O)[nH]1 65519764 NGEFFXGQINAAGK-UHFFFAOYSA-N 289.339 0.725 0 40 CCAB COCCCNC(=O)c1nc2nc(C)cc(C)n2n1 5428959 KEKMINGIFSCOKI-UHFFFAOYSA-N 263.301 0.507 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)N[C@@H](C)Cn2cccn2)C1 42367694 IREUTHBEYFQOJW-AAEUAGOBSA-N 278.356 0.646 0 40 CCAB COc1ccc(CNC(=O)CN2CCC[C@H]2CO)cc1 69599821 XWGKDJZJEPAVFI-ZDUSSCGKSA-N 278.352 0.768 0 40 CCAB NC(=O)c1ccc(=O)n(Cc2ccc(OC(F)F)cc2)n1 69557488 KHUJDVJWOSLVQY-UHFFFAOYSA-N 295.245 0.992 0 40 CCAB CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)NCC1(CO)CC1 95406346 OSQDCVKYIQALCA-AXFHLTTASA-N 268.357 0.872 0 40 CCAB CNC(=O)C1(C(=O)N(C)C[C@H](C)C(=O)O)CCC1 95425218 BFAUJNJXSRPPNW-QMMMGPOBSA-N 256.302 0.082 0 40 CCAB Nc1nccnc1C(=O)NC1(C(=O)O)Cc2ccccc2C1 95989423 CEGBGXZBMULMBJ-UHFFFAOYSA-N 298.302 0.411 0 40 CCAB CN1CCO[C@H](C(=O)Nc2cc(-c3ccncc3)n[nH]2)C1 95964643 QKKSGKGZRVFUDY-LBPRGKRZSA-N 287.323 0.741 0 40 CCAB CCC(=O)N1[C@@H](C(=O)O)CSC12CCN(C)CC2 6751385 BDMKLNSDZSKNQL-SECBINFHSA-N 272.370 0.847 0 40 CCAB O=C(NCCO)c1cccc(Nc2ncccn2)c1 79485265 VEJCUZKBBALXBV-UHFFFAOYSA-N 258.281 0.942 0 40 CCAB O=C1C[C@H](NC(=O)CSc2ccc(F)cc2)CN1 70640711 HXHALDMQLLAEFZ-VIFPVBQESA-N 268.313 0.923 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)CCO1 72379476 QHWYCCXCEHWGON-LBPRGKRZSA-N 262.309 0.203 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(CN)CN 218394573 FRVLABVWSMUEOP-MNOVXSKESA-N 272.345 0.240 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H]2c2cc(CCO)[nH]n2)n1 72364223 UGBGRPLXOZVSMF-ZDUSSCGKSA-N 289.339 0.655 0 40 CCAB CC(C)C(=O)Nc1cc(C(=O)N2CCOCC2)nn1C 46089026 DLENQALGHGQYET-UHFFFAOYSA-N 280.328 0.487 0 40 CCAB CCc1nc(NS(=O)(=O)c2cnc3n2CCC3)no1 328597342 ADDAWAVVQIBIHA-UHFFFAOYSA-N 283.313 0.576 0 40 CCAB CNS(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1 48398606 GXAIQPNBUFEJAW-UHFFFAOYSA-N 298.364 0.376 0 40 CCAB NC(=O)C(=O)NC[C@@H](O)c1csc2ccccc12 225698783 RVDGLVXSGHORKK-SECBINFHSA-N 264.306 0.536 0 40 CCAB O=C(NC[C@H](O)Cn1ccccc1=O)c1ccccc1F 96124343 MPTUHAKJKWUQBY-NSHDSACASA-N 290.294 0.778 0 40 CCAB CCc1cnc(N2CCO[C@@H]3CNCC[C@@H]3C2)nc1 96249770 VAHLAAJVSDYUKF-CHWSQXEVSA-N 262.357 0.854 0 40 CCAB NC(=O)[C@@H]1CN(Cc2ccc3ccccc3n2)CCO1 96412948 KOMWVXXJFNEWAZ-AWEZNQCLSA-N 271.320 0.921 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)N3CCCC3)C[C@H]2O1 96042753 AFFUDZNTHJHCPV-QJPTWQEYSA-N 281.356 0.428 0 40 CCAB CC(=O)NCCC(=O)N[C@H]1CCc2nnc(C(C)C)n2C1 97198874 HLUMYPBNBGTXLV-NSHDSACASA-N 293.371 0.359 0 40 CCAB Cc1csc(CN2C[C@@H]3COC[C@]3(C(=O)N(C)C)C2)n1 96206376 QRFNNNACIGIULE-BXUZGUMPSA-N 295.408 0.988 0 40 CCAB Cc1ccnc([C@H]2COCCN2S(C)(=O)=O)n1 257200561 ADUIDNQYHXDPMR-SECBINFHSA-N 257.315 0.118 0 40 CCAB O=C(NC1CCN(Cc2ccccn2)CC1)[C@@H]1CCNC1 257257885 KRMQJUOBTVENKV-CYBMUJFWSA-N 288.395 0.772 0 40 CCAB O=C(C[C@@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]2O1)N1CCC1 585109406 NMGLBLQNIPNXOD-SDDRHHMPSA-N 296.342 0.727 0 40 CCAB C[C@@H](O)CN1CCC(CN(C)CC(=O)N2CCCC2)CC1 69773470 YHVGEJRRUDGZFZ-CQSZACIVSA-N 297.443 0.633 0 40 CCAB CN(C)S(=O)(=O)N1CCC(Oc2ccccn2)CC1 96024725 ZOAXFFREXHBQOB-UHFFFAOYSA-N 285.369 0.731 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)N2CCCC2)CC1 40498754 JEDUYBPGYSTZBS-UHFFFAOYSA-N 275.374 0.216 0 40 CCAB O=C([C@H]1CC=CCC1)N1CCC(N2C(=O)CNC2=O)CC1 585332306 REOPDSDBMJOMSH-NSHDSACASA-N 291.351 0.886 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1c(F)cncc1F 199347759 VZASWUARQSVKGC-UHFFFAOYSA-N 259.061 0.613 0 40 CCAB CS(=O)(=O)CCN(C(=O)[C@H](N)c1ccccc1)C1CC1 195554800 PTDXQKMAFYJBAV-CYBMUJFWSA-N 296.392 0.722 0 40 CCAB COCc1cn([C@@H]2CCN(C(=O)C3CC3)C2)nn1 1775965807 LBVIZCHYQJNXEE-LLVKDONJSA-N 250.302 0.608 0 40 CCAB O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5900856 WDLZLDCHNFCMRT-UWVGGRQHSA-N 252.295 0.382 0 40 CCAB O=C(C[S@@](=O)c1ccc(F)cc1)N1CCOCC1 5253132 FRRJVRSQWXPBOF-SFHVURJKSA-N 271.313 0.792 0 40 CCAB Cc1nc(C)c(CC(=O)NCCCn2ccnc2)c(=O)[nH]1 19937516 YXSFOFGTMOSHSX-UHFFFAOYSA-N 289.339 0.332 0 40 CCAB CCNC(=O)C(=O)NC[C@@](O)(c1ccoc1)c1ccco1 390826505 MZZGYJCABRNJTD-CQSZACIVSA-N 292.291 0.361 0 40 CCAB O=C1[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2CN1CC1CC1 1565546195 VIVXXFVLXLHSJB-BJJPWKGXSA-N 290.363 0.206 0 40 CCAB O=C(Cn1nc2ccccn2c1=O)NC1CCCC1 30822282 ZVCDZFMWMGCJJY-UHFFFAOYSA-N 260.297 0.555 0 40 CCAB Cc1cc(C(=O)O[C@H](C)C(N)=O)c2c(C)noc2n1 32869380 FEZFCIRXGUXNHV-SSDOTTSWSA-N 263.253 0.870 0 40 CCAB COc1ccc(O[C@@H](C)C(=O)N2CCN(C=O)CC2)cc1 514375 OKNNPLXCKCPSKR-LBPRGKRZSA-N 292.335 0.763 0 40 CCAB Nn1c(COc2ccccc2)nnc1SCC(=O)O 807242 OXYOZBUCHLHGGJ-UHFFFAOYSA-N 280.309 0.748 0 40 CCAB O=C(O)CCCNC(=S)C(=S)NCCCC(=O)O 2000302 CCQRMRYGYNHBCP-UHFFFAOYSA-N 292.382 0.550 0 40 CCAB CN1CC[C@H](NC(=O)c2cc(Br)c[nH]2)C1=O 78846556 XPXMVKOBQUGNQY-ZETCQYMHSA-N 286.129 0.738 0 40 CCAB CC[C@@H](O)CCNC(=O)c1ccc(C(N)=O)nc1 79112166 OPBLQMFLTGQYNL-SECBINFHSA-N 251.286 0.071 0 40 CCAB CC(C)NC(=O)COC(=O)CNC(=O)C1CCCCC1 7563184 ZVNHWAQVJHVQGQ-UHFFFAOYSA-N 284.356 0.751 0 40 CCAB COc1ccc(NC(=O)C(=O)N[C@@H](C)CCO)cc1 9235046 HDUBVMFQGNWBRY-VIFPVBQESA-N 266.297 0.521 0 40 CCAB CN1[C@H]2CC[C@H]1CC(NC(=O)c1c(C(=O)O)cnn1C)C2 101638572 JOPHBZCETWCXNS-UWVGGRQHSA-N 292.339 0.473 0 40 CCAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccon2)C1 28223389 DKDDDDHVLUKVQJ-QMMMGPOBSA-N 273.314 0.285 0 40 CCAB Cc1ccc(S(=O)(=O)NCCC[n+]2cc[nH]c2)cc1 101370741 NTBWZJPOWXTNPN-UHFFFAOYSA-O 280.373 0.979 0 40 CCAB C[C@H]1CN(S(=O)(=O)N(C)Cc2cccnc2)C[C@H](C)O1 48251577 RADWXGCIVVQBRJ-RYUDHWBXSA-N 299.396 0.867 0 40 CCAB CNC(=O)NC(=O)CSc1nnc(C(C)C)n1C 58369212 GPTCXDOHWLUART-UHFFFAOYSA-N 271.346 0.486 0 40 CCAB C[C@@H]1CCCN(C(=O)Cn2cnnc2[S@@](C)=O)C1 58418068 UQYZBFNTIUIHPA-LZVRBXCZSA-N 270.358 0.274 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1cccnc1 28223235 AMMMHVVJNITETG-NSHDSACASA-N 283.353 0.122 0 40 CCAB C[C@H](Nc1cccc(OCC(N)=O)c1)C(=O)N1CCCC1 28354389 LEZSQRUEDKAMHH-NSHDSACASA-N 291.351 0.974 0 40 CCAB Cn1nc(C(=O)NC2=NCCS2)c2ccccc2c1=O 3307304 XGNAAMQEAYIJSR-UHFFFAOYSA-N 288.332 0.766 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](Cc1ccn[nH]1)C(=O)O 2585975 UMXPSJKQFGBTLO-QMMMGPOBSA-N 255.274 0.930 0 40 CCAB CNC(=O)[C@H]1CCCN1CC(=O)Nc1nccs1 48922047 YYALGTYYTXZQFT-MRVPVSSYSA-N 268.342 0.292 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)Cc2ccccc2F)CC1 71870989 JMGYGPFVXRBRQL-GFCCVEGCSA-N 280.343 0.893 0 40 CCAB CSCCC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 65551090 MINNDXYLRAAPTB-SNVBAGLBSA-N 294.442 0.670 0 40 CCAB C[C@H](NC(=O)NCCCn1cccn1)c1nncn1C 65565457 NFWSOAIBJUOOFW-JTQLQIEISA-N 277.332 0.462 0 40 CCAB C[C@H](Sc1nnnn1C)C(=O)NC(=O)NC1CCCC1 15797860 ODNHPNWLGIVUPF-ZETCQYMHSA-N 298.372 0.459 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1ccc(S(C)(=O)=O)cc1 7645143 MHCLWJJTVDZFFW-VIFPVBQESA-N 298.364 0.345 0 40 CCAB Cc1nnc([C@@H]2Cc3ccccc3CN2CC(N)=O)o1 69390176 ZYEZRSLJFHCNKV-LBPRGKRZSA-N 272.308 0.963 0 40 CCAB Cc1nc(S(=O)(=O)N[C@@H]2CCCN[C@H]2C)cn1C 91496862 IJKAQMYCTVIHIH-WCBMZHEXSA-N 272.374 0.147 0 40 CCAB O=C(Cn1[nH]c(=O)ccc1=O)N1CCCc2ccccc21 9614118 ROTVIEFWCDSVHY-UHFFFAOYSA-N 285.303 0.516 0 40 CCAB COC(=O)[C@H](O)C1CCN(CCc2ccccn2)CC1 95432435 LDSQDDGJARAGSB-CQSZACIVSA-N 278.352 0.870 0 40 CCAB c1cnn(C[C@@H]2CCCCN2c2ccc3nnnn3n2)c1 89885017 NVKLUGMTIWLBSL-NSHDSACASA-N 284.327 0.775 0 40 CCAB CC(C)n1nnnc1SCN(C)S(C)(=O)=O 89893863 IPJBKGJSZPFHLC-UHFFFAOYSA-N 265.364 0.195 0 40 CCAB Cc1cc(C[C@@H](C)NC(=O)Nc2nccn(C)c2=O)n[nH]1 121200461 KFMBSGHYKDTEFX-MRVPVSSYSA-N 290.327 0.565 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(CN)C(=O)O)cc1 217988946 QSMLVMYYADFLRJ-ZYHUDNBSSA-N 269.322 0.571 0 40 CCAB COCCn1cnnc1C1CN(c2ncccn2)C1 72385409 XTOBTDOGAPJXMM-UHFFFAOYSA-N 260.301 0.318 0 40 CCAB CS(=O)(=O)Nc1ccc(N2CCOCC2)nc1 11856979 IDRPFLRPNISQPV-UHFFFAOYSA-N 257.315 0.290 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)CCc1ccc(F)c(F)c1 36976029 SLXNPTKARGECMX-SKDRFNHKSA-N 299.273 0.944 0 40 CCAB CNS(=O)(=O)c1ncn(C)c1Br 218815876 BBDAOYBHQPIHLG-UHFFFAOYSA-N 254.109 0.091 0 40 CCAB NC[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218000467 NNNWHVTWPHHPIU-VHSXEESVSA-N 260.746 0.542 0 40 CCAB CN(C)[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O 77264373 UVUFURKFQWFYTH-UPJWGTAASA-N 282.315 0.245 0 40 CCAB biogenic,in-vitro Cn1ccc(C(=O)N2CCC[C@@H]2c2ccnc(N)n2)n1 72364224 WKCSPDPNGFXLJE-LLVKDONJSA-N 272.312 0.770 0 40 CCAB CN1C[C@H]2CN(Cc3ccc(C(=O)O)cc3)CCN2C1=O 85436200 NYGWSSFOORJJAJ-ZDUSSCGKSA-N 289.335 0.936 0 40 CCAB biogenic,in-vitro CNS(=O)(=O)CC(=O)N[C@]1(C)CCc2ccccc2C1 83613544 AOHAEWCDOFPYSW-CQSZACIVSA-N 296.392 0.599 0 40 CCAB Cc1nc(NC(C)C)nc2c1CN(S(C)(=O)=O)CC2 96253920 NHTGFHITTPSMBD-UHFFFAOYSA-N 284.385 0.923 0 40 CCAB c1cnc(N2CCn3c(Cn4cncn4)cnc3C2)nc1 96201139 YSDDLUZHJXIRBI-UHFFFAOYSA-N 282.311 0.333 0 40 CCAB CCC(=O)NN1C[C@@]2(C)[C@H]3CC[C@@]2(C)[C@@]1(C(N)=O)C3 245241624 LLXLJGZCQKJUGZ-WTDIUWLJSA-N 265.357 0.794 0 40 CCAB O=C1CO[C@@H]2CCN(Cc3ccc(C(=O)O)cc3)C[C@@H]2N1 257343932 ZUZOJCTVEXARTM-QWHCGFSZSA-N 290.319 0.474 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)c2cnn(C)c2)[C@H]1O 257333308 YBAQHGQCWQSPMR-IJLUTSLNSA-N 267.329 0.468 0 40 CCAB Cc1cc(O)nc([C@@H]2CN(c3ccncn3)CCO2)n1 257210922 BWROUHMPUIAUHT-JTQLQIEISA-N 273.296 0.859 0 40 CCAB COCC(=O)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1 96245182 HBIAZQNWQORZRA-JQWIXIFHSA-N 275.308 0.149 0 40 CCAB O=C(c1ncccn1)N1CC[C@@H](Oc2ncc(F)cn2)C1 390827734 JOJLRDZXTXOVGN-SNVBAGLBSA-N 289.270 0.699 0 40 CCAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)[C@@H](N)CCC(=O)O)O1 585283377 ACOYSRGZCODDCT-DCAQKATOSA-N 284.356 0.737 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NC2CC2)CC(C)(C)O1 49177313 OYGYGOPCONYWPS-VIFPVBQESA-N 269.345 0.474 0 40 CCAB COc1cccc([C@@H](C)CC(=O)NCc2n[nH]c(=O)[nH]2)c1 84633634 UWQBRWJEZBAJIG-VIFPVBQESA-N 290.323 0.917 0 40 CCAB CCOc1ccc(C(=O)N2CCN(CCO)CC2)cn1 75572612 ZATRYMQEPNCGGA-UHFFFAOYSA-N 279.340 0.230 0 40 CCAB CC(C)CS(=O)(=O)N1CCc2ncncc2C1 96122845 AXUGAPXTIZUAHP-UHFFFAOYSA-N 255.343 0.821 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(c3cc(C4CC4)ncn3)C2)N1 641383572 ARIZFXVJZBTTEH-ZDUSSCGKSA-N 273.296 0.142 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CN2CCC[C@@H]2CO)o1 69812547 RFFIJVFXNCQQMB-SNVBAGLBSA-N 288.369 0.487 0 40 CCAB C[C@@H](Cc1ccc(F)cc1)NCCN1C(=O)CNC1=O 97095418 WHQUDFWGDRVNSN-JTQLQIEISA-N 279.315 0.898 0 40 CCAB O=C(O)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 206581334 RIYFDDOMFULNIS-VIFPVBQESA-N 274.284 0.358 0 40 CCAB CSc1nc(C)cc(N2CCC[C@H]2C(N)=O)n1 1889059859 DNUYLBOJBXCOGJ-QMMMGPOBSA-N 252.343 0.961 0 40 CCAB COC[C@@H](C)Nc1ccc(S(N)(=O)=O)cc1C(=O)O 13277194 HCXTUJNSPPOPNF-SSDOTTSWSA-N 288.325 0.479 0 40 CCAB CCS(=O)(=O)N1CCc2cc(C(=O)NC)ccc21 13610067 DEHQNDVAXMIMLF-UHFFFAOYSA-N 268.338 0.758 0 40 CCAB CCN(CC)CCN1CC(=O)N2CCCCN2C(=O)C1 19364778 RFHBYQJQMBUKHL-UHFFFAOYSA-N 282.388 0.010 0 40 CCAB COc1ccc(S(=O)(=O)NCCO)cc1Cl 19780756 KKHKYFJSOWZWDC-UHFFFAOYSA-N 265.718 0.619 0 40 CCAB O=C1NS(=O)(=O)N[C@H]1c1cccc2ccccc12 169493341 AJMJRRFPYSQERF-NSHDSACASA-N 262.290 0.845 0 40 CCAB CCNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 23130748 TZVDUOLDWGZIFJ-VIFPVBQESA-N 276.292 0.904 0 40 CCAB COc1cccc(OCCNC(=O)c2nonc2N)c1 5671122 PLXUAUBKKVZEAZ-UHFFFAOYSA-N 278.268 0.469 0 40 CCAB O=C(c1ccccn1)N1CCC2(CCNC2=O)CC1 96046701 XHMABFVXLJMUBI-UHFFFAOYSA-N 259.309 0.824 0 40 CCAB O=C(C[C@@H]1OC[C@H]2CNCC[C@@H]12)NCCC1CCOCC1 2056225351 MIVGTZBPAKAPFR-KFWWJZLASA-N 296.411 0.934 0 40 CCAB Cc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1 21240753 YHTCTNZBMDQRFO-UHFFFAOYSA-N 291.336 0.247 0 40 CCAB Cc1cc(OCC(=O)N2C[C@@H](N(C)C)[C@H](C)C2)no1 76050763 HCBDKJZYKCACIV-MWLCHTKSSA-N 267.329 0.770 0 40 CCAB O[C@@H](CNCCN1CCOCC1)COc1ccccc1 22037967 JTAWNSUHSZQMTG-AWEZNQCLSA-N 280.368 0.348 0 40 CCAB COCCN[C@@H](CC(=O)Nc1ccccc1)C(=O)O 4192654 YBQDBVMOLCHYKI-NSHDSACASA-N 266.297 0.704 0 40 CCAB CS(=O)(=O)N1CCC(n2cc(C3CC3)nn2)CC1 23380182 GIAWBDRHKYCTQU-UHFFFAOYSA-N 270.358 0.752 0 40 CCAB CC[C@H](C(=O)N[C@H](C)[C@H](C)n1cncn1)N1CCCC1=O 108484859 AQTRHMNCSKRJLP-GRYCIOLGSA-N 293.371 0.745 0 40 CCAB Clc1nc2c(nc1Cl)=C[C@H]1OCCO[C@H]1C=2 3287162 JEDYDAWFTHDFHC-OCAPTIKFSA-N 259.092 0.142 0 40 CCAB C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)n1cccn1 44697789 RFYXHZCNUCJUTC-UWVGGRQHSA-N 271.342 0.090 0 40 CCAB CN1CCO[C@H](CNS(=O)(=O)/C=C/c2ccccc2)C1 58167215 NZRUMRMULLPFBR-DNGMOHDESA-N 296.392 0.907 0 40 CCAB Cc1nnc(NC(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)s1 58195734 DIGSFBBZWDVKBF-NXEZZACHSA-N 297.384 0.831 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC[C@H](C)C1 44893439 AYVZGDIGMMIETC-VIFPVBQESA-N 279.340 0.563 0 40 CCAB CC(C)OC(=O)CCNC(=O)c1cn2cccnc2n1 48276082 KTHLOIBXCRRGFX-UHFFFAOYSA-N 276.296 0.801 0 40 CCAB CC(C)c1nnc2n1C[C@@H](Nc1ccc3nnnn3n1)CC2 97199309 SFQKAIAJHIXLRT-VIFPVBQESA-N 299.342 0.661 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)CCNC(=O)c1ccsc1 23074596 QDWICMSYPAQJCH-SECBINFHSA-N 297.380 0.509 0 40 CCAB NS(=O)(=O)CCCNc1nccc(C(F)(F)F)n1 48962514 NTKSGCODIGYNGM-UHFFFAOYSA-N 284.263 0.586 0 40 CCAB Cc1noc(CN2CCc3ncnc(N(C)C)c3C2)n1 97202321 NKYHBWBXIBPRAW-UHFFFAOYSA-N 274.328 0.792 0 40 CCAB Cc1nnnn1-c1cccc(C(=O)NC[C@H]2CCCO2)c1 71284234 HIXXGIRNQYYQJU-CYBMUJFWSA-N 287.323 0.880 0 40 CCAB Nc1nc2c(s1)CN(Cc1cc3n(n1)CCNC3)CC2 72164535 RCNGBQFRBKDCTQ-UHFFFAOYSA-N 290.396 0.583 0 40 CCAB CCOC(=O)CN(CCOC)CC(=O)Nc1cc(C)no1 65575434 QFTLXTPGJPHAOF-UHFFFAOYSA-N 299.327 0.433 0 40 CCAB CSC[C@H](C)C(=O)N1CCN(CC(=O)N(C)C)CC1 66819329 UTPSHASFTPMBKF-NSHDSACASA-N 287.429 0.218 0 40 CCAB COC(=O)CC[C@H](NC(=O)NCc1ccco1)C(=O)OC 9306365 WERNGICSHBIFPB-JTQLQIEISA-N 298.295 0.574 0 40 CCAB O=C([C@H]1CC(c2cc(F)ccc2F)=NO1)N1CC(O)C1 96467438 OFRRWVBHBFRYTQ-GFCCVEGCSA-N 282.246 0.661 0 40 CCAB Cc1cnn(CC(=O)N2CCC[C@@H]2CN2CCOCC2)c1 80943403 TZPYFWJTEGJCOW-CQSZACIVSA-N 292.383 0.515 0 40 CCAB NC(=O)CN1CCCN(C(=O)C=C(C2CC2)C2CC2)CC1 69444206 GCERCEMLSFAWII-UHFFFAOYSA-N 291.395 0.752 0 40 CCAB NC(=O)NC(=O)CCN1CCC[C@@H]1c1ccc[nH]1 69570956 ZRROUEHQTMIOGR-SNVBAGLBSA-N 250.302 0.737 0 40 CCAB CN(C)c1nc(CN2C(=O)[C@H]3CCCN3C2=O)ns1 83855405 HQTKYBMMGUSVKB-SSDOTTSWSA-N 281.341 0.531 0 40 CCAB COc1ccc(S(=O)(=O)N2CCN[C@@H](C)C2)cc1F 88059674 QXTUCLRIUYMEKZ-VIFPVBQESA-N 288.344 0.817 0 40 CCAB Cn1cccc(C(=O)NC[C@](C)(O)c2ccco2)c1=O 75156168 GODDVLUMHBULDS-AWEZNQCLSA-N 276.292 0.616 0 40 CCAB CCN(CC)C(=O)Cc1ncc(C(=O)O)c(C)n1 217353765 QBXXOXMVSLJQMM-UHFFFAOYSA-N 251.286 0.894 0 40 CCAB COCCNC(=O)N1CCCC[C@H]1CN1CCCC1=O 78984418 USBIVESFEWEATL-LBPRGKRZSA-N 283.372 0.819 0 40 CCAB COc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1N 45952996 NWLYGNNFFFIIBS-ZETCQYMHSA-N 250.254 0.715 0 40 CCAB C[C@](O)(CNC(=O)NC1CCOCC1)c1ccco1 175571216 KQPGXRYUFXOWHD-ZDUSSCGKSA-N 268.313 0.965 0 40 CCAB COCCNC(=O)c1ccc(NC(N)=S)cc1 85389757 ZZHMYXPAAIWVCH-UHFFFAOYSA-N 253.327 0.718 0 40 CCAB COCCO[C@H]1COCC[C@H]1NC(=O)N1CCCCO1 332715705 HELFAIQZBXACMV-NEPJUHHUSA-N 288.344 0.544 0 40 CCAB CC[C@@H](O)[C@H]1CCCCN1C[C@H](O)CN1CCCC1=O 96424708 XWWGBUFRGDHLSK-BFHYXJOUSA-N 284.400 0.595 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)C(=O)O 252515079 GXVJYWFLFXCNEP-FXPVBKGRSA-N 273.285 0.118 0 40 CCAB CN1CCN(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)CC1 250397612 RNGKUJHYOQEFMI-AVGNSLFASA-N 251.374 0.539 0 40 CCAB CN1CCc2cc([C@H](O)CNS(=O)(=O)C3CC3)ccc21 96362578 RXUDZDJZAFKCCU-CQSZACIVSA-N 296.392 0.794 0 40 CCAB O=C([C@@H]1CCS(=O)(=O)C1)N1C[C@H]2C[C@H]1CS2 575605219 BWGTWZDHGZNYPU-HRDYMLBCSA-N 261.368 0.137 0 40 CCAB Cc1nc(/C=C/C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cs1 585289452 GRMFJOPITCTOII-LBLPNFBJSA-N 268.338 0.465 0 40 CCAB Cc1cc(S(=O)(=O)N2CC[C@@H](O)C2)ccc1F 269833152 UZSJBBAMTSMZCX-SECBINFHSA-N 259.302 0.889 0 40 CCAB COC(=O)N1CCCN([C@@H](C)C(=O)NC(C)C)CC1 68819254 FEQJIVSKMOHAQR-NSHDSACASA-N 271.361 0.674 0 40 CCAB CC(=O)NC(C)(C)C(=O)N1C[C@@H](N(C)C)[C@H](C)C1 78894845 WKYPNYYQRMSIHS-MWLCHTKSSA-N 255.362 0.310 0 40 CCAB CN1CCN(C(=O)Nc2cnn([C@H]3CCOC3)c2)CC1 96123239 OPILZXYFPZDDEZ-LBPRGKRZSA-N 279.344 0.624 0 40 CCAB C[C@@H]1COCCN1S(=O)(=O)c1c[nH]c2ncccc12 96406243 WLQVYGCIRBWMJN-SECBINFHSA-N 281.337 0.972 0 40 CCAB C[C@H]1CCC[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)[C@@H]1O 5082349 QBQZXZIYUPVIFD-CYFJXOGMSA-N 269.341 0.587 0 40 CCAB O[C@@H]1OC[C@H](COc2ccc(Cl)cc2)O[C@H]1O 5568027 LSPAYTALJNMWKD-HBNTYKKESA-N 260.673 0.771 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(Cc2cnn(C)c2)C1 19745916 MOCBZENQPCFDTO-ZDUSSCGKSA-N 250.346 0.768 0 40 CCAB Cc1nc(N2C[C@H]3C(=O)NC(=O)[C@H]3C2)c2ccncc2n1 1888913104 KYFBINPQRYAHAY-AOOOYVTPSA-N 283.291 0.042 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCCNC1 20255680 JMZUTXGTNPLHRG-VIFPVBQESA-N 258.347 0.057 0 40 CCAB C[C@@H](O)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O 5425132 BCHACWAJZOMXHR-OQPBUACISA-N 276.292 0.661 0 40 CCAB Oc1nc2c(N3CCOCC3)ncnc2n1C1CC1 2086847953 DAJRSUGXHHQJTP-UHFFFAOYSA-N 261.285 0.703 0 40 CCAB O=C(c1ccc(F)cc1)N1CC(N2C(=O)[C@H]3C[C@H]3C2=O)C1 585386799 IUSMTAQKMYEKBJ-TXEJJXNPSA-N 288.278 0.655 0 40 CCAB COC(=O)c1sccc1NC(=O)c1ccc(=O)n(C)n1 21589269 ZJEFXPLFRBECOP-UHFFFAOYSA-N 293.304 0.881 0 40 CCAB NC(=O)CNS(=O)(=O)c1cccc(Br)c1 3436349 YBMIYBPPDWXOHL-UHFFFAOYSA-N 293.142 0.213 0 40 CCAB CC(C)OC(=O)[C@@H](C)CNC(=O)c1ccc(=O)n(C)c1 72303036 NNUOEEROULOATJ-JTQLQIEISA-N 280.324 0.703 0 40 CCAB CS(=O)(=O)N1CCN=C1SCc1cccnc1 2711773 JEWZMLSLWGMRTC-UHFFFAOYSA-N 271.367 0.946 0 40 CCAB CCCN1CN2C(=O)N[C@H]3[C@@H]2N(C1)C(=O)N3C(C)(C)C 103521524 SNYYRSJQBBUGSN-ZJUUUORDSA-N 281.360 0.841 0 40 CCAB O=C(CN1CCCC1=O)N1CCN(c2ccccn2)CC1 60914860 AXDFAHFQMNLINT-UHFFFAOYSA-N 288.351 0.353 0 40 CCAB COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)[C@@H]2CC[C@H]1N2C 4804523 FUROGEMEBUZQHT-JRPNMDOOSA-N 295.335 0.701 0 40 CCAB CCOC(=O)[C@H]1[C@@H](C)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4811595 OCWRIZLQAKGMPN-AGSIJNCFSA-N 286.324 0.705 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]3C(=O)NCC[C@@]3(C1)O2 101738780 ZCVNXLGKTQSSDM-RULNRJAQSA-N 282.340 0.901 0 40 CCAB O=C1NC(=O)C(=O)C(c2nc3ccccc3s2)C1=O 103011615 XEOMWIVBLKERNQ-UHFFFAOYSA-N 274.257 0.175 0 40 CCAB COCCN1CN(n2cnnc2)Cn2c1nc1ccccc12 9264929 RQXSKHFOHMNRMP-UHFFFAOYSA-N 299.338 0.647 0 40 CCAB Cc1ccc(S(=O)(=O)NCC(=O)NC(C)C)s1 9457867 WVMYBFRCHHEPDM-UHFFFAOYSA-N 276.383 0.859 0 40 CCAB CCCCn1nnnc1CSc1nncn1C 47832370 LNEXMXJJGYSFCB-UHFFFAOYSA-N 253.335 0.894 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(C)n1CC 58357226 DQTUWCSUZCCQSE-ZETCQYMHSA-N 285.373 0.933 0 40 CCAB NC(=O)Cn1cc(Nc2nccc(C(F)(F)F)n2)cn1 48271513 LXSJXYCVMYDKBS-UHFFFAOYSA-N 286.217 0.921 0 40 CCAB O=C1OCC[C@H]1OC(=O)[C@H]1COc2ccccc2O1 3317662 SHKSFKYRGGKUTN-GHMZBOCLSA-N 264.233 0.685 0 40 CCAB COc1ncccc1NC(=O)NCC(=O)N1CCCC1 48415275 WAUPHHMVTGVPLM-UHFFFAOYSA-N 278.312 0.834 0 40 CCAB Oc1ncnc2c(I)[nH]nc12 38678913 ISUILBBWIFGVFS-UHFFFAOYSA-N 262.010 0.663 0 40 CCAB in-vitro C[C@@H](NC(=O)c1cn(C2CCNCC2)nn1)[C@H]1CCCO1 71215414 JIIODNTUWJZWJO-ZWNOBZJWSA-N 293.371 0.500 0 40 CCAB CCC1CCC2(CC1)NC(=O)N(CC(=O)O)C2=O 4200491 HIGUZLALYBCEKD-UHFFFAOYSA-N 254.286 0.962 0 40 CCAB Cc1[nH]ncc1CCCNC(=O)N[C@H](C)c1nncn1C 65434123 AMVMUQVVXYLWDT-SNVBAGLBSA-N 291.359 0.840 0 40 CCAB O=c1[nH]c2ccccc2n(CCN2CCOCC2)c1=O 15379062 MSWWEVDXTOMRBH-UHFFFAOYSA-N 275.308 0.022 0 40 CCAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2nccs2)C1=O 7401083 IYMBWBHPGVKOIP-LBPRGKRZSA-N 294.336 0.802 0 40 CCAB CCOCCN1CCN([C@@H]2C[C@@H](C)OC2=O)CC1 69702165 IUWLYSBNRUIVKN-VXGBXAGGSA-N 256.346 0.345 0 40 CCAB O=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cnc[nH]1 70415482 YRLNQHNYJQMFLA-JTQLQIEISA-N 293.304 0.614 0 40 CCAB O=C(O)CCN1CCC(CCN2CCOCC2)CC1 71859384 WSRCUPQXMPXWFG-UHFFFAOYSA-N 270.373 0.895 0 40 CCAB NC(=O)NC(=O)CN(Cc1cccnc1)Cc1ccco1 97080449 AZXCNWWZDFNVJW-UHFFFAOYSA-N 288.307 0.872 0 40 CCAB CCc1nc([C@@H]2CCCN2C[C@H](O)COC)no1 72280946 BYBLZKLZWUOFHA-UWVGGRQHSA-N 255.318 0.776 0 40 CCAB OCCn1ncc2c(NC[C@@H](O)c3ccccc3)ncnc21 97199716 NZGJLNMQJMXMFT-CYBMUJFWSA-N 299.334 0.964 0 40 CCAB NC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccco1 408709412 SJAUAKGUHIVBQW-UHFFFAOYSA-N 287.275 0.633 0 40 CCAB OCCn1nnc(NCc2ccc(Cl)cc2)n1 95472027 XSNTUNOUBUGDHH-UHFFFAOYSA-N 253.693 0.931 0 40 CCAB CO[C@H](C)CCOC(=O)CSc1nnnn1C 95459581 HNNXDZJBUWZSLP-SSDOTTSWSA-N 260.319 0.270 0 40 CCAB CC(C)C[C@@H](O)CNC(=O)CN1CCCCC1=O 95966647 GYSYYFGCNWEVOB-LLVKDONJSA-N 256.346 0.522 0 40 CCAB Cc1ccc(OCC(=O)N[C@H]2CCC(=O)NC2=O)cc1C 89752733 OBYMWUYHLZLMRU-LBPRGKRZSA-N 290.319 0.604 0 40 CCAB O=C(/C=c1/sc2n(c1=O)CCCN=2)Nc1ccccc1 20523178 YQLDAQXTIUWOCK-PKNBQFBNSA-N 287.344 0.352 0 40 CCAB COc1cc(N2CCN(c3nccnc3C)CC2)ncn1 357443610 RUHOXWPABUJCFC-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB CCNC(=O)C(=O)NCc1ccc(OCC)cc1 408707886 MKPDYWLAVOKCHX-UHFFFAOYSA-N 250.298 0.838 0 40 CCAB COc1cc2c(cc1OC)C(=O)O[C@@H](C(=O)O)C2 64874299 GJZGKEXWPNUPMM-SNVBAGLBSA-N 252.222 0.870 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(=O)[nH]n1 30694926 QXZJRFMXFHAQGP-VIFPVBQESA-N 267.285 0.087 0 40 CCAB C[C@@H]1CCCCN1C(=O)C1CN(S(=O)(=O)C2CC2)C1 70818097 QUILGSGCCOAKSO-SNVBAGLBSA-N 286.397 0.811 0 40 CCAB CC1(C)O[C@@H]([C@@H](O)CO)[C@H]([C@H]2COC(C)(C)O2)O1 38328289 UISOMPJTKIBFPF-JXUBOQSCSA-N 262.302 0.011 0 40 CCAB CS(=O)(=O)NCCC(=O)NC[C@H]1Cc2ccccc2O1 42727137 PWJWQESGXSHAPL-LLVKDONJSA-N 298.364 0.046 0 40 CCAB C[C@H](OC[C@@H]1CCCCO1)C(=O)N[C@@H]1CCN(C)C1=O 152460730 DOKPXZKHYRTPOA-SDDRHHMPSA-N 284.356 0.308 0 40 CCAB CC(=O)N[C@@H]1CCCC[C@H]1N(CC(=O)O)C1CC1 79405177 GGNLZSJAXLXQDL-VXGBXAGGSA-N 254.330 0.983 0 40 CCAB NCC(=O)N1CCC[C@H]1c1nccnc1Nc1ncccn1 72367523 PWXILCCYNLXMSR-JTQLQIEISA-N 299.338 0.632 0 40 CCAB CCCCNc1ncc(CN[C@@H](C(=O)O)[C@H](C)O)cn1 218767411 DJIJAFKMVXJROD-GXSJLCMTSA-N 282.344 0.612 0 40 CCAB O=C(CNC(=O)Cn1ccccc1=O)NCc1ccccc1 32923039 PLTGEVRRESRYNK-UHFFFAOYSA-N 299.330 0.281 0 40 CCAB CC(C)n1cc(CN2CCN(C)[C@H](CCO)C2)cn1 42453732 PQUYRLXJSLCYCN-CQSZACIVSA-N 266.389 0.962 0 40 CCAB CC(=O)N(C1CC1)[C@@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 79418081 IDIDNHZWPKOUTI-OLZOCXBDSA-N 267.373 0.582 0 40 CCAB Cc1ncsc1C(=O)N1CCCn2nnnc21 329079152 BVTKVWPKNGNJHK-UHFFFAOYSA-N 250.287 0.489 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)NCc1nnc(C)o1 225651524 WOGOMBPMVCYENU-UHFFFAOYSA-N 278.268 0.015 0 40 CCAB CCO[C@@H]1COC2(CCN(S(=O)(=O)CC)CC2)C1 96048123 BWIKAYRYVCHKBH-NSHDSACASA-N 277.386 0.996 0 40 CCAB C[C@@H]1CN(c2ncnc3c2cnn3CCN)C[C@@H](C)O1 96524258 KRXBWQANHDQJPZ-NXEZZACHSA-N 276.344 0.399 0 40 CCAB O=C(N1CCCC1)N1CCOC2(CCNCC2)C1 96048928 LFLVPXWKVRQZHT-UHFFFAOYSA-N 253.346 0.657 0 40 CCAB OCCN1CCO[C@]2(CCCN(c3cnccn3)C2)C1 96226801 GCBRDQIWKSQZKB-CQSZACIVSA-N 278.356 0.140 0 40 CCAB CCn1cc(S(=O)(=O)N2CC[C@@]3(CCOC3)C2)cn1 96462491 SAOHSPYMEPCXNK-GFCCVEGCSA-N 285.369 0.704 0 40 CCAB O=C(CC1CCOCC1)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257336224 YNPDTQFRYGOWCQ-NQBHXWOUSA-N 257.330 0.194 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@@H](CC(=O)N(C)C)C1 585095383 UAJODOWZGSWNCC-KGYLQXTDSA-N 290.367 0.901 0 40 CCAB CS(=O)(=O)NCC(=O)NCC1(c2ccccc2)CC1 49032553 SNDWFCRKLCJWGB-UHFFFAOYSA-N 282.365 0.384 0 40 CCAB CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NC2CCC2)nn1 1549162688 VILURNLIIMJISN-OUCADQQQSA-N 294.399 0.846 0 40 CCAB CC(=O)N1CCN2CC(=O)Nc3ccccc3OC[C@H]2C1 1772594715 NYFXHGPHBGCBHF-GFCCVEGCSA-N 289.335 0.550 0 40 CCAB CO[C@@H]1OCC[C@@H](n2c(C)cc3c(N)ncnc32)[C@H]1O 5487756 QQNOXGJKYUANJP-GIPNMCIBSA-N 278.312 0.617 0 40 CCAB O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 18085028 HYGMHAYZUPHIHS-BKUVIOGVSA-N 256.261 0.520 0 40 CCAB Cn1ncnc1CN1CCC(COc2cnccn2)CC1 1848972469 KMZFKGZZOPBXCV-UHFFFAOYSA-N 288.355 0.896 0 40 CCAB CC[C@@H](C)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 23389815 ZIWIBFIYUHCWCS-MRVPVSSYSA-N 292.382 0.411 0 40 CCAB Cc1nc(C)c(C(=O)N2CC[C@](O)(CN(C)C)C2)s1 257298930 RNXSYMNSSWZBTF-ZDUSSCGKSA-N 283.397 0.899 0 40 CCAB O=C1CC2(CCN(C(=O)CC3(O)CCC3)CC2)CN1 1328665892 KGLKCEVEUWHOEO-UHFFFAOYSA-N 266.341 0.420 0 40 CCAB O=C(CCF)N1CC2(CCN(S(=O)(=O)C3CC3)C2)C1 1565554449 RMGYZDRMUKFBPX-UHFFFAOYSA-N 290.360 0.373 0 40 CCAB CN1CCN(n2c(O)nc(=S)c3c2CCC3)CC1 21010925 FUBYLLVNYWXFCQ-UHFFFAOYSA-N 266.370 0.690 0 40 CCAB CNC(=O)CN1CCC(NC(=O)C2CCC2)CC1 46448323 GVBREYKTQJXAAR-UHFFFAOYSA-N 253.346 0.113 0 40 CCAB COCCNC(=O)Cn1cc(-c2ccccc2)nn1 122929298 ZTMKLRIJKBFGTF-UHFFFAOYSA-N 260.297 0.708 0 40 CCAB CN(C)[C@H](CNC(=O)c1ccc(O)nn1)c1ccco1 40459539 WRYYCMUBFJJXRK-SNVBAGLBSA-N 276.296 0.808 0 40 CCAB CN(C(=O)/C=C/c1ccncc1)[C@@H]1CCS(=O)(=O)C1 32350017 NWKGXERBQCWPGT-QAVQXKDTSA-N 280.349 0.740 0 40 CCAB CN1CCN(c2c(NCc3ccncc3)c(=O)c2=O)CC1 101687669 BFGKXIVGKJZKNZ-UHFFFAOYSA-N 286.335 0.042 0 40 CCAB O=C(NC1CCN(c2ncccn2)CC1)C1(O)CCCC1 32931418 DBDBWLZONLPYDM-UHFFFAOYSA-N 290.367 0.867 0 40 CCAB O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 32912785 NQIHZGWNTNIHRL-WPRPVWTQSA-N 295.316 0.565 0 40 CCAB O=C1NC(=O)C2(CCN(c3ccccc3)CC2)C(=O)N1 1705170 RRPZDHURSNZTGP-UHFFFAOYSA-N 273.292 0.639 0 40 CCAB CC(C)On1c(SCC(N)=O)nc2ccccc2c1=O 534168 GBNRXMLFJIBQNN-UHFFFAOYSA-N 293.348 0.811 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1ccc2c(c1)OCO2 3437016 OGZKIYMBBBCJTN-UHFFFAOYSA-N 293.275 0.431 0 40 CCAB CCN(CC)C[C@@H](O)Cn1cnc2c(S)ncnc21 6382464 XJAZSMMQNWCKHE-SECBINFHSA-N 281.385 0.818 0 40 CCAB COC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 100165843 ORKAAUQOTCPXKD-SCZZXKLOSA-N 292.222 0.243 0 40 CCAB COc1ccccc1O[C@H](C)C(=O)N1CCN(C=O)CC1 8480006 QWUJGWJOYTVNPZ-GFCCVEGCSA-N 292.335 0.763 0 40 CCAB CCOC(=O)c1cc(C(=O)N2CCOCC2)nn1C 12397060 DJSCYNGEVIKCIA-UHFFFAOYSA-N 267.285 0.069 0 40 CCAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NCC1CC1 24864255 BXTAERRUXXXYCY-UHFFFAOYSA-N 276.292 0.671 0 40 CCAB CN1CCO[C@H](CNC[C@@H](O)c2ccccc2)C1 106666525 AVYFCIWTWQBXQM-ZIAGYGMSSA-N 250.342 0.640 0 40 CCAB Cc1cnc(C(=O)NC[C@@H]2CN3CCC[C@H]3CO2)cn1 106633585 YHGMGMOGDZUIBG-NWDGAFQWSA-N 276.340 0.378 0 40 CCAB COc1cccc(N(C)S(=O)(=O)c2cnn(C)c2)n1 55986207 GBAFRTMWJLPVHP-UHFFFAOYSA-N 282.325 0.649 0 40 CCAB CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)NC)n1 26423771 ZNRDJQXNHCOGRJ-ZETCQYMHSA-N 255.343 0.949 0 40 CCAB CCCn1[nH]cc/c1=N\C(=O)CN1CCC[C@H]1CO 102730509 UWDKEEMJDQEPMM-NUFCYMDASA-N 266.345 0.110 0 40 CCAB NCCCCCCNC(=S)NC1=CCS(=O)(=O)C1 100850273 IFWPTAIWKLMEQG-UHFFFAOYSA-N 291.442 0.282 0 40 CCAB C[C@H](CO)NC(=O)NCc1ccnc(N2CCOCC2)c1 44953883 LZMRKMYNUZODHI-LLVKDONJSA-N 294.355 0.098 0 40 CCAB CCN(CC(=O)NC)C(=O)c1ccnc(N(C)C)c1 44952386 ZRQKVJJDVAWWIY-UHFFFAOYSA-N 264.329 0.356 0 40 CCAB O=C(O)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)O 59983550 RXAPEKGEGBZBNC-VIFPVBQESA-N 269.228 0.412 0 40 CCAB NC[C@H]1CN(C(=O)COc2ccc(Cl)cc2)CCO1 11887339 NWJOGTYOYAZNJV-LBPRGKRZSA-N 284.743 0.905 0 40 CCAB CS(=O)(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 4158633 GQFNKQRCDYPYFT-NSHDSACASA-N 289.378 0.640 0 40 CCAB CC(C)N1C[C@@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2C1 67897139 OABCZSZNVDRHKF-KGLIPLIRSA-N 275.352 0.902 0 40 CCAB biogenic,in-vitro CCN(C(=O)COc1ccc(F)cc1)[C@@H]1CC(=O)NC1=O 65625237 DBGSGXFZDGVNBC-LLVKDONJSA-N 294.282 0.468 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](Nc2cccc3cccnc23)C1 4623848 QAWKUZGCLXNIGF-VXGBXAGGSA-N 278.333 0.805 0 40 CCAB CN(C)S(=O)(=O)CC(=O)Nc1ccccc1F 96010319 FBHXHWMJNHEZEA-UHFFFAOYSA-N 260.290 0.656 0 40 CCAB COCCNC(=O)COCC(=O)Nc1ccc(C)cc1 9669292 LFIJXVSKPYFLSV-UHFFFAOYSA-N 280.324 0.713 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)c1ccccc1F 8058235 CIVLCRKAYFEBGY-UHFFFAOYSA-N 274.317 0.629 0 40 CCAB Cc1nccc(C(=O)N2CCc3nnc(N(C)C)cc3C2)n1 70005693 YOXWRQAPWZOPJB-UHFFFAOYSA-N 298.350 0.840 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(CCN2CCCC2=O)CC1 69630561 JAFDCYOAQOMDMI-CQSZACIVSA-N 297.443 0.633 0 40 CCAB CN(C)C(=O)CNS(=O)(=O)c1ccc(F)c(Cl)c1 8516503 ORWHZGVXTLJVGT-UHFFFAOYSA-N 294.735 0.846 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)C2CCCC2)CC1 69739907 IDEGCLMPMPBCBV-AWEZNQCLSA-N 284.400 0.718 0 40 CCAB C[S@](=O)C[C@@H](NC(=O)C(=O)NC1CC1)c1ccccc1 72306128 DAKRMXISZVYOOY-MPBGBICISA-N 294.376 0.501 0 40 CCAB C[C@@H](NC(=O)c1cc2c(cc1O)CCCC2)C(N)=O 96999500 HHRPKFXPUNJMHC-MRVPVSSYSA-N 262.309 0.875 0 40 CCAB Cc1cc(N2CC[C@H](N[C@H](C)[C@@H]3CCCO3)C2=O)n(C)n1 97108860 KPXORUPPROKSSE-AGIUHOORSA-N 292.383 0.991 0 40 CCAB Cc1nc(C)n(-c2ccccc2NC(=O)Cn2cnnn2)n1 95418795 MLMHAUSQRHALER-UHFFFAOYSA-N 298.310 0.509 0 40 CCAB O=C(C[C@@H](C(=O)O)N1CCNCC1)Nc1cccc(F)c1 22592993 TXYGTYBQBXNEGR-LBPRGKRZSA-N 295.314 0.513 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@@H]1c1ccnc(N)n1 72348501 NZRDWGVJZXMLLZ-SECBINFHSA-N 271.346 0.002 0 40 CCAB COC[C@](C)(O)CNC(=O)/C=C/c1ccc2c(c1)OCO2 70643928 GELIFNBJCQRBFK-CSPWOOARSA-N 293.319 0.942 0 40 CCAB CCn1cc(CN2C[C@H]3C[C@@H](O)CN3C[C@@H]2C)c(C)n1 72397621 UOKYUADQWROVLG-NILFDRSVSA-N 278.400 0.851 0 40 CCAB C[C@H]1CN(c2cc(N3CCNCC3)ncn2)C[C@H](C)O1 38478081 ZQOCAEVYYFOPHX-RYUDHWBXSA-N 277.372 0.500 0 40 CCAB COCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 72237961 AYWDJGAEJUZNGU-KGLIPLIRSA-N 292.335 0.348 0 40 CCAB CCCCNc1ncc(CN[C@H](CC(N)=O)C(=O)O)cn1 218763850 NTTIFIYCPRVWFR-SNVBAGLBSA-N 295.343 0.107 0 40 CCAB COc1ccc(O[C@H]2CCN(C(=O)c3ccno3)C2)nn1 225433037 JZHOZHUQEZAQQV-VIFPVBQESA-N 290.279 0.767 0 40 CCAB CS(=O)(=O)N[C@H](CC(N)=O)c1ccc(F)cc1 225944573 LWRRYMRNMBOTCJ-SECBINFHSA-N 260.290 0.291 0 40 CCAB CN(C)C(=O)N1CCn2c(Cn3cccn3)cnc2C1 96061824 OGLTYNZEYYTTJA-UHFFFAOYSA-N 274.328 0.625 0 40 CCAB CN(C)C(=O)[C@H]1CCNC[C@@H]1NC(=O)OC(C)(C)C 96510341 SVPZAFDSPURKHQ-UWVGGRQHSA-N 271.361 0.577 0 40 CCAB CS(=O)(=O)C[C@]1(c2ccccc2F)OC[C@@H](CO)O1 96531699 LVXDHBJWHDLWGL-SKDRFNHKSA-N 290.312 0.431 0 40 CCAB COc1ccccc1[C@@H]1CN(CC(N)=O)CCN1C 248153305 UXMXHOPYDQYYAB-LBPRGKRZSA-N 263.341 0.469 0 40 CCAB CC(C)n1nccc1CN1CC[C@H]2OCC(=O)N(C)[C@H]2C1 257215330 CPPSXBOMJVRGQU-UONOGXRCSA-N 292.383 0.896 0 40 CCAB COc1cccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1 44456463 KGVDCMRJLXDXCK-SNVBAGLBSA-N 283.349 0.860 0 40 CCAB CCCCn1c(NC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C 36693353 CMTKBPNDQNCPRJ-QMMMGPOBSA-N 295.343 0.016 0 40 CCAB CCNC(=O)COc1cccc(NC(=O)NC)c1 48476794 RVOVNZSBJBULTQ-UHFFFAOYSA-N 251.286 0.953 0 40 CCAB C[C@@H](CN)CCCNCC(O)CNCCC[C@@H](C)CN 87489454 YKYOJXILWUKSDW-ZIAGYGMSSA-N 288.480 0.277 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)Cc1cccs1 88374102 MZRBOKIMJJJKLA-VIFPVBQESA-N 255.295 0.603 0 40 CCAB COCCn1c(=O)n(CC(=O)NC(C)C)c2cccnc21 12220228 VXGIPQBVUDFPBO-UHFFFAOYSA-N 292.339 0.369 0 40 CCAB CCOC(=O)Nc1nc(=O)cc(C(=O)OC)s1 16682086 ZJKMNSUJTLIHIU-UHFFFAOYSA-N 258.255 0.858 0 40 CCAB O=C(C1CN(CC(=O)n2cccn2)C1)N1CCCCC1 19748570 LPOBLKWCNXDPJT-UHFFFAOYSA-N 276.340 0.468 0 40 CCAB O=C(NC[C@@H]1CCCO1)NCC1(O)CCOCC1 225555390 ACHSYXHETPBDBU-JTQLQIEISA-N 258.318 0.006 0 40 CCAB CCS(=O)(=O)N1CC[C@@H](Oc2ncc(F)cn2)C1 390829255 XVLONJNWGKJBNW-SECBINFHSA-N 275.305 0.419 0 40 CCAB CN(C)S(=O)(=O)NCc1ccn(Cc2ccccc2)n1 225454014 JFOBPQVRZQVMIK-UHFFFAOYSA-N 294.380 0.827 0 40 CCAB CN(C)[C@@H]1COC2(CCN(C(=O)c3csnn3)CC2)C1 1565554064 QOINQTHFRPGUMT-JTQLQIEISA-N 296.396 0.863 0 40 CCAB CN1CC[C@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@H]21 1565544536 KKYXZESWMBPGBB-GXFFZTMASA-N 263.316 0.926 0 40 CCAB O=C1NCCCC[C@H]1Nc1ccc2[nH]c(=O)[nH]c2c1 30005756 FJWULBFQTBASDM-SNVBAGLBSA-N 260.297 0.937 0 40 CCAB COc1cc(CNC(=O)CNC(=O)c2ccoc2)ccn1 32914428 VXUAIQAKDIXNLJ-UHFFFAOYSA-N 289.291 0.729 0 40 CCAB Cc1cc(C)n2c(c1)nc1c2c(=O)n(C)c(=O)n1C 268643 HYXYOOXABPRFRA-UHFFFAOYSA-N 258.281 0.502 0 40 CCAB CCn1nnc(NC(=S)NC(=O)c2ccco2)n1 557636 LZDXIPPKURPRNQ-UHFFFAOYSA-N 266.286 0.413 0 40 CCAB COC(=O)C(NC(C)=O)(Nc1ccccc1)C(=O)OC 500918 HZVZOVOZDJMGFD-UHFFFAOYSA-N 280.280 0.277 0 40 CCAB C[C@H]1CN(CC(=O)N2CCC3(CC2)OCCO3)C[C@H](C)O1 79797129 KEZBYQCDVURPKH-STQMWFEESA-N 298.383 0.461 0 40 CCAB CNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 22273254 OERNFHOHISKBJE-UHFFFAOYSA-N 276.745 0.852 0 40 CCAB C[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)O 2556669 JBGCVTHXXTVYIP-NXEZZACHSA-N 294.307 0.891 0 40 CCAB COc1ccc(NC(=O)CN2CCN(C)CC2)cc1 22457409 RGFYOWVQYPTGHL-UHFFFAOYSA-N 263.341 0.881 0 40 CCAB OC[C@@H]1O[C@H](n2c(=S)[nH]c3ccccc32)[C@H](O)[C@@H]1O 4823944 OXGXCRSYEUEDAE-ZDCRXTMVSA-N 282.321 0.310 0 40 CCAB C[C@H](NCCCN(C)C)C(=O)NCc1ccco1 4969397 XFPCWFNVCHLWNJ-NSHDSACASA-N 253.346 0.826 0 40 CCAB Cc1cccc(C(=O)N[C@@H](C)CN2CCOCC2)n1 46889807 RWBHZDJCZZCFTN-LBPRGKRZSA-N 263.341 0.841 0 40 CCAB O=C(O)Cc1csc(NC(=O)c2ccc(O)nn2)n1 37433685 JUMFFHXKWDNRRS-UHFFFAOYSA-N 280.265 0.518 0 40 CCAB in-vitro NC(=O)CN(c1ccccc1)[C@@H]1SC(=O)NC1=O 1317997 WRITZXLKGJYJMM-SNVBAGLBSA-N 265.294 0.287 0 40 CCAB COc1ccc([C@H]2NC(=S)N=C(N)N2)cc1OC 34926939 WFIADKIVWBSGKP-SECBINFHSA-N 266.326 0.495 0 40 CCAB Cn1nc2c(cc1=O)CN(CCc1ccccn1)CC2 72302366 JSJBOFRVICWTNN-UHFFFAOYSA-N 270.336 0.776 0 40 CCAB COCc1cc(C(=O)NCc2c[nH]nc2C)no1 72301832 URQZFAQHTDDUDH-UHFFFAOYSA-N 250.258 0.783 0 40 CCAB CC(C)=CCS(=O)(=O)Cc1nnnn1C1CC1 58133119 NSODBRPQQKMCSH-UHFFFAOYSA-N 256.331 0.889 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(NC(N)=S)C2=O 100936542 VXPVODZYWGCLRZ-KGFZYKRKSA-N 255.343 0.546 0 40 CCAB CC[C@@H]1CCCCN1S(=O)(=O)N1CCOCC1 44896089 VJEJMMPMBWVAPR-LLVKDONJSA-N 262.375 0.828 0 40 CCAB O=C(Cn1cccn1)N1CCCN(C[C@H]2CCCO2)CC1 44916249 DWOUVWYACAEOEH-CQSZACIVSA-N 292.383 0.596 0 40 CCAB CNC(=O)CN(C)C(=O)c1cnc(-c2ccccc2)nc1 58423226 GXMZUVDMZAOXER-UHFFFAOYSA-N 284.319 0.962 0 40 CCAB CCCn1nc(C(=O)N2C[C@@H](C)OC[C@@H]2C)ccc1=O 45445447 UQAFJXMNGVLOOY-WDEREUQCSA-N 279.340 0.903 0 40 CCAB Cc1ccc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)cn1 29198588 AARXONOGQUAROC-LBPRGKRZSA-N 297.380 0.544 0 40 CCAB CCOC(=O)NC(=O)CSc1nnnn1C1CC1 12869054 QRJBCAKWXOJVBO-UHFFFAOYSA-N 271.302 0.373 0 40 CCAB COCCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 21880966 XPEWAMKGIWWRQP-UHFFFAOYSA-N 298.364 0.886 0 40 CCAB CCNC(=O)CN1CCN(Cc2nc(C(C)C)no2)CC1 29674728 CLUWYYTYTUJFCY-UHFFFAOYSA-N 295.387 0.447 0 40 CCAB C[C@H]1NC(=O)c2nnn3c4ccc(Cl)cc4c(=O)n1c23 67321009 ICQOWARMTPDQMP-YFKPBYRVSA-N 289.682 0.960 0 40 CCAB CN(Cc1ccccc1)S(=O)(=O)c1cnc(O)[nH]c1=O 5375907 IIANXRDIGJJDOA-UHFFFAOYSA-N 295.320 0.296 0 40 CCAB O=C([C@H]1CC(c2ccccc2O)=NO1)N1CCOCC1 4505215 GPTBCPZNNDYTFG-CYBMUJFWSA-N 276.292 0.744 0 40 CCAB COC(=O)CCNC(=O)CN(C[C@@H]1CCOC1)C1CC1 97325284 HHQADFPTOXOHSY-NSHDSACASA-N 284.356 0.167 0 40 CCAB COC[C@@H]1CCCN1Cc1nc(N)nc(N(C)C)n1 83243404 OMKZBPMFDRCRNP-VIFPVBQESA-N 266.349 0.131 0 40 CCAB O=C(O)COCC(=O)N1CCN(c2ccccc2F)CC1 4677883 RFQNSAMFWRGXAV-UHFFFAOYSA-N 296.298 0.576 0 40 CCAB CNC(=O)NC(=O)CSc1nnc2ccccn12 6637370 AZSAOKLQYBTLMD-UHFFFAOYSA-N 265.298 0.277 0 40 CCAB Cc1noc(N)c1C(=O)O[C@@H](C)C(=O)NCC(F)(F)F 14676377 OZFCSCALGBDCSR-YFKPBYRVSA-N 295.217 0.789 0 40 CCAB CC(=O)O[C@@H](C)C(=O)NS(=O)(=O)c1ccccc1 4755038 RKAZEGKYWYBWKW-QMMMGPOBSA-N 271.294 0.443 0 40 CCAB CC[C@H](C)[C@H](CO)NC(=O)C(=O)N[C@@H](CO)[C@@H](C)CC 4996435 LPWFXIFNLFUAHS-BJDJZHNGSA-N 288.388 0.033 0 40 CCAB COc1cccc([C@H](O)CN2CCN(C)CC2)c1 19785048 QPCXQZXXRRDGKE-CQSZACIVSA-N 250.342 0.976 0 40 CCAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC1 16445206 IAOUIXDLCCILQW-SNVBAGLBSA-N 297.380 0.757 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(C(=O)C3CCCCCC3)C2)N1 72290620 RZYGJFGQHHPOEP-AWEZNQCLSA-N 279.340 0.767 0 40 CCAB C[C@H](C(=O)N[C@@H]1CCCC[C@@H]1O)N1CCSCC1 95441367 JTDXAMVKJQVQOI-UTUOFQBUSA-N 272.414 0.843 0 40 CCAB Cc1nn(C(F)F)c(C)c1CC(=O)O[C@H](C)C(N)=O 95955663 CDMIMNDYGNBJBB-SSDOTTSWSA-N 275.255 0.855 0 40 CCAB CC(C)OCCN1CCN(C(=O)c2cc[nH]n2)CC1 74390349 FPRUUGCHFNXYMJ-UHFFFAOYSA-N 266.345 0.593 0 40 CCAB Cc1ccc(C(=O)N[C@@H]2CCCCNC2=O)c(=O)[nH]1 75120374 OCVVQVOEEUJGJW-SNVBAGLBSA-N 263.297 0.082 0 40 CCAB COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1S(C)(=O)=O 217897080 QMYLXFDMTWSOQM-KXUCPTDWSA-N 261.343 0.752 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CO 218420462 RMAFVSWNPSFVRM-DCAQKATOSA-N 275.757 0.540 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(CN)CN 218397503 SLCOTDBYPMEJOA-GHMZBOCLSA-N 272.345 0.240 0 40 CCAB CC(=O)OCC(=O)CCN1C(=O)c2ccccc2C1=O 71405362 IWXLHYLXUILQPZ-UHFFFAOYSA-N 275.260 0.805 0 40 CCAB COc1ccc([C@H]2CN(CC(N)=O)CCN2C(C)=O)cc1 72366602 YPUGKTSDRXXAQW-CQSZACIVSA-N 291.351 0.386 0 40 CCAB Cc1cccnc1N1CCCN(S(C)(=O)=O)CC1 73633238 MQTLAKONHIHBRA-UHFFFAOYSA-N 269.370 0.862 0 40 CCAB COC(=O)CN1CCN(c2nc(C)cnc2C)CC1 195563660 FHVBPMSGYZYCDE-UHFFFAOYSA-N 264.329 0.388 0 40 CCAB Cn1c(N2CCC[C@H](C(=O)O)C2)nc2c(c1=O)CCCC2 96516835 MQRRLSFDLKEOLN-JTQLQIEISA-N 291.351 0.960 0 40 CCAB O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CN1CC1CC1 96080656 UMCVBKWBKRFOPN-PWSUYJOCSA-N 284.381 0.279 0 40 CCAB O=C1NCCO[C@H]2CN(Cc3cccnc3)CC[C@@H]12 96107058 UTOPUMWJOWLXHV-OLZOCXBDSA-N 261.325 0.419 0 40 CCAB COC[C@@H]1C(=O)NCC12CCN(Cc1cc(C)on1)CC2 96206909 XMWBPNNFFUABGY-CYBMUJFWSA-N 293.367 0.958 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)c1ncccn1)C2 247929689 FMTAGTFURWOQNU-SECBINFHSA-N 265.338 0.823 0 40 CCAB Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)N(C)C)C2)n1 257332166 XWBFZCLOAALYRR-SECBINFHSA-N 258.347 0.314 0 40 CCAB Cn1nccc1C(=O)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O 257255364 KHDZSOSMJSCFKT-YRGRVCCFSA-N 292.383 0.528 0 40 CCAB CC(C)(C)C(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1 96202602 GDZMNGXUNKQFCB-UHFFFAOYSA-N 274.386 0.526 0 40 CCAB CCOC(=O)c1cn(C)nc1CN1CCOCC1 575441315 CDRCQDGOKSKBTD-UHFFFAOYSA-N 253.302 0.429 0 40 CCAB Cc1cccc(C[C@]2(CO)CN(CCC(N)=O)CCO2)c1 585275470 FCAKSJCUXVRFNK-MRXNPFEDSA-N 292.379 0.476 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CCCC2)C1 29207304 CMZQBMBYWOXJOA-NSHDSACASA-N 274.386 0.717 0 40 CCAB CN(C)S(=O)(=O)CCCSc1nnc(N)s1 57743039 LWBYTTJONFHIQK-UHFFFAOYSA-N 282.416 0.494 0 40 CCAB CC(C)OCCS(=O)(=O)N1CCN(CC2CC2)CC1 75093626 JHKYGSINASAHDT-UHFFFAOYSA-N 290.429 0.769 0 40 CCAB C[C@H]1CN(C(=O)C2=COCC2)C[C@H]1N1CCOCC1 76056124 NPDWNYOZIAZJQU-WCQYABFASA-N 266.341 0.470 0 40 CCAB CCCC[C@@H](NC(N)=O)C(=O)N1CCN(C)C[C@@H]1C 89950192 BKXQIFXVQUBXDU-WDEREUQCSA-N 270.377 0.376 0 40 CCAB CC[C@H](C)[C@H](NC(=O)c1ccn(C)c(=O)c1)C(=O)OC 84721549 YGWIDCGTRRVBAW-CABZTGNLSA-N 280.324 0.703 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccccc2F)C1=O 5006566 LOLOCCLUMFOEOY-UXBLZVDNSA-N 278.239 0.891 0 40 CCAB Cc1cc2c(cc3c(=O)n(CC(=O)O)nc(C)n32)o1 12115488 IAMRUWMSJCTWSD-UHFFFAOYSA-N 261.237 0.944 0 40 CCAB COc1ccc(/C=C/C(=O)O)cc1S(N)(=O)=O 12970891 FCBAZVFULZYDEN-HWKANZROSA-N 257.267 0.440 0 40 CCAB COC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 16454942 TUBPEXYLNVFUNP-ZDUSSCGKSA-N 280.255 0.766 0 40 CCAB NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1 16922797 BPHLTLXWLVICLX-CYBMUJFWSA-N 285.303 0.614 0 40 CCAB CCN(CC(N)=O)S(=O)(=O)c1ccc(OC)c(C)c1 19929554 JEZTWJIIBALIQO-UHFFFAOYSA-N 286.353 0.500 0 40 CCAB COCCN1CCO[C@H]2CN(C(=O)c3cc[nH]c3)C[C@H]21 1565551323 OUNONMDERYKCHO-OLZOCXBDSA-N 279.340 0.186 0 40 CCAB COCCN1CCC2(C1)CN(C(=O)c1csnn1)C2 1365525132 CEKIMWDRUKHURU-UHFFFAOYSA-N 282.369 0.332 0 40 CCAB Cc1ccc(CNCCNS(C)(=O)=O)cc1C 37241640 UQJHCYFKZMGUJL-UHFFFAOYSA-N 256.371 0.942 0 40 CCAB NC[C@@H]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 50246928 FGJFSYSIHQKDCA-QMMMGPOBSA-N 276.308 0.934 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc2cn[nH]c12 40490354 IGHANIGTPDBYTA-VIFPVBQESA-N 279.321 0.480 0 40 CCAB O=C(NC1CCN(c2ncccn2)CC1)[C@@H]1CCCO1 40529266 DIWZMWQIRJQCBN-LBPRGKRZSA-N 276.340 0.741 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)NCCC2=CCCCC2)CCO1 51675234 WMDDXJOJUATQHQ-LBPRGKRZSA-N 281.356 0.773 0 40 CCAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)O)C2=O)c1 21955263 FYOGZSYRWAKAAT-CYBMUJFWSA-N 278.264 0.547 0 40 CCAB COc1ccc(CNc2cn[nH]c(=O)n2)cc1OC 11991519 VGDPBPXVWQLVSR-UHFFFAOYSA-N 262.269 0.794 0 40 CCAB C[C@H]1COCCN1Cc1nnnn1Cc1ccccc1 46775397 YMWVDEJNQWJJSS-LBPRGKRZSA-N 273.340 0.942 0 40 CCAB O=C1NC(=O)C2=Cc3cc(Cl)ccc3O[C@@]2(O)N1 3013275 IFYGMJFMXPCNAC-LLVKDONJSA-N 266.640 0.601 0 40 CCAB CC(C)CCNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 4687779 JJJBNJRVJOUMLY-LLVKDONJSA-N 276.402 0.820 0 40 CCAB CC(C)N1C[C@@H](C(=O)N[C@H](C)Cn2cccn2)CC1=O 42369238 IMQBAJQCJQKXHO-NEPJUHHUSA-N 278.356 0.645 0 40 CCAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCNC(=O)C1 23420740 NESNJPIFQULWGS-UHFFFAOYSA-N 292.383 0.657 0 40 CCAB CC(C)c1ccc(CNC(=O)C(=O)NCCO)cc1 9235780 YOTHUEBHUJNVQU-UHFFFAOYSA-N 264.325 0.535 0 40 CCAB CCOC(=O)Cc1csc(Cn2cncn2)n1 1400162 DUMDELBNHJQADJ-UHFFFAOYSA-N 252.299 0.889 0 40 CCAB CSCC(=O)N1CC[C@@H]2OCCN(C(C)=O)[C@H]2C1 108526307 ZJSQCTYHNDSSHH-QWRGUYRKSA-N 272.370 0.198 0 40 CCAB NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1 48234701 UKXMZVOCGGZMEO-SECBINFHSA-N 286.328 0.712 0 40 CCAB O=C(c1cnccn1)N1CCC(CN2CCOCC2)CC1 44944474 RSYVOYVIKNZCDZ-UHFFFAOYSA-N 290.367 0.661 0 40 CCAB COC[C@H](C)NC(=O)CSc1nnnn1C1CC1 12776532 VYRXFXAMCAEBJN-ZETCQYMHSA-N 271.346 0.251 0 40 CCAB N#Cc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O 2443420 XHORVXDSTBICDQ-LMOYCYGVSA-N 296.282 0.929 0 40 CCAB COCCNC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 48355654 OIMCKMGEHLCRLO-JTQLQIEISA-N 280.299 0.941 0 40 CCAB CCc1nnsc1C(=O)N1CCN(C(=O)C2CC2)CC1 12846813 RHZYCFMCEIIHOC-UHFFFAOYSA-N 294.380 0.795 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)c3cccc(F)c3)CC2)N1 12982891 YIULGULDEBOTOK-UHFFFAOYSA-N 291.282 0.640 0 40 CCAB COC[C@@H](C)NC(=O)COc1ccc(C(=O)O)cc1 13034872 DMNLOIWMGWZQCZ-SECBINFHSA-N 267.281 0.915 0 40 CCAB NC(=O)c1nnn(Cc2ccc(Br)cc2)c1N 3884548 LQCVEULUACPRSY-UHFFFAOYSA-N 296.128 0.770 0 40 CCAB O=C(CN1CCO[C@H]2CCCC[C@H]21)N1CCNC1=O 49068266 KVNWWUBBRANBCW-MNOVXSKESA-N 267.329 0.182 0 40 CCAB CCOC(=O)C(=N)NNc1ccc(C(=O)O)cc1 4679870 XFVJXIJYUMDPHE-UHFFFAOYSA-N 251.242 0.842 0 40 CCAB CCOC(=O)n1nnc2c(C(=O)NC)ncn2c1=S 4818016 FRPYADOLTAGYBX-UHFFFAOYSA-N 282.285 0.019 0 40 CCAB O=C([C@@H]1CCCO1)N1CCN(c2cncc(Cl)n2)CC1 68658414 ZQMXHXBIOJNMHS-JTQLQIEISA-N 296.758 0.958 0 40 CCAB COc1ccc(CC(=O)NCC(=O)NC(C)C)cc1 8165665 UBAXKOQSQOAIII-UHFFFAOYSA-N 264.325 0.879 0 40 CCAB CCO[C@@H](C)C(=O)NS(=O)(=O)c1cccnc1 69573402 ASWQTXZMSFOLFG-QMMMGPOBSA-N 258.299 0.312 0 40 CCAB C[C@@H](O)CN1CCN(CCC(=O)NC2CCCC2)C[C@H]1C 72279669 MAXZMHOPYZPWFU-ZIAGYGMSSA-N 297.443 0.822 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1CNCc1ccccn1 95435713 CIWGLCOULCJQFI-GFCCVEGCSA-N 269.370 0.595 0 40 CCAB Cc1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)n1C 88373473 RNOIVMOUSUAXTN-SNVBAGLBSA-N 252.270 0.259 0 40 CCAB O=C(CCc1nc[nH]n1)NCc1ccc2c(c1)OCO2 75105302 WXLYYGVFOBDNGP-UHFFFAOYSA-N 274.280 0.782 0 40 CCAB CN1CCc2nc(NCc3ccco3)[nH]c(=O)c2C1 72415035 RBOCWJZAQIBOEF-UHFFFAOYSA-N 260.297 0.963 0 40 CCAB Cc1ccc(NC(=O)C(=O)N(C)CCN2CCCC2)cn1 124204943 RAHJTLVVRBJDSE-UHFFFAOYSA-N 290.367 0.883 0 40 CCAB CCS(=O)(=O)NCC1CCN(c2cnccn2)CC1 70922891 XXABQGIRYLAIKV-UHFFFAOYSA-N 284.385 0.632 0 40 CCAB C[C@H](CNC(=O)Cn1cnnn1)c1ccsc1 73371943 MOZCKCKTDMJVTD-MRVPVSSYSA-N 251.315 0.655 0 40 CCAB Cc1cc(=O)c(OCC(=O)Nc2cnn(C)c2)co1 72401971 IBRYNGLXOWTSKQ-UHFFFAOYSA-N 263.253 0.699 0 40 CCAB COc1ncc(C2=NO[C@](C)(C(=O)NC(C)C)C2)cn1 226082678 MUZMLXSSRLQKRY-ZDUSSCGKSA-N 278.312 0.893 0 40 CCAB CC(C)[C@H](NC(=O)c1ccc[nH]1)C(=O)N1CCOCC1 84273853 UEGUPUURSLXCLG-LBPRGKRZSA-N 279.340 0.628 0 40 CCAB CCS(=O)(=O)CCn1cncc(Br)c1=O 90765257 KFYOGIOKXWGBPV-UHFFFAOYSA-N 295.158 0.441 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccccc1C 96525255 GIVJOZGVHNWQCA-VXGBXAGGSA-N 257.355 0.790 0 40 CCAB O=C(c1ccsc1)N1CC(N2C(=O)CNC2=O)C1 253471942 GRTYDUFYCOFHTC-UHFFFAOYSA-N 265.294 0.124 0 40 CCAB CNCC(=O)N1CCC[C@H](Cc2cnc(NC)cn2)CC1 257201859 AJIRUMJDCVUJBK-LBPRGKRZSA-N 291.399 0.909 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1cnc(C2CC2)nc1 257261390 LHCPJSOJMGAOCZ-IJLUTSLNSA-N 277.324 0.358 0 40 CCAB Cc1cc(C)n(-c2cc(NC(=O)Cn3cncn3)ncn2)n1 90614274 QNMSEDCKUPGDAK-UHFFFAOYSA-N 298.310 0.509 0 40 CCAB O=C(NCCn1ccnc1-c1cnccn1)[C@H]1CCOC1 575607113 XGVPCMUYULEDHM-NSHDSACASA-N 287.323 0.493 0 40 CCAB COc1ncnc2c1CCN(C(=O)CC1(O)CCC1)CC2 585110482 GDWJTWCEVHFTIJ-UHFFFAOYSA-N 291.351 0.718 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](CN(C)C)C1 585095432 XQNNNUSUPLOPDR-RTXFEEFZSA-N 262.357 0.984 0 40 CCAB O=C([C@H]1C[C@@H](O)CN1)N1CCN(c2ccccc2F)CC1 37746706 QUQRGGZLCSXUPP-DGCLKSJQSA-N 293.342 0.197 0 40 CCAB O=C(CCN1C(=O)CCC1=O)NCCc1ccccc1 1564529 AAAPTOUCGGQELT-UHFFFAOYSA-N 274.320 0.884 0 40 CCAB COCC(=O)N1CCC[C@@H](Oc2ccnc(C)n2)C1 575606223 TTYKQPLACKXLDQ-LLVKDONJSA-N 265.313 0.801 0 40 CCAB C[C@@H]1CCC[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)[C@@H]1O 5082347 QBQZXZIYUPVIFD-IDTAVKCVSA-N 269.341 0.587 0 40 CCAB CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O 5167467 DMEAHHGMZZKXFD-ZDUSSCGKSA-N 259.309 0.961 0 40 CCAB COc1cc(Cc2nnc(N)nc2O)cc(OC)c1OC 18208800 XHMXYVPLPZCNGI-UHFFFAOYSA-N 292.295 0.776 0 40 CCAB Cc1cc(CN(C)C(=O)c2cccn3nnnc23)n[nH]1 19117440 MLDRUPRSIPKPOM-UHFFFAOYSA-N 271.284 0.428 0 40 CCAB O=C(/C=C/c1ccc(Cl)cc1)NC[C@H](O)CO 1601531 CJBXEOMUTIFZMI-GQOHGMTASA-N 255.701 0.823 0 40 CCAB Cc1ccccc1OCCNC(=O)c1nonc1N 3617622 XJKQZFWMFZMBEI-UHFFFAOYSA-N 262.269 0.769 0 40 CCAB COC(=O)CNC(=O)COC(=O)/C=C/c1ccc(F)cc1 12487868 NZMIHYGDWIQZRH-QPJJXVBHSA-N 295.266 0.671 0 40 CCAB CN(Cn1c(=O)oc2ccccc21)[C@H]1CCS(=O)(=O)C1 14286043 KIMMWZWTSVPKCO-JTQLQIEISA-N 296.348 0.671 0 40 CCAB CC(C)NC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 9613631 IDHDUMZLPFGMQD-UHFFFAOYSA-N 285.369 0.937 0 40 CCAB CCOC(=O)CNC(=O)c1ccnc(O[C@@H]2CCOC2)c1 252522839 BGXCAGVCWHHUCD-LLVKDONJSA-N 294.307 0.542 0 40 CCAB CO[C@@H]1COC2(CCN(C(=O)c3cc[nH]n3)CC2)C1 1565549354 PXGCSUPOJLZQOE-JTQLQIEISA-N 265.313 0.820 0 40 CCAB Cn1c(SCC(N)=O)nc2c([nH]c3ccccc32)c1=O 213984 UWZONKXDIDEOPA-UHFFFAOYSA-N 288.332 0.992 0 40 CCAB CN1C(=O)/C(=C/NN2CCOCC2)c2ccccc21 100720700 VCVPSGRFYCMNQY-ZRDIBKRKSA-N 259.309 0.841 0 40 CCAB COCCCNC(=O)C(=O)Nc1n[nH]c2ncccc12 40267375 QLAUFBYHYTVSHF-UHFFFAOYSA-N 277.284 0.049 0 40 CCAB O=C1CN(C(=O)Nc2ccc(C(=O)O)cc2)CCN1 40532494 UQWBVBQCIITWDJ-UHFFFAOYSA-N 263.253 0.349 0 40 CCAB CS(=O)(=O)N1CCN(c2ccc(O)cc2)CC1 32299093 BANAAVQEGHRTQV-UHFFFAOYSA-N 256.327 0.474 0 40 CCAB NC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCC3)CCO1 41161964 HYEOHGZFUDTPRD-ZDUSSCGKSA-N 296.392 0.524 0 40 CCAB CNC(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 102382766 AADXGBURSQLPGX-QSFUFRPTSA-N 262.309 0.320 0 40 CCAB C[C@H]1CN(C(=O)CSc2nncs2)CCO1 32865362 MMQHQGOISKSDPM-ZETCQYMHSA-N 259.356 0.878 0 40 CCAB COC(=O)C1=C(N)OC(OC)=C(C#N)[C@@H]1c1ccncc1 125768 LZLBKTNSCIXRDP-JTQLQIEISA-N 287.275 0.920 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1 76045208 ZNGYTPREUMXZGX-JTQLQIEISA-N 274.284 0.117 0 40 CCAB CO[C@H]1CCCN(C(=O)CCN2C(=O)CCC2=O)C1 76246881 DFPBRAXDYDBULI-JTQLQIEISA-N 268.313 0.163 0 40 CCAB COC(=O)C1=[N+]([O-])c2ccccc2[C@@H]1[C@@H](O)C(=O)OC 1590405 CAIXDWSEGYEVLC-GXSJLCMTSA-N 279.248 0.074 0 40 CCAB CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C 2020029 XBEDAMVJWVPVDS-UHFFFAOYSA-N 278.312 0.193 0 40 CCAB investigational COCCNC(=O)CNS(=O)(=O)c1ccc(C)cc1 2053410 ILNHKJIGRABJPQ-UHFFFAOYSA-N 286.353 0.036 0 40 CCAB Cc1nc2nc(N)nn2c(C)c1CC(=O)NC(C)C 9415646 SXXSXWQHDDRIKX-UHFFFAOYSA-N 262.317 0.390 0 40 CCAB CN(C)CCNC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 47614719 ZGZRXCDGVGLGCI-LBPRGKRZSA-N 290.367 0.108 0 40 CCAB COCCN1CCO[C@H]2CCN(C(=O)C=C(C)C)C[C@@H]21 108532113 VPFSNVPTIPFLPE-KBPBESRZSA-N 282.384 0.901 0 40 CCAB CC(=O)Nc1cc(S(=O)(=O)O)ccc1C(=O)O 3161264 QNDMAZMTITWLDT-UHFFFAOYSA-N 259.239 0.590 0 40 CCAB CN(C)c1nc(N(C)C)n(-c2ccc(Cl)nn2)n1 1400693 DGLPPFAHGKBJHC-UHFFFAOYSA-N 267.724 0.843 0 40 CCAB COCc1ccccc1CNC(=O)[C@H]1CNCCO1 43709317 IMSWHALQCOUINT-CYBMUJFWSA-N 264.325 0.438 0 40 CCAB NC(=O)CCN1CCN(C(=O)Cc2ccccc2F)CC1 58316516 BDJLPNQRFVKEKY-UHFFFAOYSA-N 293.342 0.388 0 40 CCAB CONC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 25821988 MEPGKCGZAAGWFM-AWEZNQCLSA-N 291.307 0.440 0 40 CCAB CCOC(=O)[C@](O)(NC(=O)c1cccnc1)C(F)(F)F 2306069 XLSNZNXIGXZYRF-SNVBAGLBSA-N 292.213 0.625 0 40 CCAB O=C(NC1CC1)[C@H]1CCCN1C(=O)c1cccnc1 45751315 PJUVTJJGDVXAFJ-GFCCVEGCSA-N 259.309 0.965 0 40 CCAB O=C(CN1CCCC1=O)N1CCN(c2ccccc2)CC1 6276865 OLEOEKYHQOHFRQ-UHFFFAOYSA-N 287.363 0.958 0 40 CCAB CC1=NN(C(=O)Cn2cc(C)cn2)[C@](O)(C(F)F)C1 6790125 KLSHBXSMQKOREL-LLVKDONJSA-N 272.255 0.753 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)/C=C/c2ccco2)CCO1 91293377 LCTJITVMQAELAC-PGLGOXFNSA-N 265.265 0.995 0 40 CCAB CN(C)c1ccc(C(=O)N2CCO[C@@H](CC(=O)O)C2)cn1 91293626 GSUULQARSMCDJT-NSHDSACASA-N 293.323 0.463 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccnn1C 17007273 HTDDKLDYKIFYCA-SNVBAGLBSA-N 274.284 0.474 0 40 CCAB O=C(c1ccc[nH]c1=O)N1CCN(c2nccs2)CC1 69445178 BCWDZHXYTFCYCA-UHFFFAOYSA-N 290.348 0.794 0 40 CCAB C[C@H](O)CN1CCN(C(=O)[C@H](C)Cn2cccn2)CC1 71871269 NZUPHHSIVPRXKZ-OLZOCXBDSA-N 280.372 0.044 0 40 CCAB CO[C@H](C(=O)N1CCN(CC(N)=O)CC1)c1ccccc1 71852360 ADALLESAPIENBI-AWEZNQCLSA-N 291.351 0.004 0 40 CCAB Cc1nc(S(=O)(=O)N[C@@H]2CCNC[C@@H]2C)cn1C 94345653 VDTYMJZPXWTSFJ-WCBMZHEXSA-N 272.374 0.005 0 40 CCAB CC(C)C[C@@](C)(NCCCS(C)(=O)=O)C(N)=O 72293951 AVUWCWDJCIJGIE-LLVKDONJSA-N 264.391 0.301 0 40 CCAB COCc1nc(C)cc(N[C@@H]2CCC[C@@H]2C(N)=O)n1 95415010 HKGCYASDNFRBLI-VHSXEESVSA-N 264.329 0.997 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1cccc(O)c1 9910034 KHPNLQYWDOALRG-UHFFFAOYSA-N 251.286 0.009 0 40 CCAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(C)(=O)=O 217896824 QMYLXFDMTWSOQM-GUBZILKMSA-N 261.343 0.752 0 40 CCAB COc1ccc2cc(C)c3nn(CC(N)=O)c(=O)n3c2c1 72373634 XGSNAYYJGHSUNZ-UHFFFAOYSA-N 286.291 0.452 0 40 CCAB O=C(CCN1CCC[C@@H](c2ccn[nH]2)C1)N1CCOCC1 72270692 GKPRAPARUGYMAC-CYBMUJFWSA-N 292.383 0.838 0 40 CCAB CN(C)C(=O)COc1cccc2ccc(NN)nc12 41671516 WWMBNLWAEYQBHK-UHFFFAOYSA-N 260.297 0.987 0 40 CCAB N[C@@H]1CCCCN(C(=O)Cn2nc3ccccc3n2)C1 82156648 ZMSMHKKQQFMRAI-LLVKDONJSA-N 273.340 0.771 0 40 CCAB C[C@H]1CCCCN1C(=O)Cn1ccnc1S(C)(=O)=O 81272628 ZLTIANXDHIQVNS-JTQLQIEISA-N 285.369 0.688 0 40 CCAB CS(=O)(=O)N1CCN(Cc2noc(C3CC3)n2)CC1 49332332 STLMOQTVKKNPKV-UHFFFAOYSA-N 286.357 0.024 0 40 CCAB COC(=O)[C@H]1C[C@H]1C(=O)Nc1cnn(CC(F)F)c1 96408611 GEDQLWWWMCGYCJ-SFYZADRCSA-N 273.239 0.896 0 40 CCAB CN(C)C(=O)N1CCN(CC2CC2)C[C@@]2(CNC(=O)C2)C1 96035978 FFESQYNMHVIVKS-OAHLLOKOSA-N 294.399 0.202 0 40 CCAB Cn1cc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cn1 96192283 AISAAYTXRQEFNW-PWSUYJOCSA-N 292.339 0.068 0 40 CCAB Cc1ncnc2c1CCN(C(=O)N1CCOCC1)CC2 96254999 AJVMYFZRDZMWOH-UHFFFAOYSA-N 276.340 0.638 0 40 CCAB CCS(=O)(=O)[C@@H](CO)C(=O)c1cccc(N)c1 96518804 FXBANUCLSHOTKK-JTQLQIEISA-N 257.311 0.247 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(N)CN 242723058 YCKXHOVRZDNTML-JHJVBQTASA-N 284.381 0.252 0 40 CCAB CN(C)C(=O)CN1Cc2nc([C@H]3CCCN3)ccc2C1=O 257259485 KYPXBVXIPRJRPF-LLVKDONJSA-N 288.351 0.550 0 40 CCAB Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cc1F 257324076 WNASXZDYSMZKPG-CHWSQXEVSA-N 266.316 0.881 0 40 CCAB COC[C@@H]1CN(C)C2(C1)CN(c1ncc(F)cn1)C2 585093908 OWOHIBPOPTYWLQ-JTQLQIEISA-N 266.320 0.773 0 40 CCAB O=C1CN(C(=O)c2cncc(-c3cncnc3)c2)CCN1 585182362 KOCOBTNYQPIKQB-UHFFFAOYSA-N 283.291 0.111 0 40 CCAB CC(C)NC(=O)CNC(=O)CCCNc1ncccn1 45766795 GTMAPADWRXSSKK-UHFFFAOYSA-N 279.344 0.310 0 40 CCAB Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CNC(=O)C1 75158242 DJXTWWZPPOECEX-NSHDSACASA-N 284.319 0.705 0 40 CCAB COc1ccccc1OCC(=O)N1CCOC[C@@H]1C(=O)O 88375827 UPJZBYSXLAUNIT-SNVBAGLBSA-N 295.291 0.386 0 40 CCAB CN1CCN(C(=O)c2csc(CCN)n2)C(C)(C)C1=O 94866184 MGNKUMOXNGCAGM-UHFFFAOYSA-N 296.396 0.337 0 40 CCAB CCOC(=O)C[C@@H]1C[C@](CN)(C(=O)OCC)CO1 5158881 LTRDAJATASWHPT-BXKDBHETSA-N 259.302 0.237 0 40 CCAB Cc1csc(SCC(=O)N2CCNC(=O)C2)n1 11578096 HBOIEEXNTHAQDT-UHFFFAOYSA-N 271.367 0.502 0 40 CCAB COC(=O)/C=C/c1ncn(C)c1C[C@@H](O)C(C)(C)O 225404245 HKSAAHVGSJQFHP-MVIFTORASA-N 268.313 0.281 0 40 CCAB biogenic,in-vitro COCC(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1 7418715 GSNBQZACCVXIJF-UHFFFAOYSA-N 277.284 0.157 0 40 CCAB CCOc1ccc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)o1 643585129 KNRKXJUCYYWNLP-XWIASGKRSA-N 299.323 0.430 0 40 CCAB Cc1cc(N2CC[C@@H](N3CCOC3=O)C2)n2ncnc2n1 853806799 NEVVQSKLEYAZQI-SNVBAGLBSA-N 288.311 0.464 0 40 CCAB C[C@@H]1CCCCN1C(=O)CSc1nc(N)nc(N)n1 5230996 ZECYPYPRTUQXRO-SSDOTTSWSA-N 282.373 0.529 0 40 CCAB COC(=O)c1ccccc1NC(=O)[C@H]1CCS(=O)(=O)C1 13001587 SZZGANYSIKUFPT-VIFPVBQESA-N 297.332 0.846 0 40 CCAB CN1CCO[C@H]2CN(CCCN3CCCCC3)C[C@H]21 253370231 OAMIZOBROSSKDV-CABCVRRESA-N 267.417 0.877 0 40 CCAB Cc1ccccc1S(=O)(=O)N1CC[C@](O)(CN(C)C)C1 257252433 JUTKERMYOZRAGE-AWEZNQCLSA-N 298.408 0.682 0 40 CCAB NS(=O)(=O)CCNC(=O)c1csc2c1CCCC2 56850900 YEVWUBSLUMYGEA-UHFFFAOYSA-N 288.394 0.645 0 40 CCAB CN(C)c1ccc(N2CCN(CC3(O)CCC3)CC2)nn1 2087122213 IQYMSSSJTHPWRH-UHFFFAOYSA-N 291.399 0.580 0 40 CCAB NC(=O)CSc1nnc2ccc(-c3ccncc3)nn12 4377017 PEJSGVREDQOPIS-UHFFFAOYSA-N 286.320 0.764 0 40 CCAB Cc1n[nH]c(SCC(=O)Nc2ncccn2)n1 5730063 NKQMPOPWEYQAAK-UHFFFAOYSA-N 250.287 0.634 0 40 CCAB CCOC(=O)Cn1c2c(c(=S)[nH]c1=O)CCC2 8737589 KSRZNLMWVWMIDA-UHFFFAOYSA-N 254.311 0.958 0 40 CCAB COc1ccc(CCN2CN=C(N)N(C#N)C2)cc1OC 19330287 LYKTWBWNXKMTTG-UHFFFAOYSA-N 289.339 0.575 0 40 CCAB O=C(CC1CCCC1)NCCN1C(=O)COC1=O 575615682 HEQSPULLBSXUKX-UHFFFAOYSA-N 254.286 0.662 0 40 CCAB CCCN1C(=O)N[C@]2(O)C(=O)c3ccccc3[C@@]12O 216845 QPGYHQIYYFSOSD-STQMWFEESA-N 262.265 0.152 0 40 CCAB C[C@H](NC(=O)CN1CCSC1=O)[C@@H]1CCCO1 40509078 SEMQWRVBJVPLFX-IUCAKERBSA-N 258.343 0.839 0 40 CCAB O=C(O)CNC(=O)c1ccc(N2CCNC2=O)cc1 20213362 CPEJNJZPYILGOM-UHFFFAOYSA-N 263.253 0.031 0 40 CCAB O=C(c1ccc(O)nn1)N1CCN(Cc2ccco2)CC1 40477347 WNODRFPGDSMGRC-UHFFFAOYSA-N 288.307 0.733 0 40 CCAB CC(=O)c1cccc(NC2=NC(=O)C(CO)(CO)S2)c1 188007 FYXWJQDYABLKOY-UHFFFAOYSA-N 294.332 0.654 0 40 CCAB O=C(NCc1ccc(-n2cncn2)nc1)c1ccccn1 40529444 UCWWDSNOKCJRCC-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB O=S(=O)(C[C@@H]1CCOC1)N1CCC[C@@H]1Cn1ccnc1 76050122 IRSMCIFKUXICDF-CHWSQXEVSA-N 299.396 0.714 0 40 CCAB O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)N1 1402373 BUCLMRDHFZIVOC-UHFFFAOYSA-N 260.702 0.766 0 40 CCAB CC(=O)[C@@H]1C(=O)C(=O)N(c2cccc(C)c2C)C1=O 1636158 DEEHQSFZIRACIS-LLVKDONJSA-N 259.261 0.951 0 40 CCAB COCCCn1nnnc1SCC(=O)N1CCCC1 4883409 QAOLDMCNJJSITG-UHFFFAOYSA-N 285.373 0.424 0 40 CCAB Cc1c(NS(C)(=O)=O)cccc1NS(C)(=O)=O 6270004 VEGYFCRVQJFOEI-UHFFFAOYSA-N 278.355 0.738 0 40 CCAB CCc1nc2ccccc2n1CC(=O)N1CCNC(=O)C1 23420151 ZFCQNJIYMKSORB-UHFFFAOYSA-N 286.335 0.557 0 40 CCAB COc1cccc(CN(C)CC(=O)N2CCOCC2)c1 42976378 RCPXOBRMKWMHJO-UHFFFAOYSA-N 278.352 0.986 0 40 CCAB O=C(NCCCOC[C@H]1CCCO1)c1cnccn1 55145975 GZHCSLBLKPISBE-LLVKDONJSA-N 265.313 0.792 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)N2CCCC2)n(C)c1 25435220 LUOZILAJIFTWQM-UHFFFAOYSA-N 271.342 0.169 0 40 CCAB CS(=O)(=O)c1ccc(Cc2nnc(N)o2)cc1 56900937 FMGPBEYBLVZGNQ-UHFFFAOYSA-N 253.283 0.646 0 40 CCAB CCOc1cc(N)c(-c2nnn(CC(=O)O)n2)cc1OC 35323828 KXDRIMPTHHWLGD-UHFFFAOYSA-N 293.283 0.414 0 40 CCAB CCC[C@H]1NC(=O)N(CN2CCCC[C@@H]2C(N)=O)C1=O 35343741 YVKRSIAQJKTXQT-NXEZZACHSA-N 282.344 0.004 0 40 CCAB CCOC(=O)C1=C(CN2CCC[C@@H](C)C2)NC(=O)NC1 57878902 UNPNOLNYANUVGB-SNVBAGLBSA-N 281.356 0.848 0 40 CCAB COc1ccc(CN2C(=O)[C@H]3NN=C(C)[C@H]3C2=O)cc1 100950043 VROMSUKUYRSOCA-NEPJUHHUSA-N 273.292 0.528 0 40 CCAB Cc1ccc([C@H](C)N(C)CC(=O)N2CCNC(=O)C2)cc1 59038216 IWPVLFILSGTBPW-ZDUSSCGKSA-N 289.379 0.946 0 40 CCAB Cn1nc2c(c1NC(=O)[C@H]1CCS(=O)(=O)C1)CCC2 48324865 LZAVELJNZIKJEG-QMMMGPOBSA-N 283.353 0.282 0 40 CCAB CCCNC(=O)CN1C(=O)N[C@@H](CC(C)C)C1=O 3487467 PSZWLZILZQYGDC-VIFPVBQESA-N 255.318 0.479 0 40 CCAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2nccnc2N)no1 12917267 DUVRWOQPSXGJRO-ZETCQYMHSA-N 291.267 0.539 0 40 CCAB O=C(NC[C@H](O)CN1CCCCC1)Nc1cn[nH]c1 65449395 TWTMGZBNPLRZPA-NSHDSACASA-N 267.333 0.378 0 40 CCAB CCOCCC(=O)N1CCN(c2nccc(OC)n2)CC1 65614965 HLEASEOBPWDRRB-UHFFFAOYSA-N 294.355 0.560 0 40 CCAB COc1cc(NC(C)=O)c(C(=O)OCC(N)=O)cc1OC 6549522 PLDOUXCUJCWMCH-UHFFFAOYSA-N 296.279 0.304 0 40 CCAB NCCNC(=O)Nc1sc2c(c1C(N)=O)CCCC2 6759131 WXOIFNPMKLTAAJ-UHFFFAOYSA-N 282.369 0.806 0 40 CCAB NC[C@H](NS(=O)(=O)Cc1ccccc1F)C1CC1 97229365 HCFXLDWFRRVJIX-LBPRGKRZSA-N 272.345 0.982 0 40 CCAB C[C@H]1OCC[C@@H]1C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 97372268 XBNJIVPZLGZIHC-SCZZXKLOSA-N 275.308 0.897 0 40 CCAB C[C@H]1CN(CCCCNS(=O)(=O)C2CC2)C[C@@H](C)O1 84706229 MJJDMXOPXYRXCU-TXEJJXNPSA-N 290.429 0.958 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CN(C)CCNC(=O)N(C)C 95456027 FXHPZMXIEJIKSE-STQMWFEESA-N 298.431 0.884 0 40 CCAB CC[C@@H](C)[C@H](CO)NC(=O)c1ccc(OC)nn1 95983336 DPMSXLZZTXKUEE-SCZZXKLOSA-N 253.302 0.622 0 40 CCAB COC(=O)CNC(=O)c1nn(-c2ccccc2F)cc1O 89400941 QKEIAYWEXIXCNY-UHFFFAOYSA-N 293.254 0.620 0 40 CCAB CC(=O)Nc1ccccc1C(=O)C(=O)N1CCN(C)CC1 25337609 YYNCGBJXCFIELM-UHFFFAOYSA-N 289.335 0.602 0 40 CCAB O=C(O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(=O)[nH]c2c1 70460609 LAJDGDYLQAWGPQ-VIFPVBQESA-N 290.275 0.567 0 40 CCAB COC[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217992683 DDMIICYJTBOEHX-RYUDHWBXSA-N 255.339 0.885 0 40 CCAB CCS(=O)(=O)N1CCC(C(=O)N(C)C(C)C)CC1 121537263 MXTMGMQLKIFTAF-UHFFFAOYSA-N 276.402 0.915 0 40 CCAB Cc1cc(C)nc(-c2noc(Cn3ncn(C)c3=O)n2)c1 329739711 UZUNKVCTEFPMRG-UHFFFAOYSA-N 286.295 0.692 0 40 CCAB Cc1ccnc(N(C)C[C@H](O)CN2CCN(C)CC2)c1 195575292 RSVSCEUVMOSUQD-AWEZNQCLSA-N 278.400 0.435 0 40 CCAB Cc1cc(C)n(CC(=O)NCC(C)C)c(=O)c1N 95097757 MTGLLWDZLALIBA-UHFFFAOYSA-N 251.330 0.820 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(CC3CC3)C[C@H]2N1C(C)C 96054241 NPKZICQGPLUAAR-MELADBBJSA-N 265.401 0.926 0 40 CCAB N[C@H](CCC[C@@H](N)C(=O)OCc1ccccc1)C(=O)O 96464755 JVEUTCWLEJSEDI-VXGBXAGGSA-N 280.324 0.639 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccc(C)o3)C[C@H]1O2 96252736 BGEGJRGVHNUWEA-FRRDWIJNSA-N 264.325 0.923 0 40 CCAB CCNC(=O)N1CCN([C@@H]2CCCN(C(C)C)C2=O)CC1 95963656 VDXHBEFZGYPYEE-CYBMUJFWSA-N 296.415 0.733 0 40 CCAB CN(C)C(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1 96061722 NNYWXDGVUNLLRW-OLZOCXBDSA-N 279.388 0.649 0 40 CCAB CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O 96145588 YPPMKEBILFMCNE-GHMZBOCLSA-N 282.369 0.337 0 40 CCAB O=C(NC[C@@H](O)c1ccc2c(c1)CCO2)C(=O)NC1CC1 85559453 LMAQQFGWIIBVKR-GFCCVEGCSA-N 290.319 0.050 0 40 CCAB CCC(=O)N1CCc2nc(N3CCOCC3)nc(C)c2C1 96253889 BBLZDUISBXJHKT-UHFFFAOYSA-N 290.367 0.916 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1C(N)=O 53254706 GWWJMMDUTVSAGF-JTQLQIEISA-N 297.380 0.124 0 40 CCAB Cc1ccc(C(=O)NCCC(=O)O)cc1S(C)(=O)=O 262174590 DSAGYZXRVQBJGC-UHFFFAOYSA-N 285.321 0.603 0 40 CCAB CCOCC(=O)NCC[C@@H](O)c1ccc2c(c1)OCO2 90612481 UMRDFZYBMADRNP-LLVKDONJSA-N 281.308 0.992 0 40 CCAB COCCN1C(=O)Cn2c(Br)ccc2C1=O 575410919 RHLWPBDHONPNHV-UHFFFAOYSA-N 287.113 0.879 0 40 CCAB CO[C@H]1CN(C(=O)c2cnc(C)nc2C)C[C@H]1CC(N)=O 585278949 XBJMIFXUVYUHTA-PWSUYJOCSA-N 292.339 0.056 0 40 CCAB NCc1ccc(C(=O)N2CC[C@@H](N3CCOCC3)C2)cc1 62975632 HTIHTOLHRKLDRU-OAHLLOKOSA-N 289.379 0.692 0 40 CCAB CS(=O)(=O)Nc1ccccc1CNC(=O)c1ccon1 67292703 YQNGXMOCSGDXTD-UHFFFAOYSA-N 295.320 0.976 0 40 CCAB CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1 68246081 PLXYHOBIHWLDSZ-UHFFFAOYSA-N 286.299 0.048 0 40 CCAB in-vivo O=C(c1cc(C2CC2)on1)N1CC(n2nccn2)C1 952993411 UIDWMTCPVTURTK-UHFFFAOYSA-N 259.269 0.841 0 40 CCAB Cc1nccc(Cn2c(=O)[nH]c3ccccc3c2=O)n1 48578786 VBDGSRCEZGNDMN-UHFFFAOYSA-N 268.276 0.837 0 40 CCAB CCS(=O)(=O)N1CCc2nc(NC(C)=O)sc2C1 77142025 UKOASVRMCSUVCR-UHFFFAOYSA-N 289.382 0.809 0 40 CCAB CC[C@@H](Sc1nc(=O)ccn1C1CC1)C(N)=O 78528192 WHPLWMLDLDTQBG-MRVPVSSYSA-N 253.327 0.934 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3O2)CCO1 91292865 MRLDDSHZGOSACD-YPMHNXCESA-N 291.303 0.692 0 40 CCAB CCOc1ccc(OCCN2CCNC(=O)C2)cc1 57273939 QEVBGAHVMNSWDJ-UHFFFAOYSA-N 264.325 0.896 0 40 CCAB C[C@H](NC(=O)C[C@@H](NCCO)C(=O)O)c1ccccc1 16737536 QLNSYTMSXJSFRR-CMPLNLGQSA-N 280.324 0.289 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc2ccccc2n1 22176557 RKTLPZKLLRRSPC-ZWNOBZJWSA-N 286.287 0.895 0 40 CCAB CN1C[C@H]2CN(C3CCOCC3)CC[C@@H]2OCC1=O 2037985529 MUHGJFAOLKIAOM-AAEUAGOBSA-N 268.357 0.345 0 40 CCAB O=S(=O)(NC[C@]1(O)CCOC1)c1c(F)cccc1F 178985996 NDCDGJDZKVDBHW-LLVKDONJSA-N 293.291 0.395 0 40 CCAB CCN1C[C@H]2CN(C(=O)c3cc(F)ncc3F)C[C@@H](C1)O2 1565552767 WVORXGKOAJWYIQ-AOOOYVTPSA-N 297.305 0.905 0 40 CCAB CCN1C(=O)CO[C@@H]2CN(C(=O)C3CC(C)C3)C[C@H]21 1565548950 MZIYIFPNXNXMNK-KIDURHIOSA-N 266.341 0.491 0 40 CCAB CCn1nnc2c(=O)n(CC(=O)Nc3ccccc3)cnc21 13531351 HAAYCRQGIQWLRG-UHFFFAOYSA-N 298.306 0.647 0 40 CCAB Cc1ccsc1/C=c1\sc2nc(=O)c(C)nn2c1=O 20010807 LOXLUNBGYCJSFV-UITAMQMPSA-N 291.357 0.737 0 40 CCAB Cc1noc(C2CN(CC(=O)Nc3cc(C)on3)C2)n1 49482620 DFVZQMCFFIYFDT-UHFFFAOYSA-N 277.284 0.712 0 40 CCAB CC(C)C[C@H](NC(=O)CN1CCCC1=O)C(=O)O 20258212 JBVQRCHOUSZJKS-VIFPVBQESA-N 256.302 0.224 0 40 CCAB CC[C@](C)(CNC(=O)c1ccc(=O)[nH]c1)N1CCOCC1 40515344 ZSTWVNWRPICCSO-OAHLLOKOSA-N 293.367 0.606 0 40 CCAB CC(C)CCn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C 279774 BDSYRKDGTRRFAM-UHFFFAOYSA-N 293.371 0.546 0 40 CCAB biogenic O=C(NCCc1ccc(Cl)cc1)[C@@H]1C[C@H](O)CN1 40853467 RDCAANLRCLXKSN-RYUDHWBXSA-N 268.744 0.722 0 40 CCAB CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(Cl)cc2)C1=O 1573059 FDJBKFIOTKSVCM-SECBINFHSA-N 265.652 0.988 0 40 CCAB CCC[C@@H]1CC(=O)NC1(C(=O)OCC)C(=O)OCC 1631062 KTRDJYLZVTYUFD-SECBINFHSA-N 271.313 0.788 0 40 CCAB CCOC(=O)CCN1C(=O)CC[C@H]1C(=O)OCC 2042296 SBJNNCMXQJHUPR-VIFPVBQESA-N 257.286 0.494 0 40 CCAB CC(=O)c1ccccc1OC[C@H](O)CNC(C)(C)CO 2701412 LNWQUNHZIPETBU-GFCCVEGCSA-N 281.352 0.989 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]2[C@@]52CCC[C@]412 104284149 PMEPXPVQINDYQV-KCYYRSAPSA-N 257.293 0.120 0 40 CCAB CCOC(=O)C1=CNc2nncn2[C@]1(O)C(F)(F)F 12505656 QKYCHJBVUUHMAK-MRVPVSSYSA-N 278.190 0.358 0 40 CCAB CNC(=O)NC(=O)CCn1cnc2ccsc2c1=O 26117770 JYLGSZNAEPRABR-UHFFFAOYSA-N 280.309 0.304 0 40 CCAB C[C@@H](NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O 101681263 LOUMEWPLJSHQTK-QVWMKHDWSA-N 253.254 0.099 0 40 CCAB O=C(NCCCCCCNC(=O)N1CC1)N1CC1 1728992 YVOQADGLLJCMOE-UHFFFAOYSA-N 254.334 0.597 0 40 CCAB in-vitro C[C@@H](Cc1ccco1)NC(=O)[C@H](C)S(C)(=O)=O 48231765 LUCRSGSEFRHYJZ-IUCAKERBSA-N 259.327 0.760 0 40 CCAB COCCN1C[C@@H](C(=O)N2CCSCC2)CCC1=O 12715795 LHPDAWVAOCVZKE-NSHDSACASA-N 286.397 0.447 0 40 CCAB Cc1cccc(N2CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 8974454 MNTKIVYILPAECR-NEPJUHHUSA-N 280.349 0.097 0 40 CCAB COc1cc2c(nn1)CCN(C[C@H](O)Cn1cccn1)C2 83925432 AOMSAJFZWROHRH-LBPRGKRZSA-N 289.339 0.101 0 40 CCAB Cc1noc(C)c1C(=O)OCC(=O)NC(=O)c1ccco1 9112756 CNNKLRFLEVBUMV-UHFFFAOYSA-N 292.247 0.998 0 40 CCAB Cc1ncncc1C(=O)NCCN1C[C@H](C)O[C@H](C)C1 65449460 ZSFHDUAKERREGY-PHIMTYICSA-N 278.356 0.624 0 40 CCAB O[C@H](COc1ccc(F)cc1)CN1CCCNCC1 64875897 IWPYHWKIAOZPOF-ZDUSSCGKSA-N 268.332 0.861 0 40 CCAB O=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(=O)[nH]c1 66637617 OOYMJBUPRGSAHR-UHFFFAOYSA-N 291.336 0.894 0 40 CCAB C[C@@H]1CCC[C@H](C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)C1 72295702 IDZAYEVXNKONDH-ISTVAULSSA-N 279.340 0.623 0 40 CCAB NC(=O)c1nn(-c2cccc(Cl)c2)c(=O)cc1O 15923883 MFGJQVGVVATWLJ-UHFFFAOYSA-N 265.656 0.690 0 40 CCAB C[C@H](C(=O)N1CCOCC1)N1CCC[C@H](C2OCCO2)C1 69298886 XGKUJNGZKXBNNV-OLZOCXBDSA-N 298.383 0.319 0 40 CCAB COCCN(C(=O)c1ccc(C)c(OC)c1)[C@H](C)C(N)=O 71879537 ZUCVVZSKZLFHDJ-LLVKDONJSA-N 294.351 0.966 0 40 CCAB CN(C)C[C@@H]1CN(CCOCC(F)(F)F)CCO1 69818978 AXBDTKRTLVLUIA-SNVBAGLBSA-N 270.295 0.828 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CC[C@H]1CCCCO1 88374934 PWYGWBICOFMDPZ-GHMZBOCLSA-N 271.313 0.648 0 40 CCAB O=C(CNc1ncc(Cl)cn1)N1CCOCC1 95988728 NRNBADJPGLFLGO-UHFFFAOYSA-N 256.693 0.401 0 40 CCAB C[C@H]1C[C@@H](OC(=O)CN(C)c2ccc(Cl)nn2)C(=O)O1 95954552 HOVVFQMKITWXBX-JGVFFNPUSA-N 299.714 0.813 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1n[nH]c(=O)n1C 43940779 FDPVGGXJKRGADA-BDAKNGLRSA-N 284.385 0.895 0 40 CCAB CCOC(=O)c1cnc(CN2CCOCC2)nc1C 72221003 ZHNKINPDDHHEHV-UHFFFAOYSA-N 265.313 0.794 0 40 CCAB Cc1cc(S(=O)(=O)NCCO)cc2c1NC(=O)C2(C)C 71195985 GNYQZAXOMMPBEB-UHFFFAOYSA-N 298.364 0.495 0 40 CCAB CC(C)C[C@H](C(=O)O)N1C(=O)c2nccnc2C1=O 80337561 IFDOROCVHPBJQP-SSDOTTSWSA-N 263.253 0.572 0 40 CCAB O=C(O)CN1CCN(Cc2ccccc2F)S1(=O)=O 96517067 TXBAQABIYFBPFU-UHFFFAOYSA-N 288.300 0.273 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)CNCCCO)c1C 96305941 DGBUXSXFKGCWMU-UHFFFAOYSA-N 282.340 0.963 0 40 CCAB CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2CC1CC1 96056542 FNAFVIQVYPTAAK-CHWSQXEVSA-N 279.384 0.550 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccc(C)o3)C[C@H]1O2 248052736 BGEGJRGVHNUWEA-YNEHKIRRSA-N 264.325 0.923 0 40 CCAB Cc1csc(C(=O)N2CC(N3C(=O)CNC3=O)C2)c1 244933106 CBNHFWUNQRJLDU-UHFFFAOYSA-N 279.321 0.433 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)c2ncoc2C)[C@H]1O 257331135 XROBCBSHJHAFPA-CKYFFXLPSA-N 268.313 0.983 0 40 CCAB O=C(O)CN1CCC[C@@](O)(COc2ccccc2)C1 585269314 OXVVWZDBXCPVOI-AWEZNQCLSA-N 265.309 0.977 0 40 CCAB Cc1nc(N2CCC[C@H](C(N)=O)C2)c2cc[nH]c2n1 80763566 RUILVAIHGOENTQ-VIFPVBQESA-N 259.313 0.968 0 40 CCAB CN1CCC[C@@H]1CNC(=O)c1cc2c([nH]c1=O)CCC2 83877945 HUGLPHNABASXGQ-LLVKDONJSA-N 275.352 0.688 0 40 CCAB CNC(=O)CN(C)C[C@H](O)COc1cccc2[nH]ccc12 83881826 QEXWQGXOJQQTPL-NSHDSACASA-N 291.351 0.585 0 40 CCAB CSC[C@@H](O)Cn1nc(O)c(Cl)c(Cl)c1=O 33378914 DNZFMSGQZMLNKQ-BYPYZUCNSA-N 285.152 0.980 0 40 CCAB CS(=O)(=O)N1CC=C[C@H]1C(=O)NCc1ccc(F)cc1 12182658 VDEVELHVZZXDMV-LBPRGKRZSA-N 298.339 0.642 0 40 CCAB COC(=O)C[C@H]1CN=C(Nc2ccccc2)NC1=O 19819365 UCTRJRZMJGCBOC-VIFPVBQESA-N 261.281 0.764 0 40 CCAB COC(=O)c1cccc(-n2cc[nH]c(=O)c2=O)c1C 1888909491 HALWWJNGPIZTNZ-UHFFFAOYSA-N 260.249 0.621 0 40 CCAB O=S(=O)(N[C@@H]1CCCN(c2cnccn2)C1)C1CC1 1889098653 FQRDFGIIOCRRBK-SNVBAGLBSA-N 282.369 0.527 0 40 CCAB COc1ccc(CCNC(=O)[C@@H]2C[C@@H](O)CN2)cc1 20434044 FZXKMPZWKPOHBQ-YPMHNXCESA-N 264.325 0.077 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(C[C@H]3CCCO3)C[C@@]23C=C[C@H]1O3 100001983 ZIXZUJGRFYPACJ-QEGBUVANSA-N 279.292 0.032 0 40 CCAB CN(C)c1cc(C(=O)N[C@H]2CCCCNC2=O)ccn1 40540809 VZDIBYABZXUTOM-NSHDSACASA-N 276.340 0.546 0 40 CCAB CCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccco2)C1 20572611 YEZZNZNUFGJZTG-UHFFFAOYSA-N 290.323 0.773 0 40 CCAB O=C(O)CCc1nnc2ccc(N3CCCC3)nn12 20723707 KFTAQIDMLOIRLC-UHFFFAOYSA-N 261.285 0.742 0 40 CCAB CN(C)CCNc1c(NCc2cccnc2)c(=O)c1=O 101699348 SLQAXLGZCBGWRR-UHFFFAOYSA-N 274.324 0.263 0 40 CCAB CC(=O)Nc1cc(NC(=O)Cn2cnnn2)ccc1F 32907149 MCCFHLGRXNNCEG-UHFFFAOYSA-N 278.247 0.409 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cc1 412914 GAGYZNBUGHVVSV-SECBINFHSA-N 284.337 0.754 0 40 CCAB COCC[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)O 52783700 YQXFXULXFOOQPZ-SECBINFHSA-N 281.264 0.635 0 40 CCAB Cc1nc(CN2CCCN(Cc3cnn(C)c3)CC2)no1 69739524 MWSPPRFLQQDCHT-UHFFFAOYSA-N 290.371 0.819 0 40 CCAB Cn1c(=O)c(CC(C(=O)O)C(=O)O)nc2ccccc21 1556738 JWZXCJUBVMTIDB-UHFFFAOYSA-N 276.248 0.261 0 40 CCAB CCCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O 1826536 OYDKEZHGVJMVHT-UHFFFAOYSA-N 281.312 0.151 0 40 CCAB O=C(O)CNC(=O)CCc1ccc2c(c1)OCCO2 33439675 CDSRNFCPBQUCBS-UHFFFAOYSA-N 265.265 0.591 0 40 CCAB Cc1nnnn1-c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1 41984125 NCLZBVZHHLTRRV-UHFFFAOYSA-N 296.290 0.911 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)c2nccnc2N)C1 22693764 UWFHCZADDCOYRR-LLVKDONJSA-N 293.371 0.145 0 40 CCAB Cc1cc(C(=O)NCc2cccnc2-n2cncn2)on1 47122789 JIOYWTOJKKQQCZ-UHFFFAOYSA-N 284.279 0.889 0 40 CCAB N=C1NS(=O)(=O)N[C@@H]1c1ccc(Br)cc1 2968636 ZZNOUZNCBMFVNB-SSDOTTSWSA-N 290.142 0.905 0 40 CCAB CCCOc1ccc(NC(=O)C(=O)NC[C@H](C)O)cc1 9235840 ZDGZXMFZNXJFLY-JTQLQIEISA-N 280.324 0.911 0 40 CCAB CN(C[C@@H]1CN(C[C@@H]2CCOC2)CCO1)c1cccnn1 83859246 LVUWHKZBLCJIBS-UONOGXRCSA-N 292.383 0.650 0 40 CCAB Cc1cc(CN(C)C(=O)N[C@H]2CCCCNC2=O)no1 44968058 KWKUXIPFFJQRKW-NSHDSACASA-N 280.328 0.793 0 40 CCAB C[C@H](NC(=O)CCN1C(=O)CCC1=O)[C@@H]1CCCO1 27870820 JMDACGDNUGNZQD-UWVGGRQHSA-N 268.313 0.209 0 40 CCAB Cc1cccc(C(=O)OCC(=O)NC(N)=O)c1O 3328930 ADPOAIPINMOABP-UHFFFAOYSA-N 252.226 0.052 0 40 CCAB CN1CCC2(CC1)OC[C@@H]([C@@H]1OC(=O)C(O)=C1O)O2 103761718 YDUASSMXZTWWGP-XVKPBYJWSA-N 271.269 0.077 0 40 CCAB COc1ccc(C2=NN[C@H](C(=O)O)C2)cc1OC 68604932 WYHKXGARDDHISQ-VIFPVBQESA-N 250.254 0.854 0 40 CCAB COC(=O)CCNC(=O)C(=O)Nc1cccc2[nH]ccc12 36357051 IOWSNTXLOXTDMZ-UHFFFAOYSA-N 289.291 0.786 0 40 CCAB COC(=O)c1cccc(NCC(=O)NC(N)=O)c1 48345443 DJWRYQCVFNDTRZ-UHFFFAOYSA-N 251.242 0.080 0 40 CCAB CCOC(=O)[C@H]1CSCCN1c1ccc2nnnn2n1 12892492 BXOJLFNAEDMIFD-MRVPVSSYSA-N 294.340 0.004 0 40 CCAB CCC[C@@H](NCC(=O)N1C[C@H](C)O[C@H](C)C1)C(=O)O 36839500 DUISVLDVEQMUAS-OUAUKWLOSA-N 272.345 0.465 0 40 CCAB Cn1cc(CN[C@H]2CCCN(c3ncccn3)C2)cn1 37090064 INYPSZVIQHCQAX-ZDUSSCGKSA-N 272.356 0.969 0 40 CCAB Cc1ccc(S(=O)(=O)NCCn2cncn2)cc1C 8844798 GCVLGDIRARUDDT-UHFFFAOYSA-N 280.353 0.873 0 40 CCAB COCCCNC(=O)CN(C)[C@H](C(N)=O)c1ccccc1 63510718 CBBJMYSCMOUUFM-AWEZNQCLSA-N 293.367 0.298 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2ccc(OC)cc2)CCO1 72379453 MQPXWJCTRGFXHN-HNNXBMFYSA-N 292.335 0.672 0 40 CCAB CN(C)CCNC(=O)[C@H]1CCCN(c2ncccn2)C1 9531275 JKQCMYDLXXLRBG-LBPRGKRZSA-N 277.372 0.371 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 5976206 IMFVSIUUYBHKNQ-UHFFFAOYSA-N 286.328 0.679 0 40 CCAB O=C(Cn1c(=O)oc2cccnc21)NCc1ccco1 71527209 JGYGAKGZCVUJML-UHFFFAOYSA-N 273.248 0.899 0 40 CCAB CN(C)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O 7974571 MFXCKZCAGFBLGC-UHFFFAOYSA-N 267.329 0.719 0 40 CCAB Cc1ccc(OCCN2CCCS2(=O)=O)nc1 91597850 GFMFWDHUIODFSL-UHFFFAOYSA-N 256.327 0.804 0 40 CCAB CC(C)C(=O)NC[C@@H]1CCCN(CCC(=O)O)C1 71859380 GJBLSIBPCQZCKQ-NSHDSACASA-N 256.346 0.945 0 40 CCAB CN([C@H]1CCN(CC(F)(F)F)C1=O)S(C)(=O)=O 95395812 KSSRFVYRNYYKQE-LURJTMIESA-N 274.264 0.041 0 40 CCAB C[C@@H](CC(=O)N1CC[C@]2(C1)NC(=O)NC2=O)C(C)(C)C 72290615 AYJWNYVVDQIWOV-LKFCYVNXSA-N 281.356 0.869 0 40 CCAB COc1cccc(CN2C(=O)[C@H](C)NC(=O)[C@H]2[C@H](C)O)c1 72233638 VEUXIIDAYZETLC-OUJBWJOFSA-N 292.335 0.292 0 40 CCAB OC[C@H](NCC1(O)CCOCC1)c1ccccc1 95996871 ALIIUQZHZFVEPB-ZDUSSCGKSA-N 251.326 0.851 0 40 CCAB COCC(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 95997973 PFPGUVUOWAXUTG-UHFFFAOYSA-N 272.308 0.975 0 40 CCAB Cc1cnc(N2CCC[C@@H]2CO)nc1N1CCC[C@H]1CO 85682905 YFTHVGZUQGDJKE-QWHCGFSZSA-N 292.383 0.707 0 40 CCAB Cc1ccc(C(=O)NCCCn2cccn2)c(=O)[nH]1 75119599 ULALCMWYHFQGHN-UHFFFAOYSA-N 260.297 0.700 0 40 CCAB C[C@H]1CC[C@@H](C)N1[C@@H](C)C(=O)NC[C@](C)(O)CN(C)C 89922756 HQQGTCRYFWFNNO-XFMPKHEZSA-N 285.432 0.677 0 40 CCAB O=C(Cn1cnnn1)N1CCCC[C@@H]1c1nccs1 75613143 IUXBSEOXDMXOLF-SECBINFHSA-N 278.341 0.883 0 40 CCAB CC(=O)N1CC(C(=O)Nc2ccccc2C(N)=O)C1 70817850 IECDVFMSPKTWSX-UHFFFAOYSA-N 261.281 0.202 0 40 CCAB O=S(=O)(c1cccc2cccnc12)N1CCNCC1 44606377 GKCHBUJQHAZZKY-UHFFFAOYSA-N 277.349 0.829 0 40 CCAB O=S1(=O)CC[C@H](N(CCO)Cc2ccccc2)C1 49854613 AZHUUIMYWREBKB-ZDUSSCGKSA-N 269.366 0.668 0 40 CCAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)C)s1 223307866 IPLZFIKOFQQXJV-UHFFFAOYSA-N 278.359 0.383 0 40 CCAB CC(C)(C)NC(=S)NC[C@H]1CCS(=O)(=O)C1 40167506 HIQSICZUODJJDS-MRVPVSSYSA-N 264.416 0.684 0 40 CCAB CC1(C)CC(NC(=O)C(=O)Nc2ccn[nH]2)CC(C)(C)N1 49548074 WRMGZQHVIZUCQV-UHFFFAOYSA-N 293.371 0.774 0 40 CCAB COc1ccccc1OCC(=O)N1CC(n2ccnn2)C1 225691055 ZCKGKKQMBGHJAX-UHFFFAOYSA-N 288.307 0.749 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CCc1csc(C)n1 195578111 CRAXNGJSWKKUNJ-MNOVXSKESA-N 270.354 0.602 0 40 CCAB CC(=O)N1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2C 96143000 QINCIVSAZAYHEF-CYBMUJFWSA-N 280.349 0.768 0 40 CCAB COCCN1CC2(CCNCC2)[C@@H](COC)C1=O 96207665 TZGLWCIQGXJUQV-NSHDSACASA-N 256.346 0.107 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]2O1 96043157 KWWUYYFMHKAVSZ-MJBXVCDLSA-N 292.383 0.488 0 40 CCAB c1ccc(NC[C@H]2CO[C@@]3(CNCCOC3)C2)nc1 96240671 ITBFLGIOFHPMNO-GXTWGEPZSA-N 263.341 0.889 0 40 CCAB CN1C[C@@H]2COC[C@]2(C(=O)NCCc2cccs2)C1 96110091 HGERGUOUNKSFBG-BXUZGUMPSA-N 280.393 0.985 0 40 CCAB COc1ncccc1CN1CC[C@@H]2NC(=O)CC[C@@H]21 96186181 XZFMEAWGXLYUGH-RYUDHWBXSA-N 261.325 0.943 0 40 CCAB CC(C)c1cc(C(=O)NCCNC(=O)c2ccn[nH]2)no1 97236492 ROHZQJIVUAWBGU-UHFFFAOYSA-N 291.311 0.681 0 40 CCAB CC(Nc1ccccc1F)=C1C(=O)NC(=O)NC1=O 97953193 OVZCZMCFTIMVME-UHFFFAOYSA-N 263.228 0.878 0 40 CCAB Cc1cnn(CC(=O)N2CCOC[C@@H]2c2[nH]ncc2C)c1 257308564 TXEYRYISXWQXQZ-GFCCVEGCSA-N 289.339 0.823 0 40 CCAB C/C(=C\C(=O)NC(C(N)=O)C(N)=O)c1ccccc1Cl 96292629 IIEVJIOHTGQEKT-VOTSOKGWSA-N 295.726 0.199 0 40 CCAB O=C(O)c1csc(CNC(=O)[C@@H]2CCCO2)n1 90932506 LVOVACMIYMYRCV-ZETCQYMHSA-N 256.283 0.637 0 40 CCAB CC[C@@H](C)NC(=O)Cn1nc2n(c1=O)CCCC2 676410039 QLQBJBLNUSMGPD-SECBINFHSA-N 252.318 0.296 0 40 CCAB Cc1cccc(N2CCN(c3cn[nH]c(=O)n3)CC2)c1 11991017 HZCBJHIBIMUOBE-UHFFFAOYSA-N 271.324 0.800 0 40 CCAB CCn1ccc([C@@H](C)NC(=O)c2nn(C)cc2C(=O)O)n1 12358023 XTFKYSYMEUNZQA-MRVPVSSYSA-N 291.311 0.826 0 40 CCAB CCS(=O)(=O)c1ccc(O)c(NS(C)(=O)=O)c1 16693606 HIYDOVBPUHOWCR-UHFFFAOYSA-N 279.339 0.557 0 40 CCAB CCCN(Cc1[nH]cnc1C)[C@@H]1COC[C@@H](O)[C@H]1O 643585947 FYWMWGCUGWWOID-UPJWGTAASA-N 269.345 0.051 0 40 CCAB O=C1NC(=O)[C@@H]2CN(c3ncnc4cc(F)ccc34)C[C@@H]12 1888913592 RWNGWLNTMMSNOX-NXEZZACHSA-N 286.266 0.478 0 40 CCAB CN(Cc1cc(=O)n(C)c(=O)n1C)c1ccccc1 10519851 INRAKKMPEVIWQM-UHFFFAOYSA-N 259.309 0.720 0 40 CCAB CCCc1cc(=O)[nH]c2nnc(SCC(=O)OC)n12 4250265 YHICZQBAYLSKIJ-UHFFFAOYSA-N 282.325 0.635 0 40 CCAB CN(C)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 40459576 SOCATEHMPYOYKZ-UHFFFAOYSA-N 256.327 0.639 0 40 CCAB CC(=O)N1c2ccccc2[C@]2(O)NC(=S)N(C)[C@@H]12 141029 YHDNSGJWWLLXGY-CMPLNLGQSA-N 263.322 0.344 0 40 CCAB Cc1csc(=O)n1CCC(=O)N[C@H]1CCCCNC1=O 40521826 PIDHMXXCHCWJOW-JTQLQIEISA-N 297.380 0.393 0 40 CCAB Cc1cc(C)n(CC(=O)NC[C@@H](C)N2CCOCC2)n1 40509838 ACGJKZYGMRNAFT-CYBMUJFWSA-N 280.372 0.337 0 40 CCAB CCOc1ccccc1C(=O)N[C@H](CO)C(=O)O 340733 UADGUCTUMSPQNF-SECBINFHSA-N 253.254 0.261 0 40 CCAB COC(=O)c1c(N)cc(Br)c(=O)n1C 1857793465 QHNJHNUIBZHFIX-UHFFFAOYSA-N 261.075 0.517 0 40 CCAB CN(C)C(=S)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 82465 WPVPSYMJAMHCGQ-UHFFFAOYSA-N 294.388 0.138 0 40 CCAB CN1CCN(C(=O)[C@H]2CCCNC2)C(C)(C)C1=O 94866148 UTFXCRZXUJGNSX-JTQLQIEISA-N 253.346 0.065 0 40 CCAB NCCNS(=O)(=O)c1cc(F)c(F)cc1F 97229242 MQHJKFFWROVLPQ-UHFFFAOYSA-N 254.233 0.341 0 40 CCAB CC[C@H](C)NC(=O)NC(=O)CSc1nc(N)cc(N)n1 3425612 YKRZFLFQXYWQSJ-LURJTMIESA-N 298.372 0.357 0 40 CCAB COCCNCC(=O)N1CCN(c2ccccc2F)CC1 4926828 YUYCZRIQJCRGMI-UHFFFAOYSA-N 295.358 0.710 0 40 CCAB CNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1F 42203867 SUUKBENANJNUML-ZETCQYMHSA-N 260.290 0.239 0 40 CCAB Cc1nn(-c2ccccc2)cc1C(=O)NCC(=O)O 818412 WCCJFBCUFLHLBW-UHFFFAOYSA-N 259.265 0.995 0 40 CCAB CC(=O)c1cccc(OC[C@H](O)CN2CCNC(=O)C2)c1 23389886 VDVVRLDSTIRIGN-CYBMUJFWSA-N 292.335 0.061 0 40 CCAB Cc1nnc(-c2cnn(C)c2N)n1CCCn1ccnc1 1384160 UZDLBPIOOFFHSD-UHFFFAOYSA-N 286.343 0.856 0 40 CCAB in-vitro N[C@H]1CCN(C2=NS(=O)(=O)c3ccccc32)C1 50244106 XCDGYCFPKVSACY-QMMMGPOBSA-N 251.311 0.169 0 40 CCAB CC(=O)N1CCN(CC(=O)c2ccc(O)cc2)CC1 35021619 RVCFIWHQTARHGP-UHFFFAOYSA-N 262.309 0.739 0 40 CCAB COCCN(CCOC)CC(=O)Nc1cc(C)on1 26227955 WBHZRPQLSCQCNV-UHFFFAOYSA-N 271.317 0.516 0 40 CCAB COC(=O)CSc1nnc(Cc2ccccc2)n1N 22202024 ZOOSOVDRVSGDRU-UHFFFAOYSA-N 278.337 0.848 0 40 CCAB CS(=O)(=O)NCCCNC(=O)c1ccccc1O 44706180 MEOFCWASAANDFX-UHFFFAOYSA-N 272.326 0.061 0 40 CCAB CCc1ccccc1OCC(=O)N(CCOC)CC(N)=O 58264584 KWICOKRVCULDLB-UHFFFAOYSA-N 294.351 0.588 0 40 CCAB Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C1=O 100171858 GECUPEFDFNABPH-WFGGJUAMSA-N 285.299 0.800 0 40 CCAB CC(=O)OC[C@@H]1OC=C[C@H](OC(C)=O)[C@@H]1OC(C)=O 2149842 LLPWGHLVUPBSLP-SRVKXCTJSA-N 272.253 0.325 0 40 CCAB biogenic,in-vitro Cn1cc(CN2CCO[C@@H]3[C@@H](CO)CC[C@H]32)cn1 107803742 FYSBOQUOJXQKJR-JHJVBQTASA-N 251.330 0.392 0 40 CCAB Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(N)=O)c(C)c1 3326941 KAMSEEBSWYPPNW-JTQLQIEISA-N 293.323 0.842 0 40 CCAB O=C(NCc1ccccn1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 29517193 ANJJGOZLEOZIMD-UHFFFAOYSA-N 296.286 0.541 0 40 CCAB CNC(=O)N1CCCC[C@H]1CCNS(C)(=O)=O 48646681 FPHBDKMMOWMFMU-VIFPVBQESA-N 263.363 0.120 0 40 CCAB O=C(Nc1cnccn1)[C@H]1CC(=O)N(CC(F)(F)F)C1 97145986 CZRFRPCECGQDAD-ZETCQYMHSA-N 288.229 0.826 0 40 CCAB COC(=O)CNC(=O)[C@@H]1COc2cc(OC)ccc2C1 64479695 CBEYQNFPOKPODB-JTQLQIEISA-N 279.292 0.536 0 40 CCAB CC(C)(C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 4294791 CUCXFTMLQYBTDM-LOKDSWTASA-N 251.282 0.652 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCCc2cccs2)C1 13719149 AMVCUCKWSHWMRJ-NXEZZACHSA-N 261.368 0.038 0 40 CCAB CN(C)S(=O)(=O)c1cccc(-c2nnc(S)n2N)c1 6497277 WYZQOLSGUNXYJD-UHFFFAOYSA-N 299.381 0.198 0 40 CCAB NC(=O)c1ccc(CN2CCN(C(=O)C3CC3)CC2)cc1 14135512 VHCOYJXLBACLDO-UHFFFAOYSA-N 287.363 0.840 0 40 CCAB Cn1nc(C(=O)OC[C@@H]2CCCCO2)ccc1=O 68373468 ISJPGRGDEUPESC-VIFPVBQESA-N 252.270 0.506 0 40 CCAB C[C@H](NC(=O)CNC(N)=O)c1ccc2c(c1)OCCO2 7988560 DRWHOEVDOSKEBH-QMMMGPOBSA-N 279.296 0.303 0 40 CCAB O=C(O)CCN1CCC(NC(=O)c2ccoc2)CC1 69592468 LNTBBEGHLVHMFT-UHFFFAOYSA-N 266.297 0.949 0 40 CCAB C[C@@H](C(=O)NC[C@@H]1CCCO1)N1CC(n2cccn2)C1 71879039 GSRGNIUEFQXYPQ-AAEUAGOBSA-N 278.356 0.424 0 40 CCAB CNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 8643561 BXVRTKNYLWOLSH-AWEZNQCLSA-N 275.308 0.508 0 40 CCAB CN(C)C[C@@H]1CN(Cc2nnsc2Cl)CCO1 69976266 YOKHPMFUMVKSQY-MRVPVSSYSA-N 276.793 0.954 0 40 CCAB C[C@H](O)CN1CCN(C(=O)C[C@H]2CCCO2)CC1 69901879 KFWBTWDCEDQTSN-NWDGAFQWSA-N 256.346 0.081 0 40 CCAB C[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)S(C)(=O)=O 113958162 ZALFXSSRTSZGNL-LURJTMIESA-N 278.280 0.605 0 40 CCAB CN(C)c1cc2c(nn1)CCN(C(=O)c1cnc[nH]1)C2 75603315 OYAIOKSIZXYOAQ-UHFFFAOYSA-N 272.312 0.464 0 40 CCAB CC(=O)N(CC1CCN(C(=O)[C@H](C)N)CC1)C1CC1 79417806 STXWPVUPPGWRDL-JTQLQIEISA-N 267.373 0.583 0 40 CCAB O=C(CC1(O)CCCCC1)NCCNC(=O)C1CC1 72813668 UWAPTBKDDRXWSM-UHFFFAOYSA-N 268.357 0.714 0 40 CCAB COCC(=O)N[C@H]1CCCN(c2ccnc(C)n2)CC1 72369069 FCSLZOCGLRONOL-LBPRGKRZSA-N 278.356 0.907 0 40 CCAB Cc1ccc2nnc(C(=O)N3CCN(C)CC3)nc2c1 46088630 COMQZVDVBBXKBU-UHFFFAOYSA-N 271.324 0.721 0 40 CCAB O=C(NCc1ccc(CO)o1)[C@@H]1CCc2[nH]cnc2C1 225513484 MHPGPUMFCHOBFK-SECBINFHSA-N 275.308 0.916 0 40 CCAB O=C(c1ccc(=O)[nH]c1)N1CC[C@H](Oc2cnccn2)C1 225791835 HJKJWLYIMFONQR-NSHDSACASA-N 286.291 0.458 0 40 CCAB CN1CCN(C(=O)[C@@H]2CCNC(=O)C2)Cc2ccccc21 89382835 QWVSEJKCKJNKRV-GFCCVEGCSA-N 287.363 0.991 0 40 CCAB COC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(C)C2)nc1C 80337195 AMJOFZYZVABGGQ-ZETCQYMHSA-N 297.336 0.655 0 40 CCAB CC(C)(O)C(C)(C)OB(O)CCCN1CCOCC1 228974351 JDUANANYUYXHEV-UHFFFAOYSA-N 273.182 0.755 0 40 CCAB CC(=O)N1CCc2ccc(NC(=O)c3cn(C)nn3)cc21 225615928 CVJZYJBLBKZWKC-UHFFFAOYSA-N 285.307 0.976 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccoc3C)C[C@H]2N1C 96205730 XKNXGZMDBVAHRV-WCFLWFBJSA-N 291.351 0.479 0 40 CCAB CNC(=O)NC(=O)CN(C)Cc1nc2ccccc2n1C 96449187 DMBGRRFUGYIMEL-UHFFFAOYSA-N 289.339 0.461 0 40 CCAB CN(C)CC(=O)N1CC[C@H]2OCC[C@@]2(COCC2CC2)C1 96110357 YUXLDSGNJJGINI-ZBFHGGJFSA-N 296.411 0.982 0 40 CCAB Cc1nc(N2CC[C@@H](C(=O)O)C2)n(C)c(=O)c1C 96516786 VZJUCDVZMAPYSW-SECBINFHSA-N 251.286 0.308 0 40 CCAB Cn1ccc(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)n1 96081693 BDTJJSFDROEYQL-KGLIPLIRSA-N 290.367 0.355 0 40 CCAB CN(C)CCNC(=O)CC1CCN(c2ncccn2)CC1 257296780 REJBWCDIIVYVJL-UHFFFAOYSA-N 291.399 0.761 0 40 CCAB C[C@@H](CNC(=O)c1ncn(C(C)(C)C)n1)C(=O)O 574403265 BMKBTDSAFVTEGE-ZETCQYMHSA-N 254.290 0.484 0 40 CCAB CC[C@H](C)NC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 69350407 SUALTMSNFRVGOE-WDEREUQCSA-N 291.417 0.898 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2ccncc2)CCO1 72379516 RTPJBWDSDBLDSH-CYBMUJFWSA-N 263.297 0.059 0 40 CCAB CC(C)Cn1ncnc1CS(=O)(=O)c1ncc[nH]1 97047654 CXXMQEKBVCESJW-UHFFFAOYSA-N 269.330 0.631 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)Cc1ccc(F)c(F)c1 95047384 OALVEUCZABFCOV-LLVKDONJSA-N 285.246 0.819 0 40 CCAB C[C@H](CNC(=O)c1cc[nH]n1)CC1(C)OCCO1 96418592 XIIWSCGJOWGQBJ-VIFPVBQESA-N 253.302 0.929 0 40 CCAB COc1ccc2c(c1)CCC[C@@]2(O)CNS(C)(=O)=O 225711681 UOJJZOJWGZCSBA-CYBMUJFWSA-N 285.365 0.768 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)n(C)n1 13596340 UXWPTOFNBLICTO-UHFFFAOYSA-N 298.302 0.963 0 40 CCAB Cc1nc2n(n1)CCN(C(=O)CN1Cc3ccccc3C1)C2 19286769 NNOUYPDIIJSKMM-UHFFFAOYSA-N 297.362 0.945 0 40 CCAB O=S1(=O)C[C@H]2NC(C(Cl)(Cl)Cl)N[C@@H]2C1 19331001 FFZJHLUDZSHHEC-QWWZWVQMSA-N 279.576 0.041 0 40 CCAB Cc1cc(C)cc(N(CC(N)=O)S(C)(=O)=O)c1 19947093 SNLUYMMUSAZNLQ-UHFFFAOYSA-N 256.327 0.555 0 40 CCAB C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 36334946 CYQAARUMBXAFMP-UHFFFAOYSA-N 254.311 0.179 0 40 CCAB COc1cnc(OC2CCN(Cc3ncon3)CC2)nc1 1889108452 NPKBQTXFXBUFPI-UHFFFAOYSA-N 291.311 0.912 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCN(c2nccs2)CC1 37744583 OPXMJZAQIJDJCV-UHFFFAOYSA-N 299.381 0.377 0 40 CCAB COCCNC(=O)NCCn1c(C)cc(OC)cc1=O 253394416 AYSNCURHKJDYIV-UHFFFAOYSA-N 283.328 0.111 0 40 CCAB COC[C@H]1CN(C(=O)CN(C)C(C)C)Cc2cn(C)nc21 1142584149 KTHHSVMJFSTBKY-CYBMUJFWSA-N 294.399 0.833 0 40 CCAB O=C(NCCOCCn1cccn1)c1ccncc1F 575618483 AQSKBGFHABWDPQ-UHFFFAOYSA-N 278.287 0.864 0 40 CCAB S=C(CC(=S)N1CCOCC1)N1CCOCC1 27759 CGOCUAQIVLLXCA-UHFFFAOYSA-N 274.411 0.696 0 40 CCAB Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cnn(C)c1 20602201 HVBXZANKULCBKT-UHFFFAOYSA-N 297.384 0.591 0 40 CCAB CSc1ncccc1C(=O)NCCNC(C)=O 32667766 LOJPJZWOWHYKJV-UHFFFAOYSA-N 253.327 0.669 0 40 CCAB CN1NC2=NN(c3ccc(Br)cc3)NC2=C1N 31868 MOWQOHXOXNUYGL-UHFFFAOYSA-N 295.144 0.665 0 40 CCAB N[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 41458755 UQEVIXHDLMXETI-VIFPVBQESA-N 284.337 0.527 0 40 CCAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)CC(N)=O 60565139 UGVXQVHCZNFGEB-UFBFGSQYSA-N 264.281 0.159 0 40 CCAB COc1ccccc1OCC(=O)NC1(C(N)=O)CCCC1 70888617 AABHSTKZCISIGK-UHFFFAOYSA-N 292.335 0.988 0 40 CCAB O=C(O)CCCc1ccc(N(CCO)CCO)cc1 1568885 QTGUQAIGQHYVHI-UHFFFAOYSA-N 267.325 0.885 0 40 CCAB CC(=O)c1c[nH]c(C(=O)N[C@H](C)CN2CCOCC2)c1 46884803 SLFGENQSPBHICV-SNVBAGLBSA-N 279.340 0.668 0 40 CCAB CN(CC(N)=O)C(=O)[C@H]1Cc2cc(Cl)ccc2O1 46979888 NMVHBXBWXSXYAK-SNVBAGLBSA-N 268.700 0.587 0 40 CCAB Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1cccnc1 97013005 RCRGCTQTTDWKFJ-LLVKDONJSA-N 293.352 0.795 0 40 CCAB COc1cc(C)nc(N2CCC(C(N)=O)CC2)n1 4400562 KQDYVRSEJBRNMO-UHFFFAOYSA-N 250.302 0.495 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ncccn1 4705886 QMDVGAHLIPJCNF-XGEHTFHBSA-N 261.237 0.069 0 40 CCAB in-vitro O=C(Cn1cnc2sccc2c1=O)Nc1nncs1 54194809 JBCAXTCEKIYMOT-UHFFFAOYSA-N 293.333 0.948 0 40 CCAB CCn1c(CNC(=O)Cn2cnnn2)nc2ccccc21 61511591 QGLIOQJKKHTOBR-UHFFFAOYSA-N 285.311 0.359 0 40 CCAB COc1cccc(NC(=O)C(=O)NCCCCCO)c1 8167682 FOQOHBZYWNXTSB-UHFFFAOYSA-N 280.324 0.913 0 40 CCAB COc1ccc(N2CS(=O)(=O)/C(=C/N(C)C)C2=O)cc1 1390990 APZJFAQLAAQTSW-XYOKQWHBSA-N 296.348 0.817 0 40 CCAB C[C@H]1CN(Cc2nnc(C3CC3)n2C)CCN1C[C@@H](C)O 72279676 ANAAIIHXTGGSOM-NWDGAFQWSA-N 293.415 0.579 0 40 CCAB C[C@@H](CC(=O)O)NS(=O)(=O)c1cccnc1Cl 35219830 MLRPCICMAJJEJF-LURJTMIESA-N 278.717 0.877 0 40 CCAB in-vitro O=C(N[C@@H]1CCS(=O)(=O)C1)c1[nH]nc2c1CCCC2 62088953 VNWAQZHUFZWXRL-MRVPVSSYSA-N 283.353 0.205 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)COc2ccccc2F)C1 48088108 OFBAHMYTOUBYMX-JTQLQIEISA-N 280.299 0.928 0 40 CCAB Nc1nccnc1C(=O)N1CCN(Cc2ccco2)CC1 48260805 JHPIDZHNMWMPJE-UHFFFAOYSA-N 287.323 0.610 0 40 CCAB COc1cccc(CNCCNC(=O)c2nonc2N)c1 2181775 ZEDVPOGALIZOLZ-UHFFFAOYSA-N 291.311 0.180 0 40 CCAB Cc1nnc(COC(=O)CCNC(=O)c2ccco2)o1 12754661 KBCLLJUZXVAURE-UHFFFAOYSA-N 279.252 0.834 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@@H](C)[C@@H]1CCCO1)C(C)C 27860590 IRTGCTBEHRLKHN-DLOVCJGASA-N 256.346 0.831 0 40 CCAB CC(C)(C)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29198185 RBNBTONGJRNXNF-VIFPVBQESA-N 262.375 0.573 0 40 CCAB COc1ccccc1CN(C)C(=O)[C@@H]1C[C@H](O)CN1 38059178 VFLQFRHXMLNJIN-RYUDHWBXSA-N 264.325 0.376 0 40 CCAB CCNC(=O)NCc1cccnc1N1CCOCC1 48729086 QKLGOPLXCUUJKK-UHFFFAOYSA-N 264.329 0.737 0 40 CCAB Cc1cccc(OCC(=O)NN2CCN(C)CC2)c1 4699962 FUNWPTYTENVWMG-UHFFFAOYSA-N 263.341 0.652 0 40 CCAB CCc1ccccc1NC(=O)C(=O)NCCN(C)C 4705205 ZREPZXSKHIFLMT-UHFFFAOYSA-N 263.341 0.865 0 40 CCAB O=C(CC[C@@H]1NC(=O)NC1=O)NCCC1=CCCCC1 7988025 RCBSEBPJNSTIHE-NSHDSACASA-N 279.340 0.981 0 40 CCAB Cc1cnn(C[C@H]2CN(c3cc(C)nc(N)n3)CCO2)c1 69453986 LGAXFSQSKBYIPI-GFCCVEGCSA-N 288.355 0.778 0 40 CCAB C[C@H](O)CN1CCC(CN(C)CC(=O)N2CCCC2)CC1 69773469 YHVGEJRRUDGZFZ-AWEZNQCLSA-N 297.443 0.633 0 40 CCAB C[C@@H](C(=O)N1CCCC[C@H]1Cn1cccn1)S(C)(=O)=O 69740204 GCXMHNHRJXXYLC-RYUDHWBXSA-N 299.396 0.697 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2cc(C)no2)CC1 69816063 GRIAFJQCBALUAV-GFCCVEGCSA-N 297.355 0.138 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2ccc[nH]2)CC1 71880963 WUTRDJQERHKCJC-LLVKDONJSA-N 251.330 0.543 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)C[C@@H]2C=CCC2)CC1 71881861 XSBDSLZVZFNKQT-HUUCEWRRSA-N 296.411 0.884 0 40 CCAB O=C(NC[C@H](O)CO)c1ccccc1OC[C@H]1CCCO1 84500097 VKHBZUGWHQAJIR-NWDGAFQWSA-N 295.335 0.327 0 40 CCAB Cc1cc([C@H]2CCCN2C(=O)C[C@@H]2NC(=O)NC2=O)no1 97636408 NZLLXTZHXBGVSM-VHSXEESVSA-N 292.295 0.245 0 40 CCAB O=S(=O)(CC[C@@H]1CCCO1)N1CC[C@H](CO)C1 95461871 RMHWYGPHWFEKGT-QWRGUYRKSA-N 263.359 0.200 0 40 CCAB CC[C@@H](C)[C@H](NS(=O)(=O)c1c(C)noc1C)C(N)=O 95950187 DMFNWYHBPMMVMV-MUWHJKNJSA-N 289.357 0.470 0 40 CCAB COC(=O)N(C)CC(=O)N[C@H](CO)Cc1ccccc1 89335452 CIIYOFGAVSXMSP-LBPRGKRZSA-N 280.324 0.404 0 40 CCAB COC(=O)c1cc(C(=O)O)n(CC(F)(F)F)n1 408717815 VSXYDOTVENKLPU-UHFFFAOYSA-N 252.148 0.930 0 40 CCAB COc1nccnc1N1CCC[C@H](CNC(C)=O)C1 32587340 LGADQOCRCYBYDB-LLVKDONJSA-N 264.329 0.838 0 40 CCAB CS(=O)(=O)N1CC(C(=O)NCCc2cccs2)C1 70817893 ZFMCHPOOWZPWKG-UHFFFAOYSA-N 288.394 0.298 0 40 CCAB NC(=O)Cn1c(=O)nc(N)c2c3c(sc21)CCCC3 40268081 HMLUOBBFZRDKRD-UHFFFAOYSA-N 278.337 0.404 0 40 CCAB O=C(O)CN1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@H]21 96250104 SZOQXYYGRFYPCR-DMDPSCGWSA-N 293.323 0.419 0 40 CCAB CCn1ccc(NC(=O)CNC(=O)c2ccn(C)n2)n1 96193042 VEKBEDVVWGQCME-UHFFFAOYSA-N 276.300 0.005 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(Cc3cc(C)on3)C[C@H]2O1 96042749 VHTOKPZJYWOMRP-CYZMBNFOSA-N 279.340 0.708 0 40 CCAB CS(=O)(=O)[C@H](CO)[C@H](O)c1cccc(Cl)c1 96521768 LOUMIOJPEHRLBH-NXEZZACHSA-N 264.730 0.779 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1 238137415 CIZLHKFWSLRAIJ-DTWKUNHWSA-N 256.302 0.511 0 40 CCAB O=C(c1cccnc1)N1C[C@H]2C[C@@H](F)[C@@H](O)[C@H]2C1 96205728 PLQSWTFZRGWKAQ-KXNHARMFSA-N 250.273 0.873 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN1C(=O)c1ccccc1OC 257214753 CNHUGWURQZZRJS-GFCCVEGCSA-N 291.351 0.197 0 40 CCAB C[C@]1(O)CN(C(=O)CN)CC[C@@H]1Oc1cccc(F)c1 257314974 UZIZYBABRBEKDL-JSGCOSHPSA-N 282.315 0.515 0 40 CCAB Cc1cccc(CC(=O)N2CC(N3C(=O)COC3=O)C2)c1 252509825 YWITURUWSRFQSU-UHFFFAOYSA-N 288.303 0.727 0 40 CCAB O=C(c1ccncn1)N1CCOC[C@H]1c1ccn[nH]1 257316208 VEOZTPNIMYUJAY-NSHDSACASA-N 259.269 0.413 0 40 CCAB CNC(=O)CN1CCO[C@@H](c2cc(N(C)C)cc(C)n2)C1 257321313 WBCDREYHUAVANX-CQSZACIVSA-N 292.383 0.575 0 40 CCAB CC(C)(C)OC(=O)N1CC2(CCOCC(=O)N2)C1 953089943 ONVOOOBNGXJYCZ-UHFFFAOYSA-N 256.302 0.512 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)Cc2cccs2)C1 96098043 ZNSHBRHPWDWMMG-JTQLQIEISA-N 273.379 0.936 0 40 CCAB O=C1N[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2O)CS1 42190722 UYNVYZSPIUSCTI-DCAQKATOSA-N 278.333 0.586 0 40 CCAB O=C(O)C1CCN(c2cc(-n3cncn3)ncn2)CC1 206581445 KUASLVLNZIEJQB-UHFFFAOYSA-N 274.284 0.358 0 40 CCAB Cc1nnc(N2CCO[C@H](C(=O)NC3CC3)C2)s1 1889068332 BVDMKTUJILGGLV-VIFPVBQESA-N 268.342 0.330 0 40 CCAB O=S1(=O)C[C@@H](S(=O)(=O)O)[C@H](Nc2ccccc2)C1 5589794 TZHVBXIWVWXRGA-NXEZZACHSA-N 291.350 0.152 0 40 CCAB CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1 5431231 QKPIXQGRPBEVLX-AQBISSITSA-N 274.269 0.548 0 40 CCAB CC[C@@H](C)[C@@H](CO)NC(=O)C(=O)N[C@@H](CO)[C@H](C)CC 12403967 LPWFXIFNLFUAHS-KKOKHZNYSA-N 288.388 0.033 0 40 CCAB O=C(O)c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 13248439 NTDJOCUDLXCASE-UHFFFAOYSA-N 285.321 0.530 0 40 CCAB Nc1nc(N2CCN(c3ccc(F)cc3)CC2)n[nH]1 15923992 WPCRXKWHEGPXCN-UHFFFAOYSA-N 262.292 0.853 0 40 CCAB CC(=O)N1CCC(c2noc([C@@H]3CCC(=O)N3)n2)CC1 19016814 GQAJMIUYJHZILX-JTQLQIEISA-N 278.312 0.747 0 40 CCAB Cc1ncn(-c2cc(N3CCNCC3)ncn2)c1C 206580505 HOKBJEHZIAJDKI-UHFFFAOYSA-N 258.329 0.689 0 40 CCAB C[C@H](OC(=O)c1cn(C)c2ccccc12)C(=O)NC(N)=O 5703698 XEPPZJBNBZSPTE-QMMMGPOBSA-N 289.291 0.919 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)c2cnco2)cc1 224060633 ITXWBSBUPNTLIZ-UHFFFAOYSA-N 267.266 0.574 0 40 CCAB Cn1cc(CNC(=O)c2c(Br)cnn2C)cn1 2777596 ZFQXULADGSENFS-UHFFFAOYSA-N 298.144 0.846 0 40 CCAB Cc1nnc(CNC(=O)[C@@H]2CCc3[nH]cnc3C2)o1 225511281 ATTGHUSMYOXFCJ-MRVPVSSYSA-N 261.285 0.522 0 40 CCAB NC(=O)[C@@H]1CN(C[C@@H](O)c2ccccc2Cl)CCO1 51104385 VLBUDQBDNNHDPA-NEPJUHHUSA-N 284.743 0.560 0 40 CCAB CCOC(=O)[C@@]1(C(=O)O)NC(=O)C[C@@H]1c1ccccc1 227794 OODJXCRRZYIVQQ-QMTHXVAHSA-N 277.276 0.677 0 40 CCAB CCCCN1C(=O)C(=O)[C@@H](C(=O)OCC)[C@H]1C(=O)OCC 1598681 PZTDLNWYWRDZFH-UWVGGRQHSA-N 299.323 0.309 0 40 CCAB C[C@H](C(=O)N1CCCCC1)N(C)CC(=O)N(C)C 78954948 VPVXLUUMURVHNA-LLVKDONJSA-N 255.362 0.407 0 40 CCAB CC1(C)O[C@@H]2O[C@H](CN)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 3851459 AVTBCTQHGBMWTA-ZOZBQHSOSA-N 259.302 0.342 0 40 CCAB Cc1ccc(CN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 37487518 UILSQYPDTMFHGA-NEPJUHHUSA-N 255.339 0.243 0 40 CCAB Cc1cccc(OC[C@@H](O)CN2CCNCC2)c1 19229507 BVNOFCQWFWCWSL-ZDUSSCGKSA-N 250.342 0.640 0 40 CCAB COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C(C)C)C(=O)[C@@H]13)O2 100390289 JRWQJZGOGNTXGY-QISWUMQESA-N 251.282 0.350 0 40 CCAB CC(C)=C1N=C2NC(=O)C[C@@H](C(=O)Nc3ccccc3)N2N1 10152833 RTMIWPMOBHYCDF-NSHDSACASA-N 299.334 0.941 0 40 CCAB CCOC(=O)C1=C(CN2CCOCC2)NC(=O)N[C@H]1CC 24002051 ZACQBXCPMBEOBD-JTQLQIEISA-N 297.355 0.227 0 40 CCAB O=C(c1cc[nH]n1)N1CCN(Cc2cscn2)CC1 55449625 MGPASDDKWQXXME-UHFFFAOYSA-N 277.353 0.824 0 40 CCAB COC(=O)C1CCN(C(=O)c2ccn(C)c(=O)c2)CC1 35220728 FMUXJQINYPDASI-UHFFFAOYSA-N 278.308 0.411 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@H]1C[C@H]1C(=O)O 37834829 GVBHSRIEXRVSFH-DTWKUNHWSA-N 252.270 0.971 0 40 CCAB CCOC(=O)N[C@H](CNC(=O)COC)CC(C)C 48203571 OVTQTKCXDKNKTR-JTQLQIEISA-N 260.334 0.910 0 40 CCAB NS(=O)(=O)N1CCN(c2ccccc2Cl)CC1 35823385 LEZCTXCXZDXCHF-UHFFFAOYSA-N 275.761 0.666 0 40 CCAB CC(C)NC(=O)CNC(=O)c1ccc2c(c1)OCO2 12853628 OTXFEKJFCKYDNF-UHFFFAOYSA-N 264.281 0.670 0 40 CCAB CCONC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 12900411 ULIHSVRBZVEKSY-LLVKDONJSA-N 276.296 0.174 0 40 CCAB O=C(N[C@H](CO)C(=O)O)c1cccc(Br)c1 19489044 GZDCHOSSDQRVNM-MRVPVSSYSA-N 288.097 0.624 0 40 CCAB in-vitro O=S(=O)(O)CCCCOCCCCS(=O)(=O)O 39317991 NZAQRZWBQUIBSF-UHFFFAOYSA-N 290.359 0.339 0 40 CCAB in-vitro CC(=O)NCCNC(=O)C(=O)c1c(C)[nH]c2ccccc12 65422613 MTNZVBARBCYNIG-UHFFFAOYSA-N 287.319 0.911 0 40 CCAB Cc1ccccc1-c1nnn(CC(=O)NC2CC2)n1 4763095 NISMMXAIONAUQN-UHFFFAOYSA-N 257.297 0.927 0 40 CCAB O=C(NCCNC(=O)N1CCOCC1)c1ccccc1 5772759 ASVAPYNTTCUZSU-UHFFFAOYSA-N 277.324 0.458 0 40 CCAB CCC(=O)N1CC2(C)CN(C(=O)CC)CC(C)(C1)C2O 4901510 RXQUXCNHFHXISA-UHFFFAOYSA-N 282.384 0.864 0 40 CCAB COC[C@@H]1CCOC12CN(C(=O)N1CCCC1)C2 306134705 NVPJDEVFFGSQHJ-NSHDSACASA-N 254.330 0.940 0 40 CCAB C[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C1CC1 9364059 HJWYYPHNXWHRAD-SSDOTTSWSA-N 281.337 0.933 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)NCCc1ncn[nH]1 80641316 MGGKMJFSJNZMES-UHFFFAOYSA-N 284.316 0.773 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@H]1Cc2ccccc2CN1 16020722 FSPXOBSQJVYQGR-UONOGXRCSA-N 260.337 0.996 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)[C@H]1CC(=O)N(C)C1 69350256 MHAXEKDGNNRZJA-UWVGGRQHSA-N 250.298 0.805 0 40 CCAB CCOCC(=O)N1CCN(C[C@H](O)c2ccccc2)CC1 69968765 FHEXYZADGDYQBI-HNNXBMFYSA-N 292.379 0.901 0 40 CCAB COC(=O)c1ccoc1CN1CCCS1(=O)=O 71965023 AIPFJIPUTATMJM-UHFFFAOYSA-N 259.283 0.602 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)Cc1cn2ccsc2n1 88374285 YLMRDNDLZWNREG-VIFPVBQESA-N 295.320 0.250 0 40 CCAB Cn1ccs/c1=N\C(=O)c1ccc(CNC(N)=O)cc1 25518722 LGVZZZXIQVHIEV-SSZFMOIBSA-N 290.348 0.996 0 40 CCAB COCCOCC(=O)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 110661378 JPRTWLPZLDXMDL-KKUMJFAQSA-N 296.411 0.982 0 40 CCAB O=C1COCc2ccccc2N1[C@@H]1CCS(=O)(=O)C1 217342372 NCWVCLLLWXOWBW-LLVKDONJSA-N 281.333 0.737 0 40 CCAB O=C(CNC(=O)c1ccc(=O)[nH]c1)NCC1CCCCC1 42384836 WIUFZGRPTXYUMN-UHFFFAOYSA-N 291.351 0.801 0 40 CCAB CC(=O)NC[C@@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79417858 XDUNLRWEOVNKAD-RYUDHWBXSA-N 255.362 0.344 0 40 CCAB CCN(C(C)=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](C)N 79417668 XBWNRCVUZNTKHI-MVWJERBFSA-N 255.362 0.629 0 40 CCAB Cc1nn(C)cc1CN1C[C@@H]2C[C@@H](O)CN2C[C@@H]1C 72397610 CGUUGCLTYQVKAY-LEWSCRJBSA-N 264.373 0.368 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1cccc2[nH]ccc12 40266617 HRRUSWUFLPFRML-UHFFFAOYSA-N 274.324 0.784 0 40 CCAB COc1nn(C)cc1C(=O)NCC(=O)Nc1cccnc1 49030620 PPKWMKYKURNJPK-UHFFFAOYSA-N 289.295 0.192 0 40 CCAB CCOC(=O)CNC(=O)CC(=O)Nc1ccc(OC)cc1 227163582 KIAJUYMGYFDMCU-UHFFFAOYSA-N 294.307 0.703 0 40 CCAB CCOC[C@@H](O)CN1CCC[C@@H](C(=O)N2CCCC2)C1 195530243 WGCZQURPWKONMU-KGLIPLIRSA-N 284.400 0.718 0 40 CCAB N[C@H]1CCN(c2nccn(Cc3ccccc3F)c2=O)C1 96530602 IPZBUGAHGRGZAQ-LBPRGKRZSA-N 288.326 0.968 0 40 CCAB Cc1nnn2c1CO[C@@H](CNC(=O)Cc1ccsc1)C2 96199163 BNORFUYLNBYGKK-NSHDSACASA-N 292.364 0.906 0 40 CCAB CN1C(=O)CC[C@H]1CN1CCN(c2ccccn2)CC1 618256812 XLYNNVPWSFYLPL-ZDUSSCGKSA-N 274.368 0.824 0 40 CCAB O=C(NCCc1ccncc1)[C@@H]1CCO[C@@H]2CCNC[C@H]21 96100076 SAGVSPKLEJBCKL-QLFBSQMISA-N 289.379 0.755 0 40 CCAB O=C1COC2(CCNCC2)CN1C[C@H]1CCCO1 96531526 XERJAKLKQRVGFM-LLVKDONJSA-N 254.330 0.146 0 40 CCAB CCNC(=O)[C@H](C)NC1CCN(C(=O)OCC)CC1 95620305 JWEBFDQDSDTTMY-JTQLQIEISA-N 271.361 0.722 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C(=O)O)cc1 242390159 ABIDVKMXYZHMTB-FOGDFJRCSA-N 269.322 0.288 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2cnc(O)c(Cl)c2)CCO1 257314896 UZATXWWSUCCBOQ-LBPRGKRZSA-N 299.714 0.157 0 40 CCAB Cn1cc(CCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cn1 257239852 HRBPNXWSXOIBJQ-ZFWWWQNUSA-N 293.367 0.495 0 40 CCAB O=C(CCc1ccccc1)N1CC(N2C(=O)COC2=O)C1 253472383 LYLKYMKEARJONY-UHFFFAOYSA-N 288.303 0.809 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)CO 252516045 PPMBDLDMDCWVQA-QJPTWQEYSA-N 273.329 0.416 0 40 CCAB C[C@@H](NC(=O)N1CCSCC1)c1nncn1C 46962438 XQWJSURKNJNCMC-MRVPVSSYSA-N 255.347 0.635 0 40 CCAB NC(=O)[C@H]1CN(C(=O)/C=C/c2cccc(F)c2)CCO1 50858315 BRWASOLMLILRGL-ZYOFXKKJSA-N 278.283 0.552 0 40 CCAB O=C(CN1CSCC1=O)Nc1ccc(C(=O)O)cc1 37430536 UIOHOWUJYOLIFF-UHFFFAOYSA-N 280.305 0.856 0 40 CCAB in-vitro C=CC(=O)N1CCN(CCn2cccn2)C[C@H]1CC 585140780 RYSKCJJWUCZCLF-CYBMUJFWSA-N 262.357 0.992 0 40 CCAB C[C@H](CC(=O)C[C@@]12C(=O)O[C@@]3(CO)CC[C@H]1C[C@H]32)C(=O)O 1772591993 VPRZELCUSTVWIA-YKOVPSNKSA-N 296.319 0.761 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1 3956911 KEJGAYKWRDILTF-SRQGCSHVSA-N 260.286 0.375 0 40 CCAB biogenic CC(C)CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 8581200 FFGSDBQBVBARAJ-UHFFFAOYSA-N 250.302 0.549 0 40 CCAB O=C1NCCN1C(=O)N1[C@H]2CC[C@H]1c1cncnc1C2 238872682 NHEDWWIWVXGYOI-KWQFWETISA-N 273.296 0.683 0 40 CCAB CC(C)C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1 2037983609 AESKDYWPUJMXQO-QWRGUYRKSA-N 254.330 0.348 0 40 CCAB NC(=O)NC(=O)CN1CCCN(Cc2cccs2)CC1 30210498 FTFGMNZLLLRPIA-UHFFFAOYSA-N 296.396 0.451 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)[C@H]2CCCc3ccccc32)CCO1 50850680 MUFVVMRARRJLDH-KBPBESRZSA-N 288.347 0.819 0 40 CCAB CC1(C)NC(=O)N(CC(=O)NCCc2ccccc2)C1=O 4516820 PGYXETXUGQWGJC-UHFFFAOYSA-N 289.335 0.676 0 40 CCAB COCCNC(=O)CN1C(=O)COc2ccc(C)cc21 4970735 OUAJRCSVYJZUAF-UHFFFAOYSA-N 278.308 0.483 0 40 CCAB CC(=O)N1CCN(Cc2nc(CC(C)C)no2)CC1 42665636 BFTADEHEJCEGLE-UHFFFAOYSA-N 266.345 0.932 0 40 CCAB C[C@H](NCC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1 24227217 NWJMAMPADMRAKR-JTQLQIEISA-N 295.770 0.949 0 40 CCAB COc1cccc(CN(C)C(=O)C(=O)NC2CC2)c1 72285724 KEONULYZNVVWQS-UHFFFAOYSA-N 262.309 0.932 0 40 CCAB COC(=O)CNC(=O)Cn1ccc(C(F)(F)F)n1 35153731 SMRSBWLFBFWQQM-UHFFFAOYSA-N 265.191 0.191 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N(C)c1ccccc1 59488897 GUOWSYWWOYZTCT-UHFFFAOYSA-N 295.320 0.197 0 40 CCAB C[C@H](O)CN1CCN(C(=O)CCc2ccco2)CC1 57554321 XCIOXSPTWJMLDE-LBPRGKRZSA-N 266.341 0.737 0 40 CCAB CCN(CC)C(=O)N1CCN(CC(=O)OC)CC1 48054907 CWZDXMVOYOPVEO-UHFFFAOYSA-N 257.334 0.239 0 40 CCAB O=C(CCNC(=O)C1CCCC1)N[C@@H]1CCCCNC1=O 48103392 ZYIFBRBCSPFGBP-GFCCVEGCSA-N 295.383 0.468 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CCN(C[C@@H]2CCCO2)CC1 58283535 FSWCOHLQYRSRKR-AGIUHOORSA-N 252.358 0.966 0 40 CCAB COc1ccc(C)cc1[C@]1(C)NC(=O)N(CC(=O)O)C1=O 37011675 FJKUHMMWYRHYOP-AWEZNQCLSA-N 292.291 0.855 0 40 CCAB in-vitro c1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1 11920059 HFCGNVHLJCNIAN-UHFFFAOYSA-N 281.323 0.620 0 40 CCAB COC(=O)C[C@@H]1CCCCN1C(=O)c1ccn(C)c(=O)c1 38026636 BOSBLQQXXMAHMH-LBPRGKRZSA-N 292.335 0.943 0 40 CCAB CCN(CC(=O)NC1CC1)CC(=O)NC(C)(C)C 48810996 XSXVGRIGAAYWFH-UHFFFAOYSA-N 255.362 0.502 0 40 CCAB CO[C@H](C)C(=O)NS(=O)(=O)Cc1ccc(Cl)nc1 49515148 DGNLCGGTGKDNBS-SSDOTTSWSA-N 292.744 0.716 0 40 CCAB CC(C)CNC(=O)CSc1nc(N)cc(=O)[nH]1 4643306 MXNJKZCMMNJWLW-UHFFFAOYSA-N 256.331 0.216 0 40 CCAB Cn1cc(Cl)cc1C(=O)NC[C@](C)(O)C(=O)O 90275508 GBWAGNXBURUGAM-JTQLQIEISA-N 260.677 0.244 0 40 CCAB Cc1nnc(SCc2nc(N)nc(N)n2)n1C1CC1 7617973 DDJHPQNAVBRAFF-UHFFFAOYSA-N 278.345 0.563 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCN(C)c2ccccc2C1 69090278 OKRAKMQDFRGVTK-JTQLQIEISA-N 276.340 0.522 0 40 CCAB Cc1cc(NC(=O)CN2CCc3cncnc3C2)no1 69491942 FSXUFTIKUUQEOF-UHFFFAOYSA-N 273.296 0.770 0 40 CCAB O=C(Cn1cnc2cc(F)ccc2c1=O)N1CCNC1=O 8485997 HWKYUVMCIFJKOD-UHFFFAOYSA-N 290.254 0.087 0 40 CCAB O=C1OCCN1CCSc1nnnn1C1CCOCC1 69975700 UGEZVQYHSMQLLG-UHFFFAOYSA-N 299.356 0.569 0 40 CCAB CC(=O)NCCCn1c(C)nn(C(C)(C)C)c1=O 96502914 ZZBUOIORFXVNGE-UHFFFAOYSA-N 254.334 0.634 0 40 CCAB CCN(C(=O)CC1(N)CCC1)[C@H]1CCS(=O)(=O)C1 94294464 BQRUYPXHBKWIRW-JTQLQIEISA-N 274.386 0.294 0 40 CCAB COc1c(C)cc(S(=O)(=O)NCCN)cc1C 84610088 ZTUSUBQBAFLHMR-UHFFFAOYSA-N 258.343 0.549 0 40 CCAB COCCN(C)S(=O)(=O)N[C@H]1CN(C(C)C)C[C@@H]1C 84714567 YCCYOZIBQIOXJZ-RYUDHWBXSA-N 293.433 0.128 0 40 CCAB C[C@H](NC(=O)NC[C@H]1CCOC1)c1nncn1C 89913965 FYMKYVJMLIIDAE-DTWKUNHWSA-N 253.306 0.212 0 40 CCAB C[C@H](O)CNc1cc(N2CCC[C@@H]2CO)ncn1 75584614 YQUBBKCXZYEYHZ-VHSXEESVSA-N 252.318 0.230 0 40 CCAB Cc1nnc(COC(=O)CNC(=O)Cc2ccccc2)o1 24912823 QGIUSTMQQWRMET-UHFFFAOYSA-N 289.291 0.780 0 40 CCAB CCCNC1(Cc2cc(CN3CCOCC3)on2)COC1 67898408 QIIDWBSIVRKVDH-UHFFFAOYSA-N 295.383 0.818 0 40 CCAB biogenic,in-vitro CCN1CCN(C(=O)CCCc2cn[nH]c2)[C@@H](C)C1=O 67713677 MRFRCCACFSTSJV-NSHDSACASA-N 278.356 0.812 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1 43700351 XMJNOHXPFVKVIY-LLVKDONJSA-N 279.248 0.341 0 40 CCAB O=CN1CCC[C@H]1c1ccc(N2CCNCC2)nc1 72216269 DFHHTLPSUMWQLM-ZDUSSCGKSA-N 260.341 0.785 0 40 CCAB CCN1CCc2c(O)nc(NC(N)=S)nc2C1 72415039 FPVNMIQNXPCMOD-UHFFFAOYSA-N 253.331 0.216 0 40 CCAB O=S(=O)(NC1CC1)c1cnn(-c2ccccn2)c1 72238973 ZBCYFBBGAPHXOW-UHFFFAOYSA-N 264.310 0.708 0 40 CCAB CC[C@@](C)(CNC(=O)c1ccc(O)nn1)N1CCOCC1 31931626 AEDBRCZWMHYLLN-AWEZNQCLSA-N 294.355 0.413 0 40 CCAB CCONC(=O)C[C@@](O)(c1nccn1C)C(F)(F)F 42761423 GBPMBRCKVAIVKT-SECBINFHSA-N 281.234 0.628 0 40 CCAB C[C@@H]1OCC[C@H]1NC(=O)N1CC[C@H](CN(C)C)C1 130485100 MCFJXOFFQZTADB-QJPTWQEYSA-N 255.362 0.757 0 40 CCAB CN1CCN(C(=O)C(=O)Nc2cc(Cl)ccc2O)CC1 40286259 NBLQGPKGGDXLKU-UHFFFAOYSA-N 297.742 0.758 0 40 CCAB O=C(Cn1cccc1)N1CC[C@H](Oc2cccnn2)C1 225414805 FTFNONRVYGVYIC-LBPRGKRZSA-N 272.308 0.958 0 40 CCAB CC(C)(C)OC(=O)NCC(=O)NC1CCNCC1 82262257 ZFSTVTOBMWVLER-UHFFFAOYSA-N 257.334 0.379 0 40 CCAB CNC(=O)[C@@H]1CCO[C@@H]2CCN(CC3CCOCC3)C[C@H]21 96043332 KFKISTRUYNHLAP-QLFBSQMISA-N 296.411 0.886 0 40 CCAB CC1(C)O[C@@H]2[C@H](O[C@@H](CO)[C@@H]3OC(C)(C)O[C@H]32)O1 96077783 POORJMIIHXHXAV-GENCIFFESA-N 260.286 0.375 0 40 CCAB Cc1ccc(NC(=O)CCNC(=O)c2ccnn2C)nc1 96192377 KHNPKTFINRLELB-UHFFFAOYSA-N 287.323 0.882 0 40 CCAB CN1CCN(C(=O)CCc2ccccc2)C[C@@H]1C(N)=O 257214876 CNVGPSBBJGZJNQ-CYBMUJFWSA-N 275.352 0.247 0 40 CCAB O=C(O)CCC(=O)N1CCC[C@H]1c1ccnc(O)n1 257218052 DBQVRDHQRZYLMC-VIFPVBQESA-N 265.269 0.711 0 40 CCAB O=C(CO)N1C[C@H]2CCC[C@H](Cc3ncccn3)[C@H]2C1 257326893 WZARGAJTZOWNSI-JHJVBQTASA-N 275.352 0.886 0 40 CCAB O=S1(=O)CC[C@@H](CN[C@H]2Nc3ccccc3NO2)C1 575422647 VTFOCNMTULGKSA-CABZTGNLSA-N 283.353 0.764 0 40 CCAB CC(C)(O)CN1CCN(C(=O)CCCn2cccn2)CC1 69771961 GAZKMWREJZUXPU-UHFFFAOYSA-N 294.399 0.578 0 40 CCAB CCCN[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 89960213 JWBUFKYKBYQELZ-NWDGAFQWSA-N 260.403 0.638 0 40 CCAB COCCS(=O)(=O)c1ccc(CC(=O)O)cc1 35295797 PZUHKFOLNDJJQF-UHFFFAOYSA-N 258.295 0.734 0 40 CCAB in-vitro O=C(O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1 5812807 ZVZRSYRJNCFXSL-VIFPVBQESA-N 269.278 0.451 0 40 CCAB COc1ccc(CCNC(=O)c2ccc(=O)n(C)n2)cc1 11780791 UEWPWEBUDYXDPT-UHFFFAOYSA-N 287.319 0.761 0 40 CCAB Cc1nonc1CN(C)CC(=O)NCc1ccccn1 19656669 KXRPDHBGWDTALI-UHFFFAOYSA-N 275.312 0.521 0 40 CCAB CC(=O)CCc1ccc(OC[C@@H](O)CN(C)CCO)cc1 5978696 KNAZPOFVDQIYCZ-HNNXBMFYSA-N 295.379 0.872 0 40 CCAB Cc1ccccc1CN1CCN(C(=O)CCN)CC1 19687972 VXVINYVCPGPMQY-UHFFFAOYSA-N 261.369 0.988 0 40 CCAB O=C(CNC(=O)c1cnn(-c2ccccc2)c1)NC1CC1 6990801 WQJDNTHYNCMVQD-UHFFFAOYSA-N 284.319 0.881 0 40 CCAB C[C@H](Oc1cccc(F)c1)C(=O)N1CCNC(=O)C1 24644281 SLDDCTWCCMCUNM-VIFPVBQESA-N 266.272 0.551 0 40 CCAB O=C1COc2cc(C(=O)NC[C@H]3CCCO3)ccc2N1 25131826 DYFBGXRVPLADBQ-SNVBAGLBSA-N 276.292 0.926 0 40 CCAB NC1=NC(=O)C[C@H](C(=O)Nc2ccc3c(c2)OCO3)S1 541591 IXBYTMLRAIFZPJ-SECBINFHSA-N 293.304 0.701 0 40 CCAB CCOC(=O)CNC(=O)CSc1nc(CC)cc(=O)[nH]1 9927138 FJNGTRRZPSHOAA-UHFFFAOYSA-N 299.352 0.104 0 40 CCAB Cc1nnc(CN2CC[C@@H](C(=O)NC(C)(C)C)C2)n1C 2086869134 WHLQLXOJQUWIIA-LLVKDONJSA-N 279.388 0.860 0 40 CCAB CCCNC(=O)[C@H](C)NS(=O)(=O)N(C)C(C)C 32929474 QTPUKCDIZQESIY-VIFPVBQESA-N 265.379 0.076 0 40 CCAB CC(=O)NCC(=O)N1CCc2cc(C(=O)O)ccc21 37322684 QBULSPIWJRTQLQ-UHFFFAOYSA-N 262.265 0.410 0 40 CCAB in-vitro Cc1ccc(-[n+]2c(O)nc(=O)n3ccccc32)cc1 1587416 ZCFXVEHRCIDRNN-UHFFFAOYSA-O 254.269 0.985 0 40 CCAB Cc1cn(CCCn2cnc3cncnc32)c(=O)[nH]c1=O 1588609 YPYYELYRORTPAC-UHFFFAOYSA-N 286.295 0.075 0 40 CCAB CCOC(=O)[C@H](C(=O)CC)[C@H](COC)C(=O)OC 1707732 QAADXHVYOIUFQV-WPRPVWTQSA-N 260.286 0.580 0 40 CCAB CCCC(=O)NCCCNC(=O)c1cnccn1 4985436 YZMVHCSYDXJQIL-UHFFFAOYSA-N 250.302 0.513 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1C[C@@H]2CNC[C@H](C2)C1 103710872 CIVODGXBAIIVHY-QWRGUYRKSA-N 285.369 0.521 0 40 CCAB COc1cc(O)ccc1[C@@H]1NC(=N)NC(=S)N1 34926989 XEAZHZPKKJDTDU-MRVPVSSYSA-N 252.299 0.401 0 40 CCAB CCOc1ccc(-n2nnnc2CN2CCNCC2)cc1 26422820 OWWCDIZQBCDQSI-UHFFFAOYSA-N 288.355 0.466 0 40 CCAB O=C(NC[C@H]1CCCS1)N[C@@H]1CCCCNC1=O 176915714 UMUXREYABWOIBN-NXEZZACHSA-N 271.386 0.850 0 40 CCAB Cc1cc(NC(=O)Cc2ccc(-n3cnnn3)cc2)n(C)n1 48156439 DKYSMRVPHGGIEL-UHFFFAOYSA-N 297.322 0.885 0 40 CCAB COC(=O)COC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O 113548322 OJYQCGUBDQMBKB-GFCCVEGCSA-N 295.291 0.156 0 40 CCAB Cc1ccc(NC(=S)NC=C(C(N)=O)C(N)=O)c(C)c1 104303343 LMROQXCTBDFCFA-UHFFFAOYSA-N 292.364 0.444 0 40 CCAB C[C@@H](NC(=O)c1ccoc1)C(=O)NC[C@H]1CCOC1 44977672 GXFNIOGWBPVLQE-NXEZZACHSA-N 266.297 0.551 0 40 CCAB C[C@H](NC(=O)CCn1cccn1)c1nnc2n1CCC2 44934555 PVMGFKMGMXWQIX-JTQLQIEISA-N 274.328 0.688 0 40 CCAB COC(=O)C1(NC(=O)CCNC(C)=O)CCCCCC1 58392021 ZHHAXNHGCIWQHD-UHFFFAOYSA-N 284.356 0.895 0 40 CCAB CC(C)C(=O)NCCNS(=O)(=O)c1ccccc1 12732028 FRUIOQFQUNVTBQ-UHFFFAOYSA-N 270.354 0.737 0 40 CCAB C=CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)nc1 667625805 HQBBYMSBAVPPOD-UHFFFAOYSA-N 297.336 0.227 0 40 CCAB CCCc1c(COC)nc(N2CCN(C)CC2)[nH]c1=O 22448476 ABMWADGADUDXRL-UHFFFAOYSA-N 280.372 0.621 0 40 CCAB Cc1ccc(OCCNC(=O)Cn2cnnn2)cc1 65576595 WQKLEESWXAPVCQ-UHFFFAOYSA-N 261.285 0.177 0 40 CCAB c1nc2c(c(N3CCN4CCC[C@@H]4C3)n1)CCNC2 67514413 LUEPWADPWIEWRO-LLVKDONJSA-N 259.357 0.407 0 40 CCAB COc1ccc(/C=c2\sc3ncnn3c2=O)c(OC)c1 16732950 SEDSGBZRELRGBG-WZUFQYTHSA-N 289.316 0.716 0 40 CCAB CNC(=O)NC(=O)CN1CCCN(CC(F)(F)F)CC1 69461181 DWYWDODACGVZRZ-UHFFFAOYSA-N 296.293 0.012 0 40 CCAB O=C1CC[C@H](NC(=O)c2cccc(Cl)c2)C(=O)N1 82261099 LXCBTHVCRVCFEO-VIFPVBQESA-N 266.684 0.875 0 40 CCAB Cc1cccn(Cc2nc(N)nc(N(C)C)n2)c1=O 69741273 MFKAMQVNHMZVNR-UHFFFAOYSA-N 260.301 0.038 0 40 CCAB Cc1cc(F)ccc1C(=O)N1CCN(C(=O)CO)CC1 95450688 HOZGBNQHNWTQLM-UHFFFAOYSA-N 280.299 0.411 0 40 CCAB CCOC(CN1CCC([C@H](O)C(=O)OC)CC1)OCC 95941571 QDNNSEXFHRATLD-ZDUSSCGKSA-N 289.372 0.631 0 40 CCAB CC(C)NC(=O)CN(C)CCNC(=O)OC(C)(C)C 95959705 JYASVEVCHQZHKU-UHFFFAOYSA-N 273.377 0.968 0 40 CCAB COc1ccc(C)cc1[C@H](C)NC(=O)[C@@H]1CNC(=O)N1 89612002 FHVBKRYHYSEACZ-ONGXEEELSA-N 277.324 0.862 0 40 CCAB O=C(NCCCCCO)C(=O)NCc1cccs1 408709671 FDECZYLNBMXASM-UHFFFAOYSA-N 270.354 0.643 0 40 CCAB CC1(C)C[C@H]2C=C(C(=O)O)[C@H]3COC(=O)[C@@](O)(CO)[C@@]23C1 35465661 JKCIUIFXYRQALX-YFMBFUTQSA-N 296.319 0.330 0 40 CCAB biogenic,in-vitro CC(C)(C)OC(=O)[C@H](C(=O)O)[C@H](N)Cc1ccncc1 71610472 YHLCLOHHEMWMIK-MNOVXSKESA-N 280.324 0.994 0 40 CCAB Nc1nc([C@@H]2CCCN(c3cnccn3)C2)cc(=O)[nH]1 72380906 MSADDAXRAMOZQR-SECBINFHSA-N 272.312 0.526 0 40 CCAB COc1cc(OC)c([C@@H]2NC(=S)N=C(N)N2)cc1OC 34926978 HAPZNEFKJPKMFL-JTQLQIEISA-N 296.352 0.503 0 40 CCAB NC(=O)c1ccc(N2C[C@H](C(N)=O)CC2=O)cc1Cl 45953317 NSQBGAODGQELRK-ZCFIWIBFSA-N 281.699 0.277 0 40 CCAB COCC(=O)N1C[C@@H](c2ccccc2)[C@@]2(CCNC2=O)C1 96201833 JPGLMAFULYZBAO-XJKSGUPXSA-N 288.347 0.765 0 40 CCAB CS(=O)(=O)c1ccc([C@H]2NC3(CCC3)NC2=O)cc1 90661456 BDJDUCAFAPCVQV-LLVKDONJSA-N 280.349 0.731 0 40 CCAB Cc1nccc([C@@H]2C[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O2)n1 96046376 HEQZAFUHBNDSOM-WCFLWFBJSA-N 297.380 0.897 0 40 CCAB OCCN1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@@H]21 96250110 IFKVWHPOBKNRLY-RWMBFGLXSA-N 279.340 0.327 0 40 CCAB O=C(CC1(O)CCCCC1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257267723 MINNTCQJKPFHKY-YRGRVCCFSA-N 285.384 0.852 0 40 CCAB N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N1CCCC1 257203489 AQHUHVKZMBDHNX-KBXIAJHMSA-N 262.353 0.990 0 40 CCAB CCc1noc(CCC(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)n1 257329359 XJOORKIJGWYULF-GPCCPHFNSA-N 297.355 0.297 0 40 CCAB Cc1cn(C)c([C@H]2CCN(C(=O)CN3CCCC3=O)C2)n1 257252740 JVZDSQVUNRDWPO-LBPRGKRZSA-N 290.367 0.667 0 40 CCAB Cc1noc(C)c1C(=O)N1[C@H](CN)CC[C@@H]1CC(N)=O 257300531 RUQKOQNYRRFONY-ZJUUUORDSA-N 280.328 0.099 0 40 CCAB CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1ccccc1Cl 585182317 CQCXTFSTJPBQBS-PWSUYJOCSA-N 295.770 0.746 0 40 CCAB CCCOc1ccc(C(=O)OC[C@@H](O)CO)cc1N 669367650 DNFARHCUIYHGIR-JTQLQIEISA-N 269.297 0.568 0 40 CCAB C[C@H](Nc1ccc2c(c1)CCO2)C(=O)N1CCNC1=O 28343164 YVBZPSGCEPMSGG-VIFPVBQESA-N 275.308 0.974 0 40 CCAB COCC(=O)N1CCCN([C@@H]2CCSC2)CC1 1565522131 RHCTXEKXVGWLHY-LLVKDONJSA-N 258.387 0.673 0 40 CCAB O=C([C@@H]1CCCO1)N1CC(OC[C@H]2CCOC2)C1 1565522348 NJHUESHLVRYVGV-JQWIXIFHSA-N 255.314 0.429 0 40 CCAB Cc1cc(C)nc(N2CCN(S(=O)(=O)C3CC3)CC2)n1 272820998 IWDBFYKVWZPBIB-UHFFFAOYSA-N 296.396 0.708 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2COC[C@@]2(C(=O)O)C1 238183466 YHUJAKLVDJODPS-PELKAZGASA-N 257.286 0.955 0 40 CCAB O=C(COc1ccccc1)N[C@@H]1C[C@H](O)[C@H](CO)C1 107286643 XZLMBQBOWVTERV-GVXVVHGQSA-N 265.309 0.313 0 40 CCAB O=c1[nH]c(O)ncc1S(=O)(=O)Nc1ccccc1 1750590 IJJVITJBNLKROU-UHFFFAOYSA-N 267.266 0.276 0 40 CCAB CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc[nH]c1=O 21922143 PIOWNZYEFYWIPQ-UHFFFAOYSA-N 279.340 0.752 0 40 CCAB COCCN1CCN([C@H](C)C(=O)N2CCCC2)C[C@@H]1C 106786624 GYTGFTDAFIYKHN-UONOGXRCSA-N 283.416 0.650 0 40 CCAB COCCNC(=O)CN(C)C(=O)Oc1ccccc1 6169291 BLCIBMIQRNOHAI-UHFFFAOYSA-N 266.297 0.880 0 40 CCAB CN1C[C@]2(COCC1=O)CN(Cc1nccs1)CCO2 2037980704 FSNRAFNZUODEDK-CYBMUJFWSA-N 297.380 0.203 0 40 CCAB O=C(c1csnn1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1 1565550397 BXHOPHPLQIXEFR-NEPJUHHUSA-N 294.380 0.473 0 40 CCAB CS(=O)(=O)NCCn1nc(-c2ccco2)ccc1=O 8954676 JYUZEJLAQQGXGD-UHFFFAOYSA-N 283.309 0.053 0 40 CCAB O=C(NCc1nnnn1-c1ccc(F)c(F)c1)C1CC1 9570825 XSQPVHLNAMRTTK-UHFFFAOYSA-N 279.250 0.967 0 40 CCAB O=C1NCCN1C(=O)N1CCC[C@H](Oc2cccnn2)C1 225457826 LSGYNXDTTQKZKQ-JTQLQIEISA-N 291.311 0.465 0 40 CCAB Cc1[nH]c2nc(C(=O)N3CCCC3)nn2c(=O)c1Cl 100486568 LOJZNLXYZVIFML-UHFFFAOYSA-N 281.703 0.615 0 40 CCAB CNC(=O)c1nc(COc2ccccc2C(N)=O)no1 40266866 UMYZFZAURAZFES-UHFFFAOYSA-N 276.252 0.107 0 40 CCAB O=C(CN1C(=O)COc2ccccc21)NC[C@H]1CCCO1 219661 PQPIRFQJOWFCGD-LLVKDONJSA-N 290.319 0.707 0 40 CCAB CCOC(=O)C(Cl)(C(=O)OCC)C(=O)OCC 1684557 XVWYSJSRBZISRX-UHFFFAOYSA-N 266.677 0.653 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2nccnc2c1 4860901 CVHBDZGWXVPJAG-JTQLQIEISA-N 291.332 0.547 0 40 CCAB CNC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 47719101 GYEOPFSPXFRFMO-UHFFFAOYSA-N 297.380 0.900 0 40 CCAB O=C(NCCNc1ccc2nnnn2n1)c1ccccc1 24205707 CEOJQAUPVFETBZ-UHFFFAOYSA-N 283.295 0.361 0 40 CCAB CC(C)[C@@H](C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 26476651 GTABHFQMNVOXIO-JTQLQIEISA-N 262.265 0.972 0 40 CCAB O=C(O)CCN1CCN(Cc2cscn2)CC1 35687186 FMWAUXGMBSOGKJ-UHFFFAOYSA-N 255.343 0.735 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(C(=O)C3CCOCC3)C[C@@H]21 108524802 AJZKVPJQFVEVCF-KBPBESRZSA-N 296.367 0.261 0 40 CCAB CC(C)=C(NC(=O)c1ccccc1)C(=O)NCC(=O)O 2083250 UWAPKEAXRYEUOV-UHFFFAOYSA-N 276.292 0.911 0 40 CCAB biogenic O[C@]12C[C@H]([C@@H]3CO[C@@H]1O3)n1c(nc3ccccc31)N2 100953100 QGHPNPRMVWMCGJ-LSCVPOLPSA-N 259.265 0.837 0 40 CCAB COC(=O)Cc1nnn(CC(=O)NC2CCCCCC2)n1 58217798 DVUSUOVEOFMTAT-UHFFFAOYSA-N 295.343 0.228 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2cccc3[nH]ncc23)CC1 71871180 HDWLUTPMBGEVTH-NSHDSACASA-N 288.351 0.702 0 40 CCAB C[C@H]1CCCCN1C[C@@H](O)CN1CCCNCC1 108363108 SUSQXUZYWOAAPZ-KBPBESRZSA-N 255.406 0.517 0 40 CCAB Cc1ccccc1OCCCN1CCN(CC(N)=O)CC1 71837432 DJJKHJCXNTZJQN-UHFFFAOYSA-N 291.395 0.867 0 40 CCAB COC(=O)C[C@H]1C(=O)NC(=S)N1CCc1ccccc1 12848613 GQOJXWYTGVWNRH-NSHDSACASA-N 292.360 0.878 0 40 CCAB Cc1ccc(S(=O)(=O)NCc2ncn(C)n2)c(C)c1 92265872 NSMQCXMFYPEYKL-UHFFFAOYSA-N 280.353 0.910 0 40 CCAB CCN1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1 4204335 JHRGPFIZYCKFGS-CQSZACIVSA-N 261.369 0.721 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCCc2cccs2)C1 13719144 AMVCUCKWSHWMRJ-UWVGGRQHSA-N 261.368 0.038 0 40 CCAB O=C(NC[C@H]1CCCO1)N1CCC2(C1)OCCO2 71920321 GVQVVGLAJPHCFZ-SNVBAGLBSA-N 256.302 0.324 0 40 CCAB CCOCCO[C@H](C)C(=O)NC[C@H]1CCN(C)C1 65516453 HIGUVKIQIXCSFY-VXGBXAGGSA-N 258.362 0.496 0 40 CCAB CC(C)N1C(=O)C(=O)N(CC(=O)NC2CCCC2)C1=O 6436116 OIRYKSNUXBRUSC-UHFFFAOYSA-N 281.312 0.244 0 40 CCAB COC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 71223600 ZKPHYUDUHAIMCK-MNOVXSKESA-N 262.309 0.440 0 40 CCAB biogenic CCOC(=O)N1CCN(C(=O)CCC(=O)O)CC1 4784726 QJLXDKRZISVFJW-UHFFFAOYSA-N 258.274 0.152 0 40 CCAB COc1ccccc1C(=O)NC[C@](C)(O)C(=O)O 90276397 NQDDNVOIEIDUQN-LBPRGKRZSA-N 253.254 0.261 0 40 CCAB CC(C)N1Cc2ncnn2C[C@H](C(=O)NC2CCC2)C1 306144658 ZLJJNSNBIVBYLH-LLVKDONJSA-N 277.372 0.787 0 40 CCAB CCc1ncsc1C(=O)N(C)CC(C)(CO)CO 97079720 QEVROKJTANOCPW-UHFFFAOYSA-N 272.370 0.768 0 40 CCAB CCOc1cc(CNCCNCCO)ccc1OC 22076062 XHXVRGNIQFNNKK-UHFFFAOYSA-N 268.357 0.765 0 40 CCAB COC(=O)c1ncn(Cc2nc(N)c3ccccc3n2)n1 72280959 YNJUANYBDGACKL-UHFFFAOYSA-N 284.279 0.638 0 40 CCAB O=C(NC[C@@H]1CCCO1)N1CCC[C@H](N2CCCC2=O)C1 72278021 GPBXBCOFTZUGBR-STQMWFEESA-N 295.383 0.962 0 40 CCAB CC[C@H](C)OCC(=O)N1CCC[C@@H](CC(N)=O)C1 89942323 MHGYYNZLBIILPA-QWRGUYRKSA-N 256.346 0.916 0 40 CCAB CCc1nnsc1C(=O)N1CCN(C[C@H](C)O)CC1 75602854 DZGLQXVCQHNATK-VIFPVBQESA-N 284.385 0.239 0 40 CCAB Cc1ccnc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n1 32611325 SQVOUSJKYLCZCJ-JTQLQIEISA-N 298.368 0.395 0 40 CCAB CCc1c(C)nc(N)n2c(SCC(N)=O)nnc12 35315126 WISFQGFZMOTJEM-UHFFFAOYSA-N 266.330 0.155 0 40 CCAB Cc1nc(NCC[S@@](C)=O)cc([C@H]2CNCCO2)n1 72387876 CFLCAZGOORLIOZ-WYRIXSBYSA-N 284.385 0.236 0 40 CCAB Cc1nc(N)cc([C@H]2CN(c3ncccn3)CCO2)n1 72387710 YLNFBAOKJQRSSQ-LLVKDONJSA-N 272.312 0.735 0 40 CCAB O=C(Nc1ccncc1)C(=O)N[C@@H](CO)Cc1ccccc1 36580048 GHPSWPSLBQESCO-CQSZACIVSA-N 299.330 0.740 0 40 CCAB CN(C)[C@@H]1CO[C@H](CNC(=O)CC(C)(C)C)[C@H]1O 77263840 ADEABMIOOCQJNK-FOGDFJRCSA-N 258.362 0.229 0 40 CCAB biogenic,in-vitro O=C1O[C@H]2C[C@@H]1N(C(=O)c1ccc3c(c1)OCO3)C2 75162265 GPNKTCQRRYLHFR-IUCAKERBSA-N 261.233 0.555 0 40 CCAB CCCN(CC(=O)O)C(=O)CN1CCCCC1=O 184900355 BWBJHWRVIGDFHQ-UHFFFAOYSA-N 256.302 0.322 0 40 CCAB OCCOc1nc(N2CCCC2)nc2c1CNCC2 72389636 WCPNTOKBNCGETF-UHFFFAOYSA-N 264.329 0.094 0 40 CCAB Cc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)c(C)c1 225962081 AAXJKUIWOIKXLO-UHFFFAOYSA-N 299.396 0.980 0 40 CCAB O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)[C@@H]1CCCN1 195554901 QXWRDCQQJLMKFA-UPJWGTAASA-N 267.373 0.108 0 40 CCAB CCOC(=O)CNC(=O)c1csc(-c2cnccn2)n1 44123824 VDXAKGSAOSQLKQ-UHFFFAOYSA-N 292.320 0.893 0 40 CCAB C[C@H]1CCCN(C(=O)CNC(=O)c2ccnn2C)C1 96192321 BLOYXUCNCYGGDF-JTQLQIEISA-N 264.329 0.408 0 40 CCAB C[C@@H](CC(=O)O)NS(=O)(=O)c1cccc(N(C)C)c1 339026476 PFHNOTREQVQJGI-VIFPVBQESA-N 286.353 0.894 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@@]2(C1)C(=O)NN=C2C(=O)O 95101145 FYDAGEQWAJJLGW-ZDUSSCGKSA-N 297.311 0.574 0 40 CCAB CN(C)Cc1nnc2n1CCCN(C(=O)c1c[nH]cn1)C2 96084749 KRKFRHWXNFHZQW-UHFFFAOYSA-N 289.343 0.109 0 40 CCAB Cc1cc(C(=O)NC[C@H](O)Cn2ccccc2=O)c(C)o1 96124361 USHDFMAACCOZRC-LBPRGKRZSA-N 290.319 0.849 0 40 CCAB NCCc1nc(CC(=O)N2CCCCCC2)no1 95095744 SOBKGEPBMODRHL-UHFFFAOYSA-N 252.318 0.516 0 40 CCAB COc1ccccc1[C@@H]1CN(CC(=O)O)CCN1C(C)=O 257310626 UFXOKHMGAXMURH-ZDUSSCGKSA-N 292.335 0.985 0 40 CCAB O=C(CCn1ccnc1)N1CC[C@](O)(CN2CCCC2)C1 257339423 ZBRFTOIUHKOOPH-HNNXBMFYSA-N 292.383 0.332 0 40 CCAB Cn1nnc(CNC(=O)N2CCC[C@@H]2[C@H]2CCCO2)n1 252488026 IHMQBVGWVHNRMV-NXEZZACHSA-N 280.332 0.063 0 40 CCAB C[C@@H]1CN(C(=O)NC[C@@H]2CCCNC2=O)CC[C@@H]1C(=O)O 626765424 QXACATRISDONTH-VWYCJHECSA-N 297.355 0.265 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)NC[C@H]1CCOC1 49154466 QCQMBIKVQXCQNJ-WDEREUQCSA-N 252.318 0.607 0 40 CCAB O=C([C@H]1CCCO1)N1CCN(c2ccccn2)C(=O)C1 1565522192 UZZDAQNKUJLZKX-LLVKDONJSA-N 275.308 0.436 0 40 CCAB CCS(=O)(=O)C[C@H](C)NC(=O)c1cccnc1 79094640 PLNXRDDDJTTWJE-VIFPVBQESA-N 256.327 0.635 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc4c3CCCC4)C[C@@H]12 1472789874 UQBCQNDKQIGUAN-AOOOYVTPSA-N 272.308 0.064 0 40 CCAB CC(=O)N1CCCN(C(=O)c2cc(C(N)=O)cs2)CC1 95955361 ZZAURZIFUOZICR-UHFFFAOYSA-N 295.364 0.541 0 40 CCAB COC(=O)N1CCC(CNC(=O)N2CCNC2=O)CC1 96120365 XVSGISXQEJOVIM-UHFFFAOYSA-N 284.316 0.200 0 40 CCAB O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H]1CCOC1 40929019 CYPWIAVWVUTTGU-NWDGAFQWSA-N 263.293 0.835 0 40 CCAB CN1C[C@H]2CN(C(=O)NC3CCOCC3)C[C@H]2C1 585383035 YTJSRRMQYBLRMI-PHIMTYICSA-N 253.346 0.368 0 40 CCAB O=C(c1ccc(S(=O)(=O)NC2CC2)o1)N1CCCC1 35597404 QYDAMLGVPJZPLI-UHFFFAOYSA-N 284.337 0.956 0 40 CCAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@](O)(C(=O)O)[C@@H]1CO 1772591667 KQFWDDXLELWZJH-OVADGNFGSA-N 270.325 0.704 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3cccc(O)c3)[C@@H]2C1 12139631 YFZQFRADKUKLJL-NXEZZACHSA-N 284.362 0.252 0 40 CCAB CCOCC(=O)NCc1nnc2ccc(OCC)nn12 238873293 NKQQUEJIWRVVTM-UHFFFAOYSA-N 279.300 0.176 0 40 CCAB COC[C@H](C)Nc1c(C)cnc2c1c(=O)n(C)c(=O)n2C 22767658 GCMPPDFXJNISHK-VIFPVBQESA-N 292.339 0.387 0 40 CCAB O=C(COc1ccccc1)NCC(=O)N1CCCC1 5937394 NDFNLMLFQQCWAH-UHFFFAOYSA-N 262.309 0.804 0 40 CCAB O=S(=O)(NC[C@H]1CCCO1)N1CCCCCC1 23389975 MOSRAHVQMVEECZ-LLVKDONJSA-N 262.375 0.876 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)CCc2cccnc2)C1 257277083 NWIXZERWECMEHX-HNNXBMFYSA-N 277.368 0.539 0 40 CCAB C/C=C/C(=O)NCCN1c2ccccc2N(C)S1(=O)=O 253472833 PZWPRAMDNUPCLI-ZZXKWVIFSA-N 295.364 0.880 0 40 CCAB C[C@H]1CN(c2ncnc3c2n(C)c(=O)n3C)C[C@@H](C)O1 2086929625 BGUMKISABKUWHE-DTORHVGOSA-N 277.328 0.281 0 40 CCAB CS(=O)(=O)N1CCCN([C@H]2CCSC2)CC1 1565522442 QERXYNZZTPHYKP-JTQLQIEISA-N 264.416 0.459 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](Oc2ccncc2Cl)C1 575610320 JBZOLGWYJFDQPM-SNVBAGLBSA-N 297.742 0.851 0 40 CCAB Cc1ccnc(N2CC[C@](F)(C(=O)N(C)C)C2)n1 585383342 CKCBUSOEODYUGX-GFCCVEGCSA-N 252.293 0.792 0 40 CCAB COc1ccnc(N2CCN(Cc3nc(C)no3)CC2)n1 298483917 VRCNVPGUCYWVJT-UHFFFAOYSA-N 290.327 0.499 0 40 CCAB Cc1ccccc1[C@H]1NC(=O)NC2=C1C(=O)N(CCO)C2 11665614 GHVZAOGSIGHOQG-CYBMUJFWSA-N 287.319 0.438 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1nncs1 5649259 DTBVBKURAWEEKE-YWIQKCBGSA-N 265.294 1.000 0 40 CCAB CNC(=O)c1cc(S(=O)(=O)N2CCC[C@@H](C)C2)cn1C 26744961 JUBYUILRHRANHM-SNVBAGLBSA-N 299.396 0.805 0 40 CCAB COc1c(C)cnc(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])c1C 50448116 HTJDRRPOBHEBOP-MWLCHTKSSA-N 279.296 0.988 0 40 CCAB CCN(CC)CCNC(=O)c1nc2ccccc2c(=O)[nH]1 20746047 WXZJYAABZNXOSM-UHFFFAOYSA-N 288.351 0.995 0 40 CCAB CNC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 102382452 RNUIAKBDLYUVCR-QHZLYTNSSA-N 262.309 0.318 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(C(=O)CO[C@@H](C)CC)C1 92561890 IETRGEKTUBJYJM-QWRGUYRKSA-N 292.401 0.342 0 40 CCAB N[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 102997710 ULOACUZXAWMIQS-DCYVHYNXSA-N 270.126 0.326 0 40 CCAB O=C(O)CS(=O)(=O)CC(=O)N1CCCc2ccccc21 420417 HXDRVWCGMMKIBG-UHFFFAOYSA-N 297.332 0.465 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)NC[C@H]1CCCN1 53254622 VAQZRAIAVAXIIT-SECBINFHSA-N 258.347 0.057 0 40 CCAB Nc1nccnc1C(=O)OCC(=O)N1CCCCCC1 3508771 ZTRBBBPYZPMHIU-UHFFFAOYSA-N 278.312 0.618 0 40 CCAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1nnc[nH]1 103839025 ZJVWZUQRNSKYLT-DTORHVGOSA-N 291.311 0.309 0 40 CCAB C[C@@H](CNC(=O)[C@H]1COc2ccccc2O1)C(=O)O 54309496 UOEXATSFAWTSDN-GZMMTYOYSA-N 265.265 0.663 0 40 CCAB C[C@H](NC(=O)CS(C)(=O)=O)[C@@H]1C[C@H]2CC[C@H]1C2 107312474 CCXHPUQZXWWFDO-NAKRPEOUSA-N 259.371 0.972 0 40 CCAB O=C(O)CCN1CCN(CC(=O)NC2CCCCC2)CC1 35687247 PZDVETCMORJICI-UHFFFAOYSA-N 297.399 0.528 0 40 CCAB CNC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 22273684 AMYWIMQSVROTMM-UHFFFAOYSA-N 270.354 0.815 0 40 CCAB Cc1cc(NC(=O)NC[C@H](C)N2CCOCC2)no1 27349091 NADZZNCCKPWFGO-VIFPVBQESA-N 268.317 0.825 0 40 CCAB COC1=CC=C[C@@]23[C@H]4[C@H]5[C@H]6[C@H]5[C@H](n5c(=O)n(C)c(=O)n54)[C@@]12[C@H]63 104287679 GMXXBVQRVHKNTC-RCCWLETGSA-N 297.314 0.036 0 40 CCAB O=C1CN(c2ncnc3[nH]cnc23)CCN1C1CC1 84334750 UPKLDVGAQPSGOX-UHFFFAOYSA-N 258.285 0.164 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1 36139248 KJNDIWBXKRQJHC-UHFFFAOYSA-N 275.761 0.671 0 40 CCAB CNC(=O)CCNS(=O)(=O)N1CCc2ccccc2C1 58329639 SVJRIRQZFVMXID-UHFFFAOYSA-N 297.380 0.015 0 40 CCAB O=C(O)[C@H]1c2[nH]cnc2CCN1C(=O)C1CCOCC1 72421683 FZWDNFKCHCRQIE-LLVKDONJSA-N 279.296 0.347 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N[C@@H](C)Cn2cccn2)C1 45742019 MCZIQYFKPKUWAD-RYUDHWBXSA-N 286.401 0.838 0 40 CCAB COC[C@@H](C)NC(=O)Cn1c(-c2ccccc2)noc1=O 60106932 NQBPHCKDQZKPFT-SNVBAGLBSA-N 291.307 0.654 0 40 CCAB CCNC(=O)CN1CCN(Cc2c(C)noc2C)CC1 29668781 KUVKCFXEZVUQLA-UHFFFAOYSA-N 280.372 0.545 0 40 CCAB Cc1ccc(C(=O)NCCN2C(=O)CCC2=O)s1 72818792 PFXGCMJBUQEBGG-UHFFFAOYSA-N 266.322 0.935 0 40 CCAB Cc1ccccc1NC(=O)C[S@](=O)CC(=O)O 5509392 CPFJYGINUIIMNS-QGZVFWFLSA-N 255.295 0.767 0 40 CCAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(N)=O)C1=O 15399085 ARRJKBKBQWUHMX-GFCCVEGCSA-N 283.234 0.217 0 40 CCAB COc1c[nH]c(C(=O)Nc2nncs2)cc1=O 61720021 BWDQKSKHRGCRGY-UHFFFAOYSA-N 252.255 0.487 0 40 CCAB CCn1ccnc1CN1CCN([C@H]2C[C@@H](C)OC2=O)CC1 69489372 GSDCUSHCLSFKLM-OLZOCXBDSA-N 292.383 0.725 0 40 CCAB Nc1ccncc1C(=O)N1CCN(c2ncccn2)CC1 82316255 YQRLERAZZBXSCK-UHFFFAOYSA-N 284.323 0.416 0 40 CCAB O=C(c1ccncc1)N1CCN([C@H]2CCC[C@H]2O)CC1 84615056 SXJIEHSJBUMPBH-UONOGXRCSA-N 275.352 0.753 0 40 CCAB CN(c1cccnn1)C1CCN(C(=O)c2cc[nH]n2)CC1 69927764 DQPYEYNUGJIZEM-UHFFFAOYSA-N 286.339 0.941 0 40 CCAB CC(C)[C@@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 98063880 PLGWNLXBZUOGTF-RXMQYKEDSA-N 250.262 0.456 0 40 CCAB COCC(=O)N1CC2(C1)OCC[C@H]2COc1cccnc1 306126449 DWFBWQJMEKPQPL-LBPRGKRZSA-N 292.335 0.724 0 40 CCAB COC(=O)[C@@H](Cc1ccccc1)N1CCS(=O)(=O)CC1 36382178 NZONWRGGRSQSHI-CYBMUJFWSA-N 297.376 0.501 0 40 CCAB CS(=O)(=O)N1CC=C[C@@H]1C(=O)NCc1ccc(F)cc1 72324214 VDEVELHVZZXDMV-GFCCVEGCSA-N 298.339 0.642 0 40 CCAB Cc1nc2c(Nc3c(C(N)=O)nn(C)c3C)ncnc2[nH]1 72240942 AACMJSONVCYBBD-UHFFFAOYSA-N 286.299 0.546 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)C(=O)O 218027908 AGHDKOQXGORWCF-FOGDFJRCSA-N 269.322 0.369 0 40 CCAB CC1(C)[C@@H](C(=O)N2CCC[C@H](C(N)=O)C2)[C@H]1C(=O)O 34926421 RHLBCWMZENCYAI-YIZRAAEISA-N 268.313 0.067 0 40 CCAB CNc1nccnc1C1CCN(S(C)(=O)=O)CC1 72381670 YXMPOEWQWFXGJL-UHFFFAOYSA-N 270.358 0.657 0 40 CCAB CN1CCN(c2nnc(-n3cccc3C=O)s2)CC1 45796083 DNOXLXQULPTJOQ-UHFFFAOYSA-N 277.353 0.893 0 40 CCAB Cc1nccn1CCNC(=O)c1cc2n(n1)CCCO2 90626491 DJGORNMWFGHNIL-UHFFFAOYSA-N 275.312 0.601 0 40 CCAB CN(C)C(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2c1cnn(C)c1 96056632 QDMKGJKFJXTYFW-VXGBXAGGSA-N 291.355 0.671 0 40 CCAB Cc1cc(C(=O)N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)no1 96063961 ARCWGFKXMOPAEL-MNOVXSKESA-N 299.352 0.231 0 40 CCAB CN1C(=O)CO[C@@H]2CN(C(=O)NCc3ccccc3)C[C@@H]21 96246276 IWKVTGJNAPVLQW-QWHCGFSZSA-N 289.335 0.438 0 40 CCAB O=C(O)CN1C[C@H]2CC[C@@H](C1)C2C(=O)NCc1ccco1 96252362 KZSFOEFLTWJKIS-BVUQATHDSA-N 292.335 0.938 0 40 CCAB CC(C)N1CCc2nnc(COc3cncnc3)n2CC1 96259207 MQZDTFDHPVRYAL-UHFFFAOYSA-N 288.355 0.914 0 40 CCAB CC(C)N1C(=O)C[C@H](NC(=O)/C=C/c2ccco2)C1=O 96453162 COAISRAXTIVPSB-QRGHLMKCSA-N 276.292 0.945 0 40 CCAB C[C@H]1CN(C(=O)C2CCCC2)CCN1S(C)(=O)=O 95989044 IOGVAAWBFAMPMA-JTQLQIEISA-N 274.386 0.669 0 40 CCAB COC[C@]1(N)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O 242548216 LDGJLRPBPJMXAJ-UTUOFQBUSA-N 255.339 0.541 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CC[C@H](NCC(=O)O)CC1 242498443 HEUWBVINJBPYAM-XYPYZODXSA-N 254.330 0.983 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(CO)C(=O)O 252514062 AZPQYKROTFGSDF-WZRBSPASSA-N 284.333 0.650 0 40 CCAB CC(C)(C)[C@H](O)C[C@H](CO)NS(=O)(=O)c1ccco1 252481516 CNJGUFITAMIDGS-NXEZZACHSA-N 291.369 0.716 0 40 CCAB O=c1/c(=C/N2CCc3ccccc32)sc2ncnn12 618254478 COQWVRUGSWZHQX-XFFZJAGNSA-N 270.317 0.671 0 40 CCAB O=C(NCCOCCn1ccnc1)c1ccncc1F 575620898 WEOHYGVPSVFAQM-UHFFFAOYSA-N 278.287 0.864 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)N(C)C)C1 575403071 CNLVFSIEVVSSCS-YUSALJHKSA-N 276.340 0.511 0 40 CCAB O=C(NCCN1CCOCC1)N1CCO[C@@H]2CCC[C@H]21 54540310 INJIKXMLVUJCTP-CHWSQXEVSA-N 283.372 0.282 0 40 CCAB COCCNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 17321374 ZAIRFCVXVOYKCP-UHFFFAOYSA-N 286.353 0.313 0 40 CCAB COCCNC(=O)N1CCC2(CC1)OCCCO2 75156660 QJSLBZRVMIEHIE-UHFFFAOYSA-N 258.318 0.571 0 40 CCAB CN(C)C[C@H]1CSCCCN1C(=O)c1ccc(O)nn1 85473127 BDSNZPNKUPSQHY-JTQLQIEISA-N 296.396 0.692 0 40 CCAB COc1cccc(OCC(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)c1 85468917 JTEUVKCZUGWGPI-UHIISALHSA-N 295.335 0.322 0 40 CCAB O=C(NCC[C@@H](O)C1CC1)C(=O)Nc1ccccc1 77108193 HTPIEPYFKDDHBB-GFCCVEGCSA-N 262.309 0.902 0 40 CCAB COC[C@@H](O)CN1CCC[C@@H](Cc2nccn2C)C1 90004241 CGDSHTZYWIGCMX-STQMWFEESA-N 267.373 0.682 0 40 CCAB CC1CCN(C[C@H](O)CN2CC(n3cccn3)C2)CC1 72254015 BRWQZLPYPGXCRT-HNNXBMFYSA-N 278.400 0.833 0 40 CCAB CCC[C@H](C)N(C)C(=O)Cn1ccc(=O)[nH]c1=O 40519931 UNSNDFZYELCWDU-VIFPVBQESA-N 253.302 0.184 0 40 CCAB COCCOc1cc(C(=O)NC[C@H](C)O)ccn1 179842616 MZCKRPDBPLIUCZ-VIFPVBQESA-N 254.286 0.217 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2COC[C@]2(C(=O)O)C1 238210183 YHUJAKLVDJODPS-QPUJVOFHSA-N 257.286 0.955 0 40 CCAB OCC[C@H]1CN2CCC[C@H]2CN1CC1(O)CCOCC1 1615191252 NNJPYDORFODEMB-KBPBESRZSA-N 284.400 0.059 0 40 CCAB C/C=C/Cn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 5251866 IAKGARPKYVVTST-AATRIKPKSA-N 287.323 0.571 0 40 CCAB CC1=N[C@H](C(=O)NCC(N)=O)Cc2c1[nH]c1ccccc21 5757839 QDIABRQRKUURDE-LBPRGKRZSA-N 284.319 0.503 0 40 CCAB O=S(=O)(NCCCO)c1cccc2cccnc12 11804487 QRFMOYDMCOVDOU-UHFFFAOYSA-N 266.322 0.896 0 40 CCAB Cc1c(CCO)sc[n+]1Cc1cncnc1N 13540412 PWMQZXCKDPDSPD-UHFFFAOYSA-N 251.335 0.299 0 40 CCAB in-vitro Cc1ccccc1OCC(=O)N1C[C@H]2C[C@H]1C(=O)O2 101453066 KGZARMMZBDDYTI-MNOVXSKESA-N 261.277 0.900 0 40 CCAB Cc1nnsc1C(=O)N1CCN(CCF)CC1 390829557 FFCVJEUODJOHHP-UHFFFAOYSA-N 258.322 0.574 0 40 CCAB Cn1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)n1 8768029 RJZTUWYHMRWLRP-UHFFFAOYSA-N 269.264 0.909 0 40 CCAB CN1C(=O)CC[C@@H](N2Cc3c(N)cccc3C2=O)C1=O 202463092 BFAKEGSEMVIKLE-LLVKDONJSA-N 273.292 0.372 0 40 CCAB in-vitro C[C@@H](O)CN(C[C@@H](C)O)C(=O)Cc1ccccc1 41320934 YBADQXMITPFHSZ-VXGBXAGGSA-N 251.326 0.819 0 40 CCAB CN(C)c1cccc(C(=O)NCCN2C(=O)COC2=O)c1 575617637 YJKUHGAAYKVJRC-UHFFFAOYSA-N 291.307 0.461 0 40 CCAB Cc1[nH]c2nc(NC(=O)c3ccco3)nn2c(=O)c1C 96795027 VGKOVICIDHWYGG-UHFFFAOYSA-N 273.252 0.880 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCc3ccccc32)CCO1 50850684 MUFVVMRARRJLDH-KGLIPLIRSA-N 288.347 0.819 0 40 CCAB Cc1noc(C)c1CN1CCN([C@H](C)C(=O)O)CC1 51659534 UPGKIRLVWGPVLL-SNVBAGLBSA-N 267.329 0.882 0 40 CCAB O=c1oc(-c2ccc(F)cc2)nn1CCN1CCOCC1 21531996 LZHPIEYQCXIEKE-UHFFFAOYSA-N 293.298 0.975 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@@H]1CC(=O)N(C2CC2)C1 71881326 CUBQGVDMILAOJT-MRVPVSSYSA-N 268.313 0.065 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1c2ccccc2CO[C@@H]13 2129260 JAKDDXGVWGWOEV-VCSATFKPSA-N 299.282 0.914 0 40 CCAB biogenic C[C@H]1C(=O)NCCN1C(=O)[C@@H]1Cc2ccccc2O1 72096487 QTFUDFBYJHXKQB-CABZTGNLSA-N 260.293 0.337 0 40 CCAB Cc1nn(C)cc1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 4078646 YACKRCOHVOEAOY-KXNHARMFSA-N 293.323 0.223 0 40 CCAB O=C(O)C12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2 4087310 ZGOHSJGPNWPPHD-LVEPVHQESA-N 299.120 0.699 0 40 CCAB CC(=O)O[C@@H](C)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 4804107 DRGGRGCCCZZWAL-INTQDDNPSA-N 251.282 0.889 0 40 CCAB O[C@H]1CN(C2Cc3ccccc3C2)C[C@@H]1N1CCOCC1 22926016 KSMWJRIEQOAWEU-IRXDYDNUSA-N 288.391 0.531 0 40 CCAB CSC[C@@H](C(=O)O)N1C(=O)[C@H]2CCCC[C@H]2C1=O 12504530 VUSVLCRDPBARIH-YIZRAAEISA-N 271.338 0.978 0 40 CCAB in-vitro CCN1CCN(S(=O)(=O)c2cccc(N)c2)CC1 34651048 WRSXVRQLSKYZMN-UHFFFAOYSA-N 269.370 0.595 0 40 CCAB CCOCc1ccccc1CNC(=O)[C@@H]1C[C@H](O)CN1 37762378 CVZKJTINMZFVEU-KBPBESRZSA-N 278.352 0.562 0 40 CCAB C[C@H](OC(=O)c1cnn(-c2ccccc2)c1)C(N)=O 25122724 LXEVHEHLHZLYTN-VIFPVBQESA-N 259.265 0.903 0 40 CCAB C[C@H](OC(=O)c1cc(Cl)c[nH]1)C(=O)N1CCNC1=O 25200801 KDJNYXITCMYTLB-LURJTMIESA-N 285.687 0.765 0 40 CCAB CCNC(=O)CNC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 58179776 SEHUQXCLCNQVCL-NSHDSACASA-N 297.399 0.523 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1cccc(F)c1 3372564 VENAVNSFAMZRRX-UHFFFAOYSA-N 267.256 0.841 0 40 CCAB C[C@@H](NC(=O)C1=NN(C)C(=O)CC1)[C@@H]1CCCO1 27883139 SKIRSUOWJXIZPZ-SCZZXKLOSA-N 253.302 0.278 0 40 CCAB Cn1cnnc1SCC(=O)Nc1sccc1C(N)=O 3396510 BTDZNGCMCCSOMK-UHFFFAOYSA-N 297.365 0.706 0 40 CCAB NC(=O)CSC(=S)N(N)CCOc1ccccc1 2240059 CCQNAZDQOWGIOI-UHFFFAOYSA-N 285.394 0.745 0 40 CCAB Nc1cccc(-n2nnnc2CN2CCOCC2)c1 20081962 UCUZEADKEJRQDA-UHFFFAOYSA-N 260.301 0.077 0 40 CCAB CSC1=N[C@]2(N=C(N)N1)C(=O)N(C)c1ccccc12 20799758 CMQYQCZSYOBDQL-LBPRGKRZSA-N 275.337 0.453 0 40 CCAB O=C(Nc1cc[nH]n1)[C@H]1CC(=O)N(CC(F)(F)F)C1 48798799 JIWQRSUSMGPDNF-LURJTMIESA-N 276.218 0.759 0 40 CCAB CCOC(=O)N1CCN(c2nc(N)nc3[nH]cnc23)CC1 13548707 ZMXLCSYEQUIOPO-UHFFFAOYSA-N 291.315 0.214 0 40 CCAB Cc1nnc(S)n1-c1ccc(S(N)(=O)=O)cc1 6402026 NCBBVNJTQCETNM-UHFFFAOYSA-N 270.339 0.512 0 40 CCAB Cc1ccccc1CC(=O)OCc1nc(N)nc(N)n1 7503514 OCYGQSCSUIWYIJ-UHFFFAOYSA-N 273.296 0.630 0 40 CCAB CCc1ccc(S(=O)(=O)NCC(=O)OC)cc1 8447952 AQJQSWUXOXRMSB-UHFFFAOYSA-N 257.311 0.700 0 40 CCAB CCC[C@@H](C)C(=O)N1CCN(S(=O)(=O)CC)CC1 69742947 VPSADCBVWVDCNO-LLVKDONJSA-N 276.402 0.917 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CCc1ccncc1 71897127 GUXYWALVUBKWEA-NEPJUHHUSA-N 250.298 0.232 0 40 CCAB CN1CCCC[C@@H]1C(=O)N1CCC[C@H](n2cncn2)C1 72277957 ZGTANZQLWCTMPF-QWHCGFSZSA-N 277.372 0.926 0 40 CCAB COc1cccc(CNC(=O)CNCCn2cccn2)c1 72267839 NPOWPLQIPOFEFG-UHFFFAOYSA-N 288.351 0.798 0 40 CCAB Cc1cnc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cn1 84258233 IRZIEHOEOGIQSP-ZIAGYGMSSA-N 290.367 0.456 0 40 CCAB O=C1NCCN(CCn2cncn2)[C@H]1c1cccs1 72800438 DHGKQENVBJGMLY-NSHDSACASA-N 277.353 0.513 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)NC1CCC(O)CC1 89598077 BAFDYVWXHVFQJN-WHXUTIOJSA-N 290.385 0.024 0 40 CCAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2N1 78404039 UJDBETPOVITHRK-LLVKDONJSA-N 295.408 0.979 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccsc1)NC(=O)N2 38671248 ZXUWVFJFILUNNL-SSDOTTSWSA-N 278.293 0.360 0 40 CCAB CN1CCc2[nH]nc(-c3n[nH]c4c3CN(C)CC4)c2C1 31772089 UOZUPRXCVLGPLN-UHFFFAOYSA-N 272.356 0.776 0 40 CCAB in-vitro Cc1ccc([C@@H]2CN(CC(=O)N(C)C)CCO2)nc1 72385390 FYVNSHAKPYGMTD-ZDUSSCGKSA-N 263.341 0.852 0 40 CCAB CCC(=O)Nc1ccc(-n2nnn(CCOC)c2=O)cc1 75163200 DYLOJFXYVJXBLV-UHFFFAOYSA-N 291.311 0.424 0 40 CCAB COCCS(=O)(=O)n1c(N)nc2ccccc21 72220943 LLVMVQVHXBEXBJ-UHFFFAOYSA-N 255.299 0.443 0 40 CCAB CN1CCC[C@H](NC(=O)c2cccc(-n3cnnn3)c2)C1 78394502 MIYCHSNSJPSXPX-LBPRGKRZSA-N 286.339 0.486 0 40 CCAB O=Cc1ccccc1OCC(=O)N1CCC(O)CC1 72226306 CKRNTLWRBUJVTA-UHFFFAOYSA-N 263.293 0.861 0 40 CCAB CNC(=S)Nc1nc(Cl)cc(N2CCOCC2)n1 225880831 LCCAKWZRAOKADZ-UHFFFAOYSA-N 287.776 0.883 0 40 CCAB COC(=O)CN1CCN(C(=O)[C@@H]2CC=CCC2)CC1 195571277 BIPZRMXHIUJXGU-GFCCVEGCSA-N 266.341 0.660 0 40 CCAB Cc1ccnc(NC(=O)[C@@H]2CS[C@H](C)C(=O)N2)c1 227115450 HKCRZBDNQPDLEC-BDAKNGLRSA-N 265.338 0.949 0 40 CCAB COc1cccc(C(=O)N2CC(n3ccnn3)C2)c1OC 225690977 ULSMKWZUUJUOHV-UHFFFAOYSA-N 288.307 0.992 0 40 CCAB CN(C)C(=O)N1C[C@@H]2COC[C@]2(c2nnc(C3CC3)o2)C1 96110125 HOGHUJZYKPWKOM-QMTHXVAHSA-N 292.339 0.828 0 40 CCAB CS(=O)(=O)C[C@@]1(c2ccc(F)cc2)OC[C@H](CO)O1 96531689 DHTVAKXFTJYRET-NWDGAFQWSA-N 290.312 0.431 0 40 CCAB CN1CCC2(CCN(C(=O)C3CCOCC3)CC2)C1=O 96046732 PDEQUGKICHQYNF-UHFFFAOYSA-N 280.368 0.884 0 40 CCAB OCCN1CCC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1 96223692 RVXZKHAPGIFLOJ-TZMCWYRMSA-N 278.356 0.504 0 40 CCAB C[C@@H]1CCCN(C(=O)CNC(=O)c2ccn(C)n2)C1 96192634 SJHXKPXZCYDLNK-SNVBAGLBSA-N 264.329 0.408 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)C3CC=CC3)CC[C@@H]12 96107071 QXYVBCJCVMNDPD-NEPJUHHUSA-N 264.325 0.316 0 40 CCAB OCCN1CCO[C@@]2(CCCN(c3ncccn3)C2)C1 96226796 FRINFGKZJKSLRI-AWEZNQCLSA-N 278.356 0.140 0 40 CCAB CNC(=O)[C@@H]1C[C@@H]2CCN(c3nnc(C)s3)C[C@H]2O1 96042983 XGKFRPCYGHUUQQ-LPEHRKFASA-N 282.369 0.576 0 40 CCAB CN1CCO[C@H]2CN(C(=O)c3ccno3)CC[C@@H]2C1 96082331 HOWGFDSSVBDTLI-PWSUYJOCSA-N 265.313 0.467 0 40 CCAB CCN1CCN(C(=O)c2cnn(C)c2Cl)CC1 96181084 PDIPUBFAWIGJSO-UHFFFAOYSA-N 256.737 0.851 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)c1ncccn1)C2 247929692 FMTAGTFURWOQNU-VIFPVBQESA-N 265.338 0.823 0 40 CCAB O=C(c1ccncn1)N1CCOC[C@H]1CCc1cnccn1 257224013 DZXNPBQNBMXYMB-CYBMUJFWSA-N 299.334 0.740 0 40 CCAB COCC(=O)N[C@@H]1CN(CCc2ccccc2)C[C@H]1O 257208136 BKWZZCYJCDJVSR-ZIAGYGMSSA-N 278.352 0.037 0 40 CCAB O=C(/C=C/c1cnc[nH]1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 585291959 UDRXAYWBHUVZED-BYNAWZOMSA-N 265.313 0.204 0 40 CCAB Cc1ccccc1CCNC(=O)Cn1nc(C)n(C)c1=O 585090254 JLNLNANRYQZVLC-UHFFFAOYSA-N 288.351 0.558 0 40 CCAB CC[C@H](N[C@H]1CCN(C(=O)C2CC2)C[C@@H]1CC)C(N)=O 84736205 CQJSZLUNOZZBAS-DRZSPHRISA-N 281.400 0.877 0 40 CCAB CC(=O)N1CCC(C(=O)N[C@H]2CC(=O)N(C3CC3)C2)CC1 74889728 DCYPSZHJMIMAMY-LBPRGKRZSA-N 293.367 0.124 0 40 CCAB Cc1nc(CC(=O)N2CCOC[C@@H]2C(=O)O)cs1 88376300 MCNHQTOGQXGXMU-SECBINFHSA-N 270.310 0.306 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)c1cnc2ccccc2n1 88374772 LTWRKEYVXZPGGC-LBPRGKRZSA-N 287.275 0.555 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@@H](n2ccnn2)C1 206923832 NGUMCKDWWRQWKR-MRVPVSSYSA-N 264.314 0.525 0 40 CCAB CCCCOC(=O)[C@H](C)Nc1nnc(O)nc1O 13739287 GCBXUTDKTXHMAY-LURJTMIESA-N 256.262 0.427 0 40 CCAB O=S(=O)(O)CCCSC(=S)N1CCOCC1 5376169 JHGNPYXYMDUUMC-UHFFFAOYSA-N 285.412 0.615 0 40 CCAB COC(=O)CN1C(=O)/C(=C/c2ccccc2)NC1=S 8092019 ZKWLPVULPGZWQZ-YFHOEESVSA-N 276.317 0.917 0 40 CCAB C[C@@H](Cn1cncn1)NC(=O)c1cnc2ccccn2c1=O 19457964 KXLMGHTVIXJGIJ-JTQLQIEISA-N 298.306 0.105 0 40 CCAB O=C(NC[C@H]1COC2(CCCCC2)O1)C(=O)NC1CC1 5351628 ODCLOSAMRXCJMZ-NSHDSACASA-N 282.340 0.457 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)N1CCSCC1 575608525 NWOFFZDWCUVLJF-UHFFFAOYSA-N 279.365 0.696 0 40 CCAB O=C(c1cnc(O)[nH]1)N1CC[C@H](OCC2CC2)C1 390830139 IZNXNXIUQPBSRC-VIFPVBQESA-N 251.286 0.756 0 40 CCAB CC(C)(C)NC(=O)CN1C(=O)NC2(CCCC2)C1=O 5292943 ALSVIQNZRSOKLL-UHFFFAOYSA-N 267.329 0.766 0 40 CCAB Cn1ccc2c(N3CCN(CCO)CC3)ncnc21 1889077219 MQERHUXZYISKIB-UHFFFAOYSA-N 261.329 0.083 0 40 CCAB O=C([C@@H]1CN(Cc2ccncc2)CCO1)N1CCCC1 1889099069 IVGOKVGRYLZULS-AWEZNQCLSA-N 275.352 0.905 0 40 CCAB COc1ccc(Cl)cc1NC(=O)CN1CCNC(=O)C1 2650647 FLKCNZCLGPAFCZ-UHFFFAOYSA-N 297.742 0.719 0 40 CCAB CNC(=O)CNC(=O)COc1cc(C)cc(C)c1 9503757 GIBMCQNLHCNZSS-UHFFFAOYSA-N 250.298 0.544 0 40 CCAB O=C(c1cccnc1)N1CCN(c2cnccn2)CC1 25832525 AGCXBPUFKISQKN-UHFFFAOYSA-N 269.308 0.834 0 40 CCAB O=C(c1cnco1)N1CC[C@@H]2C[C@@]21C(=O)N1CCCC1 2056225178 GCOJHVWFOMGPJZ-YGRLFVJLSA-N 275.308 0.902 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(c2ncncc2F)C1 2298048628 FQFVCFWJAQTVCU-MRVPVSSYSA-N 274.321 0.134 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c(C(=O)O)cc(C3CC3)nc21 20216519 YNAAJIOEGXJCFK-UHFFFAOYSA-N 261.237 0.197 0 40 CCAB Cc1[nH]c2nc(-c3ccccc3)nn2c(=O)c1CCO 100650729 DAHYHJAZRWLQDV-UHFFFAOYSA-N 270.292 0.928 0 40 CCAB CCOc1cc(C(=O)NS(C)(=O)=O)ccc1OC 40544119 GQHRTOCXGSAIAN-UHFFFAOYSA-N 273.310 0.783 0 40 CCAB Cc1cnc(C(=O)N2CCO[C@H](c3nc(C)n[nH]3)C2)cn1 76045060 WTEQYKQVUMPLIT-NSHDSACASA-N 288.311 0.425 0 40 CCAB C[C@@H]1CN(C(=O)CCn2ccnc2)C[C@H]1N1CCOCC1 76051790 KPGHKVPSXLYXRC-ZIAGYGMSSA-N 292.383 0.452 0 40 CCAB CCN(CC)CCCN1CC(=O)N2CCCCN2C(=O)C1 1579207 GHCJCMPOUJQGRM-UHFFFAOYSA-N 296.415 0.400 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)O)c(OC(C)=O)c1 1587798 RYXWHKCDZIEAQA-UHFFFAOYSA-N 273.266 0.817 0 40 CCAB CC(C)c1ccccc1OC[C@H](O)CN(CCO)CCO 2694340 SLJMWASOQYJUTM-CQSZACIVSA-N 297.395 0.836 0 40 CCAB O=C(NC[C@@H]1CCCO1)C1(n2cnnn2)CCCCC1 72404121 JGZDPWHEKZZKTL-NSHDSACASA-N 279.344 0.628 0 40 CCAB C[C@@H](CNC(=O)CCn1cncn1)N1C[C@@H](C)O[C@H](C)C1 47494790 ZJUJSSNDXWHVQN-YNEHKIRRSA-N 295.387 0.282 0 40 CCAB COCCNC(=O)CN1CCN(Cc2ccco2)CC1 23467452 LJUITDCZEDTRHR-UHFFFAOYSA-N 281.356 0.160 0 40 CCAB O=S(=O)(c1ccc(NC2CC2)nc1)N1CCOCC1 23640379 ZDSQRQWPPYFJSR-UHFFFAOYSA-N 283.353 0.677 0 40 CCAB C[C@@H](NC(=O)C(=O)[C@@H]1C(O)=Nc2ccccc21)C(=O)O 25326773 ARTYSUSQKLAXHH-HZGVNTEJSA-N 276.248 0.530 0 40 CCAB CC(C)NC(=O)CN(C)c1cc(Cl)nc(N)n1 43534919 BNTJTODTCBXCFM-UHFFFAOYSA-N 257.725 0.673 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(c4nccs4)C(=O)[C@@H]13)O2 101342784 KGBDEFWFIYRKEU-OUDXYJABSA-N 278.289 0.514 0 40 CCAB CCCCOCCN(C)CC(=O)NCCCOC 56282970 CNSNMSRFEGDVSA-UHFFFAOYSA-N 260.378 0.888 0 40 CCAB CC[C@H](C(=O)N[C@@H](C)[C@H](C)n1cncn1)N1CCCC1=O 108484866 AQTRHMNCSKRJLP-SDDRHHMPSA-N 293.371 0.745 0 40 CCAB CC[C@@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1 10022996 JMWKTUCAPMAOAI-MRVPVSSYSA-N 256.327 0.862 0 40 CCAB CN1CCN(c2nc(NCCO)c3ccccc3n2)CC1 2180580 BBQYGFZJQCONDI-UHFFFAOYSA-N 287.367 0.786 0 40 CCAB CC(=O)N1CCN(c2cn[nH]c(=O)c2Cl)CC1 45796228 IAMAUUVLHYPRDG-UHFFFAOYSA-N 256.693 0.092 0 40 CCAB O=C(NC(CO)CO)[C@H]1C[C@]12CCCc1ccccc12 97374802 IPILGHHTFJYXGU-ZBFHGGJFSA-N 275.348 0.750 0 40 CCAB COC(=O)N1CCCN(C(=O)c2ccccn2)CC1 60018149 NLHCLNRNKAYWTN-UHFFFAOYSA-N 263.297 0.996 0 40 CCAB CC(C)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1 67897162 AIORHJYCQSQXJT-KGLIPLIRSA-N 275.352 0.902 0 40 CCAB biogenic,in-vitro COCC(=O)N1CCN(C(=O)c2cccc(C)n2)CC1 48344876 JQZUXMPQEBCNML-UHFFFAOYSA-N 277.324 0.321 0 40 CCAB CNC(=O)CCNS(=O)(=O)Cc1ccccc1 49154912 KFSIMLHPGPBKIT-UHFFFAOYSA-N 256.327 0.242 0 40 CCAB O=C(Nn1cnnc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9191178 XUCBRMLLMLYKSV-SECBINFHSA-N 289.270 0.540 0 40 CCAB CCC(=O)N1CCC[C@@H](c2cc(=O)[nH]c(N)n2)C1 72361309 MENZOKBQFURLBA-MRVPVSSYSA-N 250.302 0.468 0 40 CCAB Cc1ccc(NCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 4304068 QKLZBFQWCKPRDI-UHFFFAOYSA-N 299.334 0.881 0 40 CCAB Cc1c(I)cnn1CC(=O)O 6254819 BOWHEDPTKNLGGJ-UHFFFAOYSA-N 266.038 0.881 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)NCCCn1ccnc1 65552676 JLIHYRWPSCTZEU-LBPRGKRZSA-N 264.329 0.400 0 40 CCAB CC(C)N1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]21 67897203 WPJSZGRCQBCVNY-MNOVXSKESA-N 264.329 0.230 0 40 CCAB biogenic,in-vitro Cc1cc(NC(=O)[C@H](C)N[C@H]2CCc3ncnn3C2)no1 69534778 YKKNDWWCNHNZRT-UWVGGRQHSA-N 290.327 0.506 0 40 CCAB c1nc(N[C@@H]2CCc3ncnn3C2)c2cc[nH]c2n1 71859554 QMYMGDNDZJXLOQ-MRVPVSSYSA-N 255.285 0.976 0 40 CCAB Cn1cc(CNc2cc(N3CCC[C@@H]3CO)ncn2)cn1 72276177 IFIDBWSLDSDBMJ-GFCCVEGCSA-N 288.355 0.783 0 40 CCAB CCC(=O)N1CCC[C@H](C(=O)NC[C@@](C)(O)COC)C1 72304509 SAPDHBTUUYQCMU-SMDDNHRTSA-N 286.372 0.149 0 40 CCAB CN(Cc1ncnn1C)S(=O)(=O)c1ccccc1F 74980120 WBJAZZZECIUGCC-UHFFFAOYSA-N 284.316 0.775 0 40 CCAB Cc1nnccc1C(=O)N1CCN(c2ncccn2)CC1 72239342 OCAWQQSMRCWJRF-UHFFFAOYSA-N 284.323 0.537 0 40 CCAB CC(=O)N(C[C@H]1CCCCN1C(=O)CN)C1CC1 79417451 MVUNGPBRTAOJST-GFCCVEGCSA-N 253.346 0.337 0 40 CCAB COc1cc([C@@H]2CNC(=O)[C@@H]2C(=O)O)cc(OC)c1OC 40449420 YJBQRZSWQQWJKN-GZMMTYOYSA-N 295.291 0.627 0 40 CCAB C[C@H]1CN(CC(=O)N2CCO[C@H](C)C2)[C@@H](C)CO1 44910606 NKULDUXJYMCAGB-TUAOUCFPSA-N 256.346 0.343 0 40 CCAB Cn1c(=O)[nH]c2c(c1=O)C=NCN2C(=O)c1cccs1 226820436 DTZDSNPIIDCPCB-UHFFFAOYSA-N 290.304 0.172 0 40 CCAB O=C(Cc1c[nH]c2ccccc12)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468495 YIULDQHCSIOHLO-YWPYICTPSA-N 288.347 0.958 0 40 CCAB Cc1cc(N2CCC(NC(=O)c3ncccn3)CC2)n[nH]1 238826902 DYWVNOJZTXMPQL-UHFFFAOYSA-N 286.339 0.907 0 40 CCAB CC(C)CSCCN1CCN(S(C)(=O)=O)CC1 95442914 LQNLFWWXVKTHSG-UHFFFAOYSA-N 280.459 0.953 0 40 CCAB COc1ccc(-n2nncc2CN2CCNCC2)cc1F 98211131 ZAIBMBBNMVQETK-UHFFFAOYSA-N 291.330 0.820 0 40 CCAB Cn1cnc(C(=O)N2CCO[C@H](c3nccnc3N)C2)c1 257344827 ZYUOQOLEWPSHKG-JTQLQIEISA-N 288.311 0.006 0 40 CCAB O=C(c1ccc(F)cc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257294013 QSBOEKRVRYCCKH-ZIAGYGMSSA-N 294.326 0.343 0 40 CCAB O=C(O)c1cccc(NC(=O)[C@H]2COCCO2)c1 37420886 JXTCHIFXGHRLMG-SNVBAGLBSA-N 251.238 0.739 0 40 CCAB O=C(c1cnn2c1OCCC2)N1CCC2(CC1)OCCO2 90583746 VIGUMUPQURCBRJ-UHFFFAOYSA-N 293.323 0.645 0 40 CCAB Cc1cc(CN2CCC[C@@]3(C2)CN(C)C3=O)n(C)n1 585099453 LDLFHRRTVXJIGX-AWEZNQCLSA-N 262.357 0.783 0 40 CCAB CN(C)C/C=C/C(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O 585290630 YUICYNSCTIOJJJ-LZIVANDPSA-N 270.373 0.227 0 40 CCAB O=C(CN[C@@H]1CCc2ncnn2C1)Nc1cccnc1 71871761 GGNWEIXJBHPRRL-LLVKDONJSA-N 272.312 0.216 0 40 CCAB O=C1CN(C(=O)CN(CC2CCCCC2)C2CC2)CCN1 71954860 SNKJNAMYPJUCPZ-UHFFFAOYSA-N 293.411 0.990 0 40 CCAB CN(C)C(=O)[C@H]1CN(C(=O)Cc2ccccc2)CCN1C 72365969 ZVLPZSPSIIJTGJ-CQSZACIVSA-N 289.379 0.460 0 40 CCAB C[C@H]1CN([C@H](C)C(=O)Nc2sccc2C(N)=O)CCO1 106034329 AMYPAUCCMXVTTC-DTWKUNHWSA-N 297.380 0.895 0 40 CCAB CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 5140992 UFBUCKLNZUNJHS-JTQLQIEISA-N 280.280 0.776 0 40 CCAB in-vivo N[C@H](CSCC(=O)NC1CCCCC1)C(=O)O 19817564 ZDFFRWYABMCHBK-SECBINFHSA-N 260.359 0.580 0 40 CCAB CC(C)(C)NC(=O)[C@@H]1CCN(c2ccc3nncn3n2)C1 1889085259 VIRFTLLPEFGISU-SNVBAGLBSA-N 288.355 0.865 0 40 CCAB O=C(O)Cn1cc(CNC(=O)C2CCCCCC2)nn1 167223093 MBWVPQJSRIAPOD-UHFFFAOYSA-N 280.328 0.949 0 40 CCAB Cc1nc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)co1 22538266 GSCDUFIMVZRKSQ-UHFFFAOYSA-N 281.293 0.883 0 40 CCAB O=C(Nc1nc[nH]n1)c1n[nH]c(=O)c2ccccc12 23142787 YQAXHDANGQDDOP-UHFFFAOYSA-N 256.225 0.294 0 40 CCAB CCc1nn2c(=O)cc(CN3CCO[C@H](C)C3)nc2s1 25756180 YIICERZFGCYQPZ-SECBINFHSA-N 294.380 0.934 0 40 CCAB COC(CNC(=O)C(=O)NC1CCCCC1)OC 9911070 WQNOJVDLUULOIW-UHFFFAOYSA-N 258.318 0.170 0 40 CCAB O=C1C[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 12376688 ZSRXAQYHCCCOLS-MWLCHTKSSA-N 251.307 0.837 0 40 CCAB Cn1cc(C(=O)NC[C@@](C)(O)Cc2ccsc2)nn1 618256078 CRKPMAPMVIHFDS-LBPRGKRZSA-N 280.353 0.600 0 40 CCAB CCCCNC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 32778300 XSHNPXUVBXLJFJ-UHFFFAOYSA-N 290.323 0.162 0 40 CCAB CN(C)S(=O)(=O)c1ccc(C(=O)NCC2CC2)o1 32827623 IDIVSRPZIPRYOJ-UHFFFAOYSA-N 272.326 0.670 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)CN1CSCC1=O 33208054 WFAUXZHSJBQZSA-VIFPVBQESA-N 268.338 0.860 0 40 CCAB O=C(O)C[C@@H](NCc1ccco1)C(=O)OC[C@H]1CCCO1 553843 LDYNNTCCQHKPHF-VXGBXAGGSA-N 297.307 0.935 0 40 CCAB CC(=O)N[C@H](CC(=O)O)C(=O)Nc1ccccc1 1599699 MZRXBFBXYDBHMK-SNVBAGLBSA-N 250.254 0.605 0 40 CCAB COC(=O)C1=CC[C@@H]2C[C@@H](C(=O)OC)N(C(C)=O)[C@H]2O1 3846728 RXOAEHJYRWQEFZ-YWVKMMECSA-N 283.280 0.200 0 40 CCAB CN1CCN(C)[C@H](c2nnc3ccc(C(=O)O)cn23)C1 105036536 GPFLWCSBOMWMNR-JTQLQIEISA-N 275.312 0.346 0 40 CCAB C[C@@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccn1 47595155 FOBVYXGXRJBLNR-ZJUUUORDSA-N 283.353 0.629 0 40 CCAB NC(=O)NC(=O)[C@H](c1ccccc1)N1CCC[C@@H](O)C1 106506340 LZOXXZWLLQYDLA-NEPJUHHUSA-N 277.324 0.379 0 40 CCAB CC(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O 1403662 YTGPEOWZLIPXRM-UHFFFAOYSA-N 271.704 0.322 0 40 CCAB CC[C@H](C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 100837142 XTVCCEKQOMHQJX-HQUHEKEPSA-N 251.282 0.652 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2c(F)cccc2F)CCO1 43700480 FFUFZYWDJMYCEZ-VIFPVBQESA-N 271.219 0.890 0 40 CCAB O=C(O)CN1CCN(C(=O)Cc2ccccc2F)CC1 35680317 SASBMKDAHNBVDQ-UHFFFAOYSA-N 280.299 0.597 0 40 CCAB O=C(COCc1ccccc1)NCC(=O)Nc1cn[nH]c1 58223354 IUVGTFYSZYROQD-UHFFFAOYSA-N 288.307 0.681 0 40 CCAB Nc1nc(Cl)cc(NC[C@@H](O)COCC2CC2)n1 58434555 CUQGTVQBSPFHOE-MRVPVSSYSA-N 272.736 0.912 0 40 CCAB O=c1cc(-c2ccccc2)nc(N2CCNCC2)[nH]1 20394167 MXFYOJWFWPKXRF-UHFFFAOYSA-N 256.309 0.847 0 40 CCAB COC[C@H](C)NC(=O)NCCc1nnc2n1CCCCC2 59036430 MIBPMUWKKZPSPZ-NSHDSACASA-N 295.387 0.881 0 40 CCAB Cn1cc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cn1 29325018 RNTZYHCOXNPUPT-UHFFFAOYSA-N 290.367 0.895 0 40 CCAB Cc1ccccc1CNC(=O)CSCC(N)=O 42381627 JOVVEJDHDBYQFN-UHFFFAOYSA-N 252.339 0.830 0 40 CCAB S=C(NCc1ccc2c(c1)OCO2)NN1CCOCC1 6329560 PLOPNXUGIAUDOM-UHFFFAOYSA-N 295.364 0.627 0 40 CCAB CCCNC(=O)CN(C)Cc1nnnn1CCC 15295174 SXTLZXIIVHURPD-UHFFFAOYSA-N 254.338 0.041 0 40 CCAB O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccccc1F 9356883 XKXWIEWIXRQRCK-UHFFFAOYSA-N 273.227 0.809 0 40 CCAB CC1CCC(NC(=O)[C@@H](C)NC[C@H]2CN(C)CCO2)CC1 69565063 UXWMHRVGOWBWCO-JYVUQVBGSA-N 297.443 0.990 0 40 CCAB Cc1cc(C)n(C2CN(CCN3CCCC3=O)C2)n1 69929939 CWAIHOBMWWOMIO-UHFFFAOYSA-N 262.357 0.979 0 40 CCAB C[C@@H](C(=O)N1CCCCC1)N(C)CC(=O)N1CCOCC1 98080689 VGTMJVURLJGGML-ZDUSSCGKSA-N 297.399 0.178 0 40 CCAB CCC[C@@H](C)NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 9953323 UGQIIRWNOKIOCI-SNVBAGLBSA-N 289.335 0.995 0 40 CCAB CC(C)n1cc(NC(=O)C(=O)NC[C@H]2CCCO2)cn1 75105746 KODORMSEXBFRJF-LLVKDONJSA-N 280.328 0.698 0 40 CCAB CCOCC(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O 89986636 RGKKNFFJMAVCKO-SNVBAGLBSA-N 280.328 0.068 0 40 CCAB NCC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)C1 79412179 YDVQXZQWFUWZOT-LBPRGKRZSA-N 277.324 0.472 0 40 CCAB Cc1cccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1 120175439 KLPZAQXFRXNNHN-ZDUSSCGKSA-N 295.408 0.699 0 40 CCAB Cc1cc(O)nc([C@@H]2CCCN(CC(N)=O)C2)n1 72361137 HGAHXSHDRIJHJI-SECBINFHSA-N 250.302 0.155 0 40 CCAB C[S@@](=O)c1nncn1Cc1cnn(-c2ccccc2)n1 78995718 UROMDRMXMPZXIL-FQEVSTJZSA-N 288.336 0.645 0 40 CCAB O=C(c1cnccn1)N1CCO[C@@H](c2cc[nH]n2)C1 72385263 MZYOGTGABXFMOE-LLVKDONJSA-N 259.269 0.413 0 40 CCAB O=C(c1conc1[C@H]1CCCCN1)N1CCOCC1 72208439 PZRVGDVJYXTRKT-LLVKDONJSA-N 265.313 0.962 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)CN 218084371 YCKXHOVRZDNTML-XQQFMLRXSA-N 284.381 0.252 0 40 CCAB CCOC(=O)[C@H](CN)[C@](C)(CC)N1CCOCC1 72210442 RDXLJGOSDRQMHO-AAEUAGOBSA-N 258.362 0.625 0 40 CCAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)C(N)=O 46176673 ZDPWHNDFYUPNNS-IUCAKERBSA-N 269.345 0.014 0 40 CCAB Cc1nc(CC(=O)N2CC[C@@H](C(=O)O)C2)cs1 62118110 FBDDAVVZDKMHGE-MRVPVSSYSA-N 254.311 0.927 0 40 CCAB CCCCc1nnc(SCc2nnnn2C2CC2)n1N 96430258 DAOUGNAZRHDNOH-UHFFFAOYSA-N 294.388 0.948 0 40 CCAB CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(C)C)C2 96039434 HSAVIPQNBWKMQR-HIFRSBDPSA-N 284.400 0.982 0 40 CCAB CN1C(=O)C2(CCN(C(=O)CO)CC2)[C@H]1c1ccccc1 96080442 GXMGCKYHROHPFY-CQSZACIVSA-N 288.347 0.801 0 40 CCAB C[C@H](C(=O)Nc1ccn(C)n1)n1nnc2ccccc2c1=O 95476896 ZDRCZBVSMLJJDD-SECBINFHSA-N 298.306 0.725 0 40 CCAB CN1CC[C@]2(CCC[C@@H](CNS(C)(=O)=O)O2)C1 96216936 NLBPNKFGLOSQLE-WDEREUQCSA-N 262.375 0.179 0 40 CCAB Cn1c2c(ccc1=O)C[C@@H](NC(=O)[C@@H]1CCOC1)CC2 96260635 BOVLCGKOHZMLHW-NEPJUHHUSA-N 276.336 0.395 0 40 CCAB CNC(=O)CSCCCN1C(=O)NC(C)(C)C1=O 252481340 CJGYASJVDMDWAH-UHFFFAOYSA-N 273.358 0.186 0 40 CCAB Cc1cn(C)c([C@@H]2CCN(C(=O)Cn3cccn3)C2)n1 257335005 YIGZMAHAGLWQAY-GFCCVEGCSA-N 273.340 0.941 0 40 CCAB CS(=O)(=O)N1CCO[C@H](Cc2cccnc2)C1 257290320 QCKJNOXIPBIDDM-LLVKDONJSA-N 256.327 0.285 0 40 CCAB CCOC[C@H]1CN(CC(=O)N2CCCC2)Cc2ccnn21 253384708 PVPYXBGIPCHQHB-CQSZACIVSA-N 292.383 0.899 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)CN3CCCC3=O)CCO2)n1 257322085 WENSUOSMIRCCBN-LLVKDONJSA-N 292.339 0.240 0 40 CCAB O=C(c1cncnc1)N1CC[C@]2(CCCO2)C(=O)C1 585288657 GZRCJBWWWMAADH-CYBMUJFWSA-N 261.281 0.441 0 40 CCAB O=C(c1ncccn1)N1CC[C@@]2(CCCO2)C(=O)C1 585288527 CYTWMFMQMCUINZ-ZDUSSCGKSA-N 261.281 0.441 0 40 CCAB COc1ccnc(N2CCC[C@H]2Cn2cncn2)n1 69617419 JDCQAQZBWOEYNY-JTQLQIEISA-N 260.301 0.746 0 40 CCAB O=C(NC[C@@H]1CCCNC1=O)C1CC2(CSC2)C1 865592997 FVSFXUGAGFHVIO-VIFPVBQESA-N 268.382 0.772 0 40 CCAB CN1C[C@@H](C(=O)NC[C@H](c2ccco2)N(C)C)CC1=O 47426848 NWFHCFSIDBBAMN-WDEREUQCSA-N 279.340 0.477 0 40 CCAB CCC(C)(C)NC(=O)CN1C(=O)[C@@H]2CCCN2C1=O 48433377 PICAPQSFNSDZAI-VIFPVBQESA-N 267.329 0.718 0 40 CCAB O=C1C[C@@H](NS(=O)(=O)c2cccs2)CN1C1CC1 74803319 WQWCMADGRSQRJQ-MRVPVSSYSA-N 286.378 0.790 0 40 CCAB Cc1cc(C(=O)N2CCN(c3ccccn3)C(=O)C2)nn1C 1565521944 FZVHTIRUQMSOBT-UHFFFAOYSA-N 299.334 0.613 0 40 CCAB CCc1nnc(CN2CCCC3(C2)OCCO3)n1C 90561929 YQXRSRFNVAMTPZ-UHFFFAOYSA-N 266.345 0.716 0 40 CCAB O=C([C@@H]1CCOC1)N1CCN(c2cnsn2)CC1 1889096258 PJZVDWDHGOOWBU-SECBINFHSA-N 268.342 0.223 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)cc2)C1=O 5006450 CWPSDWMWZYKAEL-YRNVUSSQSA-N 290.275 0.761 0 40 CCAB CC(=O)c1ccc(OCc2cc(=O)n(C)c(=O)n2C)cc1 11297272 TZDYIHADWYYRBF-UHFFFAOYSA-N 288.303 0.866 0 40 CCAB COc1ccc(C(=O)N[C@H]2CCCNC2=O)s1 19561997 DDDOIZONOXVQKF-ZETCQYMHSA-N 254.311 0.765 0 40 CCAB Cc1ccc(N(CC(N)=O)S(C)(=O)=O)cc1C 19946629 PSKOSELWLUWNMT-UHFFFAOYSA-N 256.327 0.555 0 40 CCAB C/C=c1/[nH]c(=O)/c(=C\c2ccc(Cl)cc2)[nH]c1=O 5566374 KBGSYULESPNNHJ-JBLRHGLMSA-N 262.696 0.346 0 40 CCAB Fc1cncnc1N1C[C@@H]2CN(c3cnccn3)C[C@@H]2C1 1888853687 NXWOWNDETOBUEI-PHIMTYICSA-N 286.314 0.978 0 40 CCAB COCCNC(=O)NCc1cc(-c2cccnc2)nn1C 238863613 LGEPSICBQHPDRD-UHFFFAOYSA-N 289.339 0.928 0 40 CCAB CN1CC(=O)N(CCOc2ccccc2C(=O)O)C1=O 35731934 FXGLLQYPCZRNCR-UHFFFAOYSA-N 278.264 0.658 0 40 CCAB O=C(N[C@H]1C[C@@H](C(=O)O)C1)c1cnn2ccccc12 263048789 DSNWMEGYXSQQJO-DTORHVGOSA-N 259.265 0.927 0 40 CCAB CC(C)N1C[C@@]2(CCN(C(=O)C3CC3)C2)COCC1=O 2037984216 ULRLPWXYZDJRPX-HNNXBMFYSA-N 280.368 0.882 0 40 CCAB COCC(=O)NCc1nnnn1-c1ccc(C)cc1 9570571 KNKPMRYRRMXBCE-UHFFFAOYSA-N 261.285 0.233 0 40 CCAB CN1CC[C@]2(CCCN(C(=O)c3cc[nH]n3)C2)C1=O 2055837505 WKZRRXVXWXETST-ZDUSSCGKSA-N 262.313 0.494 0 40 CCAB Cc1nnsc1C(=O)NCCOCCn1ccnc1 575618534 BLCHTYMGONJIFA-UHFFFAOYSA-N 281.341 0.490 0 40 CCAB C[C@H]1CN(S(=O)(=O)NCc2ccco2)C[C@@H](C)O1 40487967 CKRZIPFKSLEBBF-AOOOYVTPSA-N 274.342 0.723 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccccn1 40489381 LZVSVUMBQRPFIQ-VIFPVBQESA-N 269.326 0.444 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)[C@@H]1CCS(=O)(=O)C1 40510221 ATMWSZYQMAHPHP-VHSXEESVSA-N 271.338 0.762 0 40 CCAB CCCNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102815074 QUHZDLMSNRYUBO-FSZOTQKASA-N 262.309 0.320 0 40 CCAB COc1ccc(NC(=O)C[C@@H]2NCCNC2=O)cc1 119774 WXLGTYMNLIKNCZ-NSHDSACASA-N 263.297 0.112 0 40 CCAB Cn1nccc1C(=O)N1CCN(c2ccccn2)CC1 2781750 RAIDCVZYKRUVGE-UHFFFAOYSA-N 271.324 0.778 0 40 CCAB CC(C)(O)CN1CCN(C(=O)CC[C@H]2CCCO2)CC1 69947285 NGBBMIMPEJFJSI-CYBMUJFWSA-N 284.400 0.861 0 40 CCAB CN1C(=O)N(C)[C@@H](O)[C@](Cl)(Br)C1=O 1642628 KQQVKJJBCQARKS-BBIVZNJYSA-N 271.498 0.159 0 40 CCAB C[C@@H](Nc1ccc2nnnn2n1)c1nnc2ccccn12 22202758 PIFFSBPPUFFRLN-MRVPVSSYSA-N 281.283 0.735 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)c2nc[nH]n2)cc1 6205002 BTDLBLFNZSZLER-UHFFFAOYSA-N 266.282 0.232 0 40 CCAB COc1cccc(OCC(=O)NCCC(=O)O)c1 8027816 WWZIRWXQRGAHFB-UHFFFAOYSA-N 253.254 0.665 0 40 CCAB CN1CCN(c2cc(CNC(=O)NC3CC3)ccn2)CC1 47616906 BKXUHNBVDULRBW-UHFFFAOYSA-N 289.383 0.795 0 40 CCAB Nn1c(S)nnc1-c1ccc2c(c1)OCCO2 9286979 RKZBUECXGBJLEL-UHFFFAOYSA-N 250.283 0.719 0 40 CCAB Cn1cccc1C(=O)NCc1cn2c(n1)CNCC2 107493466 QDZCGBVWUIDMCT-UHFFFAOYSA-N 259.313 0.255 0 40 CCAB CC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 34802314 XENNWQGXRUGWBL-UHFFFAOYSA-N 282.365 0.582 0 40 CCAB CC(Nc1ccc(F)cc1)=C1C(=O)NC(=O)NC1=O 101040465 URZTXLRSSSMXOX-UHFFFAOYSA-N 263.228 0.878 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1[C@@H]1CCS(=O)(=O)C1 29302595 XFEHMUGGPVRIMU-MRVPVSSYSA-N 280.305 0.049 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCC[C@H](C(=O)O)C1 108657423 ZEEPTVVVHRTIFO-GARJFASQSA-N 282.340 0.614 0 40 CCAB CN1CC[C@H](C(=O)NC[C@H]2CCCOC2)CC1=O 55924337 ODGLYVFCABSQBL-MNOVXSKESA-N 254.330 0.398 0 40 CCAB C[C@H]1C[C@@H](C)CN(C[C@@H](O)CN2CCCNCC2)C1 108363008 JPILGRRLDKXMPE-ZNMIVQPWSA-N 269.433 0.621 0 40 CCAB O=C(NC1CCOCC1)[C@@H]1Cc2ccccc2CN1 36319705 MJPRNJUKTBMCKR-AWEZNQCLSA-N 260.337 0.996 0 40 CCAB in-vitro CN(C)C(=O)CSc1nnc(-c2cccs2)n1N 11591855 QUVHTSQIJFBHQQ-UHFFFAOYSA-N 283.382 0.901 0 40 CCAB C[C@@H](CNC(=O)Cn1ncc2ccccc2c1=O)N(C)C 46271867 NKONRBPGIPONMM-NSHDSACASA-N 288.351 0.463 0 40 CCAB COCCN1C[C@H]2CN(CC3CC3)CCN2C1=O 77266981 FXAXLLRDWSVNAE-GFCCVEGCSA-N 253.346 0.465 0 40 CCAB biogenic,in-vitro O=C1c2ccccc2C(=O)N1CCCCn1ncnn1 4107830 KBULYIFVOWZTFG-UHFFFAOYSA-N 271.280 0.750 0 40 CCAB COCCN(CC(=O)O)C(=O)c1cccc(F)c1 49606109 RQALJUZSACCRMY-UHFFFAOYSA-N 255.245 0.999 0 40 CCAB CN1CC[C@@H](C(=O)N2CCC[C@H](n3cccn3)C2)CC1=O 71186390 IDSCEVIBAYONEC-OLZOCXBDSA-N 290.367 0.915 0 40 CCAB NC(=O)[C@H]1CCCCN1Cc1nc(-c2cccnc2)no1 65488835 AJFMQSQCSZYMAL-LLVKDONJSA-N 287.323 0.971 0 40 CCAB CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCCNC(=O)C1CC1 65594928 VSQSVZVTIWDTSL-NXEZZACHSA-N 298.387 0.115 0 40 CCAB COC(=O)c1ccc(CN(CCNC(C)=O)C(C)=O)cc1 65568669 DTHJZWJEUOVXLQ-UHFFFAOYSA-N 292.335 0.958 0 40 CCAB CC(=O)c1ccc(NC(=O)C[C@@H]2NCCNC2=O)cc1 5577777 HNQPRLCPZAZHFR-LBPRGKRZSA-N 275.308 0.306 0 40 CCAB CCOC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2C 6764585 LDTPSCYWJIARHJ-UHFFFAOYSA-N 282.321 0.784 0 40 CCAB Cc1ccc(-c2nnc(SCC(=O)C(=O)O)n2N)cc1 15017270 TUCGUMXIIXQWTL-UHFFFAOYSA-N 292.320 0.713 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)CCCC(N)=O)cc1 4942441 IJRQIDSGOFYWCM-UHFFFAOYSA-N 270.354 0.881 0 40 CCAB CCNC(=O)CN1C(=O)C[C@]2(CCc3ccccc32)C1=O 96004442 YJJDOOJBHOOLFS-INIZCTEOSA-N 286.331 0.766 0 40 CCAB CS(=O)(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 96000467 AWGUKKJKILNCSA-UHFFFAOYSA-N 278.337 0.761 0 40 CCAB CCOC(=O)CN(C)C(=O)CN(C)[C@H](C)C1CC1 71896992 YTXOKUFJNWYOMK-SNVBAGLBSA-N 256.346 0.738 0 40 CCAB CN(C)C[C@@H]1CN(CCC(=O)NC2CCCC2)CCO1 70037158 XNHVNQHMBSDGDT-CQSZACIVSA-N 283.416 0.698 0 40 CCAB O=C1OCC[C@H]1N1CCN(c2ccccc2O)CC1 16978473 ZAENXLQQSRLWPU-GFCCVEGCSA-N 262.309 0.830 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(Cc2ccnn2CC)C1 97051567 AKBOTQOBSDTRDV-LBPRGKRZSA-N 286.401 0.417 0 40 CCAB O[C@@H](CN1CCOCC1)Cn1ccnc1-c1ccccn1 97021519 VBEAHCIRPCYEPX-ZDUSSCGKSA-N 288.351 0.638 0 40 CCAB Cc1nccc(N2CCN(Cc3nnc(C)o3)CC2)n1 97135276 VKTVUJJKQIVKDE-UHFFFAOYSA-N 274.328 0.799 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)c1n[nH]c2ccccc12 88374575 KBRKIYYMAOJBBG-SNVBAGLBSA-N 275.264 0.489 0 40 CCAB COC[C@](C)(O)C(=O)N1CCS[C@@H](C(C)C)C1 86589494 SURPDZVSTSELMG-PWSUYJOCSA-N 261.387 0.984 0 40 CCAB CN1CCC[C@@H]1c1cccc(CCC(=O)NCCO)n1 72382887 HMDSZMFLESSTTQ-CQSZACIVSA-N 277.368 0.889 0 40 CCAB CCN(C[C@H]1CCCCN1C(=O)[C@H](C)N)C(C)=O 79417636 ARVOQQDAAFJHFV-CMPLNLGQSA-N 255.362 0.583 0 40 CCAB O=CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 217394198 GXTNFJJZTFJYCX-LBPRGKRZSA-N 253.323 0.832 0 40 CCAB COCCNC(=O)c1cc(N)ccc1N1CCN(C)CC1 225486932 DZFPTAIKLSCGRO-UHFFFAOYSA-N 292.383 0.397 0 40 CCAB O=C(NC[C@@H](O)c1ccoc1)C(=O)Nc1cccnc1 75171928 GDGOZKNDIQJHNK-LLVKDONJSA-N 275.264 0.463 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(C)nc1C 225577269 XAZURIMXDGEBAQ-STQMWFEESA-N 264.325 0.807 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N(C)CCCN 97234958 GGUYWWUIBHLXOU-UHFFFAOYSA-N 288.417 0.514 0 40 CCAB Cc1cnc(N2CC[C@@]3(CCCN3S(C)(=O)=O)C2)nc1 96203057 CVVSGIMNHYEZKS-ZDUSSCGKSA-N 296.396 0.789 0 40 CCAB CCOC[C@]1(N)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O 242722819 XWFDPLGRPJXWEH-UPJWGTAASA-N 269.366 0.931 0 40 CCAB c1cc(C[C@H]2COCCN(Cc3c[nH]cn3)C2)ncn1 257318882 VPUWSCDIPZJGKL-GFCCVEGCSA-N 273.340 0.891 0 40 CCAB CO[C@@H]1CCN(C(=O)c2nc3c(o2)CCN(C)C3)C1 585112492 QBSYIXXSBFEFJG-SECBINFHSA-N 265.313 0.523 0 40 CCAB CCOC[C@@H]1Cc2c(ncn2C)CN1CC(=O)N(C)C 585094698 HVELHKGYHIJKJM-NSHDSACASA-N 280.372 0.272 0 40 CCAB CNC(=O)CNC(=O)c1coc(Br)c1 30858661 CSHZXVRQEAWPDE-UHFFFAOYSA-N 261.075 0.518 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)c1cccc2c1OCCO2 88374035 SDMAWKZROOYPDV-SNVBAGLBSA-N 293.275 0.383 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)[C@H]2CO 95829438 QOMFFLBBGJCZBS-SNVBAGLBSA-N 284.356 0.742 0 40 CCAB in-vitro CC(C)CC(=O)NCc1ccnc(N2CCOCC2)n1 96121108 HRNJDGZMVKDFMU-UHFFFAOYSA-N 278.356 0.976 0 40 CCAB CNC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)O)nc1 42397829 PAHZWAXNTYAKON-JTQLQIEISA-N 277.280 0.130 0 40 CCAB CCCn1c(S)nc2c(=O)n(C)c(=O)n(C)c21 5807498 XLCDSXWWBCDGNY-UHFFFAOYSA-N 254.315 0.132 0 40 CCAB O=c1[nH]c(CP(=O)(O)O)nc2ccc(F)cc12 12409188 RVRGDVHAOUINDM-UHFFFAOYSA-N 258.145 0.740 0 40 CCAB OCCN1CCN(C(=S)NC2CCCCC2)CC1 19597523 PJVBKGWTMOXDRM-UHFFFAOYSA-N 271.430 0.804 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCOCC1 16989897 JTYWFEZWDJNFIU-UHFFFAOYSA-N 259.331 0.058 0 40 CCAB Cc1nc(N2C[C@@H](CO)[C@H](CO)C2)c2ccncc2n1 1889102677 KFCHIXLDFGHZSX-QWRGUYRKSA-N 274.324 0.370 0 40 CCAB COc1cnc(N2CCC[C@@H](NC(=O)C3CC3)C2)nc1 2086868930 COKLMUHUZBIRJB-LLVKDONJSA-N 276.340 0.980 0 40 CCAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)NC3CC3)C2)n(C)n1 2332241720 XJXMGNRCWJOCIE-MVWJERBFSA-N 293.371 0.582 0 40 CCAB C[C@H](Cc1cccs1)NS(=O)(=O)N1CCOCC1 40086275 OWCYNSQFRJAYKS-SNVBAGLBSA-N 290.410 0.846 0 40 CCAB Cc1cc(CN2CCC(C(=O)NC[C@@H](C)O)CC2)on1 40540732 PAELXJSRVQXKDX-LLVKDONJSA-N 281.356 0.692 0 40 CCAB C[C@H]1CN(C(=O)C2=COCC2)C[C@@H]1N1CCOCC1 76056113 NPDWNYOZIAZJQU-AAEUAGOBSA-N 266.341 0.470 0 40 CCAB COc1ccc(O[C@H](C)C(=O)N2CCN(C=O)CC2)cc1 514376 OKNNPLXCKCPSKR-GFCCVEGCSA-N 292.335 0.763 0 40 CCAB Nc1ccc(S(=O)(=O)N[C@H]2CN3CCC2CC3)cc1 22161965 OZKIEZRLGUKZIY-ZDUSSCGKSA-N 281.381 0.641 0 40 CCAB CCn1c(=O)c2[nH]c(S)nc2n(C2CC2)c1=O 1573643 PCVYEFHXUQMYJV-UHFFFAOYSA-N 252.299 0.530 0 40 CCAB NC(=O)C[C@H](NC(=O)NCc1ccco1)C1CCOCC1 79107706 XAFJGVBEUIBBMB-LBPRGKRZSA-N 295.339 0.749 0 40 CCAB Cn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21 12484959 QCRSTPNAGXXFGG-UHFFFAOYSA-N 296.338 0.480 0 40 CCAB Cc1ccccc1CC(=O)N(C1CC1)[C@H]1CC(=O)NC1=O 103736757 AHOSDJUDCXNOIA-ZDUSSCGKSA-N 286.331 0.944 0 40 CCAB Cn1c(SCC(=O)N2CCOCC2)nc2cccnc21 4093543 DHZREWKXPYTRLE-UHFFFAOYSA-N 292.364 0.919 0 40 CCAB Nc1nnn(CCOc2nonc2-c2ccccc2)n1 6344726 SLGLSULKCBDLCE-UHFFFAOYSA-N 273.256 0.384 0 40 CCAB O=C(NC(=S)NN1CCOCC1)c1ccccc1 3097018 ZGKSOQOBRQAUPM-UHFFFAOYSA-N 265.338 0.538 0 40 CCAB C[C@H]1CN(CCCNc2ccc3nnnn3n2)C[C@H](C)O1 25151858 AAKWZWFWCWSWAI-QWRGUYRKSA-N 291.359 0.431 0 40 CCAB CN1C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C(=O)[C@H]2C1=O 104218391 WJVJWKWNMFUIGX-ZYHUDNBSSA-N 286.287 0.177 0 40 CCAB Cc1[nH]c2ccccc2c1C(=O)NCC(=O)NCC(=O)O 35383749 RSNNXCXCQYZWOX-UHFFFAOYSA-N 289.291 0.407 0 40 CCAB O=C(O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)NCc1ccncc1 100616390 SADJDRDGZDWLOM-BJDJZHNGSA-N 276.292 0.576 0 40 CCAB COCCCNC(=O)N[C@@H]1CCN(CC(F)(F)F)C1 57776134 DHMPPUVVCXOYOY-SECBINFHSA-N 283.294 0.959 0 40 CCAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O 12753795 YPTBRMNAMKZSKI-ZDUSSCGKSA-N 261.281 0.918 0 40 CCAB C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1cccs1 44918024 IEERVUAKHFKXRZ-SECBINFHSA-N 293.348 0.486 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(C)n1CC 58357225 DQTUWCSUZCCQSE-SSDOTTSWSA-N 285.373 0.933 0 40 CCAB CONC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 45013833 GKFYASUCAHDHQW-UHFFFAOYSA-N 268.294 0.151 0 40 CCAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)O 22251455 YSZRCYNWVGWEPE-UHFFFAOYSA-N 259.283 0.789 0 40 CCAB Cn1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1=O 28274969 UXWAGQALSAOKTR-UHFFFAOYSA-N 299.334 0.138 0 40 CCAB COC(=O)[C@H](C)CN(C)S(=O)(=O)c1c(C)noc1C 45815744 VHTRISGDUHIUHS-SSDOTTSWSA-N 290.341 0.721 0 40 CCAB O=C(O)CS(=O)(=O)CC(=O)Nc1ccc(F)cc1F 2561441 FUYZHRSLHSHDSR-UHFFFAOYSA-N 293.247 0.403 0 40 CCAB O=C(NCc1cccnc1)[C@H]1CNC[C@H]2OCC[C@H]21 306131510 KHACBDHSXXKJBJ-RWMBFGLXSA-N 261.325 0.322 0 40 CCAB NC(=O)CC[C@@H](NC(=O)CCC1CCCC1)C(=O)O 19274095 MNVOMURLPPSQDT-SNVBAGLBSA-N 270.329 0.792 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1cc(F)ccc1C 62666686 ZHJZFRHGNNFMHZ-NEPJUHHUSA-N 252.289 0.851 0 40 CCAB C[C@H]1CCCCN1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 12920177 NIXDNGIPPZSJIG-AAEUAGOBSA-N 288.413 0.554 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CCNS(C)(=O)=O 49067212 GVJQBMBOCZEYGI-ZJUUUORDSA-N 262.375 0.621 0 40 CCAB Cc1cc(CNC(=O)NC[C@H]2CCS(=O)(=O)C2)no1 49051842 YCFHXCSBHAPHHF-SECBINFHSA-N 287.341 0.217 0 40 CCAB O=C(CSc1nnc(O)[nH]c1=O)NCC1CCCCC1 13683307 WDUVHGIZOPRCJR-UHFFFAOYSA-N 298.368 0.659 0 40 CCAB O=C(Nc1cccnc1)[C@H]1CN(c2ncccn2)CCO1 72355762 FBRBBGOMIOXBOI-GFCCVEGCSA-N 285.307 0.716 0 40 CCAB C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)Cc1ccon1 72300129 GESBMRIWCITUBS-ZYHUDNBSSA-N 285.369 0.673 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cn(C)nc1C 6921588 UDPTVWUTMUBEGO-NSHDSACASA-N 288.311 0.782 0 40 CCAB c1cc2c(cc1CCNc1cncc3nnnn13)OCO2 69161062 KBFCAOONNHJVCV-UHFFFAOYSA-N 284.279 0.903 0 40 CCAB CN(Cc1ccncn1)Cc1cc2n(n1)CCNC2 72161738 VXDLCSVNBTYKAC-UHFFFAOYSA-N 258.329 0.408 0 40 CCAB COCCNC(=O)CN1CCC[C@@H]1c1cnn(C)c1 69703850 JBYXIVQNSOPHBF-GFCCVEGCSA-N 266.345 0.320 0 40 CCAB O=C(Cn1ccc(Br)n1)N1CCNC1=O 95455401 DGROMFGTTIXNJP-UHFFFAOYSA-N 273.090 0.197 0 40 CCAB C[C@@H]1CN(C(=O)CN(C)CCCn2ccnc2)C[C@@H](C)O1 95977334 HJQUWLSHHRYQOP-ZIAGYGMSSA-N 294.399 0.841 0 40 CCAB O=C(O)[C@@]1(NS(=O)(=O)/C=C/c2ccccc2)CCOC1 85855029 TTXFFNQLVBCEAL-YSKGHYERSA-N 297.332 0.820 0 40 CCAB C[C@H]1COCCN1C(=O)N[C@H](C)c1nncn1C 89941356 BKKIZLBNZDSAAE-DTWKUNHWSA-N 253.306 0.306 0 40 CCAB C[C@H]1NCCn2cc(C(=O)N3CC(F)(F)C3)nc21 306123375 ALRGOSJSWGGPJC-SSDOTTSWSA-N 256.256 0.638 0 40 CCAB CN(C)C(=O)COCC[C@H]1CO[C@H]2CN(C3CCC3)C[C@@H]12 306124307 BMJISKJSMQNIEK-QEJZJMRPSA-N 296.411 0.981 0 40 CCAB COc1cc2c(c(OC)c1OC)NC[C@@H](CN)[C@H]2O 217536984 LOPQPMSGVCSHAR-RDDDGLTNSA-N 268.313 0.746 0 40 CCAB Cc1cc(N2CCCC2)nc(N(C)CC(=O)O)n1 217509491 MGJKHWHATVJJIY-UHFFFAOYSA-N 250.302 0.906 0 40 CCAB Cc1ccc([C@]2(CCC(=O)O)NC(=O)NC2=O)cc1 71588462 AHFQZXFTRAYNGJ-ZDUSSCGKSA-N 262.265 0.895 0 40 CCAB CSCC[C@](C)(O)CNC(=O)c1cnccn1 75157392 MAJVAGHPDDPRPL-NSHDSACASA-N 255.343 0.711 0 40 CCAB C[C@H]1CN(c2ccc(S(=O)(=O)N(C)C)cc2)NC1=O 41096425 JFXMXHIBBSACBL-VIFPVBQESA-N 283.353 0.424 0 40 CCAB CNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 222803793 HOGGKFPHWQTIAZ-UHFFFAOYSA-N 264.332 0.041 0 40 CCAB OCc1ccc(-c2nn3c(CO)nnc3s2)cc1 41126816 CLZAKKWRDVOBBX-UHFFFAOYSA-N 262.294 0.837 0 40 CCAB CC(=O)N1CCCN(C(=O)[C@@H]2CCCS2)CC1 89930523 FMWXQBCCROVAPW-NSHDSACASA-N 256.371 0.963 0 40 CCAB COC[C@@H]1C(=O)NCC12CCN(C(=O)c1ccoc1)CC2 96208328 JTRUFOKZCIEJCW-GFCCVEGCSA-N 292.335 0.894 0 40 CCAB Cc1oncc1C(=O)N1CCn2cc(CN(C)C)nc2C1 96067947 KMVHBQOVWOATNP-UHFFFAOYSA-N 289.339 0.897 0 40 CCAB Cc1ncsc1C(=O)N1CC(CN2C(=O)CCC2=O)C1 618254206 PJBTWJKMUPVBIL-UHFFFAOYSA-N 293.348 0.673 0 40 CCAB CS(=O)(=O)N1CC[C@]2(CCCN(c3ncccn3)C2)C1 96158285 GBPAVNCJXIKEHE-ZDUSSCGKSA-N 296.396 0.729 0 40 CCAB CCS(=O)(=O)N1C[C@H]2NCc3ccccc3[C@@H]2C1 96268939 LPLLAVZIHLXIEU-QWHCGFSZSA-N 266.366 0.907 0 40 CCAB Cc1nnc2n1C[C@H](NC(=O)COCC(F)(F)F)CC2 97198485 PQWCVLAESKBJCH-MRVPVSSYSA-N 292.261 0.596 0 40 CCAB CNc1cc(CC[C@H]2CN(CC(=O)O)CCO2)ccn1 257278391 OCBGRGBZRUIZDR-LBPRGKRZSA-N 279.340 0.841 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)C2CCOCC2)[C@H]1O 257227725 FQPVTQPTAQKIFQ-JHJVBQTASA-N 271.357 0.848 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1conc1C 585276653 GYSLANIXEYNOLY-CYBMUJFWSA-N 281.312 0.480 0 40 CCAB O=C(CCCn1cncn1)N1CC[C@]2(CCCO2)C(=O)C1 585288723 ITWZMZIISKDHJO-CQSZACIVSA-N 292.339 0.409 0 40 CCAB COc1cccc(C=c2sc3n(c2=O)CCN=3)c1OC 585680304 GFKWWRSHQGOVHQ-UHFFFAOYSA-N 290.344 0.389 0 40 CCAB C[C@H]1COCCN1S(=O)(=O)c1ncn(C)c1Cl 26845459 HVCVLTUTJUUALJ-ZETCQYMHSA-N 279.749 0.483 0 40 CCAB C[C@H]1CN(C(=O)C2=COCCC2)C[C@@H]1N1CCOCC1 76056602 VUKNSNOQFOWSSG-JSGCOSHPSA-N 280.368 0.860 0 40 CCAB COC(=O)C[C@@H](NC(=O)c1cc(C)n[nH]1)C1CC1 84823952 PXLUGFMJENSUBQ-SECBINFHSA-N 251.286 0.790 0 40 CCAB O=S(=O)(NC[C@]1(O)CCc2ccccc2C1)C1CC1 85560233 ZHIOENPZZLZHAA-AWEZNQCLSA-N 281.377 0.988 0 40 CCAB CC(C)(C)c1cnc(CN2CCOC[C@@H]2C(N)=O)o1 92229484 QWRYKNYODGFZMV-SECBINFHSA-N 267.329 0.658 0 40 CCAB COc1cncc(N2CCN(C[C@@H]3CCCO3)CC2)n1 96406663 FFWHRCFMXHTHGY-LBPRGKRZSA-N 278.356 0.786 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)c1scnc1C1CC1 1548338118 ADKAAXLNCUDIDD-DTWKUNHWSA-N 267.354 0.737 0 40 CCAB NCc1ccc2c(c1)OCCOCCOCCOCCO2 5865572 ITGMUNUNLVLARY-UHFFFAOYSA-N 297.351 0.966 0 40 CCAB COC(=O)c1c(N)n(CCN)c2nc3ccccc3nc12 5910191 OQNYPTNVKWCACT-UHFFFAOYSA-N 285.307 0.912 0 40 CCAB COC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1 12094943 KIKBBHVDNJFARW-UHFFFAOYSA-N 272.278 0.420 0 40 CCAB O=C(N[C@@H]1CS[C@H](CO)[C@H]1O)c1ccccc1 15108061 WLVGJQLOEBBSPN-MXWKQRLJSA-N 253.323 0.254 0 40 CCAB CN1CCN(CCNC(=O)c2cc(C3CC3)n[nH]2)CC1 19590043 ISATXLUOKGSLGK-UHFFFAOYSA-N 277.372 0.264 0 40 CCAB CCn1c(=O)n(C)c(=O)c2c3c(cnc21)C(=O)CCC3 19962376 MIELCVAATNVENY-UHFFFAOYSA-N 273.292 0.634 0 40 CCAB CNC(=O)C(=O)NC[C@@H](OC)c1ccc(Cl)s1 225707862 ZIPZWKPFNYSWBL-ZCFIWIBFSA-N 276.745 0.951 0 40 CCAB O=S(=O)(NC[C@H](O)c1ccc2c(c1)OCCO2)C1CC1 245015298 LUTXKNQIVVRIHW-NSHDSACASA-N 299.348 0.573 0 40 CCAB Cc1ccc(S(C)(=O)=O)cc1NCC(=O)NC(N)=O 11036879 XTSDEJMGLIYVGN-UHFFFAOYSA-N 285.325 0.005 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1F 17636995 VOTPXWDZTHVSOA-SECBINFHSA-N 287.312 0.751 0 40 CCAB COCCNC(=O)c1cccc(S(C)(=O)=O)c1 13007197 IHWVMQYKQOJMKP-UHFFFAOYSA-N 257.311 0.466 0 40 CCAB COc1ccccc1OCC(=O)NCCN(C)C 13613530 REVULKIDDRNHFH-UHFFFAOYSA-N 252.314 0.752 0 40 CCAB CCNC(=O)CN(CC)CC(=O)Nc1cc(C)no1 24681110 JAQNLAJDJBTNEC-UHFFFAOYSA-N 268.317 0.380 0 40 CCAB NC(=O)CON1CC1(C(F)(F)F)C(F)(F)F 2347927 LEIFNDWBTHHMJW-UHFFFAOYSA-N 252.114 0.582 0 40 CCAB Cn1cccc1[C@@H](O)CCNC(=O)C(=O)NC1CCCC1 217946038 NTHYZGJCCXFOCL-ZDUSSCGKSA-N 293.367 0.624 0 40 CCAB O=C(N[C@@H]1CCc2n[nH]c(=O)cc2C1)c1cccnc1O 225786204 HLTDWFLCYMYXJR-SECBINFHSA-N 286.291 0.158 0 40 CCAB COC(=O)[C@H]1CCCCN1C(=O)c1cnsn1 50607333 JBUMFQJLODENTR-MRVPVSSYSA-N 255.299 0.706 0 40 CCAB CC(C)C(=O)N1CCN(Cc2nnnn2C2CC2)CC1 40493986 BQHUVPDTJCOPJP-UHFFFAOYSA-N 278.360 0.308 0 40 CCAB Cc1ccc(/C=c2/sc3nc(=O)c(C)nn3c2=O)o1 199740 JVNHHCCCFVXDAA-WEVVVXLNSA-N 275.289 0.269 0 40 CCAB NC(=O)[C@@H]1CCN(C(=O)c2ccc3c(c2)CCC(=O)N3)C1 41128592 SVTAJPQHNJWZLA-LLVKDONJSA-N 287.319 0.519 0 40 CCAB CCn1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(C)n1 2731865 NTROECCRLAXIOR-VIFPVBQESA-N 287.341 0.449 0 40 CCAB in-vitro C[C@@H](NC(=O)c1ccccc1S(C)(=O)=O)C(=O)N(C)C 46825754 JXZMFYNQSSGDQM-SECBINFHSA-N 298.364 0.297 0 40 CCAB COCCCNC(=O)CCN1C(=O)c2ccccc2C1=O 3017934 QAOIHLPGCZZYNR-UHFFFAOYSA-N 290.319 0.825 0 40 CCAB Cc1ccc(NC(=O)C(=O)NC[C@@H](C)O)c(C)c1 3057434 IQSBTIKMOSQPAT-SNVBAGLBSA-N 250.298 0.739 0 40 CCAB COC[C@H](C)NC(=O)c1ccc(S(C)(=O)=O)cc1 22624318 AWSNZIHAZLYLCQ-VIFPVBQESA-N 271.338 0.855 0 40 CCAB O=C1C(Cl)=C(Cl)C(=O)N1[C@@H]1CCS(=O)(=O)C1 4387310 PEWVFJVDKWKIFD-SCSAIBSYSA-N 284.120 0.232 0 40 CCAB CC1(C)OC[C@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@@H]2O1 4528581 FWCBATIDXGJRMF-BMYQGPEFSA-N 274.269 0.469 0 40 CCAB CC(C)CO[C@H](C)C(=O)N1CCC[C@H](C(N)=O)C1 42382058 SCVUBXZEWNHSRB-MNOVXSKESA-N 256.346 0.771 0 40 CCAB COCCNC(=O)c1c[nH]c2ccc(OC)cc2c1=O 8716798 SPGOPHOGFCMYIW-UHFFFAOYSA-N 276.292 0.913 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@H](C)[C@H]1CCCO1 105650604 CBVWDSPOWUBZOE-NXEZZACHSA-N 250.364 0.729 0 40 CCAB Cc1cc([C@@H]2CCCN2C(=O)CNS(C)(=O)=O)on1 57046516 DEYAILQFYQYSDF-VIFPVBQESA-N 287.341 0.196 0 40 CCAB CC(=O)N1CCN(C(=O)CN2CCCCC2)CC1 70921200 ANOVTVUSZOFXAE-UHFFFAOYSA-N 253.346 0.163 0 40 CCAB Cc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)O)c1 1926658 SNRZZMQDPXZXDN-LBPRGKRZSA-N 262.309 0.770 0 40 CCAB in-vitro COC(=O)[C@H](C)NC(=O)c1ccc2c(c1)OCCO2 42259456 PXHAVAAYIZCXGX-QMMMGPOBSA-N 265.265 0.749 0 40 CCAB COC[C@@H](C)N(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1 48273426 POQOCDNHHWMPCP-ZJUUUORDSA-N 278.374 0.097 0 40 CCAB CCOc1nnc(CN2CCN(C(=O)C3CC3)CC2)s1 48264543 RGSWDMBXKGRNQN-UHFFFAOYSA-N 296.396 0.991 0 40 CCAB CN1CCO[C@H](CNC(=O)Cc2ccccc2F)C1 58306181 UNDQTALJPZQQSI-GFCCVEGCSA-N 266.316 0.815 0 40 CCAB NC(=O)c1ccc(OCC(=O)NC[C@H]2CCCCO2)cc1 58407314 JFJHBIDLHNJUGF-CYBMUJFWSA-N 292.335 0.850 0 40 CCAB O=C(C1=COCCC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 58432125 MXRSVPWEFLHEKE-ZDUSSCGKSA-N 294.351 0.531 0 40 CCAB CC[C@H]1CN(C(=O)c2cnns2)C[C@@H]1N1CCOCC1 84736135 GVMUAHLKLNRWNV-QWRGUYRKSA-N 296.396 0.721 0 40 CCAB COc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=CNN32)cc1 13125238 IDMYLAIFFSXUIA-GFCCVEGCSA-N 285.307 0.714 0 40 CCAB CCC12CN3CCN(CC(C3)[C@@H]1NC(=S)NC)C2 19361645 JESVEOCLHXHPKI-AKJDGMEZSA-N 268.430 0.106 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)C2CCNCC2)cc1 4207342 YGQSPOROYDJISU-UHFFFAOYSA-N 283.353 0.272 0 40 CCAB in-vitro Cn1cc(C(=O)Nc2cccc(-c3nnnn3C)c2)cn1 14518716 NCHQTUAIVIFULZ-UHFFFAOYSA-N 283.295 0.863 0 40 CCAB CN(C)C[C@H]1CN(C[C@H](O)c2ccccc2)CCO1 72254009 GFIJNCFLJXUSBM-GJZGRUSLSA-N 264.369 0.982 0 40 CCAB C[C@@H](N)[C@H]1CCCCN1S(=O)(=O)c1c[nH]cn1 70415118 CGGIUBVVINKHQE-RKDXNWHRSA-N 258.347 0.300 0 40 CCAB COCCS(=O)(=O)NC[C@@](C)(O)c1cccs1 95461902 PPIUCYVLIHKYKY-SNVBAGLBSA-N 279.383 0.521 0 40 CCAB CC(C)NC(=O)NC(=O)[C@@H](C)N[C@@H](C)c1cn[nH]c1 95941505 NCRAIOFITSZWPM-DTWKUNHWSA-N 267.333 0.683 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(F)c2)CCC1 75092842 BCBUAJHAQXBPAS-UHFFFAOYSA-N 290.298 0.975 0 40 CCAB Cn1cc(CNC[C@H]2CCCN2c2cccnn2)cn1 75128963 UVABDFCULZNBMG-CYBMUJFWSA-N 272.356 0.969 0 40 CCAB COC[C@@](C)(O)CNC(=O)C(=O)NCCC1=CCCCC1 70644002 BVHSADBFFRJBJD-HNNXBMFYSA-N 298.383 0.507 0 40 CCAB Cc1nnc(Nc2ccc(CC(=O)O)cc2)[nH]c1=O 36077552 HHIFRIITTQYJFW-UHFFFAOYSA-N 260.253 0.844 0 40 CCAB Cc1nc(N)n(C2=CC(=O)N(c3ccccc3)C2=O)n1 30874375 LZGQSDMUGRNFGH-UHFFFAOYSA-N 269.264 0.583 0 40 CCAB CC(=O)N(C)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)C(C)C 79417921 WPTRVKASVHYJAX-AGIUHOORSA-N 269.389 0.875 0 40 CCAB O=C(O)[C@@H]1CCCN(c2cc(-n3ccnc3)ncn2)C1 70631697 XFVCXZAJRYOAEF-SNVBAGLBSA-N 273.296 0.963 0 40 CCAB O=C(c1cncnc1)N1CCC[C@H](C(=O)N2CCCC2)C1 72368331 FFGBJASQKHMLEX-LBPRGKRZSA-N 288.351 0.951 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C(=O)O 218625924 WUCPINORLLIKAH-SCVCMEIPSA-N 287.312 0.508 0 40 CCAB CC(C)CO[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1 40520921 UPUSEZMXQCZWCC-VHSXEESVSA-N 263.359 0.351 0 40 CCAB CCOC(=O)[C@@H]1CN(c2ccc(C)cc2)C(=O)C(=O)N1 225794420 BONZHXLRRPZWNF-NSHDSACASA-N 276.292 0.390 0 40 CCAB Cc1noc([C@]23COC[C@H]2CN(C(=O)N2CCCC2)C3)n1 96110055 GHDOLBLVHCYQAA-BXUZGUMPSA-N 292.339 0.794 0 40 CCAB Cc1cc(-c2noc(CNS(C)(=O)=O)n2)no1 238950087 WUKNCDQYTHTJAC-UHFFFAOYSA-N 258.259 0.082 0 40 CCAB Cc1nc(N2CCC[C@H](C(=O)O)C2)n(C)c(=O)c1C 96516780 CNSYPWXLPJYRMD-JTQLQIEISA-N 265.313 0.698 0 40 CCAB Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)O)C3)nc2[nH]1 96516052 BRCVETIIEUZWIP-QMMMGPOBSA-N 277.284 0.027 0 40 CCAB CC(=O)N1CCN(S(C)(=O)=O)C[C@@H]1c1ccccc1 257200410 ADEMSBRTJILFMX-CYBMUJFWSA-N 282.365 0.851 0 40 CCAB C[C@H](O)CN(C)C(=O)c1ccc(CNC(N)=O)cc1 51818473 HFUDTYFMAWLHCQ-VIFPVBQESA-N 265.313 0.308 0 40 CCAB CC(=O)NCc1cnc([C@H]2CCN(c3cnccn3)C2)[nH]1 257304617 SMJRYFBVPCSPDK-NSHDSACASA-N 286.339 0.830 0 40 CCAB Cc1cnn(C2CN(CC(=O)NCC(C)C)C2)c1 71876739 IJNOJNLIPVAFLA-UHFFFAOYSA-N 250.346 0.820 0 40 CCAB COc1ccccc1CC(=O)N1CC(n2nccn2)C1 888107013 NPRGFMYOFZNBEV-UHFFFAOYSA-N 272.308 0.913 0 40 CCAB CNC(=O)CCN1CCN(CC(F)(F)F)CC1 46503794 DOVPRNXSCSJSDA-UHFFFAOYSA-N 253.268 0.302 0 40 CCAB C[C@@H]1CN(C(=O)NCCc2nnc3ccccn23)CCO1 48311035 MNZVOQRNYCOGFF-LLVKDONJSA-N 289.339 0.702 0 40 CCAB CON(C)C(=O)[C@H]1COCC(=O)N1Cc1cccs1 85472633 OKIHHSBFFHFNHR-SNVBAGLBSA-N 284.337 0.495 0 40 CCAB CCCNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1 12233451 LKHLDCKKWBHLNI-UHFFFAOYSA-N 299.334 0.930 0 40 CCAB CCOC(=O)C1=NN=C2C(=O)N(c3ccccc3)C(=O)[C@@H]12 17886405 IXJXTERQVHTICW-SECBINFHSA-N 285.259 0.550 0 40 CCAB COc1ccc(C(N2CCNCC2)N2CCNCC2)cc1 19319022 QKVXPJDTEGWRAP-UHFFFAOYSA-N 290.411 0.504 0 40 CCAB O=C1CN(CCN2CCCCC2)CC(=O)N2CCCCN12 19364781 CJWXBDRPWUQUNM-UHFFFAOYSA-N 294.399 0.154 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1 19496170 GKHUOBDFRYDDAG-ZYHUDNBSSA-N 286.397 0.883 0 40 CCAB CN(C)S(=O)(=O)N1CCO[C@H](c2ccccn2)C1 19695460 ZELUVTZWALWMBF-NSHDSACASA-N 271.342 0.261 0 40 CCAB C[C@@H]1CCCN(C(=O)C2=CCN(S(C)(=O)=O)C2)C1 19496442 FJFWZIVJCKAQMX-SNVBAGLBSA-N 272.370 0.447 0 40 CCAB CS(=O)(=O)N1CC[C@@H](Oc2ncc(Cl)cn2)C1 575605221 HXVILOXYIMBTGL-MRVPVSSYSA-N 277.733 0.543 0 40 CCAB Cc1cc(C)n2nc(C(=O)NCCCC(=O)O)nc2n1 37434171 GMETUHBVPKKSOI-UHFFFAOYSA-N 277.284 0.336 0 40 CCAB CN1CC2(CCN(C(=O)c3cc[nH]n3)CC2)CC1=O 1565548181 YYQOEJJOUGLYGI-UHFFFAOYSA-N 262.313 0.494 0 40 CCAB NC(=O)c1ccc[n+](CCN2C(=O)c3ccccc3C2=O)c1 3276675 MTOWONVHZNXQNW-UHFFFAOYSA-O 296.306 0.369 0 40 CCAB O=C(N[C@]12CC[C@H](O)[C@H](SC1)[C@@H]2O)c1ccccc1 4610616 TWFRZCLIGNYBCR-ZJQBRPOHSA-N 279.361 0.786 0 40 CCAB COCC(=O)NCc1cccnc1N1CCOCC1 30312802 UNIBJZXFMYDGBR-UHFFFAOYSA-N 265.313 0.181 0 40 CCAB CN(C)c1ccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cn1 40489174 NXUHCJICFXRSSJ-SECBINFHSA-N 283.353 0.521 0 40 CCAB C[C@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCO1 40509096 FQGZOQXOLMEZES-DCAQKATOSA-N 275.370 0.495 0 40 CCAB Cc1nc(N)sc1C(=O)NCCc1cnc[nH]1 87544701 AIKJCGMTDBEDCH-UHFFFAOYSA-N 251.315 0.729 0 40 CCAB CCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 1673584 INLYYXLPQFTQLY-UHFFFAOYSA-N 279.389 0.862 0 40 CCAB in-vitro Cc1cc(NC(=O)[C@H](c2ccccc2)n2cnnn2)nn1C 79477818 QAOUTWWBDUNJRK-ZDUSSCGKSA-N 297.322 0.943 0 40 CCAB CCOC(=O)[C@H]1CN(CCc2ccccc2)C(=O)C1=O 4352992 GEAVJBAVJBPHQE-LBPRGKRZSA-N 275.304 0.820 0 40 CCAB CC(C)n1ncc2cc(C(=O)NS(C)(=O)=O)cnc21 42279601 XLCDRJVESKRFLK-UHFFFAOYSA-N 282.325 0.702 0 40 CCAB COC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1 4945356 BPLRFQPTRUPTED-UHFFFAOYSA-N 272.307 0.955 0 40 CCAB O=c1[nH]c2ccc(Nc3ccc4nnnn4n3)cc2[nH]1 12555522 RZVWSCZLWSWYJJ-UHFFFAOYSA-N 268.240 0.433 0 40 CCAB O=C(CO)N1CC[C@H]2OCCN(c3cccnc3)[C@@H]2CC1 107255419 XGLPWSGQQKZMAG-ZIAGYGMSSA-N 291.351 0.270 0 40 CCAB COc1ccc([C@@]2(C)NN=C3NC(=O)C(C)=NN32)cc1 8535851 ASFVVCUZUMTHGD-ZDUSSCGKSA-N 273.296 0.550 0 40 CCAB CN(C)C(=O)N1CCN(C[C@H]2CCCCO2)CC1 72278056 YDDBSQMNMVUSFK-GFCCVEGCSA-N 255.362 0.855 0 40 CCAB Cn1c(SCC(=O)N2CCc3ccccc32)n[nH]c1=O 43940877 HMJGHXBLWNWVJO-UHFFFAOYSA-N 290.348 0.790 0 40 CCAB Cn1ccc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)n1 26405830 ISLRSRMBWUWCEB-UFBFGSQYSA-N 280.353 0.813 0 40 CCAB C[C@H](O)Cn1c(SCC(N)=O)nc2ccccc21 57326688 GRCRPTHJOUCRAV-QMMMGPOBSA-N 265.338 0.995 0 40 CCAB Cc1cc(C)c(CNC(=O)CN2CCCCC2=O)c(=O)[nH]1 72278063 UNGPFYCRUNJKDK-UHFFFAOYSA-N 291.351 0.620 0 40 CCAB CCc1nnsc1C(=O)N1CC[C@H](C(=O)O)C1 87444889 FUORMSJIHBMIDQ-LURJTMIESA-N 255.299 0.647 0 40 CCAB CNC(=O)Cc1noc(C(=O)NCc2ccccc2F)n1 44916708 BCTUGLOCOTUHSQ-UHFFFAOYSA-N 292.270 0.427 0 40 CCAB O=C(NCCCn1ccnc1)c1cnn2cccnc12 12845366 ITJNYUDUORPFRF-UHFFFAOYSA-N 270.296 0.746 0 40 CCAB Nc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)cc1)CC(=O)N2 11330441 ATIQJOLJYRXTKZ-QMMMGPOBSA-N 272.264 0.532 0 40 CCAB C[C@@]1(NC(=O)Nc2cccnc2)CCS(=O)(=O)C1 96992663 VSZBCDPTCKGFHU-LLVKDONJSA-N 269.326 0.780 0 40 CCAB O=C([C@H]1CCOC1)N1CCN(c2ncccn2)CC1 49340610 QGGUPNQNQFLZIN-NSHDSACASA-N 262.313 0.162 0 40 CCAB Nc1ccc2c3c(cccc13)C(=O)N(C[C@@H](O)CO)C2=O 4105467 JCPSBVOMEVQTRU-MRVPVSSYSA-N 286.287 0.371 0 40 CCAB COc1ccc(CCNc2nn(C)c(=O)n(C)c2=O)cc1 9253089 WIRJFDGHXLWVFB-UHFFFAOYSA-N 290.323 0.142 0 40 CCAB CC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)O)C1 90225701 NBIUCLGHGBNZCI-UHFFFAOYSA-N 259.258 0.783 0 40 CCAB in-vitro COCCCNC(=O)c1nc(-c2cccnc2)no1 9405757 YRCDRPAJUCJPFL-UHFFFAOYSA-N 262.269 0.898 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCC(O)CC2)no1 16338530 QNRMELOCXDWCGL-SECBINFHSA-N 253.302 0.767 0 40 CCAB O=C(CNCCn1cccn1)NCCc1ccccc1 70021549 LDQCVQYCWRYFMF-UHFFFAOYSA-N 272.352 0.832 0 40 CCAB CCNC(=O)CN(C)C(=O)[C@H]1Cc2ccccc2C(=O)O1 69507852 WNFBIAALXZXCDH-GFCCVEGCSA-N 290.319 0.363 0 40 CCAB CCC[C@@H]1NC(=O)N(Cc2nnc(CC)o2)C1=O 84740571 ABRYDRGADRCBTP-ZETCQYMHSA-N 252.274 0.853 0 40 CCAB CCCc1nnc(N2CCN(CC(=O)OC)CC2)s1 95418446 ZUHRCAMZYKAQBN-UHFFFAOYSA-N 284.385 0.786 0 40 CCAB O=[S@@](CCN[C@H]1CCc2ncnn2C1)c1ccccc1 75603454 RDJWOAWKRZVPNX-FKIZINRSSA-N 290.392 0.990 0 40 CCAB C[C@H](C(=O)N(C)C)N(c1ccccc1)S(C)(=O)=O 408923209 UIWLXFIMQFSJKV-SNVBAGLBSA-N 270.354 0.929 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)NCc2cccnc2)o1 35597424 RMXCAGLFHRWUBO-UHFFFAOYSA-N 295.320 0.513 0 40 CCAB O=C(O)[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218002424 GATLREUHYQAQBE-GXSJLCMTSA-N 290.724 0.949 0 40 CCAB O=C(O)C[C@@H]1NC(=O)N(Cc2ccccc2F)C1=O 218713663 XJYBUXDSPHCYDV-VIFPVBQESA-N 266.228 0.721 0 40 CCAB O=C(O)C[C@H]1NC(=S)N(Cc2ccco2)C1=O 225783854 XWYMKGKXCKMXNZ-SSDOTTSWSA-N 254.267 0.340 0 40 CCAB Cc1cnnn1C[C@@H]1CC[C@H]2[C@@H]1OCCN2CCO 96250356 ONHNEPGXTGKDHL-RWMBFGLXSA-N 266.345 0.058 0 40 CCAB CC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2cnn(C)c2)C1 96192250 SWJRGVKRHFDXQW-ZJUUUORDSA-N 264.329 0.688 0 40 CCAB O=C(c1cnccn1)N1CC(Nc2ncccn2)C1 238813627 AXNCYQUHXJBFDS-UHFFFAOYSA-N 256.269 0.203 0 40 CCAB C[C@H]1C(=O)NC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21 96070427 CAGZIUASYMYSPP-MDZLAQPJSA-N 294.376 0.689 0 40 CCAB CC[C@H](c1ccccc1)S(=O)(=O)C[C@@H](O)CO 96452968 AXCWOVDMYZGQKH-NWDGAFQWSA-N 258.339 0.906 0 40 CCAB O=C(O)CN1CCN(Cc2ccccc2F)C(=O)C1=O 96517271 DDQYVUWPBYLORZ-UHFFFAOYSA-N 280.255 0.081 0 40 CCAB COCCCCC(=O)N1CCN(c2nccn2C)CC1 96436918 SOOZQKKCXRWOMN-UHFFFAOYSA-N 280.372 0.885 0 40 CCAB CN1CC[C@]2(c3ccccc3)CCN(C(=O)CO)C[C@H]12 96251834 NRQUUXVQTZALHV-GOEBONIOSA-N 274.364 0.853 0 40 CCAB Cn1cccc1C(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 257328882 XHLXQXMWPQNYDQ-NQBHXWOUSA-N 274.324 0.716 0 40 CCAB O=C(CN1CCOC[C@H]1c1ccn[nH]1)N1CCCCC1 257303298 SGQMSLLILDFCPU-ZDUSSCGKSA-N 278.356 0.796 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2n[nH]c3c2CCC3)[C@H]1O 257200586 ADYBCRWNKFBJAU-CKYFFXLPSA-N 265.313 0.167 0 40 CCAB CN1CCN(CC2(O)CCCCC2)C[C@H](C(=O)N(C)C)C1 257325640 WTUKCLGPYIPBHP-CQSZACIVSA-N 297.443 0.633 0 40 CCAB O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)[C@H]1CCCN1 252586569 QXWRDCQQJLMKFA-JHJVBQTASA-N 267.373 0.108 0 40 CCAB Cn1cnc(S(=O)(=O)NCC[C@@H](O)C(C)(C)C)c1 96025953 MLYMAJBRPPBFBQ-SECBINFHSA-N 275.374 0.496 0 40 CCAB CC(C)CCNC(=O)C(=O)NCCc1ccccn1 298075465 BCFKDNJGSGQDJG-UHFFFAOYSA-N 263.341 0.903 0 40 CCAB CC(=O)NC[C@]1(O)CCN(Cc2cccs2)C[C@H]1O 585261358 BTYJYOQYEPQMIX-CHWSQXEVSA-N 284.381 0.182 0 40 CCAB CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1cc[nH]n1 585275265 BMQOKGPFWCPPID-RYUDHWBXSA-N 294.355 0.556 0 40 CCAB C[C@@H](CCO)NC(=O)[C@@H]1COc2ccccc2O1 84637364 AWQUDLKPGFAWRF-CABZTGNLSA-N 251.282 0.714 0 40 CCAB COc1ccc([C@@H](O)CN[C@H]2CCc3ncnn3C2)cc1 75603487 LIDGRHAEKNDSPB-JSGCOSHPSA-N 288.351 0.925 0 40 CCAB CCN1C[C@@H](NS(=O)(=O)c2cncc(F)c2)[C@H](C)C1 76058578 FKOPLBWSAGAWTA-BXKDBHETSA-N 287.360 0.839 0 40 CCAB O=C(Nc1cnn(Cc2ccccc2)c1)[C@H]1C[C@@H](O)CN1 37770097 HKFSKMAHYYEBKX-ZIAGYGMSSA-N 286.335 0.593 0 40 CCAB C[C@@H](NCCN1CCOCC1)C(=O)NC1CCCCC1 20300076 VHZZNIYUPJORSN-CYBMUJFWSA-N 283.416 0.746 0 40 CCAB COc1ccnc(Cn2ncc3cccn3c2=O)c1OC 12116002 BMVRVUYSAKWQDK-UHFFFAOYSA-N 286.291 0.957 0 40 CCAB O=C1CN(CC(=O)Nc2cccc(-n3cccn3)c2)CCN1 19718851 OYBJBRNRYMNRJY-UHFFFAOYSA-N 299.334 0.243 0 40 CCAB COc1ccc(C(=O)NCCN2CCOCC2)c(OC)c1 19831378 HYMBNXRTYGMBFB-UHFFFAOYSA-N 294.351 0.766 0 40 CCAB CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1ccco1 643551131 JZOVMXBJZNINBV-HZVJVTRNSA-N 295.335 0.510 0 40 CCAB O=C(CCc1ccc(F)cc1)NC[C@@H]1COC[C@@H](O)[C@H]1O 643585067 IIOLEQLJFOYJOE-KYOSRNDESA-N 297.326 0.243 0 40 CCAB C[C@H]1CN(CCN[C@H](C)C(=O)N2CCCC2)C[C@@H](C)O1 106622048 VBOGQKHYMPBJFN-HZSPNIEDSA-N 283.416 0.696 0 40 CCAB CNC(=O)C(=O)NC[C@](O)(c1ccsc1)c1ccco1 244933277 CKCWYYIYUWZOLJ-ZDUSSCGKSA-N 294.332 0.439 0 40 CCAB CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 4539690 NPNBRDAWKZSZPO-FNBUAPEOSA-N 287.312 0.129 0 40 CCAB CC(=O)N1C[C@@H](C(=O)NCc2ccco2)C[C@H]2OCC[C@H]21 2055746226 CCNBWHVGJSMDBW-IACUBPJLSA-N 292.335 0.922 0 40 CCAB CC(=O)N1CCN(C(=O)COc2cccc(F)c2)CC1 32958268 CTZPCNMBQUTNKZ-UHFFFAOYSA-N 280.299 0.895 0 40 CCAB CN1CC(=O)N(C[C@H](O)c2ccc(F)cc2)C1=O 32900850 WCHQQRUNQZZODH-JTQLQIEISA-N 252.245 0.753 0 40 CCAB C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(N)=O 12094585 GRGMZOWJKJDSMP-SSDOTTSWSA-N 271.294 0.121 0 40 CCAB CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C 193526 INKHJSKZTTYTRB-UHFFFAOYSA-N 254.315 0.461 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)Cn2cncn2)no1 76043137 FVIXCUIIXBILRK-VIFPVBQESA-N 262.273 0.333 0 40 CCAB Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C 544946 XZSSKYQDRJNPGW-UHFFFAOYSA-N 275.268 0.165 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)NCC(=O)N2CCCC2)C1 97003108 AZWALQGZIOULHJ-LLVKDONJSA-N 289.401 0.175 0 40 CCAB CC(C)OCCCNC(=O)C(=O)NCCCCCO 6328087 VLWYMQMRLOOYHL-UHFFFAOYSA-N 274.361 0.197 0 40 CCAB CN(C)S(=O)(=O)c1ccc(C#N)c(/C=C\C(N)=O)c1 8575564 VMPQBIIZPXYXQR-XQRVVYSFSA-N 279.321 0.307 0 40 CCAB C[C@@H]1CN(C[C@@H](O)CN2CC(n3cccn3)C2)C[C@@H](C)O1 106844156 GZLZNAIWEVPBMG-UMVBOHGHSA-N 294.399 0.210 0 40 CCAB Cn1c(=O)c2c(S)nc(C3CC3)nc2n(C)c1=O 100488973 KZMMPVLLFMBGNE-UHFFFAOYSA-N 264.310 0.193 0 40 CCAB O=C(Nc1cccnc1)N[C@@H]1CCS(=O)(=O)C1 44889714 DRDGLQMUUPGHJJ-SECBINFHSA-N 255.299 0.390 0 40 CCAB C[C@H]1CCC[C@@H](NC(=O)CCNS(C)(=O)=O)C1 58210326 FDCHFRZKXSEXHG-VHSXEESVSA-N 262.375 0.621 0 40 CCAB CCCCN(C)S(=O)(=O)NC[C@@H](C)N1CCOCC1 58231717 UTGYKKLRQCGTTO-GFCCVEGCSA-N 293.433 0.273 0 40 CCAB Cc1cccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)n1 48300667 WKRIMPCQSZSUAZ-JTQLQIEISA-N 268.338 0.555 0 40 CCAB Cc1cc(C(=O)NCCC(=O)N2C[C@H](C)O[C@@H](C)C2)no1 58379581 WMDYTHFSMNZFIS-QWRGUYRKSA-N 295.339 0.739 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)CCO2 45145929 PGBWFEUFUYBUEJ-SNVBAGLBSA-N 295.360 0.786 0 40 CCAB O=C(NCc1ccoc1)N[C@@H]1CCCCNC1=O 45668448 BGZVWZCLKXLEEJ-SNVBAGLBSA-N 251.286 0.748 0 40 CCAB Cc1cc(C(=O)NCCNS(C)(=O)=O)sc1C 29679062 CWDXUEUHEABIFT-UHFFFAOYSA-N 276.383 0.644 0 40 CCAB C[C@H](CNC(=O)c1ccccc1SCC(N)=O)N(C)C 46272825 HPNZKWLQBDJYJN-SNVBAGLBSA-N 295.408 0.944 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)n1 48968278 QWCBUYYSXCWDPY-MNOVXSKESA-N 276.340 0.790 0 40 CCAB O=S(=O)(C[C@@H]1CCOC1)NC[C@H](O)c1ccccc1 84522522 PMYGPSMPQNYSDX-YPMHNXCESA-N 285.365 0.676 0 40 CCAB CC[C@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O 7425781 BSDBQOFKFYOJEU-YUMQZZPRSA-N 295.343 0.015 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2ccsc2)CC1 71881858 SLOIARDQPYTGRI-ZDUSSCGKSA-N 298.408 0.903 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 71821464 GCRQDLBBPJYVAO-NSHDSACASA-N 290.319 0.682 0 40 CCAB C[C@@H](C(=O)NC[C@H]1CCCO1)N1CC(n2cccn2)C1 71879041 GSRGNIUEFQXYPQ-WCQYABFASA-N 278.356 0.424 0 40 CCAB CC(C)(C)OC(=O)N1CCC(NC2CC2)(C(N)=O)CC1 70453729 CNBPRGOLSUTOBR-UHFFFAOYSA-N 283.372 0.993 0 40 CCAB COc1ccccc1NC(=O)CCN1CCNCC1 20270123 GQQNIUQMNASGCR-UHFFFAOYSA-N 263.341 0.929 0 40 CCAB CCCCCc1nnc(NC(=O)[C@@H]2CNC(=O)N2)s1 89953487 KYFZIZAWATWREJ-ZETCQYMHSA-N 283.357 0.891 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccco2)C1=O 408549171 QGMGCPFSATVLAZ-VMPITWQZSA-N 250.210 0.345 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N(C)[C@H]1CCNC1 37539406 POKIVRFYPZYNCJ-VIFPVBQESA-N 258.347 0.009 0 40 CCAB COCC(=O)Nc1cccc(N2C(=O)[C@H](C)NC2=S)c1 32778565 QUDQLGUOVWAPIW-QMMMGPOBSA-N 293.348 0.881 0 40 CCAB CC(=O)Nc1ccc(-n2nnc(C(=O)NC3CC3)n2)cc1 71000733 BFKBRFXERYUMFO-UHFFFAOYSA-N 286.295 0.513 0 40 CCAB COc1cccc(N2C(=O)N[C@@H](CCC(=O)O)C2=O)c1 41093286 UEAAXZFFBBJAGU-JTQLQIEISA-N 278.264 0.985 0 40 CCAB O=C(O)CCCNC(=O)Cn1ncc2ccccc2c1=O 49550036 RJXHJIKAOSYIRA-UHFFFAOYSA-N 289.291 0.378 0 40 CCAB CCS(=O)(=O)N(C)c1ccc(CC(=N)N)cc1 226106437 CUQRQAFUQDOPTJ-UHFFFAOYSA-N 255.343 0.951 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H](C(=O)O)C1 62132483 HUCWQFPUHOIMJZ-VIFPVBQESA-N 287.341 0.132 0 40 CCAB O=Cc1c(Cl)ncnc1N1CCN(CCO)CC1 89064326 QKWYIMOWVJEEKB-UHFFFAOYSA-N 270.720 0.057 0 40 CCAB CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)no1 96426387 ZDQYDDKPKIHNGZ-UHFFFAOYSA-N 286.353 0.843 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3cccs3)C[C@H]2N1C 96054204 OEIWSHHZZVEZIG-WCFLWFBJSA-N 279.409 0.999 0 40 CCAB COc1ncccc1OCC(=O)NC1CCOCC1 330908033 COLXVWWGVMWKKR-UHFFFAOYSA-N 266.297 0.764 0 40 CCAB COC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2cnccn2)O1 96186613 YCAABKFOIXORNU-WXHSDQCUSA-N 277.324 0.885 0 40 CCAB CC(=O)N1CC[C@@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 96268793 NOYJKONUBGBFCQ-GXTWGEPZSA-N 266.341 0.636 0 40 CCAB CCCNC(=O)CN(c1ccccc1)S(C)(=O)=O 243319299 LMIHYCANBABXFS-UHFFFAOYSA-N 270.354 0.979 0 40 CCAB Cc1c[nH]c([C@@H]2CN(C(=O)Cn3cccn3)CCO2)n1 257298114 RKFOBWWVGJPSBS-NSHDSACASA-N 275.312 0.515 0 40 CCAB CCc1nnsc1C(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257323145 WIYCRRINAUKDDH-GWCFXTLKSA-N 297.380 0.857 0 40 CCAB CO[C@@H]1CO[C@]2(CCCN(C(=O)C3CC(O)C3)C2)C1 585103234 SHAYSJQNXDSASD-CXHDDBMJSA-N 269.341 0.554 0 40 CCAB Cn1ccnc1N1CCN(c2ncc(F)cn2)CC1 269440035 AWQNCPKSAIFQRT-UHFFFAOYSA-N 262.292 0.676 0 40 CCAB Cc1cn2nc(NCCN3CCOCC3)sc2n1 26691127 QZSHUQLKMOMOLM-UHFFFAOYSA-N 267.358 0.843 0 40 CCAB CC(=O)Nc1ccc(B(O)OC(C)(C)C(C)(C)O)cn1 169994446 AGODGAUUPQDXQA-UHFFFAOYSA-N 280.133 0.294 0 40 CCAB C[C@H](O)CC(C)(C)CNS(=O)(=O)c1c[nH]cn1 96010017 ORUIUKWFJBVGGZ-QMMMGPOBSA-N 261.347 0.485 0 40 CCAB CCn1c(CCNC(=O)[C@@H]2CCCO2)nnc1SC 5001778 NCIKJWKLHYBREH-VIFPVBQESA-N 284.385 0.858 0 40 CCAB NC(=S)NN[C@H](SCC(=O)O)c1ccccc1 16758404 NNAYHDOXWLXEMK-SECBINFHSA-N 271.367 0.841 0 40 CCAB CC(=O)N(C)[C@H]1CCN(c2nccn3nccc23)C1 1888856666 SNAWRWBNXGDXIC-NSHDSACASA-N 259.313 0.786 0 40 CCAB OC[C@@H]1CN(c2ncnc3cc(F)ccc23)C[C@H]1CO 1889098451 QHTFQTHHIIRONG-UWVGGRQHSA-N 277.299 0.806 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1cccnc1 24690286 KCBYZNCSMWCJQE-GFCCVEGCSA-N 297.380 0.626 0 40 CCAB NC(=O)CN1CCN(Cc2nc3ccccc3[nH]2)CC1 35598311 HAQOCSTUUYARQR-UHFFFAOYSA-N 273.340 0.166 0 40 CCAB O=C(Cn1cccn1)Nc1ccc(-n2cnnn2)cc1 32491742 RLCRHJQTVVVQOV-UHFFFAOYSA-N 269.268 0.498 0 40 CCAB COc1cnc(N2CCC(C(=O)NC3CC3)CC2)nc1 2086856609 FGOOUVPBBWWNBG-UHFFFAOYSA-N 276.340 0.980 0 40 CCAB CC(C)(C)OC(=O)[C@H]1C[C@H](N2[C@H]3CC[C@H]2CNC3)CCN1 618073238 KXAFDSBBVPWALY-ZOBORPQBSA-N 295.427 0.885 0 40 CCAB Cc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1 8718096 YVNHURLQMZGTRK-CYBMUJFWSA-N 287.319 0.438 0 40 CCAB CCCCN1C[C@H](C(=O)NC[C@@H]2CCCO2)CC1=O 20582835 NEDZGIAPYGHQBS-NEPJUHHUSA-N 268.357 0.930 0 40 CCAB CC(C)C(=O)N1CCCC[C@H]1CNS(C)(=O)=O 40516633 LWRQMJQKQCAMFO-JTQLQIEISA-N 262.375 0.573 0 40 CCAB CCC[C@@H](C)NC(=O)CN1CCC[C@@H]1C(=O)N(C)C 32851150 PLLCIVRVHHOVMI-VXGBXAGGSA-N 269.389 0.844 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@@H](O4)C(=O)[C@H]23)cc1 102981549 LEMKRLXDXXQHNC-QOBDMFJFSA-N 275.260 0.739 0 40 CCAB CCOC(=O)N1CCC(NC(=O)[C@H]2CCCO2)CC1 41591370 MPCYNUSIETWCJT-LLVKDONJSA-N 270.329 0.903 0 40 CCAB CS(=O)(=O)CCCN1CCC[C@H]1Cn1cccn1 69947253 XNUBAXRTXXEXKI-LBPRGKRZSA-N 271.386 0.782 0 40 CCAB COc1ccc(N2C(=O)C(=O)[C@@H](C(C)=O)C2=O)cc1 1573062 TXKHMWPPZXSXPS-SNVBAGLBSA-N 261.233 0.343 0 40 CCAB C[C@@H]1CCc2nc(N)nc(CC3CC(=O)NC(=O)C3)c2C1 1716409 LQAPHWCVKROGDW-MRVPVSSYSA-N 288.351 0.779 0 40 CCAB Cc1cc(C(=O)N2CCC[C@H]2CS(N)(=O)=O)c(C)o1 78725952 BYKNTHDDTYMLOJ-JTQLQIEISA-N 286.353 0.790 0 40 CCAB CCOC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 2556676 QWZKOFAVRZENGY-NSHDSACASA-N 294.307 0.720 0 40 CCAB CCn1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cn1 2765827 MTRLGMPHZXNOJO-UHFFFAOYSA-N 294.336 0.803 0 40 CCAB O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@]21O 3882009 JGIJPQOHFHIFJA-XSSZXYGBSA-N 260.315 0.117 0 40 CCAB C[C@H](OC(=O)c1cnn(-c2ccccc2)n1)C(N)=O 23076064 BSSIMVYEYIDDLV-QMMMGPOBSA-N 260.253 0.298 0 40 CCAB C[C@H]1C/C(=C2/N[C@H]3CCCC[C@H]3NC2=O)C(=O)O1 104201327 IQQQUQQHKQYILQ-ZVKNJLOASA-N 250.298 0.607 0 40 CCAB CN(CCO)CC(C)(C)NS(=O)(=O)c1ccccc1 3178801 NQLUZKQFGNJPNH-UHFFFAOYSA-N 286.397 0.668 0 40 CCAB C[C@H]1CN([C@H](C)CNC(=O)Cn2cccn2)C[C@@H](C)O1 106056203 PHHCVSHZNKVPAV-UPJWGTAASA-N 280.372 0.497 0 40 CCAB O=C(NN1CCOCC1)c1nc(-c2cccs2)no1 1426615 GPPNLDHSBVHSEF-UHFFFAOYSA-N 280.309 0.775 0 40 CCAB CCOC(=O)c1ncn2c(=O)n(C3CCCCC3)nnc12 1414599 UDHOZABAXASNCP-UHFFFAOYSA-N 291.311 0.968 0 40 CCAB COC(=O)[C@H](C)NC(=O)NCc1ccc2c(c1)OCO2 2154642 CYUVUSYELTXSSF-QMMMGPOBSA-N 280.280 0.776 0 40 CCAB biogenic O=S(=O)(NCCc1cccnc1)N1CCCCC1 44907649 QGEFGGMADZSRHC-UHFFFAOYSA-N 269.370 0.944 0 40 CCAB Cc1cccc(C(=O)NCCCNS(C)(=O)=O)n1 44907886 IAGSMWOFWUHJSP-UHFFFAOYSA-N 271.342 0.059 0 40 CCAB Nc1ccccc1C(=O)NCCNC(=O)c1cccnc1 10313765 XCOIQORHZIJKHL-UHFFFAOYSA-N 284.319 0.824 0 40 CCAB C[C@H](Sc1nc(N)nc(N)n1)C(=O)N1CCCC1 11233275 OAFPPTCJAIVFHN-LURJTMIESA-N 268.346 0.139 0 40 CCAB NC(=O)CN1CCCN(C(=O)C2CCCC2)CC1 46065102 CKHCGLWADHJHHR-UHFFFAOYSA-N 253.346 0.196 0 40 CCAB CCc1noc(CN2CCN(CCOC)CC2)n1 71794674 LBIZNENMLZGHCO-UHFFFAOYSA-N 254.334 0.396 0 40 CCAB Cc1oc(CNC(=O)[C@@H]2COCCO2)cc1C(=O)O 38059826 IAJDSEJRVVWLMR-JTQLQIEISA-N 269.253 0.318 0 40 CCAB CS(=O)(=O)NCc1ccccc1Cn1cccn1 48442080 ACRLLTHVHWFYDK-UHFFFAOYSA-N 265.338 0.981 0 40 CCAB CC(C)[C@@H](C)NC(=O)Cn1nnc2ccccc2c1=O 3617781 RNSBCFZUVGQSEB-SNVBAGLBSA-N 274.324 0.952 0 40 CCAB COCCN(CCNC(=O)N1C[C@@H](C)O[C@H](C)C1)C1CC1 71796313 WOBYOLQLHIFABK-CHWSQXEVSA-N 299.415 0.916 0 40 CCAB Cc1cc(C(=O)NC2CC2)nc(N2CCOCC2)n1 71195501 MXAFJOVLMJZPNG-UHFFFAOYSA-N 262.313 0.514 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)NCCCC(N)=O)c1 14135651 SHHAZIVYTXDUPQ-UHFFFAOYSA-N 270.354 0.847 0 40 CCAB Cc1ccc(S(=O)(=O)NN)c(C)c1N1CCCC1=O 4675748 KRNJJUQCNCTPLO-UHFFFAOYSA-N 283.353 0.582 0 40 CCAB C[C@@H](OC(=O)Cc1ccc(F)cc1)C(=O)NC(N)=O 5633738 UKSLIGPESUKNBA-SSDOTTSWSA-N 268.244 0.495 0 40 CCAB CC1=C(C(N)=O)[C@H](c2ccc(O)cc2)NC(=S)N1 5757473 MNMYLKQOGGMYHT-JTQLQIEISA-N 263.322 0.670 0 40 CCAB Cc1c(S(=O)(=O)Nc2ccccn2)cnn1C 5941579 KGPAYLVNSABDDH-UHFFFAOYSA-N 252.299 0.924 0 40 CCAB Cc1nc2nc(CC(=O)NCc3ccccc3)cc(O)n2n1 9341261 SMOXNSRZBKHILJ-UHFFFAOYSA-N 297.318 0.997 0 40 CCAB CC(C)[C@@H]1C(=O)NCCN1C(=O)c1ccc2nccn2c1 68355359 YOLSDIRLDMVTRR-CYBMUJFWSA-N 286.335 0.931 0 40 CCAB COCCN(C(=O)Cc1cccc(C)c1)[C@@H](C)C(N)=O 70014192 HFHKRYREBJSPFZ-LBPRGKRZSA-N 278.352 0.886 0 40 CCAB Cc1ccsc1CNC(=O)Cn1[nH]c(=O)ccc1=O 69391522 WSHATVZBLCAEQD-UHFFFAOYSA-N 279.321 0.223 0 40 CCAB CCNS(=O)(=O)N(C)C[C@@H]1COc2ccccc2O1 69598713 PGRMROOFXGBZEG-SNVBAGLBSA-N 286.353 0.613 0 40 CCAB CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1 18189246 BJBXCWARQOVLKZ-UHFFFAOYSA-N 279.321 0.669 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)CNc2nn(C)cc2C(N)=O)C1 97048088 CECLYHAKZCOSRD-NXEZZACHSA-N 293.371 0.435 0 40 CCAB Cc1nn(C)cc1C(=O)N1CCC[C@H](n2cncn2)C1 72282062 MWQVLYXWWFJJMJ-NSHDSACASA-N 274.328 0.797 0 40 CCAB Cn1cc([C@@H]2CCCN2CCCS(N)(=O)=O)cn1 72273963 KRELXZVOFXLIGL-NSHDSACASA-N 272.374 0.236 0 40 CCAB Cc1cc(N(C)C)nc(N2CCn3c(C)nnc3C2)n1 72276455 UVLSGUWIFAZCEA-UHFFFAOYSA-N 273.344 0.771 0 40 CCAB COC(=O)[C@@H]1C[C@@H](N)[C@H](c2ccccc2)N1C(C)=O 113385836 AGPQAOXNLLNXKB-AGIUHOORSA-N 262.309 0.849 0 40 CCAB Cc1nnc(O)c(C(=O)N[C@@H]2CCc3nccn3C2)c1C 97197334 VEBPOXZIFFJHAA-SNVBAGLBSA-N 287.323 0.740 0 40 CCAB O=C1OCCN1CCCN1CCc2cncnc2C1 95351546 AXUNYUGKQDDCDA-UHFFFAOYSA-N 262.313 0.677 0 40 CCAB CCN(CC)CCN[C@@H](C)C(=O)NC[C@@H]1CCCO1 22586276 GMFQRXLSWZMPJG-STQMWFEESA-N 271.405 0.602 0 40 CCAB Cn1nc(C(F)(F)F)cc1C(=O)N1CCOCC1 32648090 USTINNQBRVCXRA-UHFFFAOYSA-N 263.219 0.911 0 40 CCAB O=C(O)CCc1nc(CC(=O)N2CCCCC2)no1 49470270 BYIIMGCPHPBFCK-UHFFFAOYSA-N 267.285 0.642 0 40 CCAB COc1ccc(N2C(=O)[C@H](C)NC2=S)cc1CO 48707911 YKPVEXLGLKHYNE-ZETCQYMHSA-N 266.322 0.797 0 40 CCAB CNC(=O)C(=O)N[C@@H]1C(=O)N(C(C)C)c2ccccc21 40288095 DVFNXNUJVYCTEK-NSHDSACASA-N 275.308 0.345 0 40 CCAB O=C(c1ccco1)N1CCN(C[C@H](O)C2CC2)CC1 85436665 UMFLHXOMXBLBHJ-LBPRGKRZSA-N 264.325 0.808 0 40 CCAB COCCc1ncc(C(=O)O)c(N2CCOCC2)n1 49469304 HFQGBWDWDLBLLO-UHFFFAOYSA-N 267.285 0.200 0 40 CCAB CCn1nccc1CN1CCC[C@H](O)[C@H]1C(=O)OC 225483415 FUEHRJHKAIPELT-RYUDHWBXSA-N 267.329 0.401 0 40 CCAB Cc1nc(=NC(=O)[C@H](C)OC[C@H]2CCCO2)s[nH]1 332283725 FWUVKWILBNGYBH-IONNQARKSA-N 271.342 0.791 0 40 CCAB Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2 90397540 SHZUOSYTHCKIMW-UHFFFAOYSA-N 259.356 0.576 0 40 CCAB CN(C)C(=O)CN1CCCN(Cc2ccncc2)CC1 96424610 MOIPHFBNUPBNBJ-UHFFFAOYSA-N 276.384 0.678 0 40 CCAB O=C(c1cscn1)N1CCC2(CN(CCO)C2)C1 96070945 FMKGVYXWEKYTSO-UHFFFAOYSA-N 267.354 0.283 0 40 CCAB CCCCn1cc(NC(=O)COCC(=O)O)cn1 96509655 PTWZOZONRFXUDS-UHFFFAOYSA-N 255.274 0.723 0 40 CCAB Cn1c2c(ccc1=O)CCN(C(=O)N1CCOCC1)CC2 96196639 MJKSZOWYONSTKW-UHFFFAOYSA-N 291.351 0.238 0 40 CCAB COCC[C@@H]1CCOC2(C1)CN(C(=O)COC)C2 247836968 JMBWBFNDAOBQPJ-LLVKDONJSA-N 257.330 0.677 0 40 CCAB COC[C@H]1CCS(=O)(=O)C12CN(Cc1ccncc1)C2 247908110 XRUWONUPCFUCPJ-CYBMUJFWSA-N 296.392 0.717 0 40 CCAB CCNc1nnc([C@@]2(C)CC2(Cl)Cl)c(=O)n1N 255190563 XZXHBUSMYACUGF-MRVPVSSYSA-N 278.143 0.619 0 40 CCAB CC(=O)NCC(=O)N1CC[C@H]2NCCCC[C@@H]2C1 257275219 NOKMELHRNRFJNP-VXGBXAGGSA-N 253.346 0.113 0 40 CCAB CCc1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cc1 257255781 KIVNAUUARSRXLV-HNNXBMFYSA-N 276.336 0.965 0 40 CCAB CC(C)Cc1cc(C(=O)N[C@H](C(N)=O)C(C)C)[nH]n1 71885827 OXHUTEKILIRYHP-NSHDSACASA-N 266.345 0.848 0 40 CCAB Cc1nnc2ccc(N3CC(N(C)C(=O)C(C)C)C3)nn12 1565521934 FQFYCRMBVRQBMF-UHFFFAOYSA-N 288.355 0.736 0 40 CCAB CSc1ccccc1C(=O)N[C@@H]1CCC(=O)NC1=O 89751957 VYSXOYKBRBGLFN-SECBINFHSA-N 278.333 0.944 0 40 CCAB O=C(c1cnc2ccccc2n1)N1CC(n2nccn2)C1 888106936 FXHCOLATDSQNHD-UHFFFAOYSA-N 280.291 0.918 0 40 CCAB CCOC(=O)[C@](C)(C(C)=O)c1nc(S)nc(S)n1 5575403 XLZNKCCEYSTCAX-SNVBAGLBSA-N 287.366 0.859 0 40 CCAB Cc1nonc1NC(=O)CCc1ccc(=O)n(C)n1 206870662 XILXFXQERWNYCU-UHFFFAOYSA-N 263.257 0.043 0 40 CCAB C[C@H](Cn1cncn1)NC(=O)c1cc(-c2cccnc2)[nH]n1 19457950 RYQDTLYQMRCCOO-SNVBAGLBSA-N 297.322 0.882 0 40 CCAB O=C(CN1CCOC1=O)N1CC[C@H](Oc2ccncc2)C1 253472085 IXXWTJLFFYXZJX-LBPRGKRZSA-N 291.307 0.514 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)Cc2cccnc2)C1 257341182 ZJDOMCFPUYZFKU-AWEZNQCLSA-N 263.341 0.149 0 40 CCAB COc1ccccc1C(=O)N[C@@H]1C=CS(=O)(=O)C1 11667629 LRKAATUZBDSOOI-SECBINFHSA-N 267.306 0.736 0 40 CCAB Cc1nccn1CCNC(=O)C(=O)NCc1ccccc1 38717199 VPZJSZDBKOHTMM-UHFFFAOYSA-N 286.335 0.624 0 40 CCAB Cc1cnc(C(=O)N2CC(Nc3cccnn3)C2)cn1 618255951 LGBPDUCWLNYBCB-UHFFFAOYSA-N 270.296 0.512 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccncc4)C(=O)[C@H]13)O2 3999785 UMRDXBPZTJBZPP-MCYUEQNJSA-N 286.287 0.448 0 40 CCAB biogenic C[C@H]1CCCN(S(=O)(=O)N[C@@H]2CCCCNC2=O)C1 40527148 NVOVRWSEVLNMAP-WDEREUQCSA-N 289.401 0.221 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N[C@@H]2CCCCNC2=O)C1 40527147 NVOVRWSEVLNMAP-GHMZBOCLSA-N 289.401 0.221 0 40 CCAB C[C@H]1CN(C(=O)c2ccc(=O)n(C)c2)C[C@H](C)O1 40539311 OTGMSPKTWFVFEK-UWVGGRQHSA-N 250.298 0.635 0 40 CCAB COc1ccc(OC)c([C@H](C)NC(=O)COCC(=O)O)c1 41073038 KGGVDCMZBVRPNL-VIFPVBQESA-N 297.307 0.982 0 40 CCAB CNC(=O)CSc1nnc(-c2ccco2)n1C 416242 WZMUUSWIGUIYGD-UHFFFAOYSA-N 252.299 0.913 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 78998450 CIXCNWUGOGGIPB-HTQZYQBOSA-N 294.261 0.796 0 40 CCAB CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N1CCO[C@H](C)C1 42006270 KSQZTYAWPHREKW-GHMZBOCLSA-N 292.401 0.198 0 40 CCAB CCOC(=O)c1c(SC)nn2c(=O)nc[nH]c12 6402043 DTBWXJMWJULBTC-UHFFFAOYSA-N 254.271 0.316 0 40 CCAB C[C@H](C(=O)NCc1cccnc1N(C)C)n1cncn1 43056777 VSSHQVYEUKFNBT-SNVBAGLBSA-N 274.328 0.617 0 40 CCAB COc1ccc([C@@H](CCO)NC(N)=S)cc1OC 1402241 BCZNHSXBLDHCJN-SECBINFHSA-N 270.354 0.961 0 40 CCAB CC(C)CCSCC(=O)N1CCN(CC(N)=O)CC1 56968316 CIGGRHSOKLGVMW-UHFFFAOYSA-N 287.429 0.395 0 40 CCAB COCCn1c(S)nnc1-c1cn(C)nc1OC 26422170 YMJOQISTENZCBK-UHFFFAOYSA-N 269.330 0.622 0 40 CCAB COc1ccc(C2=CCN(C(=O)Cn3cnnn3)CC2)cc1 48262373 SHOYENJEEVAOJX-UHFFFAOYSA-N 299.334 0.998 0 40 CCAB CCCn1nc(C(=O)N[C@@H](C)COC)ccc1=O 27469490 PABRGIMOLRFMCF-VIFPVBQESA-N 253.302 0.418 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)[C@@H](C)S(C)(=O)=O 48231760 LUCRSGSEFRHYJZ-DTWKUNHWSA-N 259.327 0.760 0 40 CCAB NC(=O)c1cc(NCC(=O)N2CCOCC2)ccc1Cl 28071119 XYWUVEZBDSBECN-UHFFFAOYSA-N 297.742 0.710 0 40 CCAB CCC/C=c1\[nH]c(=O)/c(=C/c2ccc(OC)cc2)[nH]c1=O 104203192 ZBENUBPNMSLUBB-NNNHSZQXSA-N 286.331 0.481 0 40 CCAB CCc1noc(CN2C(=O)N[C@]3(CCSC3)C2=O)n1 29136709 GNVCGAAXLCCIJQ-NSHDSACASA-N 282.325 0.560 0 40 CCAB Cc1cc(CNC(=O)N2CCC(CC(N)=O)CC2)no1 49051905 XISFAKOFKNRCRD-UHFFFAOYSA-N 280.328 0.780 0 40 CCAB O=S(=O)(/C=C/c1ccccc1)N1C[C@H](O)[C@H](O)C1 93091823 FYOARJVBHCTINH-PKRZQGHMSA-N 269.322 0.025 0 40 CCAB Cc1ccnc2nc(C(=O)Nc3ccccc3C(N)=O)nn12 9113423 NWBFQMUGMVXWEH-UHFFFAOYSA-N 296.290 0.784 0 40 CCAB COc1ccc2c(c1OC)C(=O)N(c1nc[nH]n1)C2 5103487 OOAAWTVQHQTEBG-UHFFFAOYSA-N 260.253 0.982 0 40 CCAB CCOCCO[C@@H](C)C(=O)NC[C@H]1CCN(C)C1 65516451 HIGUVKIQIXCSFY-NWDGAFQWSA-N 258.362 0.496 0 40 CCAB C[C@@H](C(=O)N1CCC[C@@H](n2cccn2)C1)N1CCOCC1 65615027 JBKQXTCYFZIXCJ-UONOGXRCSA-N 292.383 0.767 0 40 CCAB COC[C@H](C)NC(=O)Cn1ncc(=O)c2ccccc21 67770860 SZHVVLVHQCCLSA-JTQLQIEISA-N 275.308 0.548 0 40 CCAB CCC[C@@H](NC(N)=O)C(=O)N1CCOC(C)(C)C1 68015576 QYRYGQQLGDFDEE-SECBINFHSA-N 257.334 0.461 0 40 CCAB O=C(O)CC1CN(C(=O)c2cccc(-c3nnn[nH]3)c2)C1 81738929 ZNHIDKWFTLUZOA-UHFFFAOYSA-N 287.279 0.413 0 40 CCAB CN1N=C(C(=O)N2CCC[C@@H](n3ccnc3)C2)CCC1=O 69778506 CXLXNBLGXOECLR-LLVKDONJSA-N 289.339 0.655 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2cccc3c2OCO3)CC1 71871317 XIHCSDJEICXLDZ-LLVKDONJSA-N 292.335 0.554 0 40 CCAB CNC(=O)[C@]1(C)CCCN(C(=O)c2coc(C)n2)C1 72386305 YDSNQKCPGZZJCA-CYBMUJFWSA-N 265.313 0.971 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/C=C/c2ccco2)C1=O 408594227 NYQZNINNSLBGMH-UGKRUCBZSA-N 262.221 0.813 0 40 CCAB CN1CCO[C@H](c2cncc(CCC(=O)N(C)C)n2)C1 72379105 RDZGQXKITYUQLK-ZDUSSCGKSA-N 278.356 0.501 0 40 CCAB CCC(=O)Nc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1 45953768 IEMOKXTVMILUPN-SECBINFHSA-N 275.308 0.873 0 40 CCAB COc1cc(-c2nc(CO)n[nH]2)cc(OC)c1OC 85383966 CWZAWWZHSJVGPZ-UHFFFAOYSA-N 265.269 0.990 0 40 CCAB N[C@H]1CCN(c2ccc(=O)n(-c3ccccc3)n2)C1 96517255 QHPOOMNOIQJENQ-NSHDSACASA-N 256.309 0.770 0 40 CCAB O=C(c1n[nH]c2c1CCN(CC1CC1)C2)N1CCOCC1 96066655 YPFQDUPXYRWAPF-UHFFFAOYSA-N 290.367 0.650 0 40 CCAB O=C(CSC1CCCC1)N1CC(N2C(=O)COC2=O)C1 252548723 QHPNZERGXGYYRU-UHFFFAOYSA-N 298.364 0.852 0 40 CCAB Cc1ccc(CN(C)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 251493871 UAWYGOGMEQHEAV-QWHCGFSZSA-N 269.366 0.585 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2cc(C)on2)[C@H]1O 257255394 KHHHLPFDMSCTST-FBIMIBRVSA-N 254.286 0.641 0 40 CCAB CCc1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1 257255782 KIVNAUUARSRXLV-OAHLLOKOSA-N 276.336 0.965 0 40 CCAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)[C@@H](N)CC(=O)O)O1 585285323 NZRJSSXQDGQBQJ-GUBZILKMSA-N 270.329 0.347 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)CCc2ccccc2)[C@@H]1O 585287003 QOGIDXMZABTIEY-FMKPAKJESA-N 293.363 0.852 0 40 CCAB COc1ccnc(N2CCC[C@@H]2C(=O)NC2CC2)n1 46483997 JCJSSGGFULBBKG-SNVBAGLBSA-N 262.313 0.733 0 40 CCAB CCCc1nn(CCS(=O)(=O)CCC)c(=O)o1 95416466 PNGSZPPIZQOYAF-UHFFFAOYSA-N 262.331 0.614 0 40 CCAB COc1cccc(OCC(=O)N2CCOC[C@H]2CO)c1 85469568 PWUXEIGTJZXQMT-LLVKDONJSA-N 281.308 0.294 0 40 CCAB CCOCCN1CCC[C@H](S(=O)(=O)NC)C1 95400892 LTZQNXTZQPHFIP-JTQLQIEISA-N 250.364 0.037 0 40 CCAB CCC(=O)N1CCc2cc(S(=O)(=O)NC)ccc21 204602928 UTSAAFBLCDRYMN-UHFFFAOYSA-N 268.338 0.894 0 40 CCAB CS(=O)(=O)NCC1CCN(c2ncc(F)cn2)CC1 252484694 GEXJFBIZAVTBLT-UHFFFAOYSA-N 288.348 0.381 0 40 CCAB O=C(CN1C(=O)N2CCN=C2c2ccccc21)NC1CC1 12182984 OJQVCEAXIPWRAF-UHFFFAOYSA-N 284.319 0.967 0 40 CCAB C[C@@H]1CCC[C@@H](C)N1C(=O)C1=CCN(S(C)(=O)=O)C1 19496032 BJSRIDCZOXNTSP-GHMZBOCLSA-N 286.397 0.978 0 40 CCAB C[C@H]1CN(C(=O)CSc2n[nH]c(N)n2)C[C@H](C)O1 6680926 ODCKYHRUPCXZEA-BQBZGAKWSA-N 271.346 0.115 0 40 CCAB O=C(CNC(=O)c1ccco1)Nc1nncs1 12792809 YUTMFZHQNAERKI-UHFFFAOYSA-N 252.255 0.500 0 40 CCAB Cc1nc2ncnn2c(N2CC[C@](F)(C(N)=O)C2)c1C 1888842532 AAYBXYXLQDUOHK-GFCCVEGCSA-N 278.291 0.145 0 40 CCAB CC(=O)N[C@@H]1CC[C@H]2Oc3ccccc3N(C)[C@H]2[C@@H]1O 1848354478 WYKPIIOXPXRUCI-JUDXGUMMSA-N 276.336 0.912 0 40 CCAB CCn1cc(OCCCS(=O)(=O)N(C)C)cn1 225710346 QGGHUVZWEGPNCJ-UHFFFAOYSA-N 261.347 0.563 0 40 CCAB O=C(c1ccc(=O)[nH]c1)N1CCN(c2nccs2)CC1 13006258 GRWGERMWUCQKNF-UHFFFAOYSA-N 290.348 0.794 0 40 CCAB O=C(c1cc[nH]n1)N1C[C@@H]2CCN(CC3CC3)C(=O)[C@H]2C1 1565549750 BMLXLCCGGZKDKD-RYUDHWBXSA-N 288.351 0.740 0 40 CCAB N[C@@](CCCP(=O)(O)O)(Cc1ccccc1)C(=O)O 2139830 INNSNCKMMLGBAD-LBPRGKRZSA-N 287.252 0.969 0 40 CCAB biogenic C[C@@H]1C(=O)N2C(=O)[C@H](C)[C@@H](C)C(=O)N2C(=O)[C@@H]1C 16892045 YTTHTJXLGMDAOV-XUTVFYLZSA-N 252.270 0.183 0 40 CCAB CCN(CC(=O)NC(N)=O)C[C@H]1COc2ccccc2O1 31173539 KFNYJPZUDQNSFS-JTQLQIEISA-N 293.323 0.343 0 40 CCAB C[C@@H]1CN(S(=O)(=O)NCc2ccco2)C[C@@H](C)O1 40487969 CKRZIPFKSLEBBF-NXEZZACHSA-N 274.342 0.723 0 40 CCAB COC(=O)CCCNC(=O)CN1CCC[C@@H](C)C1 40466027 OQDKODBOSJCPCO-LLVKDONJSA-N 256.346 0.788 0 40 CCAB C[C@@H]1COCCN1C(=O)c1ccc(S(C)(=O)=O)cc1 40509752 SPTBYQPSLLDDND-SNVBAGLBSA-N 283.349 0.951 0 40 CCAB CC1(C)CC(Nc2cn[nH]c(=O)n2)CC(C)(C)N1 12202270 DUQJBXLDQRFAFR-UHFFFAOYSA-N 251.334 0.886 0 40 CCAB CC[C@@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 896838 AGMMTXLNIQSRCG-VIFPVBQESA-N 289.744 0.879 0 40 CCAB world COc1ccc2[nH]c3c(c(=O)n(C)c(=O)n3C)c2c1 1582778 FDXMXZPUBSAWAY-UHFFFAOYSA-N 259.265 0.727 0 40 CCAB NC(=O)c1nn(-c2ccccc2)c2ncnc(N)c12 3852624 VUGPPDLYTZQFGM-UHFFFAOYSA-N 254.253 0.497 0 40 CCAB OC[C@@H]1O[C@H](n2c(=S)[nH]c3ccccc32)[C@@H](O)[C@@H]1O 4823950 OXGXCRSYEUEDAE-VLEAKVRGSA-N 282.321 0.310 0 40 CCAB CC(C)(C)NC(=O)C(=O)NCc1ccc2c(c1)OCO2 6298310 BFQPTEOKEFLBTO-UHFFFAOYSA-N 278.308 0.946 0 40 CCAB CNC(=O)CSc1nnnn1-c1ccc(O)cc1 7036057 BRRROUOOADLTKI-UHFFFAOYSA-N 265.298 0.206 0 40 CCAB COc1cc(NC(=O)Cn2cnnn2)c(OC)cc1Cl 12593821 WEVLISFCANJARE-UHFFFAOYSA-N 297.702 0.982 0 40 CCAB COC(=O)C1CCN(C(=O)c2ccc[nH]c2=O)CC1 35174989 QWGAKFJMYQTRSC-UHFFFAOYSA-N 264.281 0.400 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C[C@@H]2CCC=CO2)C1 97105554 SRYBCPMUDJPYNI-NEPJUHHUSA-N 274.386 0.693 0 40 CCAB C[C@H]1CCc2ccccc2N1C(=O)CN1CCNC(=O)C1 57326745 QYCOMAYTALHALO-LBPRGKRZSA-N 287.363 0.786 0 40 CCAB C[C@H](CN1CCOCC1)OC(=O)[C@H]1C[C@H]2CC[C@H]1O2 108174112 KRQCUKCDZRDLEY-FVCCEPFGSA-N 269.341 0.818 0 40 CCAB Cc1ccccc1Cn1cnc2c(cnn2CCN)c1=O 26421678 KCWQPUSHLSNMBF-UHFFFAOYSA-N 283.335 0.908 0 40 CCAB CCN1CCN(S(=O)(=O)c2ccc(N)cc2)CC1 36220518 CEFNHAPURWWQNH-UHFFFAOYSA-N 269.370 0.595 0 40 CCAB Cn1cc(Br)cc1C(=O)Nc1nnn[nH]1 72302900 UXAKLUZZXHEHMA-UHFFFAOYSA-N 271.078 0.553 0 40 CCAB COc1ccc([C@H](C)NC(=O)Cn2cnnn2)cc1F 12733770 JOMSGUXZMKHGJW-QMMMGPOBSA-N 279.275 0.698 0 40 CCAB CCCNc1ncc(CNCCN2CCOCC2)cn1 62718464 BCPWAARSTSJSMM-UHFFFAOYSA-N 279.388 0.720 0 40 CCAB Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)on1 36617591 RIZWZMDQAGWHAM-UHFFFAOYSA-N 273.296 0.735 0 40 CCAB O=C1CCCc2[nH]c(=O)c(C(=O)N3CCOCC3)cc21 29511270 OUYTWZDBFNWXJB-UHFFFAOYSA-N 276.292 0.366 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CC[C@@H]1NC(=O)NC1=O 12903754 FJDJOLPKPDGCRI-BBBLOLIVSA-N 267.329 0.670 0 40 CCAB CCN(CC)C(=O)Cn1cccc(C(=O)O)c1=O 38342464 UYOSQISEUBTHFT-UHFFFAOYSA-N 252.270 0.415 0 40 CCAB in-vitro O=C(O)CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21 19503925 FLIIRAIAYMHVAC-NSHDSACASA-N 274.276 0.722 0 40 CCAB biogenic O=C(O)Cn1cc(CNCCNCCO)c2ccccc21 62718622 DMLXYUMHXKGFSH-UHFFFAOYSA-N 291.351 0.397 0 40 CCAB CC[C@@H](OC)C(=O)NS(=O)(=O)c1ccc(OC)cc1 49460744 ZVRQKTFZGLFLLB-LLVKDONJSA-N 287.337 0.925 0 40 CCAB COc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ncnn21 13725192 NOIYGRALPPEKDA-VIFPVBQESA-N 287.279 0.809 0 40 CCAB CCCNC(=O)CN(C)C[C@@H](O)COc1ccccc1 14200948 GFUPIOIICKUCIH-CYBMUJFWSA-N 280.368 0.884 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)NC1=NCCS1 6653935 DCCSVKHJOSZIQQ-UHFFFAOYSA-N 288.332 0.685 0 40 CCAB COCCN(C(=O)c1ccc(C)c(OC)c1)[C@@H](C)C(N)=O 71879536 ZUCVVZSKZLFHDJ-NSHDSACASA-N 294.351 0.966 0 40 CCAB Cc1cc(NCCCN2CCOCC2)c2nncn2n1 19933220 LEAUXUOZYSSEEN-UHFFFAOYSA-N 276.344 0.567 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)[C@H](C)SC)CC1 70006450 MSWQLMSKLCKFAP-QWRGUYRKSA-N 260.403 0.653 0 40 CCAB CC(C)NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21 17058660 POQSAEQEJADICE-UHFFFAOYSA-N 290.323 0.679 0 40 CCAB O=C(O)CCNC1CCN(C[C@@H]2CCCO2)CC1 69592402 FWKQVPXQHAVUFN-LBPRGKRZSA-N 256.346 0.694 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2ccoc2C)CC1 69739784 XMMVQSYJJQOYGV-CYBMUJFWSA-N 296.367 0.743 0 40 CCAB COc1ccc(Nc2cc(=O)n(C)c(=O)n2C)cc1 8661046 SXZPNEJFLIQKNC-UHFFFAOYSA-N 261.281 0.836 0 40 CCAB CCc1ccc(-c2nnc3[nH]c(=O)n(C)c(=O)c3n2)cc1 18219263 KBSPANOLHJZNBQ-UHFFFAOYSA-N 283.291 0.641 0 40 CCAB Cn1nc(C(=O)NCCn2ccnc2)c2ccccc2c1=O 70752519 SQJBPMPDXOGJMI-UHFFFAOYSA-N 297.318 0.560 0 40 CCAB O=C(N[C@@H]1C[C@H]2CC[C@H]1O2)N[C@@H]1C[C@H]2CC[C@H]1O2 110681656 LUWSNOGKMFSLJD-PAUJSFGCSA-N 252.314 0.925 0 40 CCAB CC[C@H]1CN(S(=O)(=O)N2CCCCC2)CCO1 89949267 FCQXUPCKIITVNW-NSHDSACASA-N 262.375 0.828 0 40 CCAB CC(C)(C)OC(=O)NC1CCN(CC(N)=O)CC1 30822989 BGDBXWZLUWZLLU-UHFFFAOYSA-N 257.334 0.461 0 40 CCAB O=C1CO[C@]2(CNCCOC2)CN1c1cccc(F)c1 306127259 FTKTVZFCPUVMPR-CQSZACIVSA-N 280.299 0.548 0 40 CCAB O=C(CN1CCCC1=O)NCCc1ccc2c(c1)OCO2 39981779 GWNJMVPQUBUIOH-UHFFFAOYSA-N 290.319 0.696 0 40 CCAB CN(C)C(=O)CNC(=O)Cn1cc(-c2ccccc2)cn1 227165376 MRGANEGUBBJTJQ-UHFFFAOYSA-N 286.335 0.755 0 40 CCAB O=C(CCc1ccccc1)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85469086 RMQKWXWPNJWPNF-BFHYXJOUSA-N 263.337 0.867 0 40 CCAB CN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CNC[C@H]21 514289242 GPEAGOWFJCWGTF-HIFRSBDPSA-N 298.346 0.892 0 40 CCAB biogenic,in-vitro COc1ccc(C)cc1N1CC[C@@H](CN)S1(=O)=O 222544670 YGLZWDZSJHKSSO-JTQLQIEISA-N 270.354 0.871 0 40 CCAB CN(C)C[C@@H]1CSCCCN1C(=O)c1cn(C)nn1 90700167 UZKSDWJSQXWADU-SNVBAGLBSA-N 283.401 0.324 0 40 CCAB O=C(O)c1cn(-c2nccnc2N2CCCC2)cn1 96517381 CAYVZTHCMDDZJE-UHFFFAOYSA-N 259.269 0.961 0 40 CCAB CCOC[C@H]1CN(S(=O)(=O)C2CC2)Cc2nn(C)cc21 96060411 IVOUZFIJVWWPMD-SNVBAGLBSA-N 299.396 0.848 0 40 CCAB Cn1cc(N2C[C@H](C(=O)Nc3ccncc3)CC2=O)cn1 96192287 GOYNASXHXPPSHP-SNVBAGLBSA-N 285.307 0.807 0 40 CCAB Cc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c(O)c1 257342547 ZPEFXKTVMRZBJF-CKYFFXLPSA-N 251.282 0.315 0 40 CCAB CN1CCN(Cc2ccccc2F)C[C@H](C(N)=O)C1 257287401 PPUSPPBHUYZNIC-GFCCVEGCSA-N 265.332 0.675 0 40 CCAB CNc1nccnc1C[C@@H]1CCCN(C(=O)CCN)C1 257279913 OIRFCXQENZAODC-NSHDSACASA-N 277.372 0.648 0 40 CCAB Cc1cc(C)n(-c2ccc(C(=O)N3CC(C(N)=O)C3)cn2)n1 257233760 GQPUGTJGTCRMMS-UHFFFAOYSA-N 299.334 0.441 0 40 CCAB O=C(Cc1ccsc1)NCC1(O)CCOCC1 91438326 WFGXXUWLNNIMJC-UHFFFAOYSA-N 255.339 0.948 0 40 CCAB CCCN(Cc1ccncc1C)[C@@H]1COC[C@@H](O)[C@H]1O 585290887 IODOUOVYXNEBNA-KFWWJZLASA-N 280.368 0.723 0 40 CCAB Cc1oncc1C(=O)NC[C@@]1(OCCO)CCSC1 1565522279 XBIBCIPBWLOUGA-LBPRGKRZSA-N 286.353 0.597 0 40 CCAB CCOCCN1CCN(C(=O)c2cc(C)n(C)n2)C[C@@H]1C 89986983 XOYIASPAVLCDRK-ZDUSSCGKSA-N 294.399 0.911 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)C[C@H]2CCCO2)CCO1 91292646 UGULXMJXKQCZTL-ZJUUUORDSA-N 257.286 0.258 0 40 CCAB CC[C@](C)(NC(=O)C[C@H](C)C(=O)OC)C(=O)OC 79110701 YZQVGZQFAWRVOI-UFBFGSQYSA-N 259.302 0.644 0 40 CCAB CN(C)S(=O)(=O)CCCN1CCc2c(ncn2C)C1 89761507 UZYWOSLKWBYQPV-UHFFFAOYSA-N 286.401 0.060 0 40 CCAB CCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)CNC(=O)C1 606301449 VABDGJWVVVNQKF-LBPRGKRZSA-N 272.301 0.333 0 40 CCAB CC(=O)N(C)[C@H]1CCOC2(CCN(C3COC3)CC2)C1 1615159281 VDUNWPGNMADHFD-ZDUSSCGKSA-N 282.384 0.877 0 40 CCAB CCOC(=O)[C@@H]1[C@@H](CCCCO)CC(=O)C[C@@]1(C)C(N)=O 5004269 NZNQCKYUHRBTAI-ITDIGPHOSA-N 299.367 0.799 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc(C(=O)OC)cc1 5251254 PNSKBAOMUYGWQK-UHFFFAOYSA-N 280.280 0.174 0 40 CCAB COCC(=O)Nc1ccccc1C(=O)Nn1cnnc1 14406020 IBOUIXFNRDSNNP-UHFFFAOYSA-N 275.268 0.247 0 40 CCAB O=C(/C=C\c1ccc(Cl)cc1)NC[C@@H](O)CO 16980312 CJBXEOMUTIFZMI-ZTYXWKCZSA-N 255.701 0.823 0 40 CCAB Cn1c(=O)c2[nH]c([C@@H](O)c3ccccc3)nc2n(C)c1=O 17299799 QAMPCORZUWSJPC-JTQLQIEISA-N 286.291 0.042 0 40 CCAB CCc1ncnc(O[C@H]2CCN(S(C)(=O)=O)C2)c1F 253473205 SPLQCZUSNJOUNR-QMMMGPOBSA-N 289.332 0.591 0 40 CCAB COc1cccc(CNC(=O)[C@@H](C)NC(C)=O)c1 27459167 ZIMHCCOQKZADPH-SECBINFHSA-N 250.298 0.836 0 40 CCAB C[C@@H](NC(=O)CN(C)S(C)(=O)=O)c1ccccn1 40505135 BPWRBSIPDFRUHA-SECBINFHSA-N 271.342 0.150 0 40 CCAB Cc1cc(N2CCN([C@H](C)C(=O)O)CC2)nc(C)n1 51659130 PMHDQJWMAVRLHK-SNVBAGLBSA-N 264.329 0.689 0 40 CCAB CC[C@H](C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 491066 XTVCCEKQOMHQJX-PEKFWTHZSA-N 251.282 0.652 0 40 CCAB CCOC(=O)[C@H]1CC1(C(=O)OCC)C(=O)OCC 1563672 ZQGANJPKLOBZQD-MRVPVSSYSA-N 258.270 0.682 0 40 CCAB CCN(CC)C(=O)Cn1ccc(NC(C)=O)nc1=O 1659930 HOZGMZJNFIMUSH-UHFFFAOYSA-N 266.301 0.070 0 40 CCAB CC(=O)Nc1nc(C(=O)N2CCC[C@H](C(N)=O)C2)cs1 78947286 RGFRPBJJLCDJQH-QMMMGPOBSA-N 296.352 0.439 0 40 CCAB O=S1(=O)CC[C@H](Sc2ncnc3nc[nH]c23)C1 6161145 WRLVBDJHBCGQAZ-LURJTMIESA-N 270.339 0.632 0 40 CCAB CN(C)c1ncnc2c1CN(C[C@@H]1CCOC1)CC2 97202575 GUZLFPLFCVNCFD-NSHDSACASA-N 262.357 0.937 0 40 CCAB O=C(O)COc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 8732551 ZOQSQCBXMXABHM-QMMMGPOBSA-N 279.248 0.588 0 40 CCAB CN(C)c1nc(N)nc(Cn2cnc3ccccc3c2=O)n1 12414067 FAIMCAQQNHKXCW-UHFFFAOYSA-N 297.322 0.278 0 40 CCAB C[C@H]1OCC[C@@H]1[S@](=O)CC(=O)NCc1ccco1 110693035 FQXFYNSKGRWLJH-TUFKUPSJSA-N 271.338 0.822 0 40 CCAB CC(C)NC(=O)CN(C)[C@@H](C)c1nc(N)nc(N(C)C)n1 27365448 GFDPOOWQEXNCGN-VIFPVBQESA-N 295.391 0.037 0 40 CCAB CN(C)c1ncccc1CNC(=O)[C@H]1CCC(=O)NC1 48228878 RKHGZQXOARMWAB-NSHDSACASA-N 276.340 0.290 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2cccnc2-n2cccn2)N1 48273139 FRLOBRGSVFWMKM-NSHDSACASA-N 285.307 0.162 0 40 CCAB O=C(Cn1cccn1)N1CCC(CN2CCOCC2)CC1 48265536 AONJSFPSGZQKAP-UHFFFAOYSA-N 292.383 0.454 0 40 CCAB Cc1ccc(N2C[C@H](C(=O)NCCCO)CC2=O)cc1 59417677 ADSIKWNOBOKJGJ-GFCCVEGCSA-N 276.336 0.847 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(Cc3ccccc3)[C@H]2C1 2343880 BYAGIGIRJJKMRN-QWRGUYRKSA-N 282.390 0.542 0 40 CCAB Cc1ccc([C@@H](CC(=O)O)NCCC(N)=O)cc1 2656206 YETYCMUBLFTELS-LLVKDONJSA-N 250.298 0.976 0 40 CCAB CC(=O)Nc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1 2639453 CRONGAYYPDMXQW-UHFFFAOYSA-N 286.291 0.991 0 40 CCAB O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCc2ccc(O)cc2C1 48575554 NZMOZZPFZIORLS-NEPJUHHUSA-N 262.265 0.942 0 40 CCAB C[C@H]1CN(C(=O)[C@H](C)Sc2nnnn2C)C[C@@H](C)O1 12984140 BGZXCIYWFOXEHZ-YIZRAAEISA-N 285.373 0.327 0 40 CCAB C[C@@H](NC(=O)c1ccc[nH]c1=O)C(=O)N1CCCC1 63866033 XIGQTFPAPUQSCY-SECBINFHSA-N 263.297 0.116 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NC1CCC(O)CC1 65433938 HXBMFTWABKLZQE-UNXYVOJBSA-N 266.345 0.874 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2n[nH]c(N)n2)C1 6382729 VPOGGJSYKJIIQK-HTQZYQBOSA-N 269.374 0.984 0 40 CCAB CN1CCC2(CC1)NC(=O)N(CN1CCCCCC1)C2=O 14248611 QVNCHUYDQBNJKR-UHFFFAOYSA-N 294.399 0.836 0 40 CCAB Cc1ccnc(NS(=O)(=O)c2cnn(C)c2C)n1 16991186 XKMCHPAZXQLRHU-UHFFFAOYSA-N 267.314 0.628 0 40 CCAB NC(=O)CN(CC(N)=O)Cc1csc2ccccc12 69350845 IYVHPKQRPNBNGF-UHFFFAOYSA-N 277.349 0.674 0 40 CCAB CCOc1ncccc1C(=O)NCC[S@](C)=O 69655767 ZTESTIJPSOWSDI-QGZVFWFLSA-N 256.327 0.589 0 40 CCAB Cc1cc(=O)oc(C)c1C(=O)NCCN1CCOCC1 19809078 QLRMEVGNRCUYHU-UHFFFAOYSA-N 280.324 0.319 0 40 CCAB CCN1CCN([C@@H]2CCN(CC(=O)OC(C)C)C2)CC1 84789315 FUDVWGIRVCGNDT-CQSZACIVSA-N 283.416 0.650 0 40 CCAB O=C1CSCN1CC(=O)N1CCC[C@H](c2ccn[nH]2)C1 72282777 AVYJSPXLOWOSTM-JTQLQIEISA-N 294.380 0.649 0 40 CCAB CS(=O)(=O)NCc1nc(-c2ccccn2)no1 72274895 FEACPFAHSPBZHO-UHFFFAOYSA-N 254.271 0.181 0 40 CCAB Cn1ncc(N2CCC[C@@H](c3nc[nH]n3)C2)c(Cl)c1=O 75094403 FGSZAGASZATEJO-MRVPVSSYSA-N 294.746 0.936 0 40 CCAB C[C@H]1CCCCN1C[C@H](O)CN1CCCNCC1 64876061 SUSQXUZYWOAAPZ-UONOGXRCSA-N 255.406 0.517 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@@H](c2cnccn2)C1 72357172 ZNAOXBLAQYLTPD-SNVBAGLBSA-N 270.358 0.462 0 40 CCAB COc1ccc([C@H]2[C@@H](CO)[C@@H]2S(C)(=O)=O)cc1 218074824 FMSYCNRTEWMSMN-WOPDTQHZSA-N 256.323 0.814 0 40 CCAB COC[C@@H]1CNCCN(C(=O)Cc2ccccc2)C1 72354456 NJLVKURSMGHUBH-CQSZACIVSA-N 262.353 0.924 0 40 CCAB C[C@@H]1c2cccn2CCN1C(=O)C1=NN(C)C(=O)CC1 30798478 XSNDEUUINLRICY-SNVBAGLBSA-N 274.324 1.000 0 40 CCAB CCCS(=O)(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 74862696 GWIBFQREEKFXDN-SECBINFHSA-N 262.375 0.715 0 40 CCAB Cc1c[nH]nc1[C@@H]1CCN(C(=O)CN2CCOCC2)C1 72385594 HLCUXTGXEUWLTR-GFCCVEGCSA-N 278.356 0.366 0 40 CCAB CC(=O)N1CCC(n2nnc3ccccc3c2=O)CC1 72347161 DBRZVEJTOJVNFJ-UHFFFAOYSA-N 272.308 0.975 0 40 CCAB O=c1c2ncccc2ncn1C[C@H]1CCCN(CCO)C1 32540704 JLPLDGDCPPLTRQ-LBPRGKRZSA-N 288.351 0.496 0 40 CCAB CC(C)C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 72395198 QNZFWKFYRPNBOZ-JTQLQIEISA-N 278.356 0.808 0 40 CCAB CN1C[C@H](C(=O)N[C@@H]2CCCc3c2cnn3C)CC1=O 47491169 AOYYPXHGNWWWNR-MWLCHTKSSA-N 276.340 0.392 0 40 CCAB CCCCN1C(=O)C(=O)N(Cc2nnnn2CCC)C1=O 40464863 YNCSHXBBIZTIPE-UHFFFAOYSA-N 294.315 0.174 0 40 CCAB Cc1ccc(CN(CC(=O)N(C)C)S(C)(=O)=O)cc1 225778344 DOOUWTARTOPFKB-UHFFFAOYSA-N 284.381 0.845 0 40 CCAB Cc1nc(CN2C(=O)CO[C@@H]3CNC[C@H]32)cs1 96081619 XJFDHSHHTBHBRS-NXEZZACHSA-N 253.327 0.151 0 40 CCAB COC(=O)CCN1CCN(Cc2cn(C)nc2C)[C@@H](C)C1 97100191 APGUSTBWMOFPIM-LBPRGKRZSA-N 294.399 0.798 0 40 CCAB O=C([C@H]1C[C@@]12C(=O)Nc1ccccc12)N1CCC(O)CC1 96243403 MFAFZUOQAPAEMQ-WBMJQRKESA-N 286.331 0.880 0 40 CCAB COc1ccc(C[C@H](C)NC(C)=O)cc1S(N)(=O)=O 98177427 KDHJIWMGQFZAOV-QMMMGPOBSA-N 286.353 0.410 0 40 CCAB C[C@H]1CC[C@H](C(=O)NCCc2nnc3n2CCCC3)O1 97101046 LHZMGFZVPAWWOZ-WDEREUQCSA-N 278.356 0.841 0 40 CCAB CC(=O)N1Cc2ccnn2[C@@H](C(=O)NCc2ccco2)C1 247971576 YRVCUXRUEJGXNF-CYBMUJFWSA-N 288.307 0.696 0 40 CCAB O=C(Cn1cccn1)N1CCC[C@H](c2ccnc(O)n2)C1 257247281 IYHFLHGQSUFCKV-NSHDSACASA-N 287.323 0.785 0 40 CCAB CCN(CC)CCNC(=O)[C@@]1(C)CN(C(C)=O)CCO1 257324175 WNNOFRKQDCWBHU-CQSZACIVSA-N 285.388 0.082 0 40 CCAB COCCN1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 257221586 DPTBTOFGVSSHIQ-CHWSQXEVSA-N 255.289 0.896 0 40 CCAB CNS(=O)(=O)C1CCN(c2nc(C(C)C)no2)CC1 571539776 FQBRJNARFHVZKQ-UHFFFAOYSA-N 288.373 0.711 0 40 CCAB O=C(CCN1C(=O)CCC1=O)NCCSC(F)(F)F 48334023 FYXSXOWGASLRAP-UHFFFAOYSA-N 298.286 0.895 0 40 CCAB C=CC(=O)NCc1ccccc1S(=O)(=O)NC 80624922 UWFGRQMLRRYJGX-UHFFFAOYSA-N 254.311 0.397 0 40 CCAB O=S(=O)(N1CCCC1)N1CCn2nc3c(c2C1)CCC3 245026569 NAPCWBSNHHTPHX-UHFFFAOYSA-N 296.396 0.528 0 40 CCAB CC(C)=CC(=O)N1CCC(N2CC(=O)N(C)C2=O)CC1 669390323 SMPMXXYBYVXMTH-UHFFFAOYSA-N 279.340 0.838 0 40 CCAB CCNC(=O)c1ccc(N2CCN(C)CC2)c(N)c1 213302270 XYDPUFWNYXCAMY-UHFFFAOYSA-N 262.357 0.770 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)c1ccc(N(C)C)cc1F 1548448253 WQXAHLVBSDSAFF-QWHCGFSZSA-N 281.331 0.608 0 40 CCAB O=C(Nc1cccnc1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 5020666 WKVLWXBEDYOYLD-YTWAJWBKSA-N 260.249 0.674 0 40 CCAB CC1(C)OC[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@@H](O)CO)O1 14586352 UISOMPJTKIBFPF-JLIMGVALSA-N 262.302 0.011 0 40 CCAB Cn1cnc(CN2C[C@H]3CC[C@@H](N=c4cncc[nH]4)[C@H]3C2)c1 2037846630 URVVVISGRFINRR-VHDGCEQUSA-N 298.394 0.955 0 40 CCAB O=C([C@H]1CCCO1)N1CCC2(CC1)CNCCO2 96049029 LMNPDDGGXGAXCZ-LLVKDONJSA-N 254.330 0.146 0 40 CCAB COCCN1[C@H]2CC[C@H]1CN(C(=O)CC1(O)CCC1)C2 1029301495 SKENYMALFLLORN-STQMWFEESA-N 282.384 0.613 0 40 CCAB CN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)CCc1cncnc1 1565545195 ZDZLGLFBYNQGNM-RYUDHWBXSA-N 274.324 0.241 0 40 CCAB CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC 10386179 VFAWTRPZFNFMOK-UHFFFAOYSA-N 251.290 0.265 0 40 CCAB COc1ccc(CCNC(=O)N2C[C@H]3C[C@H]2C(=O)O3)cc1 101453405 AIPSIUYVRHZSLF-OLZOCXBDSA-N 290.319 0.947 0 40 CCAB CCCCNC(=O)c1c(O)nc2sccn2c1=O 16689983 SDKUFXWDIPOCIY-UHFFFAOYSA-N 267.310 0.992 0 40 CCAB C[C@H]1Cc2ccccc2N1C(=O)Cn1ccc(=O)[nH]c1=O 25470239 DWXLJOSLPHRNGG-JTQLQIEISA-N 285.303 0.514 0 40 CCAB COC(=O)Cc1cc(O)n2nc3ncccc3c2n1 10493903 HZMRPKFQWWAOMX-UHFFFAOYSA-N 258.237 0.699 0 40 CCAB NCCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100115745 BVTADYQMHZDYIP-QWRGUYRKSA-N 261.325 0.143 0 40 CCAB C[C@@H]1CN(C(=O)CNC(=O)Cc2ccccc2)[C@H](C)CO1 40499033 SZIBGCVJPVBUJC-CHWSQXEVSA-N 290.363 0.981 0 40 CCAB c1cnc(N2CCN(c3ncnc4[nH]cnc34)CC2)nc1 20867862 HCGWOUNUNZPMMV-UHFFFAOYSA-N 282.311 0.470 0 40 CCAB CC(C)(CNC(=O)COCc1ccccc1)C(N)=O 71793073 YMGASHCPYNWHRI-UHFFFAOYSA-N 264.325 0.831 0 40 CCAB CCCCCNC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 2741342 QQGWDZUOHHCMMG-RCWTZXSCSA-N 253.298 0.947 0 40 CCAB CC[C@@H](C)NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 12456720 DIAWPFNZTSKLBZ-SNVBAGLBSA-N 289.335 0.995 0 40 CCAB O=C(O)[C@@H]1Cc2cc3c(cc2[C@@H](O)[C@H]1CO)OCO3 4777627 LVPGPUWXJZOKGE-VDDIYKPWSA-N 266.249 0.314 0 40 CCAB O=S(=O)(O)CCc1cccc[n+]1CC[n+]1ccccc1 4832789 ZEGXEWYCNWNTQB-UHFFFAOYSA-O 294.376 0.392 0 40 CCAB CCCCC(=O)N1CCNC(=O)[C@H]1CC(=O)OC 25028453 FSXJOGCXHHPVJD-SECBINFHSA-N 256.302 0.067 0 40 CCAB Cn1cc([C@H]2CCCN2C[C@@H](O)CN2CCOCC2)cn1 106867215 ZGAGGOGYXGQUKD-LSDHHAIUSA-N 294.399 0.250 0 40 CCAB Nc1nccnc1C(=O)NCc1ccnc(N2CCCC2)c1 26000869 RUIOBHDOGYVHQG-UHFFFAOYSA-N 298.350 0.984 0 40 CCAB CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N1O[C@@]13C(=O)O2 104289402 IBWARBOFSUICEE-NLKGNDMESA-N 259.283 0.005 0 40 CCAB CC1CCN(S(=O)(=O)N[C@@H](C)Cn2cccn2)CC1 44917571 DIQDCYZQRCMLOU-LBPRGKRZSA-N 286.401 0.838 0 40 CCAB CC(C)Oc1ccc(CNC(=O)[C@H]2CC(=O)N(C)C2)cn1 44953832 LCCMPVPXPRCKQZ-LBPRGKRZSA-N 291.351 0.963 0 40 CCAB CC(=O)NCCNC(=O)c1ccc(C(=O)O)cc1 36746656 VROBCJLZCAUKNP-UHFFFAOYSA-N 250.254 0.251 0 40 CCAB CC(C)CN1C[C@H](C(=O)NCCCn2cccn2)CC1=O 45901201 IYTZAAZJGBRJMO-CYBMUJFWSA-N 292.383 0.894 0 40 CCAB Cc1ccsc1CNCCNC(=O)c1nonc1N 8723266 BPKYDBIVZXRGRH-UHFFFAOYSA-N 281.341 0.541 0 40 CCAB Cc1cc(C(=O)N2CCC(NS(C)(=O)=O)CC2)no1 65453085 ICZCNULGVCUDLS-UHFFFAOYSA-N 287.341 0.137 0 40 CCAB COC(=O)[C@@](O)(NC(=O)c1ccco1)C(F)(F)F 4785700 INVLDUQKLFUXBX-QMMMGPOBSA-N 267.159 0.433 0 40 CCAB CC(=O)OC[C@@H]1OC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4758421 LLPWGHLVUPBSLP-WOPDTQHZSA-N 272.253 0.325 0 40 CCAB biogenic,in-vitro COC(=O)CS(=O)(=O)c1ccc(OC)c(OC)c1 67172623 ORVXLKFAKOZIAN-UHFFFAOYSA-N 274.294 0.651 0 40 CCAB CNC(=O)CCNC(=O)[C@H]1CCCN(C(=O)C(C)C)C1 69434651 MBSKTUHLDJZNJW-NSHDSACASA-N 283.372 0.133 0 40 CCAB CNC(=O)[C@H]1CN(Cc2noc(CC(C)C)n2)CCO1 97082062 UMPGLHQHSXUVNY-SNVBAGLBSA-N 282.344 0.215 0 40 CCAB COC[C@H](O)CNc1nc(N(C)C)cc(C(F)(F)F)n1 72287537 BKQGHBAKUSZKPV-SSDOTTSWSA-N 294.277 0.981 0 40 CCAB COC(=O)c1cccc(C(=O)N[C@H]2CCC(=O)N(C)C2)n1 72291517 HCKRQLPVSAHWDD-VIFPVBQESA-N 291.307 0.219 0 40 CCAB O=C(N[C@@H]1CCOc2ccccc21)[C@H]1COCCN1 88358879 OKXXBHLFJMQAPC-VXGBXAGGSA-N 262.309 0.615 0 40 CCAB CO[C@H](C(=O)N1CCOC[C@@H]1C(=O)O)c1ccccc1 88373720 ZGFFKXHHTYMTPD-NEPJUHHUSA-N 279.292 0.686 0 40 CCAB COC(=O)CN(C)c1nc(C)nc(-n2cccn2)c1C 95997001 KGNMMNSIQNULMQ-UHFFFAOYSA-N 275.312 0.888 0 40 CCAB O=C(O)COc1cccc(CNCCCNCCO)c1 62718597 KIOWOELEHQYXPV-UHFFFAOYSA-N 282.340 0.212 0 40 CCAB Cn1cc(C(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)cn1 72368529 MZLSKFDXHJBGFM-LBPRGKRZSA-N 290.367 0.895 0 40 CCAB CCO/C(C=C(C(=O)OC)C(=O)OC)=C\N(C)C 33707366 KYJAOTPWBHVQJP-HJWRWDBZSA-N 257.286 0.698 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C1(CN)CN 218083192 BITOPZIZDMDYRD-CHWSQXEVSA-N 298.408 0.500 0 40 CCAB O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CCn1cncn1 261588713 KHQBXIZPAPAXHU-WOPDTQHZSA-N 264.329 0.996 0 40 CCAB N[C@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218003676 AGLJVKUFPAMEFM-PSASIEDQSA-N 275.713 0.668 0 40 CCAB O=S(=O)(c1ccccc1)N1C[C@@H]2CCN[C@@H]2C1 36284742 GJIZLXANEHRFCR-CMPLNLGQSA-N 252.339 0.669 0 40 CCAB O=C(NC1CCOCC1)C1CCN(c2ncccn2)CC1 79024264 VKAPOULENFDKHR-UHFFFAOYSA-N 290.367 0.988 0 40 CCAB NC(=O)[C@H]1CC(=O)N(c2ccccc2N2CCOCC2)C1 45958072 LYPBYMIGMZLWKD-NSHDSACASA-N 289.335 0.361 0 40 CCAB CC(C)(C)OC(=O)N1CC(n2cc(C(=O)O)nn2)C1 86194169 BNDXKXWDWFSUSI-UHFFFAOYSA-N 268.273 0.768 0 40 CCAB CNC(=S)Nc1nc(OC)cc(N2CCOCC2)n1 225877766 BOSDLCWHHDBUAR-UHFFFAOYSA-N 283.357 0.238 0 40 CCAB O=C(NCCc1n[nH]c(=O)[nH]1)c1ccc(Cl)cn1 96449948 CJJPIKJICYMEHF-UHFFFAOYSA-N 267.676 0.119 0 40 CCAB CS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1 96094445 VIFOFQYKLUNWBE-VHSXEESVSA-N 286.378 0.887 0 40 CCAB CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1ccc(C)nn1 96184873 CUSWFCCRQLDEPH-NWDGAFQWSA-N 296.396 0.788 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCc3n[nH]c(=O)cc3C2)no1 238874052 NPIFUQLMKHDKEZ-SECBINFHSA-N 274.280 0.354 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1C(=O)[C@]1(C)CCCO1 95449503 XIKMUTDQHATEPE-MFKMUULPSA-N 254.330 0.635 0 40 CCAB C[C@](O)(C(=O)N[C@H]1CCN(CC(F)F)C1)C1CC1 333097125 BXBMRWJIHFIKOT-JOYOIKCWSA-N 262.300 0.603 0 40 CCAB Cn1cc(CN2CCC[C@]3(CCN3S(C)(=O)=O)C2)cn1 96239472 XSPBOYJIIRCKSS-ZDUSSCGKSA-N 298.412 0.420 0 40 CCAB O=C1CO[C@H]2CN(Cc3c[nH]nc3-c3ccccc3)C[C@@H]2N1 257223271 DWPLZGQTTOOWRP-KBPBESRZSA-N 298.346 0.776 0 40 CCAB Cc1cnn(C)c1CNCCCN1CCOCC1 256054509 WPTVVMHWTIFCEJ-UHFFFAOYSA-N 252.362 0.540 0 40 CCAB CO[C@H]1CN(Cc2cncn2C)C[C@@]12CCCO2 257321906 WDUGIRQXZGUOHR-STQMWFEESA-N 251.330 0.800 0 40 CCAB CN1CCO[C@H](CNCc2nc3ccccc3n2C)C1 65614992 KODBFLDBNSNPJU-GFCCVEGCSA-N 274.368 0.994 0 40 CCAB CC(=O)N[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)C(C)C 15498096 RNUFNHDBDGYZHS-GFCCVEGCSA-N 277.324 0.885 0 40 CCAB C[C@@H](O)CNC(=O)NCCc1ccc2c(c1)OCO2 47673661 OKDGELNHZWKBDQ-SECBINFHSA-N 266.297 0.638 0 40 CCAB CCc1ncnc(N2CC[C@@](F)(C(N)=O)C2)c1F 1888834156 UZQHOZRQVLHDJO-NSHDSACASA-N 256.256 0.582 0 40 CCAB COCC(=O)N1CC[C@@H](Oc2ccc(C)nn2)C1 225422494 XRKZTKIBEKBSDC-SNVBAGLBSA-N 251.286 0.411 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NC(=S)Nc2ccccc2)C1 5672460 DUQSANORCQADLA-NXEZZACHSA-N 286.378 0.131 0 40 CCAB O=C1C[C@H]2[C@H]1[C@@H]1C=C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 5411826 SKOGYCZZFPFRIW-NMKXLXIOSA-N 295.298 0.672 0 40 CCAB O=C(c1ccncc1)N1CCC2(CCNC2=O)CC1 96157715 GDHPLHDGVYGXOU-UHFFFAOYSA-N 259.309 0.824 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)c3csnn3)CC[C@@H]2C1 1565549083 PDRHIFOLUDTOAQ-MWLCHTKSSA-N 282.369 0.331 0 40 CCAB CCN1C(=O)/C(=C\c2cc(C)n(C)n2)NC1=S 101648233 RSFXMXSUOPHBHQ-RMKNXTFCSA-N 250.327 0.806 0 40 CCAB C[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccccn1 32768507 ZPIGXTWUSXNYQH-UWVGGRQHSA-N 268.338 0.694 0 40 CCAB CCn1nc(C)c(S(=O)(=O)N2CCNCC2)c1C 12396135 DMJJEXWUKQILOC-UHFFFAOYSA-N 272.374 0.114 0 40 CCAB CC(C)(CO)NC(=O)c1nc(-c2cccnc2)no1 12388959 XWSVQHQZGMKULS-UHFFFAOYSA-N 262.269 0.632 0 40 CCAB NC(=O)OCCNC(=O)Cc1ccc(F)c(F)c1 97085129 BGRPNMMXCOIGRN-UHFFFAOYSA-N 258.224 0.719 0 40 CCAB C[C@@H](NC(=O)c1cnn(C)c1-n1cccc1)C(=O)O 37434451 XWCUBTCAVVTDMF-MRVPVSSYSA-N 262.269 0.414 0 40 CCAB CC(C)[C@@H](Nc1ncccn1)C(=O)N1CCOCC1 95421439 KJYLNNGKBWQXKN-LLVKDONJSA-N 264.329 0.772 0 40 CCAB CC[C@@H](OC1CCCCC1)C(=O)NCCc1n[nH]c(=O)[nH]1 95415544 VYDHDVOVDNMVPD-LLVKDONJSA-N 296.371 0.885 0 40 CCAB CN(C)C(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)N(C)C 104185472 BNQJAUKWYOQXJB-FIQHERPVSA-N 250.342 0.991 0 40 CCAB CN(CC(=O)NCCC1=CCCCC1)S(C)(=O)=O 22606400 HAVCDAURKDZNHJ-UHFFFAOYSA-N 274.386 0.885 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)[C@H]1CCCN(C(N)=O)C1 25303889 WAUQQTLEZGUKSD-NSHDSACASA-N 279.344 0.169 0 40 CCAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926325 BMGKEUMSMIKTFE-ZJUUUORDSA-N 298.339 0.644 0 40 CCAB COc1cccc(OCC(=O)N2CCS(=O)CC2)c1 108275407 XTMHWIGWOPMYSV-UHFFFAOYSA-N 283.349 0.665 0 40 CCAB CN(C)c1ncccc1CNC(=O)[C@H]1CCC(=O)N1 48260957 ODLKFNLXWRJCSX-SNVBAGLBSA-N 262.313 0.042 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 100837120 ZIXZUJGRFYPACJ-GRZGAGJTSA-N 279.292 0.032 0 40 CCAB CCONC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 44891591 XJTIDUGNRFVKDH-RKDXNWHRSA-N 252.270 0.005 0 40 CCAB COc1c(CNCCNC(=O)C2CC2)c(C)nn1C 58406844 DSVIVCMTQJFASG-UHFFFAOYSA-N 266.345 0.353 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1C(=O)O 72325510 GNNXTEKEKHRWDT-NSHDSACASA-N 276.292 0.404 0 40 CCAB biogenic NC(=O)c1ccccc1NCC(=O)N1CCOCC1 10771066 GLPWOTKUPZXSKH-UHFFFAOYSA-N 263.297 0.056 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCO[C@@H](c2ccc(F)cc2)C1 29538344 AFEWRKIDZHYKSU-JOYOIKCWSA-N 295.314 0.782 0 40 CCAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@H]12 3872561 HGGAKXAHAYOLDJ-UEZPWLPBSA-N 285.321 0.374 0 40 CCAB C[C@@H](N)[C@@H]1CCCCN1C(=O)CN1CCCC1=O 63192609 FFENJFJYFRPEJN-MNOVXSKESA-N 253.346 0.337 0 40 CCAB CN(C)CCCNC(=O)Cc1n[nH]c(=O)c2ccccc12 13625098 BPBWGSXFBLDNRH-UHFFFAOYSA-N 288.351 0.534 0 40 CCAB O=C(O)[C@@H]1COC(=O)[C@H]2Cc3ccccc3C(=O)N12 5033482 MDLQFWHVDVJMFD-ZJUUUORDSA-N 261.233 0.064 0 40 CCAB CN1CCO[C@H](CNCc2ccc(S(C)(=O)=O)cc2)C1 65615055 XATRNRGXTHDJMI-CYBMUJFWSA-N 298.408 0.510 0 40 CCAB Cc1ccc2c(c1)C[C@@]1(CN2C)C(=O)NC(=O)N(C)C1=O 9245064 ZMGIRVCMSQMNQZ-OAHLLOKOSA-N 287.319 0.682 0 40 CCAB biogenic Cc1cc(OCC(N)=O)c(C)cc1CN1CCOCC1 19797651 VWNKTGBEOOEPDC-UHFFFAOYSA-N 278.352 1.000 0 40 CCAB CCOC(=O)c1c[nH]c(NC[C@@H]2CCCO2)nc1=O 20636483 OLGRZWBEDTUWES-QMMMGPOBSA-N 267.285 0.538 0 40 CCAB NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1 19852839 AVPJLKZGMWXENP-UHFFFAOYSA-N 277.368 0.882 0 40 CCAB CC[C@H](CCO)NC(=O)Nc1cn(C)c(=O)cc1C 84733375 YZHUWBMYDAOGHL-SNVBAGLBSA-N 267.329 0.976 0 40 CCAB CNC(=O)[C@@H](C)Sc1nnnn1C[C@@H]1CCCO1 8261505 YXCYXOLIFNMKHA-SFYZADRCSA-N 271.346 0.079 0 40 CCAB O=C1CSCN1CC(=O)N1CCC[C@H](n2cccn2)C1 69418284 KWHPVTRJJWYCCG-NSHDSACASA-N 294.380 0.580 0 40 CCAB CCc1ncc2c(n1)CN(Cc1nnnn1C1CC1)CC2 69949015 JIDHXMWTYLEBCL-UHFFFAOYSA-N 285.355 0.919 0 40 CCAB C[C@H](O)CN1CCN(C(=O)C[C@@H]2CCCO2)CC1 69901873 KFWBTWDCEDQTSN-RYUDHWBXSA-N 256.346 0.081 0 40 CCAB CC[C@H](O)CCNS(=O)(=O)C[C@@H]1CCOC1 84733238 DHTUKULWKDSZIQ-ZJUUUORDSA-N 251.348 0.103 0 40 CCAB NC(=O)[C@H]1CCCCN1CC(=O)NCc1ccccc1F 8753835 ZGKNLMMIFFSPCS-CYBMUJFWSA-N 293.342 0.782 0 40 CCAB COc1ccc(CN(C)C(=O)[C@@H]2COCCN2)cc1F 88370064 QZQLUXPQBXPBCZ-LBPRGKRZSA-N 282.315 0.781 0 40 CCAB O=C(CNC[C@H]1CCCN1c1cccnn1)NCC1CC1 75128871 WFKHENKRDPNHOC-CYBMUJFWSA-N 289.383 0.561 0 40 CCAB CCCCc1nnc(NC(=O)[C@@H]2CNC(=O)N2)s1 89954891 MINVFSFZKQAZCT-LURJTMIESA-N 269.330 0.501 0 40 CCAB CCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O 4403306 MKFOCLXLRFQETN-LURQLKTLSA-N 270.416 0.282 0 40 CCAB Cc1ccc(C(=O)Nc2cnn(CC(=O)O)c2)n1C 38029825 GISUGDQJQHRCNV-UHFFFAOYSA-N 262.269 0.867 0 40 CCAB COC(=O)C[C@H](C)NC(=O)c1cnc2ccccn2c1=O 78394435 FSMLQIJSISNNQP-VIFPVBQESA-N 289.291 0.376 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CO 218537947 PPMBDLDMDCWVQA-UTUOFQBUSA-N 273.329 0.416 0 40 CCAB Cc1noc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 49239870 KWZSTDUDTRKYBT-VIFPVBQESA-N 274.346 0.364 0 40 CCAB CC(C)CCC[C@@H](C)N[C@@H]1CS(=O)(=O)C[C@@H]1O 40266977 FWFJBLFSYAHYQY-UTUOFQBUSA-N 263.403 0.949 0 40 CCAB Cc1nc2n(n1)C[C@@H](CC(=O)Nc1ccccn1)C(=O)N2 40386822 ZQEWBZGAZQUZTJ-SECBINFHSA-N 286.295 0.579 0 40 CCAB COCc1cc(=O)n2c(n1)SC[C@H]2CC(=O)O 85397262 OAYGKQQOJLYYBI-SSDOTTSWSA-N 256.283 0.511 0 40 CCAB CNC(=S)Nc1nc(C)cc(N2CCOCC2)n1 225880082 JSEUKNQFEBBSOB-UHFFFAOYSA-N 267.358 0.538 0 40 CCAB CC[C@H]1CN(Cc2ccccc2)CCN1S(N)(=O)=O 96428644 XWYCCCQRMVRGJG-ZDUSSCGKSA-N 283.397 0.786 0 40 CCAB CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)c3ccno3)C[C@H]21 96246288 VAXNWQPJEKRQMI-ZYHUDNBSSA-N 293.323 0.382 0 40 CCAB COCCN1CC[C@H]2CN(C(=O)C3CC=CC3)C[C@@H]2C1=O 96249046 ATUHLBHTOWYWNH-KBPBESRZSA-N 292.379 0.906 0 40 CCAB CN1CCN(S(=O)(=O)C2CC2)Cc2cccnc21 96060922 AOFZAFQTQSGZOS-UHFFFAOYSA-N 267.354 0.826 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)CN 242495762 GPUAUKVOCDONPK-IJLUTSLNSA-N 288.800 0.897 0 40 CCAB COC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2 245380386 XXSHSQUHWOLXHX-CYRTVHNOSA-N 293.319 0.120 0 40 CCAB COC(=O)[C@H]1CC(=O)N([C@@H](C)C(=O)OC(C)(C)C)C1 200758299 AFNCIWZDLRWNBZ-IUCAKERBSA-N 271.313 0.738 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)/C=C/c2ccccc2)CCO1 257252008 JTEWGJZQCCJXEZ-MVGZEHJDSA-N 274.320 0.803 0 40 CCAB CO[C@]1(CNC(=O)C(=O)Nc2cccnc2)CCSC1 96097717 UBLMCHPXGOAXFW-ZDUSSCGKSA-N 295.364 0.658 0 40 CCAB CCC(=O)NCCN1c2ccccc2N(C)S1(=O)=O 390827283 VYNNDXIXFHRVKO-UHFFFAOYSA-N 283.353 0.714 0 40 CCAB O=C(O)C[C@@H](NC(=O)[C@H]1COCCO1)c1ccccc1 36969631 LEWYUPPJTYXLDB-VXGBXAGGSA-N 279.292 0.734 0 40 CCAB CCOC(=O)NCCC(=O)N1CCO[C@H]2CCC[C@H]21 53384479 VWHSZYIVAJPOJX-MNOVXSKESA-N 270.329 0.903 0 40 CCAB CO[C@H](C(=O)NC[C@H]1CN(C)CCO1)c1ccccc1 106166363 KWJJGWWKLCUKSH-KBPBESRZSA-N 278.352 0.821 0 40 CCAB COCc1nc(CN2CCS(=O)(=O)C[C@@H]2C)cs1 75765437 APIICKQHRXNDFO-VIFPVBQESA-N 290.410 0.908 0 40 CCAB CCN(CC)S(=O)(=O)NCCc1cccnc1 40496175 XHMYMKBHDZHVRC-UHFFFAOYSA-N 257.359 0.800 0 40 CCAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@@H](O)CN1 40852569 DMNKNYOHMMJVFR-RISCZKNCSA-N 273.336 0.549 0 40 CCAB O=C(O)CS(=O)(=O)c1ccc2c(c1)OCCO2 5592218 QAESLJPTYFTEHU-UHFFFAOYSA-N 258.251 0.316 0 40 CCAB CC(C)(C)OC(=O)C(NCC(=O)O)C(=O)OC(C)(C)C 165402740 YPOPDWLICAWSKZ-UHFFFAOYSA-N 289.328 0.713 0 40 CCAB O=C1NCCN1C(=O)NC[C@@H](OCCO)c1cccs1 575620810 MHEKLCKKTZUKQX-SECBINFHSA-N 299.352 0.533 0 40 CCAB COCCNS(=O)(=O)c1ccc(CNC(C)=O)cc1 21870943 YKVCYZFSOXBLCG-UHFFFAOYSA-N 286.353 0.247 0 40 CCAB CC(C)CNC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1 5353433 ZQQNPVOPKIQNAQ-LLVKDONJSA-N 284.356 0.561 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccco1 32648513 GWOHVKMRDUUIFI-SNVBAGLBSA-N 272.326 0.320 0 40 CCAB O=c1[nH]c(CN2CCC[C@H]2CO)nc2ccccc12 50114237 HMLGMJKZCIBWOD-JTQLQIEISA-N 259.309 0.880 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)CCc2ccco2)CC1 40480847 WIBVRHRDSFYPQR-UHFFFAOYSA-N 286.353 0.316 0 40 CCAB CCOC(=O)C1=NN[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12 100875418 XIRJJCXWVDGAGY-UWVGGRQHSA-N 293.323 0.195 0 40 CCAB Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O 198826 JYLPPQVMEIEYRY-UHFFFAOYSA-N 271.276 0.938 0 40 CCAB CN1CCN(C(=O)CSc2nccn2C)CC1 31851202 NSMWVEOQYSKANJ-UHFFFAOYSA-N 254.359 0.286 0 40 CCAB Cc1nnc(CN2CCN(c3ccccn3)CC2)n1C 51214154 YIVSGIWGSXFXEJ-UHFFFAOYSA-N 272.356 0.841 0 40 CCAB C[C@@H](O)CNc1c(NCc2ccco2)c(=O)c1=O 101693989 MPFFWLKBUPYJIC-SSDOTTSWSA-N 250.254 0.280 0 40 CCAB O=C(Cn1cnc2ccccc2c1=O)NC(=O)c1ccc[nH]1 32809262 YQMZTRVUXNJHNY-UHFFFAOYSA-N 296.286 0.681 0 40 CCAB CCCc1c(C(=O)OCC)nnn1-c1nonc1N 62838 YCRDUIWBMYYNJZ-UHFFFAOYSA-N 266.261 0.362 0 40 CCAB CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C 119640 PHTIJJGIWBWFFI-UHFFFAOYSA-N 251.290 0.121 0 40 CCAB biogenic COC(=O)CN(C)C(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 467687 QDUAMVPKOPDHKU-KGLIPLIRSA-N 283.324 0.740 0 40 CCAB COc1ccc(CC(=O)NN2CCN(C)CC2)cc1 2741882 FSMOQJAQNQQQBX-UHFFFAOYSA-N 263.341 0.516 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1ccccc1 487524 BSRCJDLIPLXGAU-NSHDSACASA-N 291.307 0.582 0 40 CCAB biogenic CCOCCCNC(=O)c1nn(C)cc1C(=O)O 12357987 PZGSCESHCXZMAI-UHFFFAOYSA-N 255.274 0.275 0 40 CCAB CN(C)S(=O)(=O)N1CC(=O)Nc2ccccc21 61441638 UFULONKAMKKALL-UHFFFAOYSA-N 255.299 0.252 0 40 CCAB NS(=O)(=O)c1cccc2c(S(N)(=O)=O)cccc12 1690617 UGTLNJSCSSEXDI-UHFFFAOYSA-N 286.334 0.135 0 40 CCAB C[C@H](CNc1ncnc2[nH]cnc12)CN1CCOCC1 77995472 PQIBIHDEUIKNKJ-SNVBAGLBSA-N 276.344 0.733 0 40 CCAB C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@H]1N(C)C 78894805 DJMFIKGMBSDJGG-FRRDWIJNSA-N 270.373 0.591 0 40 CCAB CC(C)CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1 22409782 YGZWBZQLBWJQNO-UHFFFAOYSA-N 292.382 0.268 0 40 CCAB C[C@@H](NCCN(C)C)C(=O)Nc1ccc2c(c1)OCCO2 22794452 FOUMTIYVKAJUGS-LLVKDONJSA-N 293.367 0.936 0 40 CCAB CCNS(=O)(=O)c1c(C)cc(C)c(-n2cnnn2)c1C 4689876 NCKQGWXTFUEIHD-UHFFFAOYSA-N 295.368 0.886 0 40 CCAB COCCNS(=O)(=O)c1cc(C(=O)O)ccc1F 8029989 UCUQFBFOEOUIBD-UHFFFAOYSA-N 277.273 0.449 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=O)N2CCC2)cc1 42946516 GVMXDQVQMRMMJG-UHFFFAOYSA-N 283.353 0.292 0 40 CCAB C[C@H]1CN(C(=O)[C@H]2CC(=O)N(CCN(C)C)C2)C[C@@H](C)O1 106132868 XSWORXHGXMFHND-XQQFMLRXSA-N 297.399 0.032 0 40 CCAB Cn1c(=O)c2c(ncn2C(=O)c2ccccc2)n(C)c1=O 60132758 SPVIPYJMGVTZRX-UHFFFAOYSA-N 284.275 0.122 0 40 CCAB Cc1ccc(-n2ncc3c(=O)n(N)cnc32)cc1C 26420884 OSJVEYMJBSQAMC-UHFFFAOYSA-N 255.281 0.913 0 40 CCAB O=C1O[C@@H]2C[C@@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2 101453375 YZBXTGHNJZXFMK-BDAKNGLRSA-N 276.248 0.947 0 40 CCAB COc1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1 44457145 BEQALHZKCWFOCT-JTQLQIEISA-N 283.349 0.860 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1ccc(Cl)cc1O 36235899 IOGNJNSPFDNEBI-ONGXEEELSA-N 270.716 0.762 0 40 CCAB O[C@@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC[C@H]1O 22049083 KRNWQNYQBBRLMC-UJPOAAIJSA-N 252.266 0.221 0 40 CCAB CC[C@H](C)[C@H](NC(=O)CSCCOC)C(=O)O 36975292 MAJGYTGGKZCNFG-WPRPVWTQSA-N 263.359 0.982 0 40 CCAB CCOC(=O)CNC(=O)c1cc(OC)cc(OC)c1 4141617 LRLAGTZUEVMKAT-UHFFFAOYSA-N 267.281 0.997 0 40 CCAB CC(C)NC(=O)CN1CCC(O)(c2cccnc2)CC1 72373443 IRJZOXQPHJXXGF-UHFFFAOYSA-N 277.368 0.890 0 40 CCAB CC(C)[C@@H](C)N(C)C(=O)Nc1cnn(CC(N)=O)c1 65440734 PECAGCCAYVHSTI-SECBINFHSA-N 267.333 0.877 0 40 CCAB CCOc1ccc(CC(=O)NCC(=O)OC)cc1 14241110 AUHDPMZNVVBKHT-UHFFFAOYSA-N 251.282 0.917 0 40 CCAB Cc1nn(CCO)c(C)c1CN[C@@H]1CCCCNC1=O 97159922 QTVHQEFVNQEXFZ-CYBMUJFWSA-N 280.372 0.251 0 40 CCAB COC[C@@H](C)NC(=O)CSc1nnc(N)s1 4988426 AOPOSUYTVQIABV-RXMQYKEDSA-N 262.360 0.364 0 40 CCAB O=C(Nc1cnc2n1CCCC2)[C@@H]1COCCN1 67641934 RBEBFSJEPAKJDB-VIFPVBQESA-N 250.302 0.146 0 40 CCAB Cc1nn(C)cc1CNC(=S)NC[C@@H]1CCCO1 16991465 LCPIDBMYOJPMDR-NSHDSACASA-N 268.386 0.872 0 40 CCAB CCCN1CCN(CCn2nc3ccccn3c2=O)CC1 69415028 UJHNHTALYQFDRH-UHFFFAOYSA-N 289.383 0.524 0 40 CCAB O=C1OCCN1CCSc1nnnn1CC(F)(F)F 69452642 LVYIPGXGGHLHCV-UHFFFAOYSA-N 297.262 0.780 0 40 CCAB NC(=O)[C@H]1COCCN1Cc1cc2ccccc2[nH]c1=O 92421552 PAWLVWAEYNIBCR-CYBMUJFWSA-N 287.319 0.214 0 40 CCAB CCOC[C@@H](O)CNc1nc2ccccc2c(=O)[nH]1 95400745 WRCDSDIWBXJURA-VIFPVBQESA-N 263.297 0.732 0 40 CCAB CCCn1ccc(C(=O)NCCN2CCOCC2)n1 28241608 RBERGAHUBAWTGE-UHFFFAOYSA-N 266.345 0.355 0 40 CCAB Cc1nc([C@@H]2CCCN2CCS(C)(=O)=O)no1 75573136 OFYPQDGPYBAWLN-VIFPVBQESA-N 259.331 0.560 0 40 CCAB CN1CCN(c2ccc(NC(=O)[C@H]3CCCO3)cn2)CC1 20371870 HLDLDZCCGIUGKK-CYBMUJFWSA-N 290.367 0.951 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCN(C)CC2)no1 22585799 SREOZQSJHKARAZ-JTQLQIEISA-N 252.318 0.557 0 40 CCAB COC(=O)c1cnc2nc(-c3ccccn3)nn2c1N 38701079 BKZYGCGLYRVWCU-UHFFFAOYSA-N 270.252 0.555 0 40 CCAB CCC(=O)NC(=N)S[C@@H]1CCS(=O)(=O)C1 217386816 XUOBFKHQQUUKQW-ZCFIWIBFSA-N 250.345 0.368 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(CN)CN 218425642 KLWMZUQHDSPGOA-VXGBXAGGSA-N 286.372 0.630 0 40 CCAB CCn1nc(C)c(NC(=O)c2cc(C)n(C)n2)c1C(N)=O 72265455 HGVQJDPSRRNZRR-UHFFFAOYSA-N 290.327 0.605 0 40 CCAB N[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 41028697 RTRDFRYHDCMSDX-ZWNOBZJWSA-N 262.309 0.776 0 40 CCAB Nc1cc(-c2nnn(CCCC(=O)O)n2)ccc1O 40162895 IQJXNVDTJNBMJT-UHFFFAOYSA-N 263.257 0.493 0 40 CCAB CNC(=O)[C@@H]1CN(c2ncc(Cl)cn2)CCO1 96500782 FUCGNFQRURVUFD-QMMMGPOBSA-N 256.693 0.081 0 40 CCAB C[C@H]1C[C@@H](NS(C)(=O)=O)C(=O)N1c1ccccc1 96428603 MWWLQKWWQJYFFY-GXSJLCMTSA-N 268.338 0.730 0 40 CCAB C[C@@H](C(N)=O)N1CCN(CCC(=O)c2ccccc2)CC1 96495565 IHAUCPYBTATQPQ-ZDUSSCGKSA-N 289.379 0.751 0 40 CCAB CC[C@@H](NS(=O)(=O)c1ccc(N)cc1)C(=O)O 95116932 NNXYSPBNGPWHPT-SECBINFHSA-N 258.299 0.410 0 40 CCAB Cc1cc(C(=O)N2C[C@H]3C[C@@H]2[C@@H]3C(=O)NCC2CC2)no1 96252204 OYAPIPIVLCHPKP-RAIGVLPGSA-N 289.335 0.970 0 40 CCAB COC(=O)c1ncn(C[C@H](O)c2ccccc2)c1CO 98212724 UMZCQVUDSMENSW-LBPRGKRZSA-N 276.292 0.896 0 40 CCAB COCCN1CCc2ncnc(-c3cnn(C)c3)c2CC1 96255218 WFVXNTCXHRIVAJ-UHFFFAOYSA-N 287.367 0.924 0 40 CCAB CS(=O)(=O)N1CC2(CCN(C(=O)c3cccnc3)C2)C1 96202735 MADVDHROOGLGTN-UHFFFAOYSA-N 295.364 0.189 0 40 CCAB CO[C@@H]1CCC[C@H]1NC(=O)C1(S(C)(=O)=O)CCC1 252492746 MVBIOOZXAMHCSU-NXEZZACHSA-N 275.370 0.637 0 40 CCAB Nc1n[nH]c2nc([C@@H]3CCCN(CC(=O)O)C3)ccc12 257270655 MVCZTUAJEOSRTP-MRVPVSSYSA-N 275.312 0.804 0 40 CCAB O=C(O)CN1Cc2ccccc2C[C@H]1C(=O)NC1CC1 647376992 ICIVPGDLVGXUGV-ZDUSSCGKSA-N 274.320 0.777 0 40 CCAB Cc1nnsc1C(=O)NCC1(OCCO)CCCC1 888106941 GVIKACXOCMGWSP-UHFFFAOYSA-N 285.369 0.898 0 40 CCAB Cc1cc(C(=O)N2CC(OC[C@H]3CCOC3)C2)no1 1775995418 UTBHULYRSYAGPZ-JTQLQIEISA-N 266.297 0.861 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CCc1ccccc1 88376042 DWYFELLBEGBBHS-GFCCVEGCSA-N 263.293 0.931 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](O)[C@@]2(CCNC2)C1 96957361 ZVVZJOWJJCCREB-GXFFZTMASA-N 256.346 0.968 0 40 CCAB O=C(Cn1ncc2ccccc2c1=O)NC[C@@H]1CCCO1 40464716 JEHDKICVDRUTCX-LBPRGKRZSA-N 287.319 0.692 0 40 CCAB CCc1nn(CC(=O)N(C)CCO)c(=O)c2ccccc12 5470459 NSEHMYFGDMGCLY-UHFFFAOYSA-N 289.335 0.410 0 40 CCAB CCN1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1 19937497 LAFFCBBGTUPHOG-UHFFFAOYSA-N 278.356 0.093 0 40 CCAB COCC(=O)NC[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 8925207 BXMKIDAXPLXKHQ-NSHDSACASA-N 292.335 0.811 0 40 CCAB O=C(CN1CCOC1=O)N1CC[C@@H](Oc2ccncc2)C1 253472084 IXXWTJLFFYXZJX-GFCCVEGCSA-N 291.307 0.514 0 40 CCAB NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1 22409813 MVMKOLUDNJHFBP-UHFFFAOYSA-N 289.401 0.305 0 40 CCAB CC(C)n1nnnc1CN[C@@H]1CCCC[C@H]1C(N)=O 130806604 CQRAMWGGHZEJTC-NXEZZACHSA-N 266.349 0.388 0 40 CCAB C[C@@H]1CN(Cc2nc(N)nc(N(C)C)n2)C[C@@H](C)O1 27270069 BHWWKKJMZTWBAH-RKDXNWHRSA-N 266.349 0.129 0 40 CCAB CCN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565545552 JYXGKJYOTSEINK-JZRPKSSGSA-N 278.352 0.206 0 40 CCAB NC(=O)Cn1c(=O)oc(=O)c2cc(Cl)ccc21 15880871 LPFIQENAMXKKDF-UHFFFAOYSA-N 254.629 0.093 0 40 CCAB CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)CC(C)C)C1 2055772700 RJKVMVXVSQNIIQ-OAHLLOKOSA-N 292.383 0.993 0 40 CCAB Cc1nn(C)c(Cl)c1C(=O)N[C@H]1CCS(=O)(=O)C1 40485156 UPVIOMJVHZUHOA-ZETCQYMHSA-N 291.760 0.299 0 40 CCAB NS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1 40218308 IYJALNXHAOOCKB-MRVPVSSYSA-N 258.299 0.173 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1ccccn1 40480694 DYCOUPGWVMRGEK-LBPRGKRZSA-N 297.380 0.164 0 40 CCAB C[C@@H]1CN(C(=O)CNC(=O)c2ccco2)C[C@@H](C)O1 33019081 BGCOTHQGHSUTDB-NXEZZACHSA-N 266.297 0.645 0 40 CCAB O=C1C[C@H](N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)[C@H]2CO[C@H]1O2 102989435 WPWKPJTVPOJIJC-GZDSFXHLSA-N 277.276 0.021 0 40 CCAB CC[C@H]1CCCCN1CCNC(=O)[C@@H]1COCCO1 79095722 XFXQFWADZWXKHJ-STQMWFEESA-N 270.373 0.783 0 40 CCAB CN(C)CCN1C(=O)[C@@H]2[C@@H]3CC[C@@](C)(O3)[C@H]2C1=O 4723002 YQTZRPDWEOWTRA-DCJFZGGZSA-N 252.314 0.101 0 40 CCAB COCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1 6176024 FEHNGDJYBSBWOK-SNVBAGLBSA-N 286.353 0.116 0 40 CCAB CO[C@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC3(CCCCC3)O[C@H]12 6661711 GWIJXRQWFMLKAN-RNWYCLNJSA-N 274.313 0.155 0 40 CCAB O=C(NCCNC(=O)c1ccc(=O)[nH]c1)c1ccccc1 23055328 RQEZCSYDFIGJHN-UHFFFAOYSA-N 285.303 0.535 0 40 CCAB O=S1(=O)CC[C@@H](S(=O)(=O)Nc2ccc(F)cc2)C1 8844441 UJYLWOQNUFQFNQ-SNVBAGLBSA-N 293.341 0.755 0 40 CCAB O=C(Cn1cccc(C(F)(F)F)c1=O)N[C@H]1CCOC1 97229559 WBRRWYQCAGYJCK-QMMMGPOBSA-N 290.241 0.772 0 40 CCAB O=c1cc(CN2CCn3ccnc3C2)nc2sccn12 97201051 SQLXXISKWVXHHQ-UHFFFAOYSA-N 287.348 0.968 0 40 CCAB CCCC(=O)N1CCC(C(=O)NCCNC(C)=O)CC1 54959350 QTJBGUSJARCZCR-UHFFFAOYSA-N 283.372 0.277 0 40 CCAB O=C(O)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1 62119973 UFRNCPKAXUHFHC-JTQLQIEISA-N 297.332 0.717 0 40 CCAB C[C@H]1COCCN1C(=O)c1nn(C)c(=O)c2ccccc12 48231993 DXTLYMQIYJOUJK-JTQLQIEISA-N 287.319 0.794 0 40 CCAB NC(=O)NC(=O)CCn1cccc(C(F)(F)F)c1=O 58380402 DEGGKBSUHJHWHK-UHFFFAOYSA-N 277.202 0.452 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1cccnc1 28223229 AMMMHVVJNITETG-LLVKDONJSA-N 283.353 0.122 0 40 CCAB Cc1ccc(NC(=O)c2cn(CC(=O)N(C)C)nn2)cc1 48308801 YJXHLLROEKDZKW-UHFFFAOYSA-N 287.323 0.927 0 40 CCAB CC(C)(C)C(=O)N1CCCN(S(C)(=O)=O)CC1 48326040 GWSGDXSEEOBEOQ-UHFFFAOYSA-N 262.375 0.526 0 40 CCAB COc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=CNN32)cc1 13125239 IDMYLAIFFSXUIA-LBPRGKRZSA-N 285.307 0.714 0 40 CCAB O=S(=O)(c1ccc(Cl)cc1)N1CN2CCN(C2)C1 19322351 NCANXSRQGZTDKV-UHFFFAOYSA-N 287.772 0.834 0 40 CCAB CCCCOC(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]c1=O 13543999 WMMDZIZCLAZZHR-ZCFIWIBFSA-N 273.314 0.282 0 40 CCAB C[C@@H]1CN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CCO1 14161149 LWJLPOWFBBUKKI-SNVBAGLBSA-N 287.319 0.713 0 40 CCAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(=O)[nH]c1 14266586 KXRROCRZKZSKDB-UHFFFAOYSA-N 270.248 0.797 0 40 CCAB O=C(NCc1ccc(F)cc1)C(=O)NCC1(O)CCCC1 42382722 LHMCOSSPPTXODH-UHFFFAOYSA-N 294.326 0.863 0 40 CCAB Cc1cccc(NC(=O)C(=O)NCCN(C)C)c1C 4705206 SFHOAFADVWYAJU-UHFFFAOYSA-N 263.341 0.920 0 40 CCAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)O[C@@H](C)C(N)=O 7460416 HOGWBFMTNCXWFR-WCBMZHEXSA-N 298.364 0.920 0 40 CCAB O=C(Cn1c(-c2cccnc2)noc1=O)NC1CCCC1 68920490 SWQFDUJEAHFUTC-UHFFFAOYSA-N 288.307 0.957 0 40 CCAB CCn1c(S)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 17022466 YUAJRMTTZZDDAD-MRVPVSSYSA-N 290.414 0.726 0 40 CCAB CCc1cnc(CNC(=O)N[C@H]2CCCNC2=O)s1 83827889 HJYWTYRPDCFSBV-VIFPVBQESA-N 282.369 0.783 0 40 CCAB COCCNC(=O)N1CCC(OCCN(C)C)CC1 72285383 DFQRKWMUJZCQAK-UHFFFAOYSA-N 273.377 0.385 0 40 CCAB O=C(O)C[C@@H]1C(=O)NN=C2c3ccc(F)cc3N=CN21 72312807 RWZZAOXWVYAMHC-SECBINFHSA-N 276.227 0.436 0 40 CCAB Cc1csc(CNC(=O)c2ccc(O)nn2)n1 22699800 REFUICUKVPDAIM-UHFFFAOYSA-N 250.283 0.877 0 40 CCAB Cc1ccccc1CNC(=O)C(=O)NCCCO 408708224 VZOUXGLOXBPHBX-UHFFFAOYSA-N 250.298 0.110 0 40 CCAB CS(=O)(=O)N1CCC[C@H](c2cccc(NCCO)n2)C1 72386588 XVABKOPNXBFJAI-NSHDSACASA-N 299.396 0.625 0 40 CCAB CCOC[C@@]1(C(N)=S)CC[C@H](S(C)(=O)=O)C1 217941782 YNNRYNCZXLRKNJ-WCBMZHEXSA-N 265.400 0.893 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(CN)CO 218011800 RYNLJPSRUVPVEG-GRYCIOLGSA-N 255.339 0.134 0 40 CCAB COc1cc(C(=O)Nc2ccc(C(N)=O)cc2)ncn1 225526889 OJEJRZNGXCVDCC-UHFFFAOYSA-N 272.264 0.836 0 40 CCAB NC(=O)COc1ccc(-c2nn3cnnc3s2)cc1 226298240 IBBSERIVWMPOOL-UHFFFAOYSA-N 275.293 0.717 0 40 CCAB NCCn1ncc2c(=O)n(CCc3ccccc3)cnc21 85398349 GOHMTULIARVOOB-UHFFFAOYSA-N 283.335 0.794 0 40 CCAB CCNc1ncc(C2=NO[C@](C)(C(=O)NC)C2)cn1 226084130 PYGLCQRFFQMTNS-LBPRGKRZSA-N 263.301 0.538 0 40 CCAB COc1cc(NC(=O)Cn2nnc3ccccc32)ncn1 77199012 JCRIJZYODZNDIX-UHFFFAOYSA-N 284.279 0.869 0 40 CCAB Cn1nc2n(c1=O)CCN(Cc1ccccc1F)C2=O 98213061 JPGYICIVYFFERW-UHFFFAOYSA-N 276.271 0.377 0 40 CCAB Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2nc[nH]n2)n[nH]1 95478910 MGIQKUTZKPEZSJ-UHFFFAOYSA-N 286.299 0.797 0 40 CCAB Cn1cc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cn1 96192267 ITILERFUDGSDIW-JTQLQIEISA-N 288.307 0.682 0 40 CCAB CS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96064057 RHWNNGWZFVNWIX-VHSXEESVSA-N 268.342 0.089 0 40 CCAB O=C(CCO)N1CC[C@]2(C[C@H](Nc3ncccn3)CO2)C1 96220134 QOWVANHBLUYTBR-FZMZJTMJSA-N 292.339 0.031 0 40 CCAB COc1ccc(C(=O)[C@H](CO)S(C)(=O)=O)cc1 96518777 YIWGFZNTAVIHIH-JTQLQIEISA-N 258.295 0.283 0 40 CCAB Cc1ccccc1S(=O)(=O)N(C)[C@@H]1CC[C@@H](O)[C@@H]1O 257260012 LAZJOEBUZNWJRG-NQBHXWOUSA-N 285.365 0.500 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)[C@@]2(C)CCCCN2C)C1 257329034 XICQKKIWHGZFEN-HUUCEWRRSA-N 283.416 0.386 0 40 CCAB O=C(CN1CCOCC1)N1CC[C@H](c2cc[nH]n2)C1 257227966 FRUHYIKURZEZPT-NSHDSACASA-N 264.329 0.058 0 40 CCAB O=C(c1cnccn1)N1CCO[C@@H](c2cnccn2)C1 257242921 IESQOJXQQQPUFG-GFCCVEGCSA-N 271.280 0.480 0 40 CCAB CN1CCc2cc([C@@H](O)CNS(=O)(=O)C3CC3)ccc21 96362579 RXUDZDJZAFKCCU-AWEZNQCLSA-N 296.392 0.794 0 40 CCAB O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)C1CCC(F)(F)CC1 585286381 XCWOBUQYFBDPNT-BBBLOLIVSA-N 279.283 0.049 0 40 CCAB CCCn1ccnc1CN1C[C@H](CC(=O)NC)[C@@H](O)C1 585276732 HXSLWQCZSLCMEU-RYUDHWBXSA-N 280.372 0.222 0 40 CCAB C[C@H](NC(=O)c1ccccc1OCC(N)=O)[C@H]1CCCO1 27881401 APIVHZTZRKQHQX-CMPLNLGQSA-N 292.335 0.848 0 40 CCAB NC(=O)CNCC1CCN(C[C@H](O)c2ccccc2)CC1 75602894 UWBRINVKGCOTIP-HNNXBMFYSA-N 291.395 0.507 0 40 CCAB C[C@@H]1OCC[C@@H]1C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 97372270 XBNJIVPZLGZIHC-WPRPVWTQSA-N 275.308 0.897 0 40 CCAB CCN(C)S(=O)(=O)N[C@H](CO)Cc1ccccc1 95432914 XVKSKIDCFNODMP-LBPRGKRZSA-N 272.370 0.376 0 40 CCAB CC(=C1C(=O)NC(=O)NC1=O)c1ccc(O)cc1O 5454447 WQYGEMRHHQLUBO-UHFFFAOYSA-N 262.221 0.237 0 40 CCAB CC(=O)O[C@]1(C)OC(=O)[C@@H](CC(C)C)N1[N+](=O)[O-] 5716362 YRLRGYRAMRQBDB-PSASIEDQSA-N 260.246 0.688 0 40 CCAB CCN1C[C@@H](C(=O)N2CCC[C@@H](CN(C)C)C2)CC1=O 19526883 OEANJVVGOIDQSI-STQMWFEESA-N 281.400 0.655 0 40 CCAB c1cnc(N2CC(N=c3ccnc(C4CC4)[nH]3)C2)cn1 1888843420 ZKHPZQVYRHITAE-UHFFFAOYSA-N 268.324 0.867 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)c2cccc(C(=O)O)c2)C1 35347584 OKIYHBQYTLEXIZ-NSHDSACASA-N 276.292 0.722 0 40 CCAB COCCOc1cc(C(=O)N[C@@H](C)COC)ccn1 253405900 TXZXXBOLOMRMDL-JTQLQIEISA-N 268.313 0.872 0 40 CCAB CN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2C 1294730 JAQZLURVOGROGQ-LBPRGKRZSA-N 273.292 0.814 0 40 CCAB CC(=O)N1CCO[C@@]2(CCCN(c3nncs3)C2)C1 2055824350 BZPRSCQRAVODPL-LBPRGKRZSA-N 282.369 0.756 0 40 CCAB O=C(NC[C@]1(OCCO)CCOC1)c1cccs1 617718034 RAJPQWLMJYUKOS-GFCCVEGCSA-N 271.338 0.646 0 40 CCAB COc1ccc(OCCCN(C)CC(N)=O)cc1 51827276 LMGXPMPJHNUAQQ-UHFFFAOYSA-N 252.314 0.881 0 40 CCAB CC(C)(CO)Nc1c(NCc2ccco2)c(=O)c1=O 101694913 RHTLLBAZCOYHTR-UHFFFAOYSA-N 264.281 0.671 0 40 CCAB Cc1cccc(CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)c1 51967019 YYAMNZNVAKEEQW-LBPRGKRZSA-N 292.335 0.763 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N(C)Cc1cnn(C)c1 32551716 DKEZWKJYQDWVBE-UHFFFAOYSA-N 284.341 0.846 0 40 CCAB CN1CCCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1 33028568 CKYAJGSUXOSRDK-UHFFFAOYSA-N 293.411 0.799 0 40 CCAB Cc1ccc(OCC(=O)Nc2nnn(C)n2)cc1C 558095 CPABZVGUEDYFQW-UHFFFAOYSA-N 261.285 0.844 0 40 CCAB Cc1c2ccccc2nc(CS(=O)(=O)CCO)[n+]1[O-] 4744244 WUXYFJWDGCRDEB-UHFFFAOYSA-N 282.321 0.084 0 40 CCAB OC[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2s1 4777681 WHLUZAJJTDNZKX-JEZHCXPESA-N 255.295 0.044 0 40 CCAB C[C@H](OC(=O)/C=C/c1ccccn1)C(=O)N1CCNC1=O 47573891 KAEJQJCVEVTUIO-PORFMDCZSA-N 289.291 0.578 0 40 CCAB C[C@H]1CO[C@H](C)CN1C(=O)c1cnc2n(c1=O)CCS2 47643095 YWJINVSGHNSIPC-DTWKUNHWSA-N 295.364 0.598 0 40 CCAB CC(C)CC(=O)NCCn1c(=O)c(=O)[nH]c2ccccc21 62026709 NXZBERQXKLMUNZ-UHFFFAOYSA-N 289.335 0.852 0 40 CCAB O=S1(=O)C[C@]2(N3CCOCC3)[C@@H]3CC[C@H](C3)[C@H]21 104192630 RUGMJOGAFIJJNR-KKOKHZNYSA-N 257.355 0.284 0 40 CCAB O=C([C@@H]1CNCCO1)N1CCN(c2ccccc2F)CC1 43709282 JMDHJYXPHAZXBJ-AWEZNQCLSA-N 293.342 0.463 0 40 CCAB CC(=O)NCc1ccc(C(=O)NC[C@H](C)O)cc1 35116145 SWQMWQZVZAVLEN-VIFPVBQESA-N 250.298 0.433 0 40 CCAB O=C(Cn1nnc2ccccc21)NC[C@H]1CCCO1 28224692 DEKUHFQOGBYDGI-SNVBAGLBSA-N 260.297 0.727 0 40 CCAB CCNC(=O)C(=O)NCCOc1ccc(Cl)cc1 59488433 IPVMXHUFYDIWAB-UHFFFAOYSA-N 270.716 0.971 0 40 CCAB C[C@@H](C(=O)NCC(C)(C)N1CCOCC1)n1cncn1 44908799 KSUFKCBZPGMQIA-NSHDSACASA-N 281.360 0.066 0 40 CCAB O=C1CN(NC(=O)c2nccc3ccccc23)C(=O)N1 58432321 NPALYXSTFQXMJP-UHFFFAOYSA-N 270.248 0.431 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccccc2F)[C@@H]2CCO[C@H]12 108528563 AISGMPUANZCFDA-CYZMBNFOSA-N 292.310 0.801 0 40 CCAB Cc1cccnc1NC(=O)NC1CCN(CC(N)=O)CC1 45402414 YFAQSKZYDWVKSB-UHFFFAOYSA-N 291.355 0.461 0 40 CCAB CCCN1CCN(S(=O)(=O)N2CCC[C@H](C)C2)CC1 65493908 RVEBOUDLWMVRGY-ZDUSSCGKSA-N 289.445 0.991 0 40 CCAB CC(C)CN1C[C@H](C(=O)NCCCn2ccnc2)CC1=O 65605193 OHEJKVFTIFBEJP-CYBMUJFWSA-N 292.383 0.894 0 40 CCAB COc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1OC 6645487 CWOMZYRDKOKIHC-LLVKDONJSA-N 285.365 0.981 0 40 CCAB C[C@@H]1N(Cc2cccnc2)C(=O)COC12CCNCC2 306135390 OPOHPICBMFNEFB-LBPRGKRZSA-N 275.352 0.951 0 40 CCAB Cn1ccnc1CN1CCN(C[C@@H](O)C(C)(C)C)CC1 69560846 SMGJFOLUPWGXKZ-CYBMUJFWSA-N 280.416 0.945 0 40 CCAB Cn1cc(C(=O)NCCS(C)(=O)=O)c(C(C)(C)C)n1 92238772 XDPTYHPAEIRCLG-UHFFFAOYSA-N 287.385 0.492 0 40 CCAB CC[C@@H]1CN(Cc2nnnn2C2CC2)CCN1C[C@@H](C)O 72279751 HALMXEZRHVYZOL-VXGBXAGGSA-N 294.403 0.285 0 40 CCAB CCO[C@H](C)C(=O)NCc1nnc(C(C)C)n1C 97114718 LHAIZODFODAVHR-SECBINFHSA-N 254.334 0.980 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H](c3cc(CO)[nH]n3)C2)n1 72364220 YEEAKHWCSDMVOH-JTQLQIEISA-N 289.339 0.655 0 40 CCAB CNC(=O)[C@@]1(C)CN(S(=O)(=O)c2ccccc2)CCO1 72379494 UYGGSJDVAHOSRE-CYBMUJFWSA-N 298.364 0.212 0 40 CCAB O=C(N[C@H]1CCSC1=O)c1nc(-c2cnccn2)no1 42381552 LHBOLSCELQVRPS-LURJTMIESA-N 291.292 0.289 0 40 CCAB Cc1cccc(OCc2cn(CC(=O)NCCO)nn2)c1 227161038 PEEBOZJEOMLROQ-UHFFFAOYSA-N 290.323 0.274 0 40 CCAB CC(C)OCCS(=O)(=O)N(C)Cc1cnn(C)c1 80635449 DWQRYEUPSGXMDS-UHFFFAOYSA-N 275.374 0.607 0 40 CCAB Nc1nc(I)nc2[nH]cnc12 43463386 HNVWCTKMOZAOJT-UHFFFAOYSA-N 261.026 0.540 0 40 CCAB CCN1CCn2c(nn(Cc3c(C)noc3C)c2=O)C1=O 98213024 VLKXBMAHBYTQKM-UHFFFAOYSA-N 291.311 0.174 0 40 CCAB COC[C@@H]1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2 248128550 MMKCXICCYZEFCJ-LBPRGKRZSA-N 299.396 0.056 0 40 CCAB CN(C)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cccnc1 257296242 RBWMWVSKKOEGQX-GFCCVEGCSA-N 297.380 0.713 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1C(=O)O 252516136 QFZIYKCGKKKGOG-VWYCJHECSA-N 284.289 0.627 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1 257263765 LRIMGQPYFILUMH-GFCCVEGCSA-N 289.339 0.823 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)Cc2c(C)noc2C)[C@@H]1O 585285976 GNXIICAKFXWABB-BZPMIXESSA-N 298.339 0.067 0 40 CCAB C[C@@H](O)CN(C[C@H](O)CN1CCCC1=O)c1ccccc1 76040540 GFOMOVVGEAAEJE-UKRRQHHQSA-N 292.379 0.857 0 40 CCAB COCCN1CCC(CNC(=O)Cn2cccn2)CC1 89414304 JUZRLOTUEMTNAI-UHFFFAOYSA-N 280.372 0.358 0 40 CCAB CCCc1nn(CC(=O)NCc2ccco2)c(=O)o1 89960539 FUXNXRPPFMXBKI-UHFFFAOYSA-N 265.269 0.698 0 40 CCAB Cc1cnc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)cn1 96380116 AQUZPQAFHYJFTE-UHFFFAOYSA-N 297.380 0.680 0 40 CCAB CCOC(=O)[C@H]1CCCN(c2nc(N)cc(=O)[nH]2)C1 19820076 RPXHPBJUIRYGOT-QMMMGPOBSA-N 266.301 0.132 0 40 CCAB CN(CCCNC(=O)c1ccco1)S(C)(=O)=O 32915149 PRALFVHFXGDSCV-UHFFFAOYSA-N 260.315 0.291 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)C3CCOCC3)C[C@@H]21 2037984527 DRDSVTKSNQGHTC-STQMWFEESA-N 296.367 0.119 0 40 CCAB CO[C@@H]1CN[C@@H](C(=O)N2CC[C@@H]3OCCC[C@H]3C2)C1 189297949 SJJBDRRHQOUVSB-RVMXOQNASA-N 268.357 0.391 0 40 CCAB O=C(NCCO)C1CCN(C(=O)c2cccs2)CC1 360363922 ACVKHWQFWSPKKC-UHFFFAOYSA-N 282.365 0.709 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)c3cc[nH]c3)CC[C@@H]2C1 1565549144 QRZAEHLHPQTLBZ-CHWSQXEVSA-N 263.341 0.807 0 40 CCAB C[C@H](CN1CCCCC1)NC(=O)c1c(C(=O)O)cnn1C 12397550 BYDWZPXKRMLBEZ-SNVBAGLBSA-N 294.355 0.723 0 40 CCAB Nc1c(S(=O)(=O)c2ccccc2)cnc2ncnn12 57354870 UTTZKWMLDDJUON-UHFFFAOYSA-N 275.293 0.539 0 40 CCAB CS(=O)(=O)NCCCNC(=O)c1n[nH]c2ccccc12 31219052 UEPOAZSVVNMZGO-UHFFFAOYSA-N 296.352 0.232 0 40 CCAB COc1cccc(COC[C@H](O)CN2CCOCC2)c1 40459199 QMYVHAPTYDCAQC-CQSZACIVSA-N 281.352 0.905 0 40 CCAB CS(=O)(=O)NCCNC(=O)NCc1ccccc1F 31725027 BWQIQKJOVCSQQJ-UHFFFAOYSA-N 289.332 0.174 0 40 CCAB COc1ccc(OCCN(C)C(=O)Cn2cnnn2)cc1 32721334 PVHBVMZEAWCAJV-UHFFFAOYSA-N 291.311 0.219 0 40 CCAB O=C(NCCc1ccc2c(c1)OCO2)C1=COCCO1 32741196 UPZUGVCMAXRHTD-UHFFFAOYSA-N 277.276 0.962 0 40 CCAB CC(C)CNC(=O)NC(=O)CS[C@H](C)C(=O)O 32909982 QZFYJOQTIMWGSQ-SSDOTTSWSA-N 262.331 0.675 0 40 CCAB OCCN(CCO)C[C@@H](O)C12CC3CC(CC(C3)C1)C2 135319 ZGISWIFWLNZUIQ-IBHBGHMQSA-N 283.412 0.850 0 40 CCAB Cn1ncc(NC(=O)c2ccc3c(c2)OCO3)c1C(N)=O 2798638 OKTMZXAYJZCEOS-UHFFFAOYSA-N 288.263 0.500 0 40 CCAB COc1cc(OC)cc(C(=O)O[C@@H](C)C(N)=O)c1 3398011 KGGFCHHTWDXSLJ-ZETCQYMHSA-N 253.254 0.734 0 40 CCAB COc1ccc(C[C@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1 3871566 YKJYKKNCCRKFSL-MCIONIFRSA-N 265.309 0.502 0 40 CCAB CN([C@H]1CCNC1)S(=O)(=O)c1ccccc1F 37539398 WSQDYKNVKKFPNJ-VIFPVBQESA-N 258.318 0.808 0 40 CCAB COc1ccccc1CNC(=O)[C@H](C)NC(C)=O 25381024 OMSUFQWYIPCSEW-VIFPVBQESA-N 250.298 0.836 0 40 CCAB COCCOC(=O)c1ccc(S(N)(=O)=O)cc1 25248712 LBJLOXQWCHVEKG-UHFFFAOYSA-N 259.283 0.137 0 40 CCAB C[C@@H]1OCC[C@H]1C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 97372267 XBNJIVPZLGZIHC-WCBMZHEXSA-N 275.308 0.897 0 40 CCAB O=C(O)C1(C(=O)NCCOCC(F)(F)F)CC1 108943292 VTRULGOJTIYIRS-UHFFFAOYSA-N 255.192 0.546 0 40 CCAB C/C(O)=C(/C(=O)NC[C@H]1CCCO1)C1=NCCCN1 103594063 OUIRSSHJJLTXQX-QLWWJYNRSA-N 267.329 0.505 0 40 CCAB Cc1cc(C(=O)NCCN(C)C)ccc1NS(C)(=O)=O 10111672 YFRLKZCFHRRNMA-UHFFFAOYSA-N 299.396 0.658 0 40 CCAB CC1(C)NC(=O)N(CCSc2nncs2)C1=O 28011851 KXTBETWQPSPIDB-UHFFFAOYSA-N 272.355 0.961 0 40 CCAB C[C@H](CC(=O)O)NS(=O)(=O)N1CCc2ccccc2C1 36983884 CEGFTUIPQGQSOK-SNVBAGLBSA-N 298.364 0.742 0 40 CCAB Cn1ncc2c(N[C@H]3CCCCNC3=O)ncnc21 49980350 DJUGXYUGEYRQMN-VIFPVBQESA-N 260.301 0.444 0 40 CCAB CC[C@H](C(=O)/N=c1/[nH]cc(C)[nH]1)N1CCCC1=O 95429562 KUFPXBLSJKITEV-SECBINFHSA-N 250.302 0.480 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)C[C@@H]2CCCCO2)CCO1 95031505 PDUMWYDEYOWYMY-WDEREUQCSA-N 271.313 0.648 0 40 CCAB O=C(c1ncccn1)N1CCN(c2ncccn2)CC1 62021835 ZUVKROWICWXGQO-UHFFFAOYSA-N 270.296 0.229 0 40 CCAB COC(=O)[C@H]1C[C@H](OC)CN1Cc1ccccn1 95397893 UJADHKBEAAECOW-NWDGAFQWSA-N 250.298 0.844 0 40 CCAB C[C@H](O)CN1CCN(Cc2nc(-c3ccoc3)no2)CC1 69652357 AXFIMIXTSKPHTL-NSHDSACASA-N 292.339 0.828 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2cccnc2N(C)C)CC1 69655590 ZKNPBLOIUPCCGQ-LBPRGKRZSA-N 292.383 0.286 0 40 CCAB C[C@@H](C(=O)N1CCC[C@H]1Cn1cccn1)S(C)(=O)=O 71866535 SKOQLXFACVFFIR-QWRGUYRKSA-N 285.369 0.307 0 40 CCAB CCn1nc(C(C)C)cc1C(=O)NCC(=O)NCCOC 71877969 MKHJPFMKNUKIQS-UHFFFAOYSA-N 296.371 0.519 0 40 CCAB CCN(CCCS(=O)(=O)NC)C[C@H]1CCOC1 71908296 LVKQPYWBBDYLOB-LLVKDONJSA-N 264.391 0.284 0 40 CCAB COCCNC(=O)N(C)[C@H](C)[C@H](C)S(C)(=O)=O 84139582 UFSFBXIMDOLSTA-BDAKNGLRSA-N 266.363 0.096 0 40 CCAB COC[C@@H](O)CNC(=O)[C@H](C)N1CCCCCC1 95429394 WYTTVYNOQWFXJX-RYUDHWBXSA-N 258.362 0.374 0 40 CCAB Cc1nccc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)n1 95950857 TVBLLRPVHFGESU-UONOGXRCSA-N 290.367 0.456 0 40 CCAB COc1cccc(CN2C[C@@H](C)O[C@@H](C(N)=O)C2)c1 89496843 QRCPMSLZAPJZHR-ZWNOBZJWSA-N 264.325 0.770 0 40 CCAB COC(=O)[C@H](C)N(C(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 32641423 XXZRYAZAVGYSKN-UWVGGRQHSA-N 291.369 0.220 0 40 CCAB CS(=O)(=O)N1CCC(n2nc(C3CC3)ccc2=O)CC1 72335438 CVEXKAZOIQSVAR-UHFFFAOYSA-N 297.380 0.717 0 40 CCAB C[C@H](CNC(=O)CN(C)S(C)(=O)=O)c1ccsc1 73372191 TWNDITFKJBWACN-SECBINFHSA-N 290.410 0.859 0 40 CCAB Cc1cc2c(o1)c1cnn([C@@H](C)C(N)=O)c(=O)c1n2C 72373651 CJUISRUQWDHMSP-ZETCQYMHSA-N 274.280 0.836 0 40 CCAB O=C(N[C@H]1CNC[C@H]1C(=O)O)OCc1ccccc1 139841132 VNCNZXSGXXEPGT-MNOVXSKESA-N 264.281 0.585 0 40 CCAB O=C(NC[C@@H](O)c1cccs1)C(=O)Nc1cccnc1 75156008 PDSANWVGQZZBRG-SNVBAGLBSA-N 291.332 0.931 0 40 CCAB COCCC(=O)N1CCN(C(=O)c2occc2C)CC1 195579270 VNJGHWUEVSUTIB-UHFFFAOYSA-N 280.324 0.909 0 40 CCAB O=C(c1cnccn1)N1CC[C@@H](Oc2cnccn2)C1 225793901 QUOYOSZBWPZRHV-SNVBAGLBSA-N 271.280 0.560 0 40 CCAB O=C(c1ccco1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 96080710 VJFKSUVBWRUFBM-JQWIXIFHSA-N 298.302 0.805 0 40 CCAB Cc1nc(S(=O)(=O)NC[C@](C)(O)c2ccco2)cn1C 96483552 KDYSZJKVEMBYLW-LBPRGKRZSA-N 299.352 0.508 0 40 CCAB Cc1nc2ncccc2c(=O)n1CCNC(=O)C(C)C 96114064 AAEXNNAMWBNTCY-UHFFFAOYSA-N 274.324 0.872 0 40 CCAB biogenic COc1ccc([C@@H](O)[C@@H](CO)S(C)(=O)=O)cc1 96521889 XISHJMRYWZRHCI-GHMZBOCLSA-N 260.311 0.134 0 40 CCAB CCN1CCOC[C@]2(CCCN(S(=O)(=O)CC)C2)C1 96049615 MPGSEDVDAVCFQP-CYBMUJFWSA-N 290.429 0.770 0 40 CCAB CC(=O)N1C[C@H]2OC[C@@H](CC(=O)NCc3ccco3)[C@H]2C1 96218904 SOZKFJQRBDDYNZ-MRVWCRGKSA-N 292.335 0.779 0 40 CCAB CCS(=O)(=O)Nc1ccc2c(c1)CC(=O)N2C(C)=O 95630766 GXGDXQDSAZGKKR-UHFFFAOYSA-N 282.321 0.884 0 40 CCAB COCCN1CCC2(C1)CN(c1ccc(C)nn1)C2 96070813 RFUYYUWNOPJMBE-UHFFFAOYSA-N 262.357 0.944 0 40 CCAB CC(C)CC(=O)N1CCC(=O)N(C[C@H]2CO2)CC1 95097867 KFBDJNDAFHTCPE-NSHDSACASA-N 254.330 0.492 0 40 CCAB O=C(CCC(=O)N1CCC[C@H]1C(=O)O)[C@@H]1CCCN1 98208111 FCVBOVVXXBUFFZ-UWVGGRQHSA-N 268.313 0.163 0 40 CCAB biogenic,in-vitro COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@H]2CN)cc1 242648541 QYXLJASVBPVILH-QJPTWQEYSA-N 255.339 0.781 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)CCN1C 257288558 PURBGRPXGBCWIL-LBPRGKRZSA-N 279.315 0.328 0 40 CCAB Cc1nn(C)c(F)c1CNc1ccn(CCO)n1 256049930 BZMKWLSSITYEEE-UHFFFAOYSA-N 253.281 0.669 0 40 CCAB COc1cccc(F)c1CN1C[C@@H]2NC(=O)CO[C@H]2C1 257308284 TWDWYVUXLGEDHX-AAEUAGOBSA-N 280.299 0.534 0 40 CCAB O=C(/C=C/c1ccncc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257280331 OKKWCZQIAIJGFZ-LRPXVYOUSA-N 287.363 0.762 0 40 CCAB CN(CC(=O)N1CCC[C@@]1(CO)CC(N)=O)C1CCCC1 585277779 LIGJNCSKVLBPAZ-HNNXBMFYSA-N 297.399 0.090 0 40 CCAB COCCN1CCN(CCOCC(F)(F)F)CC1 69813267 ABFQTSOEWLSTRV-UHFFFAOYSA-N 270.295 0.829 0 40 CCAB C[C@@H](NS(C)(=O)=O)C(=O)Nc1nc2c(s1)CCC2 47828265 BLHAXMUYGDTNOH-ZCFIWIBFSA-N 289.382 0.508 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@@H](S(C)(=O)=O)C1 96098045 MXUWNIQPKUADRY-SSDOTTSWSA-N 275.355 0.106 0 40 CCAB CNC(=O)[C@]1(C)CCCN(CC(=O)Nc2ccccn2)C1 19746689 GAVHOCVMMQUVOV-OAHLLOKOSA-N 290.367 0.868 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@H]1CCCN(c2ncccn2)C1 7999884 RJGWWPXUFUHQRJ-QWHCGFSZSA-N 290.367 0.988 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)COC)cc1 22624795 AAERFCQNFCQYIK-VIFPVBQESA-N 286.353 0.359 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)c3csnn3)C[C@@H]21 1565548994 KUUNQZPKISSVCF-WDEREUQCSA-N 282.369 0.472 0 40 CCAB O=C(NC[C@@]1(OCCO)CCSC1)c1ccco1 1565519866 QNLNONSQPURUNY-LBPRGKRZSA-N 271.338 0.894 0 40 CCAB CC(=O)N1CCCN(CC(=O)Nc2nc(C)cs2)CC1 40477389 IIPZHDHYUSYWLP-UHFFFAOYSA-N 296.396 0.944 0 40 CCAB Cc1ccc(C(=O)NC2CCN([C@H](C)C(N)=O)CC2)o1 51097772 BFERGQICVKLSQK-SNVBAGLBSA-N 279.340 0.656 0 40 CCAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 101357532 XQMRTOHPXYYRQT-KKOKHZNYSA-N 285.255 0.828 0 40 CCAB Cc1ccccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O 224228 AUMHOVUVSOPCES-UHFFFAOYSA-N 295.320 0.481 0 40 CCAB COC(=O)OC[C@@]12CC[C@H](O1)[C@]1(C)C(=O)OC[C@@H]21 101555653 IFAZIEWKNBBMEJ-IWXIMVSXSA-N 256.254 0.880 0 40 CCAB COC(=O)[C@H]1C(=O)NC(=S)N[C@@H]1c1ccccc1 503557 DRCHGWPEXACMMZ-RKDXNWHRSA-N 264.306 0.521 0 40 CCAB Cn1nc2c(cc1=O)CN(c1ncnc3c1cnn3C)CC2 78931431 VWMULYTUHWXAIX-UHFFFAOYSA-N 297.322 0.020 0 40 CCAB COCCn1cc(NC(=O)NC2(CO)CCCC2)cn1 79048395 ZORXNQPPHNCLIX-UHFFFAOYSA-N 282.344 0.956 0 40 CCAB CNC(=O)CN(CC(=O)NC)c1ccc(C)c(C)c1 47551182 CTJCDCOZBJWYCO-UHFFFAOYSA-N 263.341 0.602 0 40 CCAB CC(=O)Nc1cccc(C(=O)N2CCNC(=O)C2)c1 23419840 FYZALGNNOSXGCN-UHFFFAOYSA-N 261.281 0.217 0 40 CCAB CC(C)n1[nH]cc/c1=N\C(=O)c1ccc(=O)n(C)n1 104979780 DMFOPTYLHBIDHN-GXDHUFHOSA-N 261.285 0.232 0 40 CCAB Cn1cncc1CN[C@H]1CCCN(c2cccnn2)C1 105904933 FAFBWEFDQIOHBK-LBPRGKRZSA-N 272.356 0.969 0 40 CCAB CC1=C(C(N)=O)[C@H](c2ccccc2)N2NC=NC2=N1 1467357 VWNNXTBZONYBMD-NSHDSACASA-N 255.281 0.705 0 40 CCAB O=C(NC(CO)CO)[C@H]1C[C@@]12CCCc1ccccc12 97374800 IPILGHHTFJYXGU-GDBMZVCRSA-N 275.348 0.750 0 40 CCAB NC(=O)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 44033737 ZOVPKTIHRJBASZ-NXEZZACHSA-N 268.313 0.454 0 40 CCAB O=c1c2ncccc2nc(O)n1Cc1cccnc1 26421146 FZDVFVUXGQUULH-UHFFFAOYSA-N 254.249 0.940 0 40 CCAB CCC(=O)N1CCCN(c2nccc(OC)n2)CC1 58283584 LOJVIZNVUOEKIB-UHFFFAOYSA-N 264.329 0.934 0 40 CCAB CON(C)C(=O)c1cc(S(N)(=O)=O)c(C)cc1C 49475320 QEPQEYPMNKECLA-UHFFFAOYSA-N 272.326 0.584 0 40 CCAB Cc1ccc(CNC(=O)C[S@@](=O)CC(=O)O)cc1 5363058 CUWXNCKFXYYJLE-SFHVURJKSA-N 269.322 0.445 0 40 CCAB O=C(O)[C@@H](CO)n1c(=S)[nH]c2ccsc2c1=O 67341258 BFAHNKSBTTVFME-RXMQYKEDSA-N 272.307 0.739 0 40 CCAB COc1ccnc(N2CCN(C(=O)CCSC)CC2)n1 69348506 KQPWOHLXGZBPIR-UHFFFAOYSA-N 296.396 0.887 0 40 CCAB CC[C@@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 8342997 RXJBGDCPQQZIMF-SSDOTTSWSA-N 269.326 0.933 0 40 CCAB COCCN1CCN([C@@H](C)C(=O)N2CCCC2)C[C@@H]1C 69976778 GYTGFTDAFIYKHN-KBPBESRZSA-N 283.416 0.650 0 40 CCAB Cc1cccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)c1 20156422 BVZVESOJEIPGKJ-UHFFFAOYSA-N 260.249 0.461 0 40 CCAB CN(C)C(=O)c1ccc(N2CCC[C@@H](OCCO)C2)nc1 71908982 BDJYOBFCXNLIJF-CYBMUJFWSA-N 293.367 0.761 0 40 CCAB CC1(C)OC[C@H](CNC(=O)Nc2nncs2)O1 84673891 IYMCNFGJLIVGFW-LURJTMIESA-N 258.303 0.811 0 40 CCAB CCc1nnsc1C(=O)NCCc1cncn1C 97163984 HPNMYLNWGBLUAX-UHFFFAOYSA-N 265.342 0.807 0 40 CCAB CC(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)O)C1 72344437 UJRYOEPTQRRQHB-CYBMUJFWSA-N 277.324 0.447 0 40 CCAB C[C@H](N1CCN(S(C)(=O)=O)CC1)C(F)(F)F 98018574 VYTJPXRQWXJDBJ-ZETCQYMHSA-N 260.281 0.514 0 40 CCAB Nc1ncc(Cl)cc1S(=O)(=O)N1CCC(N)CC1 95996577 AFBPYVNSRHSPKD-UHFFFAOYSA-N 290.776 0.429 0 40 CCAB Cc1ccc(OC[C@H](O)Cn2cnc([S@](C)=O)n2)cc1 95974847 SDXHJLAWDRWCTM-BIBXISHDSA-N 295.364 0.764 0 40 CCAB CC(C)(C(=O)NCCS(N)(=O)=O)c1ccc(F)cc1 89761846 SAUTTWZLZRDESU-UHFFFAOYSA-N 288.344 0.508 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)N[C@H](C)c1nncn1C 89904424 WJJLDQAASMNAFE-NXEZZACHSA-N 277.332 0.461 0 40 CCAB COC(=O)CS(=O)(=O)c1ccc(F)cc1F 37381737 PPMSDQAYVYMDPF-UHFFFAOYSA-N 250.222 0.912 0 40 CCAB OC[C@@H]1CCCCN1Cc1ccnc(N2CCOCC2)n1 72397388 GKPHHZDAPWOKOK-AWEZNQCLSA-N 292.383 0.660 0 40 CCAB OCc1cc(I)cc(CO)n1 34236333 LDXQIUGIOABMJH-UHFFFAOYSA-N 265.050 0.671 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(CN)CO)cc1 217988506 DTABIPZCLINBAH-NWDGAFQWSA-N 255.339 0.478 0 40 CCAB N[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218002860 HGEDWJUOQXQQMS-UWVGGRQHSA-N 261.730 0.576 0 40 CCAB CNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1 72241793 UJRBJCPSHZLPIW-NWDGAFQWSA-N 266.272 0.470 0 40 CCAB Cc1cnc(N)nc1[C@@H]1CCCN(S(C)(=O)=O)C1 72357099 MZZJKEFOBZOTQU-SECBINFHSA-N 270.358 0.506 0 40 CCAB Cn1ncc(C(=O)N2CC[C@H](C(=O)O)C2)c1-n1cccc1 62118573 ASSWEIVILKYOKX-JTQLQIEISA-N 288.307 0.758 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC[C@H](C(=O)O)C1 62119868 ZZOYUEYFRJIFLT-QMMMGPOBSA-N 274.298 0.387 0 40 CCAB CCOC(=O)C1CCN(C(=O)CN2CCCC2)CC1 48343281 IXTPPYUYMMYKDH-UHFFFAOYSA-N 268.357 0.884 0 40 CCAB Cc1cccn(CC(=O)N2CCC(C(=O)O)CC2)c1=O 49751691 YRYGZVXLFLMGGV-UHFFFAOYSA-N 278.308 0.480 0 40 CCAB Cc1nnnn1-c1ccc(C(=O)Nc2nc[nH]n2)cc1 95479295 JEDYIIUVQLNLQG-UHFFFAOYSA-N 270.256 0.341 0 40 CCAB O=C([C@@H]1C[C@]12C(=O)Nc1ccccc12)N1CCC(O)CC1 96243404 MFAFZUOQAPAEMQ-BLLLJJGKSA-N 286.331 0.880 0 40 CCAB CN(C)C(=O)N1CCN2C[C@@H](OCC3CC3)C[C@@H]2C1 96055004 NWTFFHSNFADDTI-OLZOCXBDSA-N 267.373 0.853 0 40 CCAB O=C(NC[C@@H]1CC[C@@]2(CNCCOC2)O1)c1cccnc1 96052389 SGLRJNAUPFIAPZ-ZFWWWQNUSA-N 291.351 0.349 0 40 CCAB CN1C[C@@H]2CN(C(=O)N3CCOCC3)CCN2C(C)(C)C1 253405443 SJTCICPZUMMJPQ-CYBMUJFWSA-N 296.415 0.149 0 40 CCAB biogenic,in-vitro COc1cccc(CC(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c1 257235752 GZGHIIKMSJKRPZ-UMVBOHGHSA-N 279.336 0.628 0 40 CCAB CN1C[C@H](CO)CC12CN(Cc1ccc(CO)cc1)C2 585093919 PHXPTRVFTZBWDQ-OAHLLOKOSA-N 276.380 0.677 0 40 CCAB C[C@H]1CN(C(=O)c2cnn3cccnc23)C[C@H](C)O1 44005425 OXKPFAILYIEABP-UWVGGRQHSA-N 260.297 0.979 0 40 CCAB O=C(N[C@@H]1CCN(C2CC2)C1)c1ccnc(-n2cncn2)c1 57554676 XLJSITDXNNZDHG-GFCCVEGCSA-N 298.350 0.629 0 40 CCAB Cc1oncc1C(=O)NC[C@]1(OCCO)CCSC1 1565522277 XBIBCIPBWLOUGA-GFCCVEGCSA-N 286.353 0.597 0 40 CCAB CC[C@@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@H]1N(C)C 89948331 YHEIECBIDZNDOR-GHMZBOCLSA-N 267.373 0.311 0 40 CCAB O=C(NCCn1cccnc1=O)[C@H]1CCc2ccccc2O1 675007577 GDHDDUFRODIKCK-CQSZACIVSA-N 299.330 0.753 0 40 CCAB CCc1nc(CN2C(=O)[C@H]3CCCCN3C2=O)no1 89290012 DYYJDVWKWLMWBI-MRVPVSSYSA-N 264.285 0.949 0 40 CCAB COC[C@@H](NC(=O)c1cccc(Cl)c1F)C(N)=O 89378464 KHLJGCOCWRPBCP-MRVPVSSYSA-N 274.679 0.709 0 40 CCAB O=S1(=O)CCC(CNc2ncc(F)cn2)CC1 97021630 LUJQYIZOKBOANB-UHFFFAOYSA-N 259.306 0.852 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1ccc(F)cc1 9912105 CYDWVVOOZTUFLY-NSHDSACASA-N 268.288 0.329 0 40 CCAB Cc1nsc(N2CC[C@@H](N3CCOC3=O)C2)n1 853810266 UPQGFNMDOCJBRE-MRVPVSSYSA-N 254.315 0.877 0 40 CCAB N[C@H]1N=C2N=CC(c3ccc(Cl)cc3)=N[C@H]2C(=O)N1 14982031 VWXZQERYUWUOJS-SKDRFNHKSA-N 275.699 0.353 0 40 CCAB C[C@@H](NC(=O)C[C@@H](NCCO)C(=O)O)c1ccccc1 16737535 QLNSYTMSXJSFRR-ZYHUDNBSSA-N 280.324 0.289 0 40 CCAB CCOC(=O)[C@H]1CNC[C@]12COc1ccccc1C(=O)N2 19530478 RSMVICFNLKXYOE-ABAIWWIYSA-N 290.319 0.330 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@]2(C)C(=O)N(C)C)no1 19746764 VZFPMQMKFSNVDM-CQSZACIVSA-N 294.355 0.864 0 40 CCAB CCOC(=O)c1cnc(NN)nc1C(F)(F)F 2568768 AACBTFTUFBNVJJ-UHFFFAOYSA-N 250.180 0.958 0 40 CCAB O=C(/C=C/c1ccco1)N1CC[C@H](N2C(=O)CNC2=O)C1 585331041 AHAVTKLIXUZZHN-FSIBCCDJSA-N 289.291 0.446 0 40 CCAB CN1C(=O)[C@H]2CN(c3nc4cnccc4s3)C[C@@H]2C1=O 1888842807 FZLFZXJHRMOWRW-YUMQZZPRSA-N 288.332 0.742 0 40 CCAB C[C@H](NC(=O)[C@H]1C[C@H](O)CN1)c1ccc(F)c(F)c1 37015106 OOYOBXMUKVWPIW-QOSJWCAFSA-N 270.279 0.865 0 40 CCAB CN1C[C@]2(COCC1=O)CN(Cc1ccncc1)CCO2 2037981171 XUVCOKVMHIPZLP-OAHLLOKOSA-N 291.351 0.141 0 40 CCAB COC[C@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)Cc2cn(C)nc21 1142640367 WZSLYOPXPNNAAY-NDBYEHHHSA-N 291.351 0.385 0 40 CCAB CC(=O)N1C[C@@H]2C[C@@H](C(=O)NCC3CC3)N(C(C)C)[C@@H]2C1 2055751270 BPOFTPPILWLPOZ-SOUVJXGZSA-N 293.411 0.842 0 40 CCAB Cc1c(CN[C@H]2CCc3onc(CO)c3C2)cnn1C 2055731608 JNPZLOHGAWRXKR-NSHDSACASA-N 276.340 0.856 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]2OCc4ccccc4N2C(=O)[C@H]13 2129253 JAKDDXGVWGWOEV-SEQRPAEDSA-N 299.282 0.914 0 40 CCAB biogenic CS(=O)(=O)CCC(=O)Nc1ccc2c(c1)CCC(=O)N2 40087333 LGZYWMMDQSNRSA-UHFFFAOYSA-N 296.348 0.945 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1 20223890 BTXHHMJYPDIGAO-UHFFFAOYSA-N 296.348 0.999 0 40 CCAB in-vitro COC(=O)[C@H]1CCCCN1C(=O)C(=O)Nc1cc(C)on1 50608098 VYECTKSCZXWFNL-SECBINFHSA-N 295.295 0.476 0 40 CCAB COc1ccc(NC(=O)[C@H](C)S(C)(=O)=O)cn1 40540857 LUKLZAMBLPWRNA-ZETCQYMHSA-N 258.299 0.462 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)C[C@@H](C)O1 32726807 DDMBQBDKPCYVSL-GMTAPVOTSA-N 266.341 0.633 0 40 CCAB CCOC(=O)CNC(=O)c1cc(-c2cnn(C)c2C)on1 2732591 KMQRTIKHTAXNKG-UHFFFAOYSA-N 292.295 0.676 0 40 CCAB CCn1c(SCC(N)=O)nnc1-c1cnccn1 533166 YIDQASVEMQTRRV-UHFFFAOYSA-N 264.314 0.332 0 40 CCAB O=C1CC[C@@H](C(=O)N2CCC[C@H]2c2noc(C3CC3)n2)N1 76044570 VWNFMCWHOLLBGB-UWVGGRQHSA-N 290.323 0.889 0 40 CCAB CCOC(=O)[C@H](COC)[C@@H](C(=O)CC)C(=O)OCC 1707726 PZTGQENGIHOALM-KOLCDFICSA-N 274.313 0.971 0 40 CCAB COc1ccc(NC(=O)N[C@@H]2CCC[C@H]2C(N)=O)cn1 78936680 JVQREIASBBBMNL-NXEZZACHSA-N 278.312 0.866 0 40 CCAB COC[C@@](C)(NC(=O)[C@H]1CN(C)CCO1)c1ccccc1 79972801 KIBXWKAREMFJJC-GDBMZVCRSA-N 292.379 0.995 0 40 CCAB CC(C)Cc1noc(CN2CCN(CCO)CC2)n1 42666348 MCMMCFNHWSPLBU-UHFFFAOYSA-N 268.361 0.378 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCCCn1ccnc1 101792293 XKOJXENWDLLGAY-RNJOBUHISA-N 289.335 0.912 0 40 CCAB COC(=O)C[C@H]1CN(Cc2ccccn2)CCO1 83884706 YPOUBFXTSNEFTC-LBPRGKRZSA-N 250.298 0.846 0 40 CCAB CC[C@H](C)NC(=O)CN1CCN(C(=O)[C@@H](CC)OC)CC1 58015398 SYDIUUVWFDHXBO-QWHCGFSZSA-N 299.415 0.470 0 40 CCAB Cc1cc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)on1 44721474 BPTUJIAIMZSZRE-QMMMGPOBSA-N 258.299 0.148 0 40 CCAB O=C(Cc1cc(=O)n2ncnc2[nH]1)NCc1ccccc1 101432329 YURSSTSXZVKVGL-UHFFFAOYSA-N 283.291 0.277 0 40 CCAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1N 54962374 GQJOKDVZCWTBHR-WHCZJHEKSA-N 281.308 0.160 0 40 CCAB C[C@H](C(=O)N1CCN(Cc2ccco2)CC1)n1cncn1 44908895 YIABUMGEYQWNDL-GFCCVEGCSA-N 289.339 0.777 0 40 CCAB CNC(=O)CN(C)C(=O)CCCc1nc(C(C)(C)C)no1 36396320 GZPHLFJKRKWIKV-UHFFFAOYSA-N 296.371 0.894 0 40 CCAB CC(=O)Nc1cccc(NS(=O)(=O)CCN)c1 11570281 RDWUCWKHGRSZAE-UHFFFAOYSA-N 257.315 0.345 0 40 CCAB O=C(CCn1ccc(=O)[nH]c1=O)N1CCc2ccccc2C1 28284259 OHHAMJYEEQFYCD-UHFFFAOYSA-N 299.330 0.512 0 40 CCAB O=C1CN(C(=O)Nc2ccn(Cc3ccccc3)n2)CCN1 48326424 RZSCXXSDLNHREW-UHFFFAOYSA-N 299.334 0.895 0 40 CCAB CCOCCCNS(=O)(=O)c1cnn(C)c1C 28577564 GLDRLDCNEKQKLQ-UHFFFAOYSA-N 261.347 0.433 0 40 CCAB CCCCn1nnnc1CN[C@@H](C)Cn1cccn1 65593995 MBPYHPVWDQJSLK-NSHDSACASA-N 263.349 0.848 0 40 CCAB NC(=O)CCN1CCN(C(=O)c2ccc(F)cc2F)CC1 65612127 PSPVJJIDPIWVNJ-UHFFFAOYSA-N 297.305 0.598 0 40 CCAB COC(=O)c1ccc(CNC(=O)CCNC(C)=O)cc1 9113819 UCJNICXMSOOTST-UHFFFAOYSA-N 278.308 0.616 0 40 CCAB CCOC(=O)c1nn(CC(=O)NC)c2ccccc12 96137128 CPAGDDMOUKBBAV-UHFFFAOYSA-N 261.281 0.959 0 40 CCAB COCCN1C[C@H](C(=O)N2CCOCC2(C)C)CC1=O 68379823 XZDKFWAAUWPDGZ-LLVKDONJSA-N 284.356 0.119 0 40 CCAB COc1ccc(C(=O)N2CCC(C(N)=O)CC2)c(O)c1 19836660 NCYLCWWNHIUIPQ-UHFFFAOYSA-N 278.308 0.738 0 40 CCAB C[C@@H](C(=O)NCCC1=CCCCC1)N1CCNC(=O)C1 71805604 ZQLNSUPCUIQCQU-LBPRGKRZSA-N 279.384 0.813 0 40 CCAB CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)NCC1CC1 69597820 ADKLQASUSHEHCD-CABCVRRESA-N 293.411 0.988 0 40 CCAB CCNC(=O)CN(C)C(=O)[C@@H]1Cc2ccccc2C(=O)O1 69507848 WNFBIAALXZXCDH-LBPRGKRZSA-N 290.319 0.363 0 40 CCAB COc1cccc(S(=O)(=O)CCN(C)CCO)c1 69600504 XCXUIUGWQZRDLH-UHFFFAOYSA-N 273.354 0.393 0 40 CCAB O=C(CN1CCC[C@@H]1Cn1cncn1)Nc1nncs1 69701236 BCUHMWIRTOLXLN-SECBINFHSA-N 293.356 0.233 0 40 CCAB CCOCC(=O)Nc1ccc(OC)c(-n2cnnn2)c1 72295503 LEVPSIFWRRXJSN-UHFFFAOYSA-N 277.284 0.646 0 40 CCAB CNC(=O)c1nc(COc2ccc(CC(N)=O)cc2)no1 32101265 PENBNQUEBWCDRH-UHFFFAOYSA-N 290.279 0.036 0 40 CCAB CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)CCOC 72300157 NLHXEPKGFHAECD-VXGBXAGGSA-N 276.402 0.521 0 40 CCAB Cc1cc(C)c(C(=O)NCCc2cnc[nH]2)c(=O)[nH]1 87544916 OUHBCAPVTHTPJR-UHFFFAOYSA-N 260.297 0.687 0 40 CCAB biogenic O=S1(=O)CCCN(Cc2cn3ccccc3n2)CC1 84606740 MVXKUQXDJPOJPS-UHFFFAOYSA-N 279.365 0.955 0 40 CCAB CCOC[C@H](O)CNc1nc2ccccc2c(=O)[nH]1 95400744 WRCDSDIWBXJURA-SECBINFHSA-N 263.297 0.732 0 40 CCAB C[C@H]1Sc2ccc(C(=O)NCC(=O)O)cc2NC1=O 98138248 VPGXSIKWQBFWFS-ZCFIWIBFSA-N 280.305 0.934 0 40 CCAB Cn1cc(C(=O)N[C@@H](C(N)=O)c2ccccc2)ccc1=O 95954196 XUDXAFMMKXREAZ-CYBMUJFWSA-N 285.303 0.342 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)NC[C@@H]1CCCO1 9995951 RWIYCAMBSYOXRU-JTQLQIEISA-N 288.307 0.087 0 40 CCAB O=C(NCCc1n[nH]c(=O)[nH]1)c1ccc(Cl)nc1 75092705 SUBVEGWVHUTCHE-UHFFFAOYSA-N 267.676 0.119 0 40 CCAB Cc1ccc(C(=O)NCCNc2ncccn2)c(=O)[nH]1 75119748 AIQLGOPQNUYTNW-UHFFFAOYSA-N 273.296 0.315 0 40 CCAB C[C@@H](NC(=O)N1CCCN(C)CC1)c1nncn1C 89913918 XPNNHUBKLMIKMQ-SNVBAGLBSA-N 266.349 0.223 0 40 CCAB CCNS(=O)(=O)N1CCC[C@@H](C(=O)OCC)C1 37023779 CCKNCKXJJGMNOG-SECBINFHSA-N 264.347 0.116 0 40 CCAB O=C1CN(C(=O)C2=Cc3ccccc3OC2)CCN1 32820562 AUUSWURPIYFXTM-UHFFFAOYSA-N 258.277 0.421 0 40 CCAB CCN(C(C)=O)[C@@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79417952 BDDXTFXJTCXMQO-OLZOCXBDSA-N 269.389 0.829 0 40 CCAB C[C@H]1CCc2[nH]c(=O)c(C(=O)NCCN(C)C)cc2C1 49551434 CMHBBGWEDVJULQ-JTQLQIEISA-N 277.368 0.791 0 40 CCAB CC[C@H](C(=O)N=c1nc[nH]n1C(C)(C)C)N1CCCC1=O 330444255 WPBCVFMUXUDBQS-SNVBAGLBSA-N 293.371 0.795 0 40 CCAB CS[C@@H](CO)[C@H](C)NC(=O)[C@@H]1CCCN(C)C1 96485622 LLLCCAMDOWWHLW-AXFHLTTASA-N 260.403 0.557 0 40 CCAB O=C(Cn1cccn1)N1CCC(Oc2cccnn2)CC1 96119353 MHZOFQQINNGHRK-UHFFFAOYSA-N 287.323 0.743 0 40 CCAB NC(=O)[C@H]1CCC[C@@H]1NC(=O)CCc1cccnc1 96440950 AICPDUWNXBRBBH-RYUDHWBXSA-N 261.325 0.784 0 40 CCAB CC(C)n1nc(CN2CCCC2=O)c2c1CN(CCO)C2 96259182 BYSMMIBUSJLOHN-UHFFFAOYSA-N 292.383 0.894 0 40 CCAB CN1CCOCC12CCN(C(=O)c1cnccn1)CC2 96074583 IDUSFTJFCRDYBT-UHFFFAOYSA-N 276.340 0.413 0 40 CCAB CNC(=O)CSC[C@@H]1CCCN(S(C)(=O)=O)C1 252500128 SNLYSUAHSBJSPX-SECBINFHSA-N 280.415 0.137 0 40 CCAB COc1cccc(O[C@H]2CCN(CC(=O)O)CC[C@@H]2O)c1 257223786 DYVNNHMCDXVROS-KBPBESRZSA-N 295.335 0.984 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2ccc3ccccc3n2)C[C@H]1O 257230220 GBITXKRZHYREHH-HUUCEWRRSA-N 285.347 0.982 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@](C)(O)C1CC1 96025827 NZMFGMAYOGOIGN-LBPRGKRZSA-N 287.385 0.476 0 40 CCAB CCNc1nc(Cl)nc(NC(C)(C)C(N)=O)n1 5853816 YUBYWFQJZICYNO-UHFFFAOYSA-N 258.713 0.633 0 40 CCAB in-vitro CNC(=O)NC(=O)COC(=O)c1cn(C)c2ccccc12 5703528 RTOZPBDWBQTNLU-UHFFFAOYSA-N 289.291 0.791 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](CCSCC(=O)O)C(N)=O 5714320 AIANNZNRSOGYMJ-ZETCQYMHSA-N 292.357 0.573 0 40 CCAB Cc1ccc(S(=O)(=O)NN2CCN(C)CC2)cc1 5545657 PQGQDKKMWVIXAX-UHFFFAOYSA-N 269.370 0.436 0 40 CCAB O=C(O)CSc1nnnn1Cc1ccccc1 13609206 ZTTIFJBXELKJMC-UHFFFAOYSA-N 250.283 0.898 0 40 CCAB C[C@@H](NC(=O)c1ccccc1)C(=O)[C@H](S)C(=O)O 201118576 YBJVDTKIDYFSRE-XCBNKYQSSA-N 267.306 0.757 0 40 CCAB Cc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)c(C)c1 245026555 NAEAEFKFKLBJIF-UHFFFAOYSA-N 287.319 0.680 0 40 CCAB Cn1cc([C@@H]2CN(S(C)(=O)=O)C[C@H]2N)c2ccncc21 19290473 IJDNCRCIQNHTLL-NWDGAFQWSA-N 294.380 0.259 0 40 CCAB Cn1cccc(C(=O)N2CC(n3cc(C4CC4)nn3)C2)c1=O 585149180 PLPLTYKEVJPXRH-UHFFFAOYSA-N 299.334 0.551 0 40 CCAB Cc1nc(N2CC[C@@]3(C2)NC(=O)NC3=O)c2ccncc2n1 1888866969 KLJBSYWIKQUAHK-AWEZNQCLSA-N 298.306 0.122 0 40 CCAB O=C([C@@H]1CN(c2ncccc2F)CCO1)N1CCOCC1 1889096272 QNIIULFDKLBKSD-LBPRGKRZSA-N 295.314 0.285 0 40 CCAB O=C(CCNS(=O)(=O)c1ccccc1F)NC1CC1 15587092 ROPFPINFSDWEOE-UHFFFAOYSA-N 286.328 0.773 0 40 CCAB C[C@H](Nc1nn(C)c(=O)n(C)c1=O)c1ccc(F)cc1 9377890 BCFLRDNQAJIVJY-QMMMGPOBSA-N 278.287 0.791 0 40 CCAB CN1C[C@@]2(CCN(C(=O)C3CCOCC3)C2)COCC1=O 2037985135 YOJHUFZNSVTELW-OAHLLOKOSA-N 296.367 0.120 0 40 CCAB C[C@@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccccc1 84714582 ZFXDABMAYFZMKJ-PWSUYJOCSA-N 254.355 0.915 0 40 CCAB COCCN1C[C@@H]2CCN(C(=O)Cc3ccccn3)[C@H]2C1 1565544352 FLJGVBCVOJMUOD-ZFWWWQNUSA-N 289.379 0.803 0 40 CCAB OCCN1CCN(c2nccn3nc(C4CC4)cc23)CC1 631034606 YKTHMEKFLFQNTH-UHFFFAOYSA-N 287.367 0.721 0 40 CCAB NC(=O)C1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1 32717141 HRBXKMJIVUGBON-UHFFFAOYSA-N 293.367 0.461 0 40 CCAB Cn1c2c(c(=O)c3ccccc31)C[C@H]([C@@](C)(O)CO)O2 518609 FKPYMOUOELMBKI-DOMZBBRYSA-N 275.304 0.585 0 40 CCAB biogenic CCNC(=O)OCCN(C)CCOC(=O)NCC 1610199 QGGMIAOWBHXYPG-UHFFFAOYSA-N 261.322 0.410 0 40 CCAB COCCS(=O)(=O)N1CC(=O)Nc2ccccc21 61441618 RMCUEXPXEOIOAI-UHFFFAOYSA-N 270.310 0.421 0 40 CCAB O=C(O)CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2n1 37407995 IMYZRKTUJPEKKE-UHFFFAOYSA-N 250.214 0.055 0 40 CCAB in-vitro NC(=O)CSC1=N[C@@H]2C=Cc3nsnc3[C@@H]2N1 6613364 VUWFSIGZWLMWLZ-CLZZGJSISA-N 267.339 0.152 0 40 CCAB C[C@H]1CN(c2nc(Br)cnc2N)CCN1 6745330 IXVFIGMMPKAQFO-LURJTMIESA-N 272.150 0.619 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccncc2)[C@@H]2CCO[C@H]12 108536685 FEVCNOTZBNUNSR-QJPTWQEYSA-N 275.308 0.057 0 40 CCAB CCN(CCO)Cc1cc(=O)n2cc(C)ccc2n1 24671429 UXHCSLHIPCCQMF-UHFFFAOYSA-N 261.325 0.817 0 40 CCAB NC(=O)COC(=O)c1cnn(Cc2ccccc2)c1 25120288 PKRGOGHJBJESLL-UHFFFAOYSA-N 259.265 0.574 0 40 CCAB C[C@@H](C(=O)N1C[C@@H](N2CCOCC2)[C@H](C)C1)n1cncn1 107057421 ZXUIXPJVJKFOLF-FRRDWIJNSA-N 293.371 0.018 0 40 CCAB Cc1cn2nc(N3CCC[C@@H](C(N)=O)C3)sc2n1 26693181 UAJUSULIJGAMHJ-MRVPVSSYSA-N 265.342 0.801 0 40 CCAB CC(C)c1noc([C@H](C)N2CCN(CCO)CC2)n1 44584000 CGKQOZJUMYWLNY-NSHDSACASA-N 268.361 0.864 0 40 CCAB COC[C@@H](C)NC(=O)CN1CCCCCCC1=O 58280851 XTVUIZCSMPYFBU-LLVKDONJSA-N 256.346 0.930 0 40 CCAB CCc1cc(C(=O)N[C@H]2CCN(C(C)C)C2=O)[nH]n1 114696793 ZHLYEJOXJZICAH-JTQLQIEISA-N 264.329 0.711 0 40 CCAB CCn1cc(NC(=O)CCc2cnn(C)c2)c(C(N)=O)n1 28243662 QOINXGPYOUHUET-UHFFFAOYSA-N 290.327 0.307 0 40 CCAB O=C(Nc1cnc(-c2ccccc2)nc1)[C@H]1C[C@H](O)CN1 37031490 NLNMDTBDAYBAPS-QWHCGFSZSA-N 284.319 0.805 0 40 CCAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)C[C@H]1OC(C)=O 26899338 QAGMBTAACMQRSS-VWYCJHECSA-N 260.242 0.159 0 40 CCAB OCCN1CCN(Cc2nc(-c3cccs3)no2)CC1 48581543 DXJXEDZCVQHMLE-UHFFFAOYSA-N 294.380 0.908 0 40 CCAB C[C@@H](SCc1nnnn1-c1ccccc1)C(N)=O 48675306 YMCTWJIPHJSPOX-MRVPVSSYSA-N 263.326 0.769 0 40 CCAB CSc1nccc(NC[C@H]2CNCCOC2)n1 72163760 UUUFHWRZDLYZJZ-SECBINFHSA-N 254.359 0.846 0 40 CCAB Cc1ccccc1CN(C)CC(=O)N1CCNC1=O 13038284 LDQWZAKGZZZYNA-UHFFFAOYSA-N 261.325 0.979 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@@H]2CCOC2)c(=O)[nH]1 84072683 GBDIXHCTFQHQTE-SNVBAGLBSA-N 250.298 0.644 0 40 CCAB CC(C)(C)c1ncc(C(=O)NCCS(N)(=O)=O)s1 63094171 OXSFLGGRIGYTIA-UHFFFAOYSA-N 291.398 0.459 0 40 CCAB CC(C)(C)NS(=O)(=O)c1cccc(-n2cnnn2)c1 49392798 PIOUVBJTTADUNV-UHFFFAOYSA-N 281.341 0.739 0 40 CCAB COCCOCCCNS(=O)(=O)N1CCC[C@H](C)C1 65604333 QLDSOZDESVEFQK-LBPRGKRZSA-N 294.417 0.606 0 40 CCAB C[C@H](C(=O)N1CCC[C@H](n2cccn2)C1)n1cncn1 65611019 RAMCIIMDRGDLNX-NEPJUHHUSA-N 274.328 0.899 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N[C@@H]2CCCN[C@@H]2C)C1 91496872 VQHUWJJPTLIVMN-IJLUTSLNSA-N 275.418 0.693 0 40 CCAB COC[C@@H](C)NC(=O)Cn1cnc2cc(F)ccc2c1=O 9513953 QMWBVRMXPGTUIN-SECBINFHSA-N 293.298 0.687 0 40 CCAB Cc1ccn2ncc(C(=O)N[C@H](CO)C(C)C)c2n1 97047560 MXHSGIDKOVMIBZ-LLVKDONJSA-N 262.313 0.784 0 40 CCAB C[C@H](NC(=O)Cc1ccc2c(c1)OCCO2)C(=O)O 82241849 UYSLHJQDSFKRLG-QMMMGPOBSA-N 265.265 0.590 0 40 CCAB Cc1cc(N[C@@H]2CCc3ncnn3C2)n2ncnc2n1 72276363 RPSWKTKPEVGHAA-SECBINFHSA-N 270.300 0.451 0 40 CCAB O=C(NC1CC1)C(=O)N[C@H]1CCC[C@H]1n1ccnc1 72290252 VENJFMVVRIDNDT-WDEREUQCSA-N 262.313 0.372 0 40 CCAB Cc1ccc(C(=O)NC[C@H](C)N2CCCC2)c(=O)[nH]1 75123879 SPXIKBJVSITCPW-NSHDSACASA-N 263.341 0.897 0 40 CCAB Cc1ccc(C(=O)NC[C@@H](C)CN2CCCC2=O)c(=O)[nH]1 75124429 PVDOSHLFRMTTOM-SNVBAGLBSA-N 291.351 0.672 0 40 CCAB CN1C[C@@H](C(=O)Nc2cccc(-c3nncn3C)c2)CC1=O 33133133 YJFAEFZQVPXGID-NSHDSACASA-N 299.334 0.899 0 40 CCAB COC(=O)c1cnc(N2CCN(C(C)=O)CC2)cc1C 72223723 HWTYWPGMEJYZGT-UHFFFAOYSA-N 277.324 0.845 0 40 CCAB CN1CCC[C@@H](NC(=O)c2cccc(-n3cnnn3)c2)C1 78394507 MIYCHSNSJPSXPX-GFCCVEGCSA-N 286.339 0.486 0 40 CCAB O=C(c1cc([C@H]2CCCNC2)n[nH]1)N1CCOCC1 72348358 XRFSNDPCOWWNMT-JTQLQIEISA-N 264.329 0.349 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)C2(c3ccccc3)CC2)CCO1 72379591 AXIIRCJPVJYCKE-HNNXBMFYSA-N 288.347 0.821 0 40 CCAB CN(C)C(=O)N1CCC(C(=O)NCC2CC2)CC1 48031437 PENDBHCMTOCYFF-UHFFFAOYSA-N 253.346 0.906 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@@H](C)O)C[C@H]2C)[nH]n1 194018928 DERMASBAGICDFL-GHMZBOCLSA-N 266.345 0.245 0 40 CCAB COc1ncnc2c1CCN(Cc1nccn1C)CC2 96255557 DUMXBAVXBNCJSZ-UHFFFAOYSA-N 273.340 0.820 0 40 CCAB Cc1cc(C(=O)NCCC(=O)N2CCSCC2)n(C)n1 96192463 YBNPNFPBVHAKSS-UHFFFAOYSA-N 296.396 0.424 0 40 CCAB O=C(O)c1ccc2c(O)nc3c(C(=O)O)nnn3c2c1 96341508 FFVVDKHIMNXAED-UHFFFAOYSA-N 274.192 0.380 0 40 CCAB c1ncn(Cc2cnc3n2CCN(C[C@@H]2CCOC2)C3)n1 96201154 CRVFACQQGUIVLQ-LBPRGKRZSA-N 288.355 0.375 0 40 CCAB CN(C)[C@@H]1COC2(CCN(C(=O)c3cnccn3)CC2)C1 96047931 SZDJRLKQWBOBNQ-LBPRGKRZSA-N 290.367 0.802 0 40 CCAB O=C1COC2(CCN(Cc3cccnc3)CC2)CN1 96062125 VXRGAMAIYZJTBN-UHFFFAOYSA-N 261.325 0.563 0 40 CCAB CS(=O)(=O)N1CCC(c2cc(O)n3nccc3n2)CC1 257213781 CJBBURQZHRBQAE-UHFFFAOYSA-N 296.352 0.574 0 40 CCAB CC(C)S(=O)(=O)N(C)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 257235592 GYNCWKQVUYPMNO-IJLUTSLNSA-N 287.385 0.618 0 40 CCAB O=C(CN1CCC[C@@H](c2ccncn2)C1)N1CCOCC1 257318295 VNGRWROAXTUWBN-CYBMUJFWSA-N 290.367 0.515 0 40 CCAB Cc1ccsc1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1 257206392 BDEMGRXDEOZVFK-SNVBAGLBSA-N 281.381 0.546 0 40 CCAB COc1ncnc(OC)c1C(=O)N1CCC[C@@H]1CC(=O)O 262972659 OUBGGPWTYBEJSC-MRVPVSSYSA-N 295.295 0.573 0 40 CCAB NC(=O)CCN1CCC[C@@](O)(COc2ccc(F)cc2)C1 585269567 ZLHRHHGPBGLRDJ-HNNXBMFYSA-N 296.342 0.907 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)/C=C/CN(C)C)[C@H]1O 585290389 VTGIATZOWUOEPM-LZIVANDPSA-N 270.373 0.539 0 40 CCAB CCN1CCc2oc(C(=O)N[C@@H](C)COC)nc2C1 585112580 RLAFNPRPYGYBPX-VIFPVBQESA-N 267.329 0.817 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1cccnc1C 585277220 LBJKQYRXTOGUMR-OAHLLOKOSA-N 291.351 0.887 0 40 CCAB O=C(N[C@H]1CCCN(c2ncnc3[nH]cnc23)C1)C1CC1 1058096996 AIYBZFICVMUFAB-JTQLQIEISA-N 286.339 0.848 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccn1 36804835 BOZNGPOXKFEQRA-VIFPVBQESA-N 253.689 0.825 0 40 CCAB O=C1CN(C(=O)[C@H]2Cc3ccccc3S2)CCN1 57547764 WPHWWNHDRSYRSR-LLVKDONJSA-N 262.334 0.662 0 40 CCAB OC[C@]1(Cc2ccc(F)cc2)CN(C2COC2)CCO1 1615153403 DXANTNICMGOWOK-HNNXBMFYSA-N 281.327 0.830 0 40 CCAB C[C@@H](O)[C@@H](NC(=S)NCc1ccccc1)C(=O)O 12381091 UGXYCEPCYFBKDR-PSASIEDQSA-N 268.338 0.485 0 40 CCAB CN1C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1=O 18119709 WJVJWKWNMFUIGX-JQWIXIFHSA-N 286.287 0.177 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(Cc2cnn(C)c2)CCO1 19746865 IZWZIEJMAAETDM-ZDUSSCGKSA-N 266.345 0.099 0 40 CCAB CNC(=O)[C@]1(C)CN(Cc2cccnc2NC)CCO1 19746899 LKDVGNSXTCKHFW-AWEZNQCLSA-N 278.356 0.460 0 40 CCAB CS(=O)(=O)NCC[C@H]1CCCN1c1ncccn1 205698126 LZSILPQHCCTPLL-SNVBAGLBSA-N 270.358 0.385 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@@H](Oc2ccc(C)nn2)C1 225463465 FXMKEMUILXDUKO-GFCCVEGCSA-N 292.339 0.291 0 40 CCAB Cn1cccc1[C@@H](O)CNC(=O)NC1CCOCC1 225552820 RCFOXIIGVBWEPY-LBPRGKRZSA-N 267.329 0.537 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)N1CCC[C@@H](O)C1 575608534 OFDPTQBTXMAIAT-LLVKDONJSA-N 277.324 0.104 0 40 CCAB Cn1ccnc1N1CCN(C(=O)c2cccnc2)CC1 265775111 PJOORWXINNGFMM-UHFFFAOYSA-N 271.324 0.778 0 40 CCAB Nn1cnnc1SCC(=O)NCCc1ccccc1 415224 QDCUYHNWGPNFMU-UHFFFAOYSA-N 277.353 0.443 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccc(OC)cc1OC 9914920 ICLIMMRZURPIRU-SECBINFHSA-N 296.323 0.529 0 40 CCAB COCCNC(=O)[C@@H]1CCO[C@@H]2CCN(C(C)=O)C[C@H]21 2055719491 SUBNFKHCACSFCS-FRRDWIJNSA-N 284.356 0.023 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)n2nc3c(cc2=O)CCC3)n[nH]1 575620520 RVIHMNGNYSFFHJ-SECBINFHSA-N 287.323 0.963 0 40 CCAB COc1ccc2c(c1)[nH]c1c(=O)n(CCO)cnc12 490479 CPJGXJJVPCVFQE-UHFFFAOYSA-N 259.265 0.879 0 40 CCAB biogenic O=C(NCCc1ccccn1)[C@H]1CC(=O)N(CC2CC2)C1 40073994 XVVDLPSQVRGKBW-ZDUSSCGKSA-N 287.363 0.999 0 40 CCAB COCCNC(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1 40539940 RCCACGMGPGRBCA-SECBINFHSA-N 289.328 0.751 0 40 CCAB CS(=O)(=O)NC(=O)CCc1nc2ccccc2[nH]1 40543869 LUGPXEVPWJZRRX-UHFFFAOYSA-N 267.310 0.571 0 40 CCAB O=C(Cn1nc(Cl)nc1Cl)N1CCOCC1 544603 GTQMNSGFOUXPOV-UHFFFAOYSA-N 265.100 0.444 0 40 CCAB O=S1(=O)CC[C@H](O[C@@H](O)C(Cl)(Cl)Cl)C1 1061994 KMYVMMWCYWUEPZ-CRCLSJGQSA-N 283.560 0.879 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1nccs1 2197252 NSFOMNPJDARFJO-UHFFFAOYSA-N 256.331 0.150 0 40 CCAB Cc1ccc2nc(CSc3nnnn3C)cc(=O)n2c1 4807533 YHQGVNFKCPEMTM-UHFFFAOYSA-N 288.336 0.819 0 40 CCAB COc1cccc(CNC(=O)[C@@H]2CCC(=O)NC2)c1 47743422 SWATVGLQNICAFU-LLVKDONJSA-N 262.309 0.838 0 40 CCAB CC(=O)N1CCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1 34926351 KKWLWXWVUPRSIJ-NXEZZACHSA-N 268.313 0.034 0 40 CCAB C[C@@H](OC(=O)c1cnn(-c2ccccc2)c1)C(N)=O 25122716 LXEVHEHLHZLYTN-SECBINFHSA-N 259.265 0.903 0 40 CCAB CC(C)CNC(=O)[C@@H](C)N1CCN(C[C@H]2CCOC2)CC1 84544290 ASIVYRRXNYXOHD-HUUCEWRRSA-N 297.443 0.801 0 40 CCAB C[C@H](CCc1ccccc1)NC(=O)CN1CCNC(=O)C1 57450382 QEFGHDDJUUTTPN-CYBMUJFWSA-N 289.379 0.556 0 40 CCAB CNC(=O)[C@@H]1CCC[C@@]12CCN(S(=O)(=O)C1CC1)C2 108528937 KIVWPGFXSIYTQH-AAEUAGOBSA-N 286.397 0.717 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@@H]2CCCO2)CC1 58283537 FSWCOHLQYRSRKR-FRRDWIJNSA-N 252.358 0.966 0 40 CCAB Cc1ccnc(OCC(=O)NCCCn2ccnc2)n1 56906922 JTIRVBLIFYJXOF-UHFFFAOYSA-N 275.312 0.567 0 40 CCAB CCNC(=O)NC(=O)CSc1nnc(C)n1CC 58328739 JFGLJPSFUZLGJP-UHFFFAOYSA-N 271.346 0.544 0 40 CCAB N[C@@H](CNS(=O)(=O)c1cc[nH]c1)c1ccccc1 36297550 TXAPHUUSMQXUKF-LBPRGKRZSA-N 265.338 0.993 0 40 CCAB CC(C)CNC(=O)CN1C(=O)N[C@H](CC(C)C)C1=O 3487460 NHAIHBPGDRCPFZ-SNVBAGLBSA-N 269.345 0.725 0 40 CCAB Cc1nnc(NC(=O)C[C@H]2CCS(=O)(=O)C2)s1 4392562 SSLYCRUBJXGSTF-SSDOTTSWSA-N 275.355 0.610 0 40 CCAB COCCCNC(=O)c1ccc(-n2nnnc2C)cc1 71285331 UZXJXZHSHHRRQH-UHFFFAOYSA-N 275.312 0.737 0 40 CCAB COCC[C@@H](C)S(=O)(=O)NCCN1CCCCC1 96006798 NZBAHMXBOPCVQT-GFCCVEGCSA-N 278.418 0.817 0 40 CCAB O=C(Cn1cc(F)ccc1=O)NCc1ccco1 71516192 IZBFCISKMIJUNI-UHFFFAOYSA-N 250.229 0.897 0 40 CCAB N[C@H]1CCc2ccc(S(=O)(=O)N3CCOCC3)cc21 19746047 RXBBXEVXPIYHLT-ZDUSSCGKSA-N 282.365 0.654 0 40 CCAB CNC(=O)[C@@H](C)Sc1nnnn1-c1ccccc1OC 9377893 ULFHXSIMWHKRAH-MRVPVSSYSA-N 293.352 0.898 0 40 CCAB O=C(c1cn[nH]c1)N1CCn2c(nnc2C(F)(F)F)C1 81528928 IMTSDSFNIPMTFT-UHFFFAOYSA-N 286.217 0.676 0 40 CCAB O=C(O)CCCC(=O)NCCCN1CCCC1=O 16989572 SRCZULSALFQEIS-UHFFFAOYSA-N 256.302 0.370 0 40 CCAB CS(=O)(=O)CCCN1CCN(c2nccs2)CC1 69327754 KQVGAGMXEYHVTC-UHFFFAOYSA-N 289.426 0.700 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)c2cccnc2)[C@@H]1CN 70177207 LOQVXMYLCLHXAP-CMPLNLGQSA-N 269.370 0.830 0 40 CCAB Cc1ccnc(NS(=O)(=O)c2cc(C(N)=O)n(C)c2)c1 69673641 QLIBJIHFZNREBN-UHFFFAOYSA-N 294.336 0.628 0 40 CCAB CC(C)=CC(=O)O[C@H](C)C(=O)N1CCC[C@@H](C(N)=O)C1 95948032 ZYOYMDGHOYJSAK-GHMZBOCLSA-N 282.340 0.608 0 40 CCAB CC(C)c1nsc(N2CCS(=O)(=O)CC2)n1 89893704 LHPBLOHHZICQNM-UHFFFAOYSA-N 261.372 0.896 0 40 CCAB CCCNC(=O)c1nsc(C(=O)NC2CC2)c1N 67334945 AMRRYAROMQFQGG-UHFFFAOYSA-N 268.342 0.757 0 40 CCAB CCOc1ccc(CNC(=O)C(=O)NCCOC)cc1 408706815 FCRKPRCFMBNCSN-UHFFFAOYSA-N 280.324 0.464 0 40 CCAB Cc1snnc1C(=O)NCCCN1CCOCC1 72239939 YHUTXCBYOMKIQB-UHFFFAOYSA-N 270.358 0.299 0 40 CCAB COc1cc2c(cc1OC)[C@H]1CN(C)C[C@]1(C(=O)O)NC2 217674753 YBJHYAYHGCNOSS-ABAIWWIYSA-N 292.335 0.659 0 40 CCAB Cc1nccc(N2CCC[C@H]2CCNS(C)(=O)=O)n1 72369094 MOWPDVPLQFYONY-NSHDSACASA-N 284.385 0.693 0 40 CCAB CCC[C@H](C)NC(=O)CN(C)S(=O)(=O)N(C)C 225963298 KSSCOFDFBJPXQT-VIFPVBQESA-N 265.379 0.029 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@@H](Oc2cnccn2)C1 225793578 HLWWTQSCGDQEJU-SECBINFHSA-N 291.336 0.930 0 40 CCAB Cc1cccc(CN2CC3(CCNCC3)OCC2=O)n1 96070226 OPTGFSLWHPRKIH-UHFFFAOYSA-N 275.352 0.871 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)CCc2ccc(F)cc2)CCO1 97238536 AAFWHERSIZBFHH-CYBMUJFWSA-N 294.326 0.732 0 40 CCAB CN(C)CC(=O)N1CCc2onc(Cn3ccnc3)c2C1 96084856 PMKOTSBQGGTNDI-UHFFFAOYSA-N 289.339 0.366 0 40 CCAB C[C@@H]1CN(c2cc(NCC3CC3)ncn2)CCS1(=O)=O 97378414 KQLBKVOAVVHYJY-SNVBAGLBSA-N 296.396 0.922 0 40 CCAB O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1ccc2c(c1)OCO2 257261504 LHQLFWXWTDYTSC-JTNHKYCSSA-N 293.319 0.810 0 40 CCAB N=C1O[C@@H]2CSC[C@@H]2N1C(=O)c1cnccn1 257219906 DITFCPDSUKXPPV-JGVFFNPUSA-N 250.283 0.368 0 40 CCAB Cc1ccc(Nc2nccc(C3CN(CC(N)=O)C3)n2)nc1 257273034 NEYGELALHGABQJ-UHFFFAOYSA-N 298.350 0.808 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1cccnc1C 585277214 LBJKQYRXTOGUMR-HNNXBMFYSA-N 291.351 0.887 0 40 CCAB CCCN(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 63766310 POOAPPCJIDGKMJ-UHFFFAOYSA-N 297.336 0.247 0 40 CCAB CC(C)n1nc(N)cc1C(=O)NC[C@H]1CCCO1 685936488 AKAONBYECDHZOX-SECBINFHSA-N 252.318 0.955 0 40 CCAB CC(=O)NCCNc1cc(N2CCCC2)nc(C)n1 36708047 AORCCXHULMPPOU-UHFFFAOYSA-N 263.345 0.933 0 40 CCAB C[C@@H](NC(=O)Nc1nncs1)C(=O)NCC(F)(F)F 49357508 LCQAUYRHSDYQFF-SCSAIBSYSA-N 297.262 0.727 0 40 CCAB CN1C[C@H](NC(=O)c2c(F)cccc2F)CC1=O 75158367 BBMJZORWXOFUID-SSDOTTSWSA-N 254.236 0.925 0 40 CCAB C[C@@H]1C[C@@H](N2CCCC[C@@H]2Cn2cncn2)C(=O)O1 75131947 QBOLTWQRSNWQDA-IJLUTSLNSA-N 264.329 0.837 0 40 CCAB COC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1O 9935942 PNARCDNGCUJNDN-UHFFFAOYSA-N 290.201 0.873 0 40 CCAB Cc1cc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)nn1C 16990109 NJSODCCAJXQACU-OEIWMXHLSA-N 261.281 0.395 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1 19496168 GKHUOBDFRYDDAG-PWSUYJOCSA-N 286.397 0.883 0 40 CCAB CSCC[C@H](N)C(=O)N1CCC[C@@H](Cn2ccnn2)C1 157943333 RIQFVNRKIRRFAN-NEPJUHHUSA-N 297.428 0.597 0 40 CCAB CC(C)S(=O)(=O)N1CC(Oc2nccs2)C1 208032638 OGEHMEGGHDDVFT-UHFFFAOYSA-N 262.356 0.944 0 40 CCAB CCCOC(=O)c1ccc(NC(=O)Cn2cnnn2)cc1 14665198 YKMXDWALOBLZPB-UHFFFAOYSA-N 289.295 0.879 0 40 CCAB COc1ccc(C2=NO[C@H]3[C@H]2C(=O)[C@@H]2OC[C@H]3O2)cc1 12420510 LEMKRLXDXXQHNC-DMTCVQMQSA-N 275.260 0.739 0 40 CCAB COc1cc(CNCCO)cc(Cl)c1OCC(N)=O 8470038 QEALEKYFGLXJRO-UHFFFAOYSA-N 288.731 0.295 0 40 CCAB CN(C)C(=O)CNS(=O)(=O)c1ccc(F)c(F)c1 8516484 LNRZQJGYRZTURD-UHFFFAOYSA-N 278.280 0.331 0 40 CCAB CCOc1ccc2nnc(CNC(=O)c3cccnc3)n2n1 240068138 SJOLFECMHVIYPX-UHFFFAOYSA-N 298.306 0.848 0 40 CCAB CN1C[C@@]2(CCN(C(=O)c3cncs3)C2)COCC1=O 2037984548 FJNBDEBJHZXISK-CYBMUJFWSA-N 295.364 0.464 0 40 CCAB CNC(=O)[C@@H]1CCO[C@@H]2CCN(C(=O)C3(F)CC3)C[C@@H]21 1565542469 DHJYIXJFQOJNRD-GMTAPVOTSA-N 284.331 0.488 0 40 CCAB Cc1nc2ccccc2n1CC(=O)N1CCNC1=O 5627755 TZBGBPICMKXENU-UHFFFAOYSA-N 258.281 0.897 0 40 CCAB O=C(Cn1cccn1)NCCNC(=O)c1ccccc1 31051747 GTVULDSCPPOIJI-UHFFFAOYSA-N 272.308 0.429 0 40 CCAB C[C@@]1([C@@H]2CCCN(Cc3ccccn3)C2)NC(=O)NC1=O 76059140 ATHPUBASIANEFK-ABAIWWIYSA-N 288.351 0.892 0 40 CCAB COc1ccc(S(N)(=O)=O)c(OC)c1C(=O)O 22148795 CORYOSUAETTXGO-UHFFFAOYSA-N 261.255 0.049 0 40 CCAB CCCC[S@@](=N)(=O)CC[C@@H](N)P(=O)(O)O 1584386 OJAKPNGDSHOYDI-NZFNHWASSA-N 258.280 0.686 0 40 CCAB CCN1CCC[C@H]1CNC(=O)CNC(=O)C(C)(C)C 41975053 IIKQQADHQMXUKD-NSHDSACASA-N 269.389 0.749 0 40 CCAB COC(=O)[C@]1(C)C[C@@H](C(=O)O)[C@@H](c2cccnc2)N1 12336735 YQZASYRAFUKXSG-BREBYQMCSA-N 264.281 0.749 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)Nc1ccc(C(N)=O)cc1 12397518 RSHIDSYRAHCPLJ-UHFFFAOYSA-N 288.263 0.470 0 40 CCAB CNC(=O)NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 106024308 XPKRBIDHIXFQFR-GUBZILKMSA-N 268.313 0.812 0 40 CCAB COc1ccc(CNC(=O)Cn2cncn2)cc1OC 1399766 LQYKUMZVIPFTIC-UHFFFAOYSA-N 276.296 0.612 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)N1CCC[C@H](C(=O)OCC)C1 55421870 IXFKDHTYCDIYLF-MNOVXSKESA-N 299.371 0.496 0 40 CCAB Cc1noc(CN2CCN(C(=O)c3ccoc3)CC2)n1 27585260 HNIHBBZCLURSEQ-UHFFFAOYSA-N 276.296 0.929 0 40 CCAB Cn1ccnc1[C@](O)(CC(=O)NC1CC1)C(F)(F)F 44896034 NCVGWRQWZQQILA-SNVBAGLBSA-N 277.246 0.839 0 40 CCAB COC[C@@H](C)NC(=O)Nc1cccc(C(N)=O)c1 58282917 XZPGQBGMVSOXMA-MRVPVSSYSA-N 251.286 0.942 0 40 CCAB Cn1ccc(C(=O)NCCNc2cnccn2)cc1=O 44915355 WIHQEGQDNXQEDQ-UHFFFAOYSA-N 273.296 0.017 0 40 CCAB COc1ccc(C2=NN[C@@H](C(=O)O)C2)cc1OC 68604935 WYHKXGARDDHISQ-SECBINFHSA-N 250.254 0.854 0 40 CCAB CN1CC[C@](O)(c2ccccc2)[C@@H](C2(O)CCNCC2)C1 409444119 IJTAYSRETIZKPK-WBVHZDCISA-N 290.407 0.940 0 40 CCAB O=C(NC[C@H](O)c1cccc(F)c1)c1ccc[nH]c1=O 49290247 KEMHLGOVNSRFDB-LBPRGKRZSA-N 276.267 0.977 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)O)CC1 4218341 KSOBUALYXXFMAH-UHFFFAOYSA-N 288.325 0.777 0 40 CCAB N=C1NS(=O)(=O)N[C@H]1c1ccc(Br)cc1 4477754 ZZNOUZNCBMFVNB-ZETCQYMHSA-N 290.142 0.905 0 40 CCAB Cc1ccc(C(=O)NCCCN2CCOCC2)cn1 19797508 XCHQRSVSCLFOQL-UHFFFAOYSA-N 263.341 0.842 0 40 CCAB CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)CCC 67874592 GBAPJDYHCOGTJY-JTQLQIEISA-N 283.415 0.625 0 40 CCAB NC(=O)c1ccsc1NC(=O)CSc1ncn[nH]1 7603518 JVENGIHWHCEXOC-UHFFFAOYSA-N 283.338 0.696 0 40 CCAB in-vitro CC(C)(C)OC(=O)NCCN1C[C@H](C(=O)O)CC1=O 22014094 RQIMNWCKEGTHJK-MRVPVSSYSA-N 272.301 0.444 0 40 CCAB O=C([C@H]1CCCN1Cc1ccccn1)N1CCOCC1 69519490 LEHYAKNQMPDIQG-CQSZACIVSA-N 275.352 0.905 0 40 CCAB O=C(CNC(=O)c1cccs1)N[C@H]1CCC[C@H]1C(=O)O 70522396 OUNFWEOYZTWYAQ-BDAKNGLRSA-N 296.348 0.847 0 40 CCAB CN(C)C(=O)c1ccc(N2CCC[C@H](OCCO)C2)nc1 71908981 BDJYOBFCXNLIJF-ZDUSSCGKSA-N 293.367 0.761 0 40 CCAB Cc1nc(NC(=O)CNC(=O)c2ccoc2C)n[nH]1 72294396 FSQSUCMLBHFKKE-UHFFFAOYSA-N 263.257 0.383 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1ccn(C2CCCC2)n1 95466581 OGFZXISUQWBULC-STQMWFEESA-N 278.356 0.715 0 40 CCAB COCCN1CCC[C@H](NC(=O)NCCn2cccc2)C1 95409481 YSZRZFRQMCAHPS-AWEZNQCLSA-N 294.399 0.898 0 40 CCAB Cn1ccc(C(=O)NC[C@@H](O)c2cccc(F)c2)cc1=O 95955829 MRJMMYCROPSBPT-CYBMUJFWSA-N 290.294 0.988 0 40 CCAB CNC(=O)Cn1cnc(NC(=O)CCc2ccsc2)n1 89386300 CMAIRGXVHFSOAH-UHFFFAOYSA-N 293.352 0.657 0 40 CCAB Cc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1F 89721540 VJNXUJQBBKMIRP-UHFFFAOYSA-N 288.282 0.919 0 40 CCAB COC(=O)[C@H]1[C@@H](O)CCCN1Cc1nc(C)cs1 189601307 BPLVQQAGISVZBK-GXSJLCMTSA-N 270.354 0.950 0 40 CCAB COC(=O)CS(=O)(=O)c1cc(F)ccc1F 35663504 KFSBRLXTYWFHEP-UHFFFAOYSA-N 250.222 0.912 0 40 CCAB CS(=O)(=O)CC(=O)N1CCc2ccccc2C1 40528772 DJWXJOQBWSCBIN-UHFFFAOYSA-N 253.323 0.616 0 40 CCAB CC1(C)CN(CCCC(=O)NC(N)=O)CC(C)(C)O1 190562602 FTVSDLXNVMNEQV-UHFFFAOYSA-N 271.361 0.851 0 40 CCAB COC(=O)C[C@H]1NCCN(Cc2ccccc2)C1=O 40448976 QJBKZTCGIAFDAK-GFCCVEGCSA-N 262.309 0.550 0 40 CCAB Cc1nn(C(C)(C)C)c(=O)n1Cc1nnnn1C(C)C 97371729 MUZAETZKSYBIIO-UHFFFAOYSA-N 279.348 0.724 0 40 CCAB O=C(O)[C@H]1CCN(c2cc(-n3ccnc3)ncn2)C1 96517267 VKCBJDWIEMKBGL-VIFPVBQESA-N 259.269 0.573 0 40 CCAB CNS(=O)(=O)[C@H]1CCCN(c2ncc(Cl)cn2)C1 95406804 LXLSEFOKCMQQTF-VIFPVBQESA-N 290.776 0.648 0 40 CCAB Nc1ncccc1CN1CCN(c2ccncc2)C[C@H](O)C1 97155597 QHOBVWXIOVDRQG-OAHLLOKOSA-N 299.378 0.742 0 40 CCAB CCN(CCNC(=O)C(=O)Nc1cnccc1C)C1CC1 96410743 NLBNSMZXBZLDMM-UHFFFAOYSA-N 290.367 0.929 0 40 CCAB O=S(=O)(c1ccccc1)N1C[C@@H]2CNC[C@@H]2C1 90321902 KAPFIAXPSKUPKE-PHIMTYICSA-N 252.339 0.527 0 40 CCAB COCCNC(=O)c1cnc(N2CCCC2)nc1COC 96182670 KYHKHWIJYKXXAA-UHFFFAOYSA-N 294.355 0.599 0 40 CCAB CN(C)Cc1cn2c(n1)CN([C@H]1CCOC1)CC2 96197174 AKQGJLRIHUWRHN-LBPRGKRZSA-N 250.346 0.549 0 40 CCAB CCS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1 96055720 UXTGDPHZHQBODY-NWDGAFQWSA-N 295.364 0.611 0 40 CCAB CC[C@@H](Nc1cc(OC)nc(COC)n1)C(=O)O 668159593 QMWSVDFEOIUBFJ-SSDOTTSWSA-N 255.274 0.907 0 40 CCAB Cn1nc(C2CC2)cc1S(=O)(=O)NCc1cnoc1 907309978 BACHQNHJXOBNSR-UHFFFAOYSA-N 282.325 0.764 0 40 CCAB COCCN1C[C@@H](C(=O)Nc2cccnc2OC)CC1=O 48367047 UNCSUIFUUVFLKS-JTQLQIEISA-N 293.323 0.524 0 40 CCAB CCN1CCO[C@H](C(=O)N2CC[C@H](N3CCCC3)C2)C1 73290437 KQJNFOBWLGASHA-KBPBESRZSA-N 281.400 0.404 0 40 CCAB Cc1ccc(OC2CCN(S(C)(=O)=O)CC2)nn1 96119455 XHBOFMBZUHDXLQ-UHFFFAOYSA-N 271.342 0.588 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N2CCCC[C@@H]2CN)[C@H](C)CO1 88961074 QSKUOZOORMNDGQ-IJLUTSLNSA-N 291.417 0.154 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)ncc1F 1889070535 JDTYLQNAIQRIKE-MRVPVSSYSA-N 272.301 0.446 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccncc3)C(=O)[C@@H]12 5986460 HNBYRSMGTIFFTE-BIAAXOCRSA-N 256.261 0.915 0 40 CCAB CCc1nc2ncc(C(=O)N3CCOCC3)c(C)n2n1 14608461 KBUDBSOZFADPNG-UHFFFAOYSA-N 275.312 0.468 0 40 CCAB O=C(/C=C\c1ccc(Cl)cc1)NC[C@H](O)CO 16980309 CJBXEOMUTIFZMI-UUSYTGMJSA-N 255.701 0.823 0 40 CCAB NC(=O)NC(=O)COC(=O)c1ccc2ncsc2c1 3479138 RJLJVTZOJBXPSX-UHFFFAOYSA-N 279.277 0.648 0 40 CCAB CC(=O)c1ccc(NC(=O)c2n[nH]c(-n3cnnc3)n2)cc1 4772717 XWZSAMUNWOFYQY-UHFFFAOYSA-N 297.278 0.840 0 40 CCAB O=C(NCCNc1cnccn1)c1ccc[nH]c1=O 31598627 PJSYGCBEYJTFOM-UHFFFAOYSA-N 259.269 0.007 0 40 CCAB CN(C)c1ccc(-c2noc(C(=O)NCCO)n2)cc1 20730314 CRLFIOJQRGVIAY-UHFFFAOYSA-N 276.296 0.525 0 40 CCAB CCOCCCNC(=O)c1cnc2sccn2c1=O 20767506 PBUPTXAHDJMGIQ-UHFFFAOYSA-N 281.337 0.912 0 40 CCAB Cc1nn(CC(=O)Nc2cn(C)nc2C(N)=O)cc1Cl 2781069 GAGBUQOTBYLWRC-UHFFFAOYSA-N 296.718 0.316 0 40 CCAB COc1ccc(NC(=O)c2ccc3nnnn3c2)cn1 79494944 QFACGJPOLPBUDJ-UHFFFAOYSA-N 270.252 0.780 0 40 CCAB O=C(NCCC1CCCC1)C(=O)NC[C@H]1CCCO1 6295544 HDWOFODESCQSAS-GFCCVEGCSA-N 268.357 0.978 0 40 CCAB CC[C@H](C)N(CC(=O)O)CC(=O)N1C[C@H](C)O[C@H](C)C1 37598775 PGZSVQMUGVQFBB-SDDRHHMPSA-N 286.372 0.807 0 40 CCAB Cc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)o1 24775806 MVJFBCYQGSVMTI-UHFFFAOYSA-N 286.353 0.696 0 40 CCAB CCNC(=O)C1CCN(Cc2nnnn2C2CC2)CC1 27418689 XVKVGZAIBUMSOI-UHFFFAOYSA-N 278.360 0.356 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1C[C@@H](O)CN1 37801117 GADGAJYSWCZKTO-GHMZBOCLSA-N 278.308 0.097 0 40 CCAB CNC(=O)[C@@H](C)OC(=O)c1c(C)cc(=O)oc1C 48260672 ABCKEGYMAQFABM-MRVPVSSYSA-N 253.254 0.548 0 40 CCAB CCSc1nnc([C@@H]2CCS(=O)(=O)C2)n1C 58240744 CJYUNQODRYZIFD-SSDOTTSWSA-N 261.372 0.829 0 40 CCAB O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1ccoc1 44911356 REKIFYFXEVMITM-GXTWGEPZSA-N 294.351 0.747 0 40 CCAB O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCNC1=O 48366012 LEJNIMOSLYOOLW-UHFFFAOYSA-N 298.302 0.462 0 40 CCAB CON(C)CN1C(=O)NC2(CCC(C)CC2)C1=O 29436878 NKRUPWFVWYNCSI-UHFFFAOYSA-N 255.318 0.938 0 40 CCAB CN(C)C(=O)COC(=O)c1cccc(N(C)C)c1 2634513 KGWAFEWYZWCQHN-UHFFFAOYSA-N 250.298 0.998 0 40 CCAB COc1ccccc1NC(=O)CN1CCC(C(N)=O)CC1 2643582 OVOQLGPWMXTLLD-UHFFFAOYSA-N 291.351 0.831 0 40 CCAB CC(C)N(CC(N)=O)C(=O)CN(C)c1ccccc1 70922128 PUIFYHFEGCFTTF-UHFFFAOYSA-N 263.341 0.845 0 40 CCAB CCOCCC(=O)N1CCN(Cc2noc(C)n2)CC1 71900244 INZMRTAKFSTZDS-UHFFFAOYSA-N 282.344 0.449 0 40 CCAB CC(C)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 6306013 NBINFMFHODHQHK-ORXSELOVSA-N 251.282 0.509 0 40 CCAB COC(=O)CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 4865640 SGWFLCCAGYPGKY-NEPJUHHUSA-N 276.336 0.831 0 40 CCAB CCCNC(=O)CSc1n[nH]c(=O)n1C1CC1 8503726 UNQIMCIAZNWVEO-UHFFFAOYSA-N 256.331 0.525 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)CCOCC(F)(F)F 69879337 BQSZXPNNHPUMKN-QMMMGPOBSA-N 282.262 0.692 0 40 CCAB Cc1ncn(C[C@@H](O)CN2CCC(C)CC2)c(=O)c1C 97082224 RPLBBVHAYRDQBI-AWEZNQCLSA-N 279.384 0.953 0 40 CCAB CC(C)C[C@H](CNC(=O)[C@@H]1CCC(=O)N1)CC(=O)O 88272664 ABRBXXZGNUOPQF-UWVGGRQHSA-N 270.329 0.518 0 40 CCAB O=C(NC1CC1)[C@@H]1COCC(=O)N1Cc1ccccc1 89834788 ZLBWRPYLRPRLPE-ZDUSSCGKSA-N 274.320 0.693 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(CN)CN 218423464 SNUSQYNMCPTGPG-RYUDHWBXSA-N 286.372 0.630 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(CO)C(=O)O)cc1 217991017 JDOUTEHEWRKYAO-PWSUYJOCSA-N 270.306 0.604 0 40 CCAB CS(=O)(=O)N1[C@H]2CC[C@H]1CC(N1C(=O)CCC1=O)C2 217765300 DFEMUAZPGOZPGW-IUCAKERBSA-N 286.353 0.090 0 40 CCAB CC(=O)NC1CCC(N(CC(=O)O)C2CC2)CC1 79405161 YEDOAKMDGPXLAG-UHFFFAOYSA-N 254.330 0.983 0 40 CCAB COCCN1C[C@H]2CN(C3CCOCC3)CCN2C1=O 77266947 XJXYZUXGXSBFJC-CYBMUJFWSA-N 283.372 0.234 0 40 CCAB biogenic,in-vitro Cc1cc(C)nc(N2CCC(CNS(C)(=O)=O)CC2)n1 72389408 XJIUHQQWZJIRSU-UHFFFAOYSA-N 298.412 0.859 0 40 CCAB NC1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 36753863 LMWVSMVQTGRJSZ-UHFFFAOYSA-N 273.336 0.706 0 40 CCAB CC1(C)CC(=O)[C@H]2C(N3CCOCC3)=NN[C@@H]2C1 228920251 CKBIWIQGUBFYBD-KOLCDFICSA-N 251.330 0.609 0 40 CCAB O=C(O)[C@H]1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2 62151993 GDGBQLFZFKSUPD-SECBINFHSA-N 299.304 0.305 0 40 CCAB in-vitro CCCNC(=O)c1c(O)n2cc(C)ccc2nc1=O 226821819 DXAGLAUVWKELDB-UHFFFAOYSA-N 261.281 0.848 0 40 CCAB CN(Cc1ccnn1C)c1ncnc2c1NC(=O)CN2 41121458 WRZIAJACBZLWHW-UHFFFAOYSA-N 273.300 0.211 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@H]1CCc2c(C)cccc21 83607634 NHORBIJUYHVPOT-LBPRGKRZSA-N 282.365 0.648 0 40 CCAB Cc1cc(C(=O)NCCC(=O)NCc2ccco2)n(C)n1 96192439 ZAVHQXFLZCYLOC-UHFFFAOYSA-N 290.323 0.758 0 40 CCAB Cn1nccc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C1CC1 239352666 ACYHZSHEYKZVNK-SKDRFNHKSA-N 262.313 0.207 0 40 CCAB CCc1cc(N2CCC(C(=O)O)CC2)n2ncnc2n1 96515963 GBXLPZOOVXZFSC-UHFFFAOYSA-N 275.312 0.988 0 40 CCAB CC(=O)CCC(=O)N1CCN(CC(=O)N2CCCC2)CC1 330396885 RXWGLDBBFKCFBV-UHFFFAOYSA-N 295.383 0.122 0 40 CCAB OCCN1Cc2[nH]nc(COc3cccnc3)c2C1 96086711 LFHGMXRXHKGHAI-UHFFFAOYSA-N 260.297 0.692 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1O 257225633 FHBYOVCIBXACLF-CHWSQXEVSA-N 262.309 0.316 0 40 CCAB CCOC(=O)CNC(=O)c1ccnc(OCCOC)c1 253473576 WNGOIURWKRHVBE-UHFFFAOYSA-N 282.296 0.400 0 40 CCAB CNC(=O)CSC[C@H]1CCCN(S(C)(=O)=O)C1 252500129 SNLYSUAHSBJSPX-VIFPVBQESA-N 280.415 0.137 0 40 CCAB COc1ccccc1[C@@H]1CN(C(=O)CN)CCN1C 257284724 PDZGVUYFKCPUTF-LBPRGKRZSA-N 263.341 0.469 0 40 CCAB Cn1cccc1C(=O)N[C@]1(C(=O)O)CCSC1 43508513 FUYDKIANTIKTBF-LLVKDONJSA-N 254.311 0.715 0 40 CCAB C[C@H]1CNCCN1S(=O)(=O)N1CCC[C@@H](C)C1 54371385 OORYSZQYRLEKRE-MNOVXSKESA-N 261.391 0.257 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)NCC2(CO)CC2)c1 49030124 OQKBAAQKYFIMQY-UHFFFAOYSA-N 283.349 0.940 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CCCNC2)C1 37815190 HBWARQHMJYNLKH-VXGBXAGGSA-N 253.346 0.113 0 40 CCAB N[C@]12CCN(C(=O)OCc3ccccc3)[C@H]1CC(=O)N2 97758882 FAPDWHJYURETBM-FZMZJTMJSA-N 275.308 0.572 0 40 CCAB in-vitro CN1CCCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1 98070940 HTIGHMBZKVGLSG-CQSZACIVSA-N 288.347 0.932 0 40 CCAB Cn1ccnc1S(=O)(=O)C1CN(C(=O)C(C)(C)C)C1 585322249 CJTLEWWGGRBYNI-UHFFFAOYSA-N 285.369 0.451 0 40 CCAB COc1ccc(Cl)cc1CN1CCN(CC(N)=O)CC1 54978072 IHKSJZKVBJTUBU-UHFFFAOYSA-N 297.786 0.952 0 40 CCAB O=S(=O)(NC[C@H]1Cc2ccccc2O1)N1CCOCC1 40511372 TWIUSPNJUSALJM-GFCCVEGCSA-N 298.364 0.157 0 40 CCAB Cn1nccc1C(=O)N1CCC(O)(C(F)(F)F)CC1 311689083 OJZGEHRTRNFCAB-UHFFFAOYSA-N 277.246 0.950 0 40 CCAB Cc1cc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)nn1C 16990105 NJSODCCAJXQACU-YDRMRZIKSA-N 261.281 0.395 0 40 CCAB Cc1ccc(=O)n(CC(=O)NC[C@@H]2Cc3ccccc3O2)n1 19131087 AGCCKTNCPGWJFP-ZDUSSCGKSA-N 299.330 0.672 0 40 CCAB COC[C@@H](C)NC(=O)c1c(O)nc2cc(C)ccn2c1=O 9830161 BVTDFPAIIOEYDX-SECBINFHSA-N 291.307 0.473 0 40 CCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NC1CC1 3505721 UCQFOLLQISDOGS-UHFFFAOYSA-N 251.286 0.130 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1cc(OC)cc(OC)c1 11410179 BGFGBEVQSWDQKB-VIFPVBQESA-N 280.324 0.958 0 40 CCAB Cc1oncc1CN1CCO[C@H](C(=O)N2CCCC2)C1 1889099222 YOVHJDLEVOVVLX-ZDUSSCGKSA-N 279.340 0.806 0 40 CCAB Nc1ccc(N2CCN(c3ccc(N)nc3)CC2)cn1 1848436067 MSAXETYAXSLEJI-UHFFFAOYSA-N 270.340 0.968 0 40 CCAB in-vitro COCCn1nc(C(=O)N(C)Cc2ccco2)ccc1=O 22621703 YFODCUXZYMTVRX-UHFFFAOYSA-N 291.307 0.755 0 40 CCAB O=C(c1cnco1)N1C[C@@H]2OCCN(CC3CC3)[C@H]2C1 2056223999 LNLWDQYRJUCNTR-AAEUAGOBSA-N 277.324 0.610 0 40 CCAB C[C@@H]1CN(c2ncnc3c2n(C)c(=O)n3C)C[C@@H](C)O1 2086929627 BGUMKISABKUWHE-RKDXNWHRSA-N 277.328 0.281 0 40 CCAB C[C@H](C(=O)Nc1ccon1)n1nc2c(cc1=O)CCC2 575620740 SUDMYTPUDPTGPD-MRVPVSSYSA-N 274.280 0.920 0 40 CCAB Cc1nc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)no1 361754103 DHALWOKOWZVOAF-GFCCVEGCSA-N 294.355 0.449 0 40 CCAB Cc1ccccc1NC(=O)C[C@H](NC[C@@H](C)O)C(=O)O 5257694 WOOUJKJZGWZXJB-PWSUYJOCSA-N 280.324 0.747 0 40 CCAB CCc1nnsc1C(=O)NCc1nnc2n1CCC2 40490021 IBUJIQKHPAQQQU-UHFFFAOYSA-N 278.341 0.568 0 40 CCAB Cc1cccc(NCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 30278909 HORVOTZMMOPDII-GFCCVEGCSA-N 282.365 0.710 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)NCCCn1cccn1 30872692 RBAQOGJPBZWNQH-NEPJUHHUSA-N 278.356 0.552 0 40 CCAB COc1cccc(CCNC(=O)C2=NN(C)C(=O)CC2)c1 40541044 ILJQQGGCBCYOAN-UHFFFAOYSA-N 289.335 0.962 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(C)nn1C 20606593 LYMVZJKUJCROSI-NSHDSACASA-N 288.311 0.782 0 40 CCAB CN(C)c1ccc(-c2noc(C(=O)NCCCO)n2)cc1 20745153 ANHBVOQZHYARBW-UHFFFAOYSA-N 290.323 0.915 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2ccc(O)cc2)N2NC=NC2=N1 71429 SYKCPTZIRUGWNA-LLVKDONJSA-N 271.280 0.411 0 40 CCAB O=C(Sc1nnc(=O)[nH]c1O)c1cccnc1 137849 BLCZUANKPFSHNT-UHFFFAOYSA-N 250.239 0.198 0 40 CCAB O=C(O)C[C@H]1C(=O)NC(=S)N1c1ccccc1 249254 WZKUZMPBXGKOAJ-QMMMGPOBSA-N 250.279 0.751 0 40 CCAB C=CC(=O)NCc1cccc(NS(C)(=O)=O)c1 78422952 DTGZFBHKRCGARA-UHFFFAOYSA-N 254.311 0.860 0 40 CCAB CC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)[C@@H](C)C1 1632779 RKWSOXSZSDHHHL-VIFPVBQESA-N 268.313 0.004 0 40 CCAB Cn1ncc2c(-n3ncc4c(N)ncnc43)ncnc21 3852676 AODWRCBKSKPVFN-UHFFFAOYSA-N 267.256 0.074 0 40 CCAB O=C(O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 4218537 JUEIREKJZGKLCH-VIFPVBQESA-N 294.332 0.932 0 40 CCAB CCOC(=O)[C@@H]1CN(C2CCCCC2)C(=O)C1=O 4344557 LGXAAAIKWYFFMU-SNVBAGLBSA-N 253.298 0.910 0 40 CCAB CCCc1cc(C(=O)O[C@H](C)C(=O)NC(N)=O)[nH]n1 22830289 ZOMVRBSZMMOAAL-ZCFIWIBFSA-N 268.273 0.102 0 40 CCAB OC[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2s1 4777680 WHLUZAJJTDNZKX-FKTZTGRPSA-N 255.295 0.044 0 40 CCAB NC(=O)COc1cccc(CNCCn2cccn2)c1 72267772 KEKHCFVGBZZMHW-UHFFFAOYSA-N 274.324 0.537 0 40 CCAB CN(C)CCNC(=O)Cn1cnc2cc(N)ccc21 61720368 SQSRGIBFNGNIEW-UHFFFAOYSA-N 261.329 0.296 0 40 CCAB O=C(CNC(=O)c1ccncc1)NCc1ccco1 24180797 WLONRKQSQBRKMC-UHFFFAOYSA-N 259.265 0.721 0 40 CCAB CCOC(CNC(=O)NC(=O)c1cnccn1)OCC 3181119 HPVAXGAPIJOSCY-UHFFFAOYSA-N 282.300 0.315 0 40 CCAB CC1(C)OC[C@@H]2O[C@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1 100091675 FWCBATIDXGJRMF-MEUQOTJWSA-N 274.269 0.469 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H]1CN 70975380 CGQKXBZDCARRBF-SNVBAGLBSA-N 272.374 0.149 0 40 CCAB CN1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C1)C2=O 103710648 RQBQCYOFKPNCMM-NXEZZACHSA-N 254.330 0.984 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CNc1ccn(CC(N)=O)n1 58196352 FYPDRRLJRPETKR-QWRGUYRKSA-N 293.371 0.475 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@@H]2CCC(=O)NC2)c(=O)[nH]1 84072654 GEDVYEOKYOMHMX-SNVBAGLBSA-N 277.324 0.134 0 40 CCAB COc1ccc(C(=O)NC(=S)NCCN(C)C)cc1 2275081 NHPWMZXNAVXXDZ-UHFFFAOYSA-N 281.381 0.861 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)NCc1ccccc1F 11472293 GIVWWAPXGTXDHL-UHFFFAOYSA-N 281.331 0.638 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@H]2C(=O)NCc1ccccn1 409380306 BRGRZDINQTWJAJ-YXMPFFBPSA-N 288.303 0.742 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)NCc2cccnc2)C1 65458106 XZWZXLVTNIGHER-CYBMUJFWSA-N 276.340 0.892 0 40 CCAB CCNC(=O)Cn1nc(CC(=O)O)c2ccccc2c1=O 62702149 MBGVWNAFMRVQFM-UHFFFAOYSA-N 289.291 0.160 0 40 CCAB COCCNC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 14111453 QZJGHBCEOYZKLK-UHFFFAOYSA-N 298.364 0.504 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccc(F)c(C)c2)CCO1 97081979 DIRZFEGKJQGYHJ-LBPRGKRZSA-N 280.299 0.721 0 40 CCAB C[C@@H]1C[C@@H](C)CN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1 16335160 MCQOWQOTAJGLJI-IJLUTSLNSA-N 288.413 0.268 0 40 CCAB C[C@H](O)CN1CC2=C(C1=O)[C@@H](c1ccccc1)NC(=O)N2 7990992 CWTLIUDNTWYXGB-TVQRCGJNSA-N 287.319 0.518 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)C[C@@H]2CCCO2)CCO1 91292647 UGULXMJXKQCZTL-UWVGGRQHSA-N 257.286 0.258 0 40 CCAB CCn1cc(C(=O)C(=O)N[C@@](C)(CC)CC(=O)OC)cn1 95443165 DOOWVJDSUODWAK-AWEZNQCLSA-N 295.339 0.934 0 40 CCAB Cc1nc(CN2CCO[C@@H]3CNC[C@@H]3C2)cs1 306123311 AJRMTERCXIOENS-ZYHUDNBSSA-N 253.371 0.872 0 40 CCAB COCc1nn(C[C@@H](O)c2cccc(F)c2)c(=O)o1 89420494 QJOHWOJJWXKLNF-SNVBAGLBSA-N 268.244 0.855 0 40 CCAB Cc1ccccc1CCC(=O)N[C@@H]1CCC(=O)NC1=O 89754271 DVLODMDXOSUWGP-GFCCVEGCSA-N 274.320 0.849 0 40 CCAB C[C@H]1C[C@@H](N(C)CC(=O)N2CCOCC2)CCN1C 76040389 UYUKSNYHGLYJHU-STQMWFEESA-N 269.389 0.260 0 40 CCAB COc1ccc(OC)c([C@@H]2CC(=O)N=C3N=CNN32)c1 409376265 WNUMQPUMRHZAQQ-JTQLQIEISA-N 274.280 0.880 0 40 CCAB C[C@@H]1NC(=S)N(c2cccc(NS(C)(=O)=O)c2)C1=O 32778561 TWYLKNUTZMSZMW-ZETCQYMHSA-N 299.377 0.668 0 40 CCAB CCOC(=O)c1cnn2c([C@H]3CNCCO3)ccnc12 503852192 UNYCZBURNJNVAJ-LLVKDONJSA-N 276.296 0.567 0 40 CCAB Cc1c(NC(=O)c2nccnc2C(=O)O)cnn1C 32103857 XBMQQCZRUSJMPT-UHFFFAOYSA-N 261.241 0.469 0 40 CCAB CCN(CC)S(=O)(=O)c1[nH]nc(C)c1C(=O)O 70197617 XPZZIZHACYODRO-UHFFFAOYSA-N 261.303 0.447 0 40 CCAB COc1cccc(N2C(=O)O[C@H]3CS(=O)(=O)C[C@H]32)c1 217363273 XOQSHAITEYETCY-MNOVXSKESA-N 283.305 0.817 0 40 CCAB CC1=NN(c2ccccc2)C(=O)[C@H]1S(=O)(=O)O 71404347 ARQAQKSMMROSJC-VIFPVBQESA-N 254.267 0.666 0 40 CCAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1 36154950 GWXLIVCSUBAVBE-UHFFFAOYSA-N 298.364 0.442 0 40 CCAB O=C1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1 75158323 JTMJDLJWTWVFEV-MRVPVSSYSA-N 274.729 0.507 0 40 CCAB COCCS(=O)(=O)N1CCC(NC(=O)C(C)C)CC1 72265438 WGXVRIGTWLMKNV-UHFFFAOYSA-N 292.401 0.199 0 40 CCAB Cc1nc(O)cc(C2CCN(C(=O)CN(C)C)CC2)n1 72364367 IAZYNEAJFNBHGA-UHFFFAOYSA-N 278.356 0.758 0 40 CCAB O=C(NCCn1cnc2sccc2c1=O)c1cnc[nH]1 225810688 BIFREAABGNROKN-UHFFFAOYSA-N 289.320 0.611 0 40 CCAB O=C(O)CCN1CCN(Cc2cccc(F)c2)C(=O)C1 131072883 KUPGLNQTBLHJND-UHFFFAOYSA-N 280.299 0.945 0 40 CCAB C[C@H]1CCCN(C(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)C1 225829286 MUDIFKFPMJRUPI-HGCLJGPKSA-N 265.309 0.899 0 40 CCAB CCNC(=O)[C@H](C)NS(=O)(=O)C[C@@H](CC(C)C)OC 420652670 VKCBCXBAEZQVQJ-WDEREUQCSA-N 294.417 0.492 0 40 CCAB O=C(O)CN1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccco1 96252446 WIBYUJQQFRZAKW-AOOOYVTPSA-N 264.281 0.653 0 40 CCAB C[C@H]1CCCN1C(=O)c1n[nH]c2c1CN(C(N)=O)CC2 96066617 JCKAXTIMGKIDGK-QMMMGPOBSA-N 277.328 0.471 0 40 CCAB COc1cc(NC[C@@H]2Cn3nnc(C)c3CO2)ncn1 96069267 POXIRXLXMDKUFV-SECBINFHSA-N 276.300 0.396 0 40 CCAB COCc1cnc2n1CCN(S(=O)(=O)N(C)C)[C@@H]2C 96109592 BJVCNXRIAXZAIM-SECBINFHSA-N 288.373 0.213 0 40 CCAB CNC(=O)CN1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)CC1 253369645 GCKMUOFTZATGQJ-MELADBBJSA-N 293.411 0.703 0 40 CCAB O=C(CO)NC[C@H]1CCN(c2ccc(F)cc2)C1 283724296 LBXOJAHPQSAGRL-SNVBAGLBSA-N 252.289 0.761 0 40 CCAB C[C@@H]1c2ncc(CCOCC(=O)N(C)C)n2CCN1C 585096985 DFRIKUZIFJWVNN-LLVKDONJSA-N 280.372 0.537 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(C(=O)c2ccccn2)C1 585275682 IAZQFIPSILNILR-OAHLLOKOSA-N 291.351 0.575 0 40 CCAB Cc1ccc(C[C@@]2(CO)CN(CCC(N)=O)CCO2)cc1 585275615 HLRVVFFKSGXHJC-INIZCTEOSA-N 292.379 0.476 0 40 CCAB CC(C)c1nccc(N2C[C@H]3C(=O)NC(=O)[C@H]3C2)n1 1559195228 AOWZPYGMDAZKFW-DTORHVGOSA-N 260.297 0.309 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H]1C[C@@H]1C 35249218 BRJWXOZYIYRZRU-SRVKXCTJSA-N 298.383 0.853 0 40 CCAB O=C1CC[C@@H](C(=O)Nc2nnc(C3CC3)s2)CN1 48234497 DZOMKDMNMPMXSN-SSDOTTSWSA-N 266.326 0.880 0 40 CCAB Cn1cccc1CNC1CCN(S(C)(=O)=O)CC1 50595198 GSMNCOHIJJLIGX-UHFFFAOYSA-N 271.386 0.539 0 40 CCAB C[C@H](Oc1ccc(/C=C2/NC(=O)NC2=O)cc1)C(=O)O 573778 OWTWMCDGDJMLEM-FSEMZKDTSA-N 276.248 0.719 0 40 CCAB C=C1[C](n2cnc3c(O)nc(N)nc32)CC(O)=C1CO 1560410175 BVPLAEDIGVLQPB-UHFFFAOYSA-N 274.260 0.258 0 40 CCAB O=C1CCN(C[C@@H](O)COCc2ccco2)CC1 2641655 NLTQLBGNDNMOCH-GFCCVEGCSA-N 253.298 0.822 0 40 CCAB O=C([C@@H]1CN(c2cnccn2)CCO1)N1CCCCC1 1888835132 XMOMKGDGGAXXKN-LBPRGKRZSA-N 276.340 0.694 0 40 CCAB Cc1cnc([C@@H]2CN(C(=O)c3nccn3C)CCO2)[nH]1 1848356382 VBZZCQCOXRHTKT-JTQLQIEISA-N 275.312 0.665 0 40 CCAB C[C@@H](CNc1ncnc2[nH]cnc12)CN1CCOCC1 77995471 PQIBIHDEUIKNKJ-JTQLQIEISA-N 276.344 0.733 0 40 CCAB NS(=O)(=O)CCNc1ncnc2ccccc12 37505202 NGFNYUDSXYEHQI-UHFFFAOYSA-N 252.299 0.330 0 40 CCAB Cc1cccc(-n2ccn(CC(N)=O)c(=O)c2=O)c1C 4570008 BXEMNXPUXWOLHH-UHFFFAOYSA-N 273.292 0.101 0 40 CCAB O=CNC(=S)NNC(=S)Nc1ccccc1 6402924 JJINAKFZCXXVLY-UHFFFAOYSA-N 254.340 0.509 0 40 CCAB COCCOC(=O)c1ccccc1CN1C(=O)CNC1=O 23204175 JGILHKORPIRSFE-UHFFFAOYSA-N 292.291 0.542 0 40 CCAB COC(=O)CSc1nnnn1C[C@@H]1CCCO1 10026920 ZHHCUEYTRCDULR-ZETCQYMHSA-N 258.303 0.117 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(O)cc1 36365004 MEDZXZBWAAXNCP-LBPRGKRZSA-N 291.351 0.931 0 40 CCAB O=C(Nc1nc(-c2ccccn2)n[nH]1)c1ccc(O)nn1 48303630 BZCNMVPPPUDNIZ-UHFFFAOYSA-N 283.251 0.615 0 40 CCAB O=C(NCC(=O)N1CCC[C@@H](C(=O)O)C1)c1ccccc1 13727837 GDVJZQAZMFGLTR-GFCCVEGCSA-N 290.319 0.740 0 40 CCAB C[C@H](N)C(=O)[C@H](c1c[nH]c2ccccc12)[C@H](N)C(=O)O 64219404 ALMSBKWBTBKUNZ-BPTDKIDVSA-N 275.308 0.580 0 40 CCAB O=C(CNC(=O)c1cnn(Cc2ccccc2)c1)NC1CC1 6990799 YOMAMOBLYGSMJW-UHFFFAOYSA-N 298.346 0.940 0 40 CCAB CC(C)NC(=O)CN(C)S(=O)(=O)c1ccccc1F 7701624 SOKQAKSJUGZVLS-UHFFFAOYSA-N 288.344 0.971 0 40 CCAB COc1cc(NC(=O)NCCO)ccc1N1CCOC1=O 69184960 TUINIAXOZHCBCX-UHFFFAOYSA-N 295.295 0.766 0 40 CCAB COc1c(CN[C@H](C)C(=O)N(C)C)c(C)nn1C 69443479 FNNKGVZKLUHFBV-SECBINFHSA-N 254.334 0.303 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C 69487775 DTWRJANMRHNEPF-RYUDHWBXSA-N 288.413 0.506 0 40 CCAB CCc1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)o1 71871230 YRFOSPVQMGBKEW-LLVKDONJSA-N 266.341 0.981 0 40 CCAB CSCC(=O)N1CCCN(Cc2nccn2C)CC1 69876310 ORVLGZSOBRYHCS-UHFFFAOYSA-N 282.413 0.817 0 40 CCAB O[C@@H](CN1CCCC[C@H]1Cn1cccn1)Cn1cccn1 69946523 MDMPEJCURGNABH-GJZGRUSLSA-N 289.383 0.995 0 40 CCAB CCO[C@H](C)C(=O)N[C@@H](C(N)=O)c1ccc(F)cc1 97146924 KISUIJYXGZBKDE-LDYMZIIASA-N 268.288 0.893 0 40 CCAB O=C(NCc1ccc(-c2nnn[nH]2)cc1)[C@@H]1CCCNC1 95174975 PLXDEPYKPGSGLO-GFCCVEGCSA-N 286.339 0.483 0 40 CCAB CC(C)S(=O)(=O)NC[C@@H]1CCCN(CC(C)(C)O)C1 95395031 YNMJKLTUTCGPRQ-LBPRGKRZSA-N 292.445 0.797 0 40 CCAB O=C1c2ccccc2C(=O)N1CCn1ncccc1=O 61966089 IHIQAEWNUINIRD-UHFFFAOYSA-N 269.260 0.540 0 40 CCAB Cc1nonc1C(=O)N[C@@H](C(N)=O)c1ccccc1 89556399 MSFFNWCJXAHDLK-SNVBAGLBSA-N 260.253 0.334 0 40 CCAB Cn1cccc1C(=O)NCc1nnc2n1CCCC2 75876646 MXGCLAXCOSXMNN-UHFFFAOYSA-N 259.313 0.883 0 40 CCAB CCn1c(=O)[nH]c2c(cnn2-c2ccccc2)c1=O 20799778 CSYZPSUKUIDOCY-UHFFFAOYSA-N 256.265 0.895 0 40 CCAB Cc1cc(C(=O)NCc2c(C)nn(C)c2C)n2ncnc2n1 36619232 VSVAFQDMNRHYLG-UHFFFAOYSA-N 299.338 0.713 0 40 CCAB Cn1nc(CNS(=O)(=O)C2CC2)c2ccccc2c1=O 75149005 BMFBIHIDMHFYPZ-UHFFFAOYSA-N 293.348 0.515 0 40 CCAB NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O 35483584 BGEQODLYVIQWIY-UHFFFAOYSA-N 293.352 0.329 0 40 CCAB CNCC(=O)N1CCC(Cc2ccnn2C)CC1 72361462 AIDQXBXJMYRLKG-UHFFFAOYSA-N 250.346 0.421 0 40 CCAB Cc1nnsc1CNC(=O)CC1CCNCC1 72356448 NROPSFDWBHHVBO-UHFFFAOYSA-N 254.359 0.852 0 40 CCAB CNc1cncc(C2CCN(S(C)(=O)=O)CC2)n1 72381669 ZDITYKMNCPTZIL-UHFFFAOYSA-N 270.358 0.657 0 40 CCAB Cc1cc(C2CCC2)nc(N2CCN[C@H](C(=O)O)C2)n1 71763423 WWQJFYWUBCBBEN-LBPRGKRZSA-N 276.340 0.915 0 40 CCAB CCN(C(C)=O)[C@@H]1CCN(Cc2cc3n(n2)CCNC3)C1 72126696 RXTSNJOPDDJBJY-CQSZACIVSA-N 291.399 0.429 0 40 CCAB Cc1cc(C(=O)N2CC(Nc3ncccn3)C2)no1 238857110 KBDZEDPJCAZAOC-UHFFFAOYSA-N 259.269 0.710 0 40 CCAB O=C(O)c1cccnc1C(=O)NCCc1cnc[nH]1 43755178 PWMQSMIJDVEWNH-UHFFFAOYSA-N 260.253 0.475 0 40 CCAB O=C(CNC(=O)OCC(F)(F)F)OCCn1cccn1 62278455 CUYWWUYBQQYFBT-UHFFFAOYSA-N 295.217 0.715 0 40 CCAB CC(C)COC(=S)NC[C@H]1CCS(=O)(=O)C1 40166717 LVRSOOJVEUDJHR-SECBINFHSA-N 265.400 0.968 0 40 CCAB CN1CCN(C(=O)COc2ccc3nccnc3c2)CC1 199403458 HBAUEAALLYFKBP-UHFFFAOYSA-N 286.335 0.783 0 40 CCAB CCc1nnc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)s1 225705176 JIMSLFNYBGDRMJ-LWIVVEGESA-N 295.320 0.693 0 40 CCAB Cn1cccc1-c1noc(CNC(=O)c2ncccn2)n1 225766859 UYJOANKUUVTPFC-UHFFFAOYSA-N 284.279 0.795 0 40 CCAB CCn1c(=O)c(=O)n(CC)c2cc(C(=O)O)ccc21 96516225 KZGOHCYHKJLCLE-UHFFFAOYSA-N 262.265 0.901 0 40 CCAB CCS(=O)(=O)N1Cc2nccn2C[C@H](COC)C1 96187782 JOGJCXCUYKWGGR-JTQLQIEISA-N 273.358 0.311 0 40 CCAB O=C1[C@H]2CN(Cc3ccoc3)C[C@@H]2CCN1CCO 96081981 XTIJIIREGWEKTA-STQMWFEESA-N 264.325 0.552 0 40 CCAB O=C(N[C@@H]1CCC[C@H]1O)[C@@H]1CCCN1C1CCOCC1 97104362 JDQIOTPXDDRGOL-HZSPNIEDSA-N 282.384 0.659 0 40 CCAB O=C(c1ccoc1)N1CC(N2C(=O)COC2=O)C1 252537334 KYOZQNWIGDPILW-UHFFFAOYSA-N 250.210 0.083 0 40 CCAB Cn1ccc(CN2CCO[C@H](c3cnccn3)C2)n1 257282015 ORXRFCAHMHIKLR-ZDUSSCGKSA-N 259.313 0.784 0 40 CCAB Cc1cc(N(C)C)nc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)n1 282870704 UNFQXOSKFPAREB-WDEREUQCSA-N 291.355 0.910 0 40 CCAB CC(C)(C)OC(=O)N1CCNC[C@@H]1CS(C)(=O)=O 642881351 BADIXIACPCODFQ-SECBINFHSA-N 278.374 0.240 0 40 CCAB CCc1nc(C)c(CN(C)C[C@@H]2COC[C@@H](O)[C@H]2O)[nH]1 585290897 IQEQSPHRCWWYLV-QKCSRTOESA-N 283.372 0.081 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](CN(C)C)C1 585095431 XQNNNUSUPLOPDR-RAIGVLPGSA-N 262.357 0.984 0 40 CCAB O=C1NCC[C@@H]1N1C[C@@H]2COC[C@]2(c2ccccc2)C1 931902802 FOHOZUMEPXAYNL-YCPHGPKFSA-N 272.348 0.775 0 40 CCAB Cc1noc(NC(=O)N2CCO[C@@H](c3ccnn3C)C2)n1 930753963 JZYNMFDSRMQUSC-SNVBAGLBSA-N 292.299 0.717 0 40 CCAB O=C(c1ccccn1)N1C[C@@H](O)[C@H](N2CCCC2)C1 1776001491 WNIITNXPNGNFKL-CHWSQXEVSA-N 261.325 0.363 0 40 CCAB O=S(=O)(C1CC1)N1CCn2nc3c(c2C1)CCC3 253471341 BWEJRKMDWCLRMA-UHFFFAOYSA-N 267.354 0.680 0 40 CCAB O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1 16488628 HBXBVPGYGGGNQS-KALVJPODSA-N 273.288 0.164 0 40 CCAB C[C@@H]1C[C@H]1C(=O)NCc1cc(=O)[nH]c(N2CCCC2)n1 19495913 AUVJBZKAHXGSMJ-MWLCHTKSSA-N 276.340 0.642 0 40 CCAB CO[C@@]1(CNC(=O)NC2CCOCC2)CCSC1 225558074 BYHHAXWZYVXBMU-GFCCVEGCSA-N 274.386 0.987 0 40 CCAB COC(=O)[C@H]1C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C1 2579374 SSATZBUCOTXXGA-IWSPIJDZSA-N 259.302 0.824 0 40 CCAB CCn1nnc2c(=O)n(CC(=O)N3CCCCC3)cnc21 13531321 BBAXHAFVGPSIAO-UHFFFAOYSA-N 290.327 0.020 0 40 CCAB COC(=O)[C@@]1(NC(=O)OC(C)(C)C)[C@@H]2CNCC[C@H]21 250595170 QCKSRRFRMHGJEZ-KKFJDGPESA-N 270.329 0.662 0 40 CCAB Cc1nnsc1C(=O)N[C@@H]1CCn2nccc2C1 253473376 ULZKMDINNKSXLJ-MRVPVSSYSA-N 263.326 0.788 0 40 CCAB C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@@H]1/C=C/[C@H](O)[C@@H](C)O 35459194 WEDIEMBZPFJDNC-SUOUKJKBSA-N 298.335 0.868 0 40 CCAB biogenic,in-vitro COc1ccnc(N2CCN(C(=O)c3ccccn3)CC2)n1 17602 YTTHGXOJPPCXAM-UHFFFAOYSA-N 299.334 0.843 0 40 CCAB Cc1nnc(NC(=O)Cn2cnc(C3CC3)cc2=O)s1 1888918071 QWPKHHXWVADWQB-UHFFFAOYSA-N 291.336 0.919 0 40 CCAB CCCn1nc(C(=O)NC[C@@H]2CCCO2)ccc1=O 11781868 QOEMMWMYQMNWHB-JTQLQIEISA-N 265.313 0.562 0 40 CCAB COCC(=O)N1Cc2cn(C)nc2[C@@H](COC)C1 1142818497 ABYOAXJPAUQGAH-SNVBAGLBSA-N 253.302 0.139 0 40 CCAB C[C@@H]1C[C@@H]2CCN(C(=O)[C@H]3[C@H]4COC[C@H]43)C[C@H]2O1 1565547859 STGVYTXPFCDKJG-HDLKOFKZSA-N 251.326 0.905 0 40 CCAB CC(C)(C)C(=O)N1CC[C@@H](N2C(=O)COC2=O)C1 225698264 YTXMJYFMVBDPKI-MRVPVSSYSA-N 254.286 0.612 0 40 CCAB CN(C1CCCCC1)S(=O)(=O)N1CCNCC1 20247593 YFYZPRKKMXYLHL-UHFFFAOYSA-N 261.391 0.401 0 40 CCAB O=C(NCC(F)(F)F)c1cnc2ccccn2c1=O 40488207 JCDJCYJSSZDDDO-UHFFFAOYSA-N 271.198 0.987 0 40 CCAB COC(=O)CCCNC(=O)CN1C[C@H](C)O[C@H](C)C1 40465989 LPTUMVHZDNDTDT-PHIMTYICSA-N 272.345 0.165 0 40 CCAB CC(C)Oc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cn1 40523585 QBFVQFGHOSYJEU-NSHDSACASA-N 298.364 0.786 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)N[C@H]1CCCCNC1=O 40521714 HDDUSZLTNDYVQY-ZDUSSCGKSA-N 292.383 0.754 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)NC(=O)N2 20736841 JWFIWLREIHQBDO-SECBINFHSA-N 272.264 0.298 0 40 CCAB O=C(Cn1c(=O)cnc2ccccc21)Nc1nncs1 21213631 NKOAQIAKCXZYEV-UHFFFAOYSA-N 287.304 0.887 0 40 CCAB CCOc1ccccc1C(=O)NN1C(=O)CCC1=O 348560 WHQVERBPSQUNMD-UHFFFAOYSA-N 262.265 0.879 0 40 CCAB Cn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)cn1 33064436 SWWQNQLHOLUECF-UHFFFAOYSA-N 262.244 0.910 0 40 CCAB O=C(COC(=O)c1ccco1)NC(=O)c1ccco1 21976478 WQEYMMJYGJSVHN-UHFFFAOYSA-N 263.205 0.986 0 40 CCAB Cc1ncc(CN2CCO[C@@H](Cn3cncn3)C2)s1 71876601 OUCQZAYIIWARGM-LLVKDONJSA-N 279.369 0.944 0 40 CCAB O=C(O)[C@H]1CC[C@H](O)N1C(=S)NCc1ccccc1 504150 AZGXAYOCLPMSRX-MNOVXSKESA-N 280.349 0.929 0 40 CCAB CC(C)OCCCNC(=O)c1nn(C)cc1C(=O)O 12357995 BUKDMSMVRUDWOZ-UHFFFAOYSA-N 269.301 0.663 0 40 CCAB COCc1noc(-c2cccc(-n3cnnn3)c2)n1 78774831 WSFIOMNXIGBBPH-UHFFFAOYSA-N 258.241 0.859 0 40 CCAB O=S1(=O)CCCS(=O)(=O)C1c1ccccc1 2380223 OIRAYHQSHDIIAI-UHFFFAOYSA-N 260.336 0.919 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nccnc2c1 4860900 CVHBDZGWXVPJAG-SNVBAGLBSA-N 291.332 0.547 0 40 CCAB O=S1(=O)C[C@H]2NC(C(Cl)(Cl)Cl)N[C@H]2C1 100849247 FFZJHLUDZSHHEC-NGQZWQHPSA-N 279.576 0.041 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N[C@@H]1CCSC1=O 102590360 DFOHOUOHNYPTFV-MBXMOIHESA-N 281.333 0.658 0 40 CCAB NC(=O)C(=S)N1CCN(c2ccc(F)cc2)CC1 1426777 ZCVIZNGEUZSKII-UHFFFAOYSA-N 267.329 0.760 0 40 CCAB CCOC(=O)c1c[nH]c2nc(SC)nn2c1=N 101296657 UGKZQHZFHCGRRC-UHFFFAOYSA-N 253.287 0.435 0 40 CCAB O=C(CN1CCN(c2nccs2)CC1)N1CCOCC1 44869044 IGKVFMNSECNUHF-UHFFFAOYSA-N 296.396 0.124 0 40 CCAB CCN1C[C@H](C(=O)NCc2cccnc2OC)CC1=O 46199060 YSWFYPFCTKAZMP-LLVKDONJSA-N 277.324 0.575 0 40 CCAB COc1ccc(S(=O)(=O)N2CCO[C@@H](CN)C2)cc1 11887506 SOTUFPWGOFEGIP-NSHDSACASA-N 286.353 0.043 0 40 CCAB COCCn1nc(C(=O)N2CCC[C@@H](C)C2)ccc1=O 48311691 DCUMGZDOMUJUQC-LLVKDONJSA-N 279.340 0.762 0 40 CCAB CNC[C@H]1CCN(S(=O)(=O)c2ccccc2OC)C1 71144949 SNPWULNJZMYTIP-LLVKDONJSA-N 284.381 0.925 0 40 CCAB O=S1(=O)CC[C@H](n2cc(-c3nc[nH]n3)cn2)C1 4051824 MFNZUFAPWRPXQN-QMMMGPOBSA-N 253.287 0.028 0 40 CCAB CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC 13633414 SBEQVIHSFVUWEV-UHFFFAOYSA-N 284.341 0.182 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccc(C(=O)O)cc2)N1 19473929 VPPDSMASTZRTET-SNVBAGLBSA-N 262.265 0.280 0 40 CCAB O=c1[nH]c(O)c(Cc2ccc3c(c2)OCO3)c(=O)[nH]1 5111946 PTOXLYWCDPIGQR-UHFFFAOYSA-N 262.221 0.088 0 40 CCAB CC[C@@H]1CO[C@@H](C)CN1Cc1nc2c(cnn2C)c(=O)[nH]1 65415575 FIAJYRBZFBNLAT-VHSXEESVSA-N 291.355 0.656 0 40 CCAB O=C(O)c1cc2n(n1)CCC[C@H]2N1CCOCC1 67340663 UCJHZBLAHOUPSV-SNVBAGLBSA-N 251.286 0.748 0 40 CCAB CC(=O)c1cccc(NCC(=O)N2CCNC2=O)c1 9379288 VFMMMBLJNYGIHW-UHFFFAOYSA-N 261.281 0.853 0 40 CCAB COC(=O)Cn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3 20100261 KBFZUYFLRUULSX-UHFFFAOYSA-N 294.332 0.803 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)/C=C/c2cccnc2)CCO1 91292475 KPSPFFSPLGDBBI-PCAWENJQSA-N 276.292 0.797 0 40 CCAB CC(C)N1CCC[C@H](N(C)CC(C)(CO)CO)C1=O 95975888 JTSFHIZTAVUTAZ-LBPRGKRZSA-N 272.389 0.309 0 40 CCAB O=C1NC[C@@H](C(=O)N(Cc2cccs2)C2CC2)N1 89800003 MQBRYHKPZXNSAN-JTQLQIEISA-N 265.338 0.921 0 40 CCAB NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 36723754 TZTUJDIMXLUCTG-UHFFFAOYSA-N 253.733 0.947 0 40 CCAB COC(=O)CN(C(=O)CC(C)C)[C@@H]1CCS(=O)(=O)C1 32641269 XWNKVJIBARDGNA-SNVBAGLBSA-N 291.369 0.221 0 40 CCAB Cc1nccc([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1 72385287 LBBGSVPNELFOPV-ZDUSSCGKSA-N 285.307 0.789 0 40 CCAB COc1ccc(NS(C)(=O)=O)cc1-n1cnnn1 36358273 XMFZQNPFWMPDPV-UHFFFAOYSA-N 269.286 0.042 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](CNCC(=O)O)C1 79392290 SPGLHPFYXOTHCF-SECBINFHSA-N 258.318 0.918 0 40 CCAB CSc1ncc(CN[C@H](C(=O)O)[C@@H](C)O)cn1 218769072 HRJHZOGIXKFYHV-SVRRBLITSA-N 257.315 0.122 0 40 CCAB CCC[C@@]1(C)C(=O)NCCN1Cc1ncnn1C 187317393 WJRFXRUVWMJOIQ-LBPRGKRZSA-N 251.334 0.306 0 40 CCAB Cc1c[nH]nc1[C@@H]1CCN(C(=O)Cn2cccn2)C1 72386096 CUIMGQUWSQSHGB-LLVKDONJSA-N 259.313 0.931 0 40 CCAB CCc1cc(N[C@H]2CCCN(CCO)C2=O)nc(C)n1 133160349 ZHKFFXWEIGREMY-LBPRGKRZSA-N 278.356 0.743 0 40 CCAB CCc1nnc2n1C[C@@H](NC(=O)c1cnc(C)cn1)CC2 97198574 RPJOIUNGSQORDQ-JTQLQIEISA-N 286.339 0.684 0 40 CCAB Fc1cnc(N2CCOC[C@]3(CCCNC3)C2)nc1 96229360 MJFCTKRHRLBALO-ZDUSSCGKSA-N 266.320 0.822 0 40 CCAB O=C(C1CCOCC1)N1CC[C@@](O)(CN2CCCC2)C1 257219812 DIGJZKRZTMHOFN-OAHLLOKOSA-N 282.384 0.472 0 40 CCAB O=C(c1cscn1)N1CC[C@@](O)(CN2CCOCC2)C1 257242078 IBAHODGWRLIALY-CYBMUJFWSA-N 297.380 0.052 0 40 CCAB CO[C@H]1CN(C(=O)c2cncnc2C)C[C@@]12CCCO2 257269064 MOKOLRZVLNORQV-JSGCOSHPSA-N 277.324 0.805 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cn(C)nc1C 257294656 QVCMVCUOARDDMI-GFCCVEGCSA-N 289.339 0.974 0 40 CCAB CN(CC1(O)CCOCC1)[C@@]1(C)CCS(=O)(=O)C1 585284461 SLFVXVFQSOMPNA-NSHDSACASA-N 277.386 0.037 0 40 CCAB CN(C)C/C=C/C(=O)N1CC[C@]2(CCCO2)[C@H](O)C1 585289738 MRYHLAHFVRJMDT-CLDOCUBWSA-N 268.357 0.247 0 40 CCAB CCONC(=O)c1cc(S(=O)(=O)NC(C)C)cn1C 30603851 QKXSFBIXCJGMIS-UHFFFAOYSA-N 289.357 0.393 0 40 CCAB CC(=O)N1CCN(C(=O)c2ccc(N(C)C)nc2)CC1 32152393 CNUHYUACQMTPIF-UHFFFAOYSA-N 276.340 0.452 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1cc(Cl)ccc1O 35207798 NUEOLHRUVQOKGZ-UHFFFAOYSA-N 292.744 0.325 0 40 CCAB Cc1ccccc1C(=O)N[C@H](CC(N)=O)C(=O)O 19074362 GVUHYGQATFRMOU-SECBINFHSA-N 250.254 0.053 0 40 CCAB CC(C)OC[C@H](O)CN1CCN(c2ccncc2)CC1 96473811 PUXDRODJJKNGBN-OAHLLOKOSA-N 279.384 0.990 0 40 CCAB COc1ccc(CNC(=O)/C=C/C(=O)O)cc1OC 384248 FPYJEXFGDFMOOG-AATRIKPKSA-N 265.265 0.961 0 40 CCAB O=C(c1cscn1)N1CC[C@H](N2CCOC2=O)C1 618255912 AKACAAPFLXXMGJ-QMMMGPOBSA-N 267.310 0.810 0 40 CCAB COc1ccccc1NC(=O)C(=O)NCCCN(C)C 5184272 AEMPGPPWCCJTKM-UHFFFAOYSA-N 279.340 0.702 0 40 CCAB C[C@H](O)[C@@H](NC(=S)NCc1ccccc1)C(=O)O 12381090 UGXYCEPCYFBKDR-WCBMZHEXSA-N 268.338 0.485 0 40 CCAB NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 17000363 YLVGCKUYWFCKIV-GFCCVEGCSA-N 288.307 0.733 0 40 CCAB NS(=O)(=O)c1ccc(C(=O)O)cc1Br 19844360 QTSKFCIAMZEPJN-UHFFFAOYSA-N 280.099 0.795 0 40 CCAB CCCc1nnsc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 19746920 ZCQFPXMBLMHJTA-GFCCVEGCSA-N 298.368 0.207 0 40 CCAB CN(C)[C@@H](CNS(=O)(=O)N(C)C)c1ccco1 36078808 BUJSCAXIYKJOSQ-VIFPVBQESA-N 261.347 0.278 0 40 CCAB O=C(NCC1CC1)[C@H]1C[C@]12CCN(C(=O)c1cc[nH]n1)C2 1565549495 YCSVLVINZZZILW-ABAIWWIYSA-N 288.351 0.788 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCc3onc(CO)c3C2)no1 2055729859 UVDBMZCOGUURMW-QMMMGPOBSA-N 277.280 0.751 0 40 CCAB O=C([C@@H]1CN(c2ncncc2F)CCO1)N1CCCCC1 2086856575 APESZKMRXHTGHO-LBPRGKRZSA-N 294.330 0.833 0 40 CCAB CN(C)c1ccc(NC(=O)C(=O)NCC2(CO)CC2)cc1 49030086 FQZGKSHJUGJHAS-UHFFFAOYSA-N 291.351 0.580 0 40 CCAB O[C@H]1CCCN(c2ncc3c(n2)C[C@H]2CC[C@H]3N2)C1 247849277 FXTPQGVHWZBLPA-JFGNBEQYSA-N 260.341 0.787 0 40 CCAB Cc1ccc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)nn1 371796199 LMVRUTWWUBKHSP-LLVKDONJSA-N 296.396 0.836 0 40 CCAB CCCn1nc(C(=O)NC(C)(C)C(=O)OC)ccc1=O 40072382 BKIQXRJTMFTBIC-UHFFFAOYSA-N 281.312 0.335 0 40 CCAB Cc1c(C(=O)OC(C)C)nnn1-c1nonc1N 63649 KUDMMCRYZIYTOB-UHFFFAOYSA-N 252.234 0.106 0 40 CCAB O=C1CCCN1C(=O)Cn1cnc2cc(F)ccc2c1=O 31780623 FCGRUFMTCMVJIS-UHFFFAOYSA-N 289.266 0.685 0 40 CCAB COc1ccc(CN(C)Cc2nc(N)nc(N)n2)cc1F 32751485 CTSPHAXBEVOKKB-UHFFFAOYSA-N 292.318 0.816 0 40 CCAB O=C(NCC(F)(F)F)c1ccc(-n2cnnn2)cc1 32731320 YGTIZYALVWZGOZ-UHFFFAOYSA-N 271.202 0.954 0 40 CCAB Cc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1 558152 UZVSWHBVSSJQSW-UHFFFAOYSA-N 276.325 0.645 0 40 CCAB CCn1cnc(C[C@@H](NC(=O)C(F)(F)F)C(=O)O)c1 2028263 GXKJVMQRGZWHFO-SSDOTTSWSA-N 279.218 0.577 0 40 CCAB COc1cccc(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1 22549185 FYDAYBHIIUKQIG-AWEZNQCLSA-N 297.376 0.931 0 40 CCAB CCCc1noc(CSc2nc(N)cc(=O)[nH]2)n1 22611010 NDWPCTBIPBCBGU-UHFFFAOYSA-N 267.314 0.980 0 40 CCAB CC(=O)N[C@@](C)(C(=O)O)c1ccc(S(C)(=O)=O)cc1 104245254 XHOXWQZANFLTCD-GFCCVEGCSA-N 285.321 0.526 0 40 CCAB biogenic,in-vitro COC(=O)CNC(=O)c1cccnc1OCC(F)(F)F 24803675 YWBVLMSDXYESGK-UHFFFAOYSA-N 292.213 0.926 0 40 CCAB Cc1cccc2nc(C(=O)O[C@H](C)C(=O)NC(N)=O)cn12 22616273 OYNFYCUENDXTOV-MRVPVSSYSA-N 290.279 0.383 0 40 CCAB CN(Cc1ccco1)C(=O)NC1CCN(CC(N)=O)CC1 45401875 VIXJJGJMSSYHKM-UHFFFAOYSA-N 294.355 0.371 0 40 CCAB CCOC(=O)N[C@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 48363365 BVDRLZHXGNSELG-QWRGUYRKSA-N 270.329 0.903 0 40 CCAB CC(=O)N1CCCN(CCC(=O)NC2CC2)CC1 45736361 WUJAWPNQWFVZFH-UHFFFAOYSA-N 253.346 0.209 0 40 CCAB CCCCNC(=O)NC1CCN(S(C)(=O)=O)CC1 29723259 HKVWXZPXJRACNS-UHFFFAOYSA-N 277.390 0.510 0 40 CCAB CS(=O)(=O)CCNC(=O)NCCc1ccccc1 48909105 GGIJNFIFWZHTPK-UHFFFAOYSA-N 270.354 0.573 0 40 CCAB CO[C@@H](C)C(=O)NCc1ccnc(-n2ccnc2)c1 49429045 GHSHGQSTVKYZFR-JTQLQIEISA-N 260.297 0.918 0 40 CCAB CC(=O)Nc1ccccc1C(=O)NCCN1CCOCC1 19702510 ANDMYLKYIXOPFP-UHFFFAOYSA-N 291.351 0.707 0 40 CCAB Cn1c(=O)n(C)c2cc(CNn3cn[nH]c3=S)ccc21 7602021 YYCJRETWEREVOS-UHFFFAOYSA-N 290.352 0.875 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2ccncc2Cl)CCO1 91449348 BYARUPUQHVYSGS-SECBINFHSA-N 270.672 0.661 0 40 CCAB CCNC(=O)Nc1cccc(F)c1C(=O)NCC(=O)OC 69593182 MPEWTWOFMJYRAN-UHFFFAOYSA-N 297.286 0.870 0 40 CCAB CN(C)c1cccc(C(=O)NCC[S@](C)=O)c1 69599671 JAPNCVHPLGAGJU-QGZVFWFLSA-N 254.355 0.861 0 40 CCAB CCCC(=O)N1CC2(C1)[C@@H](COCC)CCS2(=O)=O 306124590 BTYUEHUWZUREQF-LLVKDONJSA-N 289.397 0.839 0 40 CCAB O=C1c2ccccc2C(=O)N1CCN1CCCNCC1 37400014 HTFUWUJSBZRSCY-UHFFFAOYSA-N 273.336 0.578 0 40 CCAB CNC(=O)[C@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 72378226 HPUXEFFMHUEGDE-CYBMUJFWSA-N 264.329 0.408 0 40 CCAB O=C1CCSC[C@H](C(=O)NCc2ccccn2)N1 75171154 QJDLUAUMUHZABI-SNVBAGLBSA-N 265.338 0.320 0 40 CCAB C[C@@H](NS(=O)(=O)c1ccc(C=O)cc1)C(=O)O 72206380 GWSWSTBXIYEVFU-SSDOTTSWSA-N 257.267 0.251 0 40 CCAB CS(=O)(=O)NCCc1csc(N2CCCC2)n1 49717830 XAVPFVVXIIQVQB-UHFFFAOYSA-N 275.399 0.835 0 40 CCAB COc1cc(C)c(S(=O)(=O)N2CCNC(=O)C2)c(C)c1 44915131 WKEYRYJZBHGGNC-UHFFFAOYSA-N 298.364 0.433 0 40 CCAB CN(C)C(=O)Cn1nc(C(F)(F)F)cc1C(=O)O 47476093 AQLXGWRXASLIQL-UHFFFAOYSA-N 265.191 0.688 0 40 CCAB CCO[C@@H]1C[C@](O)(CNC(=O)CN(C)C)C1(C)C 191782708 FXZODIFMZOOTHG-MFKMUULPSA-N 258.362 0.230 0 40 CCAB CN(C)[C@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1ccco1 48094480 JNOOCSQDHYMXFL-GHMZBOCLSA-N 279.340 0.525 0 40 CCAB CC(=O)[C@@](Cl)(I)S(C)(=O)=O 96518253 LXYIQLCPDHRPEL-SCSAIBSYSA-N 296.513 0.948 0 40 CCAB O=C([C@H]1COC[C@H]2CN(CC3CC3)C[C@H]21)N1CCOCC1 96040723 HEDHNTLQSCNJPW-KFWWJZLASA-N 294.395 0.450 0 40 CCAB O=C(Cn1cnnn1)NC[C@@]1(O)CCCc2ccccc21 96427008 FKQGZZYXXORNFN-AWEZNQCLSA-N 287.323 0.013 0 40 CCAB CCN(CC)C(=O)c1ccc(S(N)(=O)=O)cn1 330620200 JHEPBGVLDRGZGB-UHFFFAOYSA-N 257.315 0.211 0 40 CCAB CN(C)Cc1nnn2c1CN(C(=O)[C@H]1CCCO1)CCC2 96259480 JGMCIUBGVLJOCD-CYBMUJFWSA-N 293.371 0.251 0 40 CCAB CN(C)CC(=O)N1C[C@@H]2CN(Cc3cccnc3)C[C@@H]2C1 96161512 NMTSPHXNBCKZCV-GASCZTMLSA-N 288.395 0.533 0 40 CCAB CN(C)CCN1CCO[C@H]2CN(Cc3ccccn3)C[C@H]21 96054301 IDNWXTKPEPXQSX-CVEARBPZSA-N 290.411 0.528 0 40 CCAB OCCOCc1n[nH]c2c1CN(Cc1ccccn1)C2 96260213 BJLAFKRRJICOIG-UHFFFAOYSA-N 274.324 0.829 0 40 CCAB CC(=O)N(C)C[C@]1(O)CCCN(c2ncccn2)C1 257236560 HCSMPHAXJVHIJZ-CYBMUJFWSA-N 264.329 0.286 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)CCCN2CCCC2)CCO1 257263425 LPWLEEIIEZNDCG-OAHLLOKOSA-N 297.399 0.226 0 40 CCAB O=C(CNC1=NS(=O)(=O)c2ccccc21)N1CCCC1 17356203 PSWDIOSDWUBOPQ-UHFFFAOYSA-N 293.348 0.348 0 40 CCAB C[C@@H]1C(=O)O[C@H]([C@@H]2CCC[C@@H](CCC(=O)O)O2)[C@H]1O 1534685673 QXFOLSRGHCBTKB-DWFQIMNCSA-N 272.297 0.711 0 40 CCAB CSc1nc(C)cc(N2CCN(CCO)CC2)n1 1889062008 ULRTZIZCPCXDRU-UHFFFAOYSA-N 268.386 0.621 0 40 CCAB COC(=O)[C@H]1C[C@@H](CN)CN1C(=O)OC(C)(C)C 144908375 MZYOLCKXFNORTA-DTWKUNHWSA-N 258.318 0.744 0 40 CCAB CCOC(=O)c1cnn2c3c(cnc12)CCOC3=O 32627713 DYINSXCFGQLYKL-UHFFFAOYSA-N 261.237 0.619 0 40 CCAB in-vitro COCCNC(=O)Cn1cnc2ccc(Cl)cc2c1=O 5084420 CDOBFXOWXOATAC-UHFFFAOYSA-N 295.726 0.813 0 40 CCAB CCCC[S@](=N)(=O)CC[C@@H](N)P(=O)(O)O 17140279 OJAKPNGDSHOYDI-ZIDLFYJRSA-N 258.280 0.686 0 40 CCAB CN(Cc1nc2ccccc2[nH]1)C(=O)Cc1nonc1N 19586301 YQCHGDCNGXMPBL-UHFFFAOYSA-N 286.295 0.729 0 40 CCAB C[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(N)=O 22051125 PYZXYZOBPGPOFQ-PSASIEDQSA-N 252.270 0.148 0 40 CCAB in-vitro O=C(NC1CC1)[C@@H]1CN(c2ncc(F)cn2)CCO1 1889068102 NHPMIYWCVVUSHF-JTQLQIEISA-N 266.276 0.100 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)c3cc[nH]c3)CC[C@@H]21 1565549298 UGSBJBOYZONJPU-STQMWFEESA-N 263.341 0.950 0 40 CCAB CCCNC(=O)C(=O)NCC1CCN(C(C)C)CC1 12441360 WMIGBNZRMVOEKW-UHFFFAOYSA-N 269.389 0.749 0 40 CCAB CN(C)Cc1noc2c1C[C@@H](NS(=O)(=O)C1CC1)CC2 2055730144 DFZCYGDRRULMEF-VIFPVBQESA-N 299.396 0.675 0 40 CCAB Cc1oncc1C(=O)NCc1cn(-c2ccncc2)nn1 575414777 QZCVYRZDJCUDPF-UHFFFAOYSA-N 284.279 0.889 0 40 CCAB N[C@@H](Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)O 504573922 BSPIELMLGWFUPR-LBPRGKRZSA-N 272.304 0.902 0 40 CCAB CCOC(=O)c1cnc(SCC(=O)NC)nc1N 5969343 OHQRJIPCEMPYPN-UHFFFAOYSA-N 270.314 0.074 0 40 CCAB CCn1c(=O)[nH]c(=O)c2c(C(=O)O)cc(C3CC3)nc21 20216522 WGKBBEVJIBGVPL-UHFFFAOYSA-N 275.264 0.680 0 40 CCAB O=C(NCCCn1cnc2ccccc21)[C@@H]1C[C@@H](O)CN1 40809453 KUXZBBCITBOQDO-YPMHNXCESA-N 288.351 0.265 0 40 CCAB c1ccc(Cn2nnnc2CN2CCNCC2)cc1 37399651 XHJQBZNNDGBQOW-UHFFFAOYSA-N 258.329 0.127 0 40 CCAB CN(CCCCNC(=O)Cn1cnnn1)c1ccccc1 53211534 IIWZGUZZYNMGSN-UHFFFAOYSA-N 288.355 0.706 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@H]1CC(=O)N(Cc2ccco2)C1 41778846 PIKXRPXEYXCMEO-NWDGAFQWSA-N 292.335 0.923 0 40 CCAB O=C(C1[C@@H]2CCCC[C@@H]12)N(CCO)CCN1CCOCC1 104320212 PQFXTEKRBJGRHS-ZIAGYGMSSA-N 296.411 0.576 0 40 CCAB COC(=O)[C@@H]1CCCCN1C(=O)C1=NN(C)C(=O)CC1 42647787 IXARQTVCYPPKPS-JTQLQIEISA-N 281.312 0.149 0 40 CCAB C/C=C/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O 104203215 BLJUUFICOYJFEX-DRXSQCJNSA-N 254.289 0.249 0 40 CCAB O=C(O)[C@@H]1c2ccccc2CCN1C(=O)[C@H]1COCCO1 43593814 XYIXPOWNIYTZNW-OLZOCXBDSA-N 291.303 0.612 0 40 CCAB Cc1noc(-c2cccnc2NC[C@H](O)CO)n1 97103093 KMTAWHLKWSWGCY-QMMMGPOBSA-N 250.258 0.205 0 40 CCAB CCOC(=O)[C@@H]1NCCN(Cc2ccccc2)C1=O 59246740 UOGGRRXSCOBDRB-GFCCVEGCSA-N 262.309 0.550 0 40 CCAB C[C@]12CCC(=O)N1[C@H](C(=O)N1CC[C@H](C(=O)O)C1)CS2 62118112 RWKXEFIEXPKHBG-RVBZMBCESA-N 298.364 0.374 0 40 CCAB CC(C)NC(=O)CN(C)[C@H](C)c1nc(N)nc(N(C)C)n1 27365452 GFDPOOWQEXNCGN-SECBINFHSA-N 295.391 0.037 0 40 CCAB c1ncc2c(n1)CN(c1ncnc3[nH]cnc13)CC2 95394217 JJKUZQJOABYQLR-UHFFFAOYSA-N 253.269 0.706 0 40 CCAB CO[C@@H](C)C(=O)NC[C@H](O)CN1CCC(C)CC1 84699881 KFWWDFYMABQIGW-RYUDHWBXSA-N 258.362 0.230 0 40 CCAB C[C@@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(N)=O 12901378 KICUZIRVYGRQJJ-MRVPVSSYSA-N 298.726 0.877 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Oc1ccc(C(N)=O)cc1 8939240 CZDKCGQXGDENAY-QMMMGPOBSA-N 279.296 0.399 0 40 CCAB COc1ccc(/C=C/C(=O)N[C@@H]2CCC(=O)NC2=O)cc1 38439421 WBPFIWDWOSGAHP-WNPFHQFXSA-N 288.303 0.630 0 40 CCAB NCCNC(=O)[C@H]1CCCN(c2nc3ccccc3[nH]2)C1 63180602 KDGUECPYBKJPRV-NSHDSACASA-N 287.367 0.854 0 40 CCAB Cn1c(NC(=O)Nc2cccc(F)c2)cc(=O)n(C)c1=O 6219228 VFCPIMJVAUPVOP-UHFFFAOYSA-N 292.270 0.867 0 40 CCAB Cc1nn(CC(=O)O)cc1I 6254776 KWALNBZCFRDIRG-UHFFFAOYSA-N 266.038 0.881 0 40 CCAB CCc1ncncc1C(=O)NCCN1C[C@@H](C)O[C@H](C)C1 65447600 CTNOBRUWFAXYBE-VXGBXAGGSA-N 292.383 0.878 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2nccn2C1 65516983 CCXQTLUVUKWQDH-NEPJUHHUSA-N 276.340 0.325 0 40 CCAB CCN(CC)S(=O)(=O)N[C@H](C)[C@@H]1CCCO1 65592158 BHZQTAAKBLVMMP-ZJUUUORDSA-N 250.364 0.730 0 40 CCAB COc1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 6669623 VIVAZFLKTWZSFP-GHMZBOCLSA-N 298.389 0.555 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N(C)CCOc1ccc(F)cc1 9363849 KONOEXVRVBUJSV-SNVBAGLBSA-N 297.330 0.980 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1 8392157 NXEVAVWUKDKZFR-MRVPVSSYSA-N 272.326 0.099 0 40 CCAB CCN1CCN(C(=O)[C@@H](C)N[C@H](C)Cn2cccn2)CC1 69443345 DQVJJMAKXBWVBF-ZIAGYGMSSA-N 293.415 0.414 0 40 CCAB Cc1cnn([C@@H](C)[C@H](C)NCCCNS(C)(=O)=O)c1 71882192 ZUBKQTSSDCZYOG-RYUDHWBXSA-N 288.417 0.670 0 40 CCAB CC(C)[C@H](C(=O)N1CCN(C[C@H](C)O)CC1)N1CCCC1 69876112 VFPXNEVFYQHSEG-LSDHHAIUSA-N 297.443 0.632 0 40 CCAB O=C(CCNC1COC1)N1CCN(c2ccccn2)CC1 95450993 JWKKAEQOMNRYCD-UHFFFAOYSA-N 290.367 0.109 0 40 CCAB C[C@H]1CN=C(N2CCN(CCn3cncn3)CC2)S1 95408959 PDUCRMCYXSOOPL-NSHDSACASA-N 280.401 0.387 0 40 CCAB CC(C)N(C)S(=O)(=O)NCC(C)(C)CCCO 95459021 IMAGVLMJBICGIK-UHFFFAOYSA-N 266.407 0.960 0 40 CCAB COC(=O)[C@H]1C[C@@H](OC)CN1C(=O)c1cccc(C)n1 95957507 AQQLFRXHTYTKAK-ZYHUDNBSSA-N 278.308 0.793 0 40 CCAB CCn1c(=O)n(CCO)c(=O)c2cc(OC)c(OC)cc21 71279416 PAIKTEVEMQUSFY-UHFFFAOYSA-N 294.307 0.193 0 40 CCAB C1CN(C[C@H]2CC[C@H](CN3CCOCC3)O2)CCO1 31924351 XHDXKSCPCWEIEC-ZIAGYGMSSA-N 270.373 0.198 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](O)C1 33572467 JEPDCFNFCAHXDP-SNVBAGLBSA-N 259.302 0.971 0 40 CCAB CN(C)[C@](C(=O)O)(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 72210155 CMDOSJWACNQRCU-TZMCWYRMSA-N 297.376 0.963 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)CO 218027202 ZDPQEINZCNRYAS-UTUOFQBUSA-N 255.339 0.277 0 40 CCAB O=c1nc(N2CCO[C@@H](c3ccccc3)C2)cn[nH]1 41194216 DSHKCKCILGXTNU-LLVKDONJSA-N 258.281 0.743 0 40 CCAB CNC(=O)NC(=O)CCN(Cc1cnn(C)c1)C(C)C 48658988 RIWYVNLHCPKTIX-UHFFFAOYSA-N 281.360 0.476 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@H]2CN(Cc3ccncc3)C[C@H]1O2 96252801 WPGKXUQRGMOSER-HZSPNIEDSA-N 275.352 0.759 0 40 CCAB CCC[C@@H](NC(=O)c1cnsn1)c1nnn[nH]1 96466434 SHSPOFIUBRXBRO-RXMQYKEDSA-N 253.291 0.322 0 40 CCAB CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnn(C)c1C 93652364 HJRHSOKYQYJCOZ-KWQFWETISA-N 251.286 0.723 0 40 CCAB CNS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(C)c1 96193194 ABJXSPVHKUCELH-UHFFFAOYSA-N 286.353 0.370 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(CN)C(=O)O 242648524 QXZYBMOFXWTNRG-UMNHJUIQSA-N 287.312 0.366 0 40 CCAB O=C(c1noc2c1CCCC2)N1C[C@H](O)[C@]2(CCCO2)C1 257271192 MXFQBDMVMJGDLO-WFASDCNBSA-N 292.335 0.919 0 40 CCAB O=S(=O)(N1CCCC1)N1CCC[C@H](c2cnccn2)C1 257253532 JZHQWGIUFOLNEY-LBPRGKRZSA-N 296.396 0.997 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2nccc3ccccc23)C[C@H]1O 257312156 UMRXREOMPGSVBX-ZIAGYGMSSA-N 285.347 0.982 0 40 CCAB O=C1OCCN1c1nccnc1CC1CCNCC1 257321066 VZXZOKGKDALGQU-UHFFFAOYSA-N 262.313 0.975 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(CN)C(=O)O 252514962 FNZBPKREVZGARW-FOGDFJRCSA-N 269.322 0.227 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1C(=O)c1conc1C 585276775 IRMMSSUIRHFINA-AWEZNQCLSA-N 295.339 0.740 0 40 CCAB Cc1c(CN2Cc3ncn(C)c3C[C@H]2CO)cnn1C 585094608 FKISYTIXFRAWFI-LBPRGKRZSA-N 275.356 0.381 0 40 CCAB O=C(CN1CCC[C@@H]1C(=O)O)NCCOc1ccccc1 35302891 IUYZANDRKUMXTC-CYBMUJFWSA-N 292.335 0.731 0 40 CCAB CCn1c(=O)[nH]c2c(C(N)=O)nc(-c3ccoc3)nc21 72398439 UMOPCDRCUJYGIQ-UHFFFAOYSA-N 273.252 0.498 0 40 CCAB O=C1C[C@H]2CC[C@@H](CN1)N2CC(=O)NCc1cccs1 248004174 SCMVKBZQTCWCAA-MNOVXSKESA-N 293.392 0.717 0 40 CCAB Cn1nccc1/C=C/C(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 97059416 XLPWWPFJZBIZLP-NUNSBDKSSA-N 263.297 0.803 0 40 CCAB CCS(=O)(=O)N1CCN([C@H](C)C(F)(F)F)CC1 98018577 KRVVEAOCQXQTFE-MRVPVSSYSA-N 274.308 0.905 0 40 CCAB CN([C@H]1CCN(c2ncc(Cl)cn2)C1)S(C)(=O)=O 1888843650 NDBAHNNMTUOACA-VIFPVBQESA-N 290.776 0.600 0 40 CCAB COCC(=O)N1CC[C@@H](Oc2nccnc2OC)C1 225806804 QBEPZIAXVMEIAB-SECBINFHSA-N 267.285 0.111 0 40 CCAB O=C(O)[C@@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2 11727242 ALRFGMNPDJWCRG-VIFPVBQESA-N 263.249 0.991 0 40 CCAB CCOC(=O)c1cc(CN[C@H]2CCS(=O)(=O)C2)on1 12410833 ASHOLFDXMIXCQN-QMMMGPOBSA-N 288.325 0.128 0 40 CCAB Cn1c(=O)c2nc([C@@H]3C[C@@H]4C=C[C@H]3C4)[nH]c2n(C)c1=O 17380900 DHCFSHMXNMARAU-HRDYMLBCSA-N 272.308 0.640 0 40 CCAB C[C@H]1CCCCN1CC(=O)N1CCC(C(N)=O)CC1 520613 SUMOHHJUUBHSKB-NSHDSACASA-N 267.373 0.585 0 40 CCAB CNC(=O)NC(=O)CSc1nnnn1-c1ccccc1 3510500 PNQYLTNFWFPQJR-UHFFFAOYSA-N 292.324 0.210 0 40 CCAB COCCCNC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 36644324 RLGAJVPBSCSKNV-SKDRFNHKSA-N 272.370 0.593 0 40 CCAB N[C@@H]1CCCN(Cc2cc(=O)n3ccccc3n2)C1 41029342 DPEPFERXNVCBOI-LLVKDONJSA-N 258.325 0.618 0 40 CCAB CCS(=O)(=O)N1CCC2(CCN(C)C2=O)CC1 96046728 RYQNYQUCLZVYNK-UHFFFAOYSA-N 260.359 0.280 0 40 CCAB O=S1(=O)C[C@H]2[C@H](C1)Sc1ncnc3ncn2c13 9614894 FWTFLWHNCOSUFY-WDSKDSINSA-N 268.323 0.270 0 40 CCAB CN(C)CCN1CCO[C@H]2CCN(C(=O)C3CC3)CC[C@@H]21 2055746326 PCJHQPLOCQIORS-GJZGRUSLSA-N 295.427 0.650 0 40 CCAB O=S1(=O)CC[C@@H](Nc2cc(-n3cccn3)ncn2)C1 1888857066 CWZZJUMGGKVZEM-SECBINFHSA-N 279.325 0.261 0 40 CCAB Nc1[nH]c(=S)[nH]c(=O)c1NC(=O)c1ccco1 11919889 APAGAXLAJGOZOF-UHFFFAOYSA-N 252.255 0.860 0 40 CCAB Cc1ccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)nc1 30556696 PTJXLNTZOZXOET-JTQLQIEISA-N 283.353 0.753 0 40 CCAB CC(C)COc1ccccc1C(=O)N[C@@H](CO)C(=O)O 340739 ANAOXQPNAIEGRU-NSHDSACASA-N 281.308 0.897 0 40 CCAB COCCN1C(=O)C[C@@H](Nc2ccc3c(c2)OCO3)C1=O 102202764 AKWSHIXPTNMXQY-SNVBAGLBSA-N 292.291 0.601 0 40 CCAB O=C(NCc1cccnc1)[C@H]1CC(=O)N(CC2CC2)C1 32815730 AUUDADDCYBWRGO-ZDUSSCGKSA-N 273.336 0.956 0 40 CCAB C1CCc2c(sc3c2-c2nnnn2-c2nnnn2-3)C1 495592 GFQFAGOQEBBHCE-UHFFFAOYSA-N 272.297 0.559 0 40 CCAB CCn1ncc(NC(=O)c2cnn(C)c2C)c1C(N)=O 2781888 DIXPHLZUHVLRQQ-UHFFFAOYSA-N 276.300 0.296 0 40 CCAB Cn1c(=O)c2[nH]c(SCCN)nc2n(C)c1=S 1657082 CVTBDDZOQQKJEF-UHFFFAOYSA-N 271.371 0.380 0 40 CCAB O=C(NCC[C@@H](O)C(=O)O)OCc1ccccc1 2145782 ULKOBRDRCYROKY-SNVBAGLBSA-N 253.254 0.748 0 40 CCAB Cc1cccc(NC(=O)C[C@@H]2OCCN(CCN)C2=O)c1 8559502 OFLSJXAKKOJMCQ-ZDUSSCGKSA-N 291.351 0.510 0 40 CCAB CN(CC(=O)O)CC(=O)N1CCc2sccc2C1 35305438 QXYMHADEVVXKAL-UHFFFAOYSA-N 268.338 0.649 0 40 CCAB C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCC(O)CC1 27536915 OUTSBIHKEOWHHJ-MRVPVSSYSA-N 297.380 0.631 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1cccc(NC(C)=O)c1 12695879 QTNPKNCUVDBUQA-SECBINFHSA-N 277.324 0.899 0 40 CCAB COCCN(CCOC)c1nc(N)nc2c1nc(C)n2C 57279133 LLAFVZBHRTUOGB-UHFFFAOYSA-N 294.359 0.353 0 40 CCAB C[C@@H]1CN(C(=O)CCCn2cccc2)CCS1(=O)=O 97143482 REBTUPSTUOEJNU-GFCCVEGCSA-N 284.381 0.914 0 40 CCAB C[C@@H](NC(=O)[C@@H](C)N1CCNC(=O)C1)c1ccc(F)cc1 12816223 VWHAICXAFXRJGN-GHMZBOCLSA-N 293.342 0.823 0 40 CCAB CC(C)S(=O)(=O)[C@H](C)C(=O)OC[C@H]1CCCO1 62638778 GZTPKELXXQFDSG-NXEZZACHSA-N 264.343 0.920 0 40 CCAB NC(=O)c1cnc(NC(=O)C[C@H]2CCCO2)s1 97366213 LYTUYTYUVLEOTE-ZCFIWIBFSA-N 255.299 0.750 0 40 CCAB CC1(C)CCCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 87658730 YTVKUXUIYJYWFU-QWRGUYRKSA-N 261.387 0.656 0 40 CCAB CCc1nc(NC(=O)[C@@H]2C[C@H](O)CN2)sc1C 49184655 HMGNNHHMWHPDPI-CBAPKCEASA-N 255.343 0.675 0 40 CCAB O=C(Cc1cccc(F)c1F)NC[C@]1(O)CCOC1 95438518 HXZJBWJBLKJVAS-CYBMUJFWSA-N 271.263 0.775 0 40 CCAB CCc1cc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)ncn1 65588008 WOEFTYVQZRUETN-ZDUSSCGKSA-N 290.367 0.867 0 40 CCAB NCCCNS(=O)(=O)c1cccc2cnccc12 14958041 TWCBRFPELLHNLG-UHFFFAOYSA-N 265.338 0.862 0 40 CCAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(N)=O)C1=O 15399084 ARRJKBKBQWUHMX-LBPRGKRZSA-N 283.234 0.217 0 40 CCAB CCONC(=O)CNC(=O)c1ccc2c(c1)OCO2 15553970 KHZTUPLOMKNRQV-UHFFFAOYSA-N 266.253 0.213 0 40 CCAB CCN(CC)c1nc(NCCO)c2cnn(C)c2n1 7449819 QERZDJMNYIUMCJ-UHFFFAOYSA-N 264.333 0.614 0 40 CCAB CO[C@H](CNC(=O)c1n[nH]c(=O)[nH]1)c1ccc(F)cc1 83897597 AUSBUCRHWGPQBQ-SECBINFHSA-N 280.259 0.355 0 40 CCAB O=C(NCCNC(=O)c1cc(F)ccc1F)c1ccn[nH]1 97057877 HBJDLPCTIFZENU-UHFFFAOYSA-N 294.261 0.848 0 40 CCAB O=C(c1ncn(-c2ccccc2)n1)N1CCC[C@@H]1CO 95994016 IPZVWFMISZBBGL-GFCCVEGCSA-N 272.308 0.864 0 40 CCAB CC(C)=CC(=O)O[C@H](C)C(=O)N1CCC[C@H](C(N)=O)C1 95948030 ZYOYMDGHOYJSAK-MNOVXSKESA-N 282.340 0.608 0 40 CCAB CCc1cc(=O)[nH]c(Cn2nnc3ccccc3c2=O)n1 89282877 GSKBBVKREBRCIQ-UHFFFAOYSA-N 283.291 0.486 0 40 CCAB COCC(=O)Nc1ccnc(OCCN(C)C)c1 89314362 IUZBVKDZMCYWKK-UHFFFAOYSA-N 253.302 0.607 0 40 CCAB CC[C@H]1CN(C(=O)CN2CSCC2=O)C[C@H]1N(C)C 89948420 BPTRSMSBGIZEHD-WDEREUQCSA-N 285.413 0.318 0 40 CCAB COCc1c(C(=O)O)nnn1-c1ccc2c(c1)OCCO2 65288239 XPYBQEOYVHUUBV-UHFFFAOYSA-N 291.263 0.883 0 40 CCAB COC(=O)[C@H](C)N(C(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 32641419 XXZRYAZAVGYSKN-VHSXEESVSA-N 291.369 0.220 0 40 CCAB CCS(=O)(=O)[C@H]1CC[C@@](COC)(C(N)=S)C1 217953243 HKGALJUIYLGDQB-WCBMZHEXSA-N 265.400 0.893 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@H](O)c1cccn1C 75155106 QEMYLDLXGCRPLV-NSHDSACASA-N 299.352 0.642 0 40 CCAB COc1nc(C)cc(C(=O)NC[C@@H]2CCCO2)n1 72240434 ZEFWJBPIOIBVHT-VIFPVBQESA-N 251.286 0.702 0 40 CCAB CSCC[C@](C)(O)CNC(=O)C(=O)Nc1cccnc1 75157606 NGYOTEXXOIGLME-ZDUSSCGKSA-N 297.380 0.640 0 40 CCAB CCNc1ncc(C2=NO[C@H](C(=O)N(C)C)C2)cn1 226080474 YEDZNOQWAZXAAR-JTQLQIEISA-N 263.301 0.490 0 40 CCAB O=S1(=O)N[C@@H]2CN(CC3CC3)C[C@@H]2Oc2ccccc21 514290365 YSKWLSBMLZTZTR-YPMHNXCESA-N 294.376 0.820 0 40 CCAB biogenic,in-vitro CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(N)cc1 96521943 KPASONHDCVQWDW-GHMZBOCLSA-N 259.327 0.098 0 40 CCAB O=C(Nc1nnn[nH]1)c1n[nH]c2c1COc1ccccc1-2 96232394 DAKCGQMORCPFEH-UHFFFAOYSA-N 283.251 0.735 0 40 CCAB COCC(=O)N1CCc2c(nnn2CC2CC2)[C@H]1COC 96060574 QALTWDSNHXMPOB-GFCCVEGCSA-N 294.355 0.407 0 40 CCAB CCN(CC)C(=O)[C@@H]1Cn2ccnc2C2(CCNCC2)O1 96144865 XKBFESNGECPEOA-LBPRGKRZSA-N 292.383 0.729 0 40 CCAB O=C(NC[C@@H]1CC[C@@H]2NCCO[C@@H]12)c1ccco1 247463127 BQSNSVHNVGFPOD-NHCYSSNCSA-N 250.298 0.776 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@@H]1COCCN1C(=O)C1CC1 257253268 JYEVEOWKXOLFLZ-VIFPVBQESA-N 299.352 0.123 0 40 CCAB Cc1c[nH]nc1C[C@H]1CCCN(S(C)(=O)=O)C1 257248430 JDRLZJMAOFYMES-SNVBAGLBSA-N 257.359 0.932 0 40 CCAB O=C(Cn1cccn1)N1CC[C@H](O)[C@]2(CCCO2)C1 257210328 BUCMVSGNSODLDQ-AAEUAGOBSA-N 265.313 0.026 0 40 CCAB COC(=O)C1(NC(=O)C2=NN(C)C(=O)CC2)CCCCC1 25175377 UNPWLXPVYBFFTH-UHFFFAOYSA-N 295.339 0.587 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N(C)Cc1cnn(C)c1 25304054 UBHPUTJYDAARAV-PWSUYJOCSA-N 278.356 0.541 0 40 CCAB CC(=O)N1CC(NC2CCN([C@H]3CCOC3)CC2)C1 585091208 KCSKQBXAJXHJRL-AWEZNQCLSA-N 267.373 0.060 0 40 CCAB CNC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)no1 65393160 UMRCQRIIDCDSKC-VIFPVBQESA-N 253.302 0.874 0 40 CCAB C[C@@H](C(N)=O)N1CCCN(c2nc3ccccc3[nH]2)CC1 68453492 GGXKDZCOGHVBIN-NSHDSACASA-N 287.367 0.949 0 40 CCAB CC(C)[C@H](C(=O)NC[C@@H](O)C(F)(F)F)N1CCCC1=O 72311665 UXADPQYSFQHTFQ-PSASIEDQSA-N 296.289 0.673 0 40 CCAB C#CCNc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 200299025 PVLSYQSZXHZTPB-ZDUSSCGKSA-N 297.314 0.493 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@@H]1CC(=O)N(C)C1 75158387 SKDADUDGDWJJTJ-SECBINFHSA-N 251.286 0.181 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(Cc2cncs2)CCO1 75496444 QMHXOHAPWYPLAQ-GFCCVEGCSA-N 269.370 0.822 0 40 CCAB CC1(C)CN(c2ncnc3[nH]cnc23)CC[S@]1=O 88756800 KXGBPYDNFULXQC-SFHVURJKSA-N 265.342 0.700 0 40 CCAB Cn1cc([C@@H]2CCCN2CCS(C)(=O)=O)cn1 69975659 NQQRVPSBJIUAOZ-NSHDSACASA-N 257.359 0.602 0 40 CCAB C[C@@H]1CC[C@H](O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 5082353 LREJCOUCRDOELB-KXGXSXBTSA-N 269.341 0.587 0 40 CCAB CC1=Nn2c(nnc2[C@H]2CCCO2)S[C@H]1C(=O)O 11729774 ALPNZPLVNDAQPP-RNFRBKRXSA-N 268.298 0.913 0 40 CCAB O=C(C1CCOCC1)N1CC[C@@H](Oc2ncccn2)C1 575605342 JTSUVBQOBFZTKJ-GFCCVEGCSA-N 277.324 0.883 0 40 CCAB COc1ccnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1888853160 DKIRYFSFBKPSII-LLVKDONJSA-N 292.339 0.313 0 40 CCAB Cn1cc(C(=O)N[C@H]2CCc3onc(CO)c3C2)cn1 2055729939 GGWISNMSNSYJRM-VIFPVBQESA-N 276.296 0.188 0 40 CCAB CN1CCOC[C@]2(C1)CN(C(=O)c1cc[nH]c1)CCO2 2055816094 ZPOBGNXACVJZKH-AWEZNQCLSA-N 279.340 0.188 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@H]1C[C@H](O)[C@@H]2OC[C@@H]1O2 100230657 ZZHVKCJVSZPUAH-AYGWYOGXSA-N 275.260 0.157 0 40 CCAB COC(=O)C(C)(C)NC(=O)CCNC(=O)c1cccs1 40074087 LDPIMAPIBSLVPH-UHFFFAOYSA-N 298.364 0.936 0 40 CCAB CN1CCN(C(=O)Cn2cnnn2)[C@H](c2ccccc2)C1 40475452 NLIIKVMEXILLBG-ZDUSSCGKSA-N 286.339 0.188 0 40 CCAB C[C@H](NC(=O)N(C)Cc1cnn(C)c1)c1nncn1C 46964473 BWPMECKTGRNHQN-VIFPVBQESA-N 277.332 0.451 0 40 CCAB O=C(NCc1ccc(F)c(Cl)c1)[C@@H]1C[C@H](O)CN1 53156981 WYEMWIMLVUTQGL-KWQFWETISA-N 272.707 0.818 0 40 CCAB O=C(O)c1ccc(-n2cnnn2)cc1-n1cccn1 12360680 BJDCXMBODPAJPA-UHFFFAOYSA-N 256.225 0.546 0 40 CCAB COC[C@H](C)NC(=O)c1ccc(CS(C)(=O)=O)cc1 22929281 OMSVQTQKGFCEKR-JTQLQIEISA-N 285.365 0.996 0 40 CCAB CCSC(C[C@@H](O)[C@@H](O)[C@H](O)CO)SCC 4758368 VDHMMJYSSOXQQM-NQMVMOMDSA-N 270.416 0.284 0 40 CCAB COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1 3070354 ZACCMBDKBQLRAM-VIFPVBQESA-N 257.311 0.835 0 40 CCAB C[C@@H](CN)C(=O)N1CCC(CN2CCCC2)CC1 54342193 WSQRUWSOCZIVIK-LBPRGKRZSA-N 253.390 0.916 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2ccccn2)C1 42772933 YBQBDUOXXWEIIE-SNVBAGLBSA-N 283.353 0.235 0 40 CCAB O=C1COc2ccc(C(=O)CN3CCNCC3)cc2N1 61957871 JNQNKWVWUKLUAW-UHFFFAOYSA-N 275.308 0.105 0 40 CCAB Cc1n[nH]c(SCn2nnc3ccccc3c2=O)n1 8726801 ZKUFZKXTQVWWFR-UHFFFAOYSA-N 274.309 0.968 0 40 CCAB CN(C)C(=O)Cn1cc(C(=O)NC(C2CC2)C2CC2)nn1 56974819 ORCJOPBNDAFMSS-UHFFFAOYSA-N 291.355 0.285 0 40 CCAB O=C(O)C12[C@@H]3CC[C@@H](O3)C1(C(=O)O)[C@H]1CC[C@H]2O1 102886774 RQHFXDCVBSUHLC-ICLZPTHCSA-N 254.238 0.251 0 40 CCAB CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1COCCO1 37863762 JMPJEINPYURMEL-LBPRGKRZSA-N 279.292 0.759 0 40 CCAB C[C@H]1CN(C(=O)CSc2nnnn2C2CC2)C[C@@H](C)O1 12777466 OMZUIXFBRYKZLJ-DTORHVGOSA-N 297.384 0.736 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C(=O)N1CCNCC1)C(=O)C2 103697791 JABAOMYJRWSLEM-HZMBPMFUSA-N 250.342 0.814 0 40 CCAB Cc1cccc(CNC(=O)C(=O)NC[C@H](C)O)c1 408707105 JUAYDIKBLURKLG-JTQLQIEISA-N 250.298 0.108 0 40 CCAB CCNC(=O)CN1C(=O)NC2(CCCCC2)C1=O 3505380 NHSNHOWLHKHJEP-UHFFFAOYSA-N 253.302 0.377 0 40 CCAB O=C(Cn1nc2c(cc1=O)CCCC2)N1CCSCC1 71281212 CBVGRMZUQFXOFI-UHFFFAOYSA-N 293.392 0.698 0 40 CCAB c1ccc(CN2CCN(c3ccc4nnnn4n3)CC2)cc1 14068181 HVPRIYSBPYSPIM-UHFFFAOYSA-N 295.350 0.842 0 40 CCAB CCn1cc([C@H]2C(C(=O)OC)=C(C)Nc3ncnn32)cn1 6637194 GEEXAJKRNJJRFQ-NSHDSACASA-N 288.311 0.956 0 40 CCAB CNc1ncc(CNCCCN2CCCC2=O)cn1 62717492 KLEPSSKYQIIHSB-UHFFFAOYSA-N 263.345 0.620 0 40 CCAB C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C1 28223393 ZBLUEDRKQHIKJR-VXGBXAGGSA-N 288.413 0.917 0 40 CCAB Cc1cc2n(n1)C[C@H](CNC[C@H](O)CN1CCCC1)CN2 69327517 VLOVPPYMCJRVGY-KGLIPLIRSA-N 293.415 0.280 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(CC(=O)N2CCC2)CC1 69630166 FVGAOXSRHZSHRO-CYBMUJFWSA-N 283.416 0.243 0 40 CCAB c1nc2n(n1)C[C@H](NCc1noc(C3CC3)n1)CC2 69846430 HDRHPYSXFUXNII-SECBINFHSA-N 260.301 0.643 0 40 CCAB COCCO[C@@H](C)C(=O)N[C@H]1CCc2nc(C)cn2C1 72284668 BKZUVJUDEDLWJC-RYUDHWBXSA-N 281.356 0.674 0 40 CCAB CCc1nnsc1C(=O)N1CCN(C)C[C@H]1C 89282689 ZZZHOEDEOSZUEY-MRVPVSSYSA-N 254.359 0.877 0 40 CCAB C[C@@H](CO)N(C)C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 89901464 MMJNAJOZVDHWFX-JSGCOSHPSA-N 290.363 0.874 0 40 CCAB Cc1n[nH]c(C)c1NC(=O)CNCCn1cccn1 75605809 DFTUECIHGCBTEG-UHFFFAOYSA-N 262.317 0.451 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)[C@H]2CCS(=O)(=O)C2)no1 76043599 LVAWEDLRVSEINH-UWVGGRQHSA-N 299.352 0.476 0 40 CCAB O=C(NCCCCCO)C(=O)NCc1ccccc1 170345455 MOKANIAHYNHAII-UHFFFAOYSA-N 264.325 0.582 0 40 CCAB Cn1nc(C2CN(c3ncccn3)C2)c2nccnc21 72380972 KGDHHNZBMMFXOH-UHFFFAOYSA-N 267.296 0.757 0 40 CCAB COCCc1nsc(N2C[C@H](C(N)=O)CC[C@H]2C)n1 215606254 ZTXQTVCOYPWRCF-RKDXNWHRSA-N 284.385 0.817 0 40 CCAB CCOCc1cccc(S(=O)(=O)NCCO)c1 72241230 IZFXGDBDNVMWIX-UHFFFAOYSA-N 259.327 0.494 0 40 CCAB COC(=O)[C@H]1CNC[C@@H]1NC(=O)OCc1ccccc1 199784809 DSOZCTHYHKINTK-RYUDHWBXSA-N 278.308 0.674 0 40 CCAB O=C(NCC[C@@H](O)c1ccco1)C(=O)NCC(F)(F)F 77112565 WJSFBUYQMOEDQW-SSDOTTSWSA-N 294.229 0.498 0 40 CCAB CC[C@@]1(C)CN(C(=O)N[C@H](C)Cn2cncn2)CCO1 195574779 BBDZBOLIYFBFQZ-YPMHNXCESA-N 281.360 0.877 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)CC[C@@H]21 96249508 NGTBVCONFQYKHK-STQMWFEESA-N 292.339 0.262 0 40 CCAB COCC(=O)N1Cc2cnn(C)c2[C@H](COC)C1 96198226 PIIRAONCDFVNAS-JTQLQIEISA-N 253.302 0.139 0 40 CCAB Cc1cc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)n(C)n1 90121181 ZMDRQXNGYGGVTC-BDAKNGLRSA-N 251.286 0.712 0 40 CCAB COCC(=O)N1C[C@@H]2CN(Cc3cccnc3)C[C@@H]2C1 96053770 HGDKFRNXHJNHQC-OKILXGFUSA-N 275.352 0.618 0 40 CCAB COCC(=O)N1CCc2c(COCC3CC3)nn(C)c2C1 96259901 KCOJVDHMYHEAIR-UHFFFAOYSA-N 293.367 0.878 0 40 CCAB CN(C)C(=O)N1C[C@@H](C(=O)N2CCCO2)C[C@H]2OCC[C@H]21 96057708 BVCJFCJTYDMENT-QJPTWQEYSA-N 297.355 0.311 0 40 CCAB O=C1N[C@@H](CC(=O)N2CCCC2)C(=O)Nc2ccccc21 96113809 ZKQBASUJBPOWPU-LBPRGKRZSA-N 287.319 0.750 0 40 CCAB biogenic O=C(Cn1cccn1)N[C@@]1(CO)COc2ccccc2C1 529818592 DAQRZCKIDHTGJW-HNNXBMFYSA-N 287.319 0.366 0 40 CCAB C[C@H](NC(=O)Cc1ccncc1)C(=O)N1CCCC1 281569655 AQYAWDBWGVAKBF-NSHDSACASA-N 261.325 0.751 0 40 CCAB Cn1ccnc1S(=O)(=O)C1CN(C(=O)CC(C)(C)C)C1 585322276 DKPWYPZVIHMZKQ-UHFFFAOYSA-N 299.396 0.841 0 40 CCAB Cn1cccc(C(=O)N2CC[C@H](n3ccnn3)C2)c1=O 585321248 LYLJHRIWMQAUFH-JTQLQIEISA-N 273.296 0.064 0 40 CCAB Cc1ccccc1OCC(=O)N1CCOC[C@@H]1C(=O)O 88373929 NZKHUJHTXDJUDX-LLVKDONJSA-N 279.292 0.686 0 40 CCAB CN(Cc1cnn(C)c1)[C@H]1CCC[C@@H]1S(C)(=O)=O 89755716 BIRJQMYJGFJXMQ-RYUDHWBXSA-N 271.386 0.818 0 40 CCAB CCS(=O)(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1 5222136 LORIFXKBMUMJBF-JTQLQIEISA-N 286.328 0.870 0 40 CCAB COc1ccc(C(=O)NCCN2CCN(C)CC2)s1 19590044 IRAZXPMOLGTFBT-UHFFFAOYSA-N 283.397 0.734 0 40 CCAB C[C@H](CNS(C)(=O)=O)N1CCN(c2ccccc2)CC1 32440883 OOMUMUHBWRSWQF-CYBMUJFWSA-N 297.424 0.746 0 40 CCAB O=C1NC(=O)[C@@H]2CN(c3ncnc4ccsc34)C[C@@H]12 1888903874 IJSSSNKNMWADLW-RNFRBKRXSA-N 274.305 0.400 0 40 CCAB Cc1cnc([C@H]2CN(C(=O)c3ccc(O)nn3)CCO2)[nH]1 1848355428 IPAIVYQGBSZURF-SNVBAGLBSA-N 289.295 0.427 0 40 CCAB O=C1COc2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2N1 36974160 HRUHVOSCFRKJPT-JTQLQIEISA-N 290.275 0.707 0 40 CCAB CN1C[C@H](C(=O)NCCc2ccc3c(c2)OCO3)CC1=O 40508531 LPEZEEQKZNKXQM-LLVKDONJSA-N 290.319 0.552 0 40 CCAB COC[C@H](C)NC(=O)c1ccccc1S(C)(=O)=O 32901780 UCYLXTPXBGEZFV-VIFPVBQESA-N 271.338 0.855 0 40 CCAB COCC[C@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)O 52783877 FZYNPZAFCLJKQY-CMPLNLGQSA-N 279.292 0.596 0 40 CCAB NC12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2 102997699 MNHATYKLHPXJQR-YUKKYSBJSA-N 270.126 0.326 0 40 CCAB O=C(NCCc1nc[nH]n1)c1ccc(N2CCCC2)nc1 78997862 ZDLKYYORQOZRFW-UHFFFAOYSA-N 286.339 0.772 0 40 CCAB Cc1ccc(-c2ocnc2C(=O)NCc2n[nH]c(=O)[nH]2)cc1 78998466 WCMUJBHOWSULPK-UHFFFAOYSA-N 299.290 0.991 0 40 CCAB CC(=O)c1cccc(NC(=O)NCCC(=O)NC(N)=O)c1 79100480 WIIUVDGUWODTJD-UHFFFAOYSA-N 292.295 0.596 0 40 CCAB Cc1ccn(C[C@@H](C)NC(=O)c2nn(C)cc2C(=O)O)n1 12397532 XQCSVMUVIWFNNY-SECBINFHSA-N 291.311 0.442 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)NC[C@@H]2CCOC2)cc1 42309473 VYVAQTHMARXUAM-VIFPVBQESA-N 299.352 0.492 0 40 CCAB Cc1cc(C(=O)NCCn2ncc3c2c(C)nn3C)no1 57279807 NYRNMHPDVBDTCT-UHFFFAOYSA-N 288.311 0.805 0 40 CCAB Cc1ccccc1N1C(=O)C[C@@H](N2CCN(C)CC2)C1=O 101273990 FMBNKLYIAQRKGT-CQSZACIVSA-N 287.363 0.874 0 40 CCAB O=C(COc1ccc(F)cc1)NCCOCCO 55471145 UZDQKNOMXBARKL-UHFFFAOYSA-N 257.261 0.330 0 40 CCAB O=C(NCc1ccnc(N2CCOCC2)c1)C1CC1 25290146 OIHPDIRRDOOLLF-UHFFFAOYSA-N 261.325 0.944 0 40 CCAB O=C(CN1CCC[C@H](O)C1)NC(=O)NCc1cccs1 25316705 HQQBRPLVCYPTKL-JTQLQIEISA-N 297.380 0.531 0 40 CCAB COc1ccc(CNC(=O)Cn2ccccc2=O)cn1 25407287 SXCPMVFKLLZMCW-UHFFFAOYSA-N 273.292 0.568 0 40 CCAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCC[C@H](O)C1 57406299 HOZOACZUEZTPNI-STQMWFEESA-N 291.351 0.640 0 40 CCAB COC(=O)CN(C)S(=O)(=O)c1cncc(F)c1 44477078 WTTLSDDLXUGSCD-UHFFFAOYSA-N 262.262 0.014 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCCCn1ccnc1 28224756 MVMMHGPGBDDTBH-UHFFFAOYSA-N 284.341 0.857 0 40 CCAB Cc1cc(C(=O)N2CCC(NS(C)(=O)=O)CC2)on1 44893456 LCZSFOOTHYIKGW-UHFFFAOYSA-N 287.341 0.137 0 40 CCAB COc1ccccc1CNC(=O)CN(CC(N)=O)C(C)C 10226923 JQOKNEHTSCIWTG-UHFFFAOYSA-N 293.367 0.507 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@H]2CCCO2)c1Cl 27932523 MPKRETBDWDGIEH-SSDOTTSWSA-N 279.749 0.531 0 40 CCAB C[C@@H](NS(=O)(=O)N1CCCCC1)[C@H]1CCCO1 28326433 DTAYVEHPLRISOS-GHMZBOCLSA-N 262.375 0.874 0 40 CCAB COc1cc(CNC(=O)NCCN2CCOCC2)ccn1 45545933 QUNBUOJOQRGFJH-UHFFFAOYSA-N 294.355 0.222 0 40 CCAB CCOC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 48363362 BVDRLZHXGNSELG-MNOVXSKESA-N 270.329 0.903 0 40 CCAB CC(C)CNC(=O)CN1C(=O)N[C@@H](CC(C)C)C1=O 3487458 NHAIHBPGDRCPFZ-JTQLQIEISA-N 269.345 0.725 0 40 CCAB CN(C)CCNC(=O)c1cc2c([nH]c1=O)CCCC2 49551506 FSIOKUKZZDHATM-UHFFFAOYSA-N 263.341 0.545 0 40 CCAB NC(=O)[C@@H]1CCCCN1Cc1nc(-c2cccnc2)no1 65488839 AJFMQSQCSZYMAL-NSHDSACASA-N 287.323 0.971 0 40 CCAB CC(C)NC(=O)CNC1=NS(=O)(=O)c2ccccc21 9155092 KUGPLIBMJVOBKO-UHFFFAOYSA-N 281.337 0.250 0 40 CCAB CS(=O)(=O)c1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 4721902 GHWGZUFMPNZDMM-VHSXEESVSA-N 287.362 0.878 0 40 CCAB CNC(=O)c1nn(-c2ccc(F)cc2)s/c1=N\C(C)=O 15202358 VQWHKRZBJAWWRW-QINSGFPZSA-N 294.311 0.880 0 40 CCAB C[C@@H](C[S@](C)=O)N(C)CC(=O)NCc1ccco1 96012878 UBVCYWYSZGVLMV-XTZNXHDOSA-N 272.370 0.595 0 40 CCAB O=C(Cn1ccccc1=O)c1c(O)oc2cccc[n+]12 17720614 FWSMMLXKAKPHKN-UHFFFAOYSA-O 271.252 0.769 0 40 CCAB C[C@H](c1cccnc1)N1CCN([C@@H]2CCN(C)C2=O)CC1 76040319 ZKIMIHYUXUUXEH-UKRRQHHQSA-N 288.395 0.991 0 40 CCAB O=C1CN(C(=O)CCCNC(=O)c2ccsc2)CCN1 28622719 YEVNZPZHYFPXRK-UHFFFAOYSA-N 295.364 0.217 0 40 CCAB CN([N+](=O)[O-])S(=O)(=O)c1ccc(C(=O)O)cc1 408720561 UOCGCCPGRGKZCD-UHFFFAOYSA-N 260.227 0.197 0 40 CCAB Cn1nc(C(=O)NCC(F)F)cc1C(=O)NCC(F)F 36617951 OJXPIJYWJAJJAO-UHFFFAOYSA-N 296.224 0.410 0 40 CCAB Cn1c(C(=O)NCCNS(C)(=O)=O)cc2ccccc21 32074464 PRBFBBWITUVNNB-UHFFFAOYSA-N 295.364 0.457 0 40 CCAB COc1ccnc(N2CCN(C(=O)N[C@H]3C[C@@H]3C)CC2)n1 78446924 DLHZDBYGXGCTFE-QWRGUYRKSA-N 291.355 0.725 0 40 CCAB CN(C)c1ncc(NC(=O)CNC(=O)c2ccccc2)cn1 75161748 GVZQUSDAQMAETI-UHFFFAOYSA-N 299.334 0.911 0 40 CCAB COc1ccc([C@@H](CC(N)=O)NS(C)(=O)=O)cc1 225954287 KMQDJTGRDZAGMI-SNVBAGLBSA-N 272.326 0.161 0 40 CCAB CCS(=O)(=O)N1CCC2(CC1)C[C@H](N(C)C)CO2 96073254 BAXNPXIKMCUYBD-NSHDSACASA-N 276.402 0.521 0 40 CCAB c1ncn(Cc2cn3c(n2)CN([C@@H]2CCOC2)CC3)n1 96197386 FGJXEZSJARRUEZ-GFCCVEGCSA-N 274.328 0.127 0 40 CCAB CNC(=O)C[C@H]1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2O1 96217944 HWUOXVOYWOZYCW-HBNTYKKESA-N 292.339 0.215 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2OCCN(C(C)C)[C@@H]2C1 96054289 JASOQZIGCDWBIG-MNOVXSKESA-N 262.375 0.130 0 40 CCAB CN(C)CC(=O)N1CC2(CCN(c3ncccn3)C2)C1 96070851 XFNXYKHBRTUFQD-UHFFFAOYSA-N 275.356 0.077 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CCN(c2ccnc(N(C)C)n2)CC1 96416567 HFXDRVLHXNLRTC-NEPJUHHUSA-N 289.383 0.847 0 40 CCAB CC(=O)N1Cc2cncn2[C@@H](C(=O)N2CCCCO2)C1 247937695 LVLWQBPSWLNRME-GFCCVEGCSA-N 278.312 0.340 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(C)=O 257216831 CWGXWWNKBRRHRG-AWEZNQCLSA-N 275.352 0.465 0 40 CCAB Cc1noc(C)c1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257313652 UTNDYOHJQPSVSL-GWCFXTLKSA-N 266.297 0.657 0 40 CCAB CO[C@H]1CCN(C(=O)Cn2ccnc2)C[C@@]12CCCO2 257295661 QZIHKOXGPDVISP-JSGCOSHPSA-N 279.340 0.680 0 40 CCAB CN(C)C(=O)[C@H]1CCN(C(=O)c2cncs2)C1 257270273 MTLYAQLBGMVCKY-QMMMGPOBSA-N 253.327 0.693 0 40 CCAB O=C(c1cccc(O)n1)N1CCO[C@@H](c2cnccn2)C1 257299224 RPEBPVFMPAUZBC-GFCCVEGCSA-N 286.291 0.791 0 40 CCAB O=C(NCCn1cccn1)[C@H]1CCCC[C@H]1C(=O)O 32610931 BLOYWACNZRLCFN-WDEREUQCSA-N 265.313 0.890 0 40 CCAB COc1ncccc1C(=O)N1C[C@@H]2CC[C@H](N)[C@H]2C1 248617305 MDNRHCOBIWDHSO-DLOVCJGASA-N 261.325 0.900 0 40 CCAB CC[C@@H](C)[C@H](NC(=O)c1ccn(C)c(=O)c1)C(=O)OC 84721547 YGWIDCGTRRVBAW-SKDRFNHKSA-N 280.324 0.703 0 40 CCAB CN1CC[C@H](N(C)C(=O)Cc2ccccc2O)C1=O 96415655 JZEGYWLWMHRPQD-NSHDSACASA-N 262.309 0.624 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)c1ccc2c(c1)ncn2C 1548449098 RSMNNKFYQVRELG-WCQYABFASA-N 274.324 0.290 0 40 CCAB OCCN(CCO)Cc1nnc2ccc3ccccc3n12 5338615 VZZBMESSIGLJLO-UHFFFAOYSA-N 286.335 0.669 0 40 CCAB CC[C@H](CO)NC(=O)c1nc(-c2ccccn2)no1 12409252 PUMQVAPERQCHOV-MRVPVSSYSA-N 262.269 0.632 0 40 CCAB O=C1C[C@H](C(=O)NCc2ccco2)n2ncnc2N1 16990098 ZAHGNPHQROSPHL-MRVPVSSYSA-N 261.241 0.071 0 40 CCAB C/C(N)=C/C(=O)OCCCCOC(=O)/C=C(\C)N 2527956 DFUXQARZEWMFLQ-FKJILZIQSA-N 256.302 0.578 0 40 CCAB O=C(NC1CN(c2cnccn2)C1)C1CCOCC1 1888835123 VTCGYQDVHMMDOC-UHFFFAOYSA-N 262.313 0.208 0 40 CCAB C[C@@]1(C(=O)N2CCN(C3CCCC3)CC2)CNCCO1 257245047 INWZASCBKPCIKL-HNNXBMFYSA-N 281.400 0.452 0 40 CCAB Cc1ccnc2nc(C(=O)N3CCN[C@H](C)[C@H]3C)nn12 262809805 QTQKAVCFPLLMPR-NXEZZACHSA-N 274.328 0.255 0 40 CCAB Cc1nc(C(=O)N[C@H]2CCC(=O)NC2=O)c(C)s1 82264902 FNYSYRRQQICBBB-ZETCQYMHSA-N 267.310 0.295 0 40 CCAB CN1CCO[C@@H]2CCN(C(=O)C3(F)CC3)CC[C@@H]21 1565546768 DLIHGZHXOADHJF-WDEREUQCSA-N 256.321 0.810 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N[C@H]1CCSC1=O 1775966087 SQQUEEHMQWRWRI-QMMMGPOBSA-N 253.327 0.799 0 40 CCAB Cc1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 204970767 YIVIWJFZCWSABM-UHFFFAOYSA-N 298.349 0.746 0 40 CCAB O=C(NCCCO)C(=O)NCCC1=CCCCC1 38717811 PEJRSXGHBLZVEP-UHFFFAOYSA-N 254.330 0.492 0 40 CCAB CCOC(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1 44003466 SKBGGOXEIBNHSW-UHFFFAOYSA-N 290.385 0.937 0 40 CCAB Cc1cc(C(=O)NCCOCCn2cccn2)nn1C 575618449 AETZNMIFICLGED-UHFFFAOYSA-N 277.328 0.372 0 40 CCAB O=C(c1ccncc1F)N1CC[C@@H](N2CCOC2=O)C1 618256406 HFTKHXPCKUYSPM-SECBINFHSA-N 279.271 0.887 0 40 CCAB O=C(c1cn(-c2ccccc2)nn1)N1CCC(O)CC1 35206008 CSPNOOBMCUBBOH-UHFFFAOYSA-N 272.308 0.864 0 40 CCAB CNC(=O)CSc1nnc(-c2ccncc2)n1C 779223 GKAPJPHTNNBHFN-UHFFFAOYSA-N 263.326 0.715 0 40 CCAB CC(=O)N[C@@H](CSC(=S)N(C)C)C(=O)O 1757776 WGFYBHOCBHJOLW-LURJTMIESA-N 250.345 0.155 0 40 CCAB O=CN[C@H](n1cccnc1=O)C(Cl)(Cl)Cl 3200426 HXOPRLNSIHZSJZ-RXMQYKEDSA-N 270.503 0.858 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCc2cccc(F)c2)C1 37692749 VXFKOMXQJQZCMW-QWRGUYRKSA-N 259.302 0.073 0 40 CCAB O=C(O)CN(CC(=O)O)C(=O)/C=C/c1ccccc1 3193241 LPPFYUTXTHAZBH-VOTSOKGWSA-N 263.249 0.698 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ncccn1 100928354 WHFZYDKUFROWRU-QEYWKRMJSA-N 259.265 0.938 0 40 CCAB C[C@H]1CN(CC(=O)N2CCO[C@H](C)C2)C[C@H](C)O1 105758541 HPJJNTPSHMOVDS-WOPDTQHZSA-N 256.346 0.343 0 40 CCAB CC(=O)N1CCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1 34926350 KKWLWXWVUPRSIJ-VHSXEESVSA-N 268.313 0.034 0 40 CCAB CN1CCN(c2ccc(Br)nn2)CC1 44118041 BBOMLRSVCMALEQ-UHFFFAOYSA-N 257.135 0.991 0 40 CCAB O[C@H](COc1ccc(F)cc1)CN1CCOCC1 26444033 UMBOJHVHJVOETI-LBPRGKRZSA-N 255.289 0.898 0 40 CCAB CNS(=O)(=O)c1cccc(CNC(=O)N2CCCC2)c1 44917480 HDKYRPXIQSQUDV-UHFFFAOYSA-N 297.380 0.900 0 40 CCAB O=C(CN1CCN(C(=O)c2ccncc2)CC1)NC1CC1 28025341 PKDMZSFBQZBAPF-UHFFFAOYSA-N 288.351 0.118 0 40 CCAB O[C@@H](COc1ccccc1)CN1CCCNCC1 64875951 YLOVPWSKOYCSAW-CYBMUJFWSA-N 250.342 0.722 0 40 CCAB NC(=O)NC(=O)COC(=O)c1ccc(F)cc1F 3435048 BAZOTNNJFHKBBC-UHFFFAOYSA-N 258.180 0.317 0 40 CCAB Cc1nc(S)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 3887021 BBMJBCYRGOJKJP-UHFFFAOYSA-N 280.353 0.743 0 40 CCAB Nc1ncc(Cc2ccc(S(N)(=O)=O)cc2)s1 3888724 FEQXONVYCRAWHJ-UHFFFAOYSA-N 269.351 0.964 0 40 CCAB CONS(=O)(=O)c1ccc(C(=O)N(C)C2CC2)cc1 49249267 ZHTBTFBWANXXHU-UHFFFAOYSA-N 284.337 0.761 0 40 CCAB COCC(=O)N1CCN(C(=O)C[C@H]2C=CCC2)CC1 49245236 OZMSMCZGSNHXOD-LBPRGKRZSA-N 266.341 0.660 0 40 CCAB CN(C)c1nc(Cl)nc(NCCCC(=O)O)n1 4476008 QHOPNRLEVBMDGU-UHFFFAOYSA-N 259.697 0.868 0 40 CCAB COc1ccccc1-c1nc(S(C)(=O)=O)n[nH]1 4770280 SWWNOBOBRXNIEB-UHFFFAOYSA-N 253.283 0.884 0 40 CCAB Cc1ccc(-n2nnc(C(N)=O)c2N)cc1Cl 4984760 CWYXCOHSDUYWHT-UHFFFAOYSA-N 251.677 0.910 0 40 CCAB CCc1ccc(C(=O)NC[C@@](C)(O)C(=O)O)cc1 90276417 YZQXEMZRAKZDHO-CYBMUJFWSA-N 251.282 0.814 0 40 CCAB O=C(O)[C@@H]1C[C@H](n2cc(C3CCCC3)nn2)CN1 67921743 OFCBXSMFCATUKB-UWVGGRQHSA-N 250.302 0.923 0 40 CCAB C[C@H](NC[C@H]1CN(C)CCO1)C(=O)N1CCCCCC1 69585115 DKOAXQBYAZQEAZ-KBPBESRZSA-N 283.416 0.698 0 40 CCAB CCc1nnc2n1CCN(C(=O)[C@@H](CC)OC)C2 69510734 RLPBGUXZULCYGG-SECBINFHSA-N 252.318 0.608 0 40 CCAB COc1cccc(CN[C@@H]2CCS(=O)(=O)C2)c1OC 19900375 GIXRPIHVGZBYFJ-LLVKDONJSA-N 285.365 0.981 0 40 CCAB CCc1nc(CC(=O)NCc2cn[nH]n2)cs1 97011703 PTCXINRMOGDJKS-UHFFFAOYSA-N 251.315 0.683 0 40 CCAB COC(=O)[C@@H](NC(=O)Cc1ccc(F)cc1)[C@@H](C)O 97162844 BKBGIUKLFAQNAI-PELKAZGASA-N 269.272 0.407 0 40 CCAB CC[C@H](C)[C@@H](NS(=O)(=O)c1c(C)noc1C)C(N)=O 95950190 DMFNWYHBPMMVMV-IMTBSYHQSA-N 289.357 0.470 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2CCC(=O)NC2=O)cc1C 89752727 OBYMWUYHLZLMRU-GFCCVEGCSA-N 290.319 0.604 0 40 CCAB O=C(C[C@H](C(=O)O)N1CCNCC1)Nc1ccc(F)cc1 22592566 VNNHEKIDNNGECS-GFCCVEGCSA-N 295.314 0.513 0 40 CCAB CNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CCO1 72379495 UYGGSJDVAHOSRE-ZDUSSCGKSA-N 298.364 0.212 0 40 CCAB CN(C)/C=C1/Sc2nc3ccccc3c(=O)n2NC1=O 38700901 WCCNTZWDYKQRAI-JXMROGBWSA-N 288.332 0.975 0 40 CCAB CCOC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 217981781 GRLWOETWXVVROK-NEPJUHHUSA-N 255.339 0.967 0 40 CCAB Cc1nc([C@@H]2CCCCN2S(C)(=O)=O)cc(=O)[nH]1 72381686 NWRUVTHSZNMGTA-JTQLQIEISA-N 271.342 0.565 0 40 CCAB COC(=O)[C@]1(C)CN(C(=O)NCc2cccnn2)C[C@H]1C 225701823 NRMMJJFATNEVMG-QMTHXVAHSA-N 292.339 0.817 0 40 CCAB C[C@@H](Oc1ccn(-c2ccccc2)n1)C(=O)NCC(N)=O 226852674 NMEWUODPMNNQIB-SNVBAGLBSA-N 288.307 0.241 0 40 CCAB Cn1cccc1-c1noc(CNC(=O)c2ccc[n+]([O-])c2)n1 225766319 WZOBBDKAJFLMGQ-UHFFFAOYSA-N 299.290 0.639 0 40 CCAB CCc1ccc(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1 222648815 CETZEYYKQMXGBD-UHFFFAOYSA-N 260.249 0.786 0 40 CCAB OC1CN(c2ncncc2I)C1 83813903 LIBQEZXWVLLZAU-UHFFFAOYSA-N 277.065 0.262 0 40 CCAB CS(=O)(=O)CCN1CCN(CC2CCC2)CC1 89934551 REZUGWRSZOYYNQ-UHFFFAOYSA-N 260.403 0.449 0 40 CCAB C[C@@H](CNC(=O)c1nccnc1N)Cn1ccnc1 81800160 RFGJQMDKXYUKTP-VIFPVBQESA-N 260.301 0.321 0 40 CCAB O=C(CC1CC1)NCc1cc(=O)n2c(n1)CNCCC2 96197644 BQZJAKIWUMXSNP-UHFFFAOYSA-N 276.340 0.153 0 40 CCAB CC[C@@H](C(=O)N[C@H](CO)C(C)C)N1CCCC1=O 97232929 RQSYBOLCDHBNCZ-MNOVXSKESA-N 256.346 0.521 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC(Nc2ccncn2)C1 618254091 DFLWNWNYNHJTDR-UHFFFAOYSA-N 286.339 0.763 0 40 CCAB Cn1nnc(-c2ccc(OCC(=O)N=c3[nH]cc[nH]3)cc2)n1 96230757 GWJVIVWWNHSWCE-UHFFFAOYSA-N 299.294 0.040 0 40 CCAB O=C(O)Cn1c(=O)c2cc(F)ccc2n2nncc12 96516160 WZGSKKVTEFOKCY-UHFFFAOYSA-N 262.200 0.268 0 40 CCAB Cc1cncn(CCNS(=O)(=O)c2cccs2)c1=O 96119203 QGQKOUYHXOICQZ-UHFFFAOYSA-N 299.377 0.592 0 40 CCAB CCC(=O)N1CCN(S(=O)(=O)c2cncc(F)c2)C1 333389814 CTLNIRIXAYIRLD-UHFFFAOYSA-N 287.316 0.421 0 40 CCAB Nc1nccnc1C[C@@H]1CCCN(C(=O)c2cccnn2)C1 257228517 FUDYAFJIOQBSSH-NSHDSACASA-N 298.350 0.944 0 40 CCAB O=C(c1ccnnc1)N1CCOC[C@H]1CCc1cnccn1 257342131 ZNEMZAHKMGWQBN-CQSZACIVSA-N 299.334 0.740 0 40 CCAB CCc1cc(CNC(=O)[C@@]2(C)CN(C(C)=O)CCO2)on1 257265971 MBBUCSLFWILEBI-CQSZACIVSA-N 295.339 0.491 0 40 CCAB Cc1nc(O)cc([C@H]2COCCN2C(=O)c2cnco2)n1 257254782 KEQOTXDOIQRJET-SNVBAGLBSA-N 290.279 0.692 0 40 CCAB Nc1nccnc1[C@H]1CN(c2cnccn2)CCO1 257309098 TZNLEFYPHSOKBY-SECBINFHSA-N 258.285 0.427 0 40 CCAB NC(=O)c1cc(C[C@@H]2CCCN(c3ccncn3)C2)ncn1 257229956 GADDMDAIJOOFSK-NSHDSACASA-N 298.350 0.825 0 40 CCAB CO[C@H]1CN(C(=O)c2cccnn2)C[C@@]12CCCO2 257246894 IWJFIUWHRKWDLQ-AAEUAGOBSA-N 263.297 0.497 0 40 CCAB CC(=O)N1CCN(C)[C@@H](C(=O)Nc2cccnc2)C1 257297171 RGEUWYPYUBWNDP-GFCCVEGCSA-N 262.313 0.183 0 40 CCAB Cn1cccc(C(=O)NCC[C@H](O)c2ccoc2)c1=O 90612800 HPDOCIINDRFVMO-LBPRGKRZSA-N 276.292 0.832 0 40 CCAB O=C(NCC(F)(F)F)C1=NO[C@]2(CCCNC2)C1 96157270 ATGXJCYOBWMEBH-SECBINFHSA-N 265.235 0.563 0 40 CCAB CN(C)CC(=O)N1CC[C@](O)(COc2ccc(F)cc2)C1 585269327 PHDRNOBGLVOGGV-OAHLLOKOSA-N 296.342 0.730 0 40 CCAB CC(C)(NC(=O)c1ccc(C(=O)O)cc1)C(N)=O 45113224 XWTFUWJTZGUMPZ-UHFFFAOYSA-N 250.254 0.379 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)NC[C@@H]1CCOC1 47068423 WXRRWEYWYIWRNK-JTQLQIEISA-N 252.318 0.598 0 40 CCAB Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](C)C(N)=O)c1 97054632 NGIVCWOIFMTTAE-ZETCQYMHSA-N 276.745 0.801 0 40 CCAB O=C1C[C@@H](c2ccco2)[C@H]2[C@H](C1)C(=O)CS2(=O)=O 5581669 BRTRVYZLNRQNNY-VDDIYKPWSA-N 268.290 0.708 0 40 CCAB biogenic O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1 5603872 HBXBVPGYGGGNQS-BCFCROPCSA-N 273.288 0.164 0 40 CCAB NC(=O)c1ccc(COC(=O)Cn2cccn2)cc1 11119629 KAVWVOCXULMGLG-UHFFFAOYSA-N 259.265 0.725 0 40 CCAB CC(=O)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O 18227407 YLGYUQRRXFRSMD-UHFFFAOYSA-N 252.270 0.950 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NCc2cccs2)CCO1 25837554 FVQLPNIEGYEFAC-JTQLQIEISA-N 297.380 0.795 0 40 CCAB COc1cc2[nH]c(=S)n(N)c(=O)c2cc1OC 256732 WHMJTTJVOATKMJ-UHFFFAOYSA-N 253.283 0.790 0 40 CCAB Cc1cccc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)n1 41818724 LQNKXFRDNMMOCK-SNVBAGLBSA-N 283.353 0.753 0 40 CCAB O=C(Nc1ccccc1)O[C@@H]1CS(=O)(=O)C[C@@H]1O 6344461 VVECKUBWGJZVNX-VHSXEESVSA-N 271.294 0.393 0 40 CCAB Cc1ccc(SCC(=O)NCC(N)=O)c(C)c1 7695965 BOZUEOIOKDIWLH-UHFFFAOYSA-N 252.339 0.997 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N[C@H]1CCc2nccn2C1 72278606 CUCLMAAWNPIOKB-LBPRGKRZSA-N 287.367 0.907 0 40 CCAB O=C(COc1ccc(=O)n(-c2ccccc2)n1)NC1CC1 1399151 WMQJFKOUQDTSOW-UHFFFAOYSA-N 285.303 0.890 0 40 CCAB Cc1cccc2nc(CN3CCN(CCO)CC3)cn12 35451293 AAHOQRWGQOEMJB-UHFFFAOYSA-N 274.368 0.753 0 40 CCAB O[C@]1(CN2CCN(c3ccccc3)CC2)CCNC1 72344057 GKDMOBMZXULALX-OAHLLOKOSA-N 261.369 0.533 0 40 CCAB CCN1C(=O)C(=O)N(CC(=O)NCC2CCCCC2)C1=O 3399565 AXSUDGGIUJSOFU-UHFFFAOYSA-N 295.339 0.494 0 40 CCAB CC[C@@](C)(CNC(=O)Cn1cccn1)N1CCOCC1 48355672 AZRZVYKLNPEWOZ-AWEZNQCLSA-N 280.372 0.500 0 40 CCAB CCN1C[C@@H](C(=O)N(C)CC(=O)NC(C)(C)C)CC1=O 46167119 GUEDITTXRMUXIG-JTQLQIEISA-N 283.372 0.228 0 40 CCAB Cc1cc(C(=O)NC2CCC(CO)CC2)cc(=O)[nH]1 97371181 NRCFIRIRIONGMV-UHFFFAOYSA-N 264.325 0.964 0 40 CCAB O=C(N[C@H]1CCCNC1=O)c1cnc2ccccc2n1 49499129 KYPXGPMGQBLJCP-NSHDSACASA-N 270.292 0.638 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCc2ccccc2Cl)C1 13733958 ALBYMVBLVCKZST-QWRGUYRKSA-N 275.757 0.588 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)Nc1cnn(CC(N)=O)c1 65434382 SGQHRAURNPYRQH-SECBINFHSA-N 291.311 0.714 0 40 CCAB CNC(=O)[C@H](CC(C)C)NC(=O)c1cnc(C)cn1 65554289 RYZCRTYMAFFCET-JTQLQIEISA-N 264.329 0.676 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)CC[C@@H]1NC(=O)NC1=O 97664537 BTAABAGHIIEOAS-SCZZXKLOSA-N 279.296 0.315 0 40 CCAB CCOc1nc(C(=O)N[C@@H](C)CN2CCOCC2)co1 96012317 FPCPPBJLXQFXQD-JTQLQIEISA-N 283.328 0.524 0 40 CCAB CN(Cc1nc(-c2ccoc2)no1)S(C)(=O)=O 96428902 DNTWNXKFGDNHJF-UHFFFAOYSA-N 257.271 0.721 0 40 CCAB COc1cc2ncn(CCC(=O)O)c(=O)c2cc1OC 8428176 YNJIHAACNFPELO-UHFFFAOYSA-N 278.264 0.888 0 40 CCAB biogenic O=C(CN1CCC[C@H](N2CCCC2)C1)NC1CC1 71810962 CWFNTGYHHGOYTB-ZDUSSCGKSA-N 251.374 0.825 0 40 CCAB CN1CC[C@@H](C(=O)N2CCC(Nc3cccnn3)CC2)C1 71871685 NYAHGRUJPQOFOO-GFCCVEGCSA-N 289.383 0.831 0 40 CCAB Cc1cnn(CCN[C@@H](C)C(=O)NC[C@H]2CCCO2)c1 69951331 XVNNPWRXONBWRW-QWHCGFSZSA-N 280.372 0.465 0 40 CCAB CC[C@@H]1CN(CCN2CCCC2=O)CCN1C[C@@H](C)O 72279771 XPGQKDSZUIIXTE-ZIAGYGMSSA-N 283.416 0.386 0 40 CCAB COC(=O)c1cscc1NC(=O)[C@H]1COCCO1 95457288 IVIGABAEQZHHJD-SECBINFHSA-N 271.294 0.889 0 40 CCAB Cn1ccc(C(=O)NC[C@H](O)c2cccc(F)c2)cc1=O 95955828 MRJMMYCROPSBPT-ZDUSSCGKSA-N 290.294 0.988 0 40 CCAB C[C@@H](NC(=O)NCc1nnc2n1CCC2)[C@@H]1CCCO1 89894351 WSQJWPWIZUKCDD-ZJUUUORDSA-N 279.344 0.591 0 40 CCAB CC(=O)N1CCCN(C(=O)N[C@H](C)Cn2cccn2)CC1 89904352 GOUSYEQAMHHHFE-GFCCVEGCSA-N 293.371 0.535 0 40 CCAB Cc1nc([C@@H]2CCCN2CC(=O)NC[C@@H]2CCCO2)no1 75581838 UYZYEGFWMNEVJL-RYUDHWBXSA-N 294.355 0.810 0 40 CCAB CC(=O)N1CC(=O)N(c2ccccc2)C[C@@]12CCNC2 306140543 UWYFDHJWLHWMKM-HNNXBMFYSA-N 273.336 0.614 0 40 CCAB CC(=O)N1CC(c2nc(C)cc(N3CCC(O)CC3)n2)C1 72364938 SDSJMQAMRNCZKH-UHFFFAOYSA-N 290.367 0.692 0 40 CCAB CC(C)C(=O)NCCn1nnn(-c2cccs2)c1=O 72398377 KOUMNEYDLQTDAN-UHFFFAOYSA-N 281.341 0.263 0 40 CCAB CC(C)OC[C@H](O)CN1CCN(Cc2ccccn2)CC1 71281555 ZOVJGKQPACZUMQ-MRXNPFEDSA-N 293.411 0.985 0 40 CCAB O=C(c1cncnc1)N1CCOC[C@@H](Cc2cnccn2)C1 72385463 MJBFFMSMPJBVSF-LBPRGKRZSA-N 299.334 0.598 0 40 CCAB CCOC(=O)N1CCN(CCC(=O)NC2CC2)CC1 45734973 NQXRUVRATOUCNC-UHFFFAOYSA-N 269.345 0.429 0 40 CCAB CNC(=O)N1CCN(CCN2[C@H](C)CC[C@H]2C)CC1 89922787 SZNJAGRKIQRWKP-CHWSQXEVSA-N 268.405 0.816 0 40 CCAB C[C@H]1CC[C@@H](C(=O)NCCc2nnc3n2CCCC3)O1 97101050 LHZMGFZVPAWWOZ-QWRGUYRKSA-N 278.356 0.841 0 40 CCAB NC(=O)[C@H]1COCCN1c1ccnc(-c2ccccc2)n1 96499879 ZBCPDWKUEFWVAJ-GFCCVEGCSA-N 284.319 0.834 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(N)C(=O)O)cc1 242495310 FZYGAOKWAWJVEE-DYEKYZERSA-N 297.376 0.932 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ccnnc1 257201539 AHZXKKIKUWWHNN-NSHDSACASA-N 273.296 0.722 0 40 CCAB CN1CCN(Cc2cccc(F)c2F)C[C@H](C(N)=O)C1 257250466 JMPUQTDTLIWNSM-LLVKDONJSA-N 283.322 0.814 0 40 CCAB OCc1cc(CC2(N[C@H]3CC[C@@H](CO)CC3)COC2)no1 252506128 QJGLUPOXIIOISW-TXEJJXNPSA-N 296.367 0.619 0 40 CCAB biogenic,in-vitro COCCNC(=O)NC[C@@H](O)c1ccc2c(c1)CCN2C 96363036 NXZYYZMPRSFKBY-CQSZACIVSA-N 293.367 0.658 0 40 CCAB Cc1nc(CN2CCC[C@H](N[C@@H]3CCOC3=O)C2)no1 72234593 KQPUHLIIJXYHTK-WDEREUQCSA-N 280.328 0.248 0 40 CCAB COc1cc(C)c(S(=O)(=O)N[C@H](C)C(N)=O)cc1C 55214479 QMICUTBHWVJPRI-SECBINFHSA-N 286.353 0.464 0 40 CCAB O=C(NC[C@H]1COc2ccccc2O1)N1CCOCC1 40476377 UDJSOPDFXISSMU-NSHDSACASA-N 278.308 0.868 0 40 CCAB O=C1COC2(CCN(C(=O)c3ccccc3)CC2)CN1 197950469 VPGUTYVDYNNZLR-UHFFFAOYSA-N 274.320 0.808 0 40 CCAB CCOCC(=O)N1CC[C@H](Oc2cncc(OC)n2)C1 225392346 RXNHSESJJPYMIN-JTQLQIEISA-N 281.312 0.501 0 40 CCAB CC(=O)N1CCNC[C@H]1C(=O)N1CCCCCC1 1848353630 VASXIWPWLXDTSW-LBPRGKRZSA-N 253.346 0.209 0 40 CCAB CCS[C@H]1[C@H](CO)O[C@H](n2cnc3cncnc32)[C@@H]1O 5743128 LPTIJKYPZLHPJZ-WYFGTUCQSA-N 296.352 0.199 0 40 CCAB C[C@H]1CC(=O)n2c(s/c(=C/c3cccs3)c2=O)=N1 16608431 ICEBNEBKWASPIQ-QCCBYXMRSA-N 278.358 0.852 0 40 CCAB COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1O 8163603 ZFSDNVFAIPLMDV-YWEYNIOJSA-N 261.237 0.503 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H](C)O)cc1C 4218963 OYGCRHLXODFVBW-MWLCHTKSSA-N 287.337 0.416 0 40 CCAB in-vitro COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(N)=O 3491589 ZTSLVLXBAGTVAT-QMMMGPOBSA-N 293.352 0.945 0 40 CCAB c1cc(C[C@H]2COCCN(Cc3cc[nH]n3)C2)ncn1 1848353866 RQNKTMPFGZQHRP-GFCCVEGCSA-N 273.340 0.891 0 40 CCAB CN1CCCC[C@]2(CN(Cc3cnn(C)c3)CCO2)C1=O 2037978250 KVKMJMYATUGJJY-HNNXBMFYSA-N 292.383 0.633 0 40 CCAB CC1(C)CNC(=O)CN1C(=O)[C@@H]1C[C@H]1C1CCOCC1 632887699 CQJUCDQKNJAARC-NWDGAFQWSA-N 280.368 0.786 0 40 CCAB CC(=O)Nc1ccc(OC[C@H](O)Cn2cncn2)cc1 4727748 JSEVTBVNTQZQMJ-GFCCVEGCSA-N 276.296 0.676 0 40 CCAB O=S(=O)(N[C@@H]1CCCN(CCCF)C1)C1CC1 2086864766 HJTCPHBQILPAFP-SNVBAGLBSA-N 264.366 0.892 0 40 CCAB O=C(N[C@@H]1CN[C@H](C(=O)O)C1)OCc1ccccc1 39952193 VCZIKOUKWSDDIU-QWRGUYRKSA-N 264.281 0.728 0 40 CCAB C[C@H](C(=O)NCCc1ccsc1)S(C)(=O)=O 40120334 JRRDNFJJYROFCF-MRVPVSSYSA-N 261.368 0.840 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@H]1CCCCNC1=O 40527188 ORWCHUUDQVEFPT-VIFPVBQESA-N 287.341 0.238 0 40 CCAB CCCc1noc(CN2CCN(CCOC)CC2)n1 20600059 YORUNLUJEDYPCL-UHFFFAOYSA-N 268.361 0.786 0 40 CCAB COc1ccccc1CC(=O)N1CCO[C@@H](CN)C1 41161918 JIAHKHILBPHDEP-LBPRGKRZSA-N 264.325 0.424 0 40 CCAB COCCn1cnnc1SCC(=O)NC1CC1 21972869 RSUHHWJQTQWZIJ-UHFFFAOYSA-N 256.331 0.295 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H]2CN(C)C[C@@H]2C)cc1 78899012 HIYKZRVWISFJLU-GWCFXTLKSA-N 284.381 0.924 0 40 CCAB O=c1[nH]c(=O)c2[nH]c(=O)n(-c3ccccc3Cl)c2[nH]1 1562346 RGIOLRJJEJLBHC-UHFFFAOYSA-N 278.655 0.349 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)c1cc2ccccc2[nH]1 1735260 NBDBLGRIZLXXEW-UHFFFAOYSA-N 269.260 0.901 0 40 CCAB CN1C(=O)Cn2c(n[nH]c(=O)c2=O)-c2cc(Cl)ccc21 1849694 UYSOPGXHWIHVAU-UHFFFAOYSA-N 292.682 0.228 0 40 CCAB COC(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)OC 4151711 VVRYFXRFCKXZRW-OEIWMXHLSA-N 251.282 0.412 0 40 CCAB C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccn1 47595154 FOBVYXGXRJBLNR-UWVGGRQHSA-N 283.353 0.629 0 40 CCAB CC1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1 102232239 SQKQOTLWSAGPAN-YFKTTZPYSA-N 265.309 0.899 0 40 CCAB Cn1c(=O)n(N)c(=O)c2c3c(sc21)CCCC3 1425817 ZHLFRCKBJQHNJP-UHFFFAOYSA-N 251.311 0.354 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)[C@@H](C)n1cncn1 35221272 IYXOLYWHARURFG-RKDXNWHRSA-N 252.274 0.003 0 40 CCAB COc1ccc(/C=c2\sc3nncn3c2=O)cc1 12600391 ODIISHAPSHNKIB-POHAHGRESA-N 259.290 0.707 0 40 CCAB C[C@@H]1CN(C(=O)N[C@@H]2CCCCNC2=O)CCO1 44967944 XQBNQVBOTKXVFG-NXEZZACHSA-N 255.318 0.085 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@H]1c1ccncc1 44907227 ODGVPXALEDWKMH-ZDUSSCGKSA-N 297.380 0.796 0 40 CCAB O=C(NCc1ccccn1)[C@@H]1CC(=O)N(CC2CC2)C1 46115628 KKHGAMPJSWEOAH-GFCCVEGCSA-N 273.336 0.956 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCCc2ccccc2F)C1 11999794 SQUNCHFCXNPSEY-NWDGAFQWSA-N 273.329 0.116 0 40 CCAB CC(C)NC(=O)NC(=O)CSc1nnnn1C1CC1 12992999 NBJQZPFRESFTDL-UHFFFAOYSA-N 284.345 0.334 0 40 CCAB COC(=O)CCN1CCN(C[C@H]2CCOC2)[C@H](C)C1 110707116 TWUUHTOGWAECIB-CHWSQXEVSA-N 270.373 0.592 0 40 CCAB CCCc1nc(Cn2nnn(-c3cccs3)c2=O)no1 48988825 QRGHGOGBGYYBCN-UHFFFAOYSA-N 292.324 0.874 0 40 CCAB CN1CCN(Cc2cccc(S(=O)(=O)N(C)C)c2)CC1 65550908 YQSXPYPWYACSON-UHFFFAOYSA-N 297.424 0.684 0 40 CCAB O=C(NNC(=O)c1ccnc(C2CC2)n1)c1ccccn1 66370150 JJFXHVDDKYQFNS-UHFFFAOYSA-N 283.291 0.824 0 40 CCAB CCOC(=O)CNC(=O)c1c(C)nn(C)c1Cl 5869669 ROJVLZJDJGMYBW-UHFFFAOYSA-N 259.693 0.675 0 40 CCAB COc1ccc(C)cc1CN(C)CC(=O)N1CCNC1=O 7691881 ARRWRGPZTZGQGY-UHFFFAOYSA-N 291.351 0.987 0 40 CCAB Cc1csc(=O)n1CCC(=O)O[C@@H](C)C(N)=O 7736942 GJCOFNJKIKZYED-ZETCQYMHSA-N 258.299 0.025 0 40 CCAB CN(C[C@@H]1CCCN1c1cccnn1)[C@@H]1CCOC1=O 71859989 RVORIALHOBTNHJ-NWDGAFQWSA-N 276.340 0.693 0 40 CCAB O=C(CCn1cncn1)Nc1ccccc1-n1cncn1 69453253 URROTKYTCWDIKE-UHFFFAOYSA-N 283.295 0.888 0 40 CCAB O=C(c1c[nH]c(=O)[nH]1)N(Cc1ccncc1)C1CC1 69415544 HKPNMUVFVCQRQQ-UHFFFAOYSA-N 258.281 0.903 0 40 CCAB C[C@@](O)(CN1CCC(CC(N)=O)CC1)C(F)(F)F 310976878 JBBQLZIOEVRGLM-SNVBAGLBSA-N 268.279 0.887 0 40 CCAB CC(C)S(=O)(=O)CC(=O)N1CCC[C@@H](n2ccnc2)C1 69952098 BGZXRBILDVJXJR-GFCCVEGCSA-N 299.396 0.870 0 40 CCAB COC(=O)[C@](C)(O)Cn1cc(Br)ccc1=O 70713756 MMOBEMHQWKYURJ-SNVBAGLBSA-N 290.113 0.535 0 40 CCAB in-vitro NC[C@H]1CC[C@@H](C(=O)N[C@@H]2COc3ccccc32)O1 94572265 PDSMYCLWNKXJTH-XWIASGKRSA-N 262.309 0.743 0 40 CCAB C[C@H](CNC(=O)Cn1ncc2ccccc21)C(=O)O 95970594 DODYQRYXOSAVCK-SECBINFHSA-N 261.281 0.873 0 40 CCAB CC(C)c1ccc(CNC(=O)C(=O)NCCCO)cc1 408707617 PFAMDOMNNBUIJK-UHFFFAOYSA-N 278.352 0.925 0 40 CCAB CCN1CCN(S(=O)(=O)c2cccc3nonc23)CC1 36067104 ZNAMYHAZTLYAHB-UHFFFAOYSA-N 296.352 0.549 0 40 CCAB CNc1cc([C@@H]2CN(CC(=O)N(C)C)CCO2)nc(C)n1 72387741 BTFNIUWCKSQKBD-LBPRGKRZSA-N 293.371 0.288 0 40 CCAB O=C(C1CC1)N1Cc2cnc(N3CCOCC3)nc2C1 217605125 DBIVCXJBQTVQNA-UHFFFAOYSA-N 274.324 0.565 0 40 CCAB Cc1cn[nH]c1[C@]1(C)CCCN(C(=O)C2CNC2)C1 72388719 VJRNZLWIDKNZRT-CQSZACIVSA-N 262.357 0.818 0 40 CCAB Nc1ccc2c(N3CCC[C@@H]3C(=O)NC3CC3)ncnc2n1 134895068 YZJVDHLMFUDLDM-LLVKDONJSA-N 298.350 0.854 0 40 CCAB CC(=O)N(CC1CCN(C(=O)[C@H](C)N)CC1)C(C)C 79417727 RFMWRXWSDBUHSV-NSHDSACASA-N 269.389 0.829 0 40 CCAB CCOC(=O)[C@H]1CN(c2ccc(F)cc2)C(=O)C(=O)N1 225794540 MQDMELRMHRJHAQ-SNVBAGLBSA-N 280.255 0.220 0 40 CCAB Cc1c(C(=O)N2CCNC[C@H]2c2ccccc2)nnn1C 333246112 FTSGAKSPYSYKSY-ZDUSSCGKSA-N 285.351 0.910 0 40 CCAB CC(=O)N1CCC2(CC1)CO[C@H](COCC(=O)N(C)C)C2 96105957 XSBQOJQMTVHCGV-ZDUSSCGKSA-N 298.383 0.509 0 40 CCAB Cc1c([C@H](C)NC(=O)C2(C(=O)O)CC2)cnn1C 180196611 XHONUCVTSNVOJE-ZETCQYMHSA-N 251.286 0.771 0 40 CCAB CCS(=O)(=O)N1CCC(OCCCN(C)C)CC1 96462472 CETDRXMTQOGQMI-UHFFFAOYSA-N 278.418 0.769 0 40 CCAB NS(=O)(=O)NCCC1CCN(CC(F)(F)F)CC1 96452498 VMGVEUUJLPUVAI-UHFFFAOYSA-N 289.323 0.444 0 40 CCAB CCc1ncnc2c1CCN(S(=O)(=O)C1CC1)CC2 96255054 FCXOMZBGCPLELE-UHFFFAOYSA-N 281.381 0.932 0 40 CCAB Cc1noc(C)c1C(=O)CN1C(=O)NC(C)(C)C1=O 252494818 OFOZWRDQYLHQRS-UHFFFAOYSA-N 265.269 0.805 0 40 CCAB CCOC(=O)N(CC(OC)OC)CC(OC)OC 255187511 FAIMRSSUBRAGRM-UHFFFAOYSA-N 265.306 0.683 0 40 CCAB COCCC(=O)N1[C@H]2CCN(C(C)=O)C[C@@H]2C[C@]1(C)CO 257314784 UYKXJWKNLFUGHV-KCQAQPDRSA-N 298.383 0.243 0 40 CCAB CCN(CC)CCNC(=O)c1nn(CCF)cc1N 685936139 GVBVUABMZNLNGE-UHFFFAOYSA-N 271.340 0.506 0 40 CCAB C[C@H](NC(=O)NCCn1ccnc1)[C@H]1CCCO1 89894336 KSGBTAFWGWSCKQ-WDEREUQCSA-N 252.318 0.750 0 40 CCAB CS(=O)(=O)N1C[C@H]2CN(c3nccs3)C[C@@H]2C1 1888860452 HSVYIEKJLCCLAM-RKDXNWHRSA-N 273.383 0.471 0 40 CCAB CC(=O)NC1=C(S(=O)(=O)O)c2ccccc2C1 5328334 UZAALLUYKZHSTJ-UHFFFAOYSA-N 253.279 0.935 0 40 CCAB CCCN1C(=S)S[C@@H]2CS(=O)(=O)C[C@H]21 5430835 FGCRZISUIGLHFA-RNFRBKRXSA-N 251.398 0.896 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(Cc2cnc(N(C)C)nc2)C1 19746662 TXQQYRRRVFJBJS-HNNXBMFYSA-N 291.399 0.891 0 40 CCAB OC[C@]12[C@H]3[C@@H]4[C@H]3[C@H]3[C@@H]1[C@H]2[C@]4(Br)C31OCCO1 239562620 GKFSJWRNCCEHKK-YULVOFFPSA-N 285.137 0.607 0 40 CCAB Cc1ccccc1OCCN(C)C(=O)[C@@H]1C[C@H](O)CN1 37802515 JQWHYTVYLKGOFU-STQMWFEESA-N 278.352 0.555 0 40 CCAB CN(C)[C@@H]1COC2(CCN(C(=O)[C@@H]3CCOC3)CC2)C1 1565552455 VCJRUCKMRUWWBX-OLZOCXBDSA-N 282.384 0.735 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)C1(F)CC1 1565549149 MJISSTZUKOBSRJ-BDAKNGLRSA-N 276.333 0.123 0 40 CCAB Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1 1330678 WZGCZUAYIBWZAN-UHFFFAOYSA-N 283.291 0.376 0 40 CCAB CO[C@H]1CN(C(=O)c2cc[nH]n2)[C@@H]2CCCO[C@H]12 2055759231 ABZOYIGXFQUKDA-VWYCJHECSA-N 251.286 0.428 0 40 CCAB Cc1csc(N2CC(C(=O)N3CCOCC3)C2)n1 2298183891 SQQBCAZJIWRETR-UHFFFAOYSA-N 267.354 0.747 0 40 CCAB C[C@H](NC(=O)c1ccc(=O)n(C)n1)[C@H]1CCCO1 27853389 XKPCDGANRKLWCK-WCBMZHEXSA-N 251.286 0.078 0 40 CCAB C[C@H]1C[C@H](C)CN(CCNC(=O)c2nccnc2N)C1 40535719 WXTVQKGDSVRXRF-QWRGUYRKSA-N 277.372 0.767 0 40 CCAB CC[C@@H](Sc1nc2c(N)ncnc2[nH]1)C(=O)O 281025 USXGXECUDHKQHW-SCSAIBSYSA-N 253.287 0.890 0 40 CCAB COn1c(SCC(=O)N(C)C)nc2ccccc2c1=O 537798 KHYHANAEHWGXIL-UHFFFAOYSA-N 293.348 0.635 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(N)=O)c1C 4549770 UDBACQSIMNTNBI-MRVPVSSYSA-N 282.296 0.839 0 40 CCAB O=C(CN1CCOCC1)NC(=O)NCc1ccccc1 23623231 BBYWGJJXRVMJFT-UHFFFAOYSA-N 277.324 0.345 0 40 CCAB Cn1cccc1[C@@H]1COCCN1C(=O)c1cc[nH]n1 97379532 RSWRIRQEGCNVMP-LBPRGKRZSA-N 260.297 0.962 0 40 CCAB CCOc1ccccc1[C@@H]1N=C(N)NC(=S)N1 34926949 TWYPSAMRHIJWID-SECBINFHSA-N 250.327 0.876 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@@H]2CCC[C@@H]21 107584392 DRKHIDABFTZDAI-RYUDHWBXSA-N 274.386 0.828 0 40 CCAB C[C@@H]1CCC[C@H](NC(=O)CN(C)CC(=O)O)[C@@H]1C 35304427 FFQVLHBGPHQSML-MXWKQRLJSA-N 256.346 0.944 0 40 CCAB COc1ccccc1C(=O)NC[C@H]1CCS(=O)(=O)C1 44457144 YTXZZNIWOZKTEY-SNVBAGLBSA-N 283.349 0.860 0 40 CCAB CCOC(=O)N(C)CC(=O)N1C[C@H](C)OC[C@H]1C 47862731 HVDOKVQXFNLVTB-ZJUUUORDSA-N 258.318 0.711 0 40 CCAB CCOC(=O)NC(=O)[C@@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 104184133 WTRQEGQKYFCKGS-ABXGFROZSA-N 253.254 0.457 0 40 CCAB O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1COCCO1 36978221 NJCBUXXYHJONDZ-STQMWFEESA-N 291.303 0.440 0 40 CCAB CSCCC(=O)NCc1ccc(S(N)(=O)=O)cc1 3363957 SCSIBHAHXJVOIL-UHFFFAOYSA-N 288.394 0.703 0 40 CCAB COC(=O)CNC(=O)c1coc2ccccc2c1=O 2623421 IGEWNMHQGFFFFM-UHFFFAOYSA-N 261.233 0.696 0 40 CCAB Cc1ccc(OC[C@H](C)NC(=O)[C@@H](C)NC(N)=O)cc1 49387618 AZSQZZMSMFAXIL-WDEREUQCSA-N 279.340 0.935 0 40 CCAB O=C1NC(C(=O)O)=C[C@H](c2ccc3c(c2)OCO3)N1 4014587 FYHIMZKGTWCCDI-SSDOTTSWSA-N 262.221 0.738 0 40 CCAB Fc1cnc(N2CCOC3(CCNCC3)C2)nc1 306131685 KMIYKIRCIZFDJU-UHFFFAOYSA-N 252.293 0.575 0 40 CCAB CC[C@@H](C)n1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 13814961 DIHYVAKROGHQPC-SSDOTTSWSA-N 275.312 0.955 0 40 CCAB Cc1cnn(C2CN(C[C@H](O)Cn3cccn3)C2)c1 71878789 HDQMQDVBMIQNLH-ZDUSSCGKSA-N 261.329 0.306 0 40 CCAB O=C(/C=C/c1ccc2c(c1)OCO2)NN1CCOCC1 5677833 GIQKBRHVSHUTMB-DUXPYHPUSA-N 276.292 0.792 0 40 CCAB c1ccc(-n2ncc(CN[C@@H]3CCc4ncnn4C3)n2)cc1 69596035 HUXUGVSIZBERAS-GFCCVEGCSA-N 295.350 0.963 0 40 CCAB CN(CC(N)=O)S(=O)(=O)Cc1cccc2cccnc12 69738677 LYZBEKMMDMPOGS-UHFFFAOYSA-N 293.348 0.482 0 40 CCAB C[C@H](Cn1cncn1)NS(=O)(=O)Cc1ccccc1F 69704701 JXCCIHYUDKJUPR-SNVBAGLBSA-N 298.343 0.925 0 40 CCAB CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCCO 96965266 XTXJEOJTMLKMMR-AWEZNQCLSA-N 276.336 0.631 0 40 CCAB CC(=O)NC[C@@H](C)OC(=O)c1cc(C2CC2)[nH]n1 95436879 PVZZHUSOXIBDTR-SSDOTTSWSA-N 251.286 0.969 0 40 CCAB Cn1cc(CNC(=O)N[C@H](CO)Cc2ccccc2)cn1 65552777 CAPXQRGXUJNYOI-AWEZNQCLSA-N 288.351 0.823 0 40 CCAB CCc1nc(CC(=O)N2CCN(CCO)CC2)cs1 75572763 HAKYRTFKPJRGQW-UHFFFAOYSA-N 283.397 0.385 0 40 CCAB OCCc1cc([C@H]2CN(CC3CC3)CCO2)n[nH]1 72383322 LOGYWGSLTMTVHQ-CYBMUJFWSA-N 251.330 0.728 0 40 CCAB CCn1ncc(N2CCN(C)CC2)c(Cl)c1=O 28114965 MNCZEPYRRZALPU-UHFFFAOYSA-N 256.737 0.668 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)COc2cccc(F)c2)CCO1 72379734 MYQBBJPZJCVSPB-AWEZNQCLSA-N 296.298 0.307 0 40 CCAB CCOC(=O)[C@@H](C)n1nc(-n2cccn2)ccc1=O 70631709 NPXSHDGAYZJAKN-SECBINFHSA-N 262.269 0.553 0 40 CCAB O=C(Cc1cccs1)N1CC[C@H](N2C(=O)COC2=O)C1 225699077 AIXBTXBSEJYLQO-VIFPVBQESA-N 294.332 0.870 0 40 CCAB CN1CCC[C@@](O)(CN2CCCC[C@@H]2CCO)C1 41124042 XSTLTFYNPAJUAG-KGLIPLIRSA-N 256.390 0.680 0 40 CCAB COCCCNC(=O)C(=O)Nc1c(C)nn(C)c1C 40287372 USUVKFOVAKBHTD-UHFFFAOYSA-N 268.317 0.128 0 40 CCAB CNC(=O)CN1CC[C@@H]2CN(CC3CC3)C[C@@H]2C1 96081424 ATWTVZDRJHPGCX-OLZOCXBDSA-N 251.374 0.396 0 40 CCAB COC[C@H]1CN(Cc2cccnc2)Cc2nnn(C)c21 96060614 ROZSQTZBQWFBTQ-GFCCVEGCSA-N 273.340 0.956 0 40 CCAB O=C(O)[C@H]1CCN(c2cc(C3CC3)nc3ncnn23)C1 96515951 GIIVOGFKJYMOTP-VIFPVBQESA-N 273.296 0.913 0 40 CCAB COC[C@H]1CCS(=O)(=O)C12CN(Cc1cccnc1)C2 247901120 VZPQBMDLEPHLRY-CYBMUJFWSA-N 296.392 0.717 0 40 CCAB Cc1cc(NC(=O)c2cc(N3CCOCC3)ncn2)[nH]n1 244933263 CJRDIJFNYIDNIU-UHFFFAOYSA-N 288.311 0.597 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CO)cc1 242701530 WGRIMUKRCFFNPB-AGIUHOORSA-N 269.366 0.449 0 40 CCAB CO[C@H]1CN(C(=O)c2ncccn2)CC[C@@]12CCCO2 257202597 AMOGTCGGOITJTG-FZMZJTMJSA-N 277.324 0.887 0 40 CCAB O=C(Cn1nnc2ccccc21)N1CCc2ncncc2C1 96122836 XKMWOYWKXYZJBQ-UHFFFAOYSA-N 294.318 0.806 0 40 CCAB CC1(C)[C@H](CS(=O)(=O)N2CC(CO)C2)C1(F)F 641419261 JPLCESOYYJNPPF-QMMMGPOBSA-N 269.313 0.532 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cccc(C)n2)C1 585178745 TYJCFVQXPOMRHY-GFCCVEGCSA-N 290.367 0.140 0 40 CCAB CN1CCN(CC2(O)CCCC2)C[C@@H](C(=O)N(C)C)C1 585282510 FLKCLQNUPFQLCT-ZDUSSCGKSA-N 283.416 0.243 0 40 CCAB CS(=O)(=O)NCCC(=O)NC[C@@H]1Cc2ccccc2O1 42727135 PWJWQESGXSHAPL-NSHDSACASA-N 298.364 0.046 0 40 CCAB CCc1cnc(N2CCC(N(C)S(C)(=O)=O)CC2)nc1 1166921586 QDQUAWUALGYPBX-UHFFFAOYSA-N 298.412 0.899 0 40 CCAB CCOC(=O)CN(C[C@@H]1CCCO1)C(=O)C1CC1 89983726 KDGWLMVTUJKQHK-NSHDSACASA-N 255.314 0.967 0 40 CCAB NC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(Cl)cc1 106552742 PQNQJUVWNCQEJF-MNOVXSKESA-N 254.717 0.761 0 40 CCAB CSCc1ccc(C(=O)N[C@@H]2CCC(=O)NC2=O)o1 89755251 DJJFYVNWEYDFJQ-MRVPVSSYSA-N 282.321 0.678 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)c1c(Cl)nc2ccccn12 1548447994 AZGHRTRMVRASTA-RKDXNWHRSA-N 294.742 0.704 0 40 CCAB O=C(Nc1ccc(Cl)cc1)N[C@@H](CO)C(=O)O 5569818 LBBRYPRCCBXYIL-QMMMGPOBSA-N 258.661 0.907 0 40 CCAB CCc1noc(C)c1C(=O)N[C@H](C)Cn1cncn1 19521265 TXWWHQLCPAZVTL-MRVPVSSYSA-N 263.301 0.955 0 40 CCAB O=C(/C=C/c1ccco1)N1CC(CN2C(=O)CCC2=O)C1 618256917 ZCABZXXGMRXPOZ-ONEGZZNKSA-N 288.303 0.900 0 40 CCAB COc1nn(C)cc1C(=O)N[C@@H]1CCn2nccc2C1 244983727 IOXKUDHCCZXYNL-SECBINFHSA-N 275.312 0.370 0 40 CCAB COCCCNC(=O)N1CCN(Cc2ccccn2)CC1 20543090 BKDOQIUMCUKCQJ-UHFFFAOYSA-N 292.383 0.945 0 40 CCAB COC(=O)CCCNC(=O)c1csc(NC(C)=O)n1 36397768 INRSQIRXYSXFDG-UHFFFAOYSA-N 285.325 0.785 0 40 CCAB CN1C[C@H]2CN(Cc3ncccc3F)CC[C@@H]2OCC1=O 2037980817 JKVQDEZBUGIGPF-FZMZJTMJSA-N 293.342 0.900 0 40 CCAB CN(C)S(=O)(=O)N1CCCC[C@@H]1c1cc[nH]n1 72381782 REPOOUFMSYQYFX-SNVBAGLBSA-N 258.347 0.743 0 40 CCAB COc1ccc2c(c1OC)C(=O)O[C@H]2NC(N)=O 2491417 NSINBJNKCZIQPA-SECBINFHSA-N 252.226 0.541 0 40 CCAB biogenic O=C(C1CC1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 2055759335 MWLNCWCXIXIJGW-RYUDHWBXSA-N 258.325 0.781 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1ncn2CCNc1ccccc1 488049 NXBCQDCPNDIPHS-UHFFFAOYSA-N 285.307 0.535 0 40 CCAB biogenic NC(=O)[C@@H]1CN(C[C@H](O)c2ccccc2Cl)CCO1 51104386 VLBUDQBDNNHDPA-RYUDHWBXSA-N 284.743 0.560 0 40 CCAB COC(=O)Cc1c(C)[nH]c2nc(CC(C)C)nn2c1=O 101823628 POVZLSUMUXDXRC-UHFFFAOYSA-N 278.312 0.640 0 40 CCAB CNC(=O)c1nn(-c2ccccc2F)nc1CO 21783349 FDMKIYHVWWMFGY-UHFFFAOYSA-N 250.233 0.258 0 40 CCAB CCOc1ccc(CC(=O)N2CCO[C@@H](C(=O)O)C2)cc1 43702173 PQNANSALZHVNNQ-CYBMUJFWSA-N 293.319 0.940 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(CCO)CC2)s1 35111995 NDAZTJRIIUOMLY-UHFFFAOYSA-N 290.410 0.355 0 40 CCAB COCCN1CCO[C@H]2CCN(Cc3c[nH]c(C)n3)C[C@@H]21 108527344 CARZZXITRAGHFF-GJZGRUSLSA-N 294.399 0.640 0 40 CCAB O=C(O)C12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2 100715021 ZGOHSJGPNWPPHD-QDXOYBGHSA-N 299.120 0.699 0 40 CCAB CCN(CC)S(=O)(=O)N[C@H]1CCCc2c1cnn2C 26851735 CGBBTWJBDRWEBD-NSHDSACASA-N 286.401 0.974 0 40 CCAB CS(=O)(=O)NC[C@H](c1ccccc1)N1CCOCC1 44782913 ZIMDJZWIPGPRHL-CYBMUJFWSA-N 284.381 0.609 0 40 CCAB C[C@]1([C@@H]2CCCN(CCOCC3CC3)C2)NC(=O)NC1=O 72300807 BPURLECTBMZBHJ-IUODEOHRSA-N 295.383 0.723 0 40 CCAB NC(=O)c1ccc(CNC(=O)c2ccc(O)nn2)cc1 36727650 QPMBRLDKQRIEAS-UHFFFAOYSA-N 272.264 0.211 0 40 CCAB NC(=O)CCN1C(=O)N[C@H](CCc2ccccc2)C1=O 48375918 ZBSLKKDFYWDXSA-LLVKDONJSA-N 275.308 0.415 0 40 CCAB COC(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1O 2510530 TVSOQKJTVITMBL-SNAWJCMRSA-N 265.221 0.758 0 40 CCAB CNC[C@@H]1CCN(S(=O)(=O)c2ccccc2OC)C1 71144947 SNPWULNJZMYTIP-NSHDSACASA-N 284.381 0.925 0 40 CCAB COCCNC(=O)CN1CCCC[C@@H]1c1nc(C)no1 65250072 JDNOXQMGKSYQET-LLVKDONJSA-N 282.344 0.668 0 40 CCAB CC(C)[C@H](CNC(=O)Cn1cccn1)N1CCOCC1 65412529 GIVPOGWSJNERKY-ZDUSSCGKSA-N 280.372 0.356 0 40 CCAB NC(=O)CN1CCN(C(=O)CC2CCCC2)CC1 65575318 CMWHEYJCAFFCIU-UHFFFAOYSA-N 253.346 0.196 0 40 CCAB C[C@H]1CN([C@@H](C)c2nc(N)nc(N(C)C)n2)C[C@@H](C)O1 14141006 WIWWXBWFOPHFPW-AEJSXWLSSA-N 280.376 0.690 0 40 CCAB CCN(CC)S(=O)(=O)CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 110651923 FQLODBMENBIZHP-SDDRHHMPSA-N 288.413 0.963 0 40 CCAB Cn1ncc2c(N3CCN(c4cnccn4)CC3)ncnc21 14320182 UUNBEMZYBMNUTI-UHFFFAOYSA-N 296.338 0.480 0 40 CCAB Cn1ccc(C(=O)OCC(=O)NCc2ccccc2)n1 4734962 WTVLCFCZKZFDSI-UHFFFAOYSA-N 273.292 0.893 0 40 CCAB Cc1cnc(CN2CCO[C@H](Cn3cccn3)C2)cn1 69391881 YHZBPUMONVVGSR-AWEZNQCLSA-N 273.340 0.883 0 40 CCAB CCOC(=O)C1CCN(Cn2cc(C(=O)OC)nn2)CC1 71802089 DMTZFNYKXSPSLD-UHFFFAOYSA-N 296.327 0.297 0 40 CCAB c1ccc(-n2cncn2)c(CN[C@H]2CCc3ncnn3C2)c1 69538524 SKGBTPTURSPLSD-ZDUSSCGKSA-N 295.350 0.963 0 40 CCAB CN(C)C(=O)N1CCN(c2ncnc3[nH]cnc23)CC1 71952792 XZNKPQHDHWIUTB-UHFFFAOYSA-N 275.316 0.157 0 40 CCAB O=C(NCc1cccnc1)C(=O)Nc1cccnc1 9858755 QUWUOXAMBQHNIX-UHFFFAOYSA-N 256.265 0.732 0 40 CCAB O=C(NCCNS(=O)(=O)c1ccccc1)c1ccco1 24442807 MZCJDSUANBJDJI-UHFFFAOYSA-N 294.332 0.988 0 40 CCAB CCC(CO)(CO)NC(=O)c1cnn(-c2ccccc2)n1 95456331 AVIFRSXPHUYYGK-UHFFFAOYSA-N 290.323 0.131 0 40 CCAB O=C(NCc1ccncc1)NC[C@H]1CN2CCC[C@@H]2CO1 72274066 HWNAHFUFOCURPG-KGLIPLIRSA-N 290.367 0.744 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)COc1ccc(F)cc1 88375892 NYZDKPHUAHTNJX-LLVKDONJSA-N 283.255 0.517 0 40 CCAB Cc1nccc([C@H]2CN(C(=O)c3ccn(C)n3)CCO2)n1 72385795 ARWBMFPODKYBOM-CYBMUJFWSA-N 287.323 0.732 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C1(CN)CN 218353950 GFPNJAGPWPDIQD-WDEREUQCSA-N 288.800 0.754 0 40 CCAB CCCCC(=O)N1CCCN(CCOC)C(=O)C1 189057529 FKNLFVYOLXFIJG-UHFFFAOYSA-N 256.346 0.884 0 40 CCAB CCS(=O)(=O)N1CCN(c2ccc(N(C)C)nn2)CC1 70640405 OSVBELQOOBFCFP-UHFFFAOYSA-N 299.400 0.014 0 40 CCAB Cc1cccnc1C(=O)N1CCO[C@](C)(C(N)=O)C1 72379922 AFOISIABZPWMDS-ZDUSSCGKSA-N 263.297 0.106 0 40 CCAB CN1C(=O)CO[C@H](C(=O)NC2CC2)[C@@H]1c1ccccc1 72237954 DPALDAFOHFGGHG-KBPBESRZSA-N 274.320 0.864 0 40 CCAB O=c1[nH]c2ccc(S(=O)(=O)Nc3nnc[nH]3)cc2o1 32610509 KKXUVBYWEJLHNJ-UHFFFAOYSA-N 281.253 0.040 0 40 CCAB Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1C=O 72481960 DFBWBLNIYHDIIY-UHFFFAOYSA-N 265.313 0.198 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CCCC[C@H]1NC(=O)CN 79417478 UYGZFZAHCYTKKM-NEPJUHHUSA-N 253.346 0.383 0 40 CCAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn[nH]n1 47828508 ICKMRXSRTWXFII-UHFFFAOYSA-N 285.307 0.862 0 40 CCAB CN(C)C(=O)Cn1cnc(NCC2(C)CCOCC2)n1 195573355 LBPPQMHUPRCNJW-UHFFFAOYSA-N 281.360 0.595 0 40 CCAB Cn1ncc(N2CCC(CO)CC2)c(Cl)c1=O 48560409 RVQCUJLDASOQSY-UHFFFAOYSA-N 257.721 0.642 0 40 CCAB O=C(NC[C@@H](O)c1ccc(F)cc1)[C@H]1CCCN1 95097974 QQZBAEQWKFAMRF-VXGBXAGGSA-N 252.289 0.727 0 40 CCAB CN1CC[C@@]2(C[C@H](NS(=O)(=O)C3CC3)CCO2)C1 96107921 BRJLSIVJQWNYFC-ZYHUDNBSSA-N 274.386 0.322 0 40 CCAB CC(C)c1cc(C(=O)NCCCO)nc(N(C)C)n1 96101158 CDLKJZZGRPAEFH-UHFFFAOYSA-N 266.345 0.778 0 40 CCAB c1nnc(N2CC[C@@H]3[C@@H]2CCN3[C@@H]2CCOC2)s1 96092109 YYFADOZUJLHIJO-MXWKQRLJSA-N 266.370 0.980 0 40 CCAB CC(C)(C)OC(=O)NCc1nc(CC(=O)O)no1 96024366 HCLRNEZCRYAEGR-UHFFFAOYSA-N 257.246 0.721 0 40 CCAB CCS(=O)(=O)C[C@@H](C)N(C)c1ncc(F)cn1 269495236 OVLFPTHLICKSIU-MRVPVSSYSA-N 261.322 0.875 0 40 CCAB O=C(NCC[C@H](O)c1ccoc1)C(=O)NCC(F)(F)F 90613294 FBASQNSKSHYQEO-QMMMGPOBSA-N 294.229 0.498 0 40 CCAB CNC(=O)[C@@H]1COC2(CN(C(=O)CCC(C)C)C2)CN1C 575405534 TXNGNRHWVZRXPI-LBPRGKRZSA-N 297.399 0.080 0 40 CCAB COCCc1nsc(N2CCC(CO)CC2)n1 301499620 FKNKZGMTDNKJMO-UHFFFAOYSA-N 257.359 0.936 0 40 CCAB Cn1cnc2c1C[C@H](CO)N(C(=O)c1ccccn1)C2 585094762 LQFJBVORBBPRNG-SNVBAGLBSA-N 272.308 0.375 0 40 CCAB Fc1cnc(N2CCN(c3ccncn3)CC2)nc1 1150785291 NQZIIQIZVFRGJX-UHFFFAOYSA-N 260.276 0.732 0 40 CCAB O=C1NC(=O)[C@H]2CN(Cc3cn4ccccc4n3)C[C@@H]12 1888890887 PPKUGTGLMBUMGP-PHIMTYICSA-N 270.292 0.039 0 40 CCAB CN(C)C(=O)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 71793350 QOBPIPRIKPBRHT-CYBMUJFWSA-N 290.367 0.512 0 40 CCAB O=C(O)C[C@@H](NC(=O)[C@@H]1COCCO1)c1ccccc1 36969627 LEWYUPPJTYXLDB-NEPJUHHUSA-N 279.292 0.734 0 40 CCAB NC(=O)CN1CC[C@H](Cc2cnc3[nH]ccc3c2)C1 72367599 SXJPBMXZUFNJQM-SNVBAGLBSA-N 258.325 0.913 0 40 CCAB CCOC(=O)[C@@H]1CCCN(c2nc(=N)[nH]s2)C1 1888879679 UNJURFOEUGTFTE-SSDOTTSWSA-N 256.331 0.730 0 40 CCAB CC1(C)C[C@H]2[C@@H](O)C3=C(C[C@](C)(O)[C@@H]2C1)C(=O)O[C@H]3O 5762435 MWDNWQAVYQDZQI-MZLPJBTBSA-N 282.336 0.726 0 40 CCAB biogenic,in-vitro CC(C)OCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 12404536 BLTYHKOYVOKCHR-YFCNSXCBSA-N 295.335 0.668 0 40 CCAB Nc1nonc1C(=O)NC[C@H](c1ccco1)N1CCCC1 19342191 ZCEATCCUVGEEPV-SECBINFHSA-N 291.311 0.812 0 40 CCAB Cc1nonc1NC(=O)CN1CCC[C@H](N2CCCC2)C1 19655661 HJRCBXDZSJAPCM-LBPRGKRZSA-N 293.371 0.877 0 40 CCAB Cc1noc(CN2CCO[C@H](C(=O)N3CCCC3)C2)n1 1889108575 UEINDDMEPCORCE-NSHDSACASA-N 280.328 0.201 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)[C@H]3CCOC3)CC[C@@H]2C1 1565545510 HUHBTHZZDPCHNI-QLFBSQMISA-N 296.411 0.981 0 40 CCAB O=C(NC[C@]1(OCCO)CCSC1)c1ccoc1 1565520010 YQCZQIDAFQMBKO-GFCCVEGCSA-N 271.338 0.894 0 40 CCAB NC1=NC(=O)C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)S1 541592 IXBYTMLRAIFZPJ-VIFPVBQESA-N 293.304 0.701 0 40 CCAB Cn1cnnc1CN1CCC[C@@H](NC(=O)C2CC2)C1 1006527336 GRRFGFIOQWIYEL-LLVKDONJSA-N 263.345 0.306 0 40 CCAB O=C1NCCN1C(=O)NC[C@@H](c1ccco1)n1cccn1 575612592 BFIDSMNITCDBEW-JTQLQIEISA-N 289.295 0.800 0 40 CCAB CS(=O)(=O)CCCNC[C@@H](O)c1ccccc1 38047843 IFBMPBNGLFHMPL-GFCCVEGCSA-N 257.355 0.744 0 40 CCAB C[C@H](NC(=S)N1CCO[C@H](C(N)=O)C1)c1ccccc1 50255293 LDFUKCOFNPEUKP-JQWIXIFHSA-N 293.392 0.808 0 40 CCAB O=C(O)C1=C[C@@H](c2ccc(O)cc2)n2nnnc2N1 101675168 NOGAPSMMCAEBNK-VIFPVBQESA-N 259.225 0.362 0 40 CCAB O=C(Cn1cccnc1=O)N[C@H]1CCOc2ccccc21 32710137 ARZZFSZLDRMVSY-LBPRGKRZSA-N 285.303 0.883 0 40 CCAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)OCC(=O)N1CCNC1=O 102387135 VBDMCNIIAKOCIN-GARJFASQSA-N 280.324 0.908 0 40 CCAB C[C@@H]1CN(C(=O)NCCc2cnn(C)c2)CCO1 46987909 RLSNJEYPHLATOD-SNVBAGLBSA-N 252.318 0.393 0 40 CCAB O=C([C@@H]1CCOC1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 78788649 QWIAKYYSCRGSEY-UPJWGTAASA-N 268.357 0.081 0 40 CCAB O=C(O)C[C@H]1CCCN1C(=O)CN1CCCCCC1=O 42144810 OQXNGYYCBZCRGL-LLVKDONJSA-N 282.340 0.855 0 40 CCAB COC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1 22987695 BNFHRYMBWBNJOU-UHFFFAOYSA-N 290.275 0.886 0 40 CCAB O=C(O)c1ccc(C(=O)NC[C@@H]2CCCO2)c(C(=O)O)c1 4393807 HEKROQDNLWHHDR-VIFPVBQESA-N 293.275 0.992 0 40 CCAB Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(O)nc1=S 4880279 AVKSPBJBGGHUMW-BIIVOSGPSA-N 258.299 0.267 0 40 CCAB CCCCCNc1nc2c([nH]1)c(=O)[nH]c(=O)n2C 10105209 VHIZAHCJMICXPG-UHFFFAOYSA-N 251.290 0.552 0 40 CCAB C[C@@H]1CN(C(=O)c2cnc3n(c2=O)CCS3)[C@H](C)CO1 47643091 YWJINVSGHNSIPC-RKDXNWHRSA-N 295.364 0.598 0 40 CCAB COC[C@@H](C)NS(=O)(=O)CCn1cnc2ccccc21 24701166 VBDZEKZDNITJBT-LLVKDONJSA-N 297.380 0.991 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C(=O)N1CCNCC1)[C@H](O)C2 103697835 UHJMLYDSMGHPOM-WDMOLILDSA-N 252.358 0.605 0 40 CCAB CC[C@H](C)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O 44868905 BKYNROAVAQGXII-UWVGGRQHSA-N 262.375 0.715 0 40 CCAB C[C@H](O)CNC(=O)NCCOc1ccc2c(c1)OCO2 44948523 XWXHDBCIWSNZOC-VIFPVBQESA-N 282.296 0.474 0 40 CCAB COCCn1nc(C(=O)N[C@@H](C)[C@@H]2CCCO2)ccc1=O 27881926 PFZCSTWTJIIPRC-JQWIXIFHSA-N 295.339 0.187 0 40 CCAB O=C(O)CN1C(=O)C(=O)N(Cc2cccc(F)c2)C1=O 2243916 IBLVGUBANPOVCS-UHFFFAOYSA-N 280.211 0.201 0 40 CCAB COC(=O)CCCN(C)C(=O)[C@H](C)NC(=O)c1ccoc1 48302266 PRTGLBOVOOJXQK-JTQLQIEISA-N 296.323 0.810 0 40 CCAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(N)=O)cc1 6028195 KCFJYYFSZHQPSR-UHFFFAOYSA-N 292.335 0.742 0 40 CCAB COC(=O)c1nnn(-c2ccc(OC)cc2)c1C(=O)OC 4315915 SOBMTRSVEPVWSI-UHFFFAOYSA-N 291.263 0.849 0 40 CCAB COc1ccccc1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21 6670324 LPXQGRLCRCZNNA-PSASIEDQSA-N 298.389 0.555 0 40 CCAB CC(C)C(=O)NCCCNC(=O)NCc1ccn(C)c1 96484971 NWPFBBYUMBJOAN-UHFFFAOYSA-N 280.372 0.987 0 40 CCAB Cn1nc(N2CCc3ccccc3C2)c(=O)n(C)c1=O 8393464 ZUPDSWRCOHAMOC-UHFFFAOYSA-N 272.308 0.042 0 40 CCAB CS(=O)(=O)Nc1cc(C(=O)Nc2nnc[nH]2)ccc1F 69528451 RISRFTFBZPUVGY-UHFFFAOYSA-N 299.287 0.568 0 40 CCAB Cn1cc([C@@H]2CCCN2CCCNS(C)(=O)=O)cn1 69698067 OHZNJLCRANEMJA-LBPRGKRZSA-N 286.401 0.496 0 40 CCAB O=C(c1ccoc1)N1CCN([C@@H]2CCC[C@H]2O)CC1 72269142 JWODAVPFBABCBL-CHWSQXEVSA-N 264.325 0.951 0 40 CCAB COC(=O)[C@@H]1C[C@@H](OC)CN1Cc1ccccn1 95397894 UJADHKBEAAECOW-NEPJUHHUSA-N 250.298 0.844 0 40 CCAB Cc1ccc(C(=O)N2CCOC[C@H]2C(=O)O)n1C 88373475 RNOIVMOUSUAXTN-JTQLQIEISA-N 252.270 0.259 0 40 CCAB COCCN1CCC(NC(=O)c2cccn(C)c2=O)CC1 85467879 GCSVKKGCZHKYGT-UHFFFAOYSA-N 293.367 0.226 0 40 CCAB Cc1nc(NC2(CCO)CCC2)nc(N(C)C)n1 95943714 AUEXFUVCCSODTO-UHFFFAOYSA-N 251.334 0.963 0 40 CCAB Cc1nc(C2(NC(=O)c3ccc(=O)n(C)c3)CCC2)no1 95949672 DCZDSTXOOIFWAW-UHFFFAOYSA-N 288.307 0.886 0 40 CCAB O=C1NC[C@H](C(=O)NCc2ccccc2Cn2cccn2)N1 89813938 DFTNQRCBVQNSMT-CYBMUJFWSA-N 299.334 0.229 0 40 CCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC=O 217400108 ZGOBEBJMPZUAIB-VIFPVBQESA-N 257.315 0.428 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)CCc2ccccc2)CCO1 72379483 OJFIHNFJGZZXPX-INIZCTEOSA-N 290.363 0.983 0 40 CCAB CCOc1cc(NC[C@](C)(O)c2cnn(C)c2)ncn1 125390227 PCVLAEKEMAALIZ-ZDUSSCGKSA-N 277.328 0.928 0 40 CCAB NC[C@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccccc1 217977256 NFZQQIGVRFLBCB-GXSJLCMTSA-N 255.295 0.262 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(CO)CO 218026740 QEFFNTGEHBHPQQ-RYUDHWBXSA-N 270.350 0.558 0 40 CCAB COc1cc(C[C@@H](NC(C)=O)C(=O)O)ccc1O 39268171 UKDKTHYZLXZOSS-SECBINFHSA-N 253.254 0.533 0 40 CCAB endogenous,in-man CCN1CN(C(=O)c2cccc(OC)c2OC)CC1=O 190513846 QYHFALVMFRBDCS-UHFFFAOYSA-N 278.308 0.966 0 40 CCAB Cc1nc(Br)sc1S(N)(=O)=O 225767433 QTDILKMDQPEABW-UHFFFAOYSA-N 257.134 0.861 0 40 CCAB CN(C(=O)N[C@]1(C(=O)O)CCOC1)C1CCCC1 85861864 WQDANKDLBUWYHV-GFCCVEGCSA-N 256.302 0.814 0 40 CCAB O=C1Nc2ccccc2[C@H]1[C@H]1CCN(C(=O)CO)C1 96087200 SDXGQZKAKWNDQO-TVQRCGJNSA-N 260.293 0.563 0 40 CCAB CCn1nc(C)c(NC(=O)COCC(=O)O)c1C 96509657 KIRFUMSSEZNSJU-UHFFFAOYSA-N 255.274 0.560 0 40 CCAB Cn1cc(N2CC[C@@]3(CCN(c4ncccn4)C3)C2=O)cn1 96050534 GWPOHVHULANFEW-OAHLLOKOSA-N 298.350 0.844 0 40 CCAB CN1CCN(C(=O)[C@H]2C[C@]23C(=O)N(C)c2ccccc23)CC1 96243435 ZQPSFPPUPJAMER-CXAGYDPISA-N 299.374 0.695 0 40 CCAB CNC(=O)[C@H]1CN(C(C)=O)CCN1Cc1ccccc1F 257210708 BVUSCTRQWUMTSF-CQSZACIVSA-N 293.342 0.604 0 40 CCAB Cc1ccsc1C(=O)N1CCN(C)C[C@H](C(N)=O)C1 257206391 BDEMGRXDEOZVFK-JTQLQIEISA-N 281.381 0.546 0 40 CCAB CC(=O)NCc1cnc([C@@H]2CCN(c3ncccn3)C2)[nH]1 257320005 VUYIKNGVZCRTRY-LLVKDONJSA-N 286.339 0.830 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)c2n[nH]c3ccccc23)C1 257232774 GMIQTJORMXWXPK-HNNXBMFYSA-N 288.351 0.702 0 40 CCAB COC[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O 252515187 HUWOEIJRDUXSEU-UPJWGTAASA-N 299.348 0.270 0 40 CCAB CN1C[C@@H](NC(=O)CC(C)(C)CC(=O)O)CCC1=O 84063759 ONPVXEQHNIRAQN-VIFPVBQESA-N 270.329 0.614 0 40 CCAB CC(C)[C@H]1C(=O)NCCN1C(=O)c1cnsn1 96404914 UDWCCDDTVCMKFP-QMMMGPOBSA-N 254.315 0.135 0 40 CCAB C[C@@]1(NCCCCCC(=O)O)CCS(=O)(=O)C1 5677695 VIWPJRHTEBAJMD-LLVKDONJSA-N 263.359 0.798 0 40 CCAB Cc1cc(S(=O)(=O)N(CCO)CCO)ccc1F 16700514 UIBIAWUZXUGEIZ-UHFFFAOYSA-N 277.317 0.109 0 40 CCAB CN(Cc1n[nH]c2c1CCCC2)C(=O)[C@@H]1CCNC1 19746218 FSLVSDGFTNCDIR-SNVBAGLBSA-N 262.357 0.856 0 40 CCAB COCCNC(=O)c1ccc2c(c1)NC(=O)CN2C 6920050 GOTADTCAHACUFY-UHFFFAOYSA-N 263.297 0.451 0 40 CCAB COc1cccc(C(=O)OCC(=O)N2CCCC2=O)c1O 20883281 VNGXAAHNQSZMKP-UHFFFAOYSA-N 293.275 0.707 0 40 CCAB C[C@H](C(=O)NCC(F)(F)F)N1CC[C@@H](CO)C1 108123951 DQPCYQOGXPFDFG-HTQZYQBOSA-N 254.252 0.368 0 40 CCAB CCONC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 9114127 XGEKDLJTDFXXHK-UHFFFAOYSA-N 272.326 0.618 0 40 CCAB CN(C)C(=O)CNS(=O)(=O)c1ccc(F)cc1F 9256263 GHFNGAVLFYRVRG-UHFFFAOYSA-N 278.280 0.331 0 40 CCAB CN(C)C(=O)CNC(=O)c1cc(Cl)c2c(c1)OCCO2 24378218 QETUWGDGNDXEPC-UHFFFAOYSA-N 298.726 0.929 0 40 CCAB COCc1cccc(CNC(=O)[C@H]2C[C@@H](O)CN2)c1 38011004 DDHBGFATWPTVMP-CHWSQXEVSA-N 264.325 0.172 0 40 CCAB Cc1ccc(O[C@H]2CCN(C(=O)N3CCNC3=O)C2)nc1 238875075 NVKGJILGTUCPOY-NSHDSACASA-N 290.323 0.988 0 40 CCAB CN1C[C@H]2CN(C(=O)c3ccncc3)CC[C@@H]2OCC1=O 2037984339 XYVYOPFYNFUFCM-STQMWFEESA-N 289.335 0.401 0 40 CCAB CN1CCO[C@H]2CN(C(=O)c3ccncc3F)C[C@H]21 96246441 RIRZWANUMQROMX-NEPJUHHUSA-N 265.288 0.376 0 40 CCAB CCc1cc(CNC(=O)CNC[C@@H]2CCCO2)on1 195543449 NJSMYJKZEPCDNH-NSHDSACASA-N 267.329 0.622 0 40 CCAB C[C@@H](NC(=O)C(=O)NN1CCN(C)CC1)c1ccccc1 38681197 PDXRNXNLLYISAU-GFCCVEGCSA-N 290.367 0.142 0 40 CCAB CCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 180649 SHNSJUFFDZMWOE-UHFFFAOYSA-N 277.328 0.434 0 40 CCAB O=C(NCc1ccc(Cl)cc1)[C@H]1C[C@@H](O)CN1 20434594 SOAOZKVUBORQOZ-GHMZBOCLSA-N 254.717 0.679 0 40 CCAB CC(C)C(=O)NCCN1CCN(C(=O)C(C)C)CC1 20468327 OLCBVKJFGQREIK-UHFFFAOYSA-N 269.389 0.559 0 40 CCAB CC(C)[C@H](N)C(=O)NC[C@H]1COc2ccccc2O1 40810248 RUBNVWRQOLAUHX-GWCFXTLKSA-N 264.325 0.926 0 40 CCAB CCc1ccccc1OCC(=O)N1CCNC(=O)C1 46867379 LVKHIDBZHFBFGS-UHFFFAOYSA-N 262.309 0.586 0 40 CCAB COC(=O)c1ccc(CCN2CCC[C@H]2C(N)=O)cc1 79073173 UGHKWXZLDSXMNN-ZDUSSCGKSA-N 276.336 0.965 0 40 CCAB CC1(C)N=C(N)N=C(N)N1c1ccc(S(C)(=O)=O)cc1 1842836 MEVVNEHVNWBNIC-UHFFFAOYSA-N 295.368 0.276 0 40 CCAB NC(=O)CN1CCN(C(=O)CCc2ccccc2F)CC1 54482246 HOJJZEMFOYDPTF-UHFFFAOYSA-N 293.342 0.388 0 40 CCAB O=C(CCn1cncn1)NCc1ccc2c(c1)OCCO2 23703356 MIPLQSMYKXJNCC-UHFFFAOYSA-N 288.307 0.756 0 40 CCAB COC[C@@H](C)NC(=O)c1ccc(NS(C)(=O)=O)cc1 27473399 PUGLYGBOZRJBLD-SECBINFHSA-N 286.353 0.823 0 40 CCAB CS(=O)(=O)[C@H]1CCC[C@H](NCCn2ccnc2)C1 94635457 QGCGIEHBAACCMW-RYUDHWBXSA-N 271.386 0.829 0 40 CCAB COC[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)COC 118333001 GVTGUOINIMHIRT-QEBMPYFUSA-N 260.286 0.699 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)NC2CCCC2)n(C)c1 27065102 DVCGZGFKBJLFSR-UHFFFAOYSA-N 285.369 0.606 0 40 CCAB COc1ccc(OCCNC(=O)c2nccnc2N)cc1 10225175 PFEUVDHGBSBPGD-UHFFFAOYSA-N 288.307 0.876 0 40 CCAB Cc1[nH]ncc1S(=O)(=O)N(C)Cc1cnn(C)c1 37839984 NCLXRILZLUFRJN-UHFFFAOYSA-N 269.330 0.272 0 40 CCAB COC(=O)CCc1c(C)nn(-c2nnc(C)c(O)n2)c1C 27825366 KCICGAFJAFWDAW-UHFFFAOYSA-N 291.311 0.794 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)OCc1nc(N)nc(N)n1 12870621 SOYFMLUCGDTNEY-MRVPVSSYSA-N 289.295 0.547 0 40 CCAB CCC12CN3CC(CC)(CN(C1)C3(C)C(=O)O)C2O 19331111 AVWGHYWCAATDJE-UHFFFAOYSA-N 268.357 0.586 0 40 CCAB COC[C@H](NC(=O)CCCn1cncn1)C(C)C 72295799 QZMHEEGCOCWKMG-NSHDSACASA-N 254.334 0.846 0 40 CCAB CCO[C@@H](C(=O)N(C)CC(N)=O)c1ccccc1 49248388 LCRLNKYAQBKXQZ-GFCCVEGCSA-N 250.298 0.708 0 40 CCAB CC(C)OC[C@H](O)CN1CCN(Cc2cccnc2)CC1 71283764 HXVCSJUWJYCIIZ-MRXNPFEDSA-N 293.411 0.985 0 40 CCAB COCCNC(=O)c1ccccc1NC(=O)COC 27408524 KOCCUKAJJTZIMW-UHFFFAOYSA-N 266.297 0.648 0 40 CCAB NC(=O)[C@@H](OC(=O)c1nccnc1N)c1ccc(F)cc1 14060368 JQVDQOUNIYKYAP-JTQLQIEISA-N 290.254 0.581 0 40 CCAB CN(C(=O)Cn1cnc2c(cnn2C)c1=O)c1ccccc1 14206000 GZSDERNGASNFLU-UHFFFAOYSA-N 297.318 0.793 0 40 CCAB COCCCNC(=O)N1CCC[C@@H](c2nncn2C)C1 69351440 HZMDTUGTSXSBKB-LLVKDONJSA-N 281.360 0.741 0 40 CCAB Cc1cnn([C@H](C)[C@@H](C)N[C@@H](C)C(=O)N2CCOCC2)c1 69489287 DMWLJFGBDHAPBA-HZSPNIEDSA-N 294.399 0.978 0 40 CCAB C[C@H](O)CN1CCN([C@H](C)C(=O)NCC(F)(F)F)CC1 71877443 WSXJPYPTBQDLBJ-VHSXEESVSA-N 297.321 0.052 0 40 CCAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NC[C@@H](C)O 97230527 GJFLSRWUYNQYLW-IUODEOHRSA-N 292.379 0.867 0 40 CCAB CCCN(CC(=O)NC)S(=O)(=O)CCCCOC 95945095 UIQRXWKBDKOZBN-UHFFFAOYSA-N 280.390 0.201 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)NCc2cnn(C)c2)C1 95954676 SNLUTTQXXGPOPQ-GFCCVEGCSA-N 279.344 0.230 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H](C(N)=O)C1 89505770 XIZATOVASVWMTN-LBPRGKRZSA-N 292.383 0.693 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(CN)CN 218397660 SLCOTDBYPMEJOA-WDEREUQCSA-N 272.345 0.240 0 40 CCAB O=C(NCCO)[C@H]1CN(c2ccccc2)CCO1 72382140 GBVHNIXXWGIQFS-GFCCVEGCSA-N 250.298 0.000 0 40 CCAB COC(=O)[C@@H]1CCCCC[C@H]1N[C@@H]1CCN(C)C1=O 195568787 SOKVCMFCGARFLR-IJLUTSLNSA-N 268.357 0.929 0 40 CCAB CO[C@@H](CNC(=O)Cn1cnnn1)c1cccc(Cl)c1 81324729 OIYWTPMENAAHMS-NSHDSACASA-N 295.730 0.830 0 40 CCAB CC(C)(C)CNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 222559619 XDODNIQZFBJEBQ-JTQLQIEISA-N 276.402 0.820 0 40 CCAB NC(=O)N1CC[C@]2(CCN(c3cccnc3)C2=O)C1 96159534 BPSPQSASMBUDJP-ZDUSSCGKSA-N 260.297 0.589 0 40 CCAB C[C@@H](CS(C)(=O)=O)NC(=O)N[C@@H]1C=CCCC1 96462942 PEDXPXKAPSLABE-VHSXEESVSA-N 260.359 0.827 0 40 CCAB CCCn1cc(CN2CCO[C@@](C)(C(N)=O)C2)cn1 257253273 JYFLIDQZCGOPCR-CYBMUJFWSA-N 266.345 0.369 0 40 CCAB Cc1noc2ncnc(N3CC[C@@H]4OCC(=O)N[C@@H]4C3)c12 253394632 AKMZWQXMPUDNOY-BDAKNGLRSA-N 289.295 0.020 0 40 CCAB CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1cncc(C)c1 585287763 FHQOWQUXWAHHRB-MCIONIFRSA-N 294.351 0.220 0 40 CCAB COc1ccc(Cl)cc1C(=O)N[C@H]1CNC(=O)C1 70640587 BDZYZHSAVHMAEW-MRVPVSSYSA-N 268.700 0.967 0 40 CCAB CNC(=O)NCCS(=O)(=O)NCc1ccc(F)cc1 47706065 ONRHJZUNAPOSKC-UHFFFAOYSA-N 289.332 0.174 0 40 CCAB C[C@H](CCc1ccccc1)N1CCN(S(N)(=O)=O)CC1 48658751 FJZIOSQJFRFAEU-CYBMUJFWSA-N 297.424 0.829 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)C1=NO[C@H](c2ccccc2)C1 52986298 SQHULMYTELSLQR-STQMWFEESA-N 287.319 0.980 0 40 CCAB O=C([C@@H]1COCCN1)N1CCN(c2ccccc2F)CC1 88370052 JJFNNKXIEHXNLN-ZDUSSCGKSA-N 293.342 0.463 0 40 CCAB O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)o2)N1 88982 HGERUGFZJKAXOY-VQHVLOKHSA-N 263.253 0.297 0 40 CCAB CNC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 19946193 NPQZBPMZHXSIIC-UHFFFAOYSA-N 256.327 0.507 0 40 CCAB CC1(C)C[C@@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@](O)(CO)[C@]23C1 225145438 JKCIUIFXYRQALX-XTBZUSCZSA-N 296.319 0.330 0 40 CCAB biogenic,in-vitro CN(C)[C@H](CNC(=O)C(=O)NC1CC1)c1ccsc1 8863720 XDFMRFDZTZORBX-LLVKDONJSA-N 281.381 0.746 0 40 CCAB COc1nn(C)cc1C(=O)N[C@H]1CCn2nccc2C1 244983728 IOXKUDHCCZXYNL-VIFPVBQESA-N 275.312 0.370 0 40 CCAB CNC(=O)CNC(=O)c1ccc(Br)cc1 10213110 MNJQQKYBWVSHBV-UHFFFAOYSA-N 271.114 0.925 0 40 CCAB CCS(=O)(=O)N1CCC(NC(=O)C2CCC2)CC1 32907610 AUTMNKAZYVSMGV-UHFFFAOYSA-N 274.386 0.717 0 40 CCAB CCOC(=O)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 100131548 SFFQYGDIFWFUAF-ZSBIGDGJSA-N 273.288 0.981 0 40 CCAB in-vitro CO[C@H](C(=O)N1CCO[C@@H](C(=O)O)C1)c1ccccc1 50437340 AUEDCAPYVIZTSM-NEPJUHHUSA-N 279.292 0.686 0 40 CCAB COc1ccc([C@@H]2C=C(C(=O)O)Nc3ncnn32)cc1O 101446794 KMFMTNRRUITDLN-VIFPVBQESA-N 288.263 0.976 0 40 CCAB CC1(C)O[C@@H]2O[C@@H](CO)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 3851422 POORJMIIHXHXAV-CHHOWFRJSA-N 260.286 0.375 0 40 CCAB Cn1ccs/c1=N\C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 23685001 HMKVTSIFQKQICI-CUMZJSFMSA-N 297.405 0.968 0 40 CCAB CN(C)S(=O)(=O)CCCn1cc(Br)cn1 105394143 RGUWQVULRNXRKF-UHFFFAOYSA-N 296.190 0.927 0 40 CCAB CCOCC(=O)N1CC[C@]2(CCC[C@@H]2C(=O)NC)C1 108530929 LNFUSZLLEKEHRU-BXUZGUMPSA-N 268.357 0.788 0 40 CCAB C[C@H]1CN(S(=O)(=O)N(C)Cc2cccnc2)C[C@@H](C)O1 48251575 RADWXGCIVVQBRJ-TXEJJXNPSA-N 299.396 0.867 0 40 CCAB CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1 20134354 CANLMRPNPJSYOY-UHFFFAOYSA-N 259.283 0.448 0 40 CCAB Cn1c(SCC(=O)NC(N)=O)nnc1-c1cccs1 10709555 JLLZYOHZGNXFAW-UHFFFAOYSA-N 297.365 0.831 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 45744688 IYIHQQAQGLXZAS-UHFFFAOYSA-N 296.270 0.811 0 40 CCAB COc1ccc(S(=O)(=O)CCC(=O)O)cc1OC 11895942 KRBIPGZIRGLRBB-UHFFFAOYSA-N 274.294 0.952 0 40 CCAB in-vitro CCCCN(CC(N)=O)S(=O)(=O)c1ccccc1 3440553 FMAVSEVOBMAMAW-UHFFFAOYSA-N 270.354 0.963 0 40 CCAB Cc1cc(C)n(C[C@H](C)CNC(=O)[C@@H]2CC(=O)N(C)C2)n1 48410131 YIBOYMTYGPNUGQ-ZWNOBZJWSA-N 292.383 0.731 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1 3886452 YDYGDLFTYNVSOS-PSASIEDQSA-N 289.284 0.034 0 40 CCAB in-vitro CCNC(=O)NC(=O)Cn1cnc2ccccc2c1=O 6086830 WHUPPQIOZSNCNG-UHFFFAOYSA-N 274.280 0.242 0 40 CCAB CCOc1ncccc1C(=O)NCC(=O)Nc1cn[nH]c1 65310504 OANVEIFJBOPSLZ-UHFFFAOYSA-N 289.295 0.572 0 40 CCAB NC(=O)Cn1nnc(-c2ccc(Br)cc2)n1 5255671 MLQZHHICUBKALY-UHFFFAOYSA-N 282.101 0.588 0 40 CCAB C[C@H](C(N)=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 14093786 MUYKUYXVFWZVDH-MRVPVSSYSA-N 260.297 0.229 0 40 CCAB O=C(CN1CCC[C@@H]1CO)NC(=O)NCc1cccs1 65586348 XALKGGJCPSETAB-SNVBAGLBSA-N 297.380 0.531 0 40 CCAB CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1C 4811596 OCWRIZLQAKGMPN-CBRVECNMSA-N 286.324 0.705 0 40 CCAB Cc1ccc(C)c(NC(=O)COC(=O)CNC(N)=O)c1 8192843 JRPIHQYIHHPWST-UHFFFAOYSA-N 279.296 0.453 0 40 CCAB O=C(O)CCNC1CCN(C[C@H]2CCCO2)CC1 69592398 FWKQVPXQHAVUFN-GFCCVEGCSA-N 256.346 0.694 0 40 CCAB CCOCCN1CCN(Cc2nnc(CC)o2)CC1 69627416 GNTVACBYPLUIDQ-UHFFFAOYSA-N 268.361 0.786 0 40 CCAB CC(C)c1nc2n(n1)C[C@H](N[C@@H]1CCOC1=O)CC2 69901039 KVFHBWLOBJGGQR-NXEZZACHSA-N 264.329 0.621 0 40 CCAB CN(c1cc(N(C)[C@@H]2CCOC2)ncn1)[C@@H]1CCOC1 95946008 ZJDGKEAEOUYBJZ-VXGBXAGGSA-N 278.356 0.927 0 40 CCAB COC(=O)[C@H]1CN(CCN2CCCCC2)C[C@@H](C)O1 89496904 YRJYCGSDMWQMIM-CHWSQXEVSA-N 270.373 0.735 0 40 CCAB Cn1cc(S(=O)(=O)N2CCC[C@H]2Cn2ccnc2)cn1 76050168 IXCFIXVIRMHQNQ-NSHDSACASA-N 295.368 0.470 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1cc[nH]n1 66052061 LETMCLDYOQUNCE-UHFFFAOYSA-N 285.263 0.052 0 40 CCAB CCC[C@@H]1NC(N[N+](=O)[O-])=NC(C)=C1C(=O)OCC 408732797 ZEJXJNXCCDXCJJ-QMMMGPOBSA-N 270.289 0.733 0 40 CCAB O=C(CNS(=O)(=O)c1ccccc1)NC1CC1 36105183 DGPPEVDUWLPASS-UHFFFAOYSA-N 254.311 0.244 0 40 CCAB Cc1ccn2cc(C(=O)NCCN3CCOCC3)nc2c1 20081925 UUZMGPHPJLBZIU-UHFFFAOYSA-N 288.351 0.705 0 40 CCAB COc1ccc(NC(=O)C[C@@H](NCCN)C(=O)O)cc1 39715043 PEZKUALFVLADAM-LLVKDONJSA-N 281.312 0.025 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCO[C@@H](C)C1 36075943 XLLMJBFHAZTBAO-ZETCQYMHSA-N 259.331 0.436 0 40 CCAB COCC(=O)N1CCO[C@H](c2ccc(N(C)C)cn2)C1 72380986 DTLPNBSYGYRHJR-ZDUSSCGKSA-N 279.340 0.694 0 40 CCAB CCS(=O)(=O)C1(CN2CCCC2)CCNCC1 217930674 QQHSVBITKWUEAD-UHFFFAOYSA-N 260.403 0.639 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)NCc1ccco1 193549886 JCZQWHZPHNDAGA-UHFFFAOYSA-N 260.315 0.177 0 40 CCAB O=C1CC[C@H]2[C@H](CCN2S(=O)(=O)Cc2ccccc2)N1 96064657 NBNLGXNFIKIRBR-STQMWFEESA-N 294.376 0.869 0 40 CCAB C[C@H]1CC[C@@H](C)N1[C@@H](C)C(=O)NCCNC(=O)N(C)C 97236236 BNNLSLGYAYYWCQ-TUAOUCFPSA-N 284.404 0.635 0 40 CCAB O=C(c1cnc(C2CC2)nc1)N1C[C@H](O)[C@]2(CCCO2)C1 257220569 DLGDBOUCKDNHEA-WFASDCNBSA-N 289.335 0.720 0 40 CCAB O=C(CN1CCN(C[C@H](O)C2CC2)CC1)NC1CCCC1 85436829 AVWPCTIRHIEFGF-HNNXBMFYSA-N 295.427 0.434 0 40 CCAB O=C(NCCn1ccnc1-c1cnccn1)[C@@H]1CCOC1 575607089 XGVPCMUYULEDHM-LLVKDONJSA-N 287.323 0.493 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(C(=O)c2c[nH]nc2C)C1 585275506 FLSXCMCSVRXLKU-CQSZACIVSA-N 294.355 0.211 0 40 CCAB Cc1nc(CN2CCN(CCN3CCCC3=O)CC2)no1 95959687 ZIXWCLRPVLCRCA-UHFFFAOYSA-N 293.371 0.118 0 40 CCAB CC(=O)OCc1cnc(C)c2oc(=O)c(C(N)=O)cc12 256564 VKVQVGFXDJJXSE-UHFFFAOYSA-N 276.248 0.658 0 40 CCAB Cc1csc(C(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)c1 85469382 WTOMKOQTOPRPEB-LPEHRKFASA-N 255.339 0.918 0 40 CCAB COc1cccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1 4504412 MKBKGRAVFMDFLO-LLVKDONJSA-N 283.349 0.954 0 40 CCAB CCn1c(SCC(N)=O)nc2c(c1=O)SCC2 9560253 HNYSBDIEHJFWME-UHFFFAOYSA-N 271.367 0.489 0 40 CCAB CCOC(=O)c1c[nH]nc1S(=O)(=O)Nc1ccccn1 37490541 OMZDLDLUOSMVIZ-UHFFFAOYSA-N 296.308 0.782 0 40 CCAB CN(C)c1cccc(C(=O)N[C@@H]2CCC(=O)NC2=O)c1 82261691 OUWQYBUHTQUQAS-LLVKDONJSA-N 275.308 0.288 0 40 CCAB CC(=O)Nc1ccc(NC(=O)CCn2cnnn2)cc1 4722170 PWTUTBGUUCMZPK-UHFFFAOYSA-N 274.284 0.660 0 40 CCAB Cc1csc(NC(=O)Cn2nc(C)ccc2=O)n1 44394636 HTPKQBKRGBIMFO-UHFFFAOYSA-N 264.310 0.955 0 40 CCAB Nc1nccnc1C(=O)NC[C@@H](O)c1ccc(F)cc1F 31306143 QFSNFHIYJQEZCM-SNVBAGLBSA-N 294.261 0.800 0 40 CCAB CN(CCCNC(=O)c1ccncc1)S(C)(=O)=O 40515440 HYZWXJUEKJVSFX-UHFFFAOYSA-N 271.342 0.093 0 40 CCAB CON(C)C(=O)[C@@H]1CCCN(c2cnccn2)C1 32778278 VRTDSZREPSTRDP-SNVBAGLBSA-N 250.302 0.713 0 40 CCAB O=C(O)c1csc(S(=O)(=O)N2CCOCC2)c1 21512524 FIUDTWUJEOHTDQ-UHFFFAOYSA-N 277.323 0.467 0 40 CCAB in-vitro Cn1nnnc1SCC(=O)NCCc1ccc(F)cc1 4807428 HONGHWAMOJPHTK-UHFFFAOYSA-N 295.343 0.800 0 40 CCAB Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(=O)n2C)cc1 6270178 YQIGWSGWUOBFHZ-UHFFFAOYSA-N 295.320 0.183 0 40 CCAB C[C@H](NC(=O)[C@@H](C)N(C)CC(N)=O)c1ccccc1 47629075 YLPUYWGXKFRJAB-WDEREUQCSA-N 263.341 0.669 0 40 CCAB CC[C@@H]1CN(CCN2CCCC2=O)CCN1C[C@H](C)O 106906847 XPGQKDSZUIIXTE-UONOGXRCSA-N 283.416 0.386 0 40 CCAB Cc1cc(NCC(=O)NC2CC2)ccc1-n1cnnn1 12545739 IKTPSJTWIXEHQD-UHFFFAOYSA-N 272.312 0.661 0 40 CCAB CNC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)no1 61986098 UMRCQRIIDCDSKC-SECBINFHSA-N 253.302 0.874 0 40 CCAB CCc1noc(C)c1C(=O)OCC(=O)N1CCNC1=O 21512496 KJVKMQCBZHPJEA-UHFFFAOYSA-N 281.268 0.254 0 40 CCAB Nc1nc2ncc(C(=O)c3ccccc3O)cc2c(=O)[nH]1 44978502 JSFSPELSOHBQPQ-UHFFFAOYSA-N 282.259 0.837 0 40 CCAB CC(C)[C@@H](CO)NC(=O)c1cc(F)ccc1-n1cnnn1 20722070 BQEODCCNKPTFOK-LLVKDONJSA-N 293.302 0.548 0 40 CCAB CC(C)Nc1nc(N2CCOCC2)nc2c1CCNCC2 101918651 CCLIMTWNUGTYSL-UHFFFAOYSA-N 291.399 0.822 0 40 CCAB COC(=O)[C@]12CN3C[C@](C)(C1)C(=O)[C@](C)(C3)C2=O 104237912 TZURNYPYPFEWOT-AVGNSLFASA-N 251.282 0.030 0 40 CCAB Cc1nn(C)c(C)c1/C=C/C(=O)N[C@H]1CCS(=O)(=O)C1 48420995 OWUHSUUGKQXLRF-ZWNMCFTASA-N 297.380 0.353 0 40 CCAB CN(CC(=O)N1CCSCC1)c1ncnc2nc[nH]c12 48791199 VWYMYWNSQVOATJ-UHFFFAOYSA-N 292.368 0.365 0 40 CCAB CN1CCN([C@H](CC(=O)Nc2cccnc2)C(=O)O)CC1 22593039 DTVOBTRFVFTMMJ-GFCCVEGCSA-N 292.339 0.111 0 40 CCAB N[C@H]1CCN(S(=O)(=O)c2cccc3cnccc23)C1 39325681 UPQYXCQOFBBQBS-NSHDSACASA-N 277.349 0.957 0 40 CCAB CCNC(=O)NC(=O)CN1CCC[C@@H](c2ncc[nH]2)C1 97010892 JCOZDAGNBFDPPV-SNVBAGLBSA-N 279.344 0.435 0 40 CCAB O=C(Cc1ccc(-n2cccn2)cc1)NCc1cn[nH]n1 97011225 AFTUCSAPRDLJOB-UHFFFAOYSA-N 282.307 0.849 0 40 CCAB CN(CC(N)=O)C(=O)COCc1ccccc1Cl 65500175 GAULMZOVKLVZJB-UHFFFAOYSA-N 270.716 0.800 0 40 CCAB CCOC1CCN(C(=O)CCn2ccnn2)CC1 65729116 CLBLNXOTVDUDPL-UHFFFAOYSA-N 252.318 0.696 0 40 CCAB CCCNC(=O)C(=O)NCCc1ccc(OC)cc1 4703035 URWCKWIPJMPJTI-UHFFFAOYSA-N 264.325 0.880 0 40 CCAB CC[C@@H](C)NC(=O)CN1C[C@H](C(N)=O)Oc2ccccc21 9336416 RZIBFVARLRSQMH-ZWNOBZJWSA-N 291.351 0.654 0 40 CCAB NC(=O)[C@H]1C[C@@H](O)CN1c1ccc([N+](=O)[O-])cc1 5700046 LJIUVQXRTJGBRT-NXEZZACHSA-N 251.242 0.020 0 40 CCAB CCOC(=O)c1c(C)oc2ncn(CC(=O)OC)c(=O)c12 7552655 SENLHLAQKLWFHL-UHFFFAOYSA-N 294.263 0.648 0 40 CCAB O=C1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)CCN1 8133526 UNFPMLWITMTYRR-DUXPYHPUSA-N 274.276 0.387 0 40 CCAB Cc1occc1CN(C)CCCN1C(=O)CNC1=O 71824807 QTFGVGJYKIVYRQ-UHFFFAOYSA-N 265.313 0.962 0 40 CCAB Cc1ccc(N2CCC[C@@H](NCCS(C)(=O)=O)C2)nn1 69921174 FUZBJBZFPDLFRH-GFCCVEGCSA-N 298.412 0.388 0 40 CCAB NC(=O)CN(C1CCCC1)S(=O)(=O)c1cccnc1 72002528 JRHYPHQLNXPTBX-UHFFFAOYSA-N 283.353 0.500 0 40 CCAB COC(=O)[C@@H](NCc1cc(=O)n2nccc2[nH]1)C(C)(C)C 95413961 JEJKAWLRRSESEL-GFCCVEGCSA-N 292.339 0.700 0 40 CCAB CCC[C@@](C)(NC(=O)COC[C@H]1CCCO1)C(=O)O 95424453 SVQMEFRJZBJMSW-ZWNOBZJWSA-N 273.329 0.942 0 40 CCAB CC[C@@H](O)CN1CCC[C@H](N(C)S(C)(=O)=O)C1 75768204 WPLVNLLGTIVAQS-WDEREUQCSA-N 264.391 0.113 0 40 CCAB Cc1ccc([C@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)o1 38671242 NWVXMUVVXVADEF-MRVPVSSYSA-N 276.252 0.200 0 40 CCAB COC(=O)c1cc(C)nc(N2CCC(O)CC2)n1 72220967 NYKPYTBPUSDNPF-UHFFFAOYSA-N 251.286 0.533 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1Cc1ccccc1 35419672 ZXGNECSWSPLTJY-LMOYCYGVSA-N 285.299 0.488 0 40 CCAB CCCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@@H](C)C(=O)OC 32641306 GBKGIDYJKWQGTM-UWVGGRQHSA-N 291.369 0.364 0 40 CCAB COc1ccc(-n2nnc(C(=O)NC3CC3)n2)cc1 75163494 OPRUBQNTEMBTIR-UHFFFAOYSA-N 259.269 0.563 0 40 CCAB COc1cncc(C(=O)N2CCOC[C@]23CCOC3)n1 328707594 LXLJGFWXDLDXIY-CYBMUJFWSA-N 279.296 0.117 0 40 CCAB Cn1ccc(C(=O)NCC(=O)N2CCCCC2)n1 226746306 DYEYCDOAUZJURB-UHFFFAOYSA-N 250.302 0.162 0 40 CCAB O=C([C@@H](c1ccccc1)n1cnnn1)N1CCSCC1 80329845 ZDKMGCDOLWPNBM-GFCCVEGCSA-N 289.364 0.838 0 40 CCAB Cc1cnc(N2C[C@H]3OCC(=O)N(CC(C)C)[C@@H]3C2)nc1 96246287 OBNINNGVMHPINV-CHWSQXEVSA-N 290.367 0.857 0 40 CCAB CN(C)[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21 97953428 CQGBLMJZVLOWJM-ZNMIVQPWSA-N 278.400 0.961 0 40 CCAB COc1ccc(S(=O)(=O)NC[C@H]2CO2)cc1OC 95096925 FXXCIWJYCLQXNE-QMMMGPOBSA-N 273.310 0.381 0 40 CCAB O=C1C[C@H]2CC[C@@H](CN1)N2CC(=O)NCc1ccccc1 247847260 FCPNMXRICXUWHU-KGLIPLIRSA-N 287.363 0.656 0 40 CCAB CN1CCN(Cc2ccccn2)C[C@@H](C(=O)N(C)C)C1 257255536 KHVXDOLFLVZYSA-ZDUSSCGKSA-N 276.384 0.533 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)s1 616567889 SCJQDXLTIMXHSV-UHFFFAOYSA-N 278.311 0.199 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncc(Cl)cn3)C[C@@H]2C1=O 866164706 WSZXANLJEDYBDM-OCAPTIKFSA-N 266.688 0.181 0 40 CCAB COc1cc(C(=O)NS(C)(=O)=O)cc2c1OCCO2 65437050 QDUFIZTWERDUQE-UHFFFAOYSA-N 287.293 0.156 0 40 CCAB O=C(NCc1cc[nH]n1)NC1CCN(C2CC2)CC1 48237414 SAGIHRHBPSCFFO-UHFFFAOYSA-N 263.345 0.836 0 40 CCAB C[C@H](Cn1cccn1)NCC(=O)NCC(F)(F)F 49309886 HOJKQIVLCGMCPF-MRVPVSSYSA-N 264.251 0.540 0 40 CCAB O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1NC1CCC1 1549161863 OKQQKSOJUDITCT-BFHYXJOUSA-N 278.356 0.426 0 40 CCAB CC(=O)N1CC2(CCN(C3COC3)CC2)C[C@H](O)C1(C)C 1615154227 FITYVDTURRSIJR-AWEZNQCLSA-N 296.411 0.859 0 40 CCAB CCCCN1C(=O)C(=O)[C@H](C(=O)OCC)[C@H]1C(=O)OCC 5734600 PZTDLNWYWRDZFH-ZJUUUORDSA-N 299.323 0.309 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@@H](Oc2cccnn2)C1 225457810 RRAXWFLGSLAMDJ-GFCCVEGCSA-N 292.339 0.772 0 40 CCAB Cn1cccc1C(=O)NC(=O)CSc1nncs1 9951277 JJUVKRSUDVLDON-UHFFFAOYSA-N 282.350 0.925 0 40 CCAB Cc1nnc(N2CCO[C@H](C(=O)N3CCCC3)C2)s1 1889096408 XZXMLWHDTBERTK-JTQLQIEISA-N 282.369 0.674 0 40 CCAB Cn1c(=O)c2nc(-c3ccccc3F)[nH]c2n(C)c1=O 6188073 VXOYGUZWGONGNM-UHFFFAOYSA-N 274.255 0.766 0 40 CCAB CN(CCOc1ccccc1)Cc1nc(N)nc(N)n1 32751344 BIISEDZPXXECAG-UHFFFAOYSA-N 274.328 0.547 0 40 CCAB CCN1CC[C@@]2(CCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1=O 1565544930 VEYYDGBIEHPGOL-LMOYCYGVSA-N 292.379 0.740 0 40 CCAB COC(=O)NCC1(N2CCOCC2)CCSCC1 1775975740 NADHNMIYVZSOIW-UHFFFAOYSA-N 274.386 0.940 0 40 CCAB CC(=O)N[C@H](Cc1ccc(O)c(F)c1F)C(=O)O 16696751 JVCDKOKEKFDEDU-SSDOTTSWSA-N 259.208 0.802 0 40 CCAB Cc1nc(CCNC(=O)CN2CSCC2=O)cs1 30991406 LYEDYQLWIBQKAQ-UHFFFAOYSA-N 285.394 0.643 0 40 CCAB COc1ccc(NC(=O)[C@@H](C)S(C)(=O)=O)cn1 40540858 LUKLZAMBLPWRNA-SSDOTTSWSA-N 258.299 0.462 0 40 CCAB N[C@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 41028695 RTRDFRYHDCMSDX-GXFFZTMASA-N 262.309 0.776 0 40 CCAB COC(=O)[C@@H](C)OC(=O)c1nc2nccc(C)n2n1 8762244 DYWDMERZCXGCGU-SSDOTTSWSA-N 264.241 0.151 0 40 CCAB CCCOc1ccc(COC)cc1CC(C(N)=O)C(N)=O 3093366 QXUMSBBFTMFEJO-UHFFFAOYSA-N 294.351 0.751 0 40 CCAB Nc1nonc1-c1noc(NCc2ccccn2)n1 12360611 FEZSNYZORAGCRJ-UHFFFAOYSA-N 259.229 0.709 0 40 CCAB CC[C@H](C)C(=O)NC1CCN(S(=O)(=O)CC)CC1 22992647 MHQAOXSIBPNMCH-JTQLQIEISA-N 276.402 0.963 0 40 CCAB CN(C)CCN1C(=O)[C@]2(C)[C@H]3CC[C@H](O3)[C@]2(C)C1=O 4744443 VCTWBJRNMQSDPF-DHPDLVEQSA-N 266.341 0.491 0 40 CCAB CC[C@@H]1CN(Cc2noc(C)n2)CCN1C[C@H](C)O 106906753 UPSACEMCCUXQBC-CMPLNLGQSA-N 268.361 0.655 0 40 CCAB O=C1CN(C(=O)[C@@H]2CCCN2Cc2ccccc2)CCN1 57139094 CUSHDBIFDRUUFY-AWEZNQCLSA-N 287.363 0.609 0 40 CCAB Cc1ccc(C)c([C@@H](O)CN2C[C@@H](C)O[C@@H](C(N)=O)C2)c1 108106672 DTOMTTULZRAEOO-VHDGCEQUSA-N 292.379 0.911 0 40 CCAB CC1CCN(C[C@H](O)CN2CCC[C@@H]2C(=O)O)CC1 71924277 YCVNSXLVDVZROU-QWHCGFSZSA-N 270.373 0.628 0 40 CCAB CCOC(=O)c1cccc(NC(=O)Cn2cnnn2)c1 10213131 FSPZMTPUJFUESH-UHFFFAOYSA-N 275.268 0.489 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccccn1 100134174 OPKJEKZXOQTIPV-BJDJZHNGSA-N 274.276 0.352 0 40 CCAB in-vitro O=C(Cn1cccn1)NC1CCN(c2ncccn2)CC1 44938997 WJIOJRZQECPQFN-UHFFFAOYSA-N 286.339 0.458 0 40 CCAB NC1CCN(S(=O)(=O)CCc2ccccc2)CC1 20267741 KEBRZFMROVDDDJ-UHFFFAOYSA-N 268.382 0.982 0 40 CCAB CCS(=O)(=O)CCNC(=O)c1cn2ccc(C)cc2n1 58430511 NYVABQSTUPOOMW-UHFFFAOYSA-N 295.364 0.807 0 40 CCAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)O 3338698 JJGUVGSWKGMKHA-UHFFFAOYSA-N 286.305 0.897 0 40 CCAB COc1ccc(C(=O)N2CCO[C@H](CN)C2)cc1 11887222 UJVBUAKZXKNQCO-GFCCVEGCSA-N 250.298 0.495 0 40 CCAB COCCNC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1 3643131 LSFFIHRMUCYKDJ-UHFFFAOYSA-N 285.388 0.174 0 40 CCAB O=C(NCCN1CCOCC1)c1n[nH]c2ccccc12 38979709 HOTPCUQGGCHTPD-UHFFFAOYSA-N 274.324 0.625 0 40 CCAB CN(CCCNS(N)(=O)=O)c1ccccc1F 65586124 MTWMHHXSCRHQSH-UHFFFAOYSA-N 261.322 0.445 0 40 CCAB C[C@H](NC(=O)c1cc2c(cc1O)CCCC2)C(N)=O 65617154 HHRPKFXPUNJMHC-QMMMGPOBSA-N 262.309 0.875 0 40 CCAB Cn1nnnc1SCCCNCc1cccnc1 4973808 VDDMWUCSEXHYKZ-UHFFFAOYSA-N 264.358 0.877 0 40 CCAB COc1ccc(O)c(C(=O)OCC(=O)N2CCCC2=O)c1 4952186 WGDVBQJEGKZEPH-UHFFFAOYSA-N 293.275 0.707 0 40 CCAB COc1cc(OC)c(OC)cc1CNc1nn[nH]n1 8469649 HEQJHVNODAIENL-UHFFFAOYSA-N 265.273 0.838 0 40 CCAB CN1CCO[C@@H](CNCCOCC(F)(F)F)C1 69601412 IRRNDLMIIQOOQW-VIFPVBQESA-N 256.268 0.486 0 40 CCAB CCO[C@H]1C[C@@H](N(C)C(=O)Cn2cnnn2)C12CCCC2 72293452 JOCQTFIQLPYGGU-NEPJUHHUSA-N 293.371 0.869 0 40 CCAB NC(=O)c1ccc(C(=O)NCc2nccs2)nc1 72278459 MZRKFCCFXRTJSH-UHFFFAOYSA-N 262.294 0.567 0 40 CCAB CN(C)c1nccc(N[C@@H]2CCCS(=O)(=O)C2)n1 85431826 MNHBCMASYOZADJ-SECBINFHSA-N 270.358 0.532 0 40 CCAB Cn1ccnc1[C@H](NS(N)(=O)=O)c1ccc(F)cc1 89761340 OSNDTFQSVLFFGC-SNVBAGLBSA-N 284.316 0.442 0 40 CCAB CCc1nnc(Sc2ccc(C(N)=O)cc2N)n1N 70462371 SQXYPGVSEWWVMR-UHFFFAOYSA-N 278.341 0.387 0 40 CCAB COc1cc(N)c(Cl)cc1C(=O)NCC(=O)O 77287045 LNQXFAOBVQSPCZ-UHFFFAOYSA-N 258.661 0.745 0 40 CCAB in-vitro COc1cccc2c(=O)c(C(=O)NCCO)c[nH]c12 35289332 ZLBKBQODMOQKRP-UHFFFAOYSA-N 262.265 0.259 0 40 CCAB CCCc1nnc(SCC(N)=O)n1C[C@H]1CCCO1 35313804 VKUGMUXUDPWARE-SECBINFHSA-N 284.385 0.987 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C[C@@H](O)CN2CCCNCC2)C1 216347756 JPILGRRLDKXMPE-KFWWJZLASA-N 269.433 0.621 0 40 CCAB COc1ccc(CCC(=O)NCc2nnn[nH]2)cc1 44927020 SUFNQIDJVBFRNJ-UHFFFAOYSA-N 261.285 0.457 0 40 CCAB NC(=O)[C@H](c1ccccc1)N1CCC[C@@H](C(N)=O)C1 195549162 OCQMRLPLWZYWFV-NEPJUHHUSA-N 261.325 0.410 0 40 CCAB CCCc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 47030635 LBVAKJTZXYNMSX-UHFFFAOYSA-N 282.365 0.760 0 40 CCAB CSc1nc(CC(=O)O)cc(N2CCOCC2)n1 225010453 IHDNQQGXRIGXGA-UHFFFAOYSA-N 269.326 0.662 0 40 CCAB O=S(=O)(N1CCOCC1)N1C[C@H]2CCCC[C@H]2C1 96456147 JOVPJXNTWBZVLT-TXEJJXNPSA-N 274.386 0.685 0 40 CCAB CC(=O)CC(=O)N[C@H]1CCCC[C@H]1NC(=O)CC(C)=O 95863289 HDTJSSDBVGFAIH-TXEJJXNPSA-N 282.340 0.488 0 40 CCAB COCCN1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2C 96143002 GTDLEHRITWUHBT-CQSZACIVSA-N 296.392 0.868 0 40 CCAB Cn1cc(C(=O)Nc2nc[nH]n2)c2ccccc2c1=O 95474344 QKIXXSSKCMYRKU-UHFFFAOYSA-N 269.264 0.909 0 40 CCAB Cc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1C 245232412 VFSWYCIABRLYJU-YVECIDJPSA-N 253.298 0.154 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1O 257303951 SJLKPMXLKDZPCM-CHWSQXEVSA-N 296.754 0.590 0 40 CCAB CNC(=O)CNC(=O)c1ccc(-c2scnc2C)nc1 257268416 MLPQVJDKEGMUOO-UHFFFAOYSA-N 290.348 0.989 0 40 CCAB O=C(c1ccc(O)nn1)N1CC[C@H](Oc2ccncn2)C1 575604854 CILMXSWGVXDEQP-VIFPVBQESA-N 287.279 0.266 0 40 CCAB CCN1CCN(CCCNC(=O)c2ccnn2C)CC1 82267699 MXYDQHNIYPSKHU-UHFFFAOYSA-N 279.388 0.178 0 40 CCAB C[C@H](CNC(=O)CN1C(=O)COc2ccccc21)C(=O)O 95970578 PKUIJYNTSHBNHN-SECBINFHSA-N 292.291 0.249 0 40 CCAB CC1(C)O[C@@H]2O[C@@H](CO)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 3851424 POORJMIIHXHXAV-OEZYJKACSA-N 260.286 0.375 0 40 CCAB in-vitro CC1(C)OC[C@@H]2O[C@]3(CO)OC(C)(C)O[C@H]3[C@@H]2O1 5762609 GQXSDDHYUVYJCQ-KIKITERTSA-N 260.286 0.377 0 40 CCAB CC1(C)CC(=O)c2cc([C@H]3OC[C@@H](O)[C@@H]3O)[nH]c2C1 5462497 NCTHVEJTPJTEPK-FRRDWIJNSA-N 265.309 0.963 0 40 CCAB CCCNC(=O)NC(=O)CSc1nnc(N)s1 5636631 KAXIDACZARWHGD-UHFFFAOYSA-N 275.359 0.448 0 40 CCAB NC(=O)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)O 5944909 CCWDZMSHIQFRKU-QMMMGPOBSA-N 285.687 0.790 0 40 CCAB Cc1ccccc1C(=O)NCCn1ncccc1=O 11856237 RHHVAMPGOOGEIB-UHFFFAOYSA-N 257.293 0.982 0 40 CCAB C[C@@H]1NC(=S)N(Cc2ccc(-n3cccn3)nc2)C1=O 12546023 KBTWZXBJKXRKCD-VIFPVBQESA-N 287.348 0.873 0 40 CCAB CCCn1cc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)cn1 643585388 FLHHKACIDJTYPN-UPJWGTAASA-N 297.355 0.045 0 40 CCAB CCc1n[nH]c(C(=O)NC[C@H](C)n2cncn2)c1C 19520986 SOZJCOWQASHHGF-QMMMGPOBSA-N 262.317 0.863 0 40 CCAB O=C(NC[C@@H]1Cc2ccccc2O1)c1ccc(O)nn1 30001830 WZJDXFCPDFKOGH-JTQLQIEISA-N 271.276 0.916 0 40 CCAB CO[C@@H]1CN[C@@H](C(=O)N2CC[C@H]3OCCC[C@H]3C2)C1 189297921 SJJBDRRHQOUVSB-WUHRBBMRSA-N 268.357 0.391 0 40 CCAB CN(C)c1cccc(C(=O)N2CCOC[C@@H]2C(=O)O)c1 88375053 LLJNLHIRRFITFC-GFCCVEGCSA-N 278.308 0.678 0 40 CCAB CCOC(=O)C(=O)NCc1nnnn1-c1ccc(C)cc1 10592794 GEYOKGOGNUBKTI-UHFFFAOYSA-N 289.295 0.150 0 40 CCAB Cn1cc(-c2nnc(S)n2C[C@H]2CCCO2)nn1 1775968304 BQUPCAWTUCNZLU-SSDOTTSWSA-N 266.330 0.541 0 40 CCAB COc1ccc(F)cc1C(=O)N[C@@H]1CCS(=O)(=O)C1 40488076 QCQIPOAHCSBPQU-SECBINFHSA-N 287.312 0.751 0 40 CCAB COCCn1nc(C(=O)N2CCCC2)ccc1=O 40467780 CDJCHLSFJXMEJJ-UHFFFAOYSA-N 251.286 0.126 0 40 CCAB CC(C)(C)c1n[nH]cc1CNCCCNS(C)(=O)=O 51187365 BQSMGXLOTCHAJD-UHFFFAOYSA-N 288.417 0.736 0 40 CCAB COc1cc(CNC(=O)[C@@H]2CC(=O)N(C(C)C)C2)ccn1 32816556 IPNRXMSVGPGQPY-GFCCVEGCSA-N 291.351 0.963 0 40 CCAB COC(=O)CCNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 32990617 OZPJTWONIBZOHA-SNVBAGLBSA-N 294.307 0.307 0 40 CCAB CC(C)[C@H](NCc1oc(CO)cc(=O)c1O)C(=O)O 8880087 NOPNLCMHLWQGFO-JTQLQIEISA-N 271.269 0.037 0 40 CCAB biogenic COC(=O)[C@H](CO)Nc1nccc(C(F)(F)F)n1 78603997 PCPDPMFEOZLLBP-YFKPBYRVSA-N 265.191 0.441 0 40 CCAB CCNC(=S)NS(=O)(=O)c1cccs1 2699671 VQUVEMMJIWFXDL-UHFFFAOYSA-N 250.370 0.921 0 40 CCAB CCN(CC(=O)NC(C)(C)C)C(=O)c1cnccn1 22529088 YVLUTIWDXOICDC-UHFFFAOYSA-N 264.329 0.853 0 40 CCAB COC(=O)[C@H](C)NC(=O)[C@H](CN)c1ccccc1 61611772 LNZKMDBUHANUDN-GXSJLCMTSA-N 250.298 0.407 0 40 CCAB O=C(NCCN1CCCCCC1=O)c1ccc(=O)[nH]c1 42923930 BZLDSRUHHCROEB-UHFFFAOYSA-N 277.324 0.507 0 40 CCAB COC(=O)c1cc(C(=O)OC)cc([S@@](=O)O)c1 34462327 LHQQSHDJSOVZKB-UHFFFAOYSA-N 258.251 0.840 0 40 CCAB C[C@H](NC(=O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O)[C@H]1CCCO1 102305652 UJGOJRKBMOWWKF-ROUNHJLISA-N 281.308 0.324 0 40 CCAB COC(=O)Cn1nc2c3c(C)c(C)sc3ncn2c1=O 57467153 ZKNQXHJJMMQUMU-UHFFFAOYSA-N 292.320 0.896 0 40 CCAB CC(=O)c1c[nH]c(C(=O)NCCC(=O)N2CCCC2)c1 11008045 GOLAVVYJNXCIAB-UHFFFAOYSA-N 277.324 0.960 0 40 CCAB CNC(=O)NC(=O)CSc1nc2nc(C)cc(C)n2n1 3322777 MCAJEEAFRHOBIQ-UHFFFAOYSA-N 294.340 0.289 0 40 CCAB c1ccc2c(c1)OC[C@H](CNc1ccc3nnnn3n1)O2 8939882 HGPUSQMAIUPQCT-VIFPVBQESA-N 284.279 0.771 0 40 CCAB CC(C)COC(=O)C[C@@H]1C(=O)NCCN1C(=O)C(C)C 8905535 PRBXUVCLCKGKDG-LLVKDONJSA-N 284.356 0.559 0 40 CCAB CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C 12970900 WROXXULIPCVGOX-SSDOTTSWSA-N 254.311 0.632 0 40 CCAB O=S(=O)(N[C@@H](CO)Cc1ccccc1)c1cccnc1 63217793 KUIKPUSHGKPALT-CYBMUJFWSA-N 292.360 0.964 0 40 CCAB CC(=O)CNC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 9193562 UZEHIEYBYFOSFE-SECBINFHSA-N 274.276 0.376 0 40 CCAB CC(C)OCCCN1CCC[C@@H]1CS(N)(=O)=O 95401464 FYVBRZKKWNSNEA-LLVKDONJSA-N 264.391 0.554 0 40 CCAB O=S1(=O)C[C@@H](NCc2ccccc2Cl)[C@@H](O)C1 13733964 ALBYMVBLVCKZST-MNOVXSKESA-N 275.757 0.588 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 4476512 JPFXBSIBVLLHMO-UHFFFAOYSA-N 293.323 0.422 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(CCc2ccncc2)C1 65611190 RMGIDLLVLDNYDG-ZDUSSCGKSA-N 283.397 0.638 0 40 CCAB O=C(NCc1ccncc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 5452441 LIKWHHBXSQYRRY-UHFFFAOYSA-N 296.286 0.541 0 40 CCAB Nc1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1 6722266 VLEJFBMFNSZTTL-UHFFFAOYSA-N 284.337 0.754 0 40 CCAB COC(=O)CN1C(=O)N/C(=C\c2ccc(OC)cc2)C1=O 4813713 CWPSDWMWZYKAEL-XFFZJAGNSA-N 290.275 0.761 0 40 CCAB NC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1ccccn1 7098817 FKQBVXKNKCKMML-LLVKDONJSA-N 291.307 0.105 0 40 CCAB CC(C)CCN1CCN(C(=O)[C@H]2CCC(=O)N2)CC1 69562206 TUDCRBWIZJAXIV-GFCCVEGCSA-N 267.373 0.455 0 40 CCAB CCCCn1nnnc1CN1CCc2cncnc2C1 69511797 UENVVOWQMULROX-UHFFFAOYSA-N 273.344 0.822 0 40 CCAB c1cc2nc([C@H]3CCNC3)nn2cc1N1CCOCC1 306139034 SNOYZEWXXXPTFM-NSHDSACASA-N 273.340 0.643 0 40 CCAB CCCCS(=O)(=O)N1CCN(C[C@@H](O)C2CC2)CC1 85467012 MQVAVAHGIKDYLM-CYBMUJFWSA-N 290.429 0.505 0 40 CCAB C[C@H]1CN(c2ncc(S(N)(=O)=O)s2)C[C@H](C)O1 95957777 GYGWRXMIWVNFBV-BQBZGAKWSA-N 277.371 0.404 0 40 CCAB C[C@]1([C@@H]2CCCN(Cc3ccccn3)C2)NC(=O)NC1=O 76059145 ATHPUBASIANEFK-IAQYHMDHSA-N 288.351 0.892 0 40 CCAB COC(=O)[C@@H](C)Sc1nnc(SCC(N)=O)s1 22533875 YFMNABPUYBJQCU-SCSAIBSYSA-N 293.395 0.769 0 40 CCAB CC(=O)N1CCN(c2ccc(-n3cnnc3)cc2N)CC1 70461872 POGJHLABCSCJRI-UHFFFAOYSA-N 286.339 0.518 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1N 218149978 BWXFFAYEROOJEF-TUAOUCFPSA-N 269.322 0.643 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2ccc(=O)n(C)n2)CC1 35152588 QEQHKJCTHCQEFH-UHFFFAOYSA-N 293.323 0.196 0 40 CCAB CC(=O)N(C)C1CCN(C(=O)[C@@H](N)C(C)C)CC1 79417895 PJLPMQUFWGBEQF-LBPRGKRZSA-N 255.362 0.439 0 40 CCAB Cc1nccnc1C1CCN(S(C)(=O)=O)CC1 72348491 XJLAZMNGTYNRKW-UHFFFAOYSA-N 255.343 0.924 0 40 CCAB O=C(Cn1nc2ncccn2c1=O)NCc1ccccc1 70636498 DYMOHJKQTQWDNG-UHFFFAOYSA-N 283.291 0.207 0 40 CCAB COc1cccc(/C=C/[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c1CO 35786336 JGUADRHIBCXAFH-MVBSPKBLSA-N 280.320 0.710 0 40 CCAB in-vitro COc1ncc(CN[C@H](CCSC)C(=O)O)cn1 218770954 WGZHEKGSZDNDPC-SECBINFHSA-N 271.342 0.781 0 40 CCAB O=C(NCCc1nc(-c2ccncc2)n[nH]1)c1cc[nH]n1 72373549 RIGJFKWOLQEDEI-UHFFFAOYSA-N 283.295 0.562 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2cncs2)CCO1 72368403 PCUPXFIZEBCPBJ-NSHDSACASA-N 269.326 0.120 0 40 CCAB CN1C(=O)[C@](C)(C(=O)NCCO)Sc2ccccc21 40808195 MDRNJDHOETVUJK-ZDUSSCGKSA-N 280.349 0.622 0 40 CCAB COC(=O)c1ccc(N2CCOCC2=O)cc1OC 228950254 XQMMRFNXNJYTAZ-UHFFFAOYSA-N 265.265 0.845 0 40 CCAB Cc1ccoc1CNCC1(C(N)=O)CCOCC1 86250342 MYTABAXCAOGTFW-UHFFFAOYSA-N 252.314 0.960 0 40 CCAB Cc1cc(C)nc(-n2nccc2NS(C)(=O)=O)n1 130186381 KCAFOGKJJDVWFP-UHFFFAOYSA-N 267.314 0.651 0 40 CCAB COc1ccc(OC)c(N2CC[C@@H](CN)S2(=O)=O)c1 222542075 OJEFCLWFURGPSX-JTQLQIEISA-N 286.353 0.571 0 40 CCAB O=C(c1ccncc1)N1CC[C@@H](N2C(=O)COC2=O)C1 225698478 UCMFZICBZDYPMO-SNVBAGLBSA-N 275.264 0.275 0 40 CCAB O=C1NC2(CCN(C(=O)CO)CC2)C[C@@H]1c1ccccc1 96261134 KKNBORXDBBLDNN-CYBMUJFWSA-N 288.347 0.644 0 40 CCAB COC(=O)c1ccc(/C=C/C(=O)NCc2nc[nH]n2)cc1 96405475 KHUUIWMYIRITSC-QPJJXVBHSA-N 286.291 0.921 0 40 CCAB CCOCC(=O)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1 96081497 ZAHNZLARCFFIQH-QWHCGFSZSA-N 290.367 0.798 0 40 CCAB CCS(=O)(=O)N1CCNC[C@H]1c1ccccc1OC 257280401 OKRHRTQBNRFRAV-LBPRGKRZSA-N 284.381 0.991 0 40 CCAB CCn1cc(C(=O)N2CCO[C@](C)(C(=O)NC)C2)c(C)n1 257311119 UIBWASUMIBDTKB-AWEZNQCLSA-N 294.355 0.189 0 40 CCAB COCCN1C(=O)Cc2c(C)nc([C@@]3(C)CCCN3)nc21 257306318 STUPDPLVIOXRDJ-OAHLLOKOSA-N 290.367 0.919 0 40 CCAB Nc1ccc(S(N)(=O)=O)c(Br)c1 37053062 VNBOJTSKUIJYAW-UHFFFAOYSA-N 251.105 0.679 0 40 CCAB Cc1cc(C(=O)N2CC(OC[C@@H]3CCOC3)C2)no1 1775995419 UTBHULYRSYAGPZ-SNVBAGLBSA-N 266.297 0.861 0 40 CCAB C[C@@H]1CN=C(N2CCN(CCn3cncn3)CC2)S1 95408958 PDUCRMCYXSOOPL-LLVKDONJSA-N 280.401 0.387 0 40 CCAB CCc1cnc2c(c1SC)c(=O)n(C)c(=O)n2C 10216560 QRAJEYVCVIHOGO-UHFFFAOYSA-N 265.338 0.917 0 40 CCAB CCn1nnc2cc(C(=O)O[C@H](C)C(N)=O)ccc21 5805162 RXOWCNYBUQKRRP-SSDOTTSWSA-N 262.269 0.482 0 40 CCAB COC[C@@H](C)NC(=O)Cc1c(C)nc(C)[nH]c1=O 19937521 FGNKWSLUIQMPGN-SSDOTTSWSA-N 253.302 0.080 0 40 CCAB COc1nn(C)cc1C(=O)NCCn1ccnc1C1CC1 225566909 RYYVQMUHSCWIQJ-UHFFFAOYSA-N 289.339 0.933 0 40 CCAB CCOC(=O)c1cnn([C@@H]2CCS(=O)(=O)C2)c1N 13718662 PCEDSNDHNRHRTL-SSDOTTSWSA-N 273.314 0.002 0 40 CCAB in-vitro O=S(=O)(c1c[nH]c2ncccc12)N1CCNCC1 36379780 VTMBSTPGBSMDNH-UHFFFAOYSA-N 266.326 0.157 0 40 CCAB in-vitro C[C@@H](OC(=O)c1ccccc1NCCO)C(=O)NC1CC1 5278766 BZVKSPJSWVNPBW-SNVBAGLBSA-N 292.335 0.915 0 40 CCAB CCOC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 5828702 RKFXNMKKAANUSI-NSHDSACASA-N 261.281 0.670 0 40 CCAB c1cnc(N2CC(N=c3nc(C4CC4)[nH]s3)C2)cn1 1888842830 KIEHCHKEOBGICX-UHFFFAOYSA-N 274.353 0.928 0 40 CCAB C[C@H](O)CNC(=O)c1ccc(OC2CCOCC2)nc1 240068164 SLKBHAPUWRYEPK-JTQLQIEISA-N 280.324 0.750 0 40 CCAB CCCS(=O)(=O)NC1CCN(c2ncccn2)CC1 32825108 AOOKUVCYTXUZRT-UHFFFAOYSA-N 284.385 0.775 0 40 CCAB COc1cnc(O[C@@H]2CCN(Cc3nncn3C)C2)nc1 2087127152 YWJFXPDLYNUKNW-SNVBAGLBSA-N 290.327 0.267 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)CC3(O)CCC3)CC[C@@H]2C1 1565553040 HZVPIRPQYHRDJK-ZIAGYGMSSA-N 296.411 0.861 0 40 CCAB Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)no1 155310 LIVSOSWTRTUBNG-UHFFFAOYSA-N 281.293 0.883 0 40 CCAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O 12417863 ONQGDCDWHZJBRV-RNJOBUHISA-N 299.282 0.916 0 40 CCAB NC(=O)[C@H]1Cc2ccccc2CN1[C@@H]1CCCNC1=O 1848827444 SXEIWBKFUWIHDY-CHWSQXEVSA-N 273.336 0.177 0 40 CCAB C[C@H]1CN(c2ncccn2)CCN1Cc1cnn(C)c1 2298028491 QHPHNMPIKBRPKG-LBPRGKRZSA-N 272.356 0.921 0 40 CCAB CCN1C[C@@H](C(=O)NCc2cccc(C(=O)O)c2)CC1=O 37716621 WEXFONIVJVOCFZ-LBPRGKRZSA-N 290.319 0.869 0 40 CCAB O=C(Nc1cccc(C(=O)O)c1)N[C@@H]1CCS(=O)(=O)C1 32103045 LVYMVYLXGCBEIU-SNVBAGLBSA-N 298.320 0.693 0 40 CCAB O=C(Cn1nc(-c2cccs2)oc1=O)NC1CC1 20959150 WTNFBHCVZMUIBC-UHFFFAOYSA-N 265.294 0.843 0 40 CCAB C[C@@H]1CCCC[C@@H]1N1CNc2c(c(=O)n(C)c(=O)n2C)C1 477793 YQUBWNWWAJRGSY-PWSUYJOCSA-N 292.383 0.848 0 40 CCAB CCCn1nnnc1CN1CCO[C@H](c2nc(C)n[nH]2)C1 78892461 WSBLHQKFZBZFNL-JTQLQIEISA-N 292.347 0.083 0 40 CCAB COc1ccc(C(=O)[C@@H](C)[C@@H](O)C(=O)O)c(O)c1C 1583385 UFSQCGBVBLVMJT-JMCQJSRRSA-N 268.265 0.974 0 40 CCAB COCc1cccc(C(=O)N[C@@H](CO)C(=O)O)c1 37451472 GDCPCTHCLIVKAM-JTQLQIEISA-N 253.254 0.008 0 40 CCAB CC(=O)c1ccc(OC[C@H](O)CNC(C)(C)CO)cc1 2684795 FUOXJRANDACKPG-CYBMUJFWSA-N 281.352 0.989 0 40 CCAB Cn1c(NC(=O)c2cccc(Cl)c2)cc(=O)n(C)c1=O 2711245 WCNZMSMUUSMNPB-UHFFFAOYSA-N 293.710 0.990 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)CNC(=O)C(C)(C)C 41975050 IIKQQADHQMXUKD-LLVKDONJSA-N 269.389 0.749 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](Nc2ccc3c(c2)OCCO3)C1 4159063 UKLUNLFRJFPYCX-VHSXEESVSA-N 285.321 0.028 0 40 CCAB C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)C1CC1 23040501 WJTBBETZRFTTQE-SECBINFHSA-N 274.386 0.573 0 40 CCAB Cn1nccc1CNC(=O)Cn1c(=O)cnc2ccccc21 23153065 OWCXHFJSMWQWLK-UHFFFAOYSA-N 297.318 0.446 0 40 CCAB O=C(O)[C@@H]1Cc2cc3c(cc2[C@H](O)[C@@H]1CO)OCO3 4777624 LVPGPUWXJZOKGE-LNLATYFQSA-N 266.249 0.314 0 40 CCAB Nc1nc(NS(=O)(=O)c2ccccc2)cc2cnnn12 8782853 CHAXHZNSENOABJ-UHFFFAOYSA-N 290.308 0.507 0 40 CCAB COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)OC3)cc1 1344478 CWOFAOQPLTUOAO-NSHDSACASA-N 260.249 0.860 0 40 CCAB C/C=c1\[nH]c(=O)/c(=C\C=C/c2ccccc2)[nH]c1=O 104203207 HVBJJEXHVVYKLJ-OKURGRNSSA-N 254.289 0.358 0 40 CCAB COC(=O)c1occc1CN(C)CC(=O)NC1CC1 57946281 ZQVBCABXGRWYJH-UHFFFAOYSA-N 266.297 0.777 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]3C(=O)NCC[C@@]3(C1)O2 101738786 ZCVNXLGKTQSSDM-BFVZDQMLSA-N 282.340 0.901 0 40 CCAB CC(=O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1C(C)=O 103920742 KFNJPTNJWNEOGS-XWLWVQCSSA-N 262.265 0.104 0 40 CCAB CSCC(=O)N1C[C@H](C(N)=O)Oc2ccccc21 44866344 MNQARUMXPNNAOG-SNVBAGLBSA-N 266.322 0.629 0 40 CCAB O=S1(=O)NC2(CCNCC2)Nc2ccccc21 21117272 ZKJYDBMHWZLXNS-UHFFFAOYSA-N 253.327 0.470 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2n[nH]c(N)n2)C1 12603656 VPOGGJSYKJIIQK-OCAPTIKFSA-N 269.374 0.984 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@H]1CSCN1 37819119 YSAQEVSUOBREMC-SNVBAGLBSA-N 255.343 0.912 0 40 CCAB CN1CCO[C@@H](CNC(=O)Cc2ccccc2F)C1 58306182 UNDQTALJPZQQSI-LBPRGKRZSA-N 266.316 0.815 0 40 CCAB C[C@H]1CCCCN1C(=O)CS(=O)(=O)C[C@@H]1CCCO1 58605289 SOXHUPJQMWCCPW-RYUDHWBXSA-N 289.397 0.981 0 40 CCAB CC(C)N(CCNC(=O)[C@H]1CCS(=O)(=O)C1)C(C)C 48311673 SWGYDPQYRGEHKO-LBPRGKRZSA-N 290.429 0.656 0 40 CCAB COc1ccc(OC)c(/C=C2/C(=O)N=C(N)N2C)c1 24543877 NGTYFTPQWBKEQE-YFHOEESVSA-N 261.281 0.831 0 40 CCAB COc1ccc(NC(=S)NCCN2CCOCC2)cn1 21865982 UPQNVUJMQXOJGH-UHFFFAOYSA-N 296.396 0.709 0 40 CCAB COCCN1CCN(c2nc(C)nc3c2cnn3C)CC1 69925252 OKAPRYHLRSFYSI-UHFFFAOYSA-N 290.371 0.440 0 40 CCAB COCc1nn(CC(=O)N[C@@H](C)c2cccs2)c(=O)o1 95413954 MTNLUEKYTORSSQ-QMMMGPOBSA-N 297.336 0.922 0 40 CCAB COCCN(CC(=O)O)C(=O)c1cccc2c1OCCO2 49606805 LGLYGQIJQGMAEF-UHFFFAOYSA-N 295.291 0.631 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1[nH]c(-c3ccccc3)cn12 13816147 MNSARWGPQYSVHA-UHFFFAOYSA-N 281.275 0.870 0 40 CCAB COCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 14076402 WGUIOVOGRHYQOH-UHFFFAOYSA-N 276.214 0.805 0 40 CCAB O=C(NCCN1CCCCCC1)[C@H]1CCS(=O)(=O)C1 65575455 KMPZMNAJMGOGBG-LBPRGKRZSA-N 288.413 0.413 0 40 CCAB COC[C@@H](O)CNC(=O)CCc1cccc(OC)c1 71265848 NLEIEPGMOUYTPK-LBPRGKRZSA-N 267.325 0.751 0 40 CCAB CC(C)(C)OC(=O)NCCNC(=O)CCC(=O)O 15443025 JKZIRNMWZZZHEQ-UHFFFAOYSA-N 260.290 0.492 0 40 CCAB CCO[C@@H](CC)C(=O)N1CCN(C[C@H](O)CC)CC1 71881768 WCGZDZSDRZXSRB-OLZOCXBDSA-N 272.389 0.717 0 40 CCAB CCNC(=O)Cn1cc(CCO)c(C(F)(F)F)n1 97047986 NXPOGHLXWJUUQF-UHFFFAOYSA-N 265.235 0.573 0 40 CCAB C[C@H](NS(=O)(=O)c1ccc2c(c1)CCCO2)C(=O)O 98140727 RZXYFWLIEIRDBC-QMMMGPOBSA-N 285.321 0.763 0 40 CCAB CN1CCC[C@@H](NC(=O)c2cc3c([nH]c2=O)CCC3)C1 89375322 ZUTJESUULILVEZ-LLVKDONJSA-N 275.352 0.688 0 40 CCAB CC(=O)NCC(=O)N1CCCC[C@@H]1c1n[nH]cc1C 72385763 KWEUPZUNHCSCRY-LLVKDONJSA-N 264.329 0.908 0 40 CCAB CN(Cc1ccccc1)C[C@H]1CCN(C(=O)CN)C1 79415174 TWFWCBXXWVZHKB-CQSZACIVSA-N 261.369 0.926 0 40 CCAB O=Cc1ccc(OCC(=O)N2CCC(O)CC2)cc1 72226304 ROCQTRGLLFJYHM-UHFFFAOYSA-N 263.293 0.861 0 40 CCAB CNC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 37537162 WDYAAVCEBXVCDU-UHFFFAOYSA-N 269.370 0.522 0 40 CCAB CCOC(=O)N1CCN=C1S[C@@H]1CCS(=O)(=O)C1 217358425 BUFANGFZVWITHO-MRVPVSSYSA-N 292.382 0.735 0 40 CCAB O=C(Cn1ncc2cccn2c1=O)N1CCCCC1 72373587 QXNWCFJTDXSHCR-UHFFFAOYSA-N 260.297 0.509 0 40 CCAB CCOC(=O)N(CCCCCO)[C@H]1CCS(=O)(=O)C1 217356461 AHKYBSDHFSXWRF-NSHDSACASA-N 293.385 0.795 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)COc1cc(C)on1)C2 72278924 GMAKANCTZSMKCY-NSHDSACASA-N 290.323 0.998 0 40 CCAB COCCNC(=O)N1CCCC[C@@H]1CN1CCCC1=O 78984409 USBIVESFEWEATL-GFCCVEGCSA-N 283.372 0.819 0 40 CCAB COC(=O)CN1CCN(C(=O)C2CC=CC2)CC1 195571281 FQMWGNJUBJLIKL-UHFFFAOYSA-N 252.314 0.270 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)N1 195556056 WIYDNGTUWALDAY-GMTAPVOTSA-N 291.351 0.623 0 40 CCAB O=C1N(Cc2ccncc2)CC[C@]12CCCN(CCO)C2 96224738 BMPBYBCVNRYQMO-INIZCTEOSA-N 289.379 0.888 0 40 CCAB CS(=O)(=O)N1CC[C@@H](S(=O)(=O)c2ccccc2)C1 96025386 ARKFZJBVFQIVAX-LLVKDONJSA-N 289.378 0.494 0 40 CCAB CN1CCC2(CC1)CN(CC1CC1)C[C@@]21CCNC1=O 96080179 JGSPIQUSCLQKED-MRXNPFEDSA-N 277.412 0.930 0 40 CCAB CC1(C)S[C@@H]2[C@@H](NC3=NCCC3)C(=O)N2[C@H]1C(=O)O 238937009 STJQUFRJAVICMY-OYNCUSHFSA-N 283.353 0.284 0 40 CCAB O=C(C[C@H]1CNCc2ccnn21)NCc1ccccn1 247846259 HFGMBKGKRVOIGB-ZDUSSCGKSA-N 271.324 0.629 0 40 CCAB O=C(N[C@@]1(CO)COc2ccccc2C1)c1csnn1 529822124 KHJWHHUFBKHHMW-ZDUSSCGKSA-N 291.332 0.634 0 40 CCAB COC(=O)[C@H](NC(=O)OC(C)(C)C)C1CS(=O)(=O)C1 256052792 ORXPWBJVFDALKR-MRVPVSSYSA-N 293.341 0.097 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)C(C)C)CCN1C(C)C 257312621 UOVDHQDCNKNNDF-LLVKDONJSA-N 255.362 0.310 0 40 CCAB CCOC(=O)C[C@@H](C(=O)OCC)C(=O)C(=O)OCC 100010096 QQVOSUPWYRHKJF-MRVPVSSYSA-N 274.269 0.251 0 40 CCAB Cc1cc(C(=O)NCCn2cnc(C3CC3)cc2=O)no1 390828492 RINILXSWKOIHKH-UHFFFAOYSA-N 288.307 0.847 0 40 CCAB C[C@H]1CN(C(=O)NCC23CC(CN2)C3)CCS1 659617741 HXSGZIGSXBWAAX-BMQDGWLCSA-N 255.387 0.885 0 40 CCAB C[C@H]1CC[C@H](C(N)=O)CN1S(=O)(=O)c1cccnc1 72002533 DZJUYXFFYVWHSF-UWVGGRQHSA-N 283.353 0.356 0 40 CCAB CN1C(=O)C2(CCOCC2)N[C@@]12CCCSC2 887335448 FFDLBNZHLQSOBZ-LBPRGKRZSA-N 256.371 0.821 0 40 CCAB CCS(=O)(=O)CCCN1C(=O)NC(C)(C)C1=O 49003186 POMGCARUFMURJF-UHFFFAOYSA-N 262.331 0.142 0 40 CCAB C[C@H]1C[C@H](C)CC2(C1)NC(=O)N(CC(=O)O)C2=O 82164103 NFEWOXHSNQUNSC-YUMQZZPRSA-N 254.286 0.818 0 40 CCAB in-vitro O=C([C@H]1CCCO1)N1CCN(c2cnsn2)CC1 1565522297 YQBNXIRNVLBPTI-SECBINFHSA-N 268.342 0.366 0 40 CCAB O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)c1cc(C2CC2)on1 85469395 XPYBWRFAKBMCBI-WCABBAIRSA-N 266.297 0.414 0 40 CCAB CCN1CCC[C@H]1CNC(=O)c1cnn2c1OCCC2 90584005 FCZLLVUPVNAONM-NSHDSACASA-N 278.356 0.880 0 40 CCAB Cn1cc(N2CCN(Cc3cccnc3)CC2=O)cn1 89755876 WKPAJDMWDOUQIM-UHFFFAOYSA-N 271.324 0.664 0 40 CCAB CC(C)N1C(=O)c2cccc(O)c2NS1(=O)=O 5760367 WJJLUCLOKVGHGK-UHFFFAOYSA-N 256.283 0.913 0 40 CCAB O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nccs1 17323836 OSUOPKTZEWMPIE-YWIQKCBGSA-N 250.279 0.810 0 40 CCAB Cc1c(CN2CCO[C@@](C)(C(=O)N(C)C)C2)cnn1C 19746842 XWCCGBWGRULKOL-CQSZACIVSA-N 280.372 0.408 0 40 CCAB Cc1cc(-c2noc(CNC(=O)[C@H]3CCOC3)n2)no1 238846500 ILHPLRPYLABDAR-QMMMGPOBSA-N 278.268 0.686 0 40 CCAB CCOC(=O)CS[C@H](C)C(=O)NC(=O)NC1CC1 12452165 NESGIFZMNOHAOH-SSDOTTSWSA-N 274.342 0.659 0 40 CCAB C[C@H](O)CN1CCN(Cc2cnn(C)c2)C[C@@H]1C 107136590 FSVUEIGVUHCWJE-RYUDHWBXSA-N 252.362 0.307 0 40 CCAB CC(C)(C)C(=O)N1CC(N2C(=O)CSC2=O)C1 206954446 XVNDBWXMFGOVSE-UHFFFAOYSA-N 256.327 0.939 0 40 CCAB COc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1 19324904 BGBMFPVNTFSDMT-UHFFFAOYSA-N 283.353 0.190 0 40 CCAB NC(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O 585147785 HUFFWOCAMNCANK-UHFFFAOYSA-N 267.310 0.206 0 40 CCAB O=C(/C=C(\Nc1ncn[nH]1)C(F)(F)F)Nc1ncn[nH]1 101444409 BKNOMMBEJKWLSU-RJRFIUFISA-N 288.193 0.420 0 40 CCAB O=C1NC(N2CCOCC2)=N/C1=C\c1ccccc1 1649761 ISBBROSCHSZFHK-BENRWUELSA-N 257.293 0.846 0 40 CCAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)Nc1nncs1 30568297 RWLNIWDNECKRBZ-BQBZGAKWSA-N 254.315 0.639 0 40 CCAB Nc1c(N2CCN(Cc3ccccc3)CC2)c(=O)c1=O 100329554 CICOABKSGCDTEC-UHFFFAOYSA-N 271.320 0.187 0 40 CCAB Cc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1 115606 HLQAMSDJEAVZHJ-UHFFFAOYSA-N 277.305 0.742 0 40 CCAB CCOC(=O)COc1nsnc1N1CCOCC1 131474 AUHPLFYIVXZIHJ-UHFFFAOYSA-N 273.314 0.317 0 40 CCAB O=C(CNC(=O)C1CCCC1)NC[C@@H]1CCCO1 40513859 JXXVLCTTWHZABI-NSHDSACASA-N 254.330 0.588 0 40 CCAB CN(C)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 21768646 IWINRTYMASEBGT-UHFFFAOYSA-N 268.338 0.711 0 40 CCAB COCC[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)O 52785064 GFEDAQWKCXKNHZ-JTQLQIEISA-N 295.291 0.677 0 40 CCAB CCO[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 4537902 OSPOBRCWZOKNRC-SDDRHHMPSA-N 258.270 0.799 0 40 CCAB NS(=O)(=O)c1cccc(CNC[C@@H]2CCOC2)c1 37649931 QAHUJHYDEPJWHX-NSHDSACASA-N 270.354 0.460 0 40 CCAB O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5 33832344 XGVJWXAYKUHDOO-KSYCFECVSA-N 287.315 0.749 0 40 CCAB biogenic,in-vitro CC1=C(C(N)=O)[C@@H](c2ccccc2)N2NC=NC2=N1 1467356 VWNNXTBZONYBMD-LLVKDONJSA-N 255.281 0.705 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CC[C@H](NCC(=O)O)CC1 100177923 HEUWBVINJBPYAM-PHIMTYICSA-N 254.330 0.983 0 40 CCAB CC1CCN(C(=O)CNC(C)(C)CC(N)=O)CC1 97112797 CCUUFWOOPPNDJD-UHFFFAOYSA-N 255.362 0.489 0 40 CCAB CCOC(=O)CNC[C@H](Cc1ccc(F)cc1)C(N)=O 97101329 ZUADBASGAOKUHS-NSHDSACASA-N 282.315 0.622 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2cc[nH]n2)CC1 36813791 AIDWCQQTQVJQCM-UHFFFAOYSA-N 251.286 0.825 0 40 CCAB COC[C@@H](C)NC(=O)Cn1c(=O)oc2ccccc21 2658041 MZKZCDAXOMOWQE-SECBINFHSA-N 264.281 0.746 0 40 CCAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1 3426802 CARNBLFRPIQROZ-CYBMUJFWSA-N 262.265 0.847 0 40 CCAB CNC(=O)C1CCN([C@H](C(N)=O)c2ccccc2)CC1 21333985 KZUKTPUBXNZWJO-ZDUSSCGKSA-N 275.352 0.671 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@H]1C[C@@H]1[N+](=O)[O-] 48573317 WMLIDRBJHFTYAH-WPRPVWTQSA-N 253.258 0.915 0 40 CCAB CC(C)=CC(=O)NCCn1nc2ccccn2c1=O 49318174 JQXAICXPQHWINJ-UHFFFAOYSA-N 260.297 0.578 0 40 CCAB CN(C)C(=O)c1ccc(N2CCC[C@H](CO)C2)nn1 95013967 YBMGTJFLYIPWER-JTQLQIEISA-N 264.329 0.387 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCc2ccccc2Cl)C1 13733955 ALBYMVBLVCKZST-WDEREUQCSA-N 275.757 0.588 0 40 CCAB CC(C)CNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 6664514 RRTOCCNOGPBBGI-UHFFFAOYSA-N 261.281 0.602 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 4705894 XDGFRUCYWYGAAJ-KXNHARMFSA-N 276.292 0.576 0 40 CCAB in-vitro C[C@H]1CC(=O)c2cnc3c(c2C1)c(=O)n(C)c(=O)n3C 19818767 CHVOTLGCJGIGDA-SSDOTTSWSA-N 273.292 0.397 0 40 CCAB Cc1cc(C(=O)NCCc2nc(C(=O)O)cs2)n[nH]1 90939681 LFVUYTYFIRLUIB-UHFFFAOYSA-N 280.309 0.845 0 40 CCAB O=C(Cn1cnc2sccc2c1=O)NC[C@H]1CCCO1 8394848 NYAYEHXDZJHLOB-SECBINFHSA-N 293.348 0.753 0 40 CCAB C[C@@H](Cn1cccn1)NCCCS(=O)(=O)N(C)C 69414590 FYKLAAICBBUPAO-NSHDSACASA-N 274.390 0.143 0 40 CCAB C[C@@H](O)CN1CCC(CN(C)CCS(C)(=O)=O)CC1 69658859 LEINZTQERGHSRM-GFCCVEGCSA-N 292.445 0.056 0 40 CCAB CCCS(=O)(=O)NC[C@@H]1CCCN1CCOC 69739983 YOEOJVVVIDNBOQ-NSHDSACASA-N 264.391 0.427 0 40 CCAB CN(Cc1nc(N)nc(N(C)C)n1)C[C@H]1CCCO1 69918740 AGXXJKYALCIHTI-SECBINFHSA-N 266.349 0.131 0 40 CCAB Cn1cc(S(=O)(=O)Nc2ncccc2F)cn1 97047031 KKARNZFBGPEMAF-UHFFFAOYSA-N 256.262 0.755 0 40 CCAB Cc1cc(C(=O)NCC(=O)N[C@@]2(C)CCOC2)c(C)o1 95979672 QAAAUQOHBXESDY-AWEZNQCLSA-N 280.324 0.921 0 40 CCAB O=C(CN1CCNCC1)NCc1ccccc1Cl 23292078 QRXODEZDHRDPFQ-UHFFFAOYSA-N 267.760 0.861 0 40 CCAB COCCS(=O)(=O)NCc1ccnc(OC(C)C)c1 89887985 TVBPIFSTMZSJAU-UHFFFAOYSA-N 288.369 0.935 0 40 CCAB NN[C@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O 35682679 UNWGBXOBTSLXLR-JTQLQIEISA-N 264.329 0.492 0 40 CCAB CN(CC(=O)N1CC[C@H]2CNC[C@H]21)Cc1cccnc1 77342737 PFIVOLHZADFMEM-UONOGXRCSA-N 274.368 0.334 0 40 CCAB O=C(NCc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1 31034997 RDLTVYRIUDDJQP-LLVKDONJSA-N 286.328 0.812 0 40 CCAB CN(C)c1cncc(C2CCN(CCO)CC2)n1 72381355 KTCUNXAXJBDBST-UHFFFAOYSA-N 250.346 0.714 0 40 CCAB CS(=O)(=O)NCC1CCN(C(=O)C(F)(F)F)CC1 43961030 IGWCGFSCKFYMJX-UHFFFAOYSA-N 288.291 0.337 0 40 CCAB CN(C)S(=O)(=O)c1ccc([C@@H]2CNCCN2)cc1 95093699 SCMQVBYBIZRPBW-LBPRGKRZSA-N 269.370 0.171 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)CCO1 97238532 IETGLRRHQKFAFZ-LBPRGKRZSA-N 262.309 0.582 0 40 CCAB CC(C)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1 514289223 GGWYKZJUQFVNKH-ZJUUUORDSA-N 283.353 0.214 0 40 CCAB biogenic,in-vitro NCCCc1nc(CC(=O)N2CCCCC2)no1 95095752 KUWNVHQJGOBPDH-UHFFFAOYSA-N 252.318 0.516 0 40 CCAB C[C@H]1NC(=O)COC12CCN(Cc1ccncc1)CC2 96201480 MXZCEYWGSSIAGJ-GFCCVEGCSA-N 275.352 0.951 0 40 CCAB CC(=O)c1ccc(Cl)c(S(=O)(=O)NCCN)c1 97229246 ZUYXACSNMDKTHN-UHFFFAOYSA-N 276.745 0.780 0 40 CCAB CNC(=O)c1cc2c(nc1NCC1CC1)CCNCC2 96260555 ABMQONRUQWYBOQ-UHFFFAOYSA-N 274.368 0.951 0 40 CCAB O=C1CO[C@H]2CN(C(=O)Cc3cccs3)C[C@@H]2N1 257201301 AHBWVAUKPGITCY-UWVGGRQHSA-N 266.322 0.016 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)CO 252516873 XMJWYDCUERUNGV-HBNTYKKESA-N 259.302 0.026 0 40 CCAB Cc1nc(O)cc([C@H]2COCCN2C(=O)c2ccon2)n1 257283456 OYKINXBVCJTKGU-LLVKDONJSA-N 290.279 0.692 0 40 CCAB O=C(c1cnn2c1CCCC2)N1CC[C@](F)(C(=O)O)C1 262690527 BJZFPFMQXIQRPO-CYBMUJFWSA-N 281.287 0.858 0 40 CCAB COc1nc(CNC(=O)c2cccc(F)c2)nc(OC)n1 575603672 IDZXIWDDJCECCZ-UHFFFAOYSA-N 292.270 0.958 0 40 CCAB Cc1occc1C(=O)NCC(=O)NO[C@H]1CCCCO1 69452712 LFXQTKOCYJFQEE-LBPRGKRZSA-N 282.296 0.892 0 40 CCAB O=C1C[C@@H](N(C(=O)c2cccc(F)c2)C2CC2)C(=O)N1 69484440 PONJFNTUGXUIBQ-LLVKDONJSA-N 276.267 0.845 0 40 CCAB COc1ccc(OCC(=O)NC(C)C)c(C(N)=O)c1 51970802 VIMFIKITVHOXEM-UHFFFAOYSA-N 266.297 0.698 0 40 CCAB COc1cccc(C(=O)N2CC3(CC(=O)N(C)O3)C2)c1 1549162011 MFICUINAYDWOTN-UHFFFAOYSA-N 276.292 0.684 0 40 CCAB COC(=O)C(Sc1nc(C)cc(O)n1)C(=O)OC 1554502586 QVEXWPACVKHCHS-UHFFFAOYSA-N 272.282 0.297 0 40 CCAB CC(C)NC(=O)C(=O)Nc1ccc2c(c1)OCO2 5250949 QNPLFQUSPZXIBV-UHFFFAOYSA-N 250.254 0.878 0 40 CCAB COc1ccc2c(c1)cc(C)c1nn(CC(N)=O)c(=O)n12 12181908 JDGDWYOBTXXPBA-UHFFFAOYSA-N 286.291 0.452 0 40 CCAB O=C(O)CNC(=O)CSc1cnc2ccccc2n1 16545591 UERWFPZWAIIFOL-UHFFFAOYSA-N 277.305 0.923 0 40 CCAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCN(C)CC1 19500626 JRXNPQAWVXIFLK-OLZOCXBDSA-N 294.403 0.551 0 40 CCAB O=CN[C@@H](N1CCOCC1)C(Cl)(Cl)Cl 20254973 IWWKIOTVAJOMJT-LURJTMIESA-N 261.536 0.761 0 40 CCAB in-vitro O=C(O)C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)O 5633864 OHGJJBNQGVQVGP-MRVPVSSYSA-N 255.201 0.483 0 40 CCAB c1ccc2c(c1)C[C@@H](CNc1ccc3nnnn3n1)O2 25569946 ABGYEGJGFGPHFH-JTQLQIEISA-N 268.280 0.935 0 40 CCAB O=C(NCC1CCOCC1)[C@@H]1CN[C@@H]2CCO[C@@H]2C1 2056226155 LSEAEVUWPCLVII-YNEHKIRRSA-N 268.357 0.296 0 40 CCAB Nn1ccc2c(cnc3nc(-c4cccnc4)nn32)c1=O 13693209 VBVCACGYQQRDFL-UHFFFAOYSA-N 279.263 0.215 0 40 CCAB Cn1nccc1C(=O)Nc1sccc1C(N)=O 13655452 PNCVYZAKSKKALI-UHFFFAOYSA-N 250.283 0.833 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@@H](O)c1ccoc1 75171799 XVAMPUOEBHJTHK-SNVBAGLBSA-N 286.309 0.896 0 40 CCAB CCOC(=O)[C@@H]1CCCN(Cn2nc(O)ccc2=O)C1 15231040 CDOWGOGTAXKLNF-SNVBAGLBSA-N 281.312 0.182 0 40 CCAB COCCn1nc(C(=O)Nc2cc(C)on2)ccc1=O 40473775 ONUUCIIWSLZWBW-UHFFFAOYSA-N 278.268 0.438 0 40 CCAB CCS(=O)(=O)NCC(=O)Nc1ccc(F)c(F)c1F 46705135 MMJCLGSXFQMKKP-UHFFFAOYSA-N 296.270 0.982 0 40 CCAB Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cnn1C 2731871 SMRWURIGMCNZQJ-SECBINFHSA-N 287.341 0.214 0 40 CCAB CNC(=O)CSc1nnnn1-c1ccc(OC)cc1 419669 KASYFFOHEBGJHO-UHFFFAOYSA-N 279.325 0.509 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)N1CCCC[C@@H]1C(=O)O 37437625 NMPGKTWYXCIMGU-VHSXEESVSA-N 294.307 0.864 0 40 CCAB COC(=O)C[C@H]1CCC2(OCCO2)[C@@]1(C)C(=O)OC 1615929 PHRYXGMMIMYDCT-BXKDBHETSA-N 272.297 0.882 0 40 CCAB COCCNC(=O)CC1(Cn2cnnn2)CCCCC1 79489939 BZMUPTPCBUUQJA-UHFFFAOYSA-N 281.360 0.776 0 40 CCAB CNC(=O)C1CCN(C(=O)[C@@H]2CCCN(C(C)=O)C2)CC1 42005559 KJYOPBAVVBKUND-CYBMUJFWSA-N 295.383 0.230 0 40 CCAB NC(=O)C1CCN(C(=O)[C@H]2CC=CC[C@@H]2C(=O)O)CC1 873925 WNVISWNODRFHSP-QWRGUYRKSA-N 280.324 0.377 0 40 CCAB COc1cccc(CNn2nnnc2N)c1OC 7541721 RTVAXOOBWIQTPX-UHFFFAOYSA-N 250.262 0.016 0 40 CCAB CCOCc1ccccc1CNC(=O)[C@H]1C[C@H](O)CN1 37762379 CVZKJTINMZFVEU-UONOGXRCSA-N 278.352 0.562 0 40 CCAB Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccn(C)c(=O)c1 24994965 WVFFQEUBLYMWKN-LBPRGKRZSA-N 286.335 0.926 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCc1ccc(OC)cc1 9913987 QDBZDVADSMNQLE-LLVKDONJSA-N 280.324 0.199 0 40 CCAB CCOC(=O)C(NC(=O)Cc1ccccc1)C(=O)OCC 1600986 ZQXKTNKGJNPMEJ-UHFFFAOYSA-N 293.319 0.840 0 40 CCAB Cc1nccn1-c1ccc(CNC(=O)NC[C@@H](C)O)cn1 57128743 FWQBZRZREAILGU-SNVBAGLBSA-N 289.339 0.756 0 40 CCAB COc1ccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)cc1 26420335 MIDSCLPKENAFSY-UHFFFAOYSA-N 262.221 0.233 0 40 CCAB O=C(O)CN1CCN(c2ccc(Cl)cn2)CC1 58022139 VFVKEYFWQCFKIX-UHFFFAOYSA-N 255.705 0.942 0 40 CCAB CC(=O)NCCCNC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 44707266 WUBBMYWVGDPTLD-YGRLFVJLSA-N 292.335 0.857 0 40 CCAB CN1N=C(C(=O)Nc2ccc(-n3cncn3)nc2)CCC1=O 28089432 UHWRXNNSSVHVDY-UHFFFAOYSA-N 299.294 0.209 0 40 CCAB CCCN1C[C@H](NC(=O)C(=O)c2ccco2)CC1=O 19144596 FBJJPSIQXXRUOX-SECBINFHSA-N 264.281 0.589 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccoc3)C[C@@H]21 108528559 GPSDKJDBQYZJHB-STQMWFEESA-N 278.308 0.741 0 40 CCAB COc1ccc(OCCNc2cn[nH]c(=O)n2)cc1 11991024 HPNCMFCXLKQNJC-UHFFFAOYSA-N 262.269 0.664 0 40 CCAB C[C@H]1CN(C(=O)NCC(=O)N2CCCCC2)C[C@H](C)O1 46520221 BGPPJJNDCAAYJP-RYUDHWBXSA-N 283.372 0.818 0 40 CCAB Cc1nccc(CNS(=O)(=O)N2CCCCC2)n1 48673056 LERWXXXTOCFAEP-UHFFFAOYSA-N 270.358 0.605 0 40 CCAB CN1CCO[C@@H](C(=O)NCC(=O)c2cccs2)C1 97230167 WKHIASAGFIPMEU-SNVBAGLBSA-N 268.338 0.378 0 40 CCAB COc1ncnc2c1CN([C@H](C)C(=O)NC1CC1)CC2 65593296 ZJNNHLSBWIFFPS-SECBINFHSA-N 276.340 0.510 0 40 CCAB COCCNC(=O)Cn1c(C)nc2ccccc2c1=O 7390236 ZCLWKHYDQCOTCP-UHFFFAOYSA-N 275.308 0.468 0 40 CCAB COC[C@@H](C)NCC(=O)NCc1ccc(OC)c(OC)c1 7777016 LPURZJWYAJAVFN-LLVKDONJSA-N 296.367 0.945 0 40 CCAB Cc1ccn2ncc(C(=O)NCc3ccnn3C)c2n1 68724006 XUTMMHNQKLGPRL-UHFFFAOYSA-N 270.296 0.701 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)[C@@H]2CCCCO2)CCO1 91293305 FISXSSPMKLZEFM-UWVGGRQHSA-N 257.286 0.258 0 40 CCAB CC(C)S(=O)(=O)NC[C@H]1CCCN(CCC(=O)O)C1 69485328 LAJUFGRDYJFAKI-LLVKDONJSA-N 292.401 0.501 0 40 CCAB Cc1cnn(C2CN([C@@H](C)C(=O)NC[C@@H]3CCCO3)C2)c1 69599023 ILVOQWANIVEQLO-JSGCOSHPSA-N 292.383 0.732 0 40 CCAB CCOCC(=O)Nc1ccc(-n2ccc(C(N)=O)n2)cc1 69663414 KQLJAHXTCLPECA-UHFFFAOYSA-N 288.307 0.946 0 40 CCAB C/C=C/CS(=O)(=O)NC[C@@H](O)CN1CCC(C)CC1 95433038 MUIINMNJUILAKG-ITDFMYJTSA-N 290.429 0.575 0 40 CCAB COC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](C)n1cncn1 95970885 ICLAKXVFXXHRLU-NXEZZACHSA-N 269.301 0.970 0 40 CCAB O=C(NC1CC1)[C@H]1COCC(=O)N1Cc1ccccc1 89834789 ZLBWRPYLRPRLPE-CYBMUJFWSA-N 274.320 0.693 0 40 CCAB CC(=O)N[C@H](C(=O)NCCNc1ncccn1)C(C)C 32913205 KFVDAXKWENWHKJ-NSHDSACASA-N 279.344 0.165 0 40 CCAB CN(C)c1nccnc1C1CCN(S(C)(=O)=O)CC1 72381008 SBIIMJMQLFMACG-UHFFFAOYSA-N 284.385 0.682 0 40 CCAB Cc1nc(CN2CCC[C@H]2CS(N)(=O)=O)oc1C 79311695 ONQZWUXXNWUZLE-JTQLQIEISA-N 273.358 0.544 0 40 CCAB COc1cccc(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)c1 72379544 WUDHTQQMMCZWQA-OAHLLOKOSA-N 292.335 0.341 0 40 CCAB COCC(=O)N1CCC(O)(c2cccnc2F)CC1 72398115 MNQMRDUOGGNLLN-UHFFFAOYSA-N 268.288 0.677 0 40 CCAB O=C(O)CCCn1ccc2c(cnc3ccnn32)c1=O 33893943 CUQGEGYCPOQNSY-UHFFFAOYSA-N 272.264 0.909 0 40 CCAB CCN1CCOC[C@H](Cc2cnc(C(N)=O)cn2)C1 72382930 MTCGDZFHLUEYNE-SNVBAGLBSA-N 264.329 0.086 0 40 CCAB COc1ccc([C@H](N)[C@@](C)(C(N)=O)C(=O)O)cc1OC 71613727 HCQZADCBLHCTML-GWCFXTLKSA-N 282.296 0.280 0 40 CCAB COc1ccc(NC(=O)C(=O)NCc2ccncc2)cn1 40266635 FFOWAUNURIFYFU-UHFFFAOYSA-N 286.291 0.740 0 40 CCAB CNc1ncc2c(n1)CN(CCN1CCCC1)C2=O 46087075 MCWRGCQPRMRJHI-UHFFFAOYSA-N 261.329 0.570 0 40 CCAB O=C1CN(C[C@@H](O)c2ccccc2Cl)CCN1 46037741 AIKKZNFUNKIKGO-LLVKDONJSA-N 254.717 0.805 0 40 CCAB COc1nn(C)cc1C(=O)N1CCC2(CC1)OCCCO2 75156619 DXDCDRZLRCLZRX-UHFFFAOYSA-N 295.339 0.798 0 40 CCAB O=C1C[C@@H](N2C(=O)[C@H]3CCCN3C2=O)CN1C1CC1 328593058 OETCRZNNDIILBA-NXEZZACHSA-N 263.297 0.176 0 40 CCAB C[C@@H]1CCC[C@H](N2CN=C(NS(C)(=O)=O)NC2)[C@@H]1C 40387218 OZPLGMFKXGJMJB-MXWKQRLJSA-N 288.417 0.537 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H](C)S1 89937114 INDOHPFSEGTNTD-IUCAKERBSA-N 275.399 0.935 0 40 CCAB CCN(CC)C(=O)c1cn([C@@H]2CCCNC2)nn1 96516251 ZREQKBPWUKHNFH-SNVBAGLBSA-N 251.334 0.685 0 40 CCAB CN1C[C@H]2CCN(C(=O)c3ccno3)CC[C@H]2S1(=O)=O 96145591 LHGUAQZWCMAPKY-MWLCHTKSSA-N 299.352 0.171 0 40 CCAB O=C(O)Cn1ccn2nc(-c3ccncc3)cc2c1=O 96516353 RECNJTSTIBHOCF-UHFFFAOYSA-N 270.248 0.643 0 40 CCAB NCCOCCOCCNC(=O)OCc1ccccc1 148696171 RPEJOLSCRIIGNT-UHFFFAOYSA-N 282.340 0.905 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2NC(=O)CS[C@@H]2C1 91303820 VFRZUNQGMFJYBO-HTQZYQBOSA-N 258.343 0.837 0 40 CCAB C[C@@H](C(=O)O)N(C)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 54051846 TUBXOFUTRLEVFG-UWVGGRQHSA-N 282.340 0.709 0 40 CCAB O=C(c1ccc2[nH]cnc2c1)N1C[C@H](O)[C@]2(CCCO2)C1 257344283 ZWKVMJUPWSCDEB-ZFWWWQNUSA-N 287.319 0.929 0 40 CCAB CO[C@@]1(CNC(=O)C(=O)Nc2cc(C)on2)CCSC1 96097719 JPXRQPVPOBXZEL-GFCCVEGCSA-N 299.352 0.560 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncnc4sccc34)C[C@@H]2C1=O 866164612 UFMUUUFKIRDGDP-DTORHVGOSA-N 288.332 0.742 0 40 CCAB Nc1nc(Cl)c(N)c(N[C@@H]2C=C[C@@H](CO)C2)n1 95626707 RNURTQFRFNOOPJ-PHDIDXHHSA-N 255.709 0.643 0 40 CCAB in-vitro CCN(C(=O)/C=C/c1ccccc1)[C@@H]1CC(=O)NC1=O 103399394 LHWDUSCJDXGSDN-IDVQTMNDSA-N 272.304 0.963 0 40 CCAB COCc1nc(N)nc(N2N=C(C)CC2(C)C)n1 5757815 GECKYEFFMJHGDF-UHFFFAOYSA-N 250.306 0.965 0 40 CCAB O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1ccncc1 13147348 SADJDRDGZDWLOM-NOOOWODRSA-N 276.292 0.576 0 40 CCAB C[C@@H]1CC(=O)n2c(s/c(=C/c3ccccc3F)c2=O)=N1 16608417 NEZRBXPCKLSXKD-XAPLUZPNSA-N 290.319 0.930 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@@H](C)Cn2cncn2)n1 19573404 RGCGNFYRWYTHBE-JTQLQIEISA-N 262.317 0.296 0 40 CCAB Cc1cnn(C[C@@H]2CN([C@H]3C[C@H](C)OC3=O)CCO2)c1 106665797 KOZYGQUQQISDKH-AVGNSLFASA-N 279.340 0.596 0 40 CCAB COCC(=O)N1CCC[C@@H](N(C)c2ncc(C)cn2)C1 1889104378 GRGFAMVXAIQBFC-GFCCVEGCSA-N 278.356 0.859 0 40 CCAB COCCCNC(=O)c1c(Br)cnn1C 28575975 GFGZGKVSHIWDND-UHFFFAOYSA-N 276.134 0.949 0 40 CCAB CCN(CC(=O)NC)S(=O)(=O)c1cccc(C(C)=O)c1 30436267 MQYYTRFOWIGHRK-UHFFFAOYSA-N 298.364 0.646 0 40 CCAB Cc1cccc(C(=O)NCCCNS(C)(=O)=O)c1O 32769591 QJEZRGWOZRRXOR-UHFFFAOYSA-N 286.353 0.370 0 40 CCAB CCOCCS(=O)(=O)N1CC[C@@H](C(=O)O)[C@@H](C)C1 310772619 UQDSRWYDKANXRT-VHSXEESVSA-N 279.358 0.395 0 40 CCAB COc1ccc(OC)c(-c2cnn3nnnc3n2)c1 4776716 FKSDGUAIKTWHLV-UHFFFAOYSA-N 258.241 0.599 0 40 CCAB O=C(Nn1cnc2ccccc2c1=O)c1cnccn1 5948654 LVPBWYBLMHVYGU-UHFFFAOYSA-N 267.248 0.570 0 40 CCAB O=C(NC[C@@H]1COc2ccccc2O1)N1CCOCC1 40476379 UDJSOPDFXISSMU-LLVKDONJSA-N 278.308 0.868 0 40 CCAB O=C(NC[C@H]1COc2ccccc2O1)N1CCC[C@@H](O)C1 40520650 DZEKDIQFGUIKSX-NEPJUHHUSA-N 292.335 0.993 0 40 CCAB CCn1cc([C@H]2C(C(N)=O)=C(C)Nc3ncnn32)c(C)n1 20606582 WQFUOQVRQDORDQ-NSHDSACASA-N 287.327 0.577 0 40 CCAB CCc1ccccc1NC(=O)CNS(C)(=O)=O 52782014 FNFLNGJXOPQQQP-UHFFFAOYSA-N 256.327 0.737 0 40 CCAB O=C1c2ccccc2S(=O)(=O)N1Cn1cncn1 40000 MRMUXIMVWFHUMN-UHFFFAOYSA-N 264.266 0.080 0 40 CCAB COCc1nc(C(=O)N2CCNC(=O)[C@@H]2C(C)C)cs1 78452294 QDRIMDIZOXXHBR-NSHDSACASA-N 297.380 0.886 0 40 CCAB C[C@@H](C(=O)N1CCC[C@@H]1CC(=O)O)n1cccn1 42144614 KJUDWTGREAVPQO-VHSXEESVSA-N 251.286 0.910 0 40 CCAB COc1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1OC 6645488 CWOMZYRDKOKIHC-NSHDSACASA-N 285.365 0.981 0 40 CCAB Cc1cccc2nc(CSc3n[nH]c(N)n3)cc(=O)n12 7121028 SMGUGNIKVJAWOY-UHFFFAOYSA-N 288.336 0.996 0 40 CCAB Cn1c(O)cc(=O)c2cccc(OC[C@@H](O)C(C)(C)O)c21 1280171 WJEIDEFTSKCCHI-GFCCVEGCSA-N 293.319 0.755 0 40 CCAB CN1CCO[C@@H](CNC[C@@H](O)COc2ccc(F)cc2)C1 106844202 UZEUBKOZWDBLBJ-HIFRSBDPSA-N 298.358 0.486 0 40 CCAB COc1ccc(CCNC(=O)C(=O)NCCN(C)C)cc1 9910025 IRAPBXYPBJPPMD-UHFFFAOYSA-N 293.367 0.032 0 40 CCAB O[C@@]12C[C@H]([C@@H]3CO[C@@H]1O3)n1nc(C(F)(F)F)nc1N2 100602347 JAJQCHRNDZFNPR-VNSQGQJGSA-N 278.190 0.097 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1cccc(O)c1 100352326 CFHYIRNNPSJJFF-BJDJZHNGSA-N 275.260 0.985 0 40 CCAB CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 58818127 ZFNFAWSXXIMOBY-ZDUSSCGKSA-N 262.265 0.855 0 40 CCAB CCc1ccc(S(=O)(=O)N[C@H](CO)C(=O)OC)cc1 36818003 PVIWFAQVAWONNN-LLVKDONJSA-N 287.337 0.061 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)NCCn1ccnc1 48332253 WMWKUIACAUYAPW-LBPRGKRZSA-N 266.345 0.951 0 40 CCAB COc1cccc(-n2c(=O)[nH]c(C)c(CC(=O)O)c2=O)c1 20156500 QPJIHFPMBXGDNH-UHFFFAOYSA-N 290.275 0.470 0 40 CCAB CCOC(=O)CC(=N)NNS(=O)(=O)c1ccccc1 5195517 PNYRFOZLXMPPSK-UHFFFAOYSA-N 285.325 0.400 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N(C)Cc2nccn2C)C1 65612937 YNYPWUVIYZOXCK-NSHDSACASA-N 286.401 0.829 0 40 CCAB COCCC1(C(=O)N[C@H]2CCCCNC2=O)CCC1 96471792 CBFQLVDCBVYPQS-NSHDSACASA-N 268.357 0.978 0 40 CCAB CC[C@@H](C)NC(=O)CSc1n[nH]c(=O)n1C1CC1 8212912 HEHYVOQISVGDQC-SSDOTTSWSA-N 270.358 0.913 0 40 CCAB CCCCS(=O)(=O)N1CCC2(CC1)OCCO2 16990506 CKQFKXPJRVJRIO-UHFFFAOYSA-N 263.359 0.955 0 40 CCAB C[C@H](O)CN1CCN(CC(=O)NC2CCCCCC2)CC1 69652449 OESYCKNSMCCNIY-AWEZNQCLSA-N 297.443 0.824 0 40 CCAB Nc1nc(N)nc(COC(=O)Cc2cccs2)n1 8525840 HYYKDVLLTIIYQT-UHFFFAOYSA-N 265.298 0.383 0 40 CCAB CC[C@@H]1CN(C(=O)CN2CCn3c(C)nnc3C2)CCO1 69950044 IQUJFWCPPXRXRH-GFCCVEGCSA-N 293.371 0.040 0 40 CCAB COC(=O)c1cccc(OCCn2cc(C(N)=O)nn2)c1 95431098 ALHQOOCYQNFCEY-UHFFFAOYSA-N 290.279 0.243 0 40 CCAB CCCCNC(=O)N1CCC[C@@H](N2CCNC2=O)C1 95945370 YOOZWKWDEMJINK-LLVKDONJSA-N 268.361 0.986 0 40 CCAB O=C(N[C@]12CC[C@@H](O)[C@H](SC1)[C@@H]2O)c1ccccc1 4610617 TWFRZCLIGNYBCR-OWTLIXCDSA-N 279.361 0.786 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](CO)[C@@H]1c1ccc2c(c1)OCO2 218147719 HDPKGKXOHBVRTA-TVYUQYBPSA-N 284.333 0.924 0 40 CCAB Cn1ccnc1CN1CC[C@@H](c2cc(CCO)[nH]n2)C1 72385844 ZGALHFABDPZBGC-LLVKDONJSA-N 275.356 0.668 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)[C@@H](C)n1cncn1)C2 72278974 UQHARHJORZDZAT-GHMZBOCLSA-N 274.328 0.475 0 40 CCAB Cc1cccc(C(=O)NCCN2C(=O)[C@@H](C)NC2=S)c1 48642659 SVJKUXFLIJODAC-SNVBAGLBSA-N 291.376 0.830 0 40 CCAB O=C(Cn1[nH]c2ccccc2c1=O)N[C@H]1CCSC1 97553266 XXUCGDKENQWVOA-VIFPVBQESA-N 277.349 0.951 0 40 CCAB C[C@@H](O)[C@@](Cl)(I)S(C)(=O)=O 96520038 ITFDULIGWGOEAZ-QWWZWVQMSA-N 298.529 0.739 0 40 CCAB COC1(CNS(=O)(=O)C2CC2)CCSCC1 252532998 FRANHMUHZSNGJF-UHFFFAOYSA-N 265.400 0.980 0 40 CCAB O=C(c1cc2ccccc2[nH]1)N1CC(N2C(=O)CNC2=O)C1 245026711 NHWMFOUREKFIQL-UHFFFAOYSA-N 298.302 0.544 0 40 CCAB O=C1CCCN1C[C@@H]1CN(c2ncccn2)Cc2ccnn21 253616751 QUCGYXHZBIDENN-CYBMUJFWSA-N 298.350 0.857 0 40 CCAB O=C(CCCn1cncn1)N1CC[C@H](O)[C@]2(CCCO2)C1 257211580 BZKHNQHXWSQABT-JSGCOSHPSA-N 294.355 0.201 0 40 CCAB CCCCNC(=O)[C@@H](C)N1CCC[C@](O)(CN(C)C)C1 585141949 JPANHIVDIYRGPO-HIFRSBDPSA-N 285.432 0.680 0 40 CCAB COCC[C@H]1CO[C@H]2CN(C(=O)c3cnccn3)C[C@@H]12 585094034 ALPSLRMRAHUCSO-GVXVVHGQSA-N 277.324 0.600 0 40 CCAB CN(C)C[C@H](Cc1ccccc1)NC(=O)Cn1cncn1 69617555 NEKPHEVMWDAZPZ-AWEZNQCLSA-N 287.367 0.567 0 40 CCAB O=C1CNC(=O)N1CCCN1CCOc2ccccc21 71824712 OEWUFSKLXTXFLK-UHFFFAOYSA-N 275.308 0.827 0 40 CCAB CN(Cc1ccco1)S(=O)(=O)N1CCOCC1 44896180 JCMAFKYAGJQTQX-UHFFFAOYSA-N 260.315 0.288 0 40 CCAB Cc1cnc(-n2nnc(C(=O)N3CCOCC3)c2C)s1 56907855 KCNCJPFANLAUGT-UHFFFAOYSA-N 293.352 0.813 0 40 CCAB Cc1cccc(C(=O)NC2CCN(CC(N)=O)CC2)c1 12824804 QZBCJYXYSDFYFI-UHFFFAOYSA-N 275.352 0.675 0 40 CCAB CCC[C@H](C)NC(=O)CN1CCC[C@@H]1C(=O)N(C)C 32851151 PLLCIVRVHHOVMI-NWDGAFQWSA-N 269.389 0.844 0 40 CCAB CN(C)CC(=O)N[C@H]1CCc2onc(CN(C)C)c2C1 2055734534 HCZMNZLTSNHETM-JTQLQIEISA-N 280.372 0.271 0 40 CCAB CCc1cnc2c(c1Cl)c(=O)n(C)c(=O)n2C 26420806 RLJBUWFQNDOBNE-UHFFFAOYSA-N 253.689 0.848 0 40 CCAB C[C@H]1C[C@H]1C(=O)NCCC(=O)NCCc1ccccn1 32657791 QYARZDAUIAUYRK-WCQYABFASA-N 275.352 0.903 0 40 CCAB CN1N=C(C(=O)NCc2cccnc2N(C)C)CCC1=O 32688706 SIOLOTORBGVBNF-UHFFFAOYSA-N 289.339 0.372 0 40 CCAB C[C@@H]1CCC[C@H](NC(=O)Cn2ccc(=O)n(C)c2=O)[C@@H]1C 33165239 MBXDEHKDVBGVRQ-UTUOFQBUSA-N 293.367 0.488 0 40 CCAB O=C(CNC(=O)c1cccnc1)NCc1ccco1 22062610 YZJRNUBUFDSSDZ-UHFFFAOYSA-N 259.265 0.721 0 40 CCAB Cn1cc(NC(=O)[C@H](c2ccccc2)n2cnnn2)cn1 79495694 LLHNCACNQQSWKL-LBPRGKRZSA-N 283.295 0.635 0 40 CCAB C[C@H]1CN2C(=O)[C@]1(c1ccccc1)C(=O)NC2=S 6481400 ACMNNIWXLNGAFV-ISVAXAHUSA-N 260.318 0.817 0 40 CCAB CCCCC[C@H](C)NC(=O)C[C@@H]1NC(=O)NC1=O 42852471 SGTKEHRGOILAOC-IUCAKERBSA-N 255.318 0.670 0 40 CCAB NS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 105716039 KAYOFJHFMKOJID-UHFFFAOYSA-N 298.364 0.125 0 40 CCAB CN(C)C(=O)CNC(=O)c1cc(Br)c[nH]1 35180155 HWEHJSOXULZUQH-UHFFFAOYSA-N 274.118 0.595 0 40 CCAB C[C@H](C(=O)N[C@@H]1CCc2nccn2C1)n1cncn1 72278852 SRZLFIQJANPSBG-NXEZZACHSA-N 260.301 0.167 0 40 CCAB O=S(=O)(c1cncc(F)c1)N1CCN2CCC[C@@H]2C1 72277722 WQGHNPIQKYMHTL-LLVKDONJSA-N 285.344 0.689 0 40 CCAB Cc1ccc(OCCN(C)C(=O)[C@@H]2C[C@H](O)CN2)cc1 37802338 VZPFKAXKHIMUKK-JSGCOSHPSA-N 278.352 0.555 0 40 CCAB CCC(C)(C)NC(=O)CN1CCN(c2cnccn2)CC1 58314684 YNQXKMVKWLOYJJ-UHFFFAOYSA-N 291.399 0.903 0 40 CCAB CC(=O)c1c[nH]c(C(=O)NC[C@@H](C)N2CCOCC2)c1 29960091 XHWSMPUUSWPZCY-SNVBAGLBSA-N 279.340 0.668 0 40 CCAB CN(C)C(=O)N1CCN(C(=O)CC2CCNCC2)CC1 38075943 SYVQCNZODPYNCU-UHFFFAOYSA-N 282.388 0.202 0 40 CCAB Cn1c(CSc2nccn2C2CC2)cc(=O)n(C)c1=O 48643596 JSQYITCMKORQTI-UHFFFAOYSA-N 292.364 0.908 0 40 CCAB C[C@@H](C(N)=O)N1CCC(NC(=O)c2ccoc2)CC1 49068347 YOHMUUYLFQFQJW-VIFPVBQESA-N 265.313 0.348 0 40 CCAB CNC(=O)NC(=O)CN(C)c1c(F)cccc1F 49333320 GMYMZWDWZCPGNK-UHFFFAOYSA-N 257.240 0.857 0 40 CCAB CC[C@H](OC)C(=O)NS(=O)(=O)c1ccc(OC)cc1 49460741 ZVRQKTFZGLFLLB-NSHDSACASA-N 287.337 0.925 0 40 CCAB CC(C)[C@H]1NC(=O)N(CC(=O)NCc2ccccc2)C1=O 9689732 LMOMQCQFVLNJNR-CYBMUJFWSA-N 289.335 0.879 0 40 CCAB Cc1nc(N2CCN(C=O)CC2)nc2c1C(=O)CCC2 5274317 OMUYTVDHAGXVND-UHFFFAOYSA-N 274.324 0.582 0 40 CCAB CCn1cc(CN(C)S(=O)(=O)c2cn(C)nc2C)cn1 14226988 AMCCDUSIMXPNCS-UHFFFAOYSA-N 297.384 0.766 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)[C@H]2CC=CCC2)CC1 70016099 WLRMLKZSGYYYIV-GJZGRUSLSA-N 296.411 0.884 0 40 CCAB CCc1ccc(C(=O)O[C@@H]2CC(=O)N(CC(N)=O)C2)cc1 70009859 IRVNCVLVYYVXSH-GFCCVEGCSA-N 290.319 0.492 0 40 CCAB CC(C)n1ccc(=O)nc1SCC(=O)N1CCOCC1 69599268 RDKDJDRVRAMXAX-UHFFFAOYSA-N 297.380 0.775 0 40 CCAB CN(CCNCc1cnc(N2CCOCC2)nc1)C1CC1 71857570 IKGUXABTPUDUDG-UHFFFAOYSA-N 291.399 0.497 0 40 CCAB NC(=O)c1ccc(=O)n(Cc2ccc3c(c2)CCC3)n1 95959843 JUHJJFYNYNYWPC-UHFFFAOYSA-N 269.304 0.879 0 40 CCAB COC(=O)[C@@H]1CN(CCCc2cnn(C)c2)C[C@@H](C)O1 89496895 LHVJTSBOUZWYSA-YPMHNXCESA-N 281.356 0.615 0 40 CCAB CO[C@@H](CNC(=O)[C@@H]1CNC(=O)N1)c1ccccc1 89407039 UAHWOUMRQOHUPE-QWRGUYRKSA-N 263.297 0.172 0 40 CCAB O=C1CCCN1CCCNS(=O)(=O)c1nccs1 89885334 WLAAQYPVKNRWJP-UHFFFAOYSA-N 289.382 0.434 0 40 CCAB O=C1C[C@H](C(=O)NCCCn2cncn2)c2ccccc2N1 89857720 LJDFTTOPLQHMIW-LBPRGKRZSA-N 299.334 0.910 0 40 CCAB O=C1C[C@@H](C(=O)NCCCn2cncn2)c2ccccc2N1 89857719 LJDFTTOPLQHMIW-GFCCVEGCSA-N 299.334 0.910 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1cc(F)ccc1C 62666688 ZHJZFRHGNNFMHZ-RYUDHWBXSA-N 252.289 0.851 0 40 CCAB CC(=O)N(C[C@@H]1CCCCN1C(=O)[C@H](C)N)C1CC1 79417796 WLZQPEZVZSSWKH-GWCFXTLKSA-N 267.373 0.726 0 40 CCAB COC[C@]1(CN)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218072736 BYZSVOQAKOQSBB-HZSPNIEDSA-N 299.392 0.797 0 40 CCAB CC(=O)N[C@@H]1CCCC[C@@H]1N(CC(=O)O)C1CC1 79405166 GGNLZSJAXLXQDL-NEPJUHHUSA-N 254.330 0.983 0 40 CCAB CCn1c(=O)n(CC(=O)NC(C)C)c2cccnc21 72373626 QCSGQHWAKHHIDE-UHFFFAOYSA-N 262.313 0.743 0 40 CCAB CSCC[C@H](NCc1cnc(N(C)C)nc1)C(=O)O 218769929 RQSAKCJETIAQNW-JTQLQIEISA-N 284.385 0.839 0 40 CCAB COc1cc(CNN)cc(I)c1O 199545168 ABFHCFSKDICECS-UHFFFAOYSA-N 294.092 0.969 0 40 CCAB CCN1CCC[C@H](CNS(=O)(=O)C[C@@H]2CCOC2)C1 329306623 XZKVYRLRMMSKIF-CHWSQXEVSA-N 290.429 0.674 0 40 CCAB COc1ccc(CCN2C(=O)N[C@H](CC(=O)O)C2=O)cc1 98063874 HXFUGYUMULRUNX-LLVKDONJSA-N 292.291 0.633 0 40 CCAB CN(C)C(=O)C[C@H]1C[C@H]2CN(C3CCOCC3)C[C@H]2O1 96216108 IIKUYAXLYFSRAZ-IACUBPJLSA-N 282.384 0.733 0 40 CCAB Cn1cnc(C(=O)NCc2ccnc([C@H]3CCCO3)n2)c1 257295829 RABPGBXQTLRCFS-GFCCVEGCSA-N 287.323 0.992 0 40 CCAB O=C(O)CNC(=O)CN1CCOCc2ccccc21 263579710 VDBIGDDAFLUZJW-UHFFFAOYSA-N 264.281 0.224 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)OCCN1CCCCC1 575422089 KVHAFPUZLQOCAE-NSHDSACASA-N 290.385 0.386 0 40 CCAB COc1ccc(OCC(=O)NCCCC(N)=O)cc1 32924341 NBPNQDADDOUUOF-UHFFFAOYSA-N 266.297 0.456 0 40 CCAB CN1N=C(C(=O)NCC(C)(C)N2CCCCC2)CCC1=O 53367509 XCQIWUFWLTUXFP-UHFFFAOYSA-N 294.399 0.975 0 40 CCAB CNC(=O)c1ccc(CN(C)C(=O)[C@H]2C[C@H]2C(=O)O)cc1 37830937 PBPIREDYNJXSLI-NWDGAFQWSA-N 290.319 0.725 0 40 CCAB CCCCS(=O)(=O)NC[C@](C)(O)CCOC 172662407 WJTWDSLUGBUORA-SNVBAGLBSA-N 253.364 0.493 0 40 CCAB COCCNC(=O)NCCn1ccc(C(F)(F)F)n1 96099034 SMVCZTMQKUHSOR-UHFFFAOYSA-N 280.250 0.848 0 40 CCAB CC(=O)N1Cc2cn(C)nc2[C@H](C(=O)NC(C)C)C1 19701452 GLRMEOSSXYGSJN-LLVKDONJSA-N 264.329 0.390 0 40 CCAB COc1cccc(CNC[C@@H]2COC[C@@H](OC)[C@H]2O)c1F 643585488 PJNPBEHYSKOSJY-KYOSRNDESA-N 299.342 0.946 0 40 CCAB Nc1ncc(Br)cc1N1CCNCC1 575623934 BYYVMVYCARVHND-UHFFFAOYSA-N 257.135 0.836 0 40 CCAB Cc1noc(CNC(=O)[C@@H]2CCc3[nH]cnc3C2)n1 225511597 BQJIRALDWQSXMZ-MRVPVSSYSA-N 261.285 0.522 0 40 CCAB Cc1nc(C(=O)N2CC[C@@H]3NC(=O)CC[C@@H]32)cs1 1565548358 CAXRXXMCKUIREA-WPRPVWTQSA-N 265.338 0.945 0 40 CCAB CCC(=O)N[C@@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1 2055729918 CDWFZDUCRWPUTP-GHMZBOCLSA-N 293.367 0.625 0 40 CCAB CCN(CC(=O)NC)S(=O)(=O)N(C)C1CCCCC1 30436500 NVUOYPFYQPEWON-UHFFFAOYSA-N 291.417 0.564 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1 40460967 AABYFUFQVYZXAX-UHFFFAOYSA-N 282.365 0.558 0 40 CCAB CCNC(=S)NNC(=S)NCc1ccco1 2797484 LPGGYSRMRQHNPV-UHFFFAOYSA-N 258.372 0.643 0 40 CCAB Cc1cccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)n1 41818722 LQNKXFRDNMMOCK-JTQLQIEISA-N 283.353 0.753 0 40 CCAB COCCN(CC(=O)OC)C(=O)[C@@H](C)n1nc(C)cc1C 78711137 LNZPZUNNNODNLA-GFCCVEGCSA-N 297.355 0.709 0 40 CCAB CC[C@H](CO)NC[C@@H](O)COc1ccc(C(C)=O)cc1 2684803 BJZSKZVIWNGLGH-ZIAGYGMSSA-N 281.352 0.989 0 40 CCAB NC(=O)c1ccc(NC(=O)COC(=O)c2ccccn2)cc1 3507594 MMJSRRPPCDFCAK-UHFFFAOYSA-N 299.286 0.976 0 40 CCAB CCO[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 4537897 OSPOBRCWZOKNRC-SRVKXCTJSA-N 258.270 0.799 0 40 CCAB CC[C@@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 4763176 YUUGKJGNJNCMLU-ICCXJUOJSA-N 293.367 0.278 0 40 CCAB O=C(O)c1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 35347450 FXNAWQBBWCVEAH-SNVBAGLBSA-N 283.305 0.302 0 40 CCAB CC(C)(C)n1ncc2c(=O)n(CCC(=O)O)cnc21 26421642 RADJRQSZXBYAED-UHFFFAOYSA-N 264.285 0.823 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](N)C1 20256128 GREYTUOJGPXGGN-SECBINFHSA-N 259.331 0.403 0 40 CCAB O=C(Nc1ccccn1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100474519 KPBSPXREIUMXDK-HLFFCZDVSA-N 260.249 0.674 0 40 CCAB COCCNC(=O)c1c[nH]c2c(OC)cccc2c1=O 44900773 OISWYBNDHWTWST-UHFFFAOYSA-N 276.292 0.913 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)C1 44916036 RFZRWAPLRGHDDA-LBPRGKRZSA-N 274.320 0.959 0 40 CCAB COc1ccc(CN2C(=O)[C@H]3C=NN[C@H]3C2=O)cc1 100569151 UHHYKWJGQOZHDE-WDEREUQCSA-N 259.265 0.138 0 40 CCAB O=C(O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 100135397 DLXXALMFLHHCTQ-MZFCOBPBSA-N 295.291 0.336 0 40 CCAB in-vitro NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCOC2)cc1 48263783 KAJNGZRVZUPZJE-SECBINFHSA-N 284.337 0.100 0 40 CCAB Cn1cc(C(=O)Nc2ccc(-n3cncn3)nc2)cn1 28089205 FSOWULMHVGCHJY-UHFFFAOYSA-N 269.268 0.648 0 40 CCAB CCC1=C(C(=O)OC)[C@@H](c2cccnc2)n2nnnc2N1 45896040 TUVUVVFGSIQDMO-LLVKDONJSA-N 286.295 0.920 0 40 CCAB COc1ccc(F)cc1[C@H](C)NC(=O)[C@H]1C[C@H](O)CN1 37043576 WSPIYGYIVBKHAH-PTOFAABTSA-N 282.315 0.734 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2nccnc2N)C1 3508535 PQCQRHOSSUDKRS-NXEZZACHSA-N 292.339 0.720 0 40 CCAB CN1CCN(Cc2cccn2CCN2CCOCC2)CC1 19361699 MVGHSVXTOQFDBP-UHFFFAOYSA-N 292.427 0.568 0 40 CCAB CCOC(=O)[C@@H](C)NC(=O)CN1CCSC1=O 49118638 QXUKAJSRCROUGF-SSDOTTSWSA-N 260.315 0.223 0 40 CCAB O=S1(=O)CC[C@@H](S(=O)(=O)NC2CCCCC2)C1 6184598 SOKOUYKUUXMQNF-SNVBAGLBSA-N 281.399 0.426 0 40 CCAB COc1cccc(/C=c2\sc3n(c2=O)CCN=3)c1 5372414 LQZJMCTVTWCKCX-FLIBITNWSA-N 260.318 0.380 0 40 CCAB CCOC(=O)[C@@H](NC(C)=O)C(=O)Nc1ccc(OC)cc1 6463697 JPIUBWRKFQNKHY-LBPRGKRZSA-N 294.307 0.702 0 40 CCAB COCc1ccc(C(=O)NCCNC(C)=O)cc1 14230655 MYFZMOHTGVAMBU-UHFFFAOYSA-N 250.298 0.699 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(C(=O)C3(c4ccccc4)CC3)C2)N1 72290720 OZRACTRECSVYRW-INIZCTEOSA-N 299.330 0.529 0 40 CCAB CCN1CCN(c2ccccc2-n2cnnn2)CC1 15085301 WCGBPCFFUAKAOL-UHFFFAOYSA-N 258.329 0.804 0 40 CCAB O=C(OC[C@H]1OC=C[C@@H](O)[C@@H]1O)c1ccccc1 4977697 DIEYDTYJOXFFJG-UTUOFQBUSA-N 250.250 0.478 0 40 CCAB O=C(C1=NNc2ccccc2S1(=O)=O)N1CCCC1 62592026 DORQYFSBYOTLLU-UHFFFAOYSA-N 279.321 0.822 0 40 CCAB Cn1cc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cn1 15933528 COVARFDIDWNVSA-QWRGUYRKSA-N 265.313 0.927 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@H]1Cn1cc(C)cn1 71869889 ANEMAVUSJJPJQT-LBPRGKRZSA-N 299.396 0.617 0 40 CCAB Cc1sc2nc(C)n(CC(N)=O)c(=O)c2c1C 19988114 XSARDRPSAXPJQG-UHFFFAOYSA-N 251.311 0.869 0 40 CCAB CN1[C@H]2CCNCC[C@@H]2Oc2ccccc2S1(=O)=O 306141870 WITSVJGFVIDTNB-QWRGUYRKSA-N 282.365 0.820 0 40 CCAB NC1(CC(=O)N2CCN(C3CC3)C(=O)C2)CCC1 97229045 YPDJJAGHWUCEKJ-UHFFFAOYSA-N 251.330 0.091 0 40 CCAB Cc1cscc1C(=O)N1CCN(C(=O)[C@@H](C)O)CC1 95980254 HFUWHUCVLFSDIM-SNVBAGLBSA-N 282.365 0.722 0 40 CCAB CC(C)CN1CCO[C@@H](COC(=O)c2ccnn2C)C1 76020427 IBHINSQLVINICD-GFCCVEGCSA-N 281.356 0.934 0 40 CCAB CNC(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1 408977878 YRUPRWWCVYQJGP-UHFFFAOYSA-N 282.259 0.637 0 40 CCAB Cc1noc(C)c1CCC(=O)N[C@@H]1CCS(=O)(=O)C1 62631811 WXPKCPDXSIJERH-SNVBAGLBSA-N 286.353 0.527 0 40 CCAB O=C(NC1CCN(C(=O)C2CC2)CC1)[C@@H]1CCCO1 32908668 GIIKZOBLYQQAJM-LBPRGKRZSA-N 266.341 0.683 0 40 CCAB NCC(=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)C1 79392805 SYRBSZAIBUJIMB-ZDUSSCGKSA-N 291.351 0.863 0 40 CCAB COc1cccc(N2Cc3nc(=O)n(C)n3C2=O)c1 32100318 LFRITGCIIVXMTD-UHFFFAOYSA-N 260.253 0.579 0 40 CCAB CCOC(=O)C1(C(=O)OCC)C[C@H]1S(=O)(=O)CC 217966477 JQINMHHALFMANO-MRVPVSSYSA-N 278.326 0.306 0 40 CCAB CC(=O)N1CCC[C@H](c2cc(CCO)n(C)n2)C1 72382178 FFQZYXADASSTIE-NSHDSACASA-N 251.330 0.681 0 40 CCAB CN1CCN(Cc2ccccc2)[C@@H](CC(=O)O)C1=O 42784286 FNHJJLTYQXBIBO-LBPRGKRZSA-N 262.309 0.804 0 40 CCAB CCN1CCC[C@@H](CNS(=O)(=O)C[C@@H]2CCOC2)C1 329306627 XZKVYRLRMMSKIF-QWHCGFSZSA-N 290.429 0.674 0 40 CCAB COC[C@@H](O)CN(C)[C@H](C)C(=O)N1CCC(C)CC1 96424659 WFRVBHRNIPKIRM-OLZOCXBDSA-N 272.389 0.573 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1CN1CCCC1=O 95395123 CUXSFRRSCRWEDB-JTQLQIEISA-N 260.359 0.423 0 40 CCAB Cc1cccc(CN2CCN(C)C[C@@H](C(=O)N(C)C)C2)n1 257225294 FFQQNFGSHVKANT-CQSZACIVSA-N 290.411 0.842 0 40 CCAB Cc1cnn(CC(=O)N2CC[C@H](O)[C@@H](N(C)C)CC2)c1 257207393 BHNUNZKPYNIKEY-STQMWFEESA-N 280.372 0.105 0 40 CCAB CN(C(=O)CC1(O)CCCCC1)[C@@H]1CCC[C@@H](O)[C@@H]1O 257262556 LLXACMVSCNDAFV-YRGRVCCFSA-N 285.384 0.804 0 40 CCAB CCn1cc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cn1 43645323 CYBRKHXRALGXPZ-QMMMGPOBSA-N 272.330 0.212 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)C[C@H]3CCCO3)CCO2)n1 83829869 QMJVYIXZVMDVNG-GHMZBOCLSA-N 294.355 0.836 0 40 CCAB COc1cc(C(=O)NCCCS(N)(=O)=O)ccc1C 40382807 ZUSROKSEWXPTHU-UHFFFAOYSA-N 286.353 0.412 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2ncc(Br)cn2)C1 1888834528 CRKQOUZJNIZDHR-SECBINFHSA-N 289.108 0.643 0 40 CCAB CC(C)[C@H](N)C(=O)N(C)CC(C)(C)S(C)(=O)=O 225562662 FCHFKDXLGAMCAD-VIFPVBQESA-N 264.391 0.251 0 40 CCAB C[C@@H]1CCc2n[nH]c(C(=O)N3CCS(=O)(=O)CC3)c2C1 12146916 NYDUJNDGSUGROH-SECBINFHSA-N 297.380 0.405 0 40 CCAB O=S1(=O)N=C(N2CCNCC2)c2ccccc21 70380 JPBXIPJNXUMSSQ-UHFFFAOYSA-N 251.311 0.041 0 40 CCAB in-vitro CO[C@@H]1COC[C@@H](CNCc2cncc(C)c2)[C@@H]1O 643913092 WZBFSIUFKVGWKS-MCIONIFRSA-N 266.341 0.502 0 40 CCAB O=S(=O)(NC1CCN(c2cnccn2)CC1)C1CC1 1888864311 MUIWADULBCGAHT-UHFFFAOYSA-N 282.369 0.527 0 40 CCAB COC(=O)c1cc(N2CCOCC2)nc(Cl)n1 3122426 CDCIGVQBAPSRTQ-UHFFFAOYSA-N 257.677 0.753 0 40 CCAB CC(C)C[C@@H](NC(=O)CN1CCCC1=O)C(=O)O 20258211 JBVQRCHOUSZJKS-SECBINFHSA-N 256.302 0.224 0 40 CCAB O=C(NCCCn1cccn1)NCCCn1cccn1 31661076 IJHWPNWNPGGKNJ-UHFFFAOYSA-N 276.344 0.859 0 40 CCAB CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccnn1C 20607179 YJHOIPKPXZOALY-LLVKDONJSA-N 288.311 0.864 0 40 CCAB O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@@H]1CCOC1 40929013 CYPWIAVWVUTTGU-VXGBXAGGSA-N 263.293 0.835 0 40 CCAB COc1ccccc1CC(=O)N1CCO[C@H](CN)C1 41161917 JIAHKHILBPHDEP-GFCCVEGCSA-N 264.325 0.424 0 40 CCAB C[C@@H](Cc1ccco1)NS(=O)(=O)N1CCOCC1 32825808 VDYPUUUMYZRGBR-JTQLQIEISA-N 274.342 0.377 0 40 CCAB COC(=O)c1cc(NCC(=O)NC(N)=O)c(F)cc1F 32803969 GYDTUQLSOHJGTP-UHFFFAOYSA-N 287.222 0.358 0 40 CCAB CC(=O)O[C@]12C=CC(=O)N1c1ccccc1C(=O)O2 103755 PEBATMLUABVPGO-ZDUSSCGKSA-N 259.217 0.977 0 40 CCAB Nc1nnc(SCC(=O)Nc2nncs2)s1 2766498 CEMOZUDSZHWYLK-UHFFFAOYSA-N 274.356 0.703 0 40 CCAB CCCc1cc(C(=O)OCC(=O)N2CCNC2=O)[nH]n1 22978383 JNJLVKIZWBICNS-UHFFFAOYSA-N 280.284 0.071 0 40 CCAB CCCn1c(S[C@H](C)C(=O)NC2CC2)n[nH]c1=O 7531696 CQUIVXXJGHYCQA-SSDOTTSWSA-N 270.358 0.741 0 40 CCAB Nc1cccc2c1CN([C@H](CCC(=O)O)C(=O)O)C2=O 34580857 DVFZIZCDDQITQV-SNVBAGLBSA-N 278.264 0.543 0 40 CCAB in-vitro O=S1(=O)CCN2C=C(Br)C=CC2=N1 3219060 UKBKGRDOORPDAF-UHFFFAOYSA-N 263.116 0.836 0 40 CCAB CN1N=C(C(=O)NOCc2ccccc2)CCC1=O 25038723 BLKMVAZHRPYBSL-UHFFFAOYSA-N 261.281 0.843 0 40 CCAB COc1ccc(S(=O)(=O)NC(C)C)cc1-n1cnnn1 1423893 DZHNAEHRULMQOG-UHFFFAOYSA-N 297.340 0.358 0 40 CCAB CCS(=O)(=O)Nc1cccc(C(=O)NCCN(C)C)c1 44006977 FPQREIIKFWDTQT-UHFFFAOYSA-N 299.396 0.740 0 40 CCAB OC[C@@]12[C@@H]3[C@H]4[C@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 100716920 GKFSJWRNCCEHKK-BWBIBXAZSA-N 285.137 0.607 0 40 CCAB CC(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1 44442915 ACFZHEGLLAWHOB-UHFFFAOYSA-N 265.313 0.525 0 40 CCAB COc1cccc(CNCCNC[C@@H](C)O)c1OC 22075966 OVRBAXJEYKAYRA-LLVKDONJSA-N 268.357 0.764 0 40 CCAB C[C@@H](OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(N)=O 10595152 WDZVXEVDPFMJPU-ZCFIWIBFSA-N 292.213 0.284 0 40 CCAB COC(=O)[C@@H](C)NS(=O)(=O)Cc1ccccc1 12804173 XQJHXGRZYLVHAR-SECBINFHSA-N 257.311 0.668 0 40 CCAB Cc1cc(C)n2nc(SCC(=O)N(C)C)nc2n1 3450287 AQZMZPWMKVYCMS-UHFFFAOYSA-N 265.342 0.921 0 40 CCAB Cc1nnc(CNC(=O)c2cc(CC(C)C)n[nH]2)n1C 69918400 LRKFEWKOEXGXID-UHFFFAOYSA-N 276.344 0.975 0 40 CCAB Cc1nc(CN2C(=O)C(=O)N(C(C)C)C2=O)oc1C 48986893 FJDPPRWHJWYRPZ-UHFFFAOYSA-N 265.269 0.991 0 40 CCAB O=C(NCCc1nnc2ccccn12)[C@@H]1CCOC1 49340940 HUMVZMSIPFMAQF-SNVBAGLBSA-N 260.297 0.425 0 40 CCAB O=C(NCCOCCOCCO)OCc1ccccc1 8700309 IVKHGEFIYNDLAH-UHFFFAOYSA-N 283.324 0.938 0 40 CCAB O=C(CCNc1ncccn1)NCc1ccccn1 13735309 VVELZCQKMRRBGI-UHFFFAOYSA-N 257.297 0.990 0 40 CCAB NC(=O)[C@H]1C[C@H](O)CN1Cc1ccc(Cl)cc1 65624730 PQNQJUVWNCQEJF-WDEREUQCSA-N 254.717 0.761 0 40 CCAB CC1=C(C(N)=O)[C@H](c2cn(C)nc2C)n2ncnc2N1 6921579 FVOWBKKZSSPABP-JTQLQIEISA-N 273.300 0.094 0 40 CCAB Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)NC(C)C 69521364 KREPKLNZLRGLKG-UHFFFAOYSA-N 262.313 0.707 0 40 CCAB COCCNC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 17321504 UKIMVFQOGHFKSO-UHFFFAOYSA-N 291.307 0.115 0 40 CCAB O=C1OCC[C@H]1N1CCN(C[C@H](O)c2ccccc2)CC1 69697920 MRMXKVZOIKFSGD-CABCVRRESA-N 290.363 0.653 0 40 CCAB O=C(c1cccnc1)N1CCN([C@H]2CCC[C@H]2O)CC1 95381654 HBOVQGJZSAQJHM-UONOGXRCSA-N 275.352 0.753 0 40 CCAB CCN(CC)CC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1 96420010 QZGFHIFHJVDJIA-RYUDHWBXSA-N 290.429 0.800 0 40 CCAB O=C(NC[C@@]1(O)CCOC1)c1ccn(C2CCCC2)n1 95438457 HNFUXGKVOMUNPI-AWEZNQCLSA-N 279.340 0.879 0 40 CCAB CS(=O)(=O)CCCN[C@H]1CCCN(c2cccnn2)C1 71859725 AVVUWEYARAAHEU-LBPRGKRZSA-N 298.412 0.470 0 40 CCAB Cc1ccc(C)c(COC(=O)C[C@@H]2NC(=O)NC2=O)c1 95466492 GMBBEIOORHFMLT-NSHDSACASA-N 276.292 0.945 0 40 CCAB C[C@@H]1CCO[C@H]1C(=O)N[C@H](C(N)=O)c1ccc(F)cc1 97146932 BAPGVHWJHISGSF-JFUSQASVSA-N 280.299 0.893 0 40 CCAB COCc1cccc(C(=O)N2CCOC[C@H]2C(=O)O)c1 88375868 SUOZCVJGPHOBQB-LBPRGKRZSA-N 279.292 0.759 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)Cn1cncn1 95953212 IQFNIIQZGWNPPF-ZETCQYMHSA-N 285.329 0.250 0 40 CCAB Cc1nc(S(=O)(=O)N[C@H]2CCCC[C@@H]2CN)cn1C 89108115 IMNSIVCKRCJSNO-MNOVXSKESA-N 286.401 0.524 0 40 CCAB O=C1CC[C@@H](NC(=O)C2CCCCCC2)C(=O)N1 89755880 JOZOMLBTFDIUTQ-SNVBAGLBSA-N 252.314 0.878 0 40 CCAB C[C@@H]1CN(C(=O)NCCNc2cnccn2)CCO1 89941138 RTBOLAGNENPVEN-SNVBAGLBSA-N 265.317 0.319 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)c3c(C)noc3C)CCO2)n1 76044975 CJRXTNLHEWPRFX-JTQLQIEISA-N 291.311 0.932 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)C3CCOCC3)CCO2)n1 76044788 OQXYZLIHVQZCLL-NSHDSACASA-N 280.328 0.440 0 40 CCAB CCOC(=O)N1N=C(N)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 35269889 QPGYUAXVMWLYLW-RKDXNWHRSA-N 298.343 0.966 0 40 CCAB CN1CCN(C(=O)[C@H]2CCC(=O)NC2)Cc2ccccc21 68858337 HYACPAPACBEGOR-LBPRGKRZSA-N 287.363 0.991 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(CO)C(=O)O)cc1 217991171 JDOUTEHEWRKYAO-ZYHUDNBSSA-N 270.306 0.604 0 40 CCAB O=C(NCCO)c1ccc(Nc2ncccn2)cc1 79492651 MEVYJQMIONISRA-UHFFFAOYSA-N 258.281 0.942 0 40 CCAB COCCNC(=O)C(=O)Nc1cc(F)ccc1C 42646102 KYJAVVLVEMPTBH-UHFFFAOYSA-N 254.261 0.835 0 40 CCAB CO[C@@H]1C[C@H]2CN(C(=O)c3cnc(C)cn3)CCN2C1 96249528 GBKMQTVVSKTGIL-NWDGAFQWSA-N 276.340 0.330 0 40 CCAB C[C@]1(F)CNCCN(S(=O)(=O)CCC2CC2)C1 335170656 PCVHAORTBCCZNL-NSHDSACASA-N 264.366 0.750 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CCN(CC(=O)NCC2CCC2)CC1 96441468 XMNNBXBVVRFHMG-OCCSQVGLSA-N 293.411 0.703 0 40 CCAB Cn1nccc1C(=O)N[C@H]1CCC(=O)N[C@H]1C1CC1 239352663 ACYHZSHEYKZVNK-CABZTGNLSA-N 262.313 0.207 0 40 CCAB O=C(C[C@H]1CC(=O)Oc2ccccc21)Nc1nnn[nH]1 95476353 ZENQQENDDBJCHI-ZETCQYMHSA-N 273.252 0.621 0 40 CCAB CC(C)NC(=O)[C@H]1Cn2ccnc2C2(CCNCC2)O1 96243666 HUNNZYDUOARBOP-LLVKDONJSA-N 278.356 0.385 0 40 CCAB NC(=O)CN1CCO[C@@H](COc2ccccc2)C1 145978883 UAGHKJWBPAKTOJ-GFCCVEGCSA-N 250.298 0.252 0 40 CCAB CCN1CC[C@H](NC[C@H]2CCCS2(=O)=O)[C@H](C)C1 245339454 SYFKPUVDHOPKDG-UPJWGTAASA-N 274.430 0.884 0 40 CCAB Cc1nc2ccccn2c1CC(=O)N1CCNC(=O)C1 257221613 DPVPXOSTJVUALV-UHFFFAOYSA-N 272.308 0.144 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(CN)CO 252515620 MFPVUQGGZJWBJX-UTUOFQBUSA-N 273.329 0.274 0 40 CCAB CN1CCN(Cc2ccc(F)cc2)C[C@H](C(N)=O)C1 257201597 AIGYOZIWUQCMCQ-GFCCVEGCSA-N 265.332 0.675 0 40 CCAB O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1cncs1 257313601 UTICPZIMLRNSMX-CKYFFXLPSA-N 297.380 0.097 0 40 CCAB O=C(CC1CCCC1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257213230 CGRRAZRGGSOBHI-ZIAGYGMSSA-N 282.384 0.471 0 40 CCAB COCCNc1ncnc2c1ccc(=N)n2CCOC 253472432 MERIVUQJSVIYNG-UHFFFAOYSA-N 277.328 0.615 0 40 CCAB CCCOc1ccc(C(=O)OC[C@H](O)CO)cc1N 669367651 DNFARHCUIYHGIR-SNVBAGLBSA-N 269.297 0.568 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)/C=C/CN(C)C)[C@H]1O 585290490 WYEJYXLDCFXLBN-BYNAWZOMSA-N 256.346 0.101 0 40 CCAB CCN(CC)CCCNC(=O)c1c(N)cnn1CCF 685936052 CCQLBYXGCHEVJV-UHFFFAOYSA-N 285.367 0.897 0 40 CCAB CCCS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1 36719864 URVMYZCMDMIJIK-UHFFFAOYSA-N 292.382 0.163 0 40 CCAB Cc1cccc(C)c1OCC(=O)N1CCOC[C@H]1C(=O)O 88374363 ULOTUHUPHUVOQM-LBPRGKRZSA-N 293.319 0.994 0 40 CCAB CS(=O)(=O)N1CC[C@H](Cc2nccnc2Cl)C1 205700634 CXOTZVVZUXXTTQ-MRVPVSSYSA-N 275.761 0.954 0 40 CCAB c1cnc(N2CCN(c3ccn4nccc4n3)CC2)nc1 1889138834 UUQPNKWFGYAEEF-UHFFFAOYSA-N 281.323 0.846 0 40 CCAB CC(C)C[C@@H](C(=O)O)N1CC[C@H](N2CCOCC2)C1 629485411 VFNXRJFMRNPVKJ-STQMWFEESA-N 270.373 0.892 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@@H]3C[C@@H]32)cc1C(=O)O 366514368 JVSUMRUOGFWFNA-NWDGAFQWSA-N 297.332 0.855 0 40 CCAB O=C(NCC[C@@H](O)c1ccoc1)C(=O)NCc1ccco1 253407500 WMUYPURDFFJBPL-GFCCVEGCSA-N 292.291 0.729 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)c1csc(C(C)C)n1 1548448187 UAISFMHHQMTUDL-PSASIEDQSA-N 269.370 0.983 0 40 CCAB CC(=O)OC(C)(C)C(=O)N1CCCN([C@@H]2CCOC2)CC1 1565523319 KJLVVRVPWZTIOP-CYBMUJFWSA-N 298.383 0.651 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)c1csnn1)CC2 1565552497 XJHGIHATQCBRHK-QMMMGPOBSA-N 296.352 0.048 0 40 CCAB Cc1cc(NC(=O)CSc2nncn2C)no1 128199 GZGBDUWWUDJDEJ-UHFFFAOYSA-N 253.287 0.842 0 40 CCAB CC(=O)Nc1no[n+]([O-])c1C(=O)Nc1ccc(C)cc1 1423550 PEGDFQXYBYENFJ-UHFFFAOYSA-N 276.252 0.827 0 40 CCAB NC1=NC(=O)C[C@H](C(=O)NCCc2ccccc2)S1 4698553 NCUARQUPUKJTAG-SNVBAGLBSA-N 277.349 0.692 0 40 CCAB Cc1cn2nnc(C(=O)NCc3ccccn3)c2c(=O)[nH]1 206634128 XSSOUCVJEZRGNN-UHFFFAOYSA-N 284.279 0.051 0 40 CCAB COc1cc2c(cc1/C=C1/NC(=S)NC1=O)OCO2 530408 BYPXZUXELXOYPU-FARCUNLSSA-N 278.289 0.769 0 40 CCAB CN(CCCNC(=O)C[C@H]1C=CCC1)S(C)(=O)=O 40089385 CJCKLKVNIRSHBG-NSHDSACASA-N 274.386 0.740 0 40 CCAB CCS(=O)(=O)N1CCC(NCc2cnn(C)c2)CC1 20202555 AQPXMGLDZINDSE-UHFFFAOYSA-N 286.401 0.324 0 40 CCAB Cc1ccnc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)c1 40489033 OJMMQUDNZAXOPK-SNVBAGLBSA-N 283.353 0.753 0 40 CCAB COC(CNC(=O)c1n[nH]c2c1CCCC2)OC 20848999 CEUMDXCUEFJEIE-UHFFFAOYSA-N 253.302 0.637 0 40 CCAB CN1CCN(NS(=O)(=O)c2cccs2)CC1 352666 UETMPJKFJIAYFF-UHFFFAOYSA-N 261.372 0.189 0 40 CCAB COc1ccc(CNC(=O)[C@@H](CC(C)C)NC(N)=O)cn1 32882588 HCYVNTHDRCKGGR-LLVKDONJSA-N 294.355 0.789 0 40 CCAB CCCNC(=O)CNC(=O)[C@H]1COc2ccccc2O1 22692322 ABJYLNSZLSFEEQ-GFCCVEGCSA-N 278.308 0.469 0 40 CCAB CC[C@@](C)(CNS(C)(=O)=O)N1CCOCC1 42169074 JSJQKICEYFYWSA-JTQLQIEISA-N 250.364 0.037 0 40 CCAB COc1ccccc1CNC(=O)c1ccc(=O)n(C)n1 7305503 NCHCOTQOVQWEMD-UHFFFAOYSA-N 273.292 0.719 0 40 CCAB Cc1nc2oc(=O)c3nnsc3c2c(=O)n1C 1416788 TWJSBPJRFJIJNF-UHFFFAOYSA-N 250.239 0.200 0 40 CCAB COc1cc2c(cc1OC)CN(CC(N)=O)CC2 3210557 FWEUYDFGNVCLJQ-UHFFFAOYSA-N 250.298 0.547 0 40 CCAB biogenic CCCSCC(=O)NCC(=O)NCC(F)(F)F 57006783 CIFRFXQRPAUHCE-UHFFFAOYSA-N 272.292 0.924 0 40 CCAB COC(=O)/C=C(/C)NCCN/C(C)=C\C(=O)OC 101478278 KVIZCXFFRJWUPX-XOHWUJONSA-N 256.302 0.319 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 3355929 QMBSEHPTXYDUHE-UHFFFAOYSA-N 299.226 0.948 0 40 CCAB CNS(=O)(=O)c1ccc(CNC(=O)N2CCC2)cc1 44968314 LYNWJLQPLJXXPR-UHFFFAOYSA-N 283.353 0.510 0 40 CCAB CO[C@@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@H]1N2C(N)=O 104169388 XPKFKYCMXOMBQD-BTBJDOIZSA-N 292.291 0.329 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@H]2CCCO2)c(=O)[nH]1 28090016 WHUWTJSOMYPNTB-LLVKDONJSA-N 250.298 0.787 0 40 CCAB CC(=O)NCCNC(=O)c1cccc(C(=O)O)c1 36746657 FQEQXZWLLYMGDQ-UHFFFAOYSA-N 250.254 0.251 0 40 CCAB Cc1cnc(N2C[C@H](O)[C@@H](N3CCCC3)C2)nc1N(C)C 65468935 ULMYUNDNKBOSES-STQMWFEESA-N 291.399 0.496 0 40 CCAB Cc1ccccc1-c1nnn(CC(=O)N2CCNC2=O)n1 5326839 HRCFBRZLOROFSN-UHFFFAOYSA-N 286.295 0.200 0 40 CCAB CCOC(=O)[C@H](NC(C)=O)C(=O)Nc1ccc(F)cc1 6463633 HLTMEDGGWXRVTJ-LLVKDONJSA-N 282.271 0.832 0 40 CCAB O=C(NCc1cccnc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 5452492 GKUBATSLOBDROU-UHFFFAOYSA-N 296.286 0.541 0 40 CCAB COc1ccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)cc1 6669621 VIVAZFLKTWZSFP-WDEREUQCSA-N 298.389 0.555 0 40 CCAB COc1ccc(Cl)cc1CC(=O)OCC(N)=O 7517904 IFMWFVGVVADVSG-UHFFFAOYSA-N 257.673 0.920 0 40 CCAB Cc1ccc(N2CCCN(C(=O)[C@@H]3CCOC3)CC2)nn1 69740473 NUJRPEWLYTXVME-CYBMUJFWSA-N 290.367 0.860 0 40 CCAB CC(C)N1C(=O)CO[C@H]2CN(C(=O)C3CC3)C[C@H]21 67897564 GGUGOVVMUZSYEC-MNOVXSKESA-N 252.314 0.243 0 40 CCAB biogenic,in-vitro C[C@@H](O)CN1CCC(CNCc2nnnn2C2CC2)CC1 69846487 RYPSHWPGJXQOEF-LLVKDONJSA-N 294.403 0.190 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)n1cnnn1 95480826 VSTQWKSKQGJUHD-CHWSQXEVSA-N 287.323 0.558 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1COCCN1 88370435 FGJHLAKAGVMUFY-LLVKDONJSA-N 278.308 0.362 0 40 CCAB Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(C)C[C@@H]1C 89534304 VMXJFGRGJDQCOB-QMMMGPOBSA-N 290.323 0.601 0 40 CCAB CNC(=O)C1(NC(=O)c2ccc(C)[nH]c2=O)CCCCC1 75120545 FZITZSBKVMRSTP-UHFFFAOYSA-N 291.351 0.862 0 40 CCAB CCc1ccc(S(=O)(=O)N[C@@H]2CNC(=O)C2)s1 75158336 OEHMEINLEQFKRB-ZETCQYMHSA-N 274.367 0.477 0 40 CCAB COc1cccc(CNCCC(=O)O)c1OCC(=O)O 62716959 NREYISHYKUZIKL-UHFFFAOYSA-N 283.280 0.723 0 40 CCAB CCc1cccc(CN2CCN(S(N)(=O)=O)CC2)c1 189260355 PPOSFRKZCMYVAB-UHFFFAOYSA-N 283.397 0.570 0 40 CCAB COc1ccc(CN(C)C[C@@]2(O)CCNC2)cc1 72344067 OOMPEJVJNKSEQA-CQSZACIVSA-N 250.342 0.851 0 40 CCAB Cc1noc(C)c1C(=O)N[C@@H]1CCS(=O)(=O)C1 46551720 OWZXCKRGQRGZIO-MRVPVSSYSA-N 258.299 0.208 0 40 CCAB CCN(CC)C(=S)NC[C@H]1CCS(=O)(=O)C1 40168476 CFUKVGNCGLEYRO-SECBINFHSA-N 264.416 0.637 0 40 CCAB COc1ccc(OC)c(-n2ncc(C(N)=O)c2N)c1 85397845 HVYDKNKAJVRWQL-UHFFFAOYSA-N 262.269 0.571 0 40 CCAB CN(C)S(=O)(=O)Nc1ccc2ccn(C)c(=O)c2c1 225447614 LEAMPLDKDQNYKN-UHFFFAOYSA-N 281.337 0.757 0 40 CCAB O=C(c1ccoc1)N1CC[C@H](N2C(=O)COC2=O)C1 225702544 QQTBSMBXUXJSKH-VIFPVBQESA-N 264.237 0.473 0 40 CCAB COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCCN1 44560023 YSYMUPJCVXOHAH-SECBINFHSA-N 258.318 0.758 0 40 CCAB NC(=O)c1cc(N2C[C@H](C(N)=O)CC2=O)ccc1Cl 45953268 RTZPMHBESZAUHB-ZCFIWIBFSA-N 281.699 0.277 0 40 CCAB O[C@H]1C[C@H]2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@H]23)OCO5 86021266 VJILFEGOWCJNIK-FJFKOQMASA-N 289.331 0.829 0 40 CCAB biogenic COCC(=O)N1CCc2ncnc(C3CC3)c2CC1 96058624 XAEJKJVGAZPEFF-UHFFFAOYSA-N 261.325 0.928 0 40 CCAB Cc1nnn2c1COC[C@H](CNC(=O)c1ccc[nH]1)C2 96199340 XRMMUFBTYNRQAR-SNVBAGLBSA-N 275.312 0.491 0 40 CCAB COc1cccc(CN2CCC[C@@H]2CS(N)(=O)=O)c1 96483338 NKNCKBSGAAOKHC-GFCCVEGCSA-N 284.381 0.948 0 40 CCAB O=C(CN1CCC[C@H](CCO)C1)NCc1cccnc1 96424267 INDDJGWMLMOVHL-CYBMUJFWSA-N 277.368 0.792 0 40 CCAB Cc1nc(NC(=O)[C@]2(C)CN(C=O)CCO2)sc1C 257242635 IDKDEGMHALBGIB-LBPRGKRZSA-N 283.353 0.946 0 40 CCAB CN1c2ccc(F)cc2O[C@@H]2C[C@@H](NC(N)=O)[C@@H](O)[C@@H]21 257337544 YTFYRDJEHHXNOP-FAQVLOEFSA-N 281.287 0.193 0 40 CCAB Cc1nn(C[C@@H](N)C(=O)O)c(C)c1Br 50595052 KCUSJQZLUCZGME-ZCFIWIBFSA-N 262.107 0.674 0 40 CCAB CO[C@@]1(CCC(N)=O)CCCN(C(=O)/C=C/CN(C)C)C1 585288983 CLMYEEQMEILNHY-CSPWOOARSA-N 297.399 0.377 0 40 CCAB O=C(NC[C@]1(O)CCCc2ccccc21)[C@H]1COCCO1 66929439 UCHQFZPHICTNNF-GDBMZVCRSA-N 291.347 0.742 0 40 CCAB CCc1ccc(S(=O)(=O)NC[C@](C)(O)COC)cc1 70644036 SGCRPCXTAHKRNF-ZDUSSCGKSA-N 287.381 0.925 0 40 CCAB Cc1noc(C)c1C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 78788323 ZEXXAWOJAJYFMK-STQMWFEESA-N 293.367 0.963 0 40 CCAB C[C@H](CNC(=O)N1CCO[C@H](CO)C1)Oc1ccccc1 78970603 BOUDAWYRXLWNBW-OCCSQVGLSA-N 294.351 0.857 0 40 CCAB N[C@@H]1CCC[C@@H]1C(=O)N1CCN(Cc2ccccn2)CC1 85367486 GAZWGONFGNGZMF-LSDHHAIUSA-N 288.395 0.853 0 40 CCAB COC(=O)C[C@H]1CN(CCN2CCC(C)CC2)CCO1 89929971 SSKFGYNYFWPLOI-AWEZNQCLSA-N 284.400 0.982 0 40 CCAB O=C1Nc2ccccc2/C1=c1/sc2n(c1=O)CCCN=2 32549 BDMKMSSYMHTMNQ-KHPPLWFESA-N 285.328 0.084 0 40 CCAB O=C(O)CC1=Nn2c(nnc2[C@@H]2CCCO2)SC1 11729756 XOMWRGTYPQFVKJ-ZETCQYMHSA-N 268.298 0.914 0 40 CCAB CCOCC(=O)N1CCN(c2nccn2CC)CC1 12444549 RLUCXLKGLHZHDB-UHFFFAOYSA-N 266.345 0.588 0 40 CCAB C[C@H]1C[C@@](C)(O)C[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O 4791848 NFDQYBUVHVRNNY-HEVDRARRSA-N 297.351 0.156 0 40 CCAB CCS(=O)(=O)N1CCC[C@@H](c2ccn(C)n2)C1 575607003 JFZZDEIPEQIQPV-SNVBAGLBSA-N 257.359 0.949 0 40 CCAB CCOC(=O)CCC(=O)Nc1nnc2n1CCS2 8600520 UKAOBMOOFUVHEO-UHFFFAOYSA-N 270.314 0.666 0 40 CCAB C[C@@H](Cc1ccoc1)NC(=O)CN1C(=O)CCC1=O 206661774 CZHPJKLYSAGVJT-VIFPVBQESA-N 264.281 0.476 0 40 CCAB Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2N)cc1 13687368 MFQYZJGZHOOVEJ-UHFFFAOYSA-N 253.283 0.304 0 40 CCAB O=S(=O)(NC[C@@H]1Cc2ccccc2O1)N1CCOCC1 40511373 TWIUSPNJUSALJM-LBPRGKRZSA-N 298.364 0.157 0 40 CCAB COc1ncccc1CNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 31322287 PADSESASDLHQAH-LLVKDONJSA-N 289.335 0.717 0 40 CCAB CC(C)[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1cccnc1 40515969 RLTQFBZGPCYUAE-LLVKDONJSA-N 299.396 0.863 0 40 CCAB CCOc1ccc(C(=O)N[C@@H](C(=O)O)[C@@H](C)O)cc1 344021 BXTMOOUVMOFGQA-LDYMZIIASA-N 267.281 0.649 0 40 CCAB CCOc1cccc(CO)c1OCC(=O)N1CCOCC1 571380 MSKDLDCMGVUHNG-UHFFFAOYSA-N 295.335 0.815 0 40 CCAB C[C@H]1COCCN1C(=O)NCCNc1ncccn1 47057707 RMEUVBVTTDTZFC-JTQLQIEISA-N 265.317 0.319 0 40 CCAB NC(=O)C1(NC(=O)c2cncc(Br)c2)CC1 79104393 WEXSDAOAISWSOQ-UHFFFAOYSA-N 284.113 0.592 0 40 CCAB CCOC(=O)[C@@H](NC(C)=O)[C@H](O)c1ccc(N)cc1 3040525 KMYPFHODRWOLOI-NWDGAFQWSA-N 266.297 0.370 0 40 CCAB COC(=O)c1cccc(COC(=O)C2=NNC(=O)CC2)c1 4349477 ZKTIFAOOSIDXEM-UHFFFAOYSA-N 290.275 0.782 0 40 CCAB CN1CCN(CCCNC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 72403914 VSEIATKRXZRGLQ-RYUDHWBXSA-N 297.399 0.097 0 40 CCAB Cc1ccc(C(=O)NCCNC(=O)c2cccn2C)cn1 23003376 LGQDSAPYIPWNHA-UHFFFAOYSA-N 286.335 0.888 0 40 CCAB CCN(CC)C(=O)CNS(=O)(=O)c1ccccc1 42629699 CTCWZTXYANEVGT-UHFFFAOYSA-N 270.354 0.833 0 40 CCAB COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1cccs1 1393270 NTCXWOKLKOCUSV-HTQZYQBOSA-N 291.350 0.045 0 40 CCAB CCc1cccc(NC(=O)CNS(C)(=O)=O)c1 57032123 AGFSAGHIVXOEJT-UHFFFAOYSA-N 256.327 0.737 0 40 CCAB O=S(=O)(NCCO)c1ccc(OC(F)(F)F)cc1 35610686 HPGHEGSEZKFZHB-UHFFFAOYSA-N 285.243 0.856 0 40 CCAB C[C@H](C(=O)N[C@@](C)(C(=O)O)c1ccccc1)n1cncn1 52878827 WRGYFCLWXHYGJQ-QMTHXVAHSA-N 288.307 0.955 0 40 CCAB O=C(NCCCO)c1c(O)n2c3c(cccc3c1=O)CC2 2099551 WWFKFLYYNSKPJO-UHFFFAOYSA-N 288.303 0.375 0 40 CCAB CNC(=O)NC(=O)CNc1ccccc1-n1cncn1 28070957 GNZJKFHNSVGIBV-UHFFFAOYSA-N 274.284 0.135 0 40 CCAB Nc1nonc1C(=O)NCCNCc1ccccc1Cl 2341666 SBVHWKVIKIBTIH-UHFFFAOYSA-N 295.730 0.825 0 40 CCAB O=C(Cn1cccn1)NC[C@H]1COc2ccccc2O1 48388949 HZCPKYUPXPIXOR-NSHDSACASA-N 273.292 0.839 0 40 CCAB COc1ncccc1CNC(=O)[C@@H](C)n1cncn1 29957559 TWJYEHXSKYNHNQ-SECBINFHSA-N 261.285 0.559 0 40 CCAB O=C(CSc1nnnn1C1CCCC1)N1CCOC1=O 12983798 QEXWQILIYDJCSH-UHFFFAOYSA-N 297.340 0.859 0 40 CCAB CN(CCNC(=O)CCc1cnn(C)c1)C1CC1 63116529 MTTSCCHAHJZXEG-UHFFFAOYSA-N 250.346 0.563 0 40 CCAB CC(C)NC(=O)OC[C@@](C)(COC(N)=O)C[C@@H](C)O 77293445 NDWLQBKONOLZFQ-BXKDBHETSA-N 276.333 0.994 0 40 CCAB in-vitro C[C@@H]1C[C@@H]1C(=O)NN1C(=O)NC2(CCCCC2)C1=O 14166731 GSYGXBQWKLXLFP-BDAKNGLRSA-N 265.313 0.928 0 40 CCAB CN1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 97073438 VOMUNWXPMKRDJN-UHFFFAOYSA-N 276.308 0.901 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(c3ccccc3F)[C@H]2C1 6719298 HJEYAXKTAGZZNO-WPRPVWTQSA-N 286.353 0.686 0 40 CCAB CS(=O)(=O)CCCN1CCCC[C@H]1Cn1cncn1 71876463 ZACNGUYGGUCLHV-LBPRGKRZSA-N 286.401 0.567 0 40 CCAB Cc1cc(CN2CCCC[C@H]2CNS(C)(=O)=O)no1 69348733 LLAYFMXVZLYVDV-LBPRGKRZSA-N 287.385 0.887 0 40 CCAB O=C(CO)Nc1cc2[nH]c(=O)[nH]c2cc1Br 8394179 PBXPZLMIWGEVFX-UHFFFAOYSA-N 286.085 0.550 0 40 CCAB COC(=O)[C@@H](c1ccc(F)cc1)N1CC[C@H](C(N)=O)C1 69462434 JHUHJKCRZOJENP-CMPLNLGQSA-N 280.299 0.847 0 40 CCAB COc1ccc(Cc2nnc(NN)nc2O)cc1OC 18085058 CMIUTAGQLBFYSK-UHFFFAOYSA-N 277.284 0.471 0 40 CCAB CC(=O)NCCNC(=O)CO[C@@H]1CCC[C@@H](C)C1 84689652 PERVIHRQOINKEM-ZYHUDNBSSA-N 256.346 0.834 0 40 CCAB CCCn1nc2c(cc1=O)CN([C@@H]1C[C@H](C)OC1=O)CC2 76064574 ASTIHFOOPMZESY-GXFFZTMASA-N 291.351 0.715 0 40 CCAB CC(=O)N1CCN([C@H]2CN(Cc3ccon3)C[C@H]2C)CC1 76055724 WQERPINFKDEQJT-DOMZBBRYSA-N 292.383 0.659 0 40 CCAB CCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O 4403307 MKFOCLXLRFQETN-HXFLIBJXSA-N 270.416 0.282 0 40 CCAB CCN(CC)CCNCc1cnc(N2CCOCC2)nc1 62718481 PJDBDZWBDNAZCE-UHFFFAOYSA-N 293.415 0.745 0 40 CCAB COCC(=O)N[C@@H]1CCC(=O)N[C@@H]1c1ccc(F)cc1 72397410 PEWANMUMGQOOIJ-BXUZGUMPSA-N 280.299 0.908 0 40 CCAB CCN(CCO)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 70461213 LGWBIONVTHPRDG-LLVKDONJSA-N 292.335 0.943 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(N)C(=O)O)cc1 217992167 MENMMGLXEVONCU-MWLCHTKSSA-N 255.295 0.323 0 40 CCAB OCCc1cc([C@@H]2CCN(c3ncccn3)C2)n[nH]1 72380851 PXTYNFCFZNUDDM-SNVBAGLBSA-N 259.313 0.728 0 40 CCAB COCCn1c(=O)[nH]c2cc(C(=O)OC)ccc21 72373511 KMYLHLPIDKHKFI-UHFFFAOYSA-N 250.254 0.763 0 40 CCAB CC(=O)NCC[C@H]1CCCN1Cc1nccn1C 72368070 MFCNVPDODJGILW-GFCCVEGCSA-N 250.346 0.911 0 40 CCAB COC(=O)CN(Cc1ccccc1)S(C)(=O)=O 40162845 XXVQIVWOROBARJ-UHFFFAOYSA-N 257.311 0.621 0 40 CCAB CC(C)CN1CN=C(NS(=O)(=O)C(C)C)NC1 40387384 CZIKDAIBUYPOGO-UHFFFAOYSA-N 262.379 0.146 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2CC(O)C1 45070891 NMAXXBPLFWFCTA-FUNVUKJBSA-N 285.303 0.607 0 40 CCAB Cc1nnc(NC(=O)c2cn(C)cc3c(=O)[nH]nc2-3)s1 44213475 QOYVAMHXJSLKNG-UHFFFAOYSA-N 290.308 0.625 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)c1cccnc1)CC2 96062205 GWFHRRUTQFNRDT-NSHDSACASA-N 289.335 0.591 0 40 CCAB O=c1c(N2CCNCC2)nccn1-c1cccc(F)c1 96530486 VCCMBDXLIOOBGU-UHFFFAOYSA-N 274.299 0.781 0 40 CCAB CS(=O)(=O)CCN1CCN(c2ncccc2F)CC1 90632465 LNCMSPPSXAHGQY-UHFFFAOYSA-N 287.360 0.387 0 40 CCAB CN(C)[C@H]1COC2(CCN(C(=O)c3ccnnc3)CC2)C1 96158633 XGGWBDAFLOCICG-CYBMUJFWSA-N 290.367 0.802 0 40 CCAB COCC(=O)N[C@@H]1COCCC12CCN(C(C)=O)CC2 96219719 WGHWUFZEHDDQLJ-GFCCVEGCSA-N 284.356 0.167 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)C2CC=CC2)Cc2ccnn21 247967024 SOXQXNJVJRSQHA-GFCCVEGCSA-N 274.324 0.479 0 40 CCAB CN1C[C@@H]2COCCN2C2(C1)CN(C(=O)C(C)(C)C)C2 604381809 PKWOQYCOBCCWBD-GFCCVEGCSA-N 281.400 0.260 0 40 CCAB biogenic,in-vitro CCS(=O)(=O)N1CCO[C@](C)(c2n[nH]cc2C)C1 257233130 GNYALWFGUAGBAQ-NSHDSACASA-N 273.358 0.615 0 40 CCAB CCCc1nnsc1C(=O)N1CCN(C[C@@H](C)O)CC1 85436807 OYQGVEBTVNJYRP-SNVBAGLBSA-N 298.412 0.629 0 40 CCAB CN1CCC2(CC1)CN(C(=O)N1CCSCC1)CCO2 645856556 JQXVDCJPTDFKAZ-UHFFFAOYSA-N 299.440 0.952 0 40 CCAB CN1C[C@H](CO)CC12CN(C(=O)c1cccc(F)c1)C2 585093970 UVMZAPRJDSFROB-LLVKDONJSA-N 278.327 0.964 0 40 CCAB CO[C@@]1(CCC(N)=O)CCCN(Cc2cc[nH]n2)C1 585277713 XGCQKBDQOFACOM-CYBMUJFWSA-N 266.345 0.656 0 40 CCAB C[C@H](c1cccs1)N(C)C(=O)C[C@H]1NC(=O)NC1=O 42816677 LEDBLJVRISLUGD-HTQZYQBOSA-N 281.337 0.866 0 40 CCAB O=C(C[C@@H]1CSc2nccc(=O)n21)N1CCOCC1 11613521 QYJVKQIWVOJMJN-SECBINFHSA-N 281.337 0.139 0 40 CCAB Cc1ccc(C(=O)N2C[C@H]3C[C@H]2CS3(=O)=O)cn1 575615982 KKELPAWQFJYTFT-WDEREUQCSA-N 266.322 0.402 0 40 CCAB CC(C)(C)OC(=O)NC1CC2(C1)NC(=O)NC2=O 585670571 JJONSQROPLAXPS-UHFFFAOYSA-N 255.274 0.252 0 40 CCAB CCCCO[C@@H]1NC(=O)NC(=O)[C@@]1(F)C(=O)OCC 5618828 QYIJQWZDUJULHZ-KWQFWETISA-N 276.264 0.240 0 40 CCAB O=C(NN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O)c1ccco1 13146820 WKNYOIBBAPBOIF-SWOGREBESA-N 276.248 0.087 0 40 CCAB O=C1CC[C@H](C(=O)N2CCC[C@H](Oc3cnccn3)C2)N1 225467545 BANLALAERFVSOM-WDEREUQCSA-N 290.323 0.125 0 40 CCAB CCn1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 4730669 DZWJPJKTDWPPTH-UHFFFAOYSA-N 298.324 0.010 0 40 CCAB COc1cccc2c1O[C@]1(O)CCN(C)C[C@H]1[C@@H]2O 1889077186 BUGIUDUQSNEKKE-ZKYQVNSYSA-N 265.309 0.761 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2CN(c3ccccn3)C[C@H]21 1889130281 SCMOOXOCLWAXET-GHMZBOCLSA-N 267.354 0.552 0 40 CCAB C[C@@H](NC(=O)c1ccco1)C(=O)NC[C@H]1CCCO1 27394155 WLRPYMDMXQWRNN-NXEZZACHSA-N 266.297 0.693 0 40 CCAB CN1CCC2(CCN(Cc3cnn(C)c3)CC2)C1=O 96046711 XTEJAIAAAYDFNF-UHFFFAOYSA-N 262.357 0.864 0 40 CCAB O=C(c1cncnc1)N1CC[C@@H]2C[C@]21C(=O)N1CCCC1 2056225415 VIKJHUZUGSZXRR-IUODEOHRSA-N 286.335 0.704 0 40 CCAB O=S(=O)(NCCc1ccccc1F)N1CCOCC1 40488227 XDOJRPQXCHCMIO-UHFFFAOYSA-N 288.344 0.535 0 40 CCAB Cc1cccc(N2CCN(C(=O)[C@H]3C[C@@H](O)CN3)CC2)c1 20434237 SDYGQTVPRHDREO-HUUCEWRRSA-N 289.379 0.366 0 40 CCAB O=C(c1cn(-c2ccccc2)nn1)N1CCOCC1 40505911 ZZKUYYCNVPXLFV-UHFFFAOYSA-N 258.281 0.740 0 40 CCAB COc1cc([C@@H]2C=C(C(=O)O)Nc3nnnn32)ccc1O 101675220 WGYDHDHFFVJUNU-QMMMGPOBSA-N 289.251 0.371 0 40 CCAB CC(C)CCNC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102402415 GWGUPRHKKJJNRE-IMIFBBOLSA-N 290.363 0.956 0 40 CCAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)[C@H]1CCCO1 32995970 WTDYGOHXVXWDSX-SECBINFHSA-N 281.312 0.451 0 40 CCAB CC(C)CC(=O)NC[C@](C)(O)CN1CCOCC1 78963976 GGXHYRRVTYZCMY-ZDUSSCGKSA-N 258.362 0.232 0 40 CCAB COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)C(C)(C)C 1588092 PSNYGUVSCBJYLA-UHFFFAOYSA-N 295.295 0.861 0 40 CCAB COC[C@](C)(NC(=O)[C@@H]1CN(C)CCO1)c1ccccc1 79972798 KIBXWKAREMFJJC-HOCLYGCPSA-N 292.379 0.995 0 40 CCAB Cc1cccc(C(=O)N[C@H](C)C(=O)NCCN(C)C)c1 2668887 CTZJTSIJZFXSJT-GFCCVEGCSA-N 277.368 0.791 0 40 CCAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O 37432826 PTNCEAZIBQKTNW-GFCCVEGCSA-N 292.291 0.857 0 40 CCAB COC(=O)c1ccccc1NC(=O)CN1C(=O)CCC1=O 1021043 DKRQXPKLUZUHOS-UHFFFAOYSA-N 290.275 0.561 0 40 CCAB CCOCC(=O)N1CCC[C@@]2(CCNC2=O)CC1 108527633 ONIDHKPQIOQLGQ-CYBMUJFWSA-N 254.330 0.542 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)NC[C@H]1CCCO1 27394160 WLRPYMDMXQWRNN-VHSXEESVSA-N 266.297 0.693 0 40 CCAB Cn1nc(C(=O)Nc2nc3ccccc3[nH]2)ccc1=O 37868052 DEBIKDMNMPJXLC-UHFFFAOYSA-N 269.264 0.909 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CCNC1 62114584 VJFIOEBIKCCRNI-AAEUAGOBSA-N 273.336 0.035 0 40 CCAB C[C@]12CO[C@]3(C(=O)NN4CCOCC4)C[C@@H]1CC[C@]23C 100867249 VPHGUQVUUWLQJK-MHEUCROKSA-N 280.368 0.945 0 40 CCAB CC(=O)NCCNC(=O)CNC(=O)c1ccc(Cl)cc1 3357654 TZKHTXLNRXRQAJ-UHFFFAOYSA-N 297.742 0.322 0 40 CCAB Cc1nc(CNC(=O)NC[C@@H](C)N2CCOCC2)cs1 45343592 PPCRAQBWOANJJP-SNVBAGLBSA-N 298.412 0.971 0 40 CCAB COC(=O)/C=C1/C(=O)OCCN1C(=O)OC(C)(C)C 12855884 MDOJDZYSIPCISV-FPLPWBNLSA-N 271.269 0.837 0 40 CCAB Cc1n[nH]cc1CNS(=O)(=O)N1CCCC[C@H]1C 38012239 XVDPULJSZPXIJS-SECBINFHSA-N 272.374 0.927 0 40 CCAB NC(=O)C(=O)Nc1ccccc1C(=O)N1CCCC1 13682694 SCGWHGDMRPJXLU-UHFFFAOYSA-N 261.281 0.346 0 40 CCAB COCCNC(=O)CCn1cc(Br)cn1 27938874 OSCJGCPETGVRNH-UHFFFAOYSA-N 276.134 0.798 0 40 CCAB CCOC(=O)[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C 39952131 LPKYDBJTLRTCGX-BDAKNGLRSA-N 258.318 0.886 0 40 CCAB CC(C)[C@H](C)N(C)C(=O)Nc1cnn(CC(N)=O)c1 65440736 PECAGCCAYVHSTI-VIFPVBQESA-N 267.333 0.877 0 40 CCAB Cc1nnc(NC(=O)CN2CCSC2=O)s1 14671170 ZIPNFLVQTDQJGN-UHFFFAOYSA-N 258.328 0.954 0 40 CCAB CC(=O)N(Cc1ccccc1)c1c(N)nc(N)[nH]c1=O 4938769 DUXAUWXELFYNRE-UHFFFAOYSA-N 273.296 0.487 0 40 CCAB CCc1nnc(CN2CCO[C@H](Cn3cccn3)C2)o1 69386724 CMZMOYBWEONBFM-NSHDSACASA-N 277.328 0.730 0 40 CCAB O=C(C=C1CCC1)N[C@@H]1CCN(C2CCOCC2)C1=O 87357741 OUIRNTRTNWKDNV-CYBMUJFWSA-N 278.352 0.993 0 40 CCAB C[C@@H](Cn1cccn1)NCCC(=O)N1CCOCC1 72267738 LTWWGNLJNDGQDV-LBPRGKRZSA-N 266.345 0.110 0 40 CCAB Cc1ccccc1CC(=O)N1CCOC[C@H]1C(=O)O 88374128 LUWGESWGGSPQEF-LBPRGKRZSA-N 263.293 0.850 0 40 CCAB C[C@H](C(N)=O)N1CCN([C@H]2Cc3ccccc3[C@@H]2O)CC1 95987370 NREPNRHGTLEVEN-UGFHNGPFSA-N 289.379 0.136 0 40 CCAB Cc1nc(CN2CCN(C[C@@H](O)COC(C)C)CC2)no1 89718363 NNHOAKSTCZYBIM-CYBMUJFWSA-N 298.387 0.282 0 40 CCAB CCOc1cccc(CNCCO)c1OCC(=O)O 62716964 DXHIPJBAGQLQQH-UHFFFAOYSA-N 269.297 0.631 0 40 CCAB CNc1cc(C)nc(C2CCN(C(=O)CO)CC2)n1 72381071 RXCDJIWRZHMACW-UHFFFAOYSA-N 264.329 0.525 0 40 CCAB COc1ccc(O)c(C(=O)N2CCOC[C@H]2CC(=O)O)c1 129453146 KSNAPRPRTVIKBX-SECBINFHSA-N 295.291 0.717 0 40 CCAB Cc1nccc(CN2CCO[C@](C)(C(=O)N(C)C)C2)n1 72379740 YWQDGDLEFJTDIM-AWEZNQCLSA-N 278.356 0.464 0 40 CCAB Cn1ccc(OC(Oc2ccn(C)n2)C(=O)O)n1 218798965 CBNJHRFUNQRWGA-UHFFFAOYSA-N 252.230 0.022 0 40 CCAB O=C([C@@H]1COc2ccccc2O1)N1CC(n2ccnn2)C1 376539058 KBLDSIPFXXIZQW-ZDUSSCGKSA-N 286.291 0.501 0 40 CCAB COc1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cc1 72379451 QMGAKSCWBDELEN-AWEZNQCLSA-N 278.308 0.412 0 40 CCAB CCN(CC)C(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)C1CC1 225404259 XEMHVCJCGYOOJS-QWHCGFSZSA-N 281.400 0.844 0 40 CCAB biogenic,in-vitro O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1ccc2c(c1)OCO2 85468717 UHZPLLVMYAHOSL-GMTAPVOTSA-N 279.292 0.277 0 40 CCAB CCN1C[C@H]2CCN(C(=O)NC)CC[C@H]2S1(=O)=O 96145538 LDRKHWBZQXMVGP-NXEZZACHSA-N 275.374 0.072 0 40 CCAB CC(C)N1CC[C@@]2(C[C@H](NS(C)(=O)=O)CCO2)C1 96107908 FOEPHVVXXUREPB-VXGBXAGGSA-N 276.402 0.568 0 40 CCAB C[C@@H](Nc1ncnc2c1cnn2CCO)[C@H]1CCCO1 97199920 XNVQEQOFDZYHSO-MWLCHTKSSA-N 277.328 0.798 0 40 CCAB COc1nn(C)c2c1CCCN(S(=O)(=O)C1CC1)C2 96254431 AEGHGPMWEJSHMQ-UHFFFAOYSA-N 285.369 0.669 0 40 CCAB Cc1ccnc(NC(=O)CNC(=O)c2ccn(C)n2)c1 96192331 KOMARPDIOKTGAX-UHFFFAOYSA-N 273.296 0.492 0 40 CCAB Cn1cc(C[C@H]2[C@H](O)CCN2Cc2ccccn2)cn1 96061619 CJUOCDCZPOOONS-LSDHHAIUSA-N 272.352 0.993 0 40 CCAB O=C1[C@H]2CN(Cc3ccccn3)C[C@H]2CN1c1cncnc1 96245201 LIVBGOCYWCFHGI-WFASDCNBSA-N 295.346 0.966 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)[C@@H]1CC=CCC1 253402007 NWEFJMCLCCOIPA-SECBINFHSA-N 273.296 0.802 0 40 CCAB Cc1c[nH]c([C@@H]2CCN(C(=O)Cn3cccn3)C2)n1 257263749 LRGNGXPZFMFJFR-LLVKDONJSA-N 259.313 0.931 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2cccs2)C1 257275447 NPLFERPUQWWQRW-NSHDSACASA-N 295.408 0.427 0 40 CCAB CNc1cc(C)nc([C@@H]2COCCN2S(C)(=O)=O)n1 257341311 ZJUMJCXHJMXKQO-VIFPVBQESA-N 286.357 0.160 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@]2(C)C[C@H](O)CC[C@@H]12 257327828 XCXGHOWJQJYFOY-WZRBSPASSA-N 254.330 0.275 0 40 CCAB CN(C)C(=O)COCC[C@H]1CNCc2cccn2C1 585095399 PSWQWNYUPVZYQA-LBPRGKRZSA-N 265.357 0.702 0 40 CCAB CCCN(Cc1c[nH]nc1C)[C@@H]1COC[C@@H](O)[C@H]1O 585292074 WRZHFGIBVNNSMC-UPJWGTAASA-N 269.345 0.051 0 40 CCAB CN(CCO)CC(=O)Nc1ccccc1SCC(N)=O 70924563 NLICBUFYONKQKZ-UHFFFAOYSA-N 297.380 0.127 0 40 CCAB Cn1nccc1CN[C@H]1CCCCC[C@@H]1C(N)=O 97375128 WENHXRFQTOSTHC-RYUDHWBXSA-N 250.346 0.944 0 40 CCAB O=C(Cc1ccc(-n2cccc2)cc1)NC(CO)CO 97374787 JEYSLWMCBZCYDK-UHFFFAOYSA-N 274.320 0.489 0 40 CCAB N=C(N)NNS(=O)(=O)c1ccc2ccccc2c1 13808173 BFYLWDPWHMQUOI-UHFFFAOYSA-N 264.310 0.516 0 40 CCAB Cc1cc(C)n([C@H](C)CNC(=O)c2nonc2N)n1 19573218 KTNNWHBJODPGTJ-MRVPVSSYSA-N 264.289 0.456 0 40 CCAB Cc1cnc(C(=O)N[C@@H]2CC[C@H]3OCCO[C@@H]3C2)cn1 253403399 PTICUDOJESWFRR-RAIGVLPGSA-N 277.324 0.851 0 40 CCAB COCC(=O)NCc1nc(C2CCOCC2)no1 575606787 MAHFAMWEKGPREN-UHFFFAOYSA-N 255.274 0.226 0 40 CCAB COCC(=O)Nc1nn(C)c2c1C[C@H](C)C(=O)N2 35597726 ORIGKUVMPVMTSH-LURJTMIESA-N 252.274 0.136 0 40 CCAB C[C@@H](OC(=O)CCNC(=O)Nc1ccccc1)C(N)=O 5804039 DBJXLSQDCRAPCY-SECBINFHSA-N 279.296 0.615 0 40 CCAB Cc1cc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)no1 1889108490 VEJKTWHZULGMJN-CYBMUJFWSA-N 295.339 0.043 0 40 CCAB NC(=O)C1CCN(C(=O)NCCCCCC(=O)O)CC1 13724264 ARGJPNMXTOZZIF-UHFFFAOYSA-N 285.344 0.538 0 40 CCAB O=C(O)c1ccn(-c2cccc(-n3ccc(C(=O)O)n3)n2)n1 1644388 USCCKQHTFFXNJD-UHFFFAOYSA-N 299.246 0.849 0 40 CCAB O=C1NC[C@@H]2CN(C(=O)c3ccnc(C(F)(F)F)c3)C[C@H]12 2055782055 FGJBCRFQPQRKPQ-BDAKNGLRSA-N 299.252 0.918 0 40 CCAB CCNC(=O)CSc1nc2ccccc2c(=O)n1OC 544396 YTWQIBHNWUZIHV-UHFFFAOYSA-N 293.348 0.683 0 40 CCAB Cc1cnc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cn1 22741008 BQSMONILIDYYER-NSHDSACASA-N 269.326 0.092 0 40 CCAB COc1ccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cn1 7849154 XDAJAESTEPGGIW-MRVPVSSYSA-N 270.310 0.463 0 40 CCAB C[C@H](OC(=O)CCc1ccc2c(c1)OCO2)C(N)=O 12450258 ZMRWMNPFGFDHDY-QMMMGPOBSA-N 265.265 0.765 0 40 CCAB O=C(NCCNc1cnccn1)NC[C@@H]1CCCO1 42867602 MIYVHXOQBKGKMF-JTQLQIEISA-N 265.317 0.367 0 40 CCAB Cc1nc(CN2CCC[C@@H](N[C@H]3CCOC3=O)C2)no1 106907376 KQPUHLIIJXYHTK-MNOVXSKESA-N 280.328 0.248 0 40 CCAB CC[C@H]1CN(CCN2CCCC2=O)CCN1C[C@H](C)O 106906848 XPGQKDSZUIIXTE-KBPBESRZSA-N 283.416 0.386 0 40 CCAB CC(C)CNc1c(N)n(CC(C)C)c(=O)[nH]c1=O 3249696 VNVWSZFHMBSHLH-UHFFFAOYSA-N 254.334 0.843 0 40 CCAB CCOC(=O)[C@H](SC(=S)Nn1cnnc1)C(C)=O 2067584 HBNRVOATGZZCNJ-SSDOTTSWSA-N 288.354 0.360 0 40 CCAB O=S1(=O)CCN([C@H](CO)c2ccccc2)CC1 52521508 YEOVHBMFJDSYMK-GFCCVEGCSA-N 255.339 0.450 0 40 CCAB O=C1SCCN1CN1CCN(c2ncccn2)CC1 44895385 KBKBSRMDRDDNTI-UHFFFAOYSA-N 279.369 0.725 0 40 CCAB c1cnc(N2CCN(c3ncnc4[nH]ncc34)CC2)cn1 48229518 NYCTVRWMWXXXJD-UHFFFAOYSA-N 282.311 0.470 0 40 CCAB CSc1ncccc1C(=O)N[C@H]1CCS(=O)(=O)C1 12741052 CUYICOHUCLYNNP-QMMMGPOBSA-N 286.378 0.720 0 40 CCAB O=C(NCc1cc[nH]n1)N1CCN(c2nccs2)CC1 44971575 YMQVUGNSCDGYGB-UHFFFAOYSA-N 292.368 0.898 0 40 CCAB CC(C)C[C@H]1NC(=O)N(CC(=O)NC(C)C)C1=O 3487437 QLZWFEMKTGZQBX-SECBINFHSA-N 255.318 0.478 0 40 CCAB C[S@](=O)c1nncn1Cc1cnn(-c2ccccc2)n1 78995723 UROMDRMXMPZXIL-HXUWFJFHSA-N 288.336 0.645 0 40 CCAB C[C@H](O)CN1CCN(C(=O)NCC2CCCC2)CC1 65592359 QNFRRXHTWFKIAQ-LBPRGKRZSA-N 269.389 0.885 0 40 CCAB CN1CCN(C(=O)CNCC2CC2)C(C)(C)C1=O 94866118 USCYOHLQCABHEJ-UHFFFAOYSA-N 253.346 0.065 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)OC(=O)Cc1ccc(F)cc1 5633702 SCXPQAKKKJVKGO-MRVPVSSYSA-N 282.271 0.756 0 40 CCAB Cc1ccc(Cn2c(=O)c3c(nc(N)n3C)n(C)c2=O)cc1 4945682 BYINSHOXMPJMNY-UHFFFAOYSA-N 299.334 0.373 0 40 CCAB CC(C)C(=O)NCCNC(=O)N(C)CC(F)F 84370599 XVJIQVNKQQRDTA-UHFFFAOYSA-N 251.277 0.665 0 40 CCAB CN1CCO[C@@H](C(=O)N(C)CC(=O)OC(C)(C)C)C1 81314912 IMOXJQUWHWRRMN-SNVBAGLBSA-N 272.345 0.117 0 40 CCAB CCNC(=O)NC(=O)CN1CCCN(CC(C)C)CC1 70038184 SGJCJCQDSQCULA-UHFFFAOYSA-N 284.404 0.496 0 40 CCAB Cc1cc(N2CCN(C[C@H](O)C(C)(C)C)CC2)nc(N)n1 70038362 HCUXLESADQBQQD-LBPRGKRZSA-N 293.415 0.896 0 40 CCAB Cc1nnc2n1CCN(CC(=O)N1CCc3ccccc31)C2 69511108 DHYQLIJQVTVXRN-UHFFFAOYSA-N 297.362 0.991 0 40 CCAB CCNC(=O)CN(C)C(=O)c1cnc(NC)s1 95449095 RHFHUNHXFSLTJH-UHFFFAOYSA-N 256.331 0.393 0 40 CCAB COCCCS(=O)(=O)N[C@H](C)C(C)(C)CN(C)C 75109988 MOWYVZIWPBFXOX-LLVKDONJSA-N 280.434 0.919 0 40 CCAB C[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCCC1 42505852 HSHTZOOQACCYQS-JTQLQIEISA-N 266.345 0.195 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H](CNCC(=O)O)C1 79392292 SPGLHPFYXOTHCF-VIFPVBQESA-N 258.318 0.918 0 40 CCAB C/C=C/C(=O)Nc1ccc(-n2nnc(C(N)=O)n2)cc1 70998880 BBGZWMXZMSHDGU-NSCUHMNNSA-N 272.268 0.276 0 40 CCAB CCOC(=O)C1(C(=O)OCC)CC[C@H](S(C)(=O)=O)C1 217935620 HMODHKGBWCCGNW-VIFPVBQESA-N 292.353 0.696 0 40 CCAB COC[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O 218137147 HUWOEIJRDUXSEU-AGIUHOORSA-N 299.348 0.270 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)Nc1ccccc1)C1CC1 62021750 UIGYYSSUSBWYLA-CQSZACIVSA-N 262.309 0.902 0 40 CCAB COCCNC(=O)[C@H](C)OC(=O)c1ccc(N)cc1 41063940 KRAUQEQTGHGCCU-VIFPVBQESA-N 266.297 0.577 0 40 CCAB CN1C(=O)CO[C@H]2CN(C(=O)NCc3ccccc3)C[C@@H]21 96246274 IWKVTGJNAPVLQW-STQMWFEESA-N 289.335 0.438 0 40 CCAB Cn1cc(N2C[C@@H](C(=O)N3CCSCC3)CC2=O)cn1 96192241 DYJBZFMMBZFIQO-JTQLQIEISA-N 294.380 0.348 0 40 CCAB O=C([C@H]1COC[C@H]2CN(CC3CC3)C[C@H]21)N1CCCO1 96040812 OAZPUWNTLSHJLH-MCIONIFRSA-N 280.368 0.755 0 40 CCAB Cc1nnn2c1COC[C@H](CNC(=O)c1ccoc1)C2 96199322 MDQNSHNBIARYMW-SNVBAGLBSA-N 276.296 0.756 0 40 CCAB CCCC(=O)N1CC[C@H]2[C@@H](CC1)S(=O)(=O)CCN2C 96251531 CXXHPLXGDQBACL-NWDGAFQWSA-N 288.413 0.506 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)CO 242495498 GFONSLHUPCCHSF-IJLUTSLNSA-N 289.784 0.930 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(Cc2cccc(C)n2)C1 257289913 QATFGXQERKTLHQ-CYBMUJFWSA-N 276.384 0.500 0 40 CCAB O=C(O)c1ccccc1N/C=c1\sc2ncnn2c1=O 256027938 KIIWEKKLYHWRJQ-UITAMQMPSA-N 288.288 0.418 0 40 CCAB CS(=O)(=O)NCC[C@H]1CN(CC2CC2)Cc2ccnn21 585112230 LPAMCQAAPATVRV-ZDUSSCGKSA-N 298.412 0.589 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2ccncc2)[C@@H]1O 585286964 PHGPCPNMCWQOQN-GKTSYKONSA-N 292.335 0.328 0 40 CCAB CNC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1 44955741 AOHWDASEQKQYFQ-VIFPVBQESA-N 250.302 0.367 0 40 CCAB CC1CCN(S(=O)(=O)NCC2(C)COC2)CC1 72398516 ILZUHGHTWYZZGN-UHFFFAOYSA-N 262.375 0.589 0 40 CCAB CC(C)NC(=O)CN(C)[C@H](C)C(=O)N1CCCCC1 98081438 JSYBDPKJLQDPKB-GFCCVEGCSA-N 269.389 0.844 0 40 CCAB Cn1nnc2c(=O)n(Cc3cccc(F)c3)cnc21 13531212 GUZHHPLMPTTZOF-UHFFFAOYSA-N 259.244 0.712 0 40 CCAB O=C(O)CSc1nnc2nc(O)c3c(n12)CCCC3 22735392 JOGVLHGNVAQLCS-UHFFFAOYSA-N 280.309 0.885 0 40 CCAB O=C(CN1CCOCC1)N1[C@H]2CC[C@H]1c1snnc1C2 100229330 UITJNDJZAZIAKP-ONGXEEELSA-N 294.380 0.459 0 40 CCAB O=C(O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1 13027776 QOMKLUKJLFISBZ-JTQLQIEISA-N 299.304 0.623 0 40 CCAB CN(C)S(=O)(=O)Nc1cnn(C[C@@H]2CCCCO2)c1 390827774 KBFCRFULCSKKKL-NSHDSACASA-N 288.373 0.671 0 40 CCAB COC(CNC(=O)c1cc(=O)[nH]c2ccccc12)OC 3305537 SLUKXOBGJMNVAQ-UHFFFAOYSA-N 276.292 0.877 0 40 CCAB C[C@@H](C(N)=O)N1CCN(C(=O)C2CCCC2)CC1 29661917 HHJFFSZMDNUWSW-JTQLQIEISA-N 253.346 0.195 0 40 CCAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 100072203 ONQGDCDWHZJBRV-ZDEQEGDKSA-N 299.282 0.916 0 40 CCAB CN(C)c1nc(Cl)nc(Oc2ccc(=O)n(C)n2)n1 525755 IJAVRANFLYUCKJ-UHFFFAOYSA-N 282.691 0.477 0 40 CCAB COCCn1cc(C(=O)NCC(C)C)c2n[nH]c(=O)c-2c1 44213517 RCQUNQHGOFICNO-UHFFFAOYSA-N 292.339 0.708 0 40 CCAB CCNC(=O)c1ccc2c(=O)n(C)c(S)nc2c1 102175384 DRGCCGLECRCWNL-UHFFFAOYSA-N 263.322 0.972 0 40 CCAB COC(=O)c1cccc(OCC(=O)N2CCNC2=O)c1 32956338 HMNOUKQOQBAPSN-UHFFFAOYSA-N 278.264 0.404 0 40 CCAB CSCc1ccc(CNCCNS(C)(=O)=O)o1 37241777 SUNISLDZVYIIRH-UHFFFAOYSA-N 278.399 0.781 0 40 CCAB CCN(CC)[C@@H](C)CNC(=O)[C@@H](C)n1cncn1 41925442 UQVZIJOWEHURPU-WDEREUQCSA-N 253.350 0.686 0 40 CCAB O=C([C@@H]1CCN(Cc2ccccc2)C1)N1CCNCC1 4203945 CYOYQYLAYBGDAP-OAHLLOKOSA-N 273.380 0.940 0 40 CCAB C[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCO1 42325228 KXXXXWSTXRLURV-DCAQKATOSA-N 290.385 0.288 0 40 CCAB CNC(=O)CN(CC(=O)NC)CC(C)(C)c1ccccc1 47614403 ZOYCSZIMZMZDLD-UHFFFAOYSA-N 291.395 0.758 0 40 CCAB CN(C)CCNC(=O)C(=O)NCc1ccc(Cl)cc1 8091155 AUWNATUFYHEZKS-UHFFFAOYSA-N 283.759 0.634 0 40 CCAB CC1(C)O[C@H]2[C@H](CO)OC(C)(C)O[C@@H]2[C@@H](CO)O1 8649799 UJZDNJFLAFORCI-FIRGSJFUSA-N 262.302 0.011 0 40 CCAB O=C(O)COc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 8732550 ZOQSQCBXMXABHM-MRVPVSSYSA-N 279.248 0.588 0 40 CCAB O=C(NCc1cccnc1)N1CCN(c2cnccn2)CC1 26145017 JDHKWXLAPWAYAN-UHFFFAOYSA-N 298.350 0.903 0 40 CCAB CCOC(=O)c1cnn(-c2nc(=O)c(CC)c(C)[nH]2)c1N 26420864 UJFXUVKZRPAWHH-UHFFFAOYSA-N 291.311 0.585 0 40 CCAB C[C@@H](c1nc(C(C)(C)C)no1)N1CCNC(=O)C1 29973014 YSNUBLXTZCXLSS-QMMMGPOBSA-N 252.318 0.860 0 40 CCAB Cn1nccc1CN[C@H]1CCCCC[C@H]1C(N)=O 97375130 WENHXRFQTOSTHC-NEPJUHHUSA-N 250.346 0.944 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1CCN1CCCCC1 104064903 LJINXJCMYWYMOG-ZDEQEGDKSA-N 276.336 0.411 0 40 CCAB Cc1cc(C(=O)N2CCO[C@H](C)C2)ccc1-n1cnnn1 44913301 REXVWCGYUBLVQC-LLVKDONJSA-N 287.323 0.832 0 40 CCAB Cc1nnc(NC(=O)N[C@H]2CCCCNC2=O)s1 44968160 YXYXNCKYOUKJLV-ZETCQYMHSA-N 269.330 0.637 0 40 CCAB CCc1cccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)c1 57992750 PJANWOGVIMADRJ-LBPRGKRZSA-N 292.335 0.883 0 40 CCAB COc1ccc(CNCCNC[C@@H](C)O)cc1OC 22074978 VOGXSQSRKXNNHE-LLVKDONJSA-N 268.357 0.764 0 40 CCAB COc1ccccc1/C=C/C(=O)N1CCNC(=O)C1 12973092 FBPGMZJSAHJJJE-VOTSOKGWSA-N 260.293 0.667 0 40 CCAB O=S1(=O)CCN(Cc2ccc3c(c2)OCO3)CC1 63111021 XFLNTZCWNRIIOP-UHFFFAOYSA-N 269.322 0.646 0 40 CCAB CCOc1ccc(C(=O)N2CCC[C@@H](C(N)=O)C2)cn1 65604740 ADUHZSYEGNZRFP-LLVKDONJSA-N 277.324 0.818 0 40 CCAB CCCC[C@H](CC)CNC(=O)CCC(=O)NCC(N)=O 4603581 UWKPVRXNWCLHSU-NSHDSACASA-N 285.388 0.701 0 40 CCAB CCCCN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O 4789099 NGAAHDYSBFEYMA-UHFFFAOYSA-N 277.280 0.788 0 40 CCAB COCCCNS(=O)(=O)c1ccc2c(c1)OCCO2 4995400 ISFZYXLYASVMBQ-UHFFFAOYSA-N 287.337 0.773 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCC(C(N)=O)CC1 7448586 DVLCHVKMGLPNAI-YPMHNXCESA-N 281.400 0.879 0 40 CCAB O=S1(=O)CCN2C=C(Br)SC2=N1 7719323 WVSUJGWJNFZVEP-UHFFFAOYSA-N 269.145 0.928 0 40 CCAB CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C1CCCCC1 16334345 HXUOFEWXUUMTCN-LLVKDONJSA-N 288.413 0.554 0 40 CCAB COCCNC(=O)NC(=O)CN(C)Cc1ccc(C)o1 16377486 JJZKIJMXDNRWJP-UHFFFAOYSA-N 283.328 0.492 0 40 CCAB CCOc1ccc(C(=O)N2CCN(C[C@H](C)O)CC2)cn1 71871307 FXVKBCYJYLYZCL-LBPRGKRZSA-N 293.367 0.619 0 40 CCAB CN1N=C(C(=O)NCc2ccc3c(c2)OCO3)CCC1=O 17320894 FTQJSLHQOLNHHR-UHFFFAOYSA-N 289.291 0.640 0 40 CCAB c1ccc(-n2nnnc2CN[C@@H]2CCc3ncnn3C2)cc1 69621019 PGELBNSVFAYLHF-LLVKDONJSA-N 296.338 0.358 0 40 CCAB Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)Nc1cn[nH]c1 72272270 DVSQGJWIHKBVLS-UHFFFAOYSA-N 286.295 0.544 0 40 CCAB CSc1ccc(S(=O)(=O)N[C@@H]2CNC(=O)C2)cc1 95941913 GFLMOAMBBXSMPR-QMMMGPOBSA-N 286.378 0.575 0 40 CCAB Cc1cccc(CC(=O)NCCC(=O)NC(N)=O)c1 75108924 CTQHTNSXPGDHAR-UHFFFAOYSA-N 263.297 0.239 0 40 CCAB CCN(CC)C(=O)Cn1nc(-c2ccco2)cc(N)c1=O 72398191 CZDDIMFDQRAYEJ-UHFFFAOYSA-N 290.323 0.954 0 40 CCAB COC[C@](C)(O)CNS(=O)(=O)Cc1cccc(C)c1 70644049 KBZZFQIBWLGNMS-CYBMUJFWSA-N 287.381 0.812 0 40 CCAB COc1cccc(NC(=O)Cn2nc3ncccn3c2=O)c1 70635326 AEQCUMIMZLFGDG-UHFFFAOYSA-N 299.290 0.538 0 40 CCAB CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O 32026478 OGGRSJFVXREKOR-VGMNWLOBSA-N 262.375 0.682 0 40 CCAB endogenous,in-vitro Cc1c[nH]nc1[C@@H]1CCN(C(=O)CCN2CCOCC2)C1 72385899 QKDZWNNQMMAZMR-CYBMUJFWSA-N 292.383 0.756 0 40 CCAB COCCNC(=O)Cn1cc2c(n1)c(C)nn2C(C)C 46087601 CTJSDRQDHDGIOD-UHFFFAOYSA-N 279.344 0.885 0 40 CCAB O=C(c1cccnc1)N1CC[C@H](c2cc(CCO)[nH]n2)C1 72385201 PLEIPDVNMHGNNN-LBPRGKRZSA-N 286.335 0.969 0 40 CCAB O=C(c1cnccn1)N1CC[C@H](Oc2cccnn2)C1 225413237 NRGMOKSDRZQLIF-JTQLQIEISA-N 271.280 0.560 0 40 CCAB CCOC(=O)[C@H]1CN(c2ccccc2Cl)C(=O)C(=O)N1 225794587 VKDPPAHJYFBNLO-SECBINFHSA-N 296.710 0.735 0 40 CCAB COC(=O)[C@@H]1CNC[C@H]1NC(=O)OCc1ccccc1 199784830 DSOZCTHYHKINTK-VXGBXAGGSA-N 278.308 0.674 0 40 CCAB COCC(=O)N1CCC[C@@H]2CN(C(=O)c3ccco3)C[C@@H]21 96054201 OVTKFIPVUBPQIE-NEPJUHHUSA-N 292.335 0.989 0 40 CCAB COCC(=O)N1CC[C@]2(C[C@H](Nc3ncccn3)CO2)C1 96047756 LSUXQVUWSFIVTA-FZMZJTMJSA-N 292.339 0.295 0 40 CCAB CN1CC[C@@H](c2ncc(CNC(=O)c3cnco3)[nH]2)C1 257224158 FANPDXQJMLFNKG-SECBINFHSA-N 275.312 0.747 0 40 CCAB CC(=O)Nc1ccc(CNC(=O)c2nccnc2N)cc1 25339936 QAZLDMNQISYKQE-UHFFFAOYSA-N 285.307 0.947 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1cccnc1 257279555 OHFDSQAKYOFYTE-CYBMUJFWSA-N 290.367 0.362 0 40 CCAB Cc1cncnc1C1CCN([C@@H]2COC[C@H]2O)CC1 257224766 FDHBXVFQUOCFNN-CHWSQXEVSA-N 263.341 0.724 0 40 CCAB CC(=O)N[C@@H](c1nccs1)C1CCN(CC(N)=O)CC1 257204549 AVDDVFGFKRZWQZ-GFCCVEGCSA-N 296.396 0.518 0 40 CCAB O=C(c1cncnc1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257329123 XIOVHNZQVOGPHK-ZIAGYGMSSA-N 285.303 0.741 0 40 CCAB O=C(O)[C@@H]1CCCN1C(=O)c1ccc(-n2ccnn2)cc1 263128810 LHYUDRILIUMRTK-LBPRGKRZSA-N 286.291 0.957 0 40 CCAB CCOC(=O)c1cn(C)nc1COCCN1CCOCC1 575440951 CZPBPAMPILCGJT-UHFFFAOYSA-N 297.355 0.446 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(C(=O)c1cnccn1)C2 575403368 IMUMRQVPJMUURN-SNVBAGLBSA-N 263.297 0.497 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cn(C)nc1C 585287724 CIFBKSRRBVJNEU-UPJWGTAASA-N 297.355 0.229 0 40 CCAB O=C1CC[C@@H](c2nc(CNC(=O)C3CCOCC3)no2)N1 1775964024 ONCOOEPMOWJKNK-VIFPVBQESA-N 294.311 0.064 0 40 CCAB biogenic,in-vitro O=C(C1CC1)N1CCCN(c2ccc3nncn3n2)CC1 1775995097 BLIPQSFDFVHPSR-UHFFFAOYSA-N 286.339 0.573 0 40 CCAB C[C@H]1CN(C)CCN1Cc1nnnn1-c1ccccc1 89939330 KGUIVPCSHUVXJB-LBPRGKRZSA-N 272.356 0.798 0 40 CCAB O=C1OC2(CNC2)[C@H]2CN(Cc3ccccc3)CCN12 1549160542 GPVYXLTUMWRNCN-CYBMUJFWSA-N 273.336 0.665 0 40 CCAB CN1OC2(CC1=O)CN(C(=O)COc1ccccc1)C2 1549161770 KXGSUSLNDPXJCS-UHFFFAOYSA-N 276.292 0.440 0 40 CCAB OC[C@@]1(Cc2cccc(F)c2)CN(C2COC2)CCO1 1615154278 GQHCWEPAOPOHKG-OAHLLOKOSA-N 281.327 0.830 0 40 CCAB c1cnn(C2(CNc3nccn4cnnc34)CC2)c1 1516051263 LHQJRPSYXARJPH-UHFFFAOYSA-N 255.285 0.922 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)N[C@@H]1CCSC1=O 585149547 GIMIXMVUEMNQOY-IWSPIJDZSA-N 284.381 0.543 0 40 CCAB NC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21 12375044 LFYIACWKJKDRSY-UHFFFAOYSA-N 283.081 0.464 0 40 CCAB O=C(O)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 12997613 NHDVPJCXYONAJB-UHFFFAOYSA-N 259.258 0.965 0 40 CCAB CC1(C)O[C@H]2CO[C@@]3(CN)OC(C)(C)O[C@@H]3[C@@H]2O1 3851462 VLUAPWWRTMJKAJ-HAYRHPOISA-N 259.302 0.343 0 40 CCAB O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc(F)cc1 7327466 UHYUBCBXTSRQOW-UHFFFAOYSA-N 277.255 0.705 0 40 CCAB Cc1cn2nc(C(=O)N3CC[C@](F)(C(N)=O)C3)ccc2n1 1888857136 SQYBOEGFGSARCT-CYBMUJFWSA-N 291.286 0.077 0 40 CCAB CCN1C(=O)C[C@@H](Nc2ccc3c(c2)OCO3)C1=O 102615846 HQGZLBOYYFWWIS-SECBINFHSA-N 262.265 0.975 0 40 CCAB NC(=O)c1ccsc1NC(=O)CN1CCOCC1 23995395 BJGIYPDZGPCLNV-UHFFFAOYSA-N 269.326 0.118 0 40 CCAB O=C(NCCOc1ccccc1)c1ccc(=O)[nH]n1 25642813 PSJLQZQOCJZWLU-UHFFFAOYSA-N 259.265 0.579 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)c2cscn2)C1 257234716 GUVOHKUQCSJGEM-NSHDSACASA-N 255.343 0.282 0 40 CCAB Cc1c(N)cc(C(=O)N2CCC[C@@H]2C(N)=O)cc1F 37641503 UNBAEDKFWYYOPA-LLVKDONJSA-N 265.288 0.806 0 40 CCAB Cc1ccc(OC[C@@]2(O)CCCN(CC(N)=O)C2)cc1C 2037916151 RMWOCHZXZDJCSN-MRXNPFEDSA-N 292.379 0.994 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)Nc1ccon1)Cc1ccco1 206620322 CMSCLMYTUNGMJS-ZDUSSCGKSA-N 293.279 0.316 0 40 CCAB Cc1nnc(CNC(=O)C(=O)Nc2ccc(Cl)cn2)o1 38946346 VVYHYFHOVXWNPF-UHFFFAOYSA-N 295.686 0.681 0 40 CCAB COc1ccc(CCN2C(=O)CC(=O)NC2=O)cc1 100250559 NMJDBIBOYMAZRC-UHFFFAOYSA-N 262.265 0.706 0 40 CCAB CC(C)(CO)Nc1c(NCc2ccccn2)c(=O)c1=O 101700640 QCIJIDDJAWUJJL-UHFFFAOYSA-N 275.308 0.473 0 40 CCAB Cc1ccn([C@@H](C)C(=O)Nc2cnn(C)c2C(N)=O)n1 2778516 HYSZFDFNIJYQKW-QMMMGPOBSA-N 276.300 0.224 0 40 CCAB CCCNC(=O)CNC(=O)[C@@H]1COc2ccccc2O1 22692319 ABJYLNSZLSFEEQ-LBPRGKRZSA-N 278.308 0.469 0 40 CCAB CC[C@H](CO)NC(=O)NCc1ccc(N(C)C)nc1 47601596 WKFKLFYMITYGLJ-LLVKDONJSA-N 266.345 0.718 0 40 CCAB C[C@@H](O)CNC(=O)N[C@H]1CCCN(c2ncccn2)C1 43002274 HVQOXQKGSKWNIL-MNOVXSKESA-N 279.344 0.125 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)/C=C/c2ccco2)CCO1 43700608 DKEGHCJTMXABLY-FSIBCCDJSA-N 251.238 0.605 0 40 CCAB O=C(CN(C(=O)[C@H]1C[C@H]2CC[C@H]1O2)C1CC1)NC1CC1 108080422 IQTSPODEECFJHJ-FRRDWIJNSA-N 278.352 0.824 0 40 CCAB C[C@@H](CNC(=O)c1nccnc1N)N1CCC[C@@H](C)C1 57309678 WITCSNBIPQVPPR-MNOVXSKESA-N 277.372 0.909 0 40 CCAB COCC(=O)N1CCN([C@@H](C)c2nc(C)no2)CC1 47994369 HMSGVEATOISMMK-VIFPVBQESA-N 268.317 0.230 0 40 CCAB Nc1ncncc1CNC(=O)c1ccc2c(c1)CCO2 84452060 XJGNHIFJLKWVKK-UHFFFAOYSA-N 270.292 0.924 0 40 CCAB CONC(=O)Cn1c(S)nnc1-c1ccc(OC)cc1 12779477 MJIKSNHIKIEPFQ-UHFFFAOYSA-N 294.336 0.920 0 40 CCAB C[C@@H](Nc1cccc(OCC(N)=O)c1)C(=O)N1CCCC1 28354379 LEZSQRUEDKAMHH-LLVKDONJSA-N 291.351 0.974 0 40 CCAB O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@H]23)OCO4 21992900 XGVJWXAYKUHDOO-MSQAHXEGSA-N 287.315 0.749 0 40 CCAB biogenic,in-vitro NCC1CCN(N2C(=O)c3ccccc3C2=O)CC1 2525544 XUOVHYFKGIPLHC-UHFFFAOYSA-N 259.309 0.868 0 40 CCAB COC(=O)Cc1c(O)ccn(CC(F)(F)F)c1=O 4060950 JOIZSMUBSHBFCH-UHFFFAOYSA-N 265.187 0.832 0 40 CCAB CS(=O)(=O)NCc1nc(-c2cccs2)no1 13734576 NMIOONCSZHMMAC-UHFFFAOYSA-N 259.312 0.847 0 40 CCAB CCO/C=C1/C(=O)N=C(N2CCCCC2)N=C1N 4737086 HOBJGGHHTQHSMG-CMDGGOBGSA-N 250.302 0.646 0 40 CCAB Cc1ccc(N2CC(N)=C(n3cc[n+](C)c3)C2=O)cc1 4864870 UZWYHRAZJHUSOJ-UHFFFAOYSA-O 269.328 0.795 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1ccc2ccccc2n1 5845686 TXHGTMCPTLNIPE-UHFFFAOYSA-N 299.286 0.943 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218249027 OJHIAMYBXQIIKY-WZRBSPASSA-N 283.349 0.535 0 40 CCAB O=C(CC[C@@H]1N=C(O)N(Cc2ccco2)C1=O)NC1CC1 9482849 LCWGGNIIWMJEQK-NSHDSACASA-N 291.307 0.963 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)Cc3cccnc3)CCO2)n1 84271499 OTTXZROYWMFHTI-GFCCVEGCSA-N 287.323 0.651 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@H]1OCCc2ccccc21 88374907 WXSRJJZZGSREAH-OLZOCXBDSA-N 291.303 0.612 0 40 CCAB CN(C)c1ncc(CNC(=O)Nc2cn[nH]c2)n1C 75139360 RHWDSXHLAPOMSX-UHFFFAOYSA-N 263.305 0.531 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)NCCN(C(C)C)C1CC1 75606906 UMSLSIMGRGJVBW-ZDUSSCGKSA-N 296.415 0.779 0 40 CCAB Cc1cc(C(=O)N2CCN(C)CC2)nc(N(C)C)n1 72241192 HANJWKWBXFQXQL-UHFFFAOYSA-N 263.345 0.239 0 40 CCAB CC(C)[C@H](N)C(=O)N(C[C@@H]1CCN(C)C1)C1CC1 79407724 IVJZOOBQUCMUAU-YPMHNXCESA-N 253.390 0.912 0 40 CCAB CCn1cc(-c2ccnc3nc(CC(=O)O)nn23)c(C)n1 35655497 MYIMCURXWFPBGN-UHFFFAOYSA-N 286.295 0.943 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 44867010 WQWOMEUOPBKSCD-NSHDSACASA-N 298.364 0.504 0 40 CCAB CN(C)C(=O)OCCn1nc2c(cc1=O)CCCC2 130242625 UIYUOGUFQGJZSD-UHFFFAOYSA-N 265.313 0.820 0 40 CCAB O=C(NC1CC1)[C@H]1CSCN1C(=O)C1CCC1 89598015 SZNQUAXRKNDHDN-SNVBAGLBSA-N 254.355 0.967 0 40 CCAB CN1CCN(c2nnnc3c2cnn3-c2ccccc2)CC1 49029788 XNWDAFSXISIQBE-UHFFFAOYSA-N 295.350 0.962 0 40 CCAB COCCNCc1cnc(N2CCOCC2)nc1 48326648 MFHBPBCKFLVACH-UHFFFAOYSA-N 252.318 0.049 0 40 CCAB CC(C)NS(=O)(=O)[C@@H]1CCN(Cc2ccnc(N)c2)C1 225615237 YGNXBFBAOLBYSI-GFCCVEGCSA-N 298.412 0.566 0 40 CCAB COC(=O)[C@@](C)(NCC(=O)N1CCCC1)C1CC1 96489116 ZXFGIQYDEWLAPQ-ZDUSSCGKSA-N 254.330 0.540 0 40 CCAB O=C(CN1CCC[C@H]1CCCO)NCc1cccnc1 96420049 KWSBIAPZCFRAGQ-AWEZNQCLSA-N 277.368 0.935 0 40 CCAB O=C1CO[C@H]2CN(CC3=Cc4ccccc4OC3)C[C@@H]2N1 257211851 CASUCKKPZDKOHY-ZFWWWQNUSA-N 286.331 0.662 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)NCCc1cccs1 16419583 CKOCMNSLMAMGMA-UHFFFAOYSA-N 283.397 0.603 0 40 CCAB CC(=O)N[C@]1(C(=O)N2CC(O)C2)CCCc2ccccc21 95422176 NJBCEWNUXAFTFF-MRXNPFEDSA-N 288.347 0.557 0 40 CCAB CCCSCC(=O)N(C)CCNC(=O)N(C)C 95456688 BCXJOIDFAFCFBO-UHFFFAOYSA-N 261.391 0.859 0 40 CCAB CCOc1ccccc1C(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468660 BPLBDNPYPXFBPZ-NTZNESFSSA-N 279.336 0.947 0 40 CCAB Cn1cc(CCNC(=O)c2cc3c([nH]c2=O)CCC3)cn1 89755689 ASKVJGBFVZNQQR-UHFFFAOYSA-N 286.335 0.570 0 40 CCAB O=C(NCC[C@H](O)c1ccoc1)C(=O)NC[C@H]1CCCO1 90613289 XSESMMLFFSXBMN-NEPJUHHUSA-N 296.323 0.115 0 40 CCAB O=C(N[C@H]1CCCN(CC(=O)N2CCCCC2)C1)C1CC1 1006521006 LLPNUCJHGKQATI-AWEZNQCLSA-N 293.411 0.990 0 40 CCAB Cc1n[nH]cc1CNC[C@H]1CN(C2CC2)CCO1 106379779 VJSVKXINESKDBO-ZDUSSCGKSA-N 250.346 0.671 0 40 CCAB COc1ccccc1[C@H](Nn1cnnc1)P(=O)(O)O 16228408 HVQRKJPNMBTUKI-SNVBAGLBSA-N 284.212 0.707 0 40 CCAB Cc1ccc(CN(C)C(=O)Cn2ncn(C)c2=O)o1 153947811 YICKZMYRVRXNML-UHFFFAOYSA-N 264.285 0.142 0 40 CCAB O=C1CN(Cc2ccc(-n3cccn3)cc2)CCN1 9049826 KSIPOWWMRIOFIL-UHFFFAOYSA-N 256.309 0.804 0 40 CCAB COc1ccc(C(=O)N2CCNC(=O)[C@@H]2C)cc1OC 12443648 SVICLSSMPNAGKH-VIFPVBQESA-N 278.308 0.664 0 40 CCAB CC[C@@H]1CO[C@@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1 1565546034 RJOVBDJOLLRWBZ-AAEUAGOBSA-N 289.397 0.839 0 40 CCAB COCCC(=O)N[C@H]1CCc2onc(CN(C)C)c2C1 2055730232 OKXGPVRMTXOMOZ-JTQLQIEISA-N 281.356 0.746 0 40 CCAB Cc1ccc(-n2nnc(C(=O)NC(C)(C)CO)n2)cc1 75163404 SXDQXBSERIDLDF-UHFFFAOYSA-N 275.312 0.471 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1nncs1 4128555 DTBVBKURAWEEKE-CWKFCGSDSA-N 265.294 1.000 0 40 CCAB Cc1cn(CC(=O)N2c3ccccc3C[C@H]2C)c(=O)[nH]c1=O 32788312 PKCPICUHQYZJLH-LLVKDONJSA-N 299.330 0.823 0 40 CCAB O=S(=O)(NCCN1CCOCC1)c1ccccc1F 33313481 VLDDAYNWIMLDRP-UHFFFAOYSA-N 288.344 0.436 0 40 CCAB O=c1ccc(-c2ccco2)nn1CN1CCOCC1 72402159 RMYGXVJVDYBZQX-UHFFFAOYSA-N 261.281 0.793 0 40 CCAB COC(OC)[C@]1(c2ccccc2)NC(=O)NC1=O 1690524 XQVJTXVVVSMTPU-GFCCVEGCSA-N 250.254 0.340 0 40 CCAB CC[C@@H](Oc1ccc(S(C)(=O)=O)cc1)C(N)=O 61679894 QRBCQSWIQAFZJS-SNVBAGLBSA-N 257.311 0.733 0 40 CCAB C[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O 4298428 BXUOABIVUVVWJH-SSDOTTSWSA-N 251.238 0.661 0 40 CCAB N=c1c2c(ncn1N)CCN(Cc1ccccc1)C2 4900573 WLMKCJGFUZCAML-UHFFFAOYSA-N 255.325 0.635 0 40 CCAB COC(=O)c1ccoc1CN(C)CC(=O)N(C)C 55255957 RDYHISHDKPUVRX-UHFFFAOYSA-N 254.286 0.586 0 40 CCAB CCOC(=O)C1=C(CN2CCCC[C@H]2C)NC(=O)NC1 57322234 GZFLQIOJUIZGMV-SNVBAGLBSA-N 281.356 0.991 0 40 CCAB COC[C@@H](O)CN1CCN(Cc2ccccn2)CC1 72406008 MMPADAHMEPNPNU-AWEZNQCLSA-N 265.357 0.207 0 40 CCAB O=C(NC[C@H]1CCCO1)C1CCN(c2ncccn2)CC1 26722220 OAHHUIDAFSLGDT-CYBMUJFWSA-N 290.367 0.988 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@H]3CCCO3)CC2)no1 44870963 VSWZHESMTHHKEA-CYBMUJFWSA-N 279.340 0.806 0 40 CCAB CNC(=O)NC(=O)CSc1ccccc1C(=O)O 12785819 IYCDXXUTCLIEEE-UHFFFAOYSA-N 268.294 0.933 0 40 CCAB COC(=O)c1ccc([C@H]2CN(C(C)=O)CCN2)cc1 72344003 IZNRNLNQYOMIPW-CYBMUJFWSA-N 262.309 0.966 0 40 CCAB COCCN1C[C@H](C(=O)N[C@H](C)c2ccccn2)CC1=O 45308956 ZXFPKLJNDKEXNV-VXGBXAGGSA-N 291.351 0.754 0 40 CCAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1 3302281 LOAWYMQCTVSJAA-UHFFFAOYSA-N 295.295 0.101 0 40 CCAB O=C(CCn1cccn1)NCc1ccc(-n2cncn2)nc1 48368222 MJFZEWUWOZNEMG-UHFFFAOYSA-N 297.322 0.565 0 40 CCAB CC(C)COCCCNC(=O)C1=NN(C)C(=O)CC1 48343674 XAZIQOBOHKZNLA-UHFFFAOYSA-N 269.345 0.774 0 40 CCAB COCCNC(=O)c1cc2c([nH]c1=O)CCCC2=O 29462799 UGKMRKPOZRHDDH-UHFFFAOYSA-N 264.281 0.270 0 40 CCAB CC(=O)N1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1 11961731 BEBBTFNQZAMHAD-AWEZNQCLSA-N 275.352 0.247 0 40 CCAB CO[C@H](C)C(=O)NCc1cccnc1-n1cccn1 49114377 YACHBDOZYWZABU-SNVBAGLBSA-N 260.297 0.918 0 40 CCAB Cn1cnnc1[C@@H]1CCCN(C(=O)NC[C@@H]2CCCO2)C1 65410726 XKYLSEDZCUKIFH-NEPJUHHUSA-N 293.371 0.883 0 40 CCAB Cc1ccc(-n2nc(CO)c(C(=O)NCCO)n2)cc1C 21149103 JYNDMTMQAFAYDX-UHFFFAOYSA-N 290.323 0.099 0 40 CCAB Cc1c(C(=O)N2CCN(c3ncccn3)CC2)cnn1C 82316022 KNECDYGFZQHRFT-UHFFFAOYSA-N 286.339 0.481 0 40 CCAB Cn1cc(CN[C@H]2CCCN(c3cccnn3)C2)cn1 69775359 DCCITGKLNBHXPH-ZDUSSCGKSA-N 272.356 0.969 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)NCCn2cccn2)C[C@@H](C)O1 69926794 VRHUFJMNCMSNIG-JHJVBQTASA-N 280.372 0.497 0 40 CCAB O=C(NCc1ccnc(-n2cccn2)c1)c1c[nH]c(=O)[nH]1 71837473 IMBMAQBURRPXBC-UHFFFAOYSA-N 284.279 0.214 0 40 CCAB Cc1ccc(C)c([C@@H](O)CN2C[C@@H](C(N)=O)O[C@H](C)C2)c1 95414027 DTOMTTULZRAEOO-SNPRPXQTSA-N 292.379 0.911 0 40 CCAB CNS(=O)(=O)CC(=O)N(C(C)C)C1CCCC1 75107597 HKKBMVBQOWAUOM-UHFFFAOYSA-N 262.375 0.715 0 40 CCAB O=C1CC[C@H](NC(=O)c2cc3ccccc3o2)C(=O)N1 89755966 FQTWRTCTQMITLG-VIFPVBQESA-N 272.260 0.968 0 40 CCAB CCCCNC(=O)NCc1nnn2c1C(=O)N(CC)CC2 306144936 ZSRRSBIZQVTFIJ-UHFFFAOYSA-N 294.359 0.353 0 40 CCAB O=C(CO[C@H]1CO[C@@]2(CCNC2)C1)N1CCCC1 306142520 XBOMFOBUKDLLGB-YPMHNXCESA-N 254.330 0.146 0 40 CCAB CCS(=O)(=O)NCCN(C(C)C)C1CCOCC1 77322665 VOUYEBKAGMUGTG-UHFFFAOYSA-N 278.418 0.815 0 40 CCAB CN(C(=O)CN)[C@H]1CCN(C(=O)OCc2ccccc2)C1 79392839 XUKUCSAVUKJQCJ-ZDUSSCGKSA-N 291.351 0.815 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 72378225 HPUXEFFMHUEGDE-ZDUSSCGKSA-N 264.329 0.408 0 40 CCAB C[C@@H]1C/C(=C2\N[C@H]3CCCC[C@H]3NC2=O)C(=O)O1 33839013 IQQQUQQHKQYILQ-QOLRJTFGSA-N 250.298 0.607 0 40 CCAB O=S1(=O)C=C[C@@H](NC(=S)OCCCCCCO)C1 40167913 HHONQWBIGDVUNC-SNVBAGLBSA-N 293.410 0.741 0 40 CCAB O=C(c1ccc(O)nn1)N(C[C@@H]1CCOC1)C1CC1 44941015 IKEHSFNEFGZGDE-VIFPVBQESA-N 263.297 0.823 0 40 CCAB CCCCN(CC(N)=O)CC(=O)N(C)Cc1ccco1 48048434 FPPCNLPMGPCLOU-UHFFFAOYSA-N 281.356 0.825 0 40 CCAB CC(=O)Nc1cccc(CC(=O)N2CCN(C)CC2)c1 89265555 HFGHHVNQRAEJNL-UHFFFAOYSA-N 275.352 0.962 0 40 CCAB COc1ccc(CN(C(C)=O)[C@H](C)C(=O)NCCO)cc1 222971531 XGSXBHCGSONZGA-LLVKDONJSA-N 294.351 0.541 0 40 CCAB CC(=O)c1ccc(CNC(=O)[C@@H]2CCCN2)nc1C 195554897 HQIKTYFTPCZAPG-ZDUSSCGKSA-N 261.325 0.961 0 40 CCAB COCCOC(=S)N[C@@]1(C)CCS(=O)(=O)C1 40168997 PJPZEJIQFSAGQC-VIFPVBQESA-N 267.372 0.101 0 40 CCAB Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)NCCCO)O2 40808657 FYEXBLXZVGGIKQ-CQSZACIVSA-N 278.308 0.583 0 40 CCAB O=C(NCC[C@H](O)c1ccco1)C(=O)NC[C@H]1CCCO1 77112553 NRHHKTLPSNZSAP-MNOVXSKESA-N 296.323 0.115 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@@H](C)O)C[C@@H]2C)[nH]n1 194018911 DERMASBAGICDFL-WDEREUQCSA-N 266.345 0.245 0 40 CCAB COC(=O)[C@H](O)C1CCN(CCN2CCCCC2)CC1 95432445 YWVHCHXLRQHGAQ-CQSZACIVSA-N 284.400 0.718 0 40 CCAB Cn1cc(N2C[C@@]3(CCN(C(=O)C4CC4)C3)CC2=O)cn1 96239305 MTMJBPZGOJNQAQ-HNNXBMFYSA-N 288.351 0.786 0 40 CCAB O=C(c1ccco1)N1C[C@H]2CCCN(C(=O)CO)[C@H]2C1 96246257 NYTXGQWOZLHKMT-MNOVXSKESA-N 278.308 0.335 0 40 CCAB Cn1ccnc1N1CCN(C(=O)CC2CCOCC2)CC1 96436915 MMJLJCWHCQWRNX-UHFFFAOYSA-N 292.383 0.885 0 40 CCAB O[C@@H](CNc1ncc(Cl)cn1)CN1CCOCC1 96449383 IOFWKLILTXMVJD-JTQLQIEISA-N 272.736 0.235 0 40 CCAB Cc1noc(-c2cncnc2-n2cnc(C(=O)O)c2)n1 96517376 XXMCTFUYTDDSQK-UHFFFAOYSA-N 272.224 0.719 0 40 CCAB CCCS(=O)(=O)N1Cc2cncn2C[C@H](COC)C1 96207452 DJDCKKYLEASHCG-NSHDSACASA-N 287.385 0.701 0 40 CCAB CN(C)C(=O)N1CC[C@@]2(C[C@H](N3CCCC3=O)CCO2)C1 96207213 JUKHBNAILXBDHD-IUODEOHRSA-N 295.383 0.914 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(CN)C(=O)O 242463751 DIXPNMYYHODTFO-UMNHJUIQSA-N 287.312 0.366 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)CO 242495499 GFONSLHUPCCHSF-QJPTWQEYSA-N 289.784 0.930 0 40 CCAB Cc1nc(O)cc([C@H]2CN(Cc3cncn3C)CCO2)n1 257265575 LZGARWHVGZWOIK-CYBMUJFWSA-N 289.339 0.798 0 40 CCAB COc1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cc1F 257299048 RONIADVLOJGEGL-AWEZNQCLSA-N 296.298 0.551 0 40 CCAB CC(=O)N1CCN(C2CCCCC2)C[C@@H]1C(N)=O 257331382 XSPVSMKVWFITKG-GFCCVEGCSA-N 253.346 0.337 0 40 CCAB Cc1ncsc1C(=O)N1C[C@@H](O)[C@H](N(C)C)C1 205686742 USXVEIFDKZOLMU-RKDXNWHRSA-N 255.343 0.198 0 40 CCAB Cn1cc(-c2ccc(CNC(=O)Cn3cccn3)cn2)cn1 575616263 KOOHBAWZNJUPLL-UHFFFAOYSA-N 296.334 0.995 0 40 CCAB Cc1nn(C)c(C)c1C(=O)NCCCS(C)(=O)=O 48952406 AIKVUGJJSZYSDC-UHFFFAOYSA-N 273.358 0.201 0 40 CCAB Cn1cc(C(=O)NC[C@](C)(O)C(=O)O)c2ccccc21 90275818 FBIPSPVXGVFFOT-AWEZNQCLSA-N 276.292 0.744 0 40 CCAB CCc1nsc(N2CCN(C[C@@H](O)COC)CC2)n1 96441692 FZKSPUDSJCDUFJ-SNVBAGLBSA-N 286.401 0.230 0 40 CCAB COC(=O)[C@@H]1C[C@](C)(O)CN1C(=O)OC(C)(C)C 146350659 UGXFWKASINGYGX-UFBFGSQYSA-N 259.302 0.920 0 40 CCAB NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1 13585631 ZDJBRRKVTAMMCW-UHFFFAOYSA-N 286.334 0.373 0 40 CCAB CN(C)C(=O)[C@H]1CNC[C@]12CCc1ccccc1C(=O)N2 19581189 BPFJDRCOVLZMKI-CZUORRHYSA-N 287.363 0.409 0 40 CCAB C[C@H]1CC(=O)N=C(SCC(=O)N2CCCCC2)N1 6824411 ORAFRJQYLYIANC-VIFPVBQESA-N 269.370 0.997 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC(n3ccnn3)CC2)c1 206941555 RFVQNXDKTWYZIV-UHFFFAOYSA-N 296.356 0.037 0 40 CCAB COCC(=O)Nc1c(C)nc2ccc(C)cn2c1=O 12180767 MIANNNSRTKNGLK-UHFFFAOYSA-N 261.281 0.896 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)Nc1ncccn1 585149904 YYHJNRNVWCEIQX-RKDXNWHRSA-N 262.313 0.823 0 40 CCAB Cn1c(SCCC(N)=O)nnc1C(F)(F)F 11676643 STUZMRQIOBUDBM-UHFFFAOYSA-N 254.237 0.801 0 40 CCAB CN(C)c1ccc(N2CCN(c3cnccn3)CC2)nn1 1889078111 VZEYOESVNXLIQL-UHFFFAOYSA-N 285.355 0.659 0 40 CCAB Cc1ccnc2nc(C(=O)N3CCN[C@@H](C)[C@@H]3C)nn12 262809806 QTQKAVCFPLLMPR-UWVGGRQHSA-N 274.328 0.255 0 40 CCAB CO[C@@H]1CO[C@]2(CCCN(C(=O)c3ncn(C)n3)C2)C1 1565542620 FPDDWSZYUUVBFD-GXFFZTMASA-N 280.328 0.225 0 40 CCAB CCn1nnc2c(=O)n(CC(=O)c3ccccc3)cnc21 13531662 BZPUSWUNMLUTDZ-UHFFFAOYSA-N 283.291 0.891 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(C(=O)C3CC3)C2)C1 2055798608 AFAAEIMPYHQGSG-UHFFFAOYSA-N 272.370 0.280 0 40 CCAB Cc1ccc(N2C[C@@H](C(=O)Nn3cnnc3)CC2=O)cc1 20367548 WEIWBBVDFROARS-NSHDSACASA-N 285.307 0.710 0 40 CCAB O=C(NCCCCNC(=O)NC1CC1)NC1CC1 40545804 QIXJXCXWSHULKI-UHFFFAOYSA-N 254.334 0.690 0 40 CCAB CC(C)(CNC(=O)Cn1cnnn1)c1ccccc1 40074428 UELZAJBBPJKWNH-UHFFFAOYSA-N 259.313 0.767 0 40 CCAB COC[C@@H](C)NC(=O)Cn1cnc2ccc(C)cc2c1=O 40538870 XRLFQDARVYITCW-LLVKDONJSA-N 289.335 0.856 0 40 CCAB O=S1(=O)CCN([C@@H](CO)Cc2ccccc2)CC1 52521513 QEJWKZYPQNPZQU-CYBMUJFWSA-N 269.366 0.320 0 40 CCAB C[C@@]1(CC2=NCCN2)OC[C@@H](CN2CCCCC2)O1 12321011 GGDSWLXRWLVKQE-TZMCWYRMSA-N 267.373 0.996 0 40 CCAB Cn1nnnc1SCCC(=O)Nc1nccs1 22263775 VXXKHLGJDUTSRS-UHFFFAOYSA-N 270.343 0.788 0 40 CCAB CCCn1nnnc1SCC(=O)N1CCOCC1 1357463 FGOLQODJYKRVAR-UHFFFAOYSA-N 271.346 0.034 0 40 CCAB CC(C)(CNC(=O)c1ccc(O)nn1)N1CCOCC1 22618235 AXNSMORYJJTCLK-UHFFFAOYSA-N 280.328 0.023 0 40 CCAB CN1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1 22794756 MSFNTLXMKSTICY-UHFFFAOYSA-N 282.388 0.392 0 40 CCAB Cc1nc(C)c(CC(=O)NC[C@@H]2CCOC2)c(=O)[nH]1 42369961 BXEUHCWOOKOYOX-JTQLQIEISA-N 265.313 0.082 0 40 CCAB C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCN(C)CC1 24990287 TWBOITOGBRYPGU-NSHDSACASA-N 290.367 0.360 0 40 CCAB CCOC(=O)N(C)CC(=O)N1C[C@@H](C)OC[C@@H]1C 47862728 HVDOKVQXFNLVTB-VHSXEESVSA-N 258.318 0.711 0 40 CCAB C[C@H](C(=O)N(C)C)N1CCN(c2ccccc2O)CC1 57312419 AUWMZUKQWROIJZ-GFCCVEGCSA-N 277.368 0.991 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@H]1CCc2nccn2C1)C(C)C 97197688 VZTJPZSKYBPCIX-AAEUAGOBSA-N 278.356 0.475 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCN(c2ccccc2F)CC1 12550231 ACLXNOKQAZJNHU-JTQLQIEISA-N 294.330 0.531 0 40 CCAB CCCNC(=O)CN1C(=O)N[C@H](CCSC)C1=O 3296658 XZNIDAZZDAAHBT-MRVPVSSYSA-N 273.358 0.186 0 40 CCAB COCCn1nc(C(=O)NCc2ccco2)ccc1=O 22461393 FVLNBKBGTXVIOC-UHFFFAOYSA-N 277.280 0.413 0 40 CCAB Cc1n[nH]c(N)c1[C@@](O)(c1nccn1C)C(F)(F)F 24927166 RDOPSVUQKFRPIP-SECBINFHSA-N 275.234 0.832 0 40 CCAB NC(=O)NC(=O)COC(=O)c1cc(=O)c2ccccc2o1 3305334 AOKHIAPMMVTEPZ-UHFFFAOYSA-N 290.231 0.145 0 40 CCAB CCOc1ncccc1C(=O)N[C@@H]1CCS(=O)(=O)C1 12899920 DYYKMOJLXMIKMF-SECBINFHSA-N 284.337 0.397 0 40 CCAB Cc1sc(=O)n(CC(=O)NCCC(=O)N(C)C)c1C 49097760 HJRBNZYEJXBKDX-UHFFFAOYSA-N 285.369 0.121 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccc(N3CCCC3)nc2)N1 65609281 DKURYSUMEWRPDW-GFCCVEGCSA-N 288.351 0.577 0 40 CCAB C[C@@H](O)[C@H](NC(=S)Nc1ccccc1)C(=O)O 4817272 VVKYSGRWHJTXIQ-APPZFPTMSA-N 254.311 0.807 0 40 CCAB Cn1cc([C@@H]2CCCN2CC(=O)NC2CCOCC2)cn1 71797129 PGUPEPDOTVNWID-AWEZNQCLSA-N 292.383 0.852 0 40 CCAB NC(=O)CSCC(=O)N1CCc2ccccc2CC1 96407938 YPIRDMDMCHTGHB-UHFFFAOYSA-N 278.377 0.832 0 40 CCAB C[C@H](C(=O)N1CCCC1)N1CCO[C@H](CN(C)C)C1 71878851 HBWYVOVNJREMHS-CHWSQXEVSA-N 269.389 0.260 0 40 CCAB C/C(NCCO)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 8554098 AOABHEUIFVELGG-PKNBQFBNSA-N 289.291 0.125 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1 19936404 ZCLPCUCAUCBJCU-UHFFFAOYSA-N 297.336 0.057 0 40 CCAB COC(=O)[C@@](C)(O)CNC(=O)[C@@H](C)Cc1ccccc1 95942118 SWCMITBQWRGUFS-NHYWBVRUSA-N 279.336 0.905 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)N[C@H](C)c1nncn1C 89904359 NJMDJCKIJQZLQH-VHSXEESVSA-N 277.332 0.461 0 40 CCAB CCOCC(=O)N[C@H]1CCCN(c2ccn(C)n2)C1=O 89986637 RGKKNFFJMAVCKO-JTQLQIEISA-N 280.328 0.068 0 40 CCAB CCc1nc([C@H]2CCCN2CCN2C(=O)CNC2=O)no1 75573227 FKQLIPJTAJOTRI-SECBINFHSA-N 293.327 0.321 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)NC(C1CC1)C1CC1 42507447 QNJOJXRMLCYKOM-UHFFFAOYSA-N 267.373 0.487 0 40 CCAB COc1ccccc1N1CCN(C(=O)NCC(=O)O)CC1 35321322 OSDHNHCEJNCDPA-UHFFFAOYSA-N 293.323 0.611 0 40 CCAB C[C@](O)(CNC(=O)C(=O)NCc1cccs1)C1CC1 62021757 YPBYNOOUQRDWSA-ZDUSSCGKSA-N 282.365 0.642 0 40 CCAB COC[C@@](C)(O)CNC(=O)C(=O)Nc1ccc(C)c(F)c1 70643996 HHUBXSHXKYXOAI-AWEZNQCLSA-N 298.314 0.586 0 40 CCAB O=C(NC1CCCC1)[C@H]1CN(c2ncccn2)CCO1 72379299 RHYBSBRGPZGWBG-GFCCVEGCSA-N 276.340 0.741 0 40 CCAB CC1(C)CN(CCO[C@@H]2CCCCO2)CCN1CCO 225532648 UPXWYYNYQPSQAI-CQSZACIVSA-N 286.416 0.918 0 40 CCAB O=C1OC[C@@]2(CO)COC[C@H](Cc3ccccc3)N12 329780375 ROGPGZMMPWOVDG-GXTWGEPZSA-N 263.293 0.811 0 40 CCAB CCOCc1nnc2n1CCN(C(=O)c1c[nH]cn1)C2 96084410 KIWAUXGEHNTYNT-UHFFFAOYSA-N 276.300 0.194 0 40 CCAB O=S(=O)(c1ccccc1)N1C[C@H]2CNC[C@@H]2C1 90321903 KAPFIAXPSKUPKE-GHMZBOCLSA-N 252.339 0.527 0 40 CCAB Cc1cc(=O)n(CCC(=O)O)c(=O)n1-c1ccccc1 98063751 ZCFUYHWJEMKEPB-UHFFFAOYSA-N 274.276 0.782 0 40 CCAB CC(C)N(C)CCNC(=O)C(=O)Nc1cccnc1 96410747 LCPOGFFOCXDFDQ-UHFFFAOYSA-N 264.329 0.477 0 40 CCAB COCC[C@]1(C(=O)O)CCCN(Cc2cn[nH]n2)C1 91932236 ZOUWMEMLLSLTHU-GFCCVEGCSA-N 268.317 0.508 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@H]1CCCC2(CNC2)O1 96051007 UMKIFMXAOUOLDK-WDEREUQCSA-N 254.330 0.193 0 40 CCAB N[C@@H](CCc1cc(=O)oc2cc(O)ccc12)C(=O)O 95642936 QEQAKQQRJFWPOR-JTQLQIEISA-N 263.249 0.843 0 40 CCAB Cc1c[nH]c([C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1 257259208 KXIJXXFKQMEDQP-SNVBAGLBSA-N 281.341 0.967 0 40 CCAB COc1ncc(CN2CC[C@H](O)[C@]3(CCCO3)C2)cn1 257274572 NLQFUNCBPVYQJU-JSGCOSHPSA-N 279.340 0.601 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)CCn2nccc2C)[C@H]1O 257266773 MEMLLWZHPXGIOE-UMVBOHGHSA-N 295.383 0.968 0 40 CCAB Cc1nccc(C(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)n1 257272068 NAYFSDWPJZEDQB-MRVWCRGKSA-N 290.367 0.503 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)CO 252515597 MCLNCOFIIYRDIX-HBNTYKKESA-N 275.757 0.540 0 40 CCAB CCn1cncc1CN1C[C@@H](CC(=O)NC)[C@@H](OC)C1 585276089 LTHKEFLZVKYBNX-YPMHNXCESA-N 280.372 0.486 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)Nc1nnc(C)s1 670091140 ZXBVAAIJXDPUCB-UHFFFAOYSA-N 280.309 0.806 0 40 CCAB O=C1C[C@@H](NC(=O)c2ccc3ccccc3n2)CN1 75158237 OLDDRRDTFAMWLD-SNVBAGLBSA-N 255.277 0.853 0 40 CCAB Cn1cc(C(=O)N2CCCC2)cc(NC(=O)C2CC2)c1=O 38486381 LZCMGULLJYDATP-UHFFFAOYSA-N 289.335 0.970 0 40 CCAB Nc1ncnn2c(CCCO)cc(Br)c12 113023189 GZYDRXKZNYBBQO-UHFFFAOYSA-N 271.118 0.999 0 40 CCAB OC[C@]1(Cc2ccccc2)CN(C2COC2)CCO1 1615159004 TXVXRBRMFVBONN-HNNXBMFYSA-N 263.337 0.691 0 40 CCAB Cc1c[n+]2ccsc2n1CCCS(=O)(=O)O 5029370 RJAVXRBROTUPEM-UHFFFAOYSA-O 261.348 0.875 0 40 CCAB N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1 11754561 HWNDKQJIJZPRQG-ZDUSSCGKSA-N 273.336 0.897 0 40 CCAB Cc1cc(-c2nc3c4cnn(C)c4ncn3n2)n[nH]1 6400066 IQNDHEMXNIDFJF-UHFFFAOYSA-N 254.257 0.710 0 40 CCAB O=C(N1CCOCC1)N1CC[C@H](Oc2ncc(F)cn2)C1 407947154 XVICSYCBTBGERY-NSHDSACASA-N 296.302 0.521 0 40 CCAB Cc1ccc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)cc1 607853797 AXQNYBFLDCOEBX-ZDUSSCGKSA-N 275.352 0.484 0 40 CCAB CC(C)NC(=O)CN(C)C(=O)CN1CCSC1=O 7241925 ZDPJLHISJAFOMS-UHFFFAOYSA-N 273.358 0.138 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccoc2)cc1 12753013 YHEJWSPVPBEQFY-UHFFFAOYSA-N 294.332 0.900 0 40 CCAB Cc1cnc(NC(C)(C)CNS(C)(=O)=O)nc1 708274689 NHJLJJZAELCKQV-UHFFFAOYSA-N 258.347 0.525 0 40 CCAB O=C(NCCOCCN1C(=O)CCC1=O)c1ccsc1 575621150 YULSIXNURICMQM-UHFFFAOYSA-N 296.348 0.644 0 40 CCAB Cn1ccnc(O[C@@H]2Cc3ccccc3[C@H]2N)c1=O 585652732 ULHJITFBERUWIO-VXGBXAGGSA-N 257.293 0.784 0 40 CCAB CCN1CCN(C(=O)c2ccc(Cl)nn2)CC1 37651020 HPBFRWJWWDZKPC-UHFFFAOYSA-N 254.721 0.908 0 40 CCAB CCOC(=O)c1cnc(S[C@H](C)C(N)=O)nc1N 9339371 VUDDLCZEGHAUIM-RXMQYKEDSA-N 270.314 0.201 0 40 CCAB CC(=O)N1CCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1 40496968 YFSWYDTUVCJTDN-UHFFFAOYSA-N 288.307 0.974 0 40 CCAB CC(C)C[C@@H]1N=C(O)N(CCN2CCOCC2)C1=O 20478818 CJPZSQXPIGQMKP-NSHDSACASA-N 269.345 0.490 0 40 CCAB CCC(NCc1ccc(F)cc1)=C1C(=O)NC(=O)NC1=O 101063253 AWVAVAFUNVOFJU-UHFFFAOYSA-N 291.282 0.945 0 40 CCAB CONC(=O)c1ccc(C)c(NS(C)(=O)=O)c1 32759989 KDSAQURAOKVCPZ-UHFFFAOYSA-N 258.299 0.658 0 40 CCAB O=C(O)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1 22151379 CNOOSIOPWIHWIA-UHFFFAOYSA-N 297.270 0.831 0 40 CCAB Cc1cc(C)n(CC(=O)N(CC(=O)O)C2CC2)n1 37589322 COIVRMWZLXXWHC-UHFFFAOYSA-N 251.286 0.576 0 40 CCAB CSc1nc(N)c2ncn([C@@H]3C=C[C@@H](O)CO3)c2n1 4775800 CFOVCFKYMLEJOM-RQJHMYQMSA-N 279.325 0.576 0 40 CCAB CC(C)N1C[C@@H](NS(=O)(=O)Cc2ccon2)[C@H](C)C1 107059091 DYXTVJKUROANRI-ZYHUDNBSSA-N 287.385 0.823 0 40 CCAB O[C@H](CN1CCC2(CC1)OCCO2)C(F)(F)F 52530425 AWVDQCDERQFVPI-MRVPVSSYSA-N 255.236 0.749 0 40 CCAB C[C@H](CN1CCCC1=O)NC(=O)Nc1nncs1 58167337 AIHIIYPWUDPKLA-SSDOTTSWSA-N 269.330 0.671 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)O 37834826 GVBHSRIEXRVSFH-BDAKNGLRSA-N 252.270 0.971 0 40 CCAB C[C@H](NC(=O)c1cccc(-n2cnnn2)c1)[C@H]1CCCO1 27859373 AFTXYVCUJMMRFZ-GXFFZTMASA-N 287.323 0.960 0 40 CCAB Cc1cccc(C)c1OC[C@@H](C)NC(=O)c1n[nH]c(=O)[nH]1 95394280 KXRGYLHBWYVGNT-SNVBAGLBSA-N 290.323 0.912 0 40 CCAB CC(C)[C@H](O)CC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1 95446913 GDWBCWUZHPTHCX-MGPQQGTHSA-N 284.400 0.763 0 40 CCAB Cc1cnc(C(=O)N[C@H]2CCS(=O)(=O)C2)c(F)c1 1889070542 QHWSIDYUNXCHOE-QMMMGPOBSA-N 272.301 0.446 0 40 CCAB COc1ccc(-c2ncc3c(=O)[nH]c(=O)n(C)c3n2)cc1 45796103 OHVKVGQIGVWEFY-UHFFFAOYSA-N 284.275 0.692 0 40 CCAB COC(=O)c1c(C)n[nH]c1NC(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C 71284025 XHKRSHHXIGAQOI-YUMQZZPRSA-N 295.295 0.800 0 40 CCAB COc1ccc(-n2nnnc2SCCC(N)=O)cc1 7139425 YBCIBNXRGRMPDM-UHFFFAOYSA-N 279.325 0.638 0 40 CCAB COCc1cc(Cn2cc(Cl)c(=O)[nH]c2=O)no1 91329629 FYHGOEQNWONEPH-UHFFFAOYSA-N 271.660 0.373 0 40 CCAB COc1cc(CN2CCNCC2)cc2c1OCO2 19832106 XAXYYXKKHXELQD-UHFFFAOYSA-N 250.298 0.829 0 40 CCAB CCOCCN1CCN([C@H](C)C(=O)N2CCCC2)CC1 69658378 GJOMOCZCGIBFNL-CQSZACIVSA-N 283.416 0.651 0 40 CCAB O=C(C[C@H]1CCCO1)N[C@@]1(C(=O)O)CCSC1 87208335 CUDMDGBSLBFETE-KCJUWKMLSA-N 259.327 0.632 0 40 CCAB O=S(=O)(C[C@@H](O)CO)c1ccc(Br)cc1 72263711 NCNUFMORZOQJAP-QMMMGPOBSA-N 295.154 0.576 0 40 CCAB Cn1cc(C2CCN(CCS(C)(=O)=O)CC2)cn1 97200414 HBCBWOPSDLVVMT-UHFFFAOYSA-N 271.386 0.644 0 40 CCAB Cc1ccc(S(=O)(=O)NCCN)cc1Br 97229236 PRZHDLMOUCVBDZ-UHFFFAOYSA-N 293.186 0.995 0 40 CCAB CC(C)(C)n1ncn(Cc2nnnn2-c2ccccc2)c1=O 97235170 YJJXVVNNOAWXKH-UHFFFAOYSA-N 299.338 0.824 0 40 CCAB COC(=O)[C@](C)(O)CNC(=O)[C@H](C)Cc1ccccc1 95942121 SWCMITBQWRGUFS-IAQYHMDHSA-N 279.336 0.905 0 40 CCAB O=[S@](CCN[C@H]1CCc2ncnn2C1)c1ccccc1 75603456 RDJWOAWKRZVPNX-YUNKPMOVSA-N 290.392 0.990 0 40 CCAB C[C@H](O)[C@H](C)S(=O)(=O)CC(=O)NC1CCCC1 76065226 XYDOIGOINRQVEX-IUCAKERBSA-N 263.359 0.229 0 40 CCAB O=C(Nc1cc(N2CCOCC2)ncn1)c1cnccn1 75166261 CRUYVCBYESMIBF-UHFFFAOYSA-N 286.295 0.356 0 40 CCAB CN(C)S(=O)(=O)c1ccc(N2CCC[C@@H](O)C2)cc1 40452471 DPXKACGRQGEQOZ-GFCCVEGCSA-N 284.381 0.898 0 40 CCAB CN1CCO[C@@H](C(=O)Nc2ccccc2-n2ccnn2)C1 96496479 UQJKXCPSYQXYPZ-CYBMUJFWSA-N 287.323 0.536 0 40 CCAB Cc1cc(=O)n(C)c(N2CCC[C@@H](C(=O)O)C2)n1 96516690 OYOSKDYDFFQGJX-SECBINFHSA-N 251.286 0.390 0 40 CCAB O=C(O)c1ccn(-c2nccnc2N2CCCC2)n1 96517426 CLVAFHUOZCGQGV-UHFFFAOYSA-N 259.269 0.961 0 40 CCAB CN(C)C(=O)[C@@H]1CN(CCc2ccccc2)CCN1C 247942789 AHWIPZWJBMUWDN-HNNXBMFYSA-N 275.396 0.933 0 40 CCAB CN1CCN(Cc2cc(F)ccc2F)C[C@@H](C(N)=O)C1 257306513 SUNODOTUHWJBQI-NSHDSACASA-N 283.322 0.814 0 40 CCAB CNC(=O)[C@@H]1CN(CC2CCC2)CCN(C(C)=O)C1 257332297 XWRFURBBNIMLFP-CYBMUJFWSA-N 267.373 0.313 0 40 CCAB Cc1nn(CC(=O)NCCC2=CCCCC2)c(=O)n1C 585090277 ZCZISMIJUKFWQJ-UHFFFAOYSA-N 278.356 0.897 0 40 CCAB Cc1c(C(=O)Nc2cccc(OCC(N)=O)c2)cnn1C 30988762 KAVLLVIZLVVNRA-UHFFFAOYSA-N 288.307 0.845 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@H](S(C)(=O)=O)C1 96098044 MXUWNIQPKUADRY-ZETCQYMHSA-N 275.355 0.106 0 40 CCAB Cc1cnn(CCCN2C(=O)NC(C)(C)C2=O)c1 95975893 JHZVYKGHEVIRMB-UHFFFAOYSA-N 250.302 0.912 0 40 CCAB COC[C@H](O)CN(C)CCn1cc(Br)cn1 96424662 ADWVADSMKOESIO-SNVBAGLBSA-N 292.177 0.585 0 40 CCAB NC(=O)CN1CCN(c2cncc(Br)c2)CC1 96429104 HIHKKRZTINKOBM-UHFFFAOYSA-N 299.172 0.451 0 40 CCAB O=C(NCCO)C(=O)Nc1ccc(OC(F)(F)F)cc1 9984918 YTTVAAOUNDWAAM-UHFFFAOYSA-N 292.213 0.632 0 40 CCAB CCOC(=O)C1=NN[C@@H](C(=O)O)[C@@H]1c1ccccc1 5004953 PQENGSJJJJZTBF-VHSXEESVSA-N 262.265 0.746 0 40 CCAB COc1ccc(N2C(=S)O[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5611643 ANBQGQDDSIBORE-WDEREUQCSA-N 299.373 0.982 0 40 CCAB CCCC[C@@H](c1nnnn1CCOC)N1CCN(C)CC1 19502140 TYGSKFBTSDFUMU-ZDUSSCGKSA-N 296.419 0.798 0 40 CCAB O=C(NCCN1CCOCC1)[C@@H]1C[C@H]2CC[C@@H]1C2 19720757 QAQUNHWXVGVPDJ-YNEHKIRRSA-N 252.358 0.871 0 40 CCAB O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1ccno1 575607561 IRKANWLCMCGMJO-SECBINFHSA-N 299.294 0.121 0 40 CCAB O=C([C@H]1CN(c2ncc(F)cn2)CCO1)N1CCCCC1 1888835138 YDTCKESZCKOMGW-GFCCVEGCSA-N 294.330 0.833 0 40 CCAB O=C(O)CCn1ccn(Cc2ccccc2)c(=O)c1=O 1888926089 QMMSWXDNAUQKFH-UHFFFAOYSA-N 274.276 0.533 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2ccnc(C3CC3)n2)CCO1 1889070775 BIGYZTTULBJVKO-LBPRGKRZSA-N 288.351 0.838 0 40 CCAB CS(=O)(=O)N1CC2(CO[C@@H](Cc3cncnc3)C2)C1 1848356334 XVORKNUXCLUROQ-NSHDSACASA-N 283.353 0.070 0 40 CCAB CN(C)C(=O)CNC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 8402196 YSTRHBOJTMZTCH-NSHDSACASA-N 282.727 0.848 0 40 CCAB CN(C)S(=O)(=O)Nc1ccc(N2CCOCC2)nc1 11966167 KHNCKPXBRRHTRG-UHFFFAOYSA-N 286.357 0.137 0 40 CCAB CNC(=O)[C@H]1C[C@]2(CO1)CN(Cc1nccs1)CCO2 2056226637 WPKAYXLZNSDQKR-ZWNOBZJWSA-N 297.380 0.249 0 40 CCAB Cc1cc([C@H](O)CNC(=O)N2CCNC2=O)c(C)o1 1565520045 BSNYNEPFVZZEPX-SNVBAGLBSA-N 267.285 0.665 0 40 CCAB CC(=O)OC(C)(C)C(=O)N1CCCN([C@H]2CCOC2)CC1 1565523320 KJLVVRVPWZTIOP-ZDUSSCGKSA-N 298.383 0.651 0 40 CCAB Cn1cc(-c2ccc(CNC(=O)c3cnc(O)[nH]3)cn2)cn1 585403739 XBNFHNOBVABIKE-UHFFFAOYSA-N 298.306 0.841 0 40 CCAB CC(C)(C)n1nnnc1CN1CCN2CCC[C@@H]2C1 20098546 DJRGZYISUAXTOK-LLVKDONJSA-N 264.377 0.708 0 40 CCAB NC(=O)c1ccc(CNC(=O)c2nccnc2N)cc1 40481462 MMXIFNTWCXVEFR-UHFFFAOYSA-N 271.280 0.088 0 40 CCAB CCn1c(N)c(C(=O)CN2CCCC[C@H]2C)c(=O)[nH]c1=O 40463484 PDLOSRKGHPEMAS-SECBINFHSA-N 294.355 0.196 0 40 CCAB CCC(=O)NC1CCN(Cc2nnc(C)o2)CC1 40540283 NEAUXTSNKMNEJF-UHFFFAOYSA-N 252.318 0.869 0 40 CCAB CCc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)[nH]n1 32345771 AWBKCMOVNBCKLM-VIFPVBQESA-N 271.342 0.231 0 40 CCAB CN1CCN(CCn2cnc3c(F)cccc3c2=O)CC1 32508965 SFVKJOHLGGWDDW-UHFFFAOYSA-N 290.342 0.783 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCCCn1cncn1 41630057 LATAOXANKZLADB-UHFFFAOYSA-N 285.329 0.252 0 40 CCAB O=C(CCS(=O)(=O)O)N1CCN=C1Cc1ccccc1 1681381 RVKJAHWFOFTFLH-UHFFFAOYSA-N 296.348 0.748 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)[C@@H]1CC(=O)N(C2CC2)C1 41997285 XTUONTGGKGFWJO-LLVKDONJSA-N 276.340 0.389 0 40 CCAB C[n+]1cccc(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 4755908 HEMUIXMMIUNTKT-CRWXNKLISA-N 269.324 0.818 0 40 CCAB Cc1noc(C)c1CS(=O)(=O)c1nccn1C 47943622 JSOATOGMLRMKGV-UHFFFAOYSA-N 255.299 0.999 0 40 CCAB COc1ccc(CNC(=O)C(=O)NCCCN(C)C)cc1 9913924 XSUIMYVOBLUBCM-UHFFFAOYSA-N 293.367 0.379 0 40 CCAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926324 BMGKEUMSMIKTFE-UWVGGRQHSA-N 298.339 0.644 0 40 CCAB O=C1CC[C@H](C(=O)NCc2nncn2-c2ccccc2)CN1 48115808 ZAEBOKDNRDLGCF-NSHDSACASA-N 299.334 0.410 0 40 CCAB CC(C)Oc1ccc(CNC(=O)[C@H]2CCC(=O)N2)cn1 48278001 BBFMFXHTAOHUOH-LLVKDONJSA-N 277.324 0.764 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 48277913 RIKAHBJVJGKDFH-VHSXEESVSA-N 286.353 0.697 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@@H](C)CN2CCOCC2)n1 44940255 JBHURYTYHYVWNP-LBPRGKRZSA-N 280.372 0.337 0 40 CCAB CC(C)c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)n[nH]1 44959329 BVHJXZZTRAMORS-QMMMGPOBSA-N 271.342 0.450 0 40 CCAB COCCN([C@@H](C)C1CC1)S(=O)(=O)c1cnn(C)c1 44944855 CIAILWJNNZZQCE-JTQLQIEISA-N 287.385 0.856 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCC(CC(N)=O)CC2)on1 44951150 MDXLKFPXGIPNCZ-SNVBAGLBSA-N 294.355 0.897 0 40 CCAB CN(Cc1ccccc1)C(=O)CCNS(=O)(=O)N(C)C 58328803 KXEQNIYBCSDCJF-UHFFFAOYSA-N 299.396 0.431 0 40 CCAB CNS(=O)(=O)c1ccc(C)c(C(=O)NOC)c1 25826107 KWYLCSPHQGMHIZ-UHFFFAOYSA-N 258.299 0.194 0 40 CCAB CC1(C)NC(=O)N(C[C@H](O)COCc2ccco2)C1=O 21558945 WFRQUZVSKGHVIU-VIFPVBQESA-N 282.296 0.488 0 40 CCAB CCCCCS(=O)(=O)N1C[C@H]2[C@@H](C1)OCCN2C 97115533 WZRZCBTVYOVVIU-NWDGAFQWSA-N 276.402 0.521 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@]2(C)CCCNC2)C1 62857253 DICUQULOLIEPIA-GXTWGEPZSA-N 267.373 0.503 0 40 CCAB CCC1(CC)NC(=O)N(CC(=O)N2CCSCC2)C1=O 48790843 JGMNWWQCWXCXLF-UHFFFAOYSA-N 299.396 0.672 0 40 CCAB c1coc(-c2nnc3ccc(N4CCNCC4)nn23)c1 38478034 WQQGWQOFYZJANS-UHFFFAOYSA-N 270.296 0.794 0 40 CCAB COC[C@@H](C)NC(=O)COc1ccccc1C(N)=O 4341259 QUGNHWDGWYUXMJ-SECBINFHSA-N 266.297 0.315 0 40 CCAB COc1c(CNCCNC(=O)c2ccco2)c(C)nn1C 65474755 PCSSEXKMNMWXHN-UHFFFAOYSA-N 292.339 0.850 0 40 CCAB NS(=O)(=O)NCc1ccc(Cn2cccn2)cc1 65449442 OMTYNNYYFIPAFH-UHFFFAOYSA-N 266.326 0.225 0 40 CCAB O=C(O)c1nn(-c2cccc(Cl)c2)c(=O)[nH]c1=O 62710226 MOQDDAURGWEFBD-UHFFFAOYSA-N 267.628 0.272 0 40 CCAB O=C(CCC(=O)N1CCOCC1)NCc1ccccc1 4602392 YOFBCJBSTOUAKB-UHFFFAOYSA-N 276.336 0.942 0 40 CCAB C[C@H](CNC(=O)C(=O)NC1CCCCC1)CN(C)C 4694329 YTPKAWMLGNZALB-LLVKDONJSA-N 269.389 0.749 0 40 CCAB CC(C)[C@@H](OC(=O)c1cccc(O)c1)C(=O)NC(N)=O 5755436 FACKKEUHWAMZDR-SNVBAGLBSA-N 280.280 0.769 0 40 CCAB CC(C)NC(=O)COc1ccc(-n2cnnn2)cc1 7251266 HEBNXLOCMCMRNU-UHFFFAOYSA-N 261.285 0.566 0 40 CCAB Nn1cnnc1SCC(=O)Nc1ccccn1 7455795 QWZCODYBMUPMBP-UHFFFAOYSA-N 250.287 0.118 0 40 CCAB CC[C@@H]1CCCCN1C(=O)CN(CC(N)=O)C(C)C 16419756 NIKZLPADZUCPIW-GFCCVEGCSA-N 269.389 0.973 0 40 CCAB O=C(CCN(CCO)Cc1ccsc1)N1CCOCC1 69586349 FCJJUALIAYALGP-UHFFFAOYSA-N 298.408 0.791 0 40 CCAB C[C@H](O)CN1CCN(Cc2noc(C3CC3)n2)CC1 69949768 XJDBGFNBMXDGEJ-JTQLQIEISA-N 266.345 0.445 0 40 CCAB O=C(C[C@@H]1NC(=O)NC1=O)Nc1cnn(-c2ccccc2)c1 97931238 FLEUCKSGJDYXHH-NSHDSACASA-N 299.290 0.409 0 40 CCAB CC(C)(C)OC(=O)[C@](C)(O)CNC(=O)c1cnsn1 95943965 VEMDIOFYSGQUDE-LLVKDONJSA-N 287.341 0.361 0 40 CCAB C[C@H](C(=O)N(C)c1ccccc1)S(=O)(=O)c1nc[nH]n1 86169668 LVIIFDNSNGZJNC-SECBINFHSA-N 294.336 0.630 0 40 CCAB CC[C@@H](C(N)=O)N1CCN(C(=O)c2ccncc2)CC1 89941842 YNGGJNIPDPYKCO-LBPRGKRZSA-N 276.340 0.103 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)c1ccnc(-n2cncn2)c1 89938743 TZHBXRXWEJKBKZ-LLVKDONJSA-N 286.339 0.438 0 40 CCAB CC(C)NC(=O)[C@H]1CCCN(c2ccc3nncn3n2)C1 32102603 SVCJLNWJPQAOJD-NSHDSACASA-N 288.355 0.865 0 40 CCAB COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(CO)OC2=O 36378944 FQHKKOGWSXLRAC-CPFSXVBKSA-N 268.265 0.664 0 40 CCAB biogenic,in-vitro CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224194998 CDVVAEMMJYSVQQ-UHFFFAOYSA-N 286.353 0.452 0 40 CCAB CS[C@@H](CO)[C@@H](C)NC(=O)[C@@H]1CCCN(C)C1 96485623 LLLCCAMDOWWHLW-MXWKQRLJSA-N 260.403 0.557 0 40 CCAB CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)N(C)C 96041501 WSXZRLVLEPMJJS-YNEHKIRRSA-N 285.388 0.478 0 40 CCAB CN(C)C[C@@H]1CO[C@@]2(COCCN(C(=O)N(C)C)C2)C1 96051968 KQWLFWSXISIVSO-OCCSQVGLSA-N 285.388 0.337 0 40 CCAB O=C(O)c1nnn2c1C(=O)N(Cc1ccc(F)cc1)CC2 96032004 UNCMUKXKHZOUIA-UHFFFAOYSA-N 290.254 0.771 0 40 CCAB CC(=O)N1CCCC[C@@H]2[C@H]1CCCN2S(C)(=O)=O 257260586 LDMUOUPVWIOGIJ-VXGBXAGGSA-N 274.386 0.811 0 40 CCAB CO[C@H]1CN(Cc2cnn(C)c2)C[C@@]12CCCO2 257258802 KVPMLDNSXACVAB-STQMWFEESA-N 251.330 0.800 0 40 CCAB CN1CCN(NS(=O)(=O)c2ccc(Cl)cc2)CC1 282863 UHHAEGNMKQLDTD-UHFFFAOYSA-N 289.788 0.781 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(c2cnccn2)C1 585277418 WGRIPRNCGXMTEZ-CYBMUJFWSA-N 264.329 0.334 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccon1 585276804 QOXQIRLRDPVIAD-GFCCVEGCSA-N 267.285 0.171 0 40 CCAB O=C(c1cccnn1)N1CC[C@]2(CCCO2)C(=O)C1 585289601 SDFAQKFCZBRKGN-CYBMUJFWSA-N 261.281 0.441 0 40 CCAB Cc1ccc(OC[C@]2(O)CCN(CCC(N)=O)C2)cc1 585269002 HDRKXYZPCIGKCV-HNNXBMFYSA-N 278.352 0.686 0 40 CCAB O=C(/C=C/c1cnc[nH]1)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 585291306 OWSLIOSRJYJWCI-SSCGWBPZSA-N 287.323 0.500 0 40 CCAB CC(C)OCCN1CCN(CCn2ccccc2=O)CC1 75603090 AXVHSCGWQAGBOM-UHFFFAOYSA-N 293.411 0.891 0 40 CCAB O=S(=O)(Nc1cnn([C@@H]2CCOC2)c1)C1CC1 96123268 GGDZAYVQWJPEKA-SECBINFHSA-N 257.315 0.749 0 40 CCAB O=C1[C@@H](N2CCOCC2)CCN1CC(F)(F)F 225522705 JFBNWCYSFHJPHZ-QMMMGPOBSA-N 252.236 0.482 0 40 CCAB CC(C)(C)NS(=O)(=O)C1=CCS(=O)(=O)C1 5284076 NLFKCGBYZQZYMS-UHFFFAOYSA-N 253.345 0.017 0 40 CCAB COc1ccc(/C=C/C(=O)O)cc1OS(=O)(=O)O 15113351 DCMKMHVTKFJMAU-HWKANZROSA-N 274.250 0.975 0 40 CCAB endogenous,in-man COc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1 19841843 GHPJKBQAFYYQQK-UHFFFAOYSA-N 284.381 0.772 0 40 CCAB COC(=O)N1CCC(CNC(=O)NC[C@H]2CCCO2)CC1 225554223 YYWPFLIGDHSFNB-GFCCVEGCSA-N 299.371 0.943 0 40 CCAB NC(=O)c1cccnc1N1CCN(c2ncccn2)CC1 24052842 KNDAFDLLMZJEOH-UHFFFAOYSA-N 284.323 0.297 0 40 CCAB CNC(=O)CN1CCC[C@@H]1c1csc(NC(C)=O)n1 2037846391 PFOAHNQUWORVST-SNVBAGLBSA-N 282.369 0.984 0 40 CCAB CN1CC[C@@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@H]2C1=O 1565543070 PHFDKZPKGYTNPT-ZWNOBZJWSA-N 291.326 0.700 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NCCCn1cccn1 30167457 DVQUKZAILBVHOQ-UHFFFAOYSA-N 275.356 0.982 0 40 CCAB Cc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cn1 40497331 VKBVTMWYNCKYMM-UHFFFAOYSA-N 297.380 0.544 0 40 CCAB NN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O 160256 SMGYMPPOJDIVGS-UHFFFAOYSA-N 273.214 0.754 0 40 CCAB COc1ccc(N2C[C@@H](C(=O)NCCN)CC2=O)cc1 20738638 KPRBQHWEXMAAPD-JTQLQIEISA-N 277.324 0.123 0 40 CCAB COc1ccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)cn1 32657855 CIFKHSMRKPNDKM-JTQLQIEISA-N 299.352 0.453 0 40 CCAB CC(C)[C@H](N)c1nnc(SCC(=O)N(C)C)o1 533393 HZIKQGPYNIHKGJ-QMMMGPOBSA-N 258.347 0.906 0 40 CCAB CSC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 503533 USRGHFAWGAAXFO-SNVBAGLBSA-N 275.395 0.997 0 40 CCAB C[C@H](NCCCCCCN[C@@H](C)C(=O)O)C(=O)O 1692309 PQXDVUCRUJWJKB-UWVGGRQHSA-N 260.334 0.672 0 40 CCAB CCN1C[C@@H](C(=O)NC[C@H](c2ccco2)N(C)C)CC1=O 47426868 IMPOEFQUWCZGAN-NWDGAFQWSA-N 293.367 0.867 0 40 CCAB CCCC1(CCSC(=N)N)C(=O)NC(=O)NC1=O 4897617 FMZMXVJVNDFANB-UHFFFAOYSA-N 272.330 0.156 0 40 CCAB C[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H]1O 4946344 ARGJBKSQAGWATL-UHTZMRCNSA-N 268.298 0.128 0 40 CCAB COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1 34185408 SFWFGQGMZCMLNF-UHFFFAOYSA-N 262.309 1.000 0 40 CCAB O=C(Cn1nc2n(c1=O)CCCCC2)Nc1ccccn1 24444845 CCMPLSSEXUAAFA-UHFFFAOYSA-N 287.323 0.805 0 40 CCAB CN1C(=O)[C@@H](CC(=O)NC2CCCCC2)N(C)C1=O 1423344 IYEOGHJGSNHDLV-SNVBAGLBSA-N 267.329 0.718 0 40 CCAB COCCN1CCN(c2cc(C)nc(N)n2)C[C@@H]1C 106906115 BPRZVDZKFWKITH-NSHDSACASA-N 265.361 0.524 0 40 CCAB COc1cccc([C@@H]2NC(=S)N=C(N)N2)c1OC 34926932 JHMJUYOKEWKNSV-VIFPVBQESA-N 266.326 0.495 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)[C@H]2CCOC2)C1 107142729 ODHCNDBTWPSSQX-GARJFASQSA-N 262.375 0.035 0 40 CCAB COCCNC(=O)CCNC(=O)c1ccc(N(C)C)nc1 56189734 BUGNFINMPXHYLG-UHFFFAOYSA-N 294.355 0.030 0 40 CCAB CN(CC(N)=O)C(=O)c1cc(Cl)c(Cl)n1C 48233641 MAKMUWJLDPCJIB-UHFFFAOYSA-N 264.112 0.889 0 40 CCAB C[C@@H]1CN(C(=O)CCN2CCSC2=O)CCO1 44893929 UDOKBKSRSFHPOF-SECBINFHSA-N 258.343 0.793 0 40 CCAB CN1CCN(CCC(=O)OC2C[C@@H]3CC[C@@H](C2)N3C)CC1 100564394 YQPXDVZGMQYMBR-KBPBESRZSA-N 295.427 0.792 0 40 CCAB O=C(CN1CSCC1=O)N[C@H](C(=O)O)c1ccccc1 36977978 UQKBNWRAUZNDSP-LBPRGKRZSA-N 294.332 0.461 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc2[nH]ccc2c1 13629282 PGJJXADLUVDBFJ-UHFFFAOYSA-N 261.281 0.869 0 40 CCAB C[C@@H]1CCCCN1CCCNC(=O)Cn1cnnn1 65428063 UDFPRAOIBUUTMD-LLVKDONJSA-N 266.349 0.054 0 40 CCAB CCCCS(=O)(=O)NC[C@@](C)(O)CC(=O)OCC 96008938 DVHGTAJBLUXRRF-NSHDSACASA-N 281.374 0.410 0 40 CCAB Cc1cnn(C[C@H](C)NCCC(=O)N2CCOCC2)c1 69534904 VCBFHTWMGSWGKU-ZDUSSCGKSA-N 280.372 0.419 0 40 CCAB NC(=O)NC(=O)Cn1cnc2cc(Cl)ccc2c1=O 17735241 PAEPDLOYUOOQKY-UHFFFAOYSA-N 280.671 0.245 0 40 CCAB C[C@@H](O)CN1CCC(CN(C)CCC(=O)N(C)C)CC1 69917495 SJTJHUDCQQHZGC-CYBMUJFWSA-N 285.432 0.489 0 40 CCAB C[C@H](NC(=O)C(C)(C)N(C)C1CCCC1)C(N)=O 97080004 ZCYAQMYIKJTKCG-VIFPVBQESA-N 255.362 0.629 0 40 CCAB CCCn1nc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)ccc1=O 97055672 WBVAXVCVOXJMFY-VHSXEESVSA-N 293.323 0.636 0 40 CCAB COC(=O)C1(CNCc2ccnn2C)CCOCC1 97108636 RNDOECLIXICJTM-UHFFFAOYSA-N 267.329 0.480 0 40 CCAB Cn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)o1)CC2 72302467 OSEBDEHQUIPSDR-UHFFFAOYSA-N 287.323 0.599 0 40 CCAB CCC(=O)N1CCc2cc(C(=O)NCC(=O)O)ccc21 84718668 YVOQSGCXQVUPPZ-UHFFFAOYSA-N 276.292 0.800 0 40 CCAB Cc1nnsc1C(=O)N[C@H]1CCC[C@H]1C(=O)O 85322118 QWBJYNJICIHQKO-RQJHMYQMSA-N 255.299 0.830 0 40 CCAB CCOC(CN1CCC([C@@H](O)C(=O)OC)CC1)OCC 95941572 QDNNSEXFHRATLD-CYBMUJFWSA-N 289.372 0.631 0 40 CCAB COCCOc1ccccc1[C@@H]1NC(=O)CN1C 89374858 VWOPZDUGJILTED-CYBMUJFWSA-N 250.298 0.772 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)c3ccc(F)cc3)CC2)N1 25045298 SJRNSMDMVGGHCE-UHFFFAOYSA-N 291.282 0.640 0 40 CCAB C[C@@H]1CN2CCC[C@@H]2CN1C(=O)[C@@H]1COCCO1 89941272 ZMGQNNGUOHMEAA-UTUOFQBUSA-N 254.330 0.097 0 40 CCAB COc1cccc(OC)c1C(=O)NCCN1CCOCC1 20274536 FELMDPBTMHMMCN-UHFFFAOYSA-N 294.351 0.766 0 40 CCAB CO[C@@H](C)c1nsc(N[C@@H]2CC(=O)N(C)C2=O)n1 252481853 CTYHESYLMMTDHO-NTSWFWBYSA-N 270.314 0.415 0 40 CCAB Cn1cc(CCC(=O)N2CCN3CCC[C@H]3C2)cn1 28246719 UXKSTYFLSXQQER-ZDUSSCGKSA-N 262.357 0.659 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CN2CCC[C@H](O)C2)cc1 72202888 CLMDFOHIJFWAMX-ZDUSSCGKSA-N 298.408 0.894 0 40 CCAB C[C@]12NC(=S)N[C@H](c3ccccc3O1)[C@H]2C(N)=O 71785099 LLGXLATYNRJHFH-SBMIAAHKSA-N 263.322 0.416 0 40 CCAB C[C@@H]1CCCCN1C[C@@H](O)CN1CCCNCC1 216347918 SUSQXUZYWOAAPZ-KGLIPLIRSA-N 255.406 0.517 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC[C@H]2c2cc[nH]n2)c1 72364527 DOQABQSKCGEOAG-JTQLQIEISA-N 281.341 0.669 0 40 CCAB COC[C@]1(CN)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218491935 XGVRTCXARCJYJY-FRRDWIJNSA-N 287.356 0.928 0 40 CCAB Cc1cc(C(=O)NCCCn2ncccc2=O)no1 38517390 SBEFNMZKCNUBKL-UHFFFAOYSA-N 262.269 0.360 0 40 CCAB COC(=O)c1cc(-n2cnnc2)cc(-n2cnnc2)c1 70461765 RZLDURZOLYUHFB-UHFFFAOYSA-N 270.252 0.635 0 40 CCAB CCC(=O)NCCNC(=O)c1nn(C)c(C)c1Cl 36617322 SJBPZXNYJQACIQ-UHFFFAOYSA-N 272.736 0.638 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C(=O)N1c1ccc(F)cc1 222256590 PTRCHJYTVZWXFU-ASHKBJFXSA-N 289.262 0.631 0 40 CCAB CN(C(=O)CC1(N)CCC1)[C@H]1CCC[C@@H]1S(C)(=O)=O 195543657 XBBXMZUWEXTNLR-QWRGUYRKSA-N 288.413 0.682 0 40 CCAB Fc1cnc(N[C@H]2CO[C@]3(CCCNC3)C2)nc1 96223708 DFEUIRFJYZACNH-ZYHUDNBSSA-N 252.293 0.939 0 40 CCAB CN1CC[C@H]2OCC[C@@]2(COCC(=O)N2CCCC2)C1 96110366 CKCOSKRRFFOUKI-HIFRSBDPSA-N 282.384 0.736 0 40 CCAB Cc1cscc1C(=O)N1CCN(C)C[C@@H]1CN 95965265 HRZNYZGFIQKGNX-JTQLQIEISA-N 253.371 0.771 0 40 CCAB Cc1ccc(CCS(=O)(=O)C[C@H](O)CO)cc1 96452961 JJNHMTKCIXEVAN-GFCCVEGCSA-N 258.339 0.306 0 40 CCAB COC(=O)CN1CCN(c2nc(C)cc(C)n2)CC1 96453339 LHXXYQDMVTVYMK-UHFFFAOYSA-N 264.329 0.388 0 40 CCAB COCCNC(=O)[C@@H]1CCC[C@@H](N(C)C)CN(C)C(=O)C1 96113438 TVJQPGNMJKKXDE-CHWSQXEVSA-N 299.415 0.328 0 40 CCAB biogenic,in-vitro O=C1OC[C@@H]2[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)CN12 255187117 BISFWKDRQHAXLE-XQHKEYJVSA-N 279.292 0.128 0 40 CCAB COc1ccc([C@H]2CN(C(=O)CO)[C@@H]3CCNC[C@H]23)cc1 257275633 NQEPQUIYHSSRMP-RBSFLKMASA-N 290.363 0.591 0 40 CCAB O=C(NCc1cn(-c2cccnc2)nn1)c1ccno1 575618132 IYFUCDGKZWHEKJ-UHFFFAOYSA-N 270.252 0.580 0 40 CCAB O=C1Nc2ccccc2N[C@@H]2CS(=O)(=O)C[C@H]2N1 575422910 XSMUIOUQZWLQOF-NXEZZACHSA-N 267.310 0.399 0 40 CCAB O=C(CN1C(=O)CCC1=O)N1CC[C@@H](c2ccccn2)C1 85472921 QXZSROYYZUSAIH-LLVKDONJSA-N 287.319 0.547 0 40 CCAB C[C@@H]([C@H](C)S(C)(=O)=O)N(C)CCCCCO 79100373 SAWXFNBKRDYKMY-QWRGUYRKSA-N 251.392 0.902 0 40 CCAB O=c1[nH]c(=O)n(CCOC[C@H]2CCCO2)cc1Cl 85253436 WQVKJEDSNYKMPA-MRVPVSSYSA-N 274.704 0.386 0 40 CCAB O=C(N[C@@H]1CCCN(CCn2cccn2)C1)C1CC1 1006517316 XUMNZXAZWRWXMY-CYBMUJFWSA-N 262.357 0.874 0 40 CCAB CS[C@H](CO)[C@@H](C)NC(=O)[C@@H]1CCCN(C)C1 96485621 LLLCCAMDOWWHLW-GMTAPVOTSA-N 260.403 0.557 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)N2CCN3CCC[C@H]3C2)n1 12358012 MYMZKIQJJGISAV-VIFPVBQESA-N 278.312 0.039 0 40 CCAB O=C1CN(C(=O)CCc2ccc(F)cc2)CCN1 12978805 DPPTYIVJFDSWAP-UHFFFAOYSA-N 250.273 0.717 0 40 CCAB Cc1cc(CNC(=O)c2cnc3ccccn3c2=O)on1 19120449 MNFZGIPPIGXDOV-UHFFFAOYSA-N 284.275 0.921 0 40 CCAB CN(C)C(=O)[C@H]1CNC[C@@]12CCc1ccccc1C(=O)N2 19581183 BPFJDRCOVLZMKI-CJNGLKHVSA-N 287.363 0.409 0 40 CCAB CNC(=O)C(=O)NCC1CCN([C@@H]2CCSC2)CC1 225574442 OSFZAABPSPPUJV-LLVKDONJSA-N 285.413 0.066 0 40 CCAB CNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 6542723 KRQBQKCFZMAEFF-UHFFFAOYSA-N 253.302 0.233 0 40 CCAB Cc1cc(N2C[C@@H](CO)[C@H](CO)C2)n2nccc2n1 1889077217 LRMLSMQXEVBDDZ-QWRGUYRKSA-N 262.313 0.075 0 40 CCAB O=S(=O)(NC1CCN(C[C@H]2CCOC2)CC1)C1CC1 1849790798 YQWGBHJAJLWOQP-LLVKDONJSA-N 288.413 0.569 0 40 CCAB O=C(Nc1nc2c(s1)CCCC2)[C@@H]1C[C@@H](O)CN1 49559568 YLUYHNPUEMBZIG-APPZFPTMSA-N 267.354 0.683 0 40 CCAB CCCC[C@@H](N)C(=O)N1CCOC2(CCOCC2)C1 195554434 RJOOQMVIKHYEGW-GFCCVEGCSA-N 270.373 0.912 0 40 CCAB CCN1CCO[C@H]2CN(C(=O)CN(C)C(C)C)CC[C@@H]2C1 1565551029 LOIXUOXFQKSSCA-CABCVRRESA-N 297.443 0.896 0 40 CCAB COC[C@H](C)NC(=O)C(=O)Nc1ccc(C(=O)OC)cc1 9993616 LLXGNZIBEBJSFX-VIFPVBQESA-N 294.307 0.563 0 40 CCAB NS(=O)(=O)Cc1ccc(CNc2ncccn2)cc1 40477334 PNOJWQHKDAUQGE-UHFFFAOYSA-N 278.337 0.877 0 40 CCAB C[C@@H](Cc1ccco1)NS(=O)(=O)c1cnn(C)c1 40528054 PPHQXGHWSJQHDR-VIFPVBQESA-N 269.326 0.923 0 40 CCAB C[C@@H]1CC(=O)N(C[C@@H](O)CN(C)Cc2ccccc2)C1=O 101510169 WQWLEOLUNJUCOU-OCCSQVGLSA-N 290.363 0.874 0 40 CCAB C[C@H](NCc1cccc(CN2CCOCC2)c1)C(N)=O 32592898 MZMDKTCHSAUETJ-LBPRGKRZSA-N 277.368 0.482 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H]2CCNC2)cc1F 52093377 DOCNNVFBVAKHSN-MRVPVSSYSA-N 274.317 0.475 0 40 CCAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCCO)cc1 21730352 CVQBZLHIHDUVBW-RMKNXTFCSA-N 299.348 0.421 0 40 CCAB CNC(=O)CCNC(=O)CN1CCc2sccc2C1 69811864 VJSPHINKRGFIQD-UHFFFAOYSA-N 281.381 0.359 0 40 CCAB Cn1nc2c(cc1=O)CN(c1ncnc3[nH]ccc13)CC2 78931420 YLEFULGWIRTALJ-UHFFFAOYSA-N 282.307 0.614 0 40 CCAB CC1(C)O[C@@H]2CO[C@@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@@H]2O1 4429957 PARIIUNRTDNPFX-BMYQGPEFSA-N 274.269 0.469 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1ccccc1F 6322868 DRBJCZXUMPNLIL-UHFFFAOYSA-N 267.256 0.841 0 40 CCAB Cn1c(=O)c2nc([C@H]3C[C@H]4C=C[C@H]3C4)[nH]c2n(C)c1=O 104077284 DHCFSHMXNMARAU-CIUDSAMLSA-N 272.308 0.640 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]2[C@@]52CCCC[C@]412 101047095 KERNAUZBQLYRHV-AUJXXEPISA-N 271.320 0.510 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)C1=NN(C)C(=O)CC1 48263401 WQEKRXVGXUJYEI-JTQLQIEISA-N 267.329 0.480 0 40 CCAB Cc1ccc(OCCN(C)CC(=O)N2CCNC2=O)cc1 29152332 HTOCTCIDNYOLBU-UHFFFAOYSA-N 291.351 0.857 0 40 CCAB COC(=O)c1sccc1NC(=O)CN1NC(=O)C[C@H]1C 12812331 KMMOXVRQORUKIU-SSDOTTSWSA-N 297.336 0.599 0 40 CCAB C[C@H](CNC(=O)Cn1ncc2ccccc2c1=O)N(C)C 46271869 NKONRBPGIPONMM-LLVKDONJSA-N 288.351 0.463 0 40 CCAB O=C1CN(CC(=O)Nc2cccc(F)c2)CCN1 3540189 REYXZTQIQUMNAR-UHFFFAOYSA-N 251.261 0.196 0 40 CCAB COc1ccc(N2C(=O)C[S@@](=O)[C@@H](C)C2=O)cc1 5211688 MXFYEYJWJACGJG-ASCAZGACSA-N 267.306 0.706 0 40 CCAB COC(=O)CN1CCN(c2ccccc2OC)CC1 14196349 GZIMUPAVOQKJPJ-UHFFFAOYSA-N 264.325 0.990 0 40 CCAB CCc1nnc(NC(=O)CSc2cn[nH]n2)s1 7344172 SBQIGWVTCZUWBT-UHFFFAOYSA-N 270.343 0.949 0 40 CCAB CCNC(=O)NC(=O)CN1CCC[C@@H]1CN1CCCCC1 69077870 AEGNUKHVCYAQGK-CYBMUJFWSA-N 296.415 0.782 0 40 CCAB CN1CN(C(=O)Nc2cccnc2N2CCCC2)CC1=O 95467239 KZMAEAXNTZPRFL-UHFFFAOYSA-N 289.339 0.945 0 40 CCAB COC(=O)[C@H](O)C1CCN(CCc2ccncc2)CC1 95432421 KTYHQCXTLWHYGB-CQSZACIVSA-N 278.352 0.870 0 40 CCAB CCCCCS(=O)(=O)N[C@H]1CCC(=O)N(C)C1 95939973 CXRIHDBKTACYID-JTQLQIEISA-N 262.375 0.717 0 40 CCAB O=C1CC[C@H](NC(=O)COc2ccccc2F)C(=O)N1 89754700 MBEQZJBREQKRGB-VIFPVBQESA-N 280.255 0.126 0 40 CCAB CN1CCC(CN2C(=O)CC[C@H]3NCC[C@H]32)CC1 306124515 BSJCYLDUMFZRMY-CHWSQXEVSA-N 251.374 0.681 0 40 CCAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccnc1 38712294 CXQWOOSXZQXURS-IOQCUFBNSA-N 297.314 0.827 0 40 CCAB O=C(Nc1ccc(-n2cncn2)nc1)c1cc[nH]n1 32913139 MALBRTMBSNGGTQ-UHFFFAOYSA-N 255.241 0.638 0 40 CCAB CCOC(=O)C1(C(=O)OCC)CC(OC)(OC)C1 34236205 NUOSYTBGDOHQPR-UHFFFAOYSA-N 260.286 0.882 0 40 CCAB COC[C@](C)(O)CNS(=O)(=O)c1cc(F)ccc1F 70644081 KMXBUJVOVOEFCG-LLVKDONJSA-N 295.307 0.641 0 40 CCAB O=C(CCN1CCOCC1)N1CCC[C@@H](c2ccn[nH]2)C1 72385897 RCXJCVBIWPRQAH-CYBMUJFWSA-N 292.383 0.838 0 40 CCAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2C)c1 72366539 NKTJBNZECNFALA-CQSZACIVSA-N 275.352 0.881 0 40 CCAB CN1c2cnc(N)nc2[C@H]2SC=C[C@@H]2S1(=O)=O 30714390 XDTHBKHGGQHODK-XPUUQOCRSA-N 270.339 0.509 0 40 CCAB O=C(CN1CCO[C@@H]2CCC[C@@H]21)NCc1ccccn1 79099806 TZDVLDZWNZCJCI-UONOGXRCSA-N 275.352 0.951 0 40 CCAB O=c1c2nonc2nc2n1CCN(Cc1ccccc1)CC2 72398069 XYRQGNOZLPDEDC-UHFFFAOYSA-N 297.318 0.838 0 40 CCAB CC(=O)N(C[C@@H]1CCCCN1C(=O)CN)C(C)C 79417371 MHLHDLUIJXNEIG-LBPRGKRZSA-N 255.362 0.583 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C1(CO)CO 218352514 YRFBEMPLNZGVMM-MNOVXSKESA-N 290.768 0.821 0 40 CCAB CCOc1cc(N2C[C@@H]3OCCN(C)[C@@H]3C2)ncn1 195567130 JVWORGLHWKDCDP-MNOVXSKESA-N 264.329 0.395 0 40 CCAB CCCCn1c(SCC(N)=O)nc2c(N)ncnc21 85390653 OTHWJRYJPMARRS-UHFFFAOYSA-N 280.357 0.786 0 40 CCAB O=C1C[C@H]2[C@H](CCN2C(=O)c2ccno2)N1CC1CC1 96245881 ZPZSJVAEMQHXCK-QWRGUYRKSA-N 275.308 0.900 0 40 CCAB COC[C@@H]1CC2(CCN(S(C)(=O)=O)CC2)CO1 96105812 RCWVESUOPFQDPM-JTQLQIEISA-N 263.359 0.464 0 40 CCAB Cc1cnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)nc1 96493923 PPOHZFXFPYPAOD-JTQLQIEISA-N 270.358 0.255 0 40 CCAB COc1ncnc2c1CCN(C(=O)[C@H]1CCCO1)CC2 96255587 QEGXDSUMKPWYGW-GFCCVEGCSA-N 277.324 0.591 0 40 CCAB CCOC(=O)C(=O)Nc1nc(C(=O)OCC)cs1 95479787 BULCOCXWJHKDBP-UHFFFAOYSA-N 272.282 0.821 0 40 CCAB Cc1cnc(C(=O)N2CCC[C@H]2Cn2nccn2)cn1 618255437 PSCGMAXRSXSNPU-NSHDSACASA-N 272.312 0.681 0 40 CCAB C[C@H]1C[C@H](NS(C)(=O)=O)C(=O)N1c1ccccc1 96428601 MWWLQKWWQJYFFY-ONGXEEELSA-N 268.338 0.730 0 40 CCAB C[C@H]1c2nc(CC(=O)N3CCOCC3)cn2CCN1C 248092047 CHJCLLMUDQCMFZ-NSHDSACASA-N 278.356 0.291 0 40 CCAB CNc1nccnc1[C@H]1CN(C(=O)c2ccon2)CCO1 257269572 MQNLMPTYPLUGCJ-SNVBAGLBSA-N 289.295 0.720 0 40 CCAB COC[C@@H]1CN(C)C2(C1)CN(Cc1cc(C)[nH]n1)C2 585093717 ACIZUIPCNTVMSI-LBPRGKRZSA-N 264.373 0.871 0 40 CCAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)[C@@H]2CCC(=O)N2)O1 585286303 WHZKAEWKQYIWNY-DCAQKATOSA-N 266.341 0.824 0 40 CCAB CN1CCN(CC2CCCCC2)C[C@@H](C(N)=O)C1 585178742 KBDMDUKLJAETIG-ZDUSSCGKSA-N 253.390 0.916 0 40 CCAB Cc1noc2ncc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc12 65367811 WIHZONUSEANWNR-SECBINFHSA-N 295.320 0.448 0 40 CCAB COC(=O)c1ccccc1NC(=O)Cn1cnnn1 35151926 XASDVFLZYVWQDR-UHFFFAOYSA-N 261.241 0.098 0 40 CCAB COCCOCC(=O)NC1CCC(C(=O)O)CC1 37561432 FCLHSHCUQGNBMU-UHFFFAOYSA-N 259.302 0.409 0 40 CCAB in-vitro CC(=O)NCC(=O)NCC(=O)NC[C@@H]1CCC[C@H](C)C1 56988051 OPFSQYYKGGQCCF-CMPLNLGQSA-N 283.372 0.181 0 40 CCAB CC(C)N(C)C(=O)c1ccc(CNS(N)(=O)=O)cc1 73636717 TTWWFBCMAUJNJS-UHFFFAOYSA-N 285.369 0.460 0 40 CCAB O=C1[C@@H]2SC[C@@H](O)[C@@H]2C(=O)N1Cc1ccccc1 409433254 ZHWUKIOSLLVMAW-OUAUKWLOSA-N 263.318 0.648 0 40 CCAB COC(=O)[C@](C)(O)CNc1ncc(Br)cn1 95944578 LIGRTSVVINBMFU-SECBINFHSA-N 290.117 0.575 0 40 CCAB Cn1nnnc1-c1cccc(NC(=O)[C@@H]2CCCO2)c1 21129806 ILSGFDMUKXYFKT-NSHDSACASA-N 273.296 0.995 0 40 CCAB O=C(O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1 4086538 HBHFVMBUMXHEGZ-LBPRGKRZSA-N 262.309 0.682 0 40 CCAB biogenic COc1ccc(CCN2CC(=O)NC(=O)C2)cc1OC 58506961 JECXVTBFHXMZLZ-UHFFFAOYSA-N 278.308 0.205 0 40 CCAB COC(CNC(=O)c1ccnc(O[C@@H]2CCOC2)c1)OC 252539471 OBTSDLKQOWUSSB-LLVKDONJSA-N 296.323 0.598 0 40 CCAB O=C(c1cncnc1)N1CC[C@@H]2C[C@@]21C(=O)N1CCCC1 2056225414 VIKJHUZUGSZXRR-DOMZBBRYSA-N 286.335 0.704 0 40 CCAB Oc1ccc(N2CCN(c3ncncc3F)CC2)nn1 2086928188 AZUSRCRIINKTKB-UHFFFAOYSA-N 276.275 0.438 0 40 CCAB CC[C@@H]1CO[C@@]2(CCN(C(=O)c3ncn(C)n3)C2)C1 1565545660 JRRLOGBNFAZFQA-GWCFXTLKSA-N 264.329 0.846 0 40 CCAB O=C(COc1ccccc1)NC[C@]1(OCCO)CCOC1 617718079 ROVOGQFEMJQOOS-OAHLLOKOSA-N 295.335 0.350 0 40 CCAB COC(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2110204 ZKPHYUDUHAIMCK-GHMZBOCLSA-N 262.309 0.440 0 40 CCAB biogenic CCCNC(=O)Cc1csc(N2CCNC2=O)n1 32930876 JBWLWSSKCLAAEZ-UHFFFAOYSA-N 268.342 0.741 0 40 CCAB NC(=O)CCN1CCN(C(=O)CCc2ccccc2)CC1 41466022 MVGIUISUZRPAFW-UHFFFAOYSA-N 289.379 0.639 0 40 CCAB C[C@H](O)[C@@H]1NC(=S)N(Cc2ccccc2)C1=O 504210 KVDJXZDCHLLMMB-WPRPVWTQSA-N 250.323 0.653 0 40 CCAB COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 543269 XLKNNCVAHJBTJB-OXJKWZBOSA-N 277.320 0.884 0 40 CCAB Cc1ccc([C@H](C)NC(=O)CSCC(N)=O)o1 42389294 ARZGDXMGKODLQQ-QMMMGPOBSA-N 256.327 0.984 0 40 CCAB O=C(O)C[C@@H](NC(=O)c1ccccc1O)C(=O)O 4800919 JMJWCANHASMNST-SSDOTTSWSA-N 253.210 0.050 0 40 CCAB endogenous,in-man CCN1C[C@H](C(=O)NC[C@@H](c2ccco2)N(C)C)CC1=O 47426862 IMPOEFQUWCZGAN-NEPJUHHUSA-N 293.367 0.867 0 40 CCAB Nc1nc(NC2CCCCC2)c(NC=O)c(=O)[nH]1 8615470 VLQWTKWPSLJXRT-UHFFFAOYSA-N 251.290 0.665 0 40 CCAB NC(=O)[C@H](NC(=O)c1ccc[nH]c1=O)c1ccccc1 54704046 RKJHQQAJVIQTJP-LLVKDONJSA-N 271.276 0.331 0 40 CCAB COC(=O)c1ccc(C(=O)N2CCN(C)CC2)s1 47614651 PXHIOVHPGRPMKB-UHFFFAOYSA-N 268.338 0.922 0 40 CCAB CCO[C@@H]1C[C@@H]1C(=O)N1C[C@@H](CC)[C@@H](N2CCOCC2)C1 107354609 FOOQTDYPYYQRDF-CBBWQLFWSA-N 296.411 0.981 0 40 CCAB Cc1ccc(/C=C/C(=O)N2CCO[C@@H](C(=O)O)C2)o1 43702151 ZVIROCNNYNTXHR-SGUJLRQBSA-N 265.265 0.913 0 40 CCAB Cc1csc(=O)n1CCCC(=O)NC[C@H](C)O 35203536 ZBPBVVFBKAUALP-VIFPVBQESA-N 258.343 0.495 0 40 CCAB CC(C)N1C[C@@H](C(=O)Oc2cccc(C(N)=O)c2)CC1=O 51851760 WAFYAKPMZCSVGN-NSHDSACASA-N 290.319 0.948 0 40 CCAB CCn1nc(C)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1C 27982873 JNTAHTRQIXQWAV-SNVBAGLBSA-N 285.369 0.437 0 40 CCAB COC[C@@H](C)NC(=O)CN1CCN(c2nccs2)CC1 44894395 MLLQEYJETMTVOI-LLVKDONJSA-N 298.412 0.416 0 40 CCAB O=C(O)[C@H]1CCN(S(=O)(=O)c2cccc(F)c2)C1 62119736 LZECUUSSBZNGMU-QMMMGPOBSA-N 273.285 0.921 0 40 CCAB COC(=O)c1ccc(N2CCCN(C)CC2)nn1 58419424 AXXWXVUGISTWLA-UHFFFAOYSA-N 250.302 0.405 0 40 CCAB CCOC(=O)[C@@H]1CCCN(c2nnc(C)c(=O)[nH]2)C1 11905870 NYHWGRBRUPRYOR-SECBINFHSA-N 266.301 0.253 0 40 CCAB CNC(=O)NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O 3516630 FSAZVUOVKZWLLX-UHFFFAOYSA-N 296.327 0.087 0 40 CCAB NC(=O)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O 3886032 KGNNVUXXSWNUIE-MRVPVSSYSA-N 270.672 0.398 0 40 CCAB O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1 4064235 NRTCSAGSLQALNJ-CMPLNLGQSA-N 299.348 0.165 0 40 CCAB CCCS(=O)(=O)N1CCN(S(=O)(=O)CCC)CC1 4153117 VYKSPDOCHTXSIF-UHFFFAOYSA-N 298.430 0.084 0 40 CCAB COCCNC(=O)CCNCc1c(C)nn(C)c1N(C)C 65613434 NEIAHUWPPCNDKB-UHFFFAOYSA-N 297.403 0.037 0 40 CCAB Cn1c(CNC(=O)c2ccc(F)cc2)cc(=O)n(C)c1=O 6757409 WWGOEKINQIIZKM-UHFFFAOYSA-N 291.282 0.153 0 40 CCAB Cc1cc(C)nc(SCC(=O)N2CCC[C@H]2C(N)=O)n1 69807784 HVAZVCIHMYDDMI-JTQLQIEISA-N 294.380 0.662 0 40 CCAB C[C@H](NCCCNS(C)(=O)=O)[C@H](C)n1cccn1 69928593 HJIWPLROIAFLKT-QWRGUYRKSA-N 274.390 0.362 0 40 CCAB CS(=O)(=O)CCCN1CCC[C@@H]1Cn1cccn1 69947251 XNUBAXRTXXEXKI-GFCCVEGCSA-N 271.386 0.782 0 40 CCAB CN(C)C(=O)N1CCN(C(=O)c2cnoc2C2CC2)CC1 95430715 AEQUALSCGFCYCO-UHFFFAOYSA-N 292.339 0.991 0 40 CCAB Cn1cc(C(N)=O)c(NS(=O)(=O)c2ccccc2)n1 95441735 YETLUFUGKNRCOH-UHFFFAOYSA-N 280.309 0.320 0 40 CCAB COCCN(CC(N)=O)C(=O)C1C(C)(C)C1(C)C 73212707 NWAQCFWYZWYRQS-UHFFFAOYSA-N 256.346 0.629 0 40 CCAB CC1(C)CC(=O)N(CC(=O)N2CCCCC2)C1=O 98009208 APJFJKHDHFWBMS-UHFFFAOYSA-N 252.314 0.784 0 40 CCAB CC(C)n1nc2c(cc1=O)CN(CCS(C)(=O)=O)CC2 76064430 GUVIDDKGAHLSBO-UHFFFAOYSA-N 299.396 0.227 0 40 CCAB COc1cc(NC[C@H]2CCC(=O)N2C)nc(OC)n1 32529654 RQQVFCUEUPZKDZ-MRVPVSSYSA-N 266.301 0.527 0 40 CCAB CCOC(=O)c1nnc2nc(C)nn2c1/C=C/N(C)C 71286431 LOWOHCXMUBPVBU-VOTSOKGWSA-N 276.300 0.537 0 40 CCAB CCCCc1nnc(S[C@@H]2CCN(C)C2=O)n1N 79014312 RCPCPXCASJWHOF-MRVPVSSYSA-N 269.374 0.657 0 40 CCAB CCNS(=O)(=O)c1cccc(S(C)(=O)=O)c1 78882460 ZBUOEGFSPHJSFV-UHFFFAOYSA-N 263.340 0.388 0 40 CCAB CC(=O)N1CCN(c2cc(C)ncn2)C[C@H](CO)C1 72376710 MONDMDYPMGDPQY-GFCCVEGCSA-N 264.329 0.062 0 40 CCAB Nc1ccc2c(N3CCC[C@H]3C(=O)NC3CC3)ncnc2n1 134895086 YZJVDHLMFUDLDM-NSHDSACASA-N 298.350 0.854 0 40 CCAB CC(C)[C@H](C)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 44343014 XTBGQEYGRGNOSW-QWRGUYRKSA-N 276.402 0.819 0 40 CCAB O=C(O)Cc1n[nH]c(=O)n1-c1ccc(F)c(Cl)c1 223284408 FDYMFVXIXYQCGT-UHFFFAOYSA-N 271.635 0.980 0 40 CCAB CCOC(=O)C1=C(C)O[C@@]2(O)C[C@H]1[C@H]1CO[C@H]2O1 225404722 MCZHXNNYIMTKRZ-VVJJBPBLSA-N 256.254 0.304 0 40 CCAB biogenic O=C(NCCNS(=O)(=O)Cc1ccccc1)NC1CC1 42310123 OSTNNHCWMCMUHB-UHFFFAOYSA-N 297.380 0.568 0 40 CCAB O=S1(=O)Nc2ccccc2CN1[C@@H]1CCNC1 83351185 XPBMCFRRLBEPCM-SNVBAGLBSA-N 253.327 0.521 0 40 CCAB CC(C)(C)NC(=S)N[C@]1(C)CCS(=O)(=O)C1 40167500 WOMTYHWUFZUGEP-SNVBAGLBSA-N 264.416 0.826 0 40 CCAB CS(=O)(=O)N1CCc2ncnc(C3CC3)c2CC1 96083941 YWMOHVQLCLNBAZ-UHFFFAOYSA-N 267.354 0.714 0 40 CCAB O=C1CC[C@]2(CCCN(S(=O)(=O)C3CC3)CC2)N1 96047485 IHIXSOLILHLRLA-LBPRGKRZSA-N 272.370 0.613 0 40 CCAB O=S(=O)(NC[C@@H]1CCC[C@]2(CCNC2)O1)C1CC1 96208423 ZLBAJZUIFVKYNV-CMPLNLGQSA-N 274.386 0.369 0 40 CCAB CC(C)CS(=O)(=O)NC[C@@H](C)N1CCN(C)CC1 96421246 INXBGFWZKOBAAB-GFCCVEGCSA-N 277.434 0.198 0 40 CCAB Cc1cc(C)n(CCNC(=O)[C@@]2(C)CN(C)CCO2)n1 257294336 QTQYGKIKVKMESM-CQSZACIVSA-N 280.372 0.337 0 40 CCAB COCC(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1 257304015 SJSOHALSWBUCCA-NRWUCQMLSA-N 270.373 0.421 0 40 CCAB O=C(NC[C@]1(OCCO)CCOC1)Nc1ccccc1 656543308 OYAYGPKRNXMRNZ-CQSZACIVSA-N 280.324 0.976 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cnco1 585276504 PCLYRZDWUDUACN-ZDUSSCGKSA-N 281.312 0.432 0 40 CCAB O=C(C[C@H]1CN(Cc2cnccn2)C[C@@H]1O)N1CCCC1 585276108 LXEGQZGEQMZMBL-JSGCOSHPSA-N 290.367 0.282 0 40 CCAB Cc1cc(NC(=O)CSCC(=O)N2CCC2)no1 70692701 BCZJCCJGIXZIBN-UHFFFAOYSA-N 269.326 0.887 0 40 CCAB O=C(NCC(F)(F)F)C1CN(S(=O)(=O)C2CC2)C1 70839130 MAOOUMLWXJGWRE-UHFFFAOYSA-N 286.275 0.089 0 40 CCAB COCCNC(=O)c1ccc(NCc2cnn(C)c2)nc1 75610894 ORKUQHKLRRSTBK-UHFFFAOYSA-N 289.339 0.803 0 40 CCAB Cc1nccc(N2CCN(c3nccn3C)CC2)n1 78293495 GEHNZHKKRQRRRR-UHFFFAOYSA-N 258.329 0.845 0 40 CCAB Cc1ccccc1OCC(=O)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468940 RNERBWLWCSSCBW-RWMBFGLXSA-N 279.336 0.622 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](NC(=O)c2ccncc2)C1 60065001 UVGXWUIFFWNHQH-LLVKDONJSA-N 283.353 0.235 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)c1ccc2c(c1)OCO2 88374532 TVTUIELWISYXHG-VIFPVBQESA-N 279.248 0.341 0 40 CCAB O=c1c2sccc2ncn1CCNS(=O)(=O)C1CC1 225776589 AGXHXMFPEGIPNS-UHFFFAOYSA-N 299.377 0.540 0 40 CCAB Nc1nc(N)nc(COC(=O)c2c[nH]c3ccccc23)n1 17940886 RMTPRTCRBSZABD-UHFFFAOYSA-N 284.279 0.874 0 40 CCAB CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43 31157304 GRJLGDWPUYQSHL-YFSQTLAZSA-N 278.260 0.834 0 40 CCAB biogenic,in-vitro O=C(CN1CCC[C@H]1C(=O)O)NCc1ccccc1 35300352 BWOGJGKJBUUEPQ-LBPRGKRZSA-N 262.309 0.852 0 40 CCAB Cn1cc(CNS(=O)(=O)c2ccccc2)cn1 14249166 PUDKBYSDAOUQGF-UHFFFAOYSA-N 251.311 0.899 0 40 CCAB CCC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 4762530 OCWFPYVSNSNSFH-NEPJUHHUSA-N 264.325 0.926 0 40 CCAB CC(C)C[C@@H](CNc1ccc2nnnn2n1)N(C)C 23887606 XEBWHAPMZHYKAT-JTQLQIEISA-N 263.349 0.908 0 40 CCAB Cc1cc(C)n(CC(=O)N2CC[C@@](O)(CN(C)C)C2)n1 257219095 DFNXHIUOGZZAGM-CQSZACIVSA-N 280.372 0.025 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@@H]2C=CS(=O)(=O)C2)c1 4783679 PNXPQICCPAQZLT-SNVBAGLBSA-N 297.332 0.744 0 40 CCAB C[C@H](O)CN[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 5257859 ANWCYNOKBDOITC-GZMMTYOYSA-N 282.296 0.144 0 40 CCAB CCNC(=O)C(=O)NC[C@@H]1COC2(CCCCC2)O1 5351613 VTTQBFFTDFLJMT-SNVBAGLBSA-N 270.329 0.315 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(c3ncccn3)C[C@@H]2O1 2055717921 HNRSVLAPGPXKLJ-AXFHLTTASA-N 262.313 0.206 0 40 CCAB CC(=O)NCCNC(=O)NCc1ccc(F)cc1 30988690 OPDJUHPKESMILU-UHFFFAOYSA-N 253.277 0.761 0 40 CCAB Cn1c(CN2CCO[C@@H]3CCCC[C@@H]32)cc(=O)n(C)c1=O 40555462 YKSNCYFDAXAVQS-QWHCGFSZSA-N 293.367 0.227 0 40 CCAB COc1ccccc1OCC(=O)N1CCOCC1 320052 OUTYRLUDFMQDHR-UHFFFAOYSA-N 251.282 0.933 0 40 CCAB CCNC(=O)CN1CCN(c2ncnc3ccccc23)CC1 32770078 NNXBTDITMBQWGZ-UHFFFAOYSA-N 299.378 0.888 0 40 CCAB CCCC(=O)Nc1ccccc1-c1nnn(CC(N)=O)n1 413966 WZUUZYUTPGIKNO-UHFFFAOYSA-N 288.311 0.564 0 40 CCAB Cc1ccc(S(=O)(=O)CCS(C)(=O)=O)cc1 1641104 DVZWJUUZLSCUQB-UHFFFAOYSA-N 262.352 0.813 0 40 CCAB C[C@H]1CCCC[C@H]1OCCNC(=O)Cn1cnnn1 47006658 HLJHKWPFBBTKBY-WDEREUQCSA-N 267.333 0.385 0 40 CCAB CN(C)c1nccc(N2CCCN(S(C)(=O)=O)CC2)n1 77487514 IYXIAYZYWJSJSO-UHFFFAOYSA-N 299.400 0.014 0 40 CCAB CC(C)CNC(=O)CSCc1nc(N)nc(N)n1 19221652 RJIINWKXVKSNDQ-UHFFFAOYSA-N 270.362 0.041 0 40 CCAB CCCNC(=S)NNS(=O)(=O)c1ccccc1 6264895 RTKIZLBOXOOYPA-UHFFFAOYSA-N 273.383 0.754 0 40 CCAB CCOC(=O)Cc1cc(O)n2nc(SC)nc2n1 10338639 BDOYJVXXIWBNSK-UHFFFAOYSA-N 268.298 0.657 0 40 CCAB C[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)CCO1 9853887 PVCDGMJNKLAJSQ-SNVBAGLBSA-N 283.349 0.951 0 40 CCAB CC(C)NC(=O)Cn1nnc(-c2cccc(N)c2)n1 57467342 ZUOWRCWACRDXRH-UHFFFAOYSA-N 260.301 0.447 0 40 CCAB Cc1ccc(-n2nnnc2NCC(C)(C)C(N)=O)cc1 58175710 LBQHFPZIEOEEIP-UHFFFAOYSA-N 274.328 0.894 0 40 CCAB CC[C@H](C)NC(=O)NCCCn1nc2ccccn2c1=O 58162294 HIZPFBBJDSQHAR-NSHDSACASA-N 291.355 0.984 0 40 CCAB CCNC(=O)CN1CCN(Cc2ccnc(Cl)c2)CC1 58171835 VWNFLMDULZGJLE-UHFFFAOYSA-N 296.802 0.989 0 40 CCAB CC(C)Cn1c(S)nc2c1c(=O)[nH]c(=O)n2C 100504294 CEQPWQUIQUZRKV-UHFFFAOYSA-N 254.315 0.368 0 40 CCAB O=C(Nc1ccc(F)cn1)N[C@H]1CCc2ncnn2C1 97104138 SHDJBWRZLXRJCO-VIFPVBQESA-N 276.275 0.949 0 40 CCAB Cc1cccnc1NC(=O)NC[C@@H]1CCS(=O)(=O)C1 45676069 MEVRVZQVZSTKLM-JTQLQIEISA-N 283.353 0.946 0 40 CCAB O=CN1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1 2582315 HCPVQRPBSYAPTA-UHFFFAOYSA-N 285.303 0.651 0 40 CCAB CN(Cc1nc(C2CC2)no1)[C@@H]1CCS(=O)(=O)C1 29524434 LDTUQTUJSWZUGK-SECBINFHSA-N 271.342 0.566 0 40 CCAB CCNC(=O)NC(=O)COC(=O)c1ccccc1C 3487240 OYMKBEBIAFUJIB-UHFFFAOYSA-N 264.281 0.998 0 40 CCAB O=C(NCCCCCO)C(=O)NCCc1ccccc1 170337293 AHRMLFCFFQKGMQ-UHFFFAOYSA-N 278.352 0.624 0 40 CCAB C[C@H](NC(=S)NC(=O)c1ccccc1)C(=O)O 39021332 DYKPOBPEKRSEKL-ZETCQYMHSA-N 252.295 0.764 0 40 CCAB COc1ccccc1[C@H](C)Nc1nn(C)c(=O)n(C)c1=O 9253084 BFQVMNCRQXIIQB-VIFPVBQESA-N 290.323 0.661 0 40 CCAB CCOC(=O)c1cn2nc(C(=O)O)nc2nc1C 5422908 BFXJLEAUUAVCNG-UHFFFAOYSA-N 250.214 0.308 0 40 CCAB CCOCCN1CCN(Cc2nnc(C3CC3)n2C)CC1 69627349 GIZDXZIEMRJRCD-UHFFFAOYSA-N 293.415 0.847 0 40 CCAB C[C@H](O)CN1CCN(C(=O)COC2CCCCC2)CC1 71871292 LKPKHKUBPQUHBL-ZDUSSCGKSA-N 284.400 0.861 0 40 CCAB Nn1c(S)nnc1Cc1ccc2c(c1)OCO2 8732358 POCZFMYWYDZMSI-UHFFFAOYSA-N 250.283 0.600 0 40 CCAB CN(C)c1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)cc1 88375387 RGMFCUWBQSSYPL-GFCCVEGCSA-N 278.308 0.678 0 40 CCAB OCCOCCNCc1cnc(N2CCCC2)nc1 62717816 AJUMJEHWEKKSMW-UHFFFAOYSA-N 266.345 0.175 0 40 CCAB CCOC(=O)Cc1csc2nc3[nH]ncc3c(=O)n12 36632797 ZXAGGRKRDIUPDC-UHFFFAOYSA-N 278.293 0.738 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H](CO)[C@H](O)C(F)(F)C1 307559699 VPLQVCYHEZXTMT-SFYZADRCSA-N 267.272 0.842 0 40 CCAB Cc1nc(=O)cc([C@@H]2CCCCN2CC(N)=O)[nH]1 72361151 BHPOCIPPZQJMRD-JTQLQIEISA-N 250.302 0.091 0 40 CCAB CCCNc1ncc(CN[C@@H](C(=O)O)[C@@H](C)O)cn1 218767175 YSICXIDXQXGFPR-PSASIEDQSA-N 268.317 0.222 0 40 CCAB CCc1ccc(NC(=O)C(=O)NC[C@](C)(O)COC)cc1 70643978 JDRYJQYHJRWANV-HNNXBMFYSA-N 294.351 0.701 0 40 CCAB Cc1nc([C@@H]2CCN(C(=O)CO)C2)cc(N(C)C)n1 72385961 YIPHMACKYNBNQF-SNVBAGLBSA-N 264.329 0.159 0 40 CCAB CC(C)[C@H](N)C(=O)N1CC[C@@H](CN(C)C2CC2)C1 79419638 XFCOQOZEZDEKSP-AAEUAGOBSA-N 253.390 0.912 0 40 CCAB Cc1cc(C)n2nc(C(=O)N3CCSCC3)nc2n1 44955072 DOKXIEFIACOMHY-UHFFFAOYSA-N 277.353 0.930 0 40 CCAB CC[C@@H]1C[C@H]1NC(=O)NC[C@@](C)(O)c1cnn(C)c1 195530802 CSQBKLPVZFGTSK-IRUJWGPZSA-N 266.345 0.725 0 40 CCAB COCCO[C@@H]1CCCN(CCN2CCOC[C@@H]2C)C1 225628160 HPJKTXSHQPUDEL-LSDHHAIUSA-N 286.416 0.835 0 40 CCAB O=C(Cn1ccc2ccccc21)N[C@@H]1CCS(=O)(=O)C1 48758399 BCYTXKRBODRLIH-GFCCVEGCSA-N 292.360 0.945 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)N3CCCC3)C[C@@H]2O1 96043226 AFFUDZNTHJHCPV-TUAOUCFPSA-N 281.356 0.428 0 40 CCAB CCS(=O)(=O)N1CCC2(CCCC(=O)N2)CC1 96047400 IDSZKYMVSSJVRY-UHFFFAOYSA-N 260.359 0.471 0 40 CCAB CS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(Cl)cc1 96525052 OYQQYSNPMDGZQA-UWVGGRQHSA-N 263.746 0.745 0 40 CCAB CC[C@H]1N(S(=O)(=O)N(C)C)CCC[C@]12CCC(=O)N2 96070420 NSFNLOIKXXUIDB-PWSUYJOCSA-N 289.401 0.316 0 40 CCAB Cn1cc(C(N)=O)c(NCc2nc(C(C)(C)C)no2)n1 96496806 LGHUGEPGFAEIJS-UHFFFAOYSA-N 278.316 0.812 0 40 CCAB Cc1noc([C@H]2CC[C@@H]3[C@@H](CCN3S(C)(=O)=O)O2)n1 96041077 XIXWMGUIIQKPJQ-OPRDCNLKSA-N 287.341 0.632 0 40 CCAB CO[C@@H]1CN(C(=O)c2ccncn2)Cc2ccnn2C1 247838391 JZGTYHLPPBUZDX-LLVKDONJSA-N 273.296 0.344 0 40 CCAB CCc1nc(C)c(CN2CCO[C@](C)(C(=O)N(C)C)C2)[nH]1 257220279 DKGBQEFJVWKZQF-HNNXBMFYSA-N 294.399 0.960 0 40 CCAB Cc1cccc(CN2CC[C@H](CN)S2(=O)=O)c1 260781003 SFVJRFCMCVOZAI-GFCCVEGCSA-N 254.355 0.858 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)NCc1ccco1 44945377 UNDVDOBDRYBUFC-LLVKDONJSA-N 267.329 0.800 0 40 CCAB CN1CCC[C@@H]1C(=O)N1CCC[C@@H]1Cn1cccn1 72253044 BDCQWHFLPYGNGG-CHWSQXEVSA-N 262.357 0.968 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 72279652 RDZMGSQDXDIGAK-ZDUSSCGKSA-N 294.399 0.883 0 40 CCAB CC(C)(C)/C=C/C(=O)N1CCN2C(=O)NC[C@@H]2C1 75106081 XLLQAVCBUIPSDB-ORAHPGNNSA-N 251.330 0.825 0 40 CCAB CC(C)CN1C(=O)CO[C@@H](C(=O)O)[C@H]1c1cncn1C 90166550 OCGPLMWIQLKEJI-VXGBXAGGSA-N 281.312 0.429 0 40 CCAB COc1cccc(C(=O)N2CC[C@@H](S(C)(=O)=O)C2)c1 96098053 BKLDDGPWSMHVOI-GFCCVEGCSA-N 283.349 0.954 0 40 CCAB O=C(c1cnc(O)[nH]1)N1CCC(Oc2ccncn2)CC1 585333957 KQABRNBXIDDODB-UHFFFAOYSA-N 289.295 0.589 0 40 CCAB O=C(O)C[C@H]1CN(S(=O)(=O)Cc2ccccc2)CCO1 91294112 CCJSRGYJYICZIR-LBPRGKRZSA-N 299.348 0.692 0 40 CCAB O=C(CN1CCO[C@H](c2nccs2)C1)N1CCNC1=O 97203727 JHMLHPFTHJLCFT-VIFPVBQESA-N 296.352 0.068 0 40 CCAB CO[C@H]1[C@H](CNC(=O)c2ocnc2C)COC[C@H]1OC 1615127317 BYQYJLVJNYMJCO-FOGDFJRCSA-N 284.312 0.389 0 40 CCAB OCCN(CCO)C[C@H](O)C12CC3CC(CC(C3)C1)C2 5613040 ZGISWIFWLNZUIQ-DQGBIZLVSA-N 283.412 0.850 0 40 CCAB C[C@H]1CCc2n[nH]c(C(=O)NCCN3CCCC3=O)c2C1 12146897 XQAOJURQENDLQN-JTQLQIEISA-N 290.367 0.887 0 40 CCAB CC(=O)Nc1ccc(NS(=O)(=O)N2CCOCC2)cc1 16321224 HAJDBYADCCXBAP-UHFFFAOYSA-N 299.352 0.634 0 40 CCAB NC(=O)c1cc(OC2CN(c3ncncc3F)C2)ccn1 1889102659 CUTBIYPGUZNGSI-UHFFFAOYSA-N 289.270 0.377 0 40 CCAB COCCCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 2954247 UWFDDKMMMDUKRX-NSHDSACASA-N 268.357 0.930 0 40 CCAB COCCN1CC[C@]2(CN(C(=O)C3(F)CC3)C[C@H]2C)C1=O 1614935638 WALQKHHJBYFQBS-BXUZGUMPSA-N 298.358 0.832 0 40 CCAB CN(C)[C@@H]1N(c2ccccc2)C(=O)[C@@H]2CCC(=O)N21 12413930 IEVGZINLOXFCKB-SMDDNHRTSA-N 259.309 0.869 0 40 CCAB C[C@@H](O)C[C@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1 13397857 CQXZVXNVRFIVCN-APPZFPTMSA-N 280.276 0.879 0 40 CCAB biogenic,in-vitro O=C(CN1C(=O)CCC1=O)N1CCc2ccccc2C1 49535623 DSAHSLBHNQYLMH-UHFFFAOYSA-N 272.304 0.720 0 40 CCAB CN(CCN)S(=O)(=O)c1cccc2cnccc12 27555922 XLGGURACJIPJCE-UHFFFAOYSA-N 265.338 0.814 0 40 CCAB Cc1cc(CS(=O)(=O)[C@H](C)C(=O)NC2CC2)on1 40106137 HYBFGXFVTQGCND-MRVPVSSYSA-N 272.326 0.565 0 40 CCAB NCCn1cnc2c(cnn2-c2ccccc2)c1=O 41630475 KKOXACPNJSPPRV-UHFFFAOYSA-N 255.281 0.541 0 40 CCAB NC(=O)c1c(CC(=O)O)nn(-c2ccccc2)c1N 1556837 VNLLCIKBLNZQBO-UHFFFAOYSA-N 260.253 0.181 0 40 CCAB O=C(COC(=O)c1ccc(O)cc1O)NC[C@H]1CCCO1 3417770 GRGGBAFJJDDOQU-SNVBAGLBSA-N 295.291 0.550 0 40 CCAB COC(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)OC 4151707 VVRYFXRFCKXZRW-CBZSFBHOSA-N 251.282 0.412 0 40 CCAB COCCCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O 4204492 QLAZQBCVZWKUEV-UHFFFAOYSA-N 270.333 0.223 0 40 CCAB Cc1cccc(NC(=O)C[C@H](NC[C@H](C)O)C(=O)O)c1 4279952 OPGJMWUIEGIQJZ-JQWIXIFHSA-N 280.324 0.747 0 40 CCAB CC(=O)NCCNS(=O)(=O)c1ccc(Cl)cc1 23863823 QZGCAOQXDYDXEG-UHFFFAOYSA-N 276.745 0.754 0 40 CCAB COc1ccc(CC(=O)N2CCN(C=O)CC2)cc1 8117067 ZJDZSGZMCBPJFY-UHFFFAOYSA-N 262.309 0.538 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@@H](C(=O)O)C1 62132484 HUCWQFPUHOIMJZ-SECBINFHSA-N 287.341 0.132 0 40 CCAB Cn1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1=O 44597697 XWAOFUALMZTAGR-UHFFFAOYSA-N 298.346 0.743 0 40 CCAB O=S(=O)(NCc1cc2ccccc2[nH]1)N1CCOCC1 58342354 JOWKMJBOPHABIS-UHFFFAOYSA-N 295.364 0.835 0 40 CCAB CCCCn1c(N)c(N(CC)C(C)=O)c(=O)[nH]c1=O 12808800 BEKINGHRQVWXGF-UHFFFAOYSA-N 268.317 0.292 0 40 CCAB COC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21 20150346 BQULDHJKWBKOJR-RUMNANIHSA-N 292.291 0.087 0 40 CCAB CC(C)CC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29207670 BHHGLYMQBJQWFB-SNVBAGLBSA-N 262.375 0.573 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 37040552 WZUFGXNLRGLGKS-UHFFFAOYSA-N 276.308 0.901 0 40 CCAB C[C@H](O)CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1 13250417 GPPBLNNZDFQGHC-LURJTMIESA-N 293.728 0.697 0 40 CCAB CCCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 4314112 LRKBTPXYDMIGBN-UHFFFAOYSA-N 289.339 0.713 0 40 CCAB Cc1c(NC(=S)NN)c(=O)n(-c2ccccc2)n1C 6520293 AECZZXCAOYZBRA-UHFFFAOYSA-N 277.353 0.645 0 40 CCAB COC(=O)C1=C(C)N2CCS(=O)(=O)N=C2S1 7717146 IDMGVYCVZPQTQB-UHFFFAOYSA-N 262.312 0.139 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)Cc2ccsc2)CCO1 91293418 ASOBQWPMPDLDIA-JTQLQIEISA-N 269.322 0.993 0 40 CCAB O=S1(=O)CC[C@@H](NS(=O)(=O)CC2CCCCC2)C1 72074155 SRPLXPOSFDLGBT-LLVKDONJSA-N 295.426 0.673 0 40 CCAB CCCc1onc(C)c1C(=O)N1CCS(=O)(=O)CC1 84758798 AFLBQHPGAGWDRC-UHFFFAOYSA-N 286.353 0.806 0 40 CCAB Cn1ccc(CN[C@H](CC(N)=O)C2CCOCC2)c1 97037626 LZZYVFBTZYTNHL-CYBMUJFWSA-N 265.357 0.785 0 40 CCAB O=C(NC[C@@H]1CCCO1)N[C@H]1CCN(CC2CC2)C1 72273319 XBGBHORHVBWANZ-STQMWFEESA-N 267.373 0.949 0 40 CCAB CN1C(=O)CN(NC(=O)Nc2cccnc2Cl)C1=O 95467246 JDOCRBZECJZFEJ-UHFFFAOYSA-N 283.675 0.666 0 40 CCAB O=C(O)[C@@H]1COCCN1S(=O)(=O)c1ccccc1 88376592 ZPYMTCWCVOBSDN-JTQLQIEISA-N 271.294 0.161 0 40 CCAB CNS(=O)(=O)c1ccc(CCC(=O)NC2CC2)cc1 69526485 SBMLUFPYECVHQM-UHFFFAOYSA-N 282.365 0.806 0 40 CCAB COC(=O)c1cccc(C(=O)NCc2n[nH]c(C)n2)c1 78603801 RFEIKBCAALZHKC-UHFFFAOYSA-N 274.280 0.830 0 40 CCAB CC(C)[C@@H](NS(=O)(=O)c1ccc(N)cc1)C(=O)O 72206369 ARXPLKNSWRHNLW-SNVBAGLBSA-N 272.326 0.656 0 40 CCAB CCCc1cc(C(=O)NCCN2CCN(CC)CC2)n[nH]1 42592164 NNZSELOGNMBFHX-UHFFFAOYSA-N 293.415 0.730 0 40 CCAB O=C1CCCN1C[C@H]1CCCN(C(=O)c2cnccn2)C1 72368278 OWULYAZRXYWGQI-GFCCVEGCSA-N 288.351 0.951 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(CN)CN 218425861 KLWMZUQHDSPGOA-RYUDHWBXSA-N 286.372 0.630 0 40 CCAB Cc1nccc(CN2CCO[C@@](C)(C(=O)N(C)C)C2)n1 72379739 YWQDGDLEFJTDIM-CQSZACIVSA-N 278.356 0.464 0 40 CCAB CN(C)C(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1 72237916 NATWDGSXKPZMBV-QWHCGFSZSA-N 262.309 0.673 0 40 CCAB CN1CCc2nc3nc(C(F)(F)F)nn3c(N)c2C1 70450774 HYZWVMMPSDPUNN-UHFFFAOYSA-N 272.234 0.713 0 40 CCAB CC[C@@H](C)OC(=S)N[C@@H]1CCS(=O)(=O)C1 40166690 GWCNNTWOFQVTGP-HTQZYQBOSA-N 251.373 0.863 0 40 CCAB O=C(NCC[C@H](O)c1ccco1)C(=O)Nc1cccnc1 77111999 OQQXUJYUJTUTHC-NSHDSACASA-N 289.291 0.853 0 40 CCAB COCc1nn2c(=O)cc(CSCCN)nc2s1 49538535 GBQMXQLNFKIALU-UHFFFAOYSA-N 286.382 0.489 0 40 CCAB O=C(O)c1c[nH]c(=O)n(Cc2cccs2)c1=O 96024187 OQJGAMUMJRJEIA-UHFFFAOYSA-N 252.251 0.345 0 40 CCAB COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)OC(C)(C)C 149995989 DSCVRGCAXJUTEM-BDAKNGLRSA-N 259.302 0.920 0 40 CCAB OC[C@]1(NCCN2CCOCC2)CCc2ccccc21 96487481 TYYFQRFFRUJGLT-MRXNPFEDSA-N 276.380 0.742 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(N)C(=O)O)cc1 242495309 FZYGAOKWAWJVEE-BZPMIXESSA-N 297.376 0.932 0 40 CCAB O=C(CN1CCOCC1)Nc1nnc(C(F)(F)F)s1 25778940 YHSGLQBKNUSFFH-UHFFFAOYSA-N 296.274 0.828 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNCc1ccnn1C 69485209 QIOFZKSGBFRLFK-UHFFFAOYSA-N 262.361 0.818 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1C(=O)c1nonc1C 585278340 SCCSXKXVYZOUIB-ZDUSSCGKSA-N 296.327 0.135 0 40 CCAB C[C@@H](c1nc(-c2ccco2)no1)N1CCNC(=O)C1 25916795 BLTOABHUNPOCIA-QMMMGPOBSA-N 262.269 0.822 0 40 CCAB Cc1cncc(C(=O)N2Cc3ncn(C)c3C[C@H]2CO)c1 585094592 DDPNYIXKABIMEJ-LBPRGKRZSA-N 286.335 0.683 0 40 CCAB CO[C@@H]1CCN(C(=O)c2cccnc2C)C[C@H]1CC(N)=O 585279530 ZJILWVPLXRMOJY-DGCLKSJQSA-N 291.351 0.743 0 40 CCAB O=C(Cc1cccs1)N1CC[C@@H](N2C(=O)CNC2=O)C1 585331453 LXFDMWMCPYHBNK-SECBINFHSA-N 293.348 0.443 0 40 CCAB COC(=O)[C@@H]1CCCCN1CC(=O)N1CCO[C@H](C)C1 105758575 SCFRKLHZDNCDMZ-NEPJUHHUSA-N 284.356 0.261 0 40 CCAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 169682574 MUHIAPVVBHYELA-WYUUTHIRSA-N 285.255 0.828 0 40 CCAB Nc1cc(S(N)(=O)=O)ccc1OC(F)(F)F 204776539 AAKSWURKZKZVKX-UHFFFAOYSA-N 256.205 0.815 0 40 CCAB O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)[C@@H]1CCCN1 100770914 XFIBXKXZLWBKJH-AXFHLTTASA-N 254.330 0.746 0 40 CCAB Cc1cc(C)nc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889065446 WITOTOSNFBHBEZ-LBPRGKRZSA-N 276.340 0.577 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1CC[C@@H]1CCCN1C 125395519 CIHCHNYUHYIZCW-SRVKXCTJSA-N 256.346 0.079 0 40 CCAB O=C1CO[C@@]2(CCNC2)CN1c1cccc(F)c1 258187814 ZWLNFWWDTDYVLL-CYBMUJFWSA-N 250.273 0.921 0 40 CCAB COCCCN1CCO[C@H]2CN(C(=O)c3cnco3)C[C@@H]21 2056223810 CNISDVORBATSIC-AAEUAGOBSA-N 295.339 0.236 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1 13688573 NWWAWGTWSNJHSV-UHFFFAOYSA-N 270.354 0.704 0 40 CCAB NS(=O)(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1 40218459 SANIIQZGWUXRJE-VIFPVBQESA-N 258.299 0.173 0 40 CCAB O=C1OCCN1CCn1nnc(-c2ccccc2)n1 31626396 QCHVLHVDFTWZGC-UHFFFAOYSA-N 259.269 0.792 0 40 CCAB O=C1OCCN1CCn1cnc2ccsc2c1=O 31789168 WZLDXJMVWOCPLC-UHFFFAOYSA-N 265.294 0.910 0 40 CCAB CN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccco1 40513627 OJJHALLDQIPJPH-LBPRGKRZSA-N 279.340 0.496 0 40 CCAB COCCN1C(=O)[C@H]2N=NN(c3ccccc3)[C@@H]2C1=O 101130108 WPYOWUYMJTXVDR-QWRGUYRKSA-N 274.280 0.626 0 40 CCAB C[C@H]1C[C@H]1C(=O)NCCC(=O)N(C)CC(=O)NC(C)(C)C 32914258 GUQFEANDGHQLGB-WDEREUQCSA-N 297.399 0.522 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)c3cc(C)on3)CCO2)n1 78888758 KGURDIJXNRGEFT-SNVBAGLBSA-N 291.311 0.877 0 40 CCAB Cc1nc(N2CCOCC2)cc(N2CCOCC2)n1 3157762 VAYHHGOZYVHZFD-UHFFFAOYSA-N 264.329 0.458 0 40 CCAB C[N+](=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1 3886865 GQAJWVCFHDRARN-NSHDSACASA-O 299.328 0.965 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccccc1 3911285 KZLYJYOGHUSRFA-OXJKWZBOSA-N 271.272 0.492 0 40 CCAB O=C(NCCNC(=O)c1cccs1)c1cnccn1 4985333 AIGNEPBIOSJCMY-UHFFFAOYSA-N 276.321 0.698 0 40 CCAB Cc1nc(O)[nH]c(=O)c1S(=O)(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2 101076285 JZEYETJCWURTQN-IWSPIJDZSA-N 299.352 0.251 0 40 CCAB Cc1nnc(O)c2c1[C@H](c1ccc(O)cc1)n1nnnc1N2 10298592 OYICUCJOKIRAIM-NSHDSACASA-N 297.278 0.877 0 40 CCAB COCCn1cc(NC(=O)NC2CC2)ccc1=O 42933138 ZJJJUUWTZKWPPC-UHFFFAOYSA-N 251.286 0.779 0 40 CCAB O=C(Cn1cccnc1=O)NC[C@H]1Cc2ccccc2O1 25153065 UAZGESVMLYLLEN-GFCCVEGCSA-N 285.303 0.363 0 40 CCAB Cc1ccc(S(=O)(=O)NNc2nnc(C)c(O)n2)cc1 9682974 OMVJAPSFOCQRGK-UHFFFAOYSA-N 295.324 0.499 0 40 CCAB O=C(CSc1cccc[n+]1[O-])NC[C@@H]1CCCO1 3223237 MBEJMBGJDBVANA-JTQLQIEISA-N 268.338 0.707 0 40 CCAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CCC(N)=O)C1=O 10213027 APWRZFSCGQKFLD-CYBMUJFWSA-N 295.726 0.982 0 40 CCAB O=C(Cn1c(-c2ccccc2)noc1=O)N1CCOCC1 58202859 VJVRKUKGVZTMQA-UHFFFAOYSA-N 289.291 0.362 0 40 CCAB C[C@H](CO)NC(=O)NCCc1cn2ccccc2n1 44953934 XTXLSNJGJOKKJU-SNVBAGLBSA-N 262.313 0.557 0 40 CCAB O=C(O)Cn1ccc2nc(N3CCCC3)ncc2c1=O 20153816 AJGWLHFQASQZAY-UHFFFAOYSA-N 274.280 0.476 0 40 CCAB CN1C[C@H](C(=O)NC[C@H](c2cccs2)N(C)C)CC1=O 46144115 RDZXIPTXUVPKRL-GHMZBOCLSA-N 295.408 0.945 0 40 CCAB C[C@@H]1COCCN1Cn1nnn(-c2cccs2)c1=O 46478090 XJPCBHACOXEZKE-SECBINFHSA-N 281.341 0.169 0 40 CCAB O=C(O)CCNC1=NS(=O)(=O)c2ccccc21 2643698 YFWGDLVXIBQIFI-UHFFFAOYSA-N 254.267 0.200 0 40 CCAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1c(C)noc1C 2650499 ZWDHPIIJDUVXNP-ZETCQYMHSA-N 269.257 0.292 0 40 CCAB CCN(CCO)C(=O)Cc1ccc(-n2cnnn2)cc1 97250717 PEQPUQBQOLQAFD-UHFFFAOYSA-N 275.312 0.046 0 40 CCAB NCCNC(=O)[C@@H]1CCCN(Cc2cccc(O)c2)C1 63178354 LIPZLMQEQAJBTD-CYBMUJFWSA-N 277.368 0.679 0 40 CCAB CCN(C(=O)c1coc(S(=O)(=O)NC)c1)C1CC1 95974982 OOUAWUDMHIGCFM-UHFFFAOYSA-N 272.326 0.812 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)N[C@@H](C)Cn2ccnc2)C1 65452709 TZKDWBKLCBLOBB-AAEUAGOBSA-N 293.371 0.582 0 40 CCAB NCCNS(=O)(=O)c1cnc(Cl)c(Cl)c1 71494077 XYXDKPVBKOLOFP-UHFFFAOYSA-N 270.141 0.625 0 40 CCAB C[C@@H]1CN(CC(=O)Nc2sccc2C(N)=O)[C@H](C)CO1 65553947 CFWWIRCAKPAFTA-RKDXNWHRSA-N 297.380 0.895 0 40 CCAB COC(=O)[C@H](C)[C@H](C)OC(=O)C1CCN(C(C)=O)CC1 95432676 RSMIRXUVRIOXGZ-ZJUUUORDSA-N 285.340 0.986 0 40 CCAB NC(=O)CCC(=O)N1CCN(c2ccccc2F)CC1 4682668 JVCWXJSWCXNCTH-UHFFFAOYSA-N 279.315 0.740 0 40 CCAB NC(=O)CCn1nc(Br)nc1Br 14608592 LFWYMISETXJMMM-UHFFFAOYSA-N 297.938 0.679 0 40 CCAB COc1cc(C(=O)NC[C@@](C)(O)C(=O)O)cc(OC)c1C 90275088 QGHXVTNLCOXHTD-CQSZACIVSA-N 297.307 0.578 0 40 CCAB O=S1(=O)C[C@H]2SC(=S)N(C[C@H]3CCCO3)[C@H]2C1 7995088 MZYLHVAKQBJVGV-HRDYMLBCSA-N 293.435 0.665 0 40 CCAB Cc1cc(C)n(C[C@@H]2CN([C@@H]3C[C@H](C)OC3=O)CCO2)n1 69351178 QMSQPLFFRAAQOC-MELADBBJSA-N 293.367 0.905 0 40 CCAB CCOC(=O)[C@H](C)N1CCCN(C(=O)CC)CC1 71836898 LODDANDYOSSXRT-NSHDSACASA-N 256.346 0.882 0 40 CCAB COCCN(C)CCNC(=O)NCc1ccco1 83860930 PDVDYXZZJUXPOV-UHFFFAOYSA-N 255.318 0.657 0 40 CCAB CNS(=O)(=O)CCCN1CCN(CCC(C)C)CC1 71909481 ULBMHTUHXPXPGE-UHFFFAOYSA-N 291.461 0.589 0 40 CCAB CC(CO)(CO)NC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1 97098132 SJFWERONVLIZER-VHSXEESVSA-N 285.290 0.928 0 40 CCAB COC(=O)N1CC2(C)CN(C(=O)OC)CC(C)(C1)C2=O 28444266 ABIYOGDGLJHQKE-UHFFFAOYSA-N 284.312 0.732 0 40 CCAB Cc1n[nH]c(SCCNC(=O)c2c(C)nn(C)c2C)n1 225884151 KKMRCEPHKQALGA-UHFFFAOYSA-N 294.384 0.986 0 40 CCAB COc1ccccc1N1C(=O)[C@@H](OC)[C@@H]1C(=O)O 218275897 ARCXONOBVCWEKL-ZJUUUORDSA-N 251.238 0.510 0 40 CCAB COc1ccc(CCC(=O)N[C@@H]2CNC(=O)C2)cc1 70640676 KDIGVPAFSDWHDU-NSHDSACASA-N 262.309 0.633 0 40 CCAB CNC(=O)NCc1nnc2c(-c3nc(C)no3)cccn12 225749186 VDSIFJCYSBTCOM-UHFFFAOYSA-N 287.283 0.517 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CN2CCC[C@@H](O)C2)o1 47331160 CVNJMZXZGVIWNL-SNVBAGLBSA-N 288.369 0.487 0 40 CCAB CC1(C)O[C@@H]2[C@H](O[C@@H](CO)[C@H]3OC(C)(C)O[C@@H]23)O1 88367719 POORJMIIHXHXAV-LOLPMWEVSA-N 260.286 0.375 0 40 CCAB CNC(=O)NC(=O)COc1cc(C(=O)OC)ccc1C 48499333 DSIRAKZDNSIYLL-UHFFFAOYSA-N 280.280 0.616 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1 95627015 YHUJAKLVDJODPS-PRHODGIISA-N 257.286 0.955 0 40 CCAB Cn1ncnc1CCN1C(=O)c2ccccc2C1=O 95532203 XPKBLBQBVMELKL-UHFFFAOYSA-N 256.265 0.654 0 40 CCAB CC(=O)N1CCO[C@@H]2CCN(C(=O)c3cc[nH]n3)CC[C@@H]21 96249509 NGTBVCONFQYKHK-QWHCGFSZSA-N 292.339 0.262 0 40 CCAB NC(=O)N1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C1 96182230 MXKGCMTZEUGALH-DTORHVGOSA-N 265.338 0.831 0 40 CCAB NC(=O)[C@H]1CCC[C@H]1NC(=O)CCc1cccnc1 96440949 AICPDUWNXBRBBH-NWDGAFQWSA-N 261.325 0.784 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1cccc(N)c1 96521970 HMOABWBHLQZQTI-QWRGUYRKSA-N 259.327 0.098 0 40 CCAB COC[C@@H]1CN(Cc2cnn(C)c2)Cc2ccnn2C1 96188884 SFDKAAJCQNDUFO-CYBMUJFWSA-N 275.356 0.895 0 40 CCAB CN1[C@H]2CC[C@H]1CN(S(=O)(=O)N1CCCC1)CC2 245339262 RNZHSCNQCCKPJQ-RYUDHWBXSA-N 273.402 0.496 0 40 CCAB Cc1cncnc1C1CCN([C@H]2COC[C@H]2O)CC1 257224768 FDHBXVFQUOCFNN-QWHCGFSZSA-N 263.341 0.724 0 40 CCAB Cc1cccc2nc(C(=O)N[C@@H]3CCC[C@@H](O)[C@@H]3O)cn12 257319204 VRGWICFWCQJJCR-MPKXVKKWSA-N 289.335 0.647 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(CO)C(=O)O 252514061 AZPQYKROTFGSDF-LOWVWBTDSA-N 284.333 0.650 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2occc2C)Cc2cncn21 585095907 ANGKEXKBBLHIJH-LLVKDONJSA-N 288.307 0.728 0 40 CCAB CN(C)[C@H](CNS(=O)(=O)c1cnn(C)c1)c1ccco1 46033628 HSCSWJJCHGRPNJ-LLVKDONJSA-N 298.368 0.594 0 40 CCAB CNS(=O)(=O)c1cc(Br)cnc1N 50638028 ZKDDKCHJDQDMIE-UHFFFAOYSA-N 266.120 0.334 0 40 CCAB in-vitro CCN(CCNS(=O)(=O)c1cnn(C)c1)C1CC1 58309268 YZFKAAQMYNAEBB-UHFFFAOYSA-N 272.374 0.183 0 40 CCAB O=c1cc(CN2CCC[C@H](n3cncn3)C2)[nH]c2ccnn12 108867984 IKCYEJVMIHGNAH-LBPRGKRZSA-N 299.338 0.451 0 40 CCAB COC(=O)CS(=O)(=O)NCCC1=CCCCC1 72275102 AFLIDTXJLUSWNW-UHFFFAOYSA-N 261.343 0.969 0 40 CCAB COC(=O)N1CCC(Nc2nccn3cnnc23)CC1 72304127 BRFGVDKGOBLZBD-UHFFFAOYSA-N 276.300 0.767 0 40 CCAB COc1ccc(COC[C@H](O)CN2CCOCC2)cc1 40459191 DBHJDGKORKREOG-CQSZACIVSA-N 281.352 0.905 0 40 CCAB CCN(CC)C(=O)CN1CCN(C(=O)c2ccoc2)CC1 40475521 AOPJDHZUHBHRMS-UHFFFAOYSA-N 293.367 0.906 0 40 CCAB O=C(NCC(F)(F)F)C1=NO[C@@]2(CCNC2)C1 96268895 APEKRUYAMDVFBT-QMMMGPOBSA-N 251.208 0.173 0 40 CCAB C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 5747937 RJUXDYWRNZACOM-MPTQWLOMSA-N 285.299 0.882 0 40 CCAB Cn1c(=O)c2ccc([C@H]3CCCCN3)nc2n(C)c1=O 19695576 FHYAWLYQJWHDBG-SNVBAGLBSA-N 274.324 0.447 0 40 CCAB CC(C)S(=O)(=O)N1CC[C@@H](Oc2ncccn2)C1 575605811 NBUJSQRUGWQKME-SNVBAGLBSA-N 271.342 0.668 0 40 CCAB CN1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 10278145 WASZFSUGNMPWRY-UHFFFAOYSA-N 298.368 0.113 0 40 CCAB CC1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 11235509 LQBMBDYLCZFIDS-UHFFFAOYSA-N 251.330 0.316 0 40 CCAB O=C1CO[C@@H]2CCN(Cc3cncs3)C[C@@H]2N1 257273516 NGXAKXKBHBTIHN-VHSXEESVSA-N 253.327 0.232 0 40 CCAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 100072205 ONQGDCDWHZJBRV-CYDGBPFRSA-N 299.282 0.916 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@H]2CCN(C(=O)C3(F)CC3)C[C@@H]2O1 1565549557 SZBOVEYXNUJWNW-AXFHLTTASA-N 284.331 0.583 0 40 CCAB COCCN1CCc2oc(C(=O)N[C@@H](C)COC)nc2C1 1565541793 ZZNJLAWWAKMUHJ-JTQLQIEISA-N 297.355 0.444 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)c1cc(C2CC2)[nH]n1 40522093 NMOJTDMOEZALDR-VIFPVBQESA-N 262.313 0.686 0 40 CCAB NC(=O)C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 269368 SJADCILBSRBTSR-CYBMUJFWSA-N 290.319 0.550 0 40 CCAB CC(=O)Nc1cccc(-n2nnnc2SCCO)c1 32772349 WHRZMXTYILQGHN-UHFFFAOYSA-N 279.325 0.705 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccccc1 32769996 FVEXJHWDSKWZCE-SNVBAGLBSA-N 253.323 0.851 0 40 CCAB COC(=O)C(C)(C)NC(=O)Cn1nnc2ccccc21 32816745 MTMFASFMOMJRNO-UHFFFAOYSA-N 276.296 0.499 0 40 CCAB O=C(NCC1CC1)C1=NN(c2ccccc2)C(=O)CN1 32956001 MECRNCCNLLJQTN-UHFFFAOYSA-N 272.308 0.463 0 40 CCAB COC[C@@H](C)NC(=O)CSc1nc(C)cc(N)n1 22089800 ZNZDTSUSXJBWSL-MRVPVSSYSA-N 270.358 0.610 0 40 CCAB CCn1nc(C)c(C(=O)N2CCNCC2)c1Cl 82655348 FNSLIDMSGHVOBC-UHFFFAOYSA-N 256.737 0.910 0 40 CCAB Nc1c(N=O)c(=O)[nH]c(=O)n1CCc1ccccc1 61714966 XRHKHNKSXPQOTO-UHFFFAOYSA-N 260.253 0.759 0 40 CCAB C[C@H]1CN(S(=O)(=O)N[C@H](C)[C@@H]2CCCO2)C[C@@H](C)O1 106049535 CKPRMOJIZPHQIN-KXNHARMFSA-N 292.401 0.498 0 40 CCAB O=C(c1ccc2c(c1)CCC2)N1CCN(CCO)CC1 35187891 OOFRUSCPTCHJNT-UHFFFAOYSA-N 274.364 0.925 0 40 CCAB COC(=O)CN1N=C(C(=O)Nc2ccccc2)CCC1=O 57478041 JUZNSROOVICURB-UHFFFAOYSA-N 289.291 0.777 0 40 CCAB O=C1CCC[C@@H]2[C@H]3C[C@H](CN12)[C@@H]1C[C@@H](O)CCN1C3 100153567 JVYKIBAJVKEZSQ-VJTDZRGJSA-N 264.369 0.843 0 40 CCAB in-vitro CN1C(=O)N[C@@](NC(=O)c2ccco2)(C(F)(F)F)C1=O 2415315 PQAARBZWJBPYOF-SECBINFHSA-N 291.185 0.450 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CCO1 96006312 VPRBUUZBNYWINM-ZDUSSCGKSA-N 287.319 0.755 0 40 CCAB Cn1c(=O)n(CC(=O)O)c(=O)c2c3c(sc21)CCC3 6760034 CZFDLGOBOLBOCH-UHFFFAOYSA-N 280.305 0.335 0 40 CCAB C[C@H](Cn1cc(Br)cn1)NCc1nncn1C 95420205 XORVPNUFPIEWLO-MRVPVSSYSA-N 299.176 0.952 0 40 CCAB NC(=O)[C@@H](NC(=O)c1ccon1)c1ccc(F)cc1 95944595 INIFXBYCXFAHHB-JTQLQIEISA-N 263.228 0.770 0 40 CCAB CC(C)[C@@H](NC1CCOCC1)C(=O)N[C@@H](C)CO 95945510 XKMGOQCATDNVSO-CMPLNLGQSA-N 258.362 0.277 0 40 CCAB CN1CCO[C@@H](CNCc2ccc(C(N)=O)cc2)C1 89385660 UPUITNVJWALEIC-ZDUSSCGKSA-N 263.341 0.206 0 40 CCAB Cn1ccnc1[C@@H](NS(N)(=O)=O)c1ccc(F)cc1 89761341 OSNDTFQSVLFFGC-JTQLQIEISA-N 284.316 0.442 0 40 CCAB CN1C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2C1=O 35686178 VJPNEGRJDOUCMD-UHFFFAOYSA-N 294.332 0.697 0 40 CCAB CCCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)OC 32641309 GBKGIDYJKWQGTM-ZJUUUORDSA-N 291.369 0.364 0 40 CCAB c1cnc(N2CCOC[C@@H](Cc3ccncn3)C2)nc1 72381063 LDRFUDZDRGBQLU-LBPRGKRZSA-N 271.324 0.962 0 40 CCAB C[C@H](N)C(=O)NC[C@H]1CCCN1C(=O)OC(C)(C)C 79391181 QAYJKDJDNVAKAG-VHSXEESVSA-N 271.361 0.849 0 40 CCAB CC(=O)N(C[C@@H]1CCCCN1C(=O)CN)C1CC1 79417447 MVUNGPBRTAOJST-LBPRGKRZSA-N 253.346 0.337 0 40 CCAB O=S(=O)(CCc1ccccc1)NC[C@]1(O)CCOC1 178986870 FCAZUPQZHDJZIM-CYBMUJFWSA-N 285.365 0.300 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCc2cccc(Cl)c2)C1 44903147 XDCOBQUTVSSQMY-GHMZBOCLSA-N 275.757 0.588 0 40 CCAB COC(=O)c1ccc(N2C[C@@H](C(=O)OC)CC2=O)cc1 45953165 JETMEISSCWXNJC-JTQLQIEISA-N 277.276 0.999 0 40 CCAB CC(C)c1noc(CCCNC(=O)NC[C@@H](C)O)n1 192442158 CMTVXRJAOJYSSG-SECBINFHSA-N 270.333 0.806 0 40 CCAB O=C(NCCc1nc[nH]n1)c1c(O)cc(F)cc1F 96449118 CKNKSIRXMSBYCX-UHFFFAOYSA-N 268.223 0.761 0 40 CCAB CN(C)c1ccnc(CNC(=O)COc2ncccn2)n1 96121024 OTUOWQJGXYABNV-UHFFFAOYSA-N 288.311 0.028 0 40 CCAB CC(C)CCNC(=O)Cn1nc2n(c1=O)CCCCC2 98211250 NXYKVZYMDCSVTH-UHFFFAOYSA-N 280.372 0.934 0 40 CCAB COCC(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1 96064094 PODLWAVIUGKYHD-BDAKNGLRSA-N 268.342 0.364 0 40 CCAB C[C@H]1CN(c2ncnc3c2cnn3CCN)C[C@@H](C)O1 96524256 KRXBWQANHDQJPZ-AOOOYVTPSA-N 276.344 0.399 0 40 CCAB COCC(=O)N[C@@H]1CN(Cc2ccsc2)C[C@H]1O 257243691 IIDMJVLGBZYASQ-GHMZBOCLSA-N 270.354 0.056 0 40 CCAB O=C(c1ccc(O)nn1)N1CCn2nc(C3CC3)cc2C1 390830629 MICSVRJNQBDOFW-UHFFFAOYSA-N 285.307 0.912 0 40 CCAB COc1ccc(C=c2sc3n(c2=O)CCN=3)c(OC)c1 585680311 IZTFVRBABYDHJX-UHFFFAOYSA-N 290.344 0.389 0 40 CCAB C[C@H]1C[C@@H](N2CCC(N3CCN(C)C3=O)CC2)C(=O)O1 75131527 QJYDWJAAMFLFPH-CMPLNLGQSA-N 281.356 0.522 0 40 CCAB O=C(COc1ccccc1F)N1CC(Cn2cncn2)C1 827897235 FCUNJUQFKJNVCQ-UHFFFAOYSA-N 290.298 0.955 0 40 CCAB O=C(Nc1cnn([C@@H]2CCOC2)c1)N1CCOCC1 96123240 DLLFALLXYQPHEU-LLVKDONJSA-N 266.301 0.709 0 40 CCAB C[C@@H]1NC(=S)N(Cc2ccc(-n3ccnc3)nc2)C1=O 12535610 ZWSQMBNALOAFPG-VIFPVBQESA-N 287.348 0.873 0 40 CCAB Cc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)c(C)c1 12737470 UIONDECSXPNNAV-UHFFFAOYSA-N 289.379 0.983 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CCC[C@](O)(c3cccnc3)[C@H]2C1 247563958 ZRYJHHLUUUBABR-UBHSHLNASA-N 296.392 0.961 0 40 CCAB COCc1cn([C@H]2CCN(C(=O)c3cscn3)C2)nn1 585149652 HEAVDHKXGXAEKQ-JTQLQIEISA-N 293.352 0.968 0 40 CCAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCC1 5263156 NITMPFKVSBJNBJ-UHFFFAOYSA-N 273.292 0.312 0 40 CCAB COc1cccc(CN(C)S(=O)(=O)N(C)C)c1OC 27947568 VKNULCYZWMJDRF-UHFFFAOYSA-N 288.369 0.942 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 20294903 YUNPGZZUSXYBBD-NEPJUHHUSA-N 261.325 0.553 0 40 CCAB O=C([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1 20789895 DQQHDFSWPHQRBE-OAHLLOKOSA-N 290.363 0.919 0 40 CCAB O=C(NCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C1CC1 101572229 XECBTVLCUYIZJN-ZDEQEGDKSA-N 288.347 0.710 0 40 CCAB C[C@@H](Nc1ccc2oc(=O)[nH]c2c1)C(=O)N1CCNC1=O 32932967 XGKMRGINENXKQO-SSDOTTSWSA-N 290.279 0.473 0 40 CCAB CCc1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C 8828902 FBPRBLCSFXKZQD-UHFFFAOYSA-N 299.290 0.551 0 40 CCAB CC(C)Cc1nc(NC(=O)c2ccc3nnnn3c2)n[nH]1 79488829 SPYVPZAXQPVKHR-UHFFFAOYSA-N 286.299 0.693 0 40 CCAB CC(C)C[C@@H](C[P@](=O)(O)CC[C@H](N)C(=O)O)C(=O)O 4089897 MVTVFTONAGBZEB-IUCAKERBSA-N 295.272 0.806 0 40 CCAB Cc1ccc(N2C[C@@H](NC(=O)NCCO)CC2=O)cc1 4359967 CSINXMNXHAWZPZ-NSHDSACASA-N 277.324 0.392 0 40 CCAB COc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1 4721757 XYJRGVJSLFHWGU-IFQILLTASA-N 260.293 0.761 0 40 CCAB CCN(C)S(=O)(=O)c1csc(C(=O)NC)c1 6680366 CTVSCPCAAPSHCK-UHFFFAOYSA-N 262.356 0.748 0 40 CCAB Cc1ccnc2nc(C(=O)N3CCCC[C@H]3C(=O)O)nn12 37437579 JMQLLHGDIPUUAZ-VIFPVBQESA-N 289.295 0.512 0 40 CCAB COc1cc(CN[C@H](C)CO)cc2c1OCCO2 37526591 NOHZKTFMKODXHL-SECBINFHSA-N 253.298 0.937 0 40 CCAB CN(C)c1nc(N)nc(CSc2nccn2C)n1 24956158 OQMUBTXITDXXFO-UHFFFAOYSA-N 265.346 0.546 0 40 CCAB Cc1cc(CN(C)C(=O)[C@H]2CCCN(C(N)=O)C2)no1 25137233 JBWPNBWICFJNQO-JTQLQIEISA-N 280.328 0.732 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N[C@@]1(C(=O)O)CCSC1 43509812 AOHDUDOBGPGBKL-ZDUSSCGKSA-N 297.380 0.656 0 40 CCAB COCCS(=O)(=O)N[C@@H](C)CN1C[C@@H](C)C[C@@H](C)C1 108106786 YQHZOOOMAKKVJJ-XQQFMLRXSA-N 292.445 0.919 0 40 CCAB C[C@H](NC(N)=O)C(=O)NCc1ccc(-n2cccn2)cc1 44939105 PFIIXCKYGUVNCC-JTQLQIEISA-N 287.323 0.545 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3cccc(C)n3)C[C@H]1O2 107266268 VQJNYBHSXNCWBV-BFHYXJOUSA-N 275.352 0.725 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)[C@H]1CCS(=O)(=O)C1 48263321 RTKSMKCQFLHDRF-MNOVXSKESA-N 275.370 0.306 0 40 CCAB NS(=O)(=O)CCCNC(=O)c1ccc2c(c1)CCO2 48482033 ROFQYTVEFOOJLQ-UHFFFAOYSA-N 284.337 0.030 0 40 CCAB OC[C@@H](NCCN1CCOCC1)c1ccccc1 63003009 ATAMMXRNZWWDLL-CQSZACIVSA-N 250.342 0.642 0 40 CCAB COC(=O)Cc1cc(OC)c(OC)cc1S(N)(=O)=O 4290619 OOGCPSDZBJSPKW-UHFFFAOYSA-N 289.309 0.067 0 40 CCAB CCOC(=O)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 39537553 XFRDBYIIHPLGMY-ZDUSSCGKSA-N 291.351 0.987 0 40 CCAB COc1c(CC(=O)c2ccccc2)c(=O)n(C)c(=O)n1C 9190212 SXZRIUHVANCVCR-UHFFFAOYSA-N 288.303 0.518 0 40 CCAB CC[C@H]1CO[C@@H](C)CN1Cc1nc2c(cnn2C)c(=O)[nH]1 65415576 FIAJYRBZFBNLAT-UWVGGRQHSA-N 291.355 0.656 0 40 CCAB Cn1cc(CCC(=O)N[C@@H]2CCc3nccn3C2)cn1 65463211 YHOHXCVVTYTYBJ-GFCCVEGCSA-N 273.340 0.680 0 40 CCAB CCOC(=O)CNC(=O)CN(C#N)c1nc(C)cc(C)n1 4507364 ZOKLPQYQJWHUJU-UHFFFAOYSA-N 291.311 0.060 0 40 CCAB C[C@@H]1CC(=O)NN=C1c1cc2c(s1)OCC(=O)N2 96190925 VAENCCNVLFRUCR-RXMQYKEDSA-N 265.294 0.939 0 40 CCAB C[C@@H]1C[C@@H](N2CCn3c(nnc3C3CC3)C2)C(=O)O1 84685988 IMLOENGYJQZLON-PSASIEDQSA-N 262.313 0.675 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1C=C[C@H](CO)C1 95433335 GTTMIZDMKNPAJM-WDEREUQCSA-N 285.369 0.252 0 40 CCAB Cn1cc(Cl)cc1C(=O)N1CCO[C@H](CC(=O)O)C1 91292894 GCPJZZIXPPPOOK-SECBINFHSA-N 286.715 0.994 0 40 CCAB C[C@@H](C(=O)NCC(F)(F)F)N1CCO[C@H](CN(C)C)C1 70021120 UYPVYSHQABILQK-VHSXEESVSA-N 297.321 0.316 0 40 CCAB CC[C@@](C)(NC(=O)c1cn2cccnc2n1)C(=O)OC 69326500 ZPUWIAIXUNLTEW-CYBMUJFWSA-N 276.296 0.801 0 40 CCAB COC[C@]1(C)NC(=O)N(C[C@@H](O)c2ccccc2F)C1=O 69415215 RHDCJWDIJJPWKI-RISCZKNCSA-N 296.298 0.816 0 40 CCAB COCCN1CCN([C@@H](C)C(=O)N(C)C(C)C)CC1=O 91829277 GZHGFJYLOBMDPC-LBPRGKRZSA-N 285.388 0.032 0 40 CCAB Cc1nc2n(n1)C[C@@H](Nc1ncnc3c1cnn3C)CC2 71874951 SIPCEEVTJFFQML-VIFPVBQESA-N 284.327 0.690 0 40 CCAB CCc1nn(C)c(Cl)c1C(=O)N1CCNCC1 82655347 SKEZOAHPSXAMSF-UHFFFAOYSA-N 256.737 0.681 0 40 CCAB C[C@H]1CN(S(=O)(=O)N[C@@H](CCO)C(C)(C)C)CCO1 95432883 AEXQWBZUZNPWRH-QWRGUYRKSA-N 294.417 0.339 0 40 CCAB COc1cc(C(=O)N2CCNC(=O)[C@H]2C)ccc1C 72096467 SLSNVTFXCODSOP-SNVBAGLBSA-N 262.309 0.964 0 40 CCAB Cc1nc(C)n([C@@H]2CCCN(C(=O)CCNC(N)=O)C2)n1 72253262 UMETWTLSOSABBF-LLVKDONJSA-N 294.359 0.117 0 40 CCAB CN(CCN1CCOCC1)[C@@H]1Cc2ccccc2[C@@H]1O 95987230 IZLMUVQGPNKVDN-CVEARBPZSA-N 276.380 0.909 0 40 CCAB O=C(O)[C@@H]1CCCN(c2ccc(-n3cccn3)nn2)C1 61966102 ABCZOMLFIQIELB-SNVBAGLBSA-N 273.296 0.963 0 40 CCAB COCCNc1nc(N2CCOCC2)nc2nccnc12 32074697 IIIGOOIAFXUCLY-UHFFFAOYSA-N 290.327 0.315 0 40 CCAB CNC(=O)c1ccc(C2CCN(C(=O)CO)CC2)nc1 72380838 SXVIZICIHJYODZ-UHFFFAOYSA-N 277.324 0.140 0 40 CCAB COC[C@@](C)(O)CNC(=O)NCCc1ccc(OC)cc1 70057546 OWKHQXQKBLUKLZ-HNNXBMFYSA-N 296.367 0.934 0 40 CCAB Cc1nnc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 43407782 WTZCHBNSDKKGKC-ZCFIWIBFSA-N 276.343 0.155 0 40 CCAB C[C@H]1CN(c2ncnc3c2cnn3CCN)C[C@H](C)O1 96524257 KRXBWQANHDQJPZ-UWVGGRQHSA-N 276.344 0.399 0 40 CCAB COc1ccc(-n2nnc(C(=O)NCCO)c2C)cc1 96306243 KBCPMJQGBLARJR-UHFFFAOYSA-N 276.296 0.306 0 40 CCAB C[C@@H]1N(C)C(=O)COC12CCN(Cc1cnn(C)c1)CC2 96062225 BTIFJDAUOAWEJC-LBPRGKRZSA-N 292.383 0.632 0 40 CCAB CC(=O)N1CCN[C@@H](C(=O)N2CCCCCC2)C1 257250977 JOUVCZHKTYJQSV-GFCCVEGCSA-N 253.346 0.209 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)c2nccn2C)n1 257214461 CMCMXGONZDNDJE-SNVBAGLBSA-N 275.312 0.665 0 40 CCAB C[C@@]12CCN(CC(=O)N3CCOCC3)[C@@H]1CC[C@@H](O)C2 257324023 WMVQTGJTSMPMRW-NFAWXSAZSA-N 282.384 0.471 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN1C(=O)C1CCCC1 257239674 HQIGTZGASKTIFH-NSHDSACASA-N 253.346 0.065 0 40 CCAB Cc1ncc(CNS(C)(=O)=O)c([C@@H]2CCCN2C)n1 257229342 FXSVIJXWDBDIGX-NSHDSACASA-N 284.385 0.601 0 40 CCAB CCc1noc(C)c1C(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1O 585287384 ZRKRHWLEAIANIP-WZRBSPASSA-N 298.339 0.392 0 40 CCAB Cc1nnc2ccc(N3CC(N(C)[C@H]4CC[C@H]4O)C3)nn12 585593178 LLHWUNVUPDHEEF-NWDGAFQWSA-N 288.355 0.076 0 40 CCAB COC[C@]1(CC(N)=O)CN(C2CCCC2)CCO1 585275221 AQXNTLJTTIKMFB-ZDUSSCGKSA-N 256.346 0.522 0 40 CCAB CCONC(=O)c1cccc(CS(C)(=O)=O)c1 48275327 XGHNSTHQVIEPOL-UHFFFAOYSA-N 257.311 0.913 0 40 CCAB CN(C)S(=O)(=O)c1cc(Br)cnc1N 50635893 JKRUBMPUAXWOCZ-UHFFFAOYSA-N 280.147 0.677 0 40 CCAB in-vitro NC(=O)[C@H]1CCCN1C(=O)COc1ccc(F)cc1 72679410 LDTRZJHYCRVZOE-LLVKDONJSA-N 266.272 0.681 0 40 CCAB CCCC(=O)Nc1cnc(N2CCN(C)CC2)nc1 85470455 KHCQCIHBMYJRRJ-UHFFFAOYSA-N 263.345 0.967 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)c1ccc2c(c1)CCO2 88373633 CDMBFLDKJSZEAN-NSHDSACASA-N 277.276 0.547 0 40 CCAB O=S(=O)(N[C@H]1CCCN(CC2CC2)C1)C1CC1 1889116262 HMRAHZMIIYMNHY-NSHDSACASA-N 258.387 0.943 0 40 CCAB CN(C)C(=O)Cn1nc(C(F)(F)F)c2cccn2c1=O 12156339 LFFFHTRFCGDZMG-UHFFFAOYSA-N 288.229 0.603 0 40 CCAB COC(=O)[C@@H]1[C@@H]2CCCN2C(C)(C)[C@@H]1C(=O)OC 14987432 QZOLDQZLTJTYLN-AEJSXWLSSA-N 255.314 0.821 0 40 CCAB CCOc1ncccc1C(=O)N[C@H]1CCCNC1=O 19531541 OUILNGOYJYLMSR-JTQLQIEISA-N 263.297 0.489 0 40 CCAB CC(C)C(=O)N1CCN(c2cnnc(N(C)C)c2)CC1 206723481 ZGTPJLDRHZPFSB-UHFFFAOYSA-N 277.372 0.847 0 40 CCAB Cc1cc(=Nc2cccc([C@@H]3CNCCO3)n2)[nH][nH]1 607855396 TYQWKCNEPFHPPR-NSHDSACASA-N 259.313 0.940 0 40 CCAB COCC(=O)N1CC[C@@H](n2cc(C3CC3)nn2)C1 390827562 ZFPGQFZYFLRECH-SNVBAGLBSA-N 250.302 0.575 0 40 CCAB Cc1cc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)on1 2037984792 NXVZMTXNCZPWAJ-QWRGUYRKSA-N 293.323 0.302 0 40 CCAB O=C(O)CN1CC[C@@H](n2nnc3ccccc32)C1=O 663221065 YHCVBUZFUIOUDJ-SNVBAGLBSA-N 260.253 0.289 0 40 CCAB CCNS(=O)(=O)c1ccc(C)c(-n2cnnn2)c1C 34393 HFDYNGRDJOMWMU-UHFFFAOYSA-N 281.341 0.577 0 40 CCAB NC(=O)CSc1nnc(NC(=O)c2ccco2)s1 7388692 RPYKOWRAMOVTMP-UHFFFAOYSA-N 284.322 0.961 0 40 CCAB O=C(NC1CC1)[C@@H]1C[C@@H]2CCN(C(=O)C3CC3)C[C@H]2O1 2055725604 HMQSYPGABGLHKT-WCFLWFBJSA-N 278.352 0.681 0 40 CCAB O=C(Cc1ccsc1)N1C[C@H]2C[C@H]1CS2(=O)=O 575616593 RBIBBSMGUPQVLF-VHSXEESVSA-N 271.363 0.689 0 40 CCAB CC1(C)OC[C@@H]2O[C@]3(C(=O)O)OC(C)(C)O[C@H]3[C@H]2O1 100091683 FWCBATIDXGJRMF-QZOVBDONSA-N 274.269 0.469 0 40 CCAB CCc1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)[nH]n1 32345769 AWBKCMOVNBCKLM-SECBINFHSA-N 271.342 0.231 0 40 CCAB C[C@H]1CCCN(C(=O)Cn2nnc(-c3cccnc3)n2)C1 417036 SFLHCHKLEMVAAF-NSHDSACASA-N 286.339 0.994 0 40 CCAB COC(=O)Nc1cc(N2CC=CCC2)nc(N)[n+]1[O-] 1590448 NFKRDWGUBAVQCM-UHFFFAOYSA-N 265.273 0.242 0 40 CCAB CN1C[C@@H](C(=O)NC[C@@H](c2ccco2)N(C)C)CC1=O 47426844 NWFHCFSIDBBAMN-QWRGUYRKSA-N 279.340 0.477 0 40 CCAB C[C@@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 4383802 AVNRVVXERRDXDK-ZJUUUORDSA-N 278.308 0.242 0 40 CCAB CCC(=O)O[C@H]1CO[C@@H]2[C@@H](OC(=O)CC)CO[C@H]12 4792223 OYHMRANBYBXHGV-LDDIKCJXSA-N 258.270 0.428 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)[C@H]3CCCN3C2=O)no1 8329119 JNVSKKRJCWMJEL-MRVPVSSYSA-N 278.268 0.348 0 40 CCAB Cn1cc(S(=O)(=O)c2ccccc2)n(C)c1=O 1404018 XWHLGXSEXFEBER-UHFFFAOYSA-N 252.295 0.557 0 40 CCAB COc1ccccc1N1C(=O)C(=O)[C@H](C(C)=O)C1=O 104212184 ZOZISCCEAOGADR-JTQLQIEISA-N 261.233 0.343 0 40 CCAB O=C1CSc2ccc(C(=O)NCCCO)cc2N1 35102390 JFFFEEUBWVLFTO-UHFFFAOYSA-N 266.322 0.843 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCN(C)C 170387644 UWDCWEATAUTYKN-QWRGUYRKSA-N 255.362 0.359 0 40 CCAB O=C(C[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCc2nccn2C1 72278590 IKVBZPRZPZERHL-WDEREUQCSA-N 297.380 0.139 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(C(=O)CC3=CCCCC3)C2)N1 72290714 NHOCHNDWWDSSQQ-AWEZNQCLSA-N 277.324 0.687 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCO[C@@H](c2ccc(F)cc2)C1 29538343 AFEWRKIDZHYKSU-BXKDBHETSA-N 295.314 0.782 0 40 CCAB CCNC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 3563791 MKYMSMLKIIOKQQ-TVQRCGJNSA-N 267.329 0.623 0 40 CCAB CNC(=O)c1c(F)c(F)c(F)c(F)c1C(N)=O 64220108 ISOLUNYTZVXGNB-UHFFFAOYSA-N 250.151 0.702 0 40 CCAB O=C(Nc1cccc(-n2cnnn2)c1)[C@H]1CCCO1 13068526 CLINSKGSYJSWNQ-LLVKDONJSA-N 259.269 0.780 0 40 CCAB CC(=O)N1CCc2cc(NC(=O)CN(C)CCO)ccc21 72314803 RSWYBNCAOBODMX-UHFFFAOYSA-N 291.351 0.458 0 40 CCAB c1csc(N2CCN(CCn3cncn3)CC2)n1 65624451 ZRQBZMFCCXLSNI-UHFFFAOYSA-N 264.358 0.557 0 40 CCAB Cc1noc(C)c1CCC(=O)N[C@H]1CCS(=O)(=O)C1 62631814 WXPKCPDXSIJERH-JTQLQIEISA-N 286.353 0.527 0 40 CCAB Cc1ccc(/C=C/C(=O)NC[C@]2(O)CCOC2)o1 95438496 UHDOAVSBTTXFJC-MUBLQREKSA-N 251.282 0.869 0 40 CCAB COC(=O)[C@H]1CN(Cc2cc(C)on2)C[C@@H](C)O1 89604863 PHZSRCQTLXTWHI-MWLCHTKSSA-N 254.286 0.745 0 40 CCAB C[C@@]1([C@H]2CCCN(Cc3ccccn3)C2)NC(=O)NC1=O 76059147 ATHPUBASIANEFK-NHYWBVRUSA-N 288.351 0.892 0 40 CCAB Cc1n[nH]c([C@H]2CN(CCOCC3CC3)CCO2)n1 76048009 SQIKDVJQCWWXDA-GFCCVEGCSA-N 266.345 0.913 0 40 CCAB CCNC(=O)N1C[C@@H]2OCC(=O)N(C(C)C)[C@@H]2C1 67897571 RKJBJGGDRFNXBU-ZJUUUORDSA-N 255.318 0.036 0 40 CCAB biogenic,in-vitro CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(N)=O 34848516 DAHMZEYUQGAJMJ-UHFFFAOYSA-N 296.323 0.365 0 40 CCAB O=C1[C@@H]2CN(Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 74942109 OSROZVNMOPPSPF-BETUJISGSA-N 279.361 0.732 0 40 CCAB Cc1ccc2nc(CNC[C@@]3(O)CNCCOC3)cn2c1 77439227 JYMMMXMRHJNVRT-HNNXBMFYSA-N 290.367 0.083 0 40 CCAB CN1C(=O)CO[C@@H](C(=O)O)[C@H]1c1ccccc1F 70274403 GLESJJHTLQCHRD-GHMZBOCLSA-N 253.229 0.809 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(CN)CO 218024052 ZFBNGVXDRRNQFY-FRRDWIJNSA-N 269.366 0.525 0 40 CCAB CC(=O)N1CCN(c2ccc(F)cc2)C[C@@H]1C(=O)O 72343581 CKWFNYKZAABJGK-GFCCVEGCSA-N 266.272 0.947 0 40 CCAB Cc1cc(-c2cc(=O)n(CC(N)=O)nc2C2CC2)on1 72398195 TUEKYLKJSAWZPR-UHFFFAOYSA-N 274.280 0.569 0 40 CCAB Cc1noc(CCCNC(=O)[C@@H]2CCc3[nH]cnc3C2)n1 225512972 WJNWENXZMAQOEY-SNVBAGLBSA-N 289.339 0.955 0 40 CCAB COc1ccc(CN2C(=O)N[C@@]3(CCNC3)C2=O)cc1 135353675 UKTCLTZFUTUNLJ-CQSZACIVSA-N 275.308 0.479 0 40 CCAB COc1ccc(C[C@H](C)C(=O)N[C@@H]2CNC[C@@H]2OC)cc1 195553992 IOVRUFBFBDISNL-GLQYFDAESA-N 292.379 0.977 0 40 CCAB CCC(=O)N1CCc2onc(CNS(C)(=O)=O)c2C1 96259751 IDBUIBGSYSGFQW-UHFFFAOYSA-N 287.341 0.019 0 40 CCAB O=S(=O)(NC[C@@]12CNC[C@@H]1COC2)c1ccccc1 96206872 ZIIXIQBWTRPNJO-DGCLKSJQSA-N 282.365 0.201 0 40 CCAB Cn1cccc1CN[C@H](CC(N)=O)C1CCOCC1 96494756 JDZUCKXYGFMQER-CYBMUJFWSA-N 265.357 0.785 0 40 CCAB Cn1nccc1CN[C@@H](CO)C[C@H](O)C(C)(C)C 330032196 JJKRRCREVFBYDL-PWSUYJOCSA-N 255.362 0.668 0 40 CCAB Cc1ncnc2c1CCN(C(=O)[C@@H]1CCOC1)CC2 96090940 XUOGLHCNKMUBNH-LLVKDONJSA-N 261.325 0.749 0 40 CCAB COCCN1CCN(Cc2cccn2C)CC1=O 97235502 GRDWWDPQRXFZKY-UHFFFAOYSA-N 251.330 0.316 0 40 CCAB CN(C)C[C@@]1(O)CCCN(C(=O)c2c[nH]cn2)CC1 257307180 SXNMWGFVFJFFND-CYBMUJFWSA-N 266.345 0.329 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1Cc2cncnc2C1 96369966 ICMZWDPDMNNFLK-UHFFFAOYSA-N 293.352 0.531 0 40 CCAB CO[C@H]1CN(Cc2cc[nH]n2)C[C@H]1CC(=O)N(C)C 585275612 HIZWKJRMGIPECN-PWSUYJOCSA-N 266.345 0.335 0 40 CCAB CN(C)c1ncccc1N(C)C(=O)[C@@H]1COCCO1 79724666 BYQGNAZEPGRIQU-NSHDSACASA-N 265.313 0.526 0 40 CCAB CC[C@@H]1CN(C(=O)C2CC2)[C@H](CO)[C@@H]1CN1CCOCC1 1772594892 DVHKDWHCWZHODK-BPLDGKMQSA-N 296.411 0.574 0 40 CCAB CC(=O)N1CCN([C@H](C(=O)O)c2ccccc2)CC1 11823869 QFLKXCWZTJGQKV-ZDUSSCGKSA-N 262.309 0.976 0 40 CCAB N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O 13437744 SDFDIECLEXOBAG-SNVBAGLBSA-N 252.270 0.715 0 40 CCAB O=C(NCCO)c1cnc(-c2ccccc2)[nH]c1=O 19937181 AUPBMCRRBZIJMW-UHFFFAOYSA-N 259.265 0.159 0 40 CCAB C[C@@]12C[C@@]1(CO)C(=O)[C@@H](O)[C@H]1C[C@](C)(CO)C[C@@H]12 253388230 CUAPOUHDJKWLOB-KMLDWSLJSA-N 254.326 0.344 0 40 CCAB biogenic,in-vitro COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2C[C@H]1CO2 575606468 JQGJITCTZWOWJC-VHSXEESVSA-N 287.312 0.996 0 40 CCAB O=C(Cn1c(=O)oc2ccccc21)O[C@@H]1CCOC1=O 4884514 TVGKWEBAAAEJHQ-SNVBAGLBSA-N 277.232 0.453 0 40 CCAB Nc1nc(O)c2nn(-c3cccc(C(=O)O)c3)nc2n1 6535065 KNLLRZNGRRRPEW-UHFFFAOYSA-N 272.224 0.197 0 40 CCAB in-vivo CC(C)(C)NC(=O)[C@H]1CCN(c2ccnc(C(N)=O)c2)C1 1888854570 BXXWSIYJPXKMPV-JTQLQIEISA-N 290.367 0.922 0 40 CCAB COc1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 12977722 XDNOMYBWDBCNJT-UHFFFAOYSA-N 275.264 0.184 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1Cc1ccc(C(N)=O)cc1 27567330 VVVJJZBMLKHQKY-ZDUSSCGKSA-N 275.352 0.838 0 40 CCAB Cc1noc(C)c1C(=O)N1CC[C@](O)(CN(C)C)C1 257311010 UHNXQZFFEGFINW-ZDUSSCGKSA-N 267.329 0.430 0 40 CCAB O=C(c1ccco1)N1CC(N2C(=O)COC2=O)C1 244983879 IUWZURRAZDCVCG-UHFFFAOYSA-N 250.210 0.083 0 40 CCAB Cn1c(=O)n(C)c2c(N3C[C@H]4CCC[C@H]4C3)ncnc21 2086929636 OZYLZRXIAZMMOY-AOOOYVTPSA-N 273.340 0.903 0 40 CCAB Cc1nc(CN2CCN(c3ccncn3)CC2)no1 2087122911 PBWYENGISZJXMJ-UHFFFAOYSA-N 260.301 0.490 0 40 CCAB O=C(c1cc[nH]c1)N1C[C@H]2COC[C@@H](C1)N2CC1CC1 1565549504 YJOQLPCECQOXAB-OKILXGFUSA-N 275.352 0.950 0 40 CCAB Cn1ccnc(O[C@@H]2Cc3ccccc3[C@@H]2N)c1=O 585652729 ULHJITFBERUWIO-NEPJUHHUSA-N 257.293 0.784 0 40 CCAB O=C(OCc1ccccc1)N1CCNCCNCC1 19367587 ALDGMKCIQIASGB-UHFFFAOYSA-N 263.341 0.818 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)c1cnn(-c2ccccc2)n1 20245863 GMEWAZYVPQXUSJ-GFCCVEGCSA-N 286.291 0.957 0 40 CCAB O=C(O)CCCNS(=O)(=O)N1CCCCCC1 20254845 YPXQWFSBRXDLCX-UHFFFAOYSA-N 264.347 0.562 0 40 CCAB CNC(=O)c1cccc(NC(=O)c2ccc(=O)[nH]n2)c1 21142845 FJJMHMOKXVBKAP-UHFFFAOYSA-N 272.264 0.382 0 40 CCAB CCCCCCNC(=O)NC1CCN(CC(N)=O)CC1 32809212 QGAYTNXBEXEERC-UHFFFAOYSA-N 284.404 0.816 0 40 CCAB O=C(CN1CCCC1=O)CS(=O)(=O)c1ccccc1 1631819 DJIUNCBXGRIUEX-UHFFFAOYSA-N 281.333 0.652 0 40 CCAB CCOC(=O)c1c[nH]c(=O)n(Cc2ccccc2)c1=N 1666700 CMCLHIUHKZOWTF-UHFFFAOYSA-N 273.292 0.881 0 40 CCAB CC[C@@H](CO)NC[C@H](O)COc1ccccc1C(C)=O 2701406 XTIQEWDLEXPPDR-STQMWFEESA-N 281.352 0.989 0 40 CCAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)C[C@@H]1OC(C)=O 4984256 QAGMBTAACMQRSS-GARJFASQSA-N 260.242 0.159 0 40 CCAB C[C@@H]1CC(=O)N=C(SCC(=O)NCc2ccco2)N1 6794855 VSGVDIMTNHAOEK-MRVPVSSYSA-N 281.337 0.893 0 40 CCAB CN(C)C(=O)NC1CC2(CCN(S(C)(=O)=O)CC2)C1 108528087 PYWXWBSMVTZYQB-UHFFFAOYSA-N 289.401 0.462 0 40 CCAB C1C[C@@H]2OCCN3[C@@H]4CCC[C@H]5OCCN([C@H](C1)N23)N45 19170313 XUMMZLWKAHEKDL-XDQVBPFNSA-N 280.372 0.771 0 40 CCAB O=C(CCn1cncn1)N1CCN(c2ccccn2)CC1 54800083 QZUALAFMQUNIQH-UHFFFAOYSA-N 286.339 0.412 0 40 CCAB C[C@H]1CO[C@H](C)CN1CC(=O)N1CCO[C@H](C)C1 105761208 NKULDUXJYMCAGB-QJPTWQEYSA-N 256.346 0.343 0 40 CCAB COC[C@@H](O)COc1ccccc1C(=O)N1CCOCC1 1298305 GDCUQHUZCIRDRO-GFCCVEGCSA-N 295.335 0.545 0 40 CCAB CC(=O)Nc1cccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 1423425 GBVBKVXKTRWFOS-NEPJUHHUSA-N 284.337 0.215 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1F 9915505 ZHGNVTMLGLJHSQ-MRVPVSSYSA-N 272.251 0.790 0 40 CCAB Cc1ccc(C(=O)O[C@H](C)C(=O)N2CCNC2=O)n1C 9750415 PHUBUYHNVGYHBR-SECBINFHSA-N 279.296 0.431 0 40 CCAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCO[C@H](C)C1 107085778 PFBLEONKCIUCPU-DGCLKSJQSA-N 291.351 0.904 0 40 CCAB C[C@@H](NC(=O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O)[C@@H]1CCCO1 102305649 UJGOJRKBMOWWKF-QAWJZHMJSA-N 281.308 0.324 0 40 CCAB CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1708205 LHSGPCFBGJHPCY-CHWSQXEVSA-N 294.351 0.878 0 40 CCAB endogenous,in-man O=C([C@@H]1CCOC1)N1CC[C@@H]2OCCN(CC3CC3)[C@H]2C1 108532246 ILFZYWQTCKVCOO-ILXRZTDVSA-N 294.395 0.735 0 40 CCAB COC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)[C@H]1CO2 102247558 NXQWZZUIXYSTDW-YIZRAAEISA-N 257.286 0.794 0 40 CCAB O=C(NCCO)C(=O)Nc1ccccc1Br 59435845 AVWDVBWPCCLVJL-UHFFFAOYSA-N 287.113 0.496 0 40 CCAB CS(=O)(=O)c1cccc(NCC(=O)N2CCOCC2)c1 57897348 ZPMTWJWXFWTHHO-UHFFFAOYSA-N 298.364 0.361 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]16CC=CC[C@@]56[C@@H]2[C@@H]43 104287422 WDYAGNOENDYYHH-PZHMJPRWSA-N 269.304 0.286 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(NC(C)=O)cc1 10228902 QHMBWAUBKKXVOW-SECBINFHSA-N 277.324 0.899 0 40 CCAB CCN(C[C@@H]1COc2ccccc2O1)S(N)(=O)=O 44907555 LCGUNVTXYNUUIZ-SECBINFHSA-N 272.326 0.352 0 40 CCAB NC(=O)NC(=O)c1ccsc1NC(=O)/C=C\C(=O)O 102329204 RHMLEDIIIURZPB-UPHRSURJSA-N 283.265 0.136 0 40 CCAB COc1ccccc1CNC(=O)N[C@H]1CCC(=O)NC1 58308173 YBGKXIMCBDLRTJ-NSHDSACASA-N 277.324 0.773 0 40 CCAB CS(=O)(=O)NCCNCc1ccccc1-n1cccn1 84656473 AYLUEAHVJQAOBZ-UHFFFAOYSA-N 294.380 0.511 0 40 CCAB C[C@@H](NS(=O)(=O)c1ncn(C)c1Cl)[C@@H]1CCCO1 28326120 LEZMEBGEAWKHFN-SFYZADRCSA-N 293.776 0.919 0 40 CCAB COc1cccc(CCCN2C[C@@H](O)C[C@@H]2C(N)=O)c1 95401502 LRRWUOCCPKTEIU-GXTWGEPZSA-N 278.352 0.548 0 40 CCAB COc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1 13115384 JKHXNTPLKLZWAY-UHFFFAOYSA-N 276.296 0.169 0 40 CCAB O=C1CN(S(=O)(=O)CC2CCC2)CCN1C1CC1 93007016 AUUYWGPEACQNLV-UHFFFAOYSA-N 272.370 0.423 0 40 CCAB CS[C@@]1(NC2CCCCC2)NN=C(C)C(=O)N1 19793772 QDXQTVOTRZCHLM-LLVKDONJSA-N 256.375 0.978 0 40 CCAB CCc1noc(CN2CCCN(C(N)=O)CC2)n1 65532660 POBVKCVFNIQTCH-UHFFFAOYSA-N 253.306 0.218 0 40 CCAB COC(=O)OC[C@@]12CC[C@@H](O1)[C@@]1(C)C(=O)OC[C@@H]21 4568225 IFAZIEWKNBBMEJ-VZJNWSLWSA-N 256.254 0.880 0 40 CCAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccccn1 9447091 IBYDOGDPSKXKCV-UHFFFAOYSA-N 288.307 0.981 0 40 CCAB COc1ccc(OC)c(NC(=O)Cn2cnnn2)c1 15082642 BYUYOBPSIGRKGJ-UHFFFAOYSA-N 263.257 0.329 0 40 CCAB O=C(CSc1ncnc2[nH]cnc12)Nc1nc[nH]n1 19850039 PXZGVUZPOCEGGD-UHFFFAOYSA-N 276.285 0.202 0 40 CCAB O=C(O)c1cccc(OCC(=O)N2CCOCC2)c1 19816914 SAVRUTOJWVMEEQ-UHFFFAOYSA-N 265.265 0.622 0 40 CCAB Cc1cc(C)n2c(SCCC(N)=O)nnc2n1 7192649 UJDAQBDRUDAGKA-UHFFFAOYSA-N 251.315 0.709 0 40 CCAB CC(=O)NCCNS(=O)(=O)c1ccc(F)c(F)c1 16085133 UYCLPJDVXRFLBB-UHFFFAOYSA-N 278.280 0.379 0 40 CCAB N=c1sccn1CC(=O)NC(=O)NCc1ccco1 7780418 DDYCSWRKWMECDU-UHFFFAOYSA-N 280.309 0.648 0 40 CCAB O=C(O)Cn1c(O)nc2sc3c(c2c1=O)CCC3 8769649 JSUAJKOGYPHYME-UHFFFAOYSA-N 266.278 0.737 0 40 CCAB C[C@@H](C[S@@](C)=O)N(C)Cc1cc(=O)n2ccsc2n1 97109129 IIIIQEFQIJMOSN-UGZDLDLSSA-N 299.421 0.955 0 40 CCAB CCS(=O)(=O)NCCN[C@@H](C)[C@H]1CCCO1 97108735 VDTRFPUJQLGLGA-VHSXEESVSA-N 250.364 0.083 0 40 CCAB COCCn1cnc2c(c1=O)OCCN(CC1CCC1)C2 306124461 BQINBMJNAMWZSN-UHFFFAOYSA-N 293.367 0.884 0 40 CCAB Cc1cc(N2CCc3nn(C)c(=O)cc3C2)nc(N)n1 72302209 NGVDHPNSSYIBAS-UHFFFAOYSA-N 272.312 0.024 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)Cc1cccc(F)c1 88375713 RELFIFAVLOSCRT-LLVKDONJSA-N 267.256 0.680 0 40 CCAB CC(=O)N[C@H]1CCCN([C@H](C(N)=O)c2ccc(F)cc2)C1 95952525 ZEAJEMZCYHCQEC-KBPBESRZSA-N 293.342 0.953 0 40 CCAB CN1CCN(C(=O)CN[C@H](CCO)C2CCCCC2)CC1 183724056 ZMTKPZRVGRAAGE-OAHLLOKOSA-N 297.443 0.681 0 40 CCAB Cn1ccnc1CN1CC[C@H](c2cc(CCO)[nH]n2)C1 72385843 ZGALHFABDPZBGC-NSHDSACASA-N 275.356 0.668 0 40 CCAB C[C@H](N)C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1 79391177 XLSZZKBUIAYNFS-IUCAKERBSA-N 257.334 0.459 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(CN)CO 218083614 OMANGMOCHFDKMK-HZSPNIEDSA-N 299.392 0.533 0 40 CCAB CCN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2 35590249 USVIJARSTRSFMJ-GFCCVEGCSA-N 273.292 0.862 0 40 CCAB NC(=O)CNC(=O)c1coc(NC(=O)c2cccs2)n1 62023075 ZPYQWUHFEUCEKU-UHFFFAOYSA-N 294.292 0.204 0 40 CCAB O=C1[C@@H](N2CCNCC2)CCN1Cc1ccccc1 72210120 RJJAIQLWARJBJM-AWEZNQCLSA-N 259.353 0.693 0 40 CCAB C[C@@H](C(=O)O)N(C)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 54051844 TUBXOFUTRLEVFG-VHSXEESVSA-N 282.340 0.709 0 40 CCAB CN1CCN(c2ncc(NC(=O)[C@H]3CCCO3)cn2)CC1 224253614 HQBJQCPVHFTHFV-GFCCVEGCSA-N 291.355 0.346 0 40 CCAB C[C@@H](NC(=O)COc1ccccc1)C(=O)NCCN(C)C 47653731 UIXQTRFMIAXZEG-GFCCVEGCSA-N 293.367 0.248 0 40 CCAB CCS(=O)(=O)[C@@H](CO)C(=O)c1cccc(C)c1 96518818 WVSXHUSQBAGTTF-NSHDSACASA-N 256.323 0.973 0 40 CCAB C[C@H]1C[C@@H]1C(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1 96070870 YFCQZUITHJFBGD-UWVGGRQHSA-N 272.370 0.136 0 40 CCAB Cn1c(=O)n([C@H]2CCNC2)c(=O)c2sccc21 96516028 CYYUGCNYWRSJKB-ZETCQYMHSA-N 251.311 0.296 0 40 CCAB COC(=O)c1cc(OCc2nnnn2C)cs1 96511058 KVJMLMJJUSOSBX-UHFFFAOYSA-N 254.271 0.637 0 40 CCAB CC(C)N1CCc2ncn(C)c2[C@H]1C(=O)N1CCOCC1 96147151 LBTUICDOCMSANM-AWEZNQCLSA-N 292.383 0.587 0 40 CCAB CCN(C)C(=O)c1nccnc1C[C@@H]1CCN(C(C)=O)C1 257327573 XBWOMEKOOUZJDH-LBPRGKRZSA-N 290.367 0.979 0 40 CCAB CCOCC(=O)N1CCOC[C@H]1c1cc(O)nc(C)n1 257218103 DBXCTUNMAVIQNU-NSHDSACASA-N 281.312 0.427 0 40 CCAB CC(=O)N1C[C@@H]2COCCN2C2(CN(CC(C)C)C2)C1 604381987 XWJJLRKTWBWUDS-CQSZACIVSA-N 281.400 0.260 0 40 CCAB biogenic,in-vitro Cc1nc(CC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cs1 257250146 JLFMQHJCPZDKKU-GHMZBOCLSA-N 269.370 0.127 0 40 CCAB O=C(c1cncc(F)c1)N1CC(Nc2ncccn2)C1 253473792 YLCAMEJVOQQJPZ-UHFFFAOYSA-N 273.271 0.947 0 40 CCAB CN1CC(=O)N(C[C@@H](O)c2ccc(F)cc2F)C1=O 48545286 OSTPTNROPHOVKY-SNVBAGLBSA-N 270.235 0.892 0 40 CCAB COc1ccccc1N(C)CCC(=O)NC(N)=O 48581188 YKBCTDLGRVHGCC-UHFFFAOYSA-N 251.286 0.716 0 40 CCAB Cn1cccc(C(=O)NCC2(O)CCCC2)c1=O 49522210 ZFPXDLMPLKZLEM-UHFFFAOYSA-N 250.298 0.420 0 40 CCAB C[C@@H](C(=O)N(C)Cc1ccccc1)N1CCNC(=O)C1 57318479 OKYOUZQNWLGYHD-LBPRGKRZSA-N 275.352 0.465 0 40 CCAB CC(C)S(=O)(=O)Nc1cnn([C@H]2CCOC2)c1 96123271 MJNNARNCOCZVAQ-JTQLQIEISA-N 259.331 0.995 0 40 CCAB O=C1CN(CC(=O)N2CCCc3ccccc32)CCN1 57383660 WLSCUMLQZZHAEQ-UHFFFAOYSA-N 273.336 0.398 0 40 CCAB CC(C)CCN1C[C@@H]2OCCS(=O)(=O)N(C)[C@@H]2C1 1534640211 UCIZVCCXGMXMNO-NEPJUHHUSA-N 276.402 0.377 0 40 CCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)N1CCCC1 14406779 OKEOKCUEZCRMNF-UHFFFAOYSA-N 276.292 0.654 0 40 CCAB O=NN(N=O)c1ccc(N(CC(=O)O)CC(=O)O)cc1 205483290 KCAHIVDGUGEZJN-UHFFFAOYSA-N 282.212 0.831 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@H](Oc2cccnn2)C1 225457791 RRAXWFLGSLAMDJ-LBPRGKRZSA-N 292.339 0.772 0 40 CCAB CCS(=O)(=O)C1CN(C(=O)c2c(C)nn(C)c2C)C1 225747393 DIKJLQSJEIMOAM-UHFFFAOYSA-N 285.369 0.296 0 40 CCAB CNC(=O)C(=O)NC[C@H](OC)c1ccc(Cl)s1 225707884 ZIPZWKPFNYSWBL-LURJTMIESA-N 276.745 0.951 0 40 CCAB CC(=O)N[C@]1(C(F)(F)F)NC(c2ccccc2)=NC1=O 4452609 JBSAJMNCWWFAEC-NSHDSACASA-N 285.225 0.958 0 40 CCAB COC(=O)C1=CCN(S(=O)(=O)c2ccc(F)cc2)C1 19592462 SVLHEZKXSPTAHL-UHFFFAOYSA-N 285.296 0.929 0 40 CCAB Cn1ccc(CN2C[C@H]3CCC[C@]3(CO)C2)cc1=O 1888843668 QAYDEOVHAJTEJL-UKRRQHHQSA-N 262.353 0.980 0 40 CCAB Cc1cc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)on1 1889099053 GLRUTPSFDSAKIL-CYBMUJFWSA-N 279.340 0.806 0 40 CCAB COC(=O)c1cc(C(=O)NCc2ccco2)n(C)n1 2781902 RIMOGTPFDJYBSD-UHFFFAOYSA-N 263.253 0.730 0 40 CCAB COCC[C@](C)(O)CNC(=O)C(=O)NCc1ccccc1 1565523158 GYSWUPBHSSJXFV-HNNXBMFYSA-N 294.351 0.207 0 40 CCAB COCCC(=O)N[C@@H]1CCc2onc(CN(C)C)c2C1 2055730233 OKXGPVRMTXOMOZ-SNVBAGLBSA-N 281.356 0.746 0 40 CCAB Cn1cc(C(=O)NCCn2cc(-c3ccco3)cn2)nn1 575615472 OWPBUUXTTOATEX-UHFFFAOYSA-N 286.295 0.702 0 40 CCAB O=C(c1ccc[n+]([O-])c1)N1CC[C@H](Oc2ncccn2)C1 575609971 DDWHHFXWUDKGCZ-LBPRGKRZSA-N 286.291 0.404 0 40 CCAB CN(C(=O)c1cccn(C)c1=O)[C@H]1COC[C@H]1F 585297558 GOXCCKKIJNXSSV-ZJUUUORDSA-N 254.261 0.194 0 40 CCAB CN1C[C@H](NC(=O)COCc2ccccc2)CCC1=O 20137694 PSTWXGNGMFRKBX-CYBMUJFWSA-N 276.336 0.940 0 40 CCAB COCCNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)C1CC1 100752718 LZPZIWWSCOLPFY-SRVKXCTJSA-N 266.341 0.539 0 40 CCAB C[C@@H](C(=O)N(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382467 BQJXSXGXWAWTIJ-UHFZAUJKSA-N 276.336 0.660 0 40 CCAB CCc1ccc(C(=O)NCCCNS(C)(=O)=O)o1 32824751 AMCBJWQMOBXJON-UHFFFAOYSA-N 274.342 0.511 0 40 CCAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)N(C)CC(=O)NC(C)(C)C 32914257 GUQFEANDGHQLGB-GHMZBOCLSA-N 297.399 0.522 0 40 CCAB Cc1ccc(OCC(=O)Nc2nnn(C)n2)c(C)c1 558098 CPIQOFHCTLKRBI-UHFFFAOYSA-N 261.285 0.844 0 40 CCAB CCn1ncc(NC(=O)c2c(Cl)cnn2C)c1C(N)=O 2780562 IZHIWNHNCVMGLS-UHFFFAOYSA-N 296.718 0.641 0 40 CCAB CN1C(=O)C(C(=O)C[C@@H]2C=CCC2)C(=O)N(C)C1=O 103483275 OJSFPZZKOLHTKC-MRVPVSSYSA-N 264.281 0.578 0 40 CCAB O=CN[C@H](CSC(=O)c1ccccc1)C(=O)O 1873067 ZOTNEWSIPJZVQP-SECBINFHSA-N 253.279 0.759 0 40 CCAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2o1 2353706 WQLKRETXZLXHRI-MRVPVSSYSA-N 298.320 0.578 0 40 CCAB COC(=O)C1(C(=O)OC)Cc2cccc(OC)c2C(=O)O1 3847784 WUZXBCDWEDGMBG-UHFFFAOYSA-N 294.259 0.493 0 40 CCAB O=S1(=O)CC[C@@H](O[C@@H](O)C(Cl)(Cl)Cl)C1 1061995 KMYVMMWCYWUEPZ-RFZPGFLSSA-N 283.560 0.879 0 40 CCAB C[C@H]1CN(C(=O)CN(C)c2cnccn2)C[C@@H](C)O1 48073053 WJSHSJLZLGGHBE-PHIMTYICSA-N 264.329 0.549 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNC(=O)[C@H](C)n2cncn2)C1 106625076 SVJLQVMVEHPQSJ-XQQFMLRXSA-N 279.388 0.933 0 40 CCAB COC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 1708435 PHMBNDDHIBIDRQ-SNVBAGLBSA-N 281.264 0.929 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]1O2 107263001 XFUOLMCJYRZJLB-RWMBFGLXSA-N 261.325 0.417 0 40 CCAB CC(=O)N1CCN(CCNC(=O)Nc2ccccn2)CC1 48356684 VYPRTWDAIAUWJK-UHFFFAOYSA-N 291.355 0.367 0 40 CCAB CC(C)NC(=O)CN(C)[C@@H](C)C(=O)Nc1ncccn1 84620460 SHIGFUDVUGILFI-JTQLQIEISA-N 279.344 0.260 0 40 CCAB c1[nH]nnc1CN1CCOC[C@@]2(CCCNC2)C1 306144979 ZTWQWORHSVWBLU-GFCCVEGCSA-N 251.334 0.007 0 40 CCAB CNC(=O)C1CCN(C(=O)NCc2ccccn2)CC1 65563866 BKXXCWSIUHRXFN-UHFFFAOYSA-N 276.340 0.749 0 40 CCAB COc1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 72265047 POLJUTLPNNWEQW-UHFFFAOYSA-N 279.339 0.421 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@@H](c2ccccc2)N1 4854632 GYFKZFIMZIHUEL-GFCCVEGCSA-N 273.292 0.129 0 40 CCAB COc1ccnc(N2CCN(c3ncccn3)CC2)n1 15112465 VXNSKRBBGIFBPE-UHFFFAOYSA-N 272.312 0.602 0 40 CCAB CCN1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 96299565 QKIYMDNBGNAZDY-PCUBFUGWSA-N 299.330 0.447 0 40 CCAB CCOC(=O)CSCC(=O)NC(=O)c1cccn1C 7778620 HUSRYCPLXKHSLA-UHFFFAOYSA-N 284.337 0.578 0 40 CCAB Cc1cc(N[C@H]2CCN(C)C2=O)c(C(N)=O)cc1F 81159319 QBLZEFAGUVPTQE-JTQLQIEISA-N 265.288 0.876 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)c2ccc3[nH]nnc3c2)CCO1 91293442 ROFRTUXMPBXHGX-VIFPVBQESA-N 290.279 0.274 0 40 CCAB O=C(NCc1ccc(-n2cncn2)nc1)c1cc[nH]n1 69325009 DFWSDSRZWULWJM-UHFFFAOYSA-N 269.268 0.315 0 40 CCAB CCc1ncc2c(n1)CN(C[C@H](O)Cn1cccn1)CC2 71880348 UQRRZIOGBVSKQK-ZDUSSCGKSA-N 287.367 0.655 0 40 CCAB COCCN(C)C[C@H]1CCCN1C(=O)[C@@H]1CCOC1 69809604 BMKDKNSNUJMASS-CHWSQXEVSA-N 270.373 0.592 0 40 CCAB COCCN1CCN(CCCN2CCCC2=O)CC1 69967348 KKUOMXNXDUGKMA-UHFFFAOYSA-N 269.389 0.263 0 40 CCAB CCCCS(=O)(=O)NC[C@@H](O)CN1CCC(C)CC1 71916236 DIUUODNERDENFN-CYBMUJFWSA-N 292.445 0.799 0 40 CCAB CCCCNC(=O)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 75106748 LRVPFERDGDSLBZ-CQSZACIVSA-N 296.371 0.806 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1c1cc(C)ncn1 72361513 PEBAYHIEHDPCNW-GFCCVEGCSA-N 277.372 0.430 0 40 CCAB O=C(c1cncnc1)N1CCOC[C@H](Cc2cnccn2)C1 72385462 MJBFFMSMPJBVSF-GFCCVEGCSA-N 299.334 0.598 0 40 CCAB O=c1[nH]c2ccccc2n1[C@H]1CCS(=O)(=O)C1 41322043 MQBADISJZHERPX-QMMMGPOBSA-N 252.295 0.689 0 40 CCAB CNCC1CCN(S(=O)(=O)c2ccccn2)CC1 195555225 UPRCQHKGDABSMJ-UHFFFAOYSA-N 269.370 0.702 0 40 CCAB C[C@@H]1CCCN(C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)C1 225829302 MUDIFKFPMJRUPI-LVEVGFFFSA-N 265.309 0.899 0 40 CCAB Cc1cc2c(N)nc(=O)n(CCN3CCOCC3)c2s1 40267079 JPPFAJQQCJCXPL-UHFFFAOYSA-N 294.380 0.681 0 40 CCAB C[C@@H](NC(=O)[C@@H]1COCCN1)c1ccc2c(c1)CC(=O)N2 237365644 UMKGWZOEPVCPNI-RNCFNFMXSA-N 289.335 0.347 0 40 CCAB COCCN1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1 96054477 XQGQTHVPTCXGCX-NEPJUHHUSA-N 264.329 0.012 0 40 CCAB O=C(NC[C@H](O)c1ccc(F)cc1)[C@H]1CCCN1 95097975 QQZBAEQWKFAMRF-NEPJUHHUSA-N 252.289 0.727 0 40 CCAB Cc1noc(C)c1CN1C[C@@]2(CCN(CCO)C2)CC1=O 96077969 XUSRUVNHZHJHCE-HNNXBMFYSA-N 293.367 0.708 0 40 CCAB CNC(=O)Cc1noc(CCn2c(C)c(C)sc2=O)n1 96469460 SXUUPTQSWPUSLA-UHFFFAOYSA-N 296.352 0.441 0 40 CCAB C[C@](O)(C(=O)N[C@@H]1CCN(CC(F)F)C1)C1CC1 333097116 BXBMRWJIHFIKOT-BXKDBHETSA-N 262.300 0.603 0 40 CCAB CO[C@@]1(C)C[C@@H](NC(=O)c2nccnc2N)C1(C)C 96443854 FSAROGIZVCPPRH-OQPBUACISA-N 264.329 0.992 0 40 CCAB O=C(NCCc1ccccn1)C(=O)NCc1ccco1 339315260 MHBWDGCUPDMQRX-UHFFFAOYSA-N 273.292 0.650 0 40 CCAB Cc1nc2sccn2c1CN1C[C@@H]2NC(=O)CO[C@H]2C1 257335890 YMHWAFIFOXBCFU-ONGXEEELSA-N 292.364 0.403 0 40 CCAB CC(C)c1cc(C(=O)NC2(C(N)=O)CCOCC2)no1 372361881 TUPBHDJSRKADNQ-UHFFFAOYSA-N 281.312 0.562 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(c2cnccn2)C1 585277419 WGRIPRNCGXMTEZ-ZDUSSCGKSA-N 264.329 0.334 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1 35176198 MQUXTLXLGWJAQZ-JTQLQIEISA-N 295.339 0.396 0 40 CCAB Cn1ncc(N2CCC[C@H](CN)C2)c(Cl)c1=O 159219632 POMMZGCNPILOPY-MRVPVSSYSA-N 256.737 0.609 0 40 CCAB COCCOc1cc(C(=O)N2CC(C(=O)OC)C2)ccn1 390825816 FSVQRIZYCUURPO-UHFFFAOYSA-N 294.307 0.352 0 40 CCAB O=C(O)CCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1 101950078 FOHSNFBJZWGBMS-KHUVANEUSA-N 253.254 0.014 0 40 CCAB NC(=O)C1CCN([C@H]2COC3(CCNCC3)C2)CC1 6747687 JTJYFEXZHHMANN-GFCCVEGCSA-N 267.373 0.095 0 40 CCAB Cc1cc(-c2noc(CNC(=O)c3cnc[nH]3)n2)no1 238953670 XLWOFFCOSHMWBX-UHFFFAOYSA-N 274.240 0.686 0 40 CCAB O=c1c(=Cc2c[nH]c3ccccc23)sc2n1CCN=2 263632614 XOLQVFIILFDGHF-UHFFFAOYSA-N 269.329 0.853 0 40 CCAB Cc1cccc(NC(=O)Cn2cnc3c(nnn3C)c2=O)c1 12443916 VGFJUNIDCVVZBS-UHFFFAOYSA-N 298.306 0.472 0 40 CCAB CC(=O)NCC(=O)N1CC[C@H](Oc2cc(C)nc(C)n2)C1 606440798 CWZGZSQYVGKXKX-LBPRGKRZSA-N 292.339 0.209 0 40 CCAB CONC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 30892113 YAPXGODNNMSCRA-NSHDSACASA-N 298.364 0.765 0 40 CCAB CN(C)c1cc(CNC(=O)c2cnn(C)c2)ccn1 40512564 MRBSZLLQDXNEEK-UHFFFAOYSA-N 259.313 0.811 0 40 CCAB NC12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2 102997695 MNHATYKLHPXJQR-XLNMBENBSA-N 270.126 0.326 0 40 CCAB CCC12CN3CCN(CC(C3)[C@H]1NC(=S)NC)C2 22032094 JESVEOCLHXHPKI-QWKFWESOSA-N 268.430 0.106 0 40 CCAB CC(C)(C)OC(=O)N1CCC(S(=O)(=O)CCO)CC1 1857794472 JAVACNWRNMRKNM-UHFFFAOYSA-N 293.385 0.793 0 40 CCAB O=C(O)C[C@@H]1C(=O)OCN1C(=O)OCc1ccccc1 57087 XGNNOKSIFRVHHA-SNVBAGLBSA-N 279.248 0.983 0 40 CCAB Cc1nnnn1-c1cccc(NC(=O)c2ccc[n+]([O-])c2)c1 42077073 YKOXMPAGZRCXQD-UHFFFAOYSA-N 296.290 0.856 0 40 CCAB NC(=O)c1ccsc1NC(=O)CSc1n[nH]c(N)n1 3406017 BTIJUKVVWLYUDW-UHFFFAOYSA-N 298.353 0.278 0 40 CCAB Cn1ncc2c(N3CCCCC3)nc(NCCO)nc21 7450041 MJRMPLRTVKLXDF-UHFFFAOYSA-N 276.344 0.758 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)CCc2ccco2)n1 10971997 JITZJWHLCUFWOT-UHFFFAOYSA-N 291.311 0.789 0 40 CCAB COCCN1CCN(c2ncnc3c2cnn3C)CC1 24245246 FRSJCFOTVVDGMD-UHFFFAOYSA-N 276.344 0.132 0 40 CCAB CNc1cnn(CC(C)=O)c(=O)c1Br 1386880 XPXCYYRQZXIVHY-UHFFFAOYSA-N 260.091 0.637 0 40 CCAB CC(=O)Nc1ccc(CNC(=O)[C@H](C)NC(C)=O)cc1 24977596 KETQSRDKVKXNKM-VIFPVBQESA-N 277.324 0.786 0 40 CCAB CC[C@@H](C)NC(=O)COc1ccccc1P(=O)(O)O 9052892 YHYOPFOYWPHYOP-SECBINFHSA-N 287.252 0.783 0 40 CCAB Cc1cnc(C(=O)N[C@@]2(C(=O)O)CCSC2)cn1 43503476 NECDTHXESVZUSO-NSHDSACASA-N 267.310 0.475 0 40 CCAB CC(C)NC(=O)[C@H](Cc1ccccc1)n1cnnn1 25462283 PYOURVMLGNXRQJ-LBPRGKRZSA-N 259.313 0.982 0 40 CCAB CC1CCN(C(=O)NCCNC(=O)c2ccn[nH]2)CC1 96500176 DLBQUFGAIRGWFZ-UHFFFAOYSA-N 279.344 0.581 0 40 CCAB O=C(O)CN1C(=O)N[C@@H](c2ccc(F)cc2)C1=O 57842100 XCLQQWAGENISQI-VIFPVBQESA-N 252.201 0.503 0 40 CCAB O=C(c1cccc[n+]1[O-])N(CCO)Cc1ccccc1 58094105 VJUYYOISMHTVCX-UHFFFAOYSA-N 272.304 0.955 0 40 CCAB COc1cccc(CNC(=O)[C@H](C)NC(C)=O)c1 27459172 ZIMHCCOQKZADPH-VIFPVBQESA-N 250.298 0.836 0 40 CCAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCOCC1)OC2=O 100642347 GLDCHMIAEARYRD-KBPBESRZSA-N 267.325 0.967 0 40 CCAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N)C1=O 3342811 NPWVNEADTSTZDK-NSHDSACASA-N 271.223 0.929 0 40 CCAB C[C@@H](NC(=O)c1cnn(C)c1)c1nnc2ccccn12 48374331 KBNLVLSWZAFQNN-SECBINFHSA-N 270.296 0.954 0 40 CCAB C[C@@H](Oc1cccc(N)c1)C(=O)N1CCOCC1 20388454 KAMGXDMUOVITKV-SNVBAGLBSA-N 250.298 0.895 0 40 CCAB CN(CCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C1CC1 63117843 YPNXCQVGKKZMHI-LBPRGKRZSA-N 293.411 0.988 0 40 CCAB C[C@H]1CN(C(=O)c2cccnc2N2CCOCC2)CCO1 39551049 SBZJRCYLEXBHFJ-LBPRGKRZSA-N 291.351 0.779 0 40 CCAB Cc1cnc(C(=O)N(C)Cc2nnc3n2CCC3)cn1 65393169 KRUROVIPSHGFQF-UHFFFAOYSA-N 272.312 0.595 0 40 CCAB Cc1cc(C)cc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)c1 65592692 YCJFMZAMNAEQSC-LBPRGKRZSA-N 292.335 0.937 0 40 CCAB CCO[C@H](C)C(=O)NS(=O)(=O)c1cccnc1 69573404 ASWQTXZMSFOLFG-MRVPVSSYSA-N 258.299 0.312 0 40 CCAB CCS(=O)(=O)c1ccc(C(=O)N2CC(OC)C2)cc1 69738010 XXRKMVJQSQORCB-UHFFFAOYSA-N 283.349 0.951 0 40 CCAB CC[C@@H]1CN(c2ccc3nnnn3n2)CCN1CCOC 69738920 KMOIKVOAFCUXLD-LLVKDONJSA-N 291.359 0.066 0 40 CCAB COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(=O)n(C)c1 84456859 YWFMVLLJINRGAL-LLVKDONJSA-N 280.324 0.703 0 40 CCAB CS(=O)(=O)NCCCN1CCC[C@H](c2ccn[nH]2)C1 72273110 DJFPHLPHDIZDCG-NSHDSACASA-N 286.401 0.528 0 40 CCAB CO[C@H](C(=O)N[C@@H]1CCN(C)C1=O)c1ccccc1 72291580 LHZUPQRPGIRMOJ-NEPJUHHUSA-N 262.309 0.721 0 40 CCAB CCCC(=O)NCC(=O)NCCc1ccccc1O 95369417 GJQPEOCTZODIOL-UHFFFAOYSA-N 264.325 0.967 0 40 CCAB CN1CC[C@H](C(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)C1 75603856 ZEABNPCPMFQIIB-KBPBESRZSA-N 297.443 0.489 0 40 CCAB O[C@H]1CCCC[C@H]1NCCN[C@H]1CCCC[C@H]1O 22584140 ZVJVIJLBSOROFT-LVEBTZEWSA-N 256.390 0.773 0 40 CCAB CNc1ncc(CN[C@H](CCSC)C(=O)O)cn1 62717510 TXJHVEHGHKDSLB-SECBINFHSA-N 270.358 0.814 0 40 CCAB O=C(O)[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1 34487519 PXVPQILKAQMLKV-WDEREUQCSA-N 265.265 0.843 0 40 CCAB COc1nccnc1CN(C(=O)[C@@H](N)C(C)C)C1CC1 79435764 OYNIFQNFBIECSR-LBPRGKRZSA-N 278.356 0.960 0 40 CCAB CCN(C(C)=O)[C@H]1CCCC[C@H]1NC(=O)[C@H](C)N 79417671 XBWNRCVUZNTKHI-WCQGTBRESA-N 255.362 0.629 0 40 CCAB Cc1nonc1CC(=O)N(C)CCN1CCCCC1 72398010 YMYHXOCVLMTXJD-UHFFFAOYSA-N 266.345 0.865 0 40 CCAB COc1ccccc1OCc1cn(CC(=O)O)nn1 218819973 TZFXXDNOKITFCJ-UHFFFAOYSA-N 263.253 0.950 0 40 CCAB COc1ccccc1[C@H]1CN(CCO)CCN1C 72366574 VZAUDEDPWRTWOU-CYBMUJFWSA-N 250.342 0.976 0 40 CCAB CCCNC(=O)Cn1nc(-c2ccc(C)o2)cc(N)c1=O 72398325 YXVSUXLBGULVKK-UHFFFAOYSA-N 290.323 0.920 0 40 CCAB COCCNC(=O)[C@@]1(C)Oc2ccc(C)cc2NC1=O 40808669 HGSYSMILTAVKOS-CQSZACIVSA-N 278.308 0.847 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(Cc3nccs3)C[C@H]2O1 96058217 QFZGFYVRBBGICA-HBNTYKKESA-N 281.381 0.869 0 40 CCAB O=C1COC2(CCN(C(=O)c3ccncc3)CC2)CN1 96062129 TVJFZRDQSABEJT-UHFFFAOYSA-N 275.308 0.203 0 40 CCAB CN(C)C(=O)N1CCC2(CCCN2S(C)(=O)=O)CC1 96049361 RPVKKDXTXOIQBX-UHFFFAOYSA-N 289.401 0.558 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CO2)cc1 95096862 YOQNQNWABHQPBA-SNVBAGLBSA-N 270.310 0.322 0 40 CCAB Cc1noc(C)c1CN1C[C@@H]2COC[C@]2(C(=O)N(C)C)C1 96205828 QWUNLYAANXTSCZ-IUODEOHRSA-N 293.367 0.828 0 40 CCAB Cc1nccc([C@H]2CN(C(=O)c3ccnn3C)CCO2)n1 257329328 XJLBTMTWCQDLGH-CYBMUJFWSA-N 287.323 0.732 0 40 CCAB O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1cccc(Cl)c1 257255005 KFSFVYRHWVWNKO-GMTAPVOTSA-N 255.701 0.954 0 40 CCAB O=C(c1ncccn1)N1CCOC[C@@H]1CCc1cnccn1 257228202 FSUHEQBXSUNKBK-ZDUSSCGKSA-N 299.334 0.740 0 40 CCAB COC[C@]1(C)NC(=O)N(C[C@H](O)c2ccccc2F)C1=O 69415213 RHDCJWDIJJPWKI-FZMZJTMJSA-N 296.298 0.816 0 40 CCAB COc1ncccc1C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257339847 ZDMJMTVUSGEECX-IJLUTSLNSA-N 280.324 0.484 0 40 CCAB O=C(Cn1ncc2ccccc2c1=O)N1CCSCC1 40542177 RQTWMJVQGZUGNO-UHFFFAOYSA-N 289.360 0.972 0 40 CCAB CCOCCN1C(=O)c2ccccc2S1(=O)=O 7421292 DQYJFPWDQOHAIT-UHFFFAOYSA-N 255.295 0.868 0 40 CCAB CO[C@]12NC(=O)NC(=O)[C@]1(c1ccccc1)C[C@@H](C)O2 5759762 PPQCSVAORPBWNF-OWYVNGRQSA-N 276.292 0.873 0 40 CCAB COc1cc(C=NNc2nnn[nH]2)cc([N+](=O)[O-])c1OC 16195300 QMXKTRCHIQWISE-UHFFFAOYSA-N 293.243 0.571 0 40 CCAB CN(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 17040306 KSAUAMZGQWQPHW-UHFFFAOYSA-N 260.345 0.938 0 40 CCAB O=S(=O)(C1CC1)N1CC[C@H](Oc2ncccn2)C1 575604837 BXLXIILRUOATGU-VIFPVBQESA-N 269.326 0.422 0 40 CCAB Cc1cc(N2CC[C@](F)(C(N)=O)C2)n2nccc2n1 1888842721 CHAOBRHTBCRLIV-GFCCVEGCSA-N 263.276 0.441 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncnc4sccc34)C[C@H]2C1=O 1888842871 UFMUUUFKIRDGDP-RKDXNWHRSA-N 288.332 0.742 0 40 CCAB Cc1nnc2c(N3CC(Cn4ccnc4)C3)nccn12 1888881863 UNTFYDBNGCPVLU-UHFFFAOYSA-N 269.312 0.766 0 40 CCAB CN(C)c1ccc(CCC(=O)N2CCNC(=O)C2)cc1 23420626 NAAKCAYKXFRHLV-UHFFFAOYSA-N 275.352 0.644 0 40 CCAB O=C(O)C12C3C4C1C1C2C3C41I 1626437 UQMHINRLKQGLQV-UHFFFAOYSA-N 274.057 0.996 0 40 CCAB CCN1C(=O)CO[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@H]21 1565546694 DGKBLMDMVQGCPV-CHWSQXEVSA-N 291.351 0.405 0 40 CCAB CN(C)c1ncnc2c1CCN(C(=O)c1cc[nH]n1)CC2 1565542613 FLQDRLOHDXPNML-UHFFFAOYSA-N 286.339 0.507 0 40 CCAB O=C1C[C@H](c2ccc(S(=O)(=O)NC3CC3)cc2)CN1 111069 ATJQHDIOQXTGCP-JTQLQIEISA-N 280.349 0.731 0 40 CCAB aggregator O=c1[nH]c(N2CCOCC2)nc2ncc3c(c12)CCC3 22606966 CLYMNAXDQCKBLM-UHFFFAOYSA-N 272.308 0.643 0 40 CCAB O=C(NC[C@@H](O)Cn1ccccc1=O)c1ccsc1 206888519 SZVGFXQRXITCBJ-LLVKDONJSA-N 278.333 0.701 0 40 CCAB O=C(Nc1nc[nH]n1)c1ccc2c(c1)C(=O)N(C1CC1)C2=O 20716300 OUMQKHUGMUKUIF-UHFFFAOYSA-N 297.274 0.815 0 40 CCAB COCCCNc1c(NCCn2ccc(C)n2)c(=O)c1=O 101667713 BRZGKLLPNWVKAR-UHFFFAOYSA-N 292.339 0.348 0 40 CCAB Cc1csc(CCNC(=O)c2ccc(=O)n(C)n2)n1 32818180 NYPDELGGTIJVKE-UHFFFAOYSA-N 278.337 0.518 0 40 CCAB CCc1nnsc1C(=O)NCC(=O)NCc1ccco1 32821052 MTEGMLTWLNLOCA-UHFFFAOYSA-N 294.336 0.740 0 40 CCAB O=C(N[C@@H]1CCN2CCCC[C@@H]12)[C@@H]1CCS(=O)(=O)C1 46996473 ZTDOFYWIYYORKQ-UTUOFQBUSA-N 286.397 0.164 0 40 CCAB Nc1cc(O)nc(SCC(=O)Nc2nncs2)n1 12391034 HWBXDDUOZCMVKQ-UHFFFAOYSA-N 284.326 0.347 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)N2CCC[C@@H](C(=O)O)C2)C1 37436285 OYSXYGNSAZSMIX-NWDGAFQWSA-N 282.340 0.568 0 40 CCAB C[C@H]1CN(CC(=O)N2CCC3(CC2)OCCO3)C[C@@H](C)O1 79797126 KEZBYQCDVURPKH-BETUJISGSA-N 298.383 0.461 0 40 CCAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1nnc[nH]1 103839030 ZJVWZUQRNSKYLT-IUCAKERBSA-N 291.311 0.309 0 40 CCAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCNC[C@@H]2C)C1 54371571 FMGZGNDUDRZCCT-TUAOUCFPSA-N 275.418 0.503 0 40 CCAB C[C@@H](NC(=O)CS(C)(=O)=O)[C@H]1C[C@H]2CC[C@H]1C2 107312477 CCXHPUQZXWWFDO-VPOLOUISSA-N 259.371 0.972 0 40 CCAB COc1ccc(S(=O)(=O)CC(=O)N2CCC2)cc1 57875702 ORDLRYXFJPQJRM-UHFFFAOYSA-N 269.322 0.701 0 40 CCAB Cc1cc(N2CCC[C@H](C(N)=O)C2)n2ncnc2n1 48249723 WMEKFFAZWQEJIY-VIFPVBQESA-N 260.301 0.134 0 40 CCAB CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@]3(CN)OC[C@H]2O1 103218278 VLUAPWWRTMJKAJ-JDVQERKKSA-N 259.302 0.343 0 40 CCAB O=C(O)[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 2500165 YRSNOLUKWDNPHT-SECBINFHSA-N 270.310 0.567 0 40 CCAB C[C@@H](CNC(=O)N(C)Cc1cnn(C)c1)N1CCOCC1 46264777 AGWDVLDDFMZBLH-LBPRGKRZSA-N 295.387 0.282 0 40 CCAB COCCn1nc(C(=O)Nc2ncc(C)s2)ccc1=O 29775676 QIEBVFLORHUHCZ-UHFFFAOYSA-N 294.336 0.907 0 40 CCAB CC(C)C[C@H]1NC(=O)N(CC(=O)NC(C)(C)C)C1=O 3487440 RBCBTTPKCPKTKX-SECBINFHSA-N 269.345 0.868 0 40 CCAB C[C@H](SCc1nnnn1-c1ccccc1)C(N)=O 48675305 YMCTWJIPHJSPOX-QMMMGPOBSA-N 263.326 0.769 0 40 CCAB COCCNC(=O)NC(=O)CNc1cccc(F)c1 9053750 DVICZGXPIZGVOP-UHFFFAOYSA-N 269.276 0.710 0 40 CCAB O=C1O[C@H](c2c(O)[nH]c(=O)[nH]c2=O)c2ccccc21 6719688 SRKBBFPGFYCRJA-QMMMGPOBSA-N 260.205 0.029 0 40 CCAB COCCN1CCCC[C@@H]1C(=O)N1CCOCC1 66892573 FWMUEALWSRDUNP-GFCCVEGCSA-N 256.346 0.346 0 40 CCAB CC1CCN(C[C@H](O)CNC(=O)NCC(F)(F)F)CC1 67408820 SMYIFVXSWCWXLQ-SNVBAGLBSA-N 297.321 0.941 0 40 CCAB Cc1nnc2n1CCN(Cc1nc3cccnc3[nH]1)C2 69632853 FJBDFGPQGGAYMU-UHFFFAOYSA-N 269.312 0.874 0 40 CCAB COc1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)c(F)c1 69893803 NNGVLODAEOPCSP-LLVKDONJSA-N 296.342 0.973 0 40 CCAB Cc1c[nH]/c(=N/C(=O)CCc2c(C)nc(C)[nH]c2=O)[nH]1 95429555 KETHIZCPKWIFAW-UHFFFAOYSA-N 275.312 0.411 0 40 CCAB Cc1nc([C@@H]2CCCN2CCCS(N)(=O)=O)no1 72273959 PQFXOVXQNRMMAK-VIFPVBQESA-N 274.346 0.194 0 40 CCAB O=C(NC[C@@H]1CCCO1)N[C@@H]1CCN(CC2CC2)C1 72273317 XBGBHORHVBWANZ-OLZOCXBDSA-N 267.373 0.949 0 40 CCAB Cn1cc(CO)c(NC(=O)c2ccc(F)s2)n1 408717914 HSIQUSGVUKENOI-UHFFFAOYSA-N 255.274 1.365 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CN)CN)cc1 218368104 ADRHKYLAWQYATO-CHWSQXEVSA-N 282.409 0.663 0 40 CCAB C[C@H]1C[C@H](C)CN(Cc2c(N)n(C)c(=O)[nH]c2=O)C1 219780110 LJHHJBJMLXLOSN-IUCAKERBSA-N 266.345 0.134 0 40 CCAB COCC(=O)N1CCOC[C@H](Cc2ccncn2)C1 72381060 YMRCOUQMRSPVJU-LLVKDONJSA-N 265.313 0.141 0 40 CCAB CC[C@@H](C(=O)Nc1cnns1)N1CCCC1=O 189578824 KTAGNBRKIJETKW-ZETCQYMHSA-N 254.315 0.878 0 40 CCAB CC(=O)N[C@@H](C(N)=O)c1nnc(-c2ccc(C)cc2)o1 32624373 BUZSFYXHEDONGM-JTQLQIEISA-N 274.280 0.708 0 40 CCAB CN1C(=O)CO[C@H](C(=O)NC2CC2)[C@H]1c1ccccc1 72237953 DPALDAFOHFGGHG-KGLIPLIRSA-N 274.320 0.864 0 40 CCAB O=C(O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1O 45953366 PBQSGWKRTYXIGC-ZCFIWIBFSA-N 265.221 0.528 0 40 CCAB CNS(=O)(=O)CCNC(=O)Cc1ccc(F)cc1 40636360 AXIBIKWERNGCPT-UHFFFAOYSA-N 274.317 0.034 0 40 CCAB O=C1NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 226860525 MCAOXKRCZFVZDT-UHFFFAOYSA-N 294.332 0.745 0 40 CCAB O=C(c1ncccn1)N1CC[C@H](Oc2cccnn2)C1 225416952 OSHNYPAUHKZVPQ-JTQLQIEISA-N 271.280 0.560 0 40 CCAB CN1C[C@@]2(COCCN(Cc3cccs3)C2)OCC1=O 96241186 NODKQKGDMUKCAX-CQSZACIVSA-N 296.392 0.808 0 40 CCAB COC[C@@H](O)CN(C)[C@@H](C)C(=O)N1CCC(C)CC1 96424660 WFRVBHRNIPKIRM-STQMWFEESA-N 272.389 0.573 0 40 CCAB O=C(CO[C@@H]1CCOC2(CNC2)C1)N1CCCC1 247752810 XKITVKHIKRKWNB-LLVKDONJSA-N 254.330 0.146 0 40 CCAB CCO[C@@H]1CSC2(C1)CN(C(=O)CN(C)C)C2 248001643 NSTWMXQFTXQLOQ-JTQLQIEISA-N 258.387 0.671 0 40 CCAB C[C@]1(C(=O)N2CCN(c3ccccc3)CC2)CNCCO1 257309784 UCJHFMYBQVHNLH-MRXNPFEDSA-N 289.379 0.714 0 40 CCAB CNc1cc(C)nc([C@H]2COCCN2C(=O)COC)n1 257258441 KTWFEJUVQHMMSF-SNVBAGLBSA-N 280.328 0.373 0 40 CCAB CCOCC(=O)N1CCOC[C@H]1c1nc(C)c[nH]1 257273785 NIEDLAWDJDPFPU-JTQLQIEISA-N 253.302 0.655 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC(F)(F)CC2)c1 257344287 ZWLGVMWMJXKUQD-UHFFFAOYSA-N 265.285 0.840 0 40 CCAB CC(=O)NCc1cc([C@@H]2CCCN2CC(=O)O)ccn1 257298153 RKKMSHIBJCTAKU-ZDUSSCGKSA-N 277.324 0.939 0 40 CCAB CC(C)(C)OC(=O)[C@@H]1NCc2sc(N)nc2C1=O 265540533 CSCZLOPTKGLSJA-SSDOTTSWSA-N 269.326 0.722 0 40 CCAB CCN(Cc1ccc(C)cc1)[C@H]1CS(=O)(=O)C[C@H]1O 575420079 FJUBMSVJPYFOIP-UONOGXRCSA-N 283.393 0.975 0 40 CCAB CS(=O)(=O)N1CC(C(=O)N2CCc3ccccc32)C1 70817356 MQRFLNLPOIJYRV-UHFFFAOYSA-N 280.349 0.467 0 40 CCAB CCCCO[C@@H](C)C(=O)NCC1(O)CCN(C)CC1 72306583 IRIUVJOAOHLDFR-LBPRGKRZSA-N 272.389 0.765 0 40 CCAB CC(C)OCCCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 44009137 DAXIKUHIJRAAIL-LLVKDONJSA-N 268.357 0.929 0 40 CCAB COCCN1C(=O)C[C@H]2[C@H](CNC(C)=O)[C@@H](C)C[C@H]21 1775964402 PHUJBRVJIRIIHV-FTYKPCCVSA-N 268.357 0.642 0 40 CCAB biogenic,in-vitro CCCCc1noc(Cn2nc(COC)oc2=O)n1 95413956 SITBBUSKLIUWPS-UHFFFAOYSA-N 268.273 0.757 0 40 CCAB CNS(=O)(=O)[C@@H]1CCN(CCSCC(C)C)C1 95976174 UOOLKFDGADNGLX-LLVKDONJSA-N 280.459 0.999 0 40 CCAB Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1 1551732 DCDFLGVJWQIRGH-UHFFFAOYSA-N 256.327 0.651 0 40 CCAB investigational CCOC(=O)C(Sc1ncn[nH]1)C(=O)OCC 5716586 AXWGJFPXEZJZKP-UHFFFAOYSA-N 259.287 0.392 0 40 CCAB CC1(CNC(=O)C[C@]2(C)C(=O)N=C3C=CC=CN32)COC1 19655586 DQSBKSMXTHBSJO-OAHLLOKOSA-N 289.335 0.612 0 40 CCAB Cc1ccccc1CC(=O)N1C[C@H]2C[C@H]1CS2(=O)=O 575607739 OXQOQLAUWNRCLE-QWHCGFSZSA-N 279.361 0.935 0 40 CCAB CCNC(=O)COC(=O)c1cccc(NC(C)=O)c1 3461629 DFZROZDRSCDQEA-UHFFFAOYSA-N 264.281 0.938 0 40 CCAB Cn1cc(C(=O)NC[C@]2(O)CCCc3sccc32)nn1 1889089372 MOZHTTRUHWWAAX-CYBMUJFWSA-N 292.364 0.831 0 40 CCAB O=C(C1CC1)N1CCC(N2C(=O)COC2=O)CC1 240067993 SGQNOHCXUJUQGK-UHFFFAOYSA-N 252.270 0.366 0 40 CCAB O=C(O)CN1CC[C@@H](n2cnc3ccccc32)C1=O 663218466 DSOPEYAMEUCLKC-LLVKDONJSA-N 259.265 0.894 0 40 CCAB COC[C@](C)(CCO)NC(=O)c1ccc(C)n1C 182854317 QKUAXQHPANSXEN-ZDUSSCGKSA-N 254.330 0.851 0 40 CCAB CO[C@H](CNC(=O)CN1C(=O)CCC1=O)c1ccco1 206858170 OOJAFJGSKMWXIS-SNVBAGLBSA-N 280.280 0.232 0 40 CCAB CC(C)n1cc(S(=O)(=O)N2CCOCC2)cn1 72239213 RCSGXQOJKQTBPH-UHFFFAOYSA-N 259.331 0.485 0 40 CCAB CNC(=O)[C@@H](NC(=O)c1cnccn1)c1ccccc1 40555145 KDMQJBUVYVREDP-LBPRGKRZSA-N 270.292 0.694 0 40 CCAB CO[C@H]1CN[C@@H](C(=O)N(C)CCOc2ccccc2)C1 40634513 JFWIAABBFKMHMW-ZIAGYGMSSA-N 278.352 0.901 0 40 CCAB COC(=O)CNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 21351262 RTFKHPYGQMMEPF-VIFPVBQESA-N 268.313 0.067 0 40 CCAB COc1cc(CC(=O)N[C@@H](CO)C(=O)O)ccc1C 37451418 SSFIKLGGKGDSMQ-JTQLQIEISA-N 267.281 0.108 0 40 CCAB CCCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 2496313 BMWFQIXUMMEKTR-UHFFFAOYSA-N 296.348 0.747 0 40 CCAB C[C@H](NC(=O)C(=O)NCCCO)c1ccccc1 2897759 FCBWDPHHIZQWEY-JTQLQIEISA-N 250.298 0.362 0 40 CCAB C[C@H](C(=O)NCCCN1CCOCC1)n1cccn1 42377497 XGRHVMOPTXBCIM-GFCCVEGCSA-N 266.345 0.283 0 40 CCAB O=C(NC[C@@H](C(=O)O)c1ccccc1)[C@@H]1COCCO1 61608923 ZWGWGKZPVCPTQU-NEPJUHHUSA-N 279.292 0.386 0 40 CCAB C[C@@H]1CN2C(=O)[C@]1(c1ccccc1)C(=O)NC2=S 6437914 ACMNNIWXLNGAFV-AMIZOPFISA-N 260.318 0.817 0 40 CCAB C[C@H](C(=O)NCc1ccccc1)[S@@](=O)CCO 97046700 DZKYIPBONJMLGS-BMLIUANNSA-N 255.339 0.432 0 40 CCAB O=S(=O)(c1ccccc1F)N1CCN(CCO)CC1 23409064 GAQIZEQVOFRKGH-UHFFFAOYSA-N 288.344 0.124 0 40 CCAB CC(C)[C@@H](NCC(=O)N1CCNC(=O)C1)c1ccccc1 24241709 HXMLCYRLOVOWMM-MRXNPFEDSA-N 289.379 0.932 0 40 CCAB Cc1cccc(N2CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 102789742 MNTKIVYILPAECR-VXGBXAGGSA-N 280.349 0.097 0 40 CCAB O[C@@]12C[C@@H]([C@@H]3CO[C@@H]1O3)n1c(nc3ccccc31)N2 100953093 QGHPNPRMVWMCGJ-KQXIARHKSA-N 259.265 0.837 0 40 CCAB O=C([C@H]1COCCO1)N1CCC[C@@H]1C1CCNCC1 55298512 YCOIFKMRQVEGBO-CHWSQXEVSA-N 268.357 0.392 0 40 CCAB O=C(NC1CCS(=O)(=O)CC1)c1ncccc1O 37760770 PCULVYAUPXDCAI-UHFFFAOYSA-N 270.310 0.094 0 40 CCAB C[C@H](O)CN1CCN(CCCN2CCCC2=O)C[C@@H]1C 106906614 MVLNRZPUDLRRJF-KBPBESRZSA-N 283.416 0.386 0 40 CCAB CC(C)C(=O)N1CCC(Nc2ccc3nnnn3n2)CC1 26717018 XHWCJPCGYQXUPV-UHFFFAOYSA-N 289.343 0.578 0 40 CCAB C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCC(O)CC1 27536917 OUTSBIHKEOWHHJ-QMMMGPOBSA-N 297.380 0.631 0 40 CCAB Cc1noc(CN2CCN(c3ncccn3)CC2)n1 44895671 KDUXWFKCKFHTLW-UHFFFAOYSA-N 260.301 0.490 0 40 CCAB COCCNC(=O)NCC(=O)c1ccc2c(c1)OCCO2 48333908 AMSUIYNVGJLVEG-UHFFFAOYSA-N 294.307 0.586 0 40 CCAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)O)C1=O 36722454 MBWVLFZMIRITDF-LBPRGKRZSA-N 284.218 0.816 0 40 CCAB CN1CC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 2638893 RLPYIJLRAFBHBL-UHFFFAOYSA-N 287.319 0.465 0 40 CCAB O=C([C@@H]1CCCN1)N1CCN(c2nccs2)CC1 19408346 WCQJTNNTCAJNEC-JTQLQIEISA-N 266.370 0.544 0 40 CCAB Cc1cc(N2CCCCC2)nc(N(CCO)CCO)n1 4006227 UCMNZTGXOTUPNE-UHFFFAOYSA-N 280.372 0.566 0 40 CCAB CN(C)C1(CNC(=O)C(=O)Nc2ccn[nH]2)CCCCC1 49547633 FBGMETPVCMOXNY-UHFFFAOYSA-N 293.371 0.729 0 40 CCAB CNC(=O)[C@@H](C)Sc1nnnn1-c1ccc(OC)cc1 9255304 YHSHMFRQRYOXNU-MRVPVSSYSA-N 293.352 0.898 0 40 CCAB NS(=O)(=O)N1CCCN(Cc2ccccc2)CC1 65457303 NYSLCUKALPQFKT-UHFFFAOYSA-N 269.370 0.398 0 40 CCAB COCCNC(=O)NC(=O)CN(C)Cc1cccs1 14242882 GUYZEMZYWIRPNY-UHFFFAOYSA-N 285.369 0.652 0 40 CCAB O=C(CN1C(=O)[C@H]2CCCN2C1=O)NCc1ccccc1 9336097 NFGSDLNOCIHEDT-GFCCVEGCSA-N 287.319 0.729 0 40 CCAB O[C@H]1C[C@@H]2CCN3Cc4cc5c(cc4[C@@H]([C@@H]1O)[C@@H]23)OCO5 14887529 VJILFEGOWCJNIK-XKRMLVKGSA-N 289.331 0.829 0 40 CCAB CCNC(=O)CNC(=O)/C=C/c1ccccc1OC 8094187 HFXJNIRQEYOSQH-CMDGGOBGSA-N 262.309 0.961 0 40 CCAB CCCNC(=O)NC(=O)Cn1c(=O)cnc2ccccc21 8185173 KWYGFDOZRSUPGV-UHFFFAOYSA-N 288.307 0.632 0 40 CCAB CN(C)c1ncnc2c1CN(CCCn1cncn1)CC2 97202572 ZBLGOJIVPPNSSF-UHFFFAOYSA-N 287.371 0.583 0 40 CCAB CC(=O)N[C@H]1C(=O)N=C(S)N(c2ccccc2)C1=O 18093920 FGJKWGVMILOKTD-VIFPVBQESA-N 277.305 0.350 0 40 CCAB C[C@@H](NC(=O)CN1CCO[C@H](CN(C)C)C1)C1CC1 69814238 WLQKSFOCSHRRDQ-DGCLKSJQSA-N 269.389 0.164 0 40 CCAB CN(Cc1nc(C(C)(C)C)no1)[C@@H]1CCS(=O)(=O)C1 69921348 CGVYPZOEFKTWGS-SECBINFHSA-N 287.385 0.986 0 40 CCAB CS(=O)(=O)NCCNCc1cccc(-n2cccn2)c1 95415421 SGSSNLSJIXXBJC-UHFFFAOYSA-N 294.380 0.511 0 40 CCAB c1cc2nnnn2nc1N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 95400848 UUOKFHYIBKLPCE-QJPTWQEYSA-N 285.355 0.440 0 40 CCAB CN(C)c1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)cc1 89753884 LPHHRVYQAHSXMZ-NSHDSACASA-N 275.308 0.288 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)CN 79390788 CBHNCAZBYVUDGB-SECBINFHSA-N 257.334 0.461 0 40 CCAB CCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O 217696262 HEFMVFCIGZTASN-UHFFFAOYSA-N 288.325 0.087 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1 218477488 ABIDVKMXYZHMTB-JFGNBEQYSA-N 269.322 0.288 0 40 CCAB NC(=O)NC1CCN(CC[S@](=O)c2ccccc2)CC1 79466537 HFWVTWNHCYGATR-HXUWFJFHSA-N 295.408 0.927 0 40 CCAB C[C@@H]1CCCN(C(=O)c2n[nH]c3c2CS(=O)(=O)CC3)C1 41120905 JJLHNYJXFIMVGY-SECBINFHSA-N 297.380 0.753 0 40 CCAB CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCCO 222743490 OWQUELBUSBGAOB-LLVKDONJSA-N 264.325 0.532 0 40 CCAB C[C@@H]1OCC[C@H]1[S@@](=O)CC(=O)NCc1ccco1 195545216 FQXFYNSKGRWLJH-XUPINFNUSA-N 271.338 0.822 0 40 CCAB Cc1ccc(-n2nnnc2Cn2cc(N)cn2)cc1 96517649 BAGOBATWZADTIH-UHFFFAOYSA-N 255.285 0.798 0 40 CCAB CCS(=O)(=O)N1CCN(CCOC)c2ncccc2C1 96060942 VENZABQZHOVFSX-UHFFFAOYSA-N 299.396 0.700 0 40 CCAB c1cnc(N2CCO[C@H]3CN(Cc4cc[nH]n4)C[C@H]32)cn1 96081785 PURDEDIWFSZXQW-OLZOCXBDSA-N 286.339 0.289 0 40 CCAB c1ccc(CN2CCn3c(Cn4cncn4)cnc3C2)nc1 96061829 RBEUXRFEFRYIFY-UHFFFAOYSA-N 295.350 0.934 0 40 CCAB COCOCOCOCOCOCOCOC 98181710 PCGQGRSPGOZXTL-UHFFFAOYSA-N 256.251 0.081 0 40 CCAB Cc1nnsc1C(=O)NCc1nccc(N(C)C)n1 96121015 LOLBNUJAOHYXMS-UHFFFAOYSA-N 278.341 0.633 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cc(C)on2)Cc2ccnn21 253480249 VQPCQEKYLMVEIO-LLVKDONJSA-N 289.295 0.123 0 40 CCAB CC(=O)N1CCO[C@](C)(C(=O)N2CCSCC2)C1 257265961 MBAKPTGPYGDELP-LBPRGKRZSA-N 272.370 0.199 0 40 CCAB CNC(=O)[C@H]1CN(C(C)=O)CCN(c2ccncc2)C1 257310643 UFYIZGIWPYPGNX-LBPRGKRZSA-N 276.340 0.112 0 40 CCAB CCn1cc(CNCCN2CCOCC2)c(C)n1 256055150 ZKFRWHXSUCBNJI-UHFFFAOYSA-N 252.362 0.633 0 40 CCAB CN(C)C(=O)c1ccccc1N(C)S(C)(=O)=O 479647 CMEHPHARGSZRSL-UHFFFAOYSA-N 256.327 0.784 0 40 CCAB CCCN(CC(=O)O)C(=O)[C@H]1CCc2ncncc2C1 647729687 LXIUNOCPDQSTSU-JTQLQIEISA-N 277.324 0.905 0 40 CCAB CC(C)N(C)CC(=O)N1Cc2ncn(C)c2C[C@@H]1CO 585094831 OQTHDIDQTLJGJZ-LLVKDONJSA-N 280.372 0.006 0 40 CCAB NS(=O)(=O)NCc1ccccc1Cn1cccn1 65429347 UIYUVWKGUDTHCN-UHFFFAOYSA-N 266.326 0.225 0 40 CCAB CC(C)c1nnc2n1CCN(C[C@H](O)Cn1cccn1)C2 72267506 VIJPIRAMQUJELC-LBPRGKRZSA-N 290.371 0.475 0 40 CCAB O=C(c1ccncc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 1776001187 DCFPEEPYRZWKNX-CHWSQXEVSA-N 261.325 0.363 0 40 CCAB Cc1cnc(CCNC(=O)NCCC(=O)N(C)C)s1 73742569 SCSGILYJKUVGRV-UHFFFAOYSA-N 284.385 0.772 0 40 CCAB O=C(N[C@H]1COc2ccccc2C1)[C@@H]1CSCN1 74911454 HSGUOTYTGBUFTO-MNOVXSKESA-N 264.350 0.769 0 40 CCAB Cc1c(C(=O)N[C@H]2CCC[C@@H]2C(=O)O)cnn1C 85321106 FCLTYEJWYZMFFY-WPRPVWTQSA-N 251.286 0.712 0 40 CCAB O=C(NCC(=O)N1CCC1)c1ccc2c(c1)OCO2 5173479 WCYAADBZUJDTSU-UHFFFAOYSA-N 262.265 0.377 0 40 CCAB CCS(=O)(=O)N1CCC[C@@H](Oc2ncccn2)C1 575606222 SZRIIMGTIGKLMB-SNVBAGLBSA-N 271.342 0.670 0 40 CCAB CCNC(=O)C(=O)NCC1CCN(Cc2ccco2)CC1 23127495 MPPZQDPRWKVTAC-UHFFFAOYSA-N 293.367 0.744 0 40 CCAB O=C(NC1CCOCC1)N1CCN(c2cnsn2)CC1 585149007 WILJCMZTSDPKJS-UHFFFAOYSA-N 297.384 0.549 0 40 CCAB COCC(=O)NCCS(=O)(=O)N1CCc2ccccc21 10875300 FCXJNGCUDMTKQC-UHFFFAOYSA-N 298.364 0.142 0 40 CCAB O=C1COC2(CCN(C(=O)C3(F)CCC3)CC2)CN1 1565546287 YKSQHUTXHWEEEC-UHFFFAOYSA-N 270.304 0.386 0 40 CCAB Cn1nccc1C(=O)N[C@H]1CCc2onc(CO)c2C1 2055729924 CYIJVNMSGDIZBE-QMMMGPOBSA-N 276.296 0.188 0 40 CCAB O=C(NCCn1cnc2ccsc2c1=O)c1cc[nH]n1 225775965 ZHSWPQJQDUQYNP-UHFFFAOYSA-N 289.320 0.611 0 40 CCAB CN1C(=O)C(C(=O)Nc2ccccc2)C(=O)N(C)C1=O 100326421 FHGUXGXHQAKWKZ-UHFFFAOYSA-N 275.264 0.292 0 40 CCAB Cc1ccnc(NC(=O)CN2CSCC2=O)c1 40476444 TWGDXBNWQNZVDS-UHFFFAOYSA-N 251.311 0.861 0 40 CCAB COCCn1nc(C(=O)Nc2ccncc2)ccc1=O 40488853 HYNNEFYFMMQXOO-UHFFFAOYSA-N 274.280 0.537 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N[C@@H](C)CN1CCOCC1 20608339 LUVRJWXUJBGBDX-JTQLQIEISA-N 280.372 0.487 0 40 CCAB CN1C[C@H](n2cnc3c(F)cccc3c2=O)CC1=O 32603514 YHXBUARCEKZDIO-MRVPVSSYSA-N 261.256 0.939 0 40 CCAB Cn1ccc(C(=O)N2CCN(c3ncccn3)CC2)n1 2779238 LDKIUULYCXQBKE-UHFFFAOYSA-N 272.312 0.173 0 40 CCAB Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1F 8923398 LMEGAAKNTJRTFX-UHFFFAOYSA-N 277.255 0.623 0 40 CCAB C[C@@]1(CC2=NCCN2)OC[C@H](CN2CCCCC2)O1 12321013 GGDSWLXRWLVKQE-GXTWGEPZSA-N 267.373 0.996 0 40 CCAB Nc1ccccc1OCC(=O)Nc1c(N)ncnc1N 1748328 ISLZKCIJWNTOBW-UHFFFAOYSA-N 274.284 0.241 0 40 CCAB COC(OC)[C@@]1(c2ccccc2)NC(=O)N(C)C1=O 2044117 YMNFYVDTRWZYAY-ZDUSSCGKSA-N 264.281 0.682 0 40 CCAB C[C@@H](Oc1ccc(/C=C2\NC(=S)NC2=O)cc1)C(=O)O 2968907 MYZDUUGKTUGUIA-LWYMYGMPSA-N 292.316 0.884 0 40 CCAB Cn1ccc2c(C(=O)NC(C)(CO)CO)cccc21 97098024 ZXMJMOXDBXQDQJ-UHFFFAOYSA-N 262.309 0.651 0 40 CCAB Cc1cc(N2CCC3(CC2)OCCO3)n2ncnc2n1 4770646 LJQIAPYOHBQBKL-UHFFFAOYSA-N 275.312 0.776 0 40 CCAB O=C(NCc1ccccc1Br)[C@@H]1C[C@H](O)CN1 42419512 CNACNWKSDHSKOI-ONGXEEELSA-N 299.168 0.788 0 40 CCAB CNS(=O)(=O)c1ccc(OCC(=O)OC)c(C)c1 6471791 BVTJOMAHHVMLKN-UHFFFAOYSA-N 273.310 0.455 0 40 CCAB Cn1nccc1CNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 47475183 UWYHNBAONPOUTK-NSHDSACASA-N 290.367 0.827 0 40 CCAB Cc1c(C(=O)NC[C@@H](C)N2C[C@H](C)O[C@H](C)C2)cnn1C 47638515 XPQFXRGCTMSEHT-UTUOFQBUSA-N 294.399 0.956 0 40 CCAB NC(=O)[C@@H]1C[C@@H](O)CN1Cc1cccc(Br)c1 108319313 BCZDWCMNKFIEEJ-MNOVXSKESA-N 299.168 0.870 0 40 CCAB CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1=O 72293605 JTOQXBTZTUCNJJ-UHFFFAOYSA-N 286.287 0.707 0 40 CCAB CCOc1nnc(CNCCn2cccn2)s1 72267759 XDFNUNRWLHJUFR-UHFFFAOYSA-N 253.331 0.923 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)Cc2cn3ccccc3n2)C1 62117818 GIFCYWXTBISPPI-SNVBAGLBSA-N 273.292 0.810 0 40 CCAB CC(C)CNC(=O)[C@@H](C)N1CCN(C(=O)C2CC2)CC1 44874214 WUXITZUHKLCLTO-GFCCVEGCSA-N 281.400 0.701 0 40 CCAB CCn1c(C)nnc1S[C@H](C)C(=O)NC(=O)NC 58355785 LGYDDWDKFSXLMF-ZCFIWIBFSA-N 271.346 0.543 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)Sc2nnnn2C)on1 11000036 HGDMTCKORZNMAN-ZCFIWIBFSA-N 268.302 0.626 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@H]1CNC1=NCCN1 59051938 DUHDSXBJSIIRCZ-JTQLQIEISA-N 268.361 0.935 0 40 CCAB C[C@@H]1CCCCN1CCCNC(=O)[C@@H]1C[C@H](O)CN1 36906991 WLIHDBWUBSTVDV-AGIUHOORSA-N 269.389 0.090 0 40 CCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NC1CCCC1 3505726 KOKCAXICBHVGKU-UHFFFAOYSA-N 279.340 0.910 0 40 CCAB Cc1cnn(-c2ccncc2NS(C)(=O)=O)c1 97164237 YFOGSEGNFJDFBQ-UHFFFAOYSA-N 252.299 0.947 0 40 CCAB CCOC(=O)N1CCN(c2ccc3nnc(C)n3n2)CC1 5068514 UHKREIIWXJFSMQ-UHFFFAOYSA-N 290.327 0.711 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1 4218596 OABMUNJMPKMMHH-UHFFFAOYSA-N 298.320 0.176 0 40 CCAB CC[C@@H](C)NC(=O)[C@H](C)NC(=O)NCCNC(=O)C1CC1 65594932 VSQSVZVTIWDTSL-ZJUUUORDSA-N 298.387 0.115 0 40 CCAB O=C(Nn1cn[nH]c1=S)c1cnn(-c2ccccc2)n1 14164018 SYTDTELOYUWDDV-UHFFFAOYSA-N 287.308 0.905 0 40 CCAB O=P(O)(O)C[C@@H](CN1CCCCC1)P(=O)(O)O 4535794 BDFDPJWKVVJPPF-MRVPVSSYSA-N 287.189 0.196 0 40 CCAB NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1 6890004 IRZSPHGOBVENJM-UHFFFAOYSA-N 275.264 0.198 0 40 CCAB CC[C@H](C(=O)O)N1CCN(C2CCCCC2)C(=O)C1=O 15775026 HYYOLHPPDRFGFG-LLVKDONJSA-N 282.340 0.853 0 40 CCAB CN(C)C(=O)[C@H]1CSCN1C(=O)c1ccnnc1 90508298 WCVAVDUYNHZWGR-SECBINFHSA-N 266.326 0.080 0 40 CCAB CNC(=O)c1cc(S(=O)(=O)NCCCO)ccc1C 408592958 LDJKUTLTPPTCMJ-UHFFFAOYSA-N 286.353 0.015 0 40 CCAB O=C(CCn1cccn1)NC[C@H](O)Cc1ccccc1 89830134 JREVITCXVVHFOY-CQSZACIVSA-N 273.336 0.993 0 40 CCAB CC(=O)N1CC(C(=O)Nc2ccc3c(c2)OCO3)C1 70812524 BNHOOTZGNQIMOF-UHFFFAOYSA-N 262.265 0.832 0 40 CCAB COCC(=O)N1CCC(c2ccc3c(N)n[nH]c3n2)CC1 72352974 BSRNJKHCQDYTTL-UHFFFAOYSA-N 289.339 0.893 0 40 CCAB C[S@@](=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 34547668 FVSDTYGQCVACMH-GJEGPGMTSA-N 265.331 0.733 0 40 CCAB CNC(=O)CCc1cc([C@@H]2CCCNC2)nc(C)n1 72344296 NPNKKXVAZURLCS-LLVKDONJSA-N 262.357 0.931 0 40 CCAB CCc1nsc(N2CCN([C@@H]3C[C@@H](C)OC3=O)CC2)n1 76063495 CODIYLDTXNDEAQ-NXEZZACHSA-N 296.396 0.927 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccccc1O 226347116 JPAZEDWWVPYSIR-WISYIIOYSA-N 275.260 0.985 0 40 CCAB Cn1cc(NC(=O)Cn2ncc3ccccc3c2=O)cn1 47529510 UTPQMLPXBCMMNL-UHFFFAOYSA-N 283.291 0.769 0 40 CCAB CSCC[C@](C)(O)CNS(=O)(=O)C1CC1 75157540 PHMQMBQXMYMLGL-VIFPVBQESA-N 253.389 0.572 0 40 CCAB NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 224387340 STYXHRVIKUWMTP-UHFFFAOYSA-N 254.311 0.716 0 40 CCAB CNC(=O)CN1CCC(CN(C)C(=O)N(C)C(C)C)CC1 195577588 JCNGHAWTSWUMLO-UHFFFAOYSA-N 298.431 0.836 0 40 CCAB O=C1c2ccccc2C(=O)N1CCCc1n[nH]c(=O)[nH]1 95532198 FJEDAWSWAQOLCB-UHFFFAOYSA-N 272.264 0.327 0 40 CCAB CC(C)[C@H](N)C(=O)N1CCN(CC2CCCC2)C(=O)C1 95466915 XZKMVQATRZSVEW-AWEZNQCLSA-N 281.400 0.831 0 40 CCAB CS(=O)(=O)[C@H](CO)C(=O)c1ccc(Cl)cc1 96518753 PUHWDIJQXRFCGB-SECBINFHSA-N 262.714 0.928 0 40 CCAB O=C(c1ncccn1)N1CCO[C@@H](CCc2ccncn2)C1 257235777 GZJUPRMMGCTOBM-ZDUSSCGKSA-N 299.334 0.740 0 40 CCAB O=C(c1cc[nH]n1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257269889 MRVDGXWTBZIIAM-JQWIXIFHSA-N 251.286 0.166 0 40 CCAB O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)C1CCC1 257252975 JXAKKHUTXULBHJ-JHJVBQTASA-N 268.357 0.127 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2cn(C)nc2C)[C@H]1O 257269989 MSHKJOAGAOHKFI-IJLUTSLNSA-N 267.329 0.387 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1csc(C(C)C)n1 134053913 UAISFMHHQMTUDL-SCZZXKLOSA-N 269.370 0.983 0 40 CCAB Cc1ccc(CN([C@@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1 575422213 TWFQTHGRFKLOBS-ZIAGYGMSSA-N 298.408 0.432 0 40 CCAB COC[C@@H]1CCn2nccc2CN1S(C)(=O)=O 585098302 VUMQKFKLHAGCHP-JTQLQIEISA-N 259.331 0.063 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NCc1cc(F)cc(F)c1 30499695 ZAKNDYQQWKGDJX-UHFFFAOYSA-N 295.245 0.131 0 40 CCAB CN(C)c1cnnc(N2CCN(C(=O)C3CC3)CC2)c1 96098675 RBFDKTIQCWZWJI-UHFFFAOYSA-N 275.356 0.601 0 40 CCAB CC(C)C(=O)NCc1nccc(N2CCOCC2)n1 96120862 DQVFISRBZNULAN-UHFFFAOYSA-N 264.329 0.585 0 40 CCAB CC(C)C(=O)N1CCN(c2cc(N(C)C)cnn2)CC1 96121041 RSHZCBVZQVNCRM-UHFFFAOYSA-N 277.372 0.847 0 40 CCAB CC(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nn2)CC1 40505925 OWXDAPMWJUETLC-UHFFFAOYSA-N 299.334 0.572 0 40 CCAB O=C(Cn1cccc1)N1CCC(n2ccnn2)CC1 206938816 BAMGXRHMJOUBFX-UHFFFAOYSA-N 259.313 0.943 0 40 CCAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@@](O)(C(=O)O)[C@@H]1CO 1772591666 KQFWDDXLELWZJH-GHYFIWSVSA-N 270.325 0.704 0 40 CCAB CN(C)CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 5719547 CWALOFVVNJBARB-VLEAKVRGSA-N 253.298 0.614 0 40 CCAB NC(=O)[C@]1(F)CCN(c2ncnc3cnccc23)C1 1888842948 OSUIZLZAZNQOFU-LBPRGKRZSA-N 261.260 0.429 0 40 CCAB O=C(CCn1ccnn1)NCc1cccc(C(=O)O)c1 37716562 LTOUWFVJSMVHQL-UHFFFAOYSA-N 274.280 0.683 0 40 CCAB CNC(=O)[C@@H]1C[C@@]2(CO1)CN(Cc1ccncc1)CCO2 2056226175 MFKYLRKGNFFYPJ-ZFWWWQNUSA-N 291.351 0.188 0 40 CCAB Cc1cccnc1CN1CC[C@@H]2OCC(=O)N(C)[C@H]2C1 257291854 QIWYRMZYIFWMFS-KBPBESRZSA-N 275.352 0.822 0 40 CCAB CN1CCC2(C1)CN(C(=O)Cc1ccc(F)cn1)C2 1565548136 XNOUDRCSOAVKKY-UHFFFAOYSA-N 263.316 0.927 0 40 CCAB CN(C)S(=O)(=O)Nc1nc(Cl)nc(Cl)n1 28294232 OTPPRAZXSKXRGK-UHFFFAOYSA-N 272.117 0.397 0 40 CCAB COC(=O)[C@@H]1C[C@H](N)CN(C(=O)OC(C)(C)C)C1 76697129 BEOGYMDIRWHZBM-BDAKNGLRSA-N 258.318 0.744 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H]2CCNC2)cc1OC 52093438 WSEDPUNPDKHUAE-VIFPVBQESA-N 286.353 0.344 0 40 CCAB CCOC(=O)Cn1nnc(-c2cccc(OC)c2)n1 416115 WDBHZWFDCQYNAT-UHFFFAOYSA-N 262.269 0.912 0 40 CCAB Cn1ncc2c1C(=O)N[C@H]1c3ccccc3C(=O)N21 554468 XXJLZRMHXXVJNN-LLVKDONJSA-N 254.249 0.823 0 40 CCAB Cn1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)n1 2803936 ZOYMZEALVWRXLO-UHFFFAOYSA-N 286.357 0.030 0 40 CCAB C[C@@H]1CCCN(C(=O)c2nn(C)cc2C(=O)O)C1 12357980 OQZJPKONKIBSGW-MRVPVSSYSA-N 251.286 0.990 0 40 CCAB CCOCCN1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 78900235 KSASMTUSHTUIEP-SNVBAGLBSA-N 266.345 0.725 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1F 6059585 GAKUEVYKTDWTFH-XCBNKYQSSA-N 253.229 0.486 0 40 CCAB CC1=CCc2nsnc2[C@@H]1NC(=O)c1nc[nH]n1 6395657 CXNPFTUQLCEGNQ-SSDOTTSWSA-N 262.298 0.630 0 40 CCAB CC(=O)O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34203099 NXEJETQVUQAKTO-KDTOHFAKSA-N 260.242 0.158 0 40 CCAB CNC(=O)[C@@H](NC(=O)c1ccn(C)c(=O)c1)c1ccccc1 55547582 XHNZAPHXRQRMFE-AWEZNQCLSA-N 299.330 0.602 0 40 CCAB Cn1nc(C(=O)NCc2cccc(C(=O)O)c2)ccc1=O 37716644 OXQVNRWJOMORAW-UHFFFAOYSA-N 287.275 0.409 0 40 CCAB CC(=O)OC1(OC(C)=O)[C@@H]2[C@@H]3C(=O)[C@H]4[C@H]5C[C@@H]([C@@H]2[C@H]53)[C@H]41 104017790 ITQKYDIBXXYCQW-SZMWVSSPSA-N 276.288 0.766 0 40 CCAB CN(C)c1ncccc1CNC(=O)[C@@H]1CCC(=O)N1 48260955 ODLKFNLXWRJCSX-JTQLQIEISA-N 262.313 0.042 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2Cc2ccsc2)N1CCO 107251667 UYTOVBAKTMYHLU-NWDGAFQWSA-N 266.366 0.916 0 40 CCAB O=C(CN1CCSC1=O)N[C@@H]1CCN2CCCC[C@@H]12 44941842 SMCHGFZGKWDNBT-MNOVXSKESA-N 283.397 0.898 0 40 CCAB Cc1cc([C@@H]2CCCN2CC(=O)NC(N)=O)no1 27883021 KNEIRUCDLKAYEZ-VIFPVBQESA-N 252.274 0.315 0 40 CCAB CNC(=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1 58439107 IHKZPXDVARWUFE-UHFFFAOYSA-N 294.336 0.581 0 40 CCAB O=C(Nc1ncn(Cc2cccnc2)n1)[C@@H]1CCCO1 58407267 JVKWKXDHHVVRDR-NSHDSACASA-N 273.296 0.839 0 40 CCAB O=C(CNC(=O)c1ccccc1Cl)O[C@@H]1CCOC1=O 3332096 CMOFHVSCYSGWCD-SNVBAGLBSA-N 297.694 0.929 0 40 CCAB Cc1nc(CCNC(=O)[C@H](C)n2cncn2)cs1 29782863 XJSREYSDQJDCMS-QMMMGPOBSA-N 265.342 0.963 0 40 CCAB Cc1cccc(C(=O)NCCC(=O)O[C@@H](C)C(N)=O)c1 13019104 WGBAJNYHCYXJNI-JTQLQIEISA-N 278.308 0.532 0 40 CCAB C[C@@H](NCc1cccc(OCC(=O)O)c1)C(=O)O 62717102 IQRAKKCMERVBAF-MRVPVSSYSA-N 253.254 0.713 0 40 CCAB CN(C)CC1CCN(C(=O)NCc2cc[nH]n2)CC1 65437556 HANHLNPNCASSNE-UHFFFAOYSA-N 265.361 0.893 0 40 CCAB COCCN1CCCN(C(=O)NCc2ccccn2)CC1 65439669 DNEABZSFUAEZKU-UHFFFAOYSA-N 292.383 0.945 0 40 CCAB COc1ccc(O)c(C(=O)c2cnn(C(N)=O)c2)c1 14248968 MISDATQQDBMYAG-UHFFFAOYSA-N 261.237 0.755 0 40 CCAB COc1sc(S(C)(=O)=O)cc1S(C)(=O)=O 4745326 VAMWMAUJEWVSPQ-UHFFFAOYSA-N 270.353 0.564 0 40 CCAB C[C@H](OC(=O)Cc1ccc(F)cc1)C(=O)NC(N)=O 5633731 UKSLIGPESUKNBA-ZETCQYMHSA-N 268.244 0.495 0 40 CCAB COCCNC(=O)c1cccc(-n2nnnc2C)c1 71285295 OGVYMNYVVHLLCM-UHFFFAOYSA-N 261.285 0.347 0 40 CCAB O=C(NCCCCNC(=O)[C@H]1CCCO1)[C@H]1CCCO1 5898297 WMWWAIPHNPZFNM-VXGBXAGGSA-N 284.356 0.357 0 40 CCAB O=C(CCCn1cncn1)N1CCC[C@H]1Cn1cccn1 71872037 FWFUXNSXBNRKJX-ZDUSSCGKSA-N 288.355 0.946 0 40 CCAB COc1ccc(OCCN(C)CC(=O)NC(N)=O)cc1 16345607 MUPCCZOJCSBTBK-UHFFFAOYSA-N 281.312 0.201 0 40 CCAB CCC1CCC2(CC1)NC(=O)N(CC(=O)NC)C2=O 9377683 UJTUDRPHNDXWMI-UHFFFAOYSA-N 267.329 0.623 0 40 CCAB c1ncn(-c2ccc(CN[C@H]3CCc4ncnn4C3)cc2)n1 69488772 XOLHXJYOJQLRCJ-ZDUSSCGKSA-N 295.350 0.963 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1ccc(N2CCCC2)nc1 69520815 PGRBLDOFXKGNST-JTQLQIEISA-N 277.324 0.973 0 40 CCAB CC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1 70243063 HZIJLDUMSXSYHQ-UHFFFAOYSA-N 262.309 0.795 0 40 CCAB O=C(CN1CCC[C@H]1Cn1cncn1)Nc1nncs1 69701232 BCUHMWIRTOLXLN-VIFPVBQESA-N 293.356 0.233 0 40 CCAB COCCS(=O)(=O)NCC1(N(C)C)CCCCC1 71905318 HPOTXGATZDGSTE-UHFFFAOYSA-N 278.418 0.817 0 40 CCAB CN(C)C(=O)c1ccc(N2CCC[C@@H](CO)C2)nn1 95013968 YBMGTJFLYIPWER-SNVBAGLBSA-N 264.329 0.387 0 40 CCAB Cc1cc([C@H]2CCCN2C(=O)C[C@H]2NC(=O)NC2=O)no1 97636406 NZLLXTZHXBGVSM-NXEZZACHSA-N 292.295 0.245 0 40 CCAB Cc1cc(NC(=O)C(=O)N2CCCC[C@H]2CCO)no1 96998969 RJUJTLRFFNVHEG-JTQLQIEISA-N 281.312 0.685 0 40 CCAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NC2CC2)cc1 408610017 UHZAFLICZLUBJP-SECBINFHSA-N 298.364 0.641 0 40 CCAB NC(=O)c1ccc(C(=O)NC2(C(=O)O)CCCC2)nc1 89794197 VAPVGRALMGOQHB-UHFFFAOYSA-N 277.280 0.308 0 40 CCAB CCCC(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N(C)C 306136437 PTJVZSKJAXGGAQ-GFCCVEGCSA-N 298.383 0.509 0 40 CCAB COc1nn(Cc2nnc3n2CCCCC3)cc1N 35655646 RFALDUPZPJLZSS-UHFFFAOYSA-N 262.317 0.840 0 40 CCAB CCCOC(=O)C[C@H]1C(=O)NCCN1Cc1cccnc1 35718292 LHDWVOSZERKDFL-ZDUSSCGKSA-N 291.351 0.725 0 40 CCAB Cc1nn(C)cc1CNCCCN1CCOCC1 125914828 RXQHCCQPUTWJAY-UHFFFAOYSA-N 252.362 0.540 0 40 CCAB COC[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218416511 YTMYGLACTHTXAC-AVGNSLFASA-N 269.366 0.849 0 40 CCAB CCCNc1ncc(CN[C@H](C(=O)O)[C@@H](C)O)cn1 218767139 YSICXIDXQXGFPR-SCZZXKLOSA-N 268.317 0.222 0 40 CCAB O=C(c1cnccn1)N1CC[C@@H](Oc2cccnn2)C1 225413273 NRGMOKSDRZQLIF-SNVBAGLBSA-N 271.280 0.560 0 40 CCAB COC[C@H](C)NC(=S)Nc1cc(OC)ncn1 225183579 MRPVCZPSVUAPFM-ZETCQYMHSA-N 256.331 0.807 0 40 CCAB Cc1cc(NC(=O)C(=O)NCC[C@H](O)c2ccco2)no1 77112014 KWUBRVGUWSOSBV-VIFPVBQESA-N 293.279 0.754 0 40 CCAB FC(F)Oc1nccnc1N1CCN([C@@H]2CCNC2)CC1 333527739 LSKRXHVAWGDHPZ-SNVBAGLBSA-N 299.325 0.562 0 40 CCAB C[C@H]1CN(C(=O)C2CC=CC2)CCN1S(C)(=O)=O 95989049 HDPUBNGOLNCHRY-JTQLQIEISA-N 272.370 0.445 0 40 CCAB Cc1ccc(CN2C(=O)N[C@@]3(CCNC3)C2=O)cc1 98212698 CCBVRWGAIWZMRV-CQSZACIVSA-N 259.309 0.779 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)[C@H]1COCCO1)C2 97198627 FCHFDUQKELNNGO-WDEREUQCSA-N 265.313 0.038 0 40 CCAB COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccccn1 96245760 QCOHCDULMHWLBN-CHWSQXEVSA-N 289.335 0.543 0 40 CCAB C[C@@H](O)CN(C)C1CCN(S(=O)(=O)C2CC2)CC1 331364052 AYKQPZMWADPSHB-SNVBAGLBSA-N 276.402 0.256 0 40 CCAB O=C(c1cnccn1)N1C[C@H](OCC2CC2)[C@H]2COC[C@H]21 96185031 GYLSZMQCQQZOHQ-YUTCNCBUSA-N 289.335 0.743 0 40 CCAB C[C@H]1NC(=O)COC12CCN(Cc1ccccn1)CC2 96201478 VKWSRTMYGNEZFM-GFCCVEGCSA-N 275.352 0.951 0 40 CCAB C[C@H](N[C@H](C)[C@H]1CCCO1)C(=O)NC[C@H]1CCCO1 248631816 WREPBUMOGXSXML-YVECIDJPSA-N 270.373 0.827 0 40 CCAB COCCC(=O)N1CCO[C@@H](c2nc(C)c[nH]2)C1 257238989 HNKSJAIETADFHO-SNVBAGLBSA-N 253.302 0.655 0 40 CCAB Cn1ccnc1CN1CCOC[C@H](Cc2cncnc2)C1 257274302 NKKSCLZIJVIHCO-CQSZACIVSA-N 287.367 0.901 0 40 CCAB O=C1CO[C@@H](C(=O)NCCO)[C@@H](c2ccc(Cl)cc2)N1 257240922 HVTNNLMGGXIMPD-VXGBXAGGSA-N 298.726 0.005 0 40 CCAB CCc1nccn1CCC(=O)N1CC[C@](O)(CN(C)C)C1 257320103 VVKMATUUSXFWLG-HNNXBMFYSA-N 294.399 0.361 0 40 CCAB COC(=O)[C@H]1O[C@@H](c2ccccc2)O[C@H]1C(=O)OC 257198455 FMSYNRGOFIGJMM-IWIIMEHWSA-N 266.249 0.815 0 40 CCAB COc1ccc(CC(=O)N2CC[C@@](O)(CN(C)C)C2)cc1 257230781 GDXMHLSMZPGRDI-MRXNPFEDSA-N 292.379 0.763 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)[C@@H]1CCOC1)C2 575404085 PTTUWLVTDRMKEW-NXEZZACHSA-N 257.355 0.756 0 40 CCAB CC1(C)C[C@H]2[C@H](CCCN2C(=O)CC[C@H](N)C(N)=O)O1 585285324 OACGJBWOZORJCO-DCAQKATOSA-N 283.372 0.138 0 40 CCAB CC1(C)C[C@@H]1C(=O)N1CCN(c2cc(O)nc(O)n2)CC1 1775994904 PNFOXQNROISUJA-SECBINFHSA-N 292.339 0.583 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccccc2F)CCN1 88059710 QGVTYCKQGDZNSG-VIFPVBQESA-N 258.318 0.808 0 40 CCAB COC[C@@H](O)CN1CC[C@H](Cc2cnn(C)c2)C1 96447074 AHYYEUWEQZTTEW-YPMHNXCESA-N 253.346 0.292 0 40 CCAB Cc1cc(N2CCCCC2)nc(CNS(C)(=O)=O)n1 207977231 FSPYERHJPDIPCO-UHFFFAOYSA-N 284.385 0.825 0 40 CCAB CCCS(=O)(=O)N1CCC(C(=O)NC(C)C)CC1 4712050 QHLVUMLJUUALMM-UHFFFAOYSA-N 276.402 0.963 0 40 CCAB CC(=O)c1ccc(C(=O)N2C[C@H]3C[C@H]2CS3(=O)=O)s1 575605795 HLMZLIQAZZVKDP-DTWKUNHWSA-N 299.373 0.962 0 40 CCAB CN(C1CCCC1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 1615191249 NNIWANWULUCHGC-IIAWOOMASA-N 295.427 0.575 0 40 CCAB CCOC(=O)[C@@]12CCC[C@@]1(O)NC(=O)c1cnccc12 17126165 MRCNQBHIPILJCE-KBPBESRZSA-N 276.292 0.498 0 40 CCAB CC(=O)N1CCC(C(=O)N2CC[C@@H](n3nccn3)C2)CC1 239593094 DOOYFQWPPNPZIX-CYBMUJFWSA-N 291.355 0.310 0 40 CCAB CC(C)n1cnc(S(=O)(=O)N2CC(n3ccnn3)C2)c1 244986253 JMUPGZSBURGBNB-UHFFFAOYSA-N 296.356 0.301 0 40 CCAB CN1C[C@@]2(COCC1=O)CN(Cc1cccs1)CCO2 2037980737 GVVWKMRGTRUYNZ-AWEZNQCLSA-N 296.392 0.808 0 40 CCAB Cn1ccn(CC(=O)c2ccc(F)cc2F)c(=O)c1=O 61797062 YJSZGQUSVDCEMC-UHFFFAOYSA-N 280.230 0.708 0 40 CCAB Cc1nnc(CN2CCN(C(=O)C3CC3)CC2)n1C 613402183 GGXMUAUXJYIMPF-UHFFFAOYSA-N 263.345 0.178 0 40 CCAB CC[C@H]1[C@H](C(=O)O)CCN1S(=O)(=O)c1cnc[nH]1 583254464 JYJIEFORUNBBRY-SFYZADRCSA-N 273.314 0.284 0 40 CCAB CN(C)c1ccnc(N2CCN(CC3(O)CCC3)CC2)n1 2087122212 DGEKSQMUIUFPAB-UHFFFAOYSA-N 291.399 0.580 0 40 CCAB COCCN1CCO[C@H]2CCN(C(=O)C3(F)CC3)C[C@@H]21 1565543948 HWBVTBWIKKTHBU-RYUDHWBXSA-N 286.347 0.437 0 40 CCAB Cn1cc2c(n1)C(=O)N[C@@H]1c3ccccc3C(=O)N21 4727263 WPGCUZBZGCNUEM-NSHDSACASA-N 254.249 0.823 0 40 CCAB CCOCC(=O)NCc1nnnn1C1CCCCC1 10594121 YHEQUJYJIUGJBB-UHFFFAOYSA-N 267.333 0.831 0 40 CCAB CN(C)[C@@H]1N(c2ccccc2)C(=O)[C@H]2CCC(=O)N12 12413928 IEVGZINLOXFCKB-BXUZGUMPSA-N 259.309 0.869 0 40 CCAB COc1cc(N2CCN(c3nc(C)ns3)CC2)ncn1 269154524 RJWWXRGYKJKPEI-UHFFFAOYSA-N 292.368 0.972 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)CCC2=O)sn1 42383279 LSVGPMSFQRXFGL-UHFFFAOYSA-N 253.283 0.539 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N[C@H]1CCCNC1 50252935 VNLDWUSFDIEMQW-JTQLQIEISA-N 272.374 0.067 0 40 CCAB O=C(COCC1CC1)N[C@H]1CCCN(c2ncccn2)C1 40553667 NKVSXWXCJIZTQK-ZDUSSCGKSA-N 290.367 0.988 0 40 CCAB COC[C@@H](C)N(C)C(=O)Cn1ncc2ccccc2c1=O 40553977 JYQGLIVTHCYWNJ-LLVKDONJSA-N 289.335 0.890 0 40 CCAB CCn1cc(CN(C)S(=O)(=O)c2cnn(C)c2)c(C)n1 20604106 HJPOJCIIFZFIQF-UHFFFAOYSA-N 297.384 0.766 0 40 CCAB Cc1ccccc1-c1nnnn1[C@H]1CC(=O)[C@H]2OC[C@H]1O2 103002050 LEMGOYJNKDIXDH-SUHUHFCYSA-N 286.291 0.904 0 40 CCAB O=C(NCCCCN1CCOCC1)c1ccncc1 41569039 SXBLOMYPTDIHAJ-UHFFFAOYSA-N 263.341 0.924 0 40 CCAB COC(=O)[C@]1(C)C[C@H](C(=O)O)[C@@H](c2cccnc2)N1 12336737 YQZASYRAFUKXSG-CWSCBRNRSA-N 264.281 0.749 0 40 CCAB c1cnnc(NC[C@H]2CN(Cc3ccon3)CCO2)c1 78894217 UQKUUYVPJIDFTH-LBPRGKRZSA-N 275.312 0.778 0 40 CCAB CN1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)nc2)CC1 53744138 FEVFDTIHTUZHRV-ZDUSSCGKSA-N 290.367 0.951 0 40 CCAB COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](C)O)c1 9855527 IBUSPIAGYUPEBW-QMMMGPOBSA-N 282.296 0.139 0 40 CCAB CS(=O)(=O)NCCNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2 107330468 VPOMQTGBYYQQQX-LPEHRKFASA-N 291.442 0.188 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@H](C)N[C@H](C)C1 109066823 GEDKOEKRBMZELZ-OCAPTIKFSA-N 272.374 0.397 0 40 CCAB C[C@H](C(=O)NC[C@@H]1Cc2ccccc2O1)S(C)(=O)=O 48188761 UXFCKDFTPTZYSE-KOLCDFICSA-N 283.349 0.539 0 40 CCAB O=C(Cn1c(-c2ccccn2)noc1=O)NC1CCCC1 58289809 OWPJBIZAJDMEJU-UHFFFAOYSA-N 288.307 0.957 0 40 CCAB C[C@H](C(=O)NCCc1ccc2c(c1)OCO2)S(C)(=O)=O 44950762 FPHLCONQAYGJBP-SECBINFHSA-N 299.348 0.507 0 40 CCAB O=C(CN1CCCNC1=O)N1CCC[C@@H](c2ccn[nH]2)C1 84613356 JUZTYSKORWBHOY-LLVKDONJSA-N 291.355 0.531 0 40 CCAB COCCCNC(=O)[C@H]1CC(=O)N(CC(C)C)C1 58358018 YRZCSPLOTJFTST-NSHDSACASA-N 256.346 0.644 0 40 CCAB Cc1ccc(Cn2c(=O)[nH]c(C)c(CC(=O)O)c2=O)cc1 20156468 QQNAVCIYTVVGPC-UHFFFAOYSA-N 288.303 0.829 0 40 CCAB COCCN(CC(C)C)C(=O)c1ccc(=O)n(C)n1 58711969 XZAOTPOQWMNKBC-UHFFFAOYSA-N 267.329 0.525 0 40 CCAB Cc1cc(NC(=O)CN2CCN(C(C)C)CC2)n(C)n1 28973296 KENOCKMXGIPYJQ-UHFFFAOYSA-N 279.388 0.693 0 40 CCAB C[C@@H](OC(=O)c1ccc(O)cc1)C(=O)N1CCNC1=O 29994518 DTYRAPPRQTVEKE-MRVPVSSYSA-N 278.264 0.489 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)CCC2 12945231 LWMJSADCUTXRAH-UHFFFAOYSA-N 285.303 0.664 0 40 CCAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)NC1=O 4205991 AHFIUCLSXRMRFA-CYBMUJFWSA-N 262.265 0.903 0 40 CCAB C[C@@H](C(=O)N1CCCC1)n1nnc2ccccc2c1=O 5302950 IANXYMGJBRJGJL-JTQLQIEISA-N 272.308 0.975 0 40 CCAB CC[C@@H](C)S(=O)(=O)NC(=O)c1cnn(C)c1C 96010449 PNKJKHQQWOPTQD-SSDOTTSWSA-N 259.331 0.587 0 40 CCAB O=C(Nc1ccccc1)c1n[nH]c(-n2cnnc2)n1 4772712 CYSBABJRRVVILJ-UHFFFAOYSA-N 255.241 0.638 0 40 CCAB O=C(Nc1ccccc1C(=O)O)c1n[nH]c(-n2cnnc2)n1 4772722 NQPQDFFBKMSEHQ-UHFFFAOYSA-N 299.250 0.336 0 40 CCAB CC(C)(C)N1C[C@H](Nc2ccc(C(N)=O)nn2)CC1=O 80674848 OVQAGEUZUFDEMZ-MRVPVSSYSA-N 277.328 0.387 0 40 CCAB Cc1cc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)no1 28223379 ZSCNHCKUQSUXIS-VIFPVBQESA-N 287.341 0.593 0 40 CCAB Cc1noc([C@@H](C)NS(=O)(=O)c2cn(C)cn2)n1 69119984 RLWKSIOIHSLJKW-ZCFIWIBFSA-N 271.302 0.151 0 40 CCAB NC(=O)[C@H]1CCCCN1CC(=O)NC1CCCCC1 9515374 UZGXINKUZUJSOG-GFCCVEGCSA-N 267.373 0.775 0 40 CCAB CC(=O)NCC(=O)NC[C@](C)(O)c1ccccc1Cl 97143405 YDXSCAMMYSYRDE-ZDUSSCGKSA-N 284.743 0.800 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)N[C@@H](C)c1nncn1C 89904357 NJMDJCKIJQZLQH-UWVGGRQHSA-N 277.332 0.461 0 40 CCAB CCC[C@H](NC(=O)c1cnc(C)cn1)c1nnn[nH]1 89949696 XMZNMJWENPYRHT-QMMMGPOBSA-N 261.289 0.569 0 40 CCAB C[C@H]1CNCCN1CCCN1C(=O)c2ccccc2C1=O 67799620 NPVXHBDGODXHIW-LBPRGKRZSA-N 287.363 0.966 0 40 CCAB COC(=O)c1ccc([C@@H]2CNCCN2C(C)=O)cc1 72344005 NYMDZIUBHKDJJQ-ZDUSSCGKSA-N 262.309 0.966 0 40 CCAB COc1ccc(OC)c([C@@H]2CC3(C)NC(=O)C2C(=O)N3)c1 62001832 XKHDMYOBIWPKEE-VLRKGOCCSA-N 290.319 0.770 0 40 CCAB biogenic O=C(Cn1nc2ncccn2c1=O)c1ccccc1 70636513 PRUPJZPAPAXZCJ-UHFFFAOYSA-N 254.249 0.774 0 40 CCAB CC(C)(C)NS(=O)(=O)c1cncc(C(=O)O)c1 79006711 PLMVCEVEOOUSBN-UHFFFAOYSA-N 258.299 0.857 0 40 CCAB CNCc1ccc(N2CCN(C(C)=O)CC2)nc1C 72224789 VEJYYJBNQWEGFJ-UHFFFAOYSA-N 262.357 0.778 0 40 CCAB CCOC(=O)Nc1cc(C2=N[C@H](C(=O)OC)CO2)ccn1 72233641 RBEHGVOMQOBSJW-VIFPVBQESA-N 293.279 0.968 0 40 CCAB CCOC(=O)[C@@]1(CN)CC[C@H](S(=O)(=O)CC)C1 217946292 XLAKIGYDWBDAQQ-ONGXEEELSA-N 263.359 0.482 0 40 CCAB CNC(=O)c1cccc(N2CCCCS2(=O)=O)c1 224387425 OVRHKESWZFODSH-UHFFFAOYSA-N 268.338 0.976 0 40 CCAB COc1ccc([C@H](CC(N)=O)NS(C)(=O)=O)cc1 225954299 KMQDJTGRDZAGMI-JTQLQIEISA-N 272.326 0.161 0 40 CCAB CCOc1ccccc1-n1c(=O)cc(C(=O)O)[nH]c1=O 222650447 IMQWYTFFUFKNAG-UHFFFAOYSA-N 276.248 0.623 0 40 CCAB COCCO[C@@H]1C[C@H]2CN(c3ncc(C)cn3)CCN2C1 96063750 QGNHJFPAZORGIU-UONOGXRCSA-N 292.383 0.711 0 40 CCAB CCN(C)S(=O)(=O)NCc1cccc(-c2nc[nH]n2)c1 96459024 HMJOFXFJQNUDQM-UHFFFAOYSA-N 295.368 0.758 0 40 CCAB CS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(Cl)cc1 96521799 FQVKUWCAWJRTSC-NXEZZACHSA-N 264.730 0.779 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)CN 242728182 YWTDIBYTBKXINR-IJLUTSLNSA-N 272.345 0.382 0 40 CCAB O=C(c1ccc(F)c(F)c1)N1CCOC[C@H]1CO 85469533 ZDGPANNLRJNVRD-SECBINFHSA-N 257.236 0.798 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC[C@](F)(C(=O)O)C1 262809591 QBMRAPOLGNVLQE-GFCCVEGCSA-N 269.276 0.676 0 40 CCAB CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCO2)N(C)C 90607267 UDHFWGPUCALJQV-GFCCVEGCSA-N 291.351 0.086 0 40 CCAB O=C1NCC[C@]12CN(Cc1cn[nH]c1)CC(F)(F)C2 585093434 WIOSXWOMKZDHGR-NSHDSACASA-N 270.283 0.757 0 40 CCAB Cn1cnc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3CC2CC2)n1 585107663 NGHMYXQOULOJDN-MNOVXSKESA-N 289.339 0.041 0 40 CCAB COC[C@H]1CN(C)C2(C1)CN(Cc1cc(C)[nH]n1)C2 585093716 ACIZUIPCNTVMSI-GFCCVEGCSA-N 264.373 0.871 0 40 CCAB CN1CCN(C2CCN(c3ncc(F)cn3)CC2)C1=O 1776001105 KLRRJLPXMBCZIH-UHFFFAOYSA-N 279.319 0.952 0 40 CCAB Cn1ncnc1CN1CCC[C@@H](COc2ncccn2)C1 1775996179 ZAYIAIJKZSYDNO-GFCCVEGCSA-N 288.355 0.896 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)OCC(F)(F)F 38342057 WAMSKHFFAJDMDJ-RXMQYKEDSA-N 261.221 0.462 0 40 CCAB in-vitro CCn1nnc2c(SCC(=O)N3CCCC3)ncnc21 13532035 UBVYYXGDQPBEBS-UHFFFAOYSA-N 292.368 0.956 0 40 CCAB Cc1ccc(S(=O)(=O)Nc2cc(O)[nH]c(=O)n2)cc1 16310457 JLVPTWCTZWNBAP-UHFFFAOYSA-N 281.293 0.585 0 40 CCAB CNC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 5525918 JNWRKVPMVWXNJP-VXGBXAGGSA-N 278.308 0.504 0 40 CCAB COCC(=O)N1CC[C@@H](c2cc3ncccc3c(=O)[nH]2)C1 19592720 PYLFDCFMOYSXDN-SNVBAGLBSA-N 287.319 0.885 0 40 CCAB CN(Cc1n[nH]c2c1CCCC2)C(=O)[C@H]1CCNC1 19746219 FSLVSDGFTNCDIR-JTQLQIEISA-N 262.357 0.856 0 40 CCAB O=c1cc(Oc2ccc(N3CCNCC3)cc2)nc[nH]1 164589797 XBWPWRDOVBXBJN-UHFFFAOYSA-N 272.308 0.972 0 40 CCAB O=C(COc1ccc(Cl)cc1)N[C@@H]1C[C@H](O)[C@@H](CO)C1 107286658 RJRQGUGPYMOEMO-CDMKHQONSA-N 299.754 0.967 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cc2c(nn1)CCCC2 1888850300 LSSSJSOBEXPTHS-JTQLQIEISA-N 295.364 0.272 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2cc(-n3ccnc3)ncn2)C1 1888854587 DPASRRFSEXEMHN-GFCCVEGCSA-N 276.275 0.066 0 40 CCAB CN1N=C(C(=O)N2CCCC[C@H]2CC(=O)O)CCC1=O 38026516 ZDNLJAGVBSFULG-VIFPVBQESA-N 281.312 0.450 0 40 CCAB CCCC[C@H](NC(=O)[C@@H](C)O)C(=O)O[C@@H](C)C(=O)O 2060999901 ONDPTZWKTQLBRH-VGMNWLOBSA-N 275.301 0.059 0 40 CCAB COc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1 11905175 NBFPYUVBTHVRLS-UHFFFAOYSA-N 289.291 0.574 0 40 CCAB COc1cccc(C(=O)N2CCN([C@H](C)C(=O)O)CC2)c1 20180679 MMXIPFKRVJSCRV-LLVKDONJSA-N 292.335 0.926 0 40 CCAB O=C(NCc1nnc2n1CCC2)c1ccc2c(c1)OCO2 40817187 GTWMLSDRIRFPMB-UHFFFAOYSA-N 286.291 0.883 0 40 CCAB C[C@@H](O)CNS(=O)(=O)c1ccc(C(=O)O)cc1 32627691 XLQRMFVBYXXSRR-SSDOTTSWSA-N 259.283 0.044 0 40 CCAB in-vitro Cn1ncc(I)c1C(=O)NC1CC1 2763020 IKHKDTPOIXPSMI-UHFFFAOYSA-N 291.092 0.917 0 40 CCAB CN(C(=O)CN)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 79390815 UEAYOIYYAQLFEQ-SNVBAGLBSA-N 271.361 0.803 0 40 CCAB CCCCNC(=S)N[C@]1(C)CCS(=O)(=O)C1 4304769 OZTAHKUUMXWMAE-SNVBAGLBSA-N 264.416 0.828 0 40 CCAB C[C@H]1CC[C@H](C(N)=O)CN1c1ncnc2c1cnn2C 42740197 NFBHXWXNMKNEET-IUCAKERBSA-N 274.328 0.454 0 40 CCAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CNC(N)=O 8312295 BFWZQMVKAMHPMY-UHFFFAOYSA-N 292.339 0.369 0 40 CCAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 9233673 LHIVSLNTQURQMU-NSHDSACASA-N 292.335 0.898 0 40 CCAB Nc1ccc(S(=O)(=O)Nc2nncs2)cc1 1667535 ATEAASNFYTUARU-UHFFFAOYSA-N 256.312 0.921 0 40 CCAB CSC[C@@H](NS(=O)(=O)c1c(C)noc1C)C(=O)O 53993800 KATRKAFIEMPZGS-SSDOTTSWSA-N 294.354 0.386 0 40 CCAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCC1 102227019 RFTIHCVGTDWYJD-AOOOYVTPSA-N 250.298 0.394 0 40 CCAB O=C(O)C12[C@H]3C4[C@@H]1[C@@H]1[C@H]2[C@H]3C1(Br)C41OCCO1 104067988 ZGOHSJGPNWPPHD-ZOHCTDSDSA-N 299.120 0.699 0 40 CCAB NC(=O)CCN1C(=O)NC2(CCCCCC2)C1=O 24089789 YVKZDXCMOMKGRB-UHFFFAOYSA-N 253.302 0.507 0 40 CCAB C[C@H]1CN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CCO1 10897016 ICGMINVXOIZBGE-JTQLQIEISA-N 298.364 0.919 0 40 CCAB Cn1nc(C(=O)Nc2ccc(F)cc2C(=O)O)ccc1=O 36979642 CBDLECXKZHLOEO-UHFFFAOYSA-N 291.238 0.870 0 40 CCAB Cn1cc(CN[C@@H]2CCCN(c3ncccn3)C2)cn1 37090063 INYPSZVIQHCQAX-CYBMUJFWSA-N 272.356 0.969 0 40 CCAB COC[C@H](CCO)NS(=O)(=O)c1sccc1OC 95443854 FFJKKYVLWQNZER-QMMMGPOBSA-N 295.382 0.432 0 40 CCAB CN1CC[C@@H](NC(=O)[C@@H]2CSc3ccccc3O2)C1=O 97002351 DVVFVLKIPUXVCD-KOLCDFICSA-N 292.360 0.887 0 40 CCAB CCN(CC)C(=O)CN1C(=O)NC2(CCCC2)C1=O 5292939 CQJMVGZHJYKMFY-UHFFFAOYSA-N 267.329 0.719 0 40 CCAB Cn1c(=O)n(CC(=O)N2CCSC2)c2ccccc21 65535534 VCDKIZXTFLXTRY-UHFFFAOYSA-N 277.349 0.873 0 40 CCAB C[C@H]1CCc2c(sc3[nH]c(=O)c(=O)n(N)c(=N)c23)C1 26895444 LBCYIPKVCLNMRN-YFKPBYRVSA-N 278.337 0.069 0 40 CCAB CC(C)OCCCNC(=O)C(=O)NC[C@@H]1CCCO1 4591999 QREYIBFSYXQNPN-NSHDSACASA-N 272.345 0.213 0 40 CCAB Cn1c(=O)c2[nH]c(NCc3ccccc3)nc2n(C)c1=O 4679352 FEUMMCAKDXMNOR-UHFFFAOYSA-N 285.307 0.572 0 40 CCAB biogenic C[C@@H](Cn1cncn1)NC(=O)NCCN(C)C1CCCC1 72274061 ZCWDBTCPUQKITR-LBPRGKRZSA-N 294.403 0.840 0 40 CCAB CNC(=O)CCNS(=O)(=O)c1ccc(F)cc1 9342460 HIJWAPBGDDQUMU-UHFFFAOYSA-N 260.290 0.240 0 40 CCAB C[C@H]1CN(c2cc(N3CCC[C@@H]3CO)ncn2)CCO1 72276037 VQMOHCHDMLDJKJ-NWDGAFQWSA-N 278.356 0.663 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)Cc1cnn(C)c1)C2 72280629 LWDZUYOHOXQJJD-LBPRGKRZSA-N 273.340 0.599 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCc2ccccc21 15632862 NLYWDQRQQWDGON-UHFFFAOYSA-N 271.276 0.126 0 40 CCAB C[C@@H](NC(=O)Nc1ccc(C(=O)O)cc1)C(=O)O 16032433 OIHWPSQEWUKPIN-ZCFIWIBFSA-N 252.226 0.979 0 40 CCAB Cc1nc(S(=O)(=O)N[C@H]2CCCN[C@H]2C)cn1C 91496863 IJKAQMYCTVIHIH-WPRPVWTQSA-N 272.374 0.147 0 40 CCAB C[C@H](Sc1nnnn1C(C)(C)C)C(=O)N1CCNC1=O 8324638 OIKARPNBBNHHIM-ZETCQYMHSA-N 298.372 0.461 0 40 CCAB CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)N(C)C(C)C 72018995 KAJVSTOHLNLXKT-NSHDSACASA-N 292.401 0.989 0 40 CCAB Cc1nccc(CNC(=O)c2ccc(C)[nH]c2=O)n1 75120677 HVNAHLZHLOHSCB-UHFFFAOYSA-N 258.281 0.712 0 40 CCAB CC(C)Oc1ccc(C(=O)N2CCN(CCO)CC2)cn1 75572439 NQVPHJQIMGBWGA-UHFFFAOYSA-N 293.367 0.619 0 40 CCAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CNCCO1 43800990 RDTNKWIIZDZRMH-GFCCVEGCSA-N 264.281 0.020 0 40 CCAB COC(=O)[C@H]1CCN(C(=O)c2ccon2)C[C@@H]1C 187882267 COTQMYYZLPBSIF-IUCAKERBSA-N 252.270 0.946 0 40 CCAB Cc1ccsc1[C@H](O)CNC(=O)C(=O)Nc1ccon1 70635782 QZZMZZZUSDYGPD-MRVPVSSYSA-N 295.320 0.833 0 40 CCAB COCCc1nsc(N2C[C@@H](C(N)=O)CC[C@H]2C)n1 215606202 ZTXQTVCOYPWRCF-BDAKNGLRSA-N 284.385 0.817 0 40 CCAB CNc1c(Cl)cncc1S(=O)(=O)N1CCOCC1 72210772 PQYQTYYVXNUISL-UHFFFAOYSA-N 291.760 0.798 0 40 CCAB COCCO[C@H]1COCCN(C2CCN(C)CC2)C1 85436034 PPBHCPWIKJRQEH-CQSZACIVSA-N 272.389 0.444 0 40 CCAB biogenic,in-vitro Cc1n[nH]c(C)c1C(=O)N[C@@H]1CCc2n[nH]c(=O)cc2C1 225785594 VRGHJTFFNHAORF-SNVBAGLBSA-N 287.323 0.397 0 40 CCAB O=C(COc1ccccc1F)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468961 XTDHWPUKYDOJOS-HOSYDEDBSA-N 283.299 0.453 0 40 CCAB NCc1nnc2c(=O)n(-c3ccccc3F)ccn12 96516540 KCZJXQILKYGIDS-UHFFFAOYSA-N 259.244 0.478 0 40 CCAB O=C1CC[C@]2(CCCN(C(=O)[C@H]3CCCO3)CC2)N1 96217629 WSXCXVKBKJGEHP-RISCZKNCSA-N 266.341 0.827 0 40 CCAB NC(=O)[C@H]1C[C@@H](O)CN1CCSc1ccccc1 96410569 PELHMWISLKHRDT-ZYHUDNBSSA-N 266.366 0.699 0 40 CCAB O=C(O)CNC(=O)c1cc2c([nH]c1=O)CCCC2 238199501 QSZUAKCVMFKTGH-UHFFFAOYSA-N 250.254 0.068 0 40 CCAB CC(=O)N1CCOC[C@]2(C1)CN(C1CCOCC1)CCO2 96229523 WLMIMSCFGLZJCQ-HNNXBMFYSA-N 298.383 0.115 0 40 CCAB c1cnc(N2CCC3(C2)CN(c2ncccn2)C3)nc1 96202579 OPDNHCBLFOIMOM-UHFFFAOYSA-N 268.324 0.983 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2cccnc2)[C@H]1O 257261198 LGDCYMHTJUORBC-IJLUTSLNSA-N 250.298 0.740 0 40 CCAB Cc1c[nH]c([C@H]2CCN(C(=O)Cn3ccnc3)C2)n1 257226687 FLRITLINZOOTEI-NSHDSACASA-N 259.313 0.931 0 40 CCAB CCn1ncc(CNc2cc(C(N)=O)n(C)n2)c1F 256052211 MJEUFVJEWWJKRK-UHFFFAOYSA-N 266.280 0.487 0 40 CCAB C[C@H](N=c1ccc2nncn2[nH]1)C(C)(C)CN(C)C 581707389 TXTMOOGFJHTRQN-JTQLQIEISA-N 262.361 0.934 0 40 CCAB CCNC(=O)CNS(=O)(=O)Cc1ccccc1F 69350773 IWWGIAVEUKXDFR-UHFFFAOYSA-N 274.317 0.381 0 40 CCAB Cc1nn(C)c2ncc(C(=O)NCc3cnn(C)c3)cc12 56208798 AWNOJEKIVWISOB-UHFFFAOYSA-N 284.323 0.940 0 40 CCAB CCOCCC1(CNC(=O)c2n[nH]c(=O)[nH]2)CCCC1 84801241 YNXNGFAVSGBFOB-UHFFFAOYSA-N 282.344 0.815 0 40 CCAB COCCNC(=O)NCc1nn(C)c2c1CCCC2 96099180 JELHDBKZGCVCMX-UHFFFAOYSA-N 266.345 0.745 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)C(=O)O)cc1 1726528 NJLHPTMXCDYNMR-QMMMGPOBSA-N 286.309 0.456 0 40 CCAB CCc1noc(CN2C(=O)[C@H]3CCCCN3C2=O)n1 95348866 IMYDCGNXIPBXPP-MRVPVSSYSA-N 264.285 0.949 0 40 CCAB CN1CCO[C@H](C(=O)Nc2ccc(O)cc2F)C1 96500965 BFNDMZHJCVPBHG-NSHDSACASA-N 254.261 0.800 0 40 CCAB O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5900859 WDLZLDCHNFCMRT-ZJUUUORDSA-N 252.295 0.382 0 40 CCAB Cc1ccnc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889065400 NJVBUGVHPIVKAW-NSHDSACASA-N 262.313 0.269 0 40 CCAB CC(C)CCNC(=O)CN1C(=O)N[C@H](C(C)C)C1=O 14673604 KFDKYUJKFLAJOD-LLVKDONJSA-N 269.345 0.725 0 40 CCAB COc1ccc(NS(=O)(=O)N(C)C)cc1OC 6625039 OKDGVOUITUAMGL-UHFFFAOYSA-N 260.315 0.922 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC1CCCC1 32870440 ZNUCWAXDKZYTGV-UHFFFAOYSA-N 265.313 0.363 0 40 CCAB COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1cnco1 2056225022 UIVXFRKWPAOBAA-RNCFNFMXSA-N 279.296 0.042 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@H](O)c2ccc(C)o2)no1 49026900 BADAUQAKFFYLET-VIFPVBQESA-N 293.279 0.673 0 40 CCAB O=C(C1CN(c2nnc(C3CC3)s2)C1)N1CCOCC1 2298187963 OUAOFLZRCMQXDP-UHFFFAOYSA-N 294.380 0.711 0 40 CCAB Cn1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)n1 13667846 KYLGEHSNIAMEJN-UHFFFAOYSA-N 270.248 0.556 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2F)C1 50241751 HDBPSXWOXNQNIZ-MRVPVSSYSA-N 262.281 0.687 0 40 CCAB CON(C)C(=O)[C@@H]1CC[C@@H](C(F)(F)F)NC1=O 30671935 URUAZNKBCWLSEV-RITPCOANSA-N 254.208 0.463 0 40 CCAB CCN(C(=O)CN(C)S(C)(=O)=O)c1ccccc1 40506400 PHIJSDUXWHUYHV-UHFFFAOYSA-N 270.354 0.931 0 40 CCAB COc1ccc(S(=O)(=O)NCc2nncn2C)cc1 32778054 LAOBGCFCYFHGMC-UHFFFAOYSA-N 282.325 0.302 0 40 CCAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCCCC1 102402756 VLOQFVLEESKUHQ-VXGBXAGGSA-N 276.336 0.950 0 40 CCAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccco1 102700476 OMBBIJFAHUAFSE-VXGBXAGGSA-N 288.303 0.847 0 40 CCAB O=C1CC[C@@H](NC(=O)CCCOc2ccccc2)C(=O)N1 89754646 IFIZLTXMCRWGQC-GFCCVEGCSA-N 290.319 0.767 0 40 CCAB C[C@H](NC(=O)NCC(F)(F)F)c1nncn1C 46908036 YHEVKTIPBRKFJD-YFKPBYRVSA-N 251.212 0.738 0 40 CCAB C[C@H]1COCCN1C(=O)NCCc1cnn(C)c1 46993622 UGVBQPRLSINEBD-JTQLQIEISA-N 252.318 0.393 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)Nc1nccs1 12397391 ZZRNONAKLJKFNN-UHFFFAOYSA-N 252.255 0.827 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)N2CCC[C@H](C(=O)O)C2)C1 37436281 OYSXYGNSAZSMIX-RYUDHWBXSA-N 282.340 0.568 0 40 CCAB COCCNC(=O)NC(C)(C)CCS(C)(=O)=O 79112113 CQXBNBKCUCRNBS-UHFFFAOYSA-N 266.363 0.145 0 40 CCAB CCOC(=O)C1(C(=O)OCC)NC(=O)C[C@@H]1CC 2036224 RBLIOZQRPLHAGN-QMMMGPOBSA-N 257.286 0.398 0 40 CCAB CC[C@@H](CO)NC[C@@H](O)COc1ccc(C(C)=O)cc1 2684801 BJZSKZVIWNGLGH-UONOGXRCSA-N 281.352 0.989 0 40 CCAB CCCc1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)[nH]n1 22830284 ZOMVRBSZMMOAAL-LURJTMIESA-N 268.273 0.102 0 40 CCAB CCNC(=O)NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 7046828 RZNWAATZZNDXES-UHFFFAOYSA-N 295.339 0.542 0 40 CCAB CCOC(=O)c1ccc(OC)c(S(N)(=O)=O)c1 25044421 QVTXPYBQKJOBMX-UHFFFAOYSA-N 259.283 0.519 0 40 CCAB CC1(C)CCCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 106897933 YTVKUXUIYJYWFU-WDEREUQCSA-N 261.387 0.656 0 40 CCAB C[C@@H]1CCC[C@@H](NC(=O)Cn2ccc(=O)n(C)c2=O)C1 25274502 PJQAWXDBWQRDLW-GHMZBOCLSA-N 279.340 0.242 0 40 CCAB Cc1cccc(NC(=O)/C=c2\c(O)nc3ncnn23)c1 9287442 GVWSQXXPCQBGQI-UXBLZVDNSA-N 269.264 0.276 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)Nc2ccncc2)CC1 44967588 GHPQSBZYKMJYPJ-UHFFFAOYSA-N 298.368 0.627 0 40 CCAB COc1ccc(CC(=O)NCc2nnn[nH]2)cc1OC 44929497 SBKYAXJBZHFEJQ-UHFFFAOYSA-N 277.284 0.076 0 40 CCAB C[C@@H]1CN(C(=O)Cc2nc3ncccn3n2)C[C@H]1N(C)C 84714299 BAJZCBVSFUHNGM-GHMZBOCLSA-N 288.355 0.075 0 40 CCAB CC[C@H](O)CN(CC(=O)NC(=O)NC)c1ccccc1 58329818 FOWONZUXJJAJEG-LBPRGKRZSA-N 279.340 0.720 0 40 CCAB Cc1cc2n(n1)C[C@@H](CNCc1nncn1C)CN2 58313619 CBWQUPFIZBJKHG-JTQLQIEISA-N 261.333 0.152 0 40 CCAB COCCNS(=O)(=O)c1cc(OC)c(OC)cc1C 27967684 SKFDVFUVWTZZSF-UHFFFAOYSA-N 289.353 0.937 0 40 CCAB COc1ccc(S(=O)(=O)NCC[C@@H](C)N)cc1 63170867 UMRMLPZTNAUZNC-SECBINFHSA-N 258.343 0.711 0 40 CCAB Cc1nn(C)c2ncc(NC(=O)[C@@H](C)S(C)(=O)=O)cc12 45768059 UVGSXAMEDAOVBZ-MRVPVSSYSA-N 296.352 0.648 0 40 CCAB COCCOc1ccc(NC(=O)c2nccnc2N)cn1 36833672 YZZJYQUSSHFRDN-UHFFFAOYSA-N 289.295 0.731 0 40 CCAB C[C@H](Cn1cccn1)NCC(=O)NC1CCOCC1 62768651 RGBLMTKCEDUIMF-LLVKDONJSA-N 266.345 0.156 0 40 CCAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)O)C1=O 3887512 ZKHNBYAHACZYSW-CYBMUJFWSA-N 262.265 0.928 0 40 CCAB C[C@@H]1CCCC[C@@]12NC(=O)N(CCS(C)(=O)=O)C2=O 49001949 WIRBBRYNQUPXIX-BXKDBHETSA-N 288.369 0.532 0 40 CCAB CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1ncc[nH]1 89948784 TTXSBAYGRVUACE-QWRGUYRKSA-N 286.401 0.559 0 40 CCAB O=C(O)CSCC(=O)NCc1ccc2c(c1)OCO2 4324763 JFPVLTFNFLIBDA-UHFFFAOYSA-N 283.305 0.849 0 40 CCAB Cc1ccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)cc1 20156423 OUIDHRXDVCZAQW-UHFFFAOYSA-N 260.249 0.461 0 40 CCAB CN1C(=O)S[C@@H](N(CC(N)=O)c2ccccc2)C1=O 4450727 XMIXCXOPUFDPHS-LLVKDONJSA-N 279.321 0.630 0 40 CCAB O=C1CN(C(=O)c2cc[nH]c(=O)c2)[C@@H]2CCCC[C@@H]2N1 98020278 YNYSMAAWNMMTBO-WDEREUQCSA-N 275.308 0.258 0 40 CCAB C[C@H](SCc1n[nH]c(=O)[nH]1)C(=O)Nc1nccs1 6731622 DJYKBLQGIVWHJN-YFKPBYRVSA-N 285.354 0.815 0 40 CCAB Cn1cc([C@@H]2CCCN2CC(=O)N2CCOCC2)cn1 71797277 YDJSBHJQLUBTLH-ZDUSSCGKSA-N 278.356 0.416 0 40 CCAB CC[C@H](C)[C@H](NS(=O)(=O)c1c(C)noc1C)C(N)=O 95950188 DMFNWYHBPMMVMV-RCOVLWMOSA-N 289.357 0.470 0 40 CCAB CNS(=O)(=O)CCCS(=O)(=O)Cc1ccccc1 69809357 FKOWDPCPFFEXFQ-UHFFFAOYSA-N 291.394 0.541 0 40 CCAB CC1(C)[C@H](C(N)=O)CC[C@]1(C)[C@H]1NC(=O)NC1=O 26441773 RVTGANPITYTGJN-DJOAAKCGSA-N 253.302 0.122 0 40 CCAB CNCCCNCc1ccccc1OCC(=O)O 62718509 HEBAWGQOSQFRME-UHFFFAOYSA-N 252.314 0.849 0 40 CCAB CS(=O)(=O)N1CC[C@]2(C1)C(=O)Nc1ccccc12 65248774 WSOZJSQBEMTXJR-GFCCVEGCSA-N 266.322 0.542 0 40 CCAB Cc1ncn(CC(=O)NC[C@H]2CCCO2)c(=O)c1C 188257525 AXSZWNCWKPLLEC-LLVKDONJSA-N 265.313 0.155 0 40 CCAB CS(=O)(=O)NCCOC(=O)c1cccc2cn[nH]c12 78984817 BCHLFLHYDJPHJH-UHFFFAOYSA-N 283.309 0.269 0 40 CCAB O=C1O[C@H]2C[C@@H]1N(C(=O)c1ccc3nsnc3c1)C2 75162470 ZLLLGLCZJSRTOK-XVKPBYJWSA-N 275.289 0.831 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 89937886 DMQNCFCYPADQGJ-SUNKGSAMSA-N 297.424 0.603 0 40 CCAB CC(=O)Nc1nnc([C@@H](O)[C@H](O)c2ccc(N)cc2)s1 85399079 FIXNXBLTNZDBDY-ZJUUUORDSA-N 294.336 0.846 0 40 CCAB O=c1c2cccc(F)c2ncn1CCN1CCOCC1 43089260 OAAAAIRRTFLBTA-UHFFFAOYSA-N 277.299 0.868 0 40 CCAB COCC[C@@](C)(O)CNC(=O)COc1ccccc1OC 231682964 WTNUHAPCXSKKIR-OAHLLOKOSA-N 297.351 0.978 0 40 CCAB CS(=O)(=O)C[C@@]1(c2ccccc2F)OC[C@H](CO)O1 96531697 LVXDHBJWHDLWGL-JOYOIKCWSA-N 290.312 0.431 0 40 CCAB COC[C@@H]1CN(Cc2cnn(C)c2)Cc2cn(C)nc21 96059806 IXQCPEGIYLFKRX-ZDUSSCGKSA-N 275.356 0.899 0 40 CCAB CC(C)NC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)N(C)C)C1 96252846 QJDUXZVUYHRGPT-GMTAPVOTSA-N 269.345 0.282 0 40 CCAB CNC(=O)CN1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 96470458 LREYCEYDTLJFFG-HUUCEWRRSA-N 289.379 0.318 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)Cc2ccc(C)s2)CCO1 257208754 BNMHPPXAOQGSTL-CQSZACIVSA-N 296.392 0.963 0 40 CCAB CN(C)C[C@@]1(O)CCCN(C(=O)c2ncc[nH]2)CC1 257212683 CENFPLIJDMJNLY-CYBMUJFWSA-N 266.345 0.329 0 40 CCAB CNc1nccnc1[C@H]1CN(C(=O)c2cnco2)CCO1 257342003 ZMRNUMBOOKZNAE-SNVBAGLBSA-N 289.295 0.720 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1c1cncc(-c2cc[nH]n2)n1 257343391 ZSUZIOVBUUJYEK-LBPRGKRZSA-N 293.352 0.963 0 40 CCAB Cn1cc(-c2noc(CNC(=O)c3cc[nH]n3)n2)cn1 390830976 OSLSGUJCPIDMIT-UHFFFAOYSA-N 273.256 0.123 0 40 CCAB C[C@H]1CCCCN1C(=O)C1CN(C(=O)c2cnccn2)C1 70841266 PUNFYTBHDBVNBJ-NSHDSACASA-N 288.351 0.950 0 40 CCAB CCONC(=O)[C@H](C)n1nnc(-c2ccccc2)n1 79429847 WMHBPBNUGKDISO-VIFPVBQESA-N 261.285 0.969 0 40 CCAB C[C@@H](O)CC(C)(C)CNS(=O)(=O)c1c[nH]cn1 96010018 ORUIUKWFJBVGGZ-MRVPVSSYSA-N 261.347 0.485 0 40 CCAB Oc1c(-n2cncn2)cnn1-c1ccc(Cl)nn1 5763746 MSHIKRYGNBHYSH-UHFFFAOYSA-N 263.648 0.602 0 40 CCAB C[C@H](CO)NC(=O)c1cn(CC2CCCCC2)nn1 11873626 GZHNTYYJYVJSJE-SNVBAGLBSA-N 266.345 0.969 0 40 CCAB COCC(=O)NCC[C@@H]1CCCCN1Cc1cnn(C)c1 19748906 MFOWRWRCNUZEFW-AWEZNQCLSA-N 294.399 0.927 0 40 CCAB COCCNC(=O)NCC1CCN(C2CCOCC2)CC1 225566004 PZPQYDNXHOUMDE-UHFFFAOYSA-N 299.415 0.823 0 40 CCAB CN(CCOc1ccc(Cl)cc1)C(=O)CNC(N)=O 6542882 LWHYSTFSLUVZCT-UHFFFAOYSA-N 285.731 0.846 0 40 CCAB Cc1cccc(C)c1N[C@H]1CS(=O)(=O)C[C@H]1O 4132995 AXBUVHKPVYDFOB-WDEREUQCSA-N 255.339 0.873 0 40 CCAB CC1CC(C(=O)N2CCC3(CC2)OCC(=O)N[C@H]3C)C1 1565551423 QDBAJLSOALVKDH-CXQJBGSLSA-N 280.368 0.929 0 40 CCAB COC(=O)[C@@H](O)CNC(=O)OCc1ccccc1 35898655 FRQPMIDWJDBNJL-JTQLQIEISA-N 253.254 0.447 0 40 CCAB COc1ccc(Br)cc1CNn1nnnc1N 359463 WEANQFIJUITAPD-UHFFFAOYSA-N 299.132 0.770 0 40 CCAB COc1ccc(S(=O)(=O)n2nc(O)cc2N)cc1 32935055 SENVTPPWWPBGJU-UHFFFAOYSA-N 269.282 0.417 0 40 CCAB CCOC(=O)CN(CCOC)C(=O)[C@@H](C)n1cccn1 76394856 CNKIGVMWRYUDKD-LLVKDONJSA-N 283.328 0.482 0 40 CCAB CCNC(=O)CSc1nncn1-c1ccc(OC)nc1 78412818 HNZNVSCOKPDCEI-UHFFFAOYSA-N 293.352 0.899 0 40 CCAB CCc1nc(CN2CCC[C@H](CS(N)(=O)=O)C2)no1 79311449 BNGZLZHPUCMXQL-VIFPVBQESA-N 288.373 0.133 0 40 CCAB C[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)O 2564495 JBGCVTHXXTVYIP-ZJUUUORDSA-N 294.307 0.891 0 40 CCAB COC(=O)CCCC[C@H]1SC[C@@H](NC(=O)OC)[C@@H]1O 4039052 BZRYTBMRVXHPPB-KKZNHRDASA-N 291.369 0.921 0 40 CCAB biogenic Cc1ccc(-n2nnc(C(=O)N3CCOCC3)c2N)cc1 4984879 BLZXJDDCUKKMIQ-UHFFFAOYSA-N 287.323 0.630 0 40 CCAB O=C1[C@H]2C(O)[C@H]3C(=O)[C@@H]4[C@H]5C=C[C@@H]6C5C5[C@@H]([C@H]2[C@H]3[C@@H]54)[C@H]16 104291412 BUXVXPFIGQLURW-RBMUKOFNSA-N 268.312 0.531 0 40 CCAB CSC[C@H](C(=O)O)N1C(=O)[C@H]2CCCC[C@H]2C1=O 19229860 VUSVLCRDPBARIH-HRDYMLBCSA-N 271.338 0.978 0 40 CCAB in-vitro NC(=O)CCn1cnc2ccc(Cl)cc2c1=O 12592089 KOXUHIDZKQPJLC-UHFFFAOYSA-N 251.673 0.925 0 40 CCAB CCCNC(=O)c1cccc(S(=O)(=O)NC)c1 28493706 SOTXCLRZWQHFKE-UHFFFAOYSA-N 256.327 0.735 0 40 CCAB CC(C)(C)OC(=O)N1CC(=O)N[C@H]2CNCC[C@H]21 57219253 SHYRWTGDWRQYRC-DTWKUNHWSA-N 255.318 0.084 0 40 CCAB CCC(C)(C)NC(=O)CN1CCCC[C@H]1C(N)=O 44871683 GILDCPIOZBOMCL-JTQLQIEISA-N 255.362 0.631 0 40 CCAB COC(=O)CSc1nc2ccccc2c2nnnn12 58046902 FYUXXLVWAJEGDJ-UHFFFAOYSA-N 275.293 0.938 0 40 CCAB CNC(=O)CS(=O)(=O)Cc1nc2ccccc2nc1C 45346810 VKDHBAKZSWIUGM-UHFFFAOYSA-N 293.348 0.599 0 40 CCAB CNC(=O)NC(=O)CSc1ncn(-c2ccccc2)n1 11476053 HUVPJHQDGJHEBV-UHFFFAOYSA-N 291.336 0.815 0 40 CCAB Cc1cccc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)n1 29199633 VBQAEXOJDYRBNW-LLVKDONJSA-N 297.380 0.544 0 40 CCAB CC(C)N1C[C@H](C(=O)N(C)Cc2cnn(C)c2)CC1=O 46394426 CMEHSNLGRLCHQB-GFCCVEGCSA-N 278.356 0.635 0 40 CCAB Nn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O 11919817 WZOLYMFFPLURMR-UHFFFAOYSA-N 261.672 0.949 0 40 CCAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O 2616121 FXIGPASFALLPHG-LURJTMIESA-N 254.267 0.198 0 40 CCAB in-vitro COCCN1C[C@H](C(=O)N2CCCCO2)CCC1=O 12072438 CXHNTKDCRATALP-LLVKDONJSA-N 270.329 0.425 0 40 CCAB COc1ccc(CNC(=O)c2ccc(=O)n(C)n2)cc1 6378078 RFYHFDFZQUBJQP-UHFFFAOYSA-N 273.292 0.719 0 40 CCAB CC(C)CCNC(=O)C1CCN(S(C)(=O)=O)CC1 4687162 RMYQXPOKFGXUMH-UHFFFAOYSA-N 276.402 0.820 0 40 CCAB CCOC(=O)[C@](NCCOC)(NC(C)=O)C(F)(F)F 19708021 VVRDOEMRNPNCKJ-VIFPVBQESA-N 286.250 0.180 0 40 CCAB O=C1OC(c2ccccc2)=N/C1=C\NN1CCOCC1 4825339 PWJDOPIDVWTEGU-BENRWUELSA-N 273.292 0.668 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 6933430 KGWGQPMQYBTREE-UHFFFAOYSA-N 287.341 0.144 0 40 CCAB O=c1c2ccccc2nc2n1[C@@H]1CS(=O)(=O)C[C@H]1S2 67334681 VMJFUAZPWDJEIN-NXEZZACHSA-N 294.357 0.840 0 40 CCAB O=C(CSc1nncs1)NC[C@H]1CCCO1 7195122 QLFRQYPQFVKUNM-SSDOTTSWSA-N 259.356 0.925 0 40 CCAB Cn1ccnc1-c1ccc(NC[C@@H]2C[C@H](F)CN2)nn1 82091710 OTTIXNLHMMJHKT-UWVGGRQHSA-N 276.319 0.989 0 40 CCAB CC(C)=CC(=O)N1CCN(CCN2C(=O)CCC2=O)CC1 69812337 CVZWEXYGCDPSJK-UHFFFAOYSA-N 293.367 0.246 0 40 CCAB O=C(O)[C@H]1CCCCN1C(=O)COC[C@H]1CCCO1 95424209 KXMLBEOIKZSHEL-GHMZBOCLSA-N 271.313 0.648 0 40 CCAB C[C@H]1CN(C(=O)CN(C)CCCn2ccnc2)C[C@H](C)O1 95977333 HJQUWLSHHRYQOP-KBPBESRZSA-N 294.399 0.841 0 40 CCAB O=C(NCC1CC1)C1(NCCn2cncn2)CCCC1 85937365 FODWIFPELCEMBF-UHFFFAOYSA-N 277.372 0.707 0 40 CCAB CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O 74941243 GIUAKIAAHXJHIS-VIFPVBQESA-N 272.301 0.539 0 40 CCAB CC(C)[C@H](CNC(=O)NCc1cc[nH]n1)N1CCOCC1 89791363 BURFYBVOTPWFGC-ZDUSSCGKSA-N 295.387 0.566 0 40 CCAB CCCCCNC(=O)N1CCCN(C(N)=O)CC1 89953451 OLQNVGMGHFWLCW-UHFFFAOYSA-N 256.350 0.973 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)N2CCCCC2=O)C[C@H]1N(C)C 89937144 FBBBGIYBYRZBNK-JHJVBQTASA-N 281.400 0.796 0 40 CCAB Cc1n[nH]c([C@H]2CN(Cc3nccn3C)CCO2)n1 76047938 UTVSKLVUZFMUCH-SNVBAGLBSA-N 262.317 0.420 0 40 CCAB COC(=O)c1cc2c(nc1-c1cnn(C)c1)CCNCC2 306132125 KZLHLEKRMFOGBP-UHFFFAOYSA-N 286.335 0.957 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)NCc1ccco1 33764019 GWGDCKMYIXKSBO-DEKYYXRVSA-N 277.276 0.940 0 40 CCAB O=C(O)C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O 32628399 GTGJKPVEGYMXKS-QMMMGPOBSA-N 252.201 0.725 0 40 CCAB COC[C@@]1(C(=O)O)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218015941 JVLKTVVBKGMVGE-NTZNESFSSA-N 284.333 0.914 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)COC[C@@H]1CCCO1)C2 72279423 WXPZZKOASPDHNV-OLZOCXBDSA-N 293.367 0.818 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C(=O)N1CCNCC1)[C@@H](O)C2 216518405 UHJMLYDSMGHPOM-MJVIPROJSA-N 252.358 0.605 0 40 CCAB NC(=O)CCc1cccc([C@@H]2CCCN2CCO)n1 72360439 UZCZSTUUZVBELD-ZDUSSCGKSA-N 263.341 0.629 0 40 CCAB NC(=O)CNC(=O)CCC(=O)Nc1ccc(Cl)cc1 199420488 GWNBFTXDGRVOKI-UHFFFAOYSA-N 283.715 0.660 0 40 CCAB Cc1ccc(O[C@@H]2CCN(C(=O)c3cnccn3)C2)nn1 225425083 YSYKFWOLQVJUSC-LLVKDONJSA-N 285.307 0.869 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCCCN1 80995973 RSLDTRICNBVPJW-WDEREUQCSA-N 254.330 0.683 0 40 CCAB CN(CCC(=N)O)S(=O)(=O)N1CCCCCC1 332030824 RYQMWRVBSZVTBD-UHFFFAOYSA-N 263.363 0.964 0 40 CCAB Cc1cc(=O)n(CCNS(=O)(=O)c2cccs2)cn1 90592420 AOONSLTWPDLWAJ-UHFFFAOYSA-N 299.377 0.592 0 40 CCAB O=c1c(N2CCNCC2)nccn1-c1ccc(F)cc1 96530488 XDJFSXACNPCLAL-UHFFFAOYSA-N 274.299 0.781 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2occc2C)C1 92569464 ROVWDEUTSBLKQC-SNVBAGLBSA-N 286.353 0.742 0 40 CCAB CNC(=O)CN1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1 247950472 LREYCEYDTLJFFG-GJZGRUSLSA-N 289.379 0.318 0 40 CCAB CN(C)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1O 257261395 LHCULXMHOMECNA-VXGBXAGGSA-N 288.344 0.121 0 40 CCAB CNc1cc(C)nc([C@@H]2COCCN2C(=O)COC)n1 257258440 KTWFEJUVQHMMSF-JTQLQIEISA-N 280.328 0.373 0 40 CCAB Nc1nccnc1[C@H]1CN(C(=O)CN2CCCC2)CCO1 257331151 XRPOMYZLZXGFBM-LLVKDONJSA-N 291.355 0.055 0 40 CCAB CCCCS(=O)(=O)N1CC[C@@H](S(C)(=O)=O)C1 96025284 XXODSURPBVWHLH-SECBINFHSA-N 269.388 0.235 0 40 CCAB CSCC(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 575406608 ZAUSRZNCJGXLIB-IJLUTSLNSA-N 298.408 0.445 0 40 CCAB CCOCC(=O)N1CC(F)(F)C[C@@]2(CCN(C)C2=O)C1 585093480 YXTIFSIQJIEVIM-LBPRGKRZSA-N 290.310 0.739 0 40 CCAB O=C(O)CN1CCO[C@@](CO)(Cc2cccc(F)c2)C1 585276453 OWNZZGQTTWIEOU-AWEZNQCLSA-N 283.299 0.516 0 40 CCAB COC(=O)CNC(=O)c1ccc(Cn2cccn2)o1 32647871 HBTVUWFIQXBTFQ-UHFFFAOYSA-N 263.253 0.427 0 40 CCAB O=C(Cc1ccccn1)N1CCN(c2ncccn2)CC1 74723877 RLVGIWAANZAPBP-UHFFFAOYSA-N 283.335 0.763 0 40 CCAB CN(CC(F)(F)F)C(=O)N1CCO[C@H](CC(=O)O)C1 91296242 NILLVECAEIALJL-SSDOTTSWSA-N 284.234 0.776 0 40 CCAB CCOC(=O)CN(C)c1c(C)c(C)nc2ncnn12 95443195 YROGKEVGLMFVQM-UHFFFAOYSA-N 263.301 0.740 0 40 CCAB O=C(COc1ccccc1F)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468958 XTDHWPUKYDOJOS-JFGNBEQYSA-N 283.299 0.453 0 40 CCAB C[C@@H](O)CN1CCC(CN(C)C(=O)NC2CC2)CC1 95959778 BJVMYNXPRTYUKX-LLVKDONJSA-N 269.389 0.883 0 40 CCAB O=C1CN(C(=O)[C@@H]2CCCO2)[C@@H]2CCCC[C@H]2N1 89818773 JKUQTKWGPRUMFL-MXWKQRLJSA-N 252.314 0.435 0 40 CCAB O=C(O)c1cc(S(=O)(=O)NCCCO)ccc1F 35601021 HVZIMWKXISABLQ-UHFFFAOYSA-N 277.273 0.185 0 40 CCAB N=c1nc(N)nc2n1NC(c1ccccc1)=CS2 17120594 UPKGXINKIJUCHS-UHFFFAOYSA-N 258.310 0.988 0 40 CCAB Cc1ccc(O[C@H]2CCN(C(=O)N3CCOCC3)C2)nn1 225430962 GOIXGSJFBLNJAY-LBPRGKRZSA-N 292.339 0.690 0 40 CCAB O=C(N1CCOCC1)N1CC[C@H](Oc2cccnn2)C1 225418616 BGTIIGVOOWVTHK-NSHDSACASA-N 278.312 0.382 0 40 CCAB O=C([C@@H]1CCOC1)N1CC[C@@H](n2cc(C3CC3)nn2)C1 390826363 JAIJCMHRDYWIQE-VXGBXAGGSA-N 276.340 0.965 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)C1C[C@@H](C)O[C@H](C)C1 1548448000 CSKPBUXECMEBGB-PKZYVASSSA-N 256.346 0.293 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]21 1565552052 ZNZWHPFCMNLMOX-GHMZBOCLSA-N 256.321 0.809 0 40 CCAB CC1CC(C(=O)N2CCC3(CC2)CNC(=O)CO3)C1 1565544116 DKLQVIIGEVMSCR-UHFFFAOYSA-N 266.341 0.540 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)C1CCC1 2055729770 IWHHXVMHXXMTBI-SECBINFHSA-N 250.298 0.941 0 40 CCAB CCCC(=O)NCC(=O)NCc1nccc(N(C)C)n1 207978804 AXTNCZCQGIHNGK-UHFFFAOYSA-N 279.344 0.075 0 40 CCAB CC(C)=C[C@@H]1[C@H](C(=O)N2CCO[C@H](C(N)=O)C2)C1(C)C 50856263 ZVDRVZOVBAMGOI-GRYCIOLGSA-N 280.368 0.938 0 40 CCAB CCCn1nc(C(=O)N[C@@H]2CCCCNC2=O)ccc1=O 40521248 VIRMUNMZBQYENQ-SNVBAGLBSA-N 292.339 0.052 0 40 CCAB Cc1cccc(C2(C(=O)NCCNS(C)(=O)=O)CC2)c1 52998057 HWSDCOIHPKIKBV-UHFFFAOYSA-N 296.392 0.692 0 40 CCAB Nc1ccc(S(=O)(=O)CCN2CCOCC2)cc1 42193214 FBIYBTMCZDCXBU-UHFFFAOYSA-N 270.354 0.375 0 40 CCAB CCN(CC)C(=O)C[C@H](C)c1c(C)n(C)c(=O)n(C)c1=O 3846644 PEOCMDLHPGMSEZ-JTQLQIEISA-N 295.383 0.754 0 40 CCAB Cc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1C 4587531 VFSWYCIABRLYJU-RNJOBUHISA-N 253.298 0.154 0 40 CCAB COC(=O)[C@@H](CCCNC(=N)N)NC(=O)c1ccccc1 1594008 KAOMIKSYDXLMCD-LLVKDONJSA-N 292.339 0.221 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@H](C)N[C@@H](C)C1 109066827 GEDKOEKRBMZELZ-YUMQZZPRSA-N 272.374 0.397 0 40 CCAB CC(C)NC(=O)NC[C@]1(N2CCOCC2)CCSC1 44945339 RRXLMIWSZNETKO-CYBMUJFWSA-N 287.429 0.902 0 40 CCAB C[C@H](C(=O)NCc1ccnc(N(C)C)c1)S(C)(=O)=O 48103602 XANWLMRYMJGSGJ-SECBINFHSA-N 285.369 0.197 0 40 CCAB Nc1nccnc1C(=O)N1CCN(Cc2ccncc2)CC1 28694176 XBZZNJHYBVNRDZ-UHFFFAOYSA-N 298.350 0.412 0 40 CCAB COCCNC(=O)c1ccc2c(c1)CCN2C(C)=O 28650928 SJIPIHMQKFXJNZ-UHFFFAOYSA-N 262.309 0.972 0 40 CCAB CN(C)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1 3315523 PVNNAWPWKQDGFY-UHFFFAOYSA-N 292.335 0.768 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2ccc(C)o2)CC1 46448621 DOYDOQMVQODZJE-UHFFFAOYSA-N 279.340 0.528 0 40 CCAB C[C@@H]1CCCCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 11902721 DZOCBKRQOKTLLY-NXEZZACHSA-N 281.399 0.378 0 40 CCAB Cn1nnc2c1[C@H](COCc1ccccn1)CNC2 306129182 HWQXHGCMIGEORD-JTQLQIEISA-N 259.313 0.614 0 40 CCAB CCCNC(=O)NC(=O)Cn1nnnc1C(C)(C)C 49422835 PRORAYNUJJPQPI-UHFFFAOYSA-N 268.321 0.206 0 40 CCAB O=C(NCC(=O)N1CCCC[C@@H]1C(=O)O)c1ccccc1 19514952 MQLQPABSSCYWIP-GFCCVEGCSA-N 290.319 0.882 0 40 CCAB COCCCNS(=O)(=O)c1cccc2nonc12 13939057 FJFBJILLQLUPPF-UHFFFAOYSA-N 271.298 0.538 0 40 CCAB O=c1onc(-c2ccccn2)n1Cc1nnnn1C1CC1 95425888 DOZOZYIOTPXSQT-UHFFFAOYSA-N 285.267 0.268 0 40 CCAB COC(CNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)OC 4666876 LPEYGMYXSZYVTB-RKDXNWHRSA-N 259.302 0.613 0 40 CCAB O=C(O)CS(=O)(=O)c1cccc2nsnc12 4716684 ZFFUCOZVHYMKRD-UHFFFAOYSA-N 258.280 0.550 0 40 CCAB CCO[C@H](CC)C(=O)N1CCN(C[C@H](O)CC)CC1 71881766 WCGZDZSDRZXSRB-CHWSQXEVSA-N 272.389 0.717 0 40 CCAB CC(C)NC(=O)NC[C@@](C)(O)C(=O)OC(C)(C)C 97164766 ANPWFJBMOXVQIN-GFCCVEGCSA-N 260.334 0.787 0 40 CCAB C[C@]1(NC(=O)CCn2nc3ccccn3c2=O)CCOC1 89919486 GXPMDKXIXQCNTO-AWEZNQCLSA-N 290.323 0.181 0 40 CCAB CN1CCC[C@H](C(=O)N2CCS(=O)(=O)C(C)(C)C2)C1 89919577 RZOYFWFOLHZHIL-NSHDSACASA-N 288.413 0.364 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCc1ccccc1C 408707939 TUEQAEUAOJPNJS-GFCCVEGCSA-N 264.325 0.498 0 40 CCAB C[C@H](NC(=O)OC(C)(C)C)C1(NCC(=O)O)COC1 306145859 SUWFPZLYURMXME-QMMMGPOBSA-N 274.317 0.343 0 40 CCAB Cc1c(F)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 38314358 LFIVFMAMROTIED-UHFFFAOYSA-N 267.235 0.799 0 40 CCAB COC[C@](C)(O)CNC(=O)c1ccc(C(=O)OC)cc1 70643883 KHUYMUBMDKZUTL-CQSZACIVSA-N 281.308 0.600 0 40 CCAB CNc1cncc([C@H]2CCCN2S(C)(=O)=O)n1 72381699 SGQCXVHEVYUUEF-SECBINFHSA-N 256.331 0.615 0 40 CCAB COCCNC(=O)[C@@H](C)n1cc(Br)cn1 28224197 MNYAXAVJAMZPIL-SSDOTTSWSA-N 276.134 0.969 0 40 CCAB CCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2)o1 32627680 YKDMTLMVMWAJTD-UHFFFAOYSA-N 288.325 0.050 0 40 CCAB COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 45958154 AXRKITBZMOZFBS-VIFPVBQESA-N 277.276 0.984 0 40 CCAB Cc1ccc([C@H](C)NC(=O)Cn2ccc(=O)[nH]c2=O)o1 48234628 RHGLDBYAVYUDBW-VIFPVBQESA-N 277.280 0.315 0 40 CCAB O=S(=O)(CCNCc1cc[nH]c1)N1CCSCC1 86253265 SJLVOAQIIIFZJF-UHFFFAOYSA-N 289.426 0.483 0 40 CCAB O=C(COc1ccccc1)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468845 XZLMBQBOWVTERV-DMDPSCGWSA-N 265.309 0.313 0 40 CCAB COC(=O)[C@H]1CNC[C@H]1NC(=O)OCc1ccccc1 199784846 DSOZCTHYHKINTK-NWDGAFQWSA-N 278.308 0.674 0 40 CCAB CCCNC(=O)N[C@H]1CO[C@@H](CN2CCC(C)CC2)[C@@H]1O 514289310 PSRFYCAYKFUZOE-MELADBBJSA-N 299.415 0.556 0 40 CCAB biogenic,in-vitro O=C([C@H]1CCOC1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 96200473 FXIZNMQFNSHRRJ-IHRRRGAJSA-N 276.336 0.622 0 40 CCAB O=C(NC[C@@H](O)c1ccc(F)cc1)[C@@H]1CCCN1 95097972 QQZBAEQWKFAMRF-NWDGAFQWSA-N 252.289 0.727 0 40 CCAB Cc1nc2c(c(=O)n1Cc1cccnc1)CNCC2 96516485 FPBONWOOEJBBMZ-UHFFFAOYSA-N 256.309 0.641 0 40 CCAB CC(=O)N[C@@]12CNC[C@@H]1CCN(C(=O)OC(C)(C)C)C2 257236149 HAZLWPGRMFIVDR-SMDDNHRTSA-N 283.372 0.722 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(CN)CO 252516048 PQYUHIBDQDXRFX-TUAOUCFPSA-N 289.784 0.788 0 40 CCAB COC(=O)c1c(N)nc(O)c(Br)c1O 257197519 BWWFUTPQCMFSRQ-UHFFFAOYSA-N 263.047 0.624 0 40 CCAB CC(C)Cc1cc(C(=O)NCCS(C)(=O)=O)[nH]n1 72017751 VVOCWGKAAWCJFQ-UHFFFAOYSA-N 273.358 0.383 0 40 CCAB CC1CCC(NC(=O)CNC(=O)Cn2cncn2)CC1 48261620 IYOHGGVBEQXJQL-UHFFFAOYSA-N 279.344 0.089 0 40 CCAB O=C(/C=C/c1ccccc1)N[C@H]1CCC(=O)NC1=O 39172068 GFRCISPGHPMKRC-IOCXFXADSA-N 258.277 0.621 0 40 CCAB COC(=O)c1cc(N)ccc1N1CCC(C(N)=O)CC1 41081182 IDHUMTGGMHATTA-UHFFFAOYSA-N 277.324 0.757 0 40 CCAB O=C(N1CCOCC1)N1CCN(c2cnsn2)CC1 1889130352 MYWVJJICBLABSD-UHFFFAOYSA-N 283.357 0.112 0 40 CCAB CCOC(=O)[C@@H]1NC(=O)[C@H](C(=O)OCC)[C@@H]1C(C)C 5124387 ZBEUZDNADGQUJO-IVZWLZJFSA-N 271.313 0.499 0 40 CCAB c1nc(CN2CCN(c3cc4c(nn3)CCC4)CC2)no1 575607030 HZSLVOLWYLSOIP-UHFFFAOYSA-N 286.339 0.671 0 40 CCAB Cc1cc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)ncn1 1889098728 YPHGEECFEQHCRZ-NSHDSACASA-N 296.396 0.836 0 40 CCAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 4188058 XQMRTOHPXYYRQT-USZNOCQGSA-N 285.255 0.828 0 40 CCAB CC(=O)Cn1cnc2c(nnn2-c2cccc(C)c2)c1=O 5057002 WBIMMKORJGYDRK-UHFFFAOYSA-N 283.291 0.875 0 40 CCAB O=C1NCCN1C(=O)NCc1nccnc1-c1ccncc1 575619957 IBLGAYQGNNEWSI-UHFFFAOYSA-N 298.306 0.773 0 40 CCAB Cc1cccc(N2CC(C(=O)N3CCOCC3)C2)n1 2298183948 CGCMOUYUGSPZGM-UHFFFAOYSA-N 261.325 0.685 0 40 CCAB Cn1c(=O)n(CCC(=O)N2CCOCC2)c2ccccc21 40481066 KFPGGHKACKVRNI-UHFFFAOYSA-N 289.335 0.589 0 40 CCAB CCc1nnsc1C(=O)NCCN1C[C@@H](C)O[C@H](C)C1 40489485 UTZJHZGMWYTDAM-NXEZZACHSA-N 298.412 0.940 0 40 CCAB COc1ccc(NC(=O)CC[C@H]2NC(=O)NC2=O)cc1 33023470 JAFAVWDSWKCXLP-SNVBAGLBSA-N 277.280 0.622 0 40 CCAB O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NC1CC1 42022402 ICXMDMWETXFFLV-UHFFFAOYSA-N 285.303 0.537 0 40 CCAB O=C(O)c1cccc(CS(=O)(=O)N2CC[C@H](O)C2)c1 61710243 KZRPSZXCLKOGMY-NSHDSACASA-N 285.321 0.281 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@H](C)N2CCOCC2)cc1 24682083 GBBZRGSQNHOXEO-ZDUSSCGKSA-N 298.408 0.994 0 40 CCAB CN1CCCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926447 DQYGRMHIKHASHW-UWVGGRQHSA-N 254.330 0.507 0 40 CCAB CCN(CC)c1ncccc1CNC(=O)[C@@H]1CCC(=O)N1 12836479 RCRIXMMMDKCTIZ-LBPRGKRZSA-N 290.367 0.823 0 40 CCAB C[C@@H](CNC(=O)c1ccccc1SCC(N)=O)N(C)C 46272823 HPNZKWLQBDJYJN-JTQLQIEISA-N 295.408 0.944 0 40 CCAB O[C@H]1CCCC[C@@H]1NCCN[C@@H]1CCCC[C@@H]1O 22584137 ZVJVIJLBSOROFT-CRWXNKLISA-N 256.390 0.773 0 40 CCAB CNC(=O)NC(=O)CN(C)CCOc1cccc(F)c1 48580316 RCSSVYKHCWRZPH-UHFFFAOYSA-N 283.303 0.592 0 40 CCAB COCCNC(=O)COC(=O)c1ccccc1O 3512567 MOEQLWMPGYHIOV-UHFFFAOYSA-N 253.254 0.312 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)N1CCC(C(N)=O)CC1 49153718 OOFRTJGVEJQQAM-SNVBAGLBSA-N 279.344 0.179 0 40 CCAB C[C@H](C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1)n1cccn1 83927533 SNPHYGLWPOVCPQ-MCIONIFRSA-N 292.383 0.502 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 4618129 XWKQKNJCVBUKEN-UHFFFAOYSA-N 256.327 0.414 0 40 CCAB C[C@@H](NC(=O)Cn1cnnn1)c1ccc(F)c(F)c1 14575014 ZLCUKJHPSIALCG-SSDOTTSWSA-N 267.239 0.829 0 40 CCAB O=C(CCn1cnnn1)Nc1cccc(C(=O)O)c1 4744699 OZODLEQVJJPZPX-UHFFFAOYSA-N 261.241 0.400 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2cccc(F)c2)C1=O 4813715 YVKWSTVQZHHGTK-UXBLZVDNSA-N 278.239 0.891 0 40 CCAB Cc1cnn(C[C@H]2CN(Cc3nccn3C)CCO2)c1 69451575 YRFOKZLVFVALOZ-CYBMUJFWSA-N 275.356 0.826 0 40 CCAB CCc1noc([C@H](C)N2CCN([C@H]3CCOC3=O)CC2)n1 69433306 BVALFOKOUSGBND-QWRGUYRKSA-N 294.355 0.626 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN([C@H]2CCOC2=O)CC1 69629947 IPALHIWSELUFHC-RYUDHWBXSA-N 270.373 0.327 0 40 CCAB CC(C)CNC(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C 84544287 MLFYIQVTFUDPIP-SECBINFHSA-N 264.391 0.723 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)CCn2ccnn2)no1 72299058 ICWMXKCGCUNSER-SNVBAGLBSA-N 276.300 0.723 0 40 CCAB C[C@@H](Cn1cccn1)Nc1ncnc2c1cnn2CCO 97200177 KDCZRVWNCAHWPB-JTQLQIEISA-N 287.327 0.516 0 40 CCAB CO[C@@H]1CN(c2cc(C)nc3ncnn23)Cc2ccnn2C1 306141214 VONPTMBXKCTRNA-GFCCVEGCSA-N 299.338 0.664 0 40 CCAB CCN(CC)S(=O)(=O)c1cnccc1N1CCNCC1 72210639 IOTVDRUUHNQYKS-UHFFFAOYSA-N 298.412 0.522 0 40 CCAB COc1ccc(N2C(=O)[C@H](OC)[C@H]2C(=O)O)cc1 218276486 ONOFDFINXRKRNS-VHSXEESVSA-N 251.238 0.510 0 40 CCAB CS(=O)(=O)NCc1ccc(CN2CCOCC2)cc1 32811092 ZUUPJZMIULGMMO-UHFFFAOYSA-N 284.381 0.568 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)C(=O)O 218522464 QSYZRGCBUDMZIR-MDZLAQPJSA-N 283.349 0.678 0 40 CCAB COc1cc(C(=O)NCCn2nc(C)nc2C)ccn1 72398368 QBWZDWJNJVWIRS-UHFFFAOYSA-N 275.312 0.729 0 40 CCAB COC(CNC(=O)C(=O)N[C@H](C)c1ccccc1)OC 38717534 PIWKQZXMTLJLCB-SNVBAGLBSA-N 280.324 0.599 0 40 CCAB O=C(c1ncn[nH]1)N1CCc2nc3ccccn3c(=O)c2C1 225777594 USTWUXPFQWXYSB-UHFFFAOYSA-N 296.290 0.011 0 40 CCAB NC[C@@H]1CCN(Cc2ccc(F)cc2)S1(=O)=O 222537064 OAZCXWOIEXPVIJ-NSHDSACASA-N 258.318 0.689 0 40 CCAB NC(=O)[C@@H]1CC[C@@H](CNc2ncc(Cl)cn2)O1 96469549 YGZBRFYCMFGSBE-YUMQZZPRSA-N 256.693 0.575 0 40 CCAB Cc1cc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)no1 96462348 OMHAAASJHPVYSA-UHFFFAOYSA-N 272.326 0.632 0 40 CCAB CN(C)C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cnn(C)c1 96055756 SQJFGXWZQGSSEK-WDEREUQCSA-N 277.328 0.281 0 40 CCAB O=S(=O)(NC[C@@H]1CNCc2ccnn21)c1ccccc1 247301655 FETVRLAOJQWJEH-LBPRGKRZSA-N 292.364 0.506 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCc2cnn(C)c2C)[C@H]1O 257279334 OGCWTBNZOGACCA-YRGRVCCFSA-N 281.356 0.316 0 40 CCAB Cc1noc(C)c1C(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 257214141 CKSLGFQQTKXBBV-NQBHXWOUSA-N 290.323 0.982 0 40 CCAB CO[C@]1(COc2ccccc2C)CCN(CC(N)=O)C1 585274773 NLIAAKUPBHBUSX-OAHLLOKOSA-N 278.352 0.950 0 40 CCAB O=C1CCN([C@H]2CCCN(CC(F)(F)F)C2=O)CCN1 95431192 VIQBCBXQSMNVLE-VIFPVBQESA-N 293.289 0.362 0 40 CCAB C[C@H](OC(=O)c1cccnc1S[C@@H](C)C(N)=O)C(N)=O 5113231 UJEFLQCCULJRRE-BQBZGAKWSA-N 297.336 0.078 0 40 CCAB O=C(O)C1CCN(c2nc(O)c3c(n2)CCC3)CC1 19689652 CNEHWACFYVPAJX-UHFFFAOYSA-N 263.297 0.972 0 40 CCAB O[C@H](CN1CCC[C@@H]1Cn1cccn1)Cn1cccn1 106844472 NOCFNDYHVQQPLM-ZIAGYGMSSA-N 275.356 0.605 0 40 CCAB CC(C)OC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 107440616 RPEJTYOCSHRQLA-GAIPPQHRSA-N 263.293 0.745 0 40 CCAB C[C@@H]1CCCN(C(=O)CN2CCC(C(N)=O)CC2)C1 32758176 IVTTVSUVBAMREX-LLVKDONJSA-N 267.373 0.442 0 40 CCAB COCC[C@@](C)(O)CNS(=O)(=O)Cc1ccccc1 172662400 GVCSTPSQKDOWLR-CYBMUJFWSA-N 287.381 0.894 0 40 CCAB c1cnc([C@H]2CN(c3ncnc4[nH]cnc34)CCO2)cn1 2037844579 XUGZPFFTTSCVEY-SNVBAGLBSA-N 283.295 0.721 0 40 CCAB Cc1cc([C@@H](O)CNC(=O)C(=O)Nc2ccon2)c(C)o1 1565519776 OZCBIUNAMZZNAM-JTQLQIEISA-N 293.279 0.673 0 40 CCAB Cc1ccnc(N2CCN(Cc3noc(C)n3)CC2)n1 265564288 TURIDBFHHSHSOO-UHFFFAOYSA-N 274.328 0.799 0 40 CCAB CC(C)S(=O)(=O)N1CCN(c2cc(C#N)ccn2)CC1 48904233 FLEGEJJBOIRMCT-UHFFFAOYSA-N 294.380 0.813 0 40 CCAB Cc1cccc(C)c1OC[C@H](O)CN1C(=O)N[C@H](C)C1=O 40490200 IXKRRFADNZQVTC-VXGBXAGGSA-N 292.335 0.983 0 40 CCAB NC(=O)c1ccc(COC(=O)[C@@H]2CCS(=O)(=O)C2)cc1 32837678 VOHJGDCGGCTFRM-LLVKDONJSA-N 297.332 0.263 0 40 CCAB CCCNC(=O)CN(C)S(=O)(=O)c1cccnc1 41619016 MJUKOPZFQGDCAY-UHFFFAOYSA-N 271.342 0.228 0 40 CCAB O=S(=O)(NC1CC1)c1ccc2c(c1)OCCO2 173597 AAHLCGVSKOWLNP-UHFFFAOYSA-N 255.295 0.899 0 40 CCAB C=Cc1cc[n+](CCn2cc(C)c(=O)[nH]c2=O)cc1 1762432 PPDZRKSYRNGAAX-UHFFFAOYSA-O 258.301 0.476 0 40 CCAB COC(=O)C[C@@H](C)c1c(C)n(C)c(=O)n(C)c1=O 3846648 IVQSOAZGMDDUCN-SSDOTTSWSA-N 254.286 0.059 0 40 CCAB Cc1cccc(C)c1OC[C@H](O)CN1CCNC(=O)C1 23389859 AGHAEESCFPQRLW-CYBMUJFWSA-N 278.352 0.475 0 40 CCAB COc1ccc(NC(=O)C(=O)NC[C@H](C)O)cc1 3061055 XTNKZRCIOGPBOT-QMMMGPOBSA-N 252.270 0.131 0 40 CCAB biogenic CC(C)NC(=O)[C@H]1C[C@H]2CN(c3nncs3)C[C@H]1O2 107845343 MLPWQSJWNAIRAM-LPEHRKFASA-N 282.369 0.656 0 40 CCAB CC(C)OC(=O)[C@@H]1[C@H]2[C@H]3C=C[C@H](O)[C@@H]2C[C@H](O)[C@@H]1O3 104263094 MKDLWWZQFRZOGY-HNLCEGNFSA-N 268.309 0.249 0 40 CCAB CCONC(=O)CCc1nc2ccccc2c(=O)[nH]1 12569268 DTHLZSBXEAPKLG-UHFFFAOYSA-N 261.281 0.923 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1C 12506170 HEYLUDCGZDIEQI-PWSUYJOCSA-N 299.348 0.512 0 40 CCAB in-vitro CN(C)C(=O)c1cc(OCC(=O)N2CCCCC2)n(C)n1 57355343 UPCVABNCBPUQMW-UHFFFAOYSA-N 294.355 0.513 0 40 CCAB COc1c(CNCC(=O)NCc2ccco2)c(C)nn1C 58442160 NWWAUGRZWDGYDJ-UHFFFAOYSA-N 292.339 0.736 0 40 CCAB CCc1nc([C@H]2CCCN2CCS(C)(=O)=O)no1 72279405 YSOPYKMWUYXZTF-SECBINFHSA-N 273.358 0.814 0 40 CCAB Cc1ocnc1C(=O)O[C@@H](C)CN1CCOCC1 97107118 NKBAWJRHXBDHOL-VIFPVBQESA-N 254.286 0.861 0 40 CCAB CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)C(C)C)C2 306139260 STMDLMFTDOUSKR-NSHDSACASA-N 289.397 0.695 0 40 CCAB Cc1nnnn1-c1cccc(C(=O)NC[C@@H]2CCCO2)c1 71284233 HIXXGIRNQYYQJU-ZDUSSCGKSA-N 287.323 0.880 0 40 CCAB COc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1 6230511 DYHWTDUOWXFCMB-UHFFFAOYSA-N 254.271 0.614 0 40 CCAB CCn1cnnc1CNC(=O)N1CCCN(C(C)=O)CC1 65447712 IJBWCWGPXIFIJL-UHFFFAOYSA-N 294.359 0.062 0 40 CCAB COc1ccccc1S(=O)(=O)CC(=O)N1CCC1 65522089 GHIUCUXTQGWDTK-UHFFFAOYSA-N 269.322 0.701 0 40 CCAB CCN(C[C@H](O)CN)S(=O)(=O)c1ccc(F)c(C)c1 19685639 UAGGADSEIYFPSD-SNVBAGLBSA-N 290.360 0.464 0 40 CCAB C[C@@H]1CCCCN1C[C@H](O)CN1CCCNCC1 64876058 SUSQXUZYWOAAPZ-ZIAGYGMSSA-N 255.406 0.517 0 40 CCAB C[C@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(N)=O 5574326 YSNYACSNMPXMBB-ZETCQYMHSA-N 286.309 0.089 0 40 CCAB CCOC(=O)CCc1c(C)nc2ncnn2c1O 9489218 CISVCLWKBHPBBE-UHFFFAOYSA-N 250.258 0.634 0 40 CCAB COc1ccc(S(=O)(=O)NC(=O)C2CCOCC2)cc1 69602503 CKIUUYZSFPTYDE-UHFFFAOYSA-N 299.348 0.927 0 40 CCAB O=C(CCNCCn1cccn1)NC1CCCC1 71879194 OAYCUOUUPZBMMA-UHFFFAOYSA-N 250.346 0.922 0 40 CCAB COC(=O)NCCCC(=O)NCCN1CCC[C@@H](C)C1 69894054 OCJNWNSAJTYHGT-GFCCVEGCSA-N 285.388 0.971 0 40 CCAB CCOCCN1CCN(CCC(=O)N(C)C)C[C@@H]1C 69847195 IQIDLZLSEXEMTK-ZDUSSCGKSA-N 271.405 0.507 0 40 CCAB CCOc1ccc(C(=O)NC(CC)(CO)CO)cc1 95360841 FNSQQKFBYGGIGT-UHFFFAOYSA-N 267.325 0.949 0 40 CCAB CC(=O)N[C@@H](C)C(=O)N1CCC(c2cc(C)n[nH]2)CC1 95465399 WJUNZWNZZBMSOX-JTQLQIEISA-N 278.356 0.949 0 40 CCAB CCC(=O)N([C@@H](CC)CO)[C@H]1CCS(=O)(=O)C1 217345550 FPVYJVRFKOXQPI-UWVGGRQHSA-N 263.359 0.183 0 40 CCAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1CC(N)=O 72366600 QHZJZUVIZPWFSJ-CYBMUJFWSA-N 291.351 0.386 0 40 CCAB Cc1nc([C@@H]2CCCN(C(=O)CO)C2)cc(N(C)C)n1 72385959 VVFAWBFFURVUDD-LLVKDONJSA-N 278.356 0.549 0 40 CCAB CC(C)(C)OC(=O)[C@@H](C(=O)O)[C@@H](N)Cc1ccncc1 71610480 YHLCLOHHEMWMIK-WDEREUQCSA-N 280.324 0.994 0 40 CCAB Cn1ccnc1SCC(=O)NC[C@H]1CCCO1 31866609 FYNGBUSWQSOKLC-SECBINFHSA-N 255.343 0.807 0 40 CCAB CC(=O)N1CCC[C@H](Cc2cnc(C(=O)O)cn2)C1 72344046 NIFWJZLBZBQVHO-SNVBAGLBSA-N 263.297 0.976 0 40 CCAB CS(=O)(=O)NCCOC(=O)c1cc(F)ccc1F 78984824 PCYZMWJFJMBJPA-UHFFFAOYSA-N 279.264 0.671 0 40 CCAB CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 217359313 DCAKIWRRWIMBKS-MNOVXSKESA-N 290.385 0.384 0 40 CCAB CCc1ccccc1CN1CCN(S(N)(=O)=O)CC1 188999976 CNNQIYSBTKMYKF-UHFFFAOYSA-N 283.397 0.570 0 40 CCAB CCS(=O)(=O)Nc1cc(C(N)=O)ccc1OC 45929144 PNHYNYUKOMQZPI-UHFFFAOYSA-N 258.299 0.556 0 40 CCAB COC(=O)[C@@H](NCc1cccc(F)c1F)[C@@H](C)O 191966371 MTQZTJSAQFDYLM-HQJQHLMTSA-N 259.252 0.977 0 40 CCAB COc1ccccc1C[C@@H](C(=O)O)N1CCN(C)CC1 225146886 OUVIFEPGJZAOKK-ZDUSSCGKSA-N 278.352 0.938 0 40 CCAB O=c1c(N2CCNCC2)nccn1Cc1ccc(F)cc1 96530500 KZOICRZFCUSOIO-UHFFFAOYSA-N 288.326 0.840 0 40 CCAB OCCN1CC[C@@]2(C[C@@H](Oc3cccnc3)CO2)C1 96072912 QEWXEVJLIQNJRX-ZIAGYGMSSA-N 264.325 0.686 0 40 CCAB O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1CC1CC1 96245035 XDGLLHRJYWDICS-NEPJUHHUSA-N 258.325 0.781 0 40 CCAB CC(C)N1CCc2ncn(C)c2[C@@H]1C(=O)N1CCOCC1 96147150 LBTUICDOCMSANM-CQSZACIVSA-N 292.383 0.587 0 40 CCAB CCOC[C@@]1(C(=O)O)C[C@@H]1CS(=O)(=O)CC 96526743 TXRMHJDXSJVDEO-SCZZXKLOSA-N 250.316 0.549 0 40 CCAB CCO[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cccn2C1 247984128 YJGPLCCNFKFUDM-LBPRGKRZSA-N 287.385 0.515 0 40 CCAB CN1CC2(C1)CN(Cc1ccccc1)C[C@@H]1COCCN12 604381794 OTYCAVAEWCXVIT-MRXNPFEDSA-N 287.407 0.887 0 40 CCAB biogenic,in-vitro Cc1ncc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)c(C)n1 257305904 SSANGJXJCXVHOE-ZFWWWQNUSA-N 291.351 0.849 0 40 CCAB CN1CCC(N2CCO[C@H](c3cnccn3)C2)CC1 257293755 QRAWURKXWYEPRT-AWEZNQCLSA-N 262.357 0.944 0 40 CCAB Cc1ccccc1C[C@]1(CO)CN(C(=O)CN)CCO1 585277363 VKQUDYSSTLODPX-OAHLLOKOSA-N 278.352 0.086 0 40 CCAB O=C(NC[C@@H]1CCOC1)N1CCN(c2ncccn2)CC1 47067903 DZMXKQJOOSICLJ-LBPRGKRZSA-N 291.355 0.345 0 40 CCAB O=C(NCCCOC1CCCCC1)[C@H]1C[C@@H](O)CN1 40829819 UCFQWGXLZQPLSJ-DGCLKSJQSA-N 270.373 0.565 0 40 CCAB O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc[n+]([O-])c1 16493329 PTTCABDETUPLDJ-UHFFFAOYSA-N 254.249 0.871 0 40 CCAB NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1cnc2ccccc2c1 17176136 SMEWQUBQICFZMJ-AAEUAGOBSA-N 285.303 0.296 0 40 CCAB Cc1ccccc1OCC(=O)N[C@@H]1C[C@H](O)[C@H](CO)C1 107286733 RNERBWLWCSSCBW-AVGNSLFASA-N 279.336 0.622 0 40 CCAB CCc1nccn1CC1CN(c2nccn(C)c2=O)C1 2087122283 VIBYCFRHMQDOGR-UHFFFAOYSA-N 273.340 0.676 0 40 CCAB Cc1nc(N2CCC[C@@H]2C(N)=O)c2ccncc2n1 2086854505 JYPUXQMTLYPEBE-LLVKDONJSA-N 257.297 0.787 0 40 CCAB Cc1noc(CN2CCCC[C@@H]2CNS(C)(=O)=O)n1 30589685 NEGXAIFBMLTEQX-SNVBAGLBSA-N 288.373 0.282 0 40 CCAB C[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O)n1cncn1 20258157 VLBVQHIYUBYKJN-CMPLNLGQSA-N 288.307 0.651 0 40 CCAB Cc1n[nH]c(=O)nc1Nc1ccc2c(c1)OCCO2 114399 RMOGCJLVRSPQPU-UHFFFAOYSA-N 260.253 0.988 0 40 CCAB O=C1C[C@H](C(=O)N2CCOCC2)c2ccccc2N1 32885573 NDTNJCFQXIPLHB-NSHDSACASA-N 260.293 0.971 0 40 CCAB O=C(Nc1nncs1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4128557 DTBVBKURAWEEKE-KVPKETBZSA-N 265.294 1.000 0 40 CCAB CC(C)N1C[C@H](C(=O)N[C@@H](C)Cn2cccn2)CC1=O 42369229 IMQBAJQCJQKXHO-NWDGAFQWSA-N 278.356 0.645 0 40 CCAB O=C(N[C@@]1(C(=O)O)CCSC1)c1cccnc1 43503235 NEMYWHNLYJPVQB-NSHDSACASA-N 252.295 0.772 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nncs1 43509965 IBLPPNRSSALQRH-ZETCQYMHSA-N 290.370 0.291 0 40 CCAB O=S1(=O)C[C@]2(N3CCOCC3)[C@H]3CC[C@H](C3)[C@H]21 104192634 RUGMJOGAFIJJNR-KXNHARMFSA-N 257.355 0.284 0 40 CCAB CC[C@]1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O 3250723 BHNUWNJRVYGMCQ-LBPRGKRZSA-N 280.284 0.642 0 40 CCAB Cc1ccnc(NC(=O)CN(C)CC(=O)NC(C)C)c1 58406940 FBWVZEMRSSYZDY-UHFFFAOYSA-N 278.356 0.785 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Nc1c(C)nn(C)c1C 12736889 NCWZGJLAVXWPMZ-QMMMGPOBSA-N 267.333 0.683 0 40 CCAB O=C(OCc1ccccc1)N1CC[C@H](O)[C@@H](O)C1 26898658 RNUMISHXYWFZCE-RYUDHWBXSA-N 251.282 0.751 0 40 CCAB O=C(NCCCn1cccn1)[C@H]1CC(=O)N(C2CC2)C1 45901279 HLTYMIJYIJTGNJ-NSHDSACASA-N 276.340 0.400 0 40 CCAB CNC(=O)CN(C)c1ccc2nnc(C(F)(F)F)n2n1 22195423 CZMCGTUNMMRPRT-UHFFFAOYSA-N 288.233 0.325 0 40 CCAB O=c1[nH]c(CN2CCNCC2)nc2ccc(Cl)cc12 36962905 HHORSTGXYURDCP-UHFFFAOYSA-N 278.743 0.982 0 40 CCAB NC(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1 8725914 ZCMBLOXFKHELGP-UHFFFAOYSA-N 291.332 0.659 0 40 CCAB COc1ccc(NC(=O)NC(=O)CN2CCOCC2)cc1 14084930 MWAZLFDIRRYVJH-UHFFFAOYSA-N 293.323 0.676 0 40 CCAB C/C=C/C=C/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C 6642386 SHNVVGUFZACLDW-ZVEBZHOTSA-N 254.286 0.881 0 40 CCAB C[C@H](CNS(=O)(=O)c1ccccc1)n1cncn1 4988347 FHFPWQFQKYHNFS-SNVBAGLBSA-N 266.326 0.818 0 40 CCAB C[C@@H](CO)NS(=O)(=O)c1ccc2c(c1)OCCO2 19781280 JADZUSCQISAXSY-QMMMGPOBSA-N 273.310 0.117 0 40 CCAB C[C@](O)(CNC(=O)c1ccc(Cl)cn1)C(=O)O 90275634 BUNYNDWGGCBOSM-JTQLQIEISA-N 258.661 0.300 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 7771550 PZGJDZDYJGMMHS-UHFFFAOYSA-N 268.338 0.831 0 40 CCAB CNC(=O)NC(=O)CN(C)CCOc1ccccc1C 16423136 XQJAEGVHQVNJSK-UHFFFAOYSA-N 279.340 0.761 0 40 CCAB CCn1cccc1/C=C1/NC(=O)N(CC(=O)OC)C1=O 408548656 KPUYCPKNJBPGNT-JXMROGBWSA-N 277.280 0.574 0 40 CCAB Cc1ccc(C)c(OCC(=O)N2CCOC[C@@H]2C(=O)O)c1 88375830 MXPIUTLGTLVHKE-GFCCVEGCSA-N 293.319 0.994 0 40 CCAB COc1ccc(CN2C[C@H](C(N)=O)CC2=O)c(OC)c1 85347656 IIQYBUHFIPGYKX-SNVBAGLBSA-N 278.308 0.538 0 40 CCAB Cc1nn(Cn2ccc(C(N)=O)n2)c(C)c1Cl 62701429 XSUDOTIYHHSCCA-UHFFFAOYSA-N 253.693 0.955 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ncccn1 74753264 OJLNEDOEYDOPPS-QMMMGPOBSA-N 270.314 0.033 0 40 CCAB CN(C)CCNC(=O)CCc1nc(-c2ccncc2)no1 73418095 NQSMSVJIUVDLFH-UHFFFAOYSA-N 289.339 0.742 0 40 CCAB CN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1O 37487587 HMCBKQZSQXAHGE-RYUDHWBXSA-N 273.329 0.415 0 40 CCAB CNc1nccnc1[C@H]1CCCN(S(C)(=O)=O)C1 72357110 FSMXFFJCRQVSCT-VIFPVBQESA-N 270.358 0.657 0 40 CCAB O=C([C@@H]1CCC(=O)N1Cc1ccco1)N1CCOCC1 72238372 KEDYWPKIQOAWIW-LBPRGKRZSA-N 278.308 0.629 0 40 CCAB C[C@](O)(CNC(=O)Cn1c(=O)oc2ccccc21)C1CC1 62021681 GKPJVWBZQHNYHN-HNNXBMFYSA-N 290.319 0.872 0 40 CCAB COC[C@H]1CNCCN(C(=O)Cc2ccccc2)C1 72354457 NJLVKURSMGHUBH-AWEZNQCLSA-N 262.353 0.924 0 40 CCAB CN1CN=c2s/c(=C/c3ccccc3)c(=O)n2C1 33412532 RTNCJSRLEUYIKQ-YRNVUSSQSA-N 259.334 0.219 0 40 CCAB COC(=O)[C@H]1C[C@@H](O)CN1Cc1cnn(CC(C)C)c1 187572941 UWYUCLGTNOFJFS-CHWSQXEVSA-N 281.356 0.647 0 40 CCAB CC(=O)N1CCc2cc([C@H](O)CN3CCOCC3)ccc21 62353844 HDDHIYCSNNIJGB-MRXNPFEDSA-N 290.363 0.961 0 40 CCAB CCCOc1ccncc1S(=O)(=O)N1CCNCC1 72210659 IEFOLJMVYLNFLY-UHFFFAOYSA-N 285.369 0.464 0 40 CCAB CN(C)C(=O)[C@H]1CCN(C(=O)c2cscn2)C1 72371811 WTUXUVHMJZIUPZ-QMMMGPOBSA-N 253.327 0.693 0 40 CCAB CNC(=O)[C@]1(C)CCCN(CC(=O)Nc2nccs2)C1 72392227 YRJOUWROJPRVET-CYBMUJFWSA-N 296.396 0.930 0 40 CCAB CCCC(=O)NCc1nccc(N2CCOCC2)n1 224167614 RIXPCMYDKHGESY-UHFFFAOYSA-N 264.329 0.730 0 40 CCAB CCOCC(=O)N[C@@H]1CCc2[nH]c(=O)ccc2C1 96189608 AAGPKLNTFPKDNV-SNVBAGLBSA-N 250.298 0.385 0 40 CCAB COCCOc1cc(C(=O)N2CCC[C@H](O)C2)ccn1 179842096 GFEXBFASBJZRGQ-LBPRGKRZSA-N 280.324 0.704 0 40 CCAB CCOC[C@@H]1CCC2(CCNCC2)N1S(C)(=O)=O 96217044 NDLMTSLEPKURKE-NSHDSACASA-N 276.402 0.569 0 40 CCAB COC[C@H]1CN(C(=O)c2ccnnc2)Cc2c1cnn2C 96197896 KOAISWSKSIMBOC-LLVKDONJSA-N 287.323 0.596 0 40 CCAB CCCN(C)S(=O)(=O)NC(=O)c1occc1C 96474234 UNPHHHJCTPCDDN-UHFFFAOYSA-N 260.315 0.904 0 40 CCAB NC(=O)N1CCOC[C@]2(CCN(Cc3nccs3)C2)C1 96202230 KKQPVXVSLWIURF-ZDUSSCGKSA-N 296.396 0.746 0 40 CCAB CCO[C@@H]1CCOC2(C1)CN(C(=O)c1cnn(C)c1)C2 248097215 DCHKEGBHRUSSMR-GFCCVEGCSA-N 279.340 0.830 0 40 CCAB Cc1ccccc1OCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O 257337949 YVDANTMXQYAPIS-JTNHKYCSSA-N 265.309 0.374 0 40 CCAB CO[C@H]1CN(C(=O)c2cn(C)nc2C)C[C@@]12CCCO2 257223111 DVXIFJJCGOCERZ-JSGCOSHPSA-N 279.340 0.749 0 40 CCAB CN1CCN(C(=O)c2ccccc2-n2cc(CN)cn2)CC1 257250853 JOHVHEUCHXXLEX-UHFFFAOYSA-N 299.378 0.719 0 40 CCAB CC(=O)N[C@H](c1nccs1)C1CCN(CC(N)=O)CC1 257204550 AVDDVFGFKRZWQZ-LBPRGKRZSA-N 296.396 0.518 0 40 CCAB Nc1nccnc1C[C@@H]1CCCN(C(=O)c2cc[nH]n2)C1 257261847 LIZUUEIVIGGFEI-JTQLQIEISA-N 286.339 0.877 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)Cc2c(C)noc2C)[C@H]1O 257309381 UASAWEMSQONIEL-YRGRVCCFSA-N 282.340 0.879 0 40 CCAB CSCCC(=O)N1CCN(CC(C)(C)O)CC1 69844319 UBGQHPSRKTZTPS-UHFFFAOYSA-N 260.403 0.655 0 40 CCAB CCNC(=O)CNC(=O)[C@]1(C)CC1(Cl)Cl 44870731 CDAANRVCFUSZOT-QMMMGPOBSA-N 253.129 0.823 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)c1cnc2ccccn2c1=O 37435750 DIIUSAOXEIDRJG-SNVBAGLBSA-N 287.275 0.384 0 40 CCAB CS(=O)(=O)NCCC(=O)NCc1ccc(F)cc1 49082548 YVHZQKSTGHWTAP-UHFFFAOYSA-N 274.317 0.381 0 40 CCAB COC(=O)C[C@H](C)C(=O)NCC1(C(N)=O)CCCC1 84636911 ZSNGIGXPXWAQCV-VIFPVBQESA-N 270.329 0.348 0 40 CCAB Cc1cc([C@@H]2CCCN2C(=O)C[C@H]2NC(=O)NC2=O)no1 97636405 NZLLXTZHXBGVSM-ZJUUUORDSA-N 292.295 0.245 0 40 CCAB O=C(CN1CCNCC1)NCCc1ccc(F)cc1 23292061 KCWISHMQJNKBNT-UHFFFAOYSA-N 265.332 0.390 0 40 CCAB CCN1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1 35186376 ILLAGFGPNHNGHN-UHFFFAOYSA-N 292.792 0.400 0 40 CCAB Cc1nn(C)cc1CN(C)C(=O)c1c(C(=O)O)cnn1C 12357945 VFRZBAFQRHNOGW-UHFFFAOYSA-N 291.311 0.432 0 40 CCAB C[C@@H]1CN(C(=O)COc2ccccc2C(N)=O)CCO1 10611249 YMQNKKFDMQQQGK-SNVBAGLBSA-N 278.308 0.412 0 40 CCAB OC1(CNc2ncnc3ncccc23)CCOCC1 269883190 ZPFYGPIWPHTXEA-UHFFFAOYSA-N 260.297 0.978 0 40 CCAB O=C1CC[C@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N1 89755060 BSGHJBBTSRDBNI-JTQLQIEISA-N 280.711 0.804 0 40 CCAB Cc1ccc(N2CCN(CC3(O)CCOCC3)CC2)nn1 2298172029 HTFNWPAQKWOHJM-UHFFFAOYSA-N 292.383 0.449 0 40 CCAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)NCCCn1cccn1 30872699 RBAQOGJPBZWNQH-RYUDHWBXSA-N 278.356 0.552 0 40 CCAB COC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N 248848 VIGVRPXASDCTPU-UHFFFAOYSA-N 275.268 0.286 0 40 CCAB CC(=O)NCCNS(=O)(=O)c1cccc(F)c1 32794685 KSCMDBALYGUMLV-UHFFFAOYSA-N 260.290 0.240 0 40 CCAB COCCCNc1nn2c(=O)cc(C)nc2s1 32907671 BMTFTOKIMPOUDW-UHFFFAOYSA-N 254.315 0.908 0 40 CCAB Cc1ccnn1[C@@H](C)C(=O)Nc1cnn(C)c1C(N)=O 2778223 RPJNXRNAAZMCPZ-QMMMGPOBSA-N 276.300 0.224 0 40 CCAB CC(C)(CO)NC(=O)c1nc(-c2ccccn2)no1 12389894 OFRBOXDEUQNZMK-UHFFFAOYSA-N 262.269 0.632 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1C[C@H]1c1ccc(F)c(F)c1 78998434 CIXCNWUGOGGIPB-YUMQZZPRSA-N 294.261 0.796 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccc2c(c1)OCO2 4497878 UBBHHZLVFRVQGM-QMMMGPOBSA-N 280.280 0.241 0 40 CCAB COC(=O)CSc1nnnn1-c1ccc(OC)cc1 6736676 SYCYMSUGTPWNDU-UHFFFAOYSA-N 280.309 0.936 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(C(=O)c3cccnc3)C[C@@H]21 108526393 ZNHXBBKXGAJSQW-KBPBESRZSA-N 289.335 0.543 0 40 CCAB CCCCCOC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 53943751 JJNNHQQIDIGTTL-LLVKDONJSA-N 277.386 0.839 0 40 CCAB CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COCC(=O)O 8300510 BGRIBUMYEYCVLW-SDDRHHMPSA-N 284.356 0.324 0 40 CCAB biogenic,in-vitro CCN(Cc1ccco1)C(=O)N[C@H]1CCS(=O)(=O)C1 42871099 ODNOVAXKHHADNB-JTQLQIEISA-N 286.353 0.998 0 40 CCAB CCc1nnc(NC(=O)Cn2ccccc2=O)s1 24976187 ORBOZFHVXIFKEO-UHFFFAOYSA-N 264.310 0.901 0 40 CCAB CCc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)o1 25093605 JAUOSJNYGXTQJQ-UHFFFAOYSA-N 291.307 0.656 0 40 CCAB CC(=O)N1[C@@H](NCC(N)=O)C[C@H](C)N1c1ccccc1 57254382 XIKFHJBQBYLPKB-IINYFYTJSA-N 276.340 0.450 0 40 CCAB O=c1[nH]cnc2ccc(NC(=S)NCCO)cc12 107577260 SLWGHPVGVOKCED-UHFFFAOYSA-N 264.310 0.202 0 40 CCAB COCC(=O)NCCOc1ccc2c(c1)OCO2 57843539 QGOKMTRCMHJNHP-UHFFFAOYSA-N 253.254 0.557 0 40 CCAB C[C@H]1CN([C@@H](C)CNC(=O)Cn2cccn2)C[C@@H](C)O1 48264849 PHHCVSHZNKVPAV-RWMBFGLXSA-N 280.372 0.497 0 40 CCAB COc1ccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)cn1 48251496 JGSXQMJXDZRBHQ-SECBINFHSA-N 285.325 0.399 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1 45796046 ZTJWQXCAWXBCRJ-VIFPVBQESA-N 256.327 0.417 0 40 CCAB COc1ccnc(N2CCN(c3nccnc3C)CC2)n1 281622351 KLVBUEDGDHWTNM-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccccc2)C1=O 408549115 PITNQPCPKAYQBE-JXMROGBWSA-N 260.249 0.752 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)[C@H](C)n1cccn1 65449505 HOAWRRCKIOAQKS-RYUDHWBXSA-N 266.345 0.281 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nccn2C1 65516988 CCXQTLUVUKWQDH-RYUDHWBXSA-N 276.340 0.325 0 40 CCAB CC(=O)CNC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 9203747 UZEHIEYBYFOSFE-VIFPVBQESA-N 274.276 0.376 0 40 CCAB CC(C)[C@@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O 62717783 QPHZMTKSTMYPDZ-GFCCVEGCSA-N 294.355 0.512 0 40 CCAB O=C(O)CCCCCCN(CC(=O)O)CC(=O)O 4811653 SNSQVJSPADLUIK-UHFFFAOYSA-N 261.274 0.493 0 40 CCAB COC(=O)CN1CCN(c2ccccc2O)CC1 15378307 VRJQEWAMPAXYAO-UHFFFAOYSA-N 250.298 0.687 0 40 CCAB CCNC(=O)NC(=O)Cn1ncc(=O)c2ccccc21 7025556 FYQWYUGBVZLIKQ-UHFFFAOYSA-N 274.280 0.242 0 40 CCAB O=C(OCC(=O)N1CCCCCC1)c1ccc[nH]c1=O 15587411 ZNRMWDMXAJWSNY-UHFFFAOYSA-N 278.308 0.934 0 40 CCAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(C)(=O)=O 7777830 QFABPQCLGYRXSV-GFCCVEGCSA-N 296.348 0.801 0 40 CCAB COC(=O)Cn1ncc2c(-n3ccnc3)ncnc21 71909810 ZBURUYOWFIKYQY-UHFFFAOYSA-N 258.241 0.185 0 40 CCAB CCCS(=O)(=O)N1CCN(C[C@H](O)C2CC2)CC1 95399853 XXBFOKCCKRAPGQ-LBPRGKRZSA-N 276.402 0.115 0 40 CCAB CS[C@H](CO)[C@H](C)NC(=O)CN1CCC[C@@H]1C 95445646 HKQDFKHOJSIGQB-GARJFASQSA-N 260.403 0.699 0 40 CCAB O=S(=O)(c1c[nH]cn1)N(CCO)c1cccc(F)c1 95448607 PNSNWKCQCBABMV-UHFFFAOYSA-N 285.300 0.736 0 40 CCAB Cn1cnn(CC(=O)Nc2cnc3ccccc3n2)c1=O 95996575 HMTXJQJYNAJHPY-UHFFFAOYSA-N 284.279 0.164 0 40 CCAB CC(=O)N1CCCN(C(=O)c2ccc(=O)n(C)c2)CC1 95954189 SKFOFCUSGODMMH-UHFFFAOYSA-N 277.324 0.080 0 40 CCAB Cc1cc(OCC(=O)N2C[C@@H](C)[C@@H](N(C)C)C2)no1 76050777 HCBDKJZYKCACIV-KOLCDFICSA-N 267.329 0.770 0 40 CCAB COc1ccc(OCC(=O)N2CCOCC2)c(CO)c1 37094029 XJCKEOPIAUDVKL-UHFFFAOYSA-N 281.308 0.425 0 40 CCAB O=C(O)C[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O 32628401 GTGJKPVEGYMXKS-MRVPVSSYSA-N 252.201 0.725 0 40 CCAB NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)C1CCOCC1 72388664 UWNKJCQYDIXMLQ-LLVKDONJSA-N 292.339 0.599 0 40 CCAB O=C(CCc1nnc2ccc(Cl)nn12)N1CCOCC1 32500179 AVHFVKMZMISCGD-UHFFFAOYSA-N 295.730 0.569 0 40 CCAB Cc1ccnc(N2CCCN(S(=O)(=O)C3CC3)CC2)n1 374568680 DNUMCUWOBMWDHD-UHFFFAOYSA-N 296.396 0.789 0 40 CCAB COc1ccc2c(c1)N[C@]1(C=C(C)OC(N)=C1C(N)=O)O2 40545180 WCSUSNCXEWQDPT-CQSZACIVSA-N 289.291 0.785 0 40 CCAB CCOC(=O)c1cnc(NC(=S)NC)nc1C 225195246 NUIZZIOCELXYHM-UHFFFAOYSA-N 254.315 0.878 0 40 CCAB CC(C)(C)OC(=S)N[C@@H]1CCS(=O)(=O)C1 40166209 OEKPIVWTNIDKNX-SSDOTTSWSA-N 251.373 0.863 0 40 CCAB CCCCNC(=O)N(C)CC1CCN(CC(=O)NC)CC1 96416059 SXOFTUHMBXRSTR-UHFFFAOYSA-N 298.431 0.886 0 40 CCAB CN1CCCN(C)CCN(S)CCCN(C)CC1 95101109 XNTOKTHGRKZZCI-UHFFFAOYSA-N 274.478 0.722 0 40 CCAB C[C@@H](CO)NC(=O)NCC1(CN(C)C)CCCC1 96502975 YBXQCBCRLIVIAW-NSHDSACASA-N 257.378 0.788 0 40 CCAB CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(c3ccncn3)C[C@H]21 96043311 ZGXOWPBQXANAMN-FRRDWIJNSA-N 290.367 0.796 0 40 CCAB COCC(=O)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1 96053835 PTICRYRWFDYSOG-CHWSQXEVSA-N 275.352 0.618 0 40 CCAB CS(=O)(=O)[C@@H](CO)C(=O)c1ccc(Cl)cc1 96518752 PUHWDIJQXRFCGB-VIFPVBQESA-N 262.714 0.928 0 40 CCAB Cc1nc(=NC(=O)N2C[C@H]3C[C@H](O)CC[C@H]3C2)o[nH]1 333316166 ADMLDWZCJYEZLJ-IVZWLZJFSA-N 266.301 0.425 0 40 CCAB COCCN1C(=O)CCC12CCN(S(C)(=O)=O)CC2 96228069 PJOBMUKWXUKCEY-UHFFFAOYSA-N 290.385 0.049 0 40 CCAB Nc1nccnc1[C@@H]1CN(C(=O)c2cnccn2)CCO1 257297945 RJLLOKIOYSSVIL-JTQLQIEISA-N 286.295 0.063 0 40 CCAB CNCc1nc(C)c2c(n1)N(CCCOC)C(=O)CC2 257319267 VRPINHIHHYWPSY-UHFFFAOYSA-N 278.356 0.820 0 40 CCAB CCOC(=S)Nn1nnc2ccccc2c1=O 255189159 OCSCXSUHAIUSFR-UHFFFAOYSA-N 250.283 0.656 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)Cn2nc(C)cc2C)[C@H]1O 257339164 ZALDCIYOEWELHL-NQBHXWOUSA-N 267.329 0.154 0 40 CCAB CN(C)C/C=C/C(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 585289742 MZIYPODYPPBOAM-OCPRDKBASA-N 278.356 0.182 0 40 CCAB Cc1ccc(OC[C@]2(O)COCCN(CCO)C2)cc1 585269518 XXHWSCYWFPMTIP-OAHLLOKOSA-N 281.352 0.429 0 40 CCAB CC[C@H](C)NS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 32895306 LJYZKKVACLBWJO-LPEHRKFASA-N 250.364 0.729 0 40 CCAB CN(C)C(=O)C[C@H](N)C(=O)OCc1ccccc1 888088110 DZAXTXIUMIDLDP-NSHDSACASA-N 250.298 0.535 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNC(=O)[C@H](C)S(C)(=O)=O)C1 106512102 HDYQTQMUHKSKDW-TUAOUCFPSA-N 290.429 0.514 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(Cc3ccno3)C2)C1=O 89869856 DIWOAIWYBBHVTO-CYBMUJFWSA-N 278.312 0.579 0 40 CCAB CN1C[C@@H]2Oc3cc(F)ccc3C(=O)N(C)[C@@H]2C1 1534640227 WGWDPEYKNLBDCS-PWSUYJOCSA-N 250.273 0.973 0 40 CCAB O=C(Nc1ccccc1)O[C@H]1CS(=O)(=O)C[C@H]1O 5900959 VVECKUBWGJZVNX-ZJUUUORDSA-N 271.294 0.393 0 40 CCAB CCNC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC 13582746 FHCIGSOZHAFVAL-UHFFFAOYSA-N 286.353 0.841 0 40 CCAB O=C(O)[C@H]1[C@@H]2C(=O)N(Cc3ccncc3)C[C@@]23C=C[C@H]1O3 100888134 UMRDXBPZTJBZPP-BLTAXRJOSA-N 286.287 0.448 0 40 CCAB in-vitro CC[C@@H](C)NC(=O)c1c(O)nc2ccccn2c1=O 9830194 BBMIZPWWTMREPS-MRVPVSSYSA-N 261.281 0.928 0 40 CCAB Cc1cnc(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)cn1 253403403 PTICUDOJESWFRR-WXHSDQCUSA-N 277.324 0.851 0 40 CCAB O=C(NC1CCC1)[C@@H]1C[C@@]12CCN(C(=O)c1cc[nH]n1)C2 1565549882 HSSTXKHDGGGFAD-XHDPSFHLSA-N 288.351 0.931 0 40 CCAB O=C(O)c1cn([C@@H]2CCCN(C(=O)C(F)(F)F)C2)nn1 575607015 XWYYYZVTRWYRGH-ZCFIWIBFSA-N 292.217 0.702 0 40 CCAB CCOC(=O)C1=NO[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100639124 LFQYNHSUJBRWJV-MWLCHTKSSA-N 288.259 0.494 0 40 CCAB CCCN1C(=O)[C@H](NC(=O)C(N)=O)c2ccccc21 101470845 FJGWKGNLYHXYHT-SNVBAGLBSA-N 261.281 0.086 0 40 CCAB COc1ncccc1CNC(=O)[C@@H]1CC(=O)N(C(C)C)C1 32816623 XTHAFTYMSDZIMO-GFCCVEGCSA-N 291.351 0.963 0 40 CCAB C[C@H](OC(=O)Cc1cnn(-c2ccccc2)n1)C(N)=O 61471433 MJNCJNDRBMUWFE-VIFPVBQESA-N 274.280 0.227 0 40 CCAB CCc1n[nH]c([C@@H]2CN(CCn3cncn3)CCO2)n1 78892684 HZMUBORLIHSJNG-JTQLQIEISA-N 277.332 0.032 0 40 CCAB COCCNC(=O)Cn1nnc(-c2ccccc2)n1 4213639 GGTRWVYCVVFAFH-UHFFFAOYSA-N 261.285 0.103 0 40 CCAB COC[C@H](C)NC(=O)CS(=O)(=O)c1ccccc1F 42648658 JPVLNEDBRIRGFN-VIFPVBQESA-N 289.328 0.751 0 40 CCAB Cc1nnc(O)c2c1[C@@H](c1ccco1)n1nnnc1N2 10298560 SKCUVHAEZQIMOW-SECBINFHSA-N 271.240 0.765 0 40 CCAB CNC(=O)[C@@H]1CCC[C@@]12CCN(C(=O)c1cncnc1)C2 108530876 YEEXJTNTDQJISO-WFASDCNBSA-N 288.351 0.855 0 40 CCAB COC(=O)[C@H]1CC(=O)CN1S(=O)(=O)c1cccs1 1388430 GHZSMDOJGMGLCJ-MRVPVSSYSA-N 289.334 0.253 0 40 CCAB O=C(Cn1cc(Br)ccc1=O)Nc1cn[nH]c1 35238276 MUEHCOGRYVGPRK-UHFFFAOYSA-N 297.112 0.973 0 40 CCAB COC[C@H]1CN([C@H]2CCOC2)Cc2ccnn2C1 107210510 HWRFGNBLUMGMOQ-AAEUAGOBSA-N 251.330 0.750 0 40 CCAB CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)c1cncnc1)C2 108530870 YEEXJTNTDQJISO-IUODEOHRSA-N 288.351 0.855 0 40 CCAB Cc1ncsc1CN(C)C(=O)[C@@H]1COCCN1 88372537 APTUBHLKRVPOCO-VIFPVBQESA-N 255.343 0.398 0 40 CCAB CCOC(=O)C1=C(Cn2ccnc2)NC(=O)NC1 29594294 LQUZQELEHBMXDX-UHFFFAOYSA-N 250.258 0.013 0 40 CCAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1cc[nH]n1 60063327 PDMCYAWZYGUWFZ-UHFFFAOYSA-N 299.290 0.442 0 40 CCAB O=C(CN1CCNCC1)NC[C@H]1Cc2ccccc2O1 38010038 FDANNSYYXHJSHZ-CYBMUJFWSA-N 275.352 0.012 0 40 CCAB O=C(O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2 4189902 ABHAISRFDMHVAA-LJQANCHMSA-N 285.277 0.187 0 40 CCAB COc1ccc(CCNC(=N)NCc2nncn2C)cc1 65520247 FLNNWLKUSLHKBJ-UHFFFAOYSA-N 288.355 0.680 0 40 CCAB Cn1cc(C(=O)NN2Cc3ccccc3C2=N)ccc1=O 6413766 BAMVOUMGOXZKTC-UHFFFAOYSA-N 282.303 0.871 0 40 CCAB COc1ccc(S(=O)(=O)NC2CNC2)cc1Cl 90289357 BHLWUNKWHAURIY-UHFFFAOYSA-N 276.745 0.599 0 40 CCAB CN1CC(=O)N(CCCC(=O)Nc2nccs2)C1=O 7667063 VMWMWALSWNKUGD-UHFFFAOYSA-N 282.325 0.756 0 40 CCAB O=C(NCc1cn2ccccc2n1)[C@H]1CCS(=O)(=O)C1 7775826 YVCGTAKQNVGXQQ-JTQLQIEISA-N 293.348 0.385 0 40 CCAB CC[C@H](C)[C@@H](NS(=O)(=O)c1cccs1)C(N)=O 71792764 ONLZRCBQKAXANO-IONNQARKSA-N 276.383 0.926 0 40 CCAB CCN(CC)C(=O)[C@H](C)NC(=O)NC[C@@H]1CCCO1 70036968 HDVONIYTWOQBKT-QWRGUYRKSA-N 271.361 0.722 0 40 CCAB COc1ccnc(NCC2CCN(C[C@H](C)O)CC2)n1 69368564 KSPOUZYERLJUSC-NSHDSACASA-N 280.372 0.990 0 40 CCAB O[C@H](CN1CCCC[C@@H]1Cn1cncn1)Cn1cccn1 71878691 GQVDGXQFSSEUNY-ZIAGYGMSSA-N 290.371 0.390 0 40 CCAB CC(C)NC(=O)CN(C)CC1CCN(C[C@@H](C)O)CC1 69901412 GULUOWJNXMIXFP-CYBMUJFWSA-N 285.432 0.536 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)CC2CCCC2)CCO1 72379610 XXFNIUUYHGFIFC-ZDUSSCGKSA-N 254.330 0.670 0 40 CCAB O=C1C[C@H](C(=O)Nc2ccccc2F)n2ncnc2N1 66087763 PDCVNRRSJJUVDA-SECBINFHSA-N 275.243 0.939 0 40 CCAB O=C1C[C@@H]2CC[C@H](CN1)N2CC(=O)NCc1cccs1 72373433 SCMVKBZQTCWCAA-WDEREUQCSA-N 293.392 0.717 0 40 CCAB O=C(O)CCn1nnn(-c2ccccc2Cl)c1=O 217338667 GFIHCAMGRLFRBG-UHFFFAOYSA-N 268.660 0.557 0 40 CCAB COC(=O)c1occc1Cn1nc2ccccn2c1=O 71875471 WQJOZZYWLACUIN-UHFFFAOYSA-N 273.248 0.924 0 40 CCAB CCOCCCNC(=O)C(=O)NCc1ccccc1OC 38718156 ZLDYPEBOUPDQQR-UHFFFAOYSA-N 294.351 0.854 0 40 CCAB CC(C)C[C@@H](CNC(=O)c1ccc(O)nn1)N(C)C 44934690 CRXLRRAQWSLEIE-JTQLQIEISA-N 266.345 0.888 0 40 CCAB CNCC(=O)N1CCC[C@@H](NCc2ccccc2)C1 225635270 FYIPAAWUUBWPOR-CQSZACIVSA-N 261.369 0.987 0 40 CCAB Cc1ncc(CN2CCN(C)[C@H](CCO)C2)cn1 43058609 SGQWUALYSQYEII-CYBMUJFWSA-N 250.346 0.283 0 40 CCAB C[C@@H]1CC[C@@H](C)N1C(=O)C(=O)Nc1cnn(C)c1 134334150 IKRYNHOTMJRGBV-RKDXNWHRSA-N 250.302 0.758 0 40 CCAB CO[C@H]1CO[C@@]2(CCCN(S(=O)(=O)N(C)C)C2)C1 96107199 WWNOFYLYDDCSPC-MNOVXSKESA-N 278.374 0.063 0 40 CCAB O=C(CCCn1nnc2ccccc2c1=O)Nc1nc[nH]n1 95478270 VHXLBSXWKMMZHX-UHFFFAOYSA-N 299.294 0.329 0 40 CCAB c1cncc(CN2CCn3c(Cn4cncn4)cnc3C2)c1 96061918 QITCFXHSWVNISU-UHFFFAOYSA-N 295.350 0.934 0 40 CCAB Cc1cc2c(c(=O)[nH]1)[C@H](c1ccnn1C)CC(=O)O2 95477022 RAPSAFUXWUMAEE-QMMMGPOBSA-N 259.265 0.858 0 40 CCAB CNC(=O)c1ccccc1-n1cnc(CNC(C)=O)c1 257206326 BCWYDPDVTGNJGH-UHFFFAOYSA-N 272.308 0.868 0 40 CCAB Nc1ncnc2c1ncn2[C@@H]1CCCC[C@H](N)[C@H]1O 257265814 MAKWCFXHLYHTAJ-QXFUBDJGSA-N 262.317 0.212 0 40 CCAB CC1(CNC(=O)[C@@H]2CCN(c3cccnn3)C2)COC1 257329046 XIEFVPKBHWYCON-LLVKDONJSA-N 276.340 0.456 0 40 CCAB CC(C)[C@@H]1CN(c2cc(=O)n(C)c(=O)n2C)CCS1 647870029 BNIRROJGRHDXGG-JTQLQIEISA-N 283.397 0.662 0 40 CCAB Cc1cc(OCC2CCN(CC(N)=O)CC2)ccn1 1775994743 AKAUJWQEEVQMOG-UHFFFAOYSA-N 263.341 0.966 0 40 CCAB CC/C=C(\C)C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1 96310914 CDUSQPNCVWXETA-CDCCAWJDSA-N 274.386 0.883 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)Nc1ccccc1F 5000203 OLFKCGLSLSRMIB-OIBJUYFYSA-N 268.244 0.877 0 40 CCAB CC(C)CNC(=O)NC(=O)COC(=O)c1ccccn1 5693144 JRSVPBCPIVBMPH-UHFFFAOYSA-N 279.296 0.720 0 40 CCAB CNC(=S)NCCCCCCNC(=S)NC 5914101 FZPTVAQWJQKEQG-UHFFFAOYSA-N 262.448 0.735 0 40 CCAB CN1CCN(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)CC1 17008628 DIVXBSKNWNCRCK-RHYQMDGZSA-N 281.356 0.012 0 40 CCAB CCc1cc(=O)[nH]c([C@H]2CCCN2C(=O)COC)n1 19522533 DNLPFONNDLEDCB-SNVBAGLBSA-N 265.313 0.642 0 40 CCAB Cc1c(S(=O)(=O)NC[C@H]2CCCO2)cnn1C 13946747 BQPXKPPEYZMVQP-SECBINFHSA-N 259.331 0.186 0 40 CCAB COC(=O)CCCNC(=O)Cn1nc(C)cc1C 32836612 PFRZFIGONRCYKX-UHFFFAOYSA-N 253.302 0.569 0 40 CCAB Cc1nscc1C(=O)N1CCOC[C@@H]1CC(=O)O 263283543 KGLOTRDFLPOTBP-QMMMGPOBSA-N 270.310 0.767 0 40 CCAB CC(=O)OCC(=O)NC[C@H](O)c1ccc2c(ccn2C)c1 252490877 LDSWPRXHOMQTSA-AWEZNQCLSA-N 290.319 0.891 0 40 CCAB CCOCCC(=O)N1C[C@@H]2OCCN(CC3CC3)[C@H]2C1 2056223981 KFAUYRTZOXKETK-KBPBESRZSA-N 282.384 0.735 0 40 CCAB O=C(O)c1cn([C@H]2CCCN(C(=O)C(F)(F)F)C2)nn1 575607008 XWYYYZVTRWYRGH-LURJTMIESA-N 292.217 0.702 0 40 CCAB Cc1[nH]nc2ncc(B(O)OC(C)(C)C(C)(C)O)cc12 605705486 BDKFBFPVAAVHRI-UHFFFAOYSA-N 277.133 0.520 0 40 CCAB CNc1ccc(Cl)cc1C(=O)NCc1nnn[nH]1 50779456 UDJBYLPCWMTUJO-UHFFFAOYSA-N 266.692 0.825 0 40 CCAB NC(=O)CCn1nnc(-c2cccc(Cl)c2)n1 40485386 NBZHRFLTOADBME-UHFFFAOYSA-N 251.677 0.869 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCCCn1cccn1 40504566 CXXINSISHOJBOG-UHFFFAOYSA-N 284.341 0.857 0 40 CCAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCC1 102227004 OWTFYTMAXIBHKK-GHMZBOCLSA-N 264.325 0.784 0 40 CCAB C[C@@H]1C[C@H](OC(=O)c2ccc(S(C)(=O)=O)cc2)C(=O)O1 32736504 QUIBOZJDUOPKRN-KCJUWKMLSA-N 298.316 0.951 0 40 CCAB COC(=O)CCNC(=O)c1csc(NC(C)=O)n1 32990838 ZWESCQDJYWPWFZ-UHFFFAOYSA-N 271.298 0.394 0 40 CCAB Cn1ccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)n1 2807002 JYSOHYMLAJDERE-SECBINFHSA-N 286.357 0.030 0 40 CCAB Cn1cnn(-c2ccc(NCc3ncc[nH]3)cc2)c1=O 92440662 WHCNZPVGVZNBJS-UHFFFAOYSA-N 270.296 0.906 0 40 CCAB Nc1noc(CCNC(=O)NCc2ccco2)n1 84432754 OGXGDGYYNDYDPV-UHFFFAOYSA-N 251.246 0.287 0 40 CCAB O=S(=O)(O)CCc1cc[n+](CC[n+]2ccccc2)cc1 3152912 QKXJOMYFGRCMLQ-UHFFFAOYSA-O 294.376 0.392 0 40 CCAB CCn1cnnc1CNC(=O)Nc1nncs1 47497961 SEBHUTKUZRFHGH-UHFFFAOYSA-N 253.291 0.471 0 40 CCAB CC(=O)[C@H]1[C@@H](c2cnn(C)c2C)n2ncnc2N[C@]1(C)O 6527552 OGIHHVZSXQBOLL-DMDPSCGWSA-N 290.327 0.249 0 40 CCAB CCc1csc(N2CCN(CC(=O)O)CC2)n1 61894068 TZHMQAASRCPKHE-UHFFFAOYSA-N 255.343 0.912 0 40 CCAB c1cnc(-n2cccn2)c(CNc2ccc3nnnn3n2)c1 24660755 GWGWFJVCLBYDJO-UHFFFAOYSA-N 293.294 0.712 0 40 CCAB Cc1[nH]c2nc(Cc3ccccc3)nn2c(=O)c1CCO 8769557 MYXYVXBWSCAAOZ-UHFFFAOYSA-N 284.319 0.852 0 40 CCAB CSc1nc2ccccc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 50538529 NTVCUHNVJVZSRA-IRCOFANPSA-N 296.348 0.370 0 40 CCAB COCCNC(=O)c1cn(-c2ccc(F)cc2)nn1 57511431 UKXQUEGDLHVLQI-UHFFFAOYSA-N 264.260 0.783 0 40 CCAB COC[C@@H](C(=O)OC)[C@](O)(c1nccn1C)C(F)(F)F 12520173 DTZGRHKECFYGPL-XVKPBYJWSA-N 296.245 0.606 0 40 CCAB CC(C)(NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(N)=O 57050838 GOZUFYPTHSRCPT-JTQLQIEISA-N 289.335 0.420 0 40 CCAB O=C(CN1CCNC(=O)C1)NCCC1=CCCCC1 57450390 DGFJCHCEFIUUCH-UHFFFAOYSA-N 265.357 0.425 0 40 CCAB CN(Cc1ccco1)C(=O)[C@H](N)CCS(C)(=O)=O 35702088 DVRTXYOECSZCIB-SNVBAGLBSA-N 274.342 0.000 0 40 CCAB C[C@@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccccn1 44946922 UQJMQRSZASXVGF-WDEREUQCSA-N 298.364 0.539 0 40 CCAB COCCN1C[C@H](C(=O)N[C@@H](C)c2ccccn2)CC1=O 45308953 ZXFPKLJNDKEXNV-NWDGAFQWSA-N 291.351 0.754 0 40 CCAB NC1=NC(=O)[C@H]([C@]2(O)C(=O)Nc3ccc(Cl)cc32)S1 101476844 OLCBRCKUMGFJMV-HQJQHLMTSA-N 297.723 0.436 0 40 CCAB COc1ccccc1-n1cnnc1SCC(N)=O 3337815 BARVZFXOLVBSEX-UHFFFAOYSA-N 264.310 0.853 0 40 CCAB COc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1 3333295 ZCTMYCMIAGDAIV-LLVKDONJSA-N 255.339 0.972 0 40 CCAB in-vitro COCC(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 3446086 HBMADNXUTJSVDT-UHFFFAOYSA-N 286.353 0.958 0 40 CCAB Cc1oc2ncn(C)c(=O)c2c1C(=O)NCC1CC1 12982018 FULCIODGUWOPBI-UHFFFAOYSA-N 261.281 0.975 0 40 CCAB COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1 4040214 ZSHBIQSHCZPYLV-MRVPVSSYSA-N 273.310 0.535 0 40 CCAB CN(CCc1cccs1)C(=O)[C@@H]1C[C@@H](O)CN1 93289729 CQPWACNZRZYQJK-KOLCDFICSA-N 254.355 0.472 0 40 CCAB CN(C[C@H](O)CN1CCOCC1)[C@H]1C=CCCC1 83245134 IIOAIGRWBMVIIN-KBPBESRZSA-N 254.374 0.720 0 40 CCAB O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1nccs1 4392222 DRVKHQPXNZETMI-ZETCQYMHSA-N 260.340 0.906 0 40 CCAB Cc1ccc(CNC(=O)N[C@H](C)CN2CCOCC2)n1C 65452556 ULPAALCWVMZAPE-GFCCVEGCSA-N 294.399 0.853 0 40 CCAB CCC(=O)N1CCN(C(=O)[C@H]2CCCCN2CC)CC1 65554933 BBMUWJVZWYGNLY-CYBMUJFWSA-N 281.400 0.942 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)C[C@@H](O)CN)cc1C 19685540 FZINSGZJMPUYJX-NSHDSACASA-N 272.370 0.244 0 40 CCAB C[C@H](NC(=O)N1CCN(CC2CC2)CC1)C(=O)N(C)C 80009955 UCZLLFNCCKKJCP-NSHDSACASA-N 282.388 0.200 0 40 CCAB Cc1cnn(C[C@@H](C)NCCC(=O)N2CCOCC2)c1 69534902 VCBFHTWMGSWGKU-CYBMUJFWSA-N 280.372 0.419 0 40 CCAB O=C(Cn1cnnn1)Nc1cc(CCc2ccccc2)n[nH]1 72293593 UEQATSIRHFEFGS-UHFFFAOYSA-N 297.322 0.820 0 40 CCAB CCCCCNC(=O)NC[C@@](C)(O)CN1CCOCC1 72302917 CGEIHHUIYYIPPV-CQSZACIVSA-N 287.404 0.559 0 40 CCAB O=C(CN1CCCNC1=O)N1CCC[C@H](c2ccn[nH]2)C1 84613357 JUZTYSKORWBHOY-NSHDSACASA-N 291.355 0.531 0 40 CCAB CC(C)(NC(=O)[C@@H]1CCCN(c2ncccn2)C1)C(=O)O 95424417 IIMNEKIRDNAKLB-SNVBAGLBSA-N 292.339 0.672 0 40 CCAB CC(=O)N1CCCN([C@H](C(N)=O)c2ccc(F)cc2)CC1 95947226 ZCSMGNCLZVMSEG-AWEZNQCLSA-N 293.342 0.906 0 40 CCAB C[C@@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccccn1 89909924 GJXBHHLSOJVHCP-MNOVXSKESA-N 297.380 0.971 0 40 CCAB CN1CCN(S(=O)(=O)c2cccc3nonc23)CC1 36067103 HCZYUFRYZLFGPV-UHFFFAOYSA-N 282.325 0.159 0 40 CCAB COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218071683 OGGTVMVRAZRNNO-GVXVVHGQSA-N 299.348 0.235 0 40 CCAB CCCOC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 43856601 PZMLCXPGYZXMIJ-GFCCVEGCSA-N 254.286 0.660 0 40 CCAB Cc1nnc(Sc2ccc(N)cc2C(N)=O)n1N 70462451 XEFXQEKVPILCFL-UHFFFAOYSA-N 264.314 0.133 0 40 CCAB Cn1cccc(C(=O)NCCn2ccnc2C2CC2)c1=O 225565550 WJNWELJKFOWFPC-UHFFFAOYSA-N 286.335 0.889 0 40 CCAB O=C(N[C@@H]1CCSC1=O)c1nnn(-c2ccccc2)n1 75163355 CBNNRRULBVYUCN-SECBINFHSA-N 289.320 0.424 0 40 CCAB Nc1nnc(S(=O)(=O)Cc2cccc(F)c2)[nH]1 225970027 FHOSSKJWMKUVHH-UHFFFAOYSA-N 256.262 0.500 0 40 CCAB CC(C)NS(=O)(=O)[C@H]1CCN(Cc2ccnc(N)c2)C1 225615268 YGNXBFBAOLBYSI-LBPRGKRZSA-N 298.412 0.566 0 40 CCAB Cc1nc(NS(C)(=O)=O)sc1C(=O)NC(C)C 225876818 NMMJKFFDYCARPY-UHFFFAOYSA-N 277.371 0.961 0 40 CCAB COC(=O)[C@H]1CS[C@H](C(F)(F)F)CC(=O)N1 225806335 QLXVWELDXDGHRC-UHNVWZDZSA-N 257.233 0.712 0 40 CCAB CC(C)[C@@H]1C(=O)NCCN1C(=O)C1=CCCCO1 98013597 CFRQWQBLHHHEOC-LLVKDONJSA-N 252.314 0.664 0 40 CCAB CN(C)C[C@@H]1CC2(CO1)CN(C(=O)c1ccno1)C2 96078066 PXOKQYHLNCDGQG-JTQLQIEISA-N 265.313 0.467 0 40 CCAB Cc1cccc(NC(=O)CNC(=O)c2ccn(C)n2)n1 96192337 LPYYTNHBMSPATR-UHFFFAOYSA-N 273.296 0.492 0 40 CCAB O=C1C[C@H]2[C@H](CCN2C(=O)c2csnn2)N1CC1CC1 96081303 YMJJLCVLWCGKEQ-QWRGUYRKSA-N 292.364 0.764 0 40 CCAB O[C@H](CNc1ccncc1Cl)CN1CCOCC1 96482668 JYNMZSXETUYYDK-SNVBAGLBSA-N 271.748 0.840 0 40 CCAB CC(C)[C@H](N)c1n[nH]c(CCN2CCOCC2)n1 95534748 ONQIPEPULBSAOU-NSHDSACASA-N 253.350 0.335 0 40 CCAB CN1CCN(C(=O)c2ccnnc2)Cc2cccnc21 96198789 LTQOGWHCEJINIW-UHFFFAOYSA-N 269.308 0.964 0 40 CCAB CNc1nccnc1[C@@H]1CN(Cc2nccn2C)CCO1 257259460 KYMNXGHXGPDLDK-NSHDSACASA-N 288.355 0.825 0 40 CCAB Cn1cncc1CN1CCOC[C@@H](Cc2cncnc2)C1 257236876 HEDRLNKHYIPYLV-AWEZNQCLSA-N 287.367 0.901 0 40 CCAB COCc1nnc2n1CCN(Cc1cc(C)[nH]n1)[C@@H](C)C2 585096848 BQCDGNWJEGMIIG-NSHDSACASA-N 290.371 0.903 0 40 CCAB CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)C3CC(C)C3)C[C@H]2O1 585109232 DMUILHWGIFWPRI-KAKVVRBNSA-N 280.368 0.785 0 40 CCAB COC[C@](C)(O)CNC(=O)C(=O)N[C@@H](C)c1ccccc1 70636848 DFDNILIVMRLSGF-XHDPSFHLSA-N 294.351 0.377 0 40 CCAB Cc1cc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)on1 37143310 WLRBASKGSOIXGR-SNVBAGLBSA-N 258.299 0.290 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@H](O)C3CC3)CC2)no1 85436691 CMYCADHQHNFCNY-ZDUSSCGKSA-N 279.340 0.512 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(C(=O)c2cnc[nH]2)CC1 95950204 CJKVDWFCQUUFJA-LBPRGKRZSA-N 280.372 0.575 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccccc1F 5000205 OLFKCGLSLSRMIB-XVKPBYJWSA-N 268.244 0.877 0 40 CCAB CC(=O)Nc1nc2ccc(C(=O)NCCO)cc2s1 13719981 BKMOVRQOMAFCLA-UHFFFAOYSA-N 279.321 0.977 0 40 CCAB CC[C@@H]1CN(C(=O)C(C)(C)COC)CCN1C[C@@H](C)O 153909495 OFBXYFYDHXENDW-CHWSQXEVSA-N 286.416 0.963 0 40 CCAB Cc1cc(N2CCO[C@H](C(=O)N3CCCC3)C2)ncn1 1889095478 KQNQJARJFJVSJH-LBPRGKRZSA-N 276.340 0.613 0 40 CCAB COC(=O)NC(=O)CN1CCN(c2ccccc2)CC1 35362428 WFFKVFUJSVVZEQ-UHFFFAOYSA-N 277.324 0.691 0 40 CCAB O=C(Cn1cccn1)Nc1cnn([C@@H]2CCOC2)c1 211124562 LQVIPKNNXRDWNP-LLVKDONJSA-N 261.285 0.680 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(C2CC2)[nH]n1 40497461 MICHKJJXNFYUOU-QMMMGPOBSA-N 269.326 0.204 0 40 CCAB CCOC(=O)c1nnsc1NC(=O)C(C(C)=O)C(C)=O 101376895 QKLFDGQTEAGBJA-UHFFFAOYSA-N 299.308 0.448 0 40 CCAB O=C(NCCCn1cnc2ccccc21)[C@H]1C[C@@H](O)CN1 40809454 KUXZBBCITBOQDO-DGCLKSJQSA-N 288.351 0.265 0 40 CCAB CNC(=O)c1ccc(NC(=O)c2cccc[n+]2[O-])cc1 32933196 QEPSNINGOAOYLZ-UHFFFAOYSA-N 271.276 0.932 0 40 CCAB Cc1c(C(=O)OCC(=O)NCC(F)(F)F)cnn1C 22285123 DRKJYJMXKMZPFM-UHFFFAOYSA-N 279.218 0.564 0 40 CCAB CCCS(=O)(=O)NC[C@@H](O)Cc1ccccc1 70958046 QAFDOWMWFGYIFS-LBPRGKRZSA-N 257.355 0.919 0 40 CCAB O=C1NC(=S)NC(=O)C1Nc1cccc(Cl)c1 1689638 PXDPKQWIQKJLKW-UHFFFAOYSA-N 269.713 0.651 0 40 CCAB COC(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)O 1708460 ZOCDRUFCMFNIKQ-SNVBAGLBSA-N 265.265 0.823 0 40 CCAB CCOC(=O)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 1723849 FUFSZNLFYVQPMQ-NSHDSACASA-N 287.337 0.197 0 40 CCAB CCc1nnc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)s1 2486675 JIMSLFNYBGDRMJ-FAYXRDSDSA-N 295.320 0.693 0 40 CCAB CNC(=S)N1CCCC[C@@H]1CCN1CCN(C)CC1 22935612 OTZURXXOWWKYPX-CYBMUJFWSA-N 284.473 0.983 0 40 CCAB O=C(Nc1ccc(-n2cncn2)c(F)c1)[C@H]1CNCCO1 43709613 HVSAUYFEJDULIM-GFCCVEGCSA-N 291.286 0.333 0 40 CCAB COc1cccc(CNC(=O)C(=O)NCCCN(C)C)c1 9991059 BFBHVJDZCPJSEL-UHFFFAOYSA-N 293.367 0.379 0 40 CCAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@@H]12 44020344 HGGAKXAHAYOLDJ-LLVCWYDASA-N 285.321 0.374 0 40 CCAB COC(=O)C1(C(=O)OC)CN1C(=O)Nc1ccccc1 1806406 PZSMCPSKCYWJJN-UHFFFAOYSA-N 278.264 0.619 0 40 CCAB Cc1cc([C@@H]2CCCN2C(=O)C[C@@H]2NC(=O)NC2=O)no1 97636407 NZLLXTZHXBGVSM-UWVGGRQHSA-N 292.295 0.245 0 40 CCAB O=C1CNC(=O)N1CCNCc1ccccc1-n1cccn1 84661851 JMCINESKGLIPMF-UHFFFAOYSA-N 299.334 0.514 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)NC[C@H](O)COc1ccc2c(c1)OCO2 58149542 KGQQDOVOTLIMTO-SCVCMEIPSA-N 293.319 0.927 0 40 CCAB Cc1ccc(CNC(=O)[C@@H](C)S(C)(=O)=O)cn1 44954853 JYCWTRRIIMRYAB-SECBINFHSA-N 256.327 0.439 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)N(C)Cc1cnn(C)c1 44969795 UWIVZCMPNWOODQ-LLVKDONJSA-N 276.344 0.847 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)Nc1nccs1 44936951 DQTHUYJXHSXYCS-VIFPVBQESA-N 270.358 0.985 0 40 CCAB C[C@H]1CCCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C1 28223398 ZBLUEDRKQHIKJR-NWDGAFQWSA-N 288.413 0.917 0 40 CCAB Cc1cnn(CC(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)c1 76052525 KSJDPOCEGVEUJY-UONOGXRCSA-N 292.383 0.371 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCN(c2ccccn2)CC1 3420625 YLMPWKPRKKCUTL-NSHDSACASA-N 291.355 0.048 0 40 CCAB CC(C)CNC(=O)NC(=O)CSc1nnnn1C1CC1 12993000 XFKAKNUTQQNGOE-UHFFFAOYSA-N 298.372 0.582 0 40 CCAB CCOc1ccc(N)cc1S(=O)(=O)N1CCOCC1 3888860 MVMHPARTIOLHSN-UHFFFAOYSA-N 286.353 0.688 0 40 CCAB COCc1nc(C)cc(N[C@H]2CCC[C@H]2C(N)=O)n1 95415013 HKGCYASDNFRBLI-ZJUUUORDSA-N 264.329 0.997 0 40 CCAB COc1cc(OC)cc(C(=O)NN2CCOCC2)c1 6126764 HOVGWTWFAAIWJS-UHFFFAOYSA-N 266.297 0.681 0 40 CCAB C[C@@H]1C[C@@H](C2=CNC(=S)N[C@@H]2C)NC(=S)N1 4477961 KGFDXEKNVFNYPZ-JKMUOGBPSA-N 256.400 0.361 0 40 CCAB O=c1[nH]nc(SCCO)n1Cc1ccccc1 14123376 VSOYHWWSPXXYKU-UHFFFAOYSA-N 251.311 0.704 0 40 CCAB CN(C)CCNC(=O)Cn1cnc2ccccc2c1=O 6584642 WAFJLGXTEKLXHZ-UHFFFAOYSA-N 274.324 0.074 0 40 CCAB C[C@H](C(=O)NC(C)(C)C)N1CCC[C@H](S(N)(=O)=O)C1 95405686 JZJCYSVYJWPTRI-ZJUUUORDSA-N 291.417 0.043 0 40 CCAB C[C@@H](CNS(=O)(=O)c1ccccc1)n1cncn1 4988344 FHFPWQFQKYHNFS-JTQLQIEISA-N 266.326 0.818 0 40 CCAB Cc1ccc(SCC(=O)NCC(N)=O)cc1C 7678145 FNYSBZAXWBFIPR-UHFFFAOYSA-N 252.339 0.997 0 40 CCAB CCCC1(CCC)NC(=O)N(CC(=O)NC)C1=O 9500973 ZSSVOQGVWGKHRF-UHFFFAOYSA-N 255.318 0.623 0 40 CCAB CCC(=O)N1CCN(C(=O)NCCCCC(=O)OC)CC1 71855105 YKBPOZIGDOCMDX-UHFFFAOYSA-N 299.371 0.594 0 40 CCAB NC1=NC(=O)[C@@H]([C@]2(O)C(=O)Nc3ccc(Cl)cc32)S1 17878488 OLCBRCKUMGFJMV-CPCISQLKSA-N 297.723 0.436 0 40 CCAB CN1CCN(c2ccc(-n3cnnc3)cc2N)CC1 70461783 DBWFMCZNOHRHRP-UHFFFAOYSA-N 258.329 0.601 0 40 CCAB Cc1ccccc1C(=O)N1CCN(C(=O)[C@H](C)O)CC1 97032248 WNMGZWVYZWYTNG-LBPRGKRZSA-N 276.336 0.660 0 40 CCAB CN(C)C[C@H]1CN(c2ncnc3c2CCC3)CCO1 72276588 QOIWETWSYMLWDT-NSHDSACASA-N 262.357 0.732 0 40 CCAB Cc1cccc(CS(=O)(=O)N2CC(CO)C2)c1 97109084 YMBUTOMLWHTAPH-UHFFFAOYSA-N 255.339 0.749 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CCN(C)c1ccccc1 85794882 VXNQSQGLORDKKO-KGLIPLIRSA-N 278.352 0.731 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC1CCN(C)CC1 74861093 PHQONRCHALRKFX-UHFFFAOYSA-N 273.358 0.664 0 40 CCAB COCCN(CC(=O)O)C(=O)[C@H]1C[C@@H]1c1ccco1 89410454 GDRGVDRENHDJAD-UWVGGRQHSA-N 267.281 0.943 0 40 CCAB CCCc1cc(=O)oc2c1c(=O)n(C)c(=O)n2C 72408150 NZFZQMZOTURXOQ-UHFFFAOYSA-N 250.254 0.143 0 40 CCAB CN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccc(F)cc1 62702259 NZXXCMDAIUIOTE-MNOVXSKESA-N 253.229 0.809 0 40 CCAB NCCC(=O)NCc1nc(-c2ccccc2F)no1 72220481 ORJXHEKXFWOMNW-UHFFFAOYSA-N 264.260 0.841 0 40 CCAB COC(=O)CN(C(=O)C(C)(C)C)[C@@H]1CCS(=O)(=O)C1 32641245 ZJXUJVDTSLINAN-SECBINFHSA-N 291.369 0.221 0 40 CCAB CN1CCO[C@](C)(C(=O)NCCN2CCCCC2)C1 72379361 LYGHIFFMNBILDQ-AWEZNQCLSA-N 269.389 0.309 0 40 CCAB O=C([C@H]1COc2ccccc2O1)N1CCC[C@@H](O)C1 35106578 XWAYGGBYURUVNR-ZWNOBZJWSA-N 263.293 0.810 0 40 CCAB CC(=O)Nc1nnc(S(=O)(=O)Nc2cccnc2)s1 74817335 XYNXZGNUCOZRPG-UHFFFAOYSA-N 299.337 0.692 0 40 CCAB COC[C@@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218497704 VAVRQHQMYBAXIR-RWMBFGLXSA-N 287.356 0.928 0 40 CCAB COCc1nnc(NC(=O)c2cccc[n+]2[O-])s1 46085460 SLALILSUUNJGCK-UHFFFAOYSA-N 266.282 0.570 0 40 CCAB O=C1c2ccc(F)cc2S(=O)(=O)N1Cc1ncccn1 225777784 WBOBBYFSKBWDAO-UHFFFAOYSA-N 293.279 0.960 0 40 CCAB CNC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O 223252577 OXUWHDSNZAFQGW-UHFFFAOYSA-N 270.354 0.503 0 40 CCAB O=S(=O)(Nc1cnc2ccnn2c1)N1CCCC1 225576595 LKMBBIJSGFBJKS-UHFFFAOYSA-N 267.314 0.482 0 40 CCAB COc1cc(-c2nnn(CC(=O)O)n2)ccc1O 44965592 WCHAFVSSQVKBIO-UHFFFAOYSA-N 250.214 0.139 0 40 CCAB O=C([C@H]1C[C@@]2(CCCNC2)CO1)N1CCOCC1 96224850 GWGXUSFCMLXYGN-DGCLKSJQSA-N 254.330 0.004 0 40 CCAB CCn1ncc(-n2ccc(C(=O)O)n2)c(Cl)c1=O 96517396 RUNDSYWSNLUNJL-UHFFFAOYSA-N 268.660 0.801 0 40 CCAB C[C@@]1(O)CCN(C2CCCC2)C[C@H]1n1ccc(O)nc1=O 257339333 ZBGZECNHPUCDRD-IUODEOHRSA-N 293.367 0.889 0 40 CCAB CCOC(=O)CN1[C@@H]2CC(=O)C[C@H]1C[C@@H](C(=O)OCC)C2 263584062 JCXUVTNCQZYKOG-CNDDSTCGSA-N 297.351 0.925 0 40 CCAB Cc1cc(C(=O)N2Cc3ccnn3CC[C@@H]2CO)on1 585097465 LZAICCMNGMOZMV-LLVKDONJSA-N 276.296 0.587 0 40 CCAB CC[C@@H]1CN(C(=O)NCCc2cnn(C)c2)CCO1 69455565 BNXFUTAWGZLTAH-GFCCVEGCSA-N 266.345 0.783 0 40 CCAB C[C@H](NC(=O)c1nccnc1N)C(=O)N1CCCCC1 48704124 PMQQAPHPUYOBCV-VIFPVBQESA-N 277.328 0.190 0 40 CCAB O=C([C@@H]1CCOC1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96182452 AGICDNMCWQKTSV-UPJWGTAASA-N 288.351 0.408 0 40 CCAB Cc1cnn([C@H](C)[C@H](C)NCCCS(N)(=O)=O)c1 75606756 YSUBFGGPEQDJOE-WDEREUQCSA-N 274.390 0.409 0 40 CCAB O=C(N[C@H]1CCSC1=O)c1cc2n(n1)CCCO2 90626742 UKTKIDBSIVHTLY-ZETCQYMHSA-N 267.310 0.428 0 40 CCAB O=C(NC[C@]1(O)CCOC1)C(=O)Nc1cccc(F)c1 179648649 DJYRPRURWPUUDJ-CYBMUJFWSA-N 282.271 0.032 0 40 CCAB COCCn1c(C)cc2oc(=O)cc(O)c2c1=O 16756341 BSDIBTLXCSJAGH-UHFFFAOYSA-N 251.238 0.615 0 40 CCAB Cc1ccc(NC(=O)C[C@@H]2OCCN(CCN)C2=O)cc1 17022653 DETQFDJYHIZBAM-ZDUSSCGKSA-N 291.351 0.510 0 40 CCAB CCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 7425529 PSCZKONRHNUIGI-UHFFFAOYSA-N 291.355 0.680 0 40 CCAB COc1cccc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)c1 643585656 WAGVKSIGNDMAED-BNOWGMLFSA-N 295.335 0.447 0 40 CCAB O=C(NCC(=O)N1CCCC1)c1cc(C2CC2)[nH]n1 36397565 AWOICAFBLZHBGB-UHFFFAOYSA-N 262.313 0.639 0 40 CCAB CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 36383592 NWWJFXMVDQMJIP-UHFFFAOYSA-N 279.315 0.928 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@@H](O)CN1 37801116 GADGAJYSWCZKTO-MNOVXSKESA-N 278.308 0.097 0 40 CCAB O=C(c1ccc(=O)[nH]n1)N1CC(Oc2cccnc2)C1 238860402 KNXHZPHNYNAMOM-UHFFFAOYSA-N 272.264 0.068 0 40 CCAB COC(CNC(=O)c1cccnc1O[C@@H]1CCOC1)OC 253398068 GLGITSPUMFFHGR-SNVBAGLBSA-N 296.323 0.598 0 40 CCAB COC[C@H]1CN(S(=O)(=O)C2CC2)Cc2cn(C)nc21 1259272232 KMLHMXGYWDAHEB-SNVBAGLBSA-N 285.369 0.458 0 40 CCAB O=C1NCCN1C(=O)NC[C@@H](O)c1cccs1 206715538 DKGFEQCBWQEQRA-SSDOTTSWSA-N 255.299 0.516 0 40 CCAB CCc1nnc(Cn2nnn(-c3cccs3)c2=O)o1 31793603 QVPFOEQUYACZED-UHFFFAOYSA-N 278.297 0.484 0 40 CCAB C[C@@H]1CN(S(=O)(=O)Cc2ccon2)C[C@@H](C)O1 78050740 RZUKTHAHXXGRIK-RKDXNWHRSA-N 260.315 0.614 0 40 CCAB O=C(O)c1ccc(CNC(=O)[C@H]2COCCO2)cc1 37452938 DBWQYHSDMVJHEL-LLVKDONJSA-N 265.265 0.416 0 40 CCAB COC(OC)[C@@]1(c2ccccc2)NC(=O)NC1=O 2044120 XQVJTXVVVSMTPU-LBPRGKRZSA-N 250.254 0.340 0 40 CCAB CC(=O)[C@@H](C)C(=O)N1C(=O)N(C)[C@@]2(C)N(C)C(=O)N[C@]12C 6442514 OUQMTPPQUKTVHA-KEMBBXRSSA-N 296.327 0.193 0 40 CCAB C[C@H](NC(=O)N1CCOCC1)[C@@H](C)N1CCOCC1 104774432 OMLYLJWKIVFBEU-NWDGAFQWSA-N 271.361 0.137 0 40 CCAB C[C@@H](NC(=O)N1CCOCC1)[C@@H](C)N1CCOCC1 104774435 OMLYLJWKIVFBEU-VXGBXAGGSA-N 271.361 0.137 0 40 CCAB CC(=O)N1CCO[C@@]2(CCCN(C[C@H]3CCOC3)C2)C1 107282721 UYVWESKNGUPQHN-HUUCEWRRSA-N 282.384 0.736 0 40 CCAB CCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 1592161 ATCGGYSJTZZYPZ-UHFFFAOYSA-N 251.290 0.172 0 40 CCAB Cc1ccc2c(c1)CC[C@@H]2NC(=O)C[C@H]1NC(=O)NC1=O 56316297 CNJZMFWLCBEDMZ-NWDGAFQWSA-N 287.319 0.697 0 40 CCAB COc1ccc(OC)c(CNC(=O)[C@@H](C)NC(N)=O)c1 25824233 MFKPQMMRTANWND-MRVPVSSYSA-N 281.312 0.377 0 40 CCAB C[C@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)CCO1 9853889 PVCDGMJNKLAJSQ-JTQLQIEISA-N 283.349 0.951 0 40 CCAB C[C@H]1CCCCN1CCNC(=O)[C@H]1CC(=O)N(C2CC2)C1 108061792 UKPMIGCMXAYJQD-STQMWFEESA-N 293.411 0.988 0 40 CCAB CC(C)[C@H](N)C(=O)N1CCN(c2ccc(F)cn2)CC1 97234178 WRGFTPCIHPQKRI-ZDUSSCGKSA-N 280.347 0.853 0 40 CCAB c1ncn(CCN2CCn3c(nnc3C3CC3)C2)n1 84618665 KQJSESJFEDEXQH-UHFFFAOYSA-N 259.317 0.263 0 40 CCAB CC(C)[C@H](OC(=O)c1ccncc1)C(=O)NC(N)=O 11082088 SISRCXUIYKGDBJ-VIFPVBQESA-N 265.269 0.458 0 40 CCAB O=C(NCc1ccc(-n2cncn2)cc1)c1ccc(=O)[nH]c1 45808016 BZWCOXVSQDYQGN-UHFFFAOYSA-N 295.302 0.886 0 40 CCAB Cn1nc(N)nc1N1CCN(c2ccc(F)cc2)CC1 2558759 FXJSLYLCOIANNG-UHFFFAOYSA-N 276.319 0.863 0 40 CCAB CC(=O)N(C)CC(=O)N1CCN(Cc2cc(C)no2)CC1 46042770 VEAZHPUBALZQLL-UHFFFAOYSA-N 294.355 0.106 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N[C@H](c1ccccc1)C1CC1 12918297 ADZRSKSWDICIKS-OAHLLOKOSA-N 299.330 0.804 0 40 CCAB CC(C)(C)Nc1nc(C(N)=O)nc(N2CCOCC2)n1 3645012 CLUZPGIFNKUKAK-UHFFFAOYSA-N 280.332 0.018 0 40 CCAB CSc1nsc(NC(=O)NCc2cn[nH]n2)n1 97016139 JABILXOYHRPGFI-UHFFFAOYSA-N 271.331 0.700 0 40 CCAB CC(C)[C@@](N)(CC[P@](=O)(O)CCC(=O)O)C(=O)O 4029825 RHIRZGFEBGVSJD-JTQLQIEISA-N 281.245 0.560 0 40 CCAB biogenic O=S(=O)(c1ccc(F)cc1)N1CCCNCC1 4219037 YRDIFWYHRMGHLI-UHFFFAOYSA-N 258.318 0.810 0 40 CCAB in-vitro CC(=O)c1cccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)c1 20156454 JQEYAIDOPPKIRI-UHFFFAOYSA-N 288.259 0.356 0 40 CCAB CCc1nc(CC(=O)N2CCN(C[C@@H](C)O)CC2)cs1 71871357 OIHGZWUNKDUROQ-LLVKDONJSA-N 297.424 0.773 0 40 CCAB Cc1n[nH]c(Nc2ccc3c(c2)OCCO3)nc1=O 16776985 NPJWQMZTIWJLRQ-UHFFFAOYSA-N 260.253 0.988 0 40 CCAB O=C(CN1CCN(c2ccccn2)CC1)O[C@@H]1CCOC1 95943890 VXFFPOPJTFJQSU-CYBMUJFWSA-N 291.351 0.536 0 40 CCAB CC(C)(C)OC(=O)N1CCn2c(CO)nnc2C1 75844688 WYGKZFVCCHAULD-UHFFFAOYSA-N 254.290 0.521 0 40 CCAB in-vitro CS(=O)(=O)N1CCN(c2nc3ccccc3[nH]2)CC1 38554308 HEWVDXOYDQTWFT-UHFFFAOYSA-N 280.353 0.645 0 40 CCAB NC(=O)[C@]1(NCc2ccccc2)CN2CCC1CC2 37941351 MUWWLWQIZDURKD-HNNXBMFYSA-N 259.353 0.726 0 40 CCAB O=C(c1cc(-c2cccnc2)[nH]n1)N1CCn2ncnc2C1 72398384 PXQANGYBFOQGQB-UHFFFAOYSA-N 295.306 0.719 0 40 CCAB Cn1ccc(C(=O)N2CCO[C@@H](c3cc[nH]n3)C2)n1 72385782 IDWAQKBVWNFAAG-LLVKDONJSA-N 261.285 0.357 0 40 CCAB CCCCS[C@@H]1CS(=O)(=O)C[C@@H]1NC=O 217407123 FQHYXCGGGGTMLQ-DTWKUNHWSA-N 251.373 0.431 0 40 CCAB CCOC(=O)CN(C1CCCC1)S(=O)(=O)N(C)C 81074340 NCIQKVZSOIDQES-UHFFFAOYSA-N 278.374 0.601 0 40 CCAB CC(=O)N1CCOC[C@]2(CN(Cc3ccco3)CCO2)C1 96049897 RLCGHANLUCWPEI-HNNXBMFYSA-N 294.351 0.729 0 40 CCAB O=C(O)c1nnn2c1C(=O)N(Cc1ccccc1)CC2 96032002 MNUVWRIKPSLMKP-UHFFFAOYSA-N 272.264 0.632 0 40 CCAB CCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CCOC 96056508 DXJOHAGYMPNTNK-GHMZBOCLSA-N 290.385 0.048 0 40 CCAB c1ncn(Cc2cnc3n2CCN([C@H]2CCOC2)C3)n1 96201158 OFCUNGYDYXABHM-NSHDSACASA-N 274.328 0.127 0 40 CCAB CSC[C@](C)(O)CNc1ccc2nnc(C)n2n1 96453725 PAEUAXUQHXDSGD-LLVKDONJSA-N 267.358 0.959 0 40 CCAB CN(C)C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1 96055722 QWBQZJVJMFUGHW-NWDGAFQWSA-N 274.324 0.943 0 40 CCAB Cc1nc(NC(=O)CCn2c(C)csc2=O)n(C)n1 97374363 LRUKBPQARBQYPH-UHFFFAOYSA-N 281.341 0.684 0 40 CCAB CC(=O)N1CCC[C@@H]1c1cnc(CCC(N)=O)cn1 257286163 PKNRKIQXGFSRBP-GFCCVEGCSA-N 262.313 0.578 0 40 CCAB Oc1cc(CC[C@@H]2CN(c3ccncn3)CCO2)ncn1 257262153 LKIHEYGVMIBDDL-GFCCVEGCSA-N 287.323 0.810 0 40 CCAB OCCn1ccc(NCc2cnn(CC(F)F)c2)n1 256054092 UXCZFOHKDRJVRG-UHFFFAOYSA-N 271.271 0.949 0 40 CCAB CN1CCC(NCc2noc([C@@H]3CCC(=O)N3)n2)CC1 1775963785 CLDCDGSUTPZTFU-JTQLQIEISA-N 279.344 0.205 0 40 CCAB biogenic,in-vitro CCN1C[C@@H](C(=O)NCc2ccc(C)nc2)CC1=O 49201380 QGZIRWQSKBVNRE-LBPRGKRZSA-N 261.325 0.875 0 40 CCAB C[C@@H](C(N)=O)N1CCN(c2ccc(F)cc2)CC1 57290200 PAUDYIQAKIYHQX-JTQLQIEISA-N 251.305 0.822 0 40 CCAB CCNC(=O)CNC(=O)C(=O)Nc1ccc(C)c(C)c1 61507361 JCEZXTPKNLYBCN-UHFFFAOYSA-N 277.324 0.494 0 40 CCAB CCOCC(=O)NC[C@H](O)c1ccc2c(c1)CCO2 85558852 XYNSSAANFPIDTQ-LBPRGKRZSA-N 265.309 0.808 0 40 CCAB CC[C@H]1CN([C@@H]2CCN(c3cnn(C)c3)C2=O)CCO1 84736498 CKBHQOPVASVGGS-QWHCGFSZSA-N 278.356 0.636 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCOC[C@@H]2C(=O)O)cc1C 88376610 BQCYTJKRKCFQDU-GFCCVEGCSA-N 299.348 0.778 0 40 CCAB Cc1cc(O[C@H]2CCN(S(=O)(=O)C3CC3)C2)cc(=O)o1 206968067 UCAZEXYUMDBDTP-JTQLQIEISA-N 299.348 0.894 0 40 CCAB CN(C)S(=O)(=O)c1cccc(C(=O)c2nccn2C)c1 6167927 LCOKQIBYZNSVPT-UHFFFAOYSA-N 293.348 0.901 0 40 CCAB CC(=O)N(C)[C@H]1CCN(Cc2ccn(C)c(=O)c2)C1 1032845052 YGHRTNYUUROBTM-ZDUSSCGKSA-N 263.341 0.438 0 40 CCAB CN(Cc1cccc(F)c1)CN1C(=O)C(=O)N(C)C1=O 23623763 GKYCIDFLEKJHLA-UHFFFAOYSA-N 279.271 0.636 0 40 CCAB CCNC(=O)c1ccc(N[C@H]2C[C@H]3CC[C@H]2O3)nn1 108104770 ZUJBZFRHQHUSEP-DVVUODLYSA-N 262.313 0.958 0 40 CCAB O=C(c1ccccn1)N1CCN(c2cnccn2)CC1 25342804 SDOYKIQFXGTOSP-UHFFFAOYSA-N 269.308 0.834 0 40 CCAB CCCC[C@H](NC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)O 2060999899 ONDPTZWKTQLBRH-CIUDSAMLSA-N 275.301 0.059 0 40 CCAB COc1ccc(C(=O)NCCOCCn2cccn2)cn1 585150440 OLPKUNVXDQAPAG-UHFFFAOYSA-N 290.323 0.733 0 40 CCAB Oc1nc2c(-c3nnn[nH]3)cnn2c2ccccc12 20390482 XCBIYEHDOASYDV-UHFFFAOYSA-N 253.225 0.768 0 40 CCAB CCOC(=O)N[C@@H]1CCCN(Cc2nnnn2C2CC2)C1 40540268 SFUHSXSVKOCVDV-SNVBAGLBSA-N 294.359 0.719 0 40 CCAB CN(C)c1ncccc1CNC(=O)c1ccc(=O)[nH]c1 32924801 YSPIEWOERVMXHV-UHFFFAOYSA-N 272.308 0.766 0 40 CCAB CCOC(=O)[C@H](C)Sc1nc2[nH]ncc2c(=O)[nH]1 4249720 QXXNALRNIBKXBK-YFKPBYRVSA-N 268.298 0.690 0 40 CCAB Nc1ccccc1C(=O)OCC(=O)N1CCOCC1 6896515 FADBRIOTVSPUPO-UHFFFAOYSA-N 264.281 0.284 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Nc1ccccc1OCCOC 58161438 SWWXETHNSUEOBH-SNVBAGLBSA-N 295.339 0.968 0 40 CCAB NC(=O)CN1CCN(C(=O)c2cc3ccccc3o2)CC1 26727289 UUFXIQBZDKFNSX-UHFFFAOYSA-N 287.319 0.676 0 40 CCAB CN(Cc1cccnc1)S(=O)(=O)c1cnn(C)c1 44937160 QPFAQGQUXJBLJP-UHFFFAOYSA-N 266.326 0.636 0 40 CCAB CN(Cc1ccncc1)C(=O)NC[C@@H]1CCS(=O)(=O)C1 45673214 OMCFISIFEYBYHU-LBPRGKRZSA-N 297.380 0.658 0 40 CCAB Cc1cc(NC(=O)Cn2nnnc2C(C)(C)C)n(C)n1 67648261 ZYNPAEYSMWRXKL-UHFFFAOYSA-N 277.332 0.651 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)N(C)CC(=O)N(C)C 12802877 IMTJJCMILVVCQT-UHFFFAOYSA-N 288.344 0.843 0 40 CCAB CCn1cc(NC(=O)[C@H]2CCN(C)C(=O)C2)ccc1=O 48737864 UMHHDCXQHUASOF-JTQLQIEISA-N 277.324 0.675 0 40 CCAB CCc1ncc(C(=O)NCCN2CCOCC2)s1 49157157 XIGWIGGEHZNCIK-UHFFFAOYSA-N 269.370 0.768 0 40 CCAB CCCCNC(=O)Nc1cn(CC)nc1C(N)=O 13331235 QGZONNRZTDBLDX-UHFFFAOYSA-N 253.306 0.924 0 40 CCAB CCn1cc([C@H]2NC(=S)NC(C)=C2C(N)=O)cn1 6637136 FHXPZCMGUCDTPL-SECBINFHSA-N 265.342 0.181 0 40 CCAB CCN(C1CCN(CC(OC)OC)CC1)S(C)(=O)=O 97095462 MYNUTMNFIBQCQH-UHFFFAOYSA-N 294.417 0.351 0 40 CCAB C[C@@H](NC(=O)c1ccccc1OC(F)F)C(N)=O 71813726 JCKRNLDSVSGWHV-ZCFIWIBFSA-N 258.224 0.892 0 40 CCAB COC[C@H](O)CN(C)c1ccc(-n2ccc(C)n2)nn1 84247996 SFVKYIMKTNIGFV-LLVKDONJSA-N 277.328 0.414 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)C2CCC2)CC1 69739923 RQZIVJVETJUZST-ZDUSSCGKSA-N 270.373 0.328 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)C2CCCC2)CC1 69739906 IDEGCLMPMPBCBV-CQSZACIVSA-N 284.400 0.718 0 40 CCAB C[C@@H]1CN(C2CCN(CC(=O)NC3CC3)CC2)CCO1 71997621 KPRWSDFLPQXKKG-GFCCVEGCSA-N 281.400 0.450 0 40 CCAB O=C(NCC[S@](=O)c1ccccc1)N1CCOCC1 95957612 HGQGZWHJHPDVQH-LJQANCHMSA-N 282.365 0.836 0 40 CCAB Cc1nc(CN2CCC(N3CCN(C)C3=O)CC2)no1 75131485 PHXOMHYZAGNDBL-UHFFFAOYSA-N 279.344 0.710 0 40 CCAB CCOC[C@H]1CN(c2ccc3nncn3n2)Cc2cncn21 306126246 DQSIMMBSGLWBIS-GFCCVEGCSA-N 299.338 0.919 0 40 CCAB C[C@H](N)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 79391192 CQFOXLLECNDEMJ-VIFPVBQESA-N 271.361 0.849 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CN 218618008 BHCRJYAUOWTJIT-UTUOFQBUSA-N 272.345 0.382 0 40 CCAB O=C(Cn1cc(-c2ccccc2)ncc1=O)N1CCOCC1 72406028 RMQGQFSWCWGRDN-UHFFFAOYSA-N 299.330 0.769 0 40 CCAB CC[C@](NC(=O)c1cnccn1)(C(N)=O)C(C)C 182546592 HLCIPDHBUQCQSO-GFCCVEGCSA-N 250.302 0.497 0 40 CCAB C[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)CN 79418559 UMPNJHZLTUCHOY-LBPRGKRZSA-N 291.351 0.815 0 40 CCAB C[C@@H](O)[C@H](NC(=O)N(C)c1ccc(F)cc1)C(=O)O 49966212 QPZKMXSXWVCULG-XCBNKYQSSA-N 270.260 0.806 0 40 CCAB CCO[C@H]1C[C@](O)(CNC(=O)Cc2ccn(C)n2)C1(C)C 191741940 LAENIPTWFVNBHC-WFASDCNBSA-N 295.383 0.645 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1CCc1ccccc1F 137553247 JKFVBWLEDDBZDJ-CYBMUJFWSA-N 294.326 0.732 0 40 CCAB CCOC(=O)Cc1c(C)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] 89261939 XYKYQTACLADPKR-UHFFFAOYSA-N 292.291 0.529 0 40 CCAB Cc1csc(NC(=O)Cn2ncsc2=O)n1 190671602 BVBJZCDRZCFQFM-UHFFFAOYSA-N 256.312 0.708 0 40 CCAB O=C(Cc1ccoc1)N[C@@H](CO)CN1CCCCC1 330614703 TXUUESLINDPKDQ-CYBMUJFWSA-N 266.341 0.785 0 40 CCAB CC(=O)c1cn(Cc2ccn(C(C)C)n2)c(=O)n(C)c1=O 96469085 HEBXSTLFDZRSIN-UHFFFAOYSA-N 290.323 0.575 0 40 CCAB CC[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@H]1O 330510605 QKXVCPMPTAYLSU-UONOGXRCSA-N 284.400 0.718 0 40 CCAB NS(=O)(=O)N1CCN(c2cc(F)ccc2F)CC1 96455651 OXHXUGGNOPGCFX-UHFFFAOYSA-N 277.296 0.290 0 40 CCAB CNS(=O)(=O)c1ccc2nc3n(c(=O)c2c1)CCC3 256052416 NEGTXJDDICXDOS-UHFFFAOYSA-N 279.321 0.251 0 40 CCAB O=C(O)Cn1c(=O)[nH]c2c(oc3ccccc32)c1=O 96515978 JCHHVMGPLNASIT-UHFFFAOYSA-N 260.205 0.521 0 40 CCAB Cc1ncnc2c1CCN(C(=O)Cc1ccn(C)n1)CC2 585110534 STPHZPLUWNLFQN-UHFFFAOYSA-N 285.351 0.688 0 40 CCAB CNC(=O)[C@@]1(C)CN(CC2(O)CCCCCC2)CCO1 585286372 OGJXQCLPQJWVGZ-CQSZACIVSA-N 284.400 0.909 0 40 CCAB CCOC[C@H]1Cc2c(ncn2C)CN1S(C)(=O)=O 585094967 XPCWGZFQBLOMSA-SECBINFHSA-N 273.358 0.143 0 40 CCAB COCCNC(=O)[C@H]1CN(c2cccc(C)c2)CCO1 72381147 LEOJRMIGKXFLRO-CQSZACIVSA-N 278.352 0.963 0 40 CCAB COC(=O)CNS(=O)(=O)c1cccc(Cl)c1 35154719 NEDXOHRWHPOLAP-UHFFFAOYSA-N 263.702 0.791 0 40 CCAB CCCNC(=O)CN1CCN(C(=O)OCC(C)C)CC1 60782616 LMPNBYQABYIKKP-UHFFFAOYSA-N 285.388 0.923 0 40 CCAB NC(=S)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 5685508 XBUBCZKZEGLFRJ-SNVBAGLBSA-N 263.322 0.997 0 40 CCAB Cc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1 16291973 VXIQBQOLCGVSAQ-VIFPVBQESA-N 250.254 0.053 0 40 CCAB CCn1ccc2ccn(CCNS(C)(=O)=O)c(=O)c21 575605362 DPMLXTRIFLCAID-UHFFFAOYSA-N 283.353 0.372 0 40 CCAB O=C1CN(C(=O)c2ccc3ccccc3n2)CCN1 5938233 POODJVFMWKHQJW-UHFFFAOYSA-N 255.277 0.807 0 40 CCAB CCc1ccc(S(=O)(=O)N2CCO[C@@H](CN)C2)cc1 11887534 XOPHLSYZPBEITG-LBPRGKRZSA-N 284.381 0.597 0 40 CCAB CN(C)C(=O)c1nn(C)c2c1CN(C(=O)c1cc[nH]c1)C2 1565548538 ZXPSBBRJFKJWLD-UHFFFAOYSA-N 287.323 0.606 0 40 CCAB COCCNC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 3672296 JLWBNAJSCCTQHI-NSHDSACASA-N 292.335 0.811 0 40 CCAB CCCNC(=O)CSc1nnc2[nH]c(=O)cc(CC)n12 9018341 YJSXKVWMKANLEQ-UHFFFAOYSA-N 295.368 0.598 0 40 CCAB CCOC(=O)Cn1nnc(-c2ccc(OC)c(N)c2)n1 15108166 XIQYYHWYKNWPDJ-UHFFFAOYSA-N 277.284 0.494 0 40 CCAB CNC(=O)c1cc(NC(=O)NCC(=O)N(C)C)ccc1F 50087979 GTJBCRUZBDRVIU-UHFFFAOYSA-N 296.302 0.395 0 40 CCAB COC(=O)c1ccn(CC(=O)Nc2cn(C(C)C)nn2)n1 20210365 NQJVYQCTJRLZAS-UHFFFAOYSA-N 292.299 0.481 0 40 CCAB CCOc1ccc([C@H](C)NC(=O)Cn2cnnn2)cc1 40489223 CHEMHEJGPLHMEF-JTQLQIEISA-N 275.312 0.949 0 40 CCAB COC(=O)CSc1nnnn1-c1ccccc1 296339 WLAIWLWNUGVBEF-UHFFFAOYSA-N 250.283 0.927 0 40 CCAB C[C@@H]1CC(=O)N(C[C@H](O)CN(C)Cc2ccccc2)C1=O 101510165 WQWLEOLUNJUCOU-TZMCWYRMSA-N 290.363 0.874 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCOC2=O)c1 21048594 HWVWQSRMJLLTDZ-LLVKDONJSA-N 283.305 0.483 0 40 CCAB C[C@@H]1C[C@@H](OC(=O)c2ccc(S(C)(=O)=O)cc2)C(=O)O1 32736502 QUIBOZJDUOPKRN-LDYMZIIASA-N 298.316 0.951 0 40 CCAB CN(C)CCNC(=O)c1coc(=O)c(Br)c1 529103 QWECBWLQUCGEJG-UHFFFAOYSA-N 289.129 0.694 0 40 CCAB Nc1cc(N)nc(SCC(=O)N2CCCCC2)n1 421016 VHNVKLOFDFAMRJ-UHFFFAOYSA-N 267.358 0.746 0 40 CCAB CN1C(=O)C(C(=O)c2cc(Cl)c[nH]2)C(=O)N(C)C1=O 103502003 HHUDQNIMPTVFHM-UHFFFAOYSA-N 283.671 0.517 0 40 CCAB COc1ccc([C@]2(C(OC)OC)NC(=O)N(C)C2=O)cc1 2044113 DTDSZZOZTDQJAN-AWEZNQCLSA-N 294.307 0.691 0 40 CCAB O=C(NCCn1ccnc1)[C@H]1COc2ccccc2O1 41979424 QVGLKTGNXPBYGH-CYBMUJFWSA-N 273.292 0.839 0 40 CCAB CC(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1 22471097 LVKQLGPGPJNDQB-UHFFFAOYSA-N 288.307 0.179 0 40 CCAB biogenic O=C(NCc1cccc(Br)c1)[C@@H]1C[C@H](O)CN1 42419119 ODTXPUOASNIPPJ-QWRGUYRKSA-N 299.168 0.788 0 40 CCAB C[C@H](OC(=O)c1ccccc1S[C@@H](C)C(N)=O)C(N)=O 6424200 YBLCUFNBZGKBPF-YUMQZZPRSA-N 296.348 0.683 0 40 CCAB O=C(Nc1nc2c(s1)CCC2)c1ccc(=O)[nH]n1 25767320 PWTQLIMTFXJJAG-UHFFFAOYSA-N 262.294 0.967 0 40 CCAB Cc1ccc(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)n1 44394621 ZDYUESPHLGLSDC-UHFFFAOYSA-N 287.275 0.919 0 40 CCAB O=C(O)CCN1CCN(C(=O)CC(F)(F)F)CC1 35687004 HTSBLNZTAURHAI-UHFFFAOYSA-N 268.235 0.558 0 40 CCAB Cn1ccs/c1=N\C(=O)CNC(=O)C(C)(C)C 102915875 KIMZRVMFMAOZHZ-RAXLEYEMSA-N 255.343 0.676 0 40 CCAB CCNC(=O)C1CCN(c2cc(C)nc3ncnn23)CC1 26711447 KFVKEQKDQGRMKA-UHFFFAOYSA-N 288.355 0.785 0 40 CCAB NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1 11755715 XXIWWIAYQHHCJY-UHFFFAOYSA-N 283.397 0.093 0 40 CCAB COc1ccnc(N2CCC[C@@H]2C(=O)N2CCOCC2)n1 46483968 NSAZCUZOSNHMPN-LLVKDONJSA-N 292.339 0.313 0 40 CCAB O=C(CNC(=O)c1ccc(Cl)cc1)O[C@H]1CCOC1=O 2657366 WBRBEMHUPSMHGJ-JTQLQIEISA-N 297.694 0.929 0 40 CCAB Cc1cccc(OC[C@H](O)CN2CCC(C(N)=O)CC2)c1 2660995 NGZMKLSESVNSAB-CQSZACIVSA-N 292.379 0.932 0 40 CCAB O=c1[nH]nnn1-c1cc(Br)cc([N+](=O)[O-])c1 117607152 SFQBTFCJDMUPMI-UHFFFAOYSA-N 286.045 0.626 0 40 CCAB Cc1nn2c(=O)/c(=C\c3ccccc3)sc2nc1=O 5010180 AAFUPLNBCVQQBL-JXMROGBWSA-N 271.301 0.367 0 40 CCAB O=C(O)c1csc(CNC(=O)[C@H]2CCOC2)n1 90932551 XZLKIOYKYNYZEH-LURJTMIESA-N 256.283 0.494 0 40 CCAB CCOCCN1C(=O)N[C@@](C)(c2ccccn2)C1=O 69780220 KTGHMKXDWLSKIQ-ZDUSSCGKSA-N 263.297 0.885 0 40 CCAB CO[C@@H](C)CC(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69773992 YYNGBOAWDQKWKD-STQMWFEESA-N 286.416 0.963 0 40 CCAB CCOc1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)cn1 71871306 FXVKBCYJYLYZCL-GFCCVEGCSA-N 293.367 0.619 0 40 CCAB Cc1nc(NC(=O)CNC(=O)c2ccsc2)n[nH]1 72294394 SSTVMZXUTVZTFD-UHFFFAOYSA-N 265.298 0.543 0 40 CCAB O=C(Cn1cncn1)NC[C@@]1(O)CCCc2ccccc21 72298134 TYOPTFNSUZYJSU-HNNXBMFYSA-N 286.335 0.618 0 40 CCAB O=C(NC[C@@H]1CCCO1)NC[C@H]1CCCS1(=O)=O 89598141 VILYKXJAACARRF-VHSXEESVSA-N 276.358 0.042 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NCCn1ccnc1 89904399 YNUOCEUWVHPSAW-NSHDSACASA-N 262.317 0.468 0 40 CCAB O=C(CCn1ccnc1)N1CCC[C@H](n2cncn2)C1 75602611 VSFBTWXQBRYXIT-LBPRGKRZSA-N 274.328 0.728 0 40 CCAB CN(C)C(=O)c1ccc(N2C(=O)c3cncnc3C2=O)cc1 408976064 OZNZHTGBBHELBV-UHFFFAOYSA-N 296.286 0.979 0 40 CCAB CC(=O)N(C1CC1)C1CCN(C(=O)[C@@H](N)C(C)C)CC1 79418102 NVDYYJKWIWLRDA-AWEZNQCLSA-N 281.400 0.972 0 40 CCAB CCc1ccccc1-n1c(=O)[nH]cc(C(=O)O)c1=O 78401808 YXSHSZBYPOOLAI-UHFFFAOYSA-N 260.249 0.786 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218248930 OJHIAMYBXQIIKY-MDZLAQPJSA-N 283.349 0.535 0 40 CCAB N[C@H](CC[C@@H](N)C(=O)OCc1ccccc1)C(=O)O 77866621 VSJVTIUBGGZOSC-GHMZBOCLSA-N 266.297 0.249 0 40 CCAB CCOC(=O)N(CCCCCO)[C@@H]1CCS(=O)(=O)C1 217356387 AHKYBSDHFSXWRF-LLVKDONJSA-N 293.385 0.795 0 40 CCAB Cc1nc(N2CCOCC2)nc2c1COC[C@]21CCNC1 96244582 BPNNJYOKKYQAND-OAHLLOKOSA-N 290.367 0.383 0 40 CCAB CC(C)n1cnc(S(=O)(=O)NC[C@@H]2CCCCN2)c1 97234993 WLUKXIRMIXQUMS-NSHDSACASA-N 286.401 0.884 0 40 CCAB Cc1nc(CN2CC3(CCNCC3)CCC2=O)no1 91410443 PLEGUMISKBXTQR-UHFFFAOYSA-N 264.329 0.870 0 40 CCAB CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ccc(C)nn2)O1 96186955 CRUQPSJNYOOUSU-UTUOFQBUSA-N 276.340 0.657 0 40 CCAB Cc1ccc(N2CCO[C@@H]3CN(CCO)CC[C@@H]3C2)nn1 96249784 ASCCHUBVJDPSOT-ZIAGYGMSSA-N 292.383 0.304 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ncccc2C)C1 257258550 KUMCUMUGJHEZDW-LBPRGKRZSA-N 290.367 0.140 0 40 CCAB O=C1CCCN1CCC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257238571 HLPXBPDJFMUUHH-WFASDCNBSA-N 296.367 0.141 0 40 CCAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(C)=O 257326468 WXIOWPLPDGOONX-HNNXBMFYSA-N 289.379 0.508 0 40 CCAB Cc1c[nH]c([C@@H]2CN(C(=O)C3CCN(C)CC3)CCO2)n1 257213537 CHZMRGJFPXAHOE-ZDUSSCGKSA-N 292.383 0.960 0 40 CCAB CN(C1CCOCC1)[C@H]1CCN(C(=O)C2CC2)CC[C@@H]1O 257261334 LGVFTNZHZKZUGJ-GJZGRUSLSA-N 296.411 0.859 0 40 CCAB CNC(=O)C[C@H]1CN(CC2CCOCC2)Cc2ccnn21 585112504 QJYDTLMGNYJVOS-AWEZNQCLSA-N 292.383 0.803 0 40 CCAB O=C(CCN1CCOC1=O)Nc1ncccc1O 48923803 KYLWKQCDZLVVEH-UHFFFAOYSA-N 251.242 0.568 0 40 CCAB O=C1CC[C@@H](c2nc(CNC(=O)NC3CCCC3)no2)N1 1775964238 YJJLGETWTZLVKM-VIFPVBQESA-N 293.327 0.763 0 40 CCAB biogenic,in-vitro Cc1cccc(C(=O)N[C@H]2CCN(c3cnn(C)c3)C2=O)n1 98010385 AGKXDRJEAONZNG-ZDUSSCGKSA-N 299.334 0.659 0 40 CCAB CN1CCO[C@@H](CNCc2nccn2CC(F)(F)F)C1 65611129 NHONWUUSVQWEBM-JTQLQIEISA-N 292.305 0.866 0 40 CCAB CC(C)(C)CCN[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cncn2)[C@H]1O 1534640237 YHUSNBLOPVKTSM-NJMOYASZSA-N 296.371 0.330 0 40 CCAB CSC[C@H](O)Cn1nc(O)c(Cl)c(Cl)c1=O 164368 DNZFMSGQZMLNKQ-SCSAIBSYSA-N 285.152 0.980 0 40 CCAB CCOC(=O)N1CCC(Nc2c(OCC)c(=O)c2=O)CC1 21146495 ITTVVQBUAMYJQJ-UHFFFAOYSA-N 296.323 0.714 0 40 CCAB CNC(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1 5201980 FZDWENCMHWIGKG-VIFPVBQESA-N 293.323 0.738 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1S(=O)(=O)CC 5328476 UHNHANNQNZRUJU-YNFQOJQRSA-N 282.383 0.154 0 40 CCAB COC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)O 5605603 ZOCDRUFCMFNIKQ-JTQLQIEISA-N 265.265 0.823 0 40 CCAB CC1CCN(C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1 5915821 SQKQOTLWSAGPAN-RHYQMDGZSA-N 265.309 0.899 0 40 CCAB CCOC(=O)C1CCN(CN2C(=O)CCC2=O)CC1 19913940 DNZPSIHFNLCTBX-UHFFFAOYSA-N 268.313 0.368 0 40 CCAB CCOC(=O)COc1ccc(/C=C2/NC(=O)NC2=O)cc1 203422466 ARQRVVWYTQCYEH-YRNVUSSQSA-N 290.275 0.809 0 40 CCAB O[C@H]1COC[C@H]1N1CCN(c2ccccc2F)CC1 340277542 IZGBSUYNLKWZHT-KGLIPLIRSA-N 266.316 0.707 0 40 CCAB O=S(=O)(NC[C@@H](O)c1ccc2c(c1)OCCO2)C1CC1 245015297 LUTXKNQIVVRIHW-LLVKDONJSA-N 299.348 0.573 0 40 CCAB CCS(=O)(=O)N1CCC[C@H](Oc2ncc(F)cn2)C1 575607115 XLAYCYFDXKQBDH-JTQLQIEISA-N 289.332 0.809 0 40 CCAB CCOCC(=O)N1CC[C@H](Oc2ccnc(C)n2)C1 575611192 BVDTXKCJFPTMFC-NSHDSACASA-N 265.313 0.801 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)CCn1ccccc1=O 33510517 IULHIHYQOGIQAP-SNVBAGLBSA-N 264.281 0.314 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnnn1C 3575845 QHQFENIHCVYLCM-DTWKUNHWSA-N 269.374 0.997 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)CN2CCCC2)cc1 20680604 CLEVOCVDXXTTDO-UHFFFAOYSA-N 297.380 0.046 0 40 CCAB C[C@H](O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O 910926254 KZYLWGZBULWLNV-XVKPBYJWSA-N 255.245 0.318 0 40 CCAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O 4671351 FOHSNFBJZWGBMS-BKFJMODKSA-N 253.254 0.014 0 40 CCAB Cn1nnnc1SCC(=O)Nc1ccc2cn[nH]c2c1 42383373 VMZGYRMUADCBRE-UHFFFAOYSA-N 289.324 0.817 0 40 CCAB CC(=O)NCCNS(=O)(=O)c1ccc(F)cc1Cl 40494419 UNKOPOCRMFGYOD-UHFFFAOYSA-N 294.735 0.894 0 40 CCAB COc1ccccc1CC(=O)N(C)[C@H]1CCS(=O)(=O)C1 40467466 IADAHENSYHQNHU-LBPRGKRZSA-N 297.376 0.883 0 40 CCAB CC(C)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 359361 CPEBVLBADUYKKJ-UHFFFAOYSA-N 270.720 0.743 0 40 CCAB CCOC(=O)c1cnc(S[C@H](C)C(=O)OC)nc1N 420853 LJRRLIKJEXTRQI-ZCFIWIBFSA-N 285.325 0.889 0 40 CCAB Cc1cn(CC(=O)N2CC[C@@H]2c2ccccc2)c(=O)[nH]c1=O 19112093 JNPHGRRXYXLCPM-CYBMUJFWSA-N 299.330 0.819 0 40 CCAB CS(=O)(=O)N(CC(N)=O)c1ccccc1Cl 857865 SPWJMKOJDQIXTB-UHFFFAOYSA-N 262.718 0.591 0 40 CCAB CC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O 4064372 XTVCCEKQOMHQJX-JJKYCLHCSA-N 251.282 0.652 0 40 CCAB biogenic C[C@]1(c2cccc(N3CCOC3=O)c2)NC(=O)NC1=O 47844148 KTNRGJYGDBFEKM-CYBMUJFWSA-N 275.264 0.698 0 40 CCAB in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CNS(C)(=O)=O)C2 106629697 LXXRTLMGKPDJQB-KWBADKCTSA-N 288.413 0.867 0 40 CCAB CN1Cc2c(C(=O)O)ncn2-c2ccccc2S1(=O)=O 105134395 FTGMEQMQVKEOKZ-UHFFFAOYSA-N 293.304 0.705 0 40 CCAB CCCCNC(=O)CN1CCN(Cc2nnc(C)o2)CC1 44871424 JTQINQSDFOVTTN-UHFFFAOYSA-N 295.387 0.412 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2F)C1=O 58305663 UVBBZNHKPZWSGP-AWEZNQCLSA-N 293.298 0.681 0 40 CCAB Cn1cc(CNC(=O)COc2ccc(C(N)=O)cc2)cn1 58417067 MUUHAQUSZFUCAW-UHFFFAOYSA-N 288.307 0.214 0 40 CCAB C[C@@H](C(=O)N1CCN(c2ccccn2)CC1)n1cncn1 45169836 GSZBBOPFKXYRHJ-LBPRGKRZSA-N 286.339 0.583 0 40 CCAB C[C@H](C(=O)NC(C)(C)C)S(=O)(=O)C[C@H]1CCCO1 45359778 HTMZDSHVKRTEIT-NXEZZACHSA-N 277.386 0.883 0 40 CCAB COCCNC(=O)C1(n2cnnn2)CCCCC1 72406246 WNAZMHXNLBCZHB-UHFFFAOYSA-N 253.306 0.095 0 40 CCAB NC(=O)[C@@H]1C[C@H](O)CN1CCSc1ccccc1 110600982 PELHMWISLKHRDT-JQWIXIFHSA-N 266.366 0.699 0 40 CCAB O=C(O)c1cccc(S(=O)(=O)N[C@H]2CCC[C@@H](O)C2)c1 37002618 VADQRQZFUPOBOL-WDEREUQCSA-N 299.348 0.967 0 40 CCAB NC(=O)NC(=O)CCCSc1nnc(N)s1 60340198 YZOBPKDYJDUWQM-UHFFFAOYSA-N 261.332 0.188 0 40 CCAB CC(C)C[C@H]1NC(=O)N(CC(=O)NC(=O)NC(C)C)C1=O 3487406 PNFGBEJCKNHGJX-SECBINFHSA-N 298.343 0.187 0 40 CCAB Cc1cnn(CCC(=O)N(C)CCCC(=O)O)c1 72291219 KRXWSGPQJHRSBN-UHFFFAOYSA-N 253.302 0.905 0 40 CCAB O=C(O)C[C@@H](C(=O)N1CCOCC1)N1CCCCC1 6073446 HMISVIIWFOKILQ-NSHDSACASA-N 270.329 0.174 0 40 CCAB CN(C)c1ncnc2c1CN(Cc1ccn(C)c(=O)c1)CC2 65538666 PEVZWUCYXSCVDF-UHFFFAOYSA-N 299.378 0.800 0 40 CCAB Cc1ccc2c(c1)C(=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)N2 409111503 CNYHMDABNHJQSK-UHFFFAOYSA-N 299.286 0.751 0 40 CCAB Cc1cc(C(=O)N[C@@]2(C(=O)O)CCSC2)n(C)n1 90120871 UETXPZVOWPEUHY-NSHDSACASA-N 269.326 0.419 0 40 CCAB O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2nccnc2C1=O 80338082 GAYVOBFJOVTTDR-SNVBAGLBSA-N 297.270 0.769 0 40 CCAB Cc1ccc(CNC(=O)CCS(=O)(=O)N(C)C)s1 97032157 VSNGTFDWBIJECS-UHFFFAOYSA-N 290.410 0.954 0 40 CCAB NC(=O)NC(=O)CSc1nnc(CN2CCCCC2)o1 16927088 CLKAEPDNFFUCRJ-UHFFFAOYSA-N 299.356 0.343 0 40 CCAB CN(CCNS(C)(=O)=O)C[C@@H](O)c1cccc(F)c1 71904673 FAGDEPXEUPJXPR-GFCCVEGCSA-N 290.360 0.340 0 40 CCAB COCCNC(=O)c1ccc(N2CCC[C@@H](O)C2)nc1 71937277 YIFSEKTWGSUACY-GFCCVEGCSA-N 279.340 0.419 0 40 CCAB COc1ccccc1CC(=O)N[C@H]1CCC(=O)NC1=O 82261937 DNJHUNOXSDHNOV-JTQLQIEISA-N 276.292 0.159 0 40 CCAB COC[C@@](C)(NC(=O)COc1ccccc1F)C(N)=O 72281144 DHJQYJNEGANHHJ-CYBMUJFWSA-N 284.287 0.211 0 40 CCAB CCNC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C 69877235 LOKMFQMVPGRXOQ-UHFFFAOYSA-N 262.313 0.557 0 40 CCAB COc1cccc(OC)c1C(=O)N[C@H]1CCC(=O)NC1=O 89755037 PZYANUHSXBAVNC-QMMMGPOBSA-N 292.291 0.239 0 40 CCAB CC(=O)NCc1ccc(C(=O)N2CCN(C)C[C@H]2C)o1 89938595 NGPBMGVZQUGRRP-SNVBAGLBSA-N 279.340 0.692 0 40 CCAB O=C(C[C@@H]1CNCc2ccnn21)NC1CC(F)(F)C1 306125775 DBXLYEMMBMSQHF-SNVBAGLBSA-N 270.283 0.831 0 40 CCAB CCCC(=O)N([C@@H](C)C(=O)OC)[C@@H]1CCS(=O)(=O)C1 32641305 GBKGIDYJKWQGTM-VHSXEESVSA-N 291.369 0.364 0 40 CCAB CCn1nc(N)c(I)c1C(=O)O 72339472 GJWIYCWOIIRFOT-UHFFFAOYSA-N 281.053 0.788 0 40 CCAB CN1C[C@@H](C(=O)N2CCC(c3ncc[nH]3)CC2)NC1=O 72475298 PLAZPEVQYCPLAH-JTQLQIEISA-N 277.328 0.139 0 40 CCAB Cc1c(C(=O)NCc2nnc3ccccn23)cnn1C 32879599 VSCPHWSXPRZKFQ-UHFFFAOYSA-N 270.296 0.701 0 40 CCAB C[C@@H]1CN(C(=O)CN)CCN1C(=O)OC(C)(C)C 79419977 OQCIUQPEPIGXIT-SECBINFHSA-N 257.334 0.413 0 40 CCAB CNC(=O)c1nn(C)cc1Nc1ncnc2[nH]ncc12 41121115 PGPRBFXLASHRHO-UHFFFAOYSA-N 272.272 0.190 0 40 CCAB NC(=O)c1cccc(NC(=O)[C@@H]2CSCCC(=O)N2)c1 226753195 GTLHZAGVWBMFEE-JTQLQIEISA-N 293.348 0.346 0 40 CCAB CCNC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 222803549 WWTHQJQIECIPGB-LLVKDONJSA-N 270.354 0.755 0 40 CCAB C[C@@H]1CN(CCn2c(-c3ccccn3)noc2=O)CCO1 331969952 UJYKAZMGRFQPNX-LLVKDONJSA-N 290.323 0.619 0 40 CCAB c1cc2nncn2nc1N1CCN(C2CCC2)CC1 178991267 REDQDOHCSNOKCT-UHFFFAOYSA-N 258.329 0.799 0 40 CCAB Cn1cc(N2C[C@H](C(=O)N3CCCC3)CC2=O)cn1 96192291 JICQVTBZJBKQIK-SNVBAGLBSA-N 262.313 0.395 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1 96070869 YFCQZUITHJFBGD-ZJUUUORDSA-N 272.370 0.136 0 40 CCAB Cc1cnc(N2CC[C@]3(CCCN3S(C)(=O)=O)C2)nc1 96203056 CVVSGIMNHYEZKS-CYBMUJFWSA-N 296.396 0.789 0 40 CCAB CC[C@@H](C(=O)N=c1nc[nH]n1C(C)(C)C)N1CCCC1=O 330444254 WPBCVFMUXUDBQS-JTQLQIEISA-N 293.371 0.795 0 40 CCAB CN(C)C[C@H]1CO[C@@]2(COCCN(C(=O)N(C)C)C2)C1 96051967 KQWLFWSXISIVSO-JSGCOSHPSA-N 285.388 0.337 0 40 CCAB C[C@]1(O)CN(CC(N)=O)CC[C@@H]1Oc1ccccc1 257249247 JHLZUJCGSLAZGN-JSGCOSHPSA-N 264.325 0.376 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@@H]1c1ccnc2nccn12 257270289 MTODJCBHOLHQCT-LLVKDONJSA-N 295.368 0.673 0 40 CCAB CNC(=O)[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1 44667095 UEUFJFCTKQWNOG-VIFPVBQESA-N 278.308 0.803 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@H](C)Cn1cccn1 48009617 QQRPLMYNCCXCAC-MRVPVSSYSA-N 284.341 0.855 0 40 CCAB CC(=O)N1CCC(C(=O)N2CCOC[C@@H]2CN(C)C)CC1 85469732 ZEXJMJFGIVHVMZ-AWEZNQCLSA-N 297.399 0.034 0 40 CCAB CN(C)C[C@H]1CSCCCN1C(=O)c1ccc(=O)[nH]c1 90699651 NSJMINBXRWPJRT-LBPRGKRZSA-N 295.408 0.884 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCC(F)(F)F 41974790 PRYJDKHASYGRIW-ZCFIWIBFSA-N 274.264 0.089 0 40 CCAB COCc1nsc(N(C)C[C@H]2COCCO2)n1 664336501 CMPPUIVUZJJTMW-QMMMGPOBSA-N 259.331 0.536 0 40 CCAB CN1C(=O)CO[C@H]2CCN(Cc3cscn3)CC[C@@H]21 643914661 VFBCUMHDRXFOES-RYUDHWBXSA-N 281.381 0.965 0 40 CCAB CCCc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1 5045432 FNLWZDUYWROVNJ-UHFFFAOYSA-N 297.380 0.673 0 40 CCAB COCCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 5251582 WTYBOACLUHZOMF-UHFFFAOYSA-N 279.340 0.844 0 40 CCAB O=C(Cn1ncc2cccn2c1=O)NCCc1ccccc1 12156280 NQAYYXFIZKYTPZ-UHFFFAOYSA-N 296.330 0.855 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccsc2)CCN(C(C)=O)C1 607854120 VWHDWGLZDVSPPF-ZDUSSCGKSA-N 295.408 0.774 0 40 CCAB CC[C@H]1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 76419493 DNKSSNQHINVSKH-LBPRGKRZSA-N 279.315 0.975 0 40 CCAB CS(=O)(=O)NCCn1cc(-c2ccoc2)cn1 575616182 XNODQRNHTGDXHA-UHFFFAOYSA-N 255.299 0.692 0 40 CCAB Cc1cnc(C)c(N2CC(C(=O)N3CCOCC3)C2)n1 2298183910 ZRUBLOCOSQEFKQ-UHFFFAOYSA-N 276.340 0.388 0 40 CCAB C[C@H](Cn1cccn1)NCc1ccc(OCC(N)=O)cc1 30904525 PHEHGYAHICRODG-GFCCVEGCSA-N 288.351 0.926 0 40 CCAB O=C(Cn1cnc2ccc(F)cc2c1=O)NC1CC1 40498420 LKUVBDZLIBSVQY-UHFFFAOYSA-N 261.256 0.814 0 40 CCAB CNC(=O)c1ccc(CNC(=O)c2cnn(C)c2)cc1 32796132 UAGMGBLHGDYERF-UHFFFAOYSA-N 272.308 0.710 0 40 CCAB Cn1ncc2c(N3CCN(CC4CC4)CC3)ncnc21 52472609 IMWPNDSONRRAND-UHFFFAOYSA-N 272.356 0.895 0 40 CCAB C[C@H](NC(=O)NCCc1cnn(C)c1)[C@@H]1CCCO1 46971929 PNAPQTTZZRIFJM-JQWIXIFHSA-N 266.345 0.829 0 40 CCAB Cc1ccc(SCc2cc(=O)n3nc(N)[nH]c3n2)nc1 103682823 SDSOKXKLCBBXJH-UHFFFAOYSA-N 288.336 0.996 0 40 CCAB CC(=O)N[C@H](CSC(=S)N(C)C)C(=O)O 2033573 WGFYBHOCBHJOLW-ZCFIWIBFSA-N 250.345 0.155 0 40 CCAB COc1ccc(CCC(=O)NCCNC(C)=O)cc1 22755679 CLEAHSAXUWAGRN-UHFFFAOYSA-N 264.325 0.880 0 40 CCAB CCOCCCNC(=O)C(=O)NC1CCCCC1 6957640 RMGSTHYJQZZWSD-UHFFFAOYSA-N 256.346 0.978 0 40 CCAB CNC(=O)NC(=O)CCSc1nnc2n1CCCCC2 44092680 UYSAFPXOZFFZSD-UHFFFAOYSA-N 297.384 0.942 0 40 CCAB O[C@@H]1CN(c2ncc(Cl)cn2)C[C@H]1N1CCCC1 95406814 YZQAIIKNNQXPBJ-GHMZBOCLSA-N 268.748 0.775 0 40 CCAB CN1CC2(CCC1=O)CCN(C(=O)[C@@H]1CCOC1)CC2 108531628 GTSRZFSNKKDHPG-GFCCVEGCSA-N 280.368 0.884 0 40 CCAB Cc1ccc(N2C[C@@H](C(=O)NCCO)CC2=O)cc1 2139037 WOPLNYDPXVRHRG-NSHDSACASA-N 262.309 0.456 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)c2ccccn2)s1 36984117 JGBKISASFJPBIE-UHFFFAOYSA-N 297.361 0.721 0 40 CCAB C[C@@H](CNC(=O)[C@@H](C)n1cccn1)N1CCOCC1 46268378 OWDNASBBKFKZEW-NWDGAFQWSA-N 266.345 0.281 0 40 CCAB CSC1=N[C@@]2(N=C(N)N1)C(=O)N(C)c1ccccc12 20799755 CMQYQCZSYOBDQL-GFCCVEGCSA-N 275.337 0.453 0 40 CCAB O=C(Cn1nnc(COc2ccccc2)n1)NC1CC1 7953048 GLVMOUSMPNSSJM-UHFFFAOYSA-N 273.296 0.531 0 40 CCAB COC(=O)c1cn(CC(=O)N2[C@@H](C)CCC[C@@H]2C)nn1 69587300 HGAVSDXZNPTAEL-UWVGGRQHSA-N 280.328 0.854 0 40 CCAB CCOCCS(=O)(=O)NC(C)(C)C(C)(C)C(=O)OC 72301985 IHVJPZNVAIDAFW-UHFFFAOYSA-N 295.401 0.920 0 40 CCAB O=C1CC[C@@H](NC(=O)[C@H]2CCOc3ccccc32)C(=O)N1 89756034 BZSJINCJOALXIN-WDEREUQCSA-N 288.303 0.474 0 40 CCAB CCC(CC)NC(=O)C(C)(C)NS(C)(=O)=O 89943156 XIXHVPWOVAJSLG-UHFFFAOYSA-N 250.364 0.619 0 40 CCAB CN(CC(=O)N[C@@H]1CCNC[C@H]1O)Cc1ccccc1F 77320084 ZYEAZVRTMZIOGP-ZIAGYGMSSA-N 295.358 0.097 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@@H]2CNC(=O)C2)c1 70640566 NZAUSHFUJQVBQD-VIFPVBQESA-N 264.281 0.322 0 40 CCAB CC(=O)N(C[C@H]1CCN(C(=O)[C@H](C)N)C1)C1CC1 79417768 HINXVUAPISCIJF-ONGXEEELSA-N 253.346 0.193 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(CN)CN 218397570 SLCOTDBYPMEJOA-MNOVXSKESA-N 272.345 0.240 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](CN)[C@@H]1c1ccc2c(c1)OCO2 218134256 WBZVGYFMHCTZCN-KPXOXKRLSA-N 269.322 0.501 0 40 CCAB CCCCC(=O)OCc1nc(N)nc(N(C)C)n1 12486630 CTXZXDLGAOMXRF-UHFFFAOYSA-N 253.306 0.753 0 40 CCAB CCCOC(=S)N[C@@]1(C)CCS(=O)(=O)C1 40166639 IPTQMRNIFZECNZ-VIFPVBQESA-N 251.373 0.865 0 40 CCAB NC(=O)[C@@H]1COCCN1C(=O)c1cc2ccccc2o1 91781031 ILYFLCICDTZRHZ-JTQLQIEISA-N 274.276 0.759 0 40 CCAB O=C1N[C@H](C(=O)N2CCC3(CCCNC3)CC2)CS1 96268231 YXFBBOLOFDENHU-JTQLQIEISA-N 283.397 0.804 0 40 CCAB COC(=O)C(=O)CCN1C(=O)c2ccccc2C1=O 96102629 BPKFYFKFRGTZFF-UHFFFAOYSA-N 261.233 0.415 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)O)cc1S(C)(=O)=O 96675806 QRGZIATXKAFPCR-UHFFFAOYSA-N 278.307 0.192 0 40 CCAB CS(=O)(=O)N[C@@H]1CCO[C@]2(CCN(C3CCC3)C2)C1 96107911 HGZDAZRNBIXILG-DGCLKSJQSA-N 288.413 0.712 0 40 CCAB CN(C)c1ncc(CNCC2(CO)CCC2)cn1 332474332 NFJGSTUUTWEOKY-UHFFFAOYSA-N 250.346 0.795 0 40 CCAB COC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)C1CC1)C2 96056779 RRPPOADNEPXQIV-OLZOCXBDSA-N 289.397 0.996 0 40 CCAB CO[C@H]1COC2(CCN(S(=O)(=O)N(C)C)CC2)C1 96217172 NCDASGROICXTCH-SNVBAGLBSA-N 278.374 0.063 0 40 CCAB COc1cccc(OCC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1 95883182 ZZSTZLDLSDXEFN-BXKDBHETSA-N 295.291 0.120 0 40 CCAB CCOC[C@@H]1CN(C(=O)COC)Cc2cnn(C)c21 96060096 BFHVTEIRKBDADK-NSHDSACASA-N 267.329 0.529 0 40 CCAB Cc1cnc(N2CCC3(CC2)CNC(=O)CO3)nc1 96201333 CMXXISZBLKLOSA-UHFFFAOYSA-N 262.313 0.270 0 40 CCAB CCOC(=O)c1nnn(-c2ccccc2)c1-n1cnnn1 257173328 JXKIYPLIDAYOOL-UHFFFAOYSA-N 285.267 0.420 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)C2CCCCC2)CCN1 257289199 PXMUFOULTDMGBQ-LLVKDONJSA-N 253.346 0.113 0 40 CCAB CCN(C(=O)/C=C/c1ccco1)[C@@H]1COC[C@@H](O)[C@H]1O 585287355 YOPJTMXOSWYGBZ-JVCCUYLTSA-N 281.308 0.262 0 40 CCAB O=S(=O)(C1CC1)N1CCC2(CCNCC2)CC1 96268812 PTIPILWUWPZMRH-UHFFFAOYSA-N 258.387 0.944 0 40 CCAB Cn1nccc1/C=C/C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 97059423 XLPWWPFJZBIZLP-CFUOYWMPSA-N 263.297 0.803 0 40 CCAB O=C(NCC1(O)CSCCSC1)C1CCOCC1 1888850291 LEFVRJMEWOTCGZ-UHFFFAOYSA-N 291.438 0.740 0 40 CCAB Oc1nc(=NCCOCc2ccccc2)nc(O)[nH]1 1772715173 PCVGAKIEWGZKGP-UHFFFAOYSA-N 262.269 0.333 0 40 CCAB CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2CC)n1C 13212586 JRCFQDFZMOOLFG-UHFFFAOYSA-N 279.344 0.300 0 40 CCAB O=S1(=O)N[C@H]([C@H]2CCCN2)Nc2ccccc21 13568158 UCXJLOUXZFBMNX-MWLCHTKSSA-N 253.327 0.469 0 40 CCAB CC1(C)C[C@@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@](O)(CO)[C@@]23C1 253388727 JKCIUIFXYRQALX-VUBPOPHZSA-N 296.319 0.330 0 40 CCAB biogenic,in-vitro CN1CCN(C(=O)N2CC[C@@H](Oc3ccncn3)C2)CC1 575605635 LXXUPPYUFQDZFJ-GFCCVEGCSA-N 291.355 0.297 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncnc(C4CC4)c3F)C[C@H]2C1=O 1888834093 HORUOEBZHOUTKG-RKDXNWHRSA-N 290.298 0.544 0 40 CCAB O=C(N[C@@H]1CCCN(CCn2nccn2)C1)C1CC1 1889077213 KLXLOABEKAOREJ-GFCCVEGCSA-N 263.345 0.269 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(Cl)cc1 6937907 XUZLZJQMFGXLJL-UHFFFAOYSA-N 293.710 0.506 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)Cc2cccc(F)c2)C1 257313890 UUNUNAJKOZKWQO-HNNXBMFYSA-N 280.343 0.893 0 40 CCAB CCOC(=O)c1nnc2c(=O)[nH]c3ccccc3n12 953019547 YOJNTWDCTVUSGE-UHFFFAOYSA-N 258.237 0.748 0 40 CCAB CCN1C(=O)N(CC)[C@]2(O)c3ccccc3C(=O)[C@]12O 1031464 UZQLHOBYWLWLHC-UONOGXRCSA-N 276.292 0.494 0 40 CCAB COc1ccc(C(=O)NCn2cc(F)c(=O)[nH]c2=O)cc1 35681925 BIKGIVJNYXPXMJ-UHFFFAOYSA-N 293.254 0.072 0 40 CCAB CCOc1cc(C(=O)NCC(OC)OC)ncn1 225530480 QAMJBASAYMEZRF-UHFFFAOYSA-N 255.274 0.224 0 40 CCAB O=C(NC[C@@]1(OCCO)CCOC1)c1ccccc1F 617717362 HMNFRUNHZOTEFD-AWEZNQCLSA-N 283.299 0.724 0 40 CCAB Cc1noc([C@H](C)N2CCN(C(=O)C3CC3)CC2)n1 40059757 AZNFZECOBWPJMG-VIFPVBQESA-N 264.329 0.993 0 40 CCAB O=C(CN1CCCC1=O)NCc1ccc(C(=O)O)cc1 20259645 MUBHRTJUHNWGDL-UHFFFAOYSA-N 276.292 0.623 0 40 CCAB CS(=O)(=O)NC1CCN(CC(=O)c2ccc[nH]2)CC1 40480245 SHXIGCSXPALILQ-UHFFFAOYSA-N 285.369 0.211 0 40 CCAB Cc1nnc(NC(=O)NC[C@H](C)N2CCOCC2)s1 40526511 PQODYVJAHZGJKE-QMMMGPOBSA-N 285.373 0.689 0 40 CCAB O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCOCC1 32795173 FHJCJXKRTFQWKS-UHFFFAOYSA-N 291.282 0.394 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1n1cnnc1n2Cc1ccccc1 402611 OQLGWWZPBMIBPL-UHFFFAOYSA-N 296.290 0.119 0 40 CCAB CC(C)[C@@H](CNC(=O)[C@H]1CCS(=O)(=O)C1)N(C)C 42031098 JLNDXZFCJTUFQK-WDEREUQCSA-N 276.402 0.124 0 40 CCAB CC(C)C(=O)NCCNS(=O)(=O)N1CCCCC1 22843305 RYTYEVNXDQRRQZ-UHFFFAOYSA-N 277.390 0.079 0 40 CCAB O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1ccccc1 4899578 HLXXMJDWTBXTOR-STQMWFEESA-N 284.319 0.178 0 40 CCAB Cc1n[nH]c(=NC(=O)c2cc3c(nn2)CCC3)s1 1888863764 LMZKYFBFPLONMW-UHFFFAOYSA-N 261.310 0.799 0 40 CCAB Cc1cc(C(=O)Nn2cnc3ccccc3c2=N)n(C)n1 6527852 IALVYCZXTWAITN-UHFFFAOYSA-N 282.307 0.942 0 40 CCAB O=C(O)CCNC(=O)c1ccc(-c2nnn[nH]2)cc1 37433902 XZTUFJFHZZRGQZ-UHFFFAOYSA-N 261.241 0.071 0 40 CCAB in-vitro COc1ccc(C2=NO[C@H]3[C@H]2[C@H]2CO[C@H](O2)[C@@H]3O)cc1 12420496 CTKFYNPDOYBZFQ-GPXIKIIXSA-N 277.276 0.530 0 40 CCAB C[C@H](C1CC1)N(C[C@@H](O)CN1CCOCC1)C1CC1 106085202 WEOWVDHYEFNROC-DOMZBBRYSA-N 268.401 0.942 0 40 CCAB O=C(NCCCN1CCOCC1)NC(=O)c1ccccc1 25325858 KMWNLUVMILODOP-UHFFFAOYSA-N 291.351 0.848 0 40 CCAB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NC1CC1 53464107 CYIFCKYWNRMSCG-SCVCMEIPSA-N 283.397 0.991 0 40 CCAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CO)cc1 35430857 ZFVBJGUSIWETQY-VIFPVBQESA-N 287.337 0.522 0 40 CCAB O=C(O)Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 3263575 ULWFWNKATWJUNV-UHFFFAOYSA-N 285.321 0.335 0 40 CCAB O=C(CNc1ccc(F)cc1F)N1CCNC1=O 12765585 KLBUITWEROKICA-UHFFFAOYSA-N 255.224 0.929 0 40 CCAB C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCSCC1 36358860 IZNXAOOFSUHOQO-SNVBAGLBSA-N 279.365 0.775 0 40 CCAB COCCN1C(=O)C=C(Nc2ccccc2C(=O)O)C1=O 11613107 DGCRHVSNNPCGIY-UHFFFAOYSA-N 290.275 0.696 0 40 CCAB biogenic C[C@H]1CN(C(=O)c2ccccc2-n2cnnn2)C[C@H](C)O1 12946725 CFWVKDWEBUNOIP-QWRGUYRKSA-N 287.323 0.912 0 40 CCAB Cc1ccc(CN(C)CC(=O)N2CCNC2=O)cc1 13056793 HMBQCBIHUMLKOV-UHFFFAOYSA-N 261.325 0.979 0 40 CCAB Nn1c(SCC(=O)O)nnc1-c1ccncc1 5295175 AEGVKCSDLKQOAG-UHFFFAOYSA-N 251.271 0.231 0 40 CCAB Cc1nc2n(c1C)CCN(CCCC(=O)NC(N)=O)C2 65520783 AMSKHWISDNUBLQ-UHFFFAOYSA-N 279.344 0.291 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C 14181718 KIAUYKBXQIGZDU-GFCCVEGCSA-N 297.376 0.986 0 40 CCAB CS(=O)(=O)NCc1cccc(OCC(=O)O)c1 19722805 AOOIDGHXJTWCTI-UHFFFAOYSA-N 259.283 0.199 0 40 CCAB CCn1c(CCNC(=O)[C@H](C)OC)n[nH]c1=S 67077356 KXBJHXVSQQEAFB-ZETCQYMHSA-N 258.347 0.654 0 40 CCAB Cc1ccncc1C(=O)N1CCN(C)[C@@H](C(=O)O)C1 67605156 UUBXFBGJXXZESL-LLVKDONJSA-N 263.297 0.231 0 40 CCAB CS(=O)(=O)C1=C(O)C(=O)N(CCN)[C@@H]1c1ccccc1 19831451 PVLFOQYGJCBBPV-SNVBAGLBSA-N 296.348 0.343 0 40 CCAB Cc1cccc([C@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)c1 7573157 XCXMDSMBRKWLMQ-CYBMUJFWSA-N 287.319 0.438 0 40 CCAB O=C(OCc1nnnn1-c1ccccc1)c1cc[n+]([O-])cc1 7781419 ZQLSCJLRFSNZAI-UHFFFAOYSA-N 297.274 0.653 0 40 CCAB CNC(=O)NC(=O)CNc1cc(C(=O)OC)ccc1F 23903397 IVKWXSWUEHPYSD-UHFFFAOYSA-N 283.259 0.480 0 40 CCAB Fc1cccc(-n2nnnc2CN2CCNCC2)c1 26422823 XSIWLESVQPOWQY-UHFFFAOYSA-N 262.292 0.207 0 40 CCAB COCCN1CCN(C[C@H](O)CN2CCC(C)CC2)CC1 69627591 CMOJEGPJZQGRNT-MRXNPFEDSA-N 299.459 0.343 0 40 CCAB CCC1(CC)[C@@H](N(C)CCS(N)(=O)=O)C[C@H]1OC 89948127 RVQRXHBQONLTOW-WDEREUQCSA-N 278.418 0.800 0 40 CCAB O=C(CC1(C(=O)O)CCCC1)N[C@H]1CCS(=O)(=O)C1 35123435 UIKZWHRHFUWPCU-VIFPVBQESA-N 289.353 0.325 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)CO 218086790 FOMFHAUXNVGRLJ-AVGNSLFASA-N 285.365 0.286 0 40 CCAB CCn1ncnc1CNC(=O)N1CCC[C@@](C)(O)C1 408310260 RABYWTUIFOVNNJ-GFCCVEGCSA-N 267.333 0.354 0 40 CCAB NC(=O)c1ccc([C@H]2CN(c3ncccn3)CCO2)nc1 72380855 ULRHECZOGDJJIC-GFCCVEGCSA-N 285.307 0.548 0 40 CCAB COc1ccccc1[C@H]1CN(CC(N)=O)CCN1C 72366601 UXMXHOPYDQYYAB-GFCCVEGCSA-N 263.341 0.469 0 40 CCAB CN1CCO[C@](C)(C(=O)N2CCN(C3CCCC3)CC2)C1 72378282 LXFAUEHJXRZFFJ-INIZCTEOSA-N 295.427 0.794 0 40 CCAB CN(Cc1ccc(/C=C/C(=O)O)o1)S(C)(=O)=O 34776375 TVANAWZCMITGLA-AATRIKPKSA-N 259.283 0.769 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(CN)CO 218476869 HWPMWHINFHJELO-FRRDWIJNSA-N 287.356 0.664 0 40 CCAB O=S(=O)(N1CCOCC1)N1C[C@H]2CCCC[C@@H]2C1 96456149 JOVPJXNTWBZVLT-VXGBXAGGSA-N 274.386 0.685 0 40 CCAB CC(C)Cc1cc(C(=O)NC2CCS(=O)(=O)CC2)[nH]n1 96445236 XZWUJWLNIXZDRQ-UHFFFAOYSA-N 299.396 0.915 0 40 CCAB CN(C)c1ccnc(C(=O)NCCc2cncn2C)c1 97100830 MLWVXLOAUOTWDX-UHFFFAOYSA-N 273.340 0.854 0 40 CCAB Cc1cnc(C(=O)N2C[C@@H]3COC[C@]3(CN(C)C)C2)cn1 96216129 FRVJDUJWVRMQPM-DOMZBBRYSA-N 290.367 0.435 0 40 CCAB CC[C@H](c1ccccc1)S(=O)(=O)C[C@H](O)CO 96452966 AXCWOVDMYZGQKH-VXGBXAGGSA-N 258.339 0.906 0 40 CCAB O=C(N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O)c1cncnc1 257267919 MJKSCAPTWLUMJC-JHJVBQTASA-N 276.340 0.194 0 40 CCAB Cc1nc(CCNC(=O)C2=NN(C)C(=O)CC2)cs1 26000029 WNNYRBPDOPPXLS-UHFFFAOYSA-N 280.353 0.718 0 40 CCAB Cc1cc(C)n(CC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)n1 257231339 GGGKKQMPRSMQHA-ZFWWWQNUSA-N 293.367 0.642 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)CN2CCCCCC2)CCO1 257342229 ZNQWWOMGCNNKGR-HNNXBMFYSA-N 297.399 0.226 0 40 CCAB O=C(CCCc1cn[nH]c1)N1CC[C@H](O)[C@]2(CCCO2)C1 257227525 FPTQRWNLTNQLGJ-ZFWWWQNUSA-N 293.367 0.875 0 40 CCAB N[C@@H]1CCCN(CC(=O)N2CCCCCC2)C1=O 256052642 ODGFIIFTOJRFEH-LLVKDONJSA-N 253.346 0.339 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)C2CC(F)C2)Cc2ccnn21 585095356 QSFRZZXWDCRMHC-RTYFJBAXSA-N 294.330 0.651 0 40 CCAB CNC(=O)C1=NO[C@@]2(CCCN(c3ncccn3)C2)C1 585101168 KXGCDSWRNPSNHA-ZDUSSCGKSA-N 275.312 0.338 0 40 CCAB CN[C@@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 53202999 MRCXGIWKAOWQOG-SNVBAGLBSA-N 272.374 0.399 0 40 CCAB COCCS(=O)(=O)N[C@H]1CN(C(C)C)C[C@@H]1C 84714563 OIIJCDALQUOXND-QWRGUYRKSA-N 264.391 0.281 0 40 CCAB Cc1nc(CC(=O)N2CCOC[C@H]2C(=O)O)cs1 88376302 MCNHQTOGQXGXMU-VIFPVBQESA-N 270.310 0.306 0 40 CCAB CCOCCN1CCC[C@@H](S(=O)(=O)NC)C1 95400893 LTZQNXTZQPHFIP-SNVBAGLBSA-N 250.364 0.037 0 40 CCAB C[C@@H]1COC[C@H]2COc3c(CO)nc(Cl)nc3N21 1772715177 PUPYRLHPONRTIJ-RQJHMYQMSA-N 271.704 0.608 0 40 CCAB CCOc1ncccc1C(=O)N1CCS(=O)(=O)CC1 19531509 HPUHSMCKKNHYRQ-UHFFFAOYSA-N 284.337 0.351 0 40 CCAB O=C([C@@H]1CCOC1)N1CCn2nc3c(c2C1)CCC3 253471795 FRXJBNSXRAHVCW-SNVBAGLBSA-N 261.325 0.751 0 40 CCAB CCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 256102319 ATFNYTMEOCLMPS-LVEVGFFFSA-N 280.386 0.100 0 40 CCAB in-vitro O=C([C@H]1CN(CCn2cccn2)CCO1)N1CCCCC1 1888853175 JCIFUACRUPQAEA-CQSZACIVSA-N 292.383 0.596 0 40 CCAB Cc1ccnc(N2CCC(NS(=O)(=O)C3CC3)CC2)n1 1888864303 LJUDRLTYLZLPNQ-UHFFFAOYSA-N 296.396 0.836 0 40 CCAB CCN=c1nc(N2CCN(c3ccnc(C)n3)CC2)cc[nH]1 1889085245 OAIAWKHKYNTYAS-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB CC(C)N(C)CC(=O)N1CCC2(CCNC2=O)CC1 831801829 GJXXQYMKEPXSGS-UHFFFAOYSA-N 267.373 0.455 0 40 CCAB CN1CCO[C@@H]2CCN(C(=O)C3(F)CC3)CC[C@H]21 1565546708 DLIHGZHXOADHJF-GHMZBOCLSA-N 256.321 0.810 0 40 CCAB CCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 9623296 CZRBLXMWXGYHPT-UHFFFAOYSA-N 288.307 0.066 0 40 CCAB Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 41471 SGUHCAOVLSRBEM-UHFFFAOYSA-N 285.307 0.572 0 40 CCAB C[C@H](NC(=O)CNC(=O)C(C)(C)C)[C@@H]1CCCO1 40509043 BANRFFLDXDAIGM-UWVGGRQHSA-N 256.346 0.832 0 40 CCAB CN1CCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)CC1 21351448 MGPUDQDRLZIOIV-LBPRGKRZSA-N 279.384 0.552 0 40 CCAB O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1cccnc1 64054 AMIPRWQADJMDPA-CDJYRKNRSA-N 283.287 0.534 0 40 CCAB C[C@@H](C(=O)N1CCCCCC1)S(=O)(=O)c1ncc[nH]1 78820805 LIZZSIZICFQBGD-JTQLQIEISA-N 285.369 0.975 0 40 CCAB CN(C)N(C)P(N(C)N(C)C)N(C)N(C)C 1707228 PNSCLVREGMIDSI-UHFFFAOYSA-N 250.331 0.439 0 40 CCAB CN(C)CCN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@]2(C)C1=O 4744444 VCTWBJRNMQSDPF-RDBQEKCUSA-N 266.341 0.491 0 40 CCAB C[C@H](NC(=O)CN1CCN(CCO)CC1)c1cccs1 22943389 HUZRXXBGTPLIMI-LBPRGKRZSA-N 297.424 0.535 0 40 CCAB CC(C)Oc1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1 873844 WZVNTXRARUSIKN-NSHDSACASA-N 267.281 0.649 0 40 CCAB CC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O 23456320 BUZGEUXYDLCCMM-UHFFFAOYSA-N 284.337 0.222 0 40 CCAB Cc1cc(NC(=O)NC[C@@H](O)CN2CCCCC2)no1 43177051 HKLZQBKJMMVUDK-LLVKDONJSA-N 282.344 0.951 0 40 CCAB CN(C)c1ccc(C(=O)NC[C@H]2COCCO2)cn1 55847412 MDVGHZBSTODSNE-NSHDSACASA-N 265.313 0.293 0 40 CCAB CC1=CC(c2c(O)c3ccccc3n(C)c2=O)=NC(=N)NN1 102493355 IEUSPRROUGIGOO-UHFFFAOYSA-N 297.318 0.980 0 40 CCAB O=C(O)[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]5[C@](Br)([C@H]32)C41OCCO1 100717020 CNZAUKZNFCYPHT-XYVDTFBZSA-N 299.120 0.699 0 40 CCAB Cc1nc(-c2cnc(N3CCOCC3)nc2C)cc(=O)[nH]1 22607761 KUJMMRPHOBUKBP-UHFFFAOYSA-N 287.323 0.680 0 40 CCAB CC[C@H](C)[C@H]1NC(=O)N(CCCN2CCCC2=O)C1=O 2116814 SMCRDCQQLCGIEI-CMPLNLGQSA-N 281.356 0.965 0 40 CCAB CCOc1ncccc1CNC(=O)[C@H](C)n1cncn1 29957690 SKVVPVXBGJZLKH-JTQLQIEISA-N 275.312 0.949 0 40 CCAB CNC(=O)CNC(=O)Cc1ccc(Br)cc1 13012202 QJIMTKCZZZWACN-UHFFFAOYSA-N 285.141 0.854 0 40 CCAB CC(=O)NCCCNC(=O)c1cn2ccc(C)cc2n1 49753164 BKVWBGLMEOWCEM-UHFFFAOYSA-N 274.324 0.899 0 40 CCAB O=C1CC[C@H](C(=O)NCCOc2ccc(F)cc2)N1 65593138 VOLGYNZSOLQEGE-LLVKDONJSA-N 266.272 0.599 0 40 CCAB O=C(NCCCn1cncn1)N(C[C@@H]1CCOC1)C1CC1 65591768 PCWSACILLXBHIJ-LBPRGKRZSA-N 293.371 0.879 0 40 CCAB CCn1c(=O)c2sccc2n(CC(=O)NC(C)C)c1=O 6678993 VEFJGCLIENIGOL-UHFFFAOYSA-N 295.364 0.769 0 40 CCAB COC[C@@]1(C)NC(=O)N(C[C@@H](O)c2ccccc2F)C1=O 69415217 RHDCJWDIJJPWKI-BXUZGUMPSA-N 296.298 0.816 0 40 CCAB CC(C)NC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1 8504466 PWKLIZHPDLREAU-SSDOTTSWSA-N 270.358 0.912 0 40 CCAB CCO[C@@H](C)C(=O)N1CCN(C[C@H](O)CC)CC1 71881036 XWEFAFOMZHHLQD-NWDGAFQWSA-N 258.362 0.327 0 40 CCAB O=C(Nc1ccc(Cc2nnn[nH]2)cc1)c1csnn1 95234027 IPHHGTVYYNCVBS-UHFFFAOYSA-N 287.308 0.894 0 40 CCAB C[C@@H](NS(=O)(=O)CCS(C)(=O)=O)c1ccccc1 72296302 IPHXTSSCFAYSRI-SNVBAGLBSA-N 291.394 0.712 0 40 CCAB CC[C@@](C)(NC(=O)c1cnc(C)cn1)C(=O)OC 95957799 XFWBNVWIZQWZIJ-GFCCVEGCSA-N 251.286 0.857 0 40 CCAB COCCn1cc(NC(=O)N(C)C[C@H](O)C2CC2)cn1 75106303 VKKDPRBURZAATD-LBPRGKRZSA-N 282.344 0.764 0 40 CCAB Cc1nnc2ccc(C(=O)N3CCN(C)C[C@H]3C)cn12 89740913 WZKZRTCXUKSIEJ-SNVBAGLBSA-N 273.340 0.814 0 40 CCAB O=C(CN[C@@H]1CCc2ncnn2C1)Nc1ccncc1 75603534 FZOSIFKNMMTVJB-LLVKDONJSA-N 272.312 0.216 0 40 CCAB Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)N(C)C 27975222 MLORRENRWQMMAV-UHFFFAOYSA-N 299.396 0.980 0 40 CCAB COCC(=O)Nc1ccccc1C(=O)N1CCOCC1 27972174 ADZLXKMNNSHPMT-UHFFFAOYSA-N 278.308 0.744 0 40 CCAB C[C@@H]1CN(S(=O)(=O)NCc2ccccn2)C[C@@H](C)O1 32895329 HMJBDNHAGVJZCG-GHMZBOCLSA-N 285.369 0.525 0 40 CCAB COc1ccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)cc1Cl 78401854 PGVSVQZXWISUAO-UHFFFAOYSA-N 296.666 0.886 0 40 CCAB COc1cccc(N2C(=O)O[C@@H]3CS(=O)(=O)C[C@H]32)c1 217363427 XOQSHAITEYETCY-GHMZBOCLSA-N 283.305 0.817 0 40 CCAB NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1ccccn1 72388608 HVWVPLRRYWWRLK-NSHDSACASA-N 285.307 0.881 0 40 CCAB Cc1n[nH]c(SCCNC(=O)c2coc(C)n2)n1 225890382 WUYIAFOQMUNXEN-UHFFFAOYSA-N 267.314 0.932 0 40 CCAB CCN(CC)CCCNC(=O)c1c(N)cnn1C 87871551 GUCPCHAIHOHRBH-UHFFFAOYSA-N 253.350 0.464 0 40 CCAB COCCNC(=O)[C@@H](C)OC(=O)c1ccc(N)cc1 41063941 KRAUQEQTGHGCCU-SECBINFHSA-N 266.297 0.577 0 40 CCAB CCOC(=O)c1cc(N2CCOCC2=O)cnc1N 228958848 YFIDHBSOGNGVRC-UHFFFAOYSA-N 265.269 0.204 0 40 CCAB CCNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1 225944623 HUKQLFBXEUCFDX-LLVKDONJSA-N 288.344 0.942 0 40 CCAB C1CC[C@H]2[C@H](C1)NCCN2CCN1CCOCC1 225711744 BSDCLFBMYRIFAH-KBPBESRZSA-N 253.390 0.535 0 40 CCAB CN1CC(=O)N(c2ccccc2)C[C@]12CCN(CCO)C2 96237705 SCSQSQIIMZOFPW-MRXNPFEDSA-N 289.379 0.402 0 40 CCAB Cc1nnc([C@]23COC[C@H]2CN(C(=O)CC2CC2)C3)o1 96110112 FORPPGNBEGUWDC-BXUZGUMPSA-N 277.324 0.905 0 40 CCAB Cc1cc(C(=O)NCCC(=O)NCC(C)C)n(C)n1 96192461 KYPWKJQBOPASMM-UHFFFAOYSA-N 266.345 0.621 0 40 CCAB CS(=O)(=O)C[C@@]1(c2cccc(F)c2)OC[C@H](CO)O1 96531705 JUWKGVRTDIILTA-NWDGAFQWSA-N 290.312 0.431 0 40 CCAB CN1CCO[C@@H](C(=O)N2CCCN3CCC[C@H]3C2)C1 245338634 NKWYMAHCDKLDKM-QWHCGFSZSA-N 267.373 0.014 0 40 CCAB CC(C)Cn1nccc1CNCCN1CCOCC1 256049976 CCZSGGUSMDWFPX-UHFFFAOYSA-N 266.389 0.961 0 40 CCAB Cc1cccc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)n1 257293299 QOYFCWWXUDMAAY-QWHCGFSZSA-N 289.335 0.462 0 40 CCAB CC(=O)N1CCN(S(C)(=O)=O)[C@@H](c2ccccc2)C1 257274112 NJQBFFDFHZEZCW-CYBMUJFWSA-N 282.365 0.851 0 40 CCAB COc1ccccc1S(=O)(=O)NCC[C@H](C)N 63171180 DXACKQPLTLXRRV-VIFPVBQESA-N 258.343 0.711 0 40 CCAB Cc1cnn(C[C@@H](C)NC[C@H](O)Cn2cccn2)c1 69571464 OMMOVRNJHIHSOH-OLZOCXBDSA-N 263.345 0.427 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(C(=O)C2CCC2)Cc2ccnn21 575406290 WNXWPYZGXSTQFK-ZDUSSCGKSA-N 288.351 0.845 0 40 CCAB COc1ccccc1C=c1sc2n(c1=O)CCN=2 585680318 LVBUVKWXGPXISS-UHFFFAOYSA-N 260.318 0.380 0 40 CCAB Cc1n[nH]cc1C(=O)N1CC[C@@]2(CCCO2)C(=O)C1 585288664 HAWZHNULYZDIML-ZDUSSCGKSA-N 263.297 0.682 0 40 CCAB CCCc1noc(CCC(=O)N[C@H]2CCCCNC2=O)n1 65402355 WZZKBUIJTNJGOD-JTQLQIEISA-N 294.355 0.740 0 40 CCAB CCCS(=O)(=O)N1CCCN(CCCOC)CC1 60357999 VUMGAJDXNAHPSC-UHFFFAOYSA-N 278.418 0.770 0 40 CCAB CCN(CC)[C@@H](C)CNC(=O)[C@H](C)n1cncn1 41925447 UQVZIJOWEHURPU-QWRGUYRKSA-N 253.350 0.686 0 40 CCAB CCOC(=O)N1CCN(Cc2nc(C)no2)CC1 42248731 IGUPGOGNVXWIBQ-UHFFFAOYSA-N 254.290 0.652 0 40 CCAB CN(C)[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(-c2ccccc2)nn1 1548925280 NINYHAAHZBAOBQ-RRFJBIMHSA-N 288.351 0.635 0 40 CCAB CC(=O)N1C(=O)C[C@@]23c4ccccc4C(=O)N2CCCN13 5602092 FJFWJCUUVIJTDQ-OAHLLOKOSA-N 285.303 0.695 0 40 CCAB CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@H]1CCCC1=O 5618487 VOOHVJCBXIQONP-JTQLQIEISA-N 299.323 0.357 0 40 CCAB CCC/C=C\C=C/[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1CO 5369599 MPOXQBRZHHNMER-QANXEYBASA-N 254.326 0.818 0 40 CCAB C/C=c1/[nH]c(=O)/c(=C\C=C/c2ccccc2)[nH]c1=O 5566373 HVBJJEXHVVYKLJ-SYFMVJAASA-N 254.289 0.358 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](Oc2cnccn2)C1 225477001 WUOARWZIJJIJPJ-SECBINFHSA-N 257.315 0.279 0 40 CCAB COCCCNC(=O)c1c(O)nc2c(C)cccn2c1=O 9830110 BTMQFUFJDSRHLZ-UHFFFAOYSA-N 291.307 0.475 0 40 CCAB C[C@H](OC(=O)c1ccccc1NCCO)C(N)=O 5278672 VFNDLZXJRFHHNJ-QMMMGPOBSA-N 252.270 0.121 0 40 CCAB CSc1nccc(N2CCC3(CC2)NC(=O)NC3=O)n1 1888843966 JCGJJACUZHKDNX-UHFFFAOYSA-N 293.352 0.377 0 40 CCAB CN(CC(=O)NC1CCCCC1)[C@@H]1CCS(=O)(=O)C1 7975694 KCNUKGKFFVJXOJ-GFCCVEGCSA-N 288.413 0.554 0 40 CCAB Cc1cc(N)nc(SCCN2CCOC2=O)n1 31746053 RJXRQLLVDSIDGR-UHFFFAOYSA-N 254.315 0.912 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]2O1 1565550875 HBUPCNIOMXLFEJ-UHTWSYAYSA-N 291.351 0.723 0 40 CCAB C[C@@H]1S[C@H](C)C(=O)N(CC(=O)NCc2ccco2)C1=O 17244016 BZANQEMCHOYJMG-DTORHVGOSA-N 296.348 0.775 0 40 CCAB COC(=O)C(=O)CC(=O)c1ccc(N2CCOCC2)cc1 100587201 HSJQSLULWYHTPE-UHFFFAOYSA-N 291.303 0.838 0 40 CCAB in-vitro CCN1C(=O)N(CC)[C@@H]2[C@@H]1N(C(C)=O)C(=O)N2C(C)=O 134165 HPGVPEBGABNICS-UWVGGRQHSA-N 282.300 0.247 0 40 CCAB C[C@@H]1CCCN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1 527049 IZUKVRFMFXCYCK-SECBINFHSA-N 291.355 0.192 0 40 CCAB Cc1noc(CCCC(=O)NC[C@@H]2CCCO2)n1 41686794 RISNKTLONSHFMM-JTQLQIEISA-N 253.302 0.996 0 40 CCAB CN1CCN(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)CC1 2772190 WSBAIEJUFXFGTR-GHMZBOCLSA-N 269.345 0.156 0 40 CCAB CC(=O)NC(Cc1ccsc1)(C(=O)O)C(=O)O 1701421 GMQAWKVCWPWFMI-UHFFFAOYSA-N 257.267 0.335 0 40 CCAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 4814844 VJRHTNSLYDVIAG-SSRBZLIGSA-N 263.293 0.903 0 40 CCAB Cn1ncnc1-c1ccnc(N2CCSCC2)n1 23478896 FHWUIEKFHZVBCU-UHFFFAOYSA-N 262.342 0.825 0 40 CCAB CNC(=O)CN(CC(=O)NC)c1ccc2c(c1)CCC2 47550384 CVNRYXHERGJDAH-UHFFFAOYSA-N 275.352 0.474 0 40 CCAB CCN1CCOC(=O)[C@@H]1CC(=O)NCCc1ccccc1 54670565 SQDYZRMSUIJYPH-AWEZNQCLSA-N 290.363 0.983 0 40 CCAB COc1ccc(CN2CCN(CCC(N)=O)CC2)cc1F 25232570 OECGNQOHBZONSN-UHFFFAOYSA-N 295.358 0.827 0 40 CCAB O=C(C[S@](=O)Cc1ccco1)NC/C=C\CO 26892529 PBCMELWFWHEYNS-YYZONTRBSA-N 257.311 0.193 0 40 CCAB COCCCNC(=O)c1ccccc1-n1cnnn1 25526129 HJRDXYMVWTZPAL-UHFFFAOYSA-N 261.285 0.429 0 40 CCAB CONC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 25825612 GYKYNTMQZQKESB-UHFFFAOYSA-N 266.341 0.997 0 40 CCAB NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21 26421685 PQQFRJDWSZWTQJ-UHFFFAOYSA-N 269.308 0.600 0 40 CCAB COCCNC(=O)N[C@@H]1CCN(CC(F)(F)F)C1 57775986 OOBBJQDWFLZWGQ-MRVPVSSYSA-N 269.267 0.569 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)c1cnc2ccccc2n1 44646917 CKOVPLQZTOPRGU-LBPRGKRZSA-N 270.292 0.720 0 40 CCAB CC(=O)N1CCCN(CC(=O)Nc2cc(C)on2)CC1 27564634 PXDNESURWLYXBZ-UHFFFAOYSA-N 280.328 0.476 0 40 CCAB CC(C)(CO)NC[C@@H](O)COc1ccc(F)cc1 2143903 ZVJFFEJXYIXYEN-LLVKDONJSA-N 257.305 0.926 0 40 CCAB O=S(=O)(CCN1CC(n2cccn2)C1)C(F)(F)F 72254014 SPYWVJMBFXZYPY-UHFFFAOYSA-N 283.275 0.674 0 40 CCAB O=C1CC[C@H](C(=O)Nc2nnc(C3CC3)s2)CN1 48234498 DZOMKDMNMPMXSN-ZETCQYMHSA-N 266.326 0.880 0 40 CCAB Cc1nc2c(NCCN3CCCC3)nc(N)nc2n1C 57279129 WRLURHVZKHRUOK-UHFFFAOYSA-N 275.360 0.762 0 40 CCAB Cc1nc2ncnn2c(C)c1CC(=O)NC[C@H]1CCCO1 12761317 URANHLCRVQAMIK-LLVKDONJSA-N 289.339 0.579 0 40 CCAB CC1CCN(C[C@@H](O)CN2CCCNCC2)CC1 64875850 FTEKYCRSJZGNEE-AWEZNQCLSA-N 255.406 0.375 0 40 CCAB COCCn1nc(C(=O)Nc2cccc(C)n2)ccc1=O 45573885 XSXVRPLXCRLUHM-UHFFFAOYSA-N 288.307 0.845 0 40 CCAB NC(=O)Nc1cccc(NC(=O)c2ccc(O)nn2)c1 29148070 XSAXKEZZYZKPNZ-UHFFFAOYSA-N 273.252 0.925 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)NC[C@H]1CCCO1 3378372 ZTULMBNCNNIRDP-SNVBAGLBSA-N 287.319 0.761 0 40 CCAB O=C1OC[C@]2(CO)COC[C@H](Cc3ccccc3)N12 306145823 ROGPGZMMPWOVDG-JSGCOSHPSA-N 263.293 0.811 0 40 CCAB Cc1cc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)no1 12029043 ZEUKTGZSOHQYIM-QMMMGPOBSA-N 273.314 0.346 0 40 CCAB Nc1nccnc1C(=O)NCCc1ccc2c(c1)OCO2 12975063 KNUJHQYTUXANQW-UHFFFAOYSA-N 286.291 0.760 0 40 CCAB COC[C@@H](C)NC(=O)Cn1cnc2sccc2c1=O 8988501 ZOJCGWPQIYCGHF-MRVPVSSYSA-N 281.337 0.609 0 40 CCAB COC(CNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)OC 4666875 LPEYGMYXSZYVTB-IUCAKERBSA-N 259.302 0.613 0 40 CCAB FC(F)(F)c1nnc2ccc(N3CCNCC3)nn12 5676618 XECIZQVFPVPNOD-UHFFFAOYSA-N 272.234 0.553 0 40 CCAB Cc1cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c(C)n1C 5629242 KGCUUTAXYIZSJC-UHFFFAOYSA-N 277.280 0.245 0 40 CCAB O=C(Nc1ccc(F)cc1F)c1cc(=O)[nH]c(=O)[nH]1 8267908 OCCBLKBPXVZATK-UHFFFAOYSA-N 267.191 0.594 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@H](C(N)=O)c1ccccc1 71822710 HPNLWRXHLUDWJQ-NSHDSACASA-N 285.369 0.388 0 40 CCAB CONC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1 69516740 QGTWBMUKOKHNJF-UHFFFAOYSA-N 287.201 0.972 0 40 CCAB CC(C)(O)CN1CCN(C[C@H](O)C(C)(C)C)CC1 69630194 XOCZSELTJMXELN-LBPRGKRZSA-N 258.406 0.782 0 40 CCAB O=C(CCc1ccc2c(c1)OCCO2)N1CC[C@H](O)C1 85376639 OHQSCUMUZPZSLV-LBPRGKRZSA-N 277.320 0.984 0 40 CCAB Cc1c(C(=O)N2CCC[C@@H](n3cncn3)C2)cnn1C 75602514 YOCKCYRUTGIADL-LLVKDONJSA-N 274.328 0.797 0 40 CCAB CCc1nnsc1C(=O)N1CCN(C[C@@H](C)O)CC1 75602853 DZGLQXVCQHNATK-SECBINFHSA-N 284.385 0.239 0 40 CCAB COc1cc(CNCCNC[C@@H](C)O)cc(OC)c1OC 22076140 AEBQXEBURRZCGL-LLVKDONJSA-N 298.383 0.772 0 40 CCAB CCOC(=O)CNC(=O)CN1Cc2ccccc2C1 409196708 YSSGWINWWZIFNX-UHFFFAOYSA-N 262.309 0.682 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CO 218492451 YCFCQWGIZJQVDB-DCAQKATOSA-N 259.302 0.026 0 40 CCAB C[C@@]1(C(=O)N2CCOCC2)CCCN(c2ncccn2)C1 72356785 YUDQPXPUMXIJAC-OAHLLOKOSA-N 290.367 0.942 0 40 CCAB COCCn1nc(C(=O)N2CCSCC2)ccc1=O 44954966 BQGVWQMPDUSGLK-UHFFFAOYSA-N 283.353 0.079 0 40 CCAB OCCOc1cncc(N2CCC[C@@H](n3cccn3)C2)n1 132281445 UHLJQADAZACRNJ-GFCCVEGCSA-N 289.339 0.886 0 40 CCAB CSc1nccnc1CN(C(=O)CN)C1CC1 79435492 WYMUYNHEFXQDSS-UHFFFAOYSA-N 252.343 0.648 0 40 CCAB CNC(=O)NC(=O)COc1ccc(CC(=O)OC)cc1 44865936 DPBZGLNYPSXZJP-UHFFFAOYSA-N 280.280 0.237 0 40 CCAB CN(Cc1ccccn1)C(=O)[C@@H]1C[C@@H]2CCNC[C@H]2O1 96043035 KOFAEUDSKBWPNW-FPMFFAJLSA-N 275.352 0.807 0 40 CCAB CCOC[C@H]1CN(S(=O)(=O)CC)Cc2cnn(C)c21 96060101 LTVNZMALRQDPJD-LLVKDONJSA-N 287.385 0.706 0 40 CCAB O=C(c1ccco1)N1C[C@H]2C[C@@H](C1)N(CCO)C2 96252299 RZQGESHGLHFGDI-QWRGUYRKSA-N 250.298 0.418 0 40 CCAB NCCCC[C@@H](NC(=O)OCc1ccccc1)C(N)=O 98088496 YVKFETNYOZKEGT-GFCCVEGCSA-N 279.340 0.896 0 40 CCAB COC(=O)CN(c1cccc(N)c1)S(C)(=O)=O 96113692 HVPZMNFSGGBFTO-UHFFFAOYSA-N 258.299 0.208 0 40 CCAB CN(CC(=O)Nc1ccsc1)[C@@H]1CCS(=O)(=O)C1 96421736 RQOXPQMWYMYEDT-SNVBAGLBSA-N 288.394 0.806 0 40 CCAB CNC(=O)CO[C@@H]1CO[C@@]2(CCN(c3cccnc3)C2)C1 96072309 VOJGGCWQIHZPNK-ZFWWWQNUSA-N 291.351 0.582 0 40 CCAB CCn1ccc(C(=O)N2CCC(C(=O)O)CC2)n1 96517449 WQFOBIBKBYXRMO-UHFFFAOYSA-N 251.286 0.840 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(c2ccncn2)C1 257301003 RWMYJMSACJABML-VIFPVBQESA-N 293.352 0.597 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2ccc(OC)nc2)CCO1 257286926 PNRHCTGCUSRQMK-CQSZACIVSA-N 293.323 0.067 0 40 CCAB Cc1nc(CCC(=O)O)cc([C@H]2CCCN2C(=O)CN)n1 257214955 COCAAZXGFRNEOR-GFCCVEGCSA-N 292.339 0.424 0 40 CCAB NC(=O)c1coc(CNC(=O)c2cc3n(n2)CCCC3)n1 585113400 ZHCWRHYOIQRWBD-UHFFFAOYSA-N 289.295 0.236 0 40 CCAB CC(=O)N1CCN(Cc2nnc(-c3ccco3)o2)CC1 15257234 SHVDWAWWJMSJAO-UHFFFAOYSA-N 276.296 0.994 0 40 CCAB CCOC(=O)NCCNC(=O)[C@H](C)S(=O)(=O)C(C)C 84794419 ZKIWLDAYTSMWFE-VIFPVBQESA-N 294.373 0.060 0 40 CCAB Cc1cc(C)n([C@@H](C)CNC(=O)Cn2cncn2)n1 19573203 BTHNRCBBILROPK-NSHDSACASA-N 262.317 0.469 0 40 CCAB CCS(=O)(=O)n1cc(-c2nccc(N)n2)cn1 222095845 VLDQQQJNBYRCCB-UHFFFAOYSA-N 253.287 0.120 0 40 CCAB Cc1nonc1CSc1nc2ncc(C=O)cn2n1 1738810283 AHDFVVBIAJGNOE-UHFFFAOYSA-N 276.281 0.921 0 40 CCAB Cn1cc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cn1 19716038 POAPHARPPRVOOQ-UHFFFAOYSA-N 298.412 0.669 0 40 CCAB Cc1nnsc1C(=O)N1CC(C(=O)NCC2CC2)C1 19747408 SNJRKTYEESSDIN-UHFFFAOYSA-N 280.353 0.445 0 40 CCAB CC(C)c1nc(S(=O)(=O)N2C[C@H]3C[C@H]2CO3)cn1C 575608352 SGUDSLPPQYMWLC-VHSXEESVSA-N 285.369 0.705 0 40 CCAB CC(=O)Nc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1 5367383 WHMOIEPURYNZRE-ZETCQYMHSA-N 250.254 0.676 0 40 CCAB CN(C(=O)N1CCOCC1)C1CN(c2ccccn2)C1 1888844367 WSWKSZVVRZTCQM-UHFFFAOYSA-N 276.340 0.654 0 40 CCAB CCN1C[C@]2(CCCCN2C(=O)c2ncn(C)n2)CC1=O 1565550621 FWMCCBURJXOGFR-AWEZNQCLSA-N 291.355 0.432 0 40 CCAB Cc1cnc(N2CCC(N3CC[C@H](O)C3)CC2)nc1 664597081 NOCFGJDIBVHLHR-ZDUSSCGKSA-N 262.357 0.820 0 40 CCAB O=c1cc(CO)oc(CN2CCSCC2)c1O 20366966 OZONZCZNBPWZAN-UHFFFAOYSA-N 257.311 0.387 0 40 CCAB C[C@H](Cn1cncn1)NC(=O)Cn1cc2ccccc2n1 20323701 ZGTSDAICIMHBTP-LLVKDONJSA-N 284.323 0.833 0 40 CCAB CCCCNC(=O)CCNS(=O)(=O)c1cccnc1 40511907 PHCPHWUJEYWMJC-UHFFFAOYSA-N 285.369 0.666 0 40 CCAB CCC[C@@H](C)N(C)C(=O)Cn1cnc2c(cnn2C)c1=O 40515546 QYDNUTATOUMVPN-SNVBAGLBSA-N 291.355 0.777 0 40 CCAB O=C(NCCCN1CCOCC1)C1[C@H]2CCC[C@H]12 101457576 POMPCQLBEDUNRA-RYUDHWBXSA-N 252.358 0.871 0 40 CCAB CS(=O)(=O)CC[C@H](N)c1nc(-c2cccnc2)no1 21517216 YDPRIBCGYSHTEC-VIFPVBQESA-N 282.325 0.566 0 40 CCAB Cc1cc(S(=O)(=O)N(C)CC(N)=O)ccc1F 41346732 FUAGIVOZHZOMFD-UHFFFAOYSA-N 260.290 0.240 0 40 CCAB C[C@@H](NC(=O)C(=O)NCCCO)c1ccccc1 2897760 FCBWDPHHIZQWEY-SNVBAGLBSA-N 250.298 0.362 0 40 CCAB CCCCS(=O)(=O)CC[C@H](N)P(=O)(O)O 1643456 OOQUOFRFPNHGFJ-SSDOTTSWSA-N 259.264 0.054 0 40 CCAB CC(C)OCC(=O)N1CC(=O)N[C@H]2CCCC[C@H]21 79102565 KLDOGEWDJIGIQC-WDEREUQCSA-N 254.330 0.681 0 40 CCAB CC[C@H](C)OCC(=O)N1CCC[C@H](CC(N)=O)C1 89942321 MHGYYNZLBIILPA-WDEREUQCSA-N 256.346 0.916 0 40 CCAB NC(=O)C(NC(=O)c1cc(Cl)ccc1Cl)C(N)=O 23388197 AWPYIXNXYKFCSJ-UHFFFAOYSA-N 290.106 0.062 0 40 CCAB Cn1ncc2c(=O)n(C[C@@H](O)c3ccccc3)cnc21 54722278 RRJLSVILXVHNNG-GFCCVEGCSA-N 270.292 0.864 0 40 CCAB CN1CCN(CCNC(=O)[C@H]2C[C@@H]2c2ccco2)CC1 95385600 OTHOGKVKPQPPNY-STQMWFEESA-N 277.368 0.747 0 40 CCAB COC(=O)CNc1ccccc1CS(C)(=O)=O 58179271 ABSXGODFZWARGE-UHFFFAOYSA-N 257.311 0.816 0 40 CCAB CC(C)OC(=O)[C@H]1[C@H]2[C@H]3C=C[C@H](O)[C@@H]2C[C@@H](O)[C@@H]1O3 104263079 MKDLWWZQFRZOGY-AOWPIVLJSA-N 268.309 0.249 0 40 CCAB CCCn1c(S[C@H]2C[C@@H](C)OC2=O)n[nH]c1=O 12774583 SSBZGGCDZOMQNH-RQJHMYQMSA-N 257.315 0.778 0 40 CCAB COC(=O)c1nnsc1NC(=O)c1cccnc1 20734161 XLTAPYQYQDFAEA-UHFFFAOYSA-N 264.266 0.972 0 40 CCAB COCCn1nc(C(=O)N2C[C@H](C)OC[C@H]2C)ccc1=O 45448444 NQSOJUBKAAJHKN-MNOVXSKESA-N 295.339 0.139 0 40 CCAB CCn1cnnc1CNc1cc(Cl)nc(N)n1 48354587 FOGBMBYBYSKVPL-UHFFFAOYSA-N 253.697 0.936 0 40 CCAB COC[C@@H]1CN(C(=O)Nc2cccnc2)CCO1 95403842 QLRIPCNGBAXDOH-NSHDSACASA-N 251.286 0.961 0 40 CCAB CC(C)(C)NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1 13543819 GNNBGXUGRWHSFN-UHFFFAOYSA-N 281.341 0.653 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccccc2Cn2cccn2)N1 65595058 YHGQSJSLISRRSF-AWEZNQCLSA-N 298.346 0.826 0 40 CCAB COC(=O)OC[C@@]12CC[C@@H](O1)[C@]1(C)C(=O)OC[C@@H]21 4568226 IFAZIEWKNBBMEJ-GAJNKVMBSA-N 256.254 0.880 0 40 CCAB COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(N)=O 6539510 GUNPBJNKECGRMU-SECBINFHSA-N 289.291 0.912 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 7216339 PINHHUJMKAMVNQ-UHFFFAOYSA-N 282.321 0.010 0 40 CCAB C[C@@H](C(=O)OCC(=O)NCc1ccco1)N1CCOCC1 71921301 FMYPUWKQMRAGFX-NSHDSACASA-N 296.323 0.160 0 40 CCAB CCCNC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1 170319661 JYQPKARHFXOAOY-UHFFFAOYSA-N 269.389 0.938 0 40 CCAB O=S1(=O)C[C@@H](NCC2CC2)[C@@H](N2CCCC2)C1 89819088 SERYTPXFZRJFAW-NEPJUHHUSA-N 258.387 0.247 0 40 CCAB O=S1(=O)Nc2ccccc2CN1C1CCNCC1 39399302 NAABSTTTWHTWQQ-UHFFFAOYSA-N 267.354 0.911 0 40 CCAB CCCn1nc(C(=O)OCC(=O)N[C@H](C)CC)ccc1=O 21241827 YJFJLVQJICCVRG-SNVBAGLBSA-N 295.339 0.725 0 40 CCAB CNC(=O)COc1cc(C(=O)O)nn1-c1ccccc1 72209295 NSJIQUMALGMZRC-UHFFFAOYSA-N 275.264 0.695 0 40 CCAB COC[C@@]1(CN)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218491861 XGVRTCXARCJYJY-AGIUHOORSA-N 287.356 0.928 0 40 CCAB COC(=O)[C@H]1CCN(C(=O)c2ccon2)C[C@H]1C 187882241 COTQMYYZLPBSIF-BDAKNGLRSA-N 252.270 0.946 0 40 CCAB CC(C)[C@H](N)C(=O)N(CC(=O)c1cnccn1)C(C)C 79435859 UEVNSTJAZBECJN-ZDUSSCGKSA-N 278.356 0.880 0 40 CCAB CCn1nc(C)c(S(=O)(=O)NCCCOC)c1C 72239105 ZSYHQLWORKAINQ-UHFFFAOYSA-N 275.374 0.835 0 40 CCAB O=C(NC[C@@H](O)Cn1ccccc1=O)c1ccco1 211127850 ASFFITHQJZBKIU-SNVBAGLBSA-N 262.265 0.232 0 40 CCAB Cc1ccc(C)c(-n2c(=O)[nH]cc(C(=O)O)c2=O)c1 78401802 HNQOUKNTJAHBIG-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB O=C(NCCN1CCOCC1)c1ncccc1Cl 72243397 HAZHNOHAQIBWCK-UHFFFAOYSA-N 269.732 0.797 0 40 CCAB Cc1ccc(CN(CC(N)=O)S(C)(=O)=O)cc1 223548102 GWGLIJUXQRJIRP-UHFFFAOYSA-N 256.327 0.242 0 40 CCAB COC(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F 43464570 RVKBAWWIYIJJSC-UWTATZPHSA-N 253.098 0.769 0 40 CCAB O=Cc1cccn1-c1nnc(N2CCOCC2)s1 45796075 AICAGVXQCFTENS-UHFFFAOYSA-N 264.310 0.978 0 40 CCAB C[C@@](O)(CNC(=O)C1CC=CC1)CN1CCOCC1 96450070 HPUMNGYTYLMLQO-CQSZACIVSA-N 268.357 0.152 0 40 CCAB CC(C)N(C)C(=O)[C@@H](C)N1CCN(c2cnn(C)c2)CC1 95406275 LBNXTZBBAUJRCK-CYBMUJFWSA-N 293.415 0.797 0 40 CCAB COCCC(=O)N1C[C@@H]2C[C@@H](c3nc(C)n[nH]3)O[C@@H]2C1 96045887 IIDCBYVZDBUNGS-GARJFASQSA-N 280.328 0.438 0 40 CCAB CN1Cc2ccnn2[C@@H](CC(=O)N2CCCCO2)C1 248090009 UZHDURKOZFKOPC-LBPRGKRZSA-N 264.329 0.814 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C(=O)O)cc1 242495201 FZMZECCPMXHUAZ-MDZLAQPJSA-N 283.349 0.542 0 40 CCAB O=C(CC1CC1)N1CC[C@](O)(CN2CCOCC2)C1 257277753 NZFKSEFBVFGJDC-AWEZNQCLSA-N 268.357 0.082 0 40 CCAB CC(=O)N1CCN(Cc2ccc(C)nc2)C[C@@H](C(N)=O)C1 257324157 WNKNYAHLZMBFFX-CQSZACIVSA-N 290.367 0.156 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2csc(C)n2)CCN1C(C)=O 257281085 ONNLTPLVSKRWKB-LBPRGKRZSA-N 296.396 0.230 0 40 CCAB CN(C)C(=O)[C@]1(F)CCN(c2nccn3nccc23)C1 585383505 JCQGMOTZMBWUQF-ZDUSSCGKSA-N 277.303 0.736 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)N2CCC[C@H](C)C2)n(C)c1 25441484 RIFDYTLYVXOYSM-JTQLQIEISA-N 299.396 0.805 0 40 CCAB CN(C)C/C=C/C(=O)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O 585290576 YNOCFJXSYSFCJR-QGDIRPMESA-N 295.427 0.598 0 40 CCAB COCCNC(=O)c1c(N)cnn1CC(F)(F)F 685936376 UKUHPWACFIOHMH-UHFFFAOYSA-N 266.223 0.404 0 40 CCAB CNC(=O)c1sccc1S(=O)(=O)N1CCCC1 48430725 ZCLWWKDWFNBFAK-UHFFFAOYSA-N 274.367 0.892 0 40 CCAB Cc1ccc(/C=C/S(=O)(=O)N2CCNC(=O)C2)cc1 48908547 XUKIVBSPJLTJSS-RMKNXTFCSA-N 280.349 0.727 0 40 CCAB NC(=O)COC(=O)c1ccc(Br)c(O)c1 95432689 MWBOZXRAHNIASV-UHFFFAOYSA-N 274.070 0.797 0 40 CCAB O=C(c1n[nH]c(O)n1)N1CC[C@H](Oc2ccccc2)C1 75139039 ZUMYRVGKHPQAEH-JTQLQIEISA-N 274.280 0.804 0 40 CCAB CN1C[C@H](C(=O)Nc2nnc(C(F)(F)F)s2)CC1=O 78594023 PZHYYMXRLGDXHE-SCSAIBSYSA-N 294.258 0.974 0 40 CCAB COC(=O)c1ccc(S(=O)(=O)NCc2ccnn2C)o1 78663101 XNOSZQYTLBPHRI-UHFFFAOYSA-N 299.308 0.278 0 40 CCAB CC(=O)N(C)CC(=O)N[C@@H](c1nc(C)no1)C(C)C 89718517 SJWYQRXKXGEMHA-LLVKDONJSA-N 268.317 0.670 0 40 CCAB Cc1nnc(CNC(=O)c2cnn3c2OCCC3)o1 90583925 YJGQRRHWNWYNLE-UHFFFAOYSA-N 263.257 0.287 0 40 CCAB COc1c(C)cc(C)cc1S(=O)(=O)NCC(=O)O 82584807 HAZDPTAVUYCHBR-UHFFFAOYSA-N 273.310 0.675 0 40 CCAB O=c1cnn2c(=O)/c(=C\c3ccc(Cl)cc3)sc2n1 55693 LFCZZKHFJLGAIE-WEVVVXLNSA-N 291.719 0.712 0 40 CCAB O=C1C=CC=C/C1=C/NNC(=O)c1ccc(O)c(O)c1 33836732 GNEBKBIWVRTKCE-NTMALXAHSA-N 272.260 0.911 0 40 CCAB in-vitro COc1ccc(CN2C(=O)[C@@H]3NN=C(C)[C@@H]3C2=O)cc1 5482678 VROMSUKUYRSOCA-NWDGAFQWSA-N 273.292 0.528 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1nccs1 5705304 LOOXMJGTOKUUCL-KVPKETBZSA-N 266.278 0.736 0 40 CCAB CN(C)C(=O)N1CCC(CNC(=O)[C@@H]2CCOC2)CC1 390829913 HLSUQLPHMQCPTA-GFCCVEGCSA-N 283.372 0.533 0 40 CCAB COCC(=O)N1CC[C@@H](COc2ccc(C)nn2)C1 1888844114 ZFJIWGOHKXAKJQ-LLVKDONJSA-N 265.313 0.659 0 40 CCAB Cc1cc(N2CCO[C@H](C(=O)NC3CC3)C2)nc(C)n1 1889065453 XMFKPOMHWFYEII-LBPRGKRZSA-N 276.340 0.577 0 40 CCAB O=c1ccn(CCO)c([C@@H](O)c2ccccc2)c1O 13910843 ZMDGUPJAPMSCIZ-ZDUSSCGKSA-N 261.277 0.628 0 40 CCAB CC(C)NC(=O)[C@@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]1O2 1565548692 HINWZKYWAIMNJI-HBNTYKKESA-N 284.331 0.629 0 40 CCAB CN1CC2(CCN(C(=O)CC3(O)CCC3)CC2)CC1=O 1565544357 IXISHJKHCZFQMF-UHFFFAOYSA-N 280.368 0.762 0 40 CCAB Cc1ccccc1NC(=O)C[C@H](NC[C@H](C)O)C(=O)O 5257696 WOOUJKJZGWZXJB-JQWIXIFHSA-N 280.324 0.747 0 40 CCAB O=C(NC1CC1)[C@H]1CN(Cc2ccncc2)CCO1 2298174059 ONFMUVMXGCNDNJ-CYBMUJFWSA-N 261.325 0.561 0 40 CCAB CCOC(=O)C1=C(COC(C)=O)NC(=O)N[C@H]1C 15496883 WDVRAXIJEHNALV-LURJTMIESA-N 256.258 0.068 0 40 CCAB O=C(CNC(=O)c1ccoc1)NCC(F)(F)F 30877519 AXWDVBZSVREJGP-UHFFFAOYSA-N 250.176 0.688 0 40 CCAB O=C(C[C@@H]1Cn2ncnc2NC1=O)NCCc1ccccc1 30874285 VWKUFTKPDWRDHD-GFCCVEGCSA-N 299.334 0.595 0 40 CCAB CN(C)S(=O)(=O)N1C[C@@H](C(=O)O)Oc2ccccc21 20257799 KAFKHBNMZSSTQZ-JTQLQIEISA-N 286.309 0.145 0 40 CCAB C[C@@H](Sc1nncs1)C(=O)N1CCNC1=O 32776058 ZMMWOZMCGJKJCW-RXMQYKEDSA-N 258.328 0.571 0 40 CCAB Cc1ccc(C)c(OC[C@@H](O)CN2CCNC(=O)C2)c1 33015097 GMXQAMWSSLDQBS-ZDUSSCGKSA-N 278.352 0.475 0 40 CCAB CC(=O)c1ccc(NC(=O)NCCNS(C)(=O)=O)cc1 41637845 UFHXNVZUCHFIFN-UHFFFAOYSA-N 299.352 0.560 0 40 CCAB CC(C)C[C@@H](NC(=O)c1cnccn1)C(=O)N(C)C 47222606 GDETWGWTWZOEIH-SNVBAGLBSA-N 264.329 0.709 0 40 CCAB CC(C)n1nnnc1SCC(=O)N1CCOCC1 1357601 TULBXDSXPSSFKE-UHFFFAOYSA-N 271.346 0.205 0 40 CCAB O=C(O)CN(C(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccc1 37584645 LLHFILOGKLMGEV-SNVBAGLBSA-N 297.332 0.539 0 40 CCAB CC(C)(CO)[C@@H](O)C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1 4018436 YWSFEKQJLZGRIO-AEJSXWLSSA-N 273.329 0.125 0 40 CCAB O=C(NCCCN1CCCCCC1=O)c1cnccn1 22529362 GOWSIZJJPOVOCU-UHFFFAOYSA-N 276.340 0.999 0 40 CCAB Cc1cc(=O)[nH]c2nnc(SCC(=O)NC(C)C)n12 4249995 DFWBUUXWMQXWJT-UHFFFAOYSA-N 281.341 0.343 0 40 CCAB COc1ccc(C(=O)N(C2CC2)[C@@H]2CC(=O)NC2=O)cc1 104111324 MICYMHNRMSVXPX-GFCCVEGCSA-N 288.303 0.715 0 40 CCAB CN(C)CCN1C(=O)[C@@]2(C)[C@@H]3CC[C@H](O3)[C@]2(C)C1=O 103978652 VCTWBJRNMQSDPF-DUBDDPSESA-N 266.341 0.491 0 40 CCAB CC(C)C[C@H](C)N(C)C(=O)C[C@H]1NC(=O)NC1=O 42726143 KIAUGVBDZGYDJG-DTWKUNHWSA-N 255.318 0.478 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)COc1cc(C)on1)C2 72278923 GMAKANCTZSMKCY-LLVKDONJSA-N 290.323 0.998 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@@]2(C)O[C@H]1C(=O)C21CC1 102966810 FCSWUOPCGHYPLE-PRHODGIISA-N 266.249 0.149 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cc1 9909035 AYMBKBCMGIFKCL-SSDOTTSWSA-N 256.689 0.776 0 40 CCAB Cc1scc(C(=O)NC[C@H](O)CN2CCOCC2)c1C 179730981 NMPRKMHRQHMTFA-LBPRGKRZSA-N 298.408 0.788 0 40 CCAB O=C(NC[C@H]1CCCO1)Nc1ccc(-n2cncn2)nc1 48133901 DTAZNIMXKUSTIQ-LLVKDONJSA-N 288.311 0.963 0 40 CCAB COc1cccc([C@@H]2C=C(C(=O)O)Nc3nnnn32)c1 100666222 DFBTVOPRVRRIAK-JTQLQIEISA-N 273.252 0.665 0 40 CCAB CC(C)C[C@@H]1NC(=O)N(CCCN2CCCC2=O)C1=O 58155331 MHIORIABXODWPW-NSHDSACASA-N 281.356 0.965 0 40 CCAB Cc1nc2n(n1)[C@@H](c1ccccn1)C=C(C(=O)O)N2 102334106 UIKPYUYLOXFACC-SNVBAGLBSA-N 257.253 0.965 0 40 CCAB CC(C)[C@@H](C(=O)NCC(=O)O)N1C[C@@H](C)O[C@H](C)C1 36100630 VWAHXUDFPMDLSG-FOGDFJRCSA-N 272.345 0.321 0 40 CCAB O=C(CN1CSCC1=O)N[C@@H](C(=O)O)c1ccccc1 36977980 UQKBNWRAUZNDSP-GFCCVEGCSA-N 294.332 0.461 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCCCN(C)C 170386413 AMDWHIRLSNGZLL-NWDGAFQWSA-N 269.389 0.749 0 40 CCAB CCn1cnnc1CNC(=O)[C@@H]1CC(=O)N(C(C)C)C1 60583717 QLAWFJDNUPMPMI-SNVBAGLBSA-N 279.344 0.171 0 40 CCAB CCCn1nc(C(=O)OCC(N)=O)c2ccccc2c1=O 3563108 FBUMKODZBBGNNZ-UHFFFAOYSA-N 289.291 0.449 0 40 CCAB O=C(COC(=O)C1CC1)NC(=O)NCc1ccccc1 5117587 PQHYKGGZJDBCMW-UHFFFAOYSA-N 276.292 0.966 0 40 CCAB CN(C)CCCNCCCNC(=O)c1ccco1 4476156 YRKBVEKORAYETC-UHFFFAOYSA-N 253.346 0.941 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1 9378665 QMVHFUCZSWBHOT-UHFFFAOYSA-N 294.336 0.581 0 40 CCAB Cc1ccc(NC(=O)CN2C(=O)C(=O)N(C)C2=O)c(F)c1 5629124 CSJYRLXDBASPMX-UHFFFAOYSA-N 293.254 0.493 0 40 CCAB COC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 5860666 FFHZLRRTUTVNTA-HNNXBMFYSA-N 288.303 0.943 0 40 CCAB Cc1ccccc1C(=O)OCC(=O)N1CCNC1=O 6914424 XZWDKFUDCPEHEQ-UHFFFAOYSA-N 262.265 0.704 0 40 CCAB C[C@]12CCC(=O)N1[C@H](C(=O)NC[C@@H]1CCCO1)CS2 6936098 VBTYGRFYSXTRIB-KWBADKCTSA-N 284.381 0.736 0 40 CCAB Nc1nnnn1NCc1ccc(Br)cc1 7601744 DBHXKZFFJIKHSI-UHFFFAOYSA-N 269.106 0.762 0 40 CCAB CN1CCN(CCCNC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1 72403915 VSEIATKRXZRGLQ-NEPJUHHUSA-N 297.399 0.097 0 40 CCAB CCNC(=O)c1cc(N2CC[C@H](C(N)=O)C2)ccn1 95956598 XLNNPCYCCGZGCT-VIFPVBQESA-N 262.313 0.143 0 40 CCAB Cc1cc(C)c(CNC(=O)N2CCO[C@@H](C)C2)c(=O)[nH]1 75117864 WKFVHNQHIOEKEE-NSHDSACASA-N 279.340 0.922 0 40 CCAB C[C@H]1CCC[C@H](NC(=O)Cn2nc(O)ccc2=O)C1 89923084 CEMGFUGMMUQZBL-UWVGGRQHSA-N 265.313 0.644 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccnc3)C(=O)[C@H]12 409306487 PXQVMNTVKBPFAI-ZHPDPMBESA-N 256.261 0.915 0 40 CCAB O=C(NCCn1nnn(-c2cccs2)c1=O)C1CCC1 72398376 IICFYVMZCVPUNO-UHFFFAOYSA-N 293.352 0.407 0 40 CCAB Cc1cc(NC(=O)CSC[C@@H](N)C(=O)O)no1 35082926 RXNJWHDLTHHRPW-ZCFIWIBFSA-N 259.287 0.067 0 40 CCAB CCN(C(C)=O)c1nc(CN2CCNCC2)cs1 37399661 FQCAUBNWSIRXRV-UHFFFAOYSA-N 268.386 0.921 0 40 CCAB COC(=O)Cn1ncc2c3oc(C)cc3n(C)c2c1=O 72373646 XOWMJOCQZQVFRS-UHFFFAOYSA-N 275.264 0.963 0 40 CCAB CC(=O)N(C[C@H]1CCN(C(=O)[C@@H](N)C(C)C)C1)C1CC1 79418088 JAFCROZBVJYPTL-JSGCOSHPSA-N 281.400 0.829 0 40 CCAB N[C@H](C(=O)O)[C@@]12C[C@@H]3C[C@@H](C[C@@]([C@@H](N)C(=O)O)(C3)C1)C2 217357238 JOQCTWDVUPQENU-VRKKZCDKSA-N 282.340 0.397 0 40 CCAB C[C@H]1NC(=O)[C@@H](CC(=O)OCc2ccccc2)NC1=O 213110674 VQYABDKAZXEBOD-MWLCHTKSSA-N 276.292 0.123 0 40 CCAB CC(=O)N1CCN(c2ncnc3nc(C)c(C)nc23)CC1 222286626 JGTSDWLQYVWWAL-UHFFFAOYSA-N 286.339 0.705 0 40 CCAB Cc1nn(C)c2cn(CC(=O)NCc3cccnc3)nc12 41124235 UVRAZRSFDXQZAL-UHFFFAOYSA-N 284.323 0.790 0 40 CCAB CC(C)C(=O)Nc1cc(C(=O)NC[C@H]2CCCO2)nn1C 46089049 SLDNHWYJMWROOD-SNVBAGLBSA-N 294.355 0.923 0 40 CCAB O=C(CCOC1CCOCC1)N1CCOC[C@@]12CCOC2 328699921 IJSPXKVZOULMPX-HNNXBMFYSA-N 299.367 0.590 0 40 CCAB Cc1ccc(N)c(=O)n1CC(=O)N1CCC(C)CC1 95097743 LKXMLEPKLFKDBT-UHFFFAOYSA-N 263.341 0.997 0 40 CCAB N[C@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O 96231573 TXNQDIFMWWRMAH-JTQLQIEISA-N 273.214 0.956 0 40 CCAB Cc1ncsc1CN1C[C@@H]2COC[C@]2(C(=O)N(C)C)C1 96206003 LMKYZOSKQQMIFA-BXUZGUMPSA-N 295.408 0.988 0 40 CCAB O=C(N[C@@H]1CCC[C@@H]1O)[C@@H]1CCCN1C1CCOCC1 97104364 JDQIOTPXDDRGOL-RDBSUJKOSA-N 282.384 0.659 0 40 CCAB CN(C)CCN1C(=O)CC[C@@H]2[C@@H]1CCN2C(=O)N(C)C 96083137 QJTVMFMMAMXSOA-NEPJUHHUSA-N 282.388 0.295 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2C(=O)NCc2cccc(F)c2)N1 96245716 GKPCBXLQGHEAKF-NWDGAFQWSA-N 277.299 0.998 0 40 CCAB CN(C)C(=O)[C@H]1CCCCN1C(=O)c1ccn(C)n1 257237312 HFXWPMMTOCRKLS-LLVKDONJSA-N 264.329 0.503 0 40 CCAB CCCc1cc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)no1 257241631 HYVJSANRWAHFOP-NWDGAFQWSA-N 293.323 0.357 0 40 CCAB CN(C)S(=O)(=O)NCCc1ccc2cn[nH]c2c1 252490621 KXYVJCDEDUJQKY-UHFFFAOYSA-N 268.342 0.501 0 40 CCAB COCC(=O)N1CCn2cc(C(=O)NC(C)C)nc2[C@H]1C 585096217 BLAGTUKPYCCVHQ-SNVBAGLBSA-N 294.355 0.571 0 40 CCAB O=C(Cc1cccc(Cl)c1)N[C@@H]1COC[C@@H](O)[C@H]1O 585286206 VHOQYNBWTFSXIR-WZRBSPASSA-N 285.727 0.119 0 40 CCAB O=C(N1CCO[C@H]1C(F)(F)F)C12CCN(CC1)C2 912080105 WDVGSVZGMUMVFY-VIFPVBQESA-N 264.247 0.829 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2ccccc2)CCO1 72379272 PEQLBMHEWQBQBB-CQSZACIVSA-N 262.309 0.664 0 40 CCAB C[C@H](C(=O)NC(C)(C)C)N1CCN(c2ncccn2)CC1 57403264 JJAXIKDWBWSTEY-GFCCVEGCSA-N 291.399 0.902 0 40 CCAB Cc1nc(CN2CCN(c3ncc(Cl)cn3)CC2)n[nH]1 96005703 QIUNOPRHTZEHAX-UHFFFAOYSA-N 293.762 0.879 0 40 CCAB COC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O 13570761 ONRPPFKNWMQMMV-UHFFFAOYSA-N 262.265 0.643 0 40 CCAB C[C@@H](Sc1nc(N)cc(N)n1)C(=O)NC[C@@H]1CCCO1 18541022 KSFVOFUKOGMVJQ-SFYZADRCSA-N 297.384 0.417 0 40 CCAB CC(C)NC(=O)[C@H]1CNC[C@@]12Cc1ccccc1C(=O)N2 19449876 YJBLCPWSKJXYHV-CJNGLKHVSA-N 287.363 0.455 0 40 CCAB O[C@H]1CCN(Cc2cscn2)CC[C@@H]1N1CCOCC1 643914590 RLSSXCUVGYQBFC-KBPBESRZSA-N 297.424 0.801 0 40 CCAB C[C@H]1C[C@@H]2CN(C(=O)CCS(C)(=O)=O)C[C@@H]2O1 1565550673 DTQGMQYPGWQOIV-AEJSXWLSSA-N 261.343 0.057 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]12 1307122999 RIGSFCSTXNXOPF-OLQVQODUSA-N 286.213 0.204 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccco2)C1 40542800 MLVLWJPKQNKNRF-SNVBAGLBSA-N 286.353 0.681 0 40 CCAB CC[C@@H](CNC(=O)CN(C)CC(N)=O)c1ccccc1 51826536 MFCWBLPLQWCRFR-LBPRGKRZSA-N 277.368 0.714 0 40 CCAB CCc1nnsc1C(=O)Nc1nc(CC(N)=O)cs1 21040788 URBDPQUHMNHUJT-UHFFFAOYSA-N 297.365 0.837 0 40 CCAB CCN1C(=O)C(=CN2CCOCC2)C(=O)N(CC)C1=S 555688 GZFMYLRLLGNQOL-UHFFFAOYSA-N 297.380 0.198 0 40 CCAB COCCCNC(=O)CSc1nc(C)cc(N)n1 22133199 YMRCRONWTXKGGI-UHFFFAOYSA-N 270.358 0.612 0 40 CCAB NC(=O)c1cnc(N2CCC[C@H](O)C2)c(Cl)c1 47087790 QPPLVWFRSQZTOH-QMMMGPOBSA-N 255.705 0.795 0 40 CCAB CCOC(=O)Cn1c(C)cnc(Br)c1=O 1436085 NHAOOSRGGOXZGW-UHFFFAOYSA-N 275.102 0.877 0 40 CCAB Cc1ccnn1-c1ccc(C(=O)NS(C)(=O)=O)cc1 42279732 XIIRTUPKHRDDSO-UHFFFAOYSA-N 279.321 0.870 0 40 CCAB Cc1noc(CNS(=O)(=O)c2cccs2)n1 42383343 OITRVLVHVVOMRG-UHFFFAOYSA-N 259.312 0.918 0 40 CCAB CCOCCCNS(=O)(=O)c1c(C)noc1C 7376494 AVGXAYKWZYTHPH-UHFFFAOYSA-N 262.331 0.996 0 40 CCAB Cc1cccc(S(=O)(=O)N2CCNC[C@H]2C)c1 54371869 NJLGPPKDAPGRHJ-LLVKDONJSA-N 254.355 0.977 0 40 CCAB CCCCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 42845151 UHSOELWSDXQSPI-NSHDSACASA-N 291.417 0.900 0 40 CCAB O=C(O)CCN1CCN(CCN2CCCC2)CC1 35122532 YJZICCKQSFIDNS-UHFFFAOYSA-N 255.362 0.175 0 40 CCAB CC(=O)OC[C@H]1[C@@H](OC(C)=O)C[C@H]2OC(=O)C[C@H]12 104281516 DOCCMIOGWPGCIS-DBIOUOCHSA-N 256.254 0.433 0 40 CCAB C[C@@H](CC(=O)O)CC(=O)NCCCn1ccnc1 16989314 WOTZAYWMILMNFA-SNVBAGLBSA-N 253.302 0.890 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)c1ccc(-n2cnnn2)cc1 36974192 JSZPIAJJEBJGHM-LLVKDONJSA-N 287.279 0.352 0 40 CCAB COCC(=O)NC[C@H](c1ccc(C)o1)N1CCOCC1 48333423 UEPCIWGSDMTSLR-GFCCVEGCSA-N 282.340 0.724 0 40 CCAB COc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1OC 3473920 YDODVDUVUPSCCE-ZETCQYMHSA-N 253.254 0.734 0 40 CCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NC[C@H]1CCCO1 3505728 BKDGPSHTJPYBJP-SNVBAGLBSA-N 295.339 0.146 0 40 CCAB COc1cccc(OC)c1C(=O)N1CCNCC1 3684658 VFTQGLHBUUJIRA-UHFFFAOYSA-N 250.298 0.749 0 40 CCAB C[C@H](NC(=O)C(=O)Nc1cccnc1)[C@H]1CCCO1 48721754 PZXOAJDDPSAUED-GXSJLCMTSA-N 263.297 0.704 0 40 CCAB O=C(Nc1ccncc1)C(=O)N1CCCC[C@@H]1CCO 13720925 SEJQPJDEYARKPW-GFCCVEGCSA-N 277.324 0.784 0 40 CCAB NC(=O)c1ccccc1NC(=O)C[C@@H]1CCS(=O)(=O)C1 4392743 ZVADUIXWUSBGHJ-VIFPVBQESA-N 296.348 0.549 0 40 CCAB CC(=O)N[C@H](CC(=O)NS(C)(=O)=O)c1ccccc1 65429567 QAFHXDOXMNUKFW-LLVKDONJSA-N 284.337 0.330 0 40 CCAB O=C(O[C@H]1CCOC1=O)c1ccc(-n2cncn2)cc1 7278890 PKQOPZSJQWABIF-NSHDSACASA-N 273.248 0.740 0 40 CCAB COCCN1CC[C@H](CNC(=O)c2cccnc2)C1 68493097 RAAXUJVBCNRLMK-GFCCVEGCSA-N 263.341 0.780 0 40 CCAB COc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1 9304064 CYQHNMSONYBWOM-WDEREUQCSA-N 298.389 0.555 0 40 CCAB Cc1cnc(CN2CCN(Cc3nccn3C)CC2)cn1 69454133 KSYNAVRCZIHFOA-UHFFFAOYSA-N 286.383 0.836 0 40 CCAB O=C1NCCCC[C@@H]1Sc1nnnn1CC(F)(F)F 69420290 RAEMDHOCKRWQAR-LURJTMIESA-N 295.290 0.996 0 40 CCAB COc1cc([C@H]2C=C(C(=O)O)Nc3ncnn32)ccc1O 8594220 GMASUUHOQKXKSV-SECBINFHSA-N 288.263 0.976 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2ccc3c(c2)COC3)CC1 69982964 WSDBCWVSRLQPBL-LBPRGKRZSA-N 290.363 0.855 0 40 CCAB CN(C)c1ccc(C(=O)N2CCOC[C@H]2C(=O)O)cc1 88375389 RGMFCUWBQSSYPL-LBPRGKRZSA-N 278.308 0.678 0 40 CCAB C[C@H](NC1(CNC(=O)OC(C)(C)C)COC1)C(=O)O 306145813 RAJGYEQXWXMFSF-QMMMGPOBSA-N 274.317 0.343 0 40 CCAB CC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCN(C)C(=O)C2)C1 95956226 RAJBFCMUJISCME-CHWSQXEVSA-N 295.383 0.230 0 40 CCAB O=S(=O)(Cc1cccc(F)c1)Nc1nnc[nH]1 89775118 VNVYCGIUGNWMOI-UHFFFAOYSA-N 256.262 0.886 0 40 CCAB Cc1nccc(N2CCN(c3ncnc4n[nH]cc34)CC2)n1 353270189 VMXHMPVXKXYEHG-UHFFFAOYSA-N 296.338 0.778 0 40 CCAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NC)cc1 408598269 YQUSYAVMGLLMOU-MRVPVSSYSA-N 272.326 0.108 0 40 CCAB CN(C)C(=O)[C@]1(C)CCCN1Cc1cnc(N(C)C)nc1 72392235 RLBRENRFGXCOBM-HNNXBMFYSA-N 291.399 0.985 0 40 CCAB CNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(OC)cc1 225954336 NCKKVGWIYXKQBV-NSHDSACASA-N 286.353 0.422 0 40 CCAB CC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2 96084949 ZZQKGKVOYYMOHN-UHFFFAOYSA-N 291.380 0.992 0 40 CCAB C[C@H](C(N)=O)N1CCN(CCC(=O)c2ccccc2)CC1 96495567 IHAUCPYBTATQPQ-CYBMUJFWSA-N 289.379 0.751 0 40 CCAB O=C(Cc1cccs1)NC[C@@H]1Cn2nncc2CO1 96199135 LSERZKDLABBOAU-SNVBAGLBSA-N 278.337 0.597 0 40 CCAB CCOc1cc([C@@H](N)c2n[nH]c(CO)n2)ccc1OC 95534485 NJMLTFGATITFFT-GFCCVEGCSA-N 278.312 0.752 0 40 CCAB COc1cc(C)ccc1S(=O)(=O)N1CCN(C)CC1 96305785 LQKXJWHRQNOYJK-UHFFFAOYSA-N 284.381 0.940 0 40 CCAB O=C1CO[C@@H]2CN(CC3CC3)C[C@H]2N1Cc1ccncc1 96054271 VLSLQHFWINUIFP-HUUCEWRRSA-N 287.363 0.903 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)C(=O)O 252515080 GXVJYWFLFXCNEP-IQJOONFLSA-N 273.285 0.118 0 40 CCAB CN1CCN(C(=O)Cc2ccsc2)C[C@H](C(N)=O)C1 257311369 UJCMTFPUSTXIAE-LLVKDONJSA-N 281.381 0.166 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cccnn1 257311856 ULHLQOMSOFTLAM-NSHDSACASA-N 273.296 0.722 0 40 CCAB Cc1cc(NC(=O)CN(C)c2cnc(C(=O)O)cn2)no1 263430332 SLRCKNKRBZQKCP-UHFFFAOYSA-N 291.267 0.546 0 40 CCAB O=C(NCCn1cccc1)c1cc2n(n1)CCCO2 90626797 VPPKJENAAQTTMV-UHFFFAOYSA-N 260.297 0.897 0 40 CCAB CCn1cc(CN2Cc3ncn(C)c3C[C@@H]2CO)cn1 585094545 AQJWOSOMLOEIHD-GFCCVEGCSA-N 275.356 0.556 0 40 CCAB CO[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1CC(=O)N1CCCC1 585275437 DYDKFHOTSSWIGJ-STQMWFEESA-N 292.383 0.869 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2C(=O)NCC2(C)C)s1 585094151 JXOBLJXGJCYUNB-SECBINFHSA-N 288.394 0.859 0 40 CCAB CCOC[C@H]1Cc2c(ncn2C)CN1CC(=O)N(C)C 585094697 HVELHKGYHIJKJM-LLVKDONJSA-N 280.372 0.272 0 40 CCAB NC(=O)CN1CCC(NC(=O)Nc2ccncc2)CC1 45401960 YPRVPYCTXBPJEG-UHFFFAOYSA-N 277.328 0.153 0 40 CCAB COC(=O)[C@H]1[C@H]2CCCN2C(C)(C)[C@@H]1C(=O)OC 54969051 QZOLDQZLTJTYLN-UTLUCORTSA-N 255.314 0.821 0 40 CCAB C[C@@H](C(=O)O)N(C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 54070463 AHFRKCSVWPUHOA-BBBLOLIVSA-N 258.318 0.027 0 40 CCAB CCNC(=O)N1CCN(CC(=O)c2ccco2)CC1 38671207 OASPIZWYEPROFF-UHFFFAOYSA-N 265.313 0.809 0 40 CCAB CC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 5631682 LFKKJXAGOCXNEY-NSHDSACASA-N 265.265 0.483 0 40 CCAB NNc1cc2c(nn1)CCN(C(=O)c1ccccc1)C2 11679779 ALAXZYHFVBSJKZ-UHFFFAOYSA-N 269.308 0.961 0 40 CCAB in-man CN(C[C@H]1COCCO1)C1=NS(=O)(=O)c2ccccc21 1647278040 ABWMNWQNDBLBDQ-JTQLQIEISA-N 296.348 0.483 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1 18973901 PCQPVLQPJNZZTL-ZCFIWIBFSA-N 299.356 0.233 0 40 CCAB O=C(NCc1cccnc1)c1cc(N2CCOCC2)ncn1 242841500 FWGRKJVJAFLVAW-UHFFFAOYSA-N 299.334 0.638 0 40 CCAB COC(=O)C[C@@H](NC(=O)Nc1ccccc1)C(=O)OC 255188010 IGTKEQIZHMACEF-SNVBAGLBSA-N 280.280 0.913 0 40 CCAB O=C(COn1nnc2ccccc21)NCC(F)(F)F 28915652 AMWQFSTXFDVHNN-UHFFFAOYSA-N 274.202 0.538 0 40 CCAB c1cnc([C@@H]2CN(c3ncnc4[nH]cnc34)CCO2)cn1 2037844578 XUGZPFFTTSCVEY-JTQLQIEISA-N 283.295 0.721 0 40 CCAB CNC(=O)CN1CCC[C@](O)(COc2ccc(F)cc2)C1 2037905628 SJIVQUQOOWRXLA-OAHLLOKOSA-N 296.342 0.777 0 40 CCAB COc1ccc(OCC(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1 1421083 CSHBCFVNMFJDIA-SNVBAGLBSA-N 297.332 0.501 0 40 CCAB O=C(NC[C@H]1COC2(CCCC2)O1)C(=O)NC1CC1 5353422 YSYZDEKFVRMIHU-JTQLQIEISA-N 268.313 0.067 0 40 CCAB Cc1noc(C)c1CCC(=O)N1C[C@H]2C[C@H]1C(=O)O2 101452810 LMQLHPHVMZEYBS-KOLCDFICSA-N 264.281 0.750 0 40 CCAB NC(=O)c1cc([C@H]2CNCCO2)nc2ccccc12 35605782 IIHWFNYEFLEVDZ-CYBMUJFWSA-N 257.293 0.995 0 40 CCAB C[C@@H](Cc1cccs1)NC(=O)Cn1cnnn1 40074679 CDEAAJXWHYWCKP-QMMMGPOBSA-N 251.315 0.482 0 40 CCAB COc1ccc2c(c1OC)C(=O)O[C@@H]2NC(N)=O 53246 NSINBJNKCZIQPA-VIFPVBQESA-N 252.226 0.541 0 40 CCAB biogenic Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C)C 40553294 SAMMDNZCAPEGQD-UHFFFAOYSA-N 274.342 0.930 0 40 CCAB CCS(=O)(=O)C[C@@H](C)N(C)C(=O)[C@@H]1CCCO1 78677075 CBKQRFKHACJLOE-ZJUUUORDSA-N 263.359 0.447 0 40 CCAB CCOC(=O)C(=O)Cc1nc(=O)c2ccccc2n1C 1556707 PBDJTZRYKOXLGS-UHFFFAOYSA-N 274.276 0.608 0 40 CCAB Cc1ccc(CN[C@H]2CS(=O)(=O)C[C@H]2O)cc1 37487521 UILSQYPDTMFHGA-NWDGAFQWSA-N 255.339 0.243 0 40 CCAB CCNS(=O)(=O)c1cc(C(=O)O)cc(C(=O)O)c1 1760556 CXKNEFNHRUCBAY-UHFFFAOYSA-N 273.266 0.381 0 40 CCAB CNC(=O)[C@@H]1CCCCN1C(=O)c1ccc(C(=O)O)nc1 42253820 JKTSVJAWYFDIKX-NSHDSACASA-N 291.307 0.521 0 40 CCAB CC(C)OC(=O)CN1C(=O)c2ccccc2S1(=O)=O 4958926 FULJHFVTOIYTGS-UHFFFAOYSA-N 283.305 0.783 0 40 CCAB in-vitro COC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1NN 1387922 XJRMLPFKVZBSET-UHFFFAOYSA-N 294.698 0.958 0 40 CCAB Cn1cnnc1S(=O)(=O)Cc1cccc(F)c1 44947031 LRGZWWCMGSPHJJ-UHFFFAOYSA-N 255.274 0.928 0 40 CCAB Cn1ccc(NC(=O)Cc2ccc(-n3cnnn3)cc2)n1 28234502 XYWRMPOAJRRZQY-UHFFFAOYSA-N 283.295 0.577 0 40 CCAB CCCNC(=O)CN1CCC(Nc2ncccn2)CC1 29622304 PUAAVMVWFHGLTJ-UHFFFAOYSA-N 277.372 0.879 0 40 CCAB CCCN(CC(=O)O)CC(=O)N1C[C@@H](C)O[C@H](C)C1 38021820 UBCPYZKLAVHVLN-GHMZBOCLSA-N 272.345 0.419 0 40 CCAB CCNC(=S)NNC(=S)NC[C@@H]1CCCO1 5127262 ARXGRCPZANZBKZ-ZETCQYMHSA-N 262.404 0.029 0 40 CCAB CS(=O)(=O)[C@@H](NC=O)C(Cl)(Cl)Cl 65621696 KEGFUDDBIQPKCI-GSVOUGTGSA-N 254.522 0.473 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@@H]1C=C[C@H](CO)C1 95433334 SZBDMIALWBEQPI-VHSXEESVSA-N 272.326 0.507 0 40 CCAB COc1ccc(C)c2c1N(C(=O)Cn1cnnn1)CCC2 67843890 DCPBDVIMMUPIDZ-UHFFFAOYSA-N 287.323 0.970 0 40 CCAB COC(=O)CN(C)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 19877478 QQCCADSDGUEEBP-NSHDSACASA-N 294.282 0.562 0 40 CCAB Cc1ccc(C)c(OCCC(=O)OCC(=O)NC(N)=O)c1 7985467 GBKOYSYFZGEQLE-UHFFFAOYSA-N 294.307 0.810 0 40 CCAB O=C(NCCc1cn2ccccc2n1)c1ccc(=O)[nH]n1 7996995 FVQZDHCTYLDPOY-UHFFFAOYSA-N 283.291 0.390 0 40 CCAB C[C@H](NS(C)(=O)=O)c1nnnn1-c1ccccc1 71909143 JXKQIEWQXSVCCX-QMMMGPOBSA-N 267.314 0.273 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)c2csnn2)cc1 8673446 CNUIKKWERMGTLU-UHFFFAOYSA-N 284.322 0.438 0 40 CCAB CC(CO)(CO)NC(=O)[C@H]1C[C@H]1c1ccc(F)c(F)c1 97098133 SJFWERONVLIZER-UWVGGRQHSA-N 285.290 0.928 0 40 CCAB Cc1ccc([C@@H](C)C(=O)NCCS(N)(=O)=O)s1 84385544 FGKDXASQQMQMDQ-MRVPVSSYSA-N 276.383 0.565 0 40 CCAB COCc1nn(CC(=O)N(C)C2CCCCC2)c(=O)o1 89334892 QOHFFESCRMYVAW-UHFFFAOYSA-N 283.328 0.774 0 40 CCAB CO[C@@]1(C)C[C@@H](NS(=O)(=O)N(C)C)C1(C)C 74975488 MILIHSNZGOAXCP-SCZZXKLOSA-N 250.364 0.586 0 40 CCAB O=C1CCCCCCN1CC(=O)N1CCCS1(=O)=O 78442055 AOXHJYCLLBCMFU-UHFFFAOYSA-N 288.369 0.341 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCO2 218136880 QFZIYKCGKKKGOG-DCAQKATOSA-N 284.289 0.627 0 40 CCAB CC(=O)OC1=CN(C)S(=O)(=O)[C@@H]2C=CS[C@H]12 36082446 UUTGXUIZRQYJTD-RKDXNWHRSA-N 261.324 0.664 0 40 CCAB CN1CCCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1 34926446 DQYGRMHIKHASHW-NXEZZACHSA-N 254.330 0.507 0 40 CCAB CC(C)c1cc(C(=O)NCCN2CCCC2=O)n(C)n1 72398285 FIIUZZRXUNSPTK-UHFFFAOYSA-N 278.356 0.896 0 40 CCAB COc1ccc(CC(=O)N2CCO[C@H](C(=O)O)C2)cc1 43700472 WSHRMXDYZKFREP-LBPRGKRZSA-N 279.292 0.550 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)C1(CN)CN 218350893 XJEZLLKCMOVLHY-QWHCGFSZSA-N 282.409 0.799 0 40 CCAB CC(C)(CNC(=O)c1cccnc1)N1CCOCC1 45819050 NMLCBDHBNMNQLB-UHFFFAOYSA-N 263.341 0.922 0 40 CCAB NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1cscn1 72388660 ZEELUYVHWWCJPM-SECBINFHSA-N 291.336 0.942 0 40 CCAB Cc1ccc2c(c1)=C(NNc1ccc(C(=O)O)cc1)C(=O)N=2 38364824 CSJMZGMAMHNBFO-UHFFFAOYSA-N 295.298 0.578 0 40 CCAB C[C@H](NCc1cnc(N(C)C)nc1)P(=O)(O)O 218773778 BVXLDYSCOCZSTI-SSDOTTSWSA-N 260.234 0.156 0 40 CCAB NS(=O)(=O)CCCNC(=O)C[C@H]1CCc2ccccc21 79361634 OPWUHSGHCUMIQK-GFCCVEGCSA-N 296.392 0.901 0 40 CCAB C[C@@H](Cn1nnc2ccccc21)NC(=O)c1ccc(=O)[nH]c1 72324181 LSJHLTXMPVIJKR-JTQLQIEISA-N 297.318 0.938 0 40 CCAB COc1ncccc1C(=O)NCCn1cnc(C)cc1=O 85555936 AXRUWXKFIXDNIJ-UHFFFAOYSA-N 288.307 0.385 0 40 CCAB Cc1nn(C)c(C)c1C(=O)NCCSc1ncn[nH]1 225884128 JFOVVXWRMJAHJN-UHFFFAOYSA-N 280.357 0.677 0 40 CCAB CCC[C@@H](C)NC(=O)CN(C)S(=O)(=O)N(C)C 225963279 KSSCOFDFBJPXQT-SECBINFHSA-N 265.379 0.029 0 40 CCAB O=C(Cn1ncccc1=O)Nc1ccc2c(c1)COC2=O 96191732 DXIJLWVFSVEPMZ-UHFFFAOYSA-N 285.259 0.552 0 40 CCAB Cc1ccc(NCCCNC(=O)[C@@H]2CCC(=O)N2)nc1 96461202 GWXWUPWLXIHFLL-NSHDSACASA-N 276.340 0.587 0 40 CCAB OCCN1CCO[C@@H]2[C@@H](Cn3ccnc3)CC[C@H]21 96250347 PHGYABWWMIDBIO-JHJVBQTASA-N 251.330 0.355 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC3(CO[C@H]3C(=O)O)C2)cc1 91691351 WPOQGJLNKLKXKZ-NSHDSACASA-N 297.332 0.469 0 40 CCAB COC[C@@H]1CN(C[C@@H]2CCOC2)Cc2ccnn2C1 96188919 OSTVAZKKONMAIS-QWHCGFSZSA-N 265.357 0.998 0 40 CCAB Cc1nn(C)c(C)c1OCC(=O)NC[C@@H](O)c1ccco1 96467397 WUPOZBQTIMBVLK-LLVKDONJSA-N 293.323 0.859 0 40 CCAB O=C(C[C@@H]1CNCc2ccnn21)NCc1ccccn1 247846257 HFGMBKGKRVOIGB-CYBMUJFWSA-N 271.324 0.629 0 40 CCAB COCCC(=O)N1Cc2ccnn2[C@H](CN(C)C)C1 248119135 MPTMUZCHMPGOPL-GFCCVEGCSA-N 266.345 0.365 0 40 CCAB O=C(NCc1ccco1)c1cc(N2CCOCC2)ncn1 243423038 MUSVSCSTPCLHSR-UHFFFAOYSA-N 288.307 0.836 0 40 CCAB CNc1nccnc1C[C@H]1CCCN(C(=O)CCN)C1 257279912 OIRFCXQENZAODC-LLVKDONJSA-N 277.372 0.648 0 40 CCAB Cc1ccc(-c2nnc(S)n2-n2cnnn2)cc1 257173316 JQYWQFXXCUKPPZ-UHFFFAOYSA-N 259.298 0.840 0 40 CCAB CN(C(=O)Cn1cnc2ccccc21)[C@@H]1CC[C@@H](O)[C@@H]1O 257257935 KRRUPEWOJREZSW-UMVBOHGHSA-N 289.335 0.379 0 40 CCAB CCCc1cc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)no1 257339283 ZBBCBKJKVQUQAF-SNVBAGLBSA-N 294.355 0.116 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2ccc(OC)nc2)CCO1 257286925 PNRHCTGCUSRQMK-AWEZNQCLSA-N 293.323 0.067 0 40 CCAB CCc1nc(-c2cncnc2[C@H]2CNCCO2)no1 257263810 LROHFNDNINKPOC-SECBINFHSA-N 261.285 0.750 0 40 CCAB CC(=O)NCc1ccnc([C@H]2CCCN2S(C)(=O)=O)n1 257215166 CPALHMIPQAHQPF-LLVKDONJSA-N 298.368 0.209 0 40 CCAB CO[C@]1(COc2cccc(C)c2)CCN(C(=O)CN)C1 585273154 ATLFFIJQIVBODI-OAHLLOKOSA-N 278.352 0.950 0 40 CCAB CCc1nc(C)c(CN2C[C@H](CC(N)=O)[C@@H](OC)C2)[nH]1 585277467 MAOMNOZBUKZLOX-JQWIXIFHSA-N 280.372 0.603 0 40 CCAB O=C(O)CCN1CCN(C(=O)c2cccs2)CC1 35122535 KEMIHOLMOYIELK-UHFFFAOYSA-N 268.338 0.981 0 40 CCAB O=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CCc2ccc(O)cc2C1 48575558 NZMOZZPFZIORLS-RYUDHWBXSA-N 262.265 0.942 0 40 CCAB COC(=O)[C@@H](O)C1CCN(Cc2cc(C)on2)CC1 95432407 QGBYZGZQPWBYAR-LBPRGKRZSA-N 268.313 0.729 0 40 CCAB COCCCOCCN(C)C(=O)c1nccn2ccnc12 91154071 WISCXQBOGRIWSI-UHFFFAOYSA-N 292.339 0.854 0 40 CCAB Cc1nccc(O[C@@H]2CCCN(S(C)(=O)=O)C2)n1 575604766 FEICYBYCBVPYMA-SNVBAGLBSA-N 271.342 0.588 0 40 CCAB CC(C)=CC(=O)OCc1nc(N)nc(N(C)C)n1 12513456 QEDVBLXHMUTJGR-UHFFFAOYSA-N 251.290 0.529 0 40 CCAB NC(=O)CN1CCC(NC(=O)c2cccc(F)c2)CC1 12772812 USARQNRJALYRQL-UHFFFAOYSA-N 279.315 0.505 0 40 CCAB COCC(=O)Nc1ccc(N2C(=O)[C@H](C)NC2=S)cc1 12986541 QHFAFJBVFSIEBH-QMMMGPOBSA-N 293.348 0.881 0 40 CCAB O=C(/C=C\c1ccccc1Cl)NC[C@H](O)CO 16980302 NCXSZZDMNXWCGL-OMMCCPJFSA-N 255.701 0.823 0 40 CCAB CC(=O)Nc1nc(CSc2nnnn2C)cs1 10218670 LZVPRBRUVCLQRS-UHFFFAOYSA-N 270.343 0.917 0 40 CCAB CNC(=O)NC(=O)CNc1cc(S(C)(=O)=O)ccc1C 11036979 KBBFERMEMHHOJT-UHFFFAOYSA-N 299.352 0.266 0 40 CCAB CSc1nccc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889070789 XGAGXPBTYRHPLI-SNVBAGLBSA-N 294.380 0.682 0 40 CCAB CCCCn1c(=O)n(C)c(=O)c2cc(C(=O)O)cnc21 12810233 VNFQESPZCSKPKO-UHFFFAOYSA-N 277.280 0.594 0 40 CCAB Nn1c(SCC(=O)Nc2cccc(F)c2)nncc1=O 4338075 GKVOIUWMBZTBTK-UHFFFAOYSA-N 295.299 0.222 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)C3CC3)C[C@@H]2O1 2055718078 FRZIXMAOJLCKAM-AXFHLTTASA-N 252.314 0.148 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@@H]1C[C@H](O)[C@@H]2OC[C@@H]1O2 100230654 ZZHVKCJVSZPUAH-YAMSLAJTSA-N 275.260 0.157 0 40 CCAB CCNC(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O 585147796 WGDCJHVVVFWHIY-UHFFFAOYSA-N 295.364 0.856 0 40 CCAB O=C(c1ccncc1F)N1CC(Nc2ncccn2)C1 253473195 SNXRNEMTNJLMOX-UHFFFAOYSA-N 273.271 0.947 0 40 CCAB NC(=O)C[C@@H](N)C(=O)NCCc1cccc(Cl)c1 40832675 YGCMFXWWELOTAO-SNVBAGLBSA-N 269.732 0.201 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC2)cc1 32721243 YFYCWZJCUKONQW-UHFFFAOYSA-N 282.365 0.848 0 40 CCAB Cc1cccc(N)c1C(=O)N1CCC(C(N)=O)CC1 22210418 HHFHBPQIOGHQJR-UHFFFAOYSA-N 261.325 0.915 0 40 CCAB COc1ccccc1-n1nnnc1SCC(N)=O 422547 HVBOVUZMEXXSQV-UHFFFAOYSA-N 265.298 0.248 0 40 CCAB C[C@@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccn(C)n1 77758831 VOIHUIWOVPVHQS-RKDXNWHRSA-N 250.302 0.663 0 40 CCAB CCOC(=O)n1c2ccccc2c(=O)n1CCO 1608421 ZOOYXHWORFNGSS-UHFFFAOYSA-N 250.254 0.800 0 40 CCAB Cc1ccc([C@@H](C)NC(=O)CSCC(N)=O)o1 42389290 ARZGDXMGKODLQQ-MRVPVSSYSA-N 256.327 0.984 0 40 CCAB C[C@@H](CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O 54309404 XHENWDTXRNFUFA-QMMMGPOBSA-N 285.321 0.541 0 40 CCAB C[C@H](NC(=O)c1ccc(Br)cn1)C(N)=O 61873230 FXISJFKOMTXPGB-YFKPBYRVSA-N 272.102 0.448 0 40 CCAB C[C@H]1C[C@@H](N2CCN(c3nccs3)CC2)C(=O)O1 43610703 IHUOQWOCNAQQIW-VHSXEESVSA-N 267.354 0.969 0 40 CCAB COCCN1C[C@@H](N2CCN(C(C)=O)CC2)[C@H](C)C1 107354848 MSQOQGLPKDXZQD-TZMCWYRMSA-N 269.389 0.117 0 40 CCAB COc1ccccc1N1CCN(CC(=O)NC(N)=O)CC1 12543107 STNWBYBJTHDOIN-UHFFFAOYSA-N 292.339 0.012 0 40 CCAB COC(=O)[C@@H](NC(=O)Cc1c(C)nn(C)c1C)C(C)C 35175852 CRENJJSCSMCEGJ-ZDUSSCGKSA-N 281.356 0.893 0 40 CCAB N=c1c2ccccc2[nH]c(=O)n1CCN1CCOCC1 9576503 NFWDNMDPIFYMGB-UHFFFAOYSA-N 274.324 0.141 0 40 CCAB O=C(CCn1nc2ccccn2c1=O)Nc1cnccn1 97146322 JJEGZEHHFUBAQE-UHFFFAOYSA-N 284.279 0.315 0 40 CCAB Cn1ncnc1NC(=O)N[C@H]1CCO[C@@H](C2CC2)C1 97142560 LXWFMOJLHQFEDR-VHSXEESVSA-N 265.317 0.894 0 40 CCAB CCC[C@H]1NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 12600751 QNSOUMFFGMDQMM-ZCFIWIBFSA-N 281.234 0.385 0 40 CCAB CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC 2433893 OHDQXYQTZFDHQZ-UHFFFAOYSA-N 279.344 0.666 0 40 CCAB O=C1CN(NC(=O)c2cc(-c3ccccc3)[nH]n2)C(=O)N1 29019305 OQKORAJQGPZYRE-UHFFFAOYSA-N 285.263 0.273 0 40 CCAB CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1 48355663 WKPQWUDBBAVSSF-JTQLQIEISA-N 283.349 0.999 0 40 CCAB COCCOCC(=O)N1CCO[C@H]2CCCC[C@H]21 46487003 BHLKQYSUFCZYCA-NEPJUHHUSA-N 257.330 0.819 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1ccccc1O 2632380 JIKMGDWDTUACOM-UHFFFAOYSA-N 265.265 0.408 0 40 CCAB Cc1ccc(CN(C)C(=O)CN2CCN(CCO)CC2)o1 48581604 MXKLKHFOYPEGEN-UHFFFAOYSA-N 295.383 0.156 0 40 CCAB CN(C[C@H](O)C1CC1)C(=O)[C@H]1CCCN(C(=O)C2CC2)C1 87556821 QYLPDRCVOJDGFF-KBPBESRZSA-N 294.395 0.864 0 40 CCAB CCOC(=O)[C@H](C)OC(=O)c1c(C)cc[nH]c1=O 97374853 JFAYGKPYNIKUNK-QMMMGPOBSA-N 253.254 0.792 0 40 CCAB Cc1ccccc1-n1cnnc1SCC(=O)NC(N)=O 4510177 BKKUJNVGLIHLME-UHFFFAOYSA-N 291.336 0.863 0 40 CCAB Cc1nc2n(n1)C[C@H](N[C@@H]1C[C@H](C)OC1=O)CC2 70021054 FGJQJQHHVRVXSQ-FXBDTBDDSA-N 250.302 0.195 0 40 CCAB Cn1cc(NC(=O)NC2CCOCC2)ccc1=O 95955730 AWQUYUQCSRUAGR-UHFFFAOYSA-N 251.286 0.686 0 40 CCAB CCN1C(=O)C(=O)N(CC(=O)NC(C)(C)CC)C1=O 27370589 XOCBQCNGNUYJKA-UHFFFAOYSA-N 269.301 0.102 0 40 CCAB CN(CCOC[C@H]1CCCO1)Cc1nnc2n1CCC2 75106316 IZZJJZVBNUQPSL-GFCCVEGCSA-N 280.372 0.852 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=N)N)C[C@H]2C1 1888940421 LRTVXPLELBXLNS-IUCAKERBSA-N 254.334 0.679 0 40 CCAB CCn1ncc(CN2C[C@H](C(=O)O)CC2=O)c1C 34925076 KPUGDWQKZJUPAL-SECBINFHSA-N 251.286 0.645 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C1(CO)CO 218354359 ZZFZFVLYVJDSGY-QWRGUYRKSA-N 290.768 0.821 0 40 CCAB O=C(NCc1ccccn1)c1cnn2c1OCCC2 77889087 MTOYSIOIHAYXME-UHFFFAOYSA-N 258.281 0.991 0 40 CCAB NC[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218000632 NNNWHVTWPHHPIU-NXEZZACHSA-N 260.746 0.542 0 40 CCAB CNC(=O)c1cccc([C@H]2CN(CCOC)CCN2C)c1 72366635 CKVUTUUNVCTTKI-OAHLLOKOSA-N 291.395 0.981 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CO 218545004 HRSUERBBNBWIPD-WOPDTQHZSA-N 273.329 0.416 0 40 CCAB COC(=O)c1ccc2c(=O)n(N)c(S)nc2c1 71289289 DZZZAVUOZUOKPJ-UHFFFAOYSA-N 251.267 0.186 0 40 CCAB COCCNC(=O)[C@@H]1CCCN(c2cccnn2)C1 72381151 SYDQUKQTDDISMF-LLVKDONJSA-N 264.329 0.456 0 40 CCAB O=C(CCn1cncn1)Nc1ccc(-n2cncn2)nc1 32769352 ZLLAUYMNVYIPKV-UHFFFAOYSA-N 284.283 0.283 0 40 CCAB CCCC[C@@H](CN)NS(=O)(=O)N1CCCCC1 130462369 CSYWXPDDWOSBFW-NSHDSACASA-N 263.407 0.824 0 40 CCAB COCCc1nsc(N2CCC[C@@H]2C(=O)NC2CC2)n1 97104399 PHZNLGIMASEKAR-SNVBAGLBSA-N 296.396 0.974 0 40 CCAB CCc1nnsc1C(=O)N[C@@H]1CCc2nnc(C)n2C1 97199199 DHPLRKWJWAOVGV-MRVPVSSYSA-N 292.368 0.745 0 40 CCAB COc1ccc([C@H](N)c2n[nH]c(CO)n2)cc1OC 95533912 FJRJRYDKTLRGGC-NSHDSACASA-N 264.285 0.362 0 40 CCAB C[C@@H]1CC[C@H](C(=O)NCCc2nnc3n2CCCC3)O1 97101045 LHZMGFZVPAWWOZ-GHMZBOCLSA-N 278.356 0.841 0 40 CCAB NCCc1nc(CS(=O)(=O)c2ccccc2)no1 95095758 BYALZGYDLBQBCV-UHFFFAOYSA-N 267.310 0.545 0 40 CCAB C[C@H](CN1CCN(c2ccccn2)CC1)NS(C)(=O)=O 96410386 SDLUEWGBMFEHEX-GFCCVEGCSA-N 298.412 0.141 0 40 CCAB CS(=O)(=O)N1CCC2(CC1)C(=O)Nc1ccccc12 96052487 VBLUNWMCPWJXFE-UHFFFAOYSA-N 280.349 0.932 0 40 CCAB COc1cc(N2CC[C@@H]3[C@@H]2CCN3S(C)(=O)=O)ncn1 96205729 GQDXXUJBRJVVHY-VHSXEESVSA-N 298.368 0.098 0 40 CCAB c1ncn2c1CNC[C@H]2COCC1CCOCC1 247909334 XYPCNWVFPDWPEV-ZDUSSCGKSA-N 251.330 0.971 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(CO)C(=O)O 242463972 DRAIUXQFGIFPKE-FOGDFJRCSA-N 288.296 0.399 0 40 CCAB O[C@@H](CN1CCC[C@@H](Cn2ccnn2)C1)Cn1cccn1 246671482 LKDMELGJTIMOQM-KGLIPLIRSA-N 290.371 0.248 0 40 CCAB CN1CCN(Cc2ccncc2)[C@@H](C(=O)N(C)C)C1 248017527 QMPNGAZIHAWSKC-CYBMUJFWSA-N 262.357 0.286 0 40 CCAB Cc1cn(C)c([C@@H]2CCN(C(=O)CN3CCCC3=O)C2)n1 257252739 JVZDSQVUNRDWPO-GFCCVEGCSA-N 290.367 0.667 0 40 CCAB CN(C)[C@@H]1CN(C(=O)COc2ccccc2)C[C@H]1O 257320265 VVZFAZTZWCHADB-CHWSQXEVSA-N 264.325 0.199 0 40 CCAB CNC(=O)[C@H]1CN(C(C)=O)CCN1Cc1ccccc1 257305188 SOTSKGFDAASGAS-CQSZACIVSA-N 275.352 0.465 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257246495 IUIJRCZZNMKRAN-ZFWWWQNUSA-N 293.367 0.711 0 40 CCAB O=C(Nc1cnccn1)c1ccc(-n2cncn2)nn1 96097898 BUXUXEYFJTYOSM-UHFFFAOYSA-N 268.240 0.100 0 40 CCAB O[C@H](CNCc1ccccc1)CN1CCOCC1 26897851 LXLAHOKRZPJHSM-CQSZACIVSA-N 250.342 0.469 0 40 CCAB NS(=O)(=O)N(Cc1cccnc1)Cc1ccco1 65458028 CLESMUMYOFZPBK-UHFFFAOYSA-N 267.310 0.880 0 40 CCAB COCc1cn([C@@H]2CCN(C(=O)[C@H]3CCCO3)C2)nn1 1565521830 BJTQYWRKQREWPR-VXGBXAGGSA-N 280.328 0.377 0 40 CCAB C[C@@H]1CN(c2cc(N3CCC[C@H]3CO)ncn2)CCO1 106905840 VQMOHCHDMLDJKJ-NEPJUHHUSA-N 278.356 0.663 0 40 CCAB CCCc1ncc(C(=O)NC[C@@H](C)S(N)(=O)=O)s1 95454118 UPLLHYWFPPCTHH-SSDOTTSWSA-N 291.398 0.502 0 40 CCAB NC(=O)c1ccc(=O)n(Cc2cnn(-c3ccccc3)c2)n1 79021235 LVROMYXRZAKXBI-UHFFFAOYSA-N 295.302 0.576 0 40 CCAB CCOc1ccc(C(=O)NCCCS(N)(=O)=O)cc1 40382730 YGYGIMKSPDWULA-UHFFFAOYSA-N 286.353 0.494 0 40 CCAB CCN1CCN(C[C@@H](O)COC2CCCC2)CC1 22917962 KKXMVFDQPHMAIG-CYBMUJFWSA-N 256.390 0.944 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1nccs1 12175457 OAEKVIRRDOZMIG-NTSWFWBYSA-N 275.380 0.003 0 40 CCAB CCOC(=O)C(=O)Cc1nc2ccccc2[nH]c1=O 17060326 WEIUKTOQZMJDMX-UHFFFAOYSA-N 260.249 0.598 0 40 CCAB Nc1nonc1C(=O)N1CCN(Cc2cccnc2)CC1 19339191 GXHFYPHMGDTYGH-UHFFFAOYSA-N 288.311 0.005 0 40 CCAB Cn1c(=O)c2[nH]c(Cc3ccsc3)nc2n(C)c1=O 8616128 XOJPCMYMXXGHHJ-UHFFFAOYSA-N 276.321 0.613 0 40 CCAB CCOC(=O)CNC(=O)N1CCN(C2CCCC2)CC1 13328927 KGLOBJCBXZPJAG-UHFFFAOYSA-N 283.372 0.819 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC[C@@H](c2ccn[nH]2)C1 37840713 AHQKFBKPHMLDDE-SECBINFHSA-N 281.341 0.701 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)CC1(O)CCC1)CC2 1565552141 PHLDOHMMXZRKBY-NSHDSACASA-N 296.367 0.188 0 40 CCAB CN1CC[C@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@@H]21 1565544535 KKYXZESWMBPGBB-GWCFXTLKSA-N 263.316 0.926 0 40 CCAB COCCCN[C@@H](CC(=O)Nc1cccnc1)C(=O)O 4330000 QZGLOFRHNVIUQU-NSHDSACASA-N 281.312 0.490 0 40 CCAB Cn1c(N2CCC[C@H]2C(N)=O)nc2ccccc2c1=O 2298049589 MGCVBXANJQAZRS-NSHDSACASA-N 272.308 0.388 0 40 CCAB CN1C(=O)c2ccc(NC(=O)c3cnccn3)cc2C1=O 24020422 XZVXZNIFBKIAAK-UHFFFAOYSA-N 282.259 0.955 0 40 CCAB CN1CCc2nc3sc(C(N)=O)c(N)c3cc2C1 20026620 KVGDNMYRQWQILB-UHFFFAOYSA-N 262.338 0.965 0 40 CCAB COc1cnc(N2CCN(C)CC2)nc1-c1ccnn1C 19227232 DTDIAMMWIOPKRX-UHFFFAOYSA-N 288.355 0.638 0 40 CCAB CCC[C@@H](NC(=O)c1cc(C)on1)c1nnn[nH]1 89949660 NNPGLLRGWYOBME-SSDOTTSWSA-N 250.262 0.767 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)N[C@H](C)Cn1ccnc1 89904418 LGBWVQMYHBBHEC-QWHCGFSZSA-N 295.387 0.292 0 40 CCAB O=C(O)CCCNS(=O)(=O)c1cccc2nonc12 2928297 FNWGIPIXMZJVCQ-UHFFFAOYSA-N 285.281 0.366 0 40 CCAB CC(=O)NCCNC(=O)c1[nH]c2c(c1C)C(=O)CCC2 22757556 VRTWRXOJDGBSBY-UHFFFAOYSA-N 277.324 0.708 0 40 CCAB NC(=O)Cn1cnc2ccc(Br)cc2c1=O 6112178 COSYOYOOASYKGY-UHFFFAOYSA-N 282.097 0.644 0 40 CCAB O=C(O)C12[C@H]3C4[C@H]1[C@@H]1[C@H]2[C@H]3C1(Br)C41OCCO1 104067982 ZGOHSJGPNWPPHD-OGSWBUCLSA-N 299.120 0.699 0 40 CCAB COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(S)nc2c1 100453177 WTJCSDSWLFOSNS-SSDOTTSWSA-N 294.332 0.853 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2cc(C)oc2C)CC1 25232255 LISXXYIGOBXGRB-UHFFFAOYSA-N 293.367 0.837 0 40 CCAB O=C(CN[C@@H]1CCc2ncnn2C1)N1CCc2ccccc21 75603360 NWCAGIIAPFRDJX-CYBMUJFWSA-N 297.362 0.772 0 40 CCAB CCC(=O)NC(=S)Nc1nnn(CC(C)C)n1 9140125 JWNIERDPXLBANW-UHFFFAOYSA-N 256.335 0.552 0 40 CCAB C[C@H](C(=O)NC[C@H]1COc2ccccc2C1)S(C)(=O)=O 48173728 UEROTNOSBZKSKF-MNOVXSKESA-N 297.376 0.787 0 40 CCAB CC[C@@H]1CN(C(=O)c2ccon2)CCN1C[C@H](C)O 107506487 VGQCIKVDEUPKRI-WDEREUQCSA-N 267.329 0.592 0 40 CCAB COC[C@H](O)CN1CC[C@H](N(C)Cc2ncc(C)o2)C1 108087716 WIWRIQWQDCHJAS-QWHCGFSZSA-N 283.372 0.496 0 40 CCAB C[C@H](CN1CCOCC1)OC(=O)[C@@H]1C[C@H]2CC[C@H]1O2 108174108 KRQCUKCDZRDLEY-FDYHWXHSSA-N 269.341 0.818 0 40 CCAB Nn1cnnc1SCC(=O)NCc1ccccc1 1807375 HKTJJWAQAGVEMC-UHFFFAOYSA-N 263.326 0.400 0 40 CCAB O=C(Cn1nc2c3ccccc3ncn2c1=O)N1CCCC1 57467171 SFSHDOSZDQMMTI-UHFFFAOYSA-N 297.318 0.667 0 40 CCAB Cc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)o1 44907067 HEUNMWUUJDYDLO-UHFFFAOYSA-N 265.313 0.268 0 40 CCAB CCOC(=O)CN1[C@H]2CC(O)C[C@H]1CC(C(=O)OCC)C2 100045028 WCDRGGYHUBTALP-QZQSVVMZSA-N 299.367 0.717 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C)C2)CC1 58658556 GKNVJBCHGRFNRJ-LLVKDONJSA-N 289.401 0.127 0 40 CCAB CCCNC(=O)COC(=O)CCNc1ncccn1 58916988 NHXVKEVIHNJIFK-UHFFFAOYSA-N 266.301 0.348 0 40 CCAB COc1cccc(CN(C)CCC(=O)NC(N)=O)c1OC 11222754 NEOFUMWSWDCSEO-UHFFFAOYSA-N 295.339 0.721 0 40 CCAB O=C(O)C1=C[C@@H](c2cccc(O)c2)n2ncnc2N1 11729654 ARPOJGUBHNLBBF-JTQLQIEISA-N 258.237 0.967 0 40 CCAB Cc1noc(CCCC(=O)N2CCN(C)CC2)n1 46736913 LNTKXENTVJOYTG-UHFFFAOYSA-N 252.318 0.475 0 40 CCAB c1cc2nnnn2nc1N1CCN(C2CCCC2)CC1 12919505 MFYSBQWZJBQQLG-UHFFFAOYSA-N 273.344 0.584 0 40 CCAB COc1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1 4292240 XQJMKMZXGYPFAF-UHFFFAOYSA-N 292.320 0.904 0 40 CCAB NC(=O)COc1cc(OCC(N)=O)c(Cl)cc1Cl 7860386 CZUKHHORGAWIFT-UHFFFAOYSA-N 293.106 0.722 0 40 CCAB CC(=O)NC[C@@H]1CN(C(=O)Nc2cccnc2)CCO1 95960195 WSNLWRSGSGAJIQ-GFCCVEGCSA-N 278.312 0.450 0 40 CCAB O=C1CC[C@@H](NC(=O)c2cc(F)ccc2F)C(=O)N1 82271076 XHSXHAWXLNRSBF-SECBINFHSA-N 268.219 0.500 0 40 CCAB O=S1(=O)CC[C@H](NS(=O)(=O)CC2CCCCC2)C1 72074156 SRPLXPOSFDLGBT-NSHDSACASA-N 295.426 0.673 0 40 CCAB Nc1c2c(nn1CC(=O)NC[C@@H]1CCCO1)CSC2 26421997 BSQOUGIOKSBADT-QMMMGPOBSA-N 282.369 0.507 0 40 CCAB O=C(Nc1cccc2[nH]ccc12)C(=O)N1CCOCC1 36366843 IDMKWRGYNWGSFS-UHFFFAOYSA-N 273.292 0.965 0 40 CCAB Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCOCC2)o1 72239852 JQQZHYYJIYMXDO-ZDUSSCGKSA-N 292.335 0.938 0 40 CCAB O=C(CN1CCCNCC1)Nc1ccc2c(c1)OCO2 37399972 QGIWAHIHCGFITG-UHFFFAOYSA-N 277.324 0.649 0 40 CCAB CC(C)NC(=O)Cn1nnc(-c2ccc(N)cc2)n1 72389741 ITFHCKZAOOTLHJ-UHFFFAOYSA-N 260.301 0.447 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCO2 218136789 QFZIYKCGKKKGOG-HBNTYKKESA-N 284.289 0.627 0 40 CCAB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218539915 JCGXZSDWZYIQHX-OBJOEFQTSA-N 297.376 0.789 0 40 CCAB CCCCn1c(NC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C 36693351 CMTKBPNDQNCPRJ-MRVPVSSYSA-N 295.343 0.016 0 40 CCAB CC(=O)N1CCN(C(=O)Cc2ccccc2C(=O)O)CC1 72400875 RUTVSADKXBCAGT-UHFFFAOYSA-N 290.319 0.618 0 40 CCAB O[C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 72397376 XOFPTOIYRRFOQY-ZDUSSCGKSA-N 278.356 0.270 0 40 CCAB COCCNC(=O)CN1CCN(c2ccccc2F)C1=O 49381030 LWNGRPMFMPZMMY-UHFFFAOYSA-N 295.314 0.830 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1 45796047 ZTJWQXCAWXBCRJ-SECBINFHSA-N 256.327 0.417 0 40 CCAB CC(=O)N1CCN(CC2CC2)C[C@@]2(CC(=O)N(C)C2)C1 96036045 YCXCLTQHIHDXAR-HNNXBMFYSA-N 279.384 0.409 0 40 CCAB CN1C[C@@H](CN2CCN(c3ccccn3)CC2)CC1=O 618256503 SQRAIBVJHOUBOU-ZDUSSCGKSA-N 274.368 0.682 0 40 CCAB COCCN1CCC2(C1)CN(C(=O)[C@H]1CCOC1)C2 96202483 XWMOUUXCVWNGJH-LBPRGKRZSA-N 268.357 0.204 0 40 CCAB CN(C)c1ncnc2c1CCN(C[C@@H]1CCOC1)CC2 96187686 FXLWSXMMFZJKDP-LBPRGKRZSA-N 276.384 0.980 0 40 CCAB CCCC[C@@H](CN)NS(=O)(=O)c1cn(C)cn1 95413788 GQDZWLMZJHBHIB-VIFPVBQESA-N 260.363 0.216 0 40 CCAB O=C(CN1CCC[C@@H](CCO)C1)NCc1cccnc1 96424268 INDDJGWMLMOVHL-ZDUSSCGKSA-N 277.368 0.792 0 40 CCAB CS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1ccncc1 96055697 JNDIJBVUXHIXDU-NWDGAFQWSA-N 295.364 0.216 0 40 CCAB Cc1ocnc1C(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257202233 AKZYBLTZVANETG-GWCFXTLKSA-N 266.297 0.739 0 40 CCAB CO[C@@H]1[C@H](C)[C@H](NCCS(=O)(=O)N(C)C)C12CCC2 575222701 PGFUWLDRHORZER-GRYCIOLGSA-N 290.429 0.671 0 40 CCAB CO[C@H]1CCOC2(C1)CN(C(=O)[C@H]1CCOC1)C2 575405484 STNUZAIEUCUMPI-QWRGUYRKSA-N 255.314 0.429 0 40 CCAB CC(C)CN(C(=O)c1ccco1)[C@@H]1COC[C@@H](O)[C@H]1O 585285544 FDTXHEJPQRLLFN-WZRBSPASSA-N 283.324 0.498 0 40 CCAB Cc1cc(C(=O)NC(C)(C)C(N)=O)nn1C(C)(C)C 57051389 XAHHWWXNIPVLKP-UHFFFAOYSA-N 266.345 0.940 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)cc1 85468946 OTSFWMIAKGBISC-MBNYWOFBSA-N 279.336 0.622 0 40 CCAB CC1(C)CC(=O)c2cc([C@@H]3OC[C@@H](O)[C@@H]3O)[nH]c2C1 5462503 NCTHVEJTPJTEPK-AGIUHOORSA-N 265.309 0.963 0 40 CCAB CNC(=O)[C@]1(C)CCCN1C(=O)c1ccc(OC)nc1 19746001 NGACUDQKZNDOAG-AWEZNQCLSA-N 277.324 0.831 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CCC[C@@](O)(c3cccnc3)[C@H]2C1 247563941 ZRYJHHLUUUBABR-FPMFFAJLSA-N 296.392 0.961 0 40 CCAB O=C1NCCC[C@@H]1N1CC(Cn2cc(Cl)cn2)C1 1848735865 PABXPNJWDNIZEM-NSHDSACASA-N 268.748 0.747 0 40 CCAB CCN1CC[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 1565545553 JYXGKJYOTSEINK-KVSVUVNWSA-N 278.352 0.206 0 40 CCAB CCS(=O)(=O)NCCn1nc(-c2ccco2)ccc1=O 8954677 ATBVWZFZYKRUAC-UHFFFAOYSA-N 297.336 0.443 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nccs2)C1 13790371 KORBBFBFTOFFHN-MRVPVSSYSA-N 289.382 0.753 0 40 CCAB COCC(=O)N1CCO[C@H]2CC[C@H]1[C@@H]2OCC1CC1 2055745955 VJBPJAWVRLIVHC-OBJOEFQTSA-N 269.341 0.818 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2CCCCCC2)CCO1 40488055 PFXBSJZBRITHLR-NSHDSACASA-N 262.375 0.828 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(CNC(N)=O)cc1 40465437 DFJAEIWFWIMKSL-SECBINFHSA-N 292.339 0.109 0 40 CCAB CS(=O)(=O)N1CCN(Cn2cnc3ccccc32)CC1 40477457 VXOSDZDBZYODFH-UHFFFAOYSA-N 294.380 0.571 0 40 CCAB C[C@@H](CNC(=O)Nc1cccnc1)N1CCOCC1 40511840 KUSSUXISSOTFCA-NSHDSACASA-N 264.329 0.924 0 40 CCAB O=C(NCCn1nc2ccccn2c1=O)c1ccco1 40556334 ZARBYLONHVYQFL-UHFFFAOYSA-N 272.264 0.519 0 40 CCAB Cn1ncc2c(NCCN3CCOCC3)ncnc21 20661880 WZDIPIQFPCHLFU-UHFFFAOYSA-N 262.317 0.107 0 40 CCAB CCNc1nc(Cl)nc(Oc2ccc(=O)n(C)n2)n1 552502 WINCZWWDRMBNLW-UHFFFAOYSA-N 282.691 0.843 0 40 CCAB Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(C)c1=O 487740 UKMQTJFZUOZSRV-UHFFFAOYSA-N 295.302 0.880 0 40 CCAB biogenic Cc1cccc(CNC(=O)CSCC(N)=O)c1 42464051 MHMUWEIGEIWBEZ-UHFFFAOYSA-N 252.339 0.830 0 40 CCAB O=C(N[C@@]1(C(=O)O)CCSC1)[C@@H]1CCCOC1 54768649 SXJOBXBZROSFJL-KCJUWKMLSA-N 259.327 0.490 0 40 CCAB Cc1nn(C)c(C)c1CNC[C@H]1CN(C)CCO1 105471581 VYXBHMRKXLYQIR-LBPRGKRZSA-N 252.362 0.457 0 40 CCAB COC(=O)C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC1=O 100031793 JOZPQWCUQZLFBU-QMMMGPOBSA-N 285.296 0.555 0 40 CCAB O=C(O)[C@H]1c2ccccc2CCN1C(=O)[C@H]1COCCO1 43593815 XYIXPOWNIYTZNW-CHWSQXEVSA-N 291.303 0.612 0 40 CCAB CCOC(=O)C1=C(CNC(C)(C)CC)NC(=O)NC1 25785536 SNZUHYVPKWILEM-UHFFFAOYSA-N 269.345 0.895 0 40 CCAB CC(=O)OC1(OC(C)=O)[C@@H]2[C@H]3C(=O)[C@@H]4[C@H]5[C@@H]3C[C@@H]2[C@H]5[C@@H]41 104017783 ITQKYDIBXXYCQW-HGYZFJEQSA-N 276.288 0.766 0 40 CCAB Cc1nn2c(nc1=O)-c1ccccc1N[C@H]2C(=O)O 58268733 LBBNAYIRMQYQLO-SNVBAGLBSA-N 258.237 0.622 0 40 CCAB NC(=O)C1CCN(Cc2cc(=O)n3ccsc3n2)CC1 3303741 GTUXBAVIRXZPSE-UHFFFAOYSA-N 292.364 0.453 0 40 CCAB CCn1cc(Cl)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1 28222650 MIKCZCHAPNHBKT-SSDOTTSWSA-N 291.760 0.473 0 40 CCAB CCOC(=O)CN(CCOC)C(=O)[C@H](C)n1cccn1 60724461 CNKIGVMWRYUDKD-NSHDSACASA-N 283.328 0.482 0 40 CCAB COc1ccccc1CCn1c(N)cc(=O)[nH]c1=O 5322196 XATMPSYLRQZLES-UHFFFAOYSA-N 261.281 0.370 0 40 CCAB NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 14182491 CQZDOSTZTSXYSH-UHFFFAOYSA-N 268.338 0.960 0 40 CCAB COCCCNC(=O)C(=O)NCc1ccccc1 4616143 OETWAWJFEGNVMZ-UHFFFAOYSA-N 250.298 0.456 0 40 CCAB C[C@@H](C(=O)N1CCC[C@@H]1Cn1cccn1)n1cncn1 71866408 HWRNIFXETVGNLK-NWDGAFQWSA-N 274.328 0.727 0 40 CCAB COC[C@H](C)S(=O)(=O)NCC(=O)NC1CCCCC1 69700988 PTEXDOCTXUSPLQ-JTQLQIEISA-N 292.401 0.390 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC1 69924084 TXZOBCHTOHQYOD-LLVKDONJSA-N 294.399 0.846 0 40 CCAB CCc1c[nH]c(S(=O)(=O)CC(=O)NCc2ccco2)n1 97015379 KBVLCKMCELLBPE-UHFFFAOYSA-N 297.336 0.655 0 40 CCAB C[C@@H](O)C[C@H]1COCCN1C(=O)NCc1ccn(C)c1 97095088 LVCSXVVZMAZRAY-YPMHNXCESA-N 281.356 0.706 0 40 CCAB C[C@H](Cn1cncn1)NC(=O)N(C)C[C@@H]1CCCC[C@@H]1O 97049266 LQJGPCCOUGRFMC-AGIUHOORSA-N 295.387 0.859 0 40 CCAB Cc1cc(C(=O)N2CCOCC2)nc(N(C)C)n1 72241177 LJLJBSWTBPGSHU-UHFFFAOYSA-N 250.302 0.323 0 40 CCAB C[C@H]1CN(Cc2ccnc(N3CCOCC3)n2)C[C@H](C)O1 72397382 QZGYJJNJDSSZEK-STQMWFEESA-N 292.383 0.922 0 40 CCAB CN1CCN(S(=O)(=O)c2cnccc2S)CC1 72210667 WAPCVLKCNQRBNF-UHFFFAOYSA-N 273.383 0.306 0 40 CCAB COc1ccnc(N2CCN(C(=O)N[C@@H]3C[C@@H]3C)CC2)n1 78446930 DLHZDBYGXGCTFE-WDEREUQCSA-N 291.355 0.725 0 40 CCAB CNC(=O)[C@]1(C)CC(c2cnc(N(C)C)nc2)=NO1 226083850 NTEZFAFHSGWWBJ-LBPRGKRZSA-N 263.301 0.172 0 40 CCAB NC1=NC(=O)[C@H](Cc2ccccc2C(=O)O)S1 96306114 CGVSQNMFHKRENQ-QMMMGPOBSA-N 250.279 0.884 0 40 CCAB C[C@H](CS(C)(=O)=O)NC(=O)N[C@@H]1C=CCCC1 96462943 PEDXPXKAPSLABE-NXEZZACHSA-N 260.359 0.827 0 40 CCAB CCOC[C@]12CCCO[C@H]1CCN(C(=O)CN(C)C)C2 96039437 HSAVIPQNBWKMQR-DZGCQCFKSA-N 284.400 0.982 0 40 CCAB COC(=O)c1c(N)c(C(N)=O)nn1-c1ccc(Cl)cc1 95116771 QFBMVCYQZCUSAT-UHFFFAOYSA-N 294.698 0.993 0 40 CCAB O=C(O)c1cccc(Cn2cnc3nn[nH]c3c2=O)c1 96517294 YRZXFVPRYQRRRL-UHFFFAOYSA-N 271.236 0.261 0 40 CCAB CN(C)C(=O)NC[C@H]1CC2(CO1)CN(c1nncs1)C2 96078071 GXALQLITAWQFNV-SECBINFHSA-N 297.384 0.405 0 40 CCAB Cc1c(CN2CC3(CCNCC3)OC2=O)cnn1C 95499836 DTCJSUUPJUNIGL-UHFFFAOYSA-N 264.329 0.803 0 40 CCAB O=C(O)C(C(=O)O)[C@@]12O[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@@H]5C[C@H]([C@@H]3[C@@H]52)[C@@H]41 245285118 VXJITYZPWSVVEG-HHMBOGFUSA-N 262.261 0.297 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)CCn2nccc2C)[C@H]1O 257272849 NECYEIHPMMKPST-YRGRVCCFSA-N 281.356 0.578 0 40 CCAB O=C1CC[C@]2(C(=O)NC[C@@H]3CCCO3)SCCN12 24979753 ORTGRFXMIVXDNJ-JOYOIKCWSA-N 270.354 0.347 0 40 CCAB O=C(COc1ccc(F)cc1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257214017 CKDVCEIBFIBXOI-UMVBOHGHSA-N 297.326 0.985 0 40 CCAB CCn1nc(C)c(CNc2cc(C(N)=O)n(C)n2)c1F 256055210 ZTCCSWIPZIQYSO-UHFFFAOYSA-N 280.307 0.795 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)NC[C@H]2CCOC2)C1 106072520 UQEHWDLZPLCXKH-WDEREUQCSA-N 262.375 0.589 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)N1CCN2CCC[C@@H]2C1 12357941 PIXHBIQSNUIOND-SECBINFHSA-N 278.312 0.039 0 40 CCAB CNS(=O)(=O)c1ccc(NCCCO)c(C(=O)O)c1 13276970 YSFCUWVKUJKIJR-UHFFFAOYSA-N 288.325 0.087 0 40 CCAB CNC(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1 5193443 MKBXYSFYSWOAAV-VIFPVBQESA-N 251.261 0.860 0 40 CCAB c1ccc(-n2nnnc2CN2CCCNCC2)cc1 36962908 LOBMXGSSHGAUDV-UHFFFAOYSA-N 258.329 0.458 0 40 CCAB CCN1CCNC(=O)C12CCN(C(=O)C1CC(C)C1)CC2 1565549340 PTPDGIIVAFCSGI-UHFFFAOYSA-N 293.411 0.845 0 40 CCAB C[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c1ccc(N)cc1 17146795 FCGKZYCWYCLLQN-AOOOYVTPSA-N 288.369 0.021 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1CC(Cn2ccnn2)C1 1775965700 AMIUUQGUWHLHGC-UHFFFAOYSA-N 296.327 0.738 0 40 CCAB CNS(=O)(=O)CCCN1CCO[C@H]2CCC[C@@H]21 79354397 BYFPWQXHRMXDCJ-QWRGUYRKSA-N 262.375 0.179 0 40 CCAB Cc1noc([C@H]2CCCN(c3ccc4nnnn4n3)C2)n1 40556008 QDFBXFYKXYRECN-VIFPVBQESA-N 286.299 0.595 0 40 CCAB O=C(COC(=O)c1cnsn1)NC(=O)NC1CCCC1 40555119 KORDWQGRSKAKNZ-UHFFFAOYSA-N 298.324 0.463 0 40 CCAB Cn1cc(C(=O)NS(C)(=O)=O)c2ccccc21 40543934 HSIJVYOUQSLYFV-UHFFFAOYSA-N 252.295 0.868 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCCn1cccn1 101617455 FLYCKMQOXIMJSM-RVMXOQNASA-N 289.335 0.912 0 40 CCAB Cn1ncc2c(N3CCC[C@H](C(N)=O)C3)ncnc21 21998316 CWNXHAZDVBGXES-QMMMGPOBSA-N 260.301 0.065 0 40 CCAB COCC(=O)NCc1ccccc1N1CCOCC1 41565293 KGSQVSZSBUFHOI-UHFFFAOYSA-N 264.325 0.786 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2ccccc2n1 22176553 RKTLPZKLLRRSPC-MFKMUULPSA-N 286.287 0.895 0 40 CCAB CN1C(=O)[C@@H]2C=CC=C[C@H]2N=C1SCC(N)=O 133767 UDAVWKPKVIIHEU-HTQZYQBOSA-N 251.311 0.144 0 40 CCAB O=C1CC2(CCNCC2)C(=O)N1N1CCCCC1 1641801 NITHFSWJMQEJFA-UHFFFAOYSA-N 251.330 0.516 0 40 CCAB Cc1c(NC(=O)c2nc3ncccn3n2)cnn1C 2808613 QEHKUHQYVBIYNI-UHFFFAOYSA-N 257.257 0.419 0 40 CCAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(N)=O)[C@@H]2NC(N)=O 3845971 GDRJLMMDAIYYRU-ASSXTNMASA-N 254.334 0.516 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2CCCO2)CCN1C(=O)[C@@H]1CCCO1 6268213 UEBBWVYZXXJFEZ-AVGNSLFASA-N 296.367 0.404 0 40 CCAB CN(C)c1ccc(NC(=O)C[C@H](NCCO)C(=O)O)cc1 6319910 RIUFWTVCCAZKCP-LBPRGKRZSA-N 295.339 0.116 0 40 CCAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCOCC1 23695787 IYBYIOILZXULLP-NSHDSACASA-N 289.335 0.692 0 40 CCAB Cc1nnsc1C(=O)N[C@]1(C(=O)O)CCSC1 43508582 REDDNNOYLBULLF-SECBINFHSA-N 273.339 0.537 0 40 CCAB Cn1cc(C(=O)N2CCN(c3nccs3)CC2)cn1 44893985 FMFZJRODSDEGBV-UHFFFAOYSA-N 277.353 0.839 0 40 CCAB CCN(C(=O)c1ccc(OC)cc1)[C@@H]1CC(=O)NC1=O 58401608 KUUVSKHYVFHFOX-LLVKDONJSA-N 276.292 0.572 0 40 CCAB CCCNC(=O)[C@H](C)N[C@H]1CCCCC[C@@H]1C(N)=O 97165633 KITPZUVBQFIAHX-SRVKXCTJSA-N 269.389 0.925 0 40 CCAB O=C1C[C@@H](N2CCOCC2)C(=O)N1c1cccc(F)c1 101274615 YPEOUTGZURXHED-GFCCVEGCSA-N 278.283 0.790 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(Cc3cccc(C)n3)C[C@H]1O2 107266272 VQJNYBHSXNCWBV-MELADBBJSA-N 275.352 0.725 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cnns2)C1 36816299 QUPQUHSVEKNKAP-MRVPVSSYSA-N 269.326 0.953 0 40 CCAB O=C(NCc1ccc(N2CCOCC2)nc1)c1cnccn1 12171660 GHQPOJNHOBLOTD-UHFFFAOYSA-N 299.334 0.638 0 40 CCAB CCOC(=O)c1cn[nH]c1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C 71279604 HNAVBDHTSDKGNH-SFYZADRCSA-N 295.295 0.882 0 40 CCAB CN1CCC(NC(=S)NC[C@@H]2CCCO2)CC1 13325944 CAAOWWVDFONLQN-NSHDSACASA-N 257.403 0.724 0 40 CCAB Cn1c(=O)c2sc3c(c2n(CC(N)=O)c1=O)CCCC3 6760051 VNCOVOALWAXLJQ-UHFFFAOYSA-N 293.348 0.126 0 40 CCAB CN(Cc1nc[nH]n1)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 80524176 SLKPEKXRBKQSEW-SNVBAGLBSA-N 291.355 0.554 0 40 CCAB O=C(O)c1csc(CNC(=O)C2CCOCC2)n1 90932351 OZGHFXOQJXOMRN-UHFFFAOYSA-N 270.310 0.884 0 40 CCAB C[C@H](CCCO)NS(=O)(=O)N1CCCCC1 87361240 JMSMNHGULPSICQ-SNVBAGLBSA-N 250.364 0.468 0 40 CCAB Cc1ccc(S(=O)(=O)N(CCCO)C[C@@H](C)O)cc1 98177394 OYOWEGDFFYQXTN-GFCCVEGCSA-N 287.381 0.749 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)c1ccc2c(c1)OCCO2 88375758 ZURYPZDGUIYLND-JTQLQIEISA-N 293.275 0.383 0 40 CCAB Cc1nc(CN2CCC[C@@H](N(C)[C@@H]3CCOC3=O)C2)no1 75130839 IGRWNWIHYBYFNM-VXGBXAGGSA-N 294.355 0.590 0 40 CCAB CCN(CC)C(=O)NCCCN1CCC(O)CC1 89967714 OTGOZSBEZAYAAY-UHFFFAOYSA-N 257.378 0.885 0 40 CCAB Cc1cc(C)nc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)n1 32611322 QXPTXCXXAKRHCU-JTQLQIEISA-N 298.368 0.456 0 40 CCAB Cc1ccc(-c2cc(N)c(=O)n(CC(=O)N(C)C)n2)s1 72398246 FJSGZGMQOUNFET-UHFFFAOYSA-N 292.364 0.951 0 40 CCAB COC(=O)[C@@H](O)[C@@H](O)c1nc2ccccc2s1 72207243 AFGFTAZAWUYXOX-BDAKNGLRSA-N 253.279 0.864 0 40 CCAB NC(=O)CNc1cc(CC[C@@H]2CCCCN2)ncn1 72386746 XQNQDLAVVLGOJN-JTQLQIEISA-N 263.345 0.449 0 40 CCAB Cn1c2ccccc2n2c(S(=O)(=O)O)nnc12 33373529 UBTFGCSEWRDGMU-UHFFFAOYSA-N 252.255 0.468 0 40 CCAB CCOC(=O)N1CCN[C@@H]1S[C@@H]1CCS(=O)(=O)C1 217357336 CKROPFULTNULOB-BDAKNGLRSA-N 294.398 0.252 0 40 CCAB CNC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44848331 SFUPNOOHJBTBPI-UHFFFAOYSA-N 298.364 0.208 0 40 CCAB CCNC(=S)Nc1nc(OC)cc(N2CCOCC2)n1 225881225 DOYGLQREQJIXLY-UHFFFAOYSA-N 297.384 0.628 0 40 CCAB C[C@@H]1NCC[C@@H](C)[C@@H]1NCCN1C(=O)CCC1=O 333643748 ISTNSSADIDGHPC-NRUUGDAUSA-N 253.346 0.112 0 40 CCAB C[C@@H](NS(=O)(=O)N(C)C)[C@@H](O)c1ccc(F)c(F)c1 95433366 MHMRBUBIPGJQOD-RDDDGLTNSA-N 294.323 0.783 0 40 CCAB O=C(c1ccoc1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 96053654 QVIAXWOKTLMBJK-AAEUAGOBSA-N 298.302 0.805 0 40 CCAB CN(C)C(=O)CN1CC[C@H](O)[C@@H]1Cc1ccccc1 96200368 MSTZNOJNPHMEEY-KBPBESRZSA-N 262.353 0.753 0 40 CCAB CC(C)(C)OC(=O)NC1CCN(c2n[nH]c(N)n2)CC1 96516068 CLKSQDBSAWMZFX-UHFFFAOYSA-N 282.348 0.880 0 40 CCAB Cc1c[nH]c([C@@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1 257212667 CEKMCGYMEGAHLX-LBPRGKRZSA-N 289.339 0.974 0 40 CCAB Cc1cnn(CC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)c1 257229435 FYDBUPWCNYHJMO-JSGCOSHPSA-N 279.340 0.334 0 40 CCAB O=C(Nc1ccc2[nH]nnc2c1)c1cc(O)ncn1 252549252 QZAKGLNHLBOPPA-UHFFFAOYSA-N 256.225 0.706 0 40 CCAB CCOC(=O)C1=C(Cn2ccnc2)NC(=O)N[C@H]1CC 29594192 XWQRFXZGZVFSRZ-VIFPVBQESA-N 278.312 0.792 0 40 CCAB CC(C)Oc1ccc(C(=O)N2CCNC(=O)C2)cn1 33224994 VAGOYRDLOPPIQK-UHFFFAOYSA-N 263.297 0.441 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(C1)NC(=O)NC2=O 82164001 VLKKAIKVRQFMFD-NSHDSACASA-N 255.274 0.205 0 40 CCAB in-vitro c1cnn(C[C@H]2CN(CCC3OCCO3)CCO2)c1 97161641 MGPMPWGJOIKWQW-GFCCVEGCSA-N 267.329 0.347 0 40 CCAB CC(=O)O[C@@H]1[C@H](CF)O[C@H](OC(C)=O)[C@@H]1OC(C)=O 5086046 ZPMKLVJPAIKLDU-ZDCRXTMVSA-N 278.232 0.107 0 40 CCAB COC(=O)N1[C@@H](C)[C@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)O 5276313 QAOKJXBCIUHDPZ-CBHQDSPSSA-N 269.253 0.413 0 40 CCAB CCc1nn(CCC(N)=O)c(=O)c2cc3oc(C)cc3n12 12115559 ZRBYPVYYJTTWJL-UHFFFAOYSA-N 288.307 0.988 0 40 CCAB COCC(=O)N1CCC(n2nc(C3CC3)ccc2=O)CC1 12145219 ZQPXIMMZWSIXKT-UHFFFAOYSA-N 291.351 0.931 0 40 CCAB O=C(Nc1ccc2nccnc2c1)[C@H]1CNCCO1 19746254 HDOKTSYLAZSFGD-GFCCVEGCSA-N 258.281 0.557 0 40 CCAB COC(=O)[C@H]1C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C1 2579372 SSATZBUCOTXXGA-HLTSFMKQSA-N 259.302 0.824 0 40 CCAB in-vitro CS[C@H]1CCN(C(=O)c2cccn(C)c2=O)C1 585146887 ZYVANXUYKJKAEW-VIFPVBQESA-N 252.339 0.963 0 40 CCAB COCC(=O)Nc1nn(C)c2c1C[C@@H](C)C(=O)N2 35597725 ORIGKUVMPVMTSH-ZCFIWIBFSA-N 252.274 0.136 0 40 CCAB Cc1cnc(N2CCN(c3nccc(N(C)C)n3)CC2)nc1 1888899363 KOMQRUOEIOATJX-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB COC(=O)CNC(=O)NCCn1ccc2ccoc2c1=O 238831030 FXAMHLKKPZXPHG-UHFFFAOYSA-N 293.279 0.067 0 40 CCAB CSCC[C@H]1NC(=O)N(C[C@H]2CCCO2)C1=O 16021233 UQBZXNQCLQNVGE-RKDXNWHRSA-N 258.343 0.839 0 40 CCAB CCN1CCO[C@H]2CN(C(=O)c3csnn3)CC[C@H]2C1 1565550540 DJWXMLVZFFYCHC-JQWIXIFHSA-N 296.396 0.721 0 40 CCAB COC[C@@H]1CN(C(=O)[C@H]2[C@H]3COC[C@H]32)Cc2cn(C)nc21 1565549427 WZSLYOPXPNNAAY-RVMXOQNASA-N 291.351 0.385 0 40 CCAB Cc1nnc(SCC(=O)Nc2ccccc2)n(N)c1=O 4337894 KRXPOHIDFWUIJM-UHFFFAOYSA-N 291.336 0.391 0 40 CCAB O=C(NCCN1C(=O)CSC1=O)c1ccoc1 40554799 LOOCHJKEQULZTK-UHFFFAOYSA-N 254.267 0.705 0 40 CCAB CN1CC(=O)N(C)c2ncn(Cc3ccccc3)c2C1=O 275712 STFRRLZKHLYUIY-UHFFFAOYSA-N 284.319 0.980 0 40 CCAB CCNC(=O)NC(=O)COc1ccc(OC)cc1C(N)=O 51970468 KDJCIAZEWSHPSQ-UHFFFAOYSA-N 295.295 0.019 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)NCCCn1cccn1 12397484 HVASZVQRTRNVFX-UHFFFAOYSA-N 277.284 0.135 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)c1cccc(F)c1Cl 78998480 WKICDNBMXSRWGO-UHFFFAOYSA-N 270.651 0.821 0 40 CCAB CC(C)(C)OC(=O)N[C@H](CCSCC(=O)O)C(N)=O 1572345 AIANNZNRSOGYMJ-SSDOTTSWSA-N 292.357 0.573 0 40 CCAB CN1C(=O)N(C)[C@H](O)[C@](Cl)(Br)C1=O 1642630 KQQVKJJBCQARKS-AWFVSMACSA-N 271.498 0.159 0 40 CCAB O=C(CNC(=O)c1ccco1)NC[C@@H]1CCCO1 6883782 PJSIEGSKQORJBP-VIFPVBQESA-N 252.270 0.305 0 40 CCAB COCCn1cc(NC(=O)N2CCN(C(C)=O)CC2)cn1 47876031 LNNFWOBMWCYFEZ-UHFFFAOYSA-N 295.343 0.226 0 40 CCAB CN(C(=O)/C=C/c1cccnc1)[C@@H]1CCS(=O)(=O)C1 43111577 UVXJFQNVWVXFNU-ZYOFXKKJSA-N 280.349 0.740 0 40 CCAB Cc1nc2n(n1)[C@@H](c1cccnc1)C=C(C(=O)O)N2 102334115 ACAGRAIOCJOWCA-SNVBAGLBSA-N 257.253 0.965 0 40 CCAB Cc1ccc(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)cc1 1402187 AISBSBTZTIPGME-UHFFFAOYSA-N 296.348 0.565 0 40 CCAB CN(C)C(=O)[C@H]1CN(Cc2ccnn2C)[C@@H]2CCO[C@H]12 108529340 VEMUDDLHFBTJCU-YNEHKIRRSA-N 278.356 0.098 0 40 CCAB C[C@@H](NC(=O)C1=NN(C)C(=O)CC1)[C@H]1CCCO1 27883153 SKIRSUOWJXIZPZ-PSASIEDQSA-N 253.302 0.278 0 40 CCAB Nc1ncnn1C1=CC(=O)N(c2ccccc2)C1=O 20636494 FVXOOLBCJRRZAT-UHFFFAOYSA-N 255.237 0.275 0 40 CCAB COc1ccccc1CCNC[C@]1(O)CCCN(C)C1=O 11818785 RGCCDVYFNIBRJH-MRXNPFEDSA-N 292.379 0.811 0 40 CCAB Cc1nnc(COC(=O)c2ccc(OCC(N)=O)cc2)o1 12935019 DJEQNUAAKXYSOB-UHFFFAOYSA-N 291.263 0.599 0 40 CCAB CC(C)OC[C@@H](O)CN1CCN(Cc2cccnc2)CC1 71283765 HXVCSJUWJYCIIZ-INIZCTEOSA-N 293.411 0.985 0 40 CCAB CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 3886299 XEPOHOPPWDSWQR-UHFFFAOYSA-N 270.292 0.955 0 40 CCAB C[C@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)C1CC1 14135694 FAMJXBJFEBRTDA-QMMMGPOBSA-N 293.352 0.405 0 40 CCAB COC(=O)/C=C/C(=O)Nc1ccc(O)c(C(=O)O)c1 5601200 RUHCRZZJZAYLAP-SNAWJCMRSA-N 265.221 0.758 0 40 CCAB C[C@@H](C1CC1)N(C)S(=O)(=O)N[C@H](C)Cn1cncn1 66579578 JQFPTNZOCKSQBM-ZJUUUORDSA-N 287.389 0.231 0 40 CCAB Cn1cc(NC(=O)c2ccnc(Cl)c2)c(=O)n(C)c1=O 96418367 LEIDAWGFBLDVAM-UHFFFAOYSA-N 294.698 0.385 0 40 CCAB c1cnn(C[C@@H]2CN(CCC3OCCO3)CCO2)c1 97161640 MGPMPWGJOIKWQW-LBPRGKRZSA-N 267.329 0.347 0 40 CCAB COc1ncccc1C(=O)N1CCN(C[C@@H](C)O)CC1 71871185 YFGKHHRTJMBYRM-LLVKDONJSA-N 279.340 0.229 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@H]2Cn2cncn2)no1 69597682 USOXZSNYUYYWJE-NSHDSACASA-N 290.327 0.678 0 40 CCAB O=C(O)CCNC1CCN(CC(=O)N2CCCC2)CC1 71859364 UAHOGCMUANXONW-UHFFFAOYSA-N 283.372 0.138 0 40 CCAB Cc1cnn(C[C@H](C)NCC(=O)N2C[C@H](C)O[C@H](C)C2)c1 69738507 WXTTZGWOKGJENF-MELADBBJSA-N 294.399 0.805 0 40 CCAB O=C(c1cscn1)N1CCN(c2cnccn2)CC1 62662476 YMGHELDOWWPFNV-UHFFFAOYSA-N 275.337 0.896 0 40 CCAB C[C@H]1CN(CC(=O)Nc2ccc(C(N)=O)cc2)C[C@H](C)O1 21821858 QMBXZFBMSISRPE-QWRGUYRKSA-N 291.351 0.833 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1c1cc(Cl)nc(N)n1 43535175 KFGRVMRYAUOZQK-SSDOTTSWSA-N 269.736 0.769 0 40 CCAB O=C(NC1CC1)[C@H]1CCCN(c2ccc3nncn3n2)C1 32070935 BZNKGIBZVGQJPF-JTQLQIEISA-N 286.339 0.619 0 40 CCAB C[C@H](NC(=O)N1CCC1)c1cccc(S(N)(=O)=O)c1 45125807 HOHNCRSEOBSJRY-VIFPVBQESA-N 283.353 0.810 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)Cc2c(C)noc2C)CCO1 72378261 WUVPCJQTKRWZNZ-CQSZACIVSA-N 295.339 0.197 0 40 CCAB O=C1CC[C@@H](Cn2cnc3c(F)cccc3c2=O)N1 32498432 GIMPBTYCADVJFE-QMMMGPOBSA-N 261.256 0.814 0 40 CCAB CC(=O)N1CC[C@]1(CCCc1cnccn1)C(=O)O 72344364 FJNKHRCSZBJYOX-CYBMUJFWSA-N 263.297 0.875 0 40 CCAB Cc1cccc(NC(=O)CN(C)S(=O)(=O)N(C)C)c1 225962038 XTVFSEFLAYRJBG-UHFFFAOYSA-N 285.369 0.672 0 40 CCAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C1=O 226628314 GECUPEFDFNABPH-ZWUHOBOKSA-N 285.299 0.800 0 40 CCAB O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1ccccn1 225801743 HAQPEZBHXYGLQJ-UHFFFAOYSA-N 297.274 0.750 0 40 CCAB COCCNC(=O)c1sc(NS(C)(=O)=O)nc1C 225877015 VMWLTOUGJARBNG-UHFFFAOYSA-N 293.370 0.199 0 40 CCAB COCc1noc([C@@H](C)N[C@H]2CCCC[C@@H]2C(N)=O)n1 131089758 QTKBYEMQKUSUCP-UTLUCORTSA-N 282.344 0.911 0 40 CCAB CCN1CCNC(=O)C12CCN(Cc1nccn1C)CC2 96230146 BSYOCOHOBKHYQT-UHFFFAOYSA-N 291.399 0.206 0 40 CCAB CC(=O)N(C)[C@H]1CC[C@H](NC(=O)[C@@H](N)C(C)C)CC1 242581674 OBIQGWBEVSUZAO-AVGNSLFASA-N 269.389 0.875 0 40 CCAB CCCn1ccnc1CN1CCO[C@@](C)(C(=O)N(C)C)C1 257214861 CNSUAVLHKAYADA-OAHLLOKOSA-N 294.399 0.972 0 40 CCAB Cc1ncn(CC(=O)NCCCc2cnoc2)c(=O)c1C 253399724 JVPMZWOILXKDAQ-UHFFFAOYSA-N 290.323 0.597 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)C(=O)O 252515646 MJMSROPJBIXBPJ-IQJOONFLSA-N 289.740 0.633 0 40 CCAB Cn1cc(C(=O)N[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]2O)cn1 257294842 QVYIVSBLNAPZFR-MGPQQGTHSA-N 292.383 0.528 0 40 CCAB CO[C@H]1CN(C(=O)Cn2cc(C)cn2)CC[C@@]12CCCO2 257289603 PZJYWWHRIWCYGM-ZFWWWQNUSA-N 293.367 0.988 0 40 CCAB CNC(=O)C[C@H]1CN(Cc2ncccc2C)C[C@@H]1OC 585277784 XWFNITGPVLONFN-JSGCOSHPSA-N 277.368 0.973 0 40 CCAB NC(=O)CN1CCC[C@H](O)[C@@H]1Cc1ccc(F)cc1 585269411 SNWCTBWFGVGTRW-STQMWFEESA-N 266.316 0.679 0 40 CCAB Cn1cc(CN2Cc3ncn(C)c3C[C@H]2CO)cn1 585094748 KHLDUXYSEFMETD-NSHDSACASA-N 261.329 0.073 0 40 CCAB Cc1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2)cc1F 35412881 SCBXCLDKTOBPCG-ZYHUDNBSSA-N 252.289 0.473 0 40 CCAB O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc(=O)[nH]c1 18045033 MNBWPPQEIFLGTB-UHFFFAOYSA-N 254.249 0.925 0 40 CCAB CCN1CCN([C@@H]2CCN(CC(=O)N(C)C(C)C)C2)CC1 84789311 KWHHRTCRPAPDKX-OAHLLOKOSA-N 296.459 0.565 0 40 CCAB O=C1C[C@@H](NC(=O)c2cncc(Br)c2)CN1 75158243 PJACBIJJEQYMHG-MRVPVSSYSA-N 284.113 0.462 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)/C=C/c1cccnc1 88375207 VQLMIIUEUFUXDH-UFFNRZRYSA-N 262.265 0.407 0 40 CCAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1C[C@@H](O)CN1 40852572 DMNKNYOHMMJVFR-BXUZGUMPSA-N 273.336 0.549 0 40 CCAB CCOc1ccc(S(=O)(=O)NC(=O)COC)cc1 42247900 UGIWOBGBAKEYFG-UHFFFAOYSA-N 273.310 0.537 0 40 CCAB CN(C)C[C@H](O)CN(C)S(=O)(=O)Cc1ccccc1 95459875 AMLSHCZHZLFAPZ-ZDUSSCGKSA-N 286.397 0.371 0 40 CCAB CS[C@H](CO)[C@H](C)NC(=O)[C@@H]1CCCN(C)C1 96485620 LLLCCAMDOWWHLW-HBNTYKKESA-N 260.403 0.557 0 40 CCAB CCC[C@H](NC(=O)CNC(=O)/C=C/c1ccco1)C(N)=O 2560894 UFGOYNARHNUQSD-MLRMMBSGSA-N 293.323 0.179 0 40 CCAB CCOC(=O)C(=O)CC1=N[C@@H]2CCCC[C@@H]2N(C)C1=O 5410812 GJZKJHCOBJEFLE-KOLCDFICSA-N 280.324 0.733 0 40 CCAB CCCC(=O)N[C@]1(C(F)(F)F)NC(=O)N(C)C1=O 12390194 BBLAGYJXHNJCEZ-QMMMGPOBSA-N 267.207 0.343 0 40 CCAB Cc1noc(CNC(=O)[C@H]2CCc3[nH]cnc3C2)n1 225511628 BQJIRALDWQSXMZ-QMMMGPOBSA-N 261.285 0.522 0 40 CCAB CCCS(=O)(=O)N1CCC(C(=O)N(C)C)CC1 41262628 WAVBFFPTMRQJEQ-UHFFFAOYSA-N 262.375 0.526 0 40 CCAB CS(=O)(=O)c1cccc(C(=O)NC[C@H]2CCCO2)c1 12803920 DMOMFZQGBFNKDN-LLVKDONJSA-N 283.349 0.999 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@H]3C[C@@H]32)cc1C(=O)O 366514369 JVSUMRUOGFWFNA-RYUDHWBXSA-N 297.332 0.855 0 40 CCAB COc1cc(OC)c(OC)cc1C[C@H](N)C(=O)O 2576288 UDNVWGVLPKFPLE-QMMMGPOBSA-N 255.270 0.667 0 40 CCAB CN(CC(N)=O)C1CN(c2ccc(-c3ccccc3)nn2)C1 1775975982 SGGHXGNICJNSSL-UHFFFAOYSA-N 297.362 0.749 0 40 CCAB Cc1nnc(NC(=O)Cn2nc(C3CC3)ccc2=O)s1 575619252 JBFSJFZOBBHWFR-UHFFFAOYSA-N 291.336 0.919 0 40 CCAB CC[C@H](CNS(=O)(=O)c1cnn(C)c1)N1CCCC1 40528113 BQPUZXZJOAWBNQ-LLVKDONJSA-N 286.401 0.573 0 40 CCAB CCONC(=O)c1ccc(C[C@@H]2CC(=O)NC2=O)cc1 101246091 MOKXWDRPWWYAMA-LLVKDONJSA-N 276.292 0.573 0 40 CCAB COCCNc1c(NCc2ccncc2)c(=O)c1=O 101700488 JYFNZAMKOSWJGZ-UHFFFAOYSA-N 261.281 0.348 0 40 CCAB CCc1ccc(-n2nc(CO)c(C(=O)NCCO)n2)cc1 21173003 CFBNQPORPLKZNJ-UHFFFAOYSA-N 290.323 0.044 0 40 CCAB CN1C[C@H](C(=O)NC[C@@H]2Cc3ccccc3O2)CC1=O 33118156 ORTRPOUBIBNFOJ-NEPJUHHUSA-N 274.320 0.585 0 40 CCAB Cc1cc(C)n(CCCNC(=O)c2nc3ncccn3n2)n1 2808362 OCOUMRHVKLPMRE-UHFFFAOYSA-N 299.338 0.758 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1 2423061 XWSRGYUERJREBU-SNVBAGLBSA-N 287.362 0.584 0 40 CCAB COC(=O)C1=CC[C@@H]2C[C@H](C(=O)OC)N(C(C)=O)[C@H]2O1 3846729 RXOAEHJYRWQEFZ-KKZNHRDASA-N 283.280 0.200 0 40 CCAB C/C(O)=C(/C(=O)NCc1ccccn1)C1=NCCCN1 103594069 YVSPTQWAMDZYTK-BENRWUELSA-N 274.324 0.922 0 40 CCAB COc1ccccc1NC(=O)C(=O)NCCCCCO 8169277 JFALNJRFVYWLNC-UHFFFAOYSA-N 280.324 0.913 0 40 CCAB CCn1ccnc1Cn1cc(C(C)=O)c(=O)n(C)c1=O 97014359 ZRNZUSJDZPVSHE-UHFFFAOYSA-N 276.296 0.014 0 40 CCAB CCCn1nnnc1CN(C)[C@@H](C)[C@H](C)S(C)(=O)=O 106871493 UTOJAZZQOMERPZ-UWVGGRQHSA-N 289.405 0.337 0 40 CCAB c1cnnc(NC[C@@H]2CN(C[C@H]3CCOC3)CCO2)c1 107141268 JUJWGPRFHCYFFI-CHWSQXEVSA-N 278.356 0.626 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)c1ccnc(Cl)c1 26015129 TVCATZCMKQSCMA-SSDOTTSWSA-N 255.705 0.989 0 40 CCAB COC(=O)c1ccc(S(N)(=O)=O)c(Br)c1 72266449 PPWKXFXFFSOXEE-UHFFFAOYSA-N 294.126 0.883 0 40 CCAB Cc1[nH]c2nc(C(F)(F)F)nn2c(=O)c1CCC(=O)O 100434716 VVGFEGCVAABOOV-UHFFFAOYSA-N 290.201 0.762 0 40 CCAB CN1N=C(C(=O)NCCCOC[C@H]2CCCO2)CCC1=O 44889459 MOYHWHUWBJDCON-LLVKDONJSA-N 297.355 0.297 0 40 CCAB NCCNS(=O)(=O)c1ccc(F)c(Cl)c1 36286564 GDKTVCYQMHJHNK-UHFFFAOYSA-N 252.698 0.716 0 40 CCAB OCCCCCNCc1cnc(N2CCOCC2)nc1 62717774 LGPKHFFCVHFIDW-UHFFFAOYSA-N 280.372 0.565 0 40 CCAB O=S1(=O)CC[C@H](CNc2cncc(Cl)n2)C1 48738598 OKMOJUCORYFOBH-SSDOTTSWSA-N 261.734 0.977 0 40 CCAB C[C@@H](c1cccnc1)N(C)CCNS(C)(=O)=O 72633656 LHRJMKDROUZJIP-JTQLQIEISA-N 257.359 0.624 0 40 CCAB COc1cccc(CN2CC(=O)N3CSC[C@H]3C2=O)c1 4084207 NQYFMQBNVFCUAZ-LBPRGKRZSA-N 292.360 0.939 0 40 CCAB biogenic Cn1c(=O)c(CN2CCOCC2)nc2ccccc21 97201024 FIURBBUOMCTCHU-UHFFFAOYSA-N 259.309 0.766 0 40 CCAB CCCCCCNC(=O)C(=O)NC[C@H]1CCCO1 4549106 CUERJTWHBVAQMW-LLVKDONJSA-N 256.346 0.978 0 40 CCAB C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)N(C)C 7682487 ZGBLUUICWFHMCI-MRVPVSSYSA-N 293.352 0.937 0 40 CCAB CCN(CC)C(=O)[C@@H](C)NC(=O)NC[C@@H]1CCCO1 70036967 HDVONIYTWOQBKT-MNOVXSKESA-N 271.361 0.722 0 40 CCAB C[C@@H](Cn1cccn1)N[C@@H](C)C(=O)NCC(F)(F)F 69349826 XGRHBMJVALNUIB-IUCAKERBSA-N 278.278 0.928 0 40 CCAB NC(=O)c1cccc(CNC(=O)N2CCC[C@H](O)C2)c1 71934340 JQQZSEWFKRUQDB-LBPRGKRZSA-N 277.324 0.452 0 40 CCAB CC(C)NC(=O)NC(=O)[C@H](C)N[C@H](C)c1cn[nH]c1 95941508 NCRAIOFITSZWPM-BDAKNGLRSA-N 267.333 0.683 0 40 CCAB CN(C)C1CCN(C(=O)NCc2cc[nH]n2)CC1 89314070 BQYRSGLTEOOTQR-UHFFFAOYSA-N 251.334 0.645 0 40 CCAB CSC1=N[C@]2(N=C(N)N1)C(=O)Nc1ccccc12 20799766 HRLCWDALRBJSHL-NSHDSACASA-N 261.310 0.428 0 40 CCAB CCOC(=O)[C@@H]1CCCCN1C(=O)C1=NN(C)C(=O)CC1 60292813 AZSJOFZGYXOHKE-NSHDSACASA-N 295.339 0.539 0 40 CCAB CC(=O)N1CCN(c2ncc(CCO)cc2C)CC1 72222704 DGQMFBOVSKLTRT-UHFFFAOYSA-N 263.341 0.593 0 40 CCAB O=C(O)[C@@H]1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1 38478403 HZPPGKDTWHMTJU-LLVKDONJSA-N 290.319 0.961 0 40 CCAB COC(=O)[C@H](NC(=O)CN(C)C)c1ccsc1 188879959 UCUVWVDGVNADSG-SNVBAGLBSA-N 256.327 0.640 0 40 CCAB COC(=O)[C@@H](CCC(N)=O)NC(=O)OCc1ccccc1 34226886 UGLQIOYVRJQLOG-LLVKDONJSA-N 294.307 0.720 0 40 CCAB O=C1c2ccccc2C(=O)N1CCCN1CCCNCC1 44367792 QIXVAYRYRYUJDP-UHFFFAOYSA-N 287.363 0.968 0 40 CCAB COCC[C@H]1COCCN1C[C@H]1CCCS(=O)(=O)C1 329575163 AZTQDTWGIIOEOC-OLZOCXBDSA-N 291.413 0.549 0 40 CCAB CCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 222892118 ANWFVHYKLBTAQN-UHFFFAOYSA-N 292.386 0.821 0 40 CCAB COc1ccccc1OCc1cn(CC(=O)N(C)C)nn1 227161014 RJYVSHCWSLCKTI-UHFFFAOYSA-N 290.323 0.954 0 40 CCAB C[C@H](C(=O)N1CCC[C@H]1[C@@H]1CCCN1C)S(C)(=O)=O 69536422 CYVQNJKYHDKQKM-WOPDTQHZSA-N 288.413 0.505 0 40 CCAB Cn1c(N2CC[C@H](C(=O)O)C2)nc2c(c1=O)CCCC2 96516837 SQKBOZRGOSNRCF-VIFPVBQESA-N 277.324 0.570 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21 97953640 LNNBCRLWFZXUTD-RWMBFGLXSA-N 288.351 0.597 0 40 CCAB CC(C)Cc1nc(NC(=O)c2ccn3nnnc3c2)n[nH]1 95477316 XTVUWLVUMXZXMK-UHFFFAOYSA-N 286.299 0.693 0 40 CCAB CN(C)C[C@H]1CO[C@@]2(COCCN(c3ncccn3)C2)C1 96240629 RCFJMPKLUOPPEM-ZFWWWQNUSA-N 292.383 0.650 0 40 CCAB C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)[C@H]2CCCOC2)CC1=O 245339413 SOHWPTLYIMXMOA-RHYQMDGZSA-N 266.341 0.539 0 40 CCAB Cn1c(O)nc(=O)n(-c2c(Cl)cccc2Cl)c1=O 255187076 BDRDTYBZXMLTSV-UHFFFAOYSA-N 288.090 0.944 0 40 CCAB C[C@@H](Sc1nc2ccsc2c(=O)n1C)C(N)=O 26104346 HYEDNDVMQJKPME-RXMQYKEDSA-N 269.351 0.961 0 40 CCAB COc1ccc(-c2nnn(CCC(N)=O)n2)cc1OC 40487738 YCSZCIBYXBHABX-UHFFFAOYSA-N 277.284 0.233 0 40 CCAB CC(=O)c1ccc(N2CCN(CC(N)=O)CC2)cc1 57577258 HTUDKNXUBYWMTP-UHFFFAOYSA-N 261.325 0.497 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCN[C@H](C)C2)cc1 88059548 YOFADLFYZDRNQX-SNVBAGLBSA-N 297.380 0.029 0 40 CCAB O=C(N[C@H]1CCCN(CC(=O)N2CCCC2)C1)C1CC1 1006517930 ATPGVCOBWBFCEX-ZDUSSCGKSA-N 279.384 0.599 0 40 CCAB O=C1CC[C@H](Nc2ncnc3c2CCCC3)C(=O)N1 94872336 ACQYZEBPNCFSMR-JTQLQIEISA-N 260.297 0.573 0 40 CCAB COc1ccccc1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 4504408 HTYHCWWFTAQOII-SNVBAGLBSA-N 283.349 0.954 0 40 CCAB COc1cc(C(N)=O)ccc1OCC(=O)NC1CC1 226360785 OZKYFOQZYIJREK-UHFFFAOYSA-N 264.281 0.452 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=O)NC2CC2)cc1 36178909 URPARCIFCVADJP-UHFFFAOYSA-N 283.353 0.338 0 40 CCAB Nc1nc(N)nc(COC(=O)Cc2ccccc2F)n1 7185193 SUYWMLZQVXVVGE-UHFFFAOYSA-N 277.259 0.461 0 40 CCAB O=C([C@H]1CN(Cc2nnco2)CCO1)N1CCCCC1 1888909695 KLBQADRUYYQNHI-LLVKDONJSA-N 280.328 0.283 0 40 CCAB O[C@H]1COC[C@H]1N1CCC(c2[nH]nc3ncccc23)CC1 1848356228 XWOOFPIVTOTKPM-OLZOCXBDSA-N 288.351 0.897 0 40 CCAB CN1C[C@H]2CN(Cc3cncnc3)CC[C@@H]2OCC1=O 2037980932 NLMFCGSVBIUCEC-STQMWFEESA-N 276.340 0.156 0 40 CCAB O=Cc1ccccc1OCCN1CCN(CCO)CC1 20131605 MYIGLPMTIIFATB-UHFFFAOYSA-N 278.352 0.488 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1 40496709 OALFWKCLTOIHFM-UHFFFAOYSA-N 274.264 0.043 0 40 CCAB COCCN1C[C@@H](C(=O)Nc2nc(C)cs2)CC1=O 40498704 VBJQZKKCEOJOAH-VIFPVBQESA-N 283.353 0.885 0 40 CCAB COCCN1CCn2c(nc3cc(C(N)=O)ccc32)C1 20744949 HHFXDKXHAAQQIR-UHFFFAOYSA-N 274.324 0.597 0 40 CCAB O=C(Cn1cnnn1)N[C@@H]1CCOc2ccccc21 32722161 QPSCNASQBDNTIJ-SNVBAGLBSA-N 259.269 0.313 0 40 CCAB Cn1cc(CCNC(=O)N[C@@H]2CCN3CCCC[C@H]23)cn1 46993500 FUKIVJOHMLMBHJ-ZIAGYGMSSA-N 291.399 0.889 0 40 CCAB Cn1ccnc1CN1CCN(CCCCO)CC1 72267716 ZEGLZQBDMBTUGP-UHFFFAOYSA-N 252.362 0.310 0 40 CCAB O=C(O)CNC(=O)CCS(=O)(=O)c1ccc(F)cc1 12321327 KNLDAOTZSJMFSR-UHFFFAOYSA-N 289.284 0.190 0 40 CCAB CCc1nnsc1C(=O)NCCn1ccnc1 41979578 JPIHFLSLXAHBAG-UHFFFAOYSA-N 251.315 0.727 0 40 CCAB COc1ccc2c(c1)c(C(=O)Nc1nn[nH]n1)cn2C 79464739 AFVJIBOBWNFEQM-UHFFFAOYSA-N 272.268 0.952 0 40 CCAB CC1(C)O[C@@H](CO)[C@@H]([C@H]2OC(C)(C)O[C@H]2CO)O1 2564517 FLXVQAMRSMZNMN-XKNYDFJKSA-N 262.302 0.011 0 40 CCAB Cn1nnnc1-c1cccc(NC(=O)CCn2cncn2)c1 24030402 AKENEBBUGSEJFD-UHFFFAOYSA-N 298.310 0.497 0 40 CCAB COc1ccc(C)cc1NCCN1C(=O)CNC1=O 12545425 JVPLGQDJYAVMNF-UHFFFAOYSA-N 263.297 0.967 0 40 CCAB COCCNC(=O)C(=O)NCc1ccccc1Cl 9911447 PQPUSHZQMIBPSY-UHFFFAOYSA-N 270.716 0.719 0 40 CCAB CN(Cc1ccc(/C=C/C(N)=O)o1)S(C)(=O)=O 20449770 JODGEMNELCFFHV-AATRIKPKSA-N 258.299 0.170 0 40 CCAB Cc1cc2n(n1)C[C@H](CN[C@@H]1CCS(=O)(=O)C1)CN2 58298023 SOLIHLRKQAMULD-GHMZBOCLSA-N 284.385 0.010 0 40 CCAB O[C@@H](CN1CCN(Cc2ccco2)CC1)Cn1cccn1 44975091 TWRQJRMAFTWASC-AWEZNQCLSA-N 290.367 0.655 0 40 CCAB CCN(CC)S(=O)(=O)N[C@H](Cc1ccccc1)C(N)=O 58380957 MKIZRGCNZMWYDP-GFCCVEGCSA-N 299.396 0.259 0 40 CCAB COC(=O)c1c(C)n[nH]c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C 71284023 XHKRSHHXIGAQOI-JGVFFNPUSA-N 295.295 0.800 0 40 CCAB O=C(NCCO)c1cccc(S(=O)(=O)N2CCCC2)c1 3310472 HQFPPYVICJBYPA-UHFFFAOYSA-N 298.364 0.193 0 40 CCAB CCCN(CCC)S(=O)(=O)N[C@H](C)C(=O)N(C)C 84755186 BYKSTNHKSABZQX-SNVBAGLBSA-N 279.406 0.420 0 40 CCAB CC(=O)N1CCC(C(=O)N[C@H](C)[C@H]2CCCO2)CC1 13322251 XLKNVMXUNXWSMY-ZWNOBZJWSA-N 268.357 0.929 0 40 CCAB COC(=O)CC[C@H](NC(=O)c1cccs1)C(=O)OC 14162543 BSSPBKLIBLJAJS-QMMMGPOBSA-N 285.321 0.973 0 40 CCAB COC(=O)[C@H](C)N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O 5426559 QIHAACNHFSRRLH-CABZTGNLSA-N 288.303 0.937 0 40 CCAB CCCS(=O)(=O)NCCc1csc2ncnn12 6669812 WQKXLUFIXYQZAI-UHFFFAOYSA-N 274.371 0.663 0 40 CCAB C[C@H](C(N)=O)N(c1cccc(Cl)c1)S(C)(=O)=O 4867634 ORXUKDPOHMJPPW-SSDOTTSWSA-N 276.745 0.980 0 40 CCAB Cn1cc(CNC(=O)N2CCN(CC(F)F)CC2)cn1 64226903 KUTOJNPUKPNVKH-UHFFFAOYSA-N 287.314 0.512 0 40 CCAB COC(=O)CCN1CCNC(=O)[C@H]1c1cccs1 97012302 BWAMYMIBRPLKOJ-LLVKDONJSA-N 268.338 0.784 0 40 CCAB CNC(=O)[C@H](C)N1CCC[C@H](c2ccnc(COC)n2)C1 89448571 GTBNAPOYCSGVAN-RYUDHWBXSA-N 292.383 0.937 0 40 CCAB O=C(NC[C@@H]1CCCS1)N[C@H]1CCCCNC1=O 176915698 UMUXREYABWOIBN-UWVGGRQHSA-N 271.386 0.850 0 40 CCAB O=C(Cn1cc(-c2ccccc2)ncc1=O)N=c1[nH]cc[nH]1 72404814 NNJRLEPYHRRIIZ-UHFFFAOYSA-N 295.302 0.694 0 40 CCAB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1 218477716 ABIDVKMXYZHMTB-HOSYDEDBSA-N 269.322 0.288 0 40 CCAB COc1cc(C(=O)N[C@@H]2CCCc3c2cnn3C)nn1C 71195873 YOVWNPOPBJTRSR-SNVBAGLBSA-N 289.339 0.970 0 40 CCAB COC[C@@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218076173 AKKUXXIJJDOKPQ-FRRDWIJNSA-N 285.365 0.550 0 40 CCAB COCCNC(=O)CC1CCN(c2ncccn2)CC1 72381150 LTGQPMHCNJWOIX-UHFFFAOYSA-N 278.356 0.846 0 40 CCAB CC(=O)N(C[C@@H]1CCCN(C(=O)CN)C1)C1CC1 79417455 YYUCNDPUINLPKL-LLVKDONJSA-N 253.346 0.195 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@@](O)(c1cccs1)C1CC1 75155330 NJDWMXUXUIAEHB-AWEZNQCLSA-N 296.392 0.987 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)c3cncnc3O)CCO2)n1 257224806 FDKOSVJRVFFMCP-SNVBAGLBSA-N 289.295 0.427 0 40 CCAB CNC(=O)CN1CCC[C@H]1c1nc(C)ncc1CN(C)C 257325990 WVHMMJZHOUKNSY-ZDUSSCGKSA-N 291.399 0.730 0 40 CCAB CN1CCN([C@@H]2CN(C(=O)c3ccsc3)C[C@H]2O)CC1 257337477 YSYKGDWSDJUXAT-CHWSQXEVSA-N 295.408 0.181 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1CC1(O)CCOCC1 257258430 KTURXALZNJKUEJ-LBPRGKRZSA-N 281.356 0.633 0 40 CCAB O=C(c1cnco1)N1CCO[C@@H](c2cnccn2)C1 257339425 ZBRGPUFIMSMRKQ-LLVKDONJSA-N 260.253 0.678 0 40 CCAB CN(C)CC(=O)NCc1ccnc([C@@H]2CCCOC2)n1 257287265 PPERLRJHRLQCEA-LLVKDONJSA-N 278.356 0.548 0 40 CCAB COC[C@H]1CN(C)C2(C1)CN(C(=O)c1cnc(C)[nH]1)C2 585094014 ZOAIQYGSHZCCBA-LLVKDONJSA-N 278.356 0.511 0 40 CCAB C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1ccc(Cl)cc1 585294797 KJYSPIFVNDTVJB-OQCKYNKVSA-N 271.744 0.627 0 40 CCAB CCC(C)(C)NC(=O)CN1C(=O)N[C@@](C)(COC)C1=O 66082992 OLBZCHWHFLUMAG-ZDUSSCGKSA-N 285.344 0.248 0 40 CCAB NC(=O)[C@H]1CN(C(=O)C2CCCCCC2)CCO1 72078105 LOKCBNQLMUNAJS-LLVKDONJSA-N 254.330 0.670 0 40 CCAB O=C(Nc1nc(C(F)(F)F)n[nH]1)c1ccc[n+]([O-])c1 36806731 OEFNGZZDZGXAPQ-UHFFFAOYSA-N 273.174 0.709 0 40 CCAB NC[C@@H]1CN(C(=O)c2ccc(F)cc2F)CCO1 41161775 WQTAIJYPHVRHQH-SECBINFHSA-N 256.252 0.765 0 40 CCAB CO[C@H]1[C@H](CNC(=O)c2ccnc(O)c2)COC[C@H]1OC 1615130191 ONOQDUUNAYLSLP-WZRBSPASSA-N 296.323 0.193 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(c3nccs3)C[C@]23C=C[C@H]1O3 5322495 KGBDEFWFIYRKEU-BSFVXNEUSA-N 278.289 0.514 0 40 CCAB CC(C)OCC(=O)Nc1cnn(CC(=O)N2CCCC2)c1 19746132 BIJDDHUTHVAODR-UHFFFAOYSA-N 294.355 0.869 0 40 CCAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)O)C1=O 22147534 AHGHVVOXDHGYMK-GFCCVEGCSA-N 284.218 0.816 0 40 CCAB in-vitro C[C@@H](C(=O)N1CCOCC1)n1nc(C2CC2)ccc1=O 575609651 ZBHJKKFLTMATGB-JTQLQIEISA-N 277.324 0.541 0 40 CCAB O=C([C@@H]1CN(Cc2cocn2)CCO1)N1CCCCC1 1888834234 GTAGBPKQLVUVPJ-ZDUSSCGKSA-N 279.340 0.888 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCN(c2nccs2)CC1 21334966 LFJHITWBQCGXRM-VIFPVBQESA-N 297.384 0.109 0 40 CCAB CC(=O)NCC(=O)N1CCC(Oc2ccncc2)CC1 239578974 DCULXVHKYYBYBB-UHFFFAOYSA-N 277.324 0.588 0 40 CCAB CCCNC(=O)CN1CCC[C@H](C(=O)N(C)C)C1 69556391 ZSYOAPXTSJJRBM-NSHDSACASA-N 255.362 0.313 0 40 CCAB COCCNC(=O)[C@@]12C[C@H]1CCN2C(=O)c1cnco1 2056225021 UIVXFRKWPAOBAA-NOZJJQNGSA-N 279.296 0.042 0 40 CCAB CC(C)(C)C(=O)Cn1nc(-n2cncn2)ccc1=O 40539743 XELAHNSJIKVIMF-UHFFFAOYSA-N 261.285 0.439 0 40 CCAB Cc1cc(NC(=O)N[C@H]2CCCCNC2=O)n(C)n1 40553509 RSYNWSSLADVKSX-VIFPVBQESA-N 265.317 0.519 0 40 CCAB O=S1(=O)CC[C@@H](CNS(=O)(=O)c2cccs2)C1 32771408 SIPXRDBVWNNCNY-QMMMGPOBSA-N 295.407 0.461 0 40 CCAB NC[C@H]1CN(C(=O)c2cccc3c2OCCO3)CCO1 41161932 YHXMOYGTXALHJE-JTQLQIEISA-N 278.308 0.258 0 40 CCAB C[C@H](NS(=O)(=O)Cc1ccc(F)cc1)C(=O)N(C)C 32925426 RMNWDAMFCDEWSG-VIFPVBQESA-N 288.344 0.722 0 40 CCAB CC(=O)O[C@@]12C=CC(=O)N1c1ccccc1C(=O)O2 103757 PEBATMLUABVPGO-CYBMUJFWSA-N 259.217 0.977 0 40 CCAB CCOC(=O)COc1ccc(S(=O)(=O)NC)cc1 479320 UXOFTUQKAXZUGF-UHFFFAOYSA-N 273.310 0.537 0 40 CCAB COc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 1694013 PFXYNSBYDNQBII-UHFFFAOYSA-N 281.361 0.308 0 40 CCAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1 3911287 PKBOQYMJBKCFPT-LMOYCYGVSA-N 285.299 0.800 0 40 CCAB CC1(C)O[C@@H]2CO[C@@H]3OC(C)(C)O[C@]3(CO)[C@@H]2O1 4783092 HVDRMLNGZJXRDH-MFYTUXHUSA-N 260.286 0.377 0 40 CCAB Cc1noc(CNC(=O)C(=O)Nc2cc(F)cc(F)c2)n1 95399161 OVTGUCZECMQQBB-UHFFFAOYSA-N 296.233 0.911 0 40 CCAB CCCN1CCC(NC(=O)CN2CSCC2=O)CC1 44870796 YJUNEYXSKCSTQV-UHFFFAOYSA-N 285.413 0.510 0 40 CCAB Cc1cc2n(n1)C[C@@H](CN[C@H]1CCS(=O)(=O)C1)CN2 58298027 SOLIHLRKQAMULD-QWRGUYRKSA-N 284.385 0.010 0 40 CCAB COc1ncccc1NC(=O)N[C@H]1CCCCNC1=O 44968030 BJEWFCNYMKBUQD-VIFPVBQESA-N 278.312 0.880 0 40 CCAB CC(C)CN1CCNC(=O)[C@H]1CC(=O)N1CCSCC1 11720632 HWIVZFKOODQTBN-GFCCVEGCSA-N 299.440 0.408 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 11999169 JLIRESQHVYRDMF-LLVKDONJSA-N 274.363 0.956 0 40 CCAB O=C1c2ccccc2C(=O)N1CCn1nncc1CO 114174271 SGYVUTCXHZCZMU-UHFFFAOYSA-N 272.264 0.067 0 40 CCAB O=C(O)CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O 13471394 WGUACCQFYCGTTQ-LBPRGKRZSA-N 266.228 0.725 0 40 CCAB Cc1cc(NC(=O)c2ncn(-c3ccccc3)n2)nc(=O)[nH]1 96007617 NGOOIJPKMKCZKF-UHFFFAOYSA-N 296.290 0.911 0 40 CCAB CN(C)[C@H](CNC(=O)Cn1cccn1)c1ccco1 65443586 AEPCTTWVLRLFDX-LLVKDONJSA-N 262.313 0.895 0 40 CCAB CCOC(=O)/C=C(/CC(=O)OCC)Nc1nonc1N 4698204 APUTVNKSACBKTL-ALCCZGGFSA-N 284.272 0.464 0 40 CCAB COCCCNC(=S)N[C@@]1(C)CCS(=O)(=O)C1 6784636 LBMILQFGAKZXRU-JTQLQIEISA-N 280.415 0.064 0 40 CCAB CC[C@H](C)[C@H](CO)NC(=O)C(=O)N[C@@H](CO)[C@H](C)CC 4996430 LPWFXIFNLFUAHS-USZNOCQGSA-N 288.388 0.033 0 40 CCAB O=C(/C=C/c1ccccc1)NCCCN1C(=O)CNC1=O 72273282 UIOVAVAMAGBPNO-BQYQJAHWSA-N 287.319 0.758 0 40 CCAB CN1CC[C@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O 72234817 XDCFWCILXRZMAF-NWDGAFQWSA-N 291.355 0.310 0 40 CCAB Cc1nnc(S[C@H](C)C(=O)NC(N)=O)n1C1CC1 8248928 OVBXAAAWUQQBMU-RXMQYKEDSA-N 269.330 0.597 0 40 CCAB CCN1CCC(NC(=O)CN[C@@H](C)Cn2cccn2)CC1 69368472 VYTOAOQTYNGBEM-ZDUSSCGKSA-N 293.415 0.462 0 40 CCAB CC[C@@H](C)NC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 69350406 SUALTMSNFRVGOE-GHMZBOCLSA-N 291.417 0.898 0 40 CCAB CCn1cc(NC(=S)NC[C@H]2CCCO2)c(C(N)=O)n1 17024318 GRWRWQVIZFZUAM-MRVPVSSYSA-N 297.384 0.467 0 40 CCAB Cc1cc(N2CCc3c(ncn3C)C2)n2ncnc2n1 69489784 ZOSQRVDYAOBMIK-UHFFFAOYSA-N 269.312 0.729 0 40 CCAB N[C@H]1CC[C@@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 91544576 PWJMMHADEKKKLT-KGLIPLIRSA-N 288.395 0.853 0 40 CCAB C[C@@H]1CCCC[C@@H]1OCCN1CCOC[C@@H]1C(N)=O 92231074 NCIDPWWQQACJJS-UPJWGTAASA-N 270.373 0.768 0 40 CCAB Cc1cnc(N)c(S(=O)(=O)NCCCn2cccn2)c1 89580176 BMDFWLXOYHDFSE-UHFFFAOYSA-N 295.368 0.537 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2cnccn2)c1 72386243 GHSYCHHVNDFQCY-LLVKDONJSA-N 293.352 0.736 0 40 CCAB COc1ccc(NC(=O)C(=O)NC[C@@](C)(O)C2CC2)cc1 62021770 IYUADCJNYKOCFO-OAHLLOKOSA-N 292.335 0.911 0 40 CCAB Cc1nn(CCN)cc1I 72339227 JURPYFDWFOEBED-UHFFFAOYSA-N 251.071 0.755 0 40 CCAB COCC1(CN)C[C@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21 217452550 LBJYEWVUWWONEY-NAKRPEOUSA-N 259.371 0.279 0 40 CCAB COCCNC(=O)c1coc(NC(=O)c2cnccn2)n1 75157960 CDZHHFPYLJEQMB-UHFFFAOYSA-N 291.267 0.093 0 40 CCAB CC(C)(O)CNC(=O)NCc1cn(-c2ccccc2)nn1 88622135 LLLHPGXBIIVKTI-UHFFFAOYSA-N 289.339 0.837 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc(F)cc1C 42646208 NEUWZRFLKSINDJ-UHFFFAOYSA-N 254.261 0.835 0 40 CCAB COCC[C@@]1(C(=O)O)CCCN(Cc2cn[nH]n2)C1 91932237 ZOUWMEMLLSLTHU-LBPRGKRZSA-N 268.317 0.508 0 40 CCAB COCC(=O)N1CC[C@H]2OCCC[C@@]2(COC)C1 96056777 DLXZKKHQMJTDJO-YPMHNXCESA-N 257.330 0.677 0 40 CCAB COc1ccc(OC)c(S(=O)(=O)NC[C@H]2CO2)c1 95097012 CKFREZXULVNCJP-VIFPVBQESA-N 273.310 0.381 0 40 CCAB O=C(c1cccnn1)N1CCC[C@H]1c1ccnc(O)n1 257244093 IJUUZHATDXWGPB-NSHDSACASA-N 271.280 0.950 0 40 CCAB COCC(=O)N1CCO[C@@H](Cc2cccnc2)C1 257264393 LUDWBJDARYMRLM-LBPRGKRZSA-N 250.298 0.498 0 40 CCAB Cn1cccc(C(=O)NCC[C@@H](O)c2ccoc2)c1=O 90612803 HPDOCIINDRFVMO-GFCCVEGCSA-N 276.292 0.832 0 40 CCAB CC(C)n1cc(N)c(C(=O)NC[C@H]2CCCO2)n1 685936688 QHCQWXHLJAESKP-SECBINFHSA-N 252.318 0.955 0 40 CCAB COc1ccccc1C(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468642 PVJLLNZYCYYVSV-JFGNBEQYSA-N 265.309 0.557 0 40 CCAB COCCOCCN1Cc2ccccc2C[C@H]1C(N)=O 79395930 KWVCDTOHWMLOAD-AWEZNQCLSA-N 278.352 0.562 0 40 CCAB O=C(COC(=O)Cn1cccn1)NC(=O)c1cccs1 95469750 ZHNLFKPTQIAUJX-UHFFFAOYSA-N 293.304 0.444 0 40 CCAB CC(C)N1C[C@@H](C(=O)Nc2nncs2)CC1=O 40508664 DFOSDZJKNGWWKQ-ZETCQYMHSA-N 254.315 0.734 0 40 CCAB C[C@H](Oc1cccc(N)c1)C(=O)N1CCN(C)CC1 41356678 IJRBLQSIPYHWSX-NSHDSACASA-N 263.341 0.810 0 40 CCAB CC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C 10216508 MQIZZIVCVIGWCI-UHFFFAOYSA-N 293.348 0.622 0 40 CCAB O=C1CN(C(=O)CN2CCc3ccccc32)CCN1 11193028 MTTSFWAKZVYSMS-UHFFFAOYSA-N 259.309 0.008 0 40 CCAB Cn1c(/C=c2/sc3n(c2=O)CCN=3)nc2ccccc21 5235988 OWKJGHFUOIJIPF-DHZHZOJOSA-N 284.344 0.259 0 40 CCAB CNC(=O)N[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC 5124837 LSNXEDYXKIMDLH-JOYOIKCWSA-N 276.296 0.038 0 40 CCAB CCn1nccc1CN(C)C(=O)c1nn(C)cc1C(=O)O 12358018 MGTMXZDODPLYHZ-UHFFFAOYSA-N 291.311 0.607 0 40 CCAB COCCNS(=O)(=O)c1cc(C(=O)O)ccc1C 19232716 VBLBKRYEQGGSCV-UHFFFAOYSA-N 273.310 0.618 0 40 CCAB O=C([C@H]1CCOC1)N1CC[C@H](n2cc(C3CC3)nn2)C1 390826362 JAIJCMHRDYWIQE-RYUDHWBXSA-N 276.340 0.965 0 40 CCAB Cc1cc(N2CC[C@H](N3CCOC3=O)C2)n2ncnc2n1 853806798 NEVVQSKLEYAZQI-JTQLQIEISA-N 288.311 0.464 0 40 CCAB Cn1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 11695573 UWVVSOJTFDAXGU-UHFFFAOYSA-N 280.309 0.320 0 40 CCAB CN1C[C@H]2CN(C(=O)C3CCOCC3)CC[C@@H]2OCC1=O 2037984876 QIPCBDUOIMLBSR-STQMWFEESA-N 296.367 0.119 0 40 CCAB Cc1cc([C@@H](O)CNC(=O)N2CCNC2=O)c(C)o1 1565520038 BSNYNEPFVZZEPX-JTQLQIEISA-N 267.285 0.665 0 40 CCAB CC1CC(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)C1 580302739 RPQSVEGFWDCPHK-TYUFSLCMSA-N 252.358 0.964 0 40 CCAB O=C1CCC(=O)N1n1c(S)nc2ccccc2c1=O 2298146576 AMTPWLZZGCYNBG-UHFFFAOYSA-N 275.289 0.470 0 40 CCAB CC(C)[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O 1605728 GJNDXQBALKCYSZ-VXGBXAGGSA-N 264.325 0.782 0 40 CCAB endogenous,in-man O=C(NCc1ccccn1)C(=O)Nc1n[nH]c2ncccc12 40286546 GLZBWJADRAQOAJ-UHFFFAOYSA-N 296.290 0.608 0 40 CCAB O=C(CN(C[C@H]1CCOC1)C1CC1)NC(=O)NC1CC1 40528301 NCGCNHMMIZYBIF-SNVBAGLBSA-N 281.356 0.476 0 40 CCAB NC(=O)CSCCC(=O)NCc1cccs1 32772301 DNLXFXSMSSOVFZ-UHFFFAOYSA-N 258.368 0.973 0 40 CCAB C[C@H](NC(=O)N1CCSCC1)c1nncn1C 46962437 XQWJSURKNJNCMC-QMMMGPOBSA-N 255.347 0.635 0 40 CCAB COc1ccccc1CN[C@@H]1CCS(=O)(=O)C1 19271108 RUUPYHIVNJRQMT-LLVKDONJSA-N 255.339 0.972 0 40 CCAB CN(C)C(=O)[C@H]1CCC(=C2C(=O)OC(C)(C)OC2=O)N1C 1624547 SKZPUBHMDAOEGT-SECBINFHSA-N 296.323 0.259 0 40 CCAB Cc1ccc(-c2nnn(CC(=O)NCC3CC3)n2)o1 4568695 KVFBWXAEGRFAHQ-UHFFFAOYSA-N 261.285 0.768 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)O[C@@H]1CCOC1=O 4493183 GQCQMFXHHNKDMY-LLVKDONJSA-N 288.259 0.324 0 40 CCAB O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1C1CCCCC1 1072920 SSMBOYUBKSVYSU-KOLCDFICSA-N 257.355 0.965 0 40 CCAB CN(CC(N)=O)c1ncnc2c1cnn2-c1ccccc1 43272318 FQZOLWYBKLVRLZ-UHFFFAOYSA-N 282.307 0.737 0 40 CCAB CCC(=O)N1CC[C@H](N[C@H](CC)C(N)=O)[C@@H](CC)C1 107323675 XUZCYZWUDGZCRO-TUAOUCFPSA-N 269.389 0.877 0 40 CCAB CCNC(=O)c1cc(OCC(=O)N2CCCCC2)n(C)n1 57355356 YGPPLDKXWXACIU-UHFFFAOYSA-N 294.355 0.561 0 40 CCAB CN(C)C(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1 107198115 RDCWHHKVJIQCIC-GARJFASQSA-N 281.381 0.963 0 40 CCAB Cc1cc2n(n1)C[C@H](CN[C@H]1CCCN(C)C1)CN2 58300192 YFUXPMHVMYLJNB-OLZOCXBDSA-N 263.389 0.917 0 40 CCAB CCn1c(C)nnc1SCC(=O)NC(=O)NC 58343533 XQMNFZAIHYIKCI-UHFFFAOYSA-N 257.319 0.154 0 40 CCAB Cc1csc(N2CCN(CCC(=O)NC(N)=O)CC2)n1 58304761 VQFCNOHFACZMBX-UHFFFAOYSA-N 297.384 0.159 0 40 CCAB C[C@@H](NC(=O)Cc1ccccc1F)C(=O)N1CCOCC1 58357264 ADDIMQLSTGGLBF-LLVKDONJSA-N 294.326 0.732 0 40 CCAB Cc1nc(CN2CCN(c3nnnn3C)CC2)cs1 58428815 RBJNTLKYVYRMSW-UHFFFAOYSA-N 279.373 0.297 0 40 CCAB CCCNc1ncc(CNCCCNCCO)cn1 62718467 QPNFNLOJNVDFHH-UHFFFAOYSA-N 267.377 0.360 0 40 CCAB C/C(O)=C(/C(=O)NC[C@H]1CCCO1)C1=NCCN1 103593955 VIILOWJLOGETEW-URLRMUCDSA-N 253.302 0.115 0 40 CCAB O=C(O)C[C@H](NC(=O)Cc1ccc(F)cc1F)C(=O)O 59984125 KSDPNTITVMDTOU-VIFPVBQESA-N 287.218 0.551 0 40 CCAB O=C(NC1CC1)C1CCN(c2ccc3nncn3n2)CC1 28098404 GWMGMDOLVSPGJH-UHFFFAOYSA-N 286.339 0.619 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)N[C@H](C)Cn1ccnc1 49153410 OCHKZEJMSQEFNV-TXEJJXNPSA-N 276.344 0.856 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)N1CCO[C@H](C(=O)O)C1 49864886 CIYZBURXNDTKHK-JQWIXIFHSA-N 279.292 0.766 0 40 CCAB CCOC(=O)CNC(=S)N[C@H](C(=O)NC)C(C)(C)C 5472844 WHCZUAKAMYGPCZ-SECBINFHSA-N 289.401 0.174 0 40 CCAB O=C(NCCN1CCN(C(=O)C2CC2)CC1)C1CCC1 96404867 TXPQWOGRQXEBDP-UHFFFAOYSA-N 279.384 0.457 0 40 CCAB CCNC(=O)NC(=O)CN1CCC[C@H]1CN1CCCCC1 69077873 AEGNUKHVCYAQGK-ZDUSSCGKSA-N 296.415 0.782 0 40 CCAB CC(C)(C)OC(=O)N1CCO[C@@]2(CNCCOC2)C1 91303536 UKHJZGXMSBYRMO-ZDUSSCGKSA-N 272.345 0.612 0 40 CCAB in-vitro CC1CCN(C(=O)[C@H](C)N(C)CC(=O)N(C)C)CC1 72701363 XTFWPTNGXJESMP-LBPRGKRZSA-N 269.389 0.653 0 40 CCAB CCCn1nnnc1CN1C(=O)N[C@](CC)(C(C)C)C1=O 69627294 KGQBMMOMGQVQJK-CYBMUJFWSA-N 294.359 0.940 0 40 CCAB CN(C)CCN(CCN(C)C)C(=O)NCc1ccncc1 69970332 ITHWJIMHSRKHFX-UHFFFAOYSA-N 293.415 0.716 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)C[C@H](C)OC)CC1 69950954 DGTTYMBHYWSJSS-NWDGAFQWSA-N 258.362 0.327 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)CCCn1cncn1)C2 72279430 LWMFNPVTCWKHKQ-LBPRGKRZSA-N 288.355 0.694 0 40 CCAB CC[C@H](C)[C@@H](CO)NC(=O)c1ccc(OC)nn1 95983335 DPMSXLZZTXKUEE-WCBMZHEXSA-N 253.302 0.622 0 40 CCAB COC(=O)[C@@H]1CN(Cc2cc(C)on2)C[C@@H](C)O1 89604860 PHZSRCQTLXTWHI-KOLCDFICSA-N 254.286 0.745 0 40 CCAB Cc1cc(C(=O)N2CCO[C@@H](c3nc(C)n[nH]3)C2)[nH]n1 76045215 AJQICINQWILINM-SNVBAGLBSA-N 276.300 0.358 0 40 CCAB COc1ccc(-n2c(=O)[nH]c(C)c(CC(=O)O)c2=O)cc1 20156501 KRIWCOFJAOEZQZ-UHFFFAOYSA-N 290.275 0.470 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 218249139 KHRKXHRBEPVVQH-GRYCIOLGSA-N 254.355 0.162 0 40 CCAB COCCc1nnc(NC(=O)c2nc[nH]n2)s1 33580539 MYKFCMRMURLPNG-UHFFFAOYSA-N 254.275 0.097 0 40 CCAB CNC(=O)c1cccc([C@H]2CNCCN2C(C)=O)c1 72344377 WFRHBOHVKODODC-CYBMUJFWSA-N 261.325 0.539 0 40 CCAB Clc1c(N2CCOCC2)cnnc1N1CCNCC1 217514341 YRBXCGJCGKLZNF-UHFFFAOYSA-N 283.763 0.376 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1cc(F)ccc1C 42646101 BLXRGSHHVHTDQQ-SNVBAGLBSA-N 268.288 0.960 0 40 CCAB CNC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 224338678 VKUJJJGAVKJQSY-SNVBAGLBSA-N 256.327 0.365 0 40 CCAB CNC(=O)CCNC(=O)c1cn(-c2ccc(F)cc2)cn1 226753758 IAYKHHFYRUDRCJ-UHFFFAOYSA-N 290.298 0.877 0 40 CCAB CNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(C)C2 96251120 OKNKSWHYTIDFOI-BXUZGUMPSA-N 275.356 0.123 0 40 CCAB COc1cc(NC[C@H]2Cn3nnc(C)c3CO2)ncn1 96069266 POXIRXLXMDKUFV-VIFPVBQESA-N 276.300 0.396 0 40 CCAB CN1Cc2cncn2C[C@@H](COCC(=O)N2CCCC2)C1 96218454 MVRSJWOGFOCNOH-ZDUSSCGKSA-N 292.383 0.584 0 40 CCAB CCCNC(=O)Cn1c(C)nn(C(C)(C)C)c1=O 96499907 DMEQAPMDIOFKCT-UHFFFAOYSA-N 254.334 0.634 0 40 CCAB CN(C)C(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1 96181696 UHGPNSOSXONHTP-STQMWFEESA-N 280.299 0.812 0 40 CCAB Cc1nc(C)c2c(n1)CCN(S(C)(=O)=O)CC2 96083773 BTNUQJPDCKXUQJ-UHFFFAOYSA-N 255.343 0.454 0 40 CCAB Cc1oncc1C(=O)N[C@H]1CCc2c(ccc(=O)n2C)C1 96086839 BZJNZICVBIPIHD-NSHDSACASA-N 287.319 0.969 0 40 CCAB C[C@H]1CN(c2ncc(Cl)cn2)CCN1S(C)(=O)=O 96493921 DAXOIUFBHALICA-QMMMGPOBSA-N 290.776 0.600 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)C(=O)O 242718325 XJTYOEJIKVMSHZ-FXPVBKGRSA-N 289.740 0.633 0 40 CCAB CN1CCN2[C@@H](C1)CN(Cc1ccccc1)C[C@@]2(C)CO 253403602 QEVFLPYCTMALKI-IRXDYDNUSA-N 289.423 0.869 0 40 CCAB biogenic,in-vitro Cc1c[nH]c([C@H]2COCCN2C(=O)c2cncnc2)n1 257328435 XFQAQLDMKFFAJN-LLVKDONJSA-N 273.296 0.722 0 40 CCAB OC1(CN2CCC(O)(c3cccnc3)CC2)CCOCC1 257215979 CSNRABLDDRLILR-UHFFFAOYSA-N 292.379 0.907 0 40 CCAB CCOCC(=O)N1CC(S(=O)(=O)CC(C)C)C1 96121944 NZFBLXCQQDCVPM-UHFFFAOYSA-N 263.359 0.305 0 40 CCAB COCCNC(=O)C[C@H]1CN(C(C)=O)Cc2cccn2C1 585099047 GSZZHZSBJPJXIF-CYBMUJFWSA-N 293.367 0.619 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncnc4[nH]ccc34)C[C@@H]2C1=O 866164623 UQTGOLFELVDSHW-DTORHVGOSA-N 271.280 0.009 0 40 CCAB O=C(Nc1cnc(N2CCOCC2)nc1)[C@@H]1CCCO1 85555674 ZHWUOQAVPHWRJI-NSHDSACASA-N 278.312 0.431 0 40 CCAB CO[C@H]1CN(C(=O)c2cc(C(C)C)on2)C[C@@H]1CC(N)=O 1615082714 JNWPUZQFTWKFJL-CABZTGNLSA-N 295.339 0.760 0 40 CCAB CO[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@H](O)CO 395600 GWIJXRQWFMLKAN-LVEVGFFFSA-N 274.313 0.155 0 40 CCAB Cn1c(=O)c2c(Cl)cc(Cl)nc2n(C)c1=O 2564966 HWGWJQDKIPMHLU-UHFFFAOYSA-N 260.080 0.939 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CC[C@H]1CCCN1C 121125720 CIHCHNYUHYIZCW-UTUOFQBUSA-N 256.346 0.079 0 40 CCAB COCCNS(=O)(=O)c1cc(C(=O)OC)ccc1C 32770741 RFWPDASFYMDRRS-UHFFFAOYSA-N 287.337 0.706 0 40 CCAB CN1C[C@]2(CCN(Cc3cccnc3)C2)COCC1=O 2037980967 OYEZANWOEIKZDH-HNNXBMFYSA-N 275.352 0.762 0 40 CCAB CCOC(=O)Cn1nc(C)cc1NC(=O)c1cnccn1 4770028 SHPVUAXLATTXNS-UHFFFAOYSA-N 289.295 0.797 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)Nc1ncccc1O 575620338 PTQQUWCNPLMFKE-UHFFFAOYSA-N 286.291 0.860 0 40 CCAB CC(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 30599169 FRYPKROHJJBJLR-UHFFFAOYSA-N 285.351 0.876 0 40 CCAB CCC[C@H]1C[C@](C)(C(=O)Cn2nc(O)ccc2=O)OC1=O 181048 OYHXDPMAFYHDNG-LKFCYVNXSA-N 294.307 0.640 0 40 CCAB CCOc1ccccc1N1CCN(C(=O)CN)CC1 40858938 GAKGADBUIOMUOI-UHFFFAOYSA-N 263.341 0.693 0 40 CCAB CC[C@@H](CNC(=O)c1nccnc1N)N1CCCC1 32660063 GQJFTLHNNFPTCO-JTQLQIEISA-N 263.345 0.663 0 40 CCAB NC[C@H]1CN(C(=O)c2c(F)cccc2F)CCO1 41161812 AIVGKFUXCRENLY-QMMMGPOBSA-N 256.252 0.765 0 40 CCAB O=C(NCCCn1cncn1)[C@@H]1COc2ccccc2O1 41862146 RCLVAOCSACXHQT-ZDUSSCGKSA-N 288.307 0.624 0 40 CCAB C[C@H](C(N)=O)S(=O)(=O)Cc1ccc(-n2cccn2)cc1 78758100 IAKKTCZMCDSIMF-SNVBAGLBSA-N 293.348 0.661 0 40 CCAB Cc1cc(C)cc(OCCN(C)C(=O)CNC(N)=O)c1 8987224 BINRRXMQTDGIIC-UHFFFAOYSA-N 279.340 0.809 0 40 CCAB CC(C)c1n[nH]c([C@@H]2CN(C(=O)c3cnc[nH]3)CCO2)n1 78889032 CSCCFRJRLYUNIA-JTQLQIEISA-N 290.327 0.865 0 40 CCAB Cn1ccnc1C(=O)N[C@H]1CCCCC[C@H]1C(N)=O 79097466 LTLLDFZXHBPOCA-ZJUUUORDSA-N 264.329 0.584 0 40 CCAB Nc1nccnc1C(=O)NCc1cn2ccccc2n1 22467857 ADEPVEOFRGJMPV-UHFFFAOYSA-N 268.280 0.637 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)[C@H]3C[C@@H](O)CN3)ccc12 2386749 PCWCKAVECMRKHV-ZYHUDNBSSA-N 288.303 0.763 0 40 CCAB Cn1cc(CNC(=O)Cn2nnc(-c3ccccc3)n2)cn1 2787873 JLXJFCUWIUJOCP-UHFFFAOYSA-N 297.322 0.390 0 40 CCAB CC1(C)O[C@@H]2CO[C@]3(CN)OC(C)(C)O[C@@H]3[C@@H]2O1 3851464 VLUAPWWRTMJKAJ-MFYTUXHUSA-N 259.302 0.343 0 40 CCAB C[C@H](OC(=O)CN(C)c1ncccn1)C(=O)NC(C)(C)C 23173616 ZNNIEEBMHPNYQN-JTQLQIEISA-N 294.355 0.759 0 40 CCAB O=c1cc(CSc2nnc(C3CC3)o2)nc(CO)[nH]1 57279652 FZQIBIVCCGWXMU-UHFFFAOYSA-N 280.309 0.815 0 40 CCAB O=C(CCn1cncn1)NC[C@H]1Cc2ccccc2O1 19375154 WVRMEYVSRQSSGF-GFCCVEGCSA-N 272.308 0.788 0 40 CCAB CN(Cc1ccccc1)C(=O)CN1CCCC[C@@H]1C(N)=O 44871247 UXTXDVNJFQPMTO-CQSZACIVSA-N 289.379 0.985 0 40 CCAB CCCNC(=O)[C@@H](C)S(=O)(=O)c1ccccn1 44946840 ACXYRXXSXIYIBK-SECBINFHSA-N 256.327 0.770 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)S(=O)(=O)c1ccccn1 44946903 DIBCRZUMPZWYSW-JTQLQIEISA-N 284.337 0.103 0 40 CCAB O=C(C[C@@H]1Sc2ccccc2NC1=O)NCCO 2171257 CEXOUVWHXWXOFU-JTQLQIEISA-N 266.322 0.598 0 40 CCAB COCCN1C[C@H](C(=O)Nc2cccnc2OC)CC1=O 48367046 UNCSUIFUUVFLKS-SNVBAGLBSA-N 293.323 0.524 0 40 CCAB CONC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1 58835207 CXKKSXYOIJUSMP-UHFFFAOYSA-N 279.271 0.982 0 40 CCAB COc1ccc(C)cc1-n1nnnc1S[C@H](C)C(N)=O 3491590 ZTSLVLXBAGTVAT-MRVPVSSYSA-N 293.352 0.945 0 40 CCAB O=C(O)C[C@@H](NC(=O)Cc1ccc(F)cc1F)C(=O)O 59942614 KSDPNTITVMDTOU-SECBINFHSA-N 287.218 0.551 0 40 CCAB O=C(NCc1nnc2ccccn12)[C@@H]1CC(=O)N(C2CC2)C1 29520232 YURYAGFXHRXSPU-SNVBAGLBSA-N 299.334 0.356 0 40 CCAB CCn1cc(C(=O)Nc2cnn(CC)c2C(N)=O)cn1 2781261 FEYWVLFSVTZKOK-UHFFFAOYSA-N 276.300 0.471 0 40 CCAB CC(C)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 13479714 NBINFMFHODHQHK-VWMGYNLJSA-N 251.282 0.509 0 40 CCAB Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)n(C)n1 65490861 RXDUSIZRCMPCRA-UHFFFAOYSA-N 274.324 0.964 0 40 CCAB C[C@@H]1C[C@H](C2=CNC(=S)N[C@@H]2C)NC(=S)N1 4477959 KGFDXEKNVFNYPZ-ATRFCDNQSA-N 256.400 0.361 0 40 CCAB CC(C)n1cnc(S(=O)(=O)N2CCCN(C)CC2)c1 91028471 YPMRJFAEEBCGAN-UHFFFAOYSA-N 286.401 0.790 0 40 CCAB CCNC(=O)CN(CC)S(=O)(=O)c1ccccc1 16681674 FUAZRTDNIOPLCW-UHFFFAOYSA-N 270.354 0.833 0 40 CCAB CC(C)Cc1cc(C(=O)N[C@@H](C(N)=O)C(C)C)[nH]n1 71885828 OXHUTEKILIRYHP-LLVKDONJSA-N 266.345 0.848 0 40 CCAB C[C@H](C(=O)NC[C@H]1CCCO1)N1CC(n2cccn2)C1 71879042 GSRGNIUEFQXYPQ-DGCLKSJQSA-N 278.356 0.424 0 40 CCAB CCOCCN1CCN(CCC(=O)N(C)C)CC1 69627337 QWRZXTMJCHPWOA-UHFFFAOYSA-N 257.378 0.119 0 40 CCAB Cc1nc(C(=O)N2CCOC[C@H]2C(=O)O)cs1 88375674 WOZAQBYRXUZPCL-QMMMGPOBSA-N 256.283 0.377 0 40 CCAB C[C@H]1CN(C(=O)NCc2nnc3n2CCC3)C[C@@H](C)O1 89930268 HKFIATKXEKRIBA-AOOOYVTPSA-N 279.344 0.543 0 40 CCAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)NCCCN1CCOCC1 72404634 SJEAULMJXGAFAC-WDEREUQCSA-N 284.356 0.182 0 40 CCAB CNC(=O)c1cccc(C(=O)Nc2nncn2C)c1 95943475 IPVISILJEPGUNM-UHFFFAOYSA-N 259.269 0.427 0 40 CCAB C[C@H]1CCCCN1S(=O)(=O)N(C)CC(=O)O 20257659 DUAGEAHHISHUQP-QMMMGPOBSA-N 250.320 0.122 0 40 CCAB Cc1cc(CCC(N)=O)cc(C2CCN(CCO)CC2)n1 72382835 OJZNAGSIALLICM-UHFFFAOYSA-N 291.395 0.980 0 40 CCAB CCCC(=O)NC1CCN(CC(=O)N(C)C)CC1 78462491 MISJOZXVGOTLOE-UHFFFAOYSA-N 255.362 0.455 0 40 CCAB O=S(=O)(N[C@H]1CCc2ccccc21)N1CCOCC1 48412099 OSRSUQCLEAWARX-ZDUSSCGKSA-N 282.365 0.841 0 40 CCAB CNC(=O)[C@@H](NCCO[C@@H]1CCCCO1)C(C)C 193089278 KIQVDMPDDPKSJG-NEPJUHHUSA-N 258.362 0.890 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)OCCCCCCO 40167940 FZTJXAVLDMOQGN-LLVKDONJSA-N 293.385 0.700 0 40 CCAB O=C([C@@H]1C[C@]2(CCCNC2)CO1)N1CCOCC1 96224853 GWGXUSFCMLXYGN-AAEUAGOBSA-N 254.330 0.004 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(N)cc1 96525192 UXLMRMIQXRVDMT-WDEREUQCSA-N 258.343 0.064 0 40 CCAB CCNC(=O)[C@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 96510347 NOBAGEUEQWTVSL-VHSXEESVSA-N 271.361 0.625 0 40 CCAB CC(C)(C)OC(=O)CN[C@@H]1CCCN(CC(=O)O)C1 98181602 AAIVPTPBNOYPFV-SNVBAGLBSA-N 272.345 0.467 0 40 CCAB O=C(c1cscn1)N1C[C@@H]2CN([C@@H]3CCOC3)C[C@@H]2C1 96161813 RTFCAZNHVKLPPF-GRYCIOLGSA-N 293.392 0.936 0 40 CCAB COc1ccc(C)cc1CC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O 257263854 LRTHXFAAHBSKOD-LALPHHSUSA-N 279.336 0.547 0 40 CCAB COC(=O)c1cn(C)nc1COCCN1CCOCC1 575440960 PPEDEZHFEQACFE-UHFFFAOYSA-N 283.328 0.056 0 40 CCAB C[C@@H](Cn1cccn1)NCCN1C(=O)NC(C)(C)C1=O 69387285 RYDZRCOCTHSEHZ-JTQLQIEISA-N 279.344 0.192 0 40 CCAB Cc1ccc(C)c(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 15627895 VCFWNEIUJVWRAK-UHFFFAOYSA-N 273.292 0.792 0 40 CCAB O=S(=O)(Nc1cnn([C@H]2CCOC2)c1)C1CC1 96123269 GGDZAYVQWJPEKA-VIFPVBQESA-N 257.315 0.749 0 40 CCAB COC[C@@H]1CCCN(Cc2nc(N)nc(N(C)C)n2)C1 79090928 DPXWLPXROPBOFY-SNVBAGLBSA-N 280.376 0.378 0 40 CCAB O=C(c1ccco1)N1CCN(c2ccc3nnnn3n2)CC1 12978098 MBXFSBBYCJWJIM-UHFFFAOYSA-N 299.294 0.075 0 40 CCAB Cc1ncc(C(=O)N2CC[C@H](C(=O)N(C)C)C2)c(C)n1 19745487 GQOQNYPUYBDECT-NSHDSACASA-N 276.340 0.644 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ncnc3c2CCC3)CCO1 1889065324 HBTYOYVJJBFAJN-CYBMUJFWSA-N 288.351 0.449 0 40 CCAB O=C1CC[C@H](N2Cc3cccc(F)c3C2=O)C(=O)N1 1857523838 CRERMPWPVMFLPT-VIFPVBQESA-N 262.240 0.587 0 40 CCAB CN1C[C@H]2CN(Cc3ccnn3C)CC[C@@H]2OCC1=O 2037980845 KABLUXHUNDWLLB-AAEUAGOBSA-N 278.356 0.099 0 40 CCAB CN1CCCC[C@@]2(CN(C(=O)C3CC3)CCO2)C1=O 2037984204 UDACKPRRHCLBQW-CQSZACIVSA-N 266.341 0.636 0 40 CCAB CN(CC1CCNCC1)c1ncnc2c1cnn2C 94043263 OCWFTQZKUOYUGA-UHFFFAOYSA-N 260.345 0.799 0 40 CCAB Cc1nc(C(=O)N2CCC3(CC2)CNC(=O)CO3)cs1 1565544257 HAVWNGXSXGBKOA-UHFFFAOYSA-N 295.364 0.573 0 40 CCAB CC12CN3CN(C1)CC(C)(C3)C21NC(=O)N=C1O 19324829 HSKQVXJTYWPPFQ-UHFFFAOYSA-N 250.302 0.020 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccn3)C[C@]23C=C[C@H]1O3 3882730 XSEHIJHACSPQOL-NWJSVONSSA-N 286.287 0.448 0 40 CCAB CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100012480 VJRHTNSLYDVIAG-LADJIXMOSA-N 263.293 0.903 0 40 CCAB C[C@H](CNC(=O)NCc1ccco1)N1CCOCC1 40513528 LVOHNZBCFRLHJG-LLVKDONJSA-N 267.329 0.800 0 40 CCAB CCNC(=O)C1=C(O)c2sccc2N(C)S1(=O)=O 100911003 UNCUYPNUFXULNQ-UHFFFAOYSA-N 288.350 0.890 0 40 CCAB CN(CC(N)=O)CC(=O)N(Cc1ccccc1)C1CC1 51827911 IDONMHMIJQNNBF-UHFFFAOYSA-N 275.352 0.595 0 40 CCAB CCOC(=O)[C@@H]1C[C@@H](C(=O)OCC)[C@](C)(O)CC1=O 493068 MFZCOZQVWJIXPD-VYUIOLGVSA-N 272.297 0.459 0 40 CCAB COC(=O)CSc1nnnn1-c1ccccc1O 107931 OLKTZGHSLYOTEI-UHFFFAOYSA-N 266.282 0.633 0 40 CCAB CC(=O)NC[C@@H]1CN(c2ccnc(C)n2)CCO1 78267636 DXZJIOWYRINQJH-LLVKDONJSA-N 250.302 0.126 0 40 CCAB NC(=O)c1cccc(C(=O)NCc2nnc3ccccn23)c1 23056032 ZWEKUAKLBOKWNF-UHFFFAOYSA-N 295.302 0.758 0 40 CCAB CCC(=O)O[C@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)CC 4792220 OYHMRANBYBXHGV-ZTCHHREXSA-N 258.270 0.428 0 40 CCAB O=C(O)c1ccc(-n2cnc3c(=O)[nH]cnc32)cc1 4822306 ARBHGPBBAJANFA-UHFFFAOYSA-N 256.221 0.807 0 40 CCAB C[C@@H](NNC(=S)N1CCCC1)c1cccc[n+]1[O-] 6443330 ADJJVHOMXIPDMA-SNVBAGLBSA-N 266.370 0.856 0 40 CCAB C[C@H](NC(=O)[C@@H](C)NC(=O)c1ccccc1)C(=O)O 3156307 IOKQHWCEKSZZKP-BDAKNGLRSA-N 264.281 0.394 0 40 CCAB C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCOCC1 24045498 ZEIWSMKFHQPFPX-SNVBAGLBSA-N 277.324 0.445 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(Cc3ccccn3)C2)C1=O 84597406 IOPWIMFYZQZCIN-HNNXBMFYSA-N 288.351 0.986 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)[C@H](C)n1cncn1 106557879 BIKMOQOVCBNZLF-WDEREUQCSA-N 251.334 0.440 0 40 CCAB CCOC(=O)c1c(NC(C)=O)oc(=O)c2nnsc12 1417044 WLPPKKJLGSYKFO-UHFFFAOYSA-N 283.265 0.780 0 40 CCAB COCCOCC(=O)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 110661377 JPRTWLPZLDXMDL-SOUVJXGZSA-N 296.411 0.982 0 40 CCAB CS(=O)(=O)Oc1ccc(OS(C)(=O)=O)cc1 2023759 BJOJAFLAKYWAAQ-UHFFFAOYSA-N 266.296 0.363 0 40 CCAB CCO[C@H](C)C(=O)NC1CCN(S(=O)(=O)CC)CC1 58169182 GPGIHWMIFYHFQO-SNVBAGLBSA-N 292.401 0.342 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@H]2C)cc1 44915513 AMPPPRNUYVSZOY-SNVBAGLBSA-N 298.364 0.456 0 40 CCAB O=C(c1cnccn1)N1CCCN(C[C@H]2CCCO2)CC1 44911323 JHNSAZLAJJCEIE-CYBMUJFWSA-N 290.367 0.804 0 40 CCAB Cc1cc(C)c(NC(=O)CNS(=O)(=O)N(C)C)c(C)c1 27976268 VPMBRTIIRQQPJS-UHFFFAOYSA-N 299.396 0.946 0 40 CCAB COC[C@](C)(O)CNc1ccc(-n2ccc(C)n2)nn1 95399236 JVOAQKKJOXWYKN-CYBMUJFWSA-N 277.328 0.780 0 40 CCAB COC(=O)c1sccc1NS(=O)(=O)N(C)C 36818221 NRQREBMMKUBPFF-UHFFFAOYSA-N 264.328 0.753 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)C[C@@H](C)O1 46760412 IJQYCCXFEPZRJP-KKOKHZNYSA-N 292.401 0.450 0 40 CCAB CCc1c(COC)nc(N2CCN(CC)CC2)[nH]c1=O 22448395 PFRCFTBWWMJFIJ-UHFFFAOYSA-N 280.372 0.621 0 40 CCAB COC[C@H](C)N(C)C(=O)c1cnc2sccn2c1=O 65449467 NNCNJUACVWDYOE-QMMMGPOBSA-N 281.337 0.863 0 40 CCAB CC1=NN(C(=O)c2ccn[nH]2)[C@@](O)(C(F)(F)F)C1 6395151 YNBNQBWJPMZEDG-QMMMGPOBSA-N 262.191 0.882 0 40 CCAB CCNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC(C)(C)C 65627064 NWVCLUGEXHRHDF-NSHDSACASA-N 297.399 0.666 0 40 CCAB CN(C)C(=O)CCSC(=S)N1CCOCC1 4740867 WPRGMPIOGLNCOH-UHFFFAOYSA-N 262.400 0.815 0 40 CCAB Cn1c(CNC(=O)/C=C/c2ccccc2)cc(=O)n(C)c1=O 6756609 YTWDHHOAGDZMHI-CMDGGOBGSA-N 299.330 0.414 0 40 CCAB O=C(Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1 5900014 IIAOMJPEQNIIDO-NSHDSACASA-N 253.323 0.532 0 40 CCAB O[C@@H](CN1CCOCC1)Cn1cnc2ccccc21 19874999 QCICEPWMGABCQF-LBPRGKRZSA-N 261.325 0.729 0 40 CCAB C[C@@H]1CC(=O)c2cnc3c(c2C1)c(=O)n(C)c(=O)n3C 19818766 CHVOTLGCJGIGDA-ZETCQYMHSA-N 273.292 0.397 0 40 CCAB CCOCCN1CCN(CCn2cncn2)C[C@H]1CC 71864826 VWIICYCITHGUAD-CQSZACIVSA-N 281.404 0.711 0 40 CCAB O=C(NNC(=O)C1CCC1)c1ccnc(C2CC2)n1 69707496 MYPQEEBIYHKPQD-UHFFFAOYSA-N 260.297 0.915 0 40 CCAB COC(=O)N1CCN([C@H](C)C(=O)Nc2ncccn2)CC1 72271182 ZUPQUPZPGOQRPC-SNVBAGLBSA-N 293.327 0.188 0 40 CCAB CC(=O)NC[C@H]1CN(C(=O)Nc2cccnc2)CCO1 95960196 WSNLWRSGSGAJIQ-LBPRGKRZSA-N 278.312 0.450 0 40 CCAB O=C1NC[C@H](C(=O)NCc2ccsc2-n2cccc2)N1 89878818 RTKBFKUODIDYTB-SNVBAGLBSA-N 290.348 0.836 0 40 CCAB C[C@@H](NCc1ccccc1OCC(=O)O)C(=O)O 62716871 ZAQQZOZJABXMTO-MRVPVSSYSA-N 253.254 0.713 0 40 CCAB COC[C@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218076273 AKKUXXIJJDOKPQ-AGIUHOORSA-N 285.365 0.550 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(c3ccccc3O)[C@H]2C1 217415129 GVLKYQXLIOABSH-CBAPKCEASA-N 284.362 0.252 0 40 CCAB NC(=O)C1CCN(c2cncc(C3CCNCC3)n2)CC1 72364946 OFHZZHVADPHRJG-UHFFFAOYSA-N 289.383 0.645 0 40 CCAB CCOC(=O)[C@@H]1CC(=O)N(CCCN2CCOCC2)C1 45958434 FXPWPGYVGBEQRM-GFCCVEGCSA-N 284.356 0.120 0 40 CCAB C1C[C@@H]2NCCN(CCCN3CCOCC3)[C@H]2C1 225715300 ORVCYWITVZBLMC-KBPBESRZSA-N 253.390 0.535 0 40 CCAB NC(=O)C(=O)NC[C@H](O)c1csc2ccccc12 225698759 RVDGLVXSGHORKK-VIFPVBQESA-N 264.306 0.536 0 40 CCAB CCc1ccc(-n2ncc3c(=O)n(N)cnc32)cc1 85397936 HXLXVGLIOSAQEC-UHFFFAOYSA-N 255.281 0.858 0 40 CCAB COCCCNC(=O)c1c(O)n2cc(C)ccc2nc1=O 226821671 CXSVVWHQMQAXJV-UHFFFAOYSA-N 291.307 0.475 0 40 CCAB Cc1nnc([C@H]2CO[C@@H]3CN(c4ncccn4)C[C@@H]32)o1 96216036 BCKIYBLJCZWTPW-OUAUKWLOSA-N 273.296 0.787 0 40 CCAB C[C@@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@H](C(N)=O)O1 96470770 OXLZZZPRPZPODD-ZWNOBZJWSA-N 294.326 0.860 0 40 CCAB Cc1cnc(C(=O)NC[C@H]2OCCc3cn(C)nc32)cn1 96044274 MRYAXGDXFQUMNZ-GFCCVEGCSA-N 287.323 0.562 0 40 CCAB O=C(O)CN1CCn2nc(-c3ccco3)cc2C1=O 96517216 FFGAAOWBLCYRTI-UHFFFAOYSA-N 261.237 0.684 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1cccc2c1OCCO2 257283735 OZRJSCVJSUPPMA-NQBHXWOUSA-N 293.319 0.462 0 40 CCAB CN(C)C(=O)CN1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1 257267387 MHCCHNUEANZDKZ-HOCLYGCPSA-N 292.379 0.979 0 40 CCAB Cc1ccnc([C@H]2CCN(C(=O)CN3CCOCC3)C2)n1 257289577 PZGXNKSCDJNCKO-ZDUSSCGKSA-N 290.367 0.433 0 40 CCAB COCCNC(=O)C(=O)NCC[C@H](O)c1cc(C)oc1C 85561915 YJDPDJPIPFINJW-LBPRGKRZSA-N 298.339 0.199 0 40 CCAB CCCCNC(=O)[C@@H](C)N1CCN(c2nc[nH]n2)CC1 585142320 SXCQPOJPBHCWNS-LLVKDONJSA-N 280.376 0.232 0 40 CCAB CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3ccsc3)C[C@H]12 585108919 DKHTYNSUSNCQTC-VHSXEESVSA-N 293.348 0.663 0 40 CCAB CNC(=O)C[C@H]1CN(C(=O)C2CC(F)C2)Cc2ccnn21 585095355 QSFRZZXWDCRMHC-CBINBANVSA-N 294.330 0.651 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N2CCCCCC2)C[C@@H](C)N1 70076746 XHEBUVRUOSTNTK-VXGBXAGGSA-N 275.418 0.789 0 40 CCAB Cc1nc(CNc2ccccc2C(=O)NCCO)no1 95964696 CGLXAKPMASDRRD-UHFFFAOYSA-N 276.296 0.712 0 40 CCAB CNC(=O)[C@H](C)CN(C)[C@@H](C)C(=O)NCC(F)(F)F 95430736 BBEAQNFQBMDESV-SFYZADRCSA-N 283.294 0.367 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(Cc2ncc[nH]2)CCO1 205678872 HKLRFVXPRSQLIM-GFCCVEGCSA-N 252.318 0.089 0 40 CCAB CN([C@@H]1CCN(c2ncc(Cl)cn2)C1)S(C)(=O)=O 1888843649 NDBAHNNMTUOACA-SECBINFHSA-N 290.776 0.600 0 40 CCAB COc1nc(S(C)(=O)=O)ncc1Br 214688048 QXSYMXDJTNSVCR-UHFFFAOYSA-N 267.104 0.651 0 40 CCAB CCOC(=O)[C@@H](N)Cc1cnc(SC(=O)O)[nH]1 1570007138 HZQGWJDORDFUDL-LURJTMIESA-N 259.287 0.613 0 40 CCAB CC1(C)O[C@@H]2CO[C@]3(CNO)OC(C)(C)O[C@@H]3[C@@H]2O1 5741952 NYZLPOJPONCKGW-MFYTUXHUSA-N 275.301 0.363 0 40 CCAB O=S(=O)(NCCCn1cncn1)c1ccccc1 34123734 YGDHXQGLRFJJOK-UHFFFAOYSA-N 266.326 0.647 0 40 CCAB O=C(NCCn1ncccc1=O)c1cc(-c2ccco2)n[nH]1 36709866 LCQNQJTWEJHJFQ-UHFFFAOYSA-N 299.290 0.656 0 40 CCAB O=C(NCc1ccsc1)C(=O)NC[C@H]1CCCO1 49511694 YCLGEYPBBTVJKU-SNVBAGLBSA-N 268.338 0.660 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@H](Oc2ncccn2)C1 575614313 ZBLSRQOCPLHDOK-JTQLQIEISA-N 286.357 0.126 0 40 CCAB COC[C@@](C)(CNS(=O)(=O)c1cccnc1)OC 618255595 TVOHLVXBBBPAPZ-LLVKDONJSA-N 274.342 0.411 0 40 CCAB C[C@@H](C(=O)N1CCCC[C@@H]1C(=O)O)n1cncn1 20258908 HGZVCSKNKZNFBY-DTWKUNHWSA-N 252.274 0.305 0 40 CCAB CN1CCN(C(=O)CCNC(=O)Nc2ccccc2)CC1 40457507 CTPDZVADSNNEMZ-UHFFFAOYSA-N 290.367 0.972 0 40 CCAB O=C(N[C@@H]1CCCN(c2ncccn2)C1)c1cnccn1 40553686 VUWOCYNQDFOKSW-LLVKDONJSA-N 284.323 0.665 0 40 CCAB C[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccccn1 32768505 ZPIGXTWUSXNYQH-ZJUUUORDSA-N 268.338 0.694 0 40 CCAB NC[C@H]1CN(S(=O)(=O)c2cccc(F)c2)CCO1 41161942 VJZSJLCBXVDMPA-JTQLQIEISA-N 274.317 0.174 0 40 CCAB CS(=O)(=O)NCCNC(=O)N[C@@H]1CCc2ccccc21 32803193 NOINSZXWYZUECT-GFCCVEGCSA-N 297.380 0.522 0 40 CCAB Cc1ccc(F)c(C(=O)N2CCO[C@H](CN)C2)c1 52980554 RSNQGUUBUKIOOW-SNVBAGLBSA-N 252.289 0.934 0 40 CCAB O=C1N[C@@]2(O)C(=O)c3ccccc3[C@@]2(O)N1c1ccccc1 198015 WSQGLYYNQDZURT-CVEARBPZSA-N 296.282 0.946 0 40 CCAB C[C@H]1CCCN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1 527048 IZUKVRFMFXCYCK-VIFPVBQESA-N 291.355 0.192 0 40 CCAB COC[C@@H]1CCCN(CC(=O)Nc2nncs2)C1 79090961 UQPFYTIMCVPNFG-SECBINFHSA-N 270.358 0.835 0 40 CCAB COc1ccc([C@@H](CO)CC(=O)NCCN(C)C)cc1 2033624 DBWBJYRIRDZYAD-CYBMUJFWSA-N 280.368 0.839 0 40 CCAB CN1CCN(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)CC1 2772191 WSBAIEJUFXFGTR-QWRGUYRKSA-N 269.345 0.156 0 40 CCAB COc1ccccc1/C=C/C(=O)OCC(=O)NC(N)=O 3299939 JPWBPMWJIZDAIY-VOTSOKGWSA-N 278.264 0.447 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)CN1CCCCCC1=O 42367937 XLBWPIRPBBCYMB-LBPRGKRZSA-N 278.356 0.790 0 40 CCAB Cc1noc(CN2CCN(S(=O)(=O)C(C)C)CC2)n1 1848615478 AZSLJDGZJRSKNH-UHFFFAOYSA-N 288.373 0.234 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(Cc2cccn2C)C1 97051785 VWXDDGPXHMNZGP-GFCCVEGCSA-N 271.386 0.539 0 40 CCAB Cc1sc2ncnc(N3CCN[C@H](C(N)=O)C3)c2c1C 57423099 KDRJSMXCPWPCHU-VIFPVBQESA-N 291.380 0.572 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@@H](N)Cc2ccccc2)C1 37815239 PCCWEWWHAPEJFF-GJZGRUSLSA-N 289.379 0.684 0 40 CCAB Cc1ccc(-c2ccc(=O)n(CC(=O)NC(N)=O)n2)s1 58214342 YRFJRHJZLZECBP-UHFFFAOYSA-N 292.320 0.475 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1Cc1nnnn1C1CC1 45001494 JVORTYGMXHMJGI-SNVBAGLBSA-N 264.333 0.061 0 40 CCAB CCc1nc([C@@H]2CCCN2C(=O)c2nccnc2N)no1 72299629 WOZUISMKJWSKSP-QMMMGPOBSA-N 288.311 0.982 0 40 CCAB C[C@@H](NC(=O)C1=NN(C)C(=O)CC1)c1ccccn1 28783625 XWRZPTPRMYLOMI-SECBINFHSA-N 260.297 0.867 0 40 CCAB COCC(=O)Nc1cccc(NS(C)(=O)=O)c1 29160160 JEYLGZTZIHZFCY-UHFFFAOYSA-N 258.299 0.643 0 40 CCAB CCOC(=O)N1CCN(CC(=O)Nc2nccs2)CC1 97589981 GUCKNBHMIPAVSK-UHFFFAOYSA-N 298.368 0.856 0 40 CCAB C[C@@]1(C(=O)NC[C@H]2CCCO2)Oc2cccnc2NC1=O 4051076 MQYAZXSQVIIFKA-OTYXRUKQSA-N 291.307 0.466 0 40 CCAB CC(C)c1ncncc1C(=O)NCCN1CCOCC1 65449039 OKGRSSSXWCDCPH-UHFFFAOYSA-N 278.356 0.662 0 40 CCAB CC(=O)NCCC(=O)N1CCC[C@@H](n2cccn2)C1 65609651 CXJQXGYCESPFNZ-GFCCVEGCSA-N 264.329 0.573 0 40 CCAB COC(CNC(=O)C(=O)Nc1cccc(F)c1)OC 4583710 XWDTZPLNCDBTHW-UHFFFAOYSA-N 270.260 0.499 0 40 CCAB CC[C@H](N[C@H]1CCN(C(=O)C2CC2)C[C@H]1CC)C(N)=O 84736204 CQJSZLUNOZZBAS-WXHSDQCUSA-N 281.400 0.877 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1cc(Cl)c[nH]1 25198939 LILADSJNENZWPE-UHFFFAOYSA-N 271.660 0.377 0 40 CCAB Cc1ccccc1NC(=O)Cn1ccc(=O)[nH]c1=O 15524912 SPXJWICAFGZZIJ-UHFFFAOYSA-N 259.265 0.484 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H](C)N1 70076703 BFVHDIYRBNINMV-GHMZBOCLSA-N 296.392 0.992 0 40 CCAB CN1CCO[C@@H](CNCc2cnn(-c3ccccc3)n2)C1 69570274 ZPARWJMRTBCRSO-HNNXBMFYSA-N 287.367 0.688 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)COCc2ccccc2)C1 71805671 IHYXLMFGFCYCGF-ZDUSSCGKSA-N 276.336 0.927 0 40 CCAB CCOC(=O)NCCNC(=O)N1C[C@H](C)O[C@@H](C)C1 71879966 FRQVGZOGRWDVIC-UWVGGRQHSA-N 273.333 0.551 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)C[C@H]2C=CCC2)CC1 69917817 CQBSKZFZQRPUGX-OLZOCXBDSA-N 252.358 0.868 0 40 CCAB Oc1ccccc1N1CCN(c2ccc3nnnn3n2)CC1 8721423 VROKXNQLVNYQQH-UHFFFAOYSA-N 297.322 0.552 0 40 CCAB NC(=O)[C@@H]1CCCN1Cc1nccn1CC(F)(F)F 71904306 CWEPJYFWOIKNBH-QMMMGPOBSA-N 276.262 0.895 0 40 CCAB O=C(CN1CCN(c2ccccn2)CC1)O[C@H]1CCOC1 95943891 VXFFPOPJTFJQSU-ZDUSSCGKSA-N 291.351 0.536 0 40 CCAB CN(CC(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O 22606552 RVBILSUWEJTZKT-UHFFFAOYSA-N 286.309 0.245 0 40 CCAB Cc1nc(CN2C[C@@H](C)O[C@@H](C(N)=O)C2)oc1C 89558374 LLDGIDNLAMJSKX-GMSGAONNSA-N 253.302 0.366 0 40 CCAB C[C@H](NC(=O)NCc1nnc2n1CCC2)[C@H]1CCCO1 89894352 WSQJWPWIZUKCDD-VHSXEESVSA-N 279.344 0.591 0 40 CCAB CCn1nc(C)c(S(=O)(=O)NC[C@H]2CCCO2)c1C 28577622 HELPIKQKDBLBOX-LLVKDONJSA-N 287.385 0.977 0 40 CCAB CC(C)(C)OC(=O)N1CC(n2cc(CO)nn2)C1 409427056 UELPOPQDPRNXAF-UHFFFAOYSA-N 254.290 0.562 0 40 CCAB COCC(=O)N[C@H]1CCCN(c2ncccn2)CC1 72351154 YGEAUJOPMBPXQW-NSHDSACASA-N 264.329 0.598 0 40 CCAB Cc1c(C(=O)N[C@@H](C)C(=O)N2CCCCC2)cnn1C 72250075 NCGGGHFJBOHOIN-JTQLQIEISA-N 278.356 0.859 0 40 CCAB COC(=O)Cn1nc(-c2cnccn2)nc1-c1cnccn1 40174391 MSKDVLQQOOZSQD-UHFFFAOYSA-N 297.278 0.365 0 40 CCAB O=C(Cn1cccc1)NCCn1nnc2ccccc2c1=O 225797729 MIZWUJBWYKRNDS-UHFFFAOYSA-N 297.318 0.409 0 40 CCAB COC(=O)[C@@H](NCc1nnc(C)n1C)C(C)(C)C 96473779 KOCVUHCXRLPCHU-SNVBAGLBSA-N 254.334 0.801 0 40 CCAB O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1c1cncnc1 96053653 FVJAOYMELRRFOG-JQWIXIFHSA-N 282.307 0.366 0 40 CCAB CC1CCN(C(=O)CCNC(=O)c2ccnn2C)CC1 96192394 QFSKWCFSPZUUGG-UHFFFAOYSA-N 278.356 0.799 0 40 CCAB Cc1ccc(N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)nn1 96200572 CAKGBGHXAOVDHA-STQMWFEESA-N 273.340 0.701 0 40 CCAB CCS(=O)(=O)N1CC[C@@H]2OCCC[C@]2(COC)C1 96039159 OSDHUMNHYPTHNT-NWDGAFQWSA-N 277.386 0.854 0 40 CCAB COc1cc(COC[C@H](O)CN)cc(OC)c1OC 95096209 CHUCYJDINIKAQO-SNVBAGLBSA-N 271.313 0.549 0 40 CCAB COC[C@@H]1CN(C(=O)c2cnn(C)c2)Cc2cncn21 248152257 ULLPPOKXWHVZRR-LBPRGKRZSA-N 275.312 0.460 0 40 CCAB CNc1nccnc1[C@@H]1CN(Cc2cncnc2)CCO1 257340976 ZIIHJTIJUFUFCY-LBPRGKRZSA-N 286.339 0.882 0 40 CCAB CCN(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O 575421494 QTUWFFYXNMDKJI-OLZOCXBDSA-N 287.356 0.806 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 44305390 LJPIXRSIGMFQCW-PHIMTYICSA-N 291.417 0.323 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2 46089308 PMJRJABKYNABCQ-UHFFFAOYSA-N 270.310 0.704 0 40 CCAB O=C(c1ccncc1F)N1C[C@@H](O)[C@H](N2CCCC2)C1 1776001539 ZBMBLXWQRYEPIB-CHWSQXEVSA-N 279.315 0.502 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)c2cc(F)ccc2F)C1 50241798 ZJBYPZOVFYWYCJ-MRVPVSSYSA-N 262.281 0.687 0 40 CCAB O=C(NC1CC1)[C@H]1CN(CCC(F)(F)F)CCO1 1888853142 AYFLYFAQRDZUAH-SECBINFHSA-N 266.263 0.918 0 40 CCAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CO1)C(=O)C2 21297263 RKJOKGHHDGMFPD-RSZHZNHOSA-N 259.327 0.916 0 40 CCAB in-vitro CCCN(C(=O)CCC(=O)O)[C@H]1CCS(=O)(=O)C1 12176466 INCDNHSFELHSRW-VIFPVBQESA-N 277.342 0.277 0 40 CCAB CS(=O)(=O)N1CC=C[C@@H]1C(=O)NCCc1ccccc1 13565352 FORMEGMIVQMLSX-CYBMUJFWSA-N 294.376 0.545 0 40 CCAB CNC(=O)c1cc2c(nc1N)CCN(C(=O)C(C)(C)C)C2 19700608 GGDIFZRZVBOKOC-UHFFFAOYSA-N 290.367 0.954 0 40 CCAB COC[C@H](C)Nc1ccnc2c1c(=O)n(C)c(=O)n2C 22767783 JVSNXKIOMMCTRX-QMMMGPOBSA-N 278.312 0.079 0 40 CCAB CNC(=O)C1CCN(CC(=O)N2CCCC[C@H]2C)CC1 12333951 KIVDFILOCICIPR-GFCCVEGCSA-N 281.400 0.845 0 40 CCAB Cc1cccn2c(=O)cc(CN3CCNCC3)nc12 37389314 DRLOKYCHQVQXBM-UHFFFAOYSA-N 258.325 0.408 0 40 CCAB CN(C)c1ncnc2c1CCN(C(=O)C1CC(O)C1)CC2 1565543158 WVWVAXWCLCNBFP-UHFFFAOYSA-N 290.367 0.241 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)Nc1ccc(C(=O)OC)cc1 9993620 LLXGNZIBEBJSFX-SECBINFHSA-N 294.307 0.563 0 40 CCAB O=C(NC[C@H]1CCCO1)c1cn(CC2CCC2)nn1 1850278497 UQKZIWJTTPKUMJ-LLVKDONJSA-N 264.329 0.987 0 40 CCAB O=C(Cc1ccc(F)cc1F)NCCN1C(=O)COC1=O 575615564 GNEYVWFTQBKSQU-UHFFFAOYSA-N 298.245 0.602 0 40 CCAB CS(=O)(=O)N1CC(Cn2nc3c(cc2=O)CCCC3)C1 585604291 GNRRUVLGYSIPOR-UHFFFAOYSA-N 297.380 0.014 0 40 CCAB CC(C)(C)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1 40215889 GLBWNULAMRLIHM-UHFFFAOYSA-N 299.396 0.974 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)C2CCCC2)C1 40515764 JRVJOIDAGPPRET-NSHDSACASA-N 288.413 0.964 0 40 CCAB O=C(Cn1ncc2ccccc2c1=O)NC[C@@H]1CCOC1 41367510 GPGLSOFMUOKYKK-NSHDSACASA-N 287.319 0.549 0 40 CCAB COc1ccccc1OCCNC(=O)[C@@H]1CCCN1 41377287 FBNXEDHYDXWCMD-NSHDSACASA-N 264.325 0.942 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@H](C)CN1CCOCC1 46885520 IAZYYVFDUNAEPC-SNVBAGLBSA-N 281.356 0.671 0 40 CCAB CCCn1c(N(CC)CC)nc2c1c(=O)n(C)c(=O)n2C 339558 ZMTJFXLPRZFGQB-UHFFFAOYSA-N 293.371 0.690 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O)C1 2928695 MQKWINZYXWOOAG-VIFPVBQESA-N 288.325 0.777 0 40 CCAB NC(=O)C1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1 873926 WNVISWNODRFHSP-MNOVXSKESA-N 280.324 0.377 0 40 CCAB C[C@H](Sc1nnnn1C)C(=O)NCC(F)(F)F 12593037 ARSYOZWMYKUNKC-BYPYZUCNSA-N 269.252 0.369 0 40 CCAB Cc1nn(C[C@@H]2N[C@@H](C(=O)O)CS2)c(C)c1C 34926137 UAUAVBQOKJUJJL-NXEZZACHSA-N 255.343 0.924 0 40 CCAB Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)O 20134361 CDNUYBJXTCBUEI-UHFFFAOYSA-N 285.321 0.899 0 40 CCAB COC[C@H](C)NC(=O)C(=O)Nc1cccc(NC(C)=O)c1 10017475 LTEFIXUSNJAJGR-VIFPVBQESA-N 293.323 0.735 0 40 CCAB C[C@@H](NC(=O)c1cnc2n(c1=O)CCS2)[C@H]1CCCO1 27880066 WIKCWJYMIWIZHP-PSASIEDQSA-N 295.364 0.646 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1N 36211050 XLYBFQOQURGOQJ-UHFFFAOYSA-N 269.370 0.513 0 40 CCAB CCC(C)(C)NC(=O)[C@@H]1CC(=O)N(CCOC)C1 45281372 OCZMPUJZPIUZMF-SNVBAGLBSA-N 256.346 0.786 0 40 CCAB OCCNc1nc(N2CCOCC2)nc2ccccc12 29078404 HYGVRZKJYFDRDM-UHFFFAOYSA-N 274.324 0.871 0 40 CCAB CC(C)c1cc(C(=O)O)c2c(=O)[nH]c(=O)n(C)c2n1 11567455 FHATXMQUHJEZFQ-UHFFFAOYSA-N 263.253 0.443 0 40 CCAB biogenic COc1ncccc1CNC(=O)[C@H](C)n1cncn1 29957561 TWJYEHXSKYNHNQ-VIFPVBQESA-N 261.285 0.559 0 40 CCAB CN(CC(N)=O)C(=O)Cc1cnn(-c2ccccc2)c1 60563925 UJTVMRSSJCEBST-UHFFFAOYSA-N 272.308 0.359 0 40 CCAB Cn1ccc(C(=O)N2CCCC[C@H]2CC(=O)O)cc1=O 38026566 VIVSJTMOXCVSCH-NSHDSACASA-N 278.308 0.855 0 40 CCAB in-vitro CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)O 19421920 CPGDRHNBSOQFMF-SSDOTTSWSA-N 281.330 0.399 0 40 CCAB in-vitro C[C@H](NC(=O)[C@H]1CCC(=O)N1)c1nnc2n1CCCCC2 65575875 ZZVPHUQEIYMWBL-VHSXEESVSA-N 291.355 0.460 0 40 CCAB COc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1OC 4743558 GYBDWRKVIYZQPW-UHFFFAOYSA-N 278.264 0.377 0 40 CCAB CCCc1cc(=O)[nH]c(N2CCN(CC)CC2)n1 9355680 XPIKSRRAEKCIBY-UHFFFAOYSA-N 250.346 0.864 0 40 CCAB Cc1noc(C)c1CNC(=O)CN1CCCC1=O 67760105 ZTRMZWSKPONCIA-UHFFFAOYSA-N 251.286 0.530 0 40 CCAB C[C@@H](NCCCS(C)(=O)=O)[C@@H](C)n1cccn1 70008449 QXIPBQJOAPMWAQ-GHMZBOCLSA-N 259.375 0.857 0 40 CCAB COc1ccc(OCCCNC(=O)c2n[nH]c(=O)[nH]2)cc1 71889233 WPUAFHPJCSXNRK-UHFFFAOYSA-N 292.295 0.306 0 40 CCAB CCNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 8686087 MKGMDJAGCRLJFL-UHFFFAOYSA-N 274.276 0.821 0 40 CCAB CC(C)c1nc2n(n1)C[C@H](N[C@H]1CCOC1=O)CC2 69901043 KVFHBWLOBJGGQR-ZJUUUORDSA-N 264.329 0.621 0 40 CCAB CCCNC(=O)C(=O)Nc1ccc(-n2cncn2)c(F)c1 72291011 DCUFCYUMWJHPMU-UHFFFAOYSA-N 291.286 0.871 0 40 CCAB O=C(COCC1CC1)N1CCC[C@H](n2cncn2)C1 72234878 OBAVTNUEXGNDSH-LBPRGKRZSA-N 264.329 0.868 0 40 CCAB O=C(CN1CCC[C@H](c2ccn[nH]2)C1)NC1CCOCC1 72235920 DNPDGXITQFXANH-LBPRGKRZSA-N 292.383 0.884 0 40 CCAB C[C@@H](CN1CCOCC1)OC(=O)c1ccnn1C 97107120 XFKUMZMPGRJCKG-JTQLQIEISA-N 253.302 0.298 0 40 CCAB O=C1CC[C@H](NC(=O)CCOc2ccc(F)cc2)C(=O)N1 89753921 GDOFLPSXPQUNGR-NSHDSACASA-N 294.282 0.516 0 40 CCAB O=C(Cn1[nH]c(=O)ccc1=O)N[C@H](c1ccccc1)C1CC1 89825974 PSPOVQFZFVRLEH-MRXNPFEDSA-N 299.330 0.804 0 40 CCAB C[C@@H]1C[C@H](N(C)CC(=O)N2CCOCC2)CCN1C 76040383 UYUKSNYHGLYJHU-CHWSQXEVSA-N 269.389 0.260 0 40 CCAB CN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)CN 79390811 GEBNGRVQRWJTQL-JTQLQIEISA-N 271.361 0.661 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1cncs1 72368435 JUNQGTPAYZTXFT-JTQLQIEISA-N 296.396 0.424 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C(=O)O 218603516 GXVJYWFLFXCNEP-NGZCFLSTSA-N 273.285 0.118 0 40 CCAB Cn1ccnc1C(=O)NC[C@H]1CSCCS1 75109233 SSLCMZBUUUSZAB-QMMMGPOBSA-N 257.384 0.999 0 40 CCAB Cn1cnc2cc(C(=O)NCCN3CCOCC3)ccc21 74705422 FOIJWJQGKKCHCD-UHFFFAOYSA-N 288.351 0.635 0 40 CCAB CN(C)S(=O)(=O)c1cncc(Br)c1NN 72210841 AJAYAOPQMDPHQY-UHFFFAOYSA-N 295.162 0.380 0 40 CCAB COc1ccc(OC)c([C@@H]2N=C(N)NC(=S)N2)c1 34926937 YQNKFHQBVPGAQD-SECBINFHSA-N 266.326 0.495 0 40 CCAB C[C@]1(N(CCO)C(=O)c2ccccc2)CCS(=O)(=O)C1 217343356 YKJBUAWZAGFXHA-AWEZNQCLSA-N 297.376 0.698 0 40 CCAB Cc1nn(C)c2cnn([C@@H](C)C(=O)N3CCN(C)CC3)c12 40714966 LKRZEZBXEILJTA-NSHDSACASA-N 290.371 0.413 0 40 CCAB CN1CCN(c2ncc(NC(=O)c3ncccn3)cn2)CC1 224255531 TYDROBJYZHGLML-UHFFFAOYSA-N 299.338 0.271 0 40 CCAB C[C@@H](c1n[nH]c(N)n1)N1C(=O)c2ccccc2C1=O 227150011 GBJSSJXJQXMIOD-LURJTMIESA-N 257.253 0.744 0 40 CCAB COCCNC(=O)c1cc2c([nH]c1=O)CC[C@@H](C)C2 49551318 LBZTVBZEMKHEAG-SECBINFHSA-N 264.325 0.876 0 40 CCAB CCc1noc([C@H](C)NC[C@H]2CN(C)CCO2)n1 69570335 ADMVTNFUGVNKGP-UWVGGRQHSA-N 254.334 0.613 0 40 CCAB COCCN1CCC2(CCN(C(=O)N(C)C)CC2)C1=O 96046807 OUFPLGYFDIVDIK-UHFFFAOYSA-N 283.372 0.629 0 40 CCAB Cc1ccc(N2C(=O)[C@H]3CN4CCCN4[C@H]3C2=O)cc1 245377159 HQEMJOVVALKYFM-QWHCGFSZSA-N 271.320 0.789 0 40 CCAB CO[C@H]1CN(C(=O)Cn2cccn2)CC[C@@]12CCCO2 257314375 UWRFUAFZFLFNJO-JSGCOSHPSA-N 279.340 0.680 0 40 CCAB O=C(c1cnn2cccnc12)N1C[C@H]2C[C@H](O)C[C@H]2C1 257273101 NFGSOUCEMKIVQX-URLYPYJESA-N 272.308 0.572 0 40 CCAB Cc1ccc(C(=O)N[C@@H](CO)CN2CCCCC2)cn1 288554127 PQIAAHAKYNVXIY-CQSZACIVSA-N 277.368 0.967 0 40 CCAB O=C(Cn1cccn1)N1CCC[C@H](Oc2ncccn2)C1 575604679 CMZFNTDVFNMDBC-LBPRGKRZSA-N 287.323 0.743 0 40 CCAB CC(C)C(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CCO2)C1 575402424 AGGVXDGZGKSBEX-LBPRGKRZSA-N 298.383 0.507 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccoc1 585287738 DCXZLDWSKFRCNL-UTUOFQBUSA-N 269.297 0.780 0 40 CCAB Cc1noc(CCNC(=O)NCc2cccnc2)n1 65610810 SFUFBIDBXGAGTH-UHFFFAOYSA-N 261.285 0.815 0 40 CCAB CC(=O)Nc1ccc(C(=O)N2CCO[C@@H](C(=O)O)C2)cc1 43702492 OWEBYEYCAGWMMI-GFCCVEGCSA-N 292.291 0.571 0 40 CCAB CCc1nnsc1C(=O)N1CCN(C(=O)COC)CC1 44955272 ITTMSQVKXVWMRA-UHFFFAOYSA-N 298.368 0.031 0 40 CCAB CCn1cc(C(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)cn1 98019271 IKRIYDKROSSNHI-NWDGAFQWSA-N 276.340 0.786 0 40 CCAB C[C@H](CNC(=O)OC(C)(C)C)CNC1CS(=O)(=O)C1 380094102 HKBHKADHHWJSKW-VIFPVBQESA-N 292.401 0.534 0 40 CCAB CCOC(=O)C1(CO)CN(C(=O)OC(C)(C)C)C1 203085128 LGWJASCXAUGZHB-UHFFFAOYSA-N 259.302 0.779 0 40 CCAB CCCn1c(=O)ccc2c(N3CCN(C)CC3)ncnc21 225549473 OZVRSCFYPJATJY-UHFFFAOYSA-N 287.367 0.953 0 40 CCAB O=C(C1CC1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 206902598 QQGMQTHANXVDGJ-UHFFFAOYSA-N 299.338 0.116 0 40 CCAB O=C1CC[C@@H](C(=O)N2CCC[C@H](Oc3cccnn3)C2)N1 225451191 JHDWSUWTPKWOKE-QWRGUYRKSA-N 290.323 0.125 0 40 CCAB Cc1nc(N2CC[C@@](F)(C(N)=O)C2)c2ccncc2n1 1888842785 ATLPVMIGHUXSFB-ZDUSSCGKSA-N 275.287 0.737 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC(Cn2ccnc2)C1 1889149235 XNRPXRMJJYSPAW-UHFFFAOYSA-N 296.352 0.809 0 40 CCAB COc1cccc(C(=O)COC(=O)CCn2cnnn2)c1 4751562 BVDHUENURDZPFU-UHFFFAOYSA-N 290.279 0.498 0 40 CCAB NC[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1 50305035 KWMBXSLKWNOKCB-GFCCVEGCSA-N 266.316 0.802 0 40 CCAB CN(C(=O)/C=C/c1cnn(C)c1)[C@H]1CCS(=O)(=O)C1 31611222 PNUNXAAZWRCTDH-UFFNRZRYSA-N 283.353 0.079 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)CN2CCCCC2)cc1 146373 KXYDKOWIVWZFLX-UHFFFAOYSA-N 297.380 0.758 0 40 CCAB CC(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 100918856 BQNHIUFRNDICQV-ONGXEEELSA-N 258.233 0.520 0 40 CCAB COc1ccccc1[C@H](O)CNC(=O)c1ccc[nH]c1=O 41450144 IUOOQGQIJHMDKH-GFCCVEGCSA-N 288.303 0.847 0 40 CCAB COC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 543270 XLKNNCVAHJBTJB-MCYUEQNJSA-N 277.320 0.884 0 40 CCAB c1cnn(CCN2CCn3c(nnc3C3CC3)C2)c1 78788135 GCIHDHQOZWYFOH-UHFFFAOYSA-N 258.329 0.868 0 40 CCAB Cc1nn(C)c(C(=O)NN2CCOCC2)c1Cl 2757215 NSTCHLNINLUKHI-UHFFFAOYSA-N 258.709 0.359 0 40 CCAB C[C@@H](C(=O)Nc1cnn(C)c1)n1nnc2ccccc2c1=O 61718263 QUOUTIUPFSQTIQ-VIFPVBQESA-N 298.306 0.725 0 40 CCAB CC(C)Nc1nc(NC(C)C)nc(OCCO)n1 4904904 HMYCVBCOOSFHLB-UHFFFAOYSA-N 255.322 0.883 0 40 CCAB O=C(Cn1cnnn1)Nc1nc2ccccc2s1 7767088 HLFWTBYBZMSSSA-UHFFFAOYSA-N 260.282 0.922 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)Cc1ccc(F)c(F)c1 95047385 OALVEUCZABFCOV-NSHDSACASA-N 285.246 0.819 0 40 CCAB COC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 100634687 XLKNNCVAHJBTJB-OZTPJHRESA-N 277.320 0.884 0 40 CCAB O=C(NCc1ccc(-n2cccn2)nc1)c1ccc(=O)[nH]n1 12522976 XHVNGCRURJBOSU-UHFFFAOYSA-N 296.290 0.281 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCC[C@H](N)C1 106362867 FBJCMJYRLBRDKD-GARJFASQSA-N 253.346 0.241 0 40 CCAB NC(=O)NC(=O)CN1CCC[C@@H]1C(=O)Nc1ccccc1 26929766 GKKIKUVWKDYXPH-LLVKDONJSA-N 290.323 0.284 0 40 CCAB C[C@@H](OC(=O)c1cccs1)C(=O)N1CCNC1=O 10029884 WYDPXNNSGIJXFY-SSDOTTSWSA-N 268.294 0.845 0 40 CCAB CS(=O)(=O)NCCC(=O)NCc1cccc(F)c1 58171522 FMOJWJKBFYWMDX-UHFFFAOYSA-N 274.317 0.381 0 40 CCAB O=C1NCCCC[C@@H]1NS(=O)(=O)c1ccccc1F 37989554 CAPZQFZZHFHKFP-JTQLQIEISA-N 286.328 0.773 0 40 CCAB Cc1ccc(=O)n(CCNC(=O)c2snnc2C)n1 56903695 MVZXWJXUJDLMPW-UHFFFAOYSA-N 279.325 0.142 0 40 CCAB COc1ccccc1-n1cc(S(N)(=O)=O)cn1 62606213 GXHUYUGMPHMIBS-UHFFFAOYSA-N 253.283 0.528 0 40 CCAB in-vitro CCc1nc2cc3c(cc2n1CC(N)=O)OCCO3 64795096 JVGPIEXKQIIAHA-UHFFFAOYSA-N 261.281 0.855 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)CSc2n[nH]c(N)n2)C1 6383321 VPOGGJSYKJIIQK-YUMQZZPRSA-N 269.374 0.984 0 40 CCAB C[C@](O)(CNC(=O)c1cc(F)cc(F)c1)C(=O)O 90275202 BOUGBQPJAZNMAP-NSHDSACASA-N 259.208 0.530 0 40 CCAB COc1ccc(CCNC(=O)CCC(N)=O)cc1OC 8209518 PJPJTFMILWBPIY-UHFFFAOYSA-N 280.324 0.628 0 40 CCAB CCc1nnc2n1CCN(C(=O)[C@H](C)SC)C2 69484952 GMZXEVXEUBYANU-QMMMGPOBSA-N 254.359 0.934 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)[C@H]1CC12CCNCC2 70256784 WOFVFGQOEDZYPK-MNOVXSKESA-N 265.357 0.113 0 40 CCAB CCN1CCN(C[C@H](C)CNC(=O)NC2CC2)CC1 71822715 UVSMZEYLRPXPLC-GFCCVEGCSA-N 268.405 0.722 0 40 CCAB C[C@H]1CC(C)(C)C[C@@](CO)(NC(=O)C(=O)NC2CC2)C1 72305920 KSDRZGTZBOIXHT-BONVTDFDSA-N 282.384 0.959 0 40 CCAB NC(=O)[C@H]1CC[C@H](CNC(=O)CCc2ccc(F)cc2)O1 95414178 HKUVHWLIJHZIDK-CHWSQXEVSA-N 294.326 0.907 0 40 CCAB CC[C@@H]1CN(CCN2CCOCC2)CCN1CC(F)F 95980466 RDZBKOOMGKYOJF-CYBMUJFWSA-N 291.386 0.980 0 40 CCAB CNC(=O)CN1CCN(Cc2sc(C)nc2C)CC1=O 76156184 HIHYCUILWXHQPA-UHFFFAOYSA-N 296.396 0.150 0 40 CCAB CCn1nc(C)cc1C(=O)NC[C@@H](O)C1CCOCC1 77048522 HIWGRARIOGNALU-CYBMUJFWSA-N 281.356 0.729 0 40 CCAB CCCCNc1ncc(CN[C@@H](CO)C(=O)O)cn1 218765743 HXMIPWREFVGJSX-JTQLQIEISA-N 268.317 0.224 0 40 CCAB O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCn1cccn1 32610934 BLOYWACNZRLCFN-MNOVXSKESA-N 265.313 0.890 0 40 CCAB CC(C)CNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2 74936296 QBXIOAUPLWNPHW-UHFFFAOYSA-N 298.364 0.976 0 40 CCAB O=C(c1ccsc1)N1CC(N2C(=O)CCC2=O)C1 217714486 QQENABNSARZIHR-UHFFFAOYSA-N 264.306 0.722 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1 218403037 IWSPNPHDONFCQO-BZPMIXESSA-N 298.360 0.823 0 40 CCAB CCOC(=O)C(F)(F)S(=O)(=O)c1ncc[nH]1 217575125 OSEJHEUNBXAYBW-UHFFFAOYSA-N 254.214 0.339 0 40 CCAB COC[C@H](C)NC(=O)c1cc(N2CCOCC2)on1 224081736 KLHUMLNRIQVSKZ-VIFPVBQESA-N 269.301 0.276 0 40 CCAB Cc1cccc(OCC(=O)NC[C@@]2(O)CCOC2)c1 178899426 WEGOPQMSOGSNRJ-AWEZNQCLSA-N 265.309 0.641 0 40 CCAB Fc1cnc(N2CCOC[C@@]3(CCCNC3)C2)nc1 96229361 MJFCTKRHRLBALO-CYBMUJFWSA-N 266.320 0.822 0 40 CCAB CS(=O)(=O)N1CCC2(CN(c3cccnc3)C2)C1 96070868 UXPUCHKPFYSJHJ-UHFFFAOYSA-N 267.354 0.553 0 40 CCAB C[C@@H](COCC(F)(F)F)NC(=O)NCc1ncnn1C 96439515 YSKJNJQMLRUWPZ-ZETCQYMHSA-N 295.265 0.582 0 40 CCAB CCCS(=O)(=O)N1CCOC[C@@H]1c1ccn[nH]1 257309323 UAMJLKPRHFKRTN-SNVBAGLBSA-N 259.331 0.523 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ccncn1 257305845 SRUPQODAMOZNNY-NSHDSACASA-N 273.296 0.722 0 40 CCAB COC[C@](C)(CC(=O)O)NC(=O)[C@H]1Cc2ccccc2O1 262094152 LZZHKVAPZMYASB-DOMZBBRYSA-N 293.319 0.986 0 40 CCAB NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 1775937753 LGUWGZWVSGLKLN-JTQLQIEISA-N 262.265 0.800 0 40 CCAB CN(Cc1nc(N)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 61631413 PEVGXWSLHVLGJP-MRVPVSSYSA-N 289.788 0.936 0 40 CCAB Cc1ccnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 301273716 LBOHYWRGHNNEBE-ZDUSSCGKSA-N 290.367 0.860 0 40 CCAB CCOc1ccc(NC(C)=O)cc1N(CCO)CCO 2016132 NYYMEJVPXASCKD-UHFFFAOYSA-N 282.340 0.835 0 40 CCAB CC[C@H](C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C 5424489 UXKCIZQCJSQAQS-ZETCQYMHSA-N 250.302 0.484 0 40 CCAB CCCCNC(=O)C[C@H](NCCCOC)C(=O)O 16737510 YBVAKUNZMUBESH-JTQLQIEISA-N 260.334 0.372 0 40 CCAB CCN(C(=O)c1nc2ncccn2n1)C1CCN(C)CC1 19657190 QYYQKZPFCVHUBE-UHFFFAOYSA-N 288.355 0.681 0 40 CCAB CC(C)(C)OC(=O)c1ccccc1B(O)OCN 201156165 YTLNETKOORMEHI-UHFFFAOYSA-N 251.091 0.262 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)NCC1CCOCC1 575618329 ANYSBESGHMQOKB-UHFFFAOYSA-N 291.351 0.664 0 40 CCAB COC(=O)C[C@H]1CN([C@H](C)C(=O)NC(C)(C)C)CCO1 107071267 JOMBATMACNXCGY-MNOVXSKESA-N 286.372 0.554 0 40 CCAB COc1ccccc1CNc1nn(C)c(=O)n(C)c1=O 8390581 QLMYHJUQBIWSSE-UHFFFAOYSA-N 276.296 0.100 0 40 CCAB O=C(O[C@H]1CCOC1)N1CC(Nc2ncccn2)C1 238873352 NLCKOZZELLTHJP-JTQLQIEISA-N 264.285 0.498 0 40 CCAB CN1CCNC(=O)C12CCN(C(=O)C1(F)CCC1)CC2 1565545803 PIHATHLGBIOFCN-UHFFFAOYSA-N 283.347 0.301 0 40 CCAB Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2(F)CCC2)cn1 1565546848 FKXKJKDKRSGLGZ-RYUDHWBXSA-N 281.331 0.817 0 40 CCAB CO[C@H](CNC(=O)C(N)=O)c1ccccc1Cl 206855229 TXPUOTFALIAHCS-SECBINFHSA-N 256.689 0.629 0 40 CCAB CC(C)(C)c1ccc(=O)n(CC2CN(S(C)(=O)=O)C2)n1 585602699 MPZMGWPBTOSVLN-UHFFFAOYSA-N 299.396 0.432 0 40 CCAB CCn1cnc2c(N3C[C@H]4CNC[C@@H]4C3)ncnc21 624501197 IIXVRLWRJQJJJZ-NXEZZACHSA-N 258.329 0.502 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)NCCN2CCNCC2)c1 19680846 ZPMRMZROQIELIN-UHFFFAOYSA-N 297.424 0.487 0 40 CCAB Cn1nccc1CNC(=O)CNC(=O)c1ccccc1F 30651210 BRFIDYBRDHAIDN-UHFFFAOYSA-N 290.298 0.605 0 40 CCAB NC[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1 50246416 IVQOQUKEGSHIDZ-SECBINFHSA-N 258.318 0.795 0 40 CCAB COC[C@@H](C)NC(=O)c1cccc(N2CCNC2=O)c1 40527778 KOSOKVMYKGAKLD-SNVBAGLBSA-N 277.324 0.981 0 40 CCAB O=C(CN1CCOCC1)NCCc1cccs1 20940061 OOFUWLWCSOWPNW-UHFFFAOYSA-N 254.355 0.739 0 40 CCAB COC(=O)CCCNC(=O)CNC(=O)c1ccc(C)cc1 41157259 YCGLQAHDDVXKAD-UHFFFAOYSA-N 292.335 0.794 0 40 CCAB O=C(CSc1nn(-c2ccccc2)c(=O)[nH]1)NC1CC1 32871475 VLWNAJLNJQZICA-UHFFFAOYSA-N 290.348 0.931 0 40 CCAB Nc1nccnc1C(=O)NC[C@H](O)COc1ccccc1 41333115 FSCDHUWWJLQNIJ-JTQLQIEISA-N 288.307 0.229 0 40 CCAB COCC(=O)Nc1cccc(NC(=O)COC)n1 363919 ZJFQWJQOYMNXMU-UHFFFAOYSA-N 253.258 0.251 0 40 CCAB COc1ccc(Cc2nnnn2CCO)cc1F 78974913 AJARDZOZEHLBQS-UHFFFAOYSA-N 252.249 0.404 0 40 CCAB O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1cccnc1 4705895 XDGFRUCYWYGAAJ-RHYQMDGZSA-N 276.292 0.576 0 40 CCAB in-vitro COc1ncnc(N)c1CNCC[C@@H]1CCCO1 72312298 HMANPXUAMOLWBV-VIFPVBQESA-N 252.318 0.726 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1cnccn1 24689868 MJZNKSOTKQAFPY-JTQLQIEISA-N 298.368 0.021 0 40 CCAB C/C=C/Cn1c(S)nc2c1c(=O)[nH]c(=O)n2C 100385479 LAMIBKAAXJXSEG-ONEGZZNKSA-N 252.299 0.288 0 40 CCAB NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21 26421681 ARNRFYQCSVZXIV-UHFFFAOYSA-N 287.298 0.739 0 40 CCAB COc1ccc(CNC(=O)CNC(=O)[C@H]2CCCO2)cc1 58064375 RCWBLOQJQXQMKC-CYBMUJFWSA-N 292.335 0.607 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1 62117271 VPVHUYUGXMKGJM-VIFPVBQESA-N 263.249 0.962 0 40 CCAB CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)O)c1 112985068 VYMFAKYPFCNNCN-UHFFFAOYSA-N 292.335 0.789 0 40 CCAB NC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc(F)c1 44867421 LTKPKFBXSVSNEJ-LLVKDONJSA-N 286.328 0.854 0 40 CCAB COc1ccc(OC)c([C@@H](C)NC(=O)Cn2cnnn2)c1 44869902 BQAQVGTZXFAEHO-SECBINFHSA-N 291.311 0.568 0 40 CCAB COCCOc1ccc(NC(=O)CCn2cncn2)cn1 58209250 APHYWXFIXKRVBP-UHFFFAOYSA-N 291.311 0.727 0 40 CCAB Cc1cc(CN(C)C(=O)N[C@@H]2CCCCNC2=O)no1 44968056 KWKUXIPFFJQRKW-LLVKDONJSA-N 280.328 0.793 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CNC2=NCCN2)s1 58326820 BJPIRMZVVWHUOC-UHFFFAOYSA-N 288.398 0.047 0 40 CCAB O=C1CNC(=O)N1C[C@@H](O)COc1ccc(F)cc1 12773772 NXATVZIVHSSKOI-SECBINFHSA-N 268.244 0.117 0 40 CCAB Cc1cc(C)n2nc(C(=O)Nc3ccn(C)n3)nc2n1 12731794 GQVOBLBADCLTGJ-UHFFFAOYSA-N 271.284 0.727 0 40 CCAB COc1ccc(N)cc1S(=O)(=O)N1CCC(O)CC1 21809928 FPLCJHFFDSYILZ-UHFFFAOYSA-N 286.353 0.423 0 40 CCAB CCCn1nc(C(=O)NCc2ccccn2)ccc1=O 11781890 VAMPPVCDJNJGQP-UHFFFAOYSA-N 272.308 0.978 0 40 CCAB Cc1noc([C@H]2CCCN(C(=O)Cn3cncn3)C2)n1 48941681 ZHTRSSDQUNZFLI-JTQLQIEISA-N 276.300 0.376 0 40 CCAB CC(=O)OCC(=O)NCc1ccc2c(c1)OCO2 4195417 DPBCQZKMQQPPFF-UHFFFAOYSA-N 251.238 0.595 0 40 CCAB Cc1cc(C(=O)NCCN2C(=O)CSC2=O)n(C)n1 65422845 DMCRZXLBUCGLAQ-UHFFFAOYSA-N 282.325 0.154 0 40 CCAB O=C(Cn1cnnn1)Nc1ccccc1N1CCCC1 6610546 MFAIPBUHKUWEPX-UHFFFAOYSA-N 272.312 0.912 0 40 CCAB C[C@@H]1N[C@]2(C(=O)N(C)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@H]12 15319830 HTEHFYRUWUGBHN-CLQONRBTSA-N 299.330 0.081 0 40 CCAB NC1CCN([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 90225609 PGPPRPRVMCERNW-CQSZACIVSA-N 287.363 0.737 0 40 CCAB in-vitro CC(C)(C)NC(=O)CC1(C(=O)OCC(N)=O)CCCC1 9576022 MKBOKORTTYAEDU-UHFFFAOYSA-N 284.356 0.880 0 40 CCAB CC1CCN(C[C@@H](O)CN2CCC[C@@H]2C(=O)O)CC1 71924278 YCVNSXLVDVZROU-CHWSQXEVSA-N 270.373 0.628 0 40 CCAB COCCN(CC(=O)N1CCOCC1)CC(F)(F)F 71900591 JMTJFCHYMYPPRN-UHFFFAOYSA-N 284.278 0.356 0 40 CCAB CN(C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 22273519 QRUNRGGMVZMXHJ-UHFFFAOYSA-N 274.317 0.680 0 40 CCAB Cc1cc(F)cc(C(=O)NCc2n[nH]c(=O)[nH]2)c1 97011731 SHSGFOKESIITRP-UHFFFAOYSA-N 250.233 0.476 0 40 CCAB O=C(NCCNc1nccn2cnnc12)c1ccco1 72289809 RTJLRSXJTGQENV-UHFFFAOYSA-N 272.268 0.559 0 40 CCAB C[C@@H]1CCCCN1S(=O)(=O)NC1CCN(C)CC1 75656545 HFKFYZPAYLZUAE-LLVKDONJSA-N 275.418 0.789 0 40 CCAB Cn1nnc2cc(NC(=O)Nc3nc[nH]n3)ccc21 409126520 BVZXSCORXUDXPT-UHFFFAOYSA-N 258.245 0.730 0 40 CCAB CCOC[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218076730 FBECYBTWPPWKOZ-MELADBBJSA-N 299.392 0.940 0 40 CCAB CC(C)n1nccc1CN1CCO[C@](C)(C(N)=O)C1 72379932 HTJVJPDDWDPRQJ-ZDUSSCGKSA-N 266.345 0.540 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(CO)CO 218026596 QEFFNTGEHBHPQQ-NEPJUHHUSA-N 270.350 0.558 0 40 CCAB N[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 41030294 ZBVBUBJMJCNASA-SECBINFHSA-N 265.338 0.559 0 40 CCAB CN(C)CCNC(=O)c1csc(-c2cnccn2)n1 44123829 JHOWFBQRPUECJG-UHFFFAOYSA-N 277.353 0.892 0 40 CCAB CC(=O)N1CCN(CCn2c(C)csc2=O)CC1 48236338 GTNHXYSJMKXWRW-UHFFFAOYSA-N 269.370 0.382 0 40 CCAB C[C@H](C(=O)N[C@H]1CCCC[C@@H]1O)N1CCSCC1 95441369 JTDXAMVKJQVQOI-WOPDTQHZSA-N 272.414 0.843 0 40 CCAB CCc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@@H]32)cc1 96081156 GAMDNTJPXDASHP-OLZOCXBDSA-N 294.376 0.901 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncoc1C(C)C 92796476 PSQHWOPPVPHSBI-KOLCDFICSA-N 268.313 0.906 0 40 CCAB COC[C@]12COC[C@H]1CN(S(=O)(=O)c1cccnc1)C2 96108637 LYHLYVBPDWXKQU-DGCLKSJQSA-N 298.364 0.365 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(C(=O)C[C@@H]2C=CCC2)C1 92770658 VWYYQFDCXZPZJQ-VXGBXAGGSA-N 286.397 0.883 0 40 CCAB O=C(c1cccnc1)N1C[C@@H]2CN([C@H]3CCOC3)C[C@@H]2C1 96182278 WFQQITGAFACXTD-ZNMIVQPWSA-N 287.363 0.874 0 40 CCAB CNC(=O)[C@H]1CO[C@@H]2CN(Cc3nccs3)C[C@@H]21 96215901 TZLBZMHGRGOYNN-KXUCPTDWSA-N 267.354 0.336 0 40 CCAB O=C([C@@H]1CCCN1Cc1ccccn1)N1CCOCC1 69519492 LEHYAKNQMPDIQG-AWEZNQCLSA-N 275.352 0.905 0 40 CCAB O=C(Nc1ccc(O)cc1)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 245240360 PLPBLVNPQQLOAN-KKOKHZNYSA-N 275.260 0.985 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)CO 252515596 MCLNCOFIIYRDIX-GMTAPVOTSA-N 275.757 0.540 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCc2c(C)noc2C)[C@H]1O 257220820 DMHFBLHOLXSBIJ-YRGRVCCFSA-N 282.340 0.879 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(N)CN)cc1 252515107 HBZQZJJTIIEXSH-RDBSUJKOSA-N 282.409 0.806 0 40 CCAB COCCC(=O)N1CC[C@@H](c2ncc(CN(C)C)[nH]2)C1 257230243 GBLFQYRPQCPECM-LLVKDONJSA-N 280.372 0.824 0 40 CCAB CC(C)(C)N1C[C@H](N2C(=O)[C@@H]3CCCN3C2=O)CC1=O 253420363 OALUWPJHBKTLAW-ZJUUUORDSA-N 279.340 0.812 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(CC2(O)CCCC2)CCO1 585282512 FLMNMXXDTILJJM-ZDUSSCGKSA-N 270.373 0.471 0 40 CCAB O=C(O)/C=C\C(=O)NCCn1cc(Br)cn1 36610931 HSNZNCFXJMXZMK-UPHRSURJSA-N 288.101 0.403 0 40 CCAB CNC(=O)[C@@]1(C)CN(CC2(O)CCCC2)CCO1 585287411 WBNFOERHVKMVML-GFCCVEGCSA-N 256.346 0.128 0 40 CCAB CNC(=O)C[C@H]1CN(c2ncccn2)C[C@@H]1OC 585275340 CQNHDPSSZMBUQQ-UWVGGRQHSA-N 250.302 0.064 0 40 CCAB Cn1ccnc(N2CC(COc3cccnc3)C2)c1=O 1776008045 UUWKAKJFIPQWBD-UHFFFAOYSA-N 272.308 0.691 0 40 CCAB CCc1nc(CS(=O)(=O)c2ncc(C)cn2)no1 91575693 IDVQJVJOEFWPMP-UHFFFAOYSA-N 268.298 0.704 0 40 CCAB COCCNC(=O)CNC(=O)Nc1cccc(F)c1 40477763 QJGNJEFOKXPNDT-UHFFFAOYSA-N 269.276 0.710 0 40 CCAB O=C(Cc1cccnc1)N1CCC[C@H]1Cn1nccn1 675007598 SMODHARPOZTTPN-ZDUSSCGKSA-N 271.324 0.907 0 40 CCAB O=C(NCCn1cccnc1=O)c1cc(C2CC2)on1 675008019 NOESHRBBUJVFIM-UHFFFAOYSA-N 274.280 0.539 0 40 CCAB CCC(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1 7418570 ZIOJLHZDEFUCRJ-UHFFFAOYSA-N 261.285 0.921 0 40 CCAB CCCNC(=O)c1c(O)nc2c(C)cccn2c1=O 9830102 DOCKECIRTFXBDE-UHFFFAOYSA-N 261.281 0.848 0 40 CCAB Cc1cccc(C)c1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O 5329149 DBIQKYDNVCVKPR-UHFFFAOYSA-N 295.320 0.481 0 40 CCAB CS(=O)(=O)N1CCCc2cc(C(N)=O)ccc21 13580394 MTPUMGVJRYUWCZ-UHFFFAOYSA-N 254.311 0.498 0 40 CCAB COc1cc(C[C@H](N)C(=O)O)cc(OC)c1OC 19482082 AYPXBNMIJGVJDE-QMMMGPOBSA-N 255.270 0.667 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(C(=O)c2cncnc2C)C1 19746666 CZYZCSHZUWTAIH-AWEZNQCLSA-N 276.340 0.773 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3nc4cnccc4s3)C[C@H]12 1888903901 RWMQQBIOLWZNJP-BQBZGAKWSA-N 274.305 0.400 0 40 CCAB Cc1cc(N2CCO[C@H](C(=O)N3CCCC3)C2)nc(C)n1 1889095541 WDYFTDXXDOKVKO-ZDUSSCGKSA-N 290.367 0.921 0 40 CCAB CCc1cc(=O)n(CC(=O)NC)c(-n2nc(C)cc2C)n1 13959551 BSSRFGSSXLFDEH-UHFFFAOYSA-N 289.339 0.354 0 40 CCAB Cc1cnc(C(=O)N2CCC3(CC2)OCCO3)cn1 31180185 OSVZIBVZCXJWIQ-UHFFFAOYSA-N 263.297 0.764 0 40 CCAB Cc1c(C(=O)c2ccccc2)nnn1-c1nonc1N 194689 ICROFYVSDAJZRI-UHFFFAOYSA-N 270.252 0.772 0 40 CCAB O=[N+]([O-])/C(CN1CCOCC1)=C1/CCCCCN1 100993595 PIBYTCBRXNZIJL-QXMHVHEDSA-N 255.318 0.971 0 40 CCAB C[C@@H](C(=O)NC(=O)NC1CCCC1)N1CCC[C@H](O)C1 52635884 MTTACAOBNOBNHV-JQWIXIFHSA-N 283.372 0.600 0 40 CCAB O=C(CN1CCCCC1=O)NC[C@@H](O)c1ccccc1F 78973014 PFUCUNAFHFCNET-CYBMUJFWSA-N 294.326 0.988 0 40 CCAB COc1ccccc1-c1c[n+]([O-])c2nc(N)nc(N)c2n1 1769550 GQIYXGRUEMJBLA-UHFFFAOYSA-N 284.279 0.498 0 40 CCAB CN1CCN(CCC(=O)OC2C[C@@H]3CC[C@H](C2)N3C)CC1 22918919 YQPXDVZGMQYMBR-YIONKMFJSA-N 295.427 0.792 0 40 CCAB C/C(O)=C(/C(=O)N1CCOCC1)C1=NCCCN1 103593997 AVKFXQKJWWQSRT-KTKRTIGZSA-N 253.302 0.069 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccccn1 44457233 URFGWQBDMCCFSB-VIFPVBQESA-N 254.311 0.246 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NCc1nnc2n1CCC2 26948539 HTPXZMRRTLJZTF-UHFFFAOYSA-N 288.355 0.434 0 40 CCAB Cn1ccc(C(=O)NCCCOC[C@H]2CCCO2)cc1=O 44606179 APTMYFIVZIZBIC-CYBMUJFWSA-N 294.351 0.701 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)c1cnc2ccccc2n1 44646915 CKOVPLQZTOPRGU-GFCCVEGCSA-N 270.292 0.720 0 40 CCAB Cc1cnc(NC(=O)CCN2C(=O)CCC2=O)s1 12768315 SRVDAHYTCXQGMB-UHFFFAOYSA-N 267.310 0.929 0 40 CCAB C[C@@H](O)CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O 2130473 FNGXLBKYPYFMCC-KOLCDFICSA-N 266.297 0.362 0 40 CCAB biogenic C[C@H](NC(=O)CCN1C(=O)CCC1=O)[C@H]1CCCO1 27870834 JMDACGDNUGNZQD-VHSXEESVSA-N 268.313 0.209 0 40 CCAB CN1CCO[C@H](CNC(=O)Cc2cccc(F)c2)C1 58309475 JXVOTKZTZVNXSF-CYBMUJFWSA-N 266.316 0.815 0 40 CCAB CN(C)C(=O)CNC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 27998372 NCSUIDZKIOAUCQ-ZACCUICWSA-N 266.341 0.586 0 40 CCAB CC(C)N(CC(=O)O)C(=O)[C@@H]1CCCN(C(N)=O)C1 37993627 XGRVNJWJBAIVSL-SECBINFHSA-N 271.317 0.099 0 40 CCAB CC[C@H]1CN(CCN2CCCC2=O)CCN1C[C@@H](C)O 72279772 XPGQKDSZUIIXTE-KGLIPLIRSA-N 283.416 0.386 0 40 CCAB CN1CC[C@@H](C(=O)NCCc2cccnc2)CC1=O 48430428 BQXIAGNMRCPVRS-GFCCVEGCSA-N 261.325 0.609 0 40 CCAB Cn1nccc1/C=C/C(=O)N1CC[C@](C)(C(=O)O)C1 62913183 STGUKIYKLDTSFE-OOPCZODUSA-N 263.297 0.757 0 40 CCAB Cc1cccc(NS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 3893913 GVTNYRMCLIPHQB-LLVKDONJSA-N 289.378 0.924 0 40 CCAB CCCCCS(=O)(=O)N1CCc2c(nc[nH]c2=O)C1 97161746 UCTXFJFANVIWCJ-UHFFFAOYSA-N 285.369 0.648 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@@H]1CCS(=O)(=O)C1 5010675 QGTDSKBEODNSHU-MRVPVSSYSA-N 265.290 0.470 0 40 CCAB COc1ccc(CCCN(C)CC(=O)NC(N)=O)cc1 65609154 AMQDUFBHPAKAKI-UHFFFAOYSA-N 279.340 0.755 0 40 CCAB CCOC(=O)c1cnn(-c2nc3ccccc3[nH]c2=O)c1N 9531486 ZSDNLDUGDWEQKZ-UHFFFAOYSA-N 299.290 0.868 0 40 CCAB Cc1cc2n(n1)C[C@H](CNC[C@@H](O)CN1CCCC1)CN2 69327527 VLOVPPYMCJRVGY-ZIAGYGMSSA-N 293.415 0.280 0 40 CCAB C[C@H](O)CN1CCN([C@@H](C)C(=O)NCC(F)(F)F)CC1 71877441 WSXJPYPTBQDLBJ-UWVGGRQHSA-N 297.321 0.052 0 40 CCAB CCCCn1nnnc1NC(=O)N[C@@H](C)Cn1cccn1 82039640 RDOTUOOWXQCTMO-JTQLQIEISA-N 292.347 0.880 0 40 CCAB Cc1cnn(C2CN(CC(=O)Nc3nncs3)C2)c1 69918955 ASJYQPAVHITKSU-UHFFFAOYSA-N 278.341 0.538 0 40 CCAB NC(=O)[C@@H]1CCCCN1C(=O)c1ccnc(C2CC2)n1 69965394 AXONKZNMBISMNI-NSHDSACASA-N 274.324 0.834 0 40 CCAB O=C(CN1CSCC1=O)NCc1ccc(C(=O)O)o1 94554225 QVTLLUONKGECOG-UHFFFAOYSA-N 284.293 0.127 0 40 CCAB Cn1nc2c(cc1=O)CN(C[C@H]1CCCCO1)CC2 72302343 NXXORVVQYCPLRT-GFCCVEGCSA-N 263.341 0.708 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)Cc2cccc(C)c2)CCO1 97238524 HSSHKQRDXWDCOI-CYBMUJFWSA-N 276.336 0.511 0 40 CCAB COCCNC(=O)c1ccc(-n2nnnc2C)cc1 72404034 IXXLALKLJPDGHN-UHFFFAOYSA-N 261.285 0.347 0 40 CCAB CC(=O)N[C@H]1CCCN([C@H](C)C(=O)Nc2cc(C)no2)C1 95951789 BTGGKKUTPPMOFZ-PWSUYJOCSA-N 294.355 0.911 0 40 CCAB Cc1nc(C(C)(C)NC(=O)Cn2cnnn2)sc1C 75142583 WRZVGXFSMQXTNB-UHFFFAOYSA-N 280.357 0.798 0 40 CCAB C[C@H](NC[C@H](O)CN1CCOCC1)[C@@H](C)n1cccn1 75606789 OSTHRZGDJWBYHV-MJBXVCDLSA-N 282.388 0.115 0 40 CCAB CCCNC(=O)CN1CC[C@H](N(C)Cc2noc(C)n2)C1 76047362 HYJMAYICZJCOFZ-LBPRGKRZSA-N 295.387 0.410 0 40 CCAB c1ncn(C[C@@H]2C[C@@H]3CNCC[C@@H]3N2CC2CC2)n1 306124048 BEEASDCYHIOUQS-RDBSUJKOSA-N 261.373 0.741 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2ccc(C(=O)O)nn2)C1 72344038 DACNKYVMFRHGPG-JTQLQIEISA-N 263.297 0.976 0 40 CCAB NCC(=O)N1CCCN(C(=O)OCc2ccccc2)CC1 79418562 ZKHXEQBMEIIAJF-UHFFFAOYSA-N 291.351 0.816 0 40 CCAB Cc1ccc2nc(=O)c(C(=O)NC3CC3)c(O)n2c1 226821626 SEDFUBQEFOBDJS-UHFFFAOYSA-N 259.265 0.601 0 40 CCAB CCS(=O)(=O)[C@]1(C(=O)O)C[C@H](C(=O)O)C[C@@H]1C 96532512 VQXHGFXBVMBJQS-NYNCVSEMSA-N 264.299 0.375 0 40 CCAB CN(C)C(=O)C1CCN(c2ncccc2CN)CC1 96511405 JKVHHKPBNAOQGL-UHFFFAOYSA-N 262.357 0.845 0 40 CCAB CC(=O)NCC(=O)N(CCO)Cc1ccc(C)cc1 97371169 LOAXDIWWXDQHMM-UHFFFAOYSA-N 264.325 0.452 0 40 CCAB CC(=O)N1CCC2(CC1)CN(C(=O)[C@@H]1CSC(=O)N1)C2 96088503 SHDMEOFWCFRILA-JTQLQIEISA-N 297.380 0.282 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(F)cc1 96521985 IKRBMZISYRRDRZ-GHMZBOCLSA-N 262.302 0.655 0 40 CCAB C[C@@H](CN(C)c1ncc(Br)cn1)c1nnn[nH]1 97377604 BVDKPZIFJOIJME-LURJTMIESA-N 298.148 0.992 0 40 CCAB CCS(=O)(=O)NCc1cnc(C)nc1[C@H]1CCCN1C 257216696 CVSOZTQUQXOEBA-GFCCVEGCSA-N 298.412 0.991 0 40 CCAB CC(=O)N1CCN(C)[C@@H](C(=O)Nc2ccccc2)C1 257300527 RUPQMDUSATXTRW-CYBMUJFWSA-N 261.325 0.788 0 40 CCAB CCCC(=O)N1Cc2cncn2[C@@H](C(=O)NC)C1 585096093 QIUMULSMKBSBBS-SNVBAGLBSA-N 250.302 0.313 0 40 CCAB Cn1ccnc1SC[C@H](O)CN1CCOCC1 66237332 LCNOPWKSPDUYSN-SNVBAGLBSA-N 257.359 0.205 0 40 CCAB O=C(c1ccoc1)N1CCN([C@H]2CCC[C@H]2O)CC1 72269143 JWODAVPFBABCBL-QWHCGFSZSA-N 264.325 0.951 0 40 CCAB C[C@H](NC(=O)NCCCO)c1ccc2c(c1)NC(=O)CO2 47598829 XVPZDWKYRGNNLY-VIFPVBQESA-N 293.323 0.760 0 40 CCAB O=C(Cn1c(=O)oc2ccccc21)Nc1c[nH]ccc1=O 84598817 ADMLXHHAEOIFMK-UHFFFAOYSA-N 285.259 0.922 0 40 CCAB O=C(NCc1nc2ccccc2s1)[C@H]1C[C@H](O)CN1 40810041 WZUNPAVSYDHTSI-WCBMZHEXSA-N 277.349 0.635 0 40 CCAB Cc1cc2ncc(CCCNS(C)(=O)=O)cn2n1 206824573 WKMOAEOSGJRZBI-UHFFFAOYSA-N 268.342 0.520 0 40 CCAB CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC 215830781 FJJVGEMVHUYKLC-UHFFFAOYSA-N 258.299 0.725 0 40 CCAB CN1OC2(CCN(Cc3cnn(C)c3)CC2)CC1=O 1549162761 VPQVKDHYWCDSKN-UHFFFAOYSA-N 264.329 0.548 0 40 CCAB CNC(=O)COC(=O)[C@@H]1Cc2ccccc2S1 12993914 RNCKUDJLTRNTRB-JTQLQIEISA-N 251.307 0.993 0 40 CCAB CN(C)c1nc(CNC(=O)C2CCC2)nc(N(C)C)n1 575604387 ZTHJUCBWKFTEDC-UHFFFAOYSA-N 278.360 0.420 0 40 CCAB C[C@]1(NCCCCCC(=O)O)CCS(=O)(=O)C1 5677115 VIWPJRHTEBAJMD-NSHDSACASA-N 263.359 0.798 0 40 CCAB O=S(=O)(c1cnccc1Cl)N1CCOCC1 5949444 IIWKZRBTZIHQDR-UHFFFAOYSA-N 262.718 0.756 0 40 CCAB CC(C)NC(=O)C[C@@H]1SC(N2CCOCC2)=NC1=O 12409663 UZFYNODGDJYGKQ-VIFPVBQESA-N 285.369 0.231 0 40 CCAB Cc1nn(C)cc1CNC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 13147391 YACKRCOHVOEAOY-USZNOCQGSA-N 293.323 0.223 0 40 CCAB CCN1CCN(C(=O)c2cnc3ncnn3c2C)CC1 13942798 XTCGLXWRGTZRKN-UHFFFAOYSA-N 274.328 0.210 0 40 CCAB CCCc1nnsc1C(=O)N1CCO[C@](C)(C(N)=O)C1 19746921 ZCQFPXMBLMHJTA-LBPRGKRZSA-N 298.368 0.207 0 40 CCAB Cc1noc(C)c1C(=O)NC[C@H](O)Cn1ccccc1=O 206889902 KYKALNUUGJVVKI-NSHDSACASA-N 291.307 0.244 0 40 CCAB Cn1ncc(N2CCC[C@@H](CN)C2)c(Cl)c1=O 159219799 POMMZGCNPILOPY-QMMMGPOBSA-N 256.737 0.609 0 40 CCAB Cc1n[nH]cc1CNC(=O)c1sccc1-n1cnnn1 38011874 ZJGSFZHHXFCVRR-UHFFFAOYSA-N 289.324 0.685 0 40 CCAB Nc1nonc1C(=O)NCCNC(=O)Nc1ccccc1 33014414 UCADGRBHCFCJJW-UHFFFAOYSA-N 290.283 0.203 0 40 CCAB O=c1cnn2c(=O)/c(=C\c3ccccc3Cl)sc2n1 55699 YULBBUOKKWNHNL-WEVVVXLNSA-N 291.719 0.712 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc(Cn2cccn2)cc1 40543952 UWQWJITUQSGUST-UHFFFAOYSA-N 279.321 0.621 0 40 CCAB COCc1ccccc1NC(=O)CN(C)S(C)(=O)=O 46933190 FKYJBDHUDBGUEE-UHFFFAOYSA-N 286.353 0.663 0 40 CCAB COCCCNC(=O)c1nc(-c2ccncc2)no1 12389149 IMHGGNJELSNZOG-UHFFFAOYSA-N 262.269 0.898 0 40 CCAB COCCCNC(=O)CS(=O)(=O)c1ccc(C)cc1 1727002 MYXUINBMAPDANM-UHFFFAOYSA-N 285.365 0.921 0 40 CCAB CCCCn1c(NCCCO)nc2c1c(=O)[nH]c(=O)n2C 3124486 XMCBAWPUGFPDFG-UHFFFAOYSA-N 295.343 0.018 0 40 CCAB O=C(O)C[C@@H](c1cccs1)N1CCS(=O)(=O)CC1 3884490 AYLHMGNHUYIQFB-VIFPVBQESA-N 289.378 0.994 0 40 CCAB CCNC(=O)CN(CC(=O)NCC)Cc1ccccc1 47613398 LTXZYXLQVHCJFV-UHFFFAOYSA-N 277.368 0.761 0 40 CCAB COC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 100639119 UNDOQJAZRSVHNE-KOLCDFICSA-N 288.259 0.412 0 40 CCAB Cc1nnc(NC(=O)N2CCC[C@@H](CNC(N)=O)C2)s1 47938909 MKMCIFIAWXFUOO-QMMMGPOBSA-N 298.372 0.759 0 40 CCAB O=c1c(Cl)c(Cl)cnn1CN1CCOCC1 25338080 DWMHVAANUZTUKO-UHFFFAOYSA-N 264.112 0.840 0 40 CCAB Nc1ncccc1C(=O)OCC(=O)NCC(F)(F)F 25784587 VTIVSZJKVWXYJE-UHFFFAOYSA-N 277.202 0.499 0 40 CCAB O=C(CC[C@H]1CCCO1)N1CCN(CCO)CC1 35205914 UXASCNURXBIAFX-GFCCVEGCSA-N 256.346 0.082 0 40 CCAB CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)NC)n1 26423775 ZNRDJQXNHCOGRJ-SSDOTTSWSA-N 255.343 0.949 0 40 CCAB O=S(=O)(c1ccc2ncn(O)c2c1)N1CCOCC1 3284954 UKWFOAUDNJUWOC-UHFFFAOYSA-N 283.309 0.295 0 40 CCAB Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1 57529855 KSGRCXMSCFMKMP-UHFFFAOYSA-N 287.319 0.809 0 40 CCAB C[C@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cc1F 9993319 WUUNCPDRPADPCB-LURJTMIESA-N 274.679 0.915 0 40 CCAB COCc1cc(=O)[nH]c(N2CCC[C@@H](C(=O)O)C2)n1 57329809 BYZBRMRQRZGLKZ-MRVPVSSYSA-N 267.285 0.217 0 40 CCAB Cc1noc(C)c1CNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 95955201 FFLLQBTZIXGHOO-SNVBAGLBSA-N 277.324 0.919 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](CSCC(=O)O)C(=O)O 2583241 YWUCUVXLBDHBEJ-LURJTMIESA-N 279.314 0.782 0 40 CCAB CCS(=O)(=O)NCCSc1nnc(C)[nH]1 171786409 HWIVGPSQWYCMOC-UHFFFAOYSA-N 250.349 0.145 0 40 CCAB COC(=O)c1ccn(Cn2nnc(-c3ccccc3)n2)n1 2787381 BIMDSIHQTGSYHV-UHFFFAOYSA-N 284.279 0.829 0 40 CCAB Cc1ccc(CNC(=O)CC[C@@H]2NC(=O)NC2=O)cc1F 12921536 SJKMSBXVGFAEQB-NSHDSACASA-N 293.298 0.739 0 40 CCAB CCC[C@@H]1CCCN(C(=O)c2nc(O)[nH]c(=O)c2N)C1 95411842 UVLSVBGSNXCXFK-MRVPVSSYSA-N 280.328 0.710 0 40 CCAB COc1ccnc(N2CCC(N3CCNC3=O)CC2)n1 49321516 KRVAVHKMLRVGQD-UHFFFAOYSA-N 277.328 0.479 0 40 CCAB O=C(NCc1ccncc1)NC[C@@H]1CCCS1(=O)=O 95419124 UQUSZXBFJIKFFC-NSHDSACASA-N 283.353 0.458 0 40 CCAB CN(Cc1nnc2n1CCC2)C(=O)CN1CCSC1=O 65575865 UMOSVYNUVWQIAQ-UHFFFAOYSA-N 295.368 0.352 0 40 CCAB C[C@@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)C1CC1 14135692 FAMJXBJFEBRTDA-MRVPVSSYSA-N 293.352 0.405 0 40 CCAB c1ccc(CNCc2cnc(N3CCOCC3)nc2)nc1 62717768 ANOAIUXJFAEQFB-UHFFFAOYSA-N 285.351 0.998 0 40 CCAB CCOC(=O)CN1C(=S)NC(C)(C)C[C@]1(C)O 4863125 QZEVOVBIQZTKEL-NSHDSACASA-N 260.359 0.617 0 40 CCAB CCNC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O 71921726 MRFDBVSWOHZTQU-UHFFFAOYSA-N 285.344 0.202 0 40 CCAB CS(=O)(=O)NC[C@@H](Cc1ccc(F)cc1)C(N)=O 69630901 VJRXNALDKGTYTJ-SECBINFHSA-N 274.317 0.019 0 40 CCAB Cc1cc(N(C)C)nc(N2CCC[C@@H]2C(=O)N(C)C)n1 72237812 YDCQVALMECICJR-LLVKDONJSA-N 277.372 0.908 0 40 CCAB O=C(NCCO)N[C@H]1CCN(c2ccc(F)cc2F)C1 72270271 PWZIZXAAHGFCMZ-JTQLQIEISA-N 285.294 0.835 0 40 CCAB CC(=O)N1CCC(NC(=O)NCCCn2ccnc2)CC1 89930484 IDCMIPZJWFHGAQ-UHFFFAOYSA-N 293.371 0.583 0 40 CCAB Cc1cc(O)n2nc(-c3nc4nc(C)cc(O)n4n3)nc2n1 408722155 PPFIZQFXWKNCIA-UHFFFAOYSA-N 298.266 0.257 0 40 CCAB Cc1nc([C@@H]2CCCN2S(C)(=O)=O)cc(=O)[nH]1 72357115 HLJWDZKRQALDPR-VIFPVBQESA-N 257.315 0.175 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C(=O)O 218525347 XJTYOEJIKVMSHZ-QXEWZRGKSA-N 289.740 0.633 0 40 CCAB CC(=O)N1CCC(CN(CC(=O)O)C2CC2)CC1 79405157 YCHATKYXYDQSDC-UHFFFAOYSA-N 254.330 0.794 0 40 CCAB C[C@H](CS)C(=O)N1C[C@@H]2CCCN2C[C@@H]1C(=O)O 139041101 XHQGSVUFOOTQPA-KXUCPTDWSA-N 272.370 0.312 0 40 CCAB COc1cccc(N2CC[C@@H](CN)S2(=O)=O)c1 222541445 JGKBVSSAFLVQQD-NSHDSACASA-N 256.327 0.562 0 40 CCAB CS(=O)(=O)N1CC[C@H]2C[C@H](c3ccncn3)O[C@@H]2C1 96046143 OJPGKLHOLKBPBH-MVWJERBFSA-N 283.353 0.588 0 40 CCAB O=C(C[C@@]12CNC[C@@H]1COC2)NCc1cccs1 96207185 NDNVSGBCINXBDT-MFKMUULPSA-N 266.366 0.990 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](O)c1cccc(N)c1 96521966 HMOABWBHLQZQTI-WDEREUQCSA-N 259.327 0.098 0 40 CCAB CC(C)N1CC[C@@]2(C[C@@H](NS(C)(=O)=O)CCO2)C1 96107883 FOEPHVVXXUREPB-NWDGAFQWSA-N 276.402 0.568 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(Cc3ccc(C)o3)C[C@H]1O2 248052730 BGEGJRGVHNUWEA-RWMBFGLXSA-N 264.325 0.923 0 40 CCAB CN1C[C@@H]2COCCN2C2(C1)CN(Cc1cccnc1)C2 604381648 JDXHSZLLDROPKK-OAHLLOKOSA-N 288.395 0.282 0 40 CCAB biogenic,in-vitro CO[C@H]1CN(C(=O)Cc2nonc2C)CC[C@@]12CCCO2 257200003 ABPHJCDBNMPWSJ-JSGCOSHPSA-N 295.339 0.717 0 40 CCAB O=C(NC[C@@H]1CN2CCCC[C@H]2CO1)[C@H]1CCCN1 252586570 QXWRDCQQJLMKFA-YNEHKIRRSA-N 267.373 0.108 0 40 CCAB CC(C)n1cc(CNc2cc(C(N)=O)n(C)n2)cn1 256050455 FBMYGNHTTCLKAO-UHFFFAOYSA-N 262.317 0.909 0 40 CCAB O=C(c1ncccn1)N1CCOC[C@@H]1c1ccn[nH]1 257297498 RHMVXMDZIQNDNO-SNVBAGLBSA-N 259.269 0.413 0 40 CCAB Cn1ccnc1C(=O)N1CCO[C@@H](c2cnccn2)C1 257220039 DJGJQFIOQXLHGU-LLVKDONJSA-N 273.296 0.424 0 40 CCAB O=C1C[C@H]2[C@H](CCN2C(=O)C2CC(O)C2)N1CC1CC1 585107676 QGRIXRHXPORLTB-TYUFSLCMSA-N 278.352 0.369 0 40 CCAB CCN(CC(=O)N1CCNC(=O)C1)c1ccccc1 48911609 FNCHKEAFLNTJLN-UHFFFAOYSA-N 261.325 0.471 0 40 CCAB CS(=O)(=O)NCCC(=O)NCc1ccc(Cl)cc1 49081199 OMWBPWXXWOCMTL-UHFFFAOYSA-N 290.772 0.896 0 40 CCAB Cc1cnc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cn1 84258229 IRZIEHOEOGIQSP-KBPBESRZSA-N 290.367 0.456 0 40 CCAB COC(=O)c1ccc(Cn2nc3cnccn3c2=O)s1 97137226 GWNKFGNELYLSLJ-UHFFFAOYSA-N 290.304 0.787 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2nccc(C(F)(F)F)n2)C1 1888834415 ZCVQIQFDPUQZNA-SECBINFHSA-N 278.209 0.899 0 40 CCAB CC1(C)O[C@H]2O[C@@H](CNC(=O)c3ccccc3)[C@@H](O)[C@H]2O1 5063302 KSJJBBYXAUEDAV-FMCLSXCISA-N 293.319 0.654 0 40 CCAB Cc1cc(C)nc(SCC(=O)NCCCO)n1 5537610 LUGHLSHUPZYUMM-UHFFFAOYSA-N 255.343 0.684 0 40 CCAB CNC(=O)CSc1nnnn1-c1cccc(C)c1 11617805 UJUBTMHGWGTDTK-UHFFFAOYSA-N 263.326 0.809 0 40 CCAB O=C(N1CCOCC1)N1CC[C@@H](Oc2ccncc2)C1 127477465 HMIWVZSQUSNXHH-CYBMUJFWSA-N 277.324 0.987 0 40 CCAB COc1cccc(SCC(=O)NCC(=O)O)c1 33435572 NCDRNOSKCVZDAH-UHFFFAOYSA-N 255.295 0.988 0 40 CCAB CC(C)N1C[C@]2(CCN(C(=O)C3CC3)C2)COCC1=O 2037984217 ULRLPWXYZDJRPX-OAHLLOKOSA-N 280.368 0.882 0 40 CCAB O=C(CN1CCN(c2ncccn2)CC1)N1CCCC1 54530903 RMJDSHGIULLUHK-UHFFFAOYSA-N 275.356 0.221 0 40 CCAB Cc1ncnc2c1CCN(C(=O)Cn1ccccc1=O)CC2 1565551059 IWBVBPHGUOUBNL-UHFFFAOYSA-N 298.346 0.574 0 40 CCAB COCC[C@@H]1CO[C@@]2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1 1565552078 JIXXAZQXXCNGJL-JAAXMTQOSA-N 295.379 0.923 0 40 CCAB COC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21 332422 UBCFHBDMRZSAFC-UHFFFAOYSA-N 277.276 0.796 0 40 CCAB O=C(NCc1cccnc1N1CCOCC1)c1cnccn1 31327091 LYAMFSTWKXIQIL-UHFFFAOYSA-N 299.334 0.638 0 40 CCAB O=C(CN1CCSC1=O)Nc1nnc(C(F)(F)F)[nH]1 40493745 JJPSILZLGUKZGO-UHFFFAOYSA-N 295.246 0.931 0 40 CCAB CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C 119645 QMFWBXVMCXPSTI-UHFFFAOYSA-N 265.317 0.511 0 40 CCAB COCCNC(=O)c1cnc2cc(C)ccn2c1=O 40535353 MLKUTGAFPUMTDJ-UHFFFAOYSA-N 261.281 0.379 0 40 CCAB O=C(N[C@@]12CC[C@@H](O)[C@@H](SC1)C2=O)c1ccccc1 100936056 CPHRIAXORVTNSQ-GYSYKLTISA-N 277.345 0.994 0 40 CCAB Nc1ncnc2c1ncn2C[C@@H]1CC[C@H](C(=O)O)O1 51394880 ULAGPVSFVGIAFT-NKWVEPMBSA-N 263.257 0.041 0 40 CCAB Cn1cc(C(=O)NCCN2CCCCCC2=O)cn1 32308882 CLXSDLYTVNJSLO-UHFFFAOYSA-N 264.329 0.553 0 40 CCAB CN1N=C(C(=O)NC[C@H]2Cc3ccccc3O2)CCC1=O 33117007 FSCBXRMEAAOPRB-LLVKDONJSA-N 287.319 0.715 0 40 CCAB CC[C@H](c1nnc(S)n1CCN1CCOCC1)N(C)C 19229943 WGWFKINWKADQOB-LLVKDONJSA-N 299.444 0.912 0 40 CCAB Cc1nn(C)c2ncc(NC(=O)N3CCNC(=O)C3)cc12 61404391 IFKOAEMLOXAXDG-UHFFFAOYSA-N 288.311 0.240 0 40 CCAB COCCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 2954265 WTVKIXGKQSCMTD-JTQLQIEISA-N 254.330 0.540 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)c1cc(C2CC2)on1 78535123 AMNPDYQKUYCUEM-SNVBAGLBSA-N 263.297 0.903 0 40 CCAB COc1cc2c(cc1OC)C(=O)[C@@]1(CO)COC(=O)[C@@H]1C2 1595153 RLDUUEZSGHTTAF-BONVTDFDSA-N 292.287 0.594 0 40 CCAB COC(=O)[C@H](C)N1CCN(Cc2ccccn2)CC1 54187660 TVDSXYNEHFRGAW-LBPRGKRZSA-N 263.341 0.761 0 40 CCAB CC(=O)N[C@H](C(=O)NCc1c(C)cc(C)[nH]c1=O)C(C)C 7118314 PBJUUQCEQDZKBO-ZDUSSCGKSA-N 293.367 0.769 0 40 CCAB O=C(CCn1cncn1)NCCc1ccc2c(c1)OCO2 23748793 MCJBABRXIVCLJQ-UHFFFAOYSA-N 288.307 0.756 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1 106589161 IKGQMOBLZRIEQN-CHWSQXEVSA-N 267.350 0.203 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1cnc2[nH]nc(C)c2c1 57296414 CBDXTWJYQMSNGN-ZETCQYMHSA-N 262.269 0.558 0 40 CCAB CNC(=O)[C@H]1CN(CCOC)c2ccccc2O1 27371556 PSCGNKMXPGECRU-GFCCVEGCSA-N 250.298 0.646 0 40 CCAB O=C1OCC[C@@H]1N1CCN(C(=O)c2cccc(F)c2)CC1 27460130 CMDLLKJTXPOJCG-ZDUSSCGKSA-N 292.310 0.899 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1N 19399348 ZOQVZECSCJTCAL-SECBINFHSA-N 284.337 0.194 0 40 CCAB in-vitro CCc1nnc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)s1 101953499 JIMSLFNYBGDRMJ-ITFKJWCVSA-N 295.320 0.693 0 40 CCAB O=C(CCNC1=NCCN1)N1CCc2sccc2C1 58324518 KDBWIJYKUHXEJG-UHFFFAOYSA-N 278.381 0.572 0 40 CCAB CCONC(=O)[C@@H]1CCCN(c2ncccn2)C1 45141047 DWNWUOLGKSUJQM-SNVBAGLBSA-N 250.302 0.761 0 40 CCAB Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 3396608 VATPRVHFBYAHRP-UHFFFAOYSA-N 295.324 0.526 0 40 CCAB O=C(O)c1cccc(CNS(=O)(=O)C[C@H]2CCCO2)c1 63155541 NKBGHSGNEWEJLJ-GFCCVEGCSA-N 299.348 0.983 0 40 CCAB COC(=O)C[C@H](c1cnn(C)c1)c1c(O)cc(C)[nH]c1=O 72403939 OJPXDVURKBIYLJ-SNVBAGLBSA-N 291.307 0.817 0 40 CCAB Cc1cnc(Nc2ccc3c(c2)OCO3)n(N)c1=O 408979986 PDBPVFBSPWKSOE-UHFFFAOYSA-N 260.253 0.738 0 40 CCAB Cc1ncc2c(n1)CN(CC(=O)NC1CCOCC1)CC2 69454083 OUGFCWDBCIYREI-UHFFFAOYSA-N 290.367 0.438 0 40 CCAB CN(CCCNC(=O)C(F)(F)F)CCN1CCCC1=O 95448110 FVTFOTMGMHYOAJ-UHFFFAOYSA-N 295.305 0.609 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CN(C)CCNC(=O)N(C)C 95456026 FXHPZMXIEJIKSE-OLZOCXBDSA-N 298.431 0.884 0 40 CCAB Cc1ccc(OCC(=O)N2CCOC[C@@H]2C(=O)O)c(C)c1 88375936 JTTXVPXYAOZLSA-GFCCVEGCSA-N 293.319 0.994 0 40 CCAB CC(C)(CO)NC(=O)c1nc2ccccc2c(=O)[nH]1 20721599 UHQDEPLWFHGIMA-UHFFFAOYSA-N 261.281 0.424 0 40 CCAB CC(=O)N[C@H](C(Cl)(Cl)Cl)P(=O)(O)O 27023668 OZMCKSGKGHEMGG-VKHMYHEASA-N 270.436 0.997 0 40 CCAB O=C1CO[C@H]2CN(C3CCOCC3)C[C@H]2N1CC1CC1 67897117 BNPMPIALFQYBGT-KGLIPLIRSA-N 280.368 0.487 0 40 CCAB biogenic,in-vitro O=C1CN(C(=O)Cc2ccc(-n3cccc3)cc2)CCN1 36393407 QPGVJRBXUFSUQM-UHFFFAOYSA-N 283.331 0.978 0 40 CCAB C[C@@H]1C[C@@H](C)CN(Cc2c(N)n(C)c(=O)[nH]c2=O)C1 219780195 LJHHJBJMLXLOSN-RKDXNWHRSA-N 266.345 0.134 0 40 CCAB CC[C@H]1CN(C(=O)NCCOCCOC)C[C@H](C)O1 78925224 BULJWOWMTLLMAG-RYUDHWBXSA-N 274.361 0.858 0 40 CCAB CC(C)N1C[C@H](C(=O)Nc2c[nH]ccc2=O)CC1=O 71957297 ZITZWJGGQPBCCQ-SECBINFHSA-N 263.297 0.570 0 40 CCAB CCOC(=O)[C@@H]1CN(c2cccc(C)c2)C(=O)C(=O)N1 225794379 JWKOMGHBCHERMH-NSHDSACASA-N 276.292 0.390 0 40 CCAB NC(=O)[C@H]1COCCN1C(=O)c1cc2ccccc2o1 91781029 ILYFLCICDTZRHZ-SNVBAGLBSA-N 274.276 0.759 0 40 CCAB CN1C[C@@H]2COC[C@]2(C(=O)NCc2cccs2)C1 96110080 ZJKCZRMUAXYPAA-ZWNOBZJWSA-N 266.366 0.943 0 40 CCAB CCCS(=O)(=O)NC[C@H](C)CN1CCN(C)CC1 96428380 DGMUWVUGATUOCK-LBPRGKRZSA-N 277.434 0.199 0 40 CCAB CN(C)C(=O)C[C@@H]1C[C@H]2CN(C3CCOCC3)C[C@H]2O1 96208607 IIKUYAXLYFSRAZ-FPMFFAJLSA-N 282.384 0.733 0 40 CCAB COc1ccc([C@H](N)c2n[nH]c(Cn3cncn3)n2)cc1 95533688 QGCXKEDBPWPQEK-LBPRGKRZSA-N 285.311 0.501 0 40 CCAB O=C(O)Cn1ccn(Cc2ccccc2)c(=O)c1=O 96516324 QSMHBLGFAIILMC-UHFFFAOYSA-N 260.249 0.143 0 40 CCAB CCc1nc(NC(C)=O)sc1S(=O)(=O)N(C)C 255187348 CXFVWPAYAIWBBE-UHFFFAOYSA-N 277.371 0.914 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnco2)n1 257216300 CTXBIYWVESRMCS-VIFPVBQESA-N 262.269 0.920 0 40 CCAB COc1ccc(C[C@@H]2CN(CC(N)=O)CCO2)cc1 257289234 PXRONJMUXVUVRP-CYBMUJFWSA-N 264.325 0.424 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cscn2)CCN1C(C)C 257277711 NZBZNYCVHIXUOQ-LLVKDONJSA-N 296.396 0.424 0 40 CCAB CCCc1cc(C(=O)N2CC[C@](O)(CN(C)C)C2)no1 257266700 MECNDHHUSORXIC-AWEZNQCLSA-N 281.356 0.766 0 40 CCAB O=C(Nc1cccnc1)c1ccc(-n2cncn2)nn1 96097823 JNRNUMPNGQCCEJ-UHFFFAOYSA-N 267.252 0.705 0 40 CCAB O=C(c1ccc2[nH]ccc2c1)N1CC(N2C(=O)CNC2=O)C1 390825846 IFRLCILVHHUYNF-UHFFFAOYSA-N 298.302 0.544 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)/C=C/c1cnc[nH]1 585288357 XBWWLFSDFNIPGQ-TUAJAWCASA-N 295.339 0.310 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 38580907 BDISLHPIKVZWDN-UYXSQOIJSA-N 255.270 0.918 0 40 CCAB CC(C)CS(=O)(=O)C1CN(C(=O)Cn2cccc2)C1 96380072 VDOKOSCVZWDESF-UHFFFAOYSA-N 284.381 0.770 0 40 CCAB Cc1cc(C)nc(N2CCN(c3cnn(C)c3)C(=O)C2)n1 98018814 IMIWPZCEBDGDAE-UHFFFAOYSA-N 286.339 0.680 0 40 CCAB C=CC(=O)N1CCN(CCn2cccn2)C[C@@H]1CC 585140784 RYSKCJJWUCZCLF-ZDUSSCGKSA-N 262.357 0.992 0 40 CCAB O=c1[nH]c2sc3c(c2c(=O)n1CCO)CCC3 24545286 KVUDFSYCBJAPDH-UHFFFAOYSA-N 252.295 0.232 0 40 CCAB CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C 12232509 DYHHQFWSKJWXJC-UHFFFAOYSA-N 265.317 0.131 0 40 CCAB COCCSc1nnc(N2CCOCC2)n1C 41723191 PFODCLBIEUSFHU-UHFFFAOYSA-N 258.347 0.390 0 40 CCAB COc1ccccc1C(=O)N[C@H]1C=CS(=O)(=O)C1 11667627 LRKAATUZBDSOOI-VIFPVBQESA-N 267.306 0.736 0 40 CCAB Cc1nc(CN2CCN(Cc3cnn(C)c3)[C@@H](C)C2)no1 2298032365 RANFTRWCFRGOPE-NSHDSACASA-N 290.371 0.818 0 40 CCAB CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1 7522065 UVOVHRBULFFDLO-UHFFFAOYSA-N 259.356 0.640 0 40 CCAB O=C(Nc1cccc(C(=O)O)c1)N[C@H]1CCS(=O)(=O)C1 32103047 LVYMVYLXGCBEIU-JTQLQIEISA-N 298.320 0.693 0 40 CCAB O=C1CN(C(=O)C2=COCCO2)c2ccccc2N1 21009810 HHJWZKNQBSCBCG-UHFFFAOYSA-N 260.249 0.860 0 40 CCAB O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cnccn1 32747884 TYUVZYZRLXOSOR-UHFFFAOYSA-N 268.232 0.613 0 40 CCAB COc1cccc(CC(=O)N2CCN(C(C)=O)CC2)c1 33023705 SSSVXVVZIWOBKM-UHFFFAOYSA-N 276.336 0.928 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@@H](c2ccccc2F)N1 12346663 PSYRAVBDRRBFPW-GFCCVEGCSA-N 291.282 0.268 0 40 CCAB CC(C)C[C@@H](C)N(C)C(=O)C[C@H]1NC(=O)NC1=O 42726141 KIAUGVBDZGYDJG-RKDXNWHRSA-N 255.318 0.478 0 40 CCAB COC(=O)c1c[nH]c2nc(-c3ccccc3)nn2c1=N 105894577 LCZFEWISCPZZAT-UHFFFAOYSA-N 269.264 0.990 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2cc(F)ccc2F)CCO1 43700655 BUXDNWGUPFCEKX-SNVBAGLBSA-N 271.219 0.890 0 40 CCAB COC(=O)N1[C@@H](C)[C@@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)O 102867609 QAOKJXBCIUHDPZ-ABXGFROZSA-N 269.253 0.413 0 40 CCAB O=C(CC[C@@H]1NC(=O)NC1=O)N[C@H]1CCCc2occc21 97636945 DGFPGPQTNHCRBD-UWVGGRQHSA-N 291.307 0.761 0 40 CCAB O=C(Cn1cccn1)N[C@@H]1CCCN(c2ncccn2)C1 44969504 IGKMLCLNBCECEL-GFCCVEGCSA-N 286.339 0.458 0 40 CCAB CC(C)NC(=O)[C@@H]1C[C@H]2CN(c3nncs3)C[C@H]1O2 107845340 MLPWQSJWNAIRAM-IVZWLZJFSA-N 282.369 0.656 0 40 CCAB CC(C)OCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O 2158205 BLTYHKOYVOKCHR-OXJKWZBOSA-N 295.335 0.668 0 40 CCAB biogenic CC[C@](C)(O)CNC(=O)Nc1ccc(-n2cncn2)nc1 58308252 OXIMTMATINOKMT-ZDUSSCGKSA-N 290.327 0.945 0 40 CCAB CCOc1ccc(CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 12884165 FSCFZDMVWQEMTD-GFCCVEGCSA-N 297.376 0.931 0 40 CCAB C[C@@H]1OCC[C@@H]1[S@@](=O)CC(=O)N1CCCCC1 179105169 RETPAQJCPWPQKY-DINDLPBHSA-N 259.371 0.925 0 40 CCAB CC(=O)N1CCC(NC(=O)c2ccc(N(C)C)nc2)CC1 46319505 FKKBPFKRGQHYNG-UHFFFAOYSA-N 290.367 0.888 0 40 CCAB COc1ncccc1C(=O)NC[C@H](C)N1CCOCC1 29963714 KCKWFODPFRAFOV-NSHDSACASA-N 279.340 0.541 0 40 CCAB O=C(NCCN1CCOCC1)[C@H]1CCCC[C@H]1C(=O)O 2767627 NYXMSLOCFJQISG-NWDGAFQWSA-N 284.356 0.326 0 40 CCAB CSc1ncc(CNCCN2CCOCC2)cn1 62718331 HQSAZXPKDRIUCY-UHFFFAOYSA-N 268.386 0.620 0 40 CCAB CCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C 13758814 RZHHYVOCXKFZHI-UHFFFAOYSA-N 251.290 0.265 0 40 CCAB C[C@H](CNC(=O)NCCn1ccnc1)N1CCCC1 65437111 ATQZOSYXVKIVLH-GFCCVEGCSA-N 265.361 0.667 0 40 CCAB CC(=O)NCC(=O)N1CCN(c2ccncc2Cl)CC1 95437747 GRAWPLOAKVBUPW-UHFFFAOYSA-N 296.758 0.520 0 40 CCAB C[C@H](O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O 5425144 BCHACWAJZOMXHR-ISVAXAHUSA-N 276.292 0.661 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@H]2C=CS(=O)(=O)C2)c1 4783677 PNXPQICCPAQZLT-JTQLQIEISA-N 297.332 0.744 0 40 CCAB Nc1nc(N)nc(COC(=O)CCc2cccs2)n1 7502831 IJSLLSAESGDLFJ-UHFFFAOYSA-N 279.325 0.774 0 40 CCAB CC(C)NC(=S)NCc1ccc(S(N)(=O)=O)cc1 17022009 XXCGFEVNRMVPSW-UHFFFAOYSA-N 287.410 0.707 0 40 CCAB CCCCOC(=O)[C@@H](C)Nc1nnc(O)nc1O 8586297 GCBXUTDKTXHMAY-ZCFIWIBFSA-N 256.262 0.427 0 40 CCAB CC(=O)N[C@@H](C(=O)N[C@@H]1CCc2nnc(C)n2C1)C(C)C 97198919 COHXSAPUMKKKOE-DGCLKSJQSA-N 293.371 0.178 0 40 CCAB CC[C@@H](CO)N1CCN(C(=O)Cc2ccccc2O)CC1 95977880 RQPCAKPNWXUISE-AWEZNQCLSA-N 292.379 0.850 0 40 CCAB CC(=O)NCCCS(=O)(=O)c1ccc(C)cn1 95977398 LQTRADKKCXVTNK-UHFFFAOYSA-N 256.327 0.690 0 40 CCAB Cn1cc(CCNC(=O)c2ccc(=O)n(C)c2)cn1 95954468 YCKMXCXQJOSPAT-UHFFFAOYSA-N 260.297 0.091 0 40 CCAB NC(=O)[C@@H](NC(=O)[C@@H]1CCCOC1)c1ccc(F)cc1 95944591 IVLCRHUHHGTBEA-PWSUYJOCSA-N 280.299 0.895 0 40 CCAB CN1CCCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)CC1 32674242 ONGIJYJEKBITBT-ZDUSSCGKSA-N 293.411 0.942 0 40 CCAB CC(C)c1noc(CCC(=O)NCC(=O)N2CCCC2)n1 36393500 BIVXIMHBBATVNJ-UHFFFAOYSA-N 294.355 0.864 0 40 CCAB O=C(O)CC[C@@H]1CCCN(C(=O)CCn2cncn2)C1 43583906 NJAMVBNTZUXZOX-NSHDSACASA-N 280.328 0.772 0 40 CCAB CCN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 37487437 IHKZRZOJHPJARO-OLZOCXBDSA-N 269.366 0.666 0 40 CCAB C[C@H](O)c1ccn(Cc2nnnn2-c2ccccc2)n1 128895014 SXTJQPVEMIZUMR-JTQLQIEISA-N 270.296 0.960 0 40 CCAB COc1ccc(CCC(=O)O)cc1S(N)(=O)=O 36155501 QOPGBNMMVGHNPB-UHFFFAOYSA-N 259.283 0.360 0 40 CCAB Cc1c(C(=O)N2CCN(C)CC2)cnc2ccnn12 38829562 WDHHHXZXPOUSDU-UHFFFAOYSA-N 259.313 0.425 0 40 CCAB Cc1cccn2cc(CCNS(C)(=O)=O)nc12 80787166 QSRCHYWYLVMUOO-UHFFFAOYSA-N 253.327 0.734 0 40 CCAB CC(=O)N[C@@H](CS[C@@H](C)CCC(=O)O)C(=O)O 83263397 ZDXUMBAEFMQZCO-XPUUQOCRSA-N 263.315 0.562 0 40 CCAB CN1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1 225465068 WFSCTDDHDVSYNV-LLVKDONJSA-N 297.424 0.623 0 40 CCAB biogenic,in-vitro O=C(Cn1cccn1)N1CCC[C@H](Oc2cnccn2)C1 225472053 TYMNODHGKGKSJK-LBPRGKRZSA-N 287.323 0.743 0 40 CCAB CCN1C(=O)[C@]2(CC[C@@H]3CN(C(=O)NC)C[C@@H]32)N=C1C 96087542 DERXKUWFPDDPMH-UHIISALHSA-N 278.356 0.687 0 40 CCAB O=C(Nc1cnn([C@@H]2CCOC2)c1)c1ccc(=O)[nH]n1 96123008 NQJVLBXXVYLLLT-SECBINFHSA-N 275.268 0.180 0 40 CCAB CN(C)C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2 96108248 NHLCZKVASPLRFJ-MFKMUULPSA-N 266.320 0.630 0 40 CCAB Cc1ccnc2nc(-c3nc([C@@H]4CCOC4)no3)nn12 96462718 QHQKKRPKBHFZJS-MRVPVSSYSA-N 272.268 0.987 0 40 CCAB COCCCNC(=O)CCNC(=O)c1cc(C)nn1C 96192447 RQISMIIVSHYBTF-UHFFFAOYSA-N 282.344 0.001 0 40 CCAB CC(=O)N1CCO[C@@H]2CCN(c3ncc(F)cn3)CC[C@H]21 96249506 ZXBSYEVHFZWXMQ-CHWSQXEVSA-N 294.330 0.832 0 40 CCAB COCCOc1cc(C(=O)NCc2nc(C)no2)ccn1 244970144 HLPASDDWMSJMLY-UHFFFAOYSA-N 292.295 0.728 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)c2ccsc2)CC[C@@H]1O 257257474 KPSJEOOIHCKOMG-RYUDHWBXSA-N 282.365 0.850 0 40 CCAB CCN1CCC[C@H](CNS(=O)(=O)[C@H]2CCO[C@@H]2C)C1 253370896 XRMKHVZCRKINII-UPJWGTAASA-N 290.429 0.815 0 40 CCAB O=C(NCCn1nnc2ccc(F)cc2c1=O)C1CCC1 253396205 DIEILMRSFCQORF-UHFFFAOYSA-N 290.298 0.847 0 40 CCAB O=C(c1cnccn1)N1CCC(N2C(=O)COC2=O)CC1 253407509 WNGHYIYCLCUYGE-UHFFFAOYSA-N 290.279 0.060 0 40 CCAB COc1ccc(CC(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)cc1 257333423 YBLXDTQKIAGBLQ-UMVBOHGHSA-N 279.336 0.892 0 40 CCAB COc1cccc([C@@H](CNS(C)(=O)=O)OC)c1 96390152 MJUITHTVTLZPNS-LLVKDONJSA-N 259.327 0.932 0 40 CCAB O=C(Cn1cccn1)N1CCC[C@@H](Oc2ncccn2)C1 575604678 CMZFNTDVFNMDBC-GFCCVEGCSA-N 287.323 0.743 0 40 CCAB CO[C@@]1(COc2ccccc2C)CCN(CC(N)=O)C1 585274772 NLIAAKUPBHBUSX-HNNXBMFYSA-N 278.352 0.950 0 40 CCAB CCOC[C@H]1CN(C)C2(C1)CN(C(=O)c1cnn(C)c1)C2 585093776 FLZLXCLPFDZXIA-GFCCVEGCSA-N 292.383 0.603 0 40 CCAB C[C@@H](CC(=O)N1CCN(C[C@@H](C)O)CC1)n1cccc1 70040411 KOCIGYCPAAIYRZ-UONOGXRCSA-N 279.384 0.964 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NC[C@H](C)N1CCOCC1 89900881 MKJKICZQKHKMIK-STQMWFEESA-N 295.387 0.292 0 40 CCAB Cc1cn2c(n1)CC[C@H](NS(=O)(=O)c1c[nH]cn1)C2 90168412 CYBUXWVWPHRBGO-VIFPVBQESA-N 281.341 0.208 0 40 CCAB O=C([C@H]1CCCO1)N1CC(OC[C@H]2CCOC2)C1 1565522347 NJHUESHLVRYVGV-CMPLNLGQSA-N 255.314 0.429 0 40 CCAB O=C(NCCCO)[C@@H]1CCCN(c2ncccn2)C1 13656108 TUQRMRREUPVXAN-LLVKDONJSA-N 264.329 0.192 0 40 CCAB CN(C[C@@H]1Cc2ccccc2CO1)C(=O)[C@H]1CCC(=O)N1 225787567 BPTPPXBFBGPVSB-UONOGXRCSA-N 288.347 0.865 0 40 CCAB CCn1c(C)cc(C(=O)CN2CCNC(=O)C2)c1C 36389720 MWGMZRCWQNFCCH-UHFFFAOYSA-N 263.341 0.739 0 40 CCAB O=C(N[C@H]1CCCN(CCn2nccn2)C1)C1CC1 1889077214 KLXLOABEKAOREJ-LBPRGKRZSA-N 263.345 0.269 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)/C=C/c1ccc(F)cc1 19430775 SDLSFNVVWHPYMT-CXILLOQGSA-N 279.267 0.885 0 40 CCAB O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1c1cccnc1 1166519125 GPDCCFJXQMXKHN-AAEUAGOBSA-N 281.319 0.971 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2 5250972 AWMURGZHACTJII-UHFFFAOYSA-N 293.323 0.074 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(OC)cc1OC 9914918 ICLIMMRZURPIRU-VIFPVBQESA-N 296.323 0.529 0 40 CCAB CC(C)N1CCC(CNC(=O)C(=O)Nc2ccon2)CC1 12441373 YPKYBAXLYYLZGJ-UHFFFAOYSA-N 294.355 0.850 0 40 CCAB CC(C)(C)OC(=O)[C@@H]1C[C@H](N2[C@H]3CC[C@H]2CNC3)CCN1 618073235 KXAFDSBBVPWALY-RFGFWPKPSA-N 295.427 0.885 0 40 CCAB COC(=O)c1ccccc1N(C)C(=O)C1CN(C(C)=O)C1 70810337 OBYSUDGIUHLZDW-UHFFFAOYSA-N 290.319 0.914 0 40 CCAB C[C@H](N)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100116002 QEDGSRCMIJUGBU-DCAQKATOSA-N 261.325 0.141 0 40 CCAB CCOC(=O)CN1C(=O)[C@@](O)(CC(C)=O)c2ccccc21 207013 PZJOUXGFROWATL-OAHLLOKOSA-N 291.303 0.763 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)[C@H]2CC=CCC2)CC1 32771043 LWZAZBKAVNAVCJ-NSHDSACASA-N 286.397 0.883 0 40 CCAB C[C@@H]1N[C@]2(C(=O)N(C)c3ccccc32)[C@H]2C(=O)N(C)C(=O)[C@H]12 103012422 HTEHFYRUWUGBHN-COWRGJDNSA-N 299.330 0.081 0 40 CCAB CCN(CC)C(=O)CSc1nnc(CCN)o1 533142 IQKQBCKDORLDHJ-UHFFFAOYSA-N 258.347 0.531 0 40 CCAB CCc1nnsc1C(=O)N1CCC[C@@H](NC)C1 87455566 QKVAKEIWYQCSEF-MRVPVSSYSA-N 254.359 0.925 0 40 CCAB CC[C@@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1602856 PRRVXLPKMGNIEC-SSDOTTSWSA-N 265.317 0.181 0 40 CCAB OC1CCN(CCCCN2CCC(O)CC2)CC1 1873302 XSTCKACPHTUHHS-UHFFFAOYSA-N 256.390 0.680 0 40 CCAB CCOC(=O)CN(C)Cc1nc(CC)cc(=O)[nH]1 79102208 VHKSHDDTGYNKEZ-UHFFFAOYSA-N 253.302 0.327 0 40 CCAB COC(=O)[C@H](CN1CCN(C)CC1)[C@@H](O)c1ccncc1 22924171 PMPOLYPXINZKOK-KGLIPLIRSA-N 293.367 0.152 0 40 CCAB Nc1ccc(-c2nnn(CC(=O)N3CCCC3)n2)cc1 873685 YHQGUEYCDLJEPR-UHFFFAOYSA-N 272.312 0.545 0 40 CCAB Nc1nc(SCN2C(=O)c3ccccc3C2=O)n[nH]1 6606463 ROJRPHHSNAXNNR-UHFFFAOYSA-N 275.293 0.733 0 40 CCAB O=C(Cn1cnnn1)Nc1ccc2c(c1)OCCO2 7598742 CBITZTGEZRWZNI-UHFFFAOYSA-N 261.241 0.083 0 40 CCAB COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2[C@@H]3C4[C@H]3[C@@H]1[C@H]1[C@@H]2C41C 104281370 VUBLRNDLIUQCSP-PKLPXGHVSA-N 262.305 0.953 0 40 CCAB Cc1cccc(CN2CC[C@H]3[C@H]2CC(=O)N3CCO)n1 107251699 PYHBVQSPSSSTPT-UONOGXRCSA-N 275.352 0.558 0 40 CCAB Cc1cc(NC(=O)NC[C@H](C)N2CCOCC2)n(C)n1 43433673 AHKSWSJMJBHHQU-NSHDSACASA-N 281.360 0.571 0 40 CCAB Nc1nc2c(s1)c(=O)[nH]c(=O)n2Cc1cccnc1 1430230 MRRGZLVABSSPDG-UHFFFAOYSA-N 275.293 0.172 0 40 CCAB O=C([C@@H]1C[C@H]2CN(CC3CC3)C[C@H]1O2)N1CCOCC1 107264330 XCJZSIYIBKPXKX-BFHYXJOUSA-N 280.368 0.345 0 40 CCAB C[C@@H](NC(N)=O)C(=O)NCCOc1ccc(Cl)cc1 26906682 VLYKUARXERLCCF-MRVPVSSYSA-N 285.731 0.892 0 40 CCAB C[C@@H](Nc1cccc(Cn2cccn2)c1)C(=O)NC(N)=O 27013785 QKYOPHKAYWNRHX-SNVBAGLBSA-N 287.323 0.927 0 40 CCAB CN1N=C(C(=O)NCCc2ccccn2)CCC1=O 44893735 WNMCOQOEVJBMAZ-UHFFFAOYSA-N 260.297 0.349 0 40 CCAB NC(=O)CC1CCN(C(=O)Nc2nncs2)CC1 44944920 QDMXDFLNBCGLOO-UHFFFAOYSA-N 269.330 0.657 0 40 CCAB Cc1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1N 3486376 MVNYIPQDYBIBFF-UHFFFAOYSA-N 286.361 0.017 0 40 CCAB C[C@@H](O)CNS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1 45875418 HMNMMNLSQOSHKE-SECBINFHSA-N 298.364 0.238 0 40 CCAB Cc1noc(C)c1CS(=O)(=O)CCC(=O)NC1CC1 46106841 NWLYDDSKWHLAHH-UHFFFAOYSA-N 286.353 0.875 0 40 CCAB CCCN(CC(=O)O)C(=O)c1nc2nc(C)cc(C)n2n1 38020003 FNGQBPDYLOLWBB-UHFFFAOYSA-N 291.311 0.678 0 40 CCAB CCOC(=O)[C@@](NC(C)=O)(N1CCOCC1)C(F)(F)F 19419466 XYUOPOWSAKWWMC-SNVBAGLBSA-N 298.261 0.276 0 40 CCAB NC(=O)[C@@H]1CN(CC(=O)NC2CC2)c2ccccc2O1 9364657 OFUKKGJEYMUPBR-LBPRGKRZSA-N 275.308 0.018 0 40 CCAB C[C@H](Sc1nnnn1C(C)(C)C)C(=O)N1CCOCC1 9315969 QAZCOQCIAUZXTC-VIFPVBQESA-N 299.400 0.768 0 40 CCAB CN(C)C[C@](C)(O)CN[C@H]1CCN2CCC[C@@H]2C1 90776331 NYPLLELCFRUTBY-BFHYXJOUSA-N 255.406 0.515 0 40 CCAB Cc1cc2ncn(-c3nn(C)c(=O)n(C)c3=O)c2cc1C 7974743 QAAGFDYQPOUJGL-UHFFFAOYSA-N 285.307 0.435 0 40 CCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ncccn1 8156874 CTDHPVLJQBLHFX-UHFFFAOYSA-N 289.295 0.280 0 40 CCAB O=C(Cn1ccc(C(F)(F)F)n1)N1CC(CO)C1 91488346 XDFIEDQSUJAUIE-UHFFFAOYSA-N 263.219 0.353 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCN(C[C@@H](C)O)CC2)no1 69652601 GFLKXLPDOXYKNF-PWSUYJOCSA-N 296.371 0.308 0 40 CCAB CCCS(=O)(=O)NC1CCN(CCC(=O)O)CC1 69700054 KYLZVHBSIVQGPA-UHFFFAOYSA-N 278.374 0.255 0 40 CCAB CCOC[C@H](O)CN1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 89986669 DNHXUNUXKXUWMP-WDEREUQCSA-N 296.371 0.085 0 40 CCAB CCC[C@H](NCCN[C@H](CCC)C(=O)O)C(=O)O 23480216 VPFGDOWWZITAAI-AOOOYVTPSA-N 260.334 0.672 0 40 CCAB NCc1ccc(CN2CCS(=O)(=O)CC2)cc1 36160042 YFENUJFKDSHLRO-UHFFFAOYSA-N 254.355 0.376 0 40 CCAB COc1ncccc1C(=O)NCCCn1ncccc1=O 38517350 QJGYODTUJXQWHL-UHFFFAOYSA-N 288.307 0.467 0 40 CCAB CCOC(=O)[C@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C 34212774 WJMVAMUASKTIQZ-DTWKUNHWSA-N 259.302 0.920 0 40 CCAB CN(C)CC(=O)N[C@](C)(C(N)=O)c1cccc(Cl)c1 123916248 CGSMMZQQCNVFBC-ZDUSSCGKSA-N 283.759 0.718 0 40 CCAB CC(=O)N1CC[C@H]1c1cc(NCC[S@](C)=O)nc(C)n1 72387639 XFPXFBGCLNLNLM-FKIZINRSSA-N 296.396 0.869 0 40 CCAB CN(C)CCCNC(=O)CCc1nc2ncccc2[nH]1 79494176 MDRWXANIEUPBLU-UHFFFAOYSA-N 275.356 0.958 0 40 CCAB Cc1ccnc([C@H]2CCCN2S(=O)(=O)N(C)C)n1 72348507 OHJOIBLDUKCZPA-SNVBAGLBSA-N 270.358 0.728 0 40 CCAB CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2C(=O)O)cc1 45173806 PECRYOBNUYLFSF-GHMZBOCLSA-N 297.332 0.427 0 40 CCAB Cn1ccnc(NC(=O)NCCc2ccccn2)c1=O 97234842 MKCBLFBAPBNTMO-UHFFFAOYSA-N 273.296 0.540 0 40 CCAB CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)N(C)C 96057877 CYJLNQDOOZRAKP-DMDPSCGWSA-N 299.371 0.005 0 40 CCAB CN1CC[C@@]2(COCc3cnc(N4CCOCC4)nc32)C1 96244175 SOAQIZDHNWXNCW-HNNXBMFYSA-N 290.367 0.417 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)c1cnsn1)C2 97199250 JCORSZDMEGYFJB-MRVPVSSYSA-N 263.326 0.788 0 40 CCAB CCOC[C@@H]1CN(S(=O)(=O)CC)Cc2nn(C)cc21 96060408 HHULIYSBTSDKCQ-JTQLQIEISA-N 287.385 0.706 0 40 CCAB Cc1ncnc2c1CCN(C(=O)c1ccnnc1)CC2 96254976 PHLXKXGUTVTAKH-UHFFFAOYSA-N 269.308 0.816 0 40 CCAB Cc1nnnn1CC(=O)N[C@H](C)c1cccs1 96467727 NMYMAAHXMAUZLL-SSDOTTSWSA-N 251.315 0.920 0 40 CCAB O=C(NC[C@H]1CC[C@@]2(CNCCOC2)O1)c1cccnc1 96052390 SGLRJNAUPFIAPZ-HIFRSBDPSA-N 291.351 0.349 0 40 CCAB CCn1cc([C@@H]2[C@H](C(=O)O)CCC(=O)N2C)cn1 96515701 SZZDWLGQKBRLOV-MWLCHTKSSA-N 251.286 0.897 0 40 CCAB COC[C@H]1CN([C@@H]2CCOC2)Cc2ccnn2C1 96188920 HWRFGNBLUMGMOQ-WCQYABFASA-N 251.330 0.750 0 40 CCAB COc1ccccc1CN1CCN(C(C)=O)C[C@@H]1C(N)=O 257284874 PERRSLDEMYZSBD-CYBMUJFWSA-N 291.351 0.213 0 40 CCAB Cn1ccnc1C(=O)N1CCO[C@@H](c2cccc(N)n2)C1 257240728 HUWXCOFNLMWNGA-LLVKDONJSA-N 287.323 0.611 0 40 CCAB O=C(NCC[C@@H](O)c1ccoc1)C(=O)NC[C@@H]1CCCO1 90613276 XSESMMLFFSXBMN-NWDGAFQWSA-N 296.323 0.115 0 40 CCAB CC1=NCCNCCNCCN=C(C)c2cccc1n2 1547138095 HVTJBMPWCNXRAK-UHFFFAOYSA-N 273.384 0.892 0 40 CCAB C[C@@H](NC(=O)C1CN(S(C)(=O)=O)C1)c1ccccc1 70817293 DMXHAVLZZGXCMV-SNVBAGLBSA-N 282.365 0.755 0 40 CCAB COC[C@](C)(O)CNC(=O)c1cc(C2CC2)on1 75170426 ZANDJAXEKKJRLO-GFCCVEGCSA-N 254.286 0.679 0 40 CCAB O=C(NC[C@@]1(O)CCOC1)C(=O)Nc1ccccc1F 179651160 BGFIMSREFLGZGE-ZDUSSCGKSA-N 282.271 0.032 0 40 CCAB CCOC(=O)C1(C(=O)OCC)NC(=O)C[C@H]1C(C)C 5854918 GHUDFDQSAFRDJZ-VIFPVBQESA-N 271.313 0.644 0 40 CCAB Cc1cc(C(=O)NC2CN(c3ccccn3)C2)nn1C 1888843144 MXVDZOJQWRVHEC-UHFFFAOYSA-N 271.324 0.742 0 40 CCAB CC(C)c1nsc(N2CC(N3CCNC(=O)C3)C2)n1 1889059857 CTIJXAPRKHTYHZ-UHFFFAOYSA-N 281.385 0.282 0 40 CCAB COc1ccc(C(=O)NCCN2CCOCC2)cc1F 23623621 AJVYAQNMGQBZIL-UHFFFAOYSA-N 282.315 0.896 0 40 CCAB C[C@@H](NS(=O)(=O)c1cc(F)cc(F)c1)C(N)=O 10518671 OXSPRUPVZQBWDQ-RXMQYKEDSA-N 264.253 0.117 0 40 CCAB C[C@]1(C(=O)N2CCN(C3CCCC3)CC2)CNCCO1 257245048 INWZASCBKPCIKL-OAHLLOKOSA-N 281.400 0.452 0 40 CCAB CC1CC(C(=O)N2C[C@@H]3CN(CCN(C)C)C(=O)[C@H]3C2)C1 1565545635 LWNIKUNFYPBDKZ-HOAMVYINSA-N 293.411 0.511 0 40 CCAB CC(C)NS(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1 109381 BOKVTOABWZAGLB-NSHDSACASA-N 282.365 0.977 0 40 CCAB O=C(NCc1nnnn1-c1cccc(F)c1)C1CC1 10593244 NTRUJRZCQZSOEK-UHFFFAOYSA-N 261.260 0.828 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2cnn(C)c2)C[C@@H](C)O1 40528004 UZUJTWGEJAECQS-RKDXNWHRSA-N 259.331 0.218 0 40 CCAB NC(=O)[C@H]1CCCN(c2cc(Cl)nc(N)n2)C1 40490490 LYHRQOBYNUDBCF-LURJTMIESA-N 255.709 0.414 0 40 CCAB O=C(NCc1nc2ccccc2s1)[C@H]1C[C@@H](O)CN1 40810043 WZUNPAVSYDHTSI-PSASIEDQSA-N 277.349 0.635 0 40 CCAB NC(=O)NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 102387202 GHCVZDHVVPUUCT-XHNCKOQMSA-N 254.286 0.551 0 40 CCAB COC[C@H](C)S(=O)(=O)NCc1cccc(N)c1 97094627 NJTXGUKZFVNSKL-VIFPVBQESA-N 258.343 0.723 0 40 CCAB CC[C@@H](C)[C@H](NC(=O)N1CCOCC1)C(=O)OC 539492 GQZIMDKFUGFLJD-ZJUUUORDSA-N 258.318 0.616 0 40 CCAB CCOC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12 37564677 NFWDYGGEBHURGT-UHFFFAOYSA-N 275.264 0.216 0 40 CCAB COc1cccc(NC(=O)CN2C(=O)CSCC2=O)c1 2710710 HUDRRWDGQQRXIQ-UHFFFAOYSA-N 294.332 0.736 0 40 CCAB Cc1nn(C)c2cnn(CCCNC(=O)[C@H]3CCCO3)c12 57279063 XZLNNICFLXRZST-GFCCVEGCSA-N 291.355 0.764 0 40 CCAB COc1cccc(NC(=O)CN2CCN(C(C)=O)CC2)c1 34858406 SPVUJXYFJQEYEV-UHFFFAOYSA-N 291.351 0.798 0 40 CCAB COc1ccccc1CC(=O)NC[C@@H]1CCS(=O)(=O)C1 44718817 PYKUYLLVZUZXOA-NSHDSACASA-N 297.376 0.789 0 40 CCAB NC(=O)c1ccc(N2CCN(c3ccncc3)CC2)nc1 44892164 UWCHHDRHYKUUCR-UHFFFAOYSA-N 283.335 0.902 0 40 CCAB CNC(=O)CS(=O)(=O)c1ccc(F)c(Cl)c1 44947342 XMQAZCMSYHDGFS-UHFFFAOYSA-N 265.693 0.999 0 40 CCAB Cc1cnc(S(=O)(=O)Cc2ccc(C(N)=O)cc2)nc1 48365644 MTNSPVODCPRUMP-UHFFFAOYSA-N 291.332 0.858 0 40 CCAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2CCCO2)cc1 2332736 DJZOMWYXGRDROK-ZDUSSCGKSA-N 292.335 0.607 0 40 CCAB COCc1cccc(S(=O)(=O)NCC(C)(C)N)c1 178966627 LTRSEHYJBSXMAQ-UHFFFAOYSA-N 272.370 0.849 0 40 CCAB S=C(NCCN1CCNCC1)Nc1ccccc1 23473154 LVMHOSKJAIUVOO-UHFFFAOYSA-N 264.398 0.878 0 40 CCAB CCn1nc(C)c(C(=O)Nc2cn(C)nc2C(N)=O)c1C 2781564 OJRCZJQRBKKENQ-UHFFFAOYSA-N 290.327 0.605 0 40 CCAB C[C@H]1CN(C(=O)CN2CC(n3cccn3)C2)C[C@@H](C)O1 72267706 ZNAFTYIZOHYILC-TXEJJXNPSA-N 278.356 0.376 0 40 CCAB CCCNC(=O)NC(=O)COC(=O)c1cnc(C)cn1 6138680 NVAXUCBSNMOGAS-UHFFFAOYSA-N 280.284 0.178 0 40 CCAB Cc1cccc(CS(=O)(=O)CCS(C)(=O)=O)c1 65517982 RXYUNHONFKYYOO-UHFFFAOYSA-N 276.379 0.954 0 40 CCAB CCOC(CN1C[C@H]2OCCN(C)[C@@H]2C1)OCC 97161672 ASAGKKBKOXBURC-VXGBXAGGSA-N 258.362 0.400 0 40 CCAB O=C(O)[C@H]1CC[C@@H](O)N1C(=S)NCc1ccccc1 4834062 AZGXAYOCLPMSRX-GHMZBOCLSA-N 280.349 0.929 0 40 CCAB Cn1c(COC(=O)c2cc(Cl)c[nH]2)cc(=O)n(C)c1=O 9482857 INIYQJUUQWBBMG-UHFFFAOYSA-N 297.698 0.423 0 40 CCAB C[C@@H](Sc1nnc(C2CC2)n1C)C(=O)NC(N)=O 9544376 YWZMNMHMMCHFHT-RXMQYKEDSA-N 269.330 0.368 0 40 CCAB COC(=O)c1cc(CN2CCNC(=O)C2)oc1C 7989820 ROEZBSFRJUWTKD-UHFFFAOYSA-N 252.270 0.306 0 40 CCAB Cc1cnn(C[C@@H]2CN(c3cc(C)nc(N)n3)CCO2)c1 69453984 LGAXFSQSKBYIPI-LBPRGKRZSA-N 288.355 0.778 0 40 CCAB C/C=C/C=C/C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 69631405 VQYPGPDAVJIKKH-GHMWDHKOSA-N 298.408 0.496 0 40 CCAB O=C(O)CCNC(=O)Cc1ccc2c(c1)OCCO2 82572513 IKYLQEGPBNIZNG-UHFFFAOYSA-N 265.265 0.591 0 40 CCAB O=C(COC(=O)c1cccc(-n2cnnn2)c1)NC1CC1 9745104 DHROVLQIECKIAA-UHFFFAOYSA-N 287.279 0.098 0 40 CCAB Cc1nc(CN2C[C@@H](C(N)=O)O[C@H](C)C2)oc1C 89558372 LLDGIDNLAMJSKX-XCBNKYQSSA-N 253.302 0.366 0 40 CCAB CC(C)[C@H](CNC(=O)N[C@H](C)c1nncn1C)N(C)C 89791357 FLHFVFGLLOSFSC-MNOVXSKESA-N 282.392 0.762 0 40 CCAB O=C(O)CNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 35097147 JDGOPAWQCLWSLC-UHFFFAOYSA-N 294.351 0.520 0 40 CCAB COCC(=O)N1CCC[C@H]1c1cccc(CCC(N)=O)n1 72360494 GARHCWVECJQPDB-ZDUSSCGKSA-N 291.351 0.809 0 40 CCAB Cc1ccc(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)s1 72379643 FVFSCAHSTIWJRG-CYBMUJFWSA-N 282.365 0.702 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CO 218463695 GFONSLHUPCCHSF-SRVKXCTJSA-N 289.784 0.930 0 40 CCAB CON(C)C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 75249438 LVKFLQJYMCSXNX-QMMMGPOBSA-N 262.265 0.691 0 40 CCAB Cc1cc(-c2noc(CNC(=O)c3ccnn3C)n2)no1 225813886 BBENVAKLOGKANQ-UHFFFAOYSA-N 288.267 0.697 0 40 CCAB CC[C@H](N[C@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)OC 192850904 HRPFUNPXYKCMFZ-YUMQZZPRSA-N 282.262 0.691 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1cccnc1 136631919 JERWRHFLMJMVBC-NOOOWODRSA-N 274.276 0.352 0 40 CCAB CN1CCN(C(=O)c2nnc3ccccc3n2)CC1 46088179 VHNYPUDWHWNRPN-UHFFFAOYSA-N 257.297 0.412 0 40 CCAB COC(=O)COc1c(O)cc(C(=O)OC)cc1O 149553415 ZCMKAVDIUQXNMB-UHFFFAOYSA-N 256.210 0.436 0 40 CCAB CC[C@H](Oc1ccccc1C)C(=O)NCC(N)=O 96454174 AHYOZNYCXTUTPY-JTQLQIEISA-N 250.298 0.754 0 40 CCAB Cc1nc(N[C@@H]2CCc3nnc(C)n3C2)c2cnn(C)c2n1 97199324 CJTZXBOJMHNSPV-SNVBAGLBSA-N 298.354 0.999 0 40 CCAB O=C(N[C@@H]1CC[S@](=O)C1)c1cccc(-n2cccn2)n1 96449905 LOPKXWBRJADUCG-CFMSYZGJSA-N 290.348 0.518 0 40 CCAB Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2CCOCC2)cn1 96200593 LKYLRUVBGFCDRG-KBPBESRZSA-N 293.367 0.351 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)NC[C@H]2C(=O)O 97758979 DQTUUKQMHSAXSC-SDBXPKJASA-N 284.312 0.444 0 40 CCAB Cc1ccc2nc(C3CCN(C(=O)CO)CC3)nn2c1 96260704 BICGFRDJCZXMRU-UHFFFAOYSA-N 274.324 0.736 0 40 CCAB CNC(=O)CN1CCN(C(C)=O)[C@H](c2ccccc2)C1 257336432 YOJOLYOPTXZAKB-AWEZNQCLSA-N 275.352 0.638 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2c(C)noc2C)[C@H]1O 257211085 BXLRDJFOSFMIRF-CKYFFXLPSA-N 268.313 0.950 0 40 CCAB Cc1nc(C)c(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)s1 257289408 PYMHWAHMQYCLPI-UWVGGRQHSA-N 295.364 0.489 0 40 CCAB CC(C)S(=O)(=O)N1CCN2[C@H](CN(C)CC2(C)C)C1 253399490 JMSAQAWYVONTFJ-GFCCVEGCSA-N 289.445 0.435 0 40 CCAB biogenic,in-vitro CNC(=O)[C@@]1(C)CN(C(=O)c2ccnn2C(C)C)CCO1 257272687 NDKVIMMWCVDRHM-CQSZACIVSA-N 294.355 0.441 0 40 CCAB CNS(=O)(=O)c1ccc(OCC(=O)OC)cc1 298832741 ACCWCZRBOLHDHT-UHFFFAOYSA-N 259.283 0.147 0 40 CCAB CC(C)NC(=O)[C@@H](C)N1CCN(c2ncccn2)CC1 16390820 CWUCHQRRTFHLJR-GFCCVEGCSA-N 277.372 0.512 0 40 CCAB CS(=O)(=O)NCCCNC(=O)c1cn2ccccc2n1 44706304 ODKDQUIKCNYIQV-UHFFFAOYSA-N 296.352 0.003 0 40 CCAB COC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 37405259 MGAPBUVLKXNKOM-UHFFFAOYSA-N 286.305 0.795 0 40 CCAB COC(=O)C[C@@H]1CN(Cc2cscn2)CCO1 89400742 NYJPQKAVBDHYRT-SNVBAGLBSA-N 256.327 0.907 0 40 CCAB O=C(O)CC1=Nn2c(nnc2[C@H]2CCCO2)SC1 11729757 XOMWRGTYPQFVKJ-SSDOTTSWSA-N 268.298 0.914 0 40 CCAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 5368547 DLYSCDMDBZFZGA-JZSSXWJLSA-N 251.282 0.882 0 40 CCAB C[C@H](Sc1nnnn1Cc1ccco1)C(N)=O 11740285 AEQVNSBMCXRYKR-LURJTMIESA-N 253.287 0.280 0 40 CCAB C[C@H]1CCCCN1C(=O)C1=CCN(S(C)(=O)=O)C1 19496251 UPWQCGUXEBLNRU-JTQLQIEISA-N 272.370 0.589 0 40 CCAB COc1ccc([C@@H](NNC(=N)N)[P@@H](=O)O)cc1 33414717 BLGSSKGWJZLIHB-QMMMGPOBSA-N 258.218 0.148 0 40 CCAB Cc1nccc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889065396 NERHQBMKUPOBGZ-NSHDSACASA-N 262.313 0.269 0 40 CCAB O=C(O)CCCC(=O)N1CCOCCOCCOCC1 244251 YQTFWCVTLGSICA-UHFFFAOYSA-N 289.328 0.133 0 40 CCAB C[C@]1(NC[C@@H](O)COc2ccccc2)CCS(=O)(=O)C1 2631327 KSPDWLBSBVGPRG-OCCSQVGLSA-N 299.392 0.593 0 40 CCAB COCCCNS(=O)(=O)c1ccc(C)c(C(N)=O)c1 26745882 YXLZUOSNMQIXJJ-UHFFFAOYSA-N 286.353 0.409 0 40 CCAB C[C@H]1CN(Cc2nc(N)nc(N(C)C)n2)C[C@@H](C)O1 27270078 BHWWKKJMZTWBAH-DTORHVGOSA-N 266.349 0.129 0 40 CCAB CCCNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1 35349303 MILCXYSVQCFBFY-ZDUSSCGKSA-N 275.352 0.343 0 40 CCAB CCN1C(=O)N(CC)[C@@]2(O)c3ccccc3C(=O)[C@@]12O 1031466 UZQLHOBYWLWLHC-KGLIPLIRSA-N 276.292 0.494 0 40 CCAB Cc1cc(C)c(C2=NN[C@@](O)(C(F)(F)F)C2)c(=O)[nH]1 4149198 KUXHNTSCIOGESP-JTQLQIEISA-N 275.230 0.940 0 40 CCAB Cc1cc(C)nc(-n2[nH]c3[nH]c(C)cc(=O)c3c2=O)n1 18244520 XQMMJHRIMBVWSB-UHFFFAOYSA-N 271.280 0.722 0 40 CCAB O=C(CCNC(=O)c1ccoc1)Nc1nncs1 30568215 RBVXEFFICDUZMT-UHFFFAOYSA-N 266.282 0.890 0 40 CCAB Cc1noc(CCn2c(=O)[nH]c3ccccc3c2=O)n1 20131877 IOOIVVIHFFFLCT-UHFFFAOYSA-N 272.264 0.624 0 40 CCAB biogenic C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)NC(N)=O 20307295 XVRBQDDTJPGYLJ-SSDOTTSWSA-N 265.269 0.453 0 40 CCAB COCC(=O)Nc1cc(C(N)=O)ccc1N1CCCC1 32906915 WHYRUWKVJZAZKV-UHFFFAOYSA-N 277.324 0.971 0 40 CCAB CN1C[C@@H](C(=O)NC[C@H]2Cc3ccccc3O2)CC1=O 33118157 ORTRPOUBIBNFOJ-NWDGAFQWSA-N 274.320 0.585 0 40 CCAB COc1ccc(O[C@H](C)C(=O)NCC(=O)O)cc1 33435383 QTVGMVDNLLJWCT-MRVPVSSYSA-N 253.254 0.663 0 40 CCAB NC(=O)CN1CCC(Nc2cnc3ccccc3n2)CC1 41873376 RFUNNLTXPFEDKY-UHFFFAOYSA-N 285.351 0.991 0 40 CCAB CCn1nnc(NC(=S)NC(=O)CC(C)C)n1 557805 IQOPXNZEQJQHBY-UHFFFAOYSA-N 256.335 0.552 0 40 CCAB COCCNC(=O)CN1C(=O)CSc2ccccc21 2912711 FBAVNPSZFHZRDG-UHFFFAOYSA-N 280.349 0.888 0 40 CCAB CC(=O)N1CCCN(C(=O)c2cc(C)on2)CC1 42001805 BDXNGRGTZQQCBM-UHFFFAOYSA-N 251.286 0.677 0 40 CCAB CS(=O)(=O)Nc1nc(CC(=O)NC2CC2)cs1 8992970 UISUOYJQWQFDRL-UHFFFAOYSA-N 275.355 0.336 0 40 CCAB Cc1ccc2c(c1)CCCN2C(=O)Cn1cnnn1 42161126 NKZNDYRNDLZWRG-UHFFFAOYSA-N 257.297 0.961 0 40 CCAB Cc1cccc2ncnc(N3CC[C@@H](S(N)(=O)=O)C3)c12 79014902 KYQPHHVDVNOAPN-SNVBAGLBSA-N 292.364 0.805 0 40 CCAB CCSCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 1732105 OTNHGEZXEPREPI-YNFQOJQRSA-N 255.339 0.902 0 40 CCAB Cc1ccc(N2C[C@H](C(=O)NCCO)CC2=O)cc1 2139039 WOPLNYDPXVRHRG-LLVKDONJSA-N 262.309 0.456 0 40 CCAB CN1CC(=O)N(CN2CCN(c3ccccc3)CC2)C1=O 23623686 DYYILELWDJSNDI-UHFFFAOYSA-N 288.351 0.660 0 40 CCAB CCCc1noc(CN2CCN(CC(=O)NCC)CC2)n1 95948469 LEKYTGDPBUJAFP-UHFFFAOYSA-N 295.387 0.276 0 40 CCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NC1=NCCS1 8269892 LOQUXQHDQLRJCZ-UHFFFAOYSA-N 296.352 0.070 0 40 CCAB CCCCNC(=O)N1CCC[C@@H]1CS(N)(=O)=O 95942737 KMINJFZDAPPAMF-SECBINFHSA-N 263.363 0.249 0 40 CCAB CC[C@H](N)C(=O)N1CCN(c2ccccc2O)CC1 37797792 ZSRUQTACYYKNEI-NSHDSACASA-N 263.341 0.778 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1N 54962376 GQJOKDVZCWTBHR-LHEWDLALSA-N 281.308 0.160 0 40 CCAB C[C@@H](OC(=O)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)NC(N)=O 107327801 OZCLPAFEKQLLAK-XGEHTFHBSA-N 254.286 0.549 0 40 CCAB O=C(c1cnccn1)N1CCCN(C[C@@H]2CCCO2)CC1 44911320 JHNSAZLAJJCEIE-ZDUSSCGKSA-N 290.367 0.804 0 40 CCAB Cc1noc(CN2C(=O)C(=O)N(C3CCCC3)C2=O)n1 29136524 ATUVXMVJAXHRGD-UHFFFAOYSA-N 278.268 0.611 0 40 CCAB CN(C)C(=O)C[C@](O)(c1nccn1C)C(F)(F)F 48324801 WQMGVTLVZWBZAT-VIFPVBQESA-N 265.235 0.648 0 40 CCAB C[C@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(N)=O 12901385 KICUZIRVYGRQJJ-QMMMGPOBSA-N 298.726 0.877 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCO1 96006320 WRDJYGAFRHVWQM-LBPRGKRZSA-N 280.299 0.342 0 40 CCAB C[C@H](NS(N)(=O)=O)c1ccc2c(c1)OCCO2 65453804 YTXSATWPAOQFAJ-ZETCQYMHSA-N 258.299 0.312 0 40 CCAB CC(C)NC(=O)CN(C)c1ncnc2c1cnn2C 14266653 ZWHQQYSSINEXEP-UHFFFAOYSA-N 262.317 0.324 0 40 CCAB COc1cc(C(=O)NCCO)c(OC)c2c1OCO2 15085331 NTIFGBWOMGPDNO-UHFFFAOYSA-N 269.253 0.155 0 40 CCAB CN1CCCN([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1 19830968 NGANAPMADUZCKP-CQSZACIVSA-N 287.363 0.956 0 40 CCAB CC1CCN(c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)CC1 7425608 JRWPHXXAOJBANP-UHFFFAOYSA-N 263.301 0.186 0 40 CCAB CC(C)CC(=O)N[C@]1(C(F)(F)F)N=C(O)N(C)C1=O 9531640 VYPAPCJGSLJHEU-VIFPVBQESA-N 281.234 0.793 0 40 CCAB CNC(=O)[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1 71894543 AUFAQWUSJXUVSO-MRVPVSSYSA-N 260.301 0.315 0 40 CCAB CCNC(=O)NC(=O)COc1cc(C)c(C)nn1 71884040 UJUVQSSAPKJPDM-UHFFFAOYSA-N 252.274 0.318 0 40 CCAB NC[C@H]1CN(C(=O)CC[C@@H]2CCCCO2)CCO1 69383592 JCLRKXCBYMZIHL-RYUDHWBXSA-N 256.346 0.522 0 40 CCAB Cn1c(S)nnc1[C@H]1CCCN(S(C)(=O)=O)C1 17007633 CNVHCBZKVVTUOG-ZETCQYMHSA-N 276.387 0.243 0 40 CCAB O=C(N[C@H]1CCN(C2CC2)C1)c1cccc(-n2cnnn2)c1 69452750 VIKIOFYHFOYTSU-LBPRGKRZSA-N 298.350 0.629 0 40 CCAB NC(=O)c1ccc(C(=O)OCC(=O)N2CCCCC2)cc1 23046040 NDWCNDKIJCKCEZ-UHFFFAOYSA-N 290.319 0.955 0 40 CCAB O=S1(=O)CCCN1Cc1ncn(-c2ccccc2)n1 92262064 NOMWREWGSXOPQS-UHFFFAOYSA-N 278.337 0.803 0 40 CCAB C[C@@H](NC(=O)c1ccoc1)C(=O)NO[C@H]1CCCCO1 84001485 FKGVPOHZSOXFEK-KOLCDFICSA-N 282.296 0.972 0 40 CCAB CN1C[C@@H](N[C@H]2CCN(CC(F)(F)F)C2)CCC1=O 89374917 ORARMQQAROKXDE-UWVGGRQHSA-N 279.306 0.833 0 40 CCAB CC[C@H]1CN(C(=O)CN2CSCC2=O)C[C@@H]1N(C)C 89948418 BPTRSMSBGIZEHD-QWRGUYRKSA-N 285.413 0.318 0 40 CCAB COC(=O)CNC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 69509610 STGYPNOLBWKUSL-LLVKDONJSA-N 296.367 0.847 0 40 CCAB COCC(=O)NCCCN1CCN(c2ccccc2)CC1 38592732 CMDAUGRZVXYPCY-UHFFFAOYSA-N 291.395 0.961 0 40 CCAB Cc1ccc(CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 37453120 BKPWHYIQJDYQNX-LBPRGKRZSA-N 292.335 0.763 0 40 CCAB O=C(Cn1nc(-n2cccn2)ccc1=O)NCc1ccco1 70644129 GXEARIBPUFIGDV-UHFFFAOYSA-N 299.290 0.338 0 40 CCAB CCOC(=O)C(F)(F)[S@](=O)c1nccn1C 217575444 ZLRHLOMVJMRYCO-MRXNPFEDSA-N 252.242 0.684 0 40 CCAB CCC(=O)[C@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 185952656 JKRIYCMVZSVYEQ-LLVKDONJSA-N 285.369 0.942 0 40 CCAB CCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 34018454 ATFNYTMEOCLMPS-ZIQFBCGOSA-N 280.386 0.100 0 40 CCAB in-vitro O=C1C[C@@H]([C@H]2CCCCN2C(=O)N2CCOCC2)CN1 126927850 YLDXYKYMBKIIDV-VXGBXAGGSA-N 281.356 0.429 0 40 CCAB O=C(CCNc1ncccn1)Nc1nncs1 45879135 FYPQYERFCCNAEG-UHFFFAOYSA-N 250.287 0.769 0 40 CCAB CCn1cc(CN(C)C[C@@]2(O)CCCN(C)C2)cn1 41123519 FAPOWPQBTVBJFP-CQSZACIVSA-N 266.389 0.792 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CCOc2ccccc2F)CCO1 49864824 OGVPFYSERHBTCY-LBPRGKRZSA-N 297.282 0.907 0 40 CCAB C[C@H](C(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1)n1cccn1 195530687 POVUFXFWDBTJGU-IJLUTSLNSA-N 299.396 0.916 0 40 CCAB Cn1cc(CNc2ccc(Cl)cn2)c(=O)n(C)c1=O 191935783 LCSUYBGVTBPLSS-UHFFFAOYSA-N 280.715 0.745 0 40 CCAB O=C(O)[C@H]1CCN(c2nccnc2-n2cccn2)C1 96517251 QSXYZDFVTRETEM-VIFPVBQESA-N 259.269 0.573 0 40 CCAB Cc1nc(N2CCC(C(=O)O)CC2)n(C)c(=O)c1C 96516778 VPNLTUYEGUQCJA-UHFFFAOYSA-N 265.313 0.698 0 40 CCAB CCn1ncc2c1[C@@H](COC)CN(S(C)(=O)=O)C2 96060168 HRBBPRXWMBASRJ-SNVBAGLBSA-N 273.358 0.408 0 40 CCAB CNC(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1 96042980 ZTVVMSVEQQSCRB-RWMBFGLXSA-N 278.356 0.146 0 40 CCAB CCc1ccccc1C(=O)NC[C@@H](O)CN1CCOCC1 96485333 SEDVLHFGSYYQGL-CQSZACIVSA-N 292.379 0.672 0 40 CCAB O=C(NCc1cccnc1)C1=NO[C@]2(CCCNC2)C1 96225054 UOGCJAMWROPVPN-CQSZACIVSA-N 274.324 0.596 0 40 CCAB C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 245226899 RJUXDYWRNZACOM-APYUEPQZSA-N 285.299 0.882 0 40 CCAB O=C(Nc1nncs1)[C@H]1CCN(c2cccnn2)C1 257252516 JVAWKXRSEGWWCQ-QMMMGPOBSA-N 276.325 0.793 0 40 CCAB O=C(c1ccnnc1)N1CCC[C@@H](c2ccnc(O)n2)C1 257249173 JHDBPTUGUNKQIN-LLVKDONJSA-N 285.307 0.992 0 40 CCAB CCOCC(=O)N1CCO[C@@H](CCc2cc(O)ncn2)C1 257233313 GORQGURXVUPNFY-LBPRGKRZSA-N 295.339 0.379 0 40 CCAB O=C(Cn1ncccc1=O)N1[C@H]2CC[C@H]1c1cncnc1C2 253472167 JWXCALAXWOTVIN-GWCFXTLKSA-N 297.318 0.322 0 40 CCAB CC(=O)N1CCC[C@@H]1c1noc2c1C(=O)N(C)CC2 257285298 PGMVMZJAHFRXIR-SECBINFHSA-N 263.297 0.986 0 40 CCAB CCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1 298854571 NPJUJWDWMSOJCV-UHFFFAOYSA-N 273.310 0.537 0 40 CCAB COC[C@H]1CCn2nccc2CN1CC(=O)N(C)C 585097479 MFYABEIICADLPC-GFCCVEGCSA-N 266.345 0.192 0 40 CCAB COCCNC(=O)CN(C)S(=O)(=O)c1ccccc1 16187872 DRXKDHQZJYYBSX-UHFFFAOYSA-N 286.353 0.070 0 40 CCAB CCN1CCC[C@@H]1CNC[C@H](O)COC[C@H]1CCCO1 245228445 YRDKALRBQVJZKD-QLFBSQMISA-N 286.416 0.617 0 40 CCAB NC(=O)[C@@H]1CCC[C@@H]1NS(=O)(=O)c1cccs1 96428513 VHPYAWQDZMJNHU-SFYZADRCSA-N 274.367 0.680 0 40 CCAB COCc1cn([C@H]2CCN(C(=O)[C@H]3CCCO3)C2)nn1 1565521828 BJTQYWRKQREWPR-NWDGAFQWSA-N 280.328 0.377 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N2CCC(CN)CC2)[C@H](C)CO1 88960865 DYCJMRRXUAMAMZ-GHMZBOCLSA-N 291.417 0.011 0 40 CCAB O=C1NC(=S)N[C@@H]1Cc1ccc2c(c1)OCO2 5770875 HVFNEVPWAAWRTB-SSDOTTSWSA-N 250.279 0.331 0 40 CCAB CO[C@H]1[C@H](CNC(=O)Cc2ccncc2)COC[C@H]1OC 643585422 JDWIHLGAVPIBOY-NFAWXSAZSA-N 294.351 0.417 0 40 CCAB Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1C 4334270 PEUYHPCDZOHYIR-UHFFFAOYSA-N 291.307 0.634 0 40 CCAB O=C1NC(=O)[C@@H]2CN(c3ncnc(C4CC4)c3F)C[C@@H]12 1888890180 QZPRNGLASNIXGI-HTQZYQBOSA-N 276.271 0.202 0 40 CCAB CO[C@@H]1CN[C@@H](C(=O)N2CC[C@H]3OCCC[C@@H]3C2)C1 189297879 SJJBDRRHQOUVSB-YVECIDJPSA-N 268.357 0.391 0 40 CCAB CS(=O)(=O)N1CC[C@@]12CCCN(C(=O)c1cc[nH]n1)C2 1565556411 STXGRBSIVKLISB-GFCCVEGCSA-N 298.368 0.050 0 40 CCAB O=C1NCCN1C(=O)NCC1CCN([C@@H]2CCOC2)CC1 575616555 QCFYKCAASBRXRS-GFCCVEGCSA-N 296.371 0.222 0 40 CCAB Cc1nc(CN2CCN(Cc3cnn(C)c3)[C@H](C)C2)no1 2298032364 RANFTRWCFRGOPE-LLVKDONJSA-N 290.371 0.818 0 40 CCAB COc1ccc([C@@H](O)CNC(=O)c2nccnc2N)cc1 31571834 RTYIAJGUGYQASQ-NSHDSACASA-N 288.307 0.531 0 40 CCAB NC(=O)C[C@@H]1NC(=S)N(Cc2ccccc2)C1=O 270543 AQXXSQSNVJSGKH-VIFPVBQESA-N 263.322 0.147 0 40 CCAB CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1=O 20867790 YSXHNNJMSSPRLZ-LBPRGKRZSA-N 276.292 0.127 0 40 CCAB CCN(CC)S(=O)(=O)NCCN1CCCCCC1=O 32443919 KHMPHEIRWZEVGT-UHFFFAOYSA-N 291.417 0.565 0 40 CCAB CC(C)n1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C 352317 GJFPSKFQTZCBIB-UHFFFAOYSA-N 265.317 0.081 0 40 CCAB CCOC(=O)[C@H]1CC(=O)NN1c1ncccc1Cl 22013377 GWGIBEMOOVJUPI-MRVPVSSYSA-N 269.688 0.908 0 40 CCAB Cc1noc(CN2CCC[C@H](CNS(C)(=O)=O)C2)n1 41626256 DPFHRKWPZFMODW-SNVBAGLBSA-N 288.373 0.139 0 40 CCAB NC(=O)[C@@H]1CCCN1Cc1ncn(-c2ccccc2)n1 92793525 DWJODICXFUITBL-LBPRGKRZSA-N 271.324 0.717 0 40 CCAB Cc1cnn(CCNCC(=O)Nc2cccnc2)c1 72253164 UIXINXILDYHMFN-UHFFFAOYSA-N 259.313 0.815 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CNS(C)(=O)=O)C2 103622146 LXXRTLMGKPDJQB-CWSCBRNRSA-N 288.413 0.867 0 40 CCAB C[C@H](Oc1ccc(OC(=O)[C@H]2COCCO2)cc1)C(N)=O 78874639 MUIGJARXVMMXHM-JOYOIKCWSA-N 295.291 0.260 0 40 CCAB CCOCC(=O)OCC(=O)NC(=O)Cc1ccccc1 7978946 FPCVLRSNJRDMKQ-UHFFFAOYSA-N 279.292 0.452 0 40 CCAB CNc1nc(N2CCN(C=O)CC2)nc2c1C(=O)CCC2 10157625 JFIZOUSVXBXSHX-UHFFFAOYSA-N 289.339 0.316 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC[C@@H]1C[C@H]1C 42981999 GZWHDDAVBGQCFA-APPZFPTMSA-N 265.313 0.076 0 40 CCAB CNC(=O)C1CCN(c2ncnc3[nH]ncc23)CC1 12574075 LEDCJCHPSPVDGK-UHFFFAOYSA-N 260.301 0.315 0 40 CCAB Cn1cc(C(=O)NCc2ccc3[nH]c(=O)[nH]c3c2)cn1 97107578 AMYUJPXHJRLMIR-UHFFFAOYSA-N 271.280 0.520 0 40 CCAB COc1ccc(C2=NC3(CCNCC3)NC2=O)cc1 9526649 YHQJPJNBPKVYOZ-UHFFFAOYSA-N 259.309 0.694 0 40 CCAB c1cc2nnnn2nc1N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1 108085490 UUOKFHYIBKLPCE-SDDRHHMPSA-N 285.355 0.440 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H]2C(=O)NC(=O)[C@@H]2C1 103617921 ZTUGCYDYDGOCHZ-HTQZYQBOSA-N 254.286 0.516 0 40 CCAB COc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1OC 44669111 ZIIFVAQCGBAZSR-MRVPVSSYSA-N 264.281 0.542 0 40 CCAB COC(=O)[C@H](C)NCC(=O)Nc1ccc(F)cc1 57532481 MBRFAPFPQYFSRK-QMMMGPOBSA-N 254.261 0.915 0 40 CCAB O=C1[C@H]2CC=C(Cl)C[C@H]2C(=O)N1c1cnc(O)nc1O 100706227 GESGAXWTKYAZMK-NKWVEPMBSA-N 295.682 0.910 0 40 CCAB Cc1cc2n(n1)C[C@@H](CNCCc1cnn(C)c1)CN2 58305879 RTJUKPQUCCEFKI-ZDUSSCGKSA-N 274.372 0.799 0 40 CCAB COCCNC(=O)Cn1c(-c2ccccc2C)noc1=O 58344760 QUQGTUNGSREXER-UHFFFAOYSA-N 291.307 0.574 0 40 CCAB Cn1nccc1CNC(=O)c1ccnn1C(F)F 2758668 MFJAYUCQAXGHAQ-UHFFFAOYSA-N 255.228 0.942 0 40 CCAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc[nH]c1=O 13003326 VQKLXTGHCAQVQM-SNVBAGLBSA-N 286.287 0.945 0 40 CCAB CC(=O)N1CCN(C(=O)N[C@@H](C)Cn2ccnc2)CC1 49153624 YNFMBZWDFZTRLI-NSHDSACASA-N 279.344 0.145 0 40 CCAB C[C@H](Sc1nnc(S[C@H](C)C(N)=O)s1)C(N)=O 6085287 GPRAKMLZFFHWBT-ZXZARUISSA-N 292.411 0.470 0 40 CCAB COc1ccc(N2C(=O)C[S@](=O)[C@@H](C)C2=O)cc1 5211685 MXFYEYJWJACGJG-DCXZOGHSSA-N 267.306 0.706 0 40 CCAB Cc1nc([C@@H]2CCCN2CCC(=O)N2CCOCC2)no1 84280931 IHPIILTZOUDJEE-LBPRGKRZSA-N 294.355 0.764 0 40 CCAB CCc1ccc(C(=O)OCc2nc(N)nc(N)n2)cc1 6987938 XJBPMPCBZGGSSQ-UHFFFAOYSA-N 273.296 0.955 0 40 CCAB O=C(O)CC1(NC(=O)[C@@H]2COCCO2)CCCCC1 84146462 QWHXOUINPMNNPU-JTQLQIEISA-N 271.313 0.696 0 40 CCAB Cc1cnn(CCNCCCN2CCCC2=O)c1 72253154 ZUHJHIYXRZTEOE-UHFFFAOYSA-N 250.346 0.794 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)/C=C/c1ccco1 88375381 HNVGYUHYRPTEQY-FSIBCCDJSA-N 251.238 0.605 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@H]1COc2ccccc2O1 88374591 SOFDWYZHMPYOHK-JOYOIKCWSA-N 293.275 0.138 0 40 CCAB CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 4539689 NPNBRDAWKZSZPO-LALMQGGXSA-N 287.312 0.129 0 40 CCAB COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1CC(C)C 36294444 VYVCRUYRIHVRNG-UHFFFAOYSA-N 293.323 0.481 0 40 CCAB CC(=O)N(C1CCC(NC(=O)CN)CC1)C1CC1 79417462 ZTVNEOBASCHODV-UHFFFAOYSA-N 253.346 0.383 0 40 CCAB O=C(CCN1C(=O)C=CC1=O)NCCNc1ccccc1 77291809 BLRBNDGSBGQTPF-UHFFFAOYSA-N 287.319 0.530 0 40 CCAB in-vitro O=C(N[C@H]1CCSC1=O)c1ccc(-n2cccn2)nn1 75163894 YFESJLGWLCAGCX-VIFPVBQESA-N 289.320 0.424 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)CO 218417691 YSYPYTMKEPOEGV-AGIUHOORSA-N 269.366 0.585 0 40 CCAB Cn1cccc1-c1noc(CNC(=O)c2ccc(=O)[nH]c2)n1 225767746 MIQZSCQYELQTJU-UHFFFAOYSA-N 299.290 0.693 0 40 CCAB O=C(O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1O 45953369 PBQSGWKRTYXIGC-LURJTMIESA-N 265.221 0.528 0 40 CCAB Nc1cc(=O)[nH]c(COc2cccc(C(=O)O)c2)n1 226105887 ZDQDCRUMCVSUHQ-UHFFFAOYSA-N 261.237 0.629 0 40 CCAB CC(C)N1C[C@H](NC(=O)c2cnn(C)c2)[C@@H]2OCCC[C@@H]21 96185923 VTRKXRSEOUGCAA-IHRRRGAJSA-N 292.383 0.790 0 40 CCAB O=C1[C@H]2CN(Cc3ccccc3)C[C@H]1S(=O)(=O)C2 238855070 QIUBULRRJAGVIB-NWDGAFQWSA-N 265.334 0.485 0 40 CCAB O=C(NCCN1CCOCC1)c1n[nH]c2c1CCCCC2 96231098 UNUUDKWXNXOMID-UHFFFAOYSA-N 292.383 0.741 0 40 CCAB CC(C)CNC(=O)CCN1C(=O)c2cccnc2C1=O 94993148 RTDOLDRBMIWBBL-UHFFFAOYSA-N 275.308 0.840 0 40 CCAB Cc1ccc(NC[C@H]2CO[C@@]3(CNCCOC3)C2)nn1 96078496 ILXBVBMHANGOOD-GXTWGEPZSA-N 278.356 0.592 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)C1CCOCC1)CC2 96062217 XCDKHLMLEMBGCY-NSHDSACASA-N 296.367 0.309 0 40 CCAB C[C@@H]1OCC[C@@H]1NC[C@@H]1CC[C@H](C(=O)N(C)C)O1 96491774 CKOCENJACXPUIT-FIQHERPVSA-N 256.346 0.389 0 40 CCAB O=C(NC[C@@H](O)c1ccc2c(c1)OCCO2)c1ccno1 244975063 IAGSNEODICZJME-SNVBAGLBSA-N 290.275 0.909 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(Cc2c[nH]cn2)CCO1 257325881 WUVZBOVZADEPBA-GFCCVEGCSA-N 252.318 0.089 0 40 CCAB O=C(Cc1ccc2c(c1)CCC2)N[C@@H]1CC[C@@H](O)[C@@H]1O 257212021 CBOYCENPXYALDN-IIAWOOMASA-N 275.348 0.718 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)Cc2ncccc2F)[C@@H]1O 585292312 ZYZHTDDJVDALNQ-UPJWGTAASA-N 270.304 0.427 0 40 CCAB CCNC(=O)CCN(C)CC(=O)Nc1ccc(C)cn1 69014693 QPEOEOZMPZBCNL-UHFFFAOYSA-N 278.356 0.787 0 40 CCAB Cn1cnc(N2CCC(N3CCC[C@H]3CO)CC2)cc1=O 1776001107 MHFUGMSJEIKEFC-ZDUSSCGKSA-N 292.383 0.206 0 40 CCAB CCS(=O)(=O)N1CC[C@H](Oc2cnccn2)C1 225796889 SAGFMZKTYUULON-VIFPVBQESA-N 257.315 0.279 0 40 CCAB COCC(=O)N1CC(Cn2cc(Br)cn2)C1 1888855938 ZANSRPHNUCMWIC-UHFFFAOYSA-N 288.145 0.750 0 40 CCAB C[C@@H]1CCc2n[nH]c(C(=O)NCC[S@](C)=O)c2C1 19497097 LZBMTGBBGKJVCW-NTCNTBNZSA-N 269.370 0.643 0 40 CCAB O=C(c1cncc(F)c1)N1CC[C@@H](N2CCOC2=O)C1 618256000 BRUVVLMLLZHODW-LLVKDONJSA-N 279.271 0.887 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@@H]1CCCN(c2ncccn2)C1 1357717 RJGWWPXUFUHQRJ-CHWSQXEVSA-N 290.367 0.988 0 40 CCAB NC(=O)CCS(=O)(=O)CCN1CCc2ccccc2C1 23624390 LNBHQVWLLZTLPU-UHFFFAOYSA-N 296.392 0.335 0 40 CCAB CCC[C@@H](C)N1C[C@H]2C(=O)NC3(CCNCC3)[C@H]2C1 2056226404 QKLZRPQUFIHFHB-UPJWGTAASA-N 265.401 0.975 0 40 CCAB CN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1 1565552287 YGCKYHZKBZDFKI-NWDGAFQWSA-N 277.299 0.595 0 40 CCAB Cc1cc(C(=O)NC[C@@]2(OCCO)CCOC2)c(C)o1 617715795 BKTJDNFBDGAZFA-AWEZNQCLSA-N 283.324 0.794 0 40 CCAB CC(C)n1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 352306 DRPQQKNUBPGSKL-UHFFFAOYSA-N 291.355 0.615 0 40 CCAB O=C(CNC(=O)c1cnccn1)NCc1ccccc1 32923031 ZVTQPAVMIHUYKJ-UHFFFAOYSA-N 270.292 0.523 0 40 CCAB CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1590782 MUFXDFWAJSPHIQ-TVYUQYBPSA-N 294.351 0.878 0 40 CCAB endogenous,in-man Nc1ncnc2c1nnn2CCCCCC(=O)O 1761448 CXVUNZFDFYULQF-UHFFFAOYSA-N 250.262 0.449 0 40 CCAB NC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4479736 LOBZGIJHUUCUHC-MRVPVSSYSA-N 277.280 0.231 0 40 CCAB CS(=O)(=O)NCCOc1ccc2c(c1)OCO2 23143621 HORLJTFBCUBFST-UHFFFAOYSA-N 259.283 0.343 0 40 CCAB CC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1 54534068 UVMLNFRMZNFLMU-VIFPVBQESA-N 257.315 0.510 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@H]1C[C@@H](O)[C@H]2OC[C@H]1O2 103522130 ZZHVKCJVSZPUAH-OXIWPEFWSA-N 275.260 0.157 0 40 CCAB Cc1csc(NC(=O)CN2CCC[C@H]2C(=O)O)n1 35303339 GDJGHCLSZJLZAY-QMMMGPOBSA-N 269.326 0.939 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)CCn2ccccc2=O)C1 62118774 KDLSWSYNYRBPSJ-SNVBAGLBSA-N 264.281 0.172 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)c1c[nH]c(C)n1)C2 72277917 AEGNNBPHYQPLJM-SNVBAGLBSA-N 259.313 0.968 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N2CCOC[C@@H]2C)C1 44914350 ZFKBVMKIKSRXMM-QWRGUYRKSA-N 262.375 0.684 0 40 CCAB CC(=O)N(C)CC(=O)NCc1ccnc(-n2cccn2)c1 44913508 FUCOPFWXZDVOBB-UHFFFAOYSA-N 287.323 0.362 0 40 CCAB Nc1ccccc1C(=O)NCCNC(=O)c1cnccn1 10313772 YCZHFPRNICJUIN-UHFFFAOYSA-N 285.307 0.219 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)C2CCCC2)CC1 45320682 UISMXBCDLIKYJW-UHFFFAOYSA-N 274.386 0.671 0 40 CCAB Cc1cc(C)n2nc(S[C@@H](C)C(=O)NC(N)=O)nc2n1 3355492 BLCQBPCVUYMZMB-ZETCQYMHSA-N 294.340 0.417 0 40 CCAB COc1ccc(C(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)cc1 59226975 MUBROBNSIODNMB-UHFFFAOYSA-N 275.264 0.633 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1 2619054 QHENZMYFROYGBF-SSDOTTSWSA-N 271.294 0.641 0 40 CCAB in-vitro OCCN1CCN(CCOCC(F)(F)F)CC1 48667918 RLSQISRAIPVFKN-UHFFFAOYSA-N 256.268 0.175 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCCCc2ccccc2)C1 13735448 GBHFIYHKHQUKJC-QWHCGFSZSA-N 269.366 0.367 0 40 CCAB CC1=NN(C(=O)Cn2cccn2)[C@](O)(C(F)(F)F)C1 6263567 KIHODZIQPKNGPJ-SECBINFHSA-N 276.218 0.742 0 40 CCAB CNC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1 65400227 SJYBOOYYQOAQOY-UHFFFAOYSA-N 269.736 0.675 0 40 CCAB CC(=O)N1CCN(CC(=O)Nc2nc(C)c(C)s2)CC1 14094774 AKSLMVUMQDWSOW-UHFFFAOYSA-N 296.396 0.863 0 40 CCAB CCCn1cnnc1CNCC(=O)Nc1cnccn1 65527447 GEQCYGHYAHSINO-UHFFFAOYSA-N 275.316 0.206 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCO[C@H](c2cccc(F)c2)C1 66849009 RKIGCJSBMNWHBK-CABZTGNLSA-N 295.314 0.782 0 40 CCAB O=C(Nc1c[nH]ccc1=O)c1cccc(-n2cnnn2)c1 71794493 LCMUMMPBSFYPLQ-UHFFFAOYSA-N 282.263 0.603 0 40 CCAB COc1cc(F)cc(CNC(=O)N[C@@H]2CC(=O)N(C)C2)c1 94038947 ZNZWOSIRMFTTHN-LLVKDONJSA-N 295.314 0.864 0 40 CCAB C[C@H]1C[C@@H](C)CN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1 16335164 MCQOWQOTAJGLJI-GRYCIOLGSA-N 288.413 0.268 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@H]1[C@H]1CCCN1C 69487791 DTWRJANMRHNEPF-NEPJUHHUSA-N 288.413 0.506 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(Cc2ccccn2)C1 69443302 OYGAYLNNKGLHSU-GFCCVEGCSA-N 269.370 0.595 0 40 CCAB NC(=O)c1ccncc1NS(=O)(=O)c1cccnc1 71922014 YQJPLGHNBIJZNP-UHFFFAOYSA-N 278.293 0.376 0 40 CCAB O=C(CO)N1CCN(C(=O)c2coc3ccccc23)CC1 95979689 DQIXGIBLKCDKCY-UHFFFAOYSA-N 288.303 0.710 0 40 CCAB O=C(NCc1nc[nH]n1)c1ccc(-c2ccco2)[nH]c1=O 75125841 BMEAGJVIPUDOAL-UHFFFAOYSA-N 285.263 0.683 0 40 CCAB Cc1ccccc1/C=C/C(=O)N[C@@H]1CCC(=O)NC1=O 89751550 QAFPNUWSJVTCAV-WAFBPQNNSA-N 272.304 0.930 0 40 CCAB COc1ccc(C(=O)N2CCN(CCO)CC2)c(F)c1 75568277 MQAFYPQTTCVTME-UHFFFAOYSA-N 282.315 0.584 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C[C@H](C)O1 34926423 MCCIXOYTXXAQIM-AATLWQCWSA-N 255.314 0.979 0 40 CCAB COCCNC(=O)c1c[nH]c2cc(OC)ccc2c1=O 35311208 IKWXMDDNOHXGLW-UHFFFAOYSA-N 276.292 0.913 0 40 CCAB NC[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217999830 MBMASDBMXQUWKW-GHMZBOCLSA-N 275.757 0.823 0 40 CCAB CNC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1C 226743874 PCWIUINIVRHOTP-UHFFFAOYSA-N 298.364 0.561 0 40 CCAB Cc1nn(C)c(C)c1NC(=O)C(=O)NCc1ccco1 40286512 YRAODFZOVYYDHK-UHFFFAOYSA-N 276.296 0.885 0 40 CCAB O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1ccco1 225801378 HPYJJPBFKPXDNY-UHFFFAOYSA-N 286.247 0.948 0 40 CCAB O=C1CC[C@@]2(CCCN(C(=O)Cc3cccnc3)C2)N1 96071263 GZSFAOZBBSBNBY-OAHLLOKOSA-N 273.336 0.895 0 40 CCAB CCOCC(=O)N1C[C@@H]2COC[C@H](c3nc(C)no3)[C@@H]2C1 96040741 SUGHJCMZXAWBSJ-UTUOFQBUSA-N 295.339 0.603 0 40 CCAB CN(C)c1ncccc1N(C)S(=O)(=O)c1cnn(C)c1 96456757 CZKKVIMHTSRMKB-UHFFFAOYSA-N 295.368 0.706 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)[C@@H]1COCCO1)C2 97198625 FCHFDUQKELNNGO-QWRGUYRKSA-N 265.313 0.038 0 40 CCAB CC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(C)=O 97758873 LJUKLLGXSXAMMB-HUUCEWRRSA-N 275.352 0.512 0 40 CCAB CC(C)(CO)NC(=O)c1ncn(-c2ccccc2)n1 96496229 DDELOVNFKMMZGC-UHFFFAOYSA-N 260.297 0.768 0 40 CCAB O=C(c1ccc(O)nc1)N1CC[C@H](Oc2ccncn2)C1 575608225 XAJYNSMUDIMQTL-NSHDSACASA-N 286.291 0.871 0 40 CCAB CCC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(N)=O 69601129 ZYVHKTLLVRFTBF-MNOVXSKESA-N 253.346 0.337 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccon1 585276805 QOXQIRLRDPVIAD-LBPRGKRZSA-N 267.285 0.171 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1Cc1cc[nH]n1 585275539 GBZSFBDWBXVOEZ-LBPRGKRZSA-N 252.318 0.266 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CCCOC)CC1 69981407 AHMYFCRAVOYVRG-GFCCVEGCSA-N 258.362 0.328 0 40 CCAB C[C@H](NC(=O)N[C@@H](C)[C@@H]1CCCO1)c1nncn1C 89913925 IPUMFLPFDNDNRA-GUBZILKMSA-N 267.333 0.743 0 40 CCAB CC(C)[C@H](Cn1cncn1)NC(=O)NC1CCOCC1 575617278 VJNRQRYRLUPSBU-LBPRGKRZSA-N 281.360 0.781 0 40 CCAB O=C(Cc1ccsc1)N1CCC(O)(C(=O)O)CC1 262113925 OODJUQYAWCANTB-UHFFFAOYSA-N 269.322 0.729 0 40 CCAB CCCCNC(=O)c1cnc2n(c1=O)CCS2 4088994 SWGYTMMYJUUIPM-UHFFFAOYSA-N 253.327 0.879 0 40 CCAB Cn1cccc1C(=O)N[C@@H]1CCc2onc(CO)c2C1 2055729760 HOEBZFLYQBZPSK-SECBINFHSA-N 275.308 0.793 0 40 CCAB COCCN(Cc1ccoc1)C(=O)c1cn(C)nn1 207975693 PWIINDMXGXIWRF-UHFFFAOYSA-N 264.285 0.697 0 40 CCAB Cc1nnc2ccc(N3CC(N(C)[C@@H]4CC[C@H]4O)C3)nn12 585593180 LLHWUNVUPDHEEF-VXGBXAGGSA-N 288.355 0.076 0 40 CCAB CC(=O)c1c[nH]c(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 40468069 KUZSXYURAQGRIV-SECBINFHSA-N 270.310 0.134 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)c1ccc2[nH]nnc2c1 47152111 BUABEYKNNGUJSX-SNVBAGLBSA-N 289.339 0.408 0 40 CCAB CN(C)S(=O)(=O)Nc1ccn(CC(F)F)n1 79014699 JNFXVHQUEYBTAI-UHFFFAOYSA-N 254.262 0.367 0 40 CCAB CCOc1cc(CNS(=O)(=O)N(C)C)ccn1 79268423 OCHPUJRFONTEBQ-UHFFFAOYSA-N 259.331 0.376 0 40 CCAB OCc1nnc(CO)n1NC(=S)Nc1ccccc1 3156489 GSMDRDWDTOHUPC-UHFFFAOYSA-N 279.325 0.203 0 40 CCAB C[C@H]1CN1C(=O)OCCOCCOC(=O)N1C[C@@H]1C 4726863 SPMJQNSNCJNFFL-MBFGLIKCSA-N 272.301 0.684 0 40 CCAB CCCn1c(SCC(=O)N[C@@H](C)CC)n[nH]c1=O 7528068 JWJHSZLLGIIFIC-QMMMGPOBSA-N 272.374 0.988 0 40 CCAB CN(C)S(=O)(=O)c1ccc(=O)n(C[C@@H]2CCCO2)c1 25255370 ONEVTIWBEJDHGQ-JTQLQIEISA-N 286.353 0.278 0 40 CCAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](N)[C@H]1N 22861176 AIOJNMKYPYMIQY-DHRKEOQWSA-N 280.324 0.127 0 40 CCAB NC(=O)CN1CCN(C(=O)C=C2CCCCC2)CC1 56968295 MLNHGURPVPNKGJ-UHFFFAOYSA-N 265.357 0.506 0 40 CCAB O=C(O)[C@H]1C[C@H]1C(=O)NCc1ccc2c(c1)OCCO2 37791794 LYRYTEMQVMXLIT-ZJUUUORDSA-N 277.276 0.795 0 40 CCAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)N(C)Cc1cnn(C)c1 25304060 UBHPUTJYDAARAV-ZYHUDNBSSA-N 278.356 0.541 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCOC[C@@H]1C 26846308 YLYJLIGPTZLXRL-ZETCQYMHSA-N 260.315 0.701 0 40 CCAB O=S(=O)(c1cc(F)ccc1F)N1CCCNCC1 36175421 NBTNIWCHAPQZHM-UHFFFAOYSA-N 276.308 0.949 0 40 CCAB CS(=O)(=O)N1CCN(CCc2ccc(F)cc2)CC1 36125420 FVCQWQVCKVEAGN-UHFFFAOYSA-N 286.372 0.945 0 40 CCAB COC(=O)c1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1 28185930 AAEGJRRBDAHHHB-UHFFFAOYSA-N 290.319 0.778 0 40 CCAB C/C=C/COC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C 95406029 XKLSXRGLFFULQU-ONEGZZNKSA-N 275.264 0.355 0 40 CCAB CCNC(=O)CSc1nc2nc(C)cc(C)n2n1 3392636 FQPSPVFTCUQGBT-UHFFFAOYSA-N 265.342 0.969 0 40 CCAB CCCc1c(COC)nc(N2CCN(C=O)CC2)[nH]c1=O 22448516 PWCCWJUYVOQPGV-UHFFFAOYSA-N 294.355 0.147 0 40 CCAB CCOC(=O)[C@@H](C)CNS(=O)(=O)N(C)CC(C)C 95465762 GJGLKKREBKSEPE-JTQLQIEISA-N 280.390 0.608 0 40 CCAB CC(C)N(CCNC(=O)C1=NN(C)C(=O)CC1)C(C)C 22623326 GIAWUOIKEPYEJT-UHFFFAOYSA-N 282.388 0.830 0 40 CCAB Cc1cccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)n1 48300669 WKRIMPCQSZSUAZ-SNVBAGLBSA-N 268.338 0.555 0 40 CCAB O=C(Nc1ccc(-n2cnnn2)cc1)[C@H]1CCCO1 9254035 GJGDBBKXYKGYQB-LLVKDONJSA-N 259.269 0.780 0 40 CCAB CN(C)c1ncccc1NC(=O)CN1CCCC1=O 49728463 SKSBZRSQQQRBSG-UHFFFAOYSA-N 262.313 0.709 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H](C)O)cc1C 4218965 OYGCRHLXODFVBW-GXSJLCMTSA-N 287.337 0.416 0 40 CCAB in-vitro O=C(NCc1nnc2ccccn12)N1CCSCC1 65595129 PAZKELIZPZPESL-UHFFFAOYSA-N 277.353 0.988 0 40 CCAB COC[C@@H](C)NC(=O)Cn1ncc(=O)c2ccccc21 67770863 SZHVVLVHQCCLSA-SNVBAGLBSA-N 275.308 0.548 0 40 CCAB NC(=O)Cn1ccn(-c2cccc(Cl)c2)c(=O)c1=O 20488842 APOIRBOXAJFMIE-UHFFFAOYSA-N 279.683 0.138 0 40 CCAB CN(C)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O 19801168 IACLODAEXRIAEF-JTQLQIEISA-N 272.326 0.078 0 40 CCAB COC(=O)N1CCC[C@@H]1C(=O)OCC(=O)N1CCCC1 71879434 FHWXVJDGPNWINR-SNVBAGLBSA-N 284.312 0.383 0 40 CCAB COCCNC(=O)CN1CCC[C@H]1[C@@H]1CCCN1C(C)=O 69738771 BURNCEMTUVQYIB-KBPBESRZSA-N 297.399 0.224 0 40 CCAB C[C@@H]([C@@H](C)NCCCNS(C)(=O)=O)n1cccn1 69928596 HJIWPLROIAFLKT-MNOVXSKESA-N 274.390 0.362 0 40 CCAB O=C(O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O 9738222 ZPPSATLMFXJHQU-LBPRGKRZSA-N 280.305 0.916 0 40 CCAB NC(=O)NC(=O)CN1CCC[C@@H]1C[C@@H](O)c1cccs1 75105959 LQALPMOZFNUFOT-NXEZZACHSA-N 297.380 0.831 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1Cc1cn2c(C)cccc2n1 89689079 NJWPWPSXCLLNFD-STQMWFEESA-N 289.335 0.751 0 40 CCAB COc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)O 37310614 RFXOHULKQDHADQ-UHFFFAOYSA-N 271.294 0.834 0 40 CCAB COC(=O)[C@H](Cc1ccccc1)N1CCS(=O)(=O)CC1 36382179 NZONWRGGRSQSHI-ZDUSSCGKSA-N 297.376 0.501 0 40 CCAB COc1cc2c(cc1OC)C(=O)NC1(CCNCC1)N2 72221246 WGXRPLMRKBNOID-UHFFFAOYSA-N 277.324 0.939 0 40 CCAB Cn1nccc1C(=O)N1CCN(CC(F)(F)F)CC1 63542046 VIJYTSNXRBHEHM-UHFFFAOYSA-N 276.262 0.740 0 40 CCAB COc1ccc([C@H]2N[C@@H](C(=O)O)C[C@H]3NC=N[C@@H]32)cc1 70503687 DDBKZVFOZINLEB-LPWJVIDDSA-N 275.308 0.552 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)CCc1ccc(F)c(F)c1 36976027 SLXNPTKARGECMX-JOYOIKCWSA-N 299.273 0.944 0 40 CCAB CN1C(=O)C[C@H](C(=O)NCCO)[C@@H]1c1ccc(F)cc1 72242165 SSQVVNIAGCQLPX-AAEUAGOBSA-N 280.299 0.454 0 40 CCAB C[C@H](N)C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 79409447 NYTITAFHEWPAIL-DTWKUNHWSA-N 257.334 0.459 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2ccsc2)CCO1 72379833 PGVVKIBOLUIQON-LLVKDONJSA-N 254.311 0.465 0 40 CCAB CNC(=O)c1cccc([C@@H]2CN(C)CCN2C(C)=O)c1 72366543 IVOABUJUHBSZPR-AWEZNQCLSA-N 275.352 0.881 0 40 CCAB CCN1CCC[C@](O)(CN2C[C@H](C)O[C@H](C)C2)C1 46087898 MUSALSZMBZNHGT-HZSPNIEDSA-N 256.390 0.942 0 40 CCAB COc1ccc(N)cc1N1C[C@H](C(=O)O)CC1=O 45953010 NGWNKRQQFNRJPF-SSDOTTSWSA-N 250.254 0.715 0 40 CCAB CCc1oc(C(=O)N2CCN(C(=O)CO)CC2)cc1C 95450690 HVZJHZCZCDXRPD-UHFFFAOYSA-N 280.324 0.427 0 40 CCAB Cc1cc(=NC(=O)NC[C@@H]2CNCCCO2)cc[nH]1 333222088 WUVPXMCNJCCRRJ-LBPRGKRZSA-N 264.329 0.312 0 40 CCAB COc1nn(C)c2c1CCCN(C(=O)c1ccnnc1)C2 96254434 NQUHDHVUGHPXJX-UHFFFAOYSA-N 287.323 0.807 0 40 CCAB CC(=O)N1CC[C@@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 96268795 NOYJKONUBGBFCQ-TZMCWYRMSA-N 266.341 0.636 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc2c(c1)OCO2 242437293 BWXFFAYEROOJEF-UTUOFQBUSA-N 269.322 0.643 0 40 CCAB CN(C)C(=O)c1cnn2c([C@H]3CCNC3)ccnc12 257274014 NJERVARTJLCFEZ-VIFPVBQESA-N 259.313 0.508 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1C 257288557 PURBGRPXGBCWIL-GFCCVEGCSA-N 279.315 0.328 0 40 CCAB CCCC(=O)N1Cc2ccnn2[C@@H](C(=O)NCCOC)C1 575406306 ZPBYTHDBIJVKFY-GFCCVEGCSA-N 294.355 0.329 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(C(=O)[C@@H]1CCOC1)C2 575405475 STNUZAIEUCUMPI-GHMZBOCLSA-N 255.314 0.429 0 40 CCAB Cc1c(O)c(=O)ccn1CCN1C[C@@H](C)O[C@H](C)C1 575410763 GBQCEWLFDHZPAZ-GHMZBOCLSA-N 266.341 0.972 0 40 CCAB Cc1nc(CS(=O)(=O)CCC(=O)N(C)C)cs1 65565800 HSMJIDLCEYQVNN-UHFFFAOYSA-N 276.383 0.845 0 40 CCAB Cc1nc(S(=O)(=O)N[C@H]2CNCC[C@H]2C)cn1C 71413197 JPDXVZQWTOIAIS-SCZZXKLOSA-N 272.374 0.005 0 40 CCAB COC[C@H](C)S(=O)(=O)N1CCN2CCC[C@@H]2C1 72287558 DWAIMTBVHSQKLF-WDEREUQCSA-N 262.375 0.131 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1COCCN1 88370434 FGJHLAKAGVMUFY-NSHDSACASA-N 278.308 0.362 0 40 CCAB CCS(=O)(=O)CCN1CCN(c2ccncc2)CC1 96473699 ZITWXNWXIONDDX-UHFFFAOYSA-N 283.397 0.638 0 40 CCAB COc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1O 76044 RSIQYTGMRHLSLW-XVNBXDOJSA-N 264.237 0.590 0 40 CCAB C[C@]1(O)CCC[C@]2(C)CC[C@H](C(O)(CO)CO)[C@@H](O)[C@@H]12 1534690753 GSNWIKQKRPREMV-MRTXSQPYSA-N 288.384 0.030 0 40 CCAB O=C(NCCCO)C(=O)Nc1ccc(F)c(Cl)c1 5251083 UMIDEEITPOGIRP-UHFFFAOYSA-N 274.679 0.916 0 40 CCAB C/C=C/CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 11693098 GEUIILMRYBUHMN-SNAWJCMRSA-N 289.339 0.220 0 40 CCAB biogenic CS(=O)(=O)N1CC=C[C@H]1C(=O)NC1CCCCC1 13566179 ZDLGNOWJHHTAQO-NSHDSACASA-N 272.370 0.635 0 40 CCAB COc1cccc2c1O[C@]1(O)CCN(C)C[C@@H]1[C@H]2O 1889077184 BUGIUDUQSNEKKE-SCDSUCTJSA-N 265.309 0.761 0 40 CCAB CN1CC[C@@]2(CCCN(C(=O)c3cc[nH]n3)C2)C1=O 1565546243 WKZRRXVXWXETST-CYBMUJFWSA-N 262.313 0.494 0 40 CCAB COCC(=O)N1C[C@@H]2CN(C(=O)c3ccsc3)C[C@H]2C1 2055772503 NYBBIVDONYELER-VXGBXAGGSA-N 294.376 0.925 0 40 CCAB CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 37536126 VJRHTNSLYDVIAG-NZHYYXIDSA-N 263.293 0.903 0 40 CCAB CC(=O)N1CCN(C(=O)c2c(C)nn(C)c2Cl)CC1 40488668 KEVMZDZJBCQNRI-UHFFFAOYSA-N 284.747 0.686 0 40 CCAB Cn1cc(NC(=O)CN2C(=O)COc3ccccc32)cn1 40512526 WDCCCAKFRUWJOA-UHFFFAOYSA-N 286.291 0.784 0 40 CCAB CCOC(=O)CON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 404844 TYVSSPFEEBZLAP-OEIWMXHLSA-N 265.265 0.288 0 40 CCAB Cn1cnnc1CNC(=O)[C@H](CN)c1ccccc1 61612278 FGBYTFKIVTZEFH-LLVKDONJSA-N 259.313 0.174 0 40 CCAB COC(=O)C[C@H]1[C@@H]2C=CN(C(=O)OC)N(C(=O)OC)[C@H]12 1720392 QOVODOHXPSUCCU-NRPADANISA-N 284.268 0.743 0 40 CCAB C[C@@H](CNC(=O)[C@@H]1COc2ccccc2O1)C(=O)O 54309494 UOEXATSFAWTSDN-KWQFWETISA-N 265.265 0.663 0 40 CCAB Cn1cc(C(=O)N2CCN(Cc3cccnc3)CC2)cn1 54485950 ZSKYWQFLEUCVQF-UHFFFAOYSA-N 285.351 0.773 0 40 CCAB O=C(O)[C@]12[C@H]3[C@H]4[C@H]5[C@H]3C3(OCCO3)[C@]1(Br)[C@H]5[C@H]42 104080418 NRCDDCNCNQHXNF-PQARFGCJSA-N 299.120 0.699 0 40 CCAB COC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccnnc2)O1 107204767 AWAKQJJSZKZCRI-AVGNSLFASA-N 277.324 0.885 0 40 CCAB c1cc2nnnn2nc1N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 108094950 NCIMBRLLCYGYJO-RWMBFGLXSA-N 299.382 0.830 0 40 CCAB CC(C)CCc1cc(=O)[nH]c(N2CCN(CCO)CC2)n1 22448979 NTEJZCAEQPSLFP-UHFFFAOYSA-N 294.399 0.473 0 40 CCAB C[C@H]1CCCN(C[C@@H](O)CN2CCCNCC2)C1 108362977 ZXIHTBNZNMQKRU-KBPBESRZSA-N 255.406 0.375 0 40 CCAB COc1ccccc1C(=O)NC[C@@H]1CCS(=O)(=O)C1 44457143 YTXZZNIWOZKTEY-JTQLQIEISA-N 283.349 0.860 0 40 CCAB Cc1ccccc1OCCN(C)Cc1cc(=O)[nH]c(=O)[nH]1 58226100 LVMVLFXNNYTHFO-UHFFFAOYSA-N 289.335 0.882 0 40 CCAB CN(Cc1ccncc1)S(=O)(=O)c1cnn(C)c1 44937285 REIDZOAYOOAUPJ-UHFFFAOYSA-N 266.326 0.636 0 40 CCAB O=C1C[C@H](n2c(=O)oc3ccccc32)[C@H]2CO[C@H]1O2 103001155 SDNPWXVGSFCVMZ-AXTRIDKLSA-N 261.233 0.850 0 40 CCAB biogenic,in-vitro CCNC(=O)NC(=O)CN(C[C@H](C)O)c1ccccc1 58331489 XBFPQPCFHOWECY-NSHDSACASA-N 279.340 0.720 0 40 CCAB CCN(CC)c1ccc(CNC(=O)[C@@H]2CCC(=O)N2)cn1 48285652 QFHNULRHJJGQDE-LBPRGKRZSA-N 290.367 0.823 0 40 CCAB C[C@]1(NC(=O)c2cscn2)CCS(=O)(=O)C1 58424258 MZJMBJZIKGAFKC-VIFPVBQESA-N 260.340 0.450 0 40 CCAB O=C1CC(O)=NC(NNc2ccc(C(=O)O)cc2)=N1 51331102 QHOMDKQBBXUBLG-UHFFFAOYSA-N 262.225 0.544 0 40 CCAB c1ccc(Cn2nnnc2CN2CCOCC2)cc1 19372866 ALZVPPAEQPXOBZ-UHFFFAOYSA-N 259.313 0.554 0 40 CCAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c1 100186037 MUHIAPVVBHYELA-BJDJZHNGSA-N 285.255 0.828 0 40 CCAB CCn1ncc(NC(=O)c2c(C)nn(C)c2C)c1C(N)=O 2782264 STJPRDUVDZLMBC-UHFFFAOYSA-N 290.327 0.605 0 40 CCAB Cc1ccc(CNC(=O)CN2NC(=O)C[C@H]2C)cc1F 12812334 PNSYCUGTMMEGLJ-SNVBAGLBSA-N 279.315 0.876 0 40 CCAB CCCN1CCN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)CC1 48654116 UGXAQCPRSXFQPE-GFCCVEGCSA-N 279.384 0.552 0 40 CCAB COC(=O)CC(=O)Cn1ncc2ccccc2c1=O 48622952 LYMUJTAOPQTXLB-UHFFFAOYSA-N 260.249 0.529 0 40 CCAB Cc1cc(=O)c(O)c(CN2CCC(C(=O)O)CC2)o1 71282459 XLGXLNFUCGTFMD-UHFFFAOYSA-N 267.281 0.950 0 40 CCAB CC(=O)N1CCC(C(=O)N[C@@H](C)[C@H]2CCCO2)CC1 13322253 XLKNVMXUNXWSMY-GXFFZTMASA-N 268.357 0.929 0 40 CCAB CC(=O)N1CCCN(C(=O)N[C@@H](C)Cn2ccnc2)CC1 65564404 XATHBQGILHTZJW-LBPRGKRZSA-N 293.371 0.535 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cnn(C)c1C 6921763 GSAQKWMZFNLVIA-LLVKDONJSA-N 288.311 0.782 0 40 CCAB Cn1cc([C@@H]2C[C@@H]2C(=O)N[C@@H]2CCc3nccn3C2)cn1 72278867 ODPBJRRSALEBSZ-AGIUHOORSA-N 285.351 0.851 0 40 CCAB c1cc([C@@H]2CCCN(CCN3CCOCC3)C2)[nH]n1 72277642 FSCNYMRZYIATNI-CYBMUJFWSA-N 264.373 0.921 0 40 CCAB C[C@@H](NS(N)(=O)=O)c1cccc(N2CCOC2=O)c1 68688076 ZRYDFKKSSXWVEA-MRVPVSSYSA-N 285.325 0.497 0 40 CCAB COCc1nn(CC(=O)N2CCc3ccccc32)c(=O)o1 96469856 KONKHERAOULOQV-UHFFFAOYSA-N 289.291 0.572 0 40 CCAB COCCN(C)[C@H](C)c1cccc(S(N)(=O)=O)c1 69484086 CTHJYYOWIPKFQN-SNVBAGLBSA-N 272.370 0.973 0 40 CCAB O=C(CNCCn1cccn1)N1CCO[C@H]2CCCC[C@H]21 71879177 YZHLGKKAEKAZNX-KGLIPLIRSA-N 292.383 0.643 0 40 CCAB COCCCNC(=O)[C@H](C)N1CC(n2cccn2)C1 71879044 BJHLFROCGDMLBO-NSHDSACASA-N 266.345 0.281 0 40 CCAB Cn1c(CO)cnc1S(=O)(=O)CCc1ccccc1 95463588 VEQBSHZINYREQV-UHFFFAOYSA-N 280.349 0.929 0 40 CCAB COC(=O)c1cc(C(=O)Nc2ccc3nn[nH]c3c2)on1 95465251 JYLKXVZBIDTVQI-UHFFFAOYSA-N 287.235 0.985 0 40 CCAB Cc1ccc(F)c(OCC(=O)N2CCNCC2)c1 84929547 AWXRRQZWLYJLMI-UHFFFAOYSA-N 252.289 0.945 0 40 CCAB Cc1nn(-c2ccccc2)c(C)c1CNS(N)(=O)=O 89522372 SCKJZBJUGAIRTH-UHFFFAOYSA-N 280.353 0.782 0 40 CCAB C[C@H]1CCC[C@@H](NC(=O)Cn2nc(O)ccc2=O)C1 89923087 CEMGFUGMMUQZBL-VHSXEESVSA-N 265.313 0.644 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)N[C@@H](C)c1nncn1C 89969154 GPJRAHFKYAGMQS-QWRGUYRKSA-N 281.360 0.944 0 40 CCAB NC(=O)[C@H](N[C@@H]1CCc2ncnn2C1)c1ccccc1 75603428 SOEVOJQRAVUPHT-DGCLKSJQSA-N 271.324 0.409 0 40 CCAB CN(C[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)CN 79390802 WZWFOLISWWQXKZ-SNVBAGLBSA-N 271.361 0.803 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1cccc2cn[nH]c12 44724141 XXXJJJCAUJSKEN-SECBINFHSA-N 293.348 0.727 0 40 CCAB COCCN1CCC[C@@H](NS(=O)(=O)C2CC2)C1 608023726 SVCRHCICYFJEFE-SNVBAGLBSA-N 262.375 0.179 0 40 CCAB COc1cccc(CC(=O)N[C@@H]2C[C@@H](CO)[C@H](O)C2)c1 85469274 SLNPWNWHEQXELM-OUCADQQQSA-N 279.336 0.486 0 40 CCAB COCCN1CCC(NC(=O)c2snnc2C)CC1 85468012 DVHQTSHOOOOBKZ-UHFFFAOYSA-N 284.385 0.687 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCc2cccc(Cl)c2)C1 44903144 XDCOBQUTVSSQMY-QWRGUYRKSA-N 275.757 0.588 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)Nc1cc(C)on1 225648165 SBHWIAUDNAHHKC-UHFFFAOYSA-N 263.253 0.943 0 40 CCAB CO[C@H](C)Cn1cc(N2C[C@@H](C(=O)O)CC2=O)cn1 96528911 FISPIWYMAZXNGD-BDAKNGLRSA-N 267.285 0.356 0 40 CCAB CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCNC2 96237883 HXOOWSOLQJOOTE-CQSZACIVSA-N 263.316 0.836 0 40 CCAB CN1CC2(C1)CN(Cc1cccnc1)C[C@H]1C[C@@H](O)CN12 514290127 UCYZRIQLTCZNJX-HUUCEWRRSA-N 288.395 0.017 0 40 CCAB biogenic,in-vitro CC(C)N1CCOC[C@@]2(CN(C(=O)N(C)C)CCO2)C1 96049766 GZRUWBUTXRKDFB-AWEZNQCLSA-N 285.388 0.480 0 40 CCAB O=C(Cn1c(S)nnc1-c1cccs1)NCCCO 97176094 SHMGWYRYSMMGJL-UHFFFAOYSA-N 298.393 0.794 0 40 CCAB O=C(CO)N1CC[C@@]2(CC(=O)N(c3ccccc3)C2)C1 96239420 YAPRDCBTMGTZDJ-OAHLLOKOSA-N 274.320 0.634 0 40 CCAB O=C(NC[C@@H]1Cn2nncc2CO1)c1ccccn1 96199133 ASTKOMIFMCFBRC-SNVBAGLBSA-N 259.269 0.002 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N(C)Cc2ncnn2C)C1 96444333 JFUYUTRYIXXCMC-JTQLQIEISA-N 287.389 0.224 0 40 CCAB O=S(=O)(c1ccccn1)N1CCCC[C@H]1CO 91355834 KKIOGIKWXMLADV-JTQLQIEISA-N 256.327 0.617 0 40 CCAB CN(C)C(=O)c1nn(C)cc1I 96528691 QFCVFIWTFLLBDX-UHFFFAOYSA-N 279.081 0.727 0 40 CCAB COCc1nc(C)cc(N2CCN([C@@H](C)CO)CC2)n1 96444364 MLLYZICARJBDLU-LBPRGKRZSA-N 280.372 0.434 0 40 CCAB CCn1cnc2c1[C@H](C(=O)O)CN(C(=O)[C@H]1CCCO1)C2 96067849 LWPSCCFVJZPBJS-MWLCHTKSSA-N 293.323 0.592 0 40 CCAB CSCC[C@@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 98063882 VZBGIOHZZDBMQO-RXMQYKEDSA-N 282.329 0.553 0 40 CCAB COC[C@H]1COCCC12CCN(C(=O)CN(C)C)CC2 96106332 YZBRXDOEZJSRHR-ZDUSSCGKSA-N 284.400 0.840 0 40 CCAB Cn1cnc(C(=O)Nc2cnc3c(c2)C[C@@H](N)CC3)c1 262307072 CLBYCFDSFSZJKP-JTQLQIEISA-N 271.324 0.883 0 40 CCAB O=C(O)CN1CC[C@H](n2cnc3ccsc3c2=O)C1=O 663219744 JXBHFZURRAFNOW-QMMMGPOBSA-N 293.304 0.316 0 40 CCAB COc1cccc(C(=O)N2CC3(C[C@H](CO)CN3C)C2)c1 585093841 IOUUGBYCPWUJFV-LBPRGKRZSA-N 290.363 0.834 0 40 CCAB CCNC(=O)C1CCN(Cc2nc(CC)no2)CC1 28972829 DRLRGEIXHDLRBM-UHFFFAOYSA-N 266.345 0.980 0 40 CCAB CN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(C)(=O)=O 80615225 MIFLSZSKFLJBBJ-VIFPVBQESA-N 278.374 0.887 0 40 CCAB CN(C)c1ccc(C(=O)NCC2(O)CCOCC2)cn1 91438107 WANKFDWHQBKYBB-UHFFFAOYSA-N 279.340 0.419 0 40 CCAB O=C1CN(C(=O)c2cc[nH]c(=O)c2)[C@H]2CCCC[C@@H]2N1 98020276 YNYSMAAWNMMTBO-QWRGUYRKSA-N 275.308 0.258 0 40 CCAB Cc1ccc(S(=O)(=O)NCCn2ncccc2=O)s1 11856333 RCRCSMAWFQEGIP-UHFFFAOYSA-N 299.377 0.592 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)OC1CCCC1 238973636 ZQHFCBSOJPORGC-UHFFFAOYSA-N 277.284 0.999 0 40 CCAB COC[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2cc[nH]n2)O1 1565550119 QEHYDBYMIWJGJD-YUSALJHKSA-N 265.313 0.818 0 40 CCAB O=S1(=O)C[C@H]2Sc3ncnc4ncn(c34)[C@@H]2C1 9614895 FWTFLWHNCOSUFY-PHDIDXHHSA-N 268.323 0.270 0 40 CCAB COCCNC(=O)N1CC(OCC(F)(F)F)C1 585365740 UKQZACXUIWPGJC-UHFFFAOYSA-N 256.224 0.606 0 40 CCAB CS(=O)(=O)N[C@H]1CCc2onc(CN3CCCC3)c2C1 2055745748 XSDYWARQGKFOMT-JTQLQIEISA-N 299.396 0.677 0 40 CCAB O=C(NCCn1nc2c(cc1=O)CCCC2)c1ccccn1 575620234 RVLOIVJCOGIKDD-UHFFFAOYSA-N 298.346 0.947 0 40 CCAB Cc1nnc2ccc(N3CC(N(C)C(=O)C4CC4)C3)nn12 585607588 QXZUSRVLWQUAHC-UHFFFAOYSA-N 286.339 0.490 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)NCc1ccc(F)cc1 43026109 AFLVPXRUYLRSEX-LLVKDONJSA-N 265.288 0.985 0 40 CCAB CC(C)n1cc(S(=O)(=O)N2CCC(O)CC2)cn1 76556564 BVQUSKRSIWMQIY-UHFFFAOYSA-N 273.358 0.609 0 40 CCAB CS(=O)(=O)CC(=O)N1CCC(c2ccccc2)=N1 40528788 CEOIFRIGVGXQHH-UHFFFAOYSA-N 266.322 0.668 0 40 CCAB Cc1ccnc(NC(=O)CCSCC(N)=O)c1 40497883 NYZJEOWALFASTI-UHFFFAOYSA-N 253.327 0.937 0 40 CCAB CC[C@H]1CN(CCN2C(=O)NC(C)(C)C2=O)CCO1 40501365 FVPKYKULSKCQEP-JTQLQIEISA-N 269.345 0.428 0 40 CCAB Cc1noc([C@@H]2CCCN(c3ccc4nnnn4n3)C2)n1 40556007 QDFBXFYKXYRECN-SECBINFHSA-N 286.299 0.595 0 40 CCAB CCONC(=O)Cn1cnc2ccc(F)cc2c1=O 32795801 JZYPKFHQUNNYTK-UHFFFAOYSA-N 265.244 0.603 0 40 CCAB NC(=O)c1ccc[n+](C[C@@H](O)COc2ccccc2)c1 297628 VATJWZNUTPOXPM-CYBMUJFWSA-O 273.312 0.513 0 40 CCAB CC(C)N1C(=O)C(=O)N(CC(=O)c2cccn2C)C1=O 24804439 DGRNNZFUFWTUDQ-UHFFFAOYSA-N 277.280 0.407 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N[C@@]1(C(=O)O)CCSC1 43508560 FFDVXCCQULZHME-LBPRGKRZSA-N 283.353 0.727 0 40 CCAB C[C@@]12C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)[C@H]1[C@H]1CC[C@H]2C1 104018746 IMQHUQOKEOPGQU-UBZAYZJFSA-N 290.319 0.213 0 40 CCAB COCC(=O)NCCNS(=O)(=O)c1ccc(C)cc1 28002415 BFZOGENKUIZYIN-UHFFFAOYSA-N 286.353 0.036 0 40 CCAB COCCNC(=N)NCCc1ccc(OC)cc1 58404721 RBSKTSPEKUNHKX-UHFFFAOYSA-N 251.330 0.998 0 40 CCAB O=C(O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O 61966077 PXHWSDVUXCITMI-UHFFFAOYSA-N 274.232 0.724 0 40 CCAB CN1N=C(C(=O)Nc2ccc3c(c2)OCO3)CCC1=O 12852340 VEGKHBQVTPQBKL-UHFFFAOYSA-N 275.264 0.962 0 40 CCAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)O)cc1 2784353 QXDBNPXKOZPBCW-UHFFFAOYSA-N 255.251 0.587 0 40 CCAB COCCCNC(=S)N1CCN(c2ncccn2)CC1 2770864 XEICWYUDOJRTAK-UHFFFAOYSA-N 295.412 0.510 0 40 CCAB CCC(NN1CCCCCC1)=C1C(=O)NC(=O)NC1=O 9287230 SMAXCQSRSAEDSM-UHFFFAOYSA-N 280.328 0.397 0 40 CCAB COCCS(=O)(=O)N[C@H]1CN(C(C)C)C[C@H]1C 84714562 OIIJCDALQUOXND-MNOVXSKESA-N 264.391 0.281 0 40 CCAB COc1ccnc(N2CCC3(CC2)NC(=O)N(C)C3=O)n1 95452430 OWPCYRKTRJLFOY-UHFFFAOYSA-N 291.311 0.006 0 40 CCAB O=C1NC(=O)N(OCc2ccc(F)cc2Cl)C1=O 5670762 UVKJBMFMEGUQBF-UHFFFAOYSA-N 272.619 0.989 0 40 CCAB Cn1c(=O)c2ccccc2n2c(CN3CCOCC3)nnc12 15376941 ZNNOTBLAPACJEX-UHFFFAOYSA-N 299.334 0.413 0 40 CCAB NC(=O)CCN(Cc1ccccc1)C(=O)Cn1cccn1 71862950 NFINTTHZQUJDQM-UHFFFAOYSA-N 286.335 0.787 0 40 CCAB Cc1nc(C)c(CC(=O)NCc2cccnc2)c(=O)[nH]1 19937394 URNJZGMJPQKYGD-UHFFFAOYSA-N 272.308 0.641 0 40 CCAB CSCC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69951912 ALKHCMZAEPDBQF-LLVKDONJSA-N 274.430 0.901 0 40 CCAB CN(Cc1ccccn1)C(=O)CC[C@H]1NC(=O)NC1=O 97915184 MSQFHXJRSXNQQJ-SNVBAGLBSA-N 276.296 0.028 0 40 CCAB CCN(CC)CC(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1 98014561 FBPIKHCWEMDIMU-CYBMUJFWSA-N 293.415 0.847 0 40 CCAB CCc1cc(C(=O)N[C@@](C)(C(=O)O)C2CC2)n[nH]1 95989627 JTNSEIAHRKOLHA-GFCCVEGCSA-N 251.286 0.955 0 40 CCAB CC(C)(C)CNCCS(=O)(=O)N1CCOCC1 89643047 OMCFZAUPHKAVLR-UHFFFAOYSA-N 264.391 0.284 0 40 CCAB COCCCNC(=O)CCNC(=O)OCC(C)C 33667383 RZQJRDHKHRNCIU-UHFFFAOYSA-N 260.334 0.911 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCc2ccc(Cl)cc2)C1 37487324 KAWFPWMKCFUFLQ-WDEREUQCSA-N 275.757 0.588 0 40 CCAB NS(=O)(=O)c1cccc(I)c1 36948430 VDQBCIQHOXPLFI-UHFFFAOYSA-N 283.090 0.939 0 40 CCAB O[C@H](CN1CCOCC1)CN(C[C@@H]1CCOC1)C1CC1 44938010 SIIXGHOTWIAJRS-DZGCQCFKSA-N 284.400 0.180 0 40 CCAB C[C@@H]1CN(c2ccc(S(=O)(=O)N(C)C)cc2)NC1=O 41096422 JFXMXHIBBSACBL-SECBINFHSA-N 283.353 0.424 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1C 42646054 KORDSPFHORMYKS-SNVBAGLBSA-N 268.288 0.960 0 40 CCAB CC(CO)(CO)NC(=O)c1cc(F)cc2cccnc12 97098154 RHXVBIPXCUIJKS-UHFFFAOYSA-N 278.283 0.847 0 40 CCAB COC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cnn(C)c21 96198230 SZZYKJUKQLBGFL-JTQLQIEISA-N 285.369 0.458 0 40 CCAB CS(=O)(=O)N1CCCn2cnc(COCC3CC3)c2C1 96259969 SKFRLCOWUIZXKM-UHFFFAOYSA-N 299.396 0.975 0 40 CCAB C[C@@]1(C(=O)NCCO)CC(c2ccccc2F)=NO1 96192658 DLSDUQJJNHSHDD-ZDUSSCGKSA-N 266.272 0.817 0 40 CCAB CCO[C@@H]1CCN(S(=O)(=O)N(C)C)[C@H]2CCO[C@@H]21 96218248 QTMDVLWZURCNKM-AXFHLTTASA-N 278.374 0.061 0 40 CCAB CCOCC(=O)N[C@@H]1CCCC[C@@H](N2CCCC2)[C@@H]1O 257254846 KEXOEVDLFQRMIO-UMVBOHGHSA-N 284.400 0.907 0 40 CCAB O=C(O)c1ccc(=O)n(Cc2ccc3[nH]c(=O)[nH]c3c2)c1 257224565 FCHSUYSNMSKKSD-UHFFFAOYSA-N 285.259 0.764 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccsc2)C1 257206667 BELHAPLXJGTBQM-LLVKDONJSA-N 281.381 0.498 0 40 CCAB CC(C)c1ncc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cn1 257264115 LTADHLPPOFHSFZ-AWEZNQCLSA-N 292.339 0.316 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cccnc2C)[C@H]1O 257233849 GQZKYZAKNDIUKT-IJLUTSLNSA-N 250.298 0.658 0 40 CCAB Cc1c(O)c(=O)ccn1CCN1C[C@H](C)O[C@@H](C)C1 575410765 GBQCEWLFDHZPAZ-QWRGUYRKSA-N 266.341 0.972 0 40 CCAB O[C@@H]1[C@H](O)COC[C@H]1CNCc1ccc2cc[nH]c2c1 585287346 YDWQPYVQZCOJTF-YUELXQCFSA-N 276.336 0.626 0 40 CCAB NC(=O)CCN1CCO[C@](CO)(Cc2ccccc2)C1 585269469 VQIFYFZEXDRBCH-OAHLLOKOSA-N 278.352 0.168 0 40 CCAB CN(C)C(=O)CN1CCC2(C1)CN(C(=O)C1(F)CCC1)C2 585098992 QLDAOIXJNIVJFC-UHFFFAOYSA-N 297.374 0.501 0 40 CCAB CCNC(=O)[C@@H]1CCCN(c2ncnc3c2cnn3C)C1 65415605 QHFLIUXKYDRYJA-SNVBAGLBSA-N 288.355 0.716 0 40 CCAB CCc1ccc(S(=O)(=O)NC[C@@](C)(O)COC)cc1 70644037 SGCRPCXTAHKRNF-CYBMUJFWSA-N 287.381 0.925 0 40 CCAB O=C(Cn1cnnn1)N[C@H]1CCOc2ccccc21 32722162 QPSCNASQBDNTIJ-JTQLQIEISA-N 259.269 0.313 0 40 CCAB Cn1c(=O)c2[nH]c(C(F)(F)C(F)(F)F)nc2n(C)c1=O 17299790 QHRRJPZYFVSDFE-UHFFFAOYSA-N 298.171 0.614 0 40 CCAB CCCCn1c(S(=O)(=O)[C@H](C)C(N)=O)nc(C)c1C 49102601 PQKKWGIYKUVNEN-SNVBAGLBSA-N 287.385 0.948 0 40 CCAB Cn1cc(/C=C/C(=O)NCc2n[nH]c(=O)[nH]2)c2ccccc21 85382825 NUBBMZQARBZRRW-VOTSOKGWSA-N 297.318 0.919 0 40 CCAB Cc1cnc2n(c1=O)C[C@H](C(=O)NC1CC1)CS2 85473743 ZXCOIXROERPUJD-QMMMGPOBSA-N 265.338 0.552 0 40 CCAB COC(=O)[C@H](C)[C@@H](NCC(N)=O)c1ccccc1 96456584 CKFWLXFNKABEKY-BXKDBHETSA-N 250.298 0.612 0 40 CCAB COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO 207368125 YJSOQFCMWFIENF-IUCAKERBSA-N 259.302 0.635 0 40 CCAB CN(CC(N)=O)Cc1ccccc1N1CCOCC1 15038177 UHGPBRRMABFTID-UHFFFAOYSA-N 263.341 0.440 0 40 CCAB O[C@@H](CN1CCOCC1)c1ccc2c(c1)OCCO2 19785015 KQLFMJGLIOYGBR-LBPRGKRZSA-N 265.309 0.823 0 40 CCAB COc1cccc(CNC(=O)c2ccc(=O)[nH]n2)c1 5251632 MXBRMECDDBBDDY-UHFFFAOYSA-N 259.265 0.709 0 40 CCAB O=C(O)CN1CCN(C(=O)c2ccc(F)cc2F)CC1 35680341 FUGPSYFEPXWLOJ-UHFFFAOYSA-N 284.262 0.807 0 40 CCAB Cc1c(CN2CC[C@H]3COCC(=O)N(C)[C@H]3C2)cnn1C 2037981138 WMWYQLLCAFUFQY-JSGCOSHPSA-N 292.383 0.408 0 40 CCAB CN1C(=O)/C(=c2\sc3n(c2=O)CCCN=3)c2ccccc21 269277 MUQBNEBQLBKNRG-QXMHVHEDSA-N 299.355 0.109 0 40 CCAB CN1CC[C@]2(CCCN(C(=O)C3(F)CC3)C2)C1=O 2055839563 OVYZDWQPICVHBI-LBPRGKRZSA-N 254.305 0.959 0 40 CCAB O=C1O[C@H]2C[C@H]1N(S(=O)(=O)c1cccs1)C2 101453425 MXBJERKZVQQPGM-NKWVEPMBSA-N 259.308 0.437 0 40 CCAB Cc1noc(CNC(=O)Cn2cnc3ccccc3c2=O)n1 44226760 CUTSCUAETKPODF-UHFFFAOYSA-N 299.290 0.404 0 40 CCAB CCC(=O)N[C@@H]1C[C@@H](c2nc(C)nn2C)CC[C@H]1O 2332241525 CLRAAHLLRYIVKT-HBNTYKKESA-N 266.345 0.647 0 40 CCAB CN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 40558856 YYOMLFBGWLFGFS-JTQLQIEISA-N 252.270 0.659 0 40 CCAB COC[C@@H](C)NC(=O)c1sccc1-n1cnnn1 40513014 XRKWFYLOQPVGPU-SSDOTTSWSA-N 267.314 0.489 0 40 CCAB CCN1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1 40528106 LGKNCQNRYJKYGD-UHFFFAOYSA-N 286.401 0.525 0 40 CCAB Nc1nc(Cl)cc(NC[C@@H](O)CN2CCCCC2)n1 40555480 MSQCLPCGZQPDOE-SECBINFHSA-N 285.779 0.971 0 40 CCAB COc1cc2c(cc1OC)[C@@H](C(CO)CO)NCC2 32099027 JAMRPMDONPSTSF-CQSZACIVSA-N 267.325 0.491 0 40 CCAB O=C(O)CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O 351883 BZPBNBIIOBUSRW-UHFFFAOYSA-N 277.232 0.846 0 40 CCAB CNC(=O)Cn1cc(NC(=O)COc2ccccc2)cn1 53318611 WIUQQJMCYYPGIL-UHFFFAOYSA-N 288.307 0.647 0 40 CCAB CNC(=O)c1nnsc1-n1nnc2ccccc21 1416811 NLSAKNGBGYCRKH-UHFFFAOYSA-N 260.282 0.632 0 40 CCAB COC(OC)[C@]1(c2ccccc2)NC(=O)N(C)C1=O 1690527 YMNFYVDTRWZYAY-CYBMUJFWSA-N 264.281 0.682 0 40 CCAB CCCn1[nH]cc/c1=N\C(=O)CN1CCn2ccnc2C1 104182421 PZYMATLUMCRESE-SFQUDFHCSA-N 288.355 0.366 0 40 CCAB C[C@H](C(=O)c1cccs1)N1CCN(CCO)CC1 22995827 YPSBFOKLXSIILA-LLVKDONJSA-N 268.382 0.929 0 40 CCAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1O 4403159 VVSWDMJYIDBTMV-KYTCRMMBSA-N 282.292 0.194 0 40 CCAB CCN1CCN(CC(=O)Nc2sccc2C(N)=O)CC1 24164659 XAHIJVSJDDPCDP-UHFFFAOYSA-N 296.396 0.423 0 40 CCAB COc1cccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)c1 1282786 XUJPOONEMQTMIJ-UHFFFAOYSA-N 293.304 0.442 0 40 CCAB CS(=O)(=O)NC1CC2(CCN(Cc3cccnc3)C2)C1 108528621 VNROJZPAQXBEBS-UHFFFAOYSA-N 295.408 0.985 0 40 CCAB C[C@H](C(=O)N1CCN(c2nccs2)CC1)n1cncn1 27585022 RTAAZTWOFIODPK-SNVBAGLBSA-N 292.368 0.644 0 40 CCAB CCc1nnsc1C(=O)N[C@H]1CC(=O)N(C)C1 58180487 QNSBSFQLSPSACX-LURJTMIESA-N 254.315 0.061 0 40 CCAB CN1CC[C@]2(c3ccccc3)CCN(C(=O)CO)C[C@@H]12 107260324 NRQUUXVQTZALHV-GDBMZVCRSA-N 274.364 0.853 0 40 CCAB O=C(CN1CCN(Cc2cccnc2)CC1)NC1CC1 48345377 SSEFGZBBIBBBPG-UHFFFAOYSA-N 274.368 0.478 0 40 CCAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1nc(CC(N)=O)cs1 71285852 QTNRKRVWUXYMBA-YUMQZZPRSA-N 297.336 0.466 0 40 CCAB O=C(C[S@@](=O)Cc1ccco1)NC/C=C\CO 26892525 PBCMELWFWHEYNS-NLVOMGJBSA-N 257.311 0.193 0 40 CCAB C[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(N)=O 5534611 RKWJYADXZCGDMM-SSDOTTSWSA-N 271.294 0.121 0 40 CCAB C[C@](O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O 80208830 FVBSIABDRNWLLI-VIFPVBQESA-N 265.187 0.703 0 40 CCAB C[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)CC1 70038127 TZSHOUKSGKGLKB-YUTCNCBUSA-N 292.383 0.049 0 40 CCAB OCCN1CCN(Cc2nc(-c3cccnc3)no2)CC1 69738325 XVLHXBVJNCENOK-UHFFFAOYSA-N 289.339 0.242 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1CCNC[C@@H]1C 94345733 RENWBYSPMWFVFE-GZMMTYOYSA-N 286.401 0.313 0 40 CCAB C[C@H](O)CN1CCN(C(=O)C[C@H]2C=CCC2)CC1 69917815 CQBSKZFZQRPUGX-STQMWFEESA-N 252.358 0.868 0 40 CCAB Cc1cc(N2CCN(c3cnn(C)c3)C(=O)C2)nc(C)n1 98018813 FYQOZDMARLOAPG-UHFFFAOYSA-N 286.339 0.680 0 40 CCAB C[C@@H](NS(N)(=O)=O)c1ccc(N2CCOC2=O)cc1 95955772 USVDIXGYPOZRDQ-MRVPVSSYSA-N 285.325 0.497 0 40 CCAB CNC(=O)C1CCN(C(=O)c2cc(C)on2)CC1 89600951 AJNFWDXNVRHJMJ-UHFFFAOYSA-N 251.286 0.581 0 40 CCAB CCCn1nccc1C(=O)NCCCN1CCOCC1 28222534 MZEQCVMFJHNKBV-UHFFFAOYSA-N 280.372 0.745 0 40 CCAB CC(C)[C@H]1CC[C@@]2(O)COC(=O)[C@H]2[C@@H]1/C=C(\CO)C(=O)O 31161781 WGNDRSIKIXVFLD-HXYHFMIISA-N 298.335 0.576 0 40 CCAB biogenic,in-vitro CCS(=O)(=O)[C@H]1CC[C@](COC)(C(=O)O)C1 217951302 ZMBDYJSLKUXOML-WPRPVWTQSA-N 250.316 0.691 0 40 CCAB NC(=O)[C@H](N)CCCCNC(=O)OCc1ccccc1 38171425 KZEBEQIWVUMFSB-GFCCVEGCSA-N 279.340 0.896 0 40 CCAB CNc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1 218760493 GGQDPNBTXXLOKR-JTQLQIEISA-N 276.300 0.027 0 40 CCAB O=C1CCCN1CCNc1cnc([C@@H]2CCCNC2)cn1 72365315 IKARMZFDMFRQKD-GFCCVEGCSA-N 289.383 0.978 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)COC 218028910 WTTSKPVGLLSZHS-UPJWGTAASA-N 269.366 0.931 0 40 CCAB CC(=O)c1ccc(NC(=O)C(=O)N2CCOCC2)cc1 42654703 YWJYLJDEEDLLEO-UHFFFAOYSA-N 276.292 0.687 0 40 CCAB COCc1noc([C@H](C)N[C@@H]2CCCC[C@@H]2C(N)=O)n1 131089177 QTKBYEMQKUSUCP-LPEHRKFASA-N 282.344 0.911 0 40 CCAB Cn1cc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)cn1 85431219 UEDJVSJMTNPSJX-UHFFFAOYSA-N 299.290 0.876 0 40 CCAB O=C(NCCC1=CN=C(O)N[C@@H]1O)Nc1ccccc1 225222017 KDCQBIIXXYPVRG-LLVKDONJSA-N 276.296 0.918 0 40 CCAB Cc1nnnn1C[C@@H](O)CN1CCc2ccccc2C1 193416146 NOGKGPSBFMQPCU-AWEZNQCLSA-N 273.340 0.401 0 40 CCAB COc1cccc(CC(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)c1 96081138 OFVAGCIFJQLAID-STQMWFEESA-N 274.320 0.727 0 40 CCAB CC(C)[C@@H](O)C(C)(C)CNC(=O)NCCc1ncnn1C 96484208 MODAAVQIKOLPEN-GFCCVEGCSA-N 297.403 0.700 0 40 CCAB Cc1noc([C@H]2CO[C@@H]3CN(Cc4cnn(C)c4)C[C@@H]32)n1 96217123 VDHXFQAOUNZFQW-FRRDWIJNSA-N 289.339 0.726 0 40 CCAB CN(C)C(=O)[C@@H]1CCCCN1[C@H](CN)C(F)(F)F 242649268 RZDGNRCXYYIABA-DTWKUNHWSA-N 267.295 0.819 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCOC[C@@H]2c2ccn[nH]2)n1 257343180 ZRVBKOFULPINSR-CYBMUJFWSA-N 289.339 0.823 0 40 CCAB CN1C[C@H](CO)CC12CN(C(=O)C1CCSCC1)C2 585093940 RFQPOBWFVLSJLN-LLVKDONJSA-N 284.425 0.655 0 40 CCAB NC(=O)CCN1CC[C@@H](O)[C@H](Cc2ccccc2F)C1 585274592 LIABWNQSBKICKX-TZMCWYRMSA-N 280.343 0.926 0 40 CCAB CC(C)N1C[C@H](C(=O)N(C)CC(=O)NC(C)(C)C)CC1=O 46167116 BWAAGXBEQWRFKW-LLVKDONJSA-N 297.399 0.616 0 40 CCAB c1cncc(-c2nnc3ccc(N4CCCNCC4)nn23)c1 1776001938 UEWZAVGOPIHRJF-UHFFFAOYSA-N 295.350 0.986 0 40 CCAB O=C(NCc1cccs1)C(=O)NCC1(CO)CC1 49462177 MPGRCRHXZOLMGF-UHFFFAOYSA-N 268.338 0.253 0 40 CCAB CN(C)c1ccc(NC(=O)[C@H]2CCC(=O)NC2)cn1 89326679 FFGORFQSXQRGGM-VIFPVBQESA-N 262.313 0.612 0 40 CCAB COC(=O)[C@@H]1CN(CCN2CCC(C)CC2)CCO1 95426435 YBFWWVKEPBDUJE-ZDUSSCGKSA-N 270.373 0.592 0 40 CCAB COC(=O)[C@@](C)(O)CNc1ncc(Br)cn1 95944579 LIGRTSVVINBMFU-VIFPVBQESA-N 290.117 0.575 0 40 CCAB CCOC(=O)C(=O)NCc1nnnn1C1CCCCC1 10594361 IMXMMCVCKRLDKY-UHFFFAOYSA-N 281.316 0.358 0 40 CCAB CCOCC(=O)N1CC[C@@H](Oc2ccnc(C)n2)C1 575611191 BVDTXKCJFPTMFC-LLVKDONJSA-N 265.313 0.801 0 40 CCAB COc1cc(N2CCO[C@H](C(=O)N3CCCC3)C2)ncn1 1889108488 UCMXAOQCBACWET-NSHDSACASA-N 292.339 0.313 0 40 CCAB O=C(NN1CCOCC1)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 102329575 FZGXONSIECFBAS-FIQHERPVSA-N 280.324 0.263 0 40 CCAB CCCCn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O 6399491 QPMUYTWJJYCOQQ-UHFFFAOYSA-N 266.345 0.909 0 40 CCAB CN(Cc1ccco1)C(=O)CSc1nc(N)cc(N)n1 6533372 LMMMESJRFUVMHQ-UHFFFAOYSA-N 293.352 0.985 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N(C)Cc1ccc(OC)cc1 7652708 POKSNYORZDPQEU-JTQLQIEISA-N 279.340 0.971 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)C(C)(C)C 408211 BJHPMKJHJSGSCK-UHFFFAOYSA-N 264.285 0.039 0 40 CCAB CCn1c2nc(C)cc(C)c2c(=O)n2c(C(=O)O)nnc12 12396542 OIENYEARHOUJGJ-UHFFFAOYSA-N 287.279 0.774 0 40 CCAB COC(=O)[C@@H]1C[N@]1S(=O)(=O)c1ccc(C)cc1 1857777375 XVHSPJDUTHOVFO-JQWIXIFHSA-N 255.295 0.541 0 40 CCAB O=C(NCCc1ccccc1)C(=O)NCC1(O)CCCC1 44158547 CWLPAKALNGDVHA-UHFFFAOYSA-N 290.363 0.767 0 40 CCAB Cc1nccc(N(C)C2CN(c3ccc4nncn4n3)C2)n1 585592398 DMEOIDHMCAYPLX-UHFFFAOYSA-N 296.338 0.548 0 40 CCAB O=C(O)[C@@H]1[C@@H](C(=O)NC[C@H]2CCCO2)[C@H]2C=C[C@H]1C2 100001971 QHISLNKQAONDBW-SVNGYHJRSA-N 265.309 0.805 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)c2cccs2)CC1 40497263 CFSOKVJMDGIBMF-UHFFFAOYSA-N 288.394 0.902 0 40 CCAB O=S(=O)(c1ccc(N2CCCC2)nc1)N1CCOCC1 23486569 ABPDGUUZQIMBJE-UHFFFAOYSA-N 297.380 0.703 0 40 CCAB CNC(=O)NC(=O)Cn1nnc(-c2ccccc2Cl)n1 4763500 DKUNMSSZTIWBQX-UHFFFAOYSA-N 294.702 0.449 0 40 CCAB CC(=O)N1CCN(C(=O)[C@@H]2CCC[C@H](N)C2)CC1 55086263 QKBWILWORKCPHF-NEPJUHHUSA-N 253.346 0.195 0 40 CCAB O=C1[C@@H]2[C@@H](C(=O)N1[C@@H]1CCCS1(=O)=O)[C@H]1C=C[C@H]2C1 100759645 YCHBXRLOROHSSC-QHZLYTNSSA-N 281.333 0.328 0 40 CCAB CCOC(=O)C1=C(O)N=C2C1=NC(O)=C2C(=O)OCC 8616471 BUUQJKGCGPBZFP-UHFFFAOYSA-N 280.236 0.561 0 40 CCAB Cn1cc(C(=O)N2CCN(C(=O)c3ccoc3)CC2)cn1 25237130 WIZFADSPIFSFHF-UHFFFAOYSA-N 288.307 0.611 0 40 CCAB CC(=O)NCCNC(=O)NCc1ccc2c(c1)OCCO2 44892531 GBHFCVUIEMZQQD-UHFFFAOYSA-N 293.323 0.393 0 40 CCAB CCOC(=O)c1c[nH]c2nc(C(F)(F)F)nn2c1=N 100850183 NEMBYLGEHBLDFT-UHFFFAOYSA-N 275.190 0.732 0 40 CCAB CC(=O)N(C(C)=O)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 104214370 VDIJSDAEXYFYRU-PTEOKISQSA-N 288.303 0.350 0 40 CCAB CCCN(CCC)S(=O)(=O)N[C@H]1CCCCNC1=O 44935829 NMLSCTGIUGFGMA-NSHDSACASA-N 291.417 0.612 0 40 CCAB CC[C@@H](C)NC(=O)CCNC[C@H]1CNc2ccnn2C1 58326311 JYEHFJICKHPKDG-NEPJUHHUSA-N 279.388 0.819 0 40 CCAB C[C@H]1CN(C(=O)Cn2nc3ccccn3c2=O)[C@H](C)CO1 45525533 BKIHWQFRPJUBGO-MNOVXSKESA-N 290.323 0.132 0 40 CCAB CC(C)[C@H](Sc1nnnn1C1CC1)C(=O)NC(N)=O 12993038 VOXBJNIIFITVBK-ZETCQYMHSA-N 284.345 0.320 0 40 CCAB CN(C)C(=O)CNc1ccc(-n2cc(CO)nn2)cc1 97108610 MXIRHWDGXJZPHF-UHFFFAOYSA-N 275.312 0.260 0 40 CCAB COc1ccc([C@H]2NC(=S)NC(C)=C2C(N)=O)cc1 5757506 YOTWTTBYLSEVGI-LLVKDONJSA-N 277.349 0.973 0 40 CCAB COCCN1CCCC[C@H]1C(=O)N1CCOCC1 66892574 FWMUEALWSRDUNP-LBPRGKRZSA-N 256.346 0.346 0 40 CCAB OC[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O 17013428 PGEULCIODBNODW-XVMARJQXSA-N 270.676 0.120 0 40 CCAB CCc1noc(CC)c1CC(=O)N1CCOC[C@H]1C(N)=O 91780316 DTDSZBZTSPBZFO-NSHDSACASA-N 295.339 0.055 0 40 CCAB NS(=O)(=O)NC[C@H]1CCCN(CCc2ccccc2)C1 69652718 YFHDDTUBSPGPJW-CQSZACIVSA-N 297.424 0.734 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N[C@H]1CCNC1 95467163 XIURPRLQYRRKJE-VIFPVBQESA-N 286.401 0.185 0 40 CCAB Cn1nc(C(=O)NC2CCOCC2)c2ccccc2c1=O 95953276 XCJPQUGOFBLNPZ-UHFFFAOYSA-N 287.319 0.842 0 40 CCAB COC(CNC(=O)C(=O)N[C@@H](C)c1ccccc1)OC 38717533 PIWKQZXMTLJLCB-JTQLQIEISA-N 280.324 0.599 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2cc(-c3ccco3)on2)N1 38754457 GPVAEMFGTPMQKA-VIFPVBQESA-N 275.264 0.829 0 40 CCAB Cc1c(CNC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)cnn1C 36611012 HZCZMVYQRJVNPI-URBCHYCLSA-N 289.335 0.868 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)CCc2ccc(F)cc2)CCO1 72378276 ZBIVJYHJIXJQRP-HNNXBMFYSA-N 294.326 0.861 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)Cc1cc(C)ccc1C 53144889 GKMZFLQQQQHGDE-KGLIPLIRSA-N 262.353 0.949 0 40 CCAB CN1CCN(Cn2nc3c4ccccc4ncn3c2=O)CC1 72373636 ULRWYBLSXHGSGF-UHFFFAOYSA-N 298.350 0.249 0 40 CCAB CCCCn1c(N)c(N)c(=O)n(CCCC)c1=O 38869993 FGQWNKGXPRVBSX-UHFFFAOYSA-N 254.334 0.775 0 40 CCAB in-vitro COCCC(=O)N1CC[C@H](c2ccnc(N)n2)C1 72383343 WTKZHUWSTDKURJ-VIFPVBQESA-N 250.302 0.411 0 40 CCAB Cc1csc(N2CCN(CCS(C)(=O)=O)CC2)n1 44950012 DRNORRPETGNJOI-UHFFFAOYSA-N 289.426 0.618 0 40 CCAB CNC(=O)c1sc(N(C)S(C)(=O)=O)nc1C 225880376 LUBGZDUPIFEGOL-UHFFFAOYSA-N 263.344 0.207 0 40 CCAB O=C1C[C@H](N2C(=O)[C@H]3CCCN3C2=O)CN1C1CC1 328593059 OETCRZNNDIILBA-VHSXEESVSA-N 263.297 0.176 0 40 CCAB COc1ccc(NC(=O)C(=O)NCCCN(C)C)cn1 40284675 KYUQOXSSUVVJOQ-UHFFFAOYSA-N 280.328 0.097 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1c(Cl)nc2ccccn12 195544811 AZGHRTRMVRASTA-BDAKNGLRSA-N 294.742 0.704 0 40 CCAB O=C(Nc1cccnc1)[C@@H]1CCS(=O)(=O)[C@@H]2CNC[C@@H]21 96251062 NSEQJHWNTATJMA-IJLUTSLNSA-N 295.364 0.043 0 40 CCAB OCCN1CCN(CC2(O)C3CC4CC(C3)CC2C4)CC1 96404215 FIQPXMMMJXLFQJ-UHFFFAOYSA-N 294.439 0.784 0 40 CCAB O=C(C[S@](=O)c1cccs1)N1CCOCC1 95971732 WSWMEBDYCOMRMB-MRXNPFEDSA-N 259.352 0.715 0 40 CCAB Cn1nc(C(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc21 82310323 PCUHOKQWBJCBQJ-VIFPVBQESA-N 293.348 0.490 0 40 CCAB CC(C)Cn1cnc(S(=O)(=O)N2CCCO2)c1 96502885 YHJJZOIYLCWTJM-UHFFFAOYSA-N 259.331 0.865 0 40 CCAB CN(CCC(=O)N1CCOCC1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 248034904 UOKXLSAEAXRJHZ-BPLDGKMQSA-N 296.411 0.981 0 40 CCAB CC(=O)N1CCC[C@H]2N(C(=O)CN(C)C)CCC[C@@]21C 257211127 BXOPMOVMVMMSMI-HIFRSBDPSA-N 281.400 0.940 0 40 CCAB CC(=O)NCCNC(=O)[C@H](C)NC(=O)CC1CCCCC1 69623443 JVSQDYPFPONZDF-NSHDSACASA-N 297.399 0.714 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1O 257287068 POIOVFAGCYYRAJ-GHMZBOCLSA-N 290.310 0.520 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1c1cncc(-c2cc[nH]n2)n1 257343390 ZSUZIOVBUUJYEK-GFCCVEGCSA-N 293.352 0.963 0 40 CCAB CC(=O)N1CCO[C@@](C)(C(=O)NCCN2CCCCC2)C1 257222877 DUYPGFMVVCWWES-OAHLLOKOSA-N 297.399 0.226 0 40 CCAB Cn1nccc1C(=O)N1CCO[C@H](Cc2cccnc2)C1 257340185 ZEYLUWFFIGCQFS-CYBMUJFWSA-N 286.335 0.899 0 40 CCAB CN[C@H]1CCCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257290189 QBXVPLNBABAQQW-QXEWZRGKSA-N 276.344 0.473 0 40 CCAB O=C(Cn1ccnc1)N1CCOC[C@@H]1c1ccn[nH]1 257255992 KJRMMQFENGQUDR-LLVKDONJSA-N 261.285 0.206 0 40 CCAB Cc1cc(C(=O)NCCn2nc(C3CC3)ccc2=O)no1 575607917 LEBUMCZAHCHQBS-UHFFFAOYSA-N 288.307 0.847 0 40 CCAB Cc1nnsc1C(=O)N1CCN(C[C@@H](O)C2CC2)CC1 85436684 LYVVGDHRBBHGGB-LLVKDONJSA-N 296.396 0.375 0 40 CCAB CC(CO)(CO)NS(=O)(=O)c1ccc(Cl)cc1 51304 FJBXMDFXVGXKRB-UHFFFAOYSA-N 279.745 0.362 0 40 CCAB CCc1nc(CN2C(=O)[C@@H]3CCCCN3C2=O)no1 89290011 DYYJDVWKWLMWBI-QMMMGPOBSA-N 264.285 0.949 0 40 CCAB CC1(O)CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1 89644900 BEBMITQXRZTSGM-UHFFFAOYSA-N 278.333 0.938 0 40 CCAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NC2CC2)cc1 12199370 PMFXUAJAZRYFIW-UHFFFAOYSA-N 294.332 0.781 0 40 CCAB COCC(=O)N1CCC[C@H](Oc2ncc(F)cn2)C1 575606474 WLHLWIPQRHRRQE-JTQLQIEISA-N 269.276 0.632 0 40 CCAB COC(=O)CNC(=O)N1CCC[C@H](c2ccn(C)n2)C1 390829311 DMHFBXALSQVHHI-JTQLQIEISA-N 280.328 0.482 0 40 CCAB CN(C)C(=O)CCNS(=O)(=O)c1ccccc1 4942432 AKXUASRHQADMSE-UHFFFAOYSA-N 256.327 0.443 0 40 CCAB CN([C@@H]1CCCN(c2ncncc2F)C1)S(C)(=O)=O 1888843677 RGFXENBXHHNCBW-SECBINFHSA-N 288.348 0.476 0 40 CCAB C[C@@H]1CN(CC(=O)NC(=O)NC(C)(C)C)C[C@@H](C)O1 21821954 CVNFYSWSJSAOET-NXEZZACHSA-N 271.361 0.720 0 40 CCAB c1cnc(N2CCN(Cc3nnnn3C3CC3)CC2)nc1 40493971 BWUBJLAVHIGASR-UHFFFAOYSA-N 286.343 0.120 0 40 CCAB Cc1nc(SCC(=O)N2CCC2)sc1CC(N)=O 31792216 QVMYJAMPPCTLRW-UHFFFAOYSA-N 285.394 0.804 0 40 CCAB Cn1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)n1 101617940 GOHXWMJBMFXTBN-HLFFCZDVSA-N 261.281 0.882 0 40 CCAB COc1nccnc1N1CCC[C@@H](CNC(C)=O)C1 32587339 LGADQOCRCYBYDB-NSHDSACASA-N 264.329 0.838 0 40 CCAB COc1cc(CNC(=O)C2=NN(C)C(=O)CC2)ccn1 32902313 ZSSXJZNTVAHUMB-UHFFFAOYSA-N 276.296 0.315 0 40 CCAB CN(C)c1ccccc1NC(=O)Cn1ccc(=O)[nH]c1=O 33123048 PDISGYGMMHUEBB-UHFFFAOYSA-N 288.307 0.241 0 40 CCAB CCCNC(=O)CNC(=O)c1[nH]c(C)c(C(=O)OC)c1C 8938096 HESFTHQAYXGITC-UHFFFAOYSA-N 295.339 0.674 0 40 CCAB O=C(c1n[nH]c(=O)[nH]1)N1CCc2c(Cl)cccc21 84445492 AUJONXGWZNRVKH-UHFFFAOYSA-N 264.672 0.954 0 40 CCAB CC(C)COC1CCN(S(=O)(=O)N(C)C)CC1 77619798 BZRJVQPYDFHIRT-UHFFFAOYSA-N 264.391 0.930 0 40 CCAB CCOC(=O)N[C@]1(C(F)(F)F)N=C2SCCN2C1=O 79473598 WNWSUXOWERDCAO-MRVPVSSYSA-N 297.258 0.936 0 40 CCAB C[C@H](C(=O)N1CCCCC1)[C@@H]1SC(=O)NC1=O 4537882 BVEYGSDESRYOQV-YUMQZZPRSA-N 256.327 0.987 0 40 CCAB CC(C)CNC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 84544315 YZAVNUWYVIPCHA-LLVKDONJSA-N 291.417 0.756 0 40 CCAB CN1CCN(C(=O)c2ccccc2NS(C)(=O)=O)CC1 6706851 WZKJPRYLQSMKJS-UHFFFAOYSA-N 297.380 0.446 0 40 CCAB Cc1cc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2O3)no1 105496390 JOKSNBLJCNUNLB-KHUVANEUSA-N 264.237 0.576 0 40 CCAB Cn1c(=O)c2nc(/C=C\c3ccccn3)[nH]c2n(C)c1=O 8616169 RPFZUKZIQPCLPY-SREVYHEPSA-N 283.291 0.526 0 40 CCAB NC(=O)c1ccc(NC(=O)COc2ncccn2)cc1 56906856 SWMFMXNMWRVUEE-UHFFFAOYSA-N 272.264 0.593 0 40 CCAB CC(C)NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 35361587 RPLGFLYYDLFARB-UHFFFAOYSA-N 288.351 0.880 0 40 CCAB O=C1CN(CC(=O)NC2CCCCCC2)CCN1 57381157 MCNPHYQBEGVRKD-UHFFFAOYSA-N 253.346 0.257 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(C(C)C)n1C 58370288 DRTQJRGFIONZON-ZETCQYMHSA-N 285.373 0.875 0 40 CCAB CCCCn1c(C(=O)OC)cc2c(=O)n(C)c(=O)n(C)c21 36294432 QQEWJHWLPWGQLW-UHFFFAOYSA-N 293.323 0.625 0 40 CCAB in-vitro CCCNC(=O)CCNC(=O)c1ccc(C)n1C 89960179 LKRYSTRZKUQIBQ-UHFFFAOYSA-N 251.330 0.980 0 40 CCAB Cc1nc(CNC(=O)N[C@@H]2CCCCNC2=O)cs1 45342451 FRAKMJHNUWYVHV-SNVBAGLBSA-N 282.369 0.919 0 40 CCAB CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)O)CC1 2444340 ULZRHGGXRMHKJW-UHFFFAOYSA-N 286.328 0.834 0 40 CCAB C[C@H]1C[C@@H](N2CCN(C(=O)c3ccco3)CC2)C(=O)O1 48425078 OXMONZRJBLKCCO-WDEREUQCSA-N 278.308 0.741 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@@H](C)NS(C)(=O)=O 49040564 YVQUNLZKPVNSKC-MRVPVSSYSA-N 289.357 0.188 0 40 CCAB CN(CC(N)=O)C(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 63748987 KHKVQRJZMYOHJV-JTQLQIEISA-N 283.372 0.215 0 40 CCAB O=C(N[C@@H]1CCCNC1=O)c1cc(F)cc(F)c1 49497887 SCMXQLZTUJGZSV-SNVBAGLBSA-N 254.236 0.973 0 40 CCAB O=[P@@](O)(CN1CCOCC1)[C@@H]1CCCC[C@@H]1O 19730794 GQOFMOILUKYYEW-WDEREUQCSA-N 263.274 0.850 0 40 CCAB O=C(CN1C(=O)CSC1=O)NCc1ccccc1 4498566 KOMINFWQPZBCPC-UHFFFAOYSA-N 264.306 0.998 0 40 CCAB CCn1c(C)nnc1CN(C(C)=O)[C@@H]1CCNC1 95401996 KCKOAWZNQBGYIT-LLVKDONJSA-N 251.334 0.317 0 40 CCAB CCO[C@@H]1C[C@H](O)C12CCN(CC(=O)N1CCCC1)CC2 95401043 XTUFVNGNBUDOPI-UONOGXRCSA-N 296.411 0.861 0 40 CCAB CN1N=C(C(=O)N2CCC[C@H](n3cccn3)C2)CCC1=O 69373850 HVENKDLBLPOFLD-NSHDSACASA-N 289.339 0.655 0 40 CCAB CCn1nc(C)c(NC(=O)C(=O)NCCN(C)C)c1C 83836712 FZOLBYPCRFVTSK-UHFFFAOYSA-N 281.360 0.136 0 40 CCAB NC(=O)CN1CCCN(C(=O)/C=C/c2ccsc2)CC1 69617465 CHUIEJQKTPXGED-NSCUHMNNSA-N 293.392 0.781 0 40 CCAB Cc1nnc2n1CCN(CC(=O)NCCCOC(C)C)C2 69705971 DPNDCQYCYJAZTR-UHFFFAOYSA-N 295.387 0.333 0 40 CCAB CN1CCCC[C@@H]1C(=O)N[C@@H]1CCc2nccn2C1 72277914 VBCQVRBZLKUBHQ-VXGBXAGGSA-N 262.357 0.798 0 40 CCAB CC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 95960003 NTLNLMIHVPZLAZ-RYUDHWBXSA-N 260.403 0.493 0 40 CCAB C[C@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)C(=O)O 61720457 FHXOGYUHHBVBQN-QMMMGPOBSA-N 291.263 0.093 0 40 CCAB C[C@H](Cn1cc(Cl)cn1)C(=O)N1CCN(C)CC1 35670760 XFQQYXJWFMXSFJ-SNVBAGLBSA-N 270.764 0.947 0 40 CCAB COc1ccc(Cl)cc1-n1c(=O)[nH]cc(C(=O)O)c1=O 78401852 BVULAFSSRCXHBA-UHFFFAOYSA-N 296.666 0.886 0 40 CCAB Cn1cc(CN2CCO[C@H](c3cc(CCO)[nH]n3)C2)cn1 72385817 SYQFXHKOWOPXMT-AWEZNQCLSA-N 291.355 0.252 0 40 CCAB CC(=O)NCCNc1cc([C@H]2CCN2C(C)=O)nc(C)n1 72386946 ZOKQTBXIPWDTGZ-CYBMUJFWSA-N 291.355 0.626 0 40 CCAB Cc1cc(C(=O)NCc2nnc3n2CCCC3)[nH]n1 48698462 XGHNUUBLMYQRMD-UHFFFAOYSA-N 260.301 0.576 0 40 CCAB C[C@@H]1CCc2[nH]c(=O)c(C(=O)NCCN(C)C)cc2C1 49551433 CMHBBGWEDVJULQ-SNVBAGLBSA-N 277.368 0.791 0 40 CCAB CCn1ncc2c(=O)n(Cc3cc(C)on3)cnc21 192482419 QBHLTMBCMHBQLN-UHFFFAOYSA-N 259.269 0.958 0 40 CCAB CC(C)C(=O)N=c1[nH]n(C)cc1CNC(=O)C(C)C 330869584 ZAMLRBHPQROMMC-UHFFFAOYSA-N 266.345 0.709 0 40 CCAB COc1ccc([C@@H](N)c2n[nH]c(CO)n2)cc1OC 95533913 FJRJRYDKTLRGGC-LLVKDONJSA-N 264.285 0.362 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](N)c1cccc(F)c1 96525248 HCQIKEMAMRCNNE-GHMZBOCLSA-N 261.318 0.621 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(Cc1ccccn1)CC2 96201479 VKWSRTMYGNEZFM-LBPRGKRZSA-N 275.352 0.951 0 40 CCAB CCS(=O)(=O)N1CC[C@H]2O[C@@H](C(=O)N(C)C)CC[C@H]21 96057478 NQLZDEIJILEYEL-GMTAPVOTSA-N 290.385 0.046 0 40 CCAB CC(C)(C)OC(=O)NCCCNC(=O)CCC(=O)O 94993180 UCPHFCCKFCXSDZ-UHFFFAOYSA-N 274.317 0.882 0 40 CCAB N[C@@H](CC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1 241121835 JEFCDKXRQYOISL-AWEZNQCLSA-N 287.363 0.910 0 40 CCAB CS(=O)(=O)NCC[C@H]1CCOC12CN(CC1CC1)C2 247488205 APRNHUIAHUNGNY-LBPRGKRZSA-N 288.413 0.427 0 40 CCAB CN1CCC[C@@](O)(CN2CCCC[C@H]2CCO)C1 253388910 XSTLTFYNPAJUAG-KBPBESRZSA-N 256.390 0.680 0 40 CCAB Cc1cn(C)c([C@@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1 257258446 KTWUEZDYZROZOV-LBPRGKRZSA-N 289.339 0.676 0 40 CCAB Cc1ccnc([C@H]2CN(C(=O)c3cnccn3)CCO2)n1 257268154 MKMFXIGYSZKALS-GFCCVEGCSA-N 285.307 0.789 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)CO 252515284 IDXPQNKVDPHMQV-JHJVBQTASA-N 299.348 0.006 0 40 CCAB CC(=O)N1CCC[C@H]1c1cnc(CCC(N)=O)cn1 257286164 PKNRKIQXGFSRBP-LBPRGKRZSA-N 262.313 0.578 0 40 CCAB CCc1nccn1-c1ccc(C(=O)N2CCNC(=O)C2)cn1 257258469 KUBBIPYWRONSAQ-UHFFFAOYSA-N 299.334 0.402 0 40 CCAB CCN1CCC[C@H](CNS(=O)(=O)[C@@H]2CCO[C@H]2C)C1 253370898 XRMKHVZCRKINII-YNEHKIRRSA-N 290.429 0.815 0 40 CCAB CCOC1CC(O)(CNC(=O)Cc2ccc(C)nc2)C1 277794005 SUQROIJHHFTCDO-UHFFFAOYSA-N 278.352 0.979 0 40 CCAB COc1c(N)ncnc1N1CCC(Cn2cnnc2)CC1 656203267 FQOTYDJSTAJQSU-UHFFFAOYSA-N 289.343 0.576 0 40 CCAB O=C(C1CC1)N1CCC2(CC1)OC(=O)N1CCNC[C@H]12 1549161933 QVWWMHPILJBNKY-NSHDSACASA-N 279.340 0.182 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 20298972 WTYSTHGIJRVWAL-UHFFFAOYSA-N 278.308 0.790 0 40 CCAB O=C(c1cccnc1O[C@H]1CCSC1)N1CC(O)C1 252488930 JCAVTHATQJQJJZ-JTQLQIEISA-N 280.349 0.783 0 40 CCAB COc1ccc([C@H](NNC(=N)N)[P@@H](=O)O)cc1 33414718 BLGSSKGWJZLIHB-MRVPVSSYSA-N 258.218 0.148 0 40 CCAB Cc1cc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)on1 1889108462 OVADYIQYEJIFJP-ZDUSSCGKSA-N 295.339 0.043 0 40 CCAB O=C1CCC(C(=O)NCCc2ccc(O)cc2)=NN1 40737360 OAXZNLADTVPFHH-UHFFFAOYSA-N 261.281 0.317 0 40 CCAB CNC(=O)[C@@H]1C[C@@]2(CO1)CN(Cc1nccs1)CCO2 2056226634 WPKAYXLZNSDQKR-GWCFXTLKSA-N 297.380 0.249 0 40 CCAB CC1CC(C(=O)N2C[C@H]3CN(CCN(C)C)C(=O)[C@H]3C2)C1 1565545637 LWNIKUNFYPBDKZ-PQAZSJQKSA-N 293.411 0.511 0 40 CCAB CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)[C@@H]1[C@H]2COC[C@H]21 1565546835 ASWSQBRQHDJDQL-TUTUZKQUSA-N 264.325 0.101 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 40462872 AMONEHAHRLORSH-UHFFFAOYSA-N 254.311 0.487 0 40 CCAB CN(C)CCNC(=O)c1nc(-c2ccccn2)no1 12389457 NKIGBPFBVHYSHM-UHFFFAOYSA-N 261.285 0.423 0 40 CCAB C[C@@H]1COCCN1C(=O)c1ccc(-n2cnnn2)cc1 47508568 CJJVPIJCTHSQOS-SNVBAGLBSA-N 273.296 0.523 0 40 CCAB CCN(CC)C1=C(Cl)C(=O)N(CC(=O)O)C1=O 2274661 DFRDVWMHTACXBI-UHFFFAOYSA-N 260.677 0.232 0 40 CCAB CCn1cc(Cl)c(C(=O)Nc2cn(C)nc2C(N)=O)n1 2781002 IWUXUJDIERXVTO-UHFFFAOYSA-N 296.718 0.641 0 40 CCAB CC(=O)N[C@@H](CSC(=O)c1ccccc1O)C(=O)O 4217434 VYPKEODFNOEZGS-VIFPVBQESA-N 283.305 0.855 0 40 CCAB in-man CSc1ccc(C(=O)N2CCNC(=O)C2)cc1 23419958 SUJQBUZPAUPZQN-UHFFFAOYSA-N 250.323 0.981 0 40 CCAB CCOC(=O)C1(C(=O)OCC)Oc2ccccc2[C@@H]1O 4690421 ZTZBFSUSPSZRQQ-NSHDSACASA-N 280.276 0.977 0 40 CCAB CN(Cc1nnc2n1CCC2)C(=O)c1cnccn1 42749705 GFMQXZWBIFKQCA-UHFFFAOYSA-N 258.285 0.287 0 40 CCAB Cc1cc(C)n(C[C@@H]2CN([C@@H]3C[C@@H](C)OC3=O)CCO2)n1 106666019 QMSQPLFFRAAQOC-HZSPNIEDSA-N 293.367 0.905 0 40 CCAB NS(=O)(=O)c1cnc(N2C[C@H]3CC[C@H]2C3)s1 107495648 HQFOWDRCKNCXND-BQBZGAKWSA-N 259.356 0.779 0 40 CCAB Cc1cc(=O)oc(C)c1C(=O)OCC(=O)N1CCCC1=O 26010831 XPZQKLZMZVALTO-UHFFFAOYSA-N 293.275 0.562 0 40 CCAB CC1(C)CN(C(=O)c2cscn2)CCS1(=O)=O 84673635 YTAHVQUWVXPAMR-UHFFFAOYSA-N 274.367 0.792 0 40 CCAB CC(=O)N1CCN(C(=O)NCc2ccco2)CC1 44889648 OIRNWJARFPHGTF-UHFFFAOYSA-N 251.286 0.653 0 40 CCAB O=C(CN[C@H]1CCc2ncnn2C1)Nc1ccncc1 75603537 FZOSIFKNMMTVJB-NSHDSACASA-N 272.312 0.216 0 40 CCAB O=C(Cn1nnc2ccccc21)N1CCN2CCC[C@@H]2C1 28233094 UKMMOTKHULYAOF-GFCCVEGCSA-N 285.351 0.738 0 40 CCAB COCCNC(=O)Cn1c(=O)cnc2ccccc21 2650077 WQPWTVKTLVCWQN-UHFFFAOYSA-N 261.281 0.159 0 40 CCAB CNC(=O)CSc1nnc(N2CCOCC2)s1 49048859 HBJCDCJFAHEQTH-UHFFFAOYSA-N 274.371 0.213 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc21 9113383 OPCTWGGCDUYFAP-ZDUSSCGKSA-N 294.376 1.000 0 40 CCAB CCCC1(CC(=O)N[C@@H]2CCOC2=O)OCCO1 4108587 SPMJKYOWJJTSNL-SECBINFHSA-N 257.286 0.351 0 40 CCAB CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)O 4218222 PXMULXKTJMAYLB-CYBMUJFWSA-N 260.249 0.680 0 40 CCAB NC(=O)[C@@H]1COCCN1c1cnc2cc(F)c(F)cc2n1 96009779 XKQJUCKEYLONKY-NSHDSACASA-N 294.261 0.599 0 40 CCAB CCNC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 14228127 LOYHTGLPMFTDPD-UHFFFAOYSA-N 267.329 0.767 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)O[C@H]2CCOC2=O)c1C 14242110 KJVWUNOXTGEVLI-QMMMGPOBSA-N 281.264 0.890 0 40 CCAB CNC(=O)COC(=O)CNC(=O)c1cc(C)cc(C)c1 5860061 HRKGQPAYPHGBOW-UHFFFAOYSA-N 278.308 0.322 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)N(C)CC(=O)N(C)C)c1 7309353 RNDRIMKVNHJYMZ-UHFFFAOYSA-N 298.364 0.598 0 40 CCAB CCCn1nnnc1CN1C(=O)c2ccccc2C1=O 7895083 ISNPGXAXGLZVPH-UHFFFAOYSA-N 271.280 0.879 0 40 CCAB CSc1sc(NC(=O)c2nc(=O)[nH][nH]2)nc1C 69583692 IVHLBRMTBBGCGA-UHFFFAOYSA-N 271.327 0.837 0 40 CCAB CCc1nc2n(n1)C[C@@H](NCc1nnnn1C1CC1)CC2 69601101 IMTXXRAGPOKJPA-VIFPVBQESA-N 288.359 0.267 0 40 CCAB Cc1ccnc([C@H](NS(=O)(=O)N(C)C)C2CC2)n1 97046156 XULRXOOIHGBTRO-SNVBAGLBSA-N 270.358 0.632 0 40 CCAB C/C=C/C=C/C(=O)N1CCN([C@H](C)C(N)=O)CC1 72291697 KLKBKFNUEVUJIZ-XXZAKMSKSA-N 251.330 0.137 0 40 CCAB O=C(CCNC(=O)C1CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 24759446 USDLNGGHCIYTML-UHFFFAOYSA-N 288.307 0.711 0 40 CCAB Cc1ccc(C(=O)NS(=O)(=O)C[C@@H]2CCCO2)nc1C 408493068 AZPDSYQMQPWJDC-NSHDSACASA-N 298.364 0.937 0 40 CCAB Cc1nc(C)c(-c2ccc(=O)n(CCN)n2)s1 61957816 RVMWCJHSYRKGER-UHFFFAOYSA-N 250.327 0.942 0 40 CCAB CCOc1cc(N2CCN(C(=O)CC)CC2)ncn1 123444721 HZRCCZUBDCPWFN-UHFFFAOYSA-N 264.329 0.934 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)Cc2ccc(Cl)cc2)CCO1 72379572 SGUMBZACWBMFRL-CQSZACIVSA-N 296.754 0.985 0 40 CCAB Cc1nn([C@H](C)CNC(=O)C2CNC2)c(C)c1C 72354401 KNVLZVLRTGZPRD-MRVPVSSYSA-N 250.346 0.705 0 40 CCAB Cc1c(I)c(N)nn1CCC(=O)O 72339485 ASOTYLZXRPECQW-UHFFFAOYSA-N 295.080 0.853 0 40 CCAB CCn1ncc(CN2C[C@@H](C(=O)O)CC2=O)c1C 34925077 KPUGDWQKZJUPAL-VIFPVBQESA-N 251.286 0.645 0 40 CCAB Cc1c(-c2ccnc3nc(CC(=O)O)nn23)cnn1C 35655508 QOTLNKGYLKNROX-UHFFFAOYSA-N 272.268 0.460 0 40 CCAB C[C@@H](NC(=O)[C@H]1COCCN1)c1ccc2c(c1)CC(=O)N2 237443634 UMKGWZOEPVCPNI-NOZJJQNGSA-N 289.335 0.347 0 40 CCAB O=C(NCCCc1nc(O)n[nH]1)[C@@H]1CCC(F)(F)C1 332340979 POTNTKDCSLBMNL-SSDOTTSWSA-N 274.271 0.995 0 40 CCAB C[C@H](CNS(N)(=O)=O)Oc1ccc(Cl)cc1 96428706 PXVLTLDCUJGMLL-SSDOTTSWSA-N 264.734 0.900 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(CO)C(=O)O 242687690 UQGNWCSPJPFFII-SCRDCRAPSA-N 298.360 0.959 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O 257217802 DAQZEYSJJQDXTA-UMVBOHGHSA-N 295.383 0.692 0 40 CCAB O=C(N[C@@H]1CCCNC1=O)c1ccc(-c2cncnc2)nc1 257269040 MOIKXINCQBOWRJ-CYBMUJFWSA-N 297.318 0.547 0 40 CCAB c1ccc(-n2ncc(CN[C@H]3CCc4ncnn4C3)n2)cc1 69596039 HUXUGVSIZBERAS-LBPRGKRZSA-N 295.350 0.963 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)NC2CC2)c1 28493290 BMEIGVQQKINTOV-UHFFFAOYSA-N 254.311 0.487 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC[C@@H]1C[C@@H]1C 42981995 GZWHDDAVBGQCFA-CBAPKCEASA-N 265.313 0.076 0 40 CCAB CON(C)C(=O)C1CN(C(=O)c2cc(C)on2)C1 70811536 PWMGSQADWMQGMJ-UHFFFAOYSA-N 253.258 0.075 0 40 CCAB CC(=O)NC1CCN(CC(=O)NC(C)(C)C)CC1 50992668 YVXZSWJEZAQBJJ-UHFFFAOYSA-N 255.362 0.502 0 40 CCAB CO[C@@H](CNC(=O)[C@@H]1CC(=O)N(C)C1)C(C)(C)C 73219587 HKTUGIUCIDQGPQ-ZJUUUORDSA-N 256.346 0.642 0 40 CCAB COc1nn(C)cc1C(=O)NCC[C@H](O)C1CC1 77107542 RIBRQNJJAPRULJ-JTQLQIEISA-N 253.302 0.320 0 40 CCAB O=C(c1ccc(O)cc1)N1CC[C@H](N2CCOCC2)C1 82282466 NNMKBBUNPXLYMX-ZDUSSCGKSA-N 276.336 0.939 0 40 CCAB CON(C)C(=O)Cn1nc(C)n2c(cc3occc32)c1=O 12115434 ROGCHLZZOOIBPA-UHFFFAOYSA-N 290.279 0.570 0 40 CCAB C[C@H]1CC(=O)n2c(s/c(=C/c3ccco3)c2=O)=N1 16608427 VPMONGDCSUTARI-QCCBYXMRSA-N 262.290 0.384 0 40 CCAB CCNC(=O)NC(=O)COC(=O)[C@H](C)Oc1ccccc1 5960688 ZEKYNQOWKAHICL-JTQLQIEISA-N 294.307 0.843 0 40 CCAB CNC(=O)C1(C)CCN(c2ncnc3[nH]cnc23)CC1 2037844325 SYVFCVJDHDWNGD-UHFFFAOYSA-N 274.328 0.705 0 40 CCAB c1cnc(N2C[C@H]3CN(Cc4cn[nH]c4)C[C@@H]3C2)nc1 1203090077 HTMRTDOLZRBAGA-CHWSQXEVSA-N 270.340 0.768 0 40 CCAB CCNC(=O)C(=O)NCCc1ccc(N(C)C)cc1 11693733 XOMRGSPFWVSEMQ-UHFFFAOYSA-N 263.341 0.547 0 40 CCAB OC[C@@]12CCC[C@@H]1CN(c1ccc3nncn3n1)C2 1888834049 WNXSRQLOTYQUKZ-MFKMUULPSA-N 259.313 0.723 0 40 CCAB Cn1cnc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1 51952524 DDFXZFGHXHGRQE-UHFFFAOYSA-N 281.293 0.919 0 40 CCAB O=C(Cc1ccccc1)NCCC(=O)N1CCOCC1 21306576 ZBYMAEHBPQNEQY-UHFFFAOYSA-N 276.336 0.594 0 40 CCAB O=C(NCCc1ccccc1)[C@H]1CCS(=O)(=O)C1 32768042 FHIALTPBWOPQHZ-LBPRGKRZSA-N 267.350 0.780 0 40 CCAB CC(C)(C)NC(=O)Cn1cc(C(=O)O)ccc1=O 21508212 RACLJRZVZWFTSX-UHFFFAOYSA-N 252.270 0.461 0 40 CCAB CC(C)C(=O)NCCN[C@H](C(N)=O)c1ccccc1 32879028 GOGWUYDRSNJJSJ-LBPRGKRZSA-N 263.341 0.575 0 40 CCAB O=C1C[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 32912787 NQIHZGWNTNIHRL-WCBMZHEXSA-N 295.316 0.565 0 40 CCAB Cc1ccccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C 544145 CECJJQQZKZKHNK-UHFFFAOYSA-N 284.319 0.790 0 40 CCAB Cn1nnc(NC(=S)NC(=O)c2ccccc2)n1 558148 HUJQOHMOYGRIRS-UHFFFAOYSA-N 262.298 0.337 0 40 CCAB COCCn1nc(C(=O)N2CCCC[C@H]2C)ccc1=O 41951299 FUXPZOLLEWYMJV-LLVKDONJSA-N 279.340 0.904 0 40 CCAB Cc1ccn(C[C@H](C)NC(=O)c2nn(C)cc2C(=O)O)n1 12397530 XQCSVMUVIWFNNY-VIFPVBQESA-N 291.311 0.442 0 40 CCAB C[C@H](C(=O)N(C)c1ccccc1)[S@@](=O)CCO 97046654 GBQMNSCRXYYHTD-BMLIUANNSA-N 255.339 0.779 0 40 CCAB CC1(C)O[C@H]2CO[C@@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@@H]2O1 4429958 PARIIUNRTDNPFX-HIHLCYOISA-N 274.269 0.469 0 40 CCAB C[C@H](CO)CCNc1ncnc2c1ncn2CCC(=O)O 6437125 DULGKDUIOOHICL-VIFPVBQESA-N 293.327 0.731 0 40 CCAB COCC(=O)Nc1ccc(Nc2ccc3nnnn3n2)cc1 12539916 SYJYPPXGRPKWAP-UHFFFAOYSA-N 299.294 0.848 0 40 CCAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OCC(=O)N1CCNC1=O 106520695 VBDMCNIIAKOCIN-DCAQKATOSA-N 280.324 0.908 0 40 CCAB C[C@H](O)CN1CCN(C[C@@H]2CCCCO2)C[C@@H]1C 106840865 WQPRGTKYPMNWOW-IHRRRGAJSA-N 256.390 0.942 0 40 CCAB CC[C@@H](CNC(=O)CN1CCNC(=O)C1)c1ccccc1 57338324 ZWUFXIQTPCXGCY-ZDUSSCGKSA-N 289.379 0.728 0 40 CCAB CCOC(=O)N[C@H](C(=O)N(CC)CCO)C(C)C 97256782 QQFSMBQFUAREAD-JTQLQIEISA-N 260.334 0.598 0 40 CCAB O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nccs1 100492279 OSUOPKTZEWMPIE-XAMCCFCMSA-N 250.279 0.810 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N2CC[C@H](C(=O)O)C2)C1 62119765 SUABWNIAZXVRRD-UWVGGRQHSA-N 276.358 0.370 0 40 CCAB COc1c2c(cc3c1[C@H](CN)N(C)CC3)OCO2 19362271 ODLCWRPXBNVZCY-VIFPVBQESA-N 250.298 0.912 0 40 CCAB biogenic O=C(CCNc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 45211992 IIEMSXOZKUANKW-GFCCVEGCSA-N 282.365 0.792 0 40 CCAB Cn1cc(/C=C2/NC(=S)N(C[C@@H]3CCCO3)C2=O)cn1 104991002 UJLIRVICNMWICS-XXNJBDPSSA-N 292.364 0.657 0 40 CCAB CC(=O)[C@H]1C(=O)C(=O)N(c2cc(C)ccc2O)C1=O 104212195 NMZODYYVUHNEPW-JTQLQIEISA-N 261.233 0.348 0 40 CCAB COCCn1nnnc1CN1CCN(C2CCCC2)CC1 20140212 YKCBZWLOZGURNW-UHFFFAOYSA-N 294.403 0.380 0 40 CCAB Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1cccnc1 97013000 RCRGCTQTTDWKFJ-NSHDSACASA-N 293.352 0.795 0 40 CCAB CN1CCC[C@@](O)(CNCc2cnc3ccccn23)C1=O 64157902 NIINICCVWUPSSA-OAHLLOKOSA-N 288.351 0.407 0 40 CCAB CCC(C)(C)NC(=O)Cn1nnn(-c2ccccc2)c1=O 9216692 SIPQNCPSMQIVFZ-UHFFFAOYSA-N 289.339 0.734 0 40 CCAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)NC1=O 4205990 AHFIUCLSXRMRFA-ZDUSSCGKSA-N 262.265 0.903 0 40 CCAB C[C@H](C(N)=O)N1CCN(C(=O)CC2CCCCC2)CC1 65476174 WDWJYUGRBDDXSD-GFCCVEGCSA-N 281.400 0.975 0 40 CCAB CN(C)[C@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1ccsc1 65588525 UYODMXBSKLTCBI-ZYHUDNBSSA-N 295.408 0.993 0 40 CCAB CCCc1cc(=O)[nH]c(SCC(=O)NC(N)=O)n1 6482138 AJCGQZNECKQCJV-UHFFFAOYSA-N 270.314 0.009 0 40 CCAB Cc1c(C(N)=O)nnn1-c1ccc2c(c1)OCCO2 67341171 SCASAHBVMMASKS-UHFFFAOYSA-N 260.253 0.446 0 40 CCAB CCc1cnc(CCNC(=O)N2CCNC(=O)CC2)s1 80532180 KEKFUFLLWJHOIO-UHFFFAOYSA-N 296.396 0.780 0 40 CCAB COC(=O)CN[C@@H]1CCN(C(=O)OC(C)(C)C)C1 26898117 TWURHBCNFCRROK-SECBINFHSA-N 258.318 0.758 0 40 CCAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)C)C2=O 8075349 SPPSSAIDVNIFOU-TVQRCGJNSA-N 267.329 0.575 0 40 CCAB C[C@@H](O)C(=O)N1CCN(C(=O)c2ccnc(Cl)c2)CC1 95980261 SGSZZBAXMKBIEK-SECBINFHSA-N 297.742 0.400 0 40 CCAB C[C@@H](CN(C)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)O 42696154 HIKAXONYQFJDPQ-WDEREUQCSA-N 296.367 0.957 0 40 CCAB CCn1ncnc1CNC(=O)N1CCC[C@](C)(O)C1 408310261 RABYWTUIFOVNNJ-LBPRGKRZSA-N 267.333 0.354 0 40 CCAB O=C(c1cncnc1)N1CC(c2n[nH]c3ncccc23)C1 72385467 JLRMQFJTRMJFJM-UHFFFAOYSA-N 280.291 0.988 0 40 CCAB CC(C)(C)OC(=O)[C@@H](C(=O)O)[C@H](N)Cc1ccncc1 71610476 YHLCLOHHEMWMIK-GHMZBOCLSA-N 280.324 0.994 0 40 CCAB O=C(NCCn1nnn(-c2cccs2)c1=O)C1CC1 72398375 OPPDBRPSNHUVMT-UHFFFAOYSA-N 279.325 0.017 0 40 CCAB CNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1 225944604 PVLYFTUBLBCAAJ-JTQLQIEISA-N 274.317 0.552 0 40 CCAB Cc1ccnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1 195550860 LEPYVGDYKWIIDM-NSHDSACASA-N 269.370 0.860 0 40 CCAB CCCOC(=S)N[C@]1(C)CCS(=O)(=O)C1 40166638 IPTQMRNIFZECNZ-SECBINFHSA-N 251.373 0.865 0 40 CCAB Cc1noc(C)c1CN(C)[C@H]1CCS(=O)(=O)C1 48214261 JOWFLNZZKQENPS-JTQLQIEISA-N 258.343 0.910 0 40 CCAB O=C(CN1CCC[C@@H]1CCCO)NCc1cccnc1 96420048 KWSBIAPZCFRAGQ-CQSZACIVSA-N 277.368 0.935 0 40 CCAB CCc1nnc2n1C[C@H](NC(=O)c1ncoc1C)CC2 97198681 QXIYBTUQDRILTF-SECBINFHSA-N 275.312 0.882 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(OC)cc1 96525295 CPVKOUVLXUSMSJ-NWDGAFQWSA-N 273.354 0.491 0 40 CCAB CCO[C@H]1CCOC2(C1)CN(C(=O)c1ncccn1)C2 248375214 AMKNUFBEWDFFOL-NSHDSACASA-N 277.324 0.887 0 40 CCAB CO[C@H]1CN(C(=O)c2ccncn2)C[C@@]12CCCO2 257325584 WTPUKMRZABKHMP-AAEUAGOBSA-N 263.297 0.497 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@@H]2CCCS2)C1 252499583 SBOVSSRGKUWMHX-VHSXEESVSA-N 292.426 0.711 0 40 CCAB O=C(CN1Cc2ccccc2C1=O)N[C@H]1C[C@@H](C(=O)O)C1 263364066 ZFJHFELHZDNNAI-PHIMTYICSA-N 288.303 0.622 0 40 CCAB Cc1cncc(CN2CC3(C[C@@H](CO)CN3C)C2)n1 585093724 ANFQCXUMFSNNAQ-GFCCVEGCSA-N 262.357 0.283 0 40 CCAB O=S(=O)(C[C@@H]1CCCCO1)N[C@H]1C[C@H](O)C12CCC2 585091896 BHHXKNMWOCCQGN-SRVKXCTJSA-N 289.397 0.778 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1c1nnc2ccccn12 32811143 AQTPZNZCGNFJNI-VIFPVBQESA-N 266.326 0.826 0 40 CCAB O=C([C@@H]1CCCO1)N1CCN(c2cnsn2)CC1 1565522298 YQBNXIRNVLBPTI-VIFPVBQESA-N 268.342 0.366 0 40 CCAB COC(=O)CN(Cc1nc(N)nc(N(C)C)n1)C(C)(C)C 84169982 HZCQLCLJRQQGEW-UHFFFAOYSA-N 296.375 0.293 0 40 CCAB Cc1nnsc1C(=O)N1CCC(S(C)(=O)=O)CC1 96098164 TZKPGGGBGACWCV-UHFFFAOYSA-N 289.382 0.496 0 40 CCAB CN(C(=O)c1ccc2c(c1)CCO2)[C@H]1CCS(=O)(=O)C1 40498429 YBDGJLBYKGULSE-LBPRGKRZSA-N 295.360 0.881 0 40 CCAB NC(=O)[C@@H]1C[C@H](O)CN1Cc1ncc(-c2ccccc2)o1 106553121 PVEFUMCKIKTZCE-RYUDHWBXSA-N 287.319 0.762 0 40 CCAB COC[C@@H](O)CN1CCN(c2cccc(C)n2)C[C@H]1C 79355245 QWLXABIVUXSADI-KGLIPLIRSA-N 279.384 0.908 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N(C)Cc2cc[nH]n2)C1 69873962 YQYBCHQODLIEFJ-JTQLQIEISA-N 272.374 0.818 0 40 CCAB O=C([C@H]1CCOC1)N1CCn2nc3c(c2C1)CCC3 253471794 FRXJBNSXRAHVCW-JTQLQIEISA-N 261.325 0.751 0 40 CCAB CC(=O)N[C@H]1CCOC2(CCN(C3COC3)CC2)C1 1615154954 KUJIELOCNDTCJL-LBPRGKRZSA-N 268.357 0.535 0 40 CCAB C[C@H](O)CN[C@@H](CC(=O)Nc1cccc(O)c1)C(=O)O 5257879 PRQGGXQGNROMAO-KWQFWETISA-N 282.296 0.144 0 40 CCAB O=c1c2cnc(N3CCCCC3)nc2ccn1-n1cnnc1 13638588 QXOLAHLLLAKNLE-UHFFFAOYSA-N 297.322 0.685 0 40 CCAB COc1ccc2c(c1)OC1(CCNCC1)CNC2=O 19563093 OLJGTLZFQLNIHK-UHFFFAOYSA-N 262.309 0.940 0 40 CCAB Cc1noc(COC(=O)Cn2c(C)csc2=O)n1 23382740 PGMJHAHQSHITOR-UHFFFAOYSA-N 269.282 0.653 0 40 CCAB Cn1c(CSc2ncccn2)nnc1SCC(N)=O 2706029 BISCBODYZDNDFV-UHFFFAOYSA-N 296.381 0.475 0 40 CCAB C=CC(=O)N1CCC(Nc2ccnn2C)(C(=O)NC)CC1 2055771591 KQDZFRSPEYPMSA-UHFFFAOYSA-N 291.355 0.125 0 40 CCAB Cc1cnc(N2CCO[C@H](C(=O)N3CCCC3)C2)nc1 2086856660 LBXWHOPOUYFQBT-LBPRGKRZSA-N 276.340 0.613 0 40 CCAB Cc1cc(=O)[nH]c(CCNC(=O)c2ncc(F)cc2F)n1 20136992 YNWQVFORAZZSNZ-UHFFFAOYSA-N 294.261 0.724 0 40 CCAB NC[C@H]1CN(S(=O)(=O)c2cc(F)ccc2F)CCO1 41161978 NFEABHWVDRGYNH-VIFPVBQESA-N 292.307 0.313 0 40 CCAB CCCS(=O)(=O)N[C@@H](C)C(=O)N1CCCCC1 41247746 SOAPVQQFPLNBHX-JTQLQIEISA-N 262.375 0.717 0 40 CCAB Cc1noc(C)c1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1 78788332 ZEXXAWOJAJYFMK-QWHCGFSZSA-N 293.367 0.963 0 40 CCAB COC[C@@](C)(CCO)NC(=O)NC[C@H]1CCCO1 79096026 RSSSPDWDSDJFQW-ZYHUDNBSSA-N 260.334 0.252 0 40 CCAB COc1ccc(C[C@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1 3871567 YKJYKKNCCRKFSL-MGPQQGTHSA-N 265.309 0.502 0 40 CCAB COC(=O)CSc1nc2c(c(=O)n1C)SCC2 4339318 KYDZHCZVQVMGPS-UHFFFAOYSA-N 272.351 0.694 0 40 CCAB COC(=O)[C@H]1C2[C@H]3C4[C@@H]2[C@H]2C([C@H]3C42C)[C@H]1C(=O)OC 104281478 VTUWEGRJJIFTKA-YKIWCKRTSA-N 262.305 0.953 0 40 CCAB COCc1nc2nc(C)c(CCC(=O)O)c(O)n2n1 102754909 WJYWJVVQSUNBGL-UHFFFAOYSA-N 266.257 0.302 0 40 CCAB COc1ccccc1OCC(=O)N(C)[C@H]1CCNC1 58233540 SFZCIWQUCCSXER-NSHDSACASA-N 264.325 0.894 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@@H]2[C@@]23C=C[C@@]12CC=CC3 101046986 VCYLHQAOXOQRAP-FKGLVLAHSA-N 269.304 0.907 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@H]3[C@H]4[C@H]3[C@@H]2[C@]2(F)[C@H]1[C@@H]42 104052627 SIQCAIIBAJDPFO-RRXZVJCHSA-N 297.289 0.740 0 40 CCAB COc1ccc(-n2ncc3c(=N)n(N)cnc32)cc1 103707044 ZSBIFJGLVLHJGW-UHFFFAOYSA-N 256.269 0.424 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Sc1nnnn1C1CC1 12991558 IFWWTGIGIPOPNF-LURJTMIESA-N 284.345 0.334 0 40 CCAB CNC(=O)[C@@H]1CCCN1CC(=O)Nc1ccc(Cl)cn1 48922003 MRADRIZGUSITPZ-JTQLQIEISA-N 296.758 0.884 0 40 CCAB CNC(=O)CCNC(=O)[C@H](C)Sc1nncs1 49176054 DORCGTHHEXRBTA-LURJTMIESA-N 274.371 0.271 0 40 CCAB Cc1ccc(C(N)=O)c(OCC(=O)NC[C@H]2CCCO2)c1 9336331 HXSAVODKZGFXOY-LLVKDONJSA-N 292.335 0.768 0 40 CCAB Cc1cc(C(=O)N(C)Cc2nnc3n2CCC3)no1 65390734 QIHIMBGFMKFOQY-UHFFFAOYSA-N 261.285 0.793 0 40 CCAB CCCNC(=O)c1nnc2c(C(=O)OCC)ncn2c1N 4478299 CRTJPCPDNXWOBE-UHFFFAOYSA-N 292.299 0.023 0 40 CCAB CC(=O)N1CCN(Cc2cccnc2)C[C@H](C(=O)O)C1 72344436 UJRYOEPTQRRQHB-ZDUSSCGKSA-N 277.324 0.447 0 40 CCAB CCCNC(=O)CN1C(=O)NC2(CCCC2)C1=O 4548067 VZJFZRMIXRPVDC-UHFFFAOYSA-N 253.302 0.377 0 40 CCAB CN(C)C(=O)CN1C(=O)CCC12CCC(N)CC2 306139938 UEPAUEPENONVCR-UHFFFAOYSA-N 253.346 0.337 0 40 CCAB Cn1c(CNC(=O)c2ccccc2)cc(=O)n(C)c1=O 6670136 NTYNIIDSMOLSTN-UHFFFAOYSA-N 273.292 0.014 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](C(=O)O)C1 90225773 CEWHNBGJGPXFED-BQBZGAKWSA-N 259.258 0.639 0 40 CCAB CCN(CC1CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 70057126 YXCLXAPQHDKLSJ-JTQLQIEISA-N 260.359 0.615 0 40 CCAB CNC(=O)CCNC(=O)[C@H](C)NC(=O)CC1CCCCC1 69530970 JVNJTCFNIJLJJQ-NSHDSACASA-N 297.399 0.714 0 40 CCAB COCCNC(=O)Nc1ccc(F)c(-n2nnnc2C)c1 69716695 BJWSDPOEAYJRIU-UHFFFAOYSA-N 294.290 0.878 0 40 CCAB CCCCn1nnnc1CN[C@H]1CCc2nc(C)nn2C1 69950675 VZIZVAISZXXCOD-NSHDSACASA-N 290.375 0.478 0 40 CCAB O=S(=O)(N1CCOCC1)N1C[C@H]2CCC[C@@H]2C1 89817885 AOOUXYVBVAYMRK-GHMZBOCLSA-N 260.359 0.295 0 40 CCAB CCOC(=O)[C@H](CN)[C@H](C(C)C)N1CCOCC1 72210510 CKHJECARMFVURY-NEPJUHHUSA-N 258.362 0.481 0 40 CCAB COc1ccc(S(=O)(=O)N2CCNCC2)c(OC)c1 36117289 TXBHACAUJSKLJQ-UHFFFAOYSA-N 286.353 0.298 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)CCO1 43700492 BMQNQWZIHNOHTI-JTQLQIEISA-N 275.264 0.489 0 40 CCAB COCC(=O)N1CCC[C@@H]1c1cc(=O)cc(C)[nH]1 72381770 LAKCAUBEKBKUAN-GFCCVEGCSA-N 250.298 0.993 0 40 CCAB CS(=O)(=O)N1CC(C(=O)Nc2ccc3cn[nH]c3c2)C1 70817986 PGSFIKNAVPXYPY-UHFFFAOYSA-N 294.336 0.393 0 40 CCAB C[C@](O)(CNC(=O)CN1C(=O)CCC1=O)c1cccs1 75155848 JGKFAMCSACFSAN-ZDUSSCGKSA-N 296.348 0.221 0 40 CCAB COc1cc(C[C@@](C)(O)S(=O)(=O)O)ccc1O 44712494 FLWXOXVWZCFXEZ-JTQLQIEISA-N 262.283 0.540 0 40 CCAB in-vitro O=C(NCCn1cccc1)c1ccc(-n2cncn2)nn1 225614101 KWWKHCXUZYCWMW-UHFFFAOYSA-N 283.295 0.289 0 40 CCAB COc1ccc(C(=O)N2CC(n3ccnn3)C2)cc1OC 225691014 BZBOFNMMICMQHG-UHFFFAOYSA-N 288.307 0.992 0 40 CCAB COCCO[C@H]1COCC[C@@H]1NC(=O)N1CCCCO1 332715707 HELFAIQZBXACMV-RYUDHWBXSA-N 288.344 0.544 0 40 CCAB O=C(CO)N1CCN(Cc2ccc(F)cc2F)CC1 95981772 ZPFVKZOGKFOVSW-UHFFFAOYSA-N 270.279 0.601 0 40 CCAB Cn1c(N2CCC(N)CC2)nc(C(F)(F)F)cc1=O 96516794 FTQZFBKJUCMXRL-UHFFFAOYSA-N 276.262 0.727 0 40 CCAB Cc1ccc(C)c(CN2CCN(CC(=O)O)C(=O)C2=O)c1 96517272 LQCGMKCWANVLEJ-UHFFFAOYSA-N 290.319 0.559 0 40 CCAB COc1ncc(Cl)c(N(C)Cc2ncnn2C)n1 95426296 HVYSVEGNGBXKCI-UHFFFAOYSA-N 268.708 0.904 0 40 CCAB CCOC(=O)NC(=O)CS(=O)(=O)c1ccccc1F 96511640 VGIVUVFWQCCLNA-UHFFFAOYSA-N 289.284 0.872 0 40 CCAB Cn1cc(C[C@H]2[C@H](O)CCN2c2ncccn2)cn1 96200173 PWWJYXHSBMLCQA-NWDGAFQWSA-N 259.313 0.392 0 40 CCAB OCCN1CCO[C@]2(CCCN(Cc3ccccn3)C2)C1 96226821 DVKKXZXGOYQXEV-MRXNPFEDSA-N 291.395 0.741 0 40 CCAB C[C@@H](CO)N(C)c1cc(N(C)[C@@H](C)CO)ncn1 97096774 PPTLCXMWRGMYDV-UWVGGRQHSA-N 254.334 0.111 0 40 CCAB NC(=O)[C@]1(c2cnccn2)CCCN1Cc1cncnc1 257249709 JJKSGQUUYDWPRP-CQSZACIVSA-N 284.323 0.243 0 40 CCAB CC(=O)N1CCc2nnc([C@@H]3CCCCN3)n2CC1 257266694 MEBURNBBSGQTTC-NSHDSACASA-N 263.345 0.497 0 40 CCAB Cc1cc(N2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)ncn1 257312061 UMHLIAOKCOFHLQ-CHWSQXEVSA-N 299.334 0.160 0 40 CCAB CCOC(=O)CCN1CCS(=O)(=O)CC1(C)C 253416950 WTWMYMIABKBKTM-UHFFFAOYSA-N 263.359 0.449 0 40 CCAB O=C(Cn1cccn1)N1CCOC[C@@H]1c1ccn[nH]1 257326911 WZCJADVDQHANRS-LLVKDONJSA-N 261.285 0.206 0 40 CCAB Cc1ccc(OC[C@@H](C)NC(=O)[C@H](C)NC(N)=O)cc1 49387621 AZSQZZMSMFAXIL-MNOVXSKESA-N 279.340 0.935 0 40 CCAB COC[C@H](NC(=O)c1cc(F)c(F)cc1F)C(N)=O 89389076 CDYAFHMDQLYGOR-VIFPVBQESA-N 276.214 0.334 0 40 CCAB CN([C@H]1CCN(c2nccs2)C1)S(C)(=O)=O 1888843608 GJAMPAAGATWDBB-QMMMGPOBSA-N 261.372 0.613 0 40 CCAB Cc1nnsc1C(=O)N1CC(Cn2ccnc2)C1 1889122666 BCEIZSKSWTVCRC-UHFFFAOYSA-N 263.326 0.815 0 40 CCAB Cc1ccccc1Cn1cnc2c(nnn2C)c1=O 12443956 ATUOEEGELGTPNT-UHFFFAOYSA-N 255.281 0.882 0 40 CCAB COC(=O)[C@@H](C)Sc1nncn1[C@H](C)C(=O)OC 16322484 NEFVUMRZJGBMDO-RNFRBKRXSA-N 273.314 0.666 0 40 CCAB COc1cc(O)c2c(=O)oc(C[C@H](O)CO)cc2c1 13439501 BINZCYYNWOVDRD-QMMMGPOBSA-N 266.249 0.403 0 40 CCAB biogenic,in-vitro Cc1cnc([C@H]2CN(C(=O)c3nccn3C)CCO2)[nH]1 1848356383 VBZZCQCOXRHTKT-SNVBAGLBSA-N 275.312 0.665 0 40 CCAB CNS(=O)(=O)Cc1ccccc1CNC(C)=O 23180521 IEPXWIIVURLBDZ-UHFFFAOYSA-N 256.327 0.372 0 40 CCAB Cc1ccccc1-c1nnnn1[C@@H]1CC(=O)[C@@H]2OC[C@H]1O2 6659556 LEMGOYJNKDIXDH-MPKXVKKWSA-N 286.291 0.904 0 40 CCAB COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(C)C)O1 2055756355 GLXYCGXDGAWBKJ-UPJWGTAASA-N 270.373 0.779 0 40 CCAB CC(C)NC(=O)[C@@H](C)N1CCN(C[C@@H]2CCCOC2)CC1 2086865396 TZXZEJLOQZZBDG-CABCVRRESA-N 297.443 0.944 0 40 CCAB Cn1ccnc(O[C@H]2Cc3ccccc3[C@@H]2N)c1=O 585652731 ULHJITFBERUWIO-RYUDHWBXSA-N 257.293 0.784 0 40 CCAB CC[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 40520554 HPMIVTSEILSSIY-NSHDSACASA-N 262.375 0.685 0 40 CCAB COc1ccc(NC(=O)CN2CCNCC2=O)cc1 51666463 MOJZBFSFZDLDEF-UHFFFAOYSA-N 263.297 0.066 0 40 CCAB NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 259967 UBCOXBOQTVXGEK-UHFFFAOYSA-N 286.328 0.712 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccnc(-n3cccn3)c2)CN1 61422734 LPFVXNAABLSRLH-GFCCVEGCSA-N 299.334 0.410 0 40 CCAB CC(C)C[C@H](NC(=O)c1ccn(C)c(=O)c1)C(=O)O 37430911 RPHWEFHFWUHUNE-JTQLQIEISA-N 266.297 0.614 0 40 CCAB CC(=O)Nc1nonc1N1C(=O)c2ccccc2C1=O 1430079 BOWNAFUTSPLVML-UHFFFAOYSA-N 272.220 0.829 0 40 CCAB CS(=O)(=O)NC(=O)COc1ccc(Cl)cc1 42279951 XWNQFJPKNCCPNP-UHFFFAOYSA-N 263.702 0.795 0 40 CCAB CC1(C)CC(=O)c2c(ccc(C(=O)C[C@@H](N)CO)c2N)O1 1619591 COSICWYFCAPPJB-MRVPVSSYSA-N 292.335 0.905 0 40 CCAB endogenous,in-man COC[C@H](C)NS(=O)(=O)c1ccsc1C(=O)OC 23391386 RAUMLAQFYNSINT-ZETCQYMHSA-N 293.366 0.848 0 40 CCAB O=C(NCCCO)C(=O)Nc1ccc(Cl)cc1 3059909 LZKBEYYRYHDBOM-UHFFFAOYSA-N 256.689 0.777 0 40 CCAB COC(=O)CNC(=O)c1cnn(C)c1-n1cccc1 35220298 WHGYELLQHZLLMY-UHFFFAOYSA-N 262.269 0.114 0 40 CCAB C[C@@H](Cn1cccn1)NS(=O)(=O)N1CCCCCC1 48009594 KIVDMQCDYCRDLG-LBPRGKRZSA-N 286.401 0.982 0 40 CCAB CC(=O)NCC(=O)N1CCC2(CC1)CC(N(C)C)C2 108526004 QKFKJUJSJNHQFD-UHFFFAOYSA-N 267.373 0.455 0 40 CCAB CS(=O)(=O)c1ccc(NC(=O)NC[C@H]2CCCO2)cn1 48289772 OHHRFTVYMZHIJP-SNVBAGLBSA-N 299.352 0.786 0 40 CCAB O=C(CNc1ccccc1-n1cncn1)N1CCOCC1 28070658 HHVDJMONVMAZRM-UHFFFAOYSA-N 287.323 0.538 0 40 CCAB Cn1cc(S(=O)(=O)NCC2(N)CCCCC2)cn1 36266641 AJTRSFFLAASLJP-UHFFFAOYSA-N 272.374 0.360 0 40 CCAB COC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)N(C)C)C2 107711257 SZZNMEFQXXLDHG-RYUDHWBXSA-N 292.401 0.310 0 40 CCAB NC(=O)N1CCC[C@H](C(=O)N2CCSCC2)C1 48332270 QPMXRKUAGFDDPL-VIFPVBQESA-N 257.359 0.353 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)N1CCOCC1 46096844 ASLLNMVMGGIIBR-UHFFFAOYSA-N 288.311 0.204 0 40 CCAB COc1ccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)cc1 12876413 QPAAUXKAGXFDSR-SNVBAGLBSA-N 294.307 0.329 0 40 CCAB O=C(OCn1nnc2ccccc2c1=O)C1=COCCO1 2661202 HJAPDIZNRUOVHB-UHFFFAOYSA-N 289.247 0.180 0 40 CCAB CN1CCN(C(=O)[C@H]2CNc3ccccc3O2)CC1 19518701 SENKUVVGRGGATF-CYBMUJFWSA-N 261.325 0.634 0 40 CCAB in-vitro COc1ccccc1-c1ccc(=O)n(CC(N)=O)n1 5396852 GGKKQAXDQOXFEB-UHFFFAOYSA-N 259.265 0.404 0 40 CCAB Cn1cc(CCC(=O)N2CCCC[C@@H]2C(=O)O)cn1 97050020 SRTDKKAGQWIWAJ-LLVKDONJSA-N 265.313 0.818 0 40 CCAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(N)=O)C2=O 6940768 LFYGCWFAEHNSJA-OQPBUACISA-N 267.329 0.609 0 40 CCAB CC1(C)C[C@H](NC[C@@H]2CN3CCN2CC3)C(C)(C)O1 90647255 PRVPBCKBCQEKNS-OLZOCXBDSA-N 267.417 0.922 0 40 CCAB C[C@@H](O)CN1CCN(CC(=O)NCc2ccco2)C[C@H]1C 71864219 QLPLLPJEVCLDEY-CHWSQXEVSA-N 295.383 0.283 0 40 CCAB COc1cc(C)nc(N2CCN(C(=O)CSC)CC2)n1 69869962 QLJDPMUIHMJREA-UHFFFAOYSA-N 296.396 0.805 0 40 CCAB Cc1nccn1CCCC(=O)N1CCN(C[C@H](C)O)CC1 71871392 MRDNJNYLIWDSMY-ZDUSSCGKSA-N 294.399 0.497 0 40 CCAB COC[C@@H](C)S(=O)(=O)N1CCN2CCC[C@@H]2C1 72287559 DWAIMTBVHSQKLF-GHMZBOCLSA-N 262.375 0.131 0 40 CCAB Cc1ccc(OCC(=O)N2CCOC[C@H]2C(=O)O)c(C)c1 88375938 JTTXVPXYAOZLSA-LBPRGKRZSA-N 293.319 0.994 0 40 CCAB O=C(CN1CCSC1=O)NC[C@H]1CCN(C2CC2)C1 89598181 IGJJRSPVFQPSPH-SNVBAGLBSA-N 283.397 0.756 0 40 CCAB COC[C@@]1(C)NC(=O)N(Cc2nc(C(C)C)no2)C1=O 75582845 ZYOFFHOOSZMBSH-GFCCVEGCSA-N 282.300 0.650 0 40 CCAB CC(C)c1nnc2ccc(N3CCC(C(N)=O)CC3)nn12 32093764 FHDQYJWRVMRKDK-UHFFFAOYSA-N 288.355 0.949 0 40 CCAB CCOC(=O)N1N=C(N)[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 35269888 QPGYUAXVMWLYLW-IUCAKERBSA-N 298.343 0.966 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1CC[C@H]2CNC[C@H]21 36265729 QZFVPFRCJWQPCR-JOYOIKCWSA-N 270.329 0.808 0 40 CCAB CO[C@H](C)C(=O)NS(=O)(=O)c1nc(C)c(C)s1 408500239 PMUSZIINMWZIFA-ZCFIWIBFSA-N 278.355 0.600 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(c3nc4ccccc4o3)C2)N1 605697689 UFOMLURTWABZOA-ZDUSSCGKSA-N 272.264 0.616 0 40 CCAB O=C(NC[C@@H](O)C1CCCCC1)C(=O)Nc1ccon1 70636775 BVSRPCNPAWQYAG-SNVBAGLBSA-N 281.312 0.671 0 40 CCAB Nc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 217413317 PHFHCZHBULNOSV-ZJUUUORDSA-N 283.378 0.129 0 40 CCAB CN1CCN(S(=O)(=O)N(C)C)C[C@@H]1c1ccccc1 74563494 NETBFVDUJWWESV-CYBMUJFWSA-N 283.397 0.782 0 40 CCAB Cc1nnnn1-c1ccccc1C(=O)N1CCOCC1 72405670 JOXDTOUVBGYXNE-UHFFFAOYSA-N 273.296 0.443 0 40 CCAB O[C@H]1COC[C@@H]1N1CCN(c2ccccc2F)CC1 340277541 IZGBSUYNLKWZHT-KBPBESRZSA-N 266.316 0.707 0 40 CCAB Cc1ccn2c(O)c(C(=O)NC3CC3)c(=O)nc2c1 226822124 POIBLRPSRGWTNV-UHFFFAOYSA-N 259.265 0.601 0 40 CCAB COc1ccccc1CC(=O)N1CC(n2ccnn2)C1 225693698 CQGRUFUDYGZAAC-UHFFFAOYSA-N 272.308 0.913 0 40 CCAB O=C(COCC1CC1)N1CCOC[C@@H]1c1ncon1 329246750 RHNXYAOHKFCBCE-SNVBAGLBSA-N 267.285 0.396 0 40 CCAB CC(=O)NCC(=O)N(CCc1ccccc1)[C@@H]1CCOC1 84209710 SFAGKBTTZASVJE-OAHLLOKOSA-N 290.363 0.983 0 40 CCAB c1csc(CNC[C@@H]2Cn3nncc3CO2)n1 96199121 KZGJHGMONYSVOG-SECBINFHSA-N 251.315 0.423 0 40 CCAB CCOCC(=O)N1CC[C@@]2(CCN2c2ncccn2)C1 96076144 JJJLZIWTIZZWRD-CQSZACIVSA-N 276.340 0.694 0 40 CCAB O=C(CCc1nc(-c2ccncc2)no1)Nc1nc[nH]n1 96117727 XOXSEZGWHNQNSI-UHFFFAOYSA-N 285.267 0.821 0 40 CCAB CC(C)OCCS(=O)(=O)NCC1(N)CCCCC1 93666800 JEIUUYBPRTYFQZ-UHFFFAOYSA-N 278.418 0.992 0 40 CCAB O=S(=O)(Cc1ccon1)NC[C@H](O)Cc1ccccc1 96483471 QNHPPPIRSXLWRN-CYBMUJFWSA-N 296.348 0.698 0 40 CCAB CS(=O)(=O)N[C@@H]1CCN(C(N)=O)[C@H]1Cc1ccccc1 96200829 NMKHFLMOTAITSJ-NEPJUHHUSA-N 297.380 0.300 0 40 CCAB C[C@]1(c2ncc(CNS(C)(=O)=O)cn2)CCCCO1 257280927 OMZGDIOYXCOPNY-GFCCVEGCSA-N 285.369 0.942 0 40 CCAB CNC(=O)C(=O)NCc1ccc(OC(C)C)cc1 298116206 RUMHCJTUZAQFQH-UHFFFAOYSA-N 250.298 0.836 0 40 CCAB C[C@@H]1CC[C@H](C(=O)O)N1S(=O)(=O)Cc1ccon1 650232523 BMXSFOAGURWONY-VXNVDRBHSA-N 274.298 0.442 0 40 CCAB O=C(O)CNS(=O)(=O)c1cccc2c1OCCCO2 650229579 DDCXYBFCGHMQQR-UHFFFAOYSA-N 287.293 0.211 0 40 CCAB CN1C[C@]2(COCCN(c3cnccn3)C2)CC1=O 585104500 OMTJOIHZFQSAJA-CYBMUJFWSA-N 262.313 0.162 0 40 CCAB C[C@@H](COP(=O)(O)O)Cn1cnc2c(N)ncnc21 71606189 DLWLWQNVRPBLRY-ZCFIWIBFSA-N 287.216 0.154 0 40 CCAB CS(=O)(=O)NC1CCN(C(=O)c2ccco2)CC1 44893898 HHVAVHNWUNHOIM-UHFFFAOYSA-N 272.326 0.433 0 40 CCAB O=C(COc1ccc(Cl)cc1)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468858 RJRQGUGPYMOEMO-XHVZSJERSA-N 299.754 0.967 0 40 CCAB O=C(NCC[C@@H](O)c1ccccc1)C(=O)Nc1ccon1 85436506 DCFRGZUTJPKBKH-LLVKDONJSA-N 289.291 0.853 0 40 CCAB O[C@@H](CN1CCC[C@@H]1Cn1cncn1)Cn1cccn1 69874685 PDENYHMBCKVVTO-OLZOCXBDSA-N 276.344 0.000 0 40 CCAB CC(=O)c1cn(Cc2cnoc2C)c(=O)n(C)c1=O 96010439 LOAJAEUFPDARLM-UHFFFAOYSA-N 263.253 0.094 0 40 CCAB Cc1cnc(NC(=O)[C@H]2CCS(=O)(=O)C2)s1 14671208 KVAWVANYQSTWEU-ZETCQYMHSA-N 260.340 0.825 0 40 CCAB CN(C)C(=O)[C@@H]1CCC(=C2C(=O)OC(C)(C)OC2=O)N1C 5722573 SKZPUBHMDAOEGT-VIFPVBQESA-N 296.323 0.259 0 40 CCAB Cn1c(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)cc(=O)n(C)c1=O 5059090 WCWJCTRLOWHBFF-AEJSXWLSSA-N 277.324 0.459 0 40 CCAB Cc1nc2n(n1)[C@@H](C(=O)NCc1ccco1)CC(=O)N2 17007390 NGWKWPRRGAMECL-SECBINFHSA-N 275.268 0.379 0 40 CCAB O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCCC1 424196 OQMFETQILJHQDM-UHFFFAOYSA-N 287.319 0.702 0 40 CCAB CCOC(=O)C1=C(CN2CCCC2)NC(=O)NC1 25785035 WBGKDLKWJXMCDJ-UHFFFAOYSA-N 253.302 0.212 0 40 CCAB CCCN([C@@H]1CCNC1)S(=O)(=O)c1cn(C)c(C)n1 50252984 FFRGIHPCPYKTKG-LLVKDONJSA-N 286.401 0.491 0 40 CCAB CCOc1nc(N(C)C)nc(-n2nnc(C(C)=O)c2C)n1 56329 QWDKENMESWLNNE-UHFFFAOYSA-N 291.315 0.428 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1 617649 XFUYRYWECQBWRT-GHMZBOCLSA-N 255.314 0.967 0 40 CCAB COCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 40543060 JFUORAWBSTYBIB-UHFFFAOYSA-N 286.719 0.124 0 40 CCAB C[C@@H]1CN(C(=O)c2sccc2-n2cnnn2)C[C@@H](C)O1 40523182 DBPNGPIYZHPZDI-RKDXNWHRSA-N 293.352 0.973 0 40 CCAB Cc1nn(CC(C)C)c(C)c1CC(=O)NS(C)(=O)=O 40543830 JKBBZNSFGXSMHD-UHFFFAOYSA-N 287.385 0.774 0 40 CCAB CNC(=O)c1nc2ccccc2c(=O)n1CCOC 32124293 UONUGZHBMJURRO-UHFFFAOYSA-N 261.281 0.403 0 40 CCAB biogenic NS(=O)(=O)Nc1cccc(CNC(=O)C2CC2)c1 32754037 OOUKLVIJANUYLW-UHFFFAOYSA-N 269.326 0.328 0 40 CCAB CN(C)C(=O)c1ccc(CCNS(C)(=O)=O)s1 21768834 ZLMNGRUDTNUZKO-UHFFFAOYSA-N 276.383 0.542 0 40 CCAB CNC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)O)cc1 42397815 UMXIYHZLDFJLGB-NSHDSACASA-N 276.292 0.735 0 40 CCAB O=C1CN(C(=O)CCCOc2ccccc2)CCN1 23419364 XPLSUKUBJORQCR-UHFFFAOYSA-N 262.309 0.804 0 40 CCAB CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1 34429613 KHQMRIBGVBXDMI-UHFFFAOYSA-N 269.278 0.768 0 40 CCAB in-vitro O=C(O)[C@@H]1[C@@H](C(=O)N[C@@H]2CCSC2=O)[C@H]2C=C[C@H]1C2 101218056 DFOHOUOHNYPTFV-CIQUZCHMSA-N 281.333 0.658 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)CC)CC1 71881967 KQEMERHMXANZJW-OLZOCXBDSA-N 272.389 0.574 0 40 CCAB Cn1cc(C(=O)N2CCN(c3cnccn3)CC2)ccc1=O 48278118 BLGAZUXXCVPGNL-UHFFFAOYSA-N 299.334 0.138 0 40 CCAB CCOC(=O)c1nc2[nH]c3c(c(=O)n2n1)CCCC3 100069594 OIABAYOKOLMPOD-UHFFFAOYSA-N 262.269 0.473 0 40 CCAB CN(CC(N)=O)C(=O)[C@H]1COc2ccc(Cl)cc2C1 44941628 JPWPUDCJTNUWAU-SECBINFHSA-N 282.727 0.835 0 40 CCAB O=C1NCC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12 2114513 NPVXGSMQZSCDQO-LBPRGKRZSA-N 255.277 0.551 0 40 CCAB biogenic O=C(O)COc1ccc(CNCCOCCO)cc1 10436410 VVFATJXEQQTIBS-UHFFFAOYSA-N 269.297 0.249 0 40 CCAB O=C(NCCN1CCCCC1)[C@@H]1CCS(=O)(=O)C1 36391923 VMOXQENCTHFILY-LLVKDONJSA-N 274.386 0.023 0 40 CCAB CNCCCNC(=O)C(=O)Nc1cccc2[nH]ccc12 36366077 MRJTVTNGOFXQRP-UHFFFAOYSA-N 274.324 0.832 0 40 CCAB C[C@H](CS(=O)(=O)NCc1ccccc1)C(=O)O 19983423 NPOYKUBNXCBBJU-SECBINFHSA-N 257.311 0.827 0 40 CCAB C[C@H](NC(=O)c1ccccc1-n1cnnn1)[C@@H]1CCCO1 48333825 YDBURGJXZMAVGI-GWCFXTLKSA-N 287.323 0.960 0 40 CCAB O=C1CN(C[C@H](O)c2ccccc2Cl)CCN1 46037742 AIKKZNFUNKIKGO-NSHDSACASA-N 254.717 0.805 0 40 CCAB C[C@H](O)CNS(=O)(=O)c1c(Cl)nc2ccccn12 38105315 WXMHTWIFJNDNST-ZETCQYMHSA-N 289.744 0.647 0 40 CCAB COCc1cc(NC(=O)N[C@]2(C)CCOC2)ncn1 93319722 MRBAFYJKKFNNAH-GFCCVEGCSA-N 266.301 0.924 0 40 CCAB NC(=O)[C@H]1COCCN1c1nc(C2CC2)ns1 96009776 BKCKRXIPGVKCKT-SSDOTTSWSA-N 254.315 0.106 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H]2CNCC[C@@H]2C)cc1 71413117 PBYYQMZFYOTTCN-GWCFXTLKSA-N 284.381 0.972 0 40 CCAB O=C(c1scc2c1OCCO2)N1CC[C@@H](O)C1 19720572 AIRUDQNACDCFGQ-SSDOTTSWSA-N 255.295 0.726 0 40 CCAB CC(C)(C(=O)O)S(=O)(=O)NCc1ccccc1 62702123 KOUNSDWJBDNFJR-UHFFFAOYSA-N 257.311 0.969 0 40 CCAB CC(C)c1nc(S(=O)(=O)N(CCO)C2CC2)c[nH]1 95432932 UAGCFBOPDHEZPM-UHFFFAOYSA-N 273.358 0.679 0 40 CCAB C[C@@H](c1ccccc1)[C@H](CO)NS(=O)(=O)N(C)C 95972877 QDCGPGAPRSEJAJ-JQWIXIFHSA-N 272.370 0.547 0 40 CCAB CCN1CCC[C@@H](NC(=O)c2ccc(C)[nH]c2=O)C1 75121920 WEZLXTIJUUGJQO-LLVKDONJSA-N 263.341 0.897 0 40 CCAB CC1(C)NCCCNCCNCCCNC1(C)C 68606640 LCNPSFXOCHGISA-UHFFFAOYSA-N 256.438 0.696 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1n[nH]c(=O)n1C 43940780 FDPVGGXJKRGADA-IUCAKERBSA-N 284.385 0.895 0 40 CCAB Cc1cnc(C[C@@H]2COCCN(S(C)(=O)=O)C2)cn1 72381015 URKYFCHGVAHPMU-NSHDSACASA-N 285.369 0.236 0 40 CCAB Cn1cc(NS(=O)(=O)C[C@@H]2CCCCO2)cn1 76936013 VGYHSONDMPHXOY-JTQLQIEISA-N 259.331 0.731 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@H](CNC(=O)CN)C1 79390199 JRQHPDRCYQOWHM-SNVBAGLBSA-N 271.361 0.708 0 40 CCAB CC(=O)N1CCN(CC(N)=O)[C@@H](c2ccccc2)C1 72366596 XVCJTRXHZJQFAZ-CYBMUJFWSA-N 261.325 0.377 0 40 CCAB C[C@@H]1CCC[C@@H](N2CN=C(NS(C)(=O)=O)NC2)[C@@H]1C 40387222 OZPLGMFKXGJMJB-GMTAPVOTSA-N 288.417 0.537 0 40 CCAB COc1nn(C)cc1C(=O)NC[C@@H](O)c1ccc(C)o1 49521999 AWODVAJGDDAHBS-SNVBAGLBSA-N 279.296 0.794 0 40 CCAB CN(CC(=O)N1CCCC1)c1ncnc2c1cnn2C 12486694 XVLCWMPIWWAMCN-UHFFFAOYSA-N 274.328 0.422 0 40 CCAB CN1CC2(C1)CN(Cc1cccnc1)C[C@@H]1C[C@@H](O)CN12 514290129 UCYZRIQLTCZNJX-LSDHHAIUSA-N 288.395 0.017 0 40 CCAB biogenic,in-vitro c1cncc(NC[C@H]2CO[C@@]3(CNCCOC3)C2)c1 96240437 MFWQEITVVREOIW-GXTWGEPZSA-N 263.341 0.889 0 40 CCAB NC[C@H]1CCCCN1C(=O)c1n[nH]c(=O)c2ccccc12 237958123 WQPMUJWTVULPTP-SNVBAGLBSA-N 286.335 0.877 0 40 CCAB CN(C[C@H]1CCOC1)S(=O)(=O)c1cccnc1 96454054 URAQLBXWWWSJGH-SNVBAGLBSA-N 256.327 0.739 0 40 CCAB Cn1nc(C(=O)Nc2cnn([C@@H]3CCOC3)c2)ccc1=O 96123006 DOCWKWBVRICOOS-SNVBAGLBSA-N 289.295 0.191 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)CN2CCC(C)CC2)CCO1 257296844 REOZDZAMASYNKO-HNNXBMFYSA-N 297.399 0.082 0 40 CCAB COc1ccc(N/C=c2\sc3ncnn3c2=O)cc1 256055875 XHUIDWOGZOOORH-POHAHGRESA-N 274.305 0.729 0 40 CCAB CN(C)Cc1cnc([C@H]2CN(c3ncccn3)CCO2)[nH]1 257215199 CPCXBJPLOUTUID-GFCCVEGCSA-N 288.355 0.839 0 40 CCAB COCCNC(=O)NCc1cc(-c2cnccn2)nn1C 390826566 NIIGEPZQZYDDDB-UHFFFAOYSA-N 290.327 0.323 0 40 CCAB O=C(CCC1CCCCC1)N[C@@H]1COC[C@@H](O)[C@H]1O 585286386 XGSZHLBCJWIWDJ-BZPMIXESSA-N 271.357 0.584 0 40 CCAB OC[C@@H]1CN(CC2CC2)C2(C1)CN(c1ncc(F)cn1)C2 585093805 GTKBMRGZJMZKLD-LBPRGKRZSA-N 292.358 0.899 0 40 CCAB Cc1nn(C)cc1CN(C)C(=O)CCCC(=O)O 16989319 FIFVWOQLKJSHKH-UHFFFAOYSA-N 253.302 0.942 0 40 CCAB CCN(CC)CCOC1CCN(S(C)(=O)=O)CC1 74974500 MBVXQOLUFLOODE-UHFFFAOYSA-N 278.418 0.769 0 40 CCAB O=C(NCCCN1CCOCC1)c1cnn2c1OCCC2 90583765 VPFKDPPRZYZDPX-UHFFFAOYSA-N 294.355 0.118 0 40 CCAB CN(C)C[C@@H]1CSCCCN1C(=O)c1ccc(=O)[nH]c1 90699650 NSJMINBXRWPJRT-GFCCVEGCSA-N 295.408 0.884 0 40 CCAB O=S1(=O)N[C@H]([C@@H]2CCCN2)Nc2ccccc21 13568156 UCXJLOUXZFBMNX-GXSJLCMTSA-N 253.327 0.469 0 40 CCAB COc1ccc(S(=O)(=O)NCCN(C)C)cc1OC 7612686 BQDFCGAGOUBYSD-UHFFFAOYSA-N 288.369 0.544 0 40 CCAB O=S(=O)(c1cccnc1)N1CC(Oc2cccnc2)C1 238866150 LUYFARNHQIMARX-UHFFFAOYSA-N 291.332 0.929 0 40 CCAB Cc1nc(C(=O)N2CCCN(C)CC2)ccc1C(=O)O 35347829 PQZKFJOQRWLRAM-UHFFFAOYSA-N 277.324 0.866 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N[C@](C)(C(=O)O)C1CC1 36980740 VMWPVIFSSNQJBZ-AWEZNQCLSA-N 279.340 0.949 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)N(C)Cc1ccccc1 175673139 NGUWZYUKEWMXQZ-UHFFFAOYSA-N 284.381 0.927 0 40 CCAB COC[C@H](C)CN(C)C(=O)C[C@@H]1CSCCN1 195544118 CKBCHXMILQWKFT-GHMZBOCLSA-N 260.403 0.822 0 40 CCAB O=S(=O)(c1ccccc1F)N1C[C@@H]2C[C@H]1CN2 96058527 CGQMASYZAQFPCN-IUCAKERBSA-N 256.302 0.561 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)c1cccnc1 2055731802 XPTNSDUBIIERHZ-JTQLQIEISA-N 273.292 0.849 0 40 CCAB Cn1cnnc1CN1CC[C@H](C(=O)NC(C)(C)C)C1 2298172456 HICZZKNEFOHURI-JTQLQIEISA-N 265.361 0.552 0 40 CCAB O=C(O)[C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 20255159 OFJSYDVFCQEHRQ-NSHDSACASA-N 290.385 0.904 0 40 CCAB Cc1ccc(CN(C)C(=O)Cn2cccnc2=O)o1 32681419 SGELYBAEPJWTSD-UHFFFAOYSA-N 261.281 0.803 0 40 CCAB O=C(NC[C@H](O)COc1ccccc1)c1ccc[nH]c1=O 41333250 KYOXOPQOZSMOQK-NSHDSACASA-N 288.303 0.545 0 40 CCAB CC(C)(C)Nc1nc(C(=O)O)nc(N2CCOCC2)n1 527457 JYHIPRJWQJAKKM-UHFFFAOYSA-N 281.316 0.617 0 40 CCAB O=C(O)c1ccc(CNC(=O)[C@H]2CCS(=O)(=O)C2)cc1 37452926 LHCXKIJPLCAAMD-NSHDSACASA-N 297.332 0.436 0 40 CCAB Cn1c(=O)c2c(=O)cc(O)n(-c3ccccc3)c2n(C)c1=O 1075291 CDSZZWLDYJLTRW-UHFFFAOYSA-N 299.286 0.094 0 40 CCAB COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1 3048572 XXFIVUDMIWOBPE-SSDOTTSWSA-N 261.274 0.666 0 40 CCAB O=C1O[C@H](C(=O)NC2=NCCS2)Cc2ccccc21 23124183 DIYSMJNLIZSBJM-JTQLQIEISA-N 276.317 0.987 0 40 CCAB CCOCCCNC(=O)C(=O)NCc1cccnc1 4450756 OJIPWBRHWUAUBQ-UHFFFAOYSA-N 265.313 0.241 0 40 CCAB C[C@@H](NC(=O)c1n[nH]c(=O)[nH]1)c1nc(C(C)(C)C)no1 75380487 LNXJJDSQNAIIFQ-RXMQYKEDSA-N 280.288 0.270 0 40 CCAB CC(=O)NCCNC(=O)c1ccc(-c2ncon2)cc1 107205070 STIXTRPBMGFGMP-UHFFFAOYSA-N 274.280 0.603 0 40 CCAB COc1ccc(NC(=O)N2CCN(C(C)=O)CC2)cn1 48019136 DCOZZSZQZWXMST-UHFFFAOYSA-N 278.312 0.786 0 40 CCAB COc1ccc(CC[C@H](C)NC(=O)[C@H]2CNC(=O)N2)cc1 89895669 PMUNIBQDBMJTHW-GXFFZTMASA-N 291.351 0.814 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]2[C@H]53)[C@]41F 104188444 MCRDYFROONDLDI-FEPVKOKVSA-N 297.289 0.740 0 40 CCAB Cc1ccc(O)c(C(=O)NCCN2CCCS2(=O)=O)c1 58306228 AQNWURARXZXOTP-UHFFFAOYSA-N 298.364 0.466 0 40 CCAB Cc1ccc(C)c(NC(=O)CN2CCNC(=O)C2)c1 3540135 OPIPSFWMTWATIN-UHFFFAOYSA-N 261.325 0.674 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@@H](C)SC)CC2)n1 49350399 AUSKUGAMVORJAW-SNVBAGLBSA-N 296.396 0.885 0 40 CCAB Cc1cc(C(=O)Nc2ccc(C(N)=O)nc2)n(C)n1 95441821 ZLQXFRHTNRIXBA-UHFFFAOYSA-N 259.269 0.475 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)N1CCC(C(N)=O)CC1 5306128 UUIDVPHPXZDYTO-NSHDSACASA-N 299.371 0.481 0 40 CCAB COCC(=O)OCC(=O)NCCc1ccc(OC)cc1 6638782 VSMQTPPKHWDIRZ-UHFFFAOYSA-N 281.308 0.544 0 40 CCAB O=C(COc1ccc2c(c1)NC(=O)CC2)Nc1nc[nH]n1 96230814 VERXNLYQYVDHGM-UHFFFAOYSA-N 287.279 0.707 0 40 CCAB CC(=O)c1cccc(OC[C@@H](O)CN(C)CCO)c1 68048421 LXNNBBSFDGDZCR-ZDUSSCGKSA-N 267.325 0.553 0 40 CCAB CN(C)CCN(C)S(=O)(=O)CC1CCOCC1 81061188 KZKHEOVQOAFZGI-UHFFFAOYSA-N 264.391 0.236 0 40 CCAB Cc1cccc(C)c1CS(=O)(=O)C[C@@H](O)CO 96452948 AWELIICSLSESKO-NSHDSACASA-N 258.339 0.571 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3O2)CCO1 91292864 MRLDDSHZGOSACD-DGCLKSJQSA-N 291.303 0.692 0 40 CCAB COc1ccc(S(=O)(=O)N2CCOCC2)c(OC)c1 17009782 MKLWKBBEPYZOTF-UHFFFAOYSA-N 287.337 0.725 0 40 CCAB CC(=O)N1CCC(C(=O)N[C@H]2CCc3nccn3C2)CC1 75572952 IKPIRYZZCKAYFT-ZDUSSCGKSA-N 290.367 0.573 0 40 CCAB CNC(=O)[C@@H](NCc1ccn(C)c(=O)c1)c1ccccc1 95955456 MHMXYYDOYAHRHW-HNNXBMFYSA-N 285.347 0.962 0 40 CCAB CCN1CCN(C(=O)Cn2nnc3ccccc32)CC1 32501844 ILJZWPDHWSQBKN-UHFFFAOYSA-N 273.340 0.595 0 40 CCAB C[C@H](NC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1)C1CC1 43842763 GMKFXDWEJHTWHH-GXSJLCMTSA-N 289.401 0.508 0 40 CCAB COC[C@](C)(O)CNC(=O)c1ccc2c(c1)OCO2 70643856 YQSPURVXXKSRGS-CYBMUJFWSA-N 267.281 0.543 0 40 CCAB Cn1c(=O)n(C)c2cc(/C=C3\CC(=O)NC3=O)ccc21 71284364 HLMIPKUUAGCKTQ-WEVVVXLNSA-N 271.276 0.307 0 40 CCAB COc1cccc(N2C(=O)[C@H](OC)[C@@H]2C(=O)O)c1 218276101 OVGWZZSXCBBSCH-NXEZZACHSA-N 251.238 0.510 0 40 CCAB C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(Cl)ncnc21 38602735 YNVCLSAXHSBSTK-GAJNKVMBSA-N 299.714 0.086 0 40 CCAB COCCCNC(=O)C1CN(C(=O)c2cc(C)on2)C1 70810656 NCHZCUAUTOHVKY-UHFFFAOYSA-N 281.312 0.208 0 40 CCAB Cc1cc(=O)[nH]c(S[C@H]2CCS(=O)(=O)C2)n1 217341568 RQPIYPXGJKEWOZ-ZETCQYMHSA-N 260.340 0.358 0 40 CCAB CCc1nnc(NC(=O)N[C@H]2CCS(=O)(=O)C2)s1 48473783 PHZVLBLXZUUUSY-LURJTMIESA-N 290.370 0.409 0 40 CCAB COCCCNC(=O)c1cc(NC(=O)C2CC2)n(C)n1 46089147 FOPPMYPTGMMCTB-UHFFFAOYSA-N 280.328 0.535 0 40 CCAB CCn1cc(C(=O)NC[C@H]2CCCO2)c2n[nH]c(=O)c-2c1 44213496 RTQVAQJKOMWTNI-SECBINFHSA-N 290.323 0.605 0 40 CCAB Cn1nc2c(cc1=O)C[C@H](NC(=O)c1ccc[nH]1)CC2 238867372 MBWYIVOUXDONOU-SNVBAGLBSA-N 272.308 0.396 0 40 CCAB CS(=O)(=O)N1CC[C@@]2(CCCN(c3ncccn3)C2)C1 96158286 GBPAVNCJXIKEHE-CYBMUJFWSA-N 296.396 0.729 0 40 CCAB Cc1c(C(=O)N2CCNC[C@@H]2c2ccccc2)nnn1C 333246107 FTSGAKSPYSYKSY-CYBMUJFWSA-N 285.351 0.910 0 40 CCAB CCS(=O)(=O)NCc1cnc(C)nc1[C@@H]1CCCN1C 257216697 CVSOZTQUQXOEBA-LBPRGKRZSA-N 298.412 0.991 0 40 CCAB C[C@@H]1CN(c2ccc(CNC(=O)NCCO)cn2)CCO1 42874063 RYJVIDXCPIGXLY-LLVKDONJSA-N 294.355 0.098 0 40 CCAB Nc1cccc([C@H]2CN(Cc3cc[nH]n3)CCO2)n1 257205276 AYIOSGHLCMQHOV-GFCCVEGCSA-N 259.313 0.960 0 40 CCAB C[C@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@H]1COCCO1 262917429 KDIVHCFXEXANHI-DGCLKSJQSA-N 293.319 0.904 0 40 CCAB CC(C)C(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 575402533 BPTRLNXAQBUQNS-LBPRGKRZSA-N 276.340 0.701 0 40 CCAB CS(=O)(=O)NC[C@@H]1CN(C2CCCC2)Cc2ccnn21 585111779 HCQCLOLFQJDAGT-CYBMUJFWSA-N 298.412 0.732 0 40 CCAB CC(C)NC(=O)[C@H](C)N1CCN(c2ncccn2)CC1 16390822 CWUCHQRRTFHLJR-LBPRGKRZSA-N 277.372 0.512 0 40 CCAB CCN(CC)C(=O)N1CCN(Cc2nc(C)no2)CC1 44917895 QNKFWGOKJKXDGE-UHFFFAOYSA-N 281.360 0.957 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)N1CCC[C@H](O)C1 575608536 OFDPTQBTXMAIAT-NSHDSACASA-N 277.324 0.104 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2nc(C3CC3)ns2)CCO1 1889073529 QGNAHFXPVKSDGY-JTQLQIEISA-N 294.380 0.899 0 40 CCAB O=C([C@H]1CCCN1c1ncccn1)N1CCC[C@@H](O)C1 106824198 XBUXMTMTBPLLER-VXGBXAGGSA-N 276.340 0.429 0 40 CCAB COC(=O)CCCC(=O)N1CC(Nc2ncccn2)C1 238828999 FLLFOJPJYZDQMK-UHFFFAOYSA-N 278.312 0.443 0 40 CCAB CC(C)(C(=O)N[C@@H]1CCC(=O)NC1=O)c1ccccc1 82261675 IKYZEUFVTBVYNO-LLVKDONJSA-N 274.320 0.886 0 40 CCAB O=C(C1=NO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]12)N1CCCC1 1565548920 MIJMEIRTFBQQPG-VHSXEESVSA-N 295.314 0.324 0 40 CCAB OCC(CO)(CO)CSc1nc2ccccc2[nH]1 6188402 ZJVOQYLSIZSGQI-UHFFFAOYSA-N 268.338 0.618 0 40 CCAB COCC(=O)N1CC[C@@]2(C[C@H](Oc3cccnc3)CO2)C1 2055845218 JFJWNXAGNKBSMI-DZGCQCFKSA-N 292.335 0.867 0 40 CCAB CN1N=C(C(=O)NC[C@H]2CCN(C3CC3)C2)CCC1=O 40522681 LXSDSKUYKWLJOY-SNVBAGLBSA-N 278.356 0.195 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H]2CCCCNC2=O)cc1 40527182 NXHRLYMNQCRCCN-LBPRGKRZSA-N 298.364 0.642 0 40 CCAB OCCN1CCN(C[C@@H](O)c2ccccc2)CC1 22037997 XTXFFQPDGVOZSO-CQSZACIVSA-N 250.342 0.330 0 40 CCAB O=S(=O)(c1cccc2cccnc12)N(CCO)CCO 616732 LYOIMABMEITIDK-UHFFFAOYSA-N 296.348 0.210 0 40 CCAB CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(CO)C1=O 1687642 VBBSHWTZVZMKHA-WDEREUQCSA-N 256.346 0.724 0 40 CCAB CNC(=O)c1cc(S(=O)(=O)N(C)C)c(C)s1 6679478 GKWZJYWWXRLZAE-UHFFFAOYSA-N 262.356 0.666 0 40 CCAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC(C(N)=O)CC1 23979648 HORAZMHGCXGZQD-SNAWJCMRSA-N 290.367 0.774 0 40 CCAB C[C@H]1CN(CCNC(=O)[C@H]2CCCO2)C[C@@H](C)O1 105885104 NNYGXLLMODKWFG-GRYCIOLGSA-N 256.346 0.391 0 40 CCAB Cc1cc(=O)n(CC(=O)NC(C)C)c(C)c1C(=O)O 43673498 MTUORDBBNIZVJA-UHFFFAOYSA-N 266.297 0.688 0 40 CCAB in-vitro Cc1noc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 42595418 LSCAPCUGDHVCSM-GFCCVEGCSA-N 294.355 0.449 0 40 CCAB CC(C)CNC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 103066630 CVWGROKVWOZOST-QWRGUYRKSA-N 266.341 0.934 0 40 CCAB C[C@@H](C(=O)Nc1ccc(N(C)C)nc1)S(C)(=O)=O 44936781 STECVZDFFOAJTP-QMMMGPOBSA-N 271.342 0.519 0 40 CCAB COCCn1nc(C(=O)N[C@H](C)[C@@H]2CCCO2)ccc1=O 27881933 PFZCSTWTJIIPRC-PWSUYJOCSA-N 295.339 0.187 0 40 CCAB COc1c(CNC[C@H]2CCS(=O)(=O)C2)c(C)nn1C 58421661 KVLSYMAIKNOUAU-SNVBAGLBSA-N 287.385 0.261 0 40 CCAB CCC1(C)CCN(S(=O)(=O)N2CCNCC2)CC1 62954613 OXSDWMLZUVJGKV-UHFFFAOYSA-N 275.418 0.649 0 40 CCAB Cc1ccccc1CCNC(=O)NCCS(C)(=O)=O 49517971 CCEKREPSRKBIEP-UHFFFAOYSA-N 284.381 0.881 0 40 CCAB CCN(CC)CCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 4294703 KMCWJCUNYIWRDS-OHTBPHCPSA-N 294.351 0.195 0 40 CCAB CN(CC(C)(CO)CO)C(=O)c1ccc(N(C)C)cc1F 96004020 QBAAXRCFVOFCOL-UHFFFAOYSA-N 298.358 0.955 0 40 CCAB COC(=O)[C@@H]1CCN(Cc2cc(C)on2)[C@@H](C(=O)OC)C1 96002355 RKKYFMOJEWXLCL-ZYHUDNBSSA-N 296.323 0.910 0 40 CCAB CS(=O)(=O)N1CCOCc2nc(N3CCCC3)ncc21 306132366 LGLXXKWYTTVBRR-UHFFFAOYSA-N 298.368 0.373 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1c1ncnc2c1cnn2C 14280029 BFURWFYEYQODFL-JTQLQIEISA-N 274.328 0.420 0 40 CCAB COC(=O)CNC(=O)c1cc(S(C)(=O)=O)ccc1C 6560897 XIQLGELPHWBMSS-UHFFFAOYSA-N 285.321 0.301 0 40 CCAB COc1cccc(NC(=O)[C@@H](C)N2CCNC(=O)C2)c1 7843766 LOKXVXNISCJFQE-SNVBAGLBSA-N 277.324 0.454 0 40 CCAB C[C@@H](O)CN1CCN(c2ncnc3c2CCC3)C[C@H]1C 71859501 CSSKSQMQYDESAU-VXGBXAGGSA-N 276.384 0.857 0 40 CCAB O=C(Nn1c(=O)[nH]c2ccsc2c1=O)C1CC1 16973997 CSKUNTSCZYNZRY-UHFFFAOYSA-N 251.267 0.231 0 40 CCAB O=c1onc(-c2ncccn2)n1Cc1ccccn1 69445089 NRBOXSGDKBLMIO-UHFFFAOYSA-N 255.237 0.737 0 40 CCAB Cc1nnc2n1CCN(C(=O)[C@H](C)OCC(C)C)C2 69560859 XSDKGGHQNZQBRP-JTQLQIEISA-N 266.345 0.990 0 40 CCAB CC(C)[C@H]1CN(C)CCN1C(=O)NCc1ncn(C)n1 92376640 FNOVUPFFCVHZLW-LLVKDONJSA-N 280.376 0.297 0 40 CCAB C[C@@H](Oc1ccc(C(N)=O)cc1)C(=O)N1CCOCC1 8735905 RAGRQQKPKZRPOT-SNVBAGLBSA-N 278.308 0.412 0 40 CCAB CNC(=S)N1CCN(c2nccc(C)n2)CC1 8861667 GUSHZEVZGJRTSL-UHFFFAOYSA-N 251.359 0.411 0 40 CCAB CCOc1ccc(OCC(=O)N[C@@H](COC)C(N)=O)cc1 95444156 NXBYTROCAIVSRR-LBPRGKRZSA-N 296.323 0.081 0 40 CCAB Cc1ccc(OC[C@@H](O)Cn2cnc([S@@](C)=O)n2)cc1 95974850 SDXHJLAWDRWCTM-YBTHPKLGSA-N 295.364 0.764 0 40 CCAB C[C@@H](O)CCN[C@H](C)c1cccc(S(N)(=O)=O)c1 85982274 IWWCMKXCZNNCHM-NXEZZACHSA-N 272.370 0.756 0 40 CCAB COC(=O)[C@@H](NCc1nnnn1C1CC1)C(C)(C)C 89621476 INTCIMOJNGODRA-SNVBAGLBSA-N 267.333 0.685 0 40 CCAB COC(=O)[C@@]1(C)CCN(C(=O)CN(C)C(C)C)C1 89869442 XIBCRPOHTXLORH-ZDUSSCGKSA-N 256.346 0.738 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc(N)n2CCc1ccccc1 72226867 MGXWXAALRNUPDD-UHFFFAOYSA-N 285.307 0.248 0 40 CCAB COc1cccc([C@@H]2CC(=O)N=C3NC=NN32)c1OC 38199600 IOKAGMOCPBQXQJ-VIFPVBQESA-N 274.280 0.880 0 40 CCAB COC[C@@](C)(O)CNS(=O)(=O)c1ccccc1OC 70644057 KIFKILONCYFDEY-LBPRGKRZSA-N 289.353 0.371 0 40 CCAB COCCCNC(=O)c1cc(C)nc(N(C)C)n1 72241186 CXAKBLOHZCPYHS-UHFFFAOYSA-N 252.318 0.617 0 40 CCAB CNC(=O)Cc1ccc(N2C(=O)[C@H](C)NC2=S)cc1 32778568 ADDALRRETNMDMA-QMMMGPOBSA-N 277.349 0.585 0 40 CCAB Cc1cc(C)c2c(c1)[C@H](NC(=O)Cn1cnnn1)CCO2 79333627 WIMVXNYRANJKTH-GFCCVEGCSA-N 287.323 0.930 0 40 CCAB COCCn1cc(S(C)(=O)=O)c(Br)n1 218305311 VRRJSPHASGREHE-UHFFFAOYSA-N 283.147 0.696 0 40 CCAB O=C(O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(=O)[nH]c2c1 70460610 LAJDGDYLQAWGPQ-SECBINFHSA-N 290.275 0.567 0 40 CCAB CCN(CC)CCn1c(CO)cnc1S(C)(=O)=O 47219265 HWNLYRIFQPGCML-UHFFFAOYSA-N 275.374 0.121 0 40 CCAB Cc1nc(C)n(CC(=O)N[C@@H](C)C(=O)N2CCCCC2)n1 96475559 AGJUDYQGARCEND-JTQLQIEISA-N 293.371 0.412 0 40 CCAB O=C(NCc1cc(=O)n2c(n1)CNCCC2)N1CCCC1 96068124 IUGFPZQWJKQTRF-UHFFFAOYSA-N 291.355 0.042 0 40 CCAB CC(C)OCc1ncn2c1CN(S(C)(=O)=O)CCC2 96059055 CVHHWVKIHKBSAS-UHFFFAOYSA-N 287.385 0.973 0 40 CCAB Cc1cc(C(=O)NCCC(=O)N2CCCC2)n(C)n1 96192458 ZABWIQRFVURHMS-UHFFFAOYSA-N 264.329 0.471 0 40 CCAB O=C(C1CCNCC1)N1CCN(C2CCC2)CC1 90635886 METALSXUOLMENM-UHFFFAOYSA-N 251.374 0.683 0 40 CCAB Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)c2cccn2C)cn1 96200573 KJUDGJGHLALESN-KBPBESRZSA-N 288.351 0.577 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)CCN2CCCC2=O)[C@H]1O 257306793 SVXOMMOAPLWALR-LALPHHSUSA-N 298.383 0.434 0 40 CCAB CN(C)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cn[nH]c1 257266054 MBJRARQTNQOZCH-SNVBAGLBSA-N 286.357 0.041 0 40 CCAB COCc1nnc(C2CCN([C@@H]3COC[C@H]3O)CC2)o1 257313795 UUEIELZHDFPAID-GHMZBOCLSA-N 283.328 0.155 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257307630 SZOKHOMGUBACDF-UMVBOHGHSA-N 295.383 0.360 0 40 CCAB CNC(=O)[C@]1(CCCc2cnccn2)CCCN1CCO 257306394 SUDXAEYZUZKSLM-HNNXBMFYSA-N 292.383 0.372 0 40 CCAB Cc1cccc(C[C@@]2(CO)CN(CCC(N)=O)CCO2)c1 585275468 FCAKSJCUXVRFNK-INIZCTEOSA-N 292.379 0.476 0 40 CCAB CN(C)C(=O)CC[C@]1(O)CCCN(Cc2nccn2C)C1 585276910 SQMWXDQCZDSLNJ-OAHLLOKOSA-N 294.399 0.615 0 40 CCAB COc1ccc(CCNC(=O)C2CN(C(C)=O)C2)cc1 70809811 IPAMEMDLHDXMAW-UHFFFAOYSA-N 276.336 0.832 0 40 CCAB O=S(=O)(c1cccc(F)c1)N1CCC[C@H](O)C1 35118808 WESBHNZXVPQXHN-JTQLQIEISA-N 259.302 0.971 0 40 CCAB COc1ccc(Cl)cc1C(=O)N[C@H]1CCC(=O)NC1=O 89753971 ILWZBGMCOZXDPB-VIFPVBQESA-N 296.710 0.884 0 40 CCAB O=C(O)[C@H]1CN(S(=O)(=O)c2cn[nH]c2)c2ccccc21 91436459 FOQNVFQZNRVNKH-JTQLQIEISA-N 293.304 0.787 0 40 CCAB O=C(c1cccnc1)N1CCC[C@H](c2nnn[nH]2)C1 95146876 RHGGWJCKYCEIMG-JTQLQIEISA-N 258.285 0.615 0 40 CCAB O=C([C@H]1CCOC1)N1CCN(c2cnsn2)CC1 1889096259 PJZVDWDHGOOWBU-VIFPVBQESA-N 268.342 0.223 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCC[C@]2(C)C(=O)N(C)C)n1 19746762 GSWPQBKQYMPZSV-OAHLLOKOSA-N 292.383 0.969 0 40 CCAB CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccoc1 643586272 RUHGPGKOKDQOFT-UPJWGTAASA-N 283.324 0.500 0 40 CCAB Cn1cc(NC(=O)c2ccc3nnc(C4CC4)n3n2)cn1 1889143325 ALZSKKQWDAQBID-UHFFFAOYSA-N 283.295 0.988 0 40 CCAB COc1ccc(CC(=O)NCC(=O)N(C)C)cc1F 8359483 CECFMISIBCXRTE-UHFFFAOYSA-N 268.288 0.581 0 40 CCAB COCC[C@H]1CO[C@]2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1 1565552081 JIXXAZQXXCNGJL-USRAEIGSSA-N 295.379 0.923 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]21 1565547574 LNFHZSWTDCVDRZ-ZUWCUPBKSA-N 280.368 0.199 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)NCc1ccncc1 575618567 CXEMHUBZHAKUDV-UHFFFAOYSA-N 284.319 0.832 0 40 CCAB O=C(COc1ccccc1)Nc1nc2[nH]cnc2c(=O)[nH]1 22065743 VXZMETBWWUIXNK-UHFFFAOYSA-N 285.263 0.664 0 40 CCAB in-vitro CC(C)n1c(S)nc2c1c(=O)n(C)c(=O)n2C 100573857 BKUYNTXHKFXBOW-UHFFFAOYSA-N 254.315 0.303 0 40 CCAB biogenic CCCn1cc(S(=O)(=O)N(C)Cc2ccnn2C)cn1 20602590 UCEDRRWLYKVEJJ-UHFFFAOYSA-N 297.384 0.847 0 40 CCAB COc1cccc(C[C@H](C(=O)O)n2nnnc2C)c1 32628343 DWCFCECCPNDJCB-LLVKDONJSA-N 262.269 0.859 0 40 CCAB in-vitro CS(=O)(=O)NCCCNC(=O)c1ccccc1F 32769587 MVLWPCIFLUSXCE-UHFFFAOYSA-N 274.317 0.495 0 40 CCAB O=C(CNC(=O)c1ccc(=O)[nH]c1)NCc1ccco1 21960679 YGSDHGUYHLKKIZ-UHFFFAOYSA-N 275.264 0.014 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)O)c(F)c1 37419961 SOMDRYMPGCDKMO-UHFFFAOYSA-N 290.272 0.147 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1=O 37436413 BACHKKMDBQNGMP-SNVBAGLBSA-N 264.281 0.322 0 40 CCAB in-vitro CN1C(=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)C[C@H]2C1=O 1576466 WJVJWKWNMFUIGX-PWSUYJOCSA-N 286.287 0.177 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1 3357207 UCWHCKWYGSPXHA-UHFFFAOYSA-N 268.338 0.831 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)C[C@H]1CCCCO1 95031444 IWCZDIPJRAMZJJ-NXEZZACHSA-N 257.286 0.258 0 40 CCAB C[C@H]1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CCO1 97514883 OGXLYVVXYPVOIS-SDDRHHMPSA-N 292.335 0.185 0 40 CCAB CCOc1ccc(Cl)c(C(=O)N[C@@H](C)C(N)=O)n1 55139114 IHXGLKHNQILOAR-LURJTMIESA-N 271.704 0.737 0 40 CCAB O=C(C[C@@H]1SC(=O)NC1=O)Nc1nccs1 1237867 YFRKZKMMGHLXMI-BYPYZUCNSA-N 257.296 0.823 0 40 CCAB CCc1nn2c(=O)cc(CN3CCOC[C@H]3C)nc2s1 27230841 LHEAAGLKSCOHRV-SECBINFHSA-N 294.380 0.934 0 40 CCAB COC(=O)N1[C@@H]2C=C[C@H]([C@H](C(=O)O)[C@@H]2C(=O)O)[C@H]1C 100284732 QAOKJXBCIUHDPZ-QKCLAQEOSA-N 269.253 0.413 0 40 CCAB CC(=O)NCCCNC(=O)[C@H]1Oc2ccccc2O[C@H]1C 44707267 WUBBMYWVGDPTLD-HZMBPMFUSA-N 292.335 0.857 0 40 CCAB O=C1CN(C(=O)COc2ccc(Cl)cc2)CCN1 10109369 IKXQPHOIHJUUMJ-UHFFFAOYSA-N 268.700 0.677 0 40 CCAB CC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@@H]2C[C@@H]1C[C@@H]2O 101328734 SDTKFYMBKIVOOR-HXFLIBJXSA-N 257.286 0.830 0 40 CCAB NC(=O)CN1CCC(NC(=O)c2cccnc2S)CC1 12790829 NVUHNRGQWMBWJT-UHFFFAOYSA-N 294.380 0.050 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccncc3)C[C@@H]21 108536715 VYSWGAYAMKEQDF-KBPBESRZSA-N 289.335 0.543 0 40 CCAB O=C(O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 3351147 DRUVWNTUHMUGJB-UHFFFAOYSA-N 294.332 0.932 0 40 CCAB Cc1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1 36730213 OYUDICSULHEXFZ-SECBINFHSA-N 254.311 0.307 0 40 CCAB C[C@H](CNC(=O)c1cn(C)cn1)CN1CCOCC1 178244850 PRLKIAFKQORRDJ-LLVKDONJSA-N 266.345 0.118 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1cccs1 4002039 NTCXWOKLKOCUSV-YUMQZZPRSA-N 291.350 0.045 0 40 CCAB CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)C(=O)C2 4284615 ZRMZQKZRZQCGJV-ZIAGYGMSSA-N 282.292 0.811 0 40 CCAB O=C1CCC(C(=O)OCCOc2ccccc2)=NN1 4334067 FOGCYFDRDXLSRB-UHFFFAOYSA-N 262.265 0.875 0 40 CCAB Cn1c(Sc2ccccc2C(=O)O)cc(=O)n(C)c1=O 6219178 FLAZUPHKJFASOR-UHFFFAOYSA-N 292.316 0.933 0 40 CCAB C[C@H]1CCCCN1CCCNC(=O)Cn1cnnn1 65428068 UDFPRAOIBUUTMD-NSHDSACASA-N 266.349 0.054 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)c1n[nH]c2ccccc12 88374577 KBRKIYYMAOJBBG-JTQLQIEISA-N 275.264 0.489 0 40 CCAB CC(C)(CNC(=O)COCCOc1ccccc1)C(N)=O 71793041 KURNJFIWODHIPO-UHFFFAOYSA-N 294.351 0.710 0 40 CCAB CC1(C)NC(=O)N(CC(=O)NC(C2CC2)C2CC2)C1=O 71794569 WMDVCGFJVRONPG-UHFFFAOYSA-N 279.340 0.622 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@H]3[C@@H](N)C[C@H]3C2)cc1 81147681 KGDDKJQUWQMILK-UHTWSYAYSA-N 266.366 0.963 0 40 CCAB C[C@@H](Nc1ncnc2c1cnn2C)C(=O)N1CCOCC1 69452588 KLXOQTGLKXEDNT-SECBINFHSA-N 290.327 0.023 0 40 CCAB COCCN(C)CCNC(=O)Cc1cccs1 69444031 QGPIHHGGLAQHJQ-UHFFFAOYSA-N 256.371 0.985 0 40 CCAB COc1cc(CN[C@H](C)C(=O)O)ccc1OCC(N)=O 62717918 WKDYTAZMEXNNEO-MRVPVSSYSA-N 282.296 0.122 0 40 CCAB Cc1nc(S(=O)(=O)N[C@H]2CCCC[C@H]2CN)cn1C 89108117 IMNSIVCKRCJSNO-QWRGUYRKSA-N 286.401 0.524 0 40 CCAB CN(CC(=O)NC1CC1)Cc1nc2ccccc2[nH]c1=O 97201177 RRTCFUVTKJTWSW-UHFFFAOYSA-N 286.335 0.634 0 40 CCAB NS(=O)(=O)CCN1CC[C@H](c2ccc(F)cc2)C1 89783372 HRSZNYOHNYVSED-NSHDSACASA-N 272.345 0.904 0 40 CCAB COc1cccc(N2C(=O)[C@@H](OC)[C@H]2C(=O)O)c1 218276281 OVGWZZSXCBBSCH-UWVGGRQHSA-N 251.238 0.510 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CCO1 36075938 DCBPVMILCRGCRA-SECBINFHSA-N 296.348 0.591 0 40 CCAB CN1CCN(C(=O)c2ccc(-c3nnnn3C)cc2)CC1 72239334 ASAHPKOJCKOMLN-UHFFFAOYSA-N 286.339 0.265 0 40 CCAB CCC(=O)N([C@H](CC)CO)[C@@H]1CCS(=O)(=O)C1 217345478 FPVYJVRFKOXQPI-NXEZZACHSA-N 263.359 0.183 0 40 CCAB CC(C)NC(=O)OC[C@@](C)(COC(N)=O)C[C@H](C)O 77293450 NDWLQBKONOLZFQ-JOYOIKCWSA-N 276.333 0.994 0 40 CCAB in-vitro Cc1c[nH]nc1[C@H]1CCCN1C(=O)CN1CCOCC1 72364162 UFYGTANJJFFGSY-GFCCVEGCSA-N 278.356 0.714 0 40 CCAB Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1NC=O 217403583 MWYMNHYGTZDFQF-LLVKDONJSA-N 271.342 0.602 0 40 CCAB C[C@@H]1OCC[C@@H]1[S@@](=O)CC(=O)NCc1ccco1 96483975 FQXFYNSKGRWLJH-KYVFDEKUSA-N 271.338 0.822 0 40 CCAB COCCN1C[C@H]2O[C@H](C[C@@H]2C(=O)Nc2cccnc2)C1 96253369 DZAHLOQKXWUVDR-HZSPNIEDSA-N 291.351 0.756 0 40 CCAB COC(=O)N(CC(=O)O)C1=Cc2ccccc2S1(=O)=O 98074333 GTINCUJJWSEFBJ-UHFFFAOYSA-N 297.288 0.925 0 40 CCAB Cc1cccc(NC[C@H]2CCN(CCC(N)=O)C2)n1 97203968 PLOZMDFDWXGRRR-GFCCVEGCSA-N 262.357 0.999 0 40 CCAB Cc1cc(C(=O)N2CCn3cc(CN(C)C)nc3C2)no1 96197163 QHGGCOOEZZXBQX-UHFFFAOYSA-N 289.339 0.897 0 40 CCAB CN1CC[C@H](N2CCn3c(nnc3-c3ccccc3)C2)C1=O 96441779 ZNWVZPWULBVFAH-ZDUSSCGKSA-N 297.362 0.991 0 40 CCAB Cn1cc(S(=O)(=O)N2CCC(CF)CC2)cn1 295563003 UCVMSNNAPHALOZ-UHFFFAOYSA-N 261.322 0.790 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1Cc1nccn1C 248118789 JJCDULBTGPFNBC-GFCCVEGCSA-N 279.388 0.061 0 40 CCAB O=C(O)[C@H]1[C@H](C(=O)Nc2ccc(O)cc2)[C@H]2C=C[C@H]1O2 245240359 PLPBLVNPQQLOAN-DDHJBXDOSA-N 275.260 0.985 0 40 CCAB CC(=O)N1CCN(S(C)(=O)=O)C[C@H]1c1ccccc1 257200411 ADEMSBRTJILFMX-ZDUSSCGKSA-N 282.365 0.851 0 40 CCAB CNC(=O)c1ccccc1-n1cc(CNC(C)=O)cn1 257278507 OCNCHHDQNIRJMC-UHFFFAOYSA-N 272.308 0.868 0 40 CCAB O=C(Cc1cccs1)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257267923 MJLXWGDMHMQPOH-CKYFFXLPSA-N 255.339 0.681 0 40 CCAB CO[C@@H]1CO[C@]2(CCCN(C(=O)c3ccnn3C)C2)C1 585102811 IOWOJJPZGCEKSI-SMDDNHRTSA-N 279.340 0.830 0 40 CCAB COc1ccc(F)cc1CNC[C@@H]1COC[C@@H](O)[C@H]1O 585286552 KUWIPHCTTFBBRE-QKCSRTOESA-N 285.315 0.292 0 40 CCAB O=C(NCCn1cccnc1=O)c1ccccc1F 675008230 KGTJCFKDTAQFFQ-UHFFFAOYSA-N 261.256 0.812 0 40 CCAB C[C@H]1CN(C(=O)c2n[nH]c3ccccc23)CCS1(=O)=O 95960632 XCTPZYOOEXUNRN-VIFPVBQESA-N 293.348 0.822 0 40 CCAB COCC[C@@](C)(O)CNC(=O)c1snnc1C 190550418 TTWRGBPVDJVVKP-SNVBAGLBSA-N 259.331 0.364 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(CCC(F)(F)F)CCO1 1888853143 AYFLYFAQRDZUAH-VIFPVBQESA-N 266.263 0.918 0 40 CCAB Nc1nonc1NC(=O)CSC1=NCCS1 5638893 GLZSGLMYOYWYBC-UHFFFAOYSA-N 259.316 0.426 0 40 CCAB COC(=O)C1CCN(C(=S)NC(=O)C(C)C)CC1 226346208 SMAQTQTUPROOQM-UHFFFAOYSA-N 272.370 0.929 0 40 CCAB CN1C(=O)CN(C2CCN(C(=O)C3CC3)CC2)C1=O 827911195 LNEXSIVSJJPMJK-UHFFFAOYSA-N 265.313 0.281 0 40 CCAB O=C([C@H]1CN(Cc2cocn2)CCO1)N1CCCCC1 1888834233 GTAGBPKQLVUVPJ-CYBMUJFWSA-N 279.340 0.888 0 40 CCAB Cn1cnnc1CN1CCO[C@@H](C(=O)N2CCCCC2)C1 1888834816 YXIUTISWYBNFKG-GFCCVEGCSA-N 293.371 0.028 0 40 CCAB CN1CCC2(CC1)NC(=O)N(CN1CCCC1)C2=O 23584175 UZRYRISAZFYDGZ-UHFFFAOYSA-N 266.345 0.056 0 40 CCAB CC(C)NC(=O)NC(=O)CN1C[C@@H](C)O[C@H](C)C1 21821957 HNOHIGPXHKOVKG-NXEZZACHSA-N 257.334 0.330 0 40 CCAB CC(C)CCNC(=O)NC(=O)CN1C[C@H](C)O[C@@H](C)C1 23991073 JRAUNGLFMDPZKG-RYUDHWBXSA-N 285.388 0.968 0 40 CCAB CCS(=O)(=O)NCCN1CCCc2c(N)cccc21 261709461 DLLYZPWQANWOLJ-UHFFFAOYSA-N 283.397 0.961 0 40 CCAB Cc1nnc(O)c(C(=O)NC[C@H]2CCC[C@@H]2O)c1C 89160056 QDQILUNNFZTMFX-ZJUUUORDSA-N 265.313 0.690 0 40 CCAB C[C@@H](Cc1ccoc1)NS(=O)(=O)c1cn(C)cn1 206696878 XGDVQZRBNOWXSA-VIFPVBQESA-N 269.326 0.923 0 40 CCAB Cn1c(=O)[nH]c2cc(I)cnc21 269145 FWRVUOOGWBABBW-UHFFFAOYSA-N 275.049 0.866 0 40 CCAB CC(=O)NCCCNS(=O)(=O)c1ccc(C)c(F)c1 32417019 NPGGLKOOVZRWLB-UHFFFAOYSA-N 288.344 0.939 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCc3nc(C)cn3C2)[nH]n1 72279179 RAIBKZVZCCCEGH-SNVBAGLBSA-N 259.313 0.968 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)C(=O)NC[C@@H]1CCCO1 4476520 QLPFCVOKIOZXPQ-SDDRHHMPSA-N 268.357 0.977 0 40 CCAB O=C(O)[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1COCCO1 43593810 XYIXPOWNIYTZNW-STQMWFEESA-N 291.303 0.612 0 40 CCAB O=C(C[C@@H]1SC[C@@H](C(=O)O)NC1=O)Nc1ccccc1 9288346 AARHLHKWYZJOQL-UWVGGRQHSA-N 294.332 0.700 0 40 CCAB COCCO[C@H](C)C(=O)N1CCC[C@@H](n2cncn2)C1 72284782 FJCVLSZVMPTNPG-VXGBXAGGSA-N 282.344 0.493 0 40 CCAB CC[C@@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC 10386130 FFIQBUIDOCWWIM-MRVPVSSYSA-N 279.344 0.664 0 40 CCAB C[C@@H](NC(=O)c1ccccc1OCC(N)=O)[C@@H]1CCCO1 27881382 APIVHZTZRKQHQX-PWSUYJOCSA-N 292.335 0.848 0 40 CCAB Cc1nnc2n1C[C@H](NC(=O)CC[C@H]1CCCO1)CC2 97198145 INZXLSWEEGJZJC-VXGBXAGGSA-N 278.356 0.977 0 40 CCAB Cc1cc(C)cc(OCC(=O)NN2CC(=O)NC2=O)c1 29018645 GPCQTGBIRPSQPV-UHFFFAOYSA-N 277.280 0.265 0 40 CCAB Cc1cc(NCC(=O)N(C)C)ccc1-n1cnnn1 36753797 NMEKSRBAFDDGTJ-UHFFFAOYSA-N 260.301 0.471 0 40 CCAB O=C(Cn1nc2ccccn2c1=O)N1CCCCCC1 29462470 XKOUFLUQCCCRDK-UHFFFAOYSA-N 274.324 0.899 0 40 CCAB CCNC(=O)CCN1CCN(c2nccs2)CC1 46503867 UFEUNFFYTFBWDC-UHFFFAOYSA-N 268.386 0.791 0 40 CCAB Cc1nn(C)c(C(=O)Nc2cnn(C)c2C(N)=O)c1Cl 2778596 RJWFDTQXQMPHCZ-UHFFFAOYSA-N 296.718 0.467 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)Nc1cn[nH]c1 12974607 CQARLRDWVJPYEG-UHFFFAOYSA-N 270.252 0.153 0 40 CCAB Nc1nonc1-n1nnc(C(=O)O)c1-c1ccc(F)cc1 4281560 MMQCPDRCXYGALH-UHFFFAOYSA-N 290.214 0.737 0 40 CCAB CN(C[C@@H]1CCCC[C@@H]1O)C(=O)Nc1ncnn1C 97233170 WRLYFCBQLXDISB-UWVGGRQHSA-N 267.333 0.830 0 40 CCAB C[C@]1(C2CC2)NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 5262024 LAWPBFJBTNYSBM-SNVBAGLBSA-N 293.245 0.385 0 40 CCAB Cc1cc(C(=O)NCCN2C[C@H](C)O[C@H](C)C2)n(C)n1 65407784 YFGATHCMPCIYAS-TXEJJXNPSA-N 280.372 0.568 0 40 CCAB O=C(CS(=O)(=O)C[C@@H]1CCCO1)NCc1ccccc1 65401429 BEVDJUZPEVCXJM-ZDUSSCGKSA-N 297.376 0.897 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(CO)oc1C 9365518 MFGOVWBWELBVLD-QMMMGPOBSA-N 298.295 0.471 0 40 CCAB CN(C)C(=O)c1cnn(-c2ccccc2S(C)(=O)=O)c1 95394134 RJXHDPYZHRLJIA-UHFFFAOYSA-N 293.348 0.978 0 40 CCAB CCC1(CC)NC(=O)N(CC(=O)NC2CC2)C1=O 16048090 KHGXBULSCXEIEZ-UHFFFAOYSA-N 253.302 0.376 0 40 CCAB CCn1ccnc1CN1CCN([C@@H]2C[C@H](C)OC2=O)CC1 69489368 GSDCUSHCLSFKLM-QWHCGFSZSA-N 292.383 0.725 0 40 CCAB CN(CC(=O)Nc1ccccc1)CC(=O)N1CCC1 69416389 SQHKKMUDTSGYPZ-UHFFFAOYSA-N 261.325 0.789 0 40 CCAB CCOCCN1CCN(c2ccc3nnnn3n2)C[C@@H]1C 69769875 FEASGEFOLHGHNQ-NSHDSACASA-N 291.359 0.066 0 40 CCAB CN(C)C[C@@H]1CN(c2ncnc3[nH]ccc23)CCO1 69774157 USHHHIDQZBJPEI-SNVBAGLBSA-N 261.329 0.725 0 40 CCAB CN(CC(=O)O)C(=O)c1ccc2c(c1)CCC(=O)N2 82570742 RTEDKVXHGARQMV-UHFFFAOYSA-N 262.265 0.728 0 40 CCAB CCN(CC)C(=O)CSc1n[nH]c(=O)n1C1CC1 18973776 ADEPZPGOSZWPMM-UHFFFAOYSA-N 270.358 0.867 0 40 CCAB CN(CC(=O)NCCc1n[nH]c(-c2ccco2)n1)C1CC1 71910817 NETRTMQRQRSLIB-UHFFFAOYSA-N 289.339 0.818 0 40 CCAB CN(C)c1ccc(C(=O)N2CC(CO)C2)c(F)c1 97097954 JGRVFPYRKSTRNB-UHFFFAOYSA-N 252.289 0.956 0 40 CCAB Cn1ccc(CCNC(=O)c2nccn3ccnc23)n1 95940493 UZCIJJCLYUTHKH-UHFFFAOYSA-N 270.296 0.435 0 40 CCAB Cc1[nH]nc(CCC(=O)N2CCC[C@](O)(CO)CC2)c1C 72126714 YNEHXALNVJDERL-OAHLLOKOSA-N 295.383 0.695 0 40 CCAB COC[C@@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218536553 ZOMIGFUFSAILRV-GRYCIOLGSA-N 273.329 0.680 0 40 CCAB CCN1CCN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)CC1 32901357 JNORFRYNXJQXOH-LLVKDONJSA-N 265.357 0.161 0 40 CCAB COCCNC(=O)CCc1nc(-c2cccnc2)no1 48482542 JKMPVAMRJGYELW-UHFFFAOYSA-N 276.296 0.827 0 40 CCAB CC(C)COC(=S)N[C@H]1CCS(=O)(=O)C1 40166665 YTGQVJHTPHRMJK-QMMMGPOBSA-N 251.373 0.721 0 40 CCAB O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1ccccn1 225804011 LSKTYVVJHSYARS-UHFFFAOYSA-N 297.274 0.750 0 40 CCAB NS(=O)(=O)CCCNC(=O)[C@H]1CCCc2ccccc21 48482029 WWGBFORVTHDSBN-ZDUSSCGKSA-N 296.392 0.901 0 40 CCAB COc1ncc(C2=NO[C@H](C(=O)NC(C)C)C2)cn1 226079053 FRKUZSOTTUHOPM-JTQLQIEISA-N 264.285 0.503 0 40 CCAB CC(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)C(C)C)s1 225234308 IOFJQZBTVVXIFH-LURJTMIESA-N 292.386 0.819 0 40 CCAB O=C(O)c1ccn(-c2nccnc2N2CCSCC2)n1 96517429 JNCPAIQXOLESJZ-UHFFFAOYSA-N 291.336 0.914 0 40 CCAB CCOC(=O)Cc1cnc(C(F)(F)F)[nH]c1=O 199817139 PXNGTCSZFVTRIP-UHFFFAOYSA-N 250.176 0.894 0 40 CCAB CCN1C(=O)NC2(CCC(C(=O)OC)CC2)C1=O 96515977 YQQGZMLMVNDDHM-UHFFFAOYSA-N 254.286 0.660 0 40 CCAB Cn1nccc1C(=O)NCC(=O)Nc1nccs1 96192317 FRWNNHJQESKGBL-UHFFFAOYSA-N 265.298 0.245 0 40 CCAB CC1(C)O[C@@H]2[C@H](O[C@H](CO)[C@@H]3OC(C)(C)O[C@H]32)O1 96077784 POORJMIIHXHXAV-MQIGXGKASA-N 260.286 0.375 0 40 CCAB O=C(c1n[nH]c2c1CN([C@H]1CCOC1)CC2)N1CCCC1 96187392 LTGODAZARTUIQD-NSHDSACASA-N 290.367 0.793 0 40 CCAB CN(C)Cc1nccnc1C1CCN(CC(N)=O)CC1 257315364 VAZVIRPYROSADW-UHFFFAOYSA-N 277.372 0.203 0 40 CCAB Cn1ccnc1CN1CC[C@@]2(CCCO2)[C@@H](O)C1 257231187 GFQQUPKWCHEDMS-AAEUAGOBSA-N 251.330 0.536 0 40 CCAB CC(C)(C)c1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)[nH]n1 257219448 DGVFLXVUDDYDDN-CQSZACIVSA-N 294.355 0.424 0 40 CCAB O=C(N[C@@H]1CCN(c2nccn3cnnc23)C1)c1ccco1 575605937 IDMPLNPAZIARCT-SNVBAGLBSA-N 298.306 0.726 0 40 CCAB CN(C)C/C=C/C(=O)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O 585288939 BWKQINQVFVLLBP-QVNSMQEOSA-N 292.383 0.572 0 40 CCAB O=C1OCCN1[C@@H]1CCN(c2ncncc2F)C1 1775995559 UEFHTPZIGDXXIY-MRVPVSSYSA-N 252.249 0.647 0 40 CCAB Cc1cc(NC(=O)CN2CCSC2=O)n(C)n1 40504932 PVNKVNPFPMATOU-UHFFFAOYSA-N 254.315 0.836 0 40 CCAB Cc1cc2c(cc1C)O[C@H](C(=O)Nc1nnn[nH]1)C2 80353976 FMPLYGGDAYCRNQ-JTQLQIEISA-N 259.269 0.759 0 40 CCAB COc1ccccc1NC(=O)N1C[C@@H](O)C[C@@H]1CO 89481750 XYDAXLGDXLJUMM-ZJUUUORDSA-N 266.297 0.655 0 40 CCAB CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)[C@H](O)[C@@](C)(O)C12CC2 5341485 WDLVHAUYFXIZMX-RFQIPJPRSA-N 266.337 0.508 0 40 CCAB CC(=O)N[C@@H](Cc1cc(F)c(O)c(F)c1)C(=O)O 16696795 LNZJNDLZUUXQJF-VIFPVBQESA-N 259.208 0.802 0 40 CCAB CCn1ncc(N2CCC[C@@H](N)C2)c(Cl)c1=O 159063137 LKCPFPKCXSSHMF-MRVPVSSYSA-N 256.737 0.844 0 40 CCAB CS(=O)(=O)N1C[C@@H]2[C@@H](CCC[C@@]2(O)c2cccnc2)C1 247563951 ZRYJHHLUUUBABR-IACUBPJLSA-N 296.392 0.961 0 40 CCAB O=C(COC(=O)c1ccc2c(c1)OCO2)NC1CC1 6610191 AKUWXYIEMODHBB-UHFFFAOYSA-N 263.249 0.851 0 40 CCAB CN1CC[C@H](N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 1888843671 QROQKZQUCJUZQN-DYEKYZERSA-N 287.363 0.498 0 40 CCAB Cn1cccc1C(=O)CN1C(=O)N[C@@]2(CCSC2)C1=O 23869911 QDTJMZUADDLNKV-CYBMUJFWSA-N 293.348 0.635 0 40 CCAB c1cc2nnnn2nc1NCCCN1CCCCC1 14135089 VWRNPPMTUUCZQB-UHFFFAOYSA-N 261.333 0.807 0 40 CCAB CCCCOC[C@@H](O)CN1CCN(C(=O)OCC)CC1 23118564 BJNKNDWFUQFBPI-ZDUSSCGKSA-N 288.388 0.938 0 40 CCAB Cn1cccc1C(=O)NCc1nc(-c2cc[nH]c(=O)c2)no1 225802237 MQDUJAVHALOWBF-UHFFFAOYSA-N 299.290 0.693 0 40 CCAB COC(=O)Cc1cc(=O)n2nc(C(F)(F)F)nc2[nH]1 100202381 SUJLASSQQNRVOT-UHFFFAOYSA-N 276.174 0.152 0 40 CCAB NC(=O)C1CCN(C(=O)c2cc3ccccc3[nH]c2=O)CC1 40487822 GXZPBGJBOFNCPS-UHFFFAOYSA-N 299.330 0.866 0 40 CCAB O=C1N[C@]2(O)C(=O)c3ccccc3[C@@]2(O)N1c1ccccc1 198019 WSQGLYYNQDZURT-HOTGVXAUSA-N 296.282 0.946 0 40 CCAB O=C(Cn1cc(C(=O)O)ccc1=O)NCc1ccccc1 20475794 IUERQWHAXWLZOQ-UHFFFAOYSA-N 286.287 0.863 0 40 CCAB C[C@H]1CCCN(CCNS(=O)(=O)c2cnn(C)c2)C1 40528141 AWCFXPWWLLCBAQ-NSHDSACASA-N 286.401 0.430 0 40 CCAB Cn1c(=O)c2ncc(-c3ccccc3)nc2n(C)c1=O 339453 CGMXSXCINFWYPM-UHFFFAOYSA-N 268.276 0.694 0 40 CCAB Cn1ncc2c(=O)n(Cc3nnsc3Cl)cnc21 32776233 BFCFZLWLAQOVFY-UHFFFAOYSA-N 282.716 0.683 0 40 CCAB O=S1(=O)CCN([C@H](CO)Cc2ccccc2)CC1 52521511 QEJWKZYPQNPZQU-ZDUSSCGKSA-N 269.366 0.320 0 40 CCAB CC(C)[C@H](NC(=O)[C@@H]1CSC(C)(C)N1C=O)C(=O)O 1583471 RXOMZXGFQGPMJV-IUCAKERBSA-N 288.369 0.522 0 40 CCAB O=C(NCCO)C(=O)Nc1cccc(N2CCCC2)c1 79107122 AMLDHGHDNWKERU-UHFFFAOYSA-N 277.324 0.334 0 40 CCAB CN1C[C@H](C(=O)Nc2cccc(-n3cnnn3)c2)CC1=O 79476546 PZUSNUQOFYNLBN-SECBINFHSA-N 286.295 0.079 0 40 CCAB O=C(O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 3175547 CWAGPBPLOYGROC-JTQLQIEISA-N 265.265 0.663 0 40 CCAB endogenous,in-vitro O=C(CCn1cncn1)NCc1ccc2c(c1)OCO2 23735104 WGUZZPMVQCVOBS-UHFFFAOYSA-N 274.280 0.713 0 40 CCAB CCOc1ncccc1C(=O)OCC(=O)NC1CC1 3214451 IEZJWUFIQFNBGS-UHFFFAOYSA-N 264.281 0.916 0 40 CCAB COc1ccccc1CN(C)C(=O)[C@@H]1CNCCO1 43799644 SRGHTGFFKULAIA-ZDUSSCGKSA-N 264.325 0.642 0 40 CCAB CC(=O)NCc1ccc(C(=O)NC[C@@H](C)O)cc1 35116147 SWQMWQZVZAVLEN-SECBINFHSA-N 250.298 0.433 0 40 CCAB CCOCCNC(=O)Cn1c(=O)cnc2ccccc21 48264962 VMYUQVPASUYTQB-UHFFFAOYSA-N 275.308 0.549 0 40 CCAB CCN1CCN(CCNC(=O)c2cnc(C)cn2)CC1 42590416 BIIVWIUZQGONJL-UHFFFAOYSA-N 277.372 0.152 0 40 CCAB CNC(=O)CN(C)C(=O)c1nn(-c2ccccc2)nc1C 44889187 OCXROVBGJCVPDI-UHFFFAOYSA-N 287.323 0.394 0 40 CCAB NC(=O)C1CCN(c2nn3cnnc3c3ccccc23)CC1 27913288 MMRMISLKJVMYAW-UHFFFAOYSA-N 296.334 0.979 0 40 CCAB CC(C)OCCCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 48355781 LDPBKKRSSLZRHF-RYUDHWBXSA-N 294.417 0.745 0 40 CCAB CC1(C)[C@@H]2CC[C@]1(C(=O)N1CCNCC1)C(=O)C2 103697784 JABAOMYJRWSLEM-QMTHXVAHSA-N 250.342 0.814 0 40 CCAB O=C(CC[C@@H]1CCCO1)NC[C@@H]1CCS(=O)(=O)C1 46198595 GETWFSGPXRLCCO-QWRGUYRKSA-N 275.370 0.497 0 40 CCAB Cc1ccc(C)c(NC(=O)CN2C(=O)CNC2=O)c1 3431126 YSOXNRPNUGIUBL-UHFFFAOYSA-N 261.281 0.794 0 40 CCAB CCc1nnsc1C(=O)N[C@@H](C)C(=O)N(C)C 46828806 ANUJJYXUKAENSS-LURJTMIESA-N 256.331 0.307 0 40 CCAB C[C@@H]1CCCCN1CCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 46860466 UKPMIGCMXAYJQD-CHWSQXEVSA-N 293.411 0.988 0 40 CCAB CC(=O)N1CCCN(C(=O)c2ccc(C)[nH]c2=O)CC1 65473299 XYHSCAAINORDKF-UHFFFAOYSA-N 277.324 0.378 0 40 CCAB COCCCNC(=O)Cc1n[nH]c(=O)c2ccccc12 9314624 URQJJHBZOJAQIL-UHFFFAOYSA-N 275.308 0.618 0 40 CCAB COC(=O)N1CCN(C[C@H](O)C(F)(F)F)CC1 97141592 UYIJTLCAVJXBLU-ZETCQYMHSA-N 256.224 0.294 0 40 CCAB C[C@H]1CCCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 71842070 XKVMHWGPGBFREP-NSHDSACASA-N 265.357 0.706 0 40 CCAB C[C@H](Cn1cccn1)NCC(=O)N(C)Cc1cnn(C)c1 69486235 NPEUHVPGTMDRFS-GFCCVEGCSA-N 290.371 0.253 0 40 CCAB C[C@@H](O)CN1CCN(Cc2nc(-c3ccoc3)no2)CC1 69652359 AXFIMIXTSKPHTL-LLVKDONJSA-N 292.339 0.828 0 40 CCAB CNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 9645776 BKUPCUJEWRGFIL-NSHDSACASA-N 295.364 0.496 0 40 CCAB COC(=O)[C@]1(C)C[C@H](C(=O)O)[C@H](c2cccnc2)N1 8730240 YQZASYRAFUKXSG-KWBADKCTSA-N 264.281 0.749 0 40 CCAB Cc1ccccc1C(=O)NCCNC(=O)c1ccn[nH]1 97236384 ODQDFCBDDRGABU-UHFFFAOYSA-N 272.308 0.878 0 40 CCAB CCOc1ccc(OCC(=O)N[C@H](COC)C(N)=O)cc1 95444157 NXBYTROCAIVSRR-GFCCVEGCSA-N 296.323 0.081 0 40 CCAB Cc1nsc(N2CCN(c3ccc(=O)n(C)n3)CC2)n1 408194280 WWZHPRRFPHVGIG-UHFFFAOYSA-N 292.368 0.267 0 40 CCAB COc1c(I)[nH]ccc1=O 38351737 LGUAOOINPKQOQO-UHFFFAOYSA-N 251.023 0.988 0 40 CCAB CCOC(=O)[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 217976357 FIJBHZUPZXYPKD-CMPLNLGQSA-N 269.322 0.493 0 40 CCAB O=C(Nc1cnc(N2CCOCC2)nc1)c1ccccn1 75161842 NFCCDEAVNQYABN-UHFFFAOYSA-N 285.307 0.961 0 40 CCAB O=C(Nc1ccccn1)NC1(CO)CCOCC1 69658865 FVTJZQKNCKKXBX-UHFFFAOYSA-N 251.286 0.745 0 40 CCAB O=C(NCC[C@@H](O)c1ccco1)C(=O)NC[C@H]1CCCO1 77112550 NRHHKTLPSNZSAP-GHMZBOCLSA-N 296.323 0.115 0 40 CCAB COc1ccc(CCC(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)cc1 85469169 WJYKHZHVDJWFHN-UMVBOHGHSA-N 293.363 0.876 0 40 CCAB O=C(O)Cn1cccc(-c2nc(C3CC3)no2)c1=O 96516542 IEMFKBHWFQUWHF-UHFFFAOYSA-N 261.237 0.860 0 40 CCAB CC(C)(C)c1nn(Cc2nnnn2C2CC2)c(=O)o1 96472131 HNUUTRWIHPVLJF-UHFFFAOYSA-N 264.289 0.504 0 40 CCAB Cn1cnn(CC(=O)N2CCc3ccccc32)c1=O 95442541 BEUAUIADNAQODK-UHFFFAOYSA-N 258.281 0.171 0 40 CCAB N[C@@H]1CCN(c2nccn(Cc3ccc(F)cc3)c2=O)C1 96530613 RQLWIRBEDRTDMB-CYBMUJFWSA-N 288.326 0.968 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(C)cc1 96521974 BOEIQCJTIXXYQZ-NWDGAFQWSA-N 258.339 0.824 0 40 CCAB CN1CCO[C@]2(COCCN(c3ncccn3)C2)C1 96228929 SLKRXNMVKDLXHC-CYBMUJFWSA-N 264.329 0.014 0 40 CCAB CCN1CCn2cc(CNC(=O)c3cnn(C)c3)nc2C1 96197449 IUTFXZYIWGTZHF-UHFFFAOYSA-N 288.355 0.382 0 40 CCAB Nc1cccc([C@@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 257278594 OCWBIFOKLRXYAV-NSHDSACASA-N 273.296 0.601 0 40 CCAB COc1ccccc1[C@H]1CN(C(=O)CN)CCN1C 257284723 PDZGVUYFKCPUTF-GFCCVEGCSA-N 263.341 0.469 0 40 CCAB CN1C(=O)CCC[C@@H]2CN(C(=O)c3cc[nH]n3)CC[C@H]21 257325480 WTBHUXGRMXNDMN-ZYHUDNBSSA-N 276.340 0.883 0 40 CCAB CC(=O)N1CCNC[C@@H]1C(=O)NC1CCCCC1 257325360 WSPZZIKBWOZYFG-GFCCVEGCSA-N 253.346 0.256 0 40 CCAB CNC(=O)C(=O)NCc1ccccc1OC(C)C 298084843 FNKLBBXEOBXXHJ-UHFFFAOYSA-N 250.298 0.836 0 40 CCAB O=C(Cn1cncn1)N1CCC[C@@H]1c1noc(C2CC2)n1 72299463 JUNDLDIEALCGGI-SNVBAGLBSA-N 288.311 0.902 0 40 CCAB O=C(Cn1cc(Br)ccc1=O)Nc1nnc[nH]1 40512471 XLWQWSRWPBWOPV-UHFFFAOYSA-N 298.100 0.368 0 40 CCAB CC[C@@](C)(NCC(=O)N1CCNC(=O)C1)c1nccs1 72684099 UGIGGANYZBTDTN-CYBMUJFWSA-N 296.396 0.316 0 40 CCAB Cc1oncc1C(=O)N1CCCN([C@@H]2CCOC2)CC1 1565521963 KKFAUOUXMUIRDN-GFCCVEGCSA-N 279.340 0.920 0 40 CCAB CC(C)(NCC(=O)N1CCSc2ccccc21)C(N)=O 84139833 VXBWBOFQMNLZAT-UHFFFAOYSA-N 293.392 0.979 0 40 CCAB Cc1nc(NC(=O)c2cccc(-n3cnnn3)c2)n(C)n1 97374225 AKFVESBGIJGAAV-UHFFFAOYSA-N 284.283 0.352 0 40 CCAB FC(F)(F)CN1CCN(c2ccc3nncn3n2)CC1 192773516 PFAFKRZXEVSQHL-UHFFFAOYSA-N 286.261 0.809 0 40 CCAB CCOC(=O)[C@@H](C)N1CCC(n2ccnn2)CC1 89978094 UBBVKQZUDUQJNY-SNVBAGLBSA-N 252.318 0.867 0 40 CCAB CS(=O)(=O)CC1(CN2CCNC(=O)CC2)CCC1 95435324 ZVQDVBVHIIRWKU-UHFFFAOYSA-N 274.386 0.023 0 40 CCAB Cc1cc(C)n2nc(C(=O)NC[C@H]3CCCOC3)nc2n1 19117342 VSIHILHQVMIAMU-LLVKDONJSA-N 289.339 0.898 0 40 CCAB Cc1nonc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 19558902 ZPHIMUDCNMGOAH-UHFFFAOYSA-N 287.279 0.821 0 40 CCAB COC[C@H](C)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 6637433 SGAORDJJSLHKDE-JTQLQIEISA-N 297.355 0.392 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(c3cc(C4CCC4)ncn3)C2)N1 1888844134 MYWVEPZKXXDZIT-AWEZNQCLSA-N 287.323 0.532 0 40 CCAB CC(C)(CO)NC(=O)c1ccc2c(c1)NC(=O)CO2 35608478 IASBMRAJRVTECI-UHFFFAOYSA-N 264.281 0.518 0 40 CCAB Cc1c[nH]nc1[C@H]1CCCN1C(=O)CCC(N)=O 2037597084 QAYJWMZZJPDTAB-SECBINFHSA-N 250.302 0.647 0 40 CCAB N[C@H]1COC[C@H]1Oc1ccc(Br)cn1 585654164 DTOOCFQPKZACAD-JGVFFNPUSA-N 259.103 0.949 0 40 CCAB Cn1c(=O)c2c(O)cc(=O)[nH]c2n(-c2ccccc2)c1=O 8578841 QEBPYBNSHXLFJK-UHFFFAOYSA-N 285.259 0.083 0 40 CCAB CCOC(=O)CNC(=O)c1n[nH]nc1-c1ccc(F)cc1 206652180 AJVGZXHWDAALQS-UHFFFAOYSA-N 292.270 0.904 0 40 CCAB O=C(NCc1n[nH]c(=O)c2ccccc12)c1ccc[nH]c1=O 44059467 XPLXBSUJAQLXSN-UHFFFAOYSA-N 296.286 0.541 0 40 CCAB Cc1noc(CNS(=O)(=O)Cc2ccccc2)n1 44455364 WTIIRPYJCZOCEX-UHFFFAOYSA-N 267.310 0.998 0 40 CCAB O=C(Cn1ncccc1=O)NCc1cncc(C2CC2)c1 575619658 LNISNDMUNNXNRV-UHFFFAOYSA-N 284.319 0.832 0 40 CCAB CN(C(=O)CSc1nnnn1C)C1=CCCC1 32906881 URAVKFGUVJCXJN-UHFFFAOYSA-N 253.331 0.828 0 40 CCAB COc1cc(N)ccc1S(=O)(=O)N1CCOCC1 419308 OBKRXLAXXILPPA-UHFFFAOYSA-N 272.326 0.298 0 40 CCAB Cc1cc(C(=O)NCCN2C[C@H](C)O[C@H](C)C2)on1 40489262 PVKXMSMLWULQPR-PHIMTYICSA-N 267.329 0.822 0 40 CCAB CC(C)C[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@H](C)C1 42006274 KSQZTYAWPHREKW-MNOVXSKESA-N 292.401 0.198 0 40 CCAB OCCN1CN=C(Nc2nc3ccccc3o2)NC1 19320975 NEELBYGMXGGFDM-UHFFFAOYSA-N 261.285 0.408 0 40 CCAB O=C(O)CC[C@H](Nc1ncnc2[nH]cnc12)C(=O)O 1676920 MQCBXFWKGZZBMI-YFKPBYRVSA-N 265.229 0.083 0 40 CCAB CC1(C)O[C@H]2O[C@@H](CNC(=O)c3ccccc3)[C@H](O)[C@H]2O1 1678703 KSJJBBYXAUEDAV-CIQGVGRVSA-N 293.319 0.654 0 40 CCAB Cn1nccc1C(=O)NCCCN1CCCC1=O 2778317 CTVGJPWPFSUULQ-UHFFFAOYSA-N 250.302 0.162 0 40 CCAB C[C@]1(O)CC2=C(COC2=O)[C@H](O)[C@H]2C[C@@](C)(CO)C[C@H]21 6067376 DBKIEMOKQWYZOA-VLMXXORWSA-N 282.336 0.380 0 40 CCAB biogenic,in-vitro C[C@@H]1CCCN(S(=O)(=O)N[C@H](C)Cn2cccn2)C1 106072457 MCZIQYFKPKUWAD-VXGBXAGGSA-N 286.401 0.838 0 40 CCAB COc1ccc(-c2nc(-c3cnccn3)no2)nn1 84512124 MGZSFBTZJWQCLK-UHFFFAOYSA-N 256.225 0.992 0 40 CCAB COc1ccc(NC(=O)[C@@H](NC(C)=O)C(=O)O)cc1 1390218 HHBHAFIUCZUURD-SNVBAGLBSA-N 266.253 0.223 0 40 CCAB CCCCn1nc(C(=O)O[C@H]2CCOC2=O)ccc1=O 57519116 IALJYFOEVZUNIM-JTQLQIEISA-N 280.280 0.516 0 40 CCAB CS(=O)(=O)CCn1nnc(-c2cccc(F)c2)n1 48324565 WGMRGSPACGJMDE-UHFFFAOYSA-N 270.289 0.524 0 40 CCAB CNC(=O)COc1ccccc1CNC[C@@H](C)O 49021021 TWKARIDCCPNYGK-SNVBAGLBSA-N 252.314 0.282 0 40 CCAB COc1cc([C@@H]2CNCCN2)cc(OC)c1OC 39564228 SZZIGSBHEDAVBX-JTQLQIEISA-N 252.314 0.946 0 40 CCAB Cc1cc(S(=O)(=O)N(C)C[C@H](O)CN)ccc1Cl 19685589 SZWCPFCNDUQPBH-SECBINFHSA-N 292.788 0.589 0 40 CCAB CSCC[C@@H]1NC(=O)N(C[C@@H]2CCCO2)C1=O 5303202 UQBZXNQCLQNVGE-IUCAKERBSA-N 258.343 0.839 0 40 CCAB O=C(CN1C(=O)CCC1=O)NCc1ccc(F)cc1 5870492 DXMCUEFRBCKOBU-UHFFFAOYSA-N 264.256 0.591 0 40 CCAB C/C=C/C[S@@](=O)[C@@H](C)C(=O)N1CCN(C(C)=O)CC1 95417633 MSEUWXMYWGWZAF-IOOBZWEFSA-N 286.397 0.390 0 40 CCAB CCN(C(=O)CS(=O)(=O)[C@@H]1CCCOC1)C1CC1 95468269 VZPZYSMQKRKKPL-LLVKDONJSA-N 275.370 0.591 0 40 CCAB CC[C@H](C)Nc1nc(NC)nc(SCC(N)=O)n1 26962420 LJRYKYSQBLFZPU-LURJTMIESA-N 270.362 0.701 0 40 CCAB O=C(NCCCNC(=O)c1cnn[nH]1)c1cccc(F)c1 71896650 UBXCZCBQNKLGBY-UHFFFAOYSA-N 291.286 0.494 0 40 CCAB NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1 8341999 NDHOXXSQYPIXMI-UHFFFAOYSA-N 278.337 0.392 0 40 CCAB COC(=O)N1CCN([C@@H](C)C(=O)Nc2ncccn2)CC1 72271181 ZUPQUPZPGOQRPC-JTQLQIEISA-N 293.327 0.188 0 40 CCAB O=C1CCCN1CC(=O)N1CCC[C@H](c2ccn[nH]2)C1 72282775 RWFFHHLZUICSOP-NSHDSACASA-N 276.340 0.738 0 40 CCAB C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)C[C@@H]1CCCO1 72282351 DDOISEDHFICPNI-UPJWGTAASA-N 288.413 0.664 0 40 CCAB O=C(NCCc1ccc2c(c1)CCO2)c1n[nH]c(=O)[nH]1 72285009 XRKJGRSVGBYZDH-UHFFFAOYSA-N 274.280 0.005 0 40 CCAB CCCS(=O)(=O)CC(=O)N1CCC[C@H](c2ccn[nH]2)C1 72282876 ZQNOYSHUWMBDJQ-NSHDSACASA-N 299.396 0.941 0 40 CCAB NS(=O)(=O)CC1CCN(c2cncc(Cl)n2)CC1 98016027 LCBMZPBYXWTWQL-UHFFFAOYSA-N 290.776 0.635 0 40 CCAB COC(=O)c1occc1Cn1cc(Cl)c(=O)[nH]c1=O 85253049 GWWMJDKXOJGBNN-UHFFFAOYSA-N 284.655 0.618 0 40 CCAB Cc1ccc(C(=O)NC[C@H]2CCCCO2)c(=O)[nH]1 75123789 LEFNSNKQPMSENK-SNVBAGLBSA-N 250.298 0.982 0 40 CCAB CNc1nccnc1[C@H]1CCCN1C(=O)COC 72357164 GEFVVOVBHCCVRP-SECBINFHSA-N 250.302 0.828 0 40 CCAB COc1ccc(/C=C/C(=O)NCC(=O)O)c(OC)c1 33439666 WKQGKIYMAUIRKW-GQCTYLIASA-N 265.265 0.918 0 40 CCAB COc1ccc(CN2C(=O)[C@H](OC)[C@H]2C(=O)O)cc1 218312073 BDDZTBNRXAPLHT-WDEREUQCSA-N 265.265 0.506 0 40 CCAB O=C(NCc1cccnc1)C1CN(S(=O)(=O)C2CC2)C1 70818324 SMYMNLIRPNVOAR-UHFFFAOYSA-N 295.364 0.122 0 40 CCAB C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)C[C@@H](C)O1 32726802 DDMBQBDKPCYVSL-MXWKQRLJSA-N 266.341 0.633 0 40 CCAB O=C(Cn1ncn2c(cc3occc32)c1=O)N1CCCC1 72397692 WOGFDRVXFDGLIT-UHFFFAOYSA-N 286.291 0.865 0 40 CCAB COCC(=O)N1CCC(Cn2cc(C(=O)O)cn2)CC1 72366196 ZQEFWLKAYYGCFW-UHFFFAOYSA-N 281.312 0.466 0 40 CCAB COC(=O)[C@@H]1CN(CCN)CCN1C(=O)OC(C)(C)C 79419878 MQGLAVWHOLAXAC-JTQLQIEISA-N 287.360 0.039 0 40 CCAB Cc1ccc(S(=O)(=O)N(CCO)CCO)c(C)c1 40751796 YWABKSVTINMYJP-UHFFFAOYSA-N 273.354 0.279 0 40 CCAB NC[C@@H]1CCN(c2ccc(F)c(F)c2)S1(=O)=O 222543868 WEBPMJUSRUYYBS-QMMMGPOBSA-N 262.281 0.832 0 40 CCAB COc1cccc(CC(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)c1 85469272 SLNPWNWHEQXELM-MBNYWOFBSA-N 279.336 0.486 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)CNC(=O)c2ccnn2C)C1 96192311 BFKRIYJCZXNCRU-PHIMTYICSA-N 278.356 0.654 0 40 CCAB Cc1cc(C)n2nc(N3CC[C@@H](C(=O)O)C3)nc2n1 96517018 YOKDHCJIEJFCHF-SECBINFHSA-N 261.285 0.652 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 96057774 MZJFRKDUZJIKES-QJPTWQEYSA-N 263.297 0.495 0 40 CCAB CN(C)Cc1cn2c(n1)CN(C(=O)c1ccno1)CC2 96067948 ICXNMJFCTGUOIT-UHFFFAOYSA-N 275.312 0.589 0 40 CCAB CCCS(=O)(=O)N1CCc2ncnc(N(C)C)c2CC1 96255422 CRJNHRYEALMEND-UHFFFAOYSA-N 298.412 0.683 0 40 CCAB CO[C@H]1CN(S(=O)(=O)C2CC2)Cc2cccn2C1 247825227 FKZLNWZNBWMYTE-LLVKDONJSA-N 270.354 0.811 0 40 CCAB CCOCC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1 257285543 PHQZSXUBEJFRAY-RYUDHWBXSA-N 267.329 0.444 0 40 CCAB CCN1CCC[C@H](CNS(=O)(=O)[C@H]2CCO[C@H]2C)C1 253370897 XRMKHVZCRKINII-XQQFMLRXSA-N 290.429 0.815 0 40 CCAB C[C@H](CC(=O)N1CCO[C@@H](C(=O)O)C1)n1ccnc1 576469977 GPBKGFZHIAYRAQ-NXEZZACHSA-N 267.285 0.146 0 40 CCAB Cc1cccc(C[C@]2(CO)CN(CC(=O)O)CCO2)c1 585277756 XPFNYYYDMKAOTB-OAHLLOKOSA-N 279.336 0.685 0 40 CCAB NC(=O)NC(=O)CNc1ccc(Cl)c(C(N)=O)c1 26785530 XPXYAXHCUSKVKN-UHFFFAOYSA-N 270.676 0.046 0 40 CCAB O=C(NCC1(OCCO)CCSCC1)[C@@H]1CCOC1 888107076 YAUGIMZPOHVODB-LLVKDONJSA-N 289.397 0.414 0 40 CCAB C[C@H]1CN(CN2C(=O)N[C@](C)(C3CC3)C2=O)CCO1 37291383 FJEGUOUXGRWAEI-TVQRCGJNSA-N 267.329 0.385 0 40 CCAB C[C@H](N[C@H](C)c1cnn(C)c1)C(=O)N1CCOCC1 89588498 RPMPTRVJYCJWGF-MNOVXSKESA-N 266.345 0.318 0 40 CCAB COc1cncc(N2CCN(C[C@H]3CCCO3)CC2)n1 96406664 FFWHRCFMXHTHGY-GFCCVEGCSA-N 278.356 0.786 0 40 CCAB CS(=O)(=O)N1CC[C@H](COc2ccc(F)cn2)C1 1889134431 JEVCOFSRSMVOIO-VIFPVBQESA-N 274.317 0.881 0 40 CCAB COC(=O)CCCNC(=O)CN1C[C@@H](C)OC[C@@H]1C 105955020 SCKNHGJSKSWONG-WDEREUQCSA-N 272.345 0.165 0 40 CCAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 5099931 MUHIAPVVBHYELA-USZNOCQGSA-N 285.255 0.828 0 40 CCAB Cc1n[nH]c(N2CCN(c3ccccc3F)CC2)nc1=O 5183688 HYDCYEMEBSJUFF-UHFFFAOYSA-N 289.314 0.939 0 40 CCAB CC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 12359571 OHQXZMNJROMWMW-IUCAKERBSA-N 273.285 0.870 0 40 CCAB NC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1N 12428913 POWBGGVVBCRDDJ-UHFFFAOYSA-N 271.202 0.967 0 40 CCAB CCn1c(=O)oc2cc(S(=O)(=O)NC)ccc21 19936685 MFWJXOCLEPDLOF-UHFFFAOYSA-N 256.283 0.523 0 40 CCAB NC(=O)c1cc(OC2CN([C@@H]3CCOC3)C2)ccn1 1889064733 UDYBVJBEAKHSCQ-SECBINFHSA-N 263.297 0.032 0 40 CCAB C[C@@H]1COCCN1Cn1nnc2ccccc2c1=O 25480968 QMZCWEFBNIFMGB-SNVBAGLBSA-N 260.297 0.470 0 40 CCAB Cc1ccc(C(=O)N2CC(N3C(=O)COC3=O)C2)s1 245070540 QOFQVKDTTGFNCZ-UHFFFAOYSA-N 280.305 0.860 0 40 CCAB Cn1cncc1CN1C[C@H]2CC[C@@H](N=c3cncc[nH]3)[C@H]2C1 2037846824 YKQZVICHAHIANT-VHDGCEQUSA-N 298.394 0.955 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1F 257219233 DGCLUPMLJXLWOV-NQBHXWOUSA-N 283.299 0.838 0 40 CCAB COc1cnc(O[C@@H]2CCN(CC(=O)NC(C)C)C2)nc1 2087045671 IBBHCQFUPLXELV-LLVKDONJSA-N 294.355 0.463 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2COC[C@@]2(CC(N)=O)C1 1565504587 YTTFOOCVRDPTOC-TVQRCGJNSA-N 270.329 0.745 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)c1ccncn1 2055731533 AYXFRPWNPGUHCH-QMMMGPOBSA-N 274.280 0.244 0 40 CCAB COCC(=O)N1C[C@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1 2055772502 NYBBIVDONYELER-RYUDHWBXSA-N 294.376 0.925 0 40 CCAB CCNC(=O)CN1c2cc(F)ccc2N(C)S1(=O)=O 575609054 NSABDRBDJQPVAG-UHFFFAOYSA-N 287.316 0.463 0 40 CCAB COCCc1ncc(CN2CC[C@H](CO)C2)cn1 19593836 NTDLBNRJCRMNCJ-NSHDSACASA-N 251.330 0.480 0 40 CCAB COCCn1nc(C(=O)NCc2ccccn2)ccc1=O 40467794 IJXHELFSNXNPOV-UHFFFAOYSA-N 288.307 0.215 0 40 CCAB CC(C)C[C@@]1(C)NC(=O)N(CC(=O)N2CCOCC2)C1=O 41096814 VRBOYRQGQLTPLM-CQSZACIVSA-N 297.355 0.202 0 40 CCAB C[C@H]1CCCN(C(=O)c2c(C(=O)O)cnn2C)C1 12357915 BHHPHUDWYXUHGH-QMMMGPOBSA-N 251.286 0.990 0 40 CCAB CC(C)[C@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)C(=O)O 37432825 PTNCEAZIBQKTNW-LBPRGKRZSA-N 292.291 0.857 0 40 CCAB Cc1nccn1-c1cncc(NC[C@@]2(O)CCOC2)n1 92925055 QFPADDMDOJFKJA-ZDUSSCGKSA-N 275.312 0.534 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)N1CCNC(=O)CC1 22844127 MZNYSXNAMXDNAS-UHFFFAOYSA-N 286.328 0.645 0 40 CCAB O=C(NCc1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1 42240150 WOSQIJYMIZZWNX-MNOVXSKESA-N 299.168 0.788 0 40 CCAB CCOC(=O)[C@H]1[C@@H]2C(=O)N3CCCO[C@@H]3[C@]23C=C[C@H]1O3 4044950 DNPZPPHKBCNQCS-BEDWUZKKSA-N 279.292 0.078 0 40 CCAB CCO[C@H]1O[C@H]2[C@@H]3CO[C@@](SC)(O3)O[C@@H]2[C@H]1OC 4933646 ZSHAELXJHFHWNR-XSOQRLTHSA-N 278.326 0.551 0 40 CCAB Cn1ccn(CN2CCN(S(C)(=O)=O)CC2)c1=S 24528222 XOMVCLSPNCLLGH-UHFFFAOYSA-N 290.414 0.091 0 40 CCAB COC(=O)COc1ccc(S(N)(=O)=O)cc1Cl 8092072 ZUXAIGYIFLLVDF-UHFFFAOYSA-N 279.701 0.539 0 40 CCAB Cn1nc(C(=O)NOCc2ccccc2)ccc1=O 25039036 SQBWZBMTWCGWEN-UHFFFAOYSA-N 259.265 0.642 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CCN(C(=O)C2CC2)CC1 25589500 FVIYLNFATLSAQE-UHFFFAOYSA-N 290.367 0.731 0 40 CCAB COCCNC(=O)CN[C@H](C)[C@H](C)n1cccn1 72269724 QHTJZYCZMUYJFC-MNOVXSKESA-N 254.334 0.185 0 40 CCAB NC(=O)NC(=O)COC(=O)c1ccccc1Cl 3299610 ONEIHICVUBYJDM-UHFFFAOYSA-N 256.645 0.692 0 40 CCAB O=C(CCn1cncn1)N(C[C@H]1CCOC1)C1CC1 44940973 LOOHXQCBUBGKSG-LLVKDONJSA-N 264.329 0.696 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)N1CCOC[C@H]1C 44969711 CHNRTFUVYXKYCT-GHMZBOCLSA-N 252.318 0.702 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCc3nc(C)cn3C2)nn1 72291340 DGPITCMKSOCUTJ-SNVBAGLBSA-N 287.323 0.735 0 40 CCAB CCCn1ccnc1SCCN1C(=O)CNC1=O 28013287 HFNWDOVKINUHPB-UHFFFAOYSA-N 268.342 0.937 0 40 CCAB O=C1CN(NC(=O)c2ccc3c(c2)CCC3)C(=O)N1 29018844 HDSNUQHIMJMDBV-UHFFFAOYSA-N 259.265 0.372 0 40 CCAB O=S(=O)(N[C@@H]1CCCNC1)c1cc(F)ccc1F 36961744 DSXQOJYABKGADF-SECBINFHSA-N 276.308 0.995 0 40 CCAB Cc1cc(NC(=O)CCN2CCCC[C@H]2C(N)=O)no1 48303882 AFBXOADCWQPGMN-JTQLQIEISA-N 280.328 0.651 0 40 CCAB Cn1c(=O)c2c(c3ccccc31)O[C@](C)(CO)[C@H](O)C2 4038092 UTACRIJPENVRBM-IUODEOHRSA-N 275.304 0.585 0 40 CCAB biogenic COc1ccc(C2=NO[C@H](C(N)=O)C2)cc1OC 5303314 BGKQMPARDPMOHA-NSHDSACASA-N 250.254 0.682 0 40 CCAB CNS(=O)(=O)c1ccc(N2CCC[C@@H](F)C2)nc1 408225215 IZNZKOGXCXPMTB-SECBINFHSA-N 273.333 0.928 0 40 CCAB O=C(CCn1nnc2ccccc2c1=O)N1CCCC1 6659661 QXPVKQMKKMMRFN-UHFFFAOYSA-N 272.308 0.804 0 40 CCAB CCS(=O)(=O)CCSCCS(=O)(=O)CC 4753649 IURILDHUILOAQH-UHFFFAOYSA-N 274.429 0.589 0 40 CCAB COCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21 6804011 RBQDYIMAUFFZPJ-ZDUSSCGKSA-N 289.335 0.984 0 40 CCAB CNS(=O)(=O)c1cc(-c2nc(N(C)C)no2)co1 95439322 UZHXZORYOYPBKM-UHFFFAOYSA-N 272.286 0.304 0 40 CCAB Cc1ccccc1NC(=O)C(=O)NCCN1CCOCC1 19831233 DYDUVVNXXNLIAO-UHFFFAOYSA-N 291.351 0.382 0 40 CCAB COC(=O)CN1CCCN(CC2(O)CCCCC2)CC1 96483384 IFOSIOHXDXNYQJ-UHFFFAOYSA-N 284.400 0.862 0 40 CCAB CC(C)c1cc(C(=O)N[C@H](C(N)=O)C(C)C)n[nH]1 71885819 RUDILOJFKSVGCC-JTQLQIEISA-N 252.318 0.773 0 40 CCAB CCc1nc(N2CCOC[C@H]2C(N)=O)c2ccsc2n1 96502019 HVGHNJWMNWINFG-VIFPVBQESA-N 292.364 0.944 0 40 CCAB C[C@@H]1CN(C(=O)NCCNC(=O)c2ccn[nH]2)CC[C@H]1C 96500179 SQJLWHZOXVFXLQ-GHMZBOCLSA-N 293.371 0.827 0 40 CCAB NC(=O)C1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 22250840 DHUBZXLEOCVMHF-UHFFFAOYSA-N 290.319 0.795 0 40 CCAB CCCCOC(=O)[C@H](C)OC(=O)CN1C(=O)CCC1=O 71922241 WMBNISDNBXBSPH-VIFPVBQESA-N 285.296 0.410 0 40 CCAB CN(CCOc1ccccc1)C(=O)[C@H]1CCC(=O)N1 69385875 HYBGUPLFFNJQLW-GFCCVEGCSA-N 262.309 0.802 0 40 CCAB O=S(=O)(C[C@@H]1CCCCO1)NCCCn1ccnc1 95459697 PYQKWBLBPDSVPG-LBPRGKRZSA-N 287.385 0.762 0 40 CCAB Cc1noc([C@@H](C)N2CCO[C@H](CN(C)C)C2)n1 69780296 PGLMWZDDDRTSJM-MWLCHTKSSA-N 254.334 0.701 0 40 CCAB CCn1cc(S(=O)(=O)N[C@H](CO)C(C)C)cn1 89309916 CINNANNEPSKXEH-SNVBAGLBSA-N 261.347 0.198 0 40 CCAB CCn1cnnc1CNC(=O)N1CCN(C)C[C@@H]1C 89310110 MIYVHXGUHGLJDE-JTQLQIEISA-N 266.349 0.144 0 40 CCAB C[C@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C1CC1 9912553 GXNRSLHPQKIYLT-VIFPVBQESA-N 287.319 0.605 0 40 CCAB COCCN1CCC(CNC(=O)Cn2cc(C)cn2)CC1 89702467 YPQQBKXBUYBENC-UHFFFAOYSA-N 294.399 0.666 0 40 CCAB Cn1cc(NC(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O 76019066 YTSFXUMYBVRAGV-UHFFFAOYSA-N 293.710 0.990 0 40 CCAB COc1ccc(CN2C(=O)[C@H](OC)[C@H]2C(=O)O)c(OC)c1 218312341 HJQRIPOOGVUHPE-NWDGAFQWSA-N 295.291 0.514 0 40 CCAB CNC(=O)[C@@H](Cc1cccc(F)c1)n1nnnc1C 78597293 IKVFFJSYIMHDRV-LLVKDONJSA-N 263.276 0.650 0 40 CCAB CC1(C)O[C@@H]2O[C@H](C(=O)O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 44168411 HDDAMQVWECBJLO-UTABRTIASA-N 274.269 0.468 0 40 CCAB CCc1nnc(NC(=O)CNC(=O)c2ccn(C)n2)s1 96192326 QSBYDMZXBWEAPU-UHFFFAOYSA-N 294.340 0.203 0 40 CCAB C[C@]1(C(=O)NCCO)CC(c2cccc(F)c2)=NO1 96192958 DYWUXLPHCSICSV-CYBMUJFWSA-N 266.272 0.817 0 40 CCAB CC(C)[C@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 96113665 PLGWNLXBZUOGTF-YFKPBYRVSA-N 250.262 0.456 0 40 CCAB biogenic Cc1cc(C(=O)NCc2cn(-c3cccnc3)nn2)nn1C 575618137 JEADVYKJJRFELM-UHFFFAOYSA-N 297.322 0.634 0 40 CCAB O=C(NCC[C@@H]1CNCc2ccnn21)c1ccco1 585112450 QTRMVMLCVXEDHT-SNVBAGLBSA-N 260.297 0.941 0 40 CCAB O=C1CSC[C@@H](C(=O)NC[C@H]2CCC(F)(F)C2)N1 935781810 RHGNCPHCRVURGI-YUMQZZPRSA-N 278.324 0.770 0 40 CCAB CCC(=O)NCc1noc([C@@H]2CCC(=O)N2CC)n1 1775964079 QOHBIEHFFZGYAK-QMMMGPOBSA-N 266.301 0.779 0 40 CCAB biogenic,in-vitro O=C(c1ccoc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 49428078 ZIJPBZOMFHZMBX-LBPRGKRZSA-N 298.364 0.225 0 40 CCAB COC(=O)c1cc(N2CCN(C(C)C)CC2)ncn1 585140677 IIGMBRRBXAUALL-UHFFFAOYSA-N 264.329 0.794 0 40 CCAB CC(=O)NCCCNS(=O)(=O)c1ccc(C(C)=O)cc1 32771360 FJUDYZDJLOEOGZ-UHFFFAOYSA-N 298.364 0.694 0 40 CCAB COC[C@@H](C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 13688923 LBCBENURIIFYIV-UTUOFQBUSA-N 294.351 0.479 0 40 CCAB O=P(O)(O)[C@@H](Nn1cnnc1)c1ccccc1 16477577 UQHHGWUZANIPIE-SECBINFHSA-N 254.186 0.698 0 40 CCAB CN(C)C1=N[C@](NC(C)(C)C)(N(C)C)OC(N(C)C)=N1 19319139 XKOXPUJGJZLNQE-ZDUSSCGKSA-N 284.408 0.413 0 40 CCAB CN(C)CCCNC(=O)[C@@H]1COc2ccccc2O1 2048213 PBGTYYKCEAVREW-ZDUSSCGKSA-N 264.325 0.894 0 40 CCAB CN1CCCC[C@@]2(CN(C(=O)c3ccon3)CCO2)C1=O 2037983763 DXZCGDZLZFVXPD-CQSZACIVSA-N 293.323 0.528 0 40 CCAB CN1CCCC[C@@]2(CN(C(=O)c3cnco3)CCO2)C1=O 2037984309 XEMZYYJPWXZLHX-CQSZACIVSA-N 293.323 0.528 0 40 CCAB CC(=O)N1CC[C@H]2[C@H](CC(=O)NC3CCC3)OC[C@H]2C1 2055751430 WOUYFNMQCGDMPW-BNOWGMLFSA-N 280.368 0.929 0 40 CCAB O=C1[C@@H]2OC[C@H](O2)[C@H]2ON=C(c3ccc4c(c3)OCO4)[C@@H]12 100222412 MLNVNWPJCRTWRD-DUBDDPSESA-N 289.243 0.459 0 40 CCAB Cn1ccnc(O[C@H]2Cc3ccccc3[C@H]2N)c1=O 585652730 ULHJITFBERUWIO-NWDGAFQWSA-N 257.293 0.784 0 40 CCAB NC(=O)CSc1nnc(CNC(=O)c2ccccc2)o1 5107239 NXIMGLVWBSTPMX-UHFFFAOYSA-N 292.320 0.577 0 40 CCAB OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC1CCCCC1 5840346 WAOKCSPMSBLULX-LXTVHRRPSA-N 287.400 0.106 0 40 CCAB in-vitro Cc1cc(N)nc(SCCN2C(=O)NC(C)(C)C2=O)n1 24829756 IHWWODXGDWUGLS-UHFFFAOYSA-N 295.368 0.790 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@H](CN)C2)cc1 50246602 HBGYVFIHVIIQSQ-SNVBAGLBSA-N 270.354 0.665 0 40 CCAB C[C@@H](NC(=O)CN1CCSC1=O)[C@H]1CCCO1 40509085 SEMQWRVBJVPLFX-RKDXNWHRSA-N 258.343 0.839 0 40 CCAB Cc1cnc(C(=O)N[C@H]2CCCN(c3ncccn3)C2)cn1 40553694 WMRQWEMNUYYIKS-LBPRGKRZSA-N 298.350 0.974 0 40 CCAB CN(Cc1nc2c(cnn2C)c(=O)[nH]1)C[C@H]1CCCCO1 52863910 JESCMVQWQKGKCE-SNVBAGLBSA-N 291.355 0.658 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@H]1CCCN1 53254548 FGVCJOOANJNYSJ-SNVBAGLBSA-N 272.374 0.067 0 40 CCAB O=C1COc2cc(C(=O)NCCn3ccnc3)ccc2N1 41816251 AORSWTPVCGBXBQ-UHFFFAOYSA-N 286.291 0.644 0 40 CCAB N[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 76406669 KYIHZOJOZLVYDR-QMMMGPOBSA-N 270.310 0.137 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)c1ccc2nnnn2n1 8981256 FGYBITDQGOLHRV-UHFFFAOYSA-N 284.279 0.884 0 40 CCAB Cc1c(C(=O)NC[C@H](C)N2C[C@@H](C)O[C@H](C)C2)cnn1C 47638521 XPQFXRGCTMSEHT-QJPTWQEYSA-N 294.399 0.956 0 40 CCAB CCCCO[C@@H]1NC(=O)NC(=O)[C@]1(F)C(=O)OCC 1589585 QYIJQWZDUJULHZ-GZMMTYOYSA-N 276.264 0.240 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3cccc(F)c3)[C@@H]2C1 9061241 ACWAFDFVAGTVSE-NXEZZACHSA-N 286.353 0.686 0 40 CCAB C[C@H](Cn1cccn1)NC[C@H](O)CN1C[C@@H](C)O[C@H](C)C1 106666490 OMFURVZQMZMTDF-TUVASFSCSA-N 296.415 0.331 0 40 CCAB CC(C)(C)OC(=O)[C@@H](O)[C@H](O)C(=O)OC(C)(C)C 1721211 ITWOKJQQGHCDBL-YUMQZZPRSA-N 262.302 0.392 0 40 CCAB in-vitro COC(=O)CN1C(=O)N/C(=C/C=C/c2ccco2)C1=O 108070454 HQAGKJZZJYWFPY-QKZJIALXSA-N 276.248 0.902 0 40 CCAB CCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C(C)C)C(=O)[C@H]13)O2 100293515 AEDVTSVCGQKNTJ-AYGWYOGXSA-N 265.309 0.740 0 40 CCAB Cc1ccc(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)nc1 44909977 OVNLPPUOYHKDAK-LLVKDONJSA-N 297.380 0.447 0 40 CCAB CCN1CCN(c2nc(N)c(C(=O)OC)s2)CC1 21658439 HMTNIOFMXJWWKM-UHFFFAOYSA-N 270.358 0.654 0 40 CCAB COc1ccccc1CC(=O)NCC(=O)N1CCCC1 36390913 OHJIIQSXRSGIIV-UHFFFAOYSA-N 276.336 0.976 0 40 CCAB COC(=O)CNc1cccc(OCC(=O)N(C)C)c1 59803988 XWUPMJITMYNEIM-UHFFFAOYSA-N 266.297 0.739 0 40 CCAB O=c1nc(NCCO)c(SCc2ccccc2)n[nH]1 2596211 SUDZXTVFQJBSDX-UHFFFAOYSA-N 278.337 0.861 0 40 CCAB O=C1NC(=O)C2(CCN(c3ccnc(C4CC4)n3)CC2)N1 346859834 CDFWAKPNPMKUEH-UHFFFAOYSA-N 287.323 0.532 0 40 CCAB O=S(=O)(CCOCCO)Cc1cccc(F)c1 59952354 ABFQSUKWKZKYOJ-UHFFFAOYSA-N 262.302 0.749 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(F)c(F)c1 12933113 OVFAOZBCAJMRNE-UHFFFAOYSA-N 281.218 0.454 0 40 CCAB COC(CNC(=O)c1cc(-c2ccncc2)n[nH]1)OC 71328506 PBMLLLRQGNQKOZ-UHFFFAOYSA-N 276.296 0.820 0 40 CCAB CCN1C(=O)N/C(=C/c2ccc(OCC(N)=O)cc2)C1=O 4723282 SBWLLNUIOHPAQM-YRNVUSSQSA-N 289.291 0.463 0 40 CCAB O[C@H](CN1CCc2c(ncn2C2CC2)C1)Cn1cccn1 95950598 GTZYEXXYLBHRQR-CYBMUJFWSA-N 287.367 0.834 0 40 CCAB Cc1cnc(CN[C@H](C(=O)N2CCOCC2)C(C)C)o1 95985493 KOVHBTLCFNXLCV-ZDUSSCGKSA-N 281.356 0.956 0 40 CCAB CCCc1nnc(S)n1CC(=O)NC[C@@H]1CCC[C@H]1O 80984146 NEEZLCIMOCXMKK-VHSXEESVSA-N 298.412 0.797 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)COc2ccccc2)CCO1 91292389 WSSBDIDYNKTUFB-LBPRGKRZSA-N 279.292 0.768 0 40 CCAB O[C@@H](CN1CCCC[C@@H]1Cn1cncn1)Cn1cccn1 71878693 GQVDGXQFSSEUNY-KGLIPLIRSA-N 290.371 0.390 0 40 CCAB O=C(O)C[C@H]1CCCCN1C(=O)Cc1cc[nH]n1 91948287 BTTSYTUSZVFJJR-SNVBAGLBSA-N 251.286 0.808 0 40 CCAB CCO[C@@H](CC)C(=O)N1CCN(C[C@@H](C)O)CC1 69978059 KWOMKUCPIUGCBQ-NEPJUHHUSA-N 258.362 0.327 0 40 CCAB Cc1cc(O)cc(=O)n1CCn1c(C)cc(O)cc1=O 18200972 JPNOVBBHQZCKAQ-UHFFFAOYSA-N 276.292 0.738 0 40 CCAB O=C(C[C@@H]1CCCO1)N[C@@]1(C(=O)O)CCSC1 87208337 CUDMDGBSLBFETE-KWQFWETISA-N 259.327 0.632 0 40 CCAB CC(C)CCN1C[C@@]23CNC[C@@H](C[C@@H]2S1(=O)=O)O3 306132452 LJENGLYDSYQXHW-WOPDTQHZSA-N 274.386 0.177 0 40 CCAB COc1ccc([C@H]2[C@H](CN)[C@@H]2S(C)(=O)=O)cc1 218073589 QYXLJASVBPVILH-SRVKXCTJSA-N 255.339 0.781 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2coc(C)n2)CCN1C(C)C 72350936 KXCNZOHGQZGIRI-LBPRGKRZSA-N 294.355 0.264 0 40 CCAB CC(=O)N(C1CC1)[C@@H]1CCCC[C@H]1NC(=O)[C@H](C)N 79417817 CNTCBUPSOKVNGM-ZWKOPEQDSA-N 267.373 0.772 0 40 CCAB COCCNS(=O)(=O)c1cc2oc(=O)[nH]c2cc1C 227167569 HMRSQQIKOPXFCN-UHFFFAOYSA-N 286.309 0.354 0 40 CCAB O=C(N[C@@H]1CCSC1=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 225749039 DFOHOUOHNYPTFV-GENCIFFESA-N 281.333 0.658 0 40 CCAB CCNC(=O)[C@H](C)NS(=O)(=O)C[C@H](CC(C)C)OC 420652669 VKCBCXBAEZQVQJ-QWRGUYRKSA-N 294.417 0.492 0 40 CCAB CC[C@@H](c1ccccc1)S(=O)(=O)C[C@@H](O)CO 96452967 AXCWOVDMYZGQKH-RYUDHWBXSA-N 258.339 0.906 0 40 CCAB COC[C@H]1C(=O)NCC12CCN(C(=O)c1ccoc1)CC2 96208329 JTRUFOKZCIEJCW-LBPRGKRZSA-N 292.335 0.894 0 40 CCAB O=C(C[C@H]1CNCc2ccnn21)NCCc1ccncc1 247863234 NKTQFRHSHROLSU-AWEZNQCLSA-N 285.351 0.671 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)c2n[nH]c3ccccc23)C1 257232775 GMIQTJORMXWXPK-OAHLLOKOSA-N 288.351 0.702 0 40 CCAB O[C@]1(Cn2cncn2)CNCCN(Cc2ccccc2)C1 257226896 FMQKCWVRIRWHOY-OAHLLOKOSA-N 287.367 0.115 0 40 CCAB O=C(c1ccc(F)c(F)c1)N1CCOC[C@@H]1CO 85469530 ZDGPANNLRJNVRD-VIFPVBQESA-N 257.236 0.798 0 40 CCAB CCCS(=O)(=O)NC[C@]1(O)CCN(c2ccccn2)C1 257210762 BWBDQEIQUFCVQT-CYBMUJFWSA-N 299.396 0.352 0 40 CCAB COc1ccccc1CN1[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H]1CO 585294789 KGQFYXOEIYKXPD-BVUBDWEXSA-N 295.379 0.618 0 40 CCAB COc1cccc(C(=O)N2CCO[C@H](C(=O)O)C2)c1 43700348 ZTXFOQLQTOZFGA-NSHDSACASA-N 265.265 0.621 0 40 CCAB CO[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC3(CCCCC3)O[C@@H]21 44607988 GWIJXRQWFMLKAN-IYKVGLELSA-N 274.313 0.155 0 40 CCAB CCO[C@H]1C[C@H](O)C12CCN(CC(=O)N1CCCC1)CC2 95401044 XTUFVNGNBUDOPI-KBPBESRZSA-N 296.411 0.861 0 40 CCAB COC(=O)CN1CCN([C@@H](C(N)=O)c2ccccc2)CC1 96997663 URIJDAQMAQVHLL-CQSZACIVSA-N 291.351 0.004 0 40 CCAB O=C(C1CC1)N1CC(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1 215764995 ORVLAKUKBKYGST-VXGBXAGGSA-N 274.320 0.558 0 40 CCAB Cc1nccc(N2CCC(O)(CN(C)C)CC2)n1 710613893 KQHZWNYQFNTNFS-UHFFFAOYSA-N 250.346 0.678 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@]2(CCCNC2)C1 96268817 ZNASDDWBYCYTGE-AWEZNQCLSA-N 267.373 0.904 0 40 CCAB CC1CCN(C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1 5915805 SQKQOTLWSAGPAN-KXNHARMFSA-N 265.309 0.899 0 40 CCAB COc1ccc2[nH]cc(NC(=O)NCCO)c(=O)c2c1 13565909 XLNQIHGBTGNYKX-UHFFFAOYSA-N 277.280 0.651 0 40 CCAB NC1=N[C@]2(N=C(N3CCCCC3)N1)C(=O)Nc1ccccc12 19330884 OWEZPHZWKBVRCY-OAHLLOKOSA-N 298.350 0.551 0 40 CCAB COc1nc(C)c(CC(=O)N(C)CCN(C)C)c(OC)n1 19579423 JZKHVQFVMNLXCW-UHFFFAOYSA-N 296.371 0.365 0 40 CCAB Cc1ccc(OCCN2C[C@@H](O)C[C@H]2C(N)=O)cc1 106552754 KKJYFNPBWHOFPK-AAEUAGOBSA-N 264.325 0.294 0 40 CCAB COc1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1OC 4504496 YIPLQURMIHXPKR-VIFPVBQESA-N 299.348 0.621 0 40 CCAB Cc1ccc(C(=O)N2CC[C@H](N3C(=O)CNC3=O)C2)s1 240002225 PPKDSMHKSIZVQS-VIFPVBQESA-N 293.348 0.823 0 40 CCAB COc1cc(C(=O)N2CCC[C@]3(CCN(C)C3=O)C2)on1 1614929867 JEKMZPIDAKXFAV-AWEZNQCLSA-N 293.323 0.768 0 40 CCAB CNS(=O)(=O)CCCOc1ccc2c(c1)OCO2 12440640 DVDZUWXLAWQWCT-UHFFFAOYSA-N 273.310 0.733 0 40 CCAB CC(C)(C)c1nnc(NCCN2CCOCC2)[nH]c1=O 22996393 OMEOPTXVHJAUBM-UHFFFAOYSA-N 281.360 0.207 0 40 CCAB Cc1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1C 20250294 QBRIYSNBPKGIQN-VIFPVBQESA-N 251.286 0.665 0 40 CCAB Nc1nccnc1C(=O)NCCN1CCc2ccccc2C1 31339382 SQYLYBGRXWMJCV-UHFFFAOYSA-N 297.362 0.847 0 40 CCAB C[C@@H]1NC(=O)N(c2ccc(CN3CCOCC3)cc2)C1=O 20566456 BVFZUJHBTDPLLK-NSHDSACASA-N 289.335 0.964 0 40 CCAB C[C@H](C(=O)O)N1CCN(Cc2cn3ccccc3n2)CC1 51659389 FAMCOWCOGRYNDQ-GFCCVEGCSA-N 288.351 0.925 0 40 CCAB O=C(O)/C=C/C(=O)Nc1ccc(O)c(C(=O)O)c1 207766 RYQRLALRSDOCPC-ONEGZZNKSA-N 251.194 0.670 0 40 CCAB Cc1cc(C)n(Cc2nc3c4cnn(C)c4ncn3n2)n1 2802415 CBFFCQHZFYGSPF-UHFFFAOYSA-N 282.311 0.873 0 40 CCAB Cc1cnc(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)cn1 22693474 KGMODALKKNFOEP-CYBMUJFWSA-N 292.383 0.872 0 40 CCAB NC(=O)CSc1nnc(COc2ccccc2)n1N 807253 JIWNVWQIAOFDQY-UHFFFAOYSA-N 279.325 0.148 0 40 CCAB COC(=O)CSc1nnc(-c2cnccn2)n1C 1325543 AKGGDKPPZJHEMY-UHFFFAOYSA-N 265.298 0.537 0 40 CCAB CC1(C)O[C@H]2O[C@@H](C(=O)O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 2133940 HDDAMQVWECBJLO-MGPZHUSASA-N 274.269 0.468 0 40 CCAB biogenic CS(=O)(=O)CC1(CNC2CCC2)CCOCC1 104383368 CEWCNBJSUXELIE-UHFFFAOYSA-N 261.387 0.970 0 40 CCAB CNC(=O)NC(=O)COC(=O)c1ccc(C)cc1 3388144 RBWKEBAAPMDOMM-UHFFFAOYSA-N 250.254 0.607 0 40 CCAB NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 3600556 LVHXHZUXXLBMKT-CQSZACIVSA-N 273.292 0.255 0 40 CCAB CCCn1nc(C(=O)/N=c2/sccn2C)ccc1=O 23688768 AVLQYOFZDNJCPL-OUKQBFOZSA-N 278.337 0.794 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 42869890 JVRGLIRWVOZBOF-GHMZBOCLSA-N 290.385 0.242 0 40 CCAB C[C@H](NC(=O)NCCc1ccccn1)c1nncn1C 42963420 PMURNAOMKJRDDO-JTQLQIEISA-N 274.328 0.813 0 40 CCAB CC1CCC2(CC1)NC(=O)N(CCC(N)=O)C2=O 12591365 NPKUVNWCYZLDAL-UHFFFAOYSA-N 253.302 0.363 0 40 CCAB COC(=O)c1ccccc1S(=O)(=O)N1CCOCC1 1588717 FJLVVZZMDOHEEM-UHFFFAOYSA-N 285.321 0.494 0 40 CCAB O=C(COc1cccc(Cl)c1)N1CCN(CCO)CC1 35110093 GAFCOKZZGSKCKI-UHFFFAOYSA-N 298.770 0.855 0 40 CCAB CN(C)C(=O)COC(=O)Cn1cnc2ccccc21 3298118 NCQOAEKWEMKCNJ-UHFFFAOYSA-N 261.281 0.668 0 40 CCAB C[C@H](C(=O)Nc1ccc(Cl)cn1)N1CCNC(=O)C1 26848255 NKRFRKMKPCMXNF-MRVPVSSYSA-N 282.731 0.494 0 40 CCAB COc1cc(C(=O)O)ccc1OCC(=O)N1CCOCC1 3246575 GKPUCROOEMQHEZ-UHFFFAOYSA-N 295.291 0.631 0 40 CCAB CCCCOCCS(=O)(=O)c1n[nH]c(=O)n1CCC 58343956 FLISHZOBUZCAOX-UHFFFAOYSA-N 291.373 0.572 0 40 CCAB NC(=O)COc1cccc(C(=O)Nc2ncccc2O)c1 45054183 YJVXKEWMXKUGML-UHFFFAOYSA-N 287.275 0.904 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13CCC[C@@]53[C@H]42 104284159 PMEPXPVQINDYQV-ZKTCQKCYSA-N 257.293 0.120 0 40 CCAB O=C1C[C@H]2CC[C@H](CN1)N2CC(=O)N1CCCCCC1 100225077 BALAHRUXLHTRHV-CHWSQXEVSA-N 279.384 0.742 0 40 CCAB COCCN1CCCN(C(=O)c2cnccn2)CC1 48325743 XYANERGMMYGUOO-UHFFFAOYSA-N 264.329 0.271 0 40 CCAB O=C(O)CC1=NN(c2ccc(Cl)nn2)C(=O)C1 36721567 BTDJWQAYKJMPOS-UHFFFAOYSA-N 254.633 0.697 0 40 CCAB in-vitro CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12974994 NVNNNQIRDFMOGX-AWEZNQCLSA-N 290.319 0.517 0 40 CCAB C[C@@H](NC(=O)NCCNS(C)(=O)=O)c1ccccc1 12984128 CIYPOVUFJRITKD-SNVBAGLBSA-N 285.369 0.596 0 40 CCAB N[C@@H]1CCc2c(ccc(=O)n2CCN2CCCC2)C1 306137861 RIMMTULTJWUTEG-CYBMUJFWSA-N 261.369 0.760 0 40 CCAB CN1C[C@@H](NC(=O)c2ccc3c(c2)OCO3)CCC1=O 19789807 YRCYQBMLIHYHLI-JTQLQIEISA-N 276.292 0.766 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)Nc1ccc(C)cn1 65515709 UXJVOUZIVDNLDJ-UHFFFAOYSA-N 271.342 0.610 0 40 CCAB O=C(c1ccncc1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 84615049 SXJIEHSJBUMPBH-KGLIPLIRSA-N 275.352 0.753 0 40 CCAB COCCNC(=O)CN[C@H](C)c1nc(C)cs1 80313533 JCCBVPDDOMDCJZ-SECBINFHSA-N 257.359 0.865 0 40 CCAB CC(C)(C)[C@H](O)CNc1ncc(S(N)(=O)=O)s1 71900424 INMCGRMESFZBSK-ZCFIWIBFSA-N 279.387 0.609 0 40 CCAB NC(=O)[C@@H]1COCCN1CCc1ccc2c(c1)CCO2 92229641 XBMGTJMOOLPZQI-ZDUSSCGKSA-N 276.336 0.350 0 40 CCAB COC(=O)CN1CCN(c2noc(C(C)(C)C)n2)CC1 97059100 NHJBDHDFRQWNOB-UHFFFAOYSA-N 282.344 0.662 0 40 CCAB C[C@H](Oc1ccc(C(N)=O)cc1)C(=O)N1CCOCC1 8735904 RAGRQQKPKZRPOT-JTQLQIEISA-N 278.308 0.412 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc2cccnc12 8726699 DCAGTDOJDMRMMW-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB COC(=O)[C@H](OC(=O)[C@H]1CCC(=O)NC1)C(C)C 95954566 MFBLODCXSDBNIO-WCBMZHEXSA-N 257.286 0.253 0 40 CCAB C[C@@H](NC(=O)NCCn1ccnc1)[C@@H]1CCCO1 89894335 KSGBTAFWGWSCKQ-MNOVXSKESA-N 252.318 0.750 0 40 CCAB C[C@H](O)CNC(=O)C(=O)NC[C@H](C)c1ccccc1 408708162 VKKVFYUWMYELKP-QWRGUYRKSA-N 264.325 0.403 0 40 CCAB NC[C@@H](O)COc1ccc(I)cc1 36904112 JKYZIVQQARAEFL-MRVPVSSYSA-N 293.104 0.990 0 40 CCAB Cc1cc(C)nc(N2CCC3(CC2)NC(=O)N(C)C3=O)n1 72345344 VGXMUZQQRYLDSB-UHFFFAOYSA-N 289.339 0.614 0 40 CCAB O=CN(Cc1ccc2c(c1)OCO2)[C@H]1CCS(=O)(=O)C1 217391368 KIQBXZNYUISXGC-NSHDSACASA-N 297.332 0.561 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCC1(O)CCCC1 36110536 KJXPPKGFGPIBIW-UHFFFAOYSA-N 274.342 0.875 0 40 CCAB Cc1ccc(CN(C)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 37487578 UAWYGOGMEQHEAV-OLZOCXBDSA-N 269.366 0.585 0 40 CCAB O=C(O)c1cn(C[C@@H](O)c2ccc(F)cc2)nn1 70459961 ZGTYHXHELYCNKV-SNVBAGLBSA-N 251.217 0.849 0 40 CCAB CCOCCCNC(=O)CN1C(=O)N[C@@H](C(C)C)C1=O 40005782 OYBJOHJJSXPMRD-NSHDSACASA-N 285.344 0.106 0 40 CCAB CCOC(=O)c1cnc(NC(=S)NCCOC)nc1C 225196109 UQNOQLFSYMLJQE-UHFFFAOYSA-N 298.368 0.895 0 40 CCAB Cc1ccc(C(=O)N[C@H]2CCc3n[nH]c(=O)cc3C2)cn1 225786891 HUMLIZHDMMVXPA-LBPRGKRZSA-N 284.319 0.761 0 40 CCAB COc1cc(C)n(CCNC(=O)c2cc(C)on2)c(=O)c1 225614075 TURKFKXXXOFJKD-UHFFFAOYSA-N 291.307 0.892 0 40 CCAB C[C@@](O)(Cn1ccc2sccc2c1=O)C(=O)O 98095533 YQRPWJPZGPIGIK-LLVKDONJSA-N 253.279 0.899 0 40 CCAB CN(C)C(=O)CN1CCC2(CCN(CC3CC3)CC2)C1=O 96046861 KXKDFXREGHBSDS-UHFFFAOYSA-N 293.411 0.799 0 40 CCAB CCOCC(=O)N1Cc2cnn(C)c2[C@@H](COC)C1 96198228 DUNQUEQGDYQVSI-LLVKDONJSA-N 267.329 0.529 0 40 CCAB CC(C)(C)OC(=O)N1CCN(c2cn[nH]c(=O)n2)CC1 94993481 PEKLAZBHQVIPCX-UHFFFAOYSA-N 281.316 0.222 0 40 CCAB CCOC(=O)[C@@H](N)[C@@H](O)c1ccc(S(C)(=O)=O)cc1 95890220 CEEHCOWSYFANRT-QWRGUYRKSA-N 287.337 0.014 0 40 CCAB C[C@@H](CNS(N)(=O)=O)Oc1ccc(Cl)cc1 96428705 PXVLTLDCUJGMLL-ZETCQYMHSA-N 264.734 0.900 0 40 CCAB O=C(CN1CCOCC1)N1CCNC[C@H]1c1ccccc1 257252622 JVMCFCIXKMGOPA-HNNXBMFYSA-N 289.379 0.492 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)CCn1ccnc1 257302012 SAZGAKGNAPDVNY-LBPRGKRZSA-N 289.339 0.905 0 40 CCAB CC(=O)NCC[C@@H]1CCCCN1C(=O)c1cnn(C)c1 257300559 RUTTZKULEBDKMH-ZDUSSCGKSA-N 278.356 0.941 0 40 CCAB Cc1ccc(=O)n(CC(=O)N2CC[C@@H](c3ccn[nH]3)C2)n1 257287053 POHXQQVPZXHYTL-LLVKDONJSA-N 287.323 0.291 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCN(C[C@H](C)O)CC2)no1 69652604 GFLKXLPDOXYKNF-JQWIXIFHSA-N 296.371 0.308 0 40 CCAB O=C(NC1CC1)[C@H]1CN(C(=O)CC2CC2)Cc2ccnn21 575406621 ZFTHTFWOVXCHEQ-CYBMUJFWSA-N 288.351 0.845 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(C(=O)CC2CC2)Cc2ccnn21 575406622 ZFTHTFWOVXCHEQ-ZDUSSCGKSA-N 288.351 0.845 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N[C@]1(C(=O)O)CCSC1 43508558 FFDVXCCQULZHME-GFCCVEGCSA-N 283.353 0.727 0 40 CCAB c1ccc(CNC[C@@H]([C@H]2CCOC2)N2CCOCC2)nc1 75763646 KWWFMSCQBPXVKL-HOCLYGCPSA-N 291.395 0.909 0 40 CCAB Cc1ccc(OCCCNC(=O)[C@@H]2CNC(=O)N2)cc1 89636953 PTUFNXCCXXDSJV-LBPRGKRZSA-N 277.324 0.562 0 40 CCAB C[C@H](C(=O)NC[C@@H]1CCCO1)N(C)CC(F)F 95978680 CXEBQDPENDICCZ-BDAKNGLRSA-N 250.289 0.867 0 40 CCAB COc1ccc(CCN2CCOC[C@H]2C(N)=O)cc1 92230492 AOAYDQGZMHVACA-ZDUSSCGKSA-N 264.325 0.424 0 40 CCAB CC(=O)c1cccc(NC(=O)N2C[C@@H](O)C[C@@H]2CO)c1 95445359 RUGZLDLNUXJQQZ-OLZOCXBDSA-N 278.308 0.849 0 40 CCAB O=C(OCC(=O)N1CCCC1=O)c1cccc(O)c1 5755245 OCJWDWMXPFBGDU-UHFFFAOYSA-N 263.249 0.698 0 40 CCAB COc1coc(C(=O)Nc2ccc(C(N)=O)cc2)cc1=O 16850866 HCICKIDBVXOGIA-UHFFFAOYSA-N 288.259 1.000 0 40 CCAB C[C@@H]1CCC[C@H](C(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)C1 106916485 IDZAYEVXNKONDH-BFVZDQMLSA-N 279.340 0.623 0 40 CCAB CC[C@H]1CN(CC(=O)Nc2sccc2C(N)=O)CCO1 27115125 KLDFIZGANOAPRB-VIFPVBQESA-N 297.380 0.896 0 40 CCAB CN1CC[C@]2(CCCN(C(=O)CC3(O)CCC3)C2)C1=O 1614946824 FELBWNHXPJEBEQ-AWEZNQCLSA-N 280.368 0.762 0 40 CCAB NC(=O)C1CCN(CC(=O)NCc2ccc(F)cc2)CC1 7435783 VVWSKNWPMNIABM-UHFFFAOYSA-N 293.342 0.639 0 40 CCAB CN(C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1 35597398 ZMKMSTGTXHKBHE-UHFFFAOYSA-N 288.325 0.002 0 40 CCAB Cc1nn(C)cc1CN(C)S(=O)(=O)c1cnn(C)c1 20602203 PNBLYMJNNUWCHX-UHFFFAOYSA-N 283.357 0.283 0 40 CCAB CS(=O)(=O)NCCNC(=O)N[C@H]1CCc2ccccc21 32803194 NOINSZXWYZUECT-LBPRGKRZSA-N 297.380 0.522 0 40 CCAB C[C@]1(CCc2ccc3c(c2)OCO3)NC(=O)NC1=O 21953338 QMLBSYGGFAJKGH-CYBMUJFWSA-N 262.265 0.946 0 40 CCAB Oc1ccc(N2CCN(c3ccc4nnnn4n3)CC2)cc1 22095449 HLJSSHYGKDZECL-UHFFFAOYSA-N 297.322 0.552 0 40 CCAB O=C(NCCO)c1nc(Cc2c[nH]c3ccccc23)no1 12390846 UERGJMBEUMBKPI-UHFFFAOYSA-N 286.291 0.864 0 40 CCAB CN(Cc1ccc2nsnc2c1)C[C@@]1(O)CCNC1 77343322 ZZXCNLYPYKBUEU-CYBMUJFWSA-N 278.381 0.848 0 40 CCAB COc1ccc(C(=O)[C@H](C)[C@H](O)C(=O)O)c(O)c1C 1583384 UFSQCGBVBLVMJT-MADCSZMMSA-N 268.265 0.974 0 40 CCAB CC(C)CC(=O)NC[C@@](C)(O)CN1CCOCC1 78963981 GGXHYRRVTYZCMY-CYBMUJFWSA-N 258.362 0.232 0 40 CCAB CCn1c(=O)c2[nH]c(SC)nc2n(CC)c1=O 2024660 YFTKWDDUVMANGC-UHFFFAOYSA-N 254.315 0.648 0 40 CCAB Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(CO)C=C[C@H]2O1 104572051 GECUPEFDFNABPH-JXFSHQFZSA-N 285.299 0.800 0 40 CCAB C[C@H](Sc1ccccc1C(=O)O[C@H](C)C(N)=O)C(N)=O 6424201 YBLCUFNBZGKBPF-SFYZADRCSA-N 296.348 0.683 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1OC 7073705 HVNLRNJMGISYQD-VIFPVBQESA-N 266.297 0.521 0 40 CCAB Cc1cc(C(=O)OCc2nc(N)nc(N(C)C)n2)on1 25052159 HKDFGTJHDZBEHV-UHFFFAOYSA-N 278.272 0.173 0 40 CCAB Cc1cnn([C@H](C)[C@H](C)N[C@H](C)C(=O)N2CCOCC2)c1 106668886 DMWLJFGBDHAPBA-BFHYXJOUSA-N 294.399 0.978 0 40 CCAB CN(CCOc1ccc(Cl)cc1)C(=O)[C@@H]1C[C@@H](O)CN1 37799229 PXHYSOSCUYXWHK-YPMHNXCESA-N 298.770 0.900 0 40 CCAB CCC(=O)N1CC[C@H](N[C@H](CC)C(N)=O)[C@H](CC)C1 107323671 XUZCYZWUDGZCRO-UTUOFQBUSA-N 269.389 0.877 0 40 CCAB CCOc1ccc(C(=O)N2CCN(CCO)CC2)cc1 35106995 PNFCXAYBTNMIDR-UHFFFAOYSA-N 278.352 0.835 0 40 CCAB O=C(CC[C@@H]1CCCO1)N1CCN(CCO)CC1 35205915 UXASCNURXBIAFX-LBPRGKRZSA-N 256.346 0.082 0 40 CCAB C[C@@H](C(=O)NCCc1ccc(F)cc1)N1CCNC(=O)C1 57024630 PTQNDGDDNBPTBY-NSHDSACASA-N 293.342 0.305 0 40 CCAB C[C@@H]1NC(=S)N(CC(=O)NC2CCCCC2)C1=O 58477785 SVWUSXDNPXLLTA-QMMMGPOBSA-N 269.370 0.541 0 40 CCAB CN(Cc1cccs1)C(=O)[C@H](N)CCS(C)(=O)=O 35717427 CFDNJBWRUQAFLV-SNVBAGLBSA-N 290.410 0.469 0 40 CCAB in-vitro O=C(Cn1cnc2ccccc21)O[C@H]1CCOC1=O 12658983 YRMPBISOOYFGME-NSHDSACASA-N 260.249 0.895 0 40 CCAB Cn1ncc2c(=O)n(CC(=O)Nc3ccncc3)cnc21 10126244 YJSUYIIGXSIJLM-UHFFFAOYSA-N 284.279 0.164 0 40 CCAB CN(Cc1ccncc1)C(=O)[C@@H]1CCCN1S(C)(=O)=O 44911247 SHLPIFOSMMXSES-LBPRGKRZSA-N 297.380 0.464 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)C[C@@H](C)O1 27931833 GVACWUSRDFRMCS-HTQZYQBOSA-N 293.776 0.871 0 40 CCAB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1 10302449 UTZOROHGNPGDSR-LLVKDONJSA-N 276.402 0.917 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)/C=C/c3ccccc3)CC2)N1 11694031 ZAAXMRSCXFBFMM-VOTSOKGWSA-N 299.330 0.900 0 40 CCAB CNC(=O)C1CCN(Cn2ncn(C)c2=S)CC1 12815640 QXJKMHQDEQCSPO-UHFFFAOYSA-N 269.374 0.367 0 40 CCAB CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@](C)(C(=O)O)O2 12860707 MSIDDOCGWSBVLJ-GFCCVEGCSA-N 299.304 0.654 0 40 CCAB in-vitro Cn1cccc1C(=O)OCn1nnc2ccccc2c1=O 3520087 FGUGMACHLSVTHP-UHFFFAOYSA-N 284.275 0.945 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/c2ccsc2)C1=O 408588044 BCJNTWOMOZHHEV-XVNBXDOJSA-N 252.251 0.725 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)O 4218476 WIHCNDLCRKFZTR-QMMMGPOBSA-N 274.298 0.529 0 40 CCAB Cc1noc(C)c1CNC(=O)C(=O)Nc1cccnc1 13723043 ITDABTYSNXVSRV-UHFFFAOYSA-N 274.280 0.941 0 40 CCAB O=C(CCNc1ncccn1)NCc1ccncc1 13735875 VMZILERWYSFCGB-UHFFFAOYSA-N 257.297 0.990 0 40 CCAB CCN1CCN(Cc2ccc(C(=O)O)cc2)C(=O)C1=O 19518056 LZYVTSZHCONIJB-UHFFFAOYSA-N 276.292 0.576 0 40 CCAB CCOC(=O)C1=NO[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 4352509 LFQYNHSUJBRWJV-GXSJLCMTSA-N 288.259 0.494 0 40 CCAB CN(CCCC(N)=O)S(=O)(=O)c1ccc(F)cc1 14112853 JNEOUEMKEDMEPV-UHFFFAOYSA-N 274.317 0.712 0 40 CCAB Cc1ccc(NS(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 4521956 JCQDYEUAEHGXRI-NSHDSACASA-N 289.378 0.924 0 40 CCAB O=C(CCNC(=O)c1ccc(=O)[nH]c1)Nc1cccnc1 66099362 OFNTYWQXMQNORL-UHFFFAOYSA-N 286.291 0.529 0 40 CCAB N[C@@]12CCN(C(=O)OCc3ccccc3)[C@@H]1CC(=O)N2 97758883 FAPDWHJYURETBM-BXUZGUMPSA-N 275.308 0.572 0 40 CCAB in-vitro Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccs1)CC(=O)N2 4776712 ROMJDSXQAJABSR-SSDOTTSWSA-N 291.332 0.620 0 40 CCAB CNC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 5924017 QKSGPWWYXWUXHB-UHFFFAOYSA-N 270.354 0.815 0 40 CCAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(C)(=O)=O 7777831 QFABPQCLGYRXSV-LBPRGKRZSA-N 296.348 0.801 0 40 CCAB CCNC(=O)NC(=O)CN1CCN(C)c2ccccc2C1 69090317 MSESNZHAXRXNAL-UHFFFAOYSA-N 290.367 0.784 0 40 CCAB Cc1ccc(O)c(CNC[C@@H]2CN(C)CCO2)n1 69377673 IOUZLCDOEXDFCT-LLVKDONJSA-N 251.330 0.516 0 40 CCAB CN1CCO[C@H](CNCc2cnc(N3CCCC3)nc2)C1 69347458 CQXJYAYGSNKWSY-CQSZACIVSA-N 291.399 0.497 0 40 CCAB CCO[C@@H](C)C(=O)N1CCN(C[C@@H](O)CC)CC1 71881034 XWEFAFOMZHHLQD-RYUDHWBXSA-N 258.362 0.327 0 40 CCAB C[C@@H](CS(=O)(=O)NCc1ccccc1)C(=O)O 19983418 NPOYKUBNXCBBJU-VIFPVBQESA-N 257.311 0.827 0 40 CCAB CC[C@@H](NC(=O)Nc1ccccn1)C(=O)N1CCOCC1 84068694 FNTOPASEMXLLID-LLVKDONJSA-N 292.339 0.841 0 40 CCAB C[C@H](NC(=O)c1ccoc1)C(=O)NO[C@@H]1CCCCO1 84001475 FKGVPOHZSOXFEK-GXSJLCMTSA-N 282.296 0.972 0 40 CCAB CN1CCC[C@H](NC(=O)c2cc3c([nH]c2=O)CCC3)C1 89375321 ZUTJESUULILVEZ-NSHDSACASA-N 275.352 0.688 0 40 CCAB CC(=O)NCCCN(C)C(=O)[C@H]1COc2ccccc2O1 75140495 KESZVEHKMIMUKG-CQSZACIVSA-N 292.335 0.811 0 40 CCAB COC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 42678650 TWKWBBZDODNCNO-UHFFFAOYSA-N 276.300 0.252 0 40 CCAB CCN(CC(=N)N)S(=O)(=O)c1ccc(OC)cc1 79785885 JIMUGLYLQJQWGG-UHFFFAOYSA-N 271.342 0.642 0 40 CCAB Cc1nc(NCCN2CCCC2=O)cc([C@H]2CCNC2)n1 72365322 FEKALMDKLPTUPL-LBPRGKRZSA-N 289.383 0.896 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(CN)C(=O)O 218507041 WJUWMOHRWGGGEJ-MBNYWOFBSA-N 297.376 0.925 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(CO)CO 218423648 XSMADZFHMPUUBH-NEPJUHHUSA-N 288.340 0.697 0 40 CCAB NC(=O)c1cc([C@H]2CCCCN2C(=O)[C@H]2CCOC2)n[nH]1 225556983 UDWVGYGJGQCFII-JOYOIKCWSA-N 292.339 0.599 0 40 CCAB CNC(=O)[C@@H](C)CN(C)c1nc(C)nc(OC)c1C 195567339 ODJWXTHPQGAXDU-QMMMGPOBSA-N 266.345 0.920 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2C[C@H](c3nc(C)no3)O[C@@H]2C1 96066456 CIRVNRWOFAXTOQ-IVZWLZJFSA-N 287.341 0.490 0 40 CCAB Cc1cscc1C(=O)N1CCN(C)C[C@H]1CN 95965266 HRZNYZGFIQKGNX-SNVBAGLBSA-N 253.371 0.771 0 40 CCAB CCO[C@@H]1C[C@@H](NC(=O)CCn2cncn2)C1(C)C 96414725 QJUODBIZFJRYDL-GHMZBOCLSA-N 266.345 0.988 0 40 CCAB Cn1cccc1C(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1 96202614 SCOSNNJPEDFJFM-UHFFFAOYSA-N 297.380 0.133 0 40 CCAB COCCOc1cc(C(=O)N2CCOCC2)ccn1 183397118 NMIWJCAMKYZGAT-UHFFFAOYSA-N 266.297 0.579 0 40 CCAB O=C(NCCN1C(=O)c2cccnc2C1=O)c1ccco1 242576621 CGIDZTHJQRGFMW-UHFFFAOYSA-N 285.259 0.701 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)c1cnccn1)C2 575402623 DAYCSLRDNXQOLO-VIFPVBQESA-N 265.338 0.823 0 40 CCAB Cc1ccccc1C(=O)N[C@@H](CC(N)=O)C(=O)O 19074361 GVUHYGQATFRMOU-VIFPVBQESA-N 250.254 0.053 0 40 CCAB O=C(Nc1nncs1)[C@@H]1CC[C@@H](C(F)(F)F)NC1=O 30675331 DTQAZLKROJHOFD-UHNVWZDZSA-N 294.258 0.934 0 40 CCAB Cc1nc(CN(C)[C@@H]2CCN(CCn3cncn3)C2)no1 76047364 PKRLLVZHMAMMGU-GFCCVEGCSA-N 291.359 0.176 0 40 CCAB CC(C)C[C@@H]1CCCCN1C(=O)c1[nH]c(=O)[nH]c(=O)c1N 89821108 JVHAMKAOAUEMSD-VIFPVBQESA-N 294.355 0.686 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(Cc2ncc[nH]2)CCO1 205678893 HKLRFVXPRSQLIM-LBPRGKRZSA-N 252.318 0.089 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)NCc1cccs1 9914996 VSAPXNDIHBEEBH-MRVPVSSYSA-N 256.327 0.515 0 40 CCAB CC(C)NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 17300041 GUGTXCUVHRHIMV-UWVGGRQHSA-N 250.298 0.462 0 40 CCAB CCOC(OCC)c1cc(=O)[nH]c(NC(C)=O)n1 18180321 CHYNEZDTWYCBFT-UHFFFAOYSA-N 255.274 0.800 0 40 CCAB CC1(CNC(=O)[C@]2(C)CC(=O)N3C=CC=CC3=N2)COC1 19656178 FJEJWBREPHRIJV-HNNXBMFYSA-N 289.335 0.612 0 40 CCAB Cc1csc(CCNC(=O)[C@H]2CNCCO2)n1 19746422 UWJAFEILFMGZBP-SECBINFHSA-N 255.343 0.099 0 40 CCAB C[C@H](C(=O)Nc1cccc(C(=O)O)c1)S(C)(=O)=O 158701261 SAVXVHJAAZLFCK-SSDOTTSWSA-N 271.294 0.756 0 40 CCAB CN(C)c1ccc(/C=N/Nc2nnn[nH]2)cc1[N+](=O)[O-] 5328758 MOOZIOIKYGRRRG-IZZDOVSWSA-N 276.260 0.620 0 40 CCAB CC[C@H](CO)NC(=O)c1c(O)nc2cc(C)ccn2c1=O 9830159 BOJPQPRNNFKUQH-SECBINFHSA-N 291.307 0.209 0 40 CCAB CCOc1ccccc1C(=O)N[C@@H]1C[C@H](O)[C@@H](CO)C1 227607201 BPLBDNPYPXFBPZ-MDZLAQPJSA-N 279.336 0.947 0 40 CCAB COc1cccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1 4504413 MKBKGRAVFMDFLO-NSHDSACASA-N 283.349 0.954 0 40 CCAB Cn1cc(C(=O)Nc2cnn(C[C@H]3CCCCO3)c2)nn1 390827694 JFEVAFSMBHFQLH-LLVKDONJSA-N 290.327 0.833 0 40 CCAB COc1cccc2c1O[C@]1(O)CCN(C)C[C@@H]1[C@@H]2O 1889077183 BUGIUDUQSNEKKE-MPKXVKKWSA-N 265.309 0.761 0 40 CCAB CCN1CCN(C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)CC1 102326539 HZXBQHDDJXYSRI-CYDGBPFRSA-N 280.368 0.897 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 2507236 ZIXZUJGRFYPACJ-MZODFIPJSA-N 279.292 0.032 0 40 CCAB COc1ccc(C(=O)N2CC[C@@](O)(CN(C)C)C2)cn1 257233901 GRFURBGDMKXDSC-CQSZACIVSA-N 279.340 0.229 0 40 CCAB CCOC(=O)[C@@H]1CCCN(c2ccc3nnnn3n2)C1 32871756 DSHMBDMXWKMNOT-SECBINFHSA-N 276.300 0.299 0 40 CCAB O=C(c1cc[nH]n1)N1CC[C@@H]2OCCN(CC3CC3)[C@H]2C1 1074180841 JJXKMCZAJHECDE-KBPBESRZSA-N 290.367 0.735 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)c1csc(C(C)C)n1 1548448188 UAISFMHHQMTUDL-WCBMZHEXSA-N 269.370 0.983 0 40 CCAB NC(=O)c1ncn2c1CC[C@@H](C(=O)N1CCCCC1)C2 2055713886 VMGLNJZBPRVZGU-SNVBAGLBSA-N 276.340 0.557 0 40 CCAB CCCNC(=O)CN1CCN(c2cc(OC)ccn2)CC1 104719167 QXDURJBJYJZAKZ-UHFFFAOYSA-N 292.383 0.738 0 40 CCAB CCc1cc2c(=O)n(C[C@@H](O)CO)c(C)nc2s1 20158572 YRXSSDLMRBMSOD-MRVPVSSYSA-N 268.338 0.682 0 40 CCAB C[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccn1 32768503 ZPIGXTWUSXNYQH-VHSXEESVSA-N 268.338 0.694 0 40 CCAB C[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)c1ccncc1 52606607 ODYPSZMHMGVUQI-CMPLNLGQSA-N 297.380 0.683 0 40 CCAB Cc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 2343954 PFMMRNNHEYISFM-QWRGUYRKSA-N 282.390 0.855 0 40 CCAB Cc1ncsc1Cn1ncc(N2CCOCC2)cc1=O 23250556 UDLBWYSSKCMCTK-UHFFFAOYSA-N 292.364 0.893 0 40 CCAB CS(=O)(=O)c1cccc(NCC(=O)N2CCNC2=O)c1 12542870 FBHUWPROXXISLU-UHFFFAOYSA-N 297.336 0.054 0 40 CCAB CN(C)C(=O)N1CCN(C(=O)c2cc(C3CC3)on2)CC1 26934560 JVZQATRMQTZMIA-UHFFFAOYSA-N 292.339 0.991 0 40 CCAB CNC(=O)CCNC(=O)c1ccccc1N1CCOCC1 58413847 LWXGJNZYFZAEFY-UHFFFAOYSA-N 291.351 0.389 0 40 CCAB CCCCNC(=O)C(=O)NCc1ccc2c(c1)OCO2 2295590 FZABEAVGQVAZFW-UHFFFAOYSA-N 278.308 0.948 0 40 CCAB C[C@H]1CN(CCC(=O)Nc2sccc2C(N)=O)CCO1 28894093 SGGYHCNPRAAMPY-VIFPVBQESA-N 297.380 0.896 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ccccn1 45675373 WOCOAYFZRIXESK-SECBINFHSA-N 269.326 0.638 0 40 CCAB Cc1ccc(CN(C)C(=O)[C@@H](C)S(C)(=O)=O)o1 45791725 NEYAGOLCLVATNY-SECBINFHSA-N 259.327 0.980 0 40 CCAB Cc1c(C(=O)Nc2ccccc2)nnc2nnnn12 10325820 QNDQUMWPTOOBJM-UHFFFAOYSA-N 255.241 0.475 0 40 CCAB CN(C)c1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)cn1 46198875 XAXVHXFYHXMANB-JTQLQIEISA-N 297.380 0.312 0 40 CCAB CNC(=O)NC(=O)CNc1cccc(NC(=O)COC)c1 29943357 PLUKLKLFZJRFIG-UHFFFAOYSA-N 294.311 0.139 0 40 CCAB C[C@H]1C[C@H](C)CN(C[C@H](O)CN2CCCNCC2)C1 64875874 JPILGRRLDKXMPE-SOUVJXGZSA-N 269.433 0.621 0 40 CCAB O=c1n(CN2CCSCC2)nc2ccccn12 48621493 AWZGMQALXKHOQN-UHFFFAOYSA-N 250.327 0.502 0 40 CCAB C[C@@H]1O[C@H](C)[C@H](C(=O)N2CCCN(CC(=O)O)CC2)[C@H]1C 87208566 AWYPYRMUTLSTFJ-CIQGVGRVSA-N 298.383 0.665 0 40 CCAB CNC(=O)CN1CCN(c2ncnc3sccc23)CC1 49238237 BPSYQUGFNZNJHH-UHFFFAOYSA-N 291.380 0.559 0 40 CCAB C[C@H]1C[C@@H]1CNC(=O)NCc1ccc(S(N)(=O)=O)cc1 65440269 GLQGQTIDTXIXJI-GXSJLCMTSA-N 297.380 0.789 0 40 CCAB O=S(=O)(Cc1nnnn1C1CC1)C[C@H]1CCCO1 65626461 ZXHUGZAIJYOMSZ-SECBINFHSA-N 272.330 0.102 0 40 CCAB C[C@@H](O)C(=O)N1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 305741701 GGNPBKDXYLXLBN-RFGFWPKPSA-N 264.369 0.724 0 40 CCAB CC(C)NC(=O)CN(C)C(=O)[C@H]1Cc2ccccc2O1 7242100 LWEXUMOLOZEUEC-CYBMUJFWSA-N 276.336 0.973 0 40 CCAB O=c1[nH]nc2ccc(S(=O)(=O)C3CCCCC3)nn12 15829603 PHOALJQQKFIZMV-UHFFFAOYSA-N 282.325 0.524 0 40 CCAB COC(=O)N1CCC[C@H]1C(=O)OCC(=O)N1CCCC1 71879435 FHWXVJDGPNWINR-JTQLQIEISA-N 284.312 0.383 0 40 CCAB CS(=O)(=O)CCN1CCC[C@H]1Cn1cccn1 69773493 GGPUFMRSLCGZAY-NSHDSACASA-N 257.359 0.392 0 40 CCAB O=C(CN1CCC[C@@H]1Cn1cccn1)NC1CCOCC1 69950217 CDCGNVRZHPDCGU-CQSZACIVSA-N 292.383 0.643 0 40 CCAB O[C@@H]1CN(c2ncc(Cl)cn2)C[C@@H]1N1CCCC1 95406813 YZQAIIKNNQXPBJ-WDEREUQCSA-N 268.748 0.775 0 40 CCAB CN(Cc1ccccc1F)C(=O)[C@H]1COCCN1 88357994 LXRQPHBUIUDEQN-GFCCVEGCSA-N 252.289 0.773 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)NCc1cc[nH]n1 89969158 JQLBYOSBDYFUPR-JTQLQIEISA-N 252.318 0.978 0 40 CCAB CC1(C)OC[C@H]([C@@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)O1 34607416 OFZPAXSEAVOAKB-BZNPZCIMSA-N 258.270 0.583 0 40 CCAB COC[C@@](C)(O)CNC(=O)Nc1ccc2c(c1)OCO2 70644089 LTXXFVBJTFGCFQ-ZDUSSCGKSA-N 282.296 0.934 0 40 CCAB Nc1nc(CCC(=O)N2CC[C@H]3CNC[C@H]32)cs1 77487742 FMVLLRPJLGSLSM-WCBMZHEXSA-N 266.370 0.478 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)C1(CN)CN 218350979 XJEZLLKCMOVLHY-STQMWFEESA-N 282.409 0.799 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1c1cccc(NCCO)n1 72386586 WBYKYXCSROAGAX-LLVKDONJSA-N 285.369 0.582 0 40 CCAB CCS(=O)(=O)[C@@H](CO)C(=O)c1cccc(F)c1 96518812 RSJSZZVIHPVGTA-JTQLQIEISA-N 260.286 0.804 0 40 CCAB CCO[C@@H]1COC2(CCN(C(=O)COC)CC2)C1 96048121 QQRDQBQXRLNALR-NSHDSACASA-N 257.330 0.819 0 40 CCAB COC[C@H]1CN(Cc2cnn(C)c2)Cc2ncn(C)c21 96068369 OXUZBWRGSWIHHB-GFCCVEGCSA-N 275.356 0.899 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCCNC2=O)n2nccc2n1 257232968 GNDLNLVMJUIWQG-SECBINFHSA-N 273.296 0.046 0 40 CCAB O=C(NCCn1ccc2ccoc2c1=O)[C@@H]1CCOC1 253470935 AGHUYTGQKRBBFT-LLVKDONJSA-N 276.292 0.747 0 40 CCAB CN(C)S(=O)(=O)CCn1cccc(C(F)(F)F)c1=O 285062214 HAHBZAKPTUWTLU-UHFFFAOYSA-N 298.286 0.759 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCN(C[C@@H](C)O)CC2)on1 65493762 VVSKYRCDRQFMTA-NEPJUHHUSA-N 296.371 0.308 0 40 CCAB Nc1ccc(NCCN2CCOCC2)c(C(=O)O)c1 37930575 NIYIKCBEFUDLEU-UHFFFAOYSA-N 265.313 0.711 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2CC(=O)N(CCN(C)C)C2)C[C@@H](C)O1 58157268 XSWORXHGXMFHND-FRRDWIJNSA-N 297.399 0.032 0 40 CCAB CC[C@@H]1CN([C@@H](C)C(=O)NC(C)C)CCN1C[C@@H](C)O 72267421 VPLQGDSXPWEKRT-HZSPNIEDSA-N 285.432 0.677 0 40 CCAB O=C([C@H]1CCOC1)N1CC[C@@](O)(C(F)(F)F)C1 310189858 XNGHYEBJMGZNDT-CBAPKCEASA-N 253.220 0.549 0 40 CCAB CCn1c(NCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 10386186 TVIZXQCJKQMHJH-UHFFFAOYSA-N 265.317 0.511 0 40 CCAB C[C@@H](CC(=O)C[C@@]12C(=O)O[C@@]3(CO)CC[C@H]1C[C@H]32)C(=O)O 1772591992 VPRZELCUSTVWIA-KJZCUWKRSA-N 296.319 0.761 0 40 CCAB Cn1c(NC(=S)Nc2ccccc2)cc(=O)[nH]c1=O 5331179 BFCBIWUWXUZNDK-UHFFFAOYSA-N 276.321 0.883 0 40 CCAB NC(=O)CCN(CCO)C(=S)Nc1ccccc1 5338383 OHJCYJLBKMMBPQ-UHFFFAOYSA-N 267.354 0.553 0 40 CCAB O=S1(=O)C[C@H](Nc2ccccc2)[C@@H](S(=O)(=O)O)C1 5589800 TZHVBXIWVWXRGA-UWVGGRQHSA-N 291.350 0.152 0 40 CCAB Cc1nn(C)cc1/C=C1\NC(=S)N(C2CC2)C1=O 12866758 IWRSIGMIKVLPQD-YHYXMXQVSA-N 262.338 0.949 0 40 CCAB Cc1cccc(CS(=O)(=O)N2CCN(C=O)CC2)c1 13668481 CFDNSRIOBSUZCF-UHFFFAOYSA-N 282.365 0.599 0 40 CCAB CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1[C@H](O)C=C1COC(=O)[C@]12O 248328613 BWUOMAQMSRDZPZ-KAILVDNBSA-N 282.336 0.379 0 40 CCAB biogenic,in-vitro Cn1nc(C(=O)N2CCn3nc4c(c3C2)CCC4)ccc1=O 253472767 PHSSVQCUAUXQCW-UHFFFAOYSA-N 299.334 0.122 0 40 CCAB CS(=O)(=O)N1CCN(CCc2ccncc2)CC1 32624734 PWNKAYWBSRMSGC-UHFFFAOYSA-N 269.370 0.201 0 40 CCAB C[C@H]1CN(C(=O)CN2CCC[C@@H]2C(=O)O)C[C@H](C)O1 35301491 JXHYIINDEUDTJJ-GARJFASQSA-N 270.329 0.171 0 40 CCAB CNC(=O)CCCNCc1c(C)nn(C)c1OC 58411963 DHEVBIXEGCSLTF-UHFFFAOYSA-N 254.334 0.353 0 40 CCAB Cc1nccnc1N1CC(C(=O)N2CCOCC2)C1 2298183887 RGGAIVBNQAXOET-UHFFFAOYSA-N 262.313 0.080 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)c1nc(-c2cccs2)no1 32087761 NOHGHWMWMVEDNG-SSDOTTSWSA-N 292.320 0.888 0 40 CCAB O=C(O)C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)O 32628410 PHRCRVOUDWVQGJ-QMMMGPOBSA-N 270.216 0.875 0 40 CCAB in-vitro COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)N(C)C 32916544 KQLLFBXRWCWVGR-VWYCJHECSA-N 290.385 0.599 0 40 CCAB CC(C)(C)OC(=O)N1CCN([C@@H]2CCNC2)CC1 22462526 IZAYUAGLMWGXRH-LLVKDONJSA-N 255.362 0.901 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(c2cc(C)ccn2)C1 92700692 KQWRQMKRVHBYNB-LLVKDONJSA-N 269.370 0.908 0 40 CCAB C[C@H](CNC(=O)Cn1cnnn1)N(C)c1ccccc1 46951376 XNKFCKYTQNUWGE-LLVKDONJSA-N 274.328 0.314 0 40 CCAB C[C@@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccn1 47595153 FOBVYXGXRJBLNR-NXEZZACHSA-N 283.353 0.629 0 40 CCAB OC[C@@H]1O[C@@H](n2c(=S)[nH]c3ccccc32)[C@H](O)[C@@H]1O 4823947 OXGXCRSYEUEDAE-LNFKQOIKSA-N 282.321 0.310 0 40 CCAB CC(C)n1ncc2cc(C(=O)N3CCNC(=O)C3)cnc21 24837910 FALXCPREFJTOPF-UHFFFAOYSA-N 287.323 0.584 0 40 CCAB Cn1cc(CN[C@H]2CCCCC[C@@H]2C(N)=O)cn1 97113889 IKTPKQJLOODFED-RYUDHWBXSA-N 250.346 0.944 0 40 CCAB CN(C)[C@@H](CNC(=O)Cn1ccccc1=O)c1ccco1 44515362 LGVGCXPCLLDNLW-LBPRGKRZSA-N 289.335 0.860 0 40 CCAB COC(=O)[C@]12C=C[C@@H](C1)n1c(=O)n(-c3ccccc3)c(=O)n12 104147071 RUNSTSIGRXNREW-NHYWBVRUSA-N 299.286 0.184 0 40 CCAB NC(=O)CN1CCC(NC2Cc3ccccc3C2)CC1 37140595 KSLNMQBZLIQOKE-UHFFFAOYSA-N 273.380 0.693 0 40 CCAB Cc1nnc(SCC(=O)NC(=O)NC2CCCC2)n1N 3486426 PQNSSXXXMPLVLA-UHFFFAOYSA-N 298.372 0.161 0 40 CCAB O=C1O[C@@H](N2CCN(CCO)CC2)c2ccccc21 19359514 TVIRJJOJUUVATH-CYBMUJFWSA-N 262.309 0.466 0 40 CCAB COC[C@@]1(C)NC(=O)N(C[C@H](O)c2cccc(F)c2)C1=O 71184997 CYARMNGWRWPPDH-SMDDNHRTSA-N 296.298 0.816 0 40 CCAB O=C(/C=C/c1nccs1)NCCC(=O)N1CCOCC1 49315471 GXMXLJQMIPVRNX-OWOJBTEDSA-N 295.364 0.521 0 40 CCAB O=C(c1ccoc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 49428076 ZIJPBZOMFHZMBX-GFCCVEGCSA-N 298.364 0.225 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1cccc2nsnc12 13686925 PXYCHGQRTKGPQV-UHFFFAOYSA-N 293.352 0.308 0 40 CCAB CCN(CCO)CC(=O)NCc1ccc(F)cc1 49754299 DRZGDPUHDAJBPW-UHFFFAOYSA-N 254.305 0.756 0 40 CCAB CCCN(CCC)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 5214028 ARDJPBBVVZZFHY-JTQLQIEISA-N 283.415 0.625 0 40 CCAB COCCOCCOCCOCCOCCOC 4530388 DMDPGPKXQDIQQG-UHFFFAOYSA-N 266.334 0.346 0 40 CCAB in-vivo CC(C)CNC(=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc21 9305577 GVTPGJPWNWOICU-LBPRGKRZSA-N 289.335 0.593 0 40 CCAB CCNC(=O)CCN1CCCC[C@H]1C(=O)N1CCOCC1 66892484 DPTRCQRVQUZWLA-ZDUSSCGKSA-N 297.399 0.226 0 40 CCAB CCOC(=O)CNc1nc2ccc(C)cc2n2nnnc12 6822795 SHZNEOXEGTZFGD-UHFFFAOYSA-N 286.295 0.956 0 40 CCAB Cc1cnn([C@H](C)[C@H](C)NCCS(C)(=O)=O)c1 69459695 AABKMGOFRWUXIY-WDEREUQCSA-N 259.375 0.775 0 40 CCAB CCNC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O 8851970 TVPUYGFJTLNNLH-UHFFFAOYSA-N 291.307 0.550 0 40 CCAB CCCCN(CCCNC(=O)C(F)(F)F)CC(N)=O 95418877 GUGJAXKAMRKHPB-UHFFFAOYSA-N 283.294 0.642 0 40 CCAB O=S(=O)(NCCCn1ccnc1)c1ccccn1 95459696 WYONGIYOSRDKFQ-UHFFFAOYSA-N 266.326 0.647 0 40 CCAB O=C(CCn1ccccc1=O)N[C@@]1(C(=O)O)CCSC1 43509131 LDLPLJUHYDSGGZ-ZDUSSCGKSA-N 296.348 0.315 0 40 CCAB CN(C)C(=O)CNc1cccc(-c2nnnn2C)c1 25705846 JTQJMHYKVFOSRH-UHFFFAOYSA-N 260.301 0.377 0 40 CCAB CC(=O)OC1=CN(C)S(=O)(=O)[C@@H]2C=CS[C@@H]12 217341296 UUTGXUIZRQYJTD-BDAKNGLRSA-N 261.324 0.664 0 40 CCAB COc1ccc(OCc2cn(CC(=O)O)nn2)cc1 72220832 NJYWRSOHNOHVBC-UHFFFAOYSA-N 263.253 0.950 0 40 CCAB CCc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1 218761278 SARVWZWFGFAWES-LLVKDONJSA-N 275.312 0.548 0 40 CCAB COc1cccnc1C(=O)N1CCC(O)(C(=O)O)CC1 71756815 FPSAWVMYFLLFQL-UHFFFAOYSA-N 280.280 0.142 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1cccs1 47718279 NWWWWEXJCCISTC-MNOVXSKESA-N 295.408 0.993 0 40 CCAB CC(C)(C)NC(=S)N[C@@]1(C)CCS(=O)(=O)C1 40167498 WOMTYHWUFZUGEP-JTQLQIEISA-N 264.416 0.826 0 40 CCAB COC(=O)c1ccc(N2CCOCC2=O)c(F)c1 228949327 GUKDMYLOJSGGNR-UHFFFAOYSA-N 253.229 0.976 0 40 CCAB O=C(COc1ccc(F)cc1)NC[C@]1(O)CCOC1 178899640 PWAORNBXPBPFMO-CYBMUJFWSA-N 269.272 0.472 0 40 CCAB N#[N+]Nc1ccc(C(=O)NCCc2c[nH]cn2)cn1 95475817 DVEILVINSQBIJP-UHFFFAOYSA-O 258.265 0.957 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2CCCO[C@H]12 96064524 KYRZHBCPFTZMPP-UPJWGTAASA-N 263.341 0.948 0 40 CCAB C[C@H]1CN(C(=O)C[C@H]2C=CCC2)CCN1S(C)(=O)=O 96494124 ONFQGYCOJNAOAP-RYUDHWBXSA-N 286.397 0.835 0 40 CCAB COC1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1 96159343 GTXYTNVBTBWVRP-UHFFFAOYSA-N 299.396 1.000 0 40 CCAB CCN1C(=O)[C@H](N)[C@H]1c1ccc(OC)c(OC)c1 96525986 HSMOOOQGEXGPQG-VXGBXAGGSA-N 250.298 0.934 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CN)CO)cc1 242687950 VAVKNMQOGSZKHT-MGPQQGTHSA-N 283.393 0.697 0 40 CCAB O=C(O)Cn1cccc(C(=O)NCc2ccccc2)c1=O 257198255 XJUOGJWQKYHTND-UHFFFAOYSA-N 286.287 0.863 0 40 CCAB COC(=O)c1csc(S(N)(=O)=O)c1OC 604941642 OBJZXERBQSKCGS-UHFFFAOYSA-N 251.285 0.191 0 40 CCAB CCn1nc(C)c(CNCCN2CCOCC2)c1F 256053053 PUJZXIYPRVHUEV-UHFFFAOYSA-N 270.352 0.772 0 40 CCAB CC(=O)N[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H]1O 257249659 JJGNOQZAUJPMJZ-NXEZZACHSA-N 289.257 0.786 0 40 CCAB Cc1n[nH]c(C)c1CCC(=O)N1CCO[C@@H](C(=O)O)C1 257198352 ZWJAAEKBBYLKJL-LLVKDONJSA-N 281.312 0.271 0 40 CCAB Cc1nn(C)c(F)c1CNc1cc(C(N)=O)n(C)n1 256052687 OHNFGYJWCYATLL-UHFFFAOYSA-N 266.280 0.312 0 40 CCAB NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1 616567908 VZIXOTXEZOAKIM-UHFFFAOYSA-N 274.368 0.374 0 40 CCAB NCc1cccc(OCC(=O)N2CCOCC2)c1 19816756 OYJMPGWRHNFCPU-UHFFFAOYSA-N 250.298 0.383 0 40 CCAB C[C@@H](NC(=O)c1c[nH]c(=O)n(C)c1=O)c1ccccc1 70631628 QGMPOWVGOVEKPN-SECBINFHSA-N 273.292 0.565 0 40 CCAB C[C@H](C(=O)N(C)Cc1ccncc1)S(C)(=O)=O 47850976 LRCQVALOCDITPO-SECBINFHSA-N 256.327 0.473 0 40 CCAB CC[C@@H]1CN(C(=O)c2csc(CN)n2)CCO1 90930242 HKXMAYWZEBOQIF-MRVPVSSYSA-N 255.343 0.853 0 40 CCAB O=C(NCc1cccs1)NC[C@@]1(O)CCOC1 178819188 OLSIICFDVROVMH-NSHDSACASA-N 256.327 0.699 0 40 CCAB COc1ccc(N2C[C@H](CN)OC2=O)cc1OC 19669155 INBYGFFDFKOKES-VIFPVBQESA-N 252.270 0.988 0 40 CCAB COC(=O)NC1(NC(=O)OC)NC(=O)c2ccccc2N1 5549906 LNTDJAMHPDSXLY-UHFFFAOYSA-N 294.267 0.165 0 40 CCAB O=C(NCCn1cncn1)c1cc(-c2ccccn2)n[nH]1 12146867 KFQMFEKNJPXVOI-UHFFFAOYSA-N 283.295 0.493 0 40 CCAB Cc1nc(O)c(Cc2c(O)nc(C)nc2O)c(O)n1 13575187 OMEQWVUFFIVMCT-UHFFFAOYSA-N 264.241 0.297 0 40 CCAB Cc1nc(CN2CCO[C@@](C)(C(N)=O)C2)cs1 205679208 IWLFXOQLHAIHRQ-LLVKDONJSA-N 255.343 0.528 0 40 CCAB CCCN(C(=O)/C=C/c1ccco1)[C@@H]1COC[C@@H](O)[C@H]1O 643585423 JHYAWEXVOCPENP-XTDZIZDXSA-N 295.335 0.652 0 40 CCAB O=C(NCc1nc(C2CCOCC2)no1)c1cnccn1 575608285 RYGLZAAQLYZDIO-UHFFFAOYSA-N 289.295 0.684 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccccc1O 5078180 UGBMKHOPVXBYTQ-SSDOTTSWSA-N 266.253 0.393 0 40 CCAB O=C([C@@H]1CN(Cc2cncs2)CCO1)N1CCCC1 1888849957 VZPBEIDSFDTJQM-LBPRGKRZSA-N 281.381 0.966 0 40 CCAB C[C@H](NCCN(C)C)C(=O)Nc1ccc2c(c1)OCCO2 22794445 FOUMTIYVKAJUGS-NSHDSACASA-N 293.367 0.936 0 40 CCAB O=C(CNC(=O)c1ccco1)NC[C@H]1CCCO1 6883784 PJSIEGSKQORJBP-SECBINFHSA-N 252.270 0.305 0 40 CCAB C[C@H]1CN(CCN2C(=O)NC(C)(C)C2=O)C[C@@H](C)O1 28081131 UROUTOLRSXBOSE-AOOOYVTPSA-N 269.345 0.426 0 40 CCAB CO[C@@H]1CN[C@@H](C(=O)N2CC[C@@H]3OCCC[C@@H]3C2)C1 189297899 SJJBDRRHQOUVSB-XQHKEYJVSA-N 268.357 0.391 0 40 CCAB Cn1ccnc1CN1CCN(CC2CCOCC2)CC1 95958900 YPGDBMIWPRHVIR-UHFFFAOYSA-N 278.400 0.964 0 40 CCAB O=S1(=O)C[C@H]2N=C3c4ccccc4NC(=S)N3[C@H]2C1 6898960 OCTZAIKJOJBNJD-ZJUUUORDSA-N 293.373 0.625 0 40 CCAB Cc1cc(NC(=O)C(=O)NCCn2ccnc2C)no1 38717155 LASVBQWLAXPODN-UHFFFAOYSA-N 277.284 0.243 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(F)ccc1F 40467921 HGSFKSBBFFGFKU-QMMMGPOBSA-N 275.276 0.882 0 40 CCAB CCOC(=O)c1ccc(N2CCN(CCCO)CC2)nc1 51878350 LKEXCIXQMFCRAF-UHFFFAOYSA-N 293.367 0.763 0 40 CCAB NC(=O)[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1 1731771 NHFBOIIKTDKSRE-SNVBAGLBSA-N 280.280 0.632 0 40 CCAB in-vitro OC[C@@H](O)[C@@H](O)[C@H](O)C(c1ccccc1)c1ccccc1 4962307 JVGNUGXWTRLOLK-DJIMGWMZSA-N 288.343 0.894 0 40 CCAB OC[C@@H](NCC1(O)CCOCC1)c1ccccc1 95996870 ALIIUQZHZFVEPB-CYBMUJFWSA-N 251.326 0.851 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)OCC(F)(F)F 44979640 PUSDFCJDZUCMSQ-LURJTMIESA-N 254.208 0.944 0 40 CCAB in-vitro COc1cccc(C(=O)O[C@H](C)C(N)=O)c1OC 3385182 NCWCCTSWGSZTDX-SSDOTTSWSA-N 253.254 0.734 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1cccnc1 28809430 KCLBCPGSBMJGDO-UHFFFAOYSA-N 288.307 0.016 0 40 CCAB Cn1ccnc1-c1ccc(NC[C@@H]2COCCO2)nn1 67894227 PVZFGVPSMIWMSZ-SNVBAGLBSA-N 275.312 0.704 0 40 CCAB Cn1ccc(C(=O)N2CCN(c3ccccn3)CC2)n1 2752786 LCLPNYCNONWARC-UHFFFAOYSA-N 271.324 0.778 0 40 CCAB CCc1noc(C)c1C(=O)NCCC(=O)N(C)C 49098035 ZNGVRXINRXWELF-UHFFFAOYSA-N 253.302 0.754 0 40 CCAB COCC(=O)N1CCN(C(=O)COc2ccccc2)CC1 49245070 LMMLKNKGEUHWSP-UHFFFAOYSA-N 292.335 0.383 0 40 CCAB Cc1n[nH]c(C)c1CNC[C@H](O)CN1CCCCC1 65549590 DRKWCLURIDBWFD-ZDUSSCGKSA-N 266.389 0.963 0 40 CCAB C[C@H]1C(=O)NCCN1Cc1nnc(C(C)(C)C)o1 65604907 XGNVYBOVWUJOIX-QMMMGPOBSA-N 252.318 0.687 0 40 CCAB O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1c[nH]c(=O)[nH]c1=O 4837244 GESGAXWTKYAZMK-RQJHMYQMSA-N 295.682 0.085 0 40 CCAB Cc1nc(CN2CCCN(CCn3cccn3)CC2)no1 71871622 KXLCSGWJMBTCIK-UHFFFAOYSA-N 290.371 0.782 0 40 CCAB CCCCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 70468377 KRCWFVINQNEILP-UHFFFAOYSA-N 279.344 0.953 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2CCCS(N)(=O)=O)c1 69951894 USALRGQGNCWXGJ-LBPRGKRZSA-N 286.401 0.335 0 40 CCAB C[C@H](O)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12 92572992 XAIGCQXRXNTHAY-ONGXEEELSA-N 262.309 0.568 0 40 CCAB CCNC(=O)NC(=O)COC(=O)[C@H](C(C)C)N1CCCC1 72294128 JVJXOCWAPQZBBI-LBPRGKRZSA-N 299.371 0.496 0 40 CCAB COCCS(=O)(=O)NCc1ccc(-n2cccn2)cc1 72230507 DTOKXHGKPUJFDH-UHFFFAOYSA-N 295.364 0.938 0 40 CCAB COCCn1cc(NC(=O)N2CCN(C)C[C@H]2C)cn1 89938218 KTRNXOWFQHYAFQ-LLVKDONJSA-N 281.360 0.697 0 40 CCAB CCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N 34022665 LUBKBQAAWUOYOW-ZOLYEBIHSA-N 286.372 0.336 0 40 CCAB O=C(CC[C@H]1N=C(O)N(Cc2ccco2)C1=O)NC1CC1 36589727 LCWGGNIIWMJEQK-LLVKDONJSA-N 291.307 0.963 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)N[C@H]2C=CCCC2)C1 225696285 MJNSLCBPRUGQIH-QWRGUYRKSA-N 272.370 0.924 0 40 CCAB COCCc1nsc(N2C[C@@H](C(N)=O)CC[C@@H]2C)n1 195575001 ZTXQTVCOYPWRCF-IUCAKERBSA-N 284.385 0.817 0 40 CCAB C[C@@H](O)CN1CCC(CNCCCS(C)(=O)=O)CC1 69601574 OISMSKZHGXBPMQ-GFCCVEGCSA-N 292.445 0.104 0 40 CCAB Cc1c(C(=O)N[C@]2(C(=O)O)CCSC2)cnn1C 43508575 RKCLSUUEQQFNSI-LLVKDONJSA-N 269.326 0.419 0 40 CCAB CCC(C)(C)NS(=O)(=O)c1nnc(NC(C)=O)s1 222959327 IZVKWHSZBCXVKC-UHFFFAOYSA-N 292.386 0.963 0 40 CCAB CCNS(=O)(=O)c1nnc(NC(=O)CC)s1 225771449 AHGKXKAWYCRZCJ-UHFFFAOYSA-N 264.332 0.185 0 40 CCAB O=C(NN1CCCCC1=O)[C@H]1NCCc2ccccc21 195543382 GOMQFINMRLZCOF-AWEZNQCLSA-N 273.336 0.917 0 40 CCAB CC[C@H]1C(=O)N(CC)CCN1S(=O)(=O)C1CC1 335819043 YWTCKAVVIGQHOS-JTQLQIEISA-N 260.359 0.421 0 40 CCAB COc1ncnc2c1CCN(C(=O)N(C)C)CC2 96058752 IRDYTQISCJDDCM-UHFFFAOYSA-N 250.302 0.567 0 40 CCAB O=C(O)CCN[C@@H]1CC(=O)N(c2ccccc2)C1=O 95481374 NCXSZKSXKZAIDF-SNVBAGLBSA-N 262.265 0.383 0 40 CCAB CN(C)[C@@H](CNC(=O)C1CNC1)c1ccc(F)cc1 257238840 HMSVJCRIVTUMRV-ZDUSSCGKSA-N 265.332 0.764 0 40 CCAB CC(=O)N1CCN(C2CCCCC2)C[C@H]1C(N)=O 257331383 XSPVSMKVWFITKG-LBPRGKRZSA-N 253.346 0.337 0 40 CCAB CCN1CC[C@H]2[C@H](C1)OCCN2S(=O)(=O)C1CC1 252485399 GTXMWJVXHKIYMF-RYUDHWBXSA-N 274.386 0.274 0 40 CCAB CNS(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)NC 255188776 LOHCSOJMZPZADK-UHFFFAOYSA-N 298.773 0.156 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)c1cc2n(n1)CCCO2 90626826 ZXXCTBDFQRWNOX-SNVBAGLBSA-N 279.296 0.443 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(C(=O)c2ccccn2)C1 585275678 IAZQFIPSILNILR-HNNXBMFYSA-N 291.351 0.575 0 40 CCAB COCCN1C[C@H](C(=O)NCc2ccco2)CC1=O 45263050 BYMLUNQDGRGHSX-SNVBAGLBSA-N 266.297 0.391 0 40 CCAB O=C(NC[C@@H](O)c1ccoc1)C(=O)Nc1ccon1 75171918 JAIWKUCRNFAMNC-MRVPVSSYSA-N 265.225 0.056 0 40 CCAB CS(=O)(=O)NCCOC(=O)c1ccccc1F 83987559 LVCGCDCTNYPJBT-UHFFFAOYSA-N 261.274 0.532 0 40 CCAB COc1cccc(OCC(=O)N2CCOC[C@@H]2CO)c1 85469565 PWUXEIGTJZXQMT-NSHDSACASA-N 281.308 0.294 0 40 CCAB Cc1cc(C)nc(-n2[nH]c3[nH]c4c(c(=O)c3c2=O)CCC4)n1 14607085 XHLFGSRZBXQVOM-UHFFFAOYSA-N 297.318 0.903 0 40 CCAB Cc1nc2ncc(C(=O)N3CCN(C)CC3)c(C)n2n1 14608469 ZTPOCWKFZSXHHB-UHFFFAOYSA-N 274.328 0.129 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)c1ccccc1 17332644 CSIPBPJPWGKKJC-UHFFFAOYSA-N 256.327 0.490 0 40 CCAB CCCC(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 19501090 HPTAMMBMTKCEST-SNVBAGLBSA-N 278.356 0.952 0 40 CCAB Cn1ncc(N2CCC(C(=O)O)CC2)c(Cl)c1=O 19690030 GDWQDGGNFMQXMH-UHFFFAOYSA-N 271.704 0.735 0 40 CCAB CNC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 19930426 HEVHUXZRQDSPAV-UHFFFAOYSA-N 282.365 0.806 0 40 CCAB CC(=O)N/C(=C/c1ccccc1)C(=O)N[C@@H](C)C(=O)O 6425617 REDPLVIOXBHSRP-KWINOFQJSA-N 276.292 0.753 0 40 CCAB Cn1cc(C(=O)N2CCC[C@H](Oc3ccncn3)C2)nn1 575607330 ZYKAWQFSGIEACV-JTQLQIEISA-N 288.311 0.289 0 40 CCAB O=C([C@H]1CCCN(c2ncncc2F)C1)N1CCOCC1 1888844538 FWCQNVGHYMRMKS-NSHDSACASA-N 294.330 0.691 0 40 CCAB Cc1nn(C)c(C)c1CN(C)C(=O)CCC(=O)O 36624019 MTYFOSXOMIBWMA-UHFFFAOYSA-N 253.302 0.860 0 40 CCAB CNC(=O)[C@H]1C[C@@]2(CO1)CN(Cc1nccs1)CCO2 2056226636 WPKAYXLZNSDQKR-MFKMUULPSA-N 297.380 0.249 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)N1CCC(F)(F)C1 2087130517 MKDFNDMJKSVQNM-UHFFFAOYSA-N 272.251 0.875 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)C3CC(C)C3)C[C@H]2N1C 1565550489 ALHVHGCRTUEAFB-KAKVVRBNSA-N 279.384 0.310 0 40 CCAB C=CCn1ccn(-c2ccc3c(c2)OCCO3)c(=O)c1=O 22726113 SIZOXSKOLOKWOX-UHFFFAOYSA-N 286.287 0.956 0 40 CCAB O=C(c1ccc2c(c1)OCO2)N1CC(Nc2cccnn2)C1 585149056 SYOYFLKYZARPGX-UHFFFAOYSA-N 298.302 1.142 0 40 CCAB Cc1c(C(=O)NS(C)(=O)=O)cnn1-c1ccccc1 40543907 OPIMURIKAAFRQA-UHFFFAOYSA-N 279.321 0.870 0 40 CCAB Cn1nnc(NC(=S)NC(=O)c2ccccc2Cl)n1 558166 ANXBRZSHHGODPR-UHFFFAOYSA-N 296.743 0.990 0 40 CCAB NC(=O)[C@H]1CCCN1Cc1ncn(-c2ccccc2)n1 92793524 DWJODICXFUITBL-GFCCVEGCSA-N 271.324 0.717 0 40 CCAB C[C@]1(C(=O)N2CCN(Cc3cccnc3)CC2)CCCN1 79517826 JRNMJTIKOKIPKM-MRXNPFEDSA-N 288.395 0.868 0 40 CCAB CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H]1CCCC1=O 1589153 VOOHVJCBXIQONP-SNVBAGLBSA-N 299.323 0.357 0 40 CCAB COC(=O)C1=NN(C(=O)c2cccnc2)[C@@](C)(O)C1 4018069 PGYAIFSHLHDBDL-LBPRGKRZSA-N 263.253 0.165 0 40 CCAB CCCn1ccnc1SCc1nc(N)nc(N)n1 12531828 NMLYHQLCCHRMSV-UHFFFAOYSA-N 265.346 0.935 0 40 CCAB C[C@H](C(=O)NCC(=O)Nc1cn[nH]c1)N1CCCCCC1 95404158 WTLGHFQLYUQOPI-LLVKDONJSA-N 293.371 0.729 0 40 CCAB O=C(O)c1csc(NC(=O)c2cnccn2)n1 26423456 DXWYCFAGBNOQGD-UHFFFAOYSA-N 250.239 0.884 0 40 CCAB O=C(CN(C(=O)[C@@H]1C[C@H]2CC[C@H]1O2)C1CC1)NC1CC1 108080417 IQTSPODEECFJHJ-JHJVBQTASA-N 278.352 0.824 0 40 CCAB O=C(C1CCC(Cn2cnnn2)CC1)N1CCOCC1 44892448 DRDKQFNJHJHJAJ-UHFFFAOYSA-N 279.344 0.338 0 40 CCAB C[C@H]1CN(C(=O)N[C@H]2CCCCNC2=O)CCO1 44967950 XQBNQVBOTKXVFG-UWVGGRQHSA-N 255.318 0.085 0 40 CCAB Cc1ncc(CN2CCC3(CC2)CNC(=O)C3)cn1 108528409 XNTFWCVQBGFELY-UHFFFAOYSA-N 260.341 0.887 0 40 CCAB COC(=O)COc1cccc(NC(=O)CN(C)C(C)=O)c1 24953373 NHDNZLRPNYPZJH-UHFFFAOYSA-N 294.307 0.655 0 40 CCAB COC(=O)CNC(=O)COC(=O)COc1ccccc1F 2636204 JUKSQAAKFNBYAP-UHFFFAOYSA-N 299.254 0.037 0 40 CCAB C[C@@H](C(=O)NC(C)(CO)CO)N1CCCCCC1 97108756 PRCNRWCJMMZDAV-NSHDSACASA-N 258.362 0.110 0 40 CCAB CC(C)CN1C[C@@H](C(=O)NCCN2CCOC2=O)CC1=O 65385462 BVSJCHSVPZTYJB-NSHDSACASA-N 297.355 0.059 0 40 CCAB COC(=O)[C@H]1ON2CCCC[C@H]2[C@]1(O)C(F)(F)F 5209711 PQDZZAOOAKREIL-LKEWCRSYSA-N 269.219 0.621 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)[C@@H](C)n1cccn1 65449503 HOAWRRCKIOAQKS-NWDGAFQWSA-N 266.345 0.281 0 40 CCAB C[C@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)[C@H]1CCCO1 65440796 XSNLBIMSNZTEND-GARJFASQSA-N 290.385 0.094 0 40 CCAB CCCN1CCN(CCN2C(=O)NC(C)(C)C2=O)CC1 65610096 QCERWODMYXDKIW-UHFFFAOYSA-N 282.388 0.344 0 40 CCAB Cc1cc(C)n(CC(=O)N2N=CC[C@]2(O)C(F)(F)F)n1 6527865 CYENBFQIXVYYBV-JTQLQIEISA-N 290.245 0.969 0 40 CCAB Cc1nnc(N2CCN(c3ccccn3)CC2)[nH]c1=O 9305992 XEFCQNPTXPECTG-UHFFFAOYSA-N 272.312 0.195 0 40 CCAB c1ncn(CCN2CCC(OC[C@H]3CCCO3)CC2)n1 83408768 OIQBOFXHYGJBIF-CQSZACIVSA-N 280.372 0.938 0 40 CCAB COC(=O)CNc1ccc(NCC(=O)OC)cc1 65748433 RJHLVDGCAHCXSD-UHFFFAOYSA-N 252.270 0.856 0 40 CCAB in-vitro COC[C@@H]1CCOC12CN(C(=O)c1cnccn1)C2 306133748 MUIWEPUZZVELAW-JTQLQIEISA-N 263.297 0.354 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)COC2CCCC2)CC1 70011559 IYZUVLQGIFIELC-ZDUSSCGKSA-N 284.400 0.861 0 40 CCAB O=C(CCOc1ccccc1)NCC(=O)Nc1cn[nH]c1 69518798 AAPCMLYJZLHGLD-UHFFFAOYSA-N 288.307 0.934 0 40 CCAB Oc1nncc(N2CCN(c3ncccn3)CC2)c1Cl 9741285 LHACHIQKFYLGJN-UHFFFAOYSA-N 292.730 0.952 0 40 CCAB CCNC(=O)CN1C(=O)N[C@@](C)(CCC(C)C)C1=O 8885912 VGSXDHOUDAMCLK-ZDUSSCGKSA-N 269.345 0.869 0 40 CCAB CC(CO)(CO)NC(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1 97098131 SJFWERONVLIZER-ZJUUUORDSA-N 285.290 0.928 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 72279653 RDZMGSQDXDIGAK-CYBMUJFWSA-N 294.399 0.883 0 40 CCAB CCn1cc(NC(=O)C(=O)N2CCOC(C)(C)C2)cn1 89306081 GYRFYDFFNNDLHY-UHFFFAOYSA-N 280.328 0.479 0 40 CCAB CN(Cc1ccccn1)C(=O)[C@@H]1CN[C@@H]2CCO[C@@H]2C1 306131082 JWAVHPRIXQPIOP-IACUBPJLSA-N 275.352 0.807 0 40 CCAB COc1ccc(C(=O)N(C2CC2)[C@H]2CC(=O)NC2=O)cc1 69615397 MICYMHNRMSVXPX-LBPRGKRZSA-N 288.303 0.715 0 40 CCAB O=C(CN1C(=O)CCC1=O)NCc1cnn2ccccc12 75162822 COEVMHJLUUGSKU-UHFFFAOYSA-N 286.291 0.100 0 40 CCAB CC(=O)N1CCN(c2ccc(-n3cnnc3)cc2)CC1 45957325 VWTRRWLKZSYAGU-UHFFFAOYSA-N 271.324 0.936 0 40 CCAB COC(=O)Cc1nn(CC(=O)OC)c(=O)c2ccccc12 41107418 HXBGUERUQFHEQB-UHFFFAOYSA-N 290.275 0.285 0 40 CCAB CN(C)c1ccnc(CNC(=O)c2ccncc2)n1 96121023 ANEWXTFNLRRPGQ-UHFFFAOYSA-N 257.297 0.868 0 40 CCAB C[C@@](CO)(NCCS(C)(=O)=O)C1CCCCC1 96420053 IKTZZVCYLGVNKI-LBPRGKRZSA-N 263.403 0.952 0 40 CCAB c1cc(NC2CCOCC2)nc([C@H]2COCCN2)n1 96218756 ACBONWUSZOEKKB-LLVKDONJSA-N 264.329 0.728 0 40 CCAB CC1=N[C@@]2(CC[C@@H]3CN(c4ncccn4)C[C@@H]32)C(=O)N1C 96261401 ARPSUQCZSVNDBB-TYNCELHUSA-N 285.351 0.952 0 40 CCAB O=C(O)CN1CCO[C@H]2[C@@H]1CC[C@@H]2COc1ncccn1 96250107 SZOQXYYGRFYPCR-NTZNESFSSA-N 293.323 0.419 0 40 CCAB CO[C@H]1CN(C(=O)c2ncc[nH]2)CC[C@@]12CCCO2 257205998 BBKZEAQYEVTYSY-GWCFXTLKSA-N 265.313 0.820 0 40 CCAB Cc1cnc([C@H]2CN(C(=O)c3cnccn3)CCO2)cn1 257255769 KITSTEFJISMMDR-CYBMUJFWSA-N 285.307 0.789 0 40 CCAB COCCC(=O)N1CC[C@H](c2ncc(CN(C)C)[nH]2)C1 257230244 GBLFQYRPQCPECM-NSHDSACASA-N 280.372 0.824 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)c1ccccc1F 253401220 MQAGBFDMRHJKJX-UHFFFAOYSA-N 287.254 0.899 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ccnnc1 257201538 AHZXKKIKUWWHNN-LLVKDONJSA-N 273.296 0.722 0 40 CCAB O=C(Nc1cc(-n2cccn2)ncn1)c1ncccn1 90614200 PSMWEVXUFYEKGR-UHFFFAOYSA-N 267.252 0.705 0 40 CCAB CCCCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2 575403599 HORSWYVMOSCOSW-LBPRGKRZSA-N 297.399 0.176 0 40 CCAB COC(=O)CNCCN1C(=O)c2ccccc2C1=O 68675268 UGCGCCCJCIZTEI-UHFFFAOYSA-N 262.265 0.045 0 40 CCAB CC(C)CN1C(=O)CO[C@@H](C(=O)O)[C@@H]1c1cncn1C 90166552 OCGPLMWIQLKEJI-NWDGAFQWSA-N 281.312 0.429 0 40 CCAB O=C1CC[C@@H](NC(=O)c2cc3ccccc3o2)C(=O)N1 89755965 FQTWRTCTQMITLG-SECBINFHSA-N 272.260 0.968 0 40 CCAB Cn1nncc1CNC[C@@H](O)c1ccc(F)c(F)c1 89741148 YJPGZRZOIZDLEC-GFCCVEGCSA-N 268.267 0.917 0 40 CCAB COC(=O)OC[C@@]12CC[C@@H](O1)[C@]1(C)C(=O)OC[C@H]21 13144001 IFAZIEWKNBBMEJ-JTRYMVSWSA-N 256.254 0.880 0 40 CCAB Cc1cc(C)n(CCNC(=O)C(=O)Nc2ccncc2)n1 13734346 HFHUEEQJXBWTLJ-UHFFFAOYSA-N 287.323 0.650 0 40 CCAB CN(C)c1ccc(CCNC(=O)C(=O)NC2CC2)cc1 11693735 CWVYHNDSRVTEJQ-UHFFFAOYSA-N 275.352 0.690 0 40 CCAB Cc1nnc(NC(=O)[C@H]2CCS(=O)(=O)C2)s1 14671173 DFXIAKLBWLXBEO-LURJTMIESA-N 261.328 0.220 0 40 CCAB O=C(CN1CCC[C@H]1C(=O)O)NCCc1ccccc1 35302061 OCCBOAYYWJJSSI-ZDUSSCGKSA-N 276.336 0.894 0 40 CCAB CC(=O)N1CCC(C(=O)N2CC[C@H](c3ncon3)C2)CC1 245053667 PFRPGQAIPJASEI-LBPRGKRZSA-N 292.339 0.644 0 40 CCAB CN1C[C@]2(CCN(Cc3ccncc3)C2)COCC1=O 2037981201 ZCZSGSMFSZNDET-HNNXBMFYSA-N 275.352 0.762 0 40 CCAB O=C1CC[C@H](NC(=O)CCCc2ccccc2)C(=O)N1 89755711 DGBGPMUPJVPREY-LBPRGKRZSA-N 274.320 0.931 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@H]1C[C@@H](O)[C@@H]2OC[C@@H]1O2 100230663 ZZHVKCJVSZPUAH-BBGACYKPSA-N 275.260 0.157 0 40 CCAB N[C@H]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 50242439 JUPZVMYCFSRXCB-VIFPVBQESA-N 262.281 0.687 0 40 CCAB COCCn1nc(C(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1=O 40467767 ZBLILFDLXVONAO-QWRGUYRKSA-N 295.339 0.139 0 40 CCAB CC(C)(C)n1cc(CNCCCNS(C)(=O)=O)cn1 51187393 ODXMAHXHKIFJDO-UHFFFAOYSA-N 288.417 0.667 0 40 CCAB Cc1cc(N2CCN([C@@H](C)C(=O)O)CC2)nc(C)n1 51659128 PMHDQJWMAVRLHK-JTQLQIEISA-N 264.329 0.689 0 40 CCAB NS(=O)(=O)c1cc(C(=O)O)sc1Br 37421201 NQEBGFJRWNZOHK-UHFFFAOYSA-N 286.128 0.856 0 40 CCAB in-vitro CC[C@@H](CO)NC(=O)c1nc(-c2ccccn2)no1 12409251 PUMQVAPERQCHOV-QMMMGPOBSA-N 262.269 0.632 0 40 CCAB C[C@H]1COCCN1C1=NS(=O)(=O)c2ccccc21 78399898 KSPOBGHTJWPNLQ-VIFPVBQESA-N 266.322 0.856 0 40 CCAB COC(=O)C[C@H](C)NC(=O)COc1cccc(C(N)=O)c1 78394428 WBMNNJNCNHMUSL-VIFPVBQESA-N 294.307 0.232 0 40 CCAB COCCN1CCN(Cc2cnn(C)c2)C[C@@H]1C 78771176 HRXZNJLSDRJSBY-LBPRGKRZSA-N 252.362 0.573 0 40 CCAB O=C(Nc1nncs1)c1ccc(-n2cnnn2)cc1 22704841 SUEXZIZWZMTPBI-UHFFFAOYSA-N 273.281 0.766 0 40 CCAB COc1ccc(-n2c(N)cc(=O)[nH]c2=O)c(OC)c1 1452736 BLGKPSHEVZOWDX-UHFFFAOYSA-N 263.253 0.125 0 40 CCAB COCCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 4498299 UTXWDWXSYPRILC-UHFFFAOYSA-N 289.335 0.589 0 40 CCAB C/C(=C\C(=O)NCCN1CCN(C)CC1)C1CC1 55095452 YPTBWHZWPZLGFC-VAWYXSNFSA-N 251.374 0.706 0 40 CCAB NC(=O)CN1CCC(NC(=O)c2cc(F)cc(F)c2)CC1 24830197 GXBWKNLRUGBZFS-UHFFFAOYSA-N 297.305 0.644 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[C@H]1C=CCC1 25023447 QGBAQZMTABVACU-WDEREUQCSA-N 280.324 0.233 0 40 CCAB O=C(O)/C=C/C(=O)NC[C@@H]1COc2ccccc2O1 35084841 AYQPUBDBFWSNPV-VUHVRTRXSA-N 263.249 0.583 0 40 CCAB COC(=O)N[C@H](C(=O)c1ccccc1)N1CCOCC1 26770655 XKCAVAJHSHJINZ-ZDUSSCGKSA-N 278.308 0.884 0 40 CCAB CCN1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1 27270659 ZPAHDTLTBCTMCR-SNVBAGLBSA-N 279.392 0.218 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccc(O)cc1 100352336 PLPBLVNPQQLOAN-BJDJZHNGSA-N 275.260 0.985 0 40 CCAB O=C(O)[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 100717012 CNZAUKZNFCYPHT-PDGWUYKLSA-N 299.120 0.699 0 40 CCAB C[C@H](C(=O)NCCc1ccccn1)S(C)(=O)=O 44936734 HKYMIOQCJWBTIT-SECBINFHSA-N 256.327 0.173 0 40 CCAB Cc1cc(NC(=O)Cn2cnc3ncccc3c2=O)no1 58381292 RWMUZATVRXRGQP-UHFFFAOYSA-N 285.263 0.727 0 40 CCAB COc1cc(OC)c(C(=O)OCC(=O)N(C)C)cc1OC 3397694 BVJBNZIJSLGSDD-UHFFFAOYSA-N 297.307 0.957 0 40 CCAB C[C@@H]1CCCN(CCNC(=O)[C@@H](C)n2cncn2)C1 46880522 XPHIHSRGOBNVIZ-VXGBXAGGSA-N 265.361 0.687 0 40 CCAB COCC(=O)N[C@H](C(=O)N[C@H](CCO)C(C)C)C(C)C 84622375 ZFMDRJIZRIPSBE-YPMHNXCESA-N 288.388 0.297 0 40 CCAB Cc1cc(C(=O)NCCNC(=O)c2ccoc2)no1 49119071 LOWADOSACJUINL-UHFFFAOYSA-N 263.253 0.736 0 40 CCAB CC1(C)C(C(=O)NCCc2nc(N)no2)C1(C)C 95406982 ZWBJUMDHNAALRO-UHFFFAOYSA-N 252.318 0.993 0 40 CCAB CCc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 14134547 ZHALINJNRADDRA-UHFFFAOYSA-N 273.292 0.738 0 40 CCAB Cn1nc(C(=O)Nc2cccc(-n3cnnn3)c2)ccc1=O 6879176 GKCRHUZFPWFLAZ-UHFFFAOYSA-N 297.278 0.008 0 40 CCAB CCCNC(=O)NC(=O)Cn1cnc2sccc2c1=O 7495140 YIGAXIMAYKPBTP-UHFFFAOYSA-N 294.336 0.694 0 40 CCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)O 22214375 OGMBHZHYUKIGDU-SNVBAGLBSA-N 286.353 0.877 0 40 CCAB CN(CCCN1CCCC1=O)CC1CCN(CCO)CC1 71871569 KOFJYQAAMUHZCZ-UHFFFAOYSA-N 297.443 0.635 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2cc(C)on2)CC1 71881017 ICUJBRGZBHZYGC-NSHDSACASA-N 267.329 0.512 0 40 CCAB CN(CC(=O)O)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 96598122 ODNQMDINADVDGL-GFCCVEGCSA-N 290.319 0.578 0 40 CCAB Cc1ccc(S(=O)(=O)NC2(C(N)=O)CC2)cc1 84160261 BDXRSWLFIOHQGB-UHFFFAOYSA-N 254.311 0.291 0 40 CCAB Cc1ccc(C(=O)NC[C@@H](C)N2CCCC2)c(=O)[nH]1 75123875 SPXIKBJVSITCPW-LLVKDONJSA-N 263.341 0.897 0 40 CCAB CCOC(=O)CN(C)CCCS(=O)(=O)C(C)C 89983710 ZYESSDLVKIMKTC-UHFFFAOYSA-N 265.375 0.695 0 40 CCAB O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CCn1cncn1 261588710 KHQBXIZPAPAXHU-SRVKXCTJSA-N 264.329 0.996 0 40 CCAB O=C(O)[C@@H](O)[C@H](O)C(=O)Nc1ccccc1Cl 34444055 HTYXHPJKEKGNAG-YUMQZZPRSA-N 259.645 0.085 0 40 CCAB COc1ccc(C)cc1-n1c(=O)[nH]cc(C(=O)O)c1=O 78401851 YAUGSXVWPGZESK-UHFFFAOYSA-N 276.248 0.541 0 40 CCAB Cc1cnc(C[C@H]2COCCN(C(=O)C3CNC3)C2)cn1 72388205 STVLTOYYXKXWIL-GFCCVEGCSA-N 290.367 0.022 0 40 CCAB COc1ccc(C(=O)N2CCNCC2)c(OC)c1OC 32126558 RSGDCVBOCSMOCN-UHFFFAOYSA-N 280.324 0.758 0 40 CCAB O=S1(=O)C[C@@H](NCc2cccc(F)c2)[C@@H](O)C1 37692748 VXFKOMXQJQZCMW-MNOVXSKESA-N 259.302 0.073 0 40 CCAB Cc1nc(NCC[S@@](C)=O)cc([C@@H]2CN(C)CCO2)n1 72387888 LOBQMOHBCZJJSJ-YUNKPMOVSA-N 298.412 0.579 0 40 CCAB Cc1cccc(CN2CC[C@@H](CN)S2(=O)=O)c1 222536553 SFVJRFCMCVOZAI-LBPRGKRZSA-N 254.355 0.858 0 40 CCAB COC(=O)CCNC(=O)CCNC(=O)c1ccc(C)cc1 41097892 FXASXIJKTQHIOW-UHFFFAOYSA-N 292.335 0.794 0 40 CCAB CCO[C@@H]1C[C@](O)(CNC(=O)Cc2ccn(C)n2)C1(C)C 191741925 LAENIPTWFVNBHC-DOMZBBRYSA-N 295.383 0.645 0 40 CCAB Cc1cnc(C)c(N(C)C[C@@H](O)CN2CCN(C)CC2)n1 225505737 ZVKYEAGYTCAHJB-CQSZACIVSA-N 293.415 0.138 0 40 CCAB c1cnc(NC[C@@H]2CO[C@@]3(CNCCOC3)C2)nc1 96078463 VTVNUXWALIEMIR-DGCLKSJQSA-N 264.329 0.284 0 40 CCAB CN1CCO[C@@]2(COCCN(c3ncccn3)C2)C1 96228928 SLKRXNMVKDLXHC-ZDUSSCGKSA-N 264.329 0.014 0 40 CCAB CCC(=O)Nc1ccc(CC(=O)NCC(=O)O)cc1 236804285 MIEKLKPKEGEJSG-UHFFFAOYSA-N 264.281 0.778 0 40 CCAB O=S1(=O)CC[C@@H](n2nnnc2-c2ccco2)C1 95116764 IELIHSPZTCKWJP-SSDOTTSWSA-N 254.271 0.293 0 40 CCAB COCC(=O)NC[C@H]1CN(C(C)C)Cc2cncn21 248025993 WGQGHZDZMBNLBY-LBPRGKRZSA-N 266.345 0.411 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(CN)CO 242620218 PYTQDOJNELBUHW-MCIONIFRSA-N 283.393 0.833 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2ncoc2C)[C@H]1O 257279069 OEWXUMPOKRSISO-FXPVBKGRSA-N 254.286 0.641 0 40 CCAB COCC(=O)N1CCC[C@H](c2ncc(C(N)=O)c(C)n2)C1 257207413 BHQRPLWEHIMAKA-JTQLQIEISA-N 292.339 0.236 0 40 CCAB COc1ccc(OCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cc1 257333081 YABIXENXPARJIW-ZIAGYGMSSA-N 294.351 0.207 0 40 CCAB CN(C)CCCC(C)(C)NC(=O)c1cccn2nnnc12 585141302 SGONPDWXYXVYET-UHFFFAOYSA-N 290.371 0.975 0 40 CCAB Cn1nccc1/C=C/C(=O)N1CCC[C@@H](C(=O)O)C1 37436014 MSDRBPJYDNKIFB-ORAHPGNNSA-N 263.297 0.757 0 40 CCAB Cc1csc(S(=O)(=O)[C@H](C)C(=O)N(C)C)n1 49101104 GTKXWTOXLPMPQB-SSDOTTSWSA-N 262.356 0.702 0 40 CCAB CCN1CCN(Cc2nnnn2C(C)(C)C)CC1 19367202 ATHCMIKVAJTWEQ-UHFFFAOYSA-N 252.366 0.566 0 40 CCAB CCN(C)[C@H](C)C(=O)Nc1cccc(S(N)(=O)=O)c1 80112178 KFRSCEAXJKJEHJ-SECBINFHSA-N 285.369 0.613 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1 83830052 GABFQQNKBUROGM-JTQLQIEISA-N 288.311 0.371 0 40 CCAB NC(=O)c1cnc(NC(=O)C[C@@H]2CCCO2)s1 97366211 LYTUYTYUVLEOTE-LURJTMIESA-N 255.299 0.750 0 40 CCAB Nc1cccc(S(N)(=O)=O)c1Br 142057539 PMWYAISLGVKWNX-UHFFFAOYSA-N 251.105 0.679 0 40 CCAB CO[C@H]1[C@H](CNC(=O)c2ccon2)COC[C@H]1OC 1615130967 UFMZRLBUWQLBOV-IEBDPFPHSA-N 270.285 0.081 0 40 CCAB CNC(=O)c1c(O)[nH]c2cc(OC)c(OC)cc2c1=O 18209725 VPJMEJNEXQUCDV-UHFFFAOYSA-N 278.264 0.611 0 40 CCAB biogenic O=C(Cc1cccc(F)c1)NCCN1CCOCC1 19934976 BAVYQOCQIULZNH-UHFFFAOYSA-N 266.316 0.817 0 40 CCAB Cc1nc(C)n(CCC(=O)N[C@@H]2CCCOC2)n1 19286012 NGPFEIDHKRCNAI-LLVKDONJSA-N 252.318 0.580 0 40 CCAB COC[C@@H](C)Nc1ccnc2c1c(=O)n(C)c(=O)n2C 22767781 JVSNXKIOMMCTRX-MRVPVSSYSA-N 278.312 0.079 0 40 CCAB Cc1ccc(C(=O)OCc2nc(N)nc(N(C)C)n2)cn1 23519356 SBTCIFMKJCGYKT-UHFFFAOYSA-N 288.311 0.580 0 40 CCAB Cc1cccc(O[C@H]2CCN(C(=O)N3CCNC3=O)C2)n1 238965719 YXZJCQHPETXQID-NSHDSACASA-N 290.323 0.988 0 40 CCAB COC[C@H]1CN(C(=O)c2cc[nH]n2)Cc2cn(C)nc21 1146835549 CPTOHJTVEWDWKH-SNVBAGLBSA-N 275.312 0.529 0 40 CCAB CO[C@@H]1COC2(CCN(C(=O)c3ncn(C)n3)CC2)C1 1565548910 ISGGTLNQBRHCPE-JTQLQIEISA-N 280.328 0.225 0 40 CCAB CC(=O)N1c2ccccc2[C@@]2(O)NC(=S)N(C)[C@@H]12 141024 YHDNSGJWWLLXGY-JQWIXIFHSA-N 263.322 0.344 0 40 CCAB CC(C)c1nccc(N2CC(C(=O)N3CCOCC3)C2)n1 2298041251 NAVGBEAZVBFKKS-UHFFFAOYSA-N 290.367 0.895 0 40 CCAB C[C@@H]1CN(CCCNC(=O)c2cnccn2)C[C@@H](C)O1 40511963 XKAAUIIYSXFNFF-VXGBXAGGSA-N 278.356 0.706 0 40 CCAB CCOc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 344019 BXTMOOUVMOFGQA-KCJUWKMLSA-N 267.281 0.649 0 40 CCAB COc1ccccc1NC(=O)C[C@H]1NCCNC1=O 537158 JNANEAQYBBOYRS-SNVBAGLBSA-N 263.297 0.112 0 40 CCAB COC(=O)[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 57240 VVKAGQHUUDRPOI-NWDGAFQWSA-N 279.292 0.931 0 40 CCAB COc1ccccc1S(=O)(=O)N1CC[C@@H](C(=O)O)C1 62120002 ZQMUWFLIBDOPGT-SECBINFHSA-N 285.321 0.790 0 40 CCAB O=c1[nH]cnc2nc(I)[nH]c12 8627299 GNQUJXHAPAXWBJ-UHFFFAOYSA-N 262.010 0.251 0 40 CCAB CCCCNC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 26938067 QGQGFKNCXFBHBG-LFSVMHDDSA-N 276.336 0.710 0 40 CCAB COCC(=O)NC[C@@H]1CN(c2ccc(F)cc2)C(=O)O1 9069907 IOYUTGWZOMSFPK-LLVKDONJSA-N 282.271 0.914 0 40 CCAB NC(=O)[C@@H]1C[C@@H](O)CN1CCSc1ccccc1 110600981 PELHMWISLKHRDT-PWSUYJOCSA-N 266.366 0.699 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)c1 107286513 JLLVBFFHNXHJDI-SUNKGSAMSA-N 295.335 0.565 0 40 CCAB COC[C@H](C)N(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1 48273423 POQOCDNHHWMPCP-UWVGGRQHSA-N 278.374 0.097 0 40 CCAB CN(C)c1ncccc1CNC(=O)[C@@H]1CCC(=O)NC1 48228875 RKHGZQXOARMWAB-LLVKDONJSA-N 276.340 0.290 0 40 CCAB Cn1ncc(NCc2cc[nH]n2)c(Br)c1=O 95396192 NDYYAVQTMZTYOA-UHFFFAOYSA-N 284.117 0.878 0 40 CCAB CCCCN(C)S(=O)(=O)N1CCC[C@H](C(N)=O)C1 58248167 ZKWFGFUZQHWFCX-JTQLQIEISA-N 277.390 0.160 0 40 CCAB CCO[C@H](C)C(=O)NCc1ccnc(N2CCOCC2)c1 44939724 VMBGFRYSADFOAC-GFCCVEGCSA-N 293.367 0.959 0 40 CCAB CC[C@@](C)(NC(=O)CNC(C)=O)C(=O)NC1CCCCC1 2494360 PNVRMQYAUXPYHN-OAHLLOKOSA-N 297.399 0.856 0 40 CCAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@@H]12 11616574 HGGAKXAHAYOLDJ-GTIQIQKJSA-N 285.321 0.374 0 40 CCAB CS(=O)(=O)N1C[C@]2(CCNC2)c2ncccc21 306123890 AZQYSZSCSNRMDB-LLVKDONJSA-N 253.327 0.092 0 40 CCAB Nc1cc(=O)[nH]c(=O)n1-c1ccc(F)c(Cl)c1 3866560 XRCOUFPHGPNJKY-UHFFFAOYSA-N 255.636 0.901 0 40 CCAB O=C(CSc1ncn[nH]1)NC(=O)NCc1ccccc1 6104655 OEPPABQXHRMOQH-UHFFFAOYSA-N 291.336 0.923 0 40 CCAB CN(C)c1cc(CNS(N)(=O)=O)c2ccccc2n1 72304094 NATUJHZPVNQERU-UHFFFAOYSA-N 280.353 0.594 0 40 CCAB Cc1nc(N2CCN(C=O)CC2)nc2c1C(=O)C[C@H](C)C2 5274895 LILHSJHYRRJFIP-SNVBAGLBSA-N 288.351 0.828 0 40 CCAB CC(C)(C)NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 6359795 BHPGSTQNFGAYLA-NXEZZACHSA-N 264.325 0.852 0 40 CCAB O=C1CCCN1CC[P@](=O)(O)CN1CCOCC1 19730782 PGZKWWJLKZYSDN-UHFFFAOYSA-N 276.273 0.169 0 40 CCAB C[C@@](O)(CNC(=O)CCCOc1ccccc1)C(=O)O 90275183 ICVKDCNFMJJVNU-CQSZACIVSA-N 281.308 0.797 0 40 CCAB CN1CCC[C@H]1C(=O)N1CCCN(c2cccnn2)CC1 71871678 CZBBHKYGODLKSG-ZDUSSCGKSA-N 289.383 0.610 0 40 CCAB COCCc1noc(CN2CCN(C[C@@H](C)O)[C@H](C)C2)n1 71864639 AXPSOBBUXGFSPC-VXGBXAGGSA-N 298.387 0.145 0 40 CCAB Cc1nc2n(n1)C[C@@H](NCc1nnc(C3CC3)n1C)CC2 71879318 QNFWIYHRJWDBPZ-NSHDSACASA-N 287.371 0.697 0 40 CCAB Cc1nc(CN2CCCN(c3cccnn3)CC2)no1 69875845 LLVRJLANTJBCIF-UHFFFAOYSA-N 274.328 0.880 0 40 CCAB CS[C@H](CO)[C@H](C)NC(=O)CN1CCC[C@H]1C 95445645 HKQDFKHOJSIGQB-OUAUKWLOSA-N 260.403 0.699 0 40 CCAB OCCCSCCNc1ncnc2[nH]ncc12 75584302 KJQMMLODHRKRSF-UHFFFAOYSA-N 253.331 0.880 0 40 CCAB Cc1cnc(C(=O)N2CCO[C@@H](c3nc(C)n[nH]3)C2)cn1 76045062 WTEQYKQVUMPLIT-LLVKDONJSA-N 288.311 0.425 0 40 CCAB O=C(c1n[nH]cc1Br)N1CCOCC1 28232981 ZCMCSNYLGIPYPO-UHFFFAOYSA-N 260.091 0.645 0 40 CCAB CCN(CCOCCO)c1ncnc(N)c1Cl 252485077 GNHIDQJZJRKVOM-UHFFFAOYSA-N 260.725 0.547 0 40 CCAB CCCCS[C@H]1CS(=O)(=O)C[C@@H]1NC=O 217407201 FQHYXCGGGGTMLQ-IUCAKERBSA-N 251.373 0.431 0 40 CCAB C[C@]1(NC(=O)/C=C/c2cccnc2)CCS(=O)(=O)C1 30998335 FXXXSAPYUPLQCS-IHVVCDCBSA-N 280.349 0.788 0 40 CCAB O=S(=O)(NC[C@H](O)Cc1ccccc1)c1cccnc1 70639299 ZWKLNPBWVVOCPT-CYBMUJFWSA-N 292.360 0.964 0 40 CCAB CNc1cc(C2CCN(CC(N)=O)CC2)nc(C)n1 72363775 YPMFILWLMVKXLT-UHFFFAOYSA-N 263.345 0.491 0 40 CCAB CC(=O)N1CCN(Cc2ccccc2)C[C@H]1C(N)=O 72350925 HYDCACDBQSYDTE-ZDUSSCGKSA-N 261.325 0.205 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCN(C2CCCC2)CC1 45753784 XLWKDFCNKNAXCB-NSHDSACASA-N 282.388 0.391 0 40 CCAB CCOCCCNc1nc([C@H]2CC(=O)N(C)C2)cc(=O)[nH]1 72391141 GMNZDNUFXOKTML-JTQLQIEISA-N 294.355 0.554 0 40 CCAB CCS(=O)(=O)c1ccc(N(C)CCO)cc1N 42783760 AAYOGKIAKQTUPQ-UHFFFAOYSA-N 258.343 0.491 0 40 CCAB CC[Sn]1(CC)OC(=O)CC(=O)O1 195999852 GDMNGMIAXMCBGZ-UHFFFAOYSA-L 278.880 0.959 0 40 CCAB Cc1nn(C)cc1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 225899493 QTAOBRKYNICASQ-BDAKNGLRSA-N 251.286 0.712 0 40 CCAB C[C@@H](Cc1ccccc1)CN1CCN(CC(N)=O)CC1 132146590 GTNKOIUHAPZEAC-AWEZNQCLSA-N 275.396 0.968 0 40 CCAB O=C(COCC1CC1)N1CCOC[C@H]1c1ncon1 329246749 RHNXYAOHKFCBCE-JTQLQIEISA-N 267.285 0.396 0 40 CCAB COCCN1CCC2(C1)CN(C(=O)[C@@H]1CCOC1)C2 96202482 XWMOUUXCVWNGJH-GFCCVEGCSA-N 268.357 0.204 0 40 CCAB OCCN1CC[C@]2(C[C@H](Oc3cccnc3)CO2)C1 96072915 QEWXEVJLIQNJRX-KBPBESRZSA-N 264.325 0.686 0 40 CCAB Cc1noc(C)c1C(=O)N[C@@H]1CCc2nnc(C)n2C1 97198483 COTCMCBRWULKQO-SNVBAGLBSA-N 275.312 0.936 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](N)[C@H]1c1ccc2c(c1)OCO2 242701956 WUYKPGAIHJVSNS-VWYCJHECSA-N 255.295 0.253 0 40 CCAB COC[C@H]1CCS(=O)(=O)C12CN(Cc1ccccn1)C2 247814073 ABLIEAGYTVDVMZ-GFCCVEGCSA-N 296.392 0.717 0 40 CCAB CC(=O)N1CCN(Cc2ccccc2F)C[C@H]1C(N)=O 257254217 KCFSJOYEHVCFDF-ZDUSSCGKSA-N 279.315 0.344 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1c1cncc(-c2ncc[nH]2)n1 257323451 WKFIAJNHGDRNIX-NSHDSACASA-N 293.352 0.963 0 40 CCAB O=S(=O)(N1CCCC1)N1CCC(c2cnccn2)CC1 257301159 RXFHDPGQUIOBTQ-UHFFFAOYSA-N 296.396 0.997 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)c2cccnc2)[C@H]1O 257282478 OTXGYYDFVMTLRG-IJLUTSLNSA-N 250.298 0.692 0 40 CCAB O=C(COC[C@H]1CCCO1)N[C@@H]1CCO[C@H]1c1cc[nH]n1 585123872 JIKLVJZCUVBSEP-JTNHKYCSSA-N 295.339 0.552 0 40 CCAB CS(=O)(=O)NC[C@@H]1CN(CC2CCC2)Cc2ccnn21 585112718 UJMMGJRHCVGWQP-CYBMUJFWSA-N 298.412 0.589 0 40 CCAB O=C1CN(C(=O)c2cc(Br)ccc2O)CCN1 28622661 IQAMBHJMGFHODA-UHFFFAOYSA-N 299.124 0.727 0 40 CCAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O 45762536 LNSVSZKEXKZIDS-QMMMGPOBSA-N 285.321 0.829 0 40 CCAB CC(=O)N(C)CC(=O)N1CCCC[C@H]1CCC(=O)O 50921761 RMBCTYOJIYDBIK-NSHDSACASA-N 270.329 0.711 0 40 CCAB CN(Cc1ccsc1)Cc1cc(=O)n(C)c(=O)n1C 56705559 LBHLDECAZSTHNH-UHFFFAOYSA-N 279.365 0.778 0 40 CCAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCOCC1 159580 MNFRXXGOMFQWNH-UHFFFAOYSA-N 279.749 0.403 0 40 CCAB O=C(O)CSc1ccnc(SCC(=O)O)n1 12139034 JHDXLYNYSOSKQD-UHFFFAOYSA-N 260.296 0.830 0 40 CCAB Cc1nc(O)c(C(C)c2c(O)nc(C)[nH]c2=O)c(=O)[nH]1 16363253 QKELRIVHQOWTFQ-UHFFFAOYSA-N 278.268 0.033 0 40 CCAB NCc1nc2ccccc2n1CCN1CCOCC1 19734205 LNRICCUWWFODHA-UHFFFAOYSA-N 260.341 0.827 0 40 CCAB O=c1scnn1Cc1cc(=O)n2ccsc2n1 155215022 RLYHWPDJLVDSNV-UHFFFAOYSA-N 266.307 0.423 0 40 CCAB O=C(c1ccc(OC[C@H]2CCCO2)nc1)N1CC(O)C1 390825929 QPIWKOJICCMVHN-GFCCVEGCSA-N 278.308 0.456 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)c1ccc(F)cc1F 9365460 RSXAJOSABFEIDU-UHFFFAOYSA-N 292.307 0.768 0 40 CCAB CN1CCO[C@@H]2CCN(C(=O)c3cc[nH]c3)CC[C@H]21 1565549295 UGSBJBOYZONJPU-CHWSQXEVSA-N 263.341 0.950 0 40 CCAB CN1CC[C@@]2(CCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1=O 1565546012 QWKNHNFDGNVIPI-OXJKWZBOSA-N 278.352 0.350 0 40 CCAB Cn1c(=O)c2c(nc(Oc3ccccn3)n2C)n(C)c1=O 537344 CADFKCJQFVUSKS-UHFFFAOYSA-N 287.279 0.158 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](Oc2ccncc2)C1 120904011 UFMJTPNERCNKBS-GFCCVEGCSA-N 263.297 0.197 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NC[C@@H]1CCCO1 100001970 QHISLNKQAONDBW-NGDQXYMTSA-N 265.309 0.805 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)[C@H]1CCS(=O)(=O)C1 40510228 ATMWSZYQMAHPHP-ZJUUUORDSA-N 271.338 0.762 0 40 CCAB COC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)N(C)C)C1 40520894 PBZLDNOGPXBERY-WDEREUQCSA-N 271.361 0.531 0 40 CCAB CN1CCC(CNc2nc(N)nc3[nH]ncc23)CC1 32565276 BWSCNWXGVKJOLZ-UHFFFAOYSA-N 261.333 0.689 0 40 CCAB Cc1cccc(C)c1OCCNC(=O)Cn1cnnn1 47024620 UKKYHGMDQXCGNA-UHFFFAOYSA-N 275.312 0.485 0 40 CCAB Cc1c(CNC(=O)c2ccn(CCC(=O)O)n2)cnn1C 12357893 IFIBMULQNQCRRX-UHFFFAOYSA-N 291.311 0.330 0 40 CCAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)c1 257318 MUHIAPVVBHYELA-BKUVIOGVSA-N 285.255 0.828 0 40 CCAB CN(C(=O)NC1CC1)[C@H]1CCC[C@H]1S(C)(=O)=O 79059782 KYGCNOVYSWLZGC-VHSXEESVSA-N 260.359 0.756 0 40 CCAB CC1CCN(C(=O)[C@@H](C)N2CCC(C(N)=O)CC2)CC1 23218052 WPRXYNAWKBARRD-GFCCVEGCSA-N 281.400 0.831 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)NCCC(C)C 6953098 ZGZSIKAELSIWHS-GFCCVEGCSA-N 269.389 0.749 0 40 CCAB COC(=O)c1ccc(NCC(=O)N2CCNC2=O)c(C)c1 24353116 PTZGJBZCTBRDAG-UHFFFAOYSA-N 291.307 0.745 0 40 CCAB O=C1CCN(C(=O)NC(=O)c2ccc(Cl)cc2)N1 1385193 AJHYILAAGPCAJQ-UHFFFAOYSA-N 267.672 0.927 0 40 CCAB O=C(c1cccnc1)N1CCN([C@H]2CCC[C@@H]2O)CC1 95381652 HBOVQGJZSAQJHM-KBPBESRZSA-N 275.352 0.753 0 40 CCAB NCc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 11849258 KFBZZAKDVPFCIN-LLVKDONJSA-N 270.354 0.603 0 40 CCAB in-vitro C[C@@H]1CCCCN1CCNC(=O)Cn1ccccc1=O 46858221 IWBVZZBSPZZNON-CYBMUJFWSA-N 277.368 0.839 0 40 CCAB C[C@@H](Nc1cccc2c1OCCO2)C(=O)NC(N)=O 48642064 IUJOBIISYWLLIV-SSDOTTSWSA-N 265.269 0.453 0 40 CCAB Cc1noc(C)c1CNS(=O)(=O)N1CCSCC1 84023607 WHKZPGCDJSKMKD-UHFFFAOYSA-N 291.398 0.675 0 40 CCAB COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)OC 4206810 NSXKCKVTBKQDTR-UHFFFAOYSA-N 275.282 0.575 0 40 CCAB O=C(CNC(=O)c1cc(=O)[nH]c2ccccc12)NC1CC1 22695798 UUOJGPAURSRRBZ-UHFFFAOYSA-N 285.303 0.537 0 40 CCAB Cc1cc(=O)[nH]c(=O)n1Cc1ccc2c(c1)OCO2 9189664 CBSYKHIQMIFGSK-UHFFFAOYSA-N 260.249 0.622 0 40 CCAB C[C@H]1C(=O)N(c2ccc(F)cc2F)C(=O)C[S@@]1=O 4489541 XLTKIDBARGZKRH-AHGSNSTDSA-N 273.260 0.975 0 40 CCAB CC(=O)Nc1ccc(C(=O)O[C@H](C)C(N)=O)cc1 5367384 WHMOIEPURYNZRE-SSDOTTSWSA-N 250.254 0.676 0 40 CCAB CCNC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 65624139 QJJUBHGNGNMAHT-SECBINFHSA-N 263.363 0.120 0 40 CCAB O=C(NCCCNC(=O)c1cnccn1)c1cccnc1 4985423 GUGNZPVFFOTHHZ-UHFFFAOYSA-N 285.307 0.422 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)C1 62118260 XJNFRXJQJMZLDS-QWRGUYRKSA-N 294.351 0.711 0 40 CCAB CCNC(=O)CNC(=O)/C=C/c1ccc2c(c1)OCO2 8094203 QGRGOFHSNGHWRV-GQCTYLIASA-N 276.292 0.681 0 40 CCAB CCc1nnc(NC(=O)NCc2ncn(C)n2)s1 91917295 ILDSACYPGSZSNY-UHFFFAOYSA-N 267.318 0.551 0 40 CCAB C[C@H](NS(=O)(=O)Cc1cccc(F)c1)C(N)=O 97054628 RLISOYPVIQOPOL-ZETCQYMHSA-N 260.290 0.119 0 40 CCAB COC(=O)C[C@@H]1CNN(c2nc(C)cc(C)n2)C1=O 22126915 NMTMULNKFKYMPK-SECBINFHSA-N 264.285 0.124 0 40 CCAB C[C@H]1CN(CCCN2CCCC2=O)CCN1C[C@@H](C)O 72279672 MVLNRZPUDLRRJF-UONOGXRCSA-N 283.416 0.386 0 40 CCAB CSC[C@](C)(O)Cn1c(=O)[nH]c2ccccc2c1=O 95434993 HOZQTDDWXQIREU-CYBMUJFWSA-N 280.349 0.804 0 40 CCAB CCN1CC[C@H](CNC(=O)NCc2nncn2CC)C1 89310149 WMTLEZLXVNXCAZ-LLVKDONJSA-N 280.376 0.439 0 40 CCAB O=C(N[C@@H]1CCO[C@]2(CCNC2)C1)N1CCCC1 306124603 BUCBRWKBXBYEQS-DGCLKSJQSA-N 253.346 0.703 0 40 CCAB Cn1cnn(CCOCC(F)(F)C(F)(F)F)c1=O 189331115 OOBHQOQHBACXDK-UHFFFAOYSA-N 275.177 0.796 0 40 CCAB CN(C)c1cccc(C(=O)NCCn2cccnc2=O)c1 675008082 XBGKOXJPXPKDMJ-UHFFFAOYSA-N 286.335 0.739 0 40 CCAB CC(=O)N1CC(c2nc(C)cc(NCCO)n2)C1 72386583 WYNYRSKMKMIOFD-UHFFFAOYSA-N 250.302 0.135 0 40 CCAB CN1C(=O)CO[C@H](C(=O)O)[C@@H]1c1ccccc1F 70274405 GLESJJHTLQCHRD-QWRGUYRKSA-N 253.229 0.809 0 40 CCAB Nc1ccn(CCN2C(=O)c3ccccc3C2=O)n1 71792048 ZFDAUDLNVLPPHH-UHFFFAOYSA-N 256.265 0.762 0 40 CCAB CN(C)C(=O)Cc1ccc(NS(C)(=O)=O)cc1 13849407 KXNQQMUHAASVDA-UHFFFAOYSA-N 256.327 0.689 0 40 CCAB O=C(CN1CCO[C@@H]2CCCC[C@@H]21)N1CCNC1=O 49068267 KVNWWUBBRANBCW-WDEREUQCSA-N 267.329 0.182 0 40 CCAB CNC(=O)CN1[C@@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 195556145 FPTJWHGGQLJVQM-BREBYQMCSA-N 286.397 0.573 0 40 CCAB CC(C)NC(=O)[C@@H]1CN(C(=O)N(C)C)CC12CCOCC2 96052117 FYUNMVJAMJLQMG-LBPRGKRZSA-N 297.399 0.921 0 40 CCAB NC(=O)c1ccccc1NC(=O)CN(CCO)C1CC1 49832235 NNRDDNJDJHZZEG-UHFFFAOYSA-N 277.324 0.181 0 40 CCAB O=C(NC1CC1)[C@H]1C[C@@]12CCN(C(=O)c1ccno1)C2 96227599 OZYHXOLMPVICFU-QMTHXVAHSA-N 275.308 0.805 0 40 CCAB COc1nccc(NC(=O)N2CCO[C@@H]([C@H](C)O)C2)n1 333858990 YYHOFYYTMQIDGR-DTWKUNHWSA-N 282.300 0.099 0 40 CCAB COC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1 98210969 ULYMBHMQFISATQ-JTQLQIEISA-N 283.305 0.539 0 40 CCAB biogenic CCOc1cc([C@H](N)c2n[nH]c(CO)n2)ccc1OC 95534484 NJMLTFGATITFFT-LBPRGKRZSA-N 278.312 0.752 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@H](O)c2cccs2)c1 96025999 SJFFDVHUMRFAFX-QMMMGPOBSA-N 287.366 0.494 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2 96201495 DYCBVZWUVUWXFV-JTQLQIEISA-N 277.324 0.524 0 40 CCAB O=C(O)Cn1ncn2nc(-c3cccnc3)cc2c1=O 96516552 DBGOOHHTVSRZAX-UHFFFAOYSA-N 271.236 0.038 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CNC[C@H]2c2ccccc21 96251760 GBEGFPMVTJOFGO-GXSJLCMTSA-N 252.339 0.769 0 40 CCAB O[C@H]1C[C@@]2(CCC[C@H](N3CCCC3)[C@H]2O)COC[C@H]1O 247755471 WVEOYGLVHJVTJY-AHDPXTMNSA-N 285.384 0.124 0 40 CCAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N[C@H]1c1ccccc1 257238546 HLNITVHWWBUCSM-IHRRRGAJSA-N 275.352 0.683 0 40 CCAB CC(C)(C)[C@H](O)C[C@@H](CO)NS(=O)(=O)c1ccco1 252481518 CNJGUFITAMIDGS-VHSXEESVSA-N 291.369 0.716 0 40 CCAB C[C@@H](NC(=O)N1CCN(CC(N)=O)CC1)c1ccccc1 42846805 SHBWOELQUIDEHN-GFCCVEGCSA-N 290.367 0.560 0 40 CCAB CNc1nccnc1[C@H]1CN(Cc2cn(C)cn2)CCO1 257316932 VHPRFYFZCKRUIL-GFCCVEGCSA-N 288.355 0.825 0 40 CCAB Cc1nc2n(n1)CCC[C@@H]2NC(=O)[C@@H]1CC(F)(F)CN1 263262215 RCWFNMSLHDNKCO-IUCAKERBSA-N 285.298 0.535 0 40 CCAB O=C1CC[C@H](C(=O)Nc2nc3c(s2)COCC3)N1 77155535 BGZOKWORATXZCG-SSDOTTSWSA-N 267.310 0.433 0 40 CCAB CN1C[C@H]2CN(c3cc(-n4cccn4)ncn3)C[C@@H]2C1 585616317 PMBUSTLQOZZKJV-RYUDHWBXSA-N 270.340 0.660 0 40 CCAB COc1ccccc1NC(=O)N1C[C@H](O)C[C@@H]1CO 89481748 XYDAXLGDXLJUMM-NXEZZACHSA-N 266.297 0.655 0 40 CCAB Cn1ncnc1CN1CCC[C@H](NC(=O)C2CC2)C1 1006530463 QUJGKQVMJMPDNM-NSHDSACASA-N 263.345 0.306 0 40 CCAB COCC(=O)N1CC[C@@H](Oc2ccc(N(C)C)nn2)C1 225444231 RLTZNUXWIANXEN-SNVBAGLBSA-N 280.328 0.169 0 40 CCAB CO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@H](O)[C@@H]1O 5723511 UKHJYNJLXQXFTI-KLIAIHJMSA-N 268.309 0.685 0 40 CCAB biogenic,in-vitro CC(=O)CC(=O)N1CCN(C(=O)c2ccco2)CC1 14291082 LXHCIYPMWOIUMN-UHFFFAOYSA-N 264.281 0.543 0 40 CCAB O=P(O)(O)[C@H](Nn1cnnc1)c1ccccc1 16477580 UQHHGWUZANIPIE-VIFPVBQESA-N 254.186 0.698 0 40 CCAB Cn1cnnc1SCc1cc(O)nc(S)n1 16989504 LTOYWFADSLWJCO-UHFFFAOYSA-N 255.328 0.892 0 40 CCAB COc1ccc2c(c1)C[C@]1(CC2)NCC(=O)NC1=O 1699199 HXOYEKRLOBOPFW-AWEZNQCLSA-N 260.293 0.169 0 40 CCAB C[C@@H](O)[C@@H](NC(=O)c1cnc2ccccc2n1)C(=O)O 1615674 OKCMTVDDJMFDHV-RDDDGLTNSA-N 275.264 0.194 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCN(c2nccs2)CC1 21334963 LFJHITWBQCGXRM-SECBINFHSA-N 297.384 0.109 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1cc(F)ccc1F 9979882 DKTCBQQVWRYQCP-QMMMGPOBSA-N 272.251 0.790 0 40 CCAB Nc1nonc1-c1noc(NC[C@@H]2CCCO2)n1 12363043 JCSJIGFVIROVHW-YFKPBYRVSA-N 252.234 0.293 0 40 CCAB Cc1nnc2n1N[C@@H](c1ccccc1)[C@@H](C(N)=O)S2 27028203 TTZGNYBGCUGRKJ-UWVGGRQHSA-N 275.337 0.831 0 40 CCAB COc1ccc(NC(=O)Cn2ccccc2=O)cn1 40460870 QYTZWRGAWZDKFK-UHFFFAOYSA-N 259.265 0.891 0 40 CCAB CCS(=O)(=O)NC1CCN(C(=O)c2ccco2)CC1 40527889 DUMCAHOMTQUFKL-UHFFFAOYSA-N 286.353 0.824 0 40 CCAB CN(C)C1(CNC(=O)c2ccc(O)nn2)CCCC1 40523100 XULZEPZSQBLTFX-UHFFFAOYSA-N 264.329 0.786 0 40 CCAB COC[C@H](C)NC(=O)c1cccc(CS(C)(=O)=O)c1 21187723 DBAYGKZYMYQXQY-JTQLQIEISA-N 285.365 0.996 0 40 CCAB COCCSCC(=O)NCCNC(=O)c1ccco1 32816564 NUEBKQISZUUNLY-UHFFFAOYSA-N 286.353 0.505 0 40 CCAB CCNC(=O)c1nn(-c2ccccc2F)nc1CO 21783350 PZNUOKLBKNAFDB-UHFFFAOYSA-N 264.260 0.648 0 40 CCAB O=C(NC[C@@H](O)COc1ccccc1)c1ccc[nH]c1=O 41333247 KYOXOPQOZSMOQK-LLVKDONJSA-N 288.303 0.545 0 40 CCAB Cc1noc([C@@H](C)N2CCC[C@H](NS(C)(=O)=O)C2)n1 41622488 YNTITPSGRJJDJB-SCZZXKLOSA-N 288.373 0.453 0 40 CCAB CCOC(=O)C1=C(N)C(=O)N(Cc2ccccc2)C1 41486 RPGUZVBNBVXTFL-UHFFFAOYSA-N 260.293 0.805 0 40 CCAB CC(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2 22618472 TVCHDIMAPUJOHU-QMMMGPOBSA-N 264.281 0.921 0 40 CCAB O=C(c1cc(-n2cnnn2)ccc1Cl)N1CCOCC1 12389230 JTOYLCJUPCPGTP-UHFFFAOYSA-N 293.714 0.788 0 40 CCAB Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2 415227 SWRCCVYGQQJNTO-UHFFFAOYSA-N 293.308 0.451 0 40 CCAB O=C1CCC(C(=O)N(Cc2cccnc2)C2CC2)=NN1 37494649 MZJGVUCRBUFWFO-UHFFFAOYSA-N 272.308 0.839 0 40 CCAB CCn1cnc(C[C@H](NC(=O)C(F)(F)F)C(=O)O)c1 1563833 GXKJVMQRGZWHFO-ZETCQYMHSA-N 279.218 0.577 0 40 CCAB CN(C)c1ccc(NC(=O)C[C@@H](NCCO)C(=O)O)cc1 6319912 RIUFWTVCCAZKCP-GFCCVEGCSA-N 295.339 0.116 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N1CCc2sccc2C1 54670440 MCIKDZNQJCEZBI-ZETCQYMHSA-N 253.327 0.690 0 40 CCAB CCN(CC)CCNc1[nH][n+](=O)c2ccccc2[n+]1[O-] 104121800 NARXWUUSYNNGFR-UHFFFAOYSA-N 278.336 0.470 0 40 CCAB O=C1CN(C(=O)Cc2coc(-c3ccccc3)n2)CCN1 53366885 CEWIZJQJVBODTF-UHFFFAOYSA-N 285.303 0.843 0 40 CCAB CCOC(=O)c1cnc2nc(-c3ccncc3)nn2c1N 1304659 AMHAYPKQEGUUHP-UHFFFAOYSA-N 284.279 0.945 0 40 CCAB CCN1C(=O)C(=O)N(CC(=O)c2cccc(OC)c2)C1=O 25023580 PEUNYVNGLNQHGR-UHFFFAOYSA-N 290.275 0.689 0 40 CCAB Cc1cc(=O)c(C(=O)OCC(N)=O)nn1-c1ccccc1 25849291 YXKORFYIFNLRGY-UHFFFAOYSA-N 287.275 0.183 0 40 CCAB NC(=O)[C@H](NC(=O)c1ccccc1F)c1nnc(CF)o1 35681962 BDQZHQBOZDKBHP-VIFPVBQESA-N 296.233 0.635 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 46217933 OZTWYDKUZPVQNG-SNVBAGLBSA-N 284.356 0.559 0 40 CCAB CCN(CCC(=O)O)CC(=O)Nc1c(C)n[nH]c1C 38024984 HQCUDZKDVQXKAX-UHFFFAOYSA-N 268.317 0.762 0 40 CCAB COc1cccc(CC(=O)N2CCC(C(N)=O)CC2)c1 13010414 CSOORYXCAIBEIP-UHFFFAOYSA-N 276.336 0.962 0 40 CCAB Cn1/c(=N/N)sc2cc(S(=O)(=O)O)ccc21 13161966 VIXNDJFXFKTXAR-NTMALXAHSA-N 259.312 0.261 0 40 CCAB COCc1ccccc1C(=O)N1CCO[C@H](C(=O)O)C1 49871584 XRPSFGBMXJDKTQ-LBPRGKRZSA-N 279.292 0.759 0 40 CCAB O=C(COc1ccc2ccc(=O)oc2c1)N1CCNC1=O 5221630 GMRCUKNQSMLURH-UHFFFAOYSA-N 288.259 0.724 0 40 CCAB biogenic NC(=O)CN1CCC(NC(=O)c2cc(C3CC3)on2)CC1 65621248 YAYBWGALIACAPN-UHFFFAOYSA-N 292.339 0.232 0 40 CCAB O=C(O)CCN[C@H]1CC(=O)N(c2ccccc2)C1=O 19941819 NCXSZKSXKZAIDF-JTQLQIEISA-N 262.265 0.383 0 40 CCAB O=C(NCCc1nc[nH]n1)C1=NO[C@@H](c2ccccc2)C1 81763179 HUJGGJCYLDCHCH-GFCCVEGCSA-N 285.307 0.981 0 40 CCAB C[C@H](NCCCS(C)(=O)=O)[C@H](C)n1cccn1 70008451 QXIPBQJOAPMWAQ-QWRGUYRKSA-N 259.375 0.857 0 40 CCAB CN1CCN(C[C@@H]2CCCN(CCC(=O)O)C2)CC1 69521254 OJEMNDBZTGZVOR-CYBMUJFWSA-N 269.389 0.421 0 40 CCAB CC(C)N(CC(=O)NCc1ccccn1)C[C@@H](C)O 69879520 ICPUYDLXSNAUTI-GFCCVEGCSA-N 265.357 0.789 0 40 CCAB CNC(=O)NC(=O)CNc1cccc(C)c1C(=O)OC 9835985 JDGZAFQAJSIAFM-UHFFFAOYSA-N 279.296 0.649 0 40 CCAB O=C(O)C[C@@H]1C(=O)NC(=O)N1CCc1ccccc1 8764865 CRYBXXLCHPUULP-SNVBAGLBSA-N 262.265 0.624 0 40 CCAB biogenic Cc1cc(NC(=O)CN[C@H]2CCc3nc(C)nn3C2)on1 72268027 KDPBJWQJMIJWKW-JTQLQIEISA-N 290.327 0.426 0 40 CCAB Cc1cc(NC(=O)CN[C@@H]2CCc3nc(C)nn3C2)on1 72268026 KDPBJWQJMIJWKW-SNVBAGLBSA-N 290.327 0.426 0 40 CCAB COc1cccc(C[C@@H]2SC[C@H](C(=O)O)NC2=O)c1 62712205 SLXQOXFPNBQNIZ-MNOVXSKESA-N 281.333 0.923 0 40 CCAB CCOC(=O)C1CCN([C@@H]2C[C@@H](C(=O)OC)C[C@@H]2O)CC1 72309019 CPKFIAQAMFUTGG-UPJWGTAASA-N 299.367 0.574 0 40 CCAB CC(=O)NC[C@@H]1CN(c2ncccc2F)CCO1 84487059 BQVULFKJDFRLOV-SNVBAGLBSA-N 253.277 0.562 0 40 CCAB C[C@@H](C(=O)O)N1CCN(c2ccnc(N(C)C)n2)CC1 84461826 HLTUEEAZQAAGHP-JTQLQIEISA-N 279.344 0.138 0 40 CCAB COCc1nn(Cc2cnn(-c3ccccc3)n2)c(=O)o1 89420505 OINSUZLLLDDBLV-UHFFFAOYSA-N 287.279 0.612 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)NCCCn2ccnc2)C1 89954647 YFEURBMBCQARJW-ZDUSSCGKSA-N 293.371 0.583 0 40 CCAB Cc1ccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)cc1C 20156424 DTDPVJRLUXQOPH-UHFFFAOYSA-N 274.276 0.770 0 40 CCAB CCN(CC)C[C@@H](O)CSc1nc2c(N)ncnc2[nH]1 408722842 GRLHCZJASRXJLP-MRVPVSSYSA-N 296.400 0.730 0 40 CCAB CC(C)OC[C@@H](O)CN1CCCN(c2ncccn2)CC1 71282568 CLRLSYZLHRAUED-AWEZNQCLSA-N 294.399 0.775 0 40 CCAB CN(Cc1ccnc(Br)c1)C(=O)CN 79421565 DUCUMAWSXPYAJP-UHFFFAOYSA-N 258.119 0.761 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1CN(c2ncccn2)CCO1 72355756 IZSVDXSLJLHZIY-ZDUSSCGKSA-N 299.334 0.393 0 40 CCAB O=C(Nc1cnc(-n2cccn2)nc1)c1ncccn1 224244563 XEQUSPBWAVEHNA-UHFFFAOYSA-N 267.252 0.705 0 40 CCAB Cc1cccc(-n2ncc3c(=O)n(N)cnc32)c1C 85397897 NZLAPVFGZBIGQB-UHFFFAOYSA-N 255.281 0.913 0 40 CCAB CCOC(=O)C[C@H]1CNC[C@@H](CC(=O)OCC)N1C 40564538 IDEHAOKTJOPFQS-PHIMTYICSA-N 272.345 0.165 0 40 CCAB O=C(N[C@@H]1CCSC1=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 225749010 DFOHOUOHNYPTFV-LOLPMWEVSA-N 281.333 0.658 0 40 CCAB CC(C)C[C@@H](C)N(C)C(=O)CN1CCCN(C(N)=O)CC1 96452796 WRSCNVVMCNBPIT-CYBMUJFWSA-N 298.431 0.966 0 40 CCAB CS(=O)(=O)[C@H](CO)[C@@H](N)c1cccc(Cl)c1 96525031 KGXFGOVWDFEKDM-ZJUUUORDSA-N 263.746 0.745 0 40 CCAB CNC(=O)[C@@H]1CCO[C@@H]2CCN(C(=O)N3CCCC3)C[C@@H]21 96043469 JDJXFVHGQZEYJW-JHJVBQTASA-N 295.383 0.675 0 40 CCAB Cn1cc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cn1 96192284 AISAAYTXRQEFNW-JQWIXIFHSA-N 292.339 0.068 0 40 CCAB CCSc1nc(=O)n([C@@H](C)C(C)(C)C)c(=O)n1N 255190061 USQQGNAVAKCKOC-ZETCQYMHSA-N 272.374 0.838 0 40 CCAB CC1(C)O[C@H]2[C@@H](CO[C@@H]3OC(C)(C)O[C@]23CO)O1 247945002 HVDRMLNGZJXRDH-JXVAYASWSA-N 260.286 0.377 0 40 CCAB Nc1nccnc1[C@@H]1CN(c2cnccn2)CCO1 257309099 TZNLEFYPHSOKBY-VIFPVBQESA-N 258.285 0.427 0 40 CCAB COc1ccc(N2CC[C@H](CN)S2(=O)=O)cc1OC 260778142 RDFBKHYLNYMLSY-SNVBAGLBSA-N 286.353 0.571 0 40 CCAB COC(=O)[C@H](C)N(C)CCN1CCOC(C)(C)C1 390835515 PAXOKTLYVCNNLU-NSHDSACASA-N 258.362 0.591 0 40 CCAB O=C(COC[C@@H]1CCCO1)N[C@@H]1CCO[C@H]1c1cc[nH]n1 585123873 JIKLVJZCUVBSEP-MISXGVKJSA-N 295.339 0.552 0 40 CCAB CN(C(=O)/C=C/c1cnc[nH]1)[C@@H]1CCCC[C@@H](O)[C@@H]1O 585290582 FOZJTGURQFGEKE-MBWJUEOUSA-N 279.340 0.546 0 40 CCAB C[C@H]1COCCN1C(=O)c1cccc(C(=O)O)n1 36756953 UQRRSPIYRSXRTD-QMMMGPOBSA-N 250.254 0.641 0 40 CCAB CN(C)C(=O)[C@]1(F)CCN(c2ncncc2F)C1 1775995540 GXCUHDIXTSSCOG-NSHDSACASA-N 256.256 0.622 0 40 CCAB CCCc1ccc(C(=O)NCCS(N)(=O)=O)cc1 58247677 WMXMUENQFMFVKH-UHFFFAOYSA-N 270.354 0.657 0 40 CCAB COc1ccc(CCN2CCOC[C@@H]2C(N)=O)cc1 92230490 AOAYDQGZMHVACA-CYBMUJFWSA-N 264.325 0.424 0 40 CCAB Cc1noc(C)c1CN(C)CC(=O)N1CCOCC1 95966243 BSNBDBVFHGLDSY-UHFFFAOYSA-N 267.329 0.582 0 40 CCAB O=C(N[C@@H]1CCNC[C@@H]1O)OCc1ccccc1 145461986 QAECDNDIJKFMPR-NEPJUHHUSA-N 250.298 0.636 0 40 CCAB Cc1cc2c(s1)c1cnn(CC(N)=O)c(=O)c1n2C 12113489 WLGYQKZFPSHDDR-UHFFFAOYSA-N 276.321 0.743 0 40 CCAB CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1 10041678 MVKHLJZZHGHIMX-SECBINFHSA-N 256.327 0.490 0 40 CCAB CCCc1cc(=O)n(CC(N)=O)c(-n2nc(C)cc2C)n1 5254686 JAVUUEOHPHDBCZ-UHFFFAOYSA-N 289.339 0.484 0 40 CCAB CO[C@@H]1COC[C@@H](CNCc2ccccn2)[C@@H]1O 643585406 HOKMPRGUUKSTTM-RTXFEEFZSA-N 252.314 0.194 0 40 CCAB O=C1CC[C@H](C(=O)N2CCC(Oc3ccncc3)CC2)N1 575413962 YNVUICFDRIKGEA-CYBMUJFWSA-N 289.335 0.730 0 40 CCAB CN(C)c1nc(CNC(=O)C2CC2)nc(N2CCCC2)n1 575608484 YOBVELNNAMYDRQ-UHFFFAOYSA-N 290.371 0.564 0 40 CCAB COC(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)OC 100306354 VVRYFXRFCKXZRW-UUTMEEIUSA-N 251.282 0.412 0 40 CCAB CN1CC(=O)N(C[C@H](O)COCc2ccccc2)C1=O 12875495 TYIQJSBPDVOCAJ-LBPRGKRZSA-N 278.308 0.458 0 40 CCAB CC(=O)N1CC(=O)N/C(=C/c2cccs2)C1=O 69932 OTFAGYBUTGLAFS-WEVVVXLNSA-N 250.279 0.594 0 40 CCAB Cc1cc(C(=O)NC[C@@]2(OCCO)CCSC2)no1 1565519693 LPPFWUAJTVDVAV-LBPRGKRZSA-N 286.353 0.597 0 40 CCAB COc1cc(C(=O)N2C[C@@H]3OCCN(C(C)C)[C@H]3C2)on1 1565550223 UZJXMHNKXYUUEI-JQWIXIFHSA-N 295.339 0.617 0 40 CCAB O=C(Nc1cccc2c1C(=O)NC2=O)c1ccno1 9625114 UZFLSFVHABEGLH-UHFFFAOYSA-N 257.205 0.811 0 40 CCAB CNC(=O)CN1CCC2(CCCN(C(=O)CCF)C2)CC1 2055785562 ZWOKBHQOTNDNBD-UHFFFAOYSA-N 299.390 0.797 0 40 CCAB O=C(Cn1ncccc1=O)Nc1cnn([C@@H]2CCOC2)c1 211125030 MCVXCYVCKVIAKJ-LLVKDONJSA-N 289.295 0.040 0 40 CCAB COC[C@@H](C)NC(=O)Cn1nc(C2CC2)ccc1=O 575619675 KBBWFCLXYRSMHZ-SECBINFHSA-N 265.313 0.272 0 40 CCAB Cc1cnc(C(=O)NCc2nnc3ccccn23)cn1 30805566 LQBGOFSQXYTFFL-UHFFFAOYSA-N 268.280 0.758 0 40 CCAB O=C(NCc1cccnc1-n1cccn1)c1ccc(=O)[nH]n1 31228861 POEKKIKBAXPHMR-UHFFFAOYSA-N 296.290 0.281 0 40 CCAB COC(=O)CCCNC(=O)CN1CCC[C@H](C)C1 40466029 OQDKODBOSJCPCO-NSHDSACASA-N 256.346 0.788 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CCCCNC1=O 40521943 IMIBOCIVNPAUFR-GFCCVEGCSA-N 278.356 0.364 0 40 CCAB CC(=O)NCCCNS(=O)(=O)c1ccc2c(c1)CCC2 32771362 ACJHQXHSRXQJIS-UHFFFAOYSA-N 296.392 0.980 0 40 CCAB Cc1ccc(CNC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 32862451 LZCHXUSSCIGDHS-LBPRGKRZSA-N 282.365 0.981 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 4164587 SUXJNUHMZWEJIT-LLVKDONJSA-N 283.349 0.677 0 40 CCAB O=C(CCc1ccco1)N1CCN(CCO)CC1 35187890 PHJRZWVBSDBDIN-UHFFFAOYSA-N 252.314 0.349 0 40 CCAB Cc1noc(C)c1CNC1CCN(S(C)(=O)=O)CC1 35251587 WKTZWNUEULIHAX-UHFFFAOYSA-N 287.385 0.805 0 40 CCAB Cc1noc(CN2CCN(C(=O)c3ccccn3)CC2)n1 27256200 HSBYBRLKCZCQDD-UHFFFAOYSA-N 287.323 0.731 0 40 CCAB CNC(=O)CN(c1ccccc1F)S(C)(=O)=O 22273511 DZAKBDLZYHESJW-UHFFFAOYSA-N 260.290 0.338 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCCNC2=O)c1C 58225263 JFNPVBXRVGAVTJ-VIFPVBQESA-N 293.323 0.427 0 40 CCAB C[C@@H]1CCCCN1S(=O)(=O)N(C)CC(=O)O 20257658 DUAGEAHHISHUQP-MRVPVSSYSA-N 250.320 0.122 0 40 CCAB O=C(CNC(=O)c1cc[n+]([O-])cc1)NC1CCCCC1 58712489 MXCALSVBHFHFLJ-UHFFFAOYSA-N 277.324 0.499 0 40 CCAB CN1C(=O)N[C@](C)([C@@H]2CCCN(Cc3ccon3)C2)C1=O 76059311 IRFJYAGHUXOURT-QMTHXVAHSA-N 292.339 0.827 0 40 CCAB Cc1nonc1NC(=O)[C@@H]1CCCN1C(=O)C1CC1 76279133 PZCXLFIXPUUULN-VIFPVBQESA-N 264.285 0.718 0 40 CCAB Cc1ccn([C@@H](C)C(=O)Nc2cn(C)nc2C(N)=O)n1 2778240 YDIQKCAIYMFFGN-QMMMGPOBSA-N 276.300 0.224 0 40 CCAB O=c1[nH]nnn1-c1ccc(F)cc1Br 117603844 OFWRVKYSHHIRRQ-UHFFFAOYSA-N 259.038 0.857 0 40 CCAB CCn1cc(NC(=O)c2ccnn2C(F)F)c(C(N)=O)n1 2780485 RIJIXKKFMVTSAA-UHFFFAOYSA-N 298.253 0.846 0 40 CCAB O=C(Nc1nncs1)c1cc(F)ccc1-n1cnnn1 49550602 SFSODNAZKOKXCA-UHFFFAOYSA-N 291.271 0.905 0 40 CCAB CCS(=O)(=O)NCc1cccnc1N1CCC[C@H](O)C1 39399647 IVWHHCNGZFLWEK-LBPRGKRZSA-N 299.396 0.482 0 40 CCAB O[C@H](CNc1ccc(Cl)cn1)CN1CCOCC1 95428401 LAMUFJGGXOKAFK-LLVKDONJSA-N 271.748 0.840 0 40 CCAB O=C(O)Cc1c[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O 20156430 LIGRABSQQYYXRT-UHFFFAOYSA-N 280.667 0.806 0 40 CCAB NC(=O)CCc1n[nH]c(=S)n1C[C@H]1CCCO1 14093434 PFSWSBBXRMEJGE-SSDOTTSWSA-N 256.331 0.538 0 40 CCAB CC[C@H]1CCCCN1C(=O)CN(CC(N)=O)C(C)C 16419757 NIKZLPADZUCPIW-LBPRGKRZSA-N 269.389 0.973 0 40 CCAB NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)COC2 69095135 BYBSCGSWVJYRPZ-GFCCVEGCSA-N 296.348 0.355 0 40 CCAB CC(C)CO[C@H]1CCN(C(=O)NCc2ncn(C)n2)C1 91774330 DJABCXIIYXUECC-NSHDSACASA-N 281.360 0.772 0 40 CCAB Cc1cc(CS(=O)(=O)N(C)CCn2cccn2)no1 71857489 ULNXPJXMNXSSDX-UHFFFAOYSA-N 284.341 0.641 0 40 CCAB CCN(CCCS(=O)(=O)NC)C[C@@H]1CCOC1 71908295 LVKQPYWBBDYLOB-NSHDSACASA-N 264.391 0.284 0 40 CCAB Cc1[nH]nc(CCC(=O)N2CCC[C@@](O)(CO)CC2)c1C 72126715 YNEHXALNVJDERL-HNNXBMFYSA-N 295.383 0.695 0 40 CCAB Cc1nnc2n1C[C@@H](NC(=O)CC[C@@H]1CCCO1)CC2 97198144 INZXLSWEEGJZJC-RYUDHWBXSA-N 278.356 0.977 0 40 CCAB Cc1ccc(C(=O)O[C@@H]2C[C@H](C)OC2=O)c(=O)[nH]1 95956741 GGDUXHFSSYIDPS-IONNQARKSA-N 251.238 0.544 0 40 CCAB CNC(=O)c1ccc([C@H]2CN(c3cncnc3)CCO2)nc1 72380861 IBKDASYUEAHDNQ-CQSZACIVSA-N 299.334 0.809 0 40 CCAB CC(=O)N1CC(CCCc2cnccn2)(C(=O)O)C1 72383152 AHAZMNALTUXPMK-UHFFFAOYSA-N 263.297 0.732 0 40 CCAB O=C1[C@@H](CN2CCOCC2)CC[C@@H]1CN1CCOCC1 31924356 FGJDJQZYWYTSJE-ZIAGYGMSSA-N 282.384 0.246 0 40 CCAB CCn1c(C)nnc1CN1CCNC(=O)[C@@H]1CC(C)C 189816094 INDBFINOWMNHSE-LBPRGKRZSA-N 279.388 0.953 0 40 CCAB O=CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCS(=O)(=O)C1 217390786 MDMKWICWDAOTDI-SNVBAGLBSA-N 293.348 0.708 0 40 CCAB Cc1noc(CN2CCC[C@H]2C(=O)NC2CC2)n1 49332616 CAGLYTOTTROJFO-JTQLQIEISA-N 250.302 0.621 0 40 CCAB O=C(NCCCN1CCOCC1)[C@H]1CCc2[nH]cnc2C1 225509109 ALHAVVTWPRSLSX-LBPRGKRZSA-N 292.383 0.353 0 40 CCAB CCN1CCC[C@H](CNS(=O)(=O)[C@@H]2CCO[C@@H]2C)C1 195574498 XRMKHVZCRKINII-JHJVBQTASA-N 290.429 0.815 0 40 CCAB O=C(Cn1c(=O)oc2cccnc21)NCC1CCC1 85264568 HRSYAYNJRURYRB-UHFFFAOYSA-N 261.281 0.906 0 40 CCAB CN(C)C(=O)N1CCN2C[C@H](OCC3CC3)C[C@@H]2C1 96055003 NWTFFHSNFADDTI-CHWSQXEVSA-N 267.373 0.853 0 40 CCAB CNS(=O)(=O)CCNC(=O)c1ccc(F)cc1F 96730822 WZIZAIJKVZDIFL-UHFFFAOYSA-N 278.280 0.244 0 40 CCAB Cn1cc(CNC[C@H]2OCCc3cn(C)nc32)cn1 96044266 CTDAPLJDKQBGHK-GFCCVEGCSA-N 261.329 0.557 0 40 CCAB CN(C)c1cncc(N2CC[C@@]3(O)CCNC[C@H]3C2)n1 95373751 UMPUKYOPMXVXGA-FZMZJTMJSA-N 277.372 0.093 0 40 CCAB O=C(CO)N1CC[C@@H]2OCCN(c3cccnc3)[C@H]2CC1 96249523 XGLPWSGQQKZMAG-KBPBESRZSA-N 291.351 0.270 0 40 CCAB Cc1noc([C@H]2CN(S(C)(=O)=O)Cc3ccnn3C2)n1 96188872 AJBXNVVFBFXUPC-VIFPVBQESA-N 297.340 0.134 0 40 CCAB Cc1cccc(N2CCN(C(=O)[C@H]3C[C@H](O)CN3)CC2)c1 20434239 SDYGQTVPRHDREO-LSDHHAIUSA-N 289.379 0.366 0 40 CCAB C[C@H](NC(=O)[C@@H]1COCCN1)c1ccc2c(c1)CC(=O)N2 237463353 UMKGWZOEPVCPNI-ZANVPECISA-N 289.335 0.347 0 40 CCAB CCOC[C@H]1CN(S(C)(=O)=O)Cc2ccnn2C1 96188952 OVKZBFJZEWVZON-JTQLQIEISA-N 273.358 0.311 0 40 CCAB CC(C)(C)OC(=O)N1CC2(CC(=O)CC(=O)N2)C1 95937424 NTNPOQXSCYQLOP-UHFFFAOYSA-N 254.286 0.455 0 40 CCAB CCCS(=O)(=O)N1Cc2cncn2[C@@H](CN(C)C)C1 248154555 YSZVXKBGBUSVCK-LBPRGKRZSA-N 286.401 0.541 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)CO 242728101 YSYPYTMKEPOEGV-YNEHKIRRSA-N 269.366 0.585 0 40 CCAB CC1(C)O[C@@H]2O[C@H](CN)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 245238779 AVTBCTQHGBMWTA-KGDYZURWSA-N 259.302 0.342 0 40 CCAB Nc1nccnc1[C@H]1CN(c2ccncn2)CCO1 257331430 XSUYZWHNXXSUGM-SECBINFHSA-N 258.285 0.427 0 40 CCAB CN(C(=O)COc1ccccc1)[C@@H]1CCC[C@@H](O)[C@@H]1O 257208373 BLYDEXMSRZQDSO-UMVBOHGHSA-N 279.336 0.798 0 40 CCAB CS(=O)(=O)N1CC(Cc2nccc3cc[nH]c23)C1 257307310 SYDHYAWTDJMVNS-UHFFFAOYSA-N 265.338 0.997 0 40 CCAB CCc1cc(C(=O)N(CC(=O)O)C2CCOCC2)n[nH]1 531748113 MDNOXOOUXCJZNV-UHFFFAOYSA-N 281.312 0.678 0 40 CCAB Cn1nccc1C(=O)N1CC[C@H]2[C@@H]1CC(=O)N2CC1CC1 585107627 ATUKFCWAZDPLLF-AAEUAGOBSA-N 288.351 0.646 0 40 CCAB CCCn1ncc(N)c1C(=O)NC[C@H]1CCCO1 685936253 MURFMEQWWHTHFM-SECBINFHSA-N 252.318 0.784 0 40 CCAB Cc1noc(C2CN(CC(=O)NC[C@H]3CCCO3)C2)n1 49482611 RUQMRZLDBKWFSA-LLVKDONJSA-N 280.328 0.072 0 40 CCAB O=C(NCC1(O)CSCCSC1)[C@H]1CCOC1 1888946215 HWYJKGHGVBBIEN-VIFPVBQESA-N 277.411 0.350 0 40 CCAB Cc1nnsc1C(=O)N[C@H]1CCC[C@@H]1C(=O)O 85322116 QWBJYNJICIHQKO-BQBZGAKWSA-N 255.299 0.830 0 40 CCAB CCc1cc(C(=O)NCC(=O)N2CCCC2)[nH]n1 97218693 WRNPNHFDSKSQEB-UHFFFAOYSA-N 250.302 0.324 0 40 CCAB O=C([C@H]1CCCN(C(=O)[C@H]2CCCO2)C1)N1CCOCC1 42010768 DOIWHBXRHZUALG-QWHCGFSZSA-N 296.367 0.263 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCC[C@@H](COC)C1 195530221 PNMBIVVECUFCCT-VHSXEESVSA-N 257.334 0.189 0 40 CCAB CCNC(=O)N1CCCc2cnc(N3CCOCC3)nc21 669572131 ZPDZHNOWOZQVIL-UHFFFAOYSA-N 291.355 0.795 0 40 CCAB COC[C@H]1CCCN(CCC(=O)N2CCOCC2)C1 79090910 BSFNSGSFEBDMKO-ZDUSSCGKSA-N 270.373 0.594 0 40 CCAB COC(=O)N(CC(=O)O)C1=CS(=O)(=O)c2ccccc21 1570005665 BXRXZRZKBIMBNW-UHFFFAOYSA-N 297.288 0.925 0 40 CCAB C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)C1CC1 23040502 WJTBBETZRFTTQE-VIFPVBQESA-N 274.386 0.573 0 40 CCAB NC(=O)c1ccc(NC(=O)CN2CSCC2=O)cc1 24008472 MIDLZLSWAVBYOA-UHFFFAOYSA-N 279.321 0.257 0 40 CCAB COc1ccc(NC(=O)C(=O)NCC(OC)OC)cc1 5183937 LLIZFDCRSOBVLI-UHFFFAOYSA-N 282.296 0.369 0 40 CCAB Cc1ccc(-n2nnnc2CNC(=O)C2CC2)cc1 9570559 OCMFYENGPULGGI-UHFFFAOYSA-N 257.297 0.997 0 40 CCAB Cn1cc(S(=O)(=O)NCCc2cccnc2)cn1 40528058 JWDRMYJVBSWJAG-UHFFFAOYSA-N 266.326 0.336 0 40 CCAB C[C@@H](C(=O)O)N1CCN(Cc2cn3ccccc3n2)CC1 51659387 FAMCOWCOGRYNDQ-LBPRGKRZSA-N 288.351 0.925 0 40 CCAB CC(C)NC(=O)CNC(=O)c1nc(-c2cccnc2)no1 12408466 GGMOGFASJTYTMM-UHFFFAOYSA-N 289.295 0.386 0 40 CCAB NC(=O)CCCNC(=O)c1ccc(C(=O)O)cc1 37660833 VJDJYRPNMCMMQP-UHFFFAOYSA-N 250.254 0.380 0 40 CCAB O=C(Cn1nnc(-c2ccccc2)n1)O[C@@H]1CCOC1=O 3306864 DYULLLQOCAJIQE-SNVBAGLBSA-N 288.263 0.199 0 40 CCAB NC(=O)CN1CCC(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1 104704087 ODCDTENDQQKACM-RWMBFGLXSA-N 293.411 0.879 0 40 CCAB C[C@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 4383801 AVNRVVXERRDXDK-UWVGGRQHSA-N 278.308 0.242 0 40 CCAB O=C1CN=C(NC(=O)C2=NO[C@H](c3ccccc3)C2)N1 55316735 FOAWQFJPHJGSTI-JTQLQIEISA-N 272.264 0.106 0 40 CCAB CCOc1cc(CNCC(=O)O)ccc1OCCO 62718192 HOTNLRIWYYLNAX-UHFFFAOYSA-N 269.297 0.631 0 40 CCAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCC1CC1 22831764 NGCABOQGPNNMNC-UHFFFAOYSA-N 287.319 0.606 0 40 CCAB COc1ncccc1NC(=O)N[C@@H](C)CN1CCOCC1 48253673 YHMHRWWJVLOWPT-NSHDSACASA-N 294.355 0.932 0 40 CCAB CN(C)C(=O)c1nnc2ccc(N3CCOCC3)cc2n1 57280142 YNYDKTORCFLHPT-UHFFFAOYSA-N 287.323 0.563 0 40 CCAB CCOc1ncccc1C(=O)OCC(=O)N1CCNC1=O 11480126 DEQKVNXUQYRTSP-UHFFFAOYSA-N 293.279 0.189 0 40 CCAB Cc1ccc([C@H](CC(=O)O)NCCC(N)=O)cc1 2656207 YETYCMUBLFTELS-NSHDSACASA-N 250.298 0.976 0 40 CCAB COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1cccs1 4002040 NTCXWOKLKOCUSV-JGVFFNPUSA-N 291.350 0.045 0 40 CCAB NNc1ccc(S(=O)(=O)N2CCCCC2)cn1 6122039 HJXKJGDGWPGQCK-UHFFFAOYSA-N 256.331 0.542 0 40 CCAB Cc1cc(C)n2nc(CC(=O)N3CCO[C@H](C)C3)nc2n1 65609289 LSZQORQQIRHEKL-LLVKDONJSA-N 289.339 0.531 0 40 CCAB O=C(CN1CCC(c2nc[nH]n2)CC1)N1CCCCC1 83442780 QTPIQQVMUWSSMI-UHFFFAOYSA-N 277.372 0.997 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1ccccc1O 5784253 VRZULVFZVLECFX-UHFFFAOYSA-N 264.237 0.101 0 40 CCAB Cc1ccc(Cn2c(=O)c(N(C)C)c(N)n(C)c2=O)cc1 9452653 FKUUEWYDKQIIMX-UHFFFAOYSA-N 288.351 0.552 0 40 CCAB Cc1cnc(CN(C)CC2CCN(CCO)CC2)cn1 71871573 ZOYRBPXNFPJXNE-UHFFFAOYSA-N 278.400 0.921 0 40 CCAB CN(C)C(=O)N1CCN(CCc2ccncc2)CC1 69491382 WOOCXKWYOQOVHI-UHFFFAOYSA-N 262.357 0.923 0 40 CCAB NC(=O)[C@@H]1COCCN1Cc1ccc(F)cc1F 92230059 PYHDIMDAJGSOIQ-NSHDSACASA-N 256.252 0.651 0 40 CCAB CC(C)(C)SCC(=O)N1CCO[C@H](C(N)=O)C1 72050533 JVAMSOBAMCMGKF-QMMMGPOBSA-N 260.359 0.231 0 40 CCAB COCCS(=O)(=O)NCCCCn1ccnc1 95461755 YVORTDHRLSRXGW-UHFFFAOYSA-N 261.347 0.229 0 40 CCAB O=C(OCCn1cncn1)c1ccn2cncc2c1 97034287 OOFVHRHLJPKUED-UHFFFAOYSA-N 257.253 0.783 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@H]1CCOc2ccccc21 88374491 FPIWMBRSJCGPGQ-RYUDHWBXSA-N 291.303 0.865 0 40 CCAB CC(=O)N[C@H]1CCCN([C@@H](C)C(=O)Nc2cc(C)no2)C1 95951790 BTGGKKUTPPMOFZ-JQWIXIFHSA-N 294.355 0.911 0 40 CCAB CC(C)n1cc(S(=O)(=O)N(CC(N)=O)C2CC2)cn1 89894060 AFCPJHPZZBOMFC-UHFFFAOYSA-N 286.357 0.102 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)NC[C@H](C)N1CCOCC1 89900901 BRPGULQVYFJQBC-STQMWFEESA-N 295.387 0.292 0 40 CCAB CC(C)n1nccc1NC(=O)CN1CCNCC1 34958657 LJVDOWLYODWXSW-UHFFFAOYSA-N 251.334 0.308 0 40 CCAB CCn1nc(C)c(NC(=O)[C@H]2CNCCO2)c1C 72344630 FAQDNUDMGXXUJZ-SNVBAGLBSA-N 252.318 0.447 0 40 CCAB CCOc1ccc2[nH]cc(C(=O)NCCN)c(=O)c2c1 34791693 LXQWGOHEGUHKSO-UHFFFAOYSA-N 275.308 0.615 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCC[C@@H](O)C2)cc1 35612066 LVTGKVGLIMYEKO-SNVBAGLBSA-N 256.327 0.414 0 40 CCAB NC(=O)CN1CCC[C@@H](c2nccnc2-n2ccnc2)C1 72367824 FUHVQDTZMNHIJQ-LLVKDONJSA-N 286.339 0.327 0 40 CCAB O=C1NCC[C@@H]1N1CCN(C(=O)NC2CCCCC2)CC1 192635483 LLIGLOYSEDXODB-ZDUSSCGKSA-N 294.399 0.535 0 40 CCAB CN(C)C(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1 96181694 UHGPNSOSXONHTP-QWHCGFSZSA-N 280.299 0.812 0 40 CCAB O=C(c1cnccn1)N1C[C@@H]2CN([C@H]3CCOC3)C[C@@H]2C1 96182350 XMBBHGNQOULBAS-XQQFMLRXSA-N 288.351 0.269 0 40 CCAB C[C@H](O)CS(=O)(=O)CC(=O)N1c2ccccc2C[C@@H]1C 331332687 HZZHGAFVQNHZPU-QWRGUYRKSA-N 297.376 0.760 0 40 CCAB Cn1ncc(N2CCC[C@H](C(=O)O)C2)c(Cl)c1=O 96516184 GXLJDCQBSHBTRZ-ZETCQYMHSA-N 271.704 0.735 0 40 CCAB O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1Cc1cccnc1 96245079 SNCXBCYEPQVUHV-KGLIPLIRSA-N 295.346 0.966 0 40 CCAB COC(C)(C)CC(=O)N[C@@H]1CC(=O)N(C(C)C)C1=O 331123075 BWSDXUHNPOIENS-SECBINFHSA-N 270.329 0.454 0 40 CCAB C[C@H]1CN(c2ncnc3c2cnn3CCO)CCO1 97200266 NVZWZNZZBDHLEO-VIFPVBQESA-N 263.301 0.044 0 40 CCAB COCCc1nsc(N2CCC[C@H]2C(=O)NC2CC2)n1 97104400 PHZNLGIMASEKAR-JTQLQIEISA-N 296.396 0.974 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@@](C)(O)c2ccco2)c1 96026001 BGGADDCSWNHTAL-LLVKDONJSA-N 285.325 0.199 0 40 CCAB O=C1[C@@H](N2C(=O)[C@@H]3CCCN3C2=O)CCN1C1CC1 242001131 VDDDVWRHUKVIHH-UWVGGRQHSA-N 263.297 0.176 0 40 CCAB COC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc[nH]n1 248873153 VJOUVVBIGIFTDL-QXEWZRGKSA-N 263.297 0.823 0 40 CCAB CN(C)C(=O)CN1CCOC[C@@H](Cc2cccnc2)C1 257200419 ADGFXQIXOAMVQT-AWEZNQCLSA-N 277.368 0.661 0 40 CCAB CCN1CC[C@H](O)[C@@H](n2cnc3c(N)ncnc32)CC1 257230029 GAMAEIKLLOWLEX-UWVGGRQHSA-N 276.344 0.426 0 40 CCAB Cc1ccn(CCC(=O)N2CC[C@H](O)[C@@H](N(C)C)CC2)n1 257220956 DMYDYVYXSXAGQX-KBPBESRZSA-N 294.399 0.495 0 40 CCAB NC(=O)CN1CCC[C@](O)(COc2ccc(F)cc2)CC1 257246882 IWGPYBIQORXFCJ-OAHLLOKOSA-N 296.342 0.907 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1Cc2cncnc2C1 96366432 QVNFGVPDYPMQPZ-UHFFFAOYSA-N 280.309 0.786 0 40 CCAB CN(C)[C@H]1CN(Cc2ccc(OCCCO)cc2)C[C@@H]1O 585269618 CCWMDBCFYRFPIU-HOTGVXAUSA-N 294.395 0.555 0 40 CCAB CCc1ccc(CNC(=O)N2CCO[C@@H](C(N)=O)C2)s1 51687233 IZQFILPBGUYLMI-LLVKDONJSA-N 297.380 0.706 0 40 CCAB Cc1nnsc1C(=O)N1CCN(C[C@H](O)C2CC2)CC1 85436683 LYVVGDHRBBHGGB-NSHDSACASA-N 296.396 0.375 0 40 CCAB CC(C)(C)OC(=O)N1CC2(C1)CN(S(C)(=O)=O)C2 1252656439 INTPUYFHBFHEKO-UHFFFAOYSA-N 276.358 0.499 0 40 CCAB N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(-c2ccccc2)nn1 1548925284 VJQOFVKXNDJPEZ-YNEHKIRRSA-N 260.297 0.032 0 40 CCAB CCS(=O)(=O)N(CC(=O)O)Cc1ccccc1 1735215 DOAKFJHOHPLDHK-UHFFFAOYSA-N 257.311 0.923 0 40 CCAB COc1cc(OC)c2[nH]cc(C(=O)NCCO)c(=O)c2c1 35289162 AZAOBOBHKWCXIQ-UHFFFAOYSA-N 292.291 0.267 0 40 CCAB O=C(O)/C=C/C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1 1681378 LXWLHBPEOKDYLU-AATRIKPKSA-N 292.247 0.080 0 40 CCAB O=C(c1cnc(O[C@H]2CCOC2)c(Cl)c1)N1CC(O)C1 253405735 TUUVIMHZACJJDF-JTQLQIEISA-N 298.726 0.719 0 40 CCAB O=C(COC(=O)C1=NNC(=O)CC1)NCC1CCCCC1 6185567 GNBVQANYYYZOJG-UHFFFAOYSA-N 295.339 0.492 0 40 CCAB O=C1CO[C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2N1 1848354342 ZOJLGFWMCUKRGU-QWRGUYRKSA-N 280.711 0.679 0 40 CCAB Cc1cnc([C@@H]2CN(C(=O)c3ccc(O)nn3)CCO2)[nH]1 1848355427 IPAIVYQGBSZURF-JTQLQIEISA-N 289.295 0.427 0 40 CCAB CC(C)NC(=O)CN(C)[C@@H](C(N)=O)c1ccccc1 21311365 VDVROWOUHWCWAJ-CYBMUJFWSA-N 263.341 0.669 0 40 CCAB CC(C)OC[C@@H](O)CN1CCN(c2ccccn2)CC1 1469608 NWIIALRHJLBOBS-AWEZNQCLSA-N 279.384 0.990 0 40 CCAB NC(=O)c1ccc(NC(=O)CSC2=NCCN2)cc1 5020798 VCBFJYYQLYORIR-UHFFFAOYSA-N 278.337 0.416 0 40 CCAB CO[C@H]1CN(C(=O)c2csnn2)[C@@H]2CCCO[C@H]12 2055754604 HUKMOJBYMFCBQD-UTLUCORTSA-N 269.326 0.557 0 40 CCAB Cc1cc(NC(=O)[C@H](C)n2nc(C3CC3)ccc2=O)n[nH]1 575619063 FQKQOBIGGMOJNR-VIFPVBQESA-N 287.323 1.352 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)N1CC[C@@H](N)C1 50241802 MFKJOCNKONSOJA-SNVBAGLBSA-N 258.318 0.856 0 40 CCAB COCCCNC(=O)c1cnn(C)c1-n1cccc1 30812373 OURIYUWKXSTCHX-UHFFFAOYSA-N 262.313 0.977 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 40480607 PQZIKKQBXPZZQJ-OPRDCNLKSA-N 261.343 0.057 0 40 CCAB Cc1noc(C)c1CC(=O)N(C)[C@H]1CCS(=O)(=O)C1 40467499 ULBUBEMPDLXYHH-JTQLQIEISA-N 286.353 0.479 0 40 CCAB COc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1 299691 LSOZXKRNOZVDKS-UHFFFAOYSA-N 291.351 0.831 0 40 CCAB Cc1nc2ccccc2n1CCNC(=O)[C@H]1C[C@@H](O)CN1 40828724 VTOMPDDKERYYJC-DGCLKSJQSA-N 288.351 0.184 0 40 CCAB CN(C)S(=O)(=O)c1cccc(CN2CCOCC2)c1 21323788 MWJDIKLQRRNICH-UHFFFAOYSA-N 284.381 0.769 0 40 CCAB O=C1OCCN1NS(=O)(=O)c1ccc(F)cc1 480095 JHFPYVWVEKYUEV-UHFFFAOYSA-N 260.246 0.471 0 40 CCAB NC(=O)CSc1nc2ccccc2n1CC(N)=O 309939 HMMOHNLWFACURN-UHFFFAOYSA-N 264.310 0.099 0 40 CCAB O=c1ccc2c(Cl)cc(CN(CCO)CCO)cc2[nH]1 1717582 ZBBYVTFASNCKBF-UHFFFAOYSA-N 296.754 0.968 0 40 CCAB COC[C@@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@H]1OC 4692190 ZYGZAHUNAGVTEC-AJBSGBCOSA-N 250.291 0.049 0 40 CCAB CC(C)N(C(=O)CN1C(=O)C[C@@H](N(C)C)C1=O)C(C)C 84575431 KMSWBTRQGTUMIW-LLVKDONJSA-N 283.372 0.321 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@@H]2C1C1C=CC=CC=C1 101047831 ACWROOJBXBUYHQ-VXGBXAGGSA-N 269.304 0.929 0 40 CCAB C[C@H](O)CNc1cc(N2CCC[C@H]2CO)ncn1 107048245 YQUBBKCXZYEYHZ-UWVGGRQHSA-N 252.318 0.230 0 40 CCAB COc1ccccc1CN1CCN(CC(=O)O)CC1 35680652 WIDPTVPHUOMSOO-UHFFFAOYSA-N 264.325 0.897 0 40 CCAB COc1ccc(NC(=O)C(C)(C)NS(C)(=O)=O)cc1 172916814 KGETWNVFJVENRI-UHFFFAOYSA-N 286.353 0.962 0 40 CCAB O=C(c1cnccn1)N1CCN(c2cnccn2)CC1 44896640 SGAANYZDEMFRAY-UHFFFAOYSA-N 270.296 0.229 0 40 CCAB NC(=O)NCCC(=O)N1CCO[C@H](c2ccc(F)cc2)C1 44916875 DAHMCZGONAPUQR-LBPRGKRZSA-N 295.314 0.784 0 40 CCAB CN1N=C(C(=O)NCc2ccnc(N(C)C)c2)CCC1=O 44915868 TWACRPYAPTXQHD-UHFFFAOYSA-N 289.339 0.372 0 40 CCAB CCN1C[C@@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O 72234832 GDFOIQHKBXZBRX-RYUDHWBXSA-N 291.355 0.310 0 40 CCAB COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 101358093 UKBDXPSZFQKEHF-NDBYEHHHSA-N 299.282 0.916 0 40 CCAB COCCNC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 36644328 HHYPVKBILJFLTD-GZMMTYOYSA-N 258.343 0.203 0 40 CCAB Cc1cc(CS(=O)(=O)[C@@H](C)C(=O)NC2CC2)no1 46154731 JNWJPDJMNZLUIV-QMMMGPOBSA-N 272.326 0.565 0 40 CCAB CCNC(=O)N1CCCC[C@H]1CCNS(C)(=O)=O 48646693 JTHCJSAANGILSP-JTQLQIEISA-N 277.390 0.510 0 40 CCAB C[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13865620 HMBSIIBOLKFHGJ-CBAPKCEASA-N 289.291 0.994 0 40 CCAB COC(=O)c1ccc(CN(C)CC(=O)N(C)C)o1 39978752 PWMBCLBNXXDIAA-UHFFFAOYSA-N 254.286 0.586 0 40 CCAB COCc1nc(COC(=O)Cn2nc(C)cc2C)no1 96007141 PDJZKHNUNIMXOO-UHFFFAOYSA-N 280.284 0.773 0 40 CCAB O=C(Cn1cnc2ccccc21)N[C@@H]1CCS(=O)(=O)C1 14737615 MYBYFXMUTRURDD-SNVBAGLBSA-N 293.348 0.340 0 40 CCAB O=C(NCc1ccncc1)C(=O)Nc1ccncc1 9858952 BWKJPJNIMDHRKW-UHFFFAOYSA-N 256.265 0.732 0 40 CCAB NC(=O)NC(=O)CSc1ncn(-c2ccccc2)n1 4813610 LPAWYJMZHOXWKE-UHFFFAOYSA-N 277.309 0.554 0 40 CCAB COC[C@H](C)NC(=O)COC(=O)c1n[nH]c2ccccc12 5827065 QSABEAGMHHCVBV-VIFPVBQESA-N 291.307 0.871 0 40 CCAB COc1ccc(C(=O)OCC(=O)N2CCNC2=O)c(O)c1 7396418 IJBBIGJJVKOBET-UHFFFAOYSA-N 294.263 0.109 0 40 CCAB COc1cccc(COCC(=O)NCC(C)(C)C(N)=O)c1 71793043 SFNWHMXTKUJSKC-UHFFFAOYSA-N 294.351 0.840 0 40 CCAB COc1ccc(OC)c(S(=O)(=O)NCCCO)c1 8115633 LNIBIRFPITVVQK-UHFFFAOYSA-N 275.326 0.365 0 40 CCAB C[C@@]1(C(=O)N[C@H]2CCCS(=O)(=O)C2)CCCNC1 69143801 FMWPRUMJPSBQBZ-CMPLNLGQSA-N 274.386 0.070 0 40 CCAB CCc1nnc2n1CCN(Cc1cnc(C)cn1)C2 71871959 PKRUIFLMTNVYJD-UHFFFAOYSA-N 258.329 0.955 0 40 CCAB CC[C@@H]1CN(CC(=O)N2CCCC2)CCN1CCOC 69842207 NSNYDMJYXCGKJI-CQSZACIVSA-N 283.416 0.651 0 40 CCAB C[C@@H](O)CN1CCC(CN(C)CC(=O)N2CCC2)CC1 69901508 FBZPNAOZEOWSJT-CYBMUJFWSA-N 283.416 0.243 0 40 CCAB Cn1nnnc1SCCNC(=O)OCC(F)(F)F 69975547 HDEFSPDZKLITOQ-UHFFFAOYSA-N 285.251 0.591 0 40 CCAB CCN1CCC[C@H](Nc2ncnc3c2cnn3CCO)C1 97200372 ZPMNPGRIRKAMHS-NSHDSACASA-N 290.371 0.715 0 40 CCAB CCC[C@@](C)(NC(=O)COC[C@@H]1CCCO1)C(=O)O 95424451 SVQMEFRJZBJMSW-GXFFZTMASA-N 273.329 0.942 0 40 CCAB NS(=O)(=O)CC1CCN(c2ccccn2)CC1 75051129 JCCCIDNXLJOHMK-UHFFFAOYSA-N 255.343 0.587 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)COc1ccc(C(N)=O)cc1 89938024 SQWAAGWPUQLUSS-NSHDSACASA-N 291.351 0.327 0 40 CCAB O=C1O[C@@H]2C[C@H]1N(S(=O)(=O)c1cccs1)C2 75162569 MXBJERKZVQQPGM-RNFRBKRXSA-N 259.308 0.437 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C(=O)O 218603593 GXVJYWFLFXCNEP-QXEWZRGKSA-N 273.285 0.118 0 40 CCAB O=C(O)c1nccnc1C(=O)NCc1ccccn1 72404907 IDMSIUUWRDNJOR-UHFFFAOYSA-N 258.237 0.500 0 40 CCAB CCn1c(=O)[nH]c(C(=O)O)c(CN2CCCCC2)c1=O 222651900 HTTGTUFOYGHWNP-UHFFFAOYSA-N 281.312 0.241 0 40 CCAB O=C(NCc1ccccc1)C(=O)NC[C@H](O)c1ccoc1 75171930 GJJHWISXVVHHLP-ZDUSSCGKSA-N 288.303 0.746 0 40 CCAB CN1C(=O)CC[C@@H]1CN1CCN(c2ccccn2)CC1 618256811 XLYNNVPWSFYLPL-CYBMUJFWSA-N 274.368 0.824 0 40 CCAB O=C(Cn1cccn1)N1CC[C@H](Oc2cccnn2)C1 225413842 YPKIPWAESJVWRB-NSHDSACASA-N 273.296 0.353 0 40 CCAB N[C-]1C=[N+]2CC(I)=CC=C2N1 85221924 UWCNQOZYIKBYIN-UHFFFAOYSA-N 261.066 0.295 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N)[C@H]1O 85544029 WHBKUBZKEBXLNL-XQZGEAEESA-N 281.308 0.160 0 40 CCAB OCCN1CCO[C@@H]2[C@H](Cn3ccnc3)CC[C@H]21 96250346 PHGYABWWMIDBIO-YNEHKIRRSA-N 251.330 0.355 0 40 CCAB CCn1cc([C@@H]2[C@@H](C(=O)O)CCC(=O)N2C)cn1 96515703 SZZDWLGQKBRLOV-GXSJLCMTSA-N 251.286 0.897 0 40 CCAB C[C@H]1CN(C(=O)NCc2cccnc2)C[C@@]12CCNC2=O 96201624 QKYUQEKEFMQGGL-NHYWBVRUSA-N 288.351 0.749 0 40 CCAB O=C(COC[C@H]1CNCc2nccn2C1)N1CCCC1 96059131 HWVBFWFOAQKYGY-LBPRGKRZSA-N 278.356 0.242 0 40 CCAB Cc1nc(C)c(CC(=O)N2CC[C@](O)(CN(C)C)C2)s1 257248473 JDUUAPQDSCVXQH-AWEZNQCLSA-N 297.424 0.827 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cnco1 257297215 RGIXZEYAAJOFNI-VIFPVBQESA-N 262.269 0.920 0 40 CCAB CN(C)Cc1cnc([C@@H]2CN(c3ncccn3)CCO2)[nH]1 257215200 CPCXBJPLOUTUID-LBPRGKRZSA-N 288.355 0.839 0 40 CCAB C[C@@]1(C(N)=O)CN(Cc2ccccc2C(=O)O)CCO1 257337224 YRYALFQNZSGIPY-AWEZNQCLSA-N 278.308 0.461 0 40 CCAB Cc1ccnc(N2CCN(CC3(O)CCOCC3)CC2)n1 1252965741 VGKVNKHXFQPNBC-UHFFFAOYSA-N 292.383 0.449 0 40 CCAB C[C@]1(O)CN(CCO)CC[C@@H]1Oc1ccccc1 257331160 XRQQGZIJUPRSFV-KBPBESRZSA-N 251.326 0.883 0 40 CCAB NC(=O)[C@@]1(c2cnccn2)CCCN1Cc1ccncc1 257261666 LIIUKYPECDBNEY-HNNXBMFYSA-N 283.335 0.848 0 40 CCAB CN(C)C(=O)CN1CCC2(C1)CN(C(=O)C1CC(F)C1)C2 585098993 TYFRAQCUQAFXIU-UHFFFAOYSA-N 297.374 0.357 0 40 CCAB COCCN[C@@H]1CCN(Cc2ccccc2F)C[C@H]1O 36739945 JOXKWKJIYQCQSH-HUUCEWRRSA-N 282.359 0.997 0 40 CCAB COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1 1777699127 XIHYZZRVLQMHEO-RKDXNWHRSA-N 258.318 0.757 0 40 CCAB CCCc1noc(CN2C(=O)[C@@H]3CCCN3C2=O)n1 89960507 XZFUARFQMHLWRB-QMMMGPOBSA-N 264.285 0.949 0 40 CCAB COCCn1nnnc1[C@@H](C(C)C)N1CCOCC1 19446015 CTAYHTVWUHEJKS-LLVKDONJSA-N 269.349 0.349 0 40 CCAB O=C(NCCn1ncccc1=O)c1c(F)cccc1F 11856252 IVZHJDIDHVTPCH-UHFFFAOYSA-N 279.246 0.952 0 40 CCAB COc1cc(C[C@@H]2CC(C(N)=O)=NO2)cc2c1OCO2 12418908 CDMIUDSIVRSTLI-MRVPVSSYSA-N 278.264 0.597 0 40 CCAB O=C1O[C@H](N2CCN(CCO)CC2)c2ccccc21 19359513 TVIRJJOJUUVATH-ZDUSSCGKSA-N 262.309 0.466 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(CC(=O)Nc2cc(C)on2)C1 19746924 CWUCOZTYTDAHME-AWEZNQCLSA-N 294.355 0.770 0 40 CCAB Cn1ccc(C(=O)Nc2ccc(CC(N)=O)cc2)cc1=O 24492495 CRLVUUMNJOAEJQ-UHFFFAOYSA-N 285.303 0.665 0 40 CCAB O=C(NCc1nnn[nH]1)c1ccn(-c2ccccc2)n1 44928518 CNUAADNBWOYOSH-UHFFFAOYSA-N 269.268 0.315 0 40 CCAB CN1C[C@H]2CCN(C(=O)C3(F)CC3)CC[C@H]2S1(=O)=O 1565548919 ITSBXVHBKTULQR-NXEZZACHSA-N 290.360 0.371 0 40 CCAB COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@]21O 4270574 IPJBYSCSCXDDEE-XLDPMVHQSA-N 274.342 0.205 0 40 CCAB Cc1cccc(NC(=O)C[C@H](NCCO)C(=O)O)c1C 4280102 OSFXSZHYGSPZIT-LBPRGKRZSA-N 280.324 0.667 0 40 CCAB COCC(=O)N[C@H]1CCc2onc(C(=O)NC(C)C)c2C1 2055738614 BYALLARSNBUWEM-VIFPVBQESA-N 295.339 0.433 0 40 CCAB Cc1cncnc1N1CCN(c2ncnc3[nH]cnc23)CC1 1775974091 WLEQAWNCRCNILO-UHFFFAOYSA-N 296.338 0.778 0 40 CCAB CC(C)(C)OC(=O)[C@@H]1C[C@@H](N2[C@H]3CC[C@H]2CNC3)CCN1 618073237 KXAFDSBBVPWALY-XUXIUFHCSA-N 295.427 0.885 0 40 CCAB CNC(=O)c1ccc(CNC(=O)[C@H]2COCCO2)cc1 30839830 HQOFTQQPUGASKD-GFCCVEGCSA-N 278.308 0.078 0 40 CCAB CNC(=O)CCS(=O)(=O)Cc1nc(C(C)C)no1 40528700 IGHYKBIYUKMPSS-UHFFFAOYSA-N 275.330 0.244 0 40 CCAB O=C(c1nnn[nH]1)c1c(O)c2cccc3c2n(c1=O)CCC3 101492525 JUMIDXMQJUKHDK-UHFFFAOYSA-N 297.274 0.397 0 40 CCAB Cc1ccc(-n2nc(CO)c(C(=O)NC[C@@H](C)O)n2)cc1 21172564 PXVPNENRPDIIPL-SNVBAGLBSA-N 290.323 0.179 0 40 CCAB CN(C)C(=O)c1ccc(CNC(=O)c2nccnc2N)cc1 32902203 HBUFWHAHYCMIMM-UHFFFAOYSA-N 299.334 0.691 0 40 CCAB C[C@H](OCc1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 32977414 NXQIFLXOIXRRIF-WCQYABFASA-N 297.376 0.895 0 40 CCAB CC(C)NC[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 720 HHRNQOGXBRYCHF-GFCCVEGCSA-N 288.369 0.795 0 40 CCAB in-man CCOC(=O)c1cnc(N(C)C)nc1SC(=N)N 1635812 CWDLQHNWBNEQOE-UHFFFAOYSA-N 269.330 0.705 0 40 CCAB in-vitro CC[C@@](SCC(N)=O)(C(N)=O)c1ccccc1 2046530 KTRYGOHIGFWGSZ-LBPRGKRZSA-N 252.339 0.996 0 40 CCAB CCOC(=O)c1c(S(=O)(=O)N2CCCC2)n[nH]c1C 47670666 YXUZVUGPFPLZCV-UHFFFAOYSA-N 287.341 0.679 0 40 CCAB CC(C)N(CCNC(=O)CN1CSCC1=O)C(C)C 34170633 LCTBPTLQBCVIIZ-UHFFFAOYSA-N 287.429 0.754 0 40 CCAB O=C(Cc1ccc(-n2cnnn2)cc1)N1CCSCC1 20586456 YRYVWIFDQZZMNL-UHFFFAOYSA-N 289.364 0.780 0 40 CCAB Cc1ccc(-n2nnnc2CN2CCNCC2)cc1 26422813 BEHPXVDGHIHLDP-UHFFFAOYSA-N 258.329 0.376 0 40 CCAB C[C@@H](NC(=O)c1ccco1)C(=O)N1CCOCC1 57378652 CTZAIFBTZVFJLY-SECBINFHSA-N 252.270 0.257 0 40 CCAB CN(C)CCN1C(=O)[C@@H]2[C@@H]3CC[C@](C)(O3)[C@H]2C1=O 104259408 YQTZRPDWEOWTRA-WTBMIXGQSA-N 252.314 0.101 0 40 CCAB COc1ccc(CNCCNC[C@H](C)O)cc1OC 22074980 VOGXSQSRKXNNHE-NSHDSACASA-N 268.357 0.764 0 40 CCAB Cc1nn(-c2nc3c(c(=O)[nH]2)CCCC3)c(O)c1CCO 102955229 XKRQVJDEDQIFJY-UHFFFAOYSA-N 290.323 0.383 0 40 CCAB O=C(O)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O 100001762 QVKBNBWTDBEIPL-YWTHNDQWSA-N 261.277 0.514 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 101688248 QHISLNKQAONDBW-KZZRWZIVSA-N 265.309 0.805 0 40 CCAB COCC(=O)NC[C@@H](c1ccc(C)o1)N1CCOCC1 48333424 UEPCIWGSDMTSLR-LBPRGKRZSA-N 282.340 0.724 0 40 CCAB C[C@@]1(NC(=O)CCc2ccco2)CCS(=O)(=O)C1 48355634 SUTIBALXZMLDLC-GFCCVEGCSA-N 271.338 0.906 0 40 CCAB O=C(c1cnccn1)N1CCC[C@@H](n2cncn2)C1 72272175 MMNNVVJQZULSQT-SNVBAGLBSA-N 258.285 0.545 0 40 CCAB NC(=O)NC(=O)CCSc1nnc(NC2CC2)s1 12978645 VLJBLXPMRADMOR-UHFFFAOYSA-N 287.370 0.790 0 40 CCAB CCOC(=O)c1cnc2c(C(=O)OCC)cnn2c1N 4465788 NXFDIPGZEWOPDX-UHFFFAOYSA-N 278.268 0.665 0 40 CCAB CCOc1ccc(NC(=O)C(=O)N[C@H](CC)CO)cc1 4705212 HLYPIELJBBZPGZ-SNVBAGLBSA-N 280.324 0.911 0 40 CCAB NCCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 6884251 BVTADYQMHZDYIP-WDEREUQCSA-N 261.325 0.143 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)c1cnccn1)C2 97198605 TTYGESMLQLMTLR-JTQLQIEISA-N 257.297 0.726 0 40 CCAB CN(Cc1ncnn1C)Cc1nnnn1-c1ccccc1 72305640 ATXCPPOSHRWUHA-UHFFFAOYSA-N 284.327 0.423 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)c2cn(-c3ccccc3)nn2)C1 62118217 MEFMALHOBWMXSB-JTQLQIEISA-N 286.291 0.814 0 40 CCAB C[C@H](NC(=O)C1CCC1)C(=O)NCCCn1cccn1 71874798 DEGWMERCTUSKOU-NSHDSACASA-N 278.356 0.694 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)CCOCC(F)(F)F)CC1 71871193 XTTSNCJUJMGAEZ-SNVBAGLBSA-N 298.305 0.480 0 40 CCAB CCCC(=O)N1CSC[C@H]1C(=O)OCC(=O)OCC 71920429 JPUFGGOMWJHLBA-VIFPVBQESA-N 289.353 0.794 0 40 CCAB O=C1CC[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N1 82261544 CFBGRVHHZKMQJR-VIFPVBQESA-N 268.219 0.500 0 40 CCAB CC[C@@]1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 70415734 OVLCLMZNLVRXMG-SNVBAGLBSA-N 273.314 0.285 0 40 CCAB CCCN(CCC)S(=O)(=O)N[C@@H](C)C(=O)N(C)C 84755185 BYKSTNHKSABZQX-JTQLQIEISA-N 279.406 0.420 0 40 CCAB COCCN(CCOC)C(=O)c1ccc(C)[nH]c1=O 75118259 NWACIGGTSKTNOT-UHFFFAOYSA-N 268.313 0.418 0 40 CCAB C[C@H](NC(=O)NCCNc1cnccn1)c1nncn1C 89913975 GXYKPSBPLPEWNC-VIFPVBQESA-N 290.331 0.077 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)[C@H](C)n2cncn2)no1 76043891 VCKNWMBHMKCCPB-WPRPVWTQSA-N 276.300 0.894 0 40 CCAB CC[C@@H](CO)NCc1cnc(N2CCOCC2)nc1 62717753 PSFOMYGAFRKDOZ-LBPRGKRZSA-N 266.345 0.174 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)NC1CCCCC1 175673972 AUNJNCBNLGQMLX-UHFFFAOYSA-N 262.375 0.717 0 40 CCAB CC(C)(C)NC(=O)CN1CCC(C(=O)NC2CC2)CC1 55915389 FTOVYYSIWITEIY-UHFFFAOYSA-N 281.400 0.892 0 40 CCAB COC(=O)CNC(=O)CCn1cnc2ccccc2c1=O 36359731 CVUHJEPXEKAURK-UHFFFAOYSA-N 289.291 0.076 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)CCc2ccccc2)CCO1 72379481 SENRNAJGGHBKDC-HNNXBMFYSA-N 276.336 0.722 0 40 CCAB NCCn1cc(-c2nc(-c3ccccn3)no2)nn1 89696166 CYWUMSDUVLVAHF-UHFFFAOYSA-N 257.257 0.349 0 40 CCAB CCn1cc(C(=O)OCCNc2cccnn2)cn1 86016480 VFSRCSRSYSZDEN-UHFFFAOYSA-N 261.285 0.962 0 40 CCAB Nn1cnc2c(cnn2-c2ccc3c(c2)OCO3)c1=O 85397904 WLCPSJCMNBDFGW-UHFFFAOYSA-N 271.236 0.025 0 40 CCAB C[C@@H]1CCCCN1C(=O)Cn1ccnc1S(C)(=O)=O 81272624 ZLTIANXDHIQVNS-SNVBAGLBSA-N 285.369 0.688 0 40 CCAB O=C(N[C@H]1CNC[C@@H]1CO)OCc1ccccc1 199784890 SXLRAXWZYSBSDY-NEPJUHHUSA-N 250.298 0.493 0 40 CCAB O=C(N[C@H]1CCc2n[nH]c(=O)cc2C1)c1cccnc1O 225786224 HLTDWFLCYMYXJR-VIFPVBQESA-N 286.291 0.158 0 40 CCAB CCOC[C@@]1(C(=O)O)C[C@H]1CS(=O)(=O)CC 96526747 TXRMHJDXSJVDEO-WPRPVWTQSA-N 250.316 0.549 0 40 CCAB Cc1nc(CN2CCN(c3ncnc4[nH]cnc34)CC2)n[nH]1 96502006 PYKBGKBHSBRBHE-UHFFFAOYSA-N 299.342 0.102 0 40 CCAB O=C(Nc1nnn[nH]1)c1cccc(Nc2ncccn2)c1 95474066 KVDLXILBDXHMIF-UHFFFAOYSA-N 282.267 0.986 0 40 CCAB CCS(=O)(=O)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1 96053838 UYMBLFJKFQJDIB-CHWSQXEVSA-N 295.408 0.795 0 40 CCAB CNC(=O)[C@@]12CCO[C@@H]1CCN(C(=O)N1CCCC1)C2 96038774 GNKXHAYKBLPCJT-BXUZGUMPSA-N 281.356 0.429 0 40 CCAB CN(C)c1cc(NC(=O)N[C@@H]2CCCNC2)ncn1 333318987 MSILAFPRPNISAD-SECBINFHSA-N 264.333 0.416 0 40 CCAB CN(C)C(=O)c1cnn2c(C3CCNCC3)ccnc12 257240402 HTHGONIURFZIHA-UHFFFAOYSA-N 273.340 0.898 0 40 CCAB CNCC(=O)N1CC[C@@](C)(O)[C@H](Oc2cccc(F)c2)C1 257305054 SOFYOELMTNGIMF-UKRRQHHQSA-N 296.342 0.776 0 40 CCAB O=C(c1ccc2[nH]nnc2c1)N1C[C@H](O)[C@]2(CCCO2)C1 257241859 HZXNSAXKVNGUJJ-JSGCOSHPSA-N 288.307 0.324 0 40 CCAB C[C@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)C[C@H](N)CC2 262131090 GLWGUFJPBPIRNK-UDZFHETQSA-N 290.367 0.213 0 40 CCAB O=C1CC2(CCN(C(=O)c3csnn3)CC2)CN1 91411747 UPVFZWPOFOOQLT-UHFFFAOYSA-N 266.326 0.280 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cnco1 585288209 RMALYDLBMSAQAQ-IEBDPFPHSA-N 270.285 0.175 0 40 CCAB CCS(=O)(=O)N1CCOC[C@@H]1c1ncc(C)[nH]1 585181454 JPMBVLZWTIJYHV-SECBINFHSA-N 259.331 0.441 0 40 CCAB CN1CCN(CC2CCCCC2)C[C@H](C(N)=O)C1 585178741 KBDMDUKLJAETIG-CYBMUJFWSA-N 253.390 0.916 0 40 CCAB COCCN1CC[C@@H]2CN(C(=O)C3CC(F)C3)C[C@@H]2C1=O 585107834 KEVOMDAYUUUBIM-XVSSEFHLSA-N 298.358 0.688 0 40 CCAB C[C@H](NCCn1cccn1)C(=O)NC[C@H]1CCCO1 70016024 GJHYGFHGUAPTQK-NWDGAFQWSA-N 266.345 0.156 0 40 CCAB C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)cn1 72282378 GFLSSWNRQNSKKK-WDEREUQCSA-N 284.385 0.277 0 40 CCAB CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C 405294 LSUGHHYFYIEUPE-UHFFFAOYSA-N 251.290 0.436 0 40 CCAB C[C@H](C[S@](C)=O)N(C)Cc1cc(=O)n2ccsc2n1 97109128 IIIIQEFQIJMOSN-AYLIAGHASA-N 299.421 0.955 0 40 CCAB O=C1C(Cl)=C(Cl)[C@H](O)N1CCN1CCOCC1 1772715032 ODFQNVLUQFTGEI-VIFPVBQESA-N 281.139 0.168 0 40 CCAB CCn1ccc([C@H](C)NC(=O)c2nn(C)cc2C(=O)O)n1 12358024 XTFKYSYMEUNZQA-QMMMGPOBSA-N 291.311 0.826 0 40 CCAB O=C(O)CCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 12390908 WSGYAWVPVSKVDA-JTQLQIEISA-N 276.292 0.630 0 40 CCAB CS(=O)(=O)N1CC=C(C(=O)N2CCCCC2)C1 19572218 QAPHRBWNTZKDCB-UHFFFAOYSA-N 258.343 0.201 0 40 CCAB Cc1cc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)no1 244950850 FOHUWNUZNYUZPG-UHFFFAOYSA-N 292.295 0.139 0 40 CCAB CC(C)NC(=O)NC(=O)CN1C(=O)NC2(CCCC2)C1=O 5292800 FEUWEDVRMRCTCR-UHFFFAOYSA-N 296.327 0.085 0 40 CCAB NC(=O)CN1CCC(COc2cnccn2)CC1 1848769810 SGCCDIJOZTYVPG-UHFFFAOYSA-N 250.302 0.053 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc4cc(F)ccc34)C[C@@H]12 1888913591 RWNGWLNTMMSNOX-AOOOYVTPSA-N 286.266 0.478 0 40 CCAB CNC(=O)c1ccc(NCCN2CCOCC2)c(N)c1 212215463 GZPBHIXICXOMOC-UHFFFAOYSA-N 278.356 0.373 0 40 CCAB COc1ccc(CN(C)CC(=O)N2CCNC2=O)cc1 7652995 UFBPWSBTOAFPKN-UHFFFAOYSA-N 277.324 0.679 0 40 CCAB CCCNC(=O)CN(C)C[C@H](O)COc1ccccc1 14200949 GFUPIOIICKUCIH-ZDUSSCGKSA-N 280.368 0.884 0 40 CCAB CN1CCC[C@@]2(C1)CN(C(=O)C1(F)CC1)CCO2 1614973462 GYQGDNFDSHUDQC-GFCCVEGCSA-N 256.321 0.812 0 40 CCAB CC[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 5368539 VMUKAGNDJHKTFP-CVPUBMOQSA-N 251.282 0.881 0 40 CCAB COc1ccc(Nc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1 13544420 ZOIJTHOTSFXROS-UHFFFAOYSA-N 287.279 0.702 0 40 CCAB COc1cc([C@H]2ON=C(C(N)=O)[C@H]2C)cc2c1OCO2 15081297 UMNZRMMMUWQLSF-KBUNVGBDSA-N 278.264 0.973 0 40 CCAB C[C@H](C(=O)NCc1ccc(F)cc1)S(C)(=O)=O 40105232 MSXDVKBVONNNQH-MRVPVSSYSA-N 259.302 0.875 0 40 CCAB Cc1ccc(C(=O)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 40468668 LXIYGBLXKIKLMZ-NSHDSACASA-N 281.333 0.481 0 40 CCAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)NCCc1ccccn1 32657789 QYARZDAUIAUYRK-AAEUAGOBSA-N 275.352 0.903 0 40 CCAB CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C 334543 WYLFPCOQIFSZFJ-UHFFFAOYSA-N 293.371 0.926 0 40 CCAB Cn1nc(C(=O)N=c2[nH]cc[nH]2)c2ccccc2c1=O 79495576 VNWNYFNYDSKPMZ-UHFFFAOYSA-N 269.264 0.331 0 40 CCAB O=C(O)CC[C@H](NC(=O)c1ccccc1C(=O)O)C(=O)O 3874680 QIWKCQDJZPRXNS-VIFPVBQESA-N 295.247 0.433 0 40 CCAB O=C(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@]21O 4073925 JGIJPQOHFHIFJA-NYNCVSEMSA-N 260.315 0.117 0 40 CCAB biogenic COC[C@@H](O)CN(C)S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 42515797 WISLKIUWYDVOAG-TUAOUCFPSA-N 294.417 0.148 0 40 CCAB O=C(NCCO)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1 4983803 QCOAAPJHYCTDQV-KAMYIIQDSA-N 299.330 0.894 0 40 CCAB Cc1sc(C(N)=O)cc1S(=O)(=O)NC(C)C 6679950 OYUVESAVSIVRBB-UHFFFAOYSA-N 262.356 0.842 0 40 CCAB CCCCS(=O)(=O)NCCn1ncc2c1c(C)nn2C 57279778 IIFHVPUZKZVBBO-UHFFFAOYSA-N 299.400 0.798 0 40 CCAB C[C@@H]1C[C@H](N2CCN(c3nccs3)CC2)C(=O)O1 43610700 IHUOQWOCNAQQIW-ZJUUUORDSA-N 267.354 0.969 0 40 CCAB O=C(c1cn[nH]c1)N1CCN(c2ccccn2)CC1 35732428 VCOHZTSMODNTJH-UHFFFAOYSA-N 257.297 0.767 0 40 CCAB in-vitro COC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 100634649 XXSHSQUHWOLXHX-QKZHPOIUSA-N 293.319 0.120 0 40 CCAB CCOC(=O)N1CCN(c2nccc(OC)n2)CC1 10109467 CLLSTXCWJJFYCI-UHFFFAOYSA-N 266.301 0.764 0 40 CCAB CC(C)OCCCNC(=O)CN1CSCC1=O 44870606 UVJJHLPWCZKYIG-UHFFFAOYSA-N 260.359 0.451 0 40 CCAB O=C(CN1CCCC1=O)NCc1ccc2c(c1)OCCO2 44868867 SNCGFNGRXJTYAM-UHFFFAOYSA-N 290.319 0.696 0 40 CCAB C[C@H]1CN(C(=O)NCCCn2cccn2)CCO1 44968366 WXPNERBROXGLNO-NSHDSACASA-N 252.318 0.704 0 40 CCAB Cc1nn(C)c2cnn(CCNC(=O)c3ccccn3)c12 57279802 KINDAVDABLHMFV-UHFFFAOYSA-N 284.323 0.903 0 40 CCAB Cn1c(=O)c2[nH]c([C@H]3C[C@@H]4CC[C@@H]3C4)nc2n(C)c1=O 100267923 UZJCKVSZSVKARK-HLTSFMKQSA-N 274.324 0.864 0 40 CCAB C[C@H]1COCCN1C(=O)CNC(=O)NCc1ccccc1 25139745 BPDJXHRTSHWTII-LBPRGKRZSA-N 291.351 0.733 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2cnn(C)c2)[C@H](C)CO1 46033683 DVBFGDLNGHJJAR-RKDXNWHRSA-N 259.331 0.218 0 40 CCAB CC(C)CNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 2726286 YCQUQBLBGJHTHK-UHFFFAOYSA-N 275.308 0.462 0 40 CCAB CN(Cc1ccnn1C)C(=O)Cn1nnc2ccccc21 28233636 RAQQZJZWEHTYQH-UHFFFAOYSA-N 284.323 0.823 0 40 CCAB COC(=O)c1cccc(NC(=O)[C@H]2CCS(=O)(=O)C2)c1 9154839 XKYQUZLTUUTUKP-JTQLQIEISA-N 297.332 0.846 0 40 CCAB CC(C)N(C)C(=O)CN1C[C@H](C(N)=O)Oc2ccccc21 9379087 JTVGCINUQNBDLU-CYBMUJFWSA-N 291.351 0.606 0 40 CCAB COCCNC(=O)N1CCCC[C@H](N2CCN(C)CC2)C1 93886194 URAXJYKFAQWVQJ-AWEZNQCLSA-N 298.431 0.444 0 40 CCAB CSCCCN1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1 15066776 BFUURRKIUHVBQO-ZIAGYGMSSA-N 288.457 0.631 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@@H](O)C(=O)O)c(C)c1 90262815 IFXVUJDHUDTVQK-SECBINFHSA-N 273.310 0.027 0 40 CCAB COc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)cc1 82260920 BQHKXTVJEOLQDY-JTQLQIEISA-N 262.265 0.230 0 40 CCAB CCc1nc2n(n1)C[C@@H](Nc1ncnc3c1cnn3C)CC2 69620975 ROOBQXXUAPAPRW-VIFPVBQESA-N 298.354 0.944 0 40 CCAB COC(=O)c1ccc(=O)n(CC(=O)N[C@@H](C)C(C)C)c1 22322770 GGDCSHBIMYAIES-JTQLQIEISA-N 280.324 0.796 0 40 CCAB CCOC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 8734622 MMPBMALSWDWGJI-QMMMGPOBSA-N 282.321 0.677 0 40 CCAB CC(C)[C@H](O)CC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1 95446915 GDWBCWUZHPTHCX-HZSPNIEDSA-N 284.400 0.763 0 40 CCAB C[C@H](CO)CNC(=O)CCNC(=O)NC1CCCCC1 95431058 XBWYGOJBHIEEOP-NSHDSACASA-N 285.388 0.753 0 40 CCAB Cc1cc(C(=O)NCCSCCCO)n(C)n1 89591722 MEYQMNJKGYEEHA-UHFFFAOYSA-N 257.359 0.574 0 40 CCAB CCNC(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O 408608306 LDBAZLWCWRNJJE-UHFFFAOYSA-N 288.344 0.723 0 40 CCAB Cc1nnc([C@H](NC(=O)c2ccc(F)cc2)C(N)=O)o1 27026356 VLSHDLAQWQKXHR-SECBINFHSA-N 278.243 0.474 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21 306129871 IPFWTJGFUMLWPW-RYUDHWBXSA-N 278.356 0.355 0 40 CCAB COC(=O)CCNC(=O)c1cc(C)nc2c1c(C)nn2C 32990124 NCYHOKYGAPKEOJ-UHFFFAOYSA-N 290.323 0.878 0 40 CCAB CNC(=O)COc1cccc(N[C@@H]2CCCCNC2=O)c1 30493209 VEWYCHOTBKRINF-CYBMUJFWSA-N 291.351 0.892 0 40 CCAB COc1ccc(N2C(=O)[C@@H](OC)[C@H]2C(=O)O)cc1 218276530 ONOFDFINXRKRNS-UWVGGRQHSA-N 251.238 0.510 0 40 CCAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218248976 OJHIAMYBXQIIKY-GVXVVHGQSA-N 283.349 0.535 0 40 CCAB Nc1nn(CCC(=O)O)cc1I 72339470 BJLYZRBBMVLYNH-UHFFFAOYSA-N 281.053 0.545 0 40 CCAB CC(C)(CO)NC(=O)[C@H]1CCCN(c2ncccn2)C1 79485041 NPEVWXXIYFGFDX-NSHDSACASA-N 278.356 0.580 0 40 CCAB CCNc1nc(NCC)nc(NNC(=S)NC)n1 73667124 CQHYSUWAGMCERQ-UHFFFAOYSA-N 270.366 0.156 0 40 CCAB CC(C)(C)S(=O)(=O)CCNC(=O)[C@H]1CCCO1 78679665 MTHVDVMKJQZBLH-SECBINFHSA-N 263.359 0.495 0 40 CCAB Cc1nc([C@H]2CCCN2S(C)(=O)=O)cc(=O)[nH]1 72357116 HLJWDZKRQALDPR-SECBINFHSA-N 257.315 0.175 0 40 CCAB CCN1CCC[C@H](NC(=O)N2CC(=O)N(CC)C2)C1 189979718 BDRKVIBCOBZFLT-NSHDSACASA-N 268.361 0.302 0 40 CCAB Cc1cc(N2C(=O)[C@@H](C)NC2=S)ccc1-n1cnnn1 48434041 JFDKNTKAADJSNV-MRVPVSSYSA-N 288.336 0.580 0 40 CCAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC1CC1 48391181 CYIFCKYWNRMSCG-NHCYSSNCSA-N 283.397 0.991 0 40 CCAB biogenic COC(=O)c1cncc([C@H]2C[C@H](O)C(=O)N2C)c1 44136373 DNFIWDMDMFAVNN-ZJUUUORDSA-N 250.254 0.132 0 40 CCAB in-vitro CCNC(=O)C[C@H]1CCCCN1S(=O)(=O)C1CC1 225453651 ACRBPDYHNGZELA-SNVBAGLBSA-N 274.386 0.859 0 40 CCAB O=C(c1ccccn1)N1CC[C@@H](N2C(=O)COC2=O)C1 225698606 ZPGPOVNLQJYRDL-SECBINFHSA-N 275.264 0.275 0 40 CCAB CC1(C)CN(CC(F)(F)F)CCN1CC(N)=O 96492531 REKYGDQMEMEOPN-UHFFFAOYSA-N 253.268 0.430 0 40 CCAB CC(C)NC(=O)[C@H]1C[C@@H]2CN(Cc3cnn(C)c3)C[C@H]1O2 96083579 GNYNLAHLXMIANI-HZSPNIEDSA-N 292.383 0.534 0 40 CCAB COc1cc(CNC(=O)N2CCC(C(N)=O)CC2)ccn1 26306582 YOLWQDDXZXRMLN-UHFFFAOYSA-N 292.339 0.497 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2C[C@H](O)Cn2cccn2)c1 70040159 CWUCRLACRHTBTM-GJZGRUSLSA-N 289.383 0.914 0 40 CCAB O=C1CNC(=O)N1C1CN(c2nc3ccccc3o2)C1 1776009306 ZYEBUIDSACNBLB-UHFFFAOYSA-N 272.264 0.568 0 40 CCAB CN1CCN(C(=O)CCS(=O)(=O)C2CCCC2)CC1 47704448 MSUCMRGCAXWNHK-UHFFFAOYSA-N 288.413 0.508 0 40 CCAB COc1ncccc1NC(=O)N[C@H]1CCC[C@H]1C(N)=O 76069241 GGECPCDMQGGKDC-BDAKNGLRSA-N 278.312 0.866 0 40 CCAB CN(C)c1nc(CNC(=O)N2CCC[C@H]2CO)cs1 96447365 YWVXMDJZDPQJJW-JTQLQIEISA-N 284.385 0.875 0 40 CCAB CCCN1C(=S)S[C@H]2CS(=O)(=O)C[C@@H]21 5430845 FGCRZISUIGLHFA-BQBZGAKWSA-N 251.398 0.896 0 40 CCAB CCc1nn(CC(N)=O)c(=O)c2cc3sccc3n12 12115284 MBFJZWQGDCIJKR-UHFFFAOYSA-N 276.321 0.758 0 40 CCAB CCN1CCCC[C@H]1CNC(=O)Cc1nonc1N 19527275 NDFYETVNLGJUQG-VIFPVBQESA-N 267.333 0.185 0 40 CCAB CC(C)[C@@H](Cn1nccn1)NS(=O)(=O)c1cnn(C)c1 238859646 KKSNJJWHOZDFIJ-LLVKDONJSA-N 298.372 0.015 0 40 CCAB C[C@@H](Cn1cncn1)NC(=O)c1cc(-c2cccnc2)[nH]n1 19457948 RYQDTLYQMRCCOO-JTQLQIEISA-N 297.322 0.882 0 40 CCAB Cn1c(N2CC[C@@](F)(C(N)=O)C2)nc2ccccc2c1=O 1888844517 CXROHCDICAISJG-AWEZNQCLSA-N 290.298 0.337 0 40 CCAB CC(C)CN(CC(N)=O)C(=O)[C@H]1CCC[C@H](C(=O)O)C1 108656682 QRHACLIJNQXTPW-QWRGUYRKSA-N 284.356 0.847 0 40 CCAB NC(=O)CCS(=O)(=O)CCN1CCCc2ccccc21 7587877 MXIIJENPGWACSW-UHFFFAOYSA-N 296.392 0.729 0 40 CCAB c1ccc2c(c1)C[C@H](CNc1ccc3nnnn3n1)O2 25569948 ABGYEGJGFGPHFH-SNVBAGLBSA-N 268.280 0.935 0 40 CCAB CN(C)C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)C1 257253130 JXRWQIGPBXMIOV-CYBMUJFWSA-N 284.381 0.374 0 40 CCAB CCN1C[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@@H]2C1=O 2056214936 ADEOKQIUTCEYCT-MNOVXSKESA-N 266.341 0.228 0 40 CCAB Cc1ncnc2c1CCN(C(=O)c1csnn1)CC2 1565543003 WXNMLESMHLUBLJ-UHFFFAOYSA-N 275.337 0.878 0 40 CCAB Cn1c(N2CCC[C@@H]2C(N)=O)nc2ccccc2c1=O 2298049588 MGCVBXANJQAZRS-LLVKDONJSA-N 272.308 0.388 0 40 CCAB CCOc1ncccc1CNC(=O)C1=COCCO1 30309420 BHUPRWSRRSHMKR-UHFFFAOYSA-N 264.281 0.985 0 40 CCAB COCCOCC(=O)NC1CCN(c2ncccn2)CC1 40548733 XOIGRHKLLMEMLZ-UHFFFAOYSA-N 294.355 0.225 0 40 CCAB COC[C@H](C)NC(=O)c1ccc(-n2cnnn2)c(C)c1 40510373 HPHMDQTXEZPDEL-JTQLQIEISA-N 275.312 0.735 0 40 CCAB O=C(/C=C/c1ccc2c(c1)OCO2)Nn1cnnc1 373029 APZAXFWWYMDQRZ-DUXPYHPUSA-N 258.237 0.790 0 40 CCAB CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 339576 OBICUUZIFJULJA-UHFFFAOYSA-N 288.307 0.150 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)C[C@@H]2CCCO2)C1 78899138 IYGRRVGCYPPUMH-SDDRHHMPSA-N 276.402 0.425 0 40 CCAB CS(=O)(=O)NC(=O)c1cnn(Cc2ccccc2)c1 42280420 ZWRCHGHVXCZRPF-UHFFFAOYSA-N 279.321 0.621 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)CN1CCCCCC1=O 42367940 XLBWPIRPBBCYMB-GFCCVEGCSA-N 278.356 0.790 0 40 CCAB CN(Cc1ccncc1)C(=O)N[C@H]1CCS(=O)(=O)C1 42869303 KYSDBLRAABKNNF-NSHDSACASA-N 283.353 0.410 0 40 CCAB CN(C)[C@H](CNC(=O)c1ccn(C)c(=O)c1)C1CC1 55719629 ZMYRYIDCMMXNEM-GFCCVEGCSA-N 263.341 0.455 0 40 CCAB O=C(O)CN1C(=O)N[C@H](c2ccc(F)cc2)C1=O 57842096 XCLQQWAGENISQI-SECBINFHSA-N 252.201 0.503 0 40 CCAB C[C@H]1c2ncc(Cn3cncn3)n2CCN1[C@H]1CCOC1 107218877 LOKCBFVXKHNIPH-RYUDHWBXSA-N 288.355 0.688 0 40 CCAB CN(Cc1ccco1)C(=O)[C@@H]1CCCN1S(C)(=O)=O 48236968 IUMVCIUUDDPZAA-NSHDSACASA-N 286.353 0.662 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)c3ccsc3)CC2)N1 44894582 CZMQXGRCRZIVKR-UHFFFAOYSA-N 279.321 0.562 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1c(F)cccc1F 45744669 AYHBERORZMIYBV-UHFFFAOYSA-N 264.253 0.071 0 40 CCAB C[C@H](C(N)=O)N1CCN(C(=O)c2ccccc2)CC1 37207185 DNEFGMIBFITFPL-LLVKDONJSA-N 261.325 0.318 0 40 CCAB CC(C)NC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 5000096 CHBFXENYSUMTFN-UHFFFAOYSA-N 275.308 0.225 0 40 CCAB O=C(Cc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1 4504821 BVPRNAUFEVMXLO-LLVKDONJSA-N 271.313 0.672 0 40 CCAB CN(C)C(=O)COc1ccc(Cl)cc1C(N)=O 7022638 MYUYJICOVOHLPS-UHFFFAOYSA-N 256.689 0.906 0 40 CCAB CCc1cc(C(=O)N(CC)CCC(=O)O)n(C)n1 90125583 NRGDFLHQDMXYJZ-UHFFFAOYSA-N 253.302 0.919 0 40 CCAB O=S(=O)(Nc1cn[nH]c1)c1cccc2nonc12 90230601 YLRLISXETQUDKR-UHFFFAOYSA-N 265.254 0.747 0 40 CCAB O=C1CCC(C(=O)NC[C@H](CO)Cc2cccs2)=NN1 67954919 IBHLAMHQSWUTOA-SECBINFHSA-N 295.364 0.281 0 40 CCAB CCONC(=O)[C@@H](Cc1ccc(F)cc1)n1nnnc1C 68062988 UYPWLJOYQNINPB-GFCCVEGCSA-N 293.302 0.972 0 40 CCAB Cc1nc(C(=O)N[C@@H]2CCC(=O)NC2=O)c(C)s1 82264901 FNYSYRRQQICBBB-SSDOTTSWSA-N 267.310 0.295 0 40 CCAB CCOC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1CCCC1=O 72281771 GQSDZMJLCGVNML-JQWIXIFHSA-N 284.356 0.701 0 40 CCAB CC(C)[C@@H](CNC(=O)NC[C@H](C)O)N1CCOCC1 97101362 RVPRCTYUMBQYTI-NWDGAFQWSA-N 273.377 0.023 0 40 CCAB C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccn1C 72300561 PCBRPCYPVJXVPI-AAEUAGOBSA-N 285.413 0.785 0 40 CCAB CO[C@@H]1CN[C@H](C(=O)N(C)CCC(F)(F)F)C1 88420608 MKUZWLCIHGJQNC-YUMQZZPRSA-N 254.252 0.774 0 40 CCAB CC(=O)N[C@@H](C)C(=O)N1CCC[C@H](c2cc(C)[nH]n2)C1 89598931 OGRUCFGRFNULKC-JQWIXIFHSA-N 278.356 0.949 0 40 CCAB Cc1ccc(C(=O)N[C@H](C)Cn2cncn2)c(=O)[nH]1 75123958 IPCRSGAQGUKOLR-SECBINFHSA-N 261.285 0.093 0 40 CCAB CCNS(=O)(=O)CCNC(=O)N(C)CC1CCC1 78925747 NGGNVMVNPJKMQT-UHFFFAOYSA-N 277.390 0.367 0 40 CCAB CCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O 36863838 OEQNCQGPRYGDBT-UHFFFAOYSA-N 272.326 0.991 0 40 CCAB CNC(=O)CNC(=O)CCOc1cc(C)cc(C)c1 44670612 PLAXBQDOHYFYMX-UHFFFAOYSA-N 264.325 0.935 0 40 CCAB O=C([C@H]1CCc2n[nH]c(=O)cc2C1)N1CCSCC1 217568051 LESOBCUFEWKXRI-VIFPVBQESA-N 279.365 0.450 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2CCCCCC2)n(C)n1 40757555 LSLFXZBMVYJEJW-UHFFFAOYSA-N 278.356 0.861 0 40 CCAB O=c1cccnn1C[C@@H](O)COCc1ccccc1F 195255572 LTZSTONAKQRAGK-GFCCVEGCSA-N 278.283 0.960 0 40 CCAB COCCN1C[C@@]2(CCCN(C(=O)c3ccco3)C2)C1=O 96203033 OSKDDOBSYZFHPQ-HNNXBMFYSA-N 292.335 0.991 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(Cc3cncn3C)CC[C@H]21 96082300 ZBRCCLLBAJNSRH-CABCVRRESA-N 292.383 0.632 0 40 CCAB Cn1nccc1C(=O)N1CCC2(CCC(=O)N2)CC1 96227996 VHOHSWOJIAFBDH-UHFFFAOYSA-N 262.313 0.305 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)C2CCCC2)CCN1C 257257932 KRRRXYAFBKFXOZ-LLVKDONJSA-N 253.346 0.065 0 40 CCAB O=C(c1ccoc1)N1CC[C@@H](N2C(=O)CNC2=O)C1 575605647 LZAUHYPDWFZCGJ-SECBINFHSA-N 263.253 0.046 0 40 CCAB CN1C[C@H](CO)CC12CN(C(=O)C1CC=CC1)C2 585093900 ODWZXTKHSBSQSG-LLVKDONJSA-N 250.342 0.478 0 40 CCAB CCOCc1nnc2n1CCN(Cc1cn[nH]c1)[C@H](C)C2 585097901 OVYPDIMGTWLSCJ-LLVKDONJSA-N 290.371 0.985 0 40 CCAB CN1C(=O)c2cccn2[C@H]2CN(C(=O)C3CC(O)C3)C[C@@H]21 585109845 AUDKDUZDJDEGDU-HFCHRNICSA-N 289.335 0.097 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)c2cncc(C)c2)[C@@H]1O 585285479 DRDLDFAPUIKUAT-UPJWGTAASA-N 280.324 0.142 0 40 CCAB CC[C@H](C)n1nccc1NC(=O)[C@H](C)N1CCNC(=O)C1 69420097 HSGLYIYGRJUBPM-QWRGUYRKSA-N 293.371 0.613 0 40 CCAB C[C@@H]1CN(C(=O)C(=O)Nc2cccnc2)C[C@@H](C)O1 48722219 FVZBQQMRUFSZSC-NXEZZACHSA-N 263.297 0.656 0 40 CCAB O=C(O)CNC(=O)C1(c2ccccc2)CCOCC1 82266103 BVJYWTQLGYEUCQ-UHFFFAOYSA-N 263.293 0.936 0 40 CCAB Cc1ccc(C(=O)N2CCO[C@@H](CC(=O)O)C2)n1C 91293059 OASKYIZIXJYDDI-JTQLQIEISA-N 266.297 0.649 0 40 CCAB CC(C)(C)OC(=O)N1CC2(C1)[C@H](CN)CCS2(=O)=O 91303257 HCZVHKHJUDCZEO-VIFPVBQESA-N 290.385 0.369 0 40 CCAB C[C@H](CO)CNS(=O)(=O)Cc1ccccc1F 89901325 YXTJCMXIYBIXLR-VIFPVBQESA-N 261.318 0.874 0 40 CCAB O=C(O)CCN1CCN(C(=O)c2cc(Cl)c[nH]2)CC1 35686915 FQQDCRMSUZMUEE-UHFFFAOYSA-N 285.731 0.901 0 40 CCAB O[C@H]1C=C2[C@H](C[C@H]1O)N1Cc3cc4c(cc3[C@H]2C1)OCO4 14636701 JKZMYBLUKAMPKM-ZOBORPQBSA-N 287.315 0.749 0 40 CCAB biogenic,in-vitro Cc1cc(C)n([C@@H](C)CNC(=O)c2nonc2N)n1 19573215 KTNNWHBJODPGTJ-QMMMGPOBSA-N 264.289 0.456 0 40 CCAB CC(C)OCCCNC(=O)C(=O)NCCCOC(C)C 4551258 HVZKKUGBZNJNFL-UHFFFAOYSA-N 288.388 0.849 0 40 CCAB CN(Cc1ccccc1Cl)[C@@H]1CS(=O)(=O)C[C@@H]1O 42210305 UKVDFIWLZCWQAA-NEPJUHHUSA-N 289.784 0.930 0 40 CCAB C/C=C(\C)C(=O)O[C@H](/C=C/[C@H](O)[C@H](C)O)[C@@H]1C=CC(=O)O1 105152905 ZABCZCJKVSSDHF-ZBVXKVBMSA-N 296.319 0.644 0 40 CCAB biogenic,in-vitro Cc1cnc(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@@H]3C2)cn1 253403393 PTICUDOJESWFRR-KGYLQXTDSA-N 277.324 0.851 0 40 CCAB Cn1ccc(S(=O)(=O)NCC2(N)CCCCC2)c1 36266731 QXGYSCYDLASYHY-UHFFFAOYSA-N 271.386 0.965 0 40 CCAB in-vitro Cc1ccc(O[C@H]2CCN(C(=O)Cn3cncn3)C2)nc1 238921406 TYPKOWSWZALLGX-LBPRGKRZSA-N 287.323 0.661 0 40 CCAB CN(C)S(=O)(=O)N(C)C[C@@H]1COc2ccccc2O1 27975466 AMRBQRBYWISDGT-SNVBAGLBSA-N 286.353 0.565 0 40 CCAB Cc1cc(NCCCN2CCOCC2)n2ncnc2n1 32533574 RQOBKGUGXSZNGX-UHFFFAOYSA-N 276.344 0.567 0 40 CCAB Cc1nccc(CN2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)n1 2037980853 KDMNDAISLLUGCR-JSGCOSHPSA-N 290.367 0.464 0 40 CCAB CC(C)(C)OC(=O)N1CCNC[C@@H](OCC(=O)O)C1 1565504988 MCVUAFOGMMXPSY-SECBINFHSA-N 274.317 0.297 0 40 CCAB O=C(NCC1CC1)[C@@H]1C[C@]12CCN(C(=O)c1cc[nH]n1)C2 1565549499 YCSVLVINZZZILW-NHYWBVRUSA-N 288.351 0.788 0 40 CCAB O=C(NCc1ccncc1)c1c(O)nc2ccccn2c1=O 9830225 RKRXCMRSWDLOIM-UHFFFAOYSA-N 296.286 0.725 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc(Cl)ccn1 37982152 PGQBRSWSTLPRPK-QMMMGPOBSA-N 288.756 0.900 0 40 CCAB CN1CCN(NC(=O)C(=O)NC2CCCCCC2)CC1 38681189 ZUINKUCWYUQXFS-UHFFFAOYSA-N 282.388 0.104 0 40 CCAB Cc1ccc(-n2cc[nH]c(=NN)c2=O)cc1Cl 2298159229 QVPAQEWTHCQLQM-UHFFFAOYSA-N 250.689 0.902 0 40 CCAB COC(=O)[C@@H](NC(=O)N1CCN(C)CC1)C(C)C 5156491 WLKPNPXDNZHFRR-JTQLQIEISA-N 257.334 0.141 0 40 CCAB CC[C@H](CNC(=O)c1nccnc1N)N1CCCC1 32660065 GQJFTLHNNFPTCO-SNVBAGLBSA-N 263.345 0.663 0 40 CCAB NC(=O)c1ccc(N2CCC([C@@H]3CCCN3)CC2)nn1 95013091 OYUNELMCJPNPKL-NSHDSACASA-N 275.356 0.544 0 40 CCAB CC(=O)NCCNC(=O)c1oc2c(c1C)C(=O)CCC2 42298216 CQXQZHRNQNDNHW-UHFFFAOYSA-N 278.308 0.973 0 40 CCAB O=C(NCCc1ccccn1)N[C@H]1CCS(=O)(=O)C1 54028048 NHWDUGXXSVQVAS-NSHDSACASA-N 283.353 0.110 0 40 CCAB Cc1ccc(NC(=O)C(=O)NC[C@H](C)O)c(C)c1 3057436 IQSBTIKMOSQPAT-JTQLQIEISA-N 250.298 0.739 0 40 CCAB C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccccc1)C(=O)O 3156309 IOKQHWCEKSZZKP-RKDXNWHRSA-N 264.281 0.394 0 40 CCAB COc1ccc(CC(=O)N2CCN(C=O)CC2)cc1OC 10282835 XXXDLTGJJSSXFT-UHFFFAOYSA-N 292.335 0.547 0 40 CCAB Nc1nccnc1C(=O)Nc1cnn(C[C@H]2CCCO2)c1 43282312 HDSCXEYYKBYUQX-SNVBAGLBSA-N 288.311 0.687 0 40 CCAB CC(=O)N1CCCN(Cc2ccn(C)c(=O)c2)CC1 51154305 BNAQLWFFNYNRPE-UHFFFAOYSA-N 263.341 0.440 0 40 CCAB CO[C@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)c1ccccc1 44951627 SEQJWKWBUXQRCJ-YPMHNXCESA-N 297.376 0.925 0 40 CCAB C[C@H]1CCC(=O)[C@@H](C(=O)C[C@@H]2CC(=O)NC2=O)C1 100250537 UTGHRSAEFPGUFV-YIZRAAEISA-N 251.282 0.614 0 40 CCAB CCOC(=O)Cn1c(=O)n(C(C)C)s/c1=N\C 103693348 UAWCDZDLJHXEJQ-LUAWRHEFSA-N 259.331 0.386 0 40 CCAB Cc1cc(C(=O)NCCNC(=S)NC(C)C)nn1C 2741042 DPEOSKZTNYRYED-UHFFFAOYSA-N 283.401 0.331 0 40 CCAB NC(=O)C1CCN(c2nnnn2-c2ccccc2)CC1 3408437 GYCQJZQRKJRYNU-UHFFFAOYSA-N 272.312 0.364 0 40 CCAB CCC[C@@]1(C)NC(=O)N(CC(=O)NC2CC2)C1=O 48834877 NOPNMPPVCVKYEJ-GFCCVEGCSA-N 253.302 0.376 0 40 CCAB CCc1cc(C)c(C(=O)NC[C@@H](O)CN2CCOCC2)o1 95442301 RBTHUDCSIJANBH-GFCCVEGCSA-N 296.367 0.573 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1F 71397327 IVHNRXIXNIYQTC-VIFPVBQESA-N 288.344 0.865 0 40 CCAB NS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F 13520245 RTFOKBBERJXJKR-UHFFFAOYSA-N 263.143 0.964 0 40 CCAB COCCNC(=O)Cn1cnc2cc3c(cc21)OCCO3 64794751 WDYIQQZANIPPMU-UHFFFAOYSA-N 291.307 0.570 0 40 CCAB CC(C)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 65415535 JGSFZLNJDISTCM-SSDOTTSWSA-N 252.236 0.922 0 40 CCAB O=C(CCn1[nH]c(=O)ccc1=O)N1CCc2ccccc21 6657950 TYRYRJPZJSQVAL-UHFFFAOYSA-N 285.303 0.516 0 40 CCAB O=C(CN1CCC[C@@H]1Cn1cncn1)Nc1nccs1 71875153 XMEOLIBPMAXYCR-SNVBAGLBSA-N 292.368 0.838 0 40 CCAB Nc1c(NCCCn2ccnc2)ncnc1-n1cccn1 91424732 WEJYEZRUSREIGH-UHFFFAOYSA-N 284.327 0.943 0 40 CCAB Cc1nc(CN2CCO[C@@H](Cn3cccn3)C2)no1 69419859 YRPIKDVVCJBHAC-LLVKDONJSA-N 263.301 0.476 0 40 CCAB COC(=O)[C@H](C)N(C)CC(=O)Nc1cc(C)ccn1 69520471 HMPMMAZYHDBKII-JTQLQIEISA-N 265.313 0.822 0 40 CCAB CCN1CCn2c(nn(Cc3ccc(C)cc3)c2=O)C1=O 98213008 NGIPIPBWKNFZEF-UHFFFAOYSA-N 286.335 0.877 0 40 CCAB COc1ccc(CC(=O)N2CCOC[C@@H]2C(=O)O)cc1F 88375440 WNSFJXPGKGSKCL-LLVKDONJSA-N 297.282 0.689 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)[C@@H]2CO 95829437 QOMFFLBBGJCZBS-JTQLQIEISA-N 284.356 0.742 0 40 CCAB in-vitro C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccnc1 72282355 ONDADLCNZLLWQH-VXGBXAGGSA-N 281.381 0.939 0 40 CCAB Nc1cc2c(nn1)CCN(C(=O)c1cccc3c1OCO3)C2 72279490 NYOKMFLYVYWVEO-UHFFFAOYSA-N 298.302 0.986 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)c1cnns1)C2 97199251 CLSLZHOAYXNZHD-QMMMGPOBSA-N 263.326 0.788 0 40 CCAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)NCCCN1CCOCC1 72404636 SJEAULMJXGAFAC-QWRGUYRKSA-N 284.356 0.182 0 40 CCAB COCCN(CC(=O)N(C)C)c1ccnc(C)n1 75092167 PXIYVTCJBDKTLB-UHFFFAOYSA-N 252.318 0.326 0 40 CCAB COCCN1CCC(CNC(=O)c2ccnn2C)CC1 89741107 POMNLRQMOAFDIQ-UHFFFAOYSA-N 280.372 0.508 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCc2cccc(F)c2)C1 37692750 VXFKOMXQJQZCMW-GHMZBOCLSA-N 259.302 0.073 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(CN)CO 218384001 PQYUHIBDQDXRFX-IJLUTSLNSA-N 289.784 0.788 0 40 CCAB O=C1OC[C@]2(CO)S[C@H](c3ccccc3)N[C@@H]12 31719475 BFOKIVXRLAGCCU-UMNHJUIQSA-N 251.307 0.678 0 40 CCAB O=C(NC1CCCC1)c1n[nH]c2c1CS(=O)(=O)CC2 41120878 CYMURDHLYYYTDX-UHFFFAOYSA-N 283.353 0.553 0 40 CCAB CC(C)N1CCN(CCCSc2nnnn2C)CC1 188209608 MQJAYXLDQLKLPY-UHFFFAOYSA-N 284.433 0.718 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12 138003413 PIUYAKKWZBNDBA-YXMPFFBPSA-N 270.288 0.910 0 40 CCAB C[S@](=O)(=S)OCCCCCO[S@@](C)(=O)=S 145903779 MBFJFXXSRMADDR-HUUCEWRRSA-N 292.469 0.772 0 40 CCAB CCN1CCC2(CCN(C(=O)COC)CC2)C1=O 96046758 XROWZHPMSLBWPZ-UHFFFAOYSA-N 254.330 0.494 0 40 CCAB CNC(=O)[C@H]1CN(Cc2scnc2C)Cc2cncn21 248073474 ZCQNZKGFMZTZMX-LLVKDONJSA-N 291.380 0.951 0 40 CCAB CC(=O)N1CCN(CC(=O)N(C)C)C[C@@H]1c1ccccc1 257326879 WYYVDWFKSBBBSU-OAHLLOKOSA-N 289.379 0.980 0 40 CCAB Cc1cc(-c2cnn(CCO)c2[C@H]2CNCCO2)on1 257265246 LXVUMNDZEGGTDA-GFCCVEGCSA-N 278.312 0.500 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(C)C 257336047 YMXRCTNXJGMIIQ-ZDUSSCGKSA-N 290.367 0.362 0 40 CCAB CN1C(=O)CO[C@@H]2CCN(Cc3ncccc3F)C[C@@H]21 257297122 RFYRCLQFWKYUAS-QWHCGFSZSA-N 279.315 0.652 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC[C@@H]1c1ccncn1 257315541 VBWUMPUPYSFMMB-LLVKDONJSA-N 279.325 0.726 0 40 CCAB COCCN1CC[C@H]2CN(C(=O)C3CC(F)C3)C[C@@H]2C1=O 585107833 KEVOMDAYUUUBIM-WTIISPKJSA-N 298.358 0.688 0 40 CCAB CN(C)CCNC(=O)c1nn(CC(F)(F)F)cc1N 685936020 AGYDZQWCQGCUOQ-UHFFFAOYSA-N 279.266 0.319 0 40 CCAB O=C(Cn1cccnc1=O)N1CCc2ccccc21 31780594 ZOVXXSRJRNXGJC-UHFFFAOYSA-N 255.277 0.833 0 40 CCAB Cc1ccc(OCC2CCN(S(C)(=O)=O)CC2)nn1 1775985889 GOBSWHKYDNEOLX-UHFFFAOYSA-N 285.369 0.835 0 40 CCAB O=C1CC[C@@H](C(=O)N2CCN(C3CCCC3)CC2)CN1 47842182 QWCUYVXKHAIVCA-GFCCVEGCSA-N 279.384 0.599 0 40 CCAB COCCNC(=O)CCNC(=O)Oc1ccccc1 134384197 ORPHIFKBOJQSMZ-UHFFFAOYSA-N 266.297 0.928 0 40 CCAB CN1N=C(C(=O)NCC[C@H]2CCCO2)CCC1=O 58323340 AYLLBVQLRFBVMA-SECBINFHSA-N 253.302 0.280 0 40 CCAB Nc1ccc(Br)c(S(N)(=O)=O)c1 83577112 RQORKUKDEPBSFV-UHFFFAOYSA-N 251.105 0.679 0 40 CCAB O=C(NC[C@H]1CN2CCC[C@@H]2CO1)c1ccccn1 58268335 ROZUEPKSVFPYDU-NEPJUHHUSA-N 261.325 0.675 0 40 CCAB CC[C@@H](O)CN1CCC[C@H](CNS(=O)(=O)C(C)C)C1 95415718 PAPKRQQBMRRNGU-CHWSQXEVSA-N 292.445 0.797 0 40 CCAB O=S(=O)(NC[C@@]1(O)CCOC1)c1ccc(F)c(F)c1 178985911 JFXLWNOZZZFVCX-NSHDSACASA-N 293.291 0.395 0 40 CCAB O=C([C@H]1CN(c2nccs2)CCO1)N1CCCC1 1889095534 VKHXPVNUVBPBPT-SNVBAGLBSA-N 267.354 0.971 0 40 CCAB O[C@](Cn1cnnc1)(Cn1cncn1)c1ccc(F)cc1 1569989262 GOCGSZSGBULVLX-CYBMUJFWSA-N 288.286 0.597 0 40 CCAB CN1CCN(C(=O)CCN2CCSC2=O)CC1 52817150 DQRJQLVSQYPYDR-UHFFFAOYSA-N 257.359 0.319 0 40 CCAB CCSc1nc(N(C)C)nc(N2CCOCC2)n1 5016849 OODGYSLXKKZFOZ-UHFFFAOYSA-N 269.374 0.886 0 40 CCAB O=C(NCCCN1CCOCC1)c1n[nH]cc1Cl 17007123 ZQLNBCJHQFVBIW-UHFFFAOYSA-N 272.736 0.515 0 40 CCAB CNC(=O)[C@@]1(C)CN(Cc2cccnc2NC)CCO1 19746898 LKDVGNSXTCKHFW-CQSZACIVSA-N 278.356 0.460 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@H](Oc2ncc(F)cn2)C1 407947134 PFIZPYGABUNZON-VIFPVBQESA-N 295.274 0.214 0 40 CCAB CC(=O)N(C)[C@@H]1CCN(c2ncnc3ncn(C)c23)C1 1888854641 KCQSPTRHVHCTFE-SNVBAGLBSA-N 274.328 0.420 0 40 CCAB COCCc1nc(=NC2CN(c3ccccn3)C2)s[nH]1 1889096242 LMDFIMYYVIJLCM-UHFFFAOYSA-N 291.380 0.845 0 40 CCAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)nc1 23640874 URPTWRXCEVKWAS-UHFFFAOYSA-N 299.396 0.949 0 40 CCAB CCCn1nc(C(=O)NC[C@H]2CCCO2)ccc1=O 11781869 QOEMMWMYQMNWHB-SNVBAGLBSA-N 265.313 0.562 0 40 CCAB Cc1nocc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1 2037985115 YDDYNHUWVFHWGF-JQWIXIFHSA-N 293.323 0.302 0 40 CCAB CCC[C@@H](N)C(=O)N1CCOC2(CCOCC2)C1 182590668 SXILWZRCHHHOQH-LLVKDONJSA-N 256.346 0.522 0 40 CCAB CCN(C(=O)CC1(N)CCC1)[C@@H](C)CS(C)(=O)=O 195543487 YRHKLRVIVRSYNS-JTQLQIEISA-N 276.402 0.540 0 40 CCAB O=C(NCCO)C1CCN(C(=O)c2ccccc2)CC1 408973107 SCGUHUZLAOLZKF-UHFFFAOYSA-N 276.336 0.647 0 40 CCAB COC[C@H]1CN(C)C[C@@]12CCN(C(=O)C1(F)CC1)C2 1565542741 YXGNKKYEYBTFQS-DGCLKSJQSA-N 270.348 0.915 0 40 CCAB CC1(C)C[C@@]2(C)OC(=O)[C@@H](Cc3c[nH]cn3)N2C(=S)N1 4594415 YJUPZZNUIFNOHY-NOZJJQNGSA-N 294.380 0.953 0 40 CCAB COC(=O)c1ccc(Cn2cnc3c(nnn3C)c2=O)cc1 13531268 APXBJHOCICWBLY-UHFFFAOYSA-N 299.290 0.360 0 40 CCAB CCNC(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1 44003911 QOHAFLWUBUBJIZ-UHFFFAOYSA-N 289.401 0.510 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)NC1CCNCC1 20254499 FTCHKXGQQVVKDQ-UHFFFAOYSA-N 258.347 0.057 0 40 CCAB COc1ccccc1N1C(=O)C[C@@H]2CS(=O)(=O)C[C@H]21 32831515 KMYLTAWLTMVXCB-MWLCHTKSSA-N 281.333 0.845 0 40 CCAB Cc1noc(C2CCN(C(=O)Cn3cncn3)CC2)n1 53448265 JXBOEBPSZJLXQU-UHFFFAOYSA-N 276.300 0.376 0 40 CCAB COC(=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)c1ccccc1 2106200 HOTIALBMPUOIAJ-OLZOCXBDSA-N 279.292 0.969 0 40 CCAB biogenic Cc1cnn(CCC(=O)N2CCN(C[C@@H](C)O)CC2)c1 71871342 JMUXPBDBHQLQLW-CYBMUJFWSA-N 280.372 0.107 0 40 CCAB CSCC(=O)N1CCC[C@]2(CCNC2=O)CC1 108533309 SOHAKXCXWUJPQZ-LBPRGKRZSA-N 256.371 0.868 0 40 CCAB O=C(NCc1ccccc1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100352376 GEAYZTAPOCDGTJ-RVMXOQNASA-N 273.288 0.957 0 40 CCAB Cc1onc(C(N)=O)c1C(=O)Nc1nccs1 1385599 OXSKIHCDHQSZBA-UHFFFAOYSA-N 252.255 0.791 0 40 CCAB CC(=O)NCC(=O)NCC(=O)NC[C@@H]1CCC[C@@H](C)C1 56988050 OPFSQYYKGGQCCF-ZYHUDNBSSA-N 283.372 0.181 0 40 CCAB Cc1ccc([C@@H](O)CN2CCN(CCO)CC2)cc1C 57575784 DIBXGVJRSFTMTL-INIZCTEOSA-N 278.396 0.947 0 40 CCAB COC[C@](C)(O)CNC(=O)NCc1ccc(OC)cc1 69916308 ZNQAMZQACKBCOS-CQSZACIVSA-N 282.340 0.892 0 40 CCAB O=C(NC1CCN(c2ncccn2)CC1)N1CCOCC1 44968346 AQNCFMDCJXXCBP-UHFFFAOYSA-N 291.355 0.487 0 40 CCAB C[C@H](C(=O)N1CCOCC1)S(=O)(=O)c1ccccn1 44946907 DIBCRZUMPZWYSW-SNVBAGLBSA-N 284.337 0.103 0 40 CCAB CC(C)[C@@H](C)NC(=O)C1CCN(CC(N)=O)CC1 58429698 VNTXFEPOTLACBC-SNVBAGLBSA-N 255.362 0.344 0 40 CCAB COc1ccc(CN2CCS(=O)(=O)CC2)cc1OC 59919648 SOAYGVGBEYRRFQ-UHFFFAOYSA-N 285.365 0.934 0 40 CCAB C[C@H]1CN(C(=O)Cn2nnc(-c3cccs3)n2)CCO1 10930278 TZUNLWXTPXVYPR-VIFPVBQESA-N 293.352 0.649 0 40 CCAB CN(Cc1nc2ccccc2c(=O)[nH]1)[C@@H]1CCOC1=O 12807746 KVNYWVFFGIJGDH-LLVKDONJSA-N 273.292 0.670 0 40 CCAB Cc1ccnc2nc(C(=O)O[C@H](C)C(=O)NC3CC3)nn12 12803769 ZCJJLXCJUHGNHB-MRVPVSSYSA-N 289.295 0.257 0 40 CCAB CCn1nc(C)c(C(=O)NCCN2CCOCC2)c1C 27982959 HDNUOERJTZQDMQ-UHFFFAOYSA-N 280.372 0.582 0 40 CCAB C[C@@H](CNC(=O)NCc1cc[nH]n1)N1CCCC1 65451734 IGQCOFJHPXFEAO-JTQLQIEISA-N 251.334 0.693 0 40 CCAB Cc1ccc(-n2cnnn2)cc1CSc1nnn[nH]1 66082366 IBBNCXXYUXZSSE-UHFFFAOYSA-N 274.313 0.776 0 40 CCAB CC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 4787693 WWFMGANDXNIBMN-CQSZACIVSA-N 290.275 0.771 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)N1CCC[C@H](C2OCCO2)C1 69421084 SUGWMSIEYPCKIV-MNOVXSKESA-N 299.371 0.306 0 40 CCAB CO[C@@H](C(=O)NCc1ncn(C)n1)c1ccccc1 91887589 XSXDRIYDNBJOHF-GFCCVEGCSA-N 260.297 0.819 0 40 CCAB CCNC(=O)CNC(=O)c1[nH]c(C)c(C(=O)OC)c1C 8745896 JUHVHVWOAYYMAR-UHFFFAOYSA-N 281.312 0.284 0 40 CCAB O=C(C[C@@H]1CC(=O)Oc2ccccc21)Nc1nnn[nH]1 95476352 ZENQQENDDBJCHI-SSDOTTSWSA-N 273.252 0.621 0 40 CCAB COC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)c1cccc(C)n1 95957509 AQQLFRXHTYTKAK-PWSUYJOCSA-N 278.308 0.793 0 40 CCAB CNC(=O)[C@@H](C)N1CCC[C@H](c2ccnc(COC)n2)C1 89448574 GTBNAPOYCSGVAN-NEPJUHHUSA-N 292.383 0.937 0 40 CCAB O=C1CC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N1 89753396 IYZPWVDMVYSZCG-LBPRGKRZSA-N 283.287 0.770 0 40 CCAB CC(C)NC(=O)OC[C@](C)(COC(N)=O)C[C@H](C)O 77293447 NDWLQBKONOLZFQ-CABZTGNLSA-N 276.333 0.994 0 40 CCAB in-vitro CCNC(=O)Cn1nc(C(=O)OC)c2ccccc2c1=O 72408104 JRJRUWORQRZLLW-UHFFFAOYSA-N 289.291 0.319 0 40 CCAB CS(=O)(=O)N[C@@H]1CCN(Cc2ccccc2)C1 48903324 WAIXCICOFIUZEP-GFCCVEGCSA-N 254.355 0.810 0 40 CCAB C[C@]1(C(=O)NCCCO)Oc2ccc(Cl)cc2NC1=O 41549969 STOWQWBMBRYNLI-CYBMUJFWSA-N 298.726 0.928 0 40 CCAB C[Si](C)(C)CN1CCC[C@H](NS(C)(=O)=O)C1 195529957 DOWDYDFWAMPFLE-JTQLQIEISA-N 264.467 0.877 0 40 CCAB CC(=O)N1CCOC[C@@H]1c1nccc(N2CCOCC2)n1 96220629 UEJJNBUWIPRNBX-GFCCVEGCSA-N 292.339 0.233 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(OC)cc1 96525298 CPVKOUVLXUSMSJ-VXGBXAGGSA-N 273.354 0.491 0 40 CCAB CC[C@@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1O 330510604 QKXVCPMPTAYLSU-KGLIPLIRSA-N 284.400 0.718 0 40 CCAB NC(=O)N1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1 96161790 CEPCGWXQDKXVPF-AOOOYVTPSA-N 265.338 0.831 0 40 CCAB CCN1CC[C@@H](N(C)C(=O)c2cc(OC)no2)C1 96502625 YUCPZBPRUOMYLL-SECBINFHSA-N 253.302 0.849 0 40 CCAB CCOCc1nnc2n1CCN(C(=O)c1cc[nH]n1)C2 96259012 VCFONDNKBGADOQ-UHFFFAOYSA-N 276.300 0.194 0 40 CCAB O=C1CC[C@@]2(CCCN(C(=O)c3cnccn3)CC2)N1 96047472 MAOAXENKDGUKKD-CQSZACIVSA-N 274.324 0.752 0 40 CCAB O=C(NCc1nc2cc(Cl)ccc2[nH]1)[C@H]1CNCCO1 257286551 PLZRGMAZFFXBOO-LLVKDONJSA-N 294.742 0.821 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CN)cc1 252515472 KHRKXHRBEPVVQH-UTUOFQBUSA-N 254.355 0.162 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)[C@@]2(C)CCCN(C)C2)C1 257237556 HHAOFUQQNDOEAP-LSDHHAIUSA-N 283.416 0.243 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2ccc3ncccc3c2)CCO1 257316146 VEIGAQQQCLZQHV-MRXNPFEDSA-N 299.330 0.951 0 40 CCAB CCO[C@H]1CCOC2(C1)CN(S(=O)(=O)C(C)C)C2 575404041 LSUGJNWITMBFAB-NSHDSACASA-N 277.386 0.995 0 40 CCAB O=C(Nc1nccs1)N1CC(CN2C(=O)COC2=O)C1 575617147 SRIGOBNRHXKBQY-UHFFFAOYSA-N 296.308 0.586 0 40 CCAB CCCCc1ncc(CN(C)[C@@H]2COC[C@@H](OC)[C@H]2O)[nH]1 585290866 IHTUBDGECBCDSH-NFAWXSAZSA-N 297.399 0.959 0 40 CCAB Cc1cnn(CCNCC(=O)N2CCO[C@@H](C)C2)c1 71872096 PKBYYAALDHTPGB-LBPRGKRZSA-N 266.345 0.028 0 40 CCAB Cc1cccc(OCCNC(=O)[C@@H](C)N(C)CC(N)=O)c1 52831220 DEMRZKAHIGNYFV-GFCCVEGCSA-N 293.367 0.296 0 40 CCAB CC(C)Cn1ccnc1CNC(=O)N[C@H](C)CO 74534548 PAQLYKGPEXJMHX-SNVBAGLBSA-N 254.334 0.719 0 40 CCAB COc1ncccc1C(=O)N1CCOC[C@H]1C(=O)O 88375546 NPCXMXKPLWFQLK-VIFPVBQESA-N 266.253 0.016 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2CCC(CN)CC2)[C@H](C)CO1 88960868 DYCJMRRXUAMAMZ-MNOVXSKESA-N 291.417 0.011 0 40 CCAB O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@H](O)CCN1C3 4803221 JVYKIBAJVKEZSQ-QNSTZXKLSA-N 264.369 0.843 0 40 CCAB biogenic,in-vitro Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(N)=O)n1 5254636 SNMZZARKLLUWGR-UHFFFAOYSA-N 275.312 0.148 0 40 CCAB O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1nccc2ccccc12 643585226 WDHCMFPZBKQZES-BZPMIXESSA-N 288.303 0.085 0 40 CCAB COc1cccc([C@@H]2NC(=O)NC(C)=C2C(N)=O)c1 11859334 SIIUPBGNWOAEIW-NSHDSACASA-N 261.281 0.808 0 40 CCAB O=C(N[C@H]1CC(=O)N(C2CC2)C1)c1cncc(F)c1 133383148 PHNYNAVABNUBFO-JTQLQIEISA-N 263.272 0.714 0 40 CCAB C[C@@]1(NC[C@@H](O)COc2ccccc2)CCS(=O)(=O)C1 2631326 KSPDWLBSBVGPRG-TZMCWYRMSA-N 299.392 0.593 0 40 CCAB O=C(c1ncc[nH]c1=O)N1CCN(CC(F)(F)F)CC1 1968471656 CEXSUVVYWNNNKZ-UHFFFAOYSA-N 290.245 0.090 0 40 CCAB CC[C@@H](C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)OC 5217370 GAFHIJNMCBKCME-MNOVXSKESA-N 271.361 0.531 0 40 CCAB CNC(=O)CN1CCC[C@H]1c1csc(NC(C)=O)n1 2037846390 PFOAHNQUWORVST-JTQLQIEISA-N 282.369 0.984 0 40 CCAB C[C@@H]1CCCN(CC(=O)N2CCC(C(N)=O)CC2)C1 30921168 RZEXAVIIVGBYAN-LLVKDONJSA-N 267.373 0.442 0 40 CCAB Cc1c([C@@H](C)NC(=O)c2ccc[nH]c2=O)cnn1C 31596050 GJBGVKIZJKPUBU-MRVPVSSYSA-N 260.297 0.908 0 40 CCAB Cc1ccc2c(c1)[C@](O)([C@H]1SC(N)=NC1=O)C(=O)N2 101469706 AWUDNRACJYFOBI-UFBFGSQYSA-N 277.305 0.091 0 40 CCAB CCCCO[C@H]1NC(=O)NC(=O)[C@@]1(F)C(=O)OCC 1589588 QYIJQWZDUJULHZ-KCJUWKMLSA-N 276.264 0.240 0 40 CCAB CC(=O)O[C@@]1(C)OC(=O)[C@H](CC(C)C)N1[N+](=O)[O-] 1620339 YRLRGYRAMRQBDB-WPRPVWTQSA-N 260.246 0.688 0 40 CCAB COC[C@@H](C)NC(=O)c1ccc(CS(C)(=O)=O)cc1 22929276 OMSVQTQKGFCEKR-SNVBAGLBSA-N 285.365 0.996 0 40 CCAB CCN(C)c1ccc(C(O)(C(=O)OC)C(=O)OC)cc1 3845381 QESYAHBXGLBZAC-UHFFFAOYSA-N 281.308 0.676 0 40 CCAB C[C@H]1CN(Cc2nc3c(cnn3C)c(=O)[nH]2)C[C@H](C)O1 54417551 ZLRMEYDXQIFKQN-IUCAKERBSA-N 277.328 0.266 0 40 CCAB CCn1nc(C(=O)O[C@H](C)C(N)=O)c2ccccc2c1=O 4326029 PCJIIYPDELZNGO-MRVPVSSYSA-N 289.291 0.447 0 40 CCAB CCN1CCN(CC(=O)Nc2cccc(C)c2)C(=O)C1=O 4326248 IJRAKGWCZHVDKC-UHFFFAOYSA-N 289.335 0.624 0 40 CCAB CN(C)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2 34065124 ZRISRDUHJZSFSK-UHFFFAOYSA-N 287.293 0.406 0 40 CCAB CCc1cc2c(=O)n(CCN3CCNCC3)cnc2s1 43139855 PBJJLCCOISGRBR-UHFFFAOYSA-N 292.408 0.926 0 40 CCAB CS(=O)(=O)Nc1cccc(NC(=O)C2=COCCO2)c1 12544910 DYAAXJKJUONTKJ-UHFFFAOYSA-N 298.320 0.885 0 40 CCAB CC(C)=CCN1CCN(C(=O)C(=O)NC2CC2)CC1 48007570 APJPNQQTSYRDDA-UHFFFAOYSA-N 265.357 0.375 0 40 CCAB COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C 59116453 OZLZVFGKQJSBCL-UHFFFAOYSA-N 280.328 0.488 0 40 CCAB CNC(=O)CN(C)C(=O)c1ccc(N2CCOCC2)cc1 58255994 SFCVDRCXAUIJTA-UHFFFAOYSA-N 291.351 0.341 0 40 CCAB COc1ncccc1C(=O)NC1CCN(C(C)=O)CC1 44907664 VCOSMFXFPFNVND-UHFFFAOYSA-N 277.324 0.831 0 40 CCAB O=C(COCC1CC1)N1CCC[C@@H](n2cncn2)C1 72234877 OBAVTNUEXGNDSH-GFCCVEGCSA-N 264.329 0.868 0 40 CCAB O=C1NCCCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1 37989552 YIGDSUJKLCXXAD-NSHDSACASA-N 286.328 0.773 0 40 CCAB O=C(Cn1nc(-c2cccs2)oc1=O)N1CCNC1=O 48312589 GPTCURBCMNUBOY-UHFFFAOYSA-N 294.292 0.117 0 40 CCAB CCOC(=O)CCc1c(C)nn(S(C)(=O)=O)c1C 2537683 ZQNNPMMZPHYNMO-UHFFFAOYSA-N 274.342 0.803 0 40 CCAB Cc1noc(CCCC(=O)N2CCOC[C@@H]2C)n1 46746324 DIXWNPMCGAMEDA-VIFPVBQESA-N 253.302 0.948 0 40 CCAB CCNC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 3459803 XPZIGNIDTFIHHB-AWEZNQCLSA-N 275.308 0.590 0 40 CCAB COc1cccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 4071105 JAWPTPACGBCICF-SNVBAGLBSA-N 299.348 0.377 0 40 CCAB COc1ccccc1OC[C@H](O)CN1CCNCC1 19668722 HVPPJURUTODQOY-GFCCVEGCSA-N 266.341 0.340 0 40 CCAB in-vitro NS(=O)(=O)c1ccc(-n2cn[nH]c2=S)cc1 6402542 VDWHPANMAQCVBR-UHFFFAOYSA-N 256.312 0.577 0 40 CCAB CN1CCN(c2ccc(F)cc2S(C)(=O)=O)CC1 15443654 QURSCNLXCVCJTM-UHFFFAOYSA-N 272.345 0.981 0 40 CCAB O=C(CSc1ncnc2[nH]cnc12)Nc1nncs1 7344196 RMARQIWHBLEQIR-UHFFFAOYSA-N 293.337 0.935 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H]2CC=CCC2)CC1 70016104 WLRMLKZSGYYYIV-HUUCEWRRSA-N 296.411 0.884 0 40 CCAB Cc1nc(CN2CCCN([C@@H]3C[C@H](C)OC3=O)CC2)no1 71871616 BVBPAVWNFNHVLJ-CMPLNLGQSA-N 294.355 0.590 0 40 CCAB COC(=O)[C@H](C)NC(=O)Cn1cnc2ccccc2c1=O 8429725 XMDBBDDPAFCUOU-VIFPVBQESA-N 289.291 0.074 0 40 CCAB biogenic C[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2F)CCN1 88059584 SQMQYXWDXICDCS-MRVPVSSYSA-N 276.308 0.947 0 40 CCAB COC[C@]1(C)NC(=O)N(Cc2nc(C)cs2)C1=O 88520134 ZTSOHSSKAQVDAY-NSHDSACASA-N 269.326 0.908 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)Cc2ccsc2)CCO1 72379673 FOGVHWORYPRTGP-CYBMUJFWSA-N 282.365 0.654 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC2 70559938 OCRSQXXPDMMEQV-UHFFFAOYSA-N 254.311 0.504 0 40 CCAB O=C(c1ccc2c(c1)OCO2)N1CCn2ncnc2C1 72398383 PAQDKKPIGYHWLG-UHFFFAOYSA-N 272.264 0.663 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCc2sccc2C1 32900089 DAXLOUPNBKXRQQ-UHFFFAOYSA-N 288.394 0.683 0 40 CCAB O=C(NCc1ccco1)C1CN(S(=O)(=O)C2CC2)C1 70818331 SWQKCMHVWJHFFW-UHFFFAOYSA-N 284.337 0.320 0 40 CCAB Cn1cc(CNC(=O)N[C@H]2CC(=O)N(C(C)(C)C)C2)cn1 78907103 DSKRJQIBHZKRFN-NSHDSACASA-N 293.371 0.619 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CN 218618160 BHCRJYAUOWTJIT-TUAOUCFPSA-N 272.345 0.382 0 40 CCAB NC[C@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccccc1 217977412 NFZQQIGVRFLBCB-MWLCHTKSSA-N 255.295 0.262 0 40 CCAB CCOC(=O)[C@H](CN)[C@@H](C(C)C)N1CCOCC1 72210508 CKHJECARMFVURY-VXGBXAGGSA-N 258.362 0.481 0 40 CCAB O=C(c1ccc([C@@H]2CCCN2)nc1)N1CCOCC1 72343652 SQPYYRIBSWIDAH-LBPRGKRZSA-N 261.325 0.979 0 40 CCAB C[C@@]1(C(=O)NCCO)Oc2ccc(Cl)cc2NC1=O 41549707 GYQZXUJWPKNLJX-LBPRGKRZSA-N 284.699 0.538 0 40 CCAB COCCN1CCCN(c2nccc(C)n2)CC1=O 225538150 WJWSWMSPXXMYLL-UHFFFAOYSA-N 264.329 0.470 0 40 CCAB NC[C@H]1CCN(c2ccc3c(c2)OCCO3)S1(=O)=O 222543789 BZDGSUXAVWXQLC-SNVBAGLBSA-N 284.337 0.325 0 40 CCAB CCC1=C(C(=O)OC)[C@H](c2cccnc2)n2nnnc2N1 45896039 TUVUVVFGSIQDMO-NSHDSACASA-N 286.295 0.920 0 40 CCAB COC(=O)[C@H](CSC[C@@H]1CC[C@@H](C)O1)NC(C)=O 225447094 LEVXBOYKQBBISL-MIMYLULJSA-N 275.370 0.965 0 40 CCAB Cc1nc2ccc(N3C[C@H](C)[S@@](=O)[C@H](C)C3)nn2n1 329223861 YRMIIZDXXJWCJW-IEIFFYCNSA-N 279.369 0.778 0 40 CCAB Cn1cccc1CN[C@@H](CC(N)=O)C1CCOCC1 96494755 JDZUCKXYGFMQER-ZDUSSCGKSA-N 265.357 0.785 0 40 CCAB CNS(=O)(=O)C[C@H]1CCCN1C(=O)CC(C)(C)OC 330939933 CDGQGWPENJZFET-SNVBAGLBSA-N 292.401 0.342 0 40 CCAB Cc1ccc(N2C[C@@]3(CNCCOC3)OCC2=O)s1 96240259 LGPQUPROEWUFMK-CYBMUJFWSA-N 282.365 0.778 0 40 CCAB O=C(O)c1cc2n(n1)CCCN(C[C@H]1CCCO1)C2=O 96516667 KQOQLXMMKHXQPT-SECBINFHSA-N 279.296 0.606 0 40 CCAB CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H](C(N)=O)C1 257239429 HPELCDHKGKAOGT-ZDUSSCGKSA-N 293.342 0.591 0 40 CCAB Nc1nccnc1[C@H]1CN(C(=O)c2ccon2)CCO1 257323424 WKCILSJJTSWEIU-SECBINFHSA-N 275.268 0.261 0 40 CCAB Cn1ccnc1C(=O)N1CCO[C@H](c2cccc(N)n2)C1 257240729 HUWXCOFNLMWNGA-NSHDSACASA-N 287.323 0.611 0 40 CCAB CC(=O)N[C@H]1CCN(Cc2cscn2)CC[C@@H]1O 257342052 ZMWHXIFSGXGOGP-RYUDHWBXSA-N 269.370 0.605 0 40 CCAB COc1cc([C@H]2NC(=O)C[C@H]2C(=O)O)cc(OC)c1OC 575440929 FJNXKPNTJWMEPO-PRHODGIISA-N 295.291 0.974 0 40 CCAB CCOc1cc(N[C@@H]2C[C@@H](C(=O)O)C[C@H]2O)ncn1 662895841 HNNWPFGNSKJPTB-IWSPIJDZSA-N 267.285 0.511 0 40 CCAB CN(Cc1ccc(F)cn1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O 585280038 WUMLQGHKMWHBRP-UTUOFQBUSA-N 267.304 0.277 0 40 CCAB C[C@H]1CCc2n[nH]c(C(=O)NCC[S@@](C)=O)c2C1 19497096 LZBMTGBBGKJVCW-ASCAZGACSA-N 269.370 0.643 0 40 CCAB COc1ccc(N[C@@H](C)C(=O)N2CCOCC2)cn1 34938900 RHUSNRPRUKYFKW-JTQLQIEISA-N 265.313 0.749 0 40 CCAB O=c1[nH]c(CN2CCC[C@H](O)C2)nc2ccccc12 19375861 JMVAPRGFYZAKJC-JTQLQIEISA-N 259.309 0.880 0 40 CCAB CCCS(=O)(=O)N1CCC(CC(=O)NC)CC1 72729857 NCBXLRJVZOSMEW-UHFFFAOYSA-N 262.375 0.574 0 40 CCAB NNS(=O)(=O)c1cccc(OC(F)(F)F)c1 35431143 WTNVNLSWEADJPX-UHFFFAOYSA-N 256.205 0.737 0 40 CCAB CC(=O)N(C)[C@@H]1CCN(Cc2ccn(C)c(=O)c2)C1 1032845051 YGHRTNYUUROBTM-CYBMUJFWSA-N 263.341 0.438 0 40 CCAB O=C([C@H]1CCOC1)N1CCN(c2cccnc2)C(=O)C1 618256998 OHPNEDYIESNURE-NSHDSACASA-N 275.308 0.293 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)Cc2ccncc2)[C@@H]1O 643586051 UBGVHJQCCVPDPK-UPJWGTAASA-N 252.314 0.288 0 40 CCAB CCn1nnc2c(SCC(=O)NCCOC)ncnc21 13532248 CABMGLQVKMNWOE-UHFFFAOYSA-N 296.356 0.096 0 40 CCAB COc1ccc(C[C@@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1 253494688 YKJYKKNCCRKFSL-MJBXVCDLSA-N 265.309 0.502 0 40 CCAB biogenic O=C(Cn1cncn1)N1CC[C@H](Oc2ccccn2)C1 238827626 FCXNXTLDANNBJQ-NSHDSACASA-N 273.296 0.353 0 40 CCAB CC(C)C[C@H](C(=O)O)N1CC[C@@H](N2CCOCC2)C1 629485406 VFNXRJFMRNPVKJ-CHWSQXEVSA-N 270.373 0.892 0 40 CCAB O=C(C1CC(O)C1)N1C[C@H]2CCN(CC3CC3)C(=O)[C@H]2C1 1565546818 DYTJAVSYPSZHAE-RYSNWHEDSA-N 292.379 0.474 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@@H](N2C(=O)COC2=O)C1 225699148 ZFGDLOPHOZHRDX-SSDOTTSWSA-N 296.308 0.040 0 40 CCAB CC(=O)C[C@@H](c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O 507835 QWASERARWVNKHU-JTQLQIEISA-N 274.276 0.880 0 40 CCAB NCc1ccccc1OCC(=O)NC[C@@H]1CCCO1 22221671 NAXJMZPMVVMOGM-LBPRGKRZSA-N 264.325 0.819 0 40 CCAB in-vitro C[C@]1(CC2=NCCN2)OC[C@H](CN2CCCCC2)O1 12321014 GGDSWLXRWLVKQE-JSGCOSHPSA-N 267.373 0.996 0 40 CCAB CC(C)CCC(=O)N(C)CCNS(C)(=O)=O 84510107 JYBJHFWUNCERBM-UHFFFAOYSA-N 250.364 0.430 0 40 CCAB COCCn1nc(C(=O)N[C@@H](C)C2CC2)ccc1=O 25594046 WNOGXTWYLOVSCD-VIFPVBQESA-N 265.313 0.418 0 40 CCAB CNC(=O)c1ccc(NC(=O)N2CCOCC2)cc1 43673288 ASIABVOCMCEMRE-UHFFFAOYSA-N 263.297 0.910 0 40 CCAB Cc1cc(=O)n(CC(N)=O)c(-c2ccc(F)cc2)n1 57522330 HJIKHFHWOMROKS-UHFFFAOYSA-N 261.256 0.843 0 40 CCAB CNC[C@@H]1CCN(S(=O)(=O)c2ccc(OC)cc2)C1 71144393 ISDOKISFOVSHOQ-NSHDSACASA-N 284.381 0.925 0 40 CCAB Cc1c(C(=O)NCc2ccc(-n3cncn3)nc2)cnn1C 58281637 MJFWSOBVEXGRCC-UHFFFAOYSA-N 297.322 0.634 0 40 CCAB Cc1cc(=O)n2nc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nc2[nH]1 101023305 VMJPIELIJXZCJG-RKDXNWHRSA-N 299.290 0.182 0 40 CCAB COc1ccc(C(=O)O[C@H](C)C(=O)NC(N)=O)cc1 3392242 KHERKRYOGYPFLE-SSDOTTSWSA-N 266.253 0.435 0 40 CCAB CC(=O)NCCCCCC(=O)N1CCO[C@H](C)C1 48302303 XSXQGUJLYFASMU-LLVKDONJSA-N 256.346 0.930 0 40 CCAB CC(C)[C@H](C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 28841092 SWTSOCOSJHPWHE-JTQLQIEISA-N 289.335 0.851 0 40 CCAB CC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 46223830 BKRAQPRSNGNSBA-LBPRGKRZSA-N 289.335 0.292 0 40 CCAB O=C1CN(c2ccc(NC(=O)Cn3cccn3)cc2)CCN1 60628636 SCYZEMSOXYDSIR-UHFFFAOYSA-N 299.334 0.458 0 40 CCAB CN(C)[C@H](CNS(C)(=O)=O)c1ccc2c(c1)OCO2 12196482 UEXYZDPDSYVJIP-SNVBAGLBSA-N 286.353 0.567 0 40 CCAB C[C@H](O)CNC(=O)C(=O)Nc1ccc2c(c1)CCC2 48496000 YOBNXMXFJJSXPH-VIFPVBQESA-N 262.309 0.611 0 40 CCAB O=C1CC[C@@H](C(=O)NCCc2cn3ccccc3n2)N1 65554531 WBJHGXYCTYUQRL-NSHDSACASA-N 272.308 0.272 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)Cn1cccn1 65552451 ZIKWMUUJFXZKCU-JQWIXIFHSA-N 264.329 0.399 0 40 CCAB O=C1CC[C@H](C(=O)N2CCc3sccc3C2)N1 65611050 HKUXVMKWGXZESF-SECBINFHSA-N 250.323 0.911 0 40 CCAB COc1ccc(/C=C/C(=O)OCC(N)=O)cc1OC 5676067 VYTBESOGXYTHHC-GQCTYLIASA-N 265.265 0.746 0 40 CCAB COc1ccc(N[C@H](C)C(=O)NC(N)=O)c(OC)c1 7056834 QSFAURIJNKHPEX-SSDOTTSWSA-N 267.285 0.699 0 40 CCAB O=C1CN(C(=O)[C@H]2C[C@H]2c2ccccc2F)CCN1 71794570 JQYCSAWVPBZHGD-QWRGUYRKSA-N 262.284 0.888 0 40 CCAB Cc1nonc1CN1CC[C@]2(CCCN(CCO)C2=O)C1 91321871 FVRQXJDXWYYXNS-CQSZACIVSA-N 294.355 0.185 0 40 CCAB C[C@@H](O)CN1CCN(C[C@H](O)c2ccccc2F)CC1 71877141 LPMDTDRHUYWSON-DOMZBBRYSA-N 282.359 0.858 0 40 CCAB CC(C)(O)CN1CCN(C(=O)CCc2nccs2)CC1 69818886 LJUZRGLWOQRVJS-UHFFFAOYSA-N 297.424 0.991 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)COC[C@@H]1CCCO1)C2 72279422 WXPZZKOASPDHNV-STQMWFEESA-N 293.367 0.818 0 40 CCAB O=C(C[C@@H]1CCCCO1)NCCCc1n[nH]c(=O)[nH]1 88392953 IOYINKNQSOTNGG-VIFPVBQESA-N 268.317 0.106 0 40 CCAB C[C@]1([C@H]2CCCN(CC(F)(F)F)C2)NC(=O)NC1=O 72300765 MEXWNIYZPVZHFM-OIBJUYFYSA-N 279.262 0.859 0 40 CCAB Cn1cc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cn1 89755206 VNABALGDGCCKKK-CHWSQXEVSA-N 278.356 0.091 0 40 CCAB COc1cccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)c1 61957811 PQGUTPWVWHHQPV-UHFFFAOYSA-N 262.221 0.233 0 40 CCAB O=C(O)CCS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 32917487 YNGHEZQRAWDMNC-UHFFFAOYSA-N 283.305 0.820 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(CN)CO 218024216 ZFBNGVXDRRNQFY-RWMBFGLXSA-N 269.366 0.525 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C1(CN)CN 218353874 GFPNJAGPWPDIQD-MNOVXSKESA-N 288.800 0.754 0 40 CCAB CCOC(=O)C(=O)N1CCC(Cn2cccn2)CC1 62017754 WWCBSOIXFBALAT-UHFFFAOYSA-N 265.313 0.685 0 40 CCAB O=C(N[C@@H]1C=CS(=O)(=O)C1)OCCCCCCO 40167909 YGZCBBWIILCCCZ-SNVBAGLBSA-N 277.342 0.576 0 40 CCAB CCOC(=O)[C@@H]1CN(C2CCCCC2)C(=O)C(=O)N1 225794015 MMPPROYGMYNBST-JTQLQIEISA-N 268.313 0.209 0 40 CCAB CNC(=O)[C@@H]1CCO[C@@H]2CCN(c3ncc(F)cn3)C[C@H]21 96066331 RZCCAUDHFQJUSG-GRYCIOLGSA-N 294.330 0.593 0 40 CCAB CN(C)C(=O)CNC(=O)Nc1ccc(-n2ccnn2)cc1 96403454 KLUCJRDPJTXEIN-UHFFFAOYSA-N 288.311 0.477 0 40 CCAB COc1ccccc1-n1ccnc(N2CC[C@H](N)C2)c1=O 96530590 JDSQPUZLLIRJAM-NSHDSACASA-N 286.335 0.779 0 40 CCAB COc1cc(OC)c(OC)cc1COC[C@H](O)CN 95096281 NBELNFWYLZZPEJ-SNVBAGLBSA-N 271.313 0.549 0 40 CCAB Cc1cn(C)c([C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 257280600 OLNOIGHRQOQXCI-SNVBAGLBSA-N 287.323 0.442 0 40 CCAB COc1cc([C@@H]2NC(=O)C[C@H]2C(=O)O)cc(OC)c1OC 575440928 FJNXKPNTJWMEPO-PELKAZGASA-N 295.291 0.974 0 40 CCAB C[C@H](O)C(=O)N[C@H](Cc1ccccc1F)C(=O)O 725405851 VZNUGVQLKDUMEX-OIBJUYFYSA-N 255.245 0.318 0 40 CCAB NC(=O)C[C@@H]1CCCCN1C(=O)c1ccc(C(=O)O)cn1 683301778 GUSVQJNCUWWCPX-JTQLQIEISA-N 291.307 0.650 0 40 CCAB COC(=O)[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN1 953033974 JSZIEAFPZJZALX-RKDXNWHRSA-N 258.318 0.757 0 40 CCAB O=S(=O)(c1cccc2nsnc12)N1CCCNCC1 36961539 JOROSSCLGLFFFI-UHFFFAOYSA-N 298.393 0.675 0 40 CCAB CCCNC(=O)CN1CCN(Cc2nnc(CC)o2)CC1 48235130 MYNCLQAEZAVBHK-UHFFFAOYSA-N 295.387 0.276 0 40 CCAB CCNC(=O)CCc1ccc(S(N)(=O)=O)cc1 47340004 CHJXTVMACVAPRK-UHFFFAOYSA-N 256.327 0.403 0 40 CCAB COCCNC(=O)Nc1cnn([C@@H]2CCOC2)c1 96123230 UZCLZOPISUZAJK-SNVBAGLBSA-N 254.290 0.612 0 40 CCAB CCS(=O)(=O)NCCN(C)CC1CCN(C)CC1 71915660 NXGDNSIAHCXJLO-UHFFFAOYSA-N 277.434 0.199 0 40 CCAB CCc1cc(=O)[nH]c(CN(C)Cc2nc(CC)no2)n1 96467033 QBEHIRVUOPTNNT-UHFFFAOYSA-N 277.328 0.910 0 40 CCAB C[C@@H](Sc1nc(N)cc(N)n1)C(=O)NC[C@H]1CCCO1 18541029 KSFVOFUKOGMVJQ-HTQZYQBOSA-N 297.384 0.417 0 40 CCAB C[C@H](N)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C 19079618 LNFWOOWZEZOFFP-AAEUAGOBSA-N 277.368 0.685 0 40 CCAB C[C@H](Sc1nnc(-c2cnccn2)o1)C(N)=O 4890893 GFNKEFNPTZMKKM-YFKPBYRVSA-N 251.271 0.493 0 40 CCAB C[C@@H]1OCCN(C(=N)NC(=N)N)[C@@H]1c1ccccc1 19898969 SKTDEDLUEZMIRA-ONGXEEELSA-N 261.329 0.866 0 40 CCAB COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)CC2=O 149104 UEHJSPSKPQORNS-UHFFFAOYSA-N 269.278 0.436 0 40 CCAB O=C([C@H]1CN(c2ncc(F)cn2)CCO1)N1CCCC1 1889095451 GPRMSLSRAGMVAR-LLVKDONJSA-N 280.303 0.443 0 40 CCAB COCCNS(=O)(=O)c1cccc(C(=O)OC)c1 24367155 BCDGLKHKULADMV-UHFFFAOYSA-N 273.310 0.398 0 40 CCAB CN(C)C(=O)NC1CC2(CCN(C(=O)[C@H]3CCOC3)C2)C1 2056214989 YGXZZNRPCLYGFD-BZUNDVKYSA-N 295.383 0.675 0 40 CCAB C[C@H]1C[C@H]2CN(C(=O)CCS(C)(=O)=O)CC[C@@H]2O1 1565553380 WPJLXVBYGQCERC-DCAQKATOSA-N 275.370 0.447 0 40 CCAB O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCCO 49026191 HTDOQZAWWCKWEA-UHFFFAOYSA-N 297.742 0.691 0 40 CCAB CCN1CCN(C(=O)Nc2ccccc2CC(N)=O)CC1 40527114 FLZMGYUXWRRNCP-UHFFFAOYSA-N 290.367 0.884 0 40 CCAB NC(=O)c1cccnc1N1CCC2(CC1)OCCO2 32923392 YIUSNGSSFVWLET-UHFFFAOYSA-N 263.297 0.524 0 40 CCAB O=c1c(CN2CCNCC2)cc2cccc3c2n1CC3 33373476 GVRPCGOUGZFOFF-UHFFFAOYSA-N 269.348 0.963 0 40 CCAB O=C(Cn1cnnn1)NCC1(c2ccccc2)CCC1 42038422 MQCOKYVJWZKOOO-UHFFFAOYSA-N 271.324 0.911 0 40 CCAB Cc1ccnn1CCCNC(=O)c1c(C(=O)O)cnn1C 12357943 YLXKTWLRZQCJTH-UHFFFAOYSA-N 291.311 0.443 0 40 CCAB NC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2 415235 RLWQZFAKRUHBMC-UHFFFAOYSA-N 293.308 0.011 0 40 CCAB CCCn1nc(C(=O)N2C[C@@H](N(C)C)[C@H](C)C2)ccc1=O 78895559 YMOUOLAQYZTLKQ-DGCLKSJQSA-N 292.383 0.675 0 40 CCAB CCOC(=O)C[C@](O)(C(=O)OCC)[C@@H](F)C(=O)OCC 1571290 XHQPWWIYSTXAPH-JOYOIKCWSA-N 294.275 0.135 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)CCN1CCSC1=O 42367813 RMUHYKBSLFTYJK-SNVBAGLBSA-N 282.369 0.947 0 40 CCAB Cn1c(=O)c2c(-c3ccccc3)onc2n(C)c1=O 1857858 AMRYLFCALUMNPV-UHFFFAOYSA-N 257.249 0.892 0 40 CCAB C[C@H](C(=O)NC[C@H](c1ccco1)N(C)C)n1cncn1 42476222 XHVZOMPYKLYILZ-GHMZBOCLSA-N 277.328 0.851 0 40 CCAB O=C(NCc1ccccc1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 3851287 GEAYZTAPOCDGTJ-XQHKEYJVSA-N 273.288 0.957 0 40 CCAB CN(CC(=O)O)C1=NS(=O)(=O)c2ccccc21 4206701 WYAVGKBCFWUKSR-UHFFFAOYSA-N 254.267 0.152 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N[C@@H]1CCc2ccccc21 24060853 PNVAZEMXCFJWRM-GFCCVEGCSA-N 285.303 0.340 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)NCc1nnc2n1CCC2 55077561 ROKRINLVHNHLSS-UHFFFAOYSA-N 289.343 0.299 0 40 CCAB CCOc1ncccc1CNC(=O)N1CCNC(=O)[C@@H]1C 106528666 ZRDWYOWPMRXTPP-JTQLQIEISA-N 292.339 0.510 0 40 CCAB Cc1ccccc1C[C@H](C)NC(=O)[C@H]1C[C@H](O)CN1 37767127 MDDQXSPSXYZJQL-FPMFFAJLSA-N 262.353 0.765 0 40 CCAB COCCCNC(=O)CN(C)[C@H](C)c1nc(C)no1 58044884 BGDPKECAUUCSMV-SECBINFHSA-N 270.333 0.524 0 40 CCAB Cc1ccc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)nc1 44909980 OVNLPPUOYHKDAK-NSHDSACASA-N 297.380 0.447 0 40 CCAB O=C(c1ccc2c(=O)[nH]c(S)nc2c1)N1CCOCC1 44917290 MIKBUWGXDFQEPN-UHFFFAOYSA-N 291.332 0.684 0 40 CCAB Cc1cc(C)cc(C(=O)N2CCCN(CC(N)=O)CC2)c1 58370673 FOMAJYXADWITFS-UHFFFAOYSA-N 289.379 0.937 0 40 CCAB CCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)on1 12029046 FSVGJSDDEONARK-VIFPVBQESA-N 287.341 0.736 0 40 CCAB Cc1noc(C)c1CC(=O)N1CCC(CC(N)=O)CC1 48606681 OHUTYIXHMZIWDL-UHFFFAOYSA-N 279.340 0.948 0 40 CCAB O=C1CC[C@H](N2C(=O)c3ccc(Cl)cc3C2=O)C(=O)N1 38247778 FQMXCKFRJZTKSB-VIFPVBQESA-N 292.678 0.741 0 40 CCAB CCOC(=O)c1ccc(CNS(C)(=O)=O)cc1 49240438 NFBMRAKTDWPTPT-UHFFFAOYSA-N 257.311 0.913 0 40 CCAB CN1CCc2ncnc(N3CCN(CC4CC4)CC3)c2C1 65502583 ZLEIPBXJGFTFGF-UHFFFAOYSA-N 287.411 0.997 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2ccc(F)cc2)N1 4516967 SQNNZWZDXREPLE-LBPRGKRZSA-N 291.282 0.268 0 40 CCAB CC(=O)N1CCN(CC(=O)NCc2cccs2)CC1 16334950 XERQUJXASYXASQ-UHFFFAOYSA-N 281.381 0.528 0 40 CCAB O[C@H](CN1CCN(c2ncccn2)CC1)C(F)(F)F 68875452 ZYJOBEHLAYWDHM-SECBINFHSA-N 276.262 0.522 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)c2cccnc2)[C@@H]1CN 70177206 LOQVXMYLCLHXAP-ZYHUDNBSSA-N 269.370 0.830 0 40 CCAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N[C@@H]2CCC(=O)NC2)C1 70161797 GAOLJABOEKFXTO-GMTAPVOTSA-N 289.401 0.077 0 40 CCAB CN1CCC[C@H]1C(=O)N1CCC[C@@H]1Cn1cccn1 72253045 BDCQWHFLPYGNGG-OLZOCXBDSA-N 262.357 0.968 0 40 CCAB COCCCNS(=O)(=O)c1ccsc1C(=O)O 15424113 RDSVSAUJUGGANF-UHFFFAOYSA-N 279.339 0.761 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C[C@@H](C)O1 32648519 WLNUANZABUQEGJ-AXFHLTTASA-N 290.385 0.046 0 40 CCAB CC(=O)NCc1ccc(S(=O)(=O)NC2CC2)cc1 35670782 MRAKHDHJPIJZTE-UHFFFAOYSA-N 268.338 0.763 0 40 CCAB COCCNCCNC(=O)c1cc(F)ccc1F 212750178 GPAUMPDVFWBPKA-UHFFFAOYSA-N 258.268 0.931 0 40 CCAB O=C([C@H]1CCCN(c2cccnn2)C1)N1CCC(O)CC1 72366439 SMFODOJELSAYNW-LBPRGKRZSA-N 290.367 0.676 0 40 CCAB C[C@@H]1CN(C(=O)c2cccc3c2OCCO3)CCN1 79440485 KIGGVGXYKILLBM-SNVBAGLBSA-N 262.309 0.892 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(CN)C(=O)O)cc1 217988859 QSMLVMYYADFLRJ-JQWIXIFHSA-N 269.322 0.571 0 40 CCAB CN(C)C(=O)Cn1nc(-c2cccs2)cc(N)c1=O 72398194 JXUQLGBDNMTJEM-UHFFFAOYSA-N 278.337 0.642 0 40 CCAB O=C(Nc1cc(N2CCOCC2)ncn1)c1ccccn1 75166239 FPORIIHTINURJO-UHFFFAOYSA-N 285.307 0.961 0 40 CCAB CC[C@@H](C)N(CCOC)Cc1cc(=O)n(C)c(=O)n1C 48235172 HFGPGPNSDTZHIB-LLVKDONJSA-N 283.372 0.331 0 40 CCAB C[Si](C)(C)NC(=S)N[C@H]1CCS(=O)(=O)C1 195793452 VJDJHGZNYVTRLM-ZETCQYMHSA-N 266.464 0.473 0 40 CCAB N[C@@H](c1ccccc1)c1n[nH]c(Cn2cncn2)n1 95533418 LRJZRLYTSPYAEX-NSHDSACASA-N 255.285 0.493 0 40 CCAB COc1ccc(OC)c2[nH]c(C(=O)Nc3nnn[nH]3)cc12 96116860 FMBWZHHEFPWNJJ-UHFFFAOYSA-N 288.267 0.951 0 40 CCAB NC[C@H]1CCN(Cc2nc3ccccc3c(=O)[nH]2)C1 50248248 AQPMHDTUEXFMAN-SNVBAGLBSA-N 258.325 0.704 0 40 CCAB CCOCCCNC(=O)N[C@H]1CCN(c2cnn(C)c2)C1 96410452 ZQALZNKIMARLDN-LBPRGKRZSA-N 295.387 0.725 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)c3ccn(C)n3)CCO2)n1 257325110 WRMWXVOMJSEORB-LLVKDONJSA-N 275.312 0.665 0 40 CCAB CCc1nnsc1C(=O)N1CCO[C@@](C)(C(=O)NC)C1 257255627 KIGBFIQQQIVCLV-GFCCVEGCSA-N 298.368 0.078 0 40 CCAB CNC(=O)C1CCN(C(=O)c2cncs2)CC1 257215506 CQLILTFPIQSUOP-UHFFFAOYSA-N 253.327 0.741 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(Cc2ccc(OC)cc2)C1 257312229 UMYBKRXXPAYUIB-AWEZNQCLSA-N 291.395 0.805 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)c2ccc(C)c(F)c2)[C@@H]1O 585283388 ALBZOIUBTPHBMB-BNOWGMLFSA-N 297.326 0.886 0 40 CCAB COc1cc(F)c(S(=O)(=O)N(C)CC(=O)O)c(F)c1 677643684 WRNOGGGWQQXHMB-UHFFFAOYSA-N 295.263 0.679 0 40 CCAB CCN(CC)CCNC(=O)c1nn(CC(F)F)cc1N 685936080 DBAXXCIVQHZPAP-UHFFFAOYSA-N 289.330 0.802 0 40 CCAB CCCNC(=O)NCc1noc([C@@H]2CCC(=O)N2C)n1 1775963920 JVFONVZFSBEZEW-QMMMGPOBSA-N 281.316 0.572 0 40 CCAB biogenic,in-vitro C[C@@H](Cc1ccco1)NC(=O)NCCN1CCOCC1 44946675 FTGHMBWQHVICKY-LBPRGKRZSA-N 281.356 0.842 0 40 CCAB O[C@H]1OC[C@@H](COc2ccc(Cl)cc2)O[C@H]1O 5568023 LSPAYTALJNMWKD-OUAUKWLOSA-N 260.673 0.771 0 40 CCAB O=C1NC(=O)C(C[C@H]2CCCN3CCCC[C@@H]23)C(=O)N1 5631010 BWZHSNHPRZBXPZ-KOLCDFICSA-N 279.340 0.623 0 40 CCAB O=C(O)c1ccc2c(=O)n(CCO)c(=S)[nH]c2c1 15424398 RZWWIEFHURKFKS-UHFFFAOYSA-N 266.278 0.750 0 40 CCAB O=c1[nH]cnc2c1cnn2-c1ccc2c(c1)OCCO2 19723821 VBLGKIURBJUQTK-UHFFFAOYSA-N 270.248 0.880 0 40 CCAB Cc1cc(C)n2nc(SCC(=O)NC(N)=O)nc2n1 3467054 XMYOERFCUIGOJW-UHFFFAOYSA-N 280.313 0.028 0 40 CCAB C[C@@H]1CN(C(=O)CSc2nc(N)cc(N)n2)C[C@@H](C)O1 6533395 QIWZUQCTQIHTLQ-HTQZYQBOSA-N 297.384 0.369 0 40 CCAB Cc1cc(CN2CCN(S(C)(=O)=O)CC2)no1 32490504 FTXJODMDYOHGDB-UHFFFAOYSA-N 259.331 0.060 0 40 CCAB COCCN1CCO[C@H]2CCN(C(=O)C3CC(C)C3)C[C@@H]21 1565552797 XJOGUSMPXZBLHD-WUCCLRPBSA-N 296.411 0.981 0 40 CCAB COCC(=O)N1CC[C@@]2(C[C@@H](Oc3cccnc3)CO2)C1 2055845221 JFJWNXAGNKBSMI-UKRRQHHQSA-N 292.335 0.867 0 40 CCAB Cc1ccsc1[C@H](O)CNC(=O)N1CCNC1=O 206699164 WRQNCVIMQNDYQJ-MRVPVSSYSA-N 269.326 0.825 0 40 CCAB CNC(=O)CNC(=O)c1ccc(-n2ccnc2)cc1 30686867 RPWXJAMOHYFEBC-UHFFFAOYSA-N 258.281 0.348 0 40 CCAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCCCC1 101148372 MOIODPJLJKOGKP-AUZPSNTRSA-N 288.347 0.806 0 40 CCAB Nc1ccc(-c2nnn(CC(=O)NC3CCCC3)n2)cc1 413981 BJJHIJIDQVYGRE-UHFFFAOYSA-N 286.339 0.981 0 40 CCAB COC(=O)[C@@H](NS(=O)(=O)c1cccnc1)C(C)(C)C 78806184 CTEGPJRJGMKJBV-SNVBAGLBSA-N 286.353 0.948 0 40 CCAB COC(=O)C(=N)NC[C@H](C)NC(=O)c1ccccc1 1569203 SMGAYMBXOWASIR-VIFPVBQESA-N 263.297 0.545 0 40 CCAB NS(=O)(=O)c1ccc(OC(=O)c2ccncc2)cc1 6221789 OPFUWKMXEQOLHY-UHFFFAOYSA-N 278.289 0.948 0 40 CCAB O=C(O)/C=C\C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1 8616921 LXWLHBPEOKDYLU-WAYWQWQTSA-N 292.247 0.080 0 40 CCAB CCn1cc(Cl)c(C(=O)N[C@H]2CCS(=O)(=O)C2)n1 28222654 MIKCZCHAPNHBKT-ZETCQYMHSA-N 291.760 0.473 0 40 CCAB Cc1cc(NC[C@@H](C)N2CCOCC2)n2ncnc2n1 25567874 CJEFFHLTANXBSH-LLVKDONJSA-N 276.344 0.565 0 40 CCAB CNC(=O)[C@@H]1CCC[C@]12CCN(S(=O)(=O)C1CC1)C2 108528929 KIVWPGFXSIYTQH-WCQYABFASA-N 286.397 0.717 0 40 CCAB CCCc1nnc(NC(=O)[C@@H]2CCC(=O)NC2)s1 48276229 AXTYYABWZSAZRX-SSDOTTSWSA-N 268.342 0.955 0 40 CCAB C[C@@H](NS(=O)(=O)c1cccc(F)c1F)C(N)=O 58280572 CMKSSCVIYNWOEC-RXMQYKEDSA-N 264.253 0.117 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)N(C)Cc1cnn(C)c1 44969792 UWIVZCMPNWOODQ-NSHDSACASA-N 276.344 0.847 0 40 CCAB O=S1(=O)C[C@@H](NCc2cccc(Cl)c2)[C@@H](O)C1 44903142 XDCOBQUTVSSQMY-MNOVXSKESA-N 275.757 0.588 0 40 CCAB Cc1cc(CN2CCN(c3ncnc4nc[nH]c34)CC2)on1 44915588 FXZVXHYDADXRHD-UHFFFAOYSA-N 299.338 0.972 0 40 CCAB COc1ccc(CCC(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)cc1 107287069 WJYKHZHVDJWFHN-IPYPFGDCSA-N 293.363 0.876 0 40 CCAB COC(=O)C1=CC[C@@H]2C[C@@H](C(=O)OC)N(C(C)=O)[C@@H]2O1 103213705 RXOAEHJYRWQEFZ-WCABBAIRSA-N 283.280 0.200 0 40 CCAB CC(C)(C)OC(=O)NC1CCN(C2CNC2)CC1 105641437 GUIFNRVZOGALAI-UHFFFAOYSA-N 255.362 0.947 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(CCOCC3CC3)C2)C1=O 84597352 PWNAEYWJISWWIK-HNNXBMFYSA-N 295.383 0.818 0 40 CCAB C/C(O)=C(/C(=O)Nc1nccs1)C1=NCCN1 103593966 YWOZZKRWGSVQJB-SREVYHEPSA-N 252.299 0.915 0 40 CCAB Cc1cc(CN(C)C(=O)c2ccc(=O)n(C)n2)no1 25135761 BAPXEKFIROHLPQ-UHFFFAOYSA-N 262.269 0.349 0 40 CCAB CN(CC(=O)N(C)CC(=O)NC1CC1)Cc1cccs1 12936312 XLFKLILJJGEDLB-UHFFFAOYSA-N 295.408 0.917 0 40 CCAB CCONC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 13012152 FFVRIQRUTKJZCT-UHFFFAOYSA-N 284.337 0.809 0 40 CCAB CCCCN1C(=O)NC(=O)/C(=C(/C)NC2CC2)C1=O 6160100 UJRJYSRTPPVCQX-CSKARUKUSA-N 265.313 0.891 0 40 CCAB CCc1ccc(CNC(=O)C(=O)NCCCO)cc1 408707055 IXIXHSRUNOTKNI-UHFFFAOYSA-N 264.325 0.364 0 40 CCAB COCCCNC(=O)CN(C)[C@@H](C(N)=O)c1ccccc1 65494259 CBBJMYSCMOUUFM-CQSZACIVSA-N 293.367 0.298 0 40 CCAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCO[C@@H](C)C1 14139598 PFBLEONKCIUCPU-WCQYABFASA-N 291.351 0.904 0 40 CCAB CN(Cn1c(=O)oc2ccccc21)[C@@H]1CCS(=O)(=O)C1 14286041 KIMMWZWTSVPKCO-SNVBAGLBSA-N 296.348 0.671 0 40 CCAB COCCNC(=O)C(=O)Nc1cccc2ncccc12 6764551 MUWFXIUQEZHCSL-UHFFFAOYSA-N 273.292 0.936 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(CO)oc1C 9365517 MFGOVWBWELBVLD-MRVPVSSYSA-N 298.295 0.471 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2cc(Cl)cn2C)CC1 70038671 ZEOLFXVRTDEAPE-JTQLQIEISA-N 285.775 0.817 0 40 CCAB NC[C@H]1CN(C(=O)CC[C@H]2CCCCO2)CCO1 69383596 JCLRKXCBYMZIHL-NEPJUHHUSA-N 256.346 0.522 0 40 CCAB Cc1cc(C)nc(SCC(=O)N[C@@H](C(N)=O)C(C)C)n1 71885824 AARUDWVOCCMMQI-LLVKDONJSA-N 296.396 0.812 0 40 CCAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1 8707053 AGZXSMPTQAISJW-GFCCVEGCSA-N 285.303 0.991 0 40 CCAB in-vitro O=C(CN1CCOCC1)N1CCC[C@H](c2ccn[nH]2)C1 95451472 SWVHGQWGYGTXBL-LBPRGKRZSA-N 278.356 0.448 0 40 CCAB CO[C@@H](C)C(=O)N(C[C@H]1CN(C)CCO1)c1nccs1 95402085 BNPHETLTYFCYRX-WDEREUQCSA-N 299.396 0.842 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H](C)S1 89937111 INDOHPFSEGTNTD-DTORHVGOSA-N 275.399 0.935 0 40 CCAB CSC[C@H](CCO)Nc1cnn(C)c(=O)c1Cl 76019728 LGRVTILBMFNZDV-ZETCQYMHSA-N 277.777 0.960 0 40 CCAB CO[C@H](CNC(=O)c1n[nH]c(=O)[nH]1)c1ccc(Cl)cc1 76088741 MUUMDOPXRXRKIU-SECBINFHSA-N 296.714 0.869 0 40 CCAB CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)Cc2ccon2)C1 76058650 DYXTVJKUROANRI-PWSUYJOCSA-N 287.385 0.823 0 40 CCAB COc1ccc(S(=O)(=O)c2ccc(NN)nn2)cc1 64775352 KEHBTURONIMOCO-UHFFFAOYSA-N 280.309 0.604 0 40 CCAB Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)N2CCOCC2)o1 72239853 JQQZHYYJIYMXDO-CYBMUJFWSA-N 292.335 0.938 0 40 CCAB Cc1nn(C)c(C)c1CNc1ncnc2c1NC(=O)CN2 41121416 BHWRDYOMELYUDB-UHFFFAOYSA-N 287.327 0.803 0 40 CCAB Cc1cccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)c1 223263326 QPCPKROHTWAIDU-UHFFFAOYSA-N 298.349 0.746 0 40 CCAB CCOc1cc(C(=O)Nc2ncnc3[nH]cnc23)ncn1 225533035 QZYUNUSDXVBUEI-UHFFFAOYSA-N 285.267 0.794 0 40 CCAB Cn1cc(CCNC(=O)N2CCC(CO)CC2)cn1 46992728 TWNWGKMPHVZSHS-UHFFFAOYSA-N 266.345 0.377 0 40 CCAB O=C(COc1ccc2c(c1)OCO2)NCC1(CO)CC1 223221389 QIVPUIJZMVFCOP-UHFFFAOYSA-N 279.292 0.683 0 40 CCAB CN(C)CC(=O)N1CCNC(=O)[C@@H]1c1ccccc1F 225484509 WKDKXYLBAVGJAD-ZDUSSCGKSA-N 279.315 0.387 0 40 CCAB CCOP(=O)(OCC)[C@H](NC(C)=O)C(=O)OC 143506374 BVVVTHBAJOOANW-QMMMGPOBSA-N 267.218 0.888 0 40 CCAB CN1CCO[C@H](CN(CC2CC2)C(=O)Cc2ccon2)C1 333037278 NSHXLWKNGKQLED-AWEZNQCLSA-N 293.367 0.786 0 40 CCAB COc1cc(OC)c(OC)cc1COC[C@@H](O)CN 95096282 NBELNFWYLZZPEJ-JTQLQIEISA-N 271.313 0.549 0 40 CCAB CCOc1cccc(N2CCN(C(=O)[C@H](C)N)CC2)n1 97234180 XXMJLBKYFSVKPX-NSHDSACASA-N 278.356 0.476 0 40 CCAB COCCCNC(=O)CN1C[C@@H]2[C@H](C1)CN1CCCC[C@H]21 96421819 DLCBXIADOXVDDX-RBSFLKMASA-N 295.427 0.555 0 40 CCAB Cc1cnc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cn1 257244277 IKQQLBXXRSCQPI-CHWSQXEVSA-N 276.340 0.066 0 40 CCAB Cc1nc(CC(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cs1 257306477 SUKPXIHGGBNSMN-WDEREUQCSA-N 295.364 0.110 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2cnc3ccccc3c2)C[C@H]1O 257227284 FOMXHBHRVUQRII-HUUCEWRRSA-N 299.330 0.556 0 40 CCAB COC[C@](C)(CC(=O)O)NC(=O)[C@@H]1Cc2ccccc2O1 262094155 LZZHKVAPZMYASB-WFASDCNBSA-N 293.319 0.986 0 40 CCAB CO[C@H]1CN(C(=O)CCCn2cccn2)C[C@@H]1CC(N)=O 585275748 ADRBLLCIMRIZHV-RYUDHWBXSA-N 294.355 0.012 0 40 CCAB O=C(CNC(=O)C1=Cc2ccccc2OC1)Nc1cn[nH]c1 69452789 MACRNISKLNFLOF-UHFFFAOYSA-N 298.302 0.940 0 40 CCAB Cn1cccc1C(=O)OCCCN1CCOCC1 72312601 YLVLNUIUOYRBDL-UHFFFAOYSA-N 252.314 0.904 0 40 CCAB C[C@H]1CN(C(=O)COCC2CC2)C[C@@H]1N1CCOCC1 76052843 RLWKKYOMVHHAJR-JSGCOSHPSA-N 282.384 0.592 0 40 CCAB COC(=O)[C@H](C)OC(=O)c1ccc(-n2cnnn2)cc1 12815750 LLBCJTWIXSVXJE-QMMMGPOBSA-N 276.252 0.381 0 40 CCAB Cc1csc(C(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)c1 107287351 WTOMKOQTOPRPEB-UTLUCORTSA-N 255.339 0.918 0 40 CCAB CN([C@@H]1CCN(c2ncccn2)C1)S(=O)(=O)C1CC1 1888844274 OXFHFKJCIUZPET-SNVBAGLBSA-N 282.369 0.479 0 40 CCAB COC(=O)c1ccccc1NC(=O)c1ccc(=O)[nH]n1 5251608 HYKBBXAUGVWMSC-UHFFFAOYSA-N 273.248 0.809 0 40 CCAB CC1(C)C[C@]2(C)OC(=O)[C@H](Cc3c[nH]cn3)N2C(=S)N1 4594422 YJUPZZNUIFNOHY-ZANVPECISA-N 294.380 0.953 0 40 CCAB CCCN1CN2C(=O)N[C@@H]3[C@@H]2N(C1)C(=O)N3C(C)(C)C 12411115 SNYYRSJQBBUGSN-UWVGGRQHSA-N 281.360 0.841 0 40 CCAB O=c1n(CN2CCOCC2)nnn1-c1ccccc1Cl 90163603 LXHIXVLZRHKJOW-UHFFFAOYSA-N 295.730 0.372 0 40 CCAB COC(=O)c1cc(N)c2nnc([C@@H]3CCCO3)n2c1 40449370 NPKFDJICIJIRQK-VIFPVBQESA-N 262.269 0.950 0 40 CCAB COC(=O)Cn1c(=O)n(C(C)C)c(=O)c2sccc21 32102970 DWZKNUZSYWBPAO-UHFFFAOYSA-N 282.321 0.979 0 40 CCAB COc1ccc([C@@H]2C=C(C(=O)O)Nc3nnnn32)cc1O 101675722 PTSYXVHNMZFRML-QMMMGPOBSA-N 289.251 0.371 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCC(O)CC2)on1 22007822 PJMXLAAVDHYNNH-VIFPVBQESA-N 253.302 0.767 0 40 CCAB CCOC(=O)CSc1nc(N)cc2ncnn12 1418554 MLSQQOIXPMVPAA-UHFFFAOYSA-N 253.287 0.362 0 40 CCAB CC(C)(CO)[C@H](O)C(=O)NCCC(=O)c1ccccc1 1700914 DREJUQLLJMEMIK-CYBMUJFWSA-N 279.336 0.755 0 40 CCAB CC(C)N1C[C@@H](C(=O)N[C@@H](C)Cn2cccn2)CC1=O 42369232 IMQBAJQCJQKXHO-RYUDHWBXSA-N 278.356 0.645 0 40 CCAB COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCCC1 42623036 UPYDPKPMRGZEPS-UHFFFAOYSA-N 284.337 0.721 0 40 CCAB CNC(=O)CN1CCC(NC(=O)Cc2ccccc2)CC1 25227415 CXKHHZDUSPDALT-UHFFFAOYSA-N 289.379 0.556 0 40 CCAB C[C@@H](C(N)=O)N1CCC[C@H](C(=O)NCC2CC2)C1 47981829 SPZDGMWEMMYXPR-ONGXEEELSA-N 253.346 0.098 0 40 CCAB C[C@H]1CN(C(=O)c2cnn3cccnc23)C[C@@H](C)O1 44005422 OXKPFAILYIEABP-AOOOYVTPSA-N 260.297 0.979 0 40 CCAB NC(=O)[C@@H](NC(=O)c1ccccc1F)c1nnc(CF)o1 35681961 BDQZHQBOZDKBHP-SECBINFHSA-N 296.233 0.635 0 40 CCAB CCCS(=O)(=O)N1CCN(C[C@@H](O)CC)CC1 95381642 XAYYRSVOTHLWEM-NSHDSACASA-N 264.391 0.115 0 40 CCAB COCCN1C(=O)[C@@H]2[C@@H](N=NN2c2ccccc2)C1=O 101130111 WPYOWUYMJTXVDR-MNOVXSKESA-N 274.280 0.626 0 40 CCAB C[C@@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccccn1 44946912 UQJMQRSZASXVGF-QWRGUYRKSA-N 298.364 0.539 0 40 CCAB CCONC(=O)c1ccc(N2CCOCC2)nc1 45871021 IEDQUIUTYSGRAF-UHFFFAOYSA-N 251.286 0.600 0 40 CCAB COc1ccc(CNCCNC[C@H](C)O)c(OC)c1OC 22076188 VHWMHVOLUBGUSQ-NSHDSACASA-N 298.383 0.772 0 40 CCAB Cn1ncc(NC(=O)c2ccn(C(F)F)n2)c1C(N)=O 2770878 UETFOZRGPSIUAR-UHFFFAOYSA-N 284.226 0.363 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H](n2cccn2)C1)n1cncn1 65611023 RAMCIIMDRGDLNX-VXGBXAGGSA-N 274.328 0.899 0 40 CCAB O=C1CCCN1CCN1CCn2c(nnc2C2CC2)C1 71880240 HQAXVBIHBHLUET-UHFFFAOYSA-N 275.356 0.594 0 40 CCAB NS(=O)(=O)CCCN1CCC[C@@H]1Cn1cccn1 71875755 RFZPOHCOBSCZGK-LLVKDONJSA-N 272.374 0.026 0 40 CCAB C[C@@H](Sc1nnc(NC2CC2)s1)C(=O)NC(N)=O 8249457 XMEHYFRBQLGCCN-SCSAIBSYSA-N 287.370 0.788 0 40 CCAB CCN1CCN(C[C@@H](C)CNC(=O)NC2CC2)CC1 71822714 UVSMZEYLRPXPLC-LBPRGKRZSA-N 268.405 0.722 0 40 CCAB COC[C@H](C)NCc1ccc(OCC(N)=O)cc1 19904467 DEOKPCVRRFZDSM-JTQLQIEISA-N 252.314 0.675 0 40 CCAB CC(C)C(=O)N1CC[C@H](Nc2nccn3cnnc23)C1 95415071 SKISKDQNKVBKIN-JTQLQIEISA-N 274.328 0.793 0 40 CCAB O=C(NCCc1cccc(O)c1)N[C@@H]1CCS(=O)(=O)C1 69632830 SIQYJBBWDDHYMB-LLVKDONJSA-N 298.364 0.421 0 40 CCAB CCc1noc(CN(C)Cc2nc(N)nc(N(C)C)n2)n1 69737051 GJDWEAIFUXMSKV-UHFFFAOYSA-N 292.347 0.097 0 40 CCAB C[C@@H]([C@@H](C)NCc1cc(=O)n(C)c(=O)n1C)n1cccn1 69769192 CUINVVVDFTUTKN-MNOVXSKESA-N 291.355 0.020 0 40 CCAB NC(=O)COc1ccc(OC(=O)Cc2ccon2)cc1 74807203 KMMWBKQENXWEED-UHFFFAOYSA-N 276.248 0.687 0 40 CCAB CCOCCCNC(=O)CCN1C(=O)CCC1=O 61477253 GOLUWPTWNZBJJW-UHFFFAOYSA-N 256.302 0.068 0 40 CCAB CN1Cc2ccnn2[C@@H](CNC(=O)N2CCCC2)C1 306142451 WZMHXHWLKOUXFT-LBPRGKRZSA-N 263.345 0.675 0 40 CCAB CC(C)NC(=O)CSCc1nnnn1C1CC1 32772152 YPQFQIOTXCSZOD-UHFFFAOYSA-N 255.347 0.766 0 40 CCAB O[C@H]1COC[C@@H]1N1CCN(c2ccc(F)cc2)CC1 32918435 XPOIHAAJBOHFLR-KBPBESRZSA-N 266.316 0.707 0 40 CCAB CC1(c2[nH]ncc2C(N)=O)CCN(c2ncccn2)CC1 72388864 IJJNCJQAHRLHII-UHFFFAOYSA-N 286.339 0.857 0 40 CCAB CON(C)C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 75249441 LVKFLQJYMCSXNX-MRVPVSSYSA-N 262.265 0.691 0 40 CCAB COCc1nnc2ccc(N3CCC(C(=O)O)CC3)nn12 218714637 QAZQICDUWRUCAX-UHFFFAOYSA-N 291.311 0.572 0 40 CCAB Cc1ccnc([C@@H]2CCCN2S(=O)(=O)N(C)C)n1 72348506 OHJOIBLDUKCZPA-JTQLQIEISA-N 270.358 0.728 0 40 CCAB CCOc1ncccc1C(=O)NC[C@@H]1CN(C)CCN1C 69616931 QZQFFWGHDZPNKN-GFCCVEGCSA-N 292.383 0.456 0 40 CCAB O=C(O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 45796082 SHGXJWATJXRBLC-UHFFFAOYSA-N 296.352 0.966 0 40 CCAB Cn1cccc(C(=O)N2CCC3(CC2)OCCCO3)c1=O 75156617 FHKCAQFGCQEIEI-UHFFFAOYSA-N 292.335 0.755 0 40 CCAB O=C(CNC(=O)c1ccc(=O)[nH]c1)NCCc1ccccc1 42384812 KZECMRXMRCGGQP-UHFFFAOYSA-N 299.330 0.464 0 40 CCAB CN1CCO[C@H](C(=O)N2C[C@H]3CCCC[C@H]3C2)C1 89382933 LWXFDEWHKCWISR-XQQFMLRXSA-N 252.358 0.966 0 40 CCAB CN(C)c1noc(CNC(=O)[C@@H]2Cc3ccccc3O2)n1 193903299 TWXLSOBLHVRNSC-NSHDSACASA-N 288.307 0.756 0 40 CCAB C[C@H](C(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1)n1cccn1 195530689 POVUFXFWDBTJGU-GRYCIOLGSA-N 299.396 0.916 0 40 CCAB C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)[C@@H]2CCCOC2)CC1=O 195531130 SOHWPTLYIMXMOA-WYUUTHIRSA-N 266.341 0.539 0 40 CCAB O=C(N[C@@H](CO)C(=O)O)OCc1ccc([N+](=O)[O-])cc1 146151259 PWRYFWOONBQNDD-VIFPVBQESA-N 284.224 0.267 0 40 CCAB COCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1 96061721 JBZZRWVBDPTMDL-OLZOCXBDSA-N 280.372 0.140 0 40 CCAB Cc1cc(=O)n(CC(=O)O)c(=O)n1-c1ccccc1 95470840 JNEWTDHEGDKFOD-UHFFFAOYSA-N 260.249 0.392 0 40 CCAB COC[C@]1(CN)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O 242464122 DWMANUWJDSFGGD-YNEHKIRRSA-N 269.366 0.789 0 40 CCAB Cc1ccnc([C@@H]2CCN(C(=O)CN3CCOCC3)C2)n1 257289576 PZGXNKSCDJNCKO-CYBMUJFWSA-N 290.367 0.433 0 40 CCAB O=C(CN1CCOCC1)N1CCO[C@H](c2ccncc2)C1 257221933 DRFFWEGCJOEQQX-AWEZNQCLSA-N 291.351 0.314 0 40 CCAB CN1C[C@@H]2CCN(C(=O)c3cccc(=O)n3C)[C@@H]2C1 644821948 IDVJBVGOZYFHRE-CMPLNLGQSA-N 261.325 0.161 0 40 CCAB Cn1cnnc1[C@@H]1CCN(C(=O)c2cccnc2)C1 72385213 MDFGQFKEDAJTRJ-LLVKDONJSA-N 257.297 0.840 0 40 CCAB CC(C)(C)NC(=S)NCCCN1CCOCC1 35082130 RHXLPZHNWXTRER-UHFFFAOYSA-N 259.419 0.971 0 40 CCAB CC(=O)N(C)[C@H]1CCN(c2ncnc3c2ncn3C)C1 1062862258 QYISJMRTJXKUPS-JTQLQIEISA-N 274.328 0.420 0 40 CCAB CC(C)[C@H]1CN(C(=O)[C@H]2CCC(=O)N2)CCS1 98014046 VOZJOKNLXWNERA-NXEZZACHSA-N 256.371 0.865 0 40 CCAB C[C@H]1CC(=O)n2c(s/c(=C/c3ccccn3)c2=O)=N1 16608423 LTMBYBBKSFWGOR-VKHJRQFRSA-N 273.317 0.186 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccccc1F 5184057 USAIFVWXCIERAJ-UHFFFAOYSA-N 253.277 0.442 0 40 CCAB CC1(C)NC(=O)N(CC(=O)Nc2ccccc2)C1=O 4516800 PAXJWZXFJHQXHM-UHFFFAOYSA-N 261.281 0.956 0 40 CCAB O=C(Cn1cnc2ccccc21)N1CC(n2ccnn2)C1 354670757 LBBUYUWISQKMTE-UHFFFAOYSA-N 282.307 0.711 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1F 50242127 PENJEWZALPEBCY-SECBINFHSA-N 258.318 0.856 0 40 CCAB COCCS(=O)(=O)N[C@H](C(=O)OC)c1ccccc1 50513566 BMPAIHRZSRVLHF-NSHDSACASA-N 287.337 0.467 0 40 CCAB O=S(=O)(Cc1ccccc1)NCc1nnc2n1CCC2 40527132 RHYGFHVKUJHJHO-UHFFFAOYSA-N 292.364 0.844 0 40 CCAB CN(Cc1ccoc1)C(=O)Cn1ncc(N(C)C)cc1=O 20783941 IHYQKZXJUMGRHF-UHFFFAOYSA-N 290.323 0.561 0 40 CCAB CC[C@@H](C(=O)NC)N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102384049 OBOVBPQQJZOOFN-UHFZAUJKSA-N 276.336 0.708 0 40 CCAB O=S(=O)(NC1CCNCC1)c1cccc(F)c1 19262032 MOSUEWLDKZAZPW-UHFFFAOYSA-N 258.318 0.856 0 40 CCAB COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O 3010433 VKFDJBFIVUKVCL-GWCFXTLKSA-N 292.335 0.412 0 40 CCAB O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 4030146 HTMHCYIBYXFDHW-BKUVIOGVSA-N 258.277 0.744 0 40 CCAB O=C(Nc1ncccn1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 4705885 QMDVGAHLIPJCNF-XAVMHZPKSA-N 261.237 0.069 0 40 CCAB in-vitro C[C@@H](C(=O)NCCN1C[C@H](C)C[C@@H](C)C1)S(C)(=O)=O 106512104 HDYQTQMUHKSKDW-UTUOFQBUSA-N 290.429 0.514 0 40 CCAB CC[C@@H](N)C(=O)Nc1cccc(S(C)(=O)=O)c1 37764096 ROWQBSWYRHRPEN-SNVBAGLBSA-N 256.327 0.766 0 40 CCAB COCCNC(=O)CN(C)[C@H](C)c1nc(C)no1 44586071 UURMFVWFDKXIMH-MRVPVSSYSA-N 256.306 0.133 0 40 CCAB CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccco2)C1=O 12739595 GFFDBMXKSBLBQY-UHFFFAOYSA-N 278.264 0.909 0 40 CCAB CCn1c(NCC(C)C)nc2c1c(=O)n(C)c(=O)n2C 10386134 HVIRXSBERLVAGT-UHFFFAOYSA-N 279.344 0.522 0 40 CCAB Cn1c(CN2CCCCCCC2)cc(=O)n(C)c1=O 11235881 UDXWFIKKNYKAEJ-UHFFFAOYSA-N 265.357 0.850 0 40 CCAB Cn1c(CN2CCc3ccccc32)cc(=O)n(C)c1=O 10519877 MRCNZNSXWWLQEO-UHFFFAOYSA-N 271.320 0.647 0 40 CCAB O=C(O)[C@@H](CO)NS(=O)(=O)c1ccc(F)c(Cl)c1 36965668 JMMRLAXPSTUDML-MRVPVSSYSA-N 297.691 0.203 0 40 CCAB O=C(CC[C@@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1 46174129 FLQPQJGZRBWBCD-UWVGGRQHSA-N 261.343 0.249 0 40 CCAB C[C@H]1CN([C@@H](C)CNC(=O)c2ccc(O)nn2)C[C@@H](C)O1 29879832 YRXCJLHLQVRPCK-GARJFASQSA-N 294.355 0.410 0 40 CCAB COc1ccc(C(=O)N(C)CC(N)=O)c(OC)c1 46979985 LOWOUTJZGOXORR-UHFFFAOYSA-N 252.270 0.261 0 40 CCAB CC(C)C[C@H](C[P@](=O)(O)CC[C@H](N)C(=O)O)C(=O)O 4089900 MVTVFTONAGBZEB-BDAKNGLRSA-N 295.272 0.806 0 40 CCAB biogenic Cc1cc(CNC(=O)CCNc2ncccn2)on1 65487944 NAZQXYNHQUQHIU-UHFFFAOYSA-N 261.285 0.891 0 40 CCAB COC(=O)[C@H](C)Sc1nnc(SCC(N)=O)s1 22533880 YFMNABPUYBJQCU-BYPYZUCNSA-N 293.395 0.769 0 40 CCAB CC(C)(NS(C)(=O)=O)c1nc(-c2ccncc2)no1 81533873 AQZDELJAJDWHHO-UHFFFAOYSA-N 282.325 0.916 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@H]2Cn2cncn2)on1 69484683 NDOAIGSDMGVAFO-NSHDSACASA-N 290.327 0.678 0 40 CCAB CCCn1ccnc1SCC(=O)NC(=O)NC 16928065 OOICZBUSCSRDNU-UHFFFAOYSA-N 256.331 0.841 0 40 CCAB COCC[C@H](NC(=O)[C@H]1COc2ccccc21)C(=O)O 70391154 ZXJAZWVHGIQRIG-QWRGUYRKSA-N 279.292 0.769 0 40 CCAB Cc1ccccc1OCCN(C)C(=O)[C@H]1COCCN1 88370489 ITGKSOQPUMTEFP-CYBMUJFWSA-N 278.352 0.821 0 40 CCAB COC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C)CO)c1 89901503 PBTVYSMWWFQXAB-VIFPVBQESA-N 287.337 0.475 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2cscn2)CC1 75603041 WCPIFIALPCNHNE-SECBINFHSA-N 255.343 0.282 0 40 CCAB COC(=O)c1ccc(C(=O)NCCCCNC(N)=O)nc1 76017366 OSLZZQLUUZKDFS-UHFFFAOYSA-N 294.311 0.047 0 40 CCAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)cn1 22474324 XSHBCHBMARZORB-VIFPVBQESA-N 291.307 0.924 0 40 CCAB COC(=O)CN1C(=O)[C@H](C)Oc2ccc(C=O)cc21 61997516 HCZYIYXKWWIVMK-QMMMGPOBSA-N 263.249 0.786 0 40 CCAB Cc1ncc(CN2CCN(C)[C@@H](CCO)C2)cn1 32565484 SGQWUALYSQYEII-ZDUSSCGKSA-N 250.346 0.283 0 40 CCAB O=C(NCC(=O)N1CCc2ccccc2C1)c1cnccn1 72403185 ROQSMYZOQQWMLC-UHFFFAOYSA-N 296.330 0.791 0 40 CCAB O=C(Cn1ncn2c(cc3occc32)c1=O)NC1CCC1 72397694 LXLKEGZSWBCBBD-UHFFFAOYSA-N 286.291 0.911 0 40 CCAB COCC(=O)N[C@@H]1CCCN(c2ncccn2)CC1 72351153 YGEAUJOPMBPXQW-LLVKDONJSA-N 264.329 0.598 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2cnc(C(=O)N(C)C)cn2)C1 72356751 PMONZLUZIRPDTK-LBPRGKRZSA-N 290.367 0.979 0 40 CCAB CN(C)S(=O)(=O)N1CCC(c2cnccn2)CC1 72357176 PBGIKBIERHXETH-UHFFFAOYSA-N 270.358 0.462 0 40 CCAB O=c1c2nnc3ccnn3c2ccn1Cc1ccccn1 40388130 CJVGQQSYXMPOPT-UHFFFAOYSA-N 278.275 0.883 0 40 CCAB O=C(c1ccc(=O)[nH]c1)N1CC[C@@H](Oc2cccnn2)C1 225408688 VNBYPPANSUXNTE-LLVKDONJSA-N 286.291 0.458 0 40 CCAB CN1CCC(NC[C@H]2Cn3ccnc3CO2)CC1 96296271 UYUJDRRSJSUCTQ-LBPRGKRZSA-N 250.346 0.466 0 40 CCAB biogenic,in-vitro Cc1nncn1CCNC(=O)[C@H](C)N1[C@@H](C)CC[C@H]1C 97103210 CIJWYSBCZMTCIP-TUAOUCFPSA-N 279.388 0.964 0 40 CCAB COC[C@H]1CN(S(C)(=O)=O)Cc2ncn(CC3CC3)c21 96060297 YJHCDPOQIZOGRJ-LLVKDONJSA-N 299.396 0.798 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@@H]1CCCC2(CNC2)O1 96051008 UMKIFMXAOUOLDK-QWRGUYRKSA-N 254.330 0.193 0 40 CCAB O=C(c1cnccn1)N1CCOC[C@H]1c1ccn[nH]1 257213457 CHRAATSACIVFGW-NSHDSACASA-N 259.269 0.413 0 40 CCAB Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cn1 257274016 NJFABSCHTYIRPT-IJLUTSLNSA-N 250.298 0.394 0 40 CCAB O=C(Nc1cnn([C@H]2CCOC2)c1)c1ccc[n+]([O-])c1 96123183 QMDRHGZFMLMURO-LBPRGKRZSA-N 274.280 0.730 0 40 CCAB CNC(=O)[C@H](C)NS(=O)(=O)c1cc(C)ccc1OC 291848331 DCBYVPWQQFXGNI-VIFPVBQESA-N 286.353 0.416 0 40 CCAB Cn1cnc2c1C[C@H](CO)N(C(=O)COC1CCCC1)C2 585094833 OSVQZYMONDGRDC-LLVKDONJSA-N 293.367 0.625 0 40 CCAB CCOCC(=O)NC[C@@H](O)c1ccc2c(c1)CCO2 85558856 XYNSSAANFPIDTQ-GFCCVEGCSA-N 265.309 0.808 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@](C)(O)C1CC1 96025828 NZMFGMAYOGOIGN-GFCCVEGCSA-N 287.385 0.476 0 40 CCAB CC[C@H](C(N)=O)N1CC(=O)N(C(C)C)C(C)(C)C1 75925082 QMUWWLIBXRTSNA-SNVBAGLBSA-N 255.362 0.582 0 40 CCAB COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](C)O 9995552 SYZLRPAXWZOICN-SSDOTTSWSA-N 286.715 0.784 0 40 CCAB COC(=O)[C@@H]1ON2CCCC[C@H]2[C@@]1(O)C(F)(F)F 5209767 PQDZZAOOAKREIL-ZKWXMUAHSA-N 269.219 0.621 0 40 CCAB Cc1ncsc1CN1CCO[C@@](C)(C(N)=O)C1 205681685 BSXXYDDXZNLBCI-LLVKDONJSA-N 255.343 0.528 0 40 CCAB CCc1nc(C)c(CNC[C@@H]2COC[C@@H](OC)[C@H]2O)[nH]1 643585576 TXUHYYGLLSEVHD-QKCSRTOESA-N 283.372 0.392 0 40 CCAB COCCNC(=O)NCCn1nc(C2CC2)ccc1=O 575608345 NECNWQYGNHLLEL-UHFFFAOYSA-N 280.328 0.066 0 40 CCAB COC[C@H](O)CN1CC[C@@H](Cc2cnn(C)c2)C1 127294641 AHYYEUWEQZTTEW-WCQYABFASA-N 253.346 0.292 0 40 CCAB CC(C)N1CCO[C@]2(COCC(=O)N(C(C)C)C2)C1 2037985463 KTECMZADKHJLDM-CQSZACIVSA-N 270.373 0.733 0 40 CCAB CC(C)N1[C@H]2CC[C@H]1CN(C(=O)c1ncn(C)n1)C2 1029297848 KBYZFGNCKUJSSK-QWRGUYRKSA-N 263.345 0.512 0 40 CCAB C[C@@H]1N(C)C(=O)COC12CCN(C(=O)C1(F)CC1)CC2 1565547979 VJRJHXJMTDRLOA-JTQLQIEISA-N 284.331 0.727 0 40 CCAB CCS(=O)(=O)N(CC(N)=O)c1ccc(OC)cc1 4720911 CRVRHIWZFOCCCP-UHFFFAOYSA-N 272.326 0.337 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1ccccn1 40480692 DYCOUPGWVMRGEK-GFCCVEGCSA-N 297.380 0.164 0 40 CCAB CN1C[C@@H](C(=O)NCc2ccnc(-n3cccn3)c2)CC1=O 40510791 KLHXMBCCASTLKQ-LBPRGKRZSA-N 299.334 0.362 0 40 CCAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccs1)NC(=O)N2 20726995 UHPLAEPJSZWHNM-QMMMGPOBSA-N 292.320 0.370 0 40 CCAB Nc1nccnc1C(=O)NCc1ccc(-n2cccn2)nc1 32901072 SWDNABAOTUBKHZ-UHFFFAOYSA-N 295.306 0.570 0 40 CCAB CC(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12 22496496 BMVPKMQMURKWGK-UHFFFAOYSA-N 274.276 0.608 0 40 CCAB O=c1oc2ccccc2n1CCN1CCN(CCO)CC1 42121809 BRYIPOFOEZPDTC-UHFFFAOYSA-N 291.351 0.204 0 40 CCAB CC(C)=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 22896214 BOEDCDKOZPXARX-UHFFFAOYSA-N 282.365 0.959 0 40 CCAB O=CN1CCN(S(=O)(=O)c2ccccc2)CC1 1603461 LDXHRXXJOILMFH-UHFFFAOYSA-N 254.311 0.149 0 40 CCAB COC(=O)c1ccc(N(C)CCC(=O)CN)cc1 1703914 XCCRDAIYAZWLAA-UHFFFAOYSA-N 250.298 0.827 0 40 CCAB CCOc1cccc2c1OCC(C(=O)OCC(N)=O)=C2 56231804 NYORCWRDBHOLPO-UHFFFAOYSA-N 277.276 0.890 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1[C@H](CN)C(F)(F)F 108276873 IQSAMYDCVKCCPV-HTQZYQBOSA-N 253.268 0.429 0 40 CCAB Cc1nc2n(n1)[C@H](c1cccnc1)C=C(C(=O)O)N2 102334113 ACAGRAIOCJOWCA-JTQLQIEISA-N 257.253 0.965 0 40 CCAB COC(=O)[C@H](C)CN1CCN(c2ncccn2)CC1 35133603 UPBJYFCLFAUSGV-LLVKDONJSA-N 264.329 0.408 0 40 CCAB O=C(O)c1cccc(CNC(=O)[C@@H]2COCCO2)c1 37716585 ALDZDHQBXANQAN-NSHDSACASA-N 265.265 0.416 0 40 CCAB O=C(NCCO)C(=O)Nc1ccccc1C(F)(F)F 9995120 ZZNLECRGPPYZJQ-UHFFFAOYSA-N 276.214 0.752 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13CCCC[C@@]53[C@H]42 104287643 KERNAUZBQLYRHV-ASLCCRDSSA-N 271.320 0.510 0 40 CCAB CC(C)C[C@@H](NS(C)(=O)=O)C(=O)NCc1ccccn1 44998044 QNPRICZJZRPQPZ-GFCCVEGCSA-N 299.396 0.662 0 40 CCAB C[C@@H]1Cc2cc(C(N)=O)ccc2N1S(C)(=O)=O 10323922 IPRLNJUQWFQJPG-SSDOTTSWSA-N 254.311 0.496 0 40 CCAB C[C@@H](Sc1nc(N)nc(N)n1)C(=O)N1CCCC1 11233279 OAFPPTCJAIVFHN-ZCFIWIBFSA-N 268.346 0.139 0 40 CCAB Cc1ccc(C(=O)C[C@@H](NCCO)C(=O)O)cc1 2438891 QWBYXFZCPRNGMK-LLVKDONJSA-N 251.282 0.603 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)CN)CC1 100177836 OJSHJRFALFBYCL-AOOOYVTPSA-N 271.361 0.897 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@@H]2CCN(c3ccncn3)C[C@@H]2O1 107714573 OQOALPBKHNJQOC-SRVKXCTJSA-N 276.340 0.549 0 40 CCAB Cn1c(=O)n(CC(=O)NC[C@H]2CCCO2)c2ccccc21 48301691 ZCPHPZBHDKAIIK-LLVKDONJSA-N 289.335 0.635 0 40 CCAB CC(C)(C)[C@H]1CCN(c2ccc3nnnn3n2)C[C@@H]1O 95467562 ZLYMSKADXJDYOA-UWVGGRQHSA-N 276.344 0.753 0 40 CCAB CS[C@H](C)C(=O)NC1CCN(CC(=O)NC2CC2)CC1 49348694 APIHREYYUZOWEE-SNVBAGLBSA-N 299.440 0.597 0 40 CCAB CS(=O)(=O)N[C@@H]1CCN(Cc2ccccc2)C1=O 49443586 HCKMFGMZTIPCHU-LLVKDONJSA-N 268.338 0.337 0 40 CCAB NCCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 6624075 YEFJYOXLNDWNSM-NEPJUHHUSA-N 275.352 0.533 0 40 CCAB biogenic O=C(O)C1(O)CCN(c2ncnc3c2CCC3)CC1 71750853 HYYDIDQKBOPPSS-UHFFFAOYSA-N 263.297 0.381 0 40 CCAB Cc1cscc1C(=O)N1CCOC[C@@H]1C(=O)O 94246618 SNMRSXRGGHCJAW-SECBINFHSA-N 255.295 0.982 0 40 CCAB CCCn1cnnc1CNC(=O)C(=O)NCC(C)C 9689727 RUEZPBRSDUGXNW-UHFFFAOYSA-N 267.333 0.077 0 40 CCAB COCCN1CCN(CC2(O)CCCCC2)CC1 69814224 GUNDDDRNEIVMMP-UHFFFAOYSA-N 256.390 0.946 0 40 CCAB Cc1nnc2n1CCN(C[C@@H](O)COCc1ccco1)C2 72253943 GDXGSDLNHYZGCL-GFCCVEGCSA-N 292.339 0.573 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)NCc1ncnn1C 95962432 HCGNYIWDDCKGAX-VIFPVBQESA-N 263.301 0.839 0 40 CCAB CN(C)c1nccc(N2CCC3(CC2)CNC(=O)C3)n1 75065707 GICLRQIGJQXWHQ-UHFFFAOYSA-N 275.356 0.649 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc(Cl)ccn1 37982153 PGQBRSWSTLPRPK-MRVPVSSYSA-N 288.756 0.900 0 40 CCAB Cc1cc(=O)[nH]c(NC(=N)NCc2ccccn2)n1 20423481 STFPUTRQDLYAQW-UHFFFAOYSA-N 258.285 0.610 0 40 CCAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cn1 32816521 CRLCEVKSRZNFJW-GFCCVEGCSA-N 291.351 0.963 0 40 CCAB COCCNc1cc([C@@H]2CNCCO2)nc(C)n1 72386646 VUYUCMTXHXMJLG-NSHDSACASA-N 252.318 0.504 0 40 CCAB COC(=O)c1cn[nH]c1NC(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C 71282008 RCXCXGBANDXQCK-BQBZGAKWSA-N 281.268 0.492 0 40 CCAB CN(C)CCNC(=O)c1ccc(N(C)C)c(N)c1 40292346 IFUFULDIHCYUDG-UHFFFAOYSA-N 250.346 0.626 0 40 CCAB COC(=O)[C@@H](CC(=O)N(C)OC)NC(=O)OC(C)(C)C 83291144 AUALXFGFFFFEIJ-MRVPVSSYSA-N 290.316 0.463 0 40 CCAB NC[C@@H]1CCCCN1C(=O)c1n[nH]c(=O)c2ccccc12 237848273 WQPMUJWTVULPTP-JTQLQIEISA-N 286.335 0.877 0 40 CCAB O=C(NC[C@@H](O)c1cccc(F)c1)[C@@H]1CCCN1 95097968 BRRINPPWOFRMII-NWDGAFQWSA-N 252.289 0.727 0 40 CCAB O=C1C[C@H]2[C@H](CCN2C(=O)c2ccnnc2)N1CC1CC1 96245879 DBCYTWLOZRXQPZ-STQMWFEESA-N 286.335 0.702 0 40 CCAB CNC(=O)[C@@H]1CCNC[C@@H]1NC(=O)OC(C)(C)C 96510351 IUPZKWSGXALYCA-BDAKNGLRSA-N 257.334 0.235 0 40 CCAB Cc1nc(CC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cs1 257344153 ZVZFHWSMQTWURU-AAEUAGOBSA-N 282.365 0.746 0 40 CCAB CNC(=O)c1cnn2c([C@H]3CCCCN3)ccnc12 257239267 HOPZNWUSYDFSRH-SNVBAGLBSA-N 259.313 0.904 0 40 CCAB O=C(O)[C@]12[C@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@H]3[C@@]1(Br)C41OCCO1 252470075 ZGOHSJGPNWPPHD-MQEXSWTGSA-N 299.120 0.699 0 40 CCAB CO[C@H]1CCC[C@H]1NC(=O)C1(S(C)(=O)=O)CCC1 252492749 MVBIOOZXAMHCSU-ZJUUUORDSA-N 275.370 0.637 0 40 CCAB CC(=O)N(C)CC(=O)Nc1cnc(-n2ccnc2C)nc1 85555568 SYHUCJLEWKOOTD-UHFFFAOYSA-N 288.311 0.388 0 40 CCAB CC(=O)N1CC2(C1)OCC[C@H]2CCNc1ncc(C)cn1 585103327 UQBMSOYBAFWJJP-CYBMUJFWSA-N 290.367 1.224 0 40 CCAB Cc1cccc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)n1 67814752 GRJUWLGKCLNDLO-NSHDSACASA-N 297.380 0.544 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1CCNC[C@H]1C 94345735 RENWBYSPMWFVFE-LDYMZIIASA-N 286.401 0.313 0 40 CCAB CN(Cc1ccco1)C(=O)[C@@H](N)CCS(C)(=O)=O 35702090 DVRTXYOECSZCIB-JTQLQIEISA-N 274.342 0.000 0 40 CCAB O=S1(=O)C[C@H]2N[C@@H](C(Cl)(Cl)Cl)N[C@H]2C1 19331005 FFZJHLUDZSHHEC-ZXFHETKHSA-N 279.576 0.041 0 40 CCAB CN(C)C(=O)[C@H]1CNC[C@@]12Cc1ccccc1C(=O)N2 19581196 VPEOYZWGNRGOJL-DOMZBBRYSA-N 273.336 0.019 0 40 CCAB CCOCC(=O)N1CC[C@@H](Oc2ccc(OC)nn2)C1 225434393 DTERAOLSVZOXSP-SNVBAGLBSA-N 281.312 0.501 0 40 CCAB O=C(NCCn1nc2c(cc1=O)CCCC2)C1CC1 575608114 LVAAGQDPXHDLDQ-UHFFFAOYSA-N 261.325 0.648 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)O[C@H]2CCOC2=O)cc1 3349571 KHXZMYLUPHPCBG-JTQLQIEISA-N 284.289 0.562 0 40 CCAB COc1ccccc1CNC(=O)CSc1n[nH]c(N)n1 6378625 GUHLIALBHMPWFX-UHFFFAOYSA-N 293.352 0.804 0 40 CCAB Cc1n[nH]c(C)c1C(=O)NCc1nnc2c(O)nccn12 238930531 VAOGLPZBCIOPTL-UHFFFAOYSA-N 287.283 0.100 0 40 CCAB O=C1CC[C@H]2C(=O)N(CC(=O)N3CCCCC3)C(=O)[C@@H]2C1 2262505 YQAWLSICKQKWLR-VXGBXAGGSA-N 292.335 0.353 0 40 CCAB NC(=O)c1cc(I)ccc1N 3623853 ZUFQMRDGVYDVAF-UHFFFAOYSA-N 262.050 0.972 0 40 CCAB Cc1n[nH]c(SCC(=O)Nc2nccs2)nc1=O 5126325 LFAPHVROMSKBIF-UHFFFAOYSA-N 283.338 0.661 0 40 CCAB NC(=O)CNC(=O)CSc1nc2ccccc2s1 162601 CUSOKYUZJPDKIX-UHFFFAOYSA-N 281.362 0.990 0 40 CCAB CN(C)CCNC(=O)c1c(O)[nH]c2ccccc2c1=O 19228985 WYIVBUHVZLWSHX-UHFFFAOYSA-N 275.308 0.525 0 40 CCAB biogenic C[C@@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)O 796508 ULDXJXWXLCPYOY-XCBNKYQSSA-N 251.238 0.416 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@H]1N(C)C 78895084 METNMEBSJJKENI-IJLUTSLNSA-N 267.373 0.263 0 40 CCAB COC(=O)C1=[N+]([O-])O[C@@H](C(=O)OC)[C@@H]1c1ccc(F)cc1 1590408 VUITYFPNLLNYLX-MWLCHTKSSA-N 297.238 0.520 0 40 CCAB CC(C)CO[C@@H](C)C(=O)N[C@@H]1CCCCNC1=O 42480539 VXVOWUFQAYGASC-WDEREUQCSA-N 256.346 0.832 0 40 CCAB Cn1c(=O)c2ccccc2n2c(CCC(=O)O)nnc12 6785022 WMWQOJYACNYUHI-UHFFFAOYSA-N 272.264 0.598 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2[C@H]1C[C@@H]2CC[C@H]1C2 9577388 KJDKRDSDHXICOQ-ORMBPQIASA-N 286.422 0.531 0 40 CCAB O=C(NCc1nncn1-c1ccccc1)c1ccc[nH]c1=O 36395167 YJWUGGSRMVNMEW-UHFFFAOYSA-N 295.302 0.886 0 40 CCAB CCCn1c(S[C@H]2C[C@H](C)OC2=O)n[nH]c1=O 12774591 SSBZGGCDZOMQNH-BQBZGAKWSA-N 257.315 0.778 0 40 CCAB COC(=O)c1cccc(OC[C@@H](O)CNC[C@@H](C)O)c1 3348261 NWQQZKQLDFNCJV-PWSUYJOCSA-N 283.324 0.183 0 40 CCAB C[C@@H](CCc1ccccc1)NC(=O)Cn1cnnn1 45671225 LTTRPFDFYFYFPK-NSHDSACASA-N 259.313 0.811 0 40 CCAB Cc1cccc(C)c1NC1=CC(=O)N(CCO)C1=O 21945299 BUGJLFPLRIFGLZ-UHFFFAOYSA-N 260.293 0.960 0 40 CCAB CN(CCS(=O)(=O)CCC(N)=O)c1ccc(F)cc1 48581251 AVNXYHLPRGYBID-UHFFFAOYSA-N 288.344 0.552 0 40 CCAB Nn1c(SCC(=O)O)nnc1-c1n[nH]c2c1CCC2 9110743 JTWQUPUVASOTIZ-UHFFFAOYSA-N 280.313 0.047 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)NCc1ccco1 6527395 BIFYVFBUGLDZHR-UHFFFAOYSA-N 255.299 0.800 0 40 CCAB Cc1nnc(SCC(=O)Nc2nccs2)n1N 5605609 JFVJRQKJBVGOAE-UHFFFAOYSA-N 270.343 0.488 0 40 CCAB Cc1cc(OCCN(C)C)nc(N2CCOCC2)n1 4981185 BJZOIOWLHGQBOC-UHFFFAOYSA-N 266.345 0.562 0 40 CCAB CC(C)(C)c1nccc(N2CC[C@H](S(N)(=O)=O)C2)n1 96453680 VJDYNKQUZSJVCO-VIFPVBQESA-N 284.385 0.641 0 40 CCAB CCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1 68577210 PVANESFRXWNOCO-UHFFFAOYSA-N 272.268 0.726 0 40 CCAB in-vitro CCOCC1CCN(CC(=O)NC(=O)NC)CC1 71904354 HNCZCXOASWOFBU-UHFFFAOYSA-N 257.334 0.191 0 40 CCAB CC(C)COC(=O)C[C@@H]1C(=O)NCCN1C(=O)C1CC1 8844654 ZBLKDLJWVVVQPF-LLVKDONJSA-N 282.340 0.313 0 40 CCAB O=C(COCC1CC1)N1CCN([C@H]2CCC[C@@H]2O)CC1 72269408 DCKDNIOLDRPWGG-KBPBESRZSA-N 282.384 0.471 0 40 CCAB COCCCn1ccc(NC(=O)N2CC(N(C)C)C2)n1 97113301 RPZVADYZVQKUDE-UHFFFAOYSA-N 281.360 0.697 0 40 CCAB Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1=O 74706457 FZGSXFAFSIWHGK-UHFFFAOYSA-N 298.346 0.743 0 40 CCAB CCNC(=O)CCN1CCC([C@@H](O)c2nccn2C)CC1 89925146 FRWLPMJPDRCGRR-CQSZACIVSA-N 294.399 0.692 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)c1cc2c([nH]c1=O)CCC2 89904433 RFEKHVZPRZEYQN-SNVBAGLBSA-N 286.335 0.879 0 40 CCAB CCN(Cc1cccc2c1OCO2)C(=O)[C@@H]1CNC(=O)N1 89969272 RSQXBZRUEJYNKN-JTQLQIEISA-N 291.307 0.445 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)NCCCN1CCCC1=O 89938139 BMAQEKRTEQKVHW-LBPRGKRZSA-N 282.388 0.344 0 40 CCAB Cc1cc(C)n(CCN2CCO[C@@H](c3nc(C)n[nH]3)C2)n1 76048796 QXBLOFLKNIZNHX-CYBMUJFWSA-N 290.371 1.000 0 40 CCAB COc1ccc(CN2C(=O)N[C@]3(CCNC3)C2=O)cc1 135353660 UKTCLTZFUTUNLJ-AWEZNQCLSA-N 275.308 0.479 0 40 CCAB Cc1cc(C)n(CCNC(=O)CCCC(=O)O)n1 35670874 WHJRUBBFXLDSDJ-UHFFFAOYSA-N 253.302 0.871 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(CN)CO 218440186 MFPVUQGGZJWBJX-QJPTWQEYSA-N 273.329 0.274 0 40 CCAB CC(=O)c1cn(CC(=O)N2CCNC(=O)C2)c2ccccc12 32097122 CXNOEIRMJYZORG-UHFFFAOYSA-N 299.330 0.802 0 40 CCAB CCOC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 217366689 LFHITZOMKXJXIC-MNOVXSKESA-N 291.369 0.811 0 40 CCAB CCn1nccc1CN1CCC[C@@H](O)[C@H]1C(=O)OC 225483450 FUEHRJHKAIPELT-NEPJUHHUSA-N 267.329 0.401 0 40 CCAB Cc1noc(CCCC(=O)N2CCC[C@H](C(N)=O)C2)n1 46739178 NEFMYTZKAGJVAW-JTQLQIEISA-N 280.328 0.425 0 40 CCAB O=S1(=O)N=C(Cl)Nc2ccc(-n3ccnn3)cc21 95096735 KUSVRXANUGQPIY-UHFFFAOYSA-N 283.700 0.976 0 40 CCAB Cc1cc(C(=O)N2CC[C@@H]3CN(C)CCO[C@@H]3C2)no1 96082333 CNMFVHHJIUFZNH-DGCLKSJQSA-N 279.340 0.776 0 40 CCAB COC[C@H]1CN(C(=O)c2ncccn2)Cc2cncn2C1 96206636 BFKMWQVMZVHPFP-NSHDSACASA-N 287.323 0.592 0 40 CCAB CNC(=O)CN1CCc2c(CN(C)C(C)C)n[nH]c2C1 96255844 QFDPRWAHMDFQSR-UHFFFAOYSA-N 279.388 0.354 0 40 CCAB CN1CC[C@]2(CCCN(C[C@@H]3CCOC3)C2)C1=O 96223800 OZNKCNZQCMYUPM-JSGCOSHPSA-N 252.358 0.967 0 40 CCAB Cn1c2c(ccc1=O)C[C@@H](NC(=O)N1CCOCC1)CC2 96067591 RGLUBDWYJIFJHY-LBPRGKRZSA-N 291.351 0.284 0 40 CCAB CCc1cc(=O)n(C)c(N2CC[C@@H](C(=O)O)C2)n1 96516765 BEKVHKFROQWEKO-MRVPVSSYSA-N 251.286 0.254 0 40 CCAB CNc1cc(C)nc([C@H]2COCCN2CCO)n1 257238467 HLCNYBCLUCMOCO-SNVBAGLBSA-N 252.318 0.192 0 40 CCAB NC(=O)[C@]1(c2cnccn2)CCCN1Cc1ccncc1 257261667 LIIUKYPECDBNEY-OAHLLOKOSA-N 283.335 0.848 0 40 CCAB CCS(=O)(=O)CCNC(=O)N1C[C@@H](C)O[C@H](C)C1 69693511 ODDOSLGEAHCWNG-NXEZZACHSA-N 278.374 0.240 0 40 CCAB CS(=O)(=O)NCC[C@H]1CCCN1C(=O)c1cccnc1 257212296 CCSHAQDOGPQSIT-GFCCVEGCSA-N 297.380 0.626 0 40 CCAB O=C1CCCCCC(=O)C[C@H]2NC(=O)O[C@@H]2COC(=O)C1 299754514 BLHVVGDNABKPHA-VXGBXAGGSA-N 297.307 0.889 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)/C=C/c2cnn(C)c2)[C@H]1O 585290333 QIADLPDXOYOJHQ-BDVCADBYSA-N 279.340 0.430 0 40 CCAB CNC(=O)CNC(=O)c1cc(=O)[nH]c2ccccc12 16045494 TXYFFCDGOSTLOH-UHFFFAOYSA-N 259.265 0.004 0 40 CCAB Cc1ccc(C(=O)NCCCS(C)(=O)=O)c(O)c1 44362774 GQVQVNUNHSPKGG-UHFFFAOYSA-N 271.338 0.865 0 40 CCAB CC(=O)N1CCCN(C(=O)CCCc2nc(C)no2)CC1 46755056 NKNALDCGYIBMFZ-UHFFFAOYSA-N 294.355 0.782 0 40 CCAB NS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1 40218460 SANIIQZGWUXRJE-SECBINFHSA-N 258.299 0.173 0 40 CCAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H](O)CN1 40852563 DMNKNYOHMMJVFR-FZMZJTMJSA-N 273.336 0.549 0 40 CCAB COCc1nc2n(n1)CCC[C@@H]2N[C@@H]1C[C@@H](C)N(C)C1 108116463 LNQJVUPBNCJHBC-UTUOFQBUSA-N 279.388 0.942 0 40 CCAB CCOC(=O)C1(N(C)C(=O)Cn2cnnn2)CCCCC1 157830363 YAOKHHRHLXWKOX-UHFFFAOYSA-N 295.343 0.398 0 40 CCAB CN(C)[C@H](CNS(=O)(=O)N(C)C)c1ccco1 36078809 BUJSCAXIYKJOSQ-SECBINFHSA-N 261.347 0.278 0 40 CCAB CO[C@]1(CCC(N)=O)CCCN(C(=O)c2cc[nH]n2)C1 2037937584 CYJNUHHECAQFLV-ZDUSSCGKSA-N 280.328 0.296 0 40 CCAB COC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(O)(C(F)(F)F)CC1 89951241 RYDOIJWWYKKRPE-HTQZYQBOSA-N 295.257 0.711 0 40 CCAB O=C(CC1CC1)N[C@@H]1CCc2onc(CO)c2C1 2055731625 OVVHCWDHIBZDKC-SECBINFHSA-N 250.298 0.941 0 40 CCAB O=c1ccncn1CC1CCN([C@@H]2CC[C@@H]2O)CC1 585636863 OEZMFHZWRQYYOP-OLZOCXBDSA-N 263.341 0.479 0 40 CCAB O=C(NN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccco1 100226123 IPDBCWFPCXDSRP-RKDXNWHRSA-N 260.249 0.876 0 40 CCAB Cn1ccs/c1=N\C(=O)c1ccc(-n2cnnn2)cc1 30990853 XNXVILBLJOWMFH-OWBHPGMISA-N 286.320 0.803 0 40 CCAB CS(=O)(=O)c1cccc(OCC(=O)N2CCNC2=O)c1 40543408 ARIPMCLGMQUQQH-UHFFFAOYSA-N 298.320 0.021 0 40 CCAB C[C@H](C(=O)NC1CCCCCC1)N1CCN(CCO)CC1 52636051 XZHUHERUAPLSTK-CQSZACIVSA-N 297.443 0.824 0 40 CCAB C[C@@H]1C[C@H](N2CCC[C@H](Cn3cncn3)C2)C(=O)O1 69628195 NDBDPBMMWXOJLU-WOPDTQHZSA-N 264.329 0.694 0 40 CCAB CSCC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O 1572942 HGCNKOLVKRAVHD-VXGBXAGGSA-N 296.392 0.879 0 40 CCAB endogenous,in-man C[C@H](Cn1cccn1)NC(=O)[C@H]1CCCN(C(N)=O)C1 42501103 IMWBCQFSJYIPBO-MNOVXSKESA-N 279.344 0.179 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N[C@@H](C)CN1CCN(C)CC1 106816947 GFXDGBQNQZBXLJ-NSHDSACASA-N 293.415 0.403 0 40 CCAB CCN(CC)S(=O)(=O)N[C@@H]1CCCc2c1cnn2C 26851728 CGBBTWJBDRWEBD-LLVKDONJSA-N 286.401 0.974 0 40 CCAB Cc1nnc(NC(=O)NC[C@H]2CN3CCC[C@@H]3CO2)s1 58195735 DIGSFBBZWDVKBF-ZJUUUORDSA-N 297.384 0.831 0 40 CCAB O=C(NCCNc1ncccn1)N1CCSCC1 44971435 OXQBGEYTGPSMGT-UHFFFAOYSA-N 267.358 0.647 0 40 CCAB Cn1cc(S(=O)(=O)Nc2ccccc2)cc1C(N)=O 12759541 DSUAOTKDMKUCLW-UHFFFAOYSA-N 279.321 0.925 0 40 CCAB in-vitro O=C(Nc1cccc(O)c1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100352321 CFHYIRNNPSJJFF-YFKTTZPYSA-N 275.260 0.985 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29206976 ARZQCDWSVJQNEK-OPRDCNLKSA-N 260.359 0.183 0 40 CCAB O=C1C=C(Nc2ccccc2F)C(=O)N1CCO 11613094 WMTCPDSVLBRJKO-UHFFFAOYSA-N 250.229 0.483 0 40 CCAB C[C@@H](C1CC1)N(CC(=O)N1CCNC(=O)C1)C1CC1 29725405 OZIALDFUGFSXRF-JTQLQIEISA-N 265.357 0.208 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@@H](C)CN1CCOCC1 46885518 IAZYYVFDUNAEPC-JTQLQIEISA-N 281.356 0.671 0 40 CCAB C[C@H](c1ccsc1)N1CCN(CC(N)=O)CC1 97142286 GUTBMUHZOQWLGG-SNVBAGLBSA-N 253.371 0.912 0 40 CCAB Cc1ccccc1CN1CCN(C(=O)[C@H](C)N)CC1 19687632 TVUMOJUVMQPOMS-ZDUSSCGKSA-N 261.369 0.986 0 40 CCAB CC(=O)N1CCN(C(=O)N[C@H](C)Cn2cccn2)CC1 65614780 DCTAUUFVFZLSIV-LLVKDONJSA-N 279.344 0.145 0 40 CCAB CN1CCN(c2ncccc2CNC(=O)NC2CC2)CC1 66888413 VSVUOFORJLCYNH-UHFFFAOYSA-N 289.383 0.795 0 40 CCAB COc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9304068 CYQHNMSONYBWOM-MNOVXSKESA-N 298.389 0.555 0 40 CCAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](O)C(=O)O)c(C)c1 90262654 UQWYNJIGTOFSCH-SNVBAGLBSA-N 287.337 0.336 0 40 CCAB CNC(=O)NC(=O)CNc1ccccc1C(=O)OC 9469098 LHAUFPYTCALWCJ-UHFFFAOYSA-N 265.269 0.341 0 40 CCAB CC(C)(C)CC(=O)NCC(C)(C)NS(C)(=O)=O 68190584 JKSDJLFUNZYGGV-UHFFFAOYSA-N 264.391 0.867 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)Cc1ccc(NC(C)=O)cc1 7648858 KUKWVHMADIHDIC-JTQLQIEISA-N 291.351 0.828 0 40 CCAB NC(=O)c1ccc(NC(=O)CN2CCSC2=O)cc1 7948909 AKCUCRCHJADWNG-UHFFFAOYSA-N 279.321 0.893 0 40 CCAB COc1ccc(F)cc1Cn1nc(C(N)=O)ccc1=O 69519935 QQYYSTPURPXWQZ-UHFFFAOYSA-N 277.255 0.538 0 40 CCAB NS(=O)(=O)CCCN1CCCC[C@@H]1Cn1cccn1 71875332 NOAFJLNPULDNOL-GFCCVEGCSA-N 286.401 0.416 0 40 CCAB Cc1cnn(CCNCC(=O)N2CCO[C@H](C)C2)c1 71872095 PKBYYAALDHTPGB-GFCCVEGCSA-N 266.345 0.028 0 40 CCAB COCCn1c(O)nc2sc(C(=O)O)c(C)c2c1=O 8770194 MZJVVHIEJWAWNG-UHFFFAOYSA-N 284.293 0.817 0 40 CCAB CNC(=O)Cn1cc(N[C@@H]2CS[C@@H](C)C2)cn1 94472933 QKICFQYVCKXSQJ-IUCAKERBSA-N 254.359 0.935 0 40 CCAB CNC(=O)N1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1 98019325 PFXJTWJOKKXOPT-KBPBESRZSA-N 275.352 0.911 0 40 CCAB Cc1n[nH]c2ncc(NS(=O)(=O)c3cnc[nH]3)cc12 89267563 PTCSHSVZFYJKSF-UHFFFAOYSA-N 278.297 0.790 0 40 CCAB COC(=O)c1ccc(OCC(=O)NC(N)=O)c(OC)c1 27315267 WCIJBWRSUUWMBT-UHFFFAOYSA-N 282.252 0.056 0 40 CCAB Cc1cc(=O)n(CC(=O)NCc2cccs2)cn1 36703705 WWZWATIXOHEEDD-UHFFFAOYSA-N 263.322 0.930 0 40 CCAB Nc1nccc([C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1 72367546 IGBSGJRHKWFOAX-SNVBAGLBSA-N 294.340 0.308 0 40 CCAB Cc1cc(C)n([C@H](C)C(=O)N2CCNC(=O)C2(C)C)n1 78911040 ZAVLYMGXMFVBRG-LLVKDONJSA-N 278.356 0.798 0 40 CCAB COC(=O)c1ccc(Sc2nnc(C)n2N)c(N)c1 70462374 VDCUKKRAWHBGOH-UHFFFAOYSA-N 279.325 0.820 0 40 CCAB NS(=O)(=O)CCCNC(=O)C[C@@H]1CCc2ccccc21 79361635 OPWUHSGHCUMIQK-LBPRGKRZSA-N 296.392 0.901 0 40 CCAB O=C1N[C@@]2(CCSC2)c2nnnn2-c2ccccc21 35606499 RWRSWLCHYUNHDZ-GFCCVEGCSA-N 273.321 0.738 0 40 CCAB COCCNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2 78403774 SQAHOECERKFNJU-VIFPVBQESA-N 270.354 0.968 0 40 CCAB CC(C)(C)OC(=O)N1CCCC[C@@H]1CNC(=O)CN 79390791 KOQPUAVELYEIHW-SNVBAGLBSA-N 271.361 0.851 0 40 CCAB O=C(N[C@H]1CC(=O)N(C2CC2)C1)N1CCN(C2CC2)CC1 79057062 GBVFVRRFEFKMDT-NSHDSACASA-N 292.383 0.239 0 40 CCAB CC1(C)[C@]2(C(=O)N3CCNCC3)CC[C@@]1(C)[C@@H](O)C2 85385608 BHCFREMODYCRNQ-TUKIKUTGSA-N 266.385 0.996 0 40 CCAB C[C@]1(NC(=O)OCCCCCCO)CCS(=O)(=O)C1 40167905 RANBTBHHAMJSOU-LBPRGKRZSA-N 293.385 0.843 0 40 CCAB COC(=O)CNc1cc2c(c(=O)o1)C(=O)OC(C)(C)O2 95951414 NHEBUZKZJCTHKB-UHFFFAOYSA-N 283.236 0.510 0 40 CCAB biogenic CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(c1ncccn1)C2 96064825 LVLIWCCKYNQUOS-BXUZGUMPSA-N 276.340 0.550 0 40 CCAB CNS(=O)(=O)C[C@H]1CCCN1c1nc(C)cc(C)n1 96455853 KWHIKSVCLHBRIQ-LLVKDONJSA-N 284.385 0.611 0 40 CCAB Cn1nccc1CN[C@H](CO)C[C@@H](O)C(C)(C)C 330032194 JJKRRCREVFBYDL-CMPLNLGQSA-N 255.362 0.668 0 40 CCAB CCN1C[C@@H]2[C@@H](OC)CCN(C(=O)c3ncccn3)[C@@H]2C1 96209654 GLFOGCAKHXTPFW-XQQFMLRXSA-N 290.367 0.658 0 40 CCAB COc1ccccc1CN1CCN(C(C)=O)C[C@H]1C(N)=O 257284875 PERRSLDEMYZSBD-ZDUSSCGKSA-N 291.351 0.213 0 40 CCAB CNC(=O)[C@H]1CN(Cc2cccc(F)c2)CCN1C(C)=O 257320037 VVBKERVVAWHTHX-CQSZACIVSA-N 293.342 0.604 0 40 CCAB O=C(c1ccccn1)N1CCC(N2C(=O)CNC2=O)CC1 253401783 NMMWWKXHWPZVRJ-UHFFFAOYSA-N 288.307 0.238 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H]2Cn2cccn2)n1 257324403 WONWQCAUAMBQKW-NSHDSACASA-N 259.313 0.921 0 40 CCAB Cc1cc(NC(=S)N[C@H]2C=CS(=O)(=O)C2)no1 575425870 ZGWRCXWZNVBJHY-ZETCQYMHSA-N 273.339 0.580 0 40 CCAB COC[C@]1(CC(=O)N(C)C)CN(Cc2ncc[nH]2)CCO1 585277342 UXZKOUFKHIXDHZ-AWEZNQCLSA-N 296.371 0.105 0 40 CCAB C[C@H](c1ccco1)N(C)CC(=O)N1CCC(C(N)=O)CC1 69067765 GTINSSLTJHHVLR-LLVKDONJSA-N 293.367 0.996 0 40 CCAB CS(=O)(=O)NCCCNC(=O)Nc1cccc(F)c1 43155297 LJVTYTTXSPMTAA-UHFFFAOYSA-N 289.332 0.887 0 40 CCAB O=C([C@@H]1C[C@H](O)CN1)N1CCN(c2ccccc2F)CC1 37746703 QUQRGGZLCSXUPP-AAEUAGOBSA-N 293.342 0.197 0 40 CCAB O=C(O)C1CCN(c2nnnn2-c2ccccc2)CC1 19259335 LCYXMNVKTRRAIM-UHFFFAOYSA-N 273.296 0.963 0 40 CCAB CCOC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12 96029161 BMFXXIXASGEOOS-HZGVNTEJSA-N 286.309 0.375 0 40 CCAB in-vitro Cc1ccc(O)c(C(=O)NCc2nnnn2C2CC2)c1 75201415 VSFIAOOHOQLUCY-UHFFFAOYSA-N 273.296 0.952 0 40 CCAB Cc1nc(CN2CC[C@H]3OCC(=O)N(C)[C@H]3C2)cs1 1615527844 JJVASEWYCFKDTF-NWDGAFQWSA-N 281.381 0.883 0 40 CCAB CC(C)C[C@H](NC(=O)NC[C@H]1CCCO1)C(=O)O 5164797 VBQDUNIKGJHQRA-ZJUUUORDSA-N 258.318 0.964 0 40 CCAB O=C(Nc1cccc(Cl)c1)N[C@H](CO)C(=O)O 5749844 JPCQTOFJDGKVPX-MRVPVSSYSA-N 258.661 0.907 0 40 CCAB COc1cc2oc(=O)ccc2cc1[C@@H](O)[C@H](O)C(C)(C)O 14589861 PCSZTTAMZGNQNB-KGLIPLIRSA-N 294.303 0.967 0 40 CCAB biogenic,in-vitro C[C@H]1CN(C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)C[C@@H](C)O1 17008947 QGEBSPUADLHOLP-IWTNGPMKSA-N 283.324 0.500 0 40 CCAB OCCC[C@H](O)CCC(O)CC[C@H](O)CCCO 17993221 AUJRATLNOKRMKI-FUNVUKJBSA-N 264.362 0.175 0 40 CCAB C[C@H](Sc1nc(N)cc(N)n1)C(=O)NC[C@@H]1CCCO1 18541026 KSFVOFUKOGMVJQ-YUMQZZPRSA-N 297.384 0.417 0 40 CCAB Cc1c(CN2CCO[C@](C)(C(=O)N(C)C)C2)cnn1C 19746843 XWCCGBWGRULKOL-AWEZNQCLSA-N 280.372 0.408 0 40 CCAB O=c1/c(=C\c2cccc(F)c2)sc2n1CCCN=2 8378206 RCEQOZGTKBFKTE-DHZHZOJOSA-N 262.309 0.901 0 40 CCAB O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4 1574727 XGVJWXAYKUHDOO-IPOQPSJVSA-N 287.315 0.749 0 40 CCAB biogenic O=C(c1ccncc1F)N1CC[C@H](N2CCOC2=O)C1 618256407 HFTKHXPCKUYSPM-VIFPVBQESA-N 279.271 0.887 0 40 CCAB Cc1nccc(O[C@H]2CCN(C(=O)N3CCOCC3)C2)n1 575613748 SWFTYJUKXPXPIA-LBPRGKRZSA-N 292.339 0.690 0 40 CCAB CCc1cccc(C)c1NC(=O)CN1CCNC(=O)C1 3540228 JYTDDJZQKZMWLO-UHFFFAOYSA-N 275.352 0.928 0 40 CCAB C[C@@H]1C[C@@H]2CCN(C(=O)c3ncn(C)n3)C[C@H]2O1 1565549130 QMUGSKKDTKOZEI-KXUCPTDWSA-N 250.302 0.455 0 40 CCAB Cn1c(=O)c2c(nc3oc(-c4ccco4)cn32)n(C)c1=O 12427935 NGMQRJLMMSSGGD-UHFFFAOYSA-N 286.247 0.738 0 40 CCAB CN(C)C(=O)[C@@]1(F)CCN(c2ncnc3c2CCC3)C1 585383299 ARIAZUFLNRZSAQ-CQSZACIVSA-N 278.331 0.972 0 40 CCAB Cc1cc(C)c(CNC(=O)c2ccc[nH]c2=O)c(=O)[nH]1 10459897 DUXAZLPCNKEBHT-UHFFFAOYSA-N 273.292 0.610 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)c1ccc(=O)[nH]c1 40108961 KCKJPOLCNBGLBU-UHFFFAOYSA-N 296.290 0.281 0 40 CCAB CC(NCCCN1CCCCC1)=C1C(=O)NC(=O)NC1=O 20290806 XDDXOQVDAQECCF-UHFFFAOYSA-N 294.355 0.092 0 40 CCAB CNS(=O)(=O)c1ccc(N2CCNCC2)cc1 20397943 PVSHWHPCBYJIBV-UHFFFAOYSA-N 255.343 0.004 0 40 CCAB COCCNC(=O)c1csc(-c2ncccn2)n1 40554195 GPWXAEJBBNPUQT-UHFFFAOYSA-N 264.310 0.976 0 40 CCAB COCCCN1CCn2c(nc3cc(C(N)=O)ccc32)C1 20744649 VBCBCVRIVGRVIY-UHFFFAOYSA-N 288.351 0.987 0 40 CCAB CN(CCOc1ccccc1)C(=O)C[C@H]1NC(=O)NC1=O 97597373 SQJXYYYFGCZAFQ-LLVKDONJSA-N 291.307 0.122 0 40 CCAB O=C(NC1(C(=O)O)CCCCCC1)[C@H]1COCCO1 37457177 REOMHELPDBZOGU-SNVBAGLBSA-N 271.313 0.696 0 40 CCAB CCOC(=O)c1cnc(SCC(=O)OC)nc1N 534889 BXTBWIRROFBJAS-UHFFFAOYSA-N 271.298 0.501 0 40 CCAB CC1(C)NC(=O)N(C[C@@H](O)COCc2cccs2)C1=O 24087789 CHTMZJZLSNINNY-SECBINFHSA-N 298.364 0.956 0 40 CCAB C[C@H]1CN([C@H](C)CNS(C)(=O)=O)C[C@@H](C)O1 106054290 QDMYPRKRRPHHSX-BBBLOLIVSA-N 250.364 0.033 0 40 CCAB Cc1ccc(N)c(S(=O)(=O)N2CCOCC2)c1 12504811 OHLCPGQCQHTQKX-UHFFFAOYSA-N 256.327 0.598 0 40 CCAB Nc1c(C(=O)NCC(=O)O)cnn1-c1ccccc1 12505206 GLZSYDGSFZEZPQ-UHFFFAOYSA-N 260.253 0.269 0 40 CCAB CCn1nnnc1SCSc1nnnn1CC 1425320 OMONDGFSMPJATR-UHFFFAOYSA-N 272.363 0.541 0 40 CCAB CC(C)[C@@H](C(=O)N[C@H](C)CN1CCN(C)CC1)N(C)C 106921928 SXLIRPWSEWWDHU-KGLIPLIRSA-N 284.448 0.325 0 40 CCAB CC(C)C(=O)NCCN(C)C(=O)C(C)(C)S(C)(=O)=O 95453648 OMGVLOBEGICACN-UHFFFAOYSA-N 292.401 0.040 0 40 CCAB CNCCCNCc1ccc(OCC(N)=O)c(OC)c1 57263119 CRIMPWJJHIYALJ-UHFFFAOYSA-N 281.356 0.258 0 40 CCAB C[C@H]1CO[C@H](C)CN1C(=O)CNC(=O)c1ccoc1 57304708 AUFPRBJXIWXTND-VHSXEESVSA-N 266.297 0.645 0 40 CCAB O=C(O)[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1 62119744 BSVSASRTHWELAA-NSHDSACASA-N 269.322 0.923 0 40 CCAB CCC(C)(C)NC(=O)Cn1c(-c2ncccn2)noc1=O 58295015 JJIMFRAJUYRDGL-UHFFFAOYSA-N 291.311 0.598 0 40 CCAB CN(CCc1cnccn1)C(=O)NC[C@@H]1CCCO1 95457410 RBBBBENLVKBGQY-LBPRGKRZSA-N 264.329 0.840 0 40 CCAB CN(CCC(=O)NC(N)=O)Cc1ccc2c(c1)OCCO2 11231930 OEWSDJKFKPPDFA-UHFFFAOYSA-N 293.323 0.475 0 40 CCAB O=C1CN(NC(=O)CCn2ccc3ccccc32)C(=O)N1 29019649 RORYNJMDGLJHEY-UHFFFAOYSA-N 286.291 0.614 0 40 CCAB CCCNC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 3459866 JXVUCCJFXINRIB-HNNXBMFYSA-N 289.335 0.980 0 40 CCAB C[C@H]1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)O1 48425094 CSIUNOHROGTQBQ-QWRGUYRKSA-N 262.313 0.303 0 40 CCAB C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)CN(C)C1=O 12936736 PCBZYNJBXACUJB-SNVBAGLBSA-N 287.319 0.858 0 40 CCAB COC(=O)[C@@H](C)NC(=O)c1cnn(C)c1-n1cccc1 49496858 GAUIUNMJDPNDTP-SECBINFHSA-N 276.296 0.502 0 40 CCAB CC(=O)[C@H](C)NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 9203732 HWXRRSVDKBOYBJ-DTWKUNHWSA-N 288.303 0.765 0 40 CCAB CN(Cc1nnc2n1CCC2)C(=O)NC[C@@H]1CCCO1 65411453 AQDLESPBRXEDLK-JTQLQIEISA-N 279.344 0.545 0 40 CCAB CCCNC(=O)c1nn(CC)cc1NC(=O)CCC(=O)O 6399592 POHXQVKQKFNAIK-UHFFFAOYSA-N 296.327 0.846 0 40 CCAB Cn1nc(C(F)(F)F)c(CN)c1N1CCOCC1 4489573 SPIFXKQYAOABQZ-UHFFFAOYSA-N 264.251 0.734 0 40 CCAB CC[C@@](C)(CO)NC(=O)[C@@H](C)N1CCSCC1 97081753 WEBPRTOOHYMRAO-PWSUYJOCSA-N 260.403 0.701 0 40 CCAB CCSc1nnc(NC(=O)c2ccc(=O)n(C)n2)s1 7778312 ALJRHGTYOYUQQH-UHFFFAOYSA-N 297.365 0.996 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)C[C@H]2C=CCC2)CC1 71881859 XSBDSLZVZFNKQT-LSDHHAIUSA-N 296.411 0.884 0 40 CCAB C[C@H](NC(=O)c1ccccc1OC(F)F)C(N)=O 71813725 JCKRNLDSVSGWHV-LURJTMIESA-N 258.224 0.892 0 40 CCAB Cc1cc(N2CCN(C[C@@H](O)C(C)(C)C)CC2)nc(N)n1 70038364 HCUXLESADQBQQD-GFCCVEGCSA-N 293.415 0.896 0 40 CCAB Nc1nccnc1C(=O)Nc1nc(-c2ccoc2)n[nH]1 71888474 RWMLTACYYITIMJ-UHFFFAOYSA-N 271.240 0.689 0 40 CCAB C[C@@H]1CCC[C@@H](C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)C1 72295704 IDZAYEVXNKONDH-GPCCPHFNSA-N 279.340 0.623 0 40 CCAB Cn1nc2c(cc1=O)CN(CC(=O)Nc1cccnc1)CC2 72302344 OCIGTNUOQHUVON-UHFFFAOYSA-N 299.334 0.172 0 40 CCAB CN1CCC[C@@H]1C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 75603843 ZHPGYPKZLMATAX-KGLIPLIRSA-N 297.443 0.632 0 40 CCAB Nc1cc(-c2ccco2)nn(CC(=O)NC2CC2)c1=O 72398128 PPCJGUDANFEOKI-UHFFFAOYSA-N 274.280 0.364 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCO2 218136964 QFZIYKCGKKKGOG-GARJFASQSA-N 284.289 0.627 0 40 CCAB Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C1=O 32116905 GECUPEFDFNABPH-NFFDBFGFSA-N 285.299 0.800 0 40 CCAB O=C(NCC1CCOCC1)[C@H]1CCN(c2cccnn2)C1 72366502 SMQYZFWHVYIYNZ-ZDUSSCGKSA-N 290.367 0.846 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H](C)N[C@@H]1C 71255556 XVOQMOGMRVWPRN-FIRGSJFUSA-N 271.313 0.294 0 40 CCAB Cn1c(=O)n(CC(=O)NCc2ccco2)c2cccnc21 72373621 TVPVFAJDHOPBPR-UHFFFAOYSA-N 286.291 0.644 0 40 CCAB Cn1nc([C@H]2CCCN(CC(N)=O)C2)c2nccnc21 72363760 KOSFRPJCJMTZSC-VIFPVBQESA-N 274.328 0.028 0 40 CCAB CN(C[C@@H]1CCCN1C(=O)CN)C(=O)OC(C)(C)C 79409023 FKXKYJCFQQUGBI-JTQLQIEISA-N 271.361 0.803 0 40 CCAB O=C([C@H]1[C@@H]2C[C@H]1N(C(=O)c1ccco1)C2)N1CCOCC1 96252201 KIOGZMHGGSDUJA-WZRBSPASSA-N 290.319 0.599 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(N)cc1 96521947 KPASONHDCVQWDW-MNOVXSKESA-N 259.327 0.098 0 40 CCAB Cc1cnc(S(=O)(=O)CCNC(=O)C2CCCC2)nc1 91575373 YPLDMBKJECDQDU-UHFFFAOYSA-N 297.380 0.865 0 40 CCAB Cc1cnc(C(=O)N2CCO[C@@H](c3cnccn3)C2)cn1 257245043 INWULJRSPPAENY-CYBMUJFWSA-N 285.307 0.789 0 40 CCAB CO[C@H]1CN(Cc2nccn2C)C[C@@]12CCCO2 257310557 UFPQYXPQLNOBBK-AAEUAGOBSA-N 251.330 0.800 0 40 CCAB NC(=O)CN1CC[C@@H](c2ccnc(Nc3cncnc3)n2)C1 257220826 DMHYRDSOXORULJ-SNVBAGLBSA-N 299.338 0.285 0 40 CCAB CCOC[C@H](O)CN1CCCC[C@H]1CN1CCOCC1 245339305 RVQZKEZYTGZOSQ-LSDHHAIUSA-N 286.416 0.571 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)C3CC=CC3)CCO2)n1 76045363 YFLRAPLYNHWBJX-NSHDSACASA-N 262.313 0.979 0 40 CCAB CCc1[nH]ncc1C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1 76045443 KOQMCDJHGZKNLW-NSHDSACASA-N 290.327 0.612 0 40 CCAB O=C(O)c1nnn(-c2ccc(F)cc2)c1C(=O)O 57353657 JSBRFNDIYDNYBY-UHFFFAOYSA-N 251.173 0.803 0 40 CCAB CCOC(=O)[C@H](C)N1CCC(n2ccnn2)CC1 89978096 UBBVKQZUDUQJNY-JTQLQIEISA-N 252.318 0.867 0 40 CCAB Cc1nc2c(c(=O)[nH]1)CN(CC(=O)NC(C)(C)C)CC2 19576523 YKNJRKGEAYDKPH-UHFFFAOYSA-N 278.356 0.351 0 40 CCAB CCc1ncc(CN2CCO[C@](C)(C(=O)N(C)C)C2)cn1 19746895 SZOVHNRGDHZMMQ-HNNXBMFYSA-N 292.383 0.718 0 40 CCAB Cc1nnsc1C(=O)NCCn1ccn2nccc12 206741709 JRIGRSBUQUKNIJ-UHFFFAOYSA-N 276.325 0.726 0 40 CCAB Cn1ncc2c(NCCO)nc(N3CCCCC3)nc21 7449753 UEJKUYRLKBGMLV-UHFFFAOYSA-N 276.344 0.758 0 40 CCAB CSc1nccc(=NC2CN(c3cnccn3)C2)[nH]1 1889091571 LLUFAWARDCKWOL-UHFFFAOYSA-N 274.353 0.711 0 40 CCAB CC(C)OC(=O)c1ccc(N)cc1S(N)(=O)=O 3874074 RMKBZZLNLVFLRF-UHFFFAOYSA-N 258.299 0.481 0 40 CCAB O=C1CC[C@]2(CCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)N1 1565549571 ZUSYFOSPRBKQDI-MDHDOXDCSA-N 278.352 0.540 0 40 CCAB O=c1c2cnn(CCO)c2ncn1Cc1ccccc1 4940526 RFTXQXYFENMNLY-UHFFFAOYSA-N 270.292 0.634 0 40 CCAB CN(C)C(=O)c1ncn2c1CC[C@H](C(=O)NC1CCC1)C2 2055772021 RNGHHKQFWKSGDE-JTQLQIEISA-N 290.367 0.816 0 40 CCAB CSCC[C@@H](O)CNC(=O)C(=O)NCc1ccccc1 1775967572 WYUNFRMIEIAXLF-GFCCVEGCSA-N 296.392 0.533 0 40 CCAB C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 100160065 HNBWDTVDZIXTAL-BAGIKHCGSA-N 261.277 0.513 0 40 CCAB O=C(CCc1ccccc1)NC[C@@]1(OCCO)CCOC1 617717804 LWZRBWIFGJRYNG-INIZCTEOSA-N 293.363 0.903 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@H](O)c1ccoc1 75171796 XVAMPUOEBHJTHK-JTQLQIEISA-N 286.309 0.896 0 40 CCAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCOCC1 102636626 GYGQSMIXJUWWDS-GHMZBOCLSA-N 280.324 0.020 0 40 CCAB CC(C)[C@@H](Nc1c(N2CCCC2)c(=O)c1=O)C(=O)O 32917555 WAHOEQQPPYZXCU-MRVPVSSYSA-N 266.297 0.404 0 40 CCAB COn1c(-c2ccccc2)nc2c1CCc1c-2no[n+]1[O-] 492895 DTNCIGKVHJINLH-UHFFFAOYSA-N 284.275 0.996 0 40 CCAB OC[C@@H]1CCCN1c1cc(N2CCSCC2)ncn1 72276140 RAKAHRMWJCWJLF-NSHDSACASA-N 280.397 0.991 0 40 CCAB C[C@H](CC(=O)c1cccs1)NC(=O)Cn1cnnn1 95435138 MDIQDXFFUUCVCO-MRVPVSSYSA-N 279.325 0.512 0 40 CCAB O=CN[C@H](n1ccc(=O)[nH]c1=O)C(Cl)(Cl)Cl 3123939 NZBDCLPPRHKONK-RXMQYKEDSA-N 286.502 0.151 0 40 CCAB COC(=O)CNC(=O)[C@@H](N)CSC(=O)c1ccccc1 6482260 OHSGXPAYZXLYPP-JTQLQIEISA-N 296.348 0.177 0 40 CCAB O=c1[nH]c2ccccc2nc1C(=S)N1CCOCC1 8955477 LISJPRBMEPGQTH-UHFFFAOYSA-N 275.333 0.931 0 40 CCAB C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(CCO)CC1 43305499 WLSOEUMPDSSQGC-CQSZACIVSA-N 297.443 0.776 0 40 CCAB CCS(=O)(=O)c1nnnn1-c1ccccc1OC 1422099 FICGYARIPLAJEJ-UHFFFAOYSA-N 268.298 0.465 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)Cc1c(C)n[nH]c1C 35178925 JHBVWSFATQNKDR-NSHDSACASA-N 265.313 0.733 0 40 CCAB CC(C)NC(=O)Cn1nnn(-c2ccccc2Cl)c1=O 10198440 KVGYAWWNVVHICW-UHFFFAOYSA-N 295.730 0.607 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)[C@H]3CCOC3)C[C@@H]21 108525486 KNQPBHUZJLINCG-AVGNSLFASA-N 268.357 0.345 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)[C@@H](C)n1cncn1 45180044 BIKMOQOVCBNZLF-GHMZBOCLSA-N 251.334 0.440 0 40 CCAB O=C(O)Cc1c[nH]c(=O)n(-c2ccc(F)cc2)c1=O 20156428 AECKVFWPMUKBED-UHFFFAOYSA-N 264.212 0.292 0 40 CCAB COC(=O)c1ccccc1NC(=O)C(=O)NC(C)C 59765064 QNAHQFYZQFPDBI-UHFFFAOYSA-N 264.281 0.936 0 40 CCAB CC[C@@H](C)NC(=O)CN1CCC2(CC1)OCCO2 45749008 HTBSRMKBTJSYFF-LLVKDONJSA-N 256.346 0.740 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc(Cl)s1 11888695 YXYBBYUNQLAKFT-UHFFFAOYSA-N 255.704 0.764 0 40 CCAB in-vitro COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C 11959069 PNTFVRVSDUIVFM-STQMWFEESA-N 278.352 0.870 0 40 CCAB COc1ncccc1NC(=O)N[C@H]1CCS(=O)(=O)C1 48414281 RGVVPCPONXUCCC-QMMMGPOBSA-N 285.325 0.399 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccccc1F 12999814 FSAIPBDCENDXGN-UHFFFAOYSA-N 263.228 0.314 0 40 CCAB C[C@@H]1CN(CCNC(=O)Nc2cn[nH]c2)C[C@@H](C)O1 65417845 KIPFBXMPIDMGCE-NXEZZACHSA-N 267.333 0.640 0 40 CCAB Cc1ccccc1CC(=O)NCCN1CCN(C)CC1 65550550 HTIGZXRCUZQQPU-UHFFFAOYSA-N 275.396 0.901 0 40 CCAB OC[C@@H](O)CSc1nnc(NC[C@H]2CCCO2)s1 65608664 KHQJODDSLSQAGF-HTQZYQBOSA-N 291.398 0.574 0 40 CCAB COC[C@@H](O)CN1CCC[C@H](CNC(=O)C(C)(C)C)C1 71903252 FXUKGARABJSQOX-OLZOCXBDSA-N 286.416 0.868 0 40 CCAB CCN(CC)CC(=O)NCCS(=O)(=O)C(C)(C)C 71904050 IVYKRSOHCCUIPH-UHFFFAOYSA-N 278.418 0.658 0 40 CCAB CC[C@@H]1CN(CCn2cncn2)CCN1CCOC 69842246 AVRXCSAOFGBKDK-CYBMUJFWSA-N 267.377 0.321 0 40 CCAB CN(CC1CCCCC1)C(=O)CN1CCOC[C@H]1C(N)=O 92230935 FGQBIVKJBRPAKP-ZDUSSCGKSA-N 297.399 0.211 0 40 CCAB COCCNC(=O)CN[C@@H](C)[C@H](C)n1cccn1 72269723 QHTJZYCZMUYJFC-QWRGUYRKSA-N 254.334 0.185 0 40 CCAB Cc1ccc(C)c([C@H](O)CN2C[C@@H](C(N)=O)O[C@H](C)C2)c1 95414026 DTOMTTULZRAEOO-YUELXQCFSA-N 292.379 0.911 0 40 CCAB C[C@@H](CC(=O)O)NC(=O)Cn1nnc2ccccc21 95947082 BGEYKRBGQZGGCK-QMMMGPOBSA-N 262.269 0.411 0 40 CCAB CO[C@H](CNC(=O)[C@@H]1CNC(=O)N1)c1ccccc1 89407042 UAHWOUMRQOHUPE-WDEREUQCSA-N 263.297 0.172 0 40 CCAB O=CN1N=C(c2ccncc2)C[C@@]1(O)C(F)(F)F 408737622 FBLXIFXIOHZAOC-SECBINFHSA-N 259.187 0.899 0 40 CCAB O=C(CCn1ccc(=O)[nH]c1=O)N1CCc2ccccc21 28296045 KCKAMXHEPXAOMC-UHFFFAOYSA-N 285.303 0.516 0 40 CCAB COCCn1cnc2oc(C)c(C(=O)O)c2c1=O 31892740 WGBWQHYDVYJENO-UHFFFAOYSA-N 252.226 0.643 0 40 CCAB Cc1n[nH]c(N[C@H](CO)Cc2ccccc2)nc1=O 72260034 SZMABDWTPRKUQG-NSHDSACASA-N 260.297 0.489 0 40 CCAB CNc1cc(C)nc(C2CCN(CC(N)=O)CC2)n1 72363771 PRTXHIMTCALTBO-UHFFFAOYSA-N 263.345 0.491 0 40 CCAB CN1C[C@H](NC(=O)c2cc(-c3ccco3)n[nH]2)CC1=O 75158359 VYXWVKATBTXHIO-MRVPVSSYSA-N 274.280 0.630 0 40 CCAB CC(C)NC(=O)CNC(=O)c1ccc(C(=O)O)cc1 36782111 LFZXVLAVGOLHBT-UHFFFAOYSA-N 264.281 0.639 0 40 CCAB COc1ccc([C@@H]2N[C@@H](C(=O)O)C[C@H]3NC=N[C@@H]23)cc1 70503690 DDBKZVFOZINLEB-FVCCEPFGSA-N 275.308 0.552 0 40 CCAB COC[C@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccccc1 217980556 VRYPQHDHCQHBJK-CMPLNLGQSA-N 270.306 0.950 0 40 CCAB CCC(=O)N([C@H]1CCS(=O)(=O)C1)C(C)(C)CO 217347104 JOBMHRGOQYCQJI-VIFPVBQESA-N 263.359 0.183 0 40 CCAB CCc1ncc(NC(=O)N[C@@H]2CCc3ncnn3C2)cn1 133116874 IHRZJJNIMILBQN-SECBINFHSA-N 287.327 0.767 0 40 CCAB CC1(C)CC(=O)[C@H]2C(N3CCOCC3)=NN[C@H]2C1 228920233 CKBIWIQGUBFYBD-ONGXEEELSA-N 251.330 0.609 0 40 CCAB CCN(CC)C[C@@H]1OC[C@@H](NC(=O)NC(C)C)[C@H]1O 514289712 ZFTGNBDZXHBCTL-GRYCIOLGSA-N 273.377 0.164 0 40 CCAB biogenic,in-vitro Cc1noc([C@@H]2CO[C@@H]3CN(Cc4cnn(C)c4)C[C@@H]32)n1 96209646 VDHXFQAOUNZFQW-JHJVBQTASA-N 289.339 0.726 0 40 CCAB COCCN1CC[C@H]2C[C@@H](C(=O)N3CCCCO3)O[C@@H]2C1 96043124 WCVGSEHQKNANOW-MELADBBJSA-N 298.383 0.666 0 40 CCAB CN(C)C(=O)c1cc2c(s1)CCN2S(C)(=O)=O 96264578 UBUZKKQYIHLIAE-UHFFFAOYSA-N 274.367 0.772 0 40 CCAB CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1ccoc1)C2 96108292 JWIZCOWJUHKYPY-HIFRSBDPSA-N 293.367 0.999 0 40 CCAB Cc1nnc2n1C[C@H](NC(=O)CCCn1cccn1)CC2 97198329 REBJXKYIGCYCBO-GFCCVEGCSA-N 288.355 0.694 0 40 CCAB COC(=O)CCNC(=O)C[C@@H]1NC(=O)c2ccccc21 95472825 FBJTVOFHPOJLCK-NSHDSACASA-N 276.292 0.541 0 40 CCAB COc1cccc2c1N(CC(=O)NC(N)=O)CCC2 26338308 XZKGUKDTYMPXJZ-UHFFFAOYSA-N 263.297 0.643 0 40 CCAB O=C(N[C@H]1C[C@H]2CC[C@H]1O2)N[C@H]1C[C@H]2CC[C@H]1O2 250401202 LUWSNOGKMFSLJD-PQTSNVLCSA-N 252.314 0.925 0 40 CCAB Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnn(C)c2)n1 257311282 UITVAJMTQJJHAU-LLVKDONJSA-N 275.312 0.665 0 40 CCAB Cc1nc(O)cc([C@H]2CN(Cc3cc[nH]n3)CCO2)n1 257321374 WBKFGBHVJYCFHZ-GFCCVEGCSA-N 275.312 0.787 0 40 CCAB C[C@]1(C(=O)N2CC[C@@](F)(C(=O)O)C2)CCCOC1 263507889 BOEWKSMXBBQEHR-RYUDHWBXSA-N 259.277 0.828 0 40 CCAB CN(C)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O 575422257 UFCCCDDNEGPMEQ-QWHCGFSZSA-N 284.381 0.123 0 40 CCAB COc1nc(CNC(=O)c2ccsc2)nc(OC)n1 575606574 JPWCWHFPPMDBJD-UHFFFAOYSA-N 280.309 0.880 0 40 CCAB COCC(=O)N1CC[C@@](O)(COc2cccc(F)c2)C1 585269214 LVVWTUSZMHSAOI-AWEZNQCLSA-N 283.299 0.814 0 40 CCAB NC(=O)CCN1CC[C@H](Cc2ccc(F)cc2)[C@@H](O)C1 585277778 LFUYGCSVVQCHBS-OCCSQVGLSA-N 280.343 0.926 0 40 CCAB CN1C(=O)CC[C@H]1c1nc(CNC2CCOCC2)no1 1775963783 CJERKUIPFICWFO-JTQLQIEISA-N 280.328 0.632 0 40 CCAB biogenic,in-vitro CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 58196664 RWRFAOLXPBTXGQ-WDEREUQCSA-N 297.399 0.522 0 40 CCAB CCN1C[C@@H](NS(=O)(=O)N2CCCC2)[C@H](C)C1 76058422 KOTXHQUPBUQKAQ-GHMZBOCLSA-N 261.391 0.257 0 40 CCAB CCOC(=O)N1CCC(NC(=O)CCC(=O)O)CC1 4700726 PSSYMPCFLADNIB-UHFFFAOYSA-N 272.301 0.588 0 40 CCAB Cc1ccc(-n2c(S)nnc2CNS(C)(=O)=O)cc1 13533982 FGGQTWWPQCSGOE-UHFFFAOYSA-N 298.393 0.914 0 40 CCAB Nc1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 19394465 MBQOEEBIICFDSC-JTQLQIEISA-N 254.311 0.186 0 40 CCAB Cn1c(=O)oc(=O)c2ncc(Br)cc21 168339609 FJZDZLFYNBBVMX-UHFFFAOYSA-N 257.043 0.649 0 40 CCAB COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1OC 8163739 VOVFIGUEFPCINZ-UITAMQMPSA-N 275.264 0.806 0 40 CCAB CCOC(=O)c1c(SCC(=O)OC)nc(=O)[nH]c1C 5251660 XOVBTZRTCKPYCL-UHFFFAOYSA-N 286.309 0.520 0 40 CCAB NC(=O)NC(=O)CCN1CCO[C@H](c2ccc(F)cc2)C1 23186491 DTIZMHANNNQGQQ-LBPRGKRZSA-N 295.314 0.784 0 40 CCAB CN1CCN(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)CC1 102330716 DIVXBSKNWNCRCK-YFKTTZPYSA-N 281.356 0.012 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1ccoc1 24682309 KMLQFABKSGGTGF-LLVKDONJSA-N 286.353 0.824 0 40 CCAB O=C1CN(C(=O)c2cc(=O)c3ccccc3o2)CCN1 33019808 GQIKLBUOVOEKSX-UHFFFAOYSA-N 272.260 0.365 0 40 CCAB COC(=O)CNC(=O)c1coc(Br)c1 30808047 ZRCBCHGNOADLHU-UHFFFAOYSA-N 262.059 0.945 0 40 CCAB COCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1 12417945 OXSALHACPDVOCZ-UHFFFAOYSA-N 285.691 0.344 0 40 CCAB O=C(C1CN(c2ccc3nccn3n2)C1)N1CCOCC1 2298047911 VUDNEAZEDFANCS-UHFFFAOYSA-N 287.323 0.024 0 40 CCAB CCOc1ccc([C@@H](C)NC(=O)Cn2cnnn2)cc1 40489222 CHEMHEJGPLHMEF-SNVBAGLBSA-N 275.312 0.949 0 40 CCAB CC(N[C@@H](C)c1ccccc1)=C1C(=O)NC(=O)NC1=O 101034905 SZXCPAFMPIIZQF-QMMMGPOBSA-N 273.292 0.977 0 40 CCAB CCN1CCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)CC1 21351747 WSAXJQOEJMIFNE-ZDUSSCGKSA-N 293.411 0.942 0 40 CCAB C[C@@H]1CN(Cc2oc(CO)cc(=O)c2O)C[C@@H](C)O1 21673379 OFKFUZZPDNRMBL-RKDXNWHRSA-N 269.297 0.447 0 40 CCAB O=S1(=O)N=C(NCc2cc[nH]n2)c2ccccc21 32927895 NRDUWGXQKBLDOZ-UHFFFAOYSA-N 262.294 0.648 0 40 CCAB COc1cc(=O)[nH]c(=O)n1CC(=O)c1ccccc1 492552 MYSZPUHFPPPRMM-UHFFFAOYSA-N 260.249 0.428 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1O 21961121 PVCOHHPYNDLMAX-APPZFPTMSA-N 251.238 0.052 0 40 CCAB Cc1cnn(Cc2nc3c4cnn(C)c4ncn3n2)c1 2802689 CILHFBHWHXFAJW-UHFFFAOYSA-N 268.284 0.564 0 40 CCAB O=C(O)Cn1ncn2nc(-c3cccs3)cc2c1=O 8911635 LIRVACKPVGODIP-UHFFFAOYSA-N 276.277 0.704 0 40 CCAB CCOC(=O)C1(C(=O)OCC)NC(=O)C[C@@H]1C(C)C 2036222 GHUDFDQSAFRDJZ-SECBINFHSA-N 271.313 0.644 0 40 CCAB COC(=O)C[C@H](C)c1c(C)n(C)c(=O)n(C)c1=O 3846647 IVQSOAZGMDDUCN-ZETCQYMHSA-N 254.286 0.059 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)Cc2ccccc2)CC1 24776906 FZFGKYTYYHMLQG-UHFFFAOYSA-N 296.392 0.723 0 40 CCAB C[C@@H]1CN(C(=O)CN(C)c2cnccn2)C[C@@H](C)O1 48073057 WJSHSJLZLGGHBE-GHMZBOCLSA-N 264.329 0.549 0 40 CCAB COc1ccc(C)cc1NC(=O)CN(C)CC(=O)N(C)C 25793582 WHAANZHUTDRNKE-UHFFFAOYSA-N 293.367 0.962 0 40 CCAB CCNC(=O)CN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)CC1 107311240 LWPUWOYPULGLCB-MELADBBJSA-N 293.411 0.703 0 40 CCAB CC(C)NC(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O 25925726 IEVVHNHORUWLSP-AWEZNQCLSA-N 289.379 0.813 0 40 CCAB C[C@@H](O)CNS(=O)(=O)c1cccc2nsnc12 35119283 HQIDJBYLSHUYJI-ZCFIWIBFSA-N 273.339 0.350 0 40 CCAB Cc1n[nH]c(SCC(=O)NCC(F)(F)F)n1 26154653 HEVQHIMLDOWMGO-UHFFFAOYSA-N 254.237 0.884 0 40 CCAB Cc1cc(C(=O)Nc2nc[nH]n2)c2c(C)nn(C)c2n1 26259050 VJTHDGZXKQOJCC-UHFFFAOYSA-N 271.284 0.956 0 40 CCAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCC[C@H](O)C1)C2=O 35336390 PLVSMKDLDWVJDK-TYNCELHUSA-N 295.383 0.901 0 40 CCAB CC[C@H]1CN(Cn2nnn(-c3cccs3)c2=O)CCO1 27537731 JHQOMTSRXGFOBK-JTQLQIEISA-N 295.368 0.559 0 40 CCAB CC(C)C(=O)NC1CCN(Cc2nnnn2C2CC2)CC1 44948949 MVIUXFGMNHHIQX-UHFFFAOYSA-N 292.387 0.745 0 40 CCAB C=CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 36334926 QXICZVFDFVGRAI-UHFFFAOYSA-N 294.376 0.847 0 40 CCAB COCCNC(=O)Nc1ccc(F)c(C(N)=O)c1 45694464 SNRQICAGFXRPIX-UHFFFAOYSA-N 255.249 0.693 0 40 CCAB Cc1cccc(NC(=O)[C@H](C)N2CCNC(=O)C2)c1 3441069 GGLHZNNRUFNTDO-NSHDSACASA-N 261.325 0.754 0 40 CCAB C[C@@]1(C(=O)O)CCN(C(=O)CCn2ccccc2=O)C1 62913622 GTHYELJMCJPQJC-CQSZACIVSA-N 278.308 0.562 0 40 CCAB O=C(c1ccoc1)N1CCN([C@H]2CCC[C@@H]2O)CC1 72269141 JWODAVPFBABCBL-STQMWFEESA-N 264.325 0.951 0 40 CCAB C[C@@H](O)CN1CCN(CC(=O)N(C)Cc2ccco2)CC1 71847290 WJDKYYLVWNGYON-CYBMUJFWSA-N 295.383 0.236 0 40 CCAB O=S(=O)(C[C@H]1CCCCO1)NCCCn1ccnc1 95459698 PYQKWBLBPDSVPG-GFCCVEGCSA-N 287.385 0.762 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2cc3ccccn3c2)CCO1 97081981 HZWYNYJKDBIQDW-ZDUSSCGKSA-N 287.319 0.526 0 40 CCAB COc1ccc(CNC(=O)CNCCn2cccn2)cc1 72267831 UAZLMERYCGXKAW-UHFFFAOYSA-N 288.351 0.798 0 40 CCAB Cc1cc(N[C@H]2CCc3ncnn3C2)n2ncnc2n1 72276364 RPSWKTKPEVGHAA-VIFPVBQESA-N 270.300 0.451 0 40 CCAB CC1(C)CN(C(=O)NCC(C)(C)N2CCOCC2)CCO1 75811129 QMKLMZAPLFVNLN-UHFFFAOYSA-N 299.415 0.918 0 40 CCAB C[C@H]1CCCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)C1 28223407 ZBLUEDRKQHIKJR-RYUDHWBXSA-N 288.413 0.917 0 40 CCAB C[C@@H]1C/C=C/C(=O)O[C@H](C)C[C@@H](O)[C@H](O)/C=C/C(=O)O1 34441469 SHQHOHRUGBYJBS-RSNJVVJKSA-N 284.308 0.478 0 40 CCAB CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCO 217704154 LKGNGMYLOKQUBU-UHFFFAOYSA-N 288.325 0.087 0 40 CCAB Cc1nnc(N2CC[C@H](N3CCOC3=O)C2)s1 853809034 KLOOGPHBQFBFMU-QMMMGPOBSA-N 254.315 0.877 0 40 CCAB COCCNC(=O)CCN1C(=O)CC2(CCCC2)C1=O 79482206 HJGMBYIRWXZPBA-UHFFFAOYSA-N 282.340 0.458 0 40 CCAB CN1C[C@H](NC(=O)c2ccc3nsnc3c2)CC1=O 75158385 DPDMXBKBQVTLNT-MRVPVSSYSA-N 276.321 0.652 0 40 CCAB Cc1cc(C(=O)NCCCO)nc(N2CCCCC2)n1 72239820 PAMYUZCDHMPVGC-UHFFFAOYSA-N 278.356 0.888 0 40 CCAB COc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 218071007 XGTNOLHTYVEFJO-RYUDHWBXSA-N 284.381 0.109 0 40 CCAB Cc1csc(NC(=O)C2CN(S(C)(=O)=O)C2)n1 70817665 CQOCBNGXXPNDLS-UHFFFAOYSA-N 275.355 0.281 0 40 CCAB CNC(=S)NC1CCN(C2CCOCC2)CC1 225214389 FKQGOYCDVKVZQE-UHFFFAOYSA-N 257.403 0.724 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)N[C@@H]2C=CCCC2)C1 225696326 MJNSLCBPRUGQIH-MNOVXSKESA-N 272.370 0.924 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1cc(N2CCOCC2)on1 224072057 RVOZGVNKKBYURJ-JTQLQIEISA-N 281.312 0.420 0 40 CCAB NC(=O)c1ccc(CN2CCCS2(=O)=O)cc1 48609966 DSAOHNOPAJBNDD-UHFFFAOYSA-N 254.311 0.321 0 40 CCAB CN(C)c1nccc(N2CCOC[C@@]3(CCCNC3)C2)n1 96090317 BFTSMVFPVZADNH-OAHLLOKOSA-N 291.399 0.749 0 40 CCAB Cn1cc(C[C@H]2[C@H](O)CCN2Cc2cccnc2)cn1 96061620 BVBUCJBBEPGFKO-LSDHHAIUSA-N 272.352 0.993 0 40 CCAB CCO[C@H]1CO[C@@]2(CCCN(S(=O)(=O)N(C)C)C2)C1 96107233 VZMXRZWQLBBYET-NEPJUHHUSA-N 292.401 0.453 0 40 CCAB NC(=O)N1CCCn2cnc(CNc3ncccn3)c2C1 96084664 FGBUWHZZLWFMOW-UHFFFAOYSA-N 287.327 0.570 0 40 CCAB CN1Cc2ccnn2[C@H](CC(=O)N2CCCCO2)C1 248090006 UZHDURKOZFKOPC-GFCCVEGCSA-N 264.329 0.814 0 40 CCAB Cc1cc(NC(=S)N[C@@H]2CCS(=O)(=O)C2)no1 243174697 JUEQCUNHIIMUTK-SSDOTTSWSA-N 275.355 0.457 0 40 CCAB CNCC(=O)N1CCC[C@H]1c1cc(NC)nc(C)n1 257337036 YRCJJWPTTNLCKA-NSHDSACASA-N 263.345 0.710 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)c1cnccn1)C2 575402622 DAYCSLRDNXQOLO-SECBINFHSA-N 265.338 0.823 0 40 CCAB Cc1ccc(-n2cc(C(=O)N3CCNC(=O)C3)nn2)cc1 33224972 JKKWYDMJJAONED-UHFFFAOYSA-N 285.307 0.148 0 40 CCAB C[C@@H]1CCCCN1CCS(=O)(=O)CCC(N)=O 16484672 AWSTYSUPPJMJDM-SNVBAGLBSA-N 262.375 0.151 0 40 CCAB C[C@@H](SCc1nnnn1C1CC1)C(=O)NC1CC1 48675435 JZQIZPLDDCURKS-SSDOTTSWSA-N 267.358 0.908 0 40 CCAB C[C@@H]([C@@H](C)O)S(=O)(=O)CC(=O)NC1CCCC1 76065228 XYDOIGOINRQVEX-BDAKNGLRSA-N 263.359 0.229 0 40 CCAB Cc1ncsc1C(=O)O[C@@H](C)C(=O)NC(=O)NC1CC1 40139455 KLIBAHRMSPUQCQ-ZETCQYMHSA-N 297.336 0.985 0 40 CCAB C[C@@H](CCc1ccccc1)NC(=O)CN1CCNC(=O)C1 57450380 QEFGHDDJUUTTPN-ZDUSSCGKSA-N 289.379 0.556 0 40 CCAB CCCS(=O)(=O)N1CCN([C@H](C)COC)CC1 78049069 QDPTWOUGWQMWFR-LLVKDONJSA-N 264.391 0.379 0 40 CCAB O=C(NC[C@]1(O)CCOC1)C(=O)Nc1ccccc1F 179651150 BGFIMSREFLGZGE-CYBMUJFWSA-N 282.271 0.032 0 40 CCAB COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)c(OC)c1 8114982 SUOOWZOHGXQIPZ-UITAMQMPSA-N 275.264 0.806 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 5251559 YEVNRIMKGQGXQV-UHFFFAOYSA-N 278.356 0.369 0 40 CCAB CCOC(=O)C(=O)[C@@H]1CC(c2ccccc2)=NNC1=O 5828434 NYJKNXYUKKMZOY-JTQLQIEISA-N 274.276 0.659 0 40 CCAB CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 19596941 ODVQGHCXFBAXOD-ZDUSSCGKSA-N 287.363 0.814 0 40 CCAB O[C@H](CN1CCOCC1)c1ccc2c(c1)OCCO2 19785016 KQLFMJGLIOYGBR-GFCCVEGCSA-N 265.309 0.823 0 40 CCAB COC(=O)CNC(=O)c1[nH]c(C)c(C(=O)OC)c1C 9114075 LTSPXRNOKAFKMT-UHFFFAOYSA-N 268.269 0.321 0 40 CCAB Cc1cc(N2C[C@@H]3C(=O)NC(=O)[C@H]3C2)n2nc(C)cc2n1 1888900922 XWVROKWCVMGAEG-UWVGGRQHSA-N 285.307 0.055 0 40 CCAB CCCn1nnnc1CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 24034630 FTQPNRCLLBZCPP-UWVGGRQHSA-N 275.312 0.534 0 40 CCAB CC(C)C(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 32893726 VDDASYJDMWGOBG-LBPRGKRZSA-N 268.357 0.740 0 40 CCAB N[C@@H]1COC[C@@H]1Oc1ccc(Br)cn1 585654165 DTOOCFQPKZACAD-SFYZADRCSA-N 259.103 0.949 0 40 CCAB NC(=O)c1ncn2c1CC[C@H](C(=O)NC1CCC1)C2 2055717898 CLYTVNOESATTNQ-QMMMGPOBSA-N 262.313 0.213 0 40 CCAB COC[C@@](C)(CNC(=O)c1cn(C)nc1OC)OC 575612690 NUNYERWTSQGHRI-GFCCVEGCSA-N 271.317 0.210 0 40 CCAB CN1CCN(C(=O)Cn2cnnn2)[C@@H](c2ccccc2)C1 40475453 NLIIKVMEXILLBG-CYBMUJFWSA-N 286.339 0.188 0 40 CCAB CNC(=O)c1cc(C(=O)CSc2nncn2C)cn1C 31840548 MKDPCCQVFOJIQG-UHFFFAOYSA-N 293.352 0.488 0 40 CCAB NC1=Nc2nc3ccccc3n2[C@@H](c2cc[nH]n2)N1 78595058 KGPUCSWLNVXFMP-JTQLQIEISA-N 253.269 0.856 0 40 CCAB COc1ccc(C)cc1CN1CCN(CC(N)=O)CC1 22923348 YHEMFUVSMPBGQT-UHFFFAOYSA-N 277.368 0.607 0 40 CCAB CNC(=S)N[C@@H]1CCCC[C@H]1NC(=S)NC 1628668 CKAAMWWUFKCEPZ-HTQZYQBOSA-N 260.432 0.485 0 40 CCAB CC(C)C[C@@H]1NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 2652417 RFDAESOBRVUIDB-ZETCQYMHSA-N 295.261 0.631 0 40 CCAB Cc1cnc(C(=O)OCC(=O)NCc2ccco2)cn1 3245905 ODYHHXBFICNBAN-UHFFFAOYSA-N 275.264 0.851 0 40 CCAB COc1c(CNCc2nncn2C)c(C)nn1C 58392985 TWYSQPJIWWQLLF-UHFFFAOYSA-N 250.306 0.155 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C[C@@H]2C2=C1[C@H]1C=C[C@H]2CC1 101003986 PYBQANXXYJHLQD-AXTSPUMRSA-N 257.293 0.741 0 40 CCAB O=C(CNC(=O)C1CC1)NCc1ccc(-n2ccnc2)nc1 58504617 UGPRDLHYCDXTFX-UHFFFAOYSA-N 299.334 0.410 0 40 CCAB Cc1nnc2n1CCN([C@H](C(N)=O)c1ccccc1)C2 72252999 OCGXWNVIZKDCFT-ZDUSSCGKSA-N 271.324 0.629 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)[C@H](C)CO1 45449877 UVMRRKDBZGEAEJ-GMTAPVOTSA-N 266.341 0.633 0 40 CCAB COC(=O)[C@@H](C)CN(C)Cc1nnnn1C1CC1 48324336 WTPYWUMFTOBVCC-QMMMGPOBSA-N 253.306 0.249 0 40 CCAB C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(N)=O 12094587 GRGMZOWJKJDSMP-ZETCQYMHSA-N 271.294 0.121 0 40 CCAB CC(C)c1ccc(OCCNC(=O)Cn2cnnn2)cc1 48499924 VNUBJICAWGFTHD-UHFFFAOYSA-N 289.339 0.992 0 40 CCAB COCCNS(=O)(=O)c1cccc2nonc12 13939039 XBJUJVUDWMDIGH-UHFFFAOYSA-N 257.271 0.148 0 40 CCAB CC[C@H](C)NC(=O)[C@@H](C)NC(=O)NCCNC(=O)C1CC1 65594930 VSQSVZVTIWDTSL-VHSXEESVSA-N 298.387 0.115 0 40 CCAB CC[C@H]1CN(C(=O)NCc2nc(C)no2)CCO1 66205889 KPLNIUYMQBCHGB-VIFPVBQESA-N 254.290 0.698 0 40 CCAB CCOC(=O)NC(=O)N[C@]1(C)CCS(=O)(=O)C1 4811617 FMWTYLRUQMMNMI-SECBINFHSA-N 264.303 0.019 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cn1 9304923 ZFNVYNOBELKMBF-ZCFIWIBFSA-N 257.677 0.171 0 40 CCAB CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C 7141468 OXVSKKACXFIYFL-UHFFFAOYSA-N 298.364 0.974 0 40 CCAB CN1CCN2C[C@@H](NC(=O)c3n[nH]c4c3CCC4)C[C@H]2C1 67689321 JIEAVPMCOPXLRR-QWRGUYRKSA-N 289.383 0.017 0 40 CCAB Cc1cc(NC(=O)CSc2ncnn2C)n(C)n1 97375921 KJKFXAVCXLMELL-UHFFFAOYSA-N 266.330 0.588 0 40 CCAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCNC(=O)C1 16585657 CZVXGNAGGMKXKW-SECBINFHSA-N 272.308 0.416 0 40 CCAB CC[C@@H](C)c1cc(C(=O)NC(C)(CO)CO)on1 97373253 RBGHJDGCUDKLTG-MRVPVSSYSA-N 256.302 0.661 0 40 CCAB CN1CCO[C@@H](CNCc2cnc(N3CCCC3)nc2)C1 69347459 CQXJYAYGSNKWSY-AWEZNQCLSA-N 291.399 0.497 0 40 CCAB O=C1CCCN1CCCN1CCO[C@H](Cn2cccn2)C1 69392347 KPYKGLZJAIEECL-AWEZNQCLSA-N 292.383 0.596 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2cccnc2OC)CC1 69919163 VTMJJVJWZXXQIK-LBPRGKRZSA-N 293.367 0.619 0 40 CCAB CN1C[C@@H](NC(=O)c2ccc(C(=O)O)cc2)CCC1=O 84094423 KSOUNTKDWWNTIV-NSHDSACASA-N 276.292 0.735 0 40 CCAB Cn1cc([C@@]2(C)CN(c3ncnc4nc[nH]c34)CCO2)cn1 98020231 ZPIYCEZLTVOYKH-CQSZACIVSA-N 299.338 0.838 0 40 CCAB CCCN(CCO)C(=O)[C@@H](C)NC(=O)c1ccoc1 89958912 BEBNXMJQMAHFKF-SNVBAGLBSA-N 268.313 0.629 0 40 CCAB Cc1cnn(CCCNc2ncccc2S(N)(=O)=O)c1 79037709 ZDUTVVJFBIBEON-UHFFFAOYSA-N 295.368 0.736 0 40 CCAB CNc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO 217711389 DUBRMHMGQUMAEJ-UHFFFAOYSA-N 288.325 0.087 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCCc2ccccc2)N1 226754014 MSNDFBAEXGHDSD-LBPRGKRZSA-N 278.377 0.967 0 40 CCAB CCCCn1c(S(=O)(=O)O)nc2c(N)ncnc21 85390656 DMYQKVANKHDQOM-UHFFFAOYSA-N 271.302 0.455 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(c3ncc(C)cn3)C2)C1 96202684 LHHZYMHEFJDURL-UHFFFAOYSA-N 296.396 0.647 0 40 CCAB CN(C)CCOC[C@H]1CN(CC2CC2)Cc2nnn(C)c21 96060684 LFONPLYJPIKYQX-CYBMUJFWSA-N 293.415 0.703 0 40 CCAB Cn1ccc(NC(=O)[C@@H](c2ccccc2)n2cnnn2)n1 95474380 IEQXDPDWDXGPEU-GFCCVEGCSA-N 283.295 0.635 0 40 CCAB CC(C)(C)[C@@H]1OCCC[C@@H]1CNS(N)(=O)=O 96411397 WJABTDYSIMNDKV-RKDXNWHRSA-N 250.364 0.621 0 40 CCAB CN1CC2(C1)OCC[C@@H]2CCNC(=O)c1ccnn1C 248086838 SRPJZIIAHCZITM-NSHDSACASA-N 278.356 0.261 0 40 CCAB O=C(Cn1ccnc1)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O 257230879 GEIHHQWGQRDVDP-YRGRVCCFSA-N 289.339 0.351 0 40 CCAB COCCNC(=O)c1ccccc1-n1cnc(CN)c1 257334323 YFKLSBKQARBVNY-UHFFFAOYSA-N 274.324 0.707 0 40 CCAB CC(C)(C)[C@@H](O)C[C@@H](CO)NS(=O)(=O)c1ccco1 252481517 CNJGUFITAMIDGS-UWVGGRQHSA-N 291.369 0.716 0 40 CCAB COCC(=O)N[C@@H]1CN(Cc2ccccc2Cl)C[C@H]1O 257303841 SIYSECCKJVCXFW-CHWSQXEVSA-N 298.770 0.648 0 40 CCAB O=C(Cn1cncn1)Nc1nc2c(s1)C(=O)NCCC2 96124396 KTMADOCAUURYIM-UHFFFAOYSA-N 292.324 0.049 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)/C=C/c2cnc[nH]2)C[C@@H]1OC 585289428 QTHVKUDVNQNWCQ-YGEYTSGZSA-N 292.339 0.032 0 40 CCAB CN1CCO[C@H](CNC(=O)CSCc2ccncc2)C1 65554009 PIUIDKFCBAJBGZ-CYBMUJFWSA-N 295.408 0.762 0 40 CCAB Nc1cn(CC(F)(F)F)nc1C(=O)NC[C@@H]1CCCO1 685936174 IUECHGYXURNMKE-ZETCQYMHSA-N 292.261 0.936 0 40 CCAB C[C@H]1C[C@H]2NC(=O)C[C@H]2[C@@H]1CNC(=O)C1CCOCC1 1775964288 ARMLGRKWUSQTAN-FTYKPCCVSA-N 280.368 0.690 0 40 CCAB biogenic,in-vitro CCc1ccsc1C(=O)N1CCN(CC(N)=O)CC1 52983940 IKEUEKHLAMMBIL-UHFFFAOYSA-N 281.381 0.554 0 40 CCAB O=S(=O)(c1cccs1)N1CCOC[C@H]1CCO 89800033 KQRSCPFDJNOUDZ-SECBINFHSA-N 277.367 0.520 0 40 CCAB CN1OC2(CCN(Cc3cncn3C)CC2)CC1=O 1549161231 FWNPJPCLYKEQMF-UHFFFAOYSA-N 264.329 0.548 0 40 CCAB O=C(COc1ccccc1F)NCCn1ncccc1=O 11856228 RIVQRVNSYNCELW-UHFFFAOYSA-N 291.282 0.578 0 40 CCAB Cc1ccn(C[C@H](C)C(=O)N2CCS(=O)(=O)CC2)n1 19237964 UNVLNEYDGOTZNA-JTQLQIEISA-N 285.369 0.085 0 40 CCAB Fc1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1 19319719 WUHIHUODSHYEIK-UHFFFAOYSA-N 262.332 0.473 0 40 CCAB CS(=O)(=O)N1CC[C@@H](Cc2nccnc2Cl)C1 205700653 CXOTZVVZUXXTTQ-QMMMGPOBSA-N 275.761 0.954 0 40 CCAB CCOCC(=O)N1CC[C@@H](Oc2ccc(N(C)C)nn2)C1 225444414 QTDGTQNTNBPRJY-LLVKDONJSA-N 294.355 0.559 0 40 CCAB Cn1ccc(NC(=O)CNC(=O)c2ccccc2)n1 24475560 JMFTZGBCJDCIKD-UHFFFAOYSA-N 258.281 0.789 0 40 CCAB C[C@H]1CN(C(=O)c2c(C(=O)O)cnn2C)C[C@@H](C)O1 20614697 CXIMMHCIOYBTRC-OCAPTIKFSA-N 267.285 0.368 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc(F)c1 8941021 LZUBBJIPGOWHON-UHFFFAOYSA-N 263.228 0.314 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CC[C@H]2CCOC2)CCO1 262933068 XZWCYHKKMQGXPQ-VHSXEESVSA-N 257.286 0.115 0 40 CCAB COC(=O)c1cc(N)ccc1NCCN1CCOCC1 41081885 HHJYOKHQEKWYBY-UHFFFAOYSA-N 279.340 0.800 0 40 CCAB Cc1cc(CN2C[C@@H](C(=O)N(C)C)C[C@H]3OCC[C@H]32)n[nH]1 1565541927 UMAYHYWFEDCDEX-IACUBPJLSA-N 292.383 0.786 0 40 CCAB O=C(c1cc[nH]n1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1 1565552741 VNCKEXRJTQYPOX-OLZOCXBDSA-N 276.340 0.345 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4cccnc4)C(=O)[C@H]13)O2 3882729 SADYJQNJLLWXCC-MCYUEQNJSA-N 286.287 0.448 0 40 CCAB Cc1nc(N(C)C)nc(C)c1NS(=O)(=O)N(C)C 206719117 PZAJCLWZARQUQL-UHFFFAOYSA-N 273.362 0.378 0 40 CCAB CC(C)(C)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100001857 CUCXFTMLQYBTDM-VXFNFUGZSA-N 251.282 0.652 0 40 CCAB CNS(=O)(=O)c1ccc(CNC(=O)N2CCCC2)cc1 40498777 KCBBBUBWYCLAKQ-UHFFFAOYSA-N 297.380 0.900 0 40 CCAB Cc1noc(C)c1CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 40467497 ULBUBEMPDLXYHH-SNVBAGLBSA-N 286.353 0.479 0 40 CCAB O=C(CCNC(=O)c1ccco1)Nc1nncs1 21213310 NZFJBGUVMVDKLT-UHFFFAOYSA-N 266.282 0.890 0 40 CCAB CCONC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102425337 XJTIDUGNRFVKDH-DTORHVGOSA-N 252.270 0.005 0 40 CCAB Cc1cc(SCc2cc(=O)[nH]c(=O)[nH]2)nc(C)n1 32922479 LNJZOQAKSCXYKC-UHFFFAOYSA-N 264.310 0.762 0 40 CCAB CCCCNC(=O)CN1CCN(CCC(=O)OCC)CC1 53401745 VOJBTOQUFRQVAT-UHFFFAOYSA-N 299.415 0.474 0 40 CCAB COCCN(C)CCCNC(=O)c1cnccn1 41950978 CWDWXDGLHLOSME-UHFFFAOYSA-N 252.318 0.175 0 40 CCAB Cc1ccc(C(=O)O)cc1NC(=O)Cn1cnnn1 2738408 ICCWRJCYFLCMCR-UHFFFAOYSA-N 261.241 0.318 0 40 CCAB O=C(C[C@@H](NCCO)C(=O)O)Nc1ccccc1 3354683 MLLNYSCRVXVWGE-SNVBAGLBSA-N 252.270 0.050 0 40 CCAB CNc1ccc(S(=O)(=O)N(C)CCOC)cc1 42460385 FXZSMRUIMZJUEJ-UHFFFAOYSA-N 258.343 0.995 0 40 CCAB in-vitro O=S1(=O)C[C@H]2SC(=S)N(C[C@@H]3CCCO3)[C@H]2C1 7995090 MZYLHVAKQBJVGV-XHNCKOQMSA-N 293.435 0.665 0 40 CCAB COCCN(CCNC(=O)c1n[nH]c2c1CCC2)C1CC1 95349268 GKPOUPXWBLGDMF-UHFFFAOYSA-N 292.383 0.739 0 40 CCAB C[C@H](NCc1cncn1C)[C@H](C)N1CCOCC1 105500318 TZVCTZRHOJSOLQ-RYUDHWBXSA-N 252.362 0.619 0 40 CCAB COc1ccc(O)c(C(=O)N2CCS(=O)CC2)c1 43334186 GPRMTOIKBLFVPC-UHFFFAOYSA-N 269.322 0.605 0 40 CCAB CS(=O)(=O)CCNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2 106755989 VUELJJOLLCVMKJ-LPEHRKFASA-N 276.427 0.684 0 40 CCAB CONC(=O)CCCc1nc2ccccc2c(=O)[nH]1 25821917 MYCLUXQLVZPLLH-UHFFFAOYSA-N 261.281 0.923 0 40 CCAB C[C@]12CO[C@]3(C(=O)NN4CCOCC4)C[C@H]1CC[C@@]23C 100867255 VPHGUQVUUWLQJK-UNQGMJICSA-N 280.368 0.945 0 40 CCAB COC(=O)[C@@]12CN3C[C@](C)(C1=O)C(=O)[C@@](C)(C3)C2 104237908 TZURNYPYPFEWOT-AGIUHOORSA-N 251.282 0.030 0 40 CCAB O=C(Cn1cnnn1)Nc1ccc(C(=O)NC2CC2)cc1 12758155 WWKNKFCIIMJMEQ-UHFFFAOYSA-N 286.295 0.204 0 40 CCAB Cn1ncc2c(NCCNC(=O)c3ccco3)ncnc21 12764227 GEDVHEYHSKWJCD-UHFFFAOYSA-N 286.295 0.798 0 40 CCAB COC(=O)[C@H](C)NS(=O)(=O)Cc1ccccc1 12804178 XQJHXGRZYLVHAR-VIFPVBQESA-N 257.311 0.668 0 40 CCAB Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2 29388924 XKAYAFBLGLCWSY-VIFPVBQESA-N 259.265 0.030 0 40 CCAB O=C(Nc1cnc2ccccc2c1)[C@H]1C[C@H](O)CN1 37020300 FXNHCKBVRCEUPV-WCQYABFASA-N 257.293 0.896 0 40 CCAB COCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O 48411385 QWSBQSBKEUPZIO-UHFFFAOYSA-N 269.301 0.165 0 40 CCAB CNC(=O)[C@@H]1CCCN1c1cc(Cl)nc(N)n1 48564352 TZCCTIYVASOHHM-LURJTMIESA-N 255.709 0.427 0 40 CCAB CC(C)CO[C@H]1CCN(CCS(N)(=O)=O)C1 89840280 UPFTZIPBPICXDZ-JTQLQIEISA-N 250.364 0.022 0 40 CCAB Cc1ccc([C@@]2(C)NC(=O)N(CCC(N)=O)C2=O)cc1 7200971 GSJVMGBMKDWQHQ-CQSZACIVSA-N 275.308 0.637 0 40 CCAB CC(C)(C)C(=O)NCCNC(=O)c1cnccn1 7871451 MQFQXZSKFSNAIW-UHFFFAOYSA-N 250.302 0.369 0 40 CCAB CCN(CC)C(=O)CN1CCN(Cc2nccn2C)CC1 69433311 DFTUCOJCTZZKEJ-UHFFFAOYSA-N 293.415 0.406 0 40 CCAB NC(=O)[C@H](N[C@H]1CCc2ncnn2C1)c1ccccc1 75603432 SOEVOJQRAVUPHT-WCQYABFASA-N 271.324 0.409 0 40 CCAB O=C(CSc1nccc(=O)[nH]1)N1CCCCC1 18172836 BJYLTMYHPGRUNO-UHFFFAOYSA-N 253.327 0.875 0 40 CCAB CN(Cc1nc(N)nc(N(C)C)n1)C[C@@H]1CCCO1 69918739 AGXXJKYALCIHTI-VIFPVBQESA-N 266.349 0.131 0 40 CCAB CN1CC[C@@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O 72234818 XDCFWCILXRZMAF-VXGBXAGGSA-N 291.355 0.310 0 40 CCAB C[C@H]1CC(=O)N(C[C@@H](O)COc2ccc(F)cc2)C1=O 72312487 AWEAGNLYYULNBY-GXSJLCMTSA-N 281.283 0.960 0 40 CCAB Cc1noc(CN2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)n1 76060211 IYRGYYGCEGLHGA-SECBINFHSA-N 290.327 0.580 0 40 CCAB O=C(CNC(=O)c1ccc(F)c(F)c1)NCc1ncc[nH]1 75092664 SEQZEDDUBFIVGR-UHFFFAOYSA-N 294.261 0.734 0 40 CCAB Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)[nH]n1 75120427 ZNAVPWIYPZJNCE-UHFFFAOYSA-N 260.297 0.953 0 40 CCAB O[C@@H](CN1CCCCCC1)CN1CCCNCC1 64875824 JVPIKJLGVAIPHF-AWEZNQCLSA-N 255.406 0.519 0 40 CCAB CC(C)NC(=O)CNC(=O)c1ccc2c(c1)CCO2 23109791 UUMVSSCHNQDXLJ-UHFFFAOYSA-N 262.309 0.876 0 40 CCAB COc1cc(OC)c([C@H]2NC(=S)N=C(N)N2)cc1OC 34926979 HAPZNEFKJPKMFL-SNVBAGLBSA-N 296.352 0.503 0 40 CCAB CC[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)OCC(C)C 409002081 MAKQTBMKANQLRU-NXEZZACHSA-N 287.360 0.527 0 40 CCAB Nc1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C(=O)C2 216207940 RUNPOBQSIRWWAJ-LLVKDONJSA-N 260.293 0.973 0 40 CCAB Cc1c[nH]c(C(=O)NCc2c(C)ncc3c2CCNC3)n1 72154066 MGDPTSKCBHHDLE-UHFFFAOYSA-N 285.351 0.997 0 40 CCAB CNC(=O)c1cccc(C2CCN(C(=O)CO)CC2)n1 72379764 JBRRHGILTPVUIA-UHFFFAOYSA-N 277.324 0.140 0 40 CCAB CCOC(=O)N1CCN(C(=O)Nc2cnsn2)CC1 33745085 XPVZHRKSURIVEK-UHFFFAOYSA-N 285.329 0.844 0 40 CCAB COc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H]2S(C)(=O)=O)cc1 218075960 RURCMSYKQOWKGP-GMTAPVOTSA-N 270.306 0.906 0 40 CCAB CCS(=O)(=O)N1CCCc2c(OC)nn(C)c2C1 96254430 MQKMEGJRBWMDQI-UHFFFAOYSA-N 273.358 0.527 0 40 CCAB Cn1cc(N2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2=O)cn1 96080721 IUTBWXQLNRYHKQ-FZMZJTMJSA-N 290.367 0.494 0 40 CCAB CCCS(=O)(=O)N1CC2(CCN(c3ncccn3)C2)C1 96202584 SMMDNJMHXJKXEK-UHFFFAOYSA-N 296.396 0.729 0 40 CCAB COC(=O)C(C)(C)S(=O)(=O)c1cccc(N)c1 95097765 VIGBYKXIASPIKA-UHFFFAOYSA-N 257.311 0.994 0 40 CCAB NCCn1ccn(Cc2cccc(F)c2)c(=O)c1=O 96517320 BFEAJKVHTZWHIG-UHFFFAOYSA-N 263.272 0.156 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1C[C@H]1C[C@H]2C=C[C@H]1C2 248967971 RJWFRHRXBAXVCC-WJTVCTBASA-N 251.326 0.807 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C(=O)O)cc1 242390160 ABIDVKMXYZHMTB-SCVCMEIPSA-N 269.322 0.288 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@H](C)O)C[C@@H]2C)[nH]n1 248827279 DERMASBAGICDFL-QWRGUYRKSA-N 266.345 0.245 0 40 CCAB Cc1cc(O)nc([C@H]2CN(C3CCN(C)CC3)CCO2)n1 257321535 WCBXWFLCDNVFKD-CYBMUJFWSA-N 292.383 0.958 0 40 CCAB O=C1CCCCCN1CC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257334030 YEFLZAYNKHXXIJ-WFASDCNBSA-N 296.367 0.141 0 40 CCAB COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@H]2CO)cc1 252514958 FMSYCNRTEWMSMN-QJPTWQEYSA-N 256.323 0.814 0 40 CCAB Cc1nc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)co1 257261963 LJLUJVGKILEMCR-AAEUAGOBSA-N 266.297 0.739 0 40 CCAB COCC(=O)N1CC[C@@](O)(CN2CCC(F)(F)CC2)C1 257250195 JLLULNMHWUKPPM-GFCCVEGCSA-N 292.326 0.327 0 40 CCAB COc1ccc(OC)c(N2CC[C@H](CN)S2(=O)=O)c1 260774962 OJEFCLWFURGPSX-SNVBAGLBSA-N 286.353 0.571 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)c1cc[nH]n1)C2 575404301 RQQUYUHWAHAYJC-QMMMGPOBSA-N 253.327 0.756 0 40 CCAB CC(C)n1cc(CN2CC3(C[C@H](CO)CN3C)C2)cn1 585093905 ONMBEPONQGTXDZ-ZDUSSCGKSA-N 278.400 0.962 0 40 CCAB Cc1cccc(C(=O)N2Cc3ccnn3CC[C@H]2CO)n1 585096961 GAANHHJLLMXXDW-ZDUSSCGKSA-N 286.335 0.994 0 40 CCAB Cc1noc([C@H](C)N2CCN([C@@H]3C[C@H](C)OC3=O)CC2)n1 69347413 BIVNZLBPBXWGFM-JBLDHEPKSA-N 294.355 0.761 0 40 CCAB CO[C@H]1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1 75093822 YCOFZTTXYRYANF-JTQLQIEISA-N 276.292 0.878 0 40 CCAB C[C@@H]1CN(C(=O)CCn2ccnc2)C[C@@H]1N1CCOCC1 76051778 KPGHKVPSXLYXRC-KGLIPLIRSA-N 292.383 0.452 0 40 CCAB COCCNC(=O)NCc1nc2ccccc2c(=O)n1C 96013225 QRUFWSZFRYLHQP-UHFFFAOYSA-N 290.323 0.379 0 40 CCAB O=C(Cn1ncccc1=O)N1Cc2cccnc2C1 585393285 IAEYKGFZCBVVLW-UHFFFAOYSA-N 256.265 0.181 0 40 CCAB CCN1C(=O)/C(=C/c2ccco2)C(=O)NC1=S 555514 UJEMMKMHTAVUDC-SOFGYWHQSA-N 250.279 0.926 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)N=C1c3ccccc3NC(=S)N12 6898965 OCTZAIKJOJBNJD-VHSXEESVSA-N 293.373 0.625 0 40 CCAB Cc1nc(N)cc(C[n+]2csc(CCO)c2C)n1 15449131 OIXICAMXHDUNAS-UHFFFAOYSA-N 265.362 0.608 0 40 CCAB in-man O=C(CN1C(=O)[C@H]2CCCN2C1=O)NC1CCCC1 15497351 VUIXQJKRUUEXGX-SNVBAGLBSA-N 265.313 0.472 0 40 CCAB CN1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 22467743 JIKWHLHWBFHJBK-CYBMUJFWSA-N 268.332 0.813 0 40 CCAB CC(C)(CO)NC(=O)c1ccc(NS(C)(=O)=O)cc1 35114696 SYHVYRTUHKXERU-UHFFFAOYSA-N 286.353 0.559 0 40 CCAB CCOC(=O)[C@@H]1[C@@H]2C(=O)N3CCCO[C@@H]3[C@]23C=C[C@H]1O3 4044951 DNPZPPHKBCNQCS-MBGSKLRTSA-N 279.292 0.078 0 40 CCAB biogenic CN(C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 479277 JNBQLFKHTGYCDI-UHFFFAOYSA-N 274.317 0.680 0 40 CCAB O=C(c1coc(=O)c(Br)c1)N1CCOCC1 521147 FNUVJTCGUJKSEQ-UHFFFAOYSA-N 288.097 0.875 0 40 CCAB COC(=O)C1=NN[C@]2(CC(=O)N(c3ccccc3)C2=O)C1 535135 PYFCHCXIYHIHSO-AWEZNQCLSA-N 287.275 0.211 0 40 CCAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCO1 37430665 SXXOEHLAKADLSK-RYUDHWBXSA-N 279.292 0.214 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc2c(c1)OCCO2 42280482 FTMDAXWRRHGTLL-UHFFFAOYSA-N 257.267 0.147 0 40 CCAB Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1=S 2510816 AVKSPBJBGGHUMW-CSMHCCOUSA-N 258.299 0.267 0 40 CCAB CCOC(=O)CNC1=c2ccccc2=[S@](=O)(O)N=N1 6385655 FXGDIAHDFSKXIS-UHFFFAOYSA-N 283.309 0.294 0 40 CCAB O=C(CN1CCC(C(F)(F)F)CC1)N1CCNC1=O 72801867 CVMNNLKCGMJSBA-UHFFFAOYSA-N 279.262 0.813 0 40 CCAB CN(Cc1cc[nH]n1)c1cnn(C)c(=O)c1Br 95396197 WREJLDHCUSGUGW-UHFFFAOYSA-N 298.144 0.902 0 40 CCAB Cn1nc(C(=O)O)cc1OCC(=O)N1CCCC1 57332093 ADAGUFBVCCACGW-UHFFFAOYSA-N 253.258 0.120 0 40 CCAB COc1ncccc1C(=O)N[C@@]1(C(=O)O)CCSC1 43510115 SVFURRXVSNEWFZ-LBPRGKRZSA-N 282.321 0.780 0 40 CCAB COc1cc(CNC(=O)Cn2c(C)csc2=O)ccn1 48272159 RYNWTIFCJZYAOE-UHFFFAOYSA-N 293.348 0.938 0 40 CCAB Cc1cc(C(=O)NCCCN2CCN(C)CC2)on1 48291013 XULWNWDSHAHBSG-UHFFFAOYSA-N 266.345 0.350 0 40 CCAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)OCC(=O)N(C)C 10945545 HOMNWDXWGJHMLP-TVQRCGJNSA-N 279.292 0.846 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ccncc1 45675369 TYXBLGJSNGKSMQ-SECBINFHSA-N 269.326 0.638 0 40 CCAB O=c1cc(CN(CCO)C2CC2)nc2ccccn12 48347555 NVPLEQDFZQUZHP-UHFFFAOYSA-N 259.309 0.651 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2c(C)noc2C)CC1 46448717 MBUUFPMCANFMIW-UHFFFAOYSA-N 294.355 0.232 0 40 CCAB C[C@@H](OC(=O)CCn1c(=O)n(C)c2ccccc21)C(N)=O 11962887 YIVWSSFTUIYLLV-SECBINFHSA-N 291.307 0.147 0 40 CCAB Cn1nc(C(=O)N2CCN(c3ccccc3)CC2)ccc1=O 2652041 KYXFOARVENNMKL-UHFFFAOYSA-N 298.346 0.743 0 40 CCAB C[C@H](NCc1ccccc1OCC(=O)O)C(=O)O 62716870 ZAQQZOZJABXMTO-QMMMGPOBSA-N 253.254 0.713 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)on1 49035597 XWIKRTXTTVPHRN-SECBINFHSA-N 287.341 0.137 0 40 CCAB Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)O 4218851 KNKGOMUVQLESIG-UHFFFAOYSA-N 269.326 0.688 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13865618 HMBSIIBOLKFHGJ-APPZFPTMSA-N 289.291 0.994 0 40 CCAB Cn1ccn2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N4)c12 65394328 CKHNXSFKYQYTAY-AOOOYVTPSA-N 259.313 0.249 0 40 CCAB CC(C)(C)c1cc(C(=O)NCCN2CCOCC2)[nH]n1 65415544 LTSGKACYHGJZGF-UHFFFAOYSA-N 280.372 0.769 0 40 CCAB FC(F)(F)CN1CCN(c2ccc3nnnn3n2)CC1 14139071 ZYRPLNBNNCEJAT-UHFFFAOYSA-N 287.249 0.204 0 40 CCAB O=C1CN(Cc2cnc3cnccn23)CCN1C1CC1 93444553 JKKLFWXSRLSKSV-UHFFFAOYSA-N 271.324 0.536 0 40 CCAB C[C@H](CC(=O)O)CC(=O)NCCCn1ccnc1 16989317 WOTZAYWMILMNFA-JTQLQIEISA-N 253.302 0.890 0 40 CCAB CCc1ccccc1NC(=O)CN1CCNC(=O)C1 7843918 CHQMOKAAADMCPU-UHFFFAOYSA-N 261.325 0.619 0 40 CCAB O=c1oc(-c2ccc(F)cc2)nn1CN1CCOCC1 16312976 UYEOJRPQVXFLFX-UHFFFAOYSA-N 279.271 0.932 0 40 CCAB CC(C)COC[C@H](C)NC(=O)N1CCS(=O)(=O)CC1 71803971 YJISQPYZGXPZAJ-NSHDSACASA-N 292.401 0.488 0 40 CCAB COCCO[C@H](C)C(=O)N[C@H]1CCc2nc(C)cn2C1 72284666 BKZUVJUDEDLWJC-NEPJUHHUSA-N 281.356 0.674 0 40 CCAB CC(C)c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)nn1C 74621350 UDUXEEVIHXWIFH-VIFPVBQESA-N 285.369 0.460 0 40 CCAB Cc1nnc2n1CCN(CC(=O)Nc1nccs1)C2 75604348 RKYDRPVTIUEELF-UHFFFAOYSA-N 278.341 0.497 0 40 CCAB C[C@H](c1cccnc1)N1CCN([C@H]2CCN(C)C2=O)CC1 76040322 ZKIMIHYUXUUXEH-HIFRSBDPSA-N 288.395 0.991 0 40 CCAB CN1C(=O)CO[C@H](C(=O)O)[C@H]1c1cccc(F)c1 62702258 LDGKBTXRDSTQOM-MNOVXSKESA-N 253.229 0.809 0 40 CCAB CN([C@@H]1CCCN(c2ncccn2)CC1)S(C)(=O)=O 72351151 CDASHRJSTIPGQE-LLVKDONJSA-N 284.385 0.727 0 40 CCAB CNC(=O)[C@H]1CN(c2ncccn2)CCN1C(C)C 72365977 OVCPCBWBXUYQNI-LLVKDONJSA-N 263.345 0.122 0 40 CCAB CCOC(=O)[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218010972 YOIZTBSOSVVTPG-NTZNESFSSA-N 283.349 0.458 0 40 CCAB C[C@H]1CN(C(=O)CN)CCN1C(=O)OCc1ccccc1 79418552 UFCKSMQTUWUGLL-LBPRGKRZSA-N 291.351 0.815 0 40 CCAB CC(=O)NCC[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 72368502 GFFFAGSEUSFUAL-LBPRGKRZSA-N 278.356 0.799 0 40 CCAB COC(=O)c1cccc([C@@H]2CNCCN2C(C)=O)c1 72366063 JHCHNFRABLMJJW-ZDUSSCGKSA-N 262.309 0.966 0 40 CCAB O=C(O)Cn1cccc(C(=O)NCC2CC2)c1=O 229008546 VGTYVVYVDQVDEY-UHFFFAOYSA-N 250.254 0.073 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C(=O)N1c1ccccc1 222191191 KZLYJYOGHUSRFA-OXIQGZBJSA-N 271.272 0.492 0 40 CCAB Cc1cc(S(=O)(=O)NCCN)c(F)cc1F 195544433 GNVIQDKPYCGHGO-UHFFFAOYSA-N 250.270 0.510 0 40 CCAB Cc1nn(CCS(C)(=O)=O)cc1Br 97052906 OMWDFKRZZQGUAO-UHFFFAOYSA-N 267.148 0.999 0 40 CCAB CCCc1nnnn1Cc1nc([C@@H](C)OC)no1 95406457 AOHWQXUDCYQVJF-SSDOTTSWSA-N 252.278 0.764 0 40 CCAB Cn1c(=O)n(C2CCNCC2)c(=O)c2cccnc21 96516194 LNTKICCLAOOGSM-UHFFFAOYSA-N 260.297 0.020 0 40 CCAB O=C(O)c1ccc(C(=O)O)c(NC(=O)[C@@H]2CCCN2)c1 521813217 KFGUYLYWROUCGU-VIFPVBQESA-N 278.264 0.774 0 40 CCAB O=C(O)[C@@]12[C@H]3[C@@H]4[C@@H]1[C@H]1[C@@H]2[C@@H]3[C@]1(Br)C41OCCO1 252470074 ZGOHSJGPNWPPHD-KTTDHYHZSA-N 299.120 0.699 0 40 CCAB C[C@H]1CCCC[C@@H]1Cn1c(=O)nc(N(C)C)n(N)c1=O 255187499 DXWJREUBDPNGAF-VHSXEESVSA-N 281.360 0.011 0 40 CCAB O=C(CC1CCCC1)N1CC[C@](O)(CN2CCOCC2)C1 257312949 UQJSYMXWPDMGFX-INIZCTEOSA-N 296.411 0.862 0 40 CCAB CC(C)C(=O)N1Cc2ccnn2[C@@H](CC(=O)N(C)C)C1 575406778 SOORMAPBOCYREJ-LBPRGKRZSA-N 278.356 0.901 0 40 CCAB COc1ccc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)cc1F 585285500 DYOUYRJQKMLMST-WZRBSPASSA-N 299.298 0.027 0 40 CCAB COc1ccc(C(=O)NCCn2cccnc2=O)cc1F 824722714 FPKWOVLSZOEZCA-UHFFFAOYSA-N 291.282 0.821 0 40 CCAB O=C(c1ccc[nH]c1=O)N1CCC(Nc2cccnn2)CC1 71863356 PUKHCBMIVCLLFQ-UHFFFAOYSA-N 299.334 0.882 0 40 CCAB Cc1cnc(OC2CCN(CCn3nccn3)CC2)nc1 1776001598 ANSNDNZLMZWHEY-UHFFFAOYSA-N 288.355 0.920 0 40 CCAB CC(C)COc1ccc(C(=O)OCC(N)=O)cn1 56231829 MGHJCUDPWIEMIR-UHFFFAOYSA-N 252.270 0.759 0 40 CCAB Cc1ccc(C(=O)N[C@H]2CCCCNC2=O)c(=O)[nH]1 75120376 OCVVQVOEEUJGJW-JTQLQIEISA-N 263.297 0.082 0 40 CCAB COc1ccc([C@H](O)CN[C@@H]2CCc3ncnn3C2)cc1 75603482 LIDGRHAEKNDSPB-TZMCWYRMSA-N 288.351 0.925 0 40 CCAB CCCS(=O)(=O)CCNC1(C(N)=O)CCCCC1 95432240 OULCUPKNTTUQPD-UHFFFAOYSA-N 276.402 0.589 0 40 CCAB COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC(C)(C)C)nn1 1549159193 IPDBGJRQKFPFIK-YNEHKIRRSA-N 298.387 0.189 0 40 CCAB CCN(CC)CCNC(=O)c1nn(C)cc1C(=O)O 12397460 MGYFLHFHKUOOIW-UHFFFAOYSA-N 268.317 0.190 0 40 CCAB CCc1c(C)nn(C)c1NC(=O)c1cccn2nnnc12 19521739 HESNNFMONNVPLD-UHFFFAOYSA-N 285.311 0.981 0 40 CCAB C/C=C/C(=O)OCC(=O)Nc1sccc1C(N)=O 6461256 RVBDEJWQYPMYPI-NSCUHMNNSA-N 268.294 0.905 0 40 CCAB CC(C)NC(=O)CSc1nnnn1-c1ccc(O)cc1 5053489 MFGMXMBXRFLJHU-UHFFFAOYSA-N 293.352 0.985 0 40 CCAB CN1N=C(C(=O)Nc2ccc(C(N)=O)cc2)CCC1=O 12863946 HQFBXCREDDRKRA-UHFFFAOYSA-N 274.280 0.332 0 40 CCAB CC(=O)N1CCn2c(CNC(=O)C3CC3)cnc2[C@H]1C 2055713367 GCZYCIRAVZGXRB-SECBINFHSA-N 276.340 0.832 0 40 CCAB C[C@H]1CN(CCn2nccn2)CCN1Cc1cnn(C)c1 2298031811 MKDOBUSJYQGYKG-ZDUSSCGKSA-N 289.387 0.218 0 40 CCAB Cn1cc(C(=O)N2CCN(C(=O)c3ccccn3)CC2)cn1 30448719 RDRYZZDNLABENX-UHFFFAOYSA-N 299.334 0.413 0 40 CCAB COc1ccccc1CNC(=O)[C@@H](C)S(C)(=O)=O 40105228 LRZKFENPFKUUPI-SECBINFHSA-N 271.338 0.745 0 40 CCAB O=C(O)[C@@H]1CCCN1C(=O)c1cnn(-c2ccccc2)n1 20245861 GMEWAZYVPQXUSJ-LBPRGKRZSA-N 286.291 0.957 0 40 CCAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1)NC(=O)N2 20728149 YWBVMJUWANWVCM-JTQLQIEISA-N 286.291 0.309 0 40 CCAB CC1(C)NC(=O)N(C[C@@H](O)COc2ccccc2)C1=O 114862 ZFKVSVOSTZLPQE-SNVBAGLBSA-N 278.308 0.757 0 40 CCAB CCOC(=O)N(C)CC(=O)NCCCn1ccnc1 47699126 NKURCWDWIVOWNR-UHFFFAOYSA-N 268.317 0.478 0 40 CCAB CCOC(=O)C1(C(=O)OCC)NC(=O)C[C@H]1CC 1631061 RBLIOZQRPLHAGN-MRVPVSSYSA-N 257.286 0.398 0 40 CCAB O=C(C[C@H](NCCO)C(=O)O)Nc1ccc(Cl)cc1 6495264 YGTBNXUBFFPHCJ-JTQLQIEISA-N 286.715 0.704 0 40 CCAB O=C1CN(C[C@@H](O)COc2ccc(Cl)cc2)CCN1 24541071 FZDMNEDZNSSGSH-LLVKDONJSA-N 284.743 0.512 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)NC[C@@H](C2CC2)N(C)C)C1 55719100 AGGPGOYFIKFZQQ-KBPBESRZSA-N 281.400 0.701 0 40 CCAB CNS(=O)(=O)c1cccc(CNC(=O)[C@H]2CCCO2)c1 27300571 IRBYQQLFMGGKJI-GFCCVEGCSA-N 298.364 0.390 0 40 CCAB CN(C)C(=O)Cn1nnn(-c2ccccc2Cl)c1=O 10198430 MSOYUEWSOGSFOZ-UHFFFAOYSA-N 281.703 0.171 0 40 CCAB CCS(=O)(=O)CC(=O)N(C)c1ccc(OC)nc1 58269590 XEZPPYOXQILPQZ-UHFFFAOYSA-N 272.326 0.488 0 40 CCAB O=C(NCC1CCOCC1)[C@@H]1C[C@H]2NCC[C@H]2O1 107499888 HYBYSPMSMBCYFW-UTUOFQBUSA-N 254.330 0.049 0 40 CCAB CN(C)[C@H](CNc1ccc2nnnn2n1)c1ccco1 58263925 SFQHXYFUBKOXGS-SECBINFHSA-N 273.300 0.827 0 40 CCAB Cc1cc(NC(=O)COC(=O)C2(O)CCCCC2)n(C)n1 44950226 RMXNVDXBUXHUBQ-UHFFFAOYSA-N 295.339 0.905 0 40 CCAB CC(C)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1 44937291 BNXVWZFLVHYHMJ-UHFFFAOYSA-N 272.374 0.135 0 40 CCAB CC(C)NC(=O)NC(=O)CSc1nncs1 3389516 ZTTWKOGIYINWHA-UHFFFAOYSA-N 260.344 0.864 0 40 CCAB O=C1[C@H]2C(O)[C@H]3C(=O)[C@@H]4[C@@H]5C=C[C@@H]6C5C5[C@@H]([C@H]2[C@H]3[C@@H]54)[C@H]16 104291404 BUXVXPFIGQLURW-TXWUGIMJSA-N 268.312 0.531 0 40 CCAB COCCCNC(=O)C(=O)Nc1ccc(OC)cc1 2427531 CZJGIZOBIFKCJX-UHFFFAOYSA-N 266.297 0.786 0 40 CCAB CC[C@H](C)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29201581 BBDURXNJPGIKFH-VHSXEESVSA-N 262.375 0.573 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cnn(C)c1 6263523 CGWQDKJPYGWJOY-JTQLQIEISA-N 274.284 0.474 0 40 CCAB Cc1ccc(C(N)=O)c(OCC(=O)NC[C@@H]2CCCO2)c1 9336330 HXSAVODKZGFXOY-NSHDSACASA-N 292.335 0.768 0 40 CCAB Cc1cc(C)n(C2CN(CCCNS(C)(=O)=O)C2)n1 71880612 BUYOKHVXHQEIRW-UHFFFAOYSA-N 286.401 0.296 0 40 CCAB Cc1cc(=O)[nH]c(N2CCN(C(=O)c3ccco3)CC2)n1 18227861 HHYLOLUWDFIZJV-UHFFFAOYSA-N 288.307 0.634 0 40 CCAB CC(=O)c1c[nH]c(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1 18601643 DKDHBHCTLPLKBJ-SNVBAGLBSA-N 295.295 0.594 0 40 CCAB CC[C@H](CO)NCc1cnc(N2CCOCC2)nc1 62717754 PSFOMYGAFRKDOZ-GFCCVEGCSA-N 266.345 0.174 0 40 CCAB CN(C)CCNC(=O)C1CCN(Cc2ccccn2)CC1 171656361 WPZLRWBQWOTDEY-UHFFFAOYSA-N 290.411 0.971 0 40 CCAB Cc1ccc([C@@H]2NC(=O)Nc3c2c(=O)n(C)c(=O)n3C)o1 38488439 YCKWPTIBOLNBBW-VIFPVBQESA-N 290.279 0.210 0 40 CCAB C[C@@H](NCc1cnc(N(C)C)nc1)P(=O)(O)O 218773712 BVXLDYSCOCZSTI-ZETCQYMHSA-N 260.234 0.156 0 40 CCAB COc1ccc([C@@H]2[C@H](CN)[C@@H]2S(C)(=O)=O)cc1 218073501 QYXLJASVBPVILH-TUAOUCFPSA-N 255.339 0.781 0 40 CCAB C=CC(=O)NCc1cccnc1N(C)S(C)(=O)=O 667625163 YCLXBHNVPBGBEC-UHFFFAOYSA-N 269.326 0.280 0 40 CCAB CCN(CCO)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 70461214 LGWBIONVTHPRDG-NSHDSACASA-N 292.335 0.943 0 40 CCAB Cc1nc2n(n1)CCN(C(=O)c1ccc3c(c1)OCO3)C2 72398061 RJZMDRBMFQXDKE-UHFFFAOYSA-N 286.291 0.971 0 40 CCAB Cc1nonc1C(=O)N1CCN(C(=O)c2ccco2)CC1 72264871 SPXGKJIHGARTTH-UHFFFAOYSA-N 290.279 0.569 0 40 CCAB Cc1ccncc1N1CCN(C(=O)c2ccc(O)nn2)CC1 328781083 JHOCOCBZHLARAJ-UHFFFAOYSA-N 299.334 0.848 0 40 CCAB COCC(=O)N1Cc2cncn2C[C@H](COC)C1 96208657 FWYIEBCYJRQTDX-SNVBAGLBSA-N 253.302 0.134 0 40 CCAB COCCN1CCCn2cnc(CNC(=O)N(C)C)c2C1 96259451 IKZSDDXGMNBZPP-UHFFFAOYSA-N 295.387 0.506 0 40 CCAB CO[C@]1(C)C[C@@H](NC(=O)c2nccnc2N)C1(C)C 96443852 FSAROGIZVCPPRH-AMIZOPFISA-N 264.329 0.992 0 40 CCAB O=C(CO)N1CC[C@H]2[C@@H](CC1)OCCN2c1cccnc1 96249524 XGLPWSGQQKZMAG-UONOGXRCSA-N 291.351 0.270 0 40 CCAB COc1cccc(-c2cc(C(=O)Nc3nnn[nH]3)[nH]n2)c1 95480065 MYMWCXSWACKOJF-UHFFFAOYSA-N 285.267 0.851 0 40 CCAB CCCC[C@H](N)C(=O)N1CCN(Cc2nccn2C)CC1 95466779 FIVMQAWAFXVGGZ-ZDUSSCGKSA-N 293.415 0.582 0 40 CCAB Cc1nc(CN2CCO[C@H]3CNCC[C@H]3C2=O)cs1 96107104 DUWVWOAPTOONBH-NEPJUHHUSA-N 281.381 0.788 0 40 CCAB CCS(=O)(=O)NC[C@@H]1CCC[C@]2(CCNC2)O1 96207266 JTYSJMCYIFMHJC-WDEREUQCSA-N 262.375 0.227 0 40 CCAB Cn1cc(CN[C@@H]2CCc3c(ccc(=O)n3C)C2)cn1 96189612 BICSMFUNHCADBE-CYBMUJFWSA-N 272.352 0.766 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)c1ccncn1 257284185 PBOUFGBPPYNYTF-RAIGVLPGSA-N 287.323 0.558 0 40 CCAB C[C@H]1CN(CC(=O)NC[C@H](C)n2cncn2)C[C@@H](C)O1 253375412 PSDPGBXDKBJBDA-SDDRHHMPSA-N 281.360 0.065 0 40 CCAB COC[C@H](NC(=O)c1c(C)cc(C)cc1C)C(N)=O 89237622 QSCMTNJGENHUHN-NSHDSACASA-N 264.325 0.842 0 40 CCAB CN(CCOCC1CC1)c1nc(N)nc2[nH]cnc12 97115377 USJOLWMCXCAHAV-UHFFFAOYSA-N 262.317 0.798 0 40 CCAB NC(=O)C[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)O 19074521 MYSDTAYQAZKHMT-MRVPVSSYSA-N 270.672 0.398 0 40 CCAB Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(O)c2)n1 18212033 QMEFPRZZBDSSAD-UHFFFAOYSA-N 292.320 0.789 0 40 CCAB Cc1cc(C)n2nc(C(=O)N[C@@H](C)Cn3cccn3)nc2n1 19117314 GEJJSAANYYBEJZ-JTQLQIEISA-N 299.338 0.756 0 40 CCAB CCn1cncc1C(=O)N1CCC[C@@]1(C)C(=O)N(C)C 19746482 ZZSJSARCTGLZID-AWEZNQCLSA-N 278.356 0.986 0 40 CCAB Cc1cc2ncc3c(n2n1)CCN(S(=O)(=O)C1CC1)C3 208037945 JQKAKRZZSMMYNQ-UHFFFAOYSA-N 292.364 0.888 0 40 CCAB NC(=S)N/N=c1/c(=O)c2cccc3cccc1c32 4947868 RZUVYJOXGYOQIO-RVDMUPIBSA-N 255.302 0.878 0 40 CCAB CCN(Cc1ncccn1)[C@H](C)CS(C)(=O)=O 192023768 ZNRAFAXFFGVNKH-SNVBAGLBSA-N 257.359 0.732 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)c3cc[nH]n3)CC[C@H]2C1 1565552040 NXCNOJGTSUGPAM-WCQYABFASA-N 278.356 0.593 0 40 CCAB CC(C)NS(=O)(=O)CCNC(=O)c1ccccc1 4940886 MLWVYWFWZMBABB-UHFFFAOYSA-N 270.354 0.744 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)c3cc(Cl)c[nH]3)CC2)N1 21474846 YUIKGDUFJCGSBK-UHFFFAOYSA-N 296.714 0.482 0 40 CCAB CC(C)N1C[C@@H](C(=O)NC[C@H]2CCCO2)CC1=O 52411712 RPYPBYQMFROKCY-WDEREUQCSA-N 254.330 0.539 0 40 CCAB Cc1noc(C)c1CC(=O)NCCN1CCN(C)CC1 41845655 OHUBMBCXLCNFBK-UHFFFAOYSA-N 280.372 0.198 0 40 CCAB Nc1ncc(Br)c(N2CCOCC2)n1 15508 KWJWDMNRVWCVIR-UHFFFAOYSA-N 259.107 0.658 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)NC[C@@H]1CCCO1 12357918 LJFXOIVHSLZNEY-ZETCQYMHSA-N 253.258 0.027 0 40 CCAB O=C(NCCC(=O)N1CCC1)c1n[nH]c2ccccc12 78650761 WQVKWWKXIOVFIX-UHFFFAOYSA-N 272.308 0.915 0 40 CCAB COc1ccc(CN2CCN(CCC(N)=O)CC2)cc1 22925895 UHMPNDKQKUTRLL-UHFFFAOYSA-N 277.368 0.688 0 40 CCAB Cc1ccc(NC(=O)C(=O)NCCCO)cc1C 3057516 PYMNUJLUYYKBCC-UHFFFAOYSA-N 250.298 0.741 0 40 CCAB Cc1nccn1-c1cncc(NC[C@]2(O)CCOC2)n1 92925054 QFPADDMDOJFKJA-CYBMUJFWSA-N 275.312 0.534 0 40 CCAB CN1C[C@@H](NC(=O)c2ccnc(F)c2)CCC1=O 78834421 COUOPMZPJPEDCN-VIFPVBQESA-N 251.261 0.571 0 40 CCAB O=c1cc(S(=O)(=O)Cc2ccccc2)nc(O)[nH]1 1666764 UNLOBZCTQSMJDH-UHFFFAOYSA-N 266.278 0.449 0 40 CCAB CCNC(=O)CNC(=O)c1ccc2c(c1)OCO2 23028488 FTEXVZDTLJZHEN-UHFFFAOYSA-N 250.254 0.281 0 40 CCAB NC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccncc1 8993583 MDMQRZCKPJIECG-UHFFFAOYSA-N 298.302 0.435 0 40 CCAB Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1 12505662 LVUDEWHCTFCURS-UHFFFAOYSA-N 272.326 0.510 0 40 CCAB Cn1c(N)c(C(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O 3257117 HMQWTCPSQIODPY-UHFFFAOYSA-N 293.710 0.551 0 40 CCAB O=C1C[C@H]2CC[C@H](CN1)N2CC(=O)NCc1ccccc1 100225063 FCPNMXRICXUWHU-ZIAGYGMSSA-N 287.363 0.656 0 40 CCAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 100171778 FJXUOWFMTARRJB-ZDEQEGDKSA-N 299.282 0.916 0 40 CCAB Cc1cc(C)c(CNC(=O)Cn2cccn2)c(=O)[nH]1 72319294 DCBMIFSRQISGNS-UHFFFAOYSA-N 260.297 0.505 0 40 CCAB Cc1csc(NC(=O)CN2CCC(C(N)=O)CC2)n1 10505545 HIXVIXVZUURXNE-UHFFFAOYSA-N 282.369 0.587 0 40 CCAB CCN(CC)S(=O)(=O)N1CCC[C@@H]1C(=O)NC1CC1 28325959 KLHFVRFMHMRQRJ-LLVKDONJSA-N 289.401 0.316 0 40 CCAB O=C(CCCn1cncn1)N1[C@H]2CC[C@@H]1C[C@H](O)C2 102614819 LESKJPBUNXDMKB-GDNZZTSVSA-N 264.329 0.573 0 40 CCAB O=C(O)c1cccc(S(=O)(=O)N[C@@H]2CCC[C@@H](O)C2)c1 37002617 VADQRQZFUPOBOL-GHMZBOCLSA-N 299.348 0.967 0 40 CCAB CCOC(=O)c1nnsc1NC(=O)N1CCOCC1 25183501 PTFFTHWJUVFKSM-UHFFFAOYSA-N 286.313 0.579 0 40 CCAB O=C(N1CCC[C@@H](O)C1)C1(O)Cc2ccccc2C1 72885021 ILDYTOPTOAGKDG-CYBMUJFWSA-N 261.321 0.500 0 40 CCAB COC(=O)c1nnn(-c2nonc2N)c1-c1cccs1 3628961 UMQITGUOPJJZCM-UHFFFAOYSA-N 292.280 0.748 0 40 CCAB CCC(=O)NCc1cccc(OCC(=O)NC)c1 48736964 WVUVHISTNFHTSH-UHFFFAOYSA-N 250.298 0.838 0 40 CCAB COc1ccnc(N2CCc3ncnc(N(C)C)c3C2)n1 65462392 MGUWBIYMXZGXBA-UHFFFAOYSA-N 286.339 0.904 0 40 CCAB Cn1nccc1C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F 6827549 BXPIPMQFBMKRMY-JTQLQIEISA-N 294.208 0.841 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCCNCC1 7779439 SOLXIOHBQWWIBD-UHFFFAOYSA-N 259.331 0.275 0 40 CCAB C[C@@H](O)CN1CCN(CC(=O)NCC(F)(F)F)C[C@H]1C 71864189 GQDBNXNPKKRQBF-NXEZZACHSA-N 297.321 0.052 0 40 CCAB CC(=O)[C@@H]1[C@@H](c2cnn(C)c2C)n2ncnc2N[C@@]1(C)O 17022366 OGIHHVZSXQBOLL-WZRBSPASSA-N 290.327 0.249 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@H]3CC[C@@H](N)C3)CC2)on1 91545465 KORPGIIYLFUEOT-QWHCGFSZSA-N 292.383 0.755 0 40 CCAB CNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 8665982 ACORYVXAUNFITB-UHFFFAOYSA-N 260.249 0.431 0 40 CCAB O=C(O)CCCNCc1cnc(N2CCOCC2)nc1 62717781 QUEXYVPWBVWQOS-UHFFFAOYSA-N 280.328 0.268 0 40 CCAB CC(C)S(=O)(=O)CC(=O)N1CCC[C@H](c2ccn[nH]2)C1 72282906 XKUUWVPFULHJEB-NSHDSACASA-N 299.396 0.939 0 40 CCAB COc1ccc(CN2CCCN(S(N)(=O)=O)CC2)cc1 89442422 UPWGTCXRBBLQRJ-UHFFFAOYSA-N 299.396 0.406 0 40 CCAB C[C@H](C(=O)N1CCOCC1)N1CCc2cncnc2C1 75128753 QBBXTPUIHZFYCM-LLVKDONJSA-N 276.340 0.082 0 40 CCAB Cn1ncnc1NC(=O)[C@H]1CCCN(C(=O)C2CC2)C1 89741185 CHZMDSRJBIWQJT-JTQLQIEISA-N 277.328 0.402 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)[C@@H]2CCS(=O)(=O)C2)no1 76043597 LVAWEDLRVSEINH-ZJUUUORDSA-N 299.352 0.476 0 40 CCAB CCn1nc(N)cc1C(=O)NCCCOC(C)C 408716659 PHLPCXLIIYBDPE-UHFFFAOYSA-N 254.334 1.030 0 40 CCAB Cc1nn(C)c2c(=O)n(C)c(NC[C@@H]3CCCO3)nc12 32651368 QUUHTXUHRQCRBS-VIFPVBQESA-N 277.328 0.566 0 40 CCAB O=C(Nc1nncs1)C1(n2cnnn2)CCCCC1 36353182 MWRIISRWICQYMA-UHFFFAOYSA-N 279.329 0.823 0 40 CCAB O=C1CCC(=O)N1CCC(=O)N1CCOc2ccccc21 30577019 JINARIRLAQBWKH-UHFFFAOYSA-N 288.303 0.951 0 40 CCAB Cn1ccc(C(=O)N2CCO[C@H](c3cc[nH]n3)C2)n1 72385781 IDWAQKBVWNFAAG-NSHDSACASA-N 261.285 0.357 0 40 CCAB CC(C)n1c(S[C@@H](C)C(N)=O)nnc1N(C)C 78412738 JSXGGZPBXCNDPC-ZETCQYMHSA-N 257.363 0.891 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CO 218544930 HRSUERBBNBWIPD-UTUOFQBUSA-N 273.329 0.416 0 40 CCAB CC(=O)N1CCO[C@@H](c2nccc(N(C)C)n2)C1 72382326 SCIXNMRJRXIIOH-SNVBAGLBSA-N 250.302 0.462 0 40 CCAB Cn1c(=O)n2n(c1=O)C1[C@H]3[C@H]4C2[C@@H]2C4C3(c3ccccc3)[C@H]12 45070666 JHJJFIMWKFHTAP-SNUPKFILSA-N 293.326 0.518 0 40 CCAB COc1ccnc(N2CCN(c3ccnc(C)n3)CC2)n1 266137490 PSTCBMHYXJLPQT-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB CCN(CC)[C@@H]1CCN(C(=O)CCc2nncn2C)C1 97642057 SCMOFWMKXQRMGA-GFCCVEGCSA-N 279.388 0.690 0 40 CCAB CCN1C(=O)CCC12CCN(S(=O)(=O)C1CC1)CC2 96228025 UFABWKZPNFYQMV-UHFFFAOYSA-N 286.397 0.956 0 40 CCAB COC[C@H]1CN(C(=O)c2ccncc2)Cc2nnn(C)c21 96060624 ZYZYCMOBRXNNJP-LLVKDONJSA-N 287.323 0.596 0 40 CCAB Cc1noc(C)c1N(C)C(=O)C1=NN(C)C(=O)CC1 96444921 BXYXUWWHRYESQN-UHFFFAOYSA-N 264.285 0.862 0 40 CCAB Cn1cncc1CN1CCOC[C@H](Cc2ncccn2)C1 257213969 CJWTTXJCWQEKIO-CYBMUJFWSA-N 287.367 0.901 0 40 CCAB Cn1nc(-c2cnccn2)cc1CNS(=O)(=O)C1CC1 253472555 NMFQILPGJCABCA-UHFFFAOYSA-N 293.352 0.459 0 40 CCAB CNc1nccnc1[C@H]1CN(Cc2cncn2C)CCO1 257288244 PTMJYZLDFFSMKC-GFCCVEGCSA-N 288.355 0.825 0 40 CCAB O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1ccccn1 257255222 KGPYRLBLSKNEQO-YUSALJHKSA-N 250.298 0.476 0 40 CCAB CO[C@H]1CN(C(=O)c2cncnc2)CC[C@@]12CCCO2 585262375 WKBADVREEGSLTC-JSGCOSHPSA-N 277.324 0.887 0 40 CCAB COC[C@@H]1Cc2c(ncn2C)CN1C(=O)c1ccn(C)n1 585094965 XNCNOGZUASARHT-JTQLQIEISA-N 289.339 0.367 0 40 CCAB NC(=O)CCN1CCC[C@](O)(COc2ccc(F)cc2)C1 585269568 ZLHRHHGPBGLRDJ-OAHLLOKOSA-N 296.342 0.907 0 40 CCAB CCCCn1cc(CNC[C@@H]2COC[C@@H](O)[C@H]2O)c(C)n1 585287372 ZFNFKOKOVOHDAD-KFWWJZLASA-N 297.399 0.449 0 40 CCAB CCCNC(=O)CN(C)C(=O)c1ccc(=O)n(CCC)n1 47872753 SKXAJZCCDPQAAE-UHFFFAOYSA-N 294.355 0.252 0 40 CCAB CSC[C@@H](CCO)NC(=O)c1cc(C)nn1C 95976883 HOUFJCWZJJTTJP-SECBINFHSA-N 257.359 0.572 0 40 CCAB C[C@@H]1C[C@@H](NC2CCN(CC(N)=O)CC2)CN1C1CC1 95967229 XWIBKYSKSZGUIF-DGCLKSJQSA-N 280.416 0.151 0 40 CCAB COC(=O)CCN1CCC(Cn2ccnn2)CC1 96483879 NRWPDLHUBACNIA-UHFFFAOYSA-N 252.318 0.553 0 40 CCAB CCOC(=O)c1sc2ncn(N)c(=O)c2c1C 295817 XXHVFELGEGQCPU-UHFFFAOYSA-N 253.283 0.657 0 40 CCAB C[C@H](Sc1ncn(-c2ccccc2)n1)C(=O)NC(N)=O 11476278 HBAOXYNITOQJCN-QMMMGPOBSA-N 291.336 0.943 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1OC 11889069 MCLCOFGCGMUVOK-ZETCQYMHSA-N 289.309 0.455 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(Cc3ccco3)[C@@H]2C1 12176175 MRPJLHKSWOSHIB-RKDXNWHRSA-N 272.351 0.135 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)NCc1ccc(F)cc1 9912053 AFWPYFVOGLXZSK-SECBINFHSA-N 268.288 0.593 0 40 CCAB CCn1ccc(C(=O)N2CC[C@@H](c3ncon3)C2)n1 253471581 DHZMGNYDTADCDT-SECBINFHSA-N 261.285 0.916 0 40 CCAB Nc1cc(F)ccc1C(=O)OCC(=O)N1CCOCC1 7374277 FFWXHGOSTGDFRU-UHFFFAOYSA-N 282.271 0.424 0 40 CCAB C[C@H]1CN(Cc2nc(N)nc(N(C)C)n2)C[C@H](C)O1 27270090 BHWWKKJMZTWBAH-IUCAKERBSA-N 266.349 0.129 0 40 CCAB Cn1nccc1C(=O)N[C@@H]1CCc2onc(CO)c2C1 2055729923 CYIJVNMSGDIZBE-MRVPVSSYSA-N 276.296 0.188 0 40 CCAB c1cnc(N2CC3CN(c4ncccn4)CC3C2)nc1 2055771631 NMTVIOZVCOTYLN-UHFFFAOYSA-N 268.324 0.839 0 40 CCAB CN(c1ncccn1)C1CN(c2ccc3nncn3n2)C1 585592820 TXTAMMIXJIHOQZ-UHFFFAOYSA-N 282.311 0.239 0 40 CCAB Cc1ccc(N2CC(C(=O)N3CCOCC3)C2)nc1 2298183953 FFWWADMJTYGADD-UHFFFAOYSA-N 261.325 0.685 0 40 CCAB CC[C@@H](CO)NC(=O)c1nnn(-c2ccc(Cl)cc2)n1 75163621 JDDQUXMXJSZXAE-VIFPVBQESA-N 295.730 0.816 0 40 CCAB C[C@H]1C[C@H]1C(=O)NCCC(=O)NCCCn1cccn1 30872712 RBAQOGJPBZWNQH-NWDGAFQWSA-N 278.356 0.552 0 40 CCAB NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1 40453038 QDFXYCUFNXISNG-UHFFFAOYSA-N 270.354 0.543 0 40 CCAB NC(=O)[C@H]1CN(C(=O)Cc2ccsc2)CCO1 50858428 IWLVCQURFVVWED-SECBINFHSA-N 254.311 0.003 0 40 CCAB COCC(=O)N1CCN(Cc2nnsc2Cl)CC1 40540689 AXFWDXCOOHFWQF-UHFFFAOYSA-N 290.776 0.482 0 40 CCAB NC(=O)CS(=O)(=O)c1ccc(F)c(Cl)c1 40540021 YQRLMPZRUMRHPH-UHFFFAOYSA-N 251.666 0.738 0 40 CCAB COCCN1C[C@H](C(=O)NCc2ccccc2F)CC1=O 32796778 WMZIZWHLVZHVPC-GFCCVEGCSA-N 294.326 0.937 0 40 CCAB CC(C)[C@H](C)NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102402443 CTSWURCRDDZUEP-NARNDRFESA-N 290.363 0.954 0 40 CCAB COc1ccc(C(=O)N2CCNCC2)c(OC)c1 21951662 YLYIGLFJQOHNLD-UHFFFAOYSA-N 250.298 0.749 0 40 CCAB in-vitro CC[C@](C)(NCC(=O)N1CCNC(=O)C1)c1nccs1 72684097 UGIGGANYZBTDTN-ZDUSSCGKSA-N 296.396 0.316 0 40 CCAB CC(C)CNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 4371044 MBEPDFJOOMFBFU-UHFFFAOYSA-N 251.290 0.028 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1O 4403160 VVSWDMJYIDBTMV-LHEWDLALSA-N 282.292 0.194 0 40 CCAB CCN(CCO)C[C@H]1O[C@@H](OC)[C@H]2OC(C)(C)O[C@@H]21 4783600 CHYZIWOSQAFWNE-WISYIIOYSA-N 275.345 0.192 0 40 CCAB Nc1cc(=O)[nH]c(SCC(=O)Nc2ccncc2)n1 6651589 VRWVQLGJUGLGGZ-UHFFFAOYSA-N 277.309 0.478 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(CCO)CC1 47916034 FLEJIURJXMPQJF-UONOGXRCSA-N 283.416 0.291 0 40 CCAB O=S(=O)(c1ccc(Cl)cc1)N(CCO)CCO 1668377 NDDSXZQYXXHXSM-UHFFFAOYSA-N 279.745 0.315 0 40 CCAB COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1 9556751 SMZUHIBYXOKKKH-UHFFFAOYSA-N 292.299 0.966 0 40 CCAB CN(C)C(=O)CNS(=O)(=O)c1cc(F)cc(F)c1 10278198 BDSZIGKBAHYMQJ-UHFFFAOYSA-N 278.280 0.331 0 40 CCAB C[C@H]1CO[C@H](C)CN1C(=O)[C@@H]1CC(=O)N(C2CC2)C1 45449879 UVMRRKDBZGEAEJ-HBNTYKKESA-N 266.341 0.633 0 40 CCAB CCCOc1ccccc1C(=O)N[C@H](CO)C(=O)O 2568425 TZHNWDHTYUDXBQ-SNVBAGLBSA-N 267.281 0.651 0 40 CCAB COc1ccc(CC(=O)N2CCO[C@H](CN)C2)cc1 11887316 SKMVGKAKJIAFEW-CYBMUJFWSA-N 264.325 0.424 0 40 CCAB CN(C)c1ccc(Nc2ccc3nnnn3n2)cn1 12980398 CAZVDKYEUFNFBF-UHFFFAOYSA-N 256.273 0.724 0 40 CCAB CCn1cc(C(=O)Nc2cnn(CC)c2C(N)=O)c(C)n1 2781667 VIDXQMYHHPCHFS-UHFFFAOYSA-N 290.327 0.779 0 40 CCAB C[C@@H](Cc1c(F)cccc1F)NC(=O)c1n[nH]c(=O)[nH]1 49249358 POXYOVQIIQFGLF-LURJTMIESA-N 282.250 0.737 0 40 CCAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)NCCCn1ccnc1 71280587 CHHZZPYZUITKGY-VHSXEESVSA-N 265.313 0.746 0 40 CCAB CCOC(=O)CN(CC(=O)N1CCO[C@@H](C)C1)C1CC1 49573396 QBONETUWZRJJQH-NSHDSACASA-N 284.356 0.261 0 40 CCAB Nc1nnc(SCC(=O)NCC(F)(F)F)s1 9313997 KUZQKIMOXWNCSM-UHFFFAOYSA-N 272.277 0.891 0 40 CCAB NC(=O)c1cccnc1N1CCN(Cc2cccnc2)CC1 69374617 KEJWMPYRIWWYDL-UHFFFAOYSA-N 297.362 0.898 0 40 CCAB O=C([C@@H]1CC(c2cc(F)ccc2F)=NO1)N1CC(O)C1 96467436 OFRRWVBHBFRYTQ-LBPRGKRZSA-N 282.246 0.661 0 40 CCAB C[C@@H](Cn1cccn1)NCC(=O)N1CCO[C@@H](C)C1 69437949 ISDZRYHCUOLHBN-RYUDHWBXSA-N 266.345 0.109 0 40 CCAB COC[C@H](NCC(=O)N1C[C@H](C)O[C@H](C)C1)C1CC1 97049009 VVRNLCDGEQVBQL-LOWVWBTDSA-N 270.373 0.637 0 40 CCAB CC[C@](NC(=O)[C@H]1OCC[C@H]1C)(C(N)=O)C(C)C 97081648 JIUCTPGQZYEEDI-GBIKHYSHSA-N 256.346 0.818 0 40 CCAB Cn1cccc1C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 72268986 YIHFKYOCLBECHD-TZMCWYRMSA-N 277.368 0.696 0 40 CCAB Cc1n[nH]c(C)c1NC(=O)CN[C@H](C)Cn1cccn1 72267745 QOFIUSLBPBITES-SECBINFHSA-N 276.344 0.840 0 40 CCAB CC(C)[C@@H](C(=O)NC[C@H](O)C(F)(F)F)N1CCCC1=O 72311662 UXADPQYSFQHTFQ-WPRPVWTQSA-N 296.289 0.673 0 40 CCAB CC(C)=CC(=O)O[C@@H](C)C(=O)N1CCC[C@@H](C(N)=O)C1 95948031 ZYOYMDGHOYJSAK-WDEREUQCSA-N 282.340 0.608 0 40 CCAB CN(C)CCS[C@H]1CCN(c2cnn(C)c2)C1=O 89755831 SRZXYZCXJGYPOW-NSHDSACASA-N 268.386 0.820 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)NCc1nnc2n1CCC2 89969160 JGFLWZUNMSLJNJ-NSHDSACASA-N 293.371 0.792 0 40 CCAB CCCc1cc(=O)[nH]c(N2CCN(C=O)CC2)n1 22448911 RFTVFAJGBOISSS-UHFFFAOYSA-N 250.302 0.001 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)C(=O)O 218522372 QSYZRGCBUDMZIR-WZRBSPASSA-N 283.349 0.678 0 40 CCAB CCc1nc(NC(=O)CN2C(=O)CNC2=O)sc1C 65796295 QVBHOBKAVUYWIP-UHFFFAOYSA-N 282.325 0.504 0 40 CCAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CNCCO1 43800989 RDTNKWIIZDZRMH-LBPRGKRZSA-N 264.281 0.020 0 40 CCAB O=C(N[C@@H]1CNC[C@@H]2CCCO[C@@H]21)c1ccncc1 306143954 YRUCJVFRVPCENS-XQQFMLRXSA-N 261.325 0.578 0 40 CCAB CN1CCO[C@H](CNCC(=O)N(C)Cc2ccsc2)C1 69617170 TYCIRZMTVHOMOG-CYBMUJFWSA-N 297.424 0.627 0 40 CCAB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218249067 OJHIAMYBXQIIKY-LOWVWBTDSA-N 283.349 0.535 0 40 CCAB CS(=O)(=O)c1cnn(CC(=O)O)c1Br 218306205 XMRAHRQCACIGAH-UHFFFAOYSA-N 283.103 0.134 0 40 CCAB CCOC[C@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 217981713 GRLWOETWXVVROK-NWDGAFQWSA-N 255.339 0.967 0 40 CCAB Cc1nn(C)c2c(=O)n(C)c(NCc3cccnc3)nc12 32651392 RMMQDQGXXIMHCU-UHFFFAOYSA-N 284.323 0.983 0 40 CCAB CC(=O)N1CC(c2nc(C)cc(N3CC[C@H](O)C3)n2)C1 72386884 BVDMGUWQXWYMMQ-LBPRGKRZSA-N 276.340 0.302 0 40 CCAB CC(C)(CNC(=O)[C@H]1CCCO1)N1CCS(=O)CC1 74135570 SYPZZXMUAPRMDX-LLVKDONJSA-N 288.413 0.125 0 40 CCAB O=C(NC1CCOCC1)c1cncc([C@H]2CCCN2)n1 72387072 UNMIETSSOLRZDR-LLVKDONJSA-N 276.340 0.810 0 40 CCAB O=C(CS(=O)(=O)Cc1ccccc1)N[C@@H]1CCCOC1 72389674 WGQORNYPCULNJN-CYBMUJFWSA-N 297.376 0.897 0 40 CCAB O=C1CC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N1 89753701 BVWLTJKUELGTGA-SNVBAGLBSA-N 284.275 0.165 0 40 CCAB CCOc1nnc(CN2CCC(C(N)=O)CC2)s1 49066893 ONKCAXOOKFGVCN-UHFFFAOYSA-N 270.358 0.634 0 40 CCAB COC(=O)c1cc(OC)ccc1OCC(=O)N(C)C 48264649 JGCBJUOVQKTERO-UHFFFAOYSA-N 267.281 0.949 0 40 CCAB CC(=O)N1C[C@@H]2CN(CC(C)C)CCN2[C@](C)(CO)C1 514288330 DEUBQSQEMKREOR-GJZGRUSLSA-N 283.416 0.242 0 40 CCAB biogenic,in-vitro CNC(=O)[C@@H]1C[C@@H]2CCN(Cc3cc(C)on3)C[C@H]2O1 96066198 VHTOKPZJYWOMRP-WCFLWFBJSA-N 279.340 0.708 0 40 CCAB CNC(=O)[C@@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1 96101427 BYKPBMYCJSIIIY-SSDOTTSWSA-N 290.245 0.544 0 40 CCAB COCCN1CC[C@@]2(CCCN(C(=O)CN(C)C)C2)C1=O 96224013 ZYXDYOFHLIBNFD-OAHLLOKOSA-N 297.399 0.036 0 40 CCAB NC(=O)[C@H]1CCCC[C@@H]1NC(=O)COCC(F)(F)F 96453037 WWXVJNZSUGJBRA-YUMQZZPRSA-N 282.262 0.726 0 40 CCAB CCn1cnc(S(=O)(=O)N2CCC(N)CC2)c1 92889720 JAVFMTCQTJXFGP-UHFFFAOYSA-N 258.347 0.015 0 40 CCAB CCOC(=O)C(CCC(C)=O)(NC(C)=O)C(=O)OCC 248341408 YVWRXPVRQYQNRG-UHFFFAOYSA-N 287.312 0.357 0 40 CCAB Cc1nn(C)cc1CCC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257264183 LTGHRKSPHRVWCO-ZFWWWQNUSA-N 293.367 0.413 0 40 CCAB Cc1nc2ccccn2c1CC(=O)N[C@@H]1CCCNC1=O 257206745 BETKPQIUNSONJC-LLVKDONJSA-N 286.335 0.580 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2ccc3ncccc3c2)CCO1 257316145 VEIGAQQQCLZQHV-INIZCTEOSA-N 299.330 0.951 0 40 CCAB CO[C@]1(CCC(N)=O)CCCN(Cc2c[nH]nc2C)C1 585276022 LCXDSJZTXIYGGE-AWEZNQCLSA-N 280.372 0.965 0 40 CCAB COCCNC(=O)N1CCCN(C2CCC2)CC1 824420662 JEQZWKGHACFFRT-UHFFFAOYSA-N 255.362 0.903 0 40 CCAB CCCn1ncc(N)c1C(=O)NC[C@@H]1CCCO1 685936254 MURFMEQWWHTHFM-VIFPVBQESA-N 252.318 0.784 0 40 CCAB CCSc1nnc([C@H]2CCS(=O)(=O)C2)n1C 58240749 CJYUNQODRYZIFD-ZETCQYMHSA-N 261.372 0.829 0 40 CCAB Nc1nc(Cl)c2ccn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2n1 169748262 BZICGWWJWKJNCN-RNJXMRFFSA-N 284.703 0.308 0 40 CCAB in-vitro O=C(N1CCOCC1)N1C[C@@H]2CN(C3CC3)C[C@@H]2C1 585384311 VLBZJVQIWIIZEO-TXEJJXNPSA-N 265.357 0.465 0 40 CCAB CCc1ncc2c(n1)CN(CCCS(N)(=O)=O)CC2 89296049 YRAYYYDAVNVZOI-UHFFFAOYSA-N 284.385 0.076 0 40 CCAB CCC(=O)N1C[C@@H](CC)[C@@H](CN2CCN(C)CC2)[C@H]1CO 1772594884 DHBOAMQIVGVPPI-RBSFLKMASA-N 297.443 0.489 0 40 CCAB CCNC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 5952548 WXSFNFDZDJIJFQ-UHFFFAOYSA-N 274.317 0.728 0 40 CCAB OCCNc1nc(N2CCOCC2)nc2c1SCCC2 13624662 JUEHGGLNDSYRRZ-UHFFFAOYSA-N 296.396 0.756 0 40 CCAB COCCNC(=S)NCc1ccc(C(=O)O)cc1 13813252 HDWRRJMRRJWUML-UHFFFAOYSA-N 268.338 0.995 0 40 CCAB NC(=O)c1c(NC(=O)COCC(=O)O)sc2c1CCC2 17024485 TYOMUKFHACNIDJ-UHFFFAOYSA-N 298.320 0.375 0 40 CCAB O=C(Nc1ccc(-n2cnnn2)cc1)[C@@H]1CCCO1 9254033 GJGDBBKXYKGYQB-NSHDSACASA-N 259.269 0.780 0 40 CCAB Cn1cc(Br)c(C(=O)NN2CCOCC2)n1 2770853 YEYLJPDDRJLGQE-UHFFFAOYSA-N 289.133 0.160 0 40 CCAB C[C@@H]1CN(CC(=O)NC(=O)NC2CCCCC2)CCO1 22474753 NMNLTGIPHNIKPF-LLVKDONJSA-N 283.372 0.866 0 40 CCAB O=C(O)c1ccc(CCNC(=O)[C@@H]2COCCO2)cc1 36908861 VDNMLSMQNOAXLI-LBPRGKRZSA-N 279.292 0.459 0 40 CCAB O=S(=O)(NC[C@@]1(O)CCOC1)c1c(F)cccc1F 178986007 NDCDGJDZKVDBHW-NSHDSACASA-N 293.291 0.395 0 40 CCAB CC(C)CCNC(=O)c1cn(C)cc2c(=O)[nH]nc1-2 42380673 GBANPKWQOLYXEW-UHFFFAOYSA-N 262.313 0.989 0 40 CCAB O=C(NCCCCN1CCCCC1=O)[C@H]1CCCN1 97001980 VNWGOORZNOWJMX-GFCCVEGCSA-N 267.373 0.647 0 40 CCAB Cc1occc1C(=O)NC[C@H]1CCS(=O)(=O)C1 40497143 YPUSJWAHOMASBQ-SECBINFHSA-N 257.311 0.753 0 40 CCAB COc1cccc([C@H]2NC(=O)NC3=C2C(=O)OC3)c1OC 20213794 LYHWSADDJXBVAA-LLVKDONJSA-N 290.275 0.869 0 40 CCAB O=c1cc(CO)nc2ccc(Br)cn12 20283253 FTHCWOHHXOTFAP-UHFFFAOYSA-N 255.071 0.949 0 40 CCAB CCOC(=O)NCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100848542 ZWJZSWBXXLGXBJ-XWLWVQCSSA-N 278.308 0.540 0 40 CCAB COc1cc(N2CCN(c3cnccn3)CC2)ncn1 32523798 QCZJFIXZYHZOJV-UHFFFAOYSA-N 272.312 0.602 0 40 CCAB Cc1ccccc1CCNC(=O)CC[C@H]1NC(=O)NC1=O 32678656 SEWLJFXOEUCWCK-GFCCVEGCSA-N 289.335 0.642 0 40 CCAB C[C@H](Nc1ccc2nnnn2n1)c1nnc2ccccn12 22202761 PIFFSBPPUFFRLN-QMMMGPOBSA-N 281.283 0.735 0 40 CCAB CC(C)NC(=O)NCCNS(=O)(=O)Cc1ccccc1 47575166 HVHWGHKVFXPEOA-UHFFFAOYSA-N 299.396 0.814 0 40 CCAB O=C(NCCO)C(=O)Nc1cccc(Br)c1 3059902 KBRSESSVSXYHGI-UHFFFAOYSA-N 287.113 0.496 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCO2 4504517 CZHARGRFRYPDMH-VIFPVBQESA-N 283.305 0.332 0 40 CCAB CCCNC(=O)NC(=O)Cn1nnc(-c2ccccc2)n1 4549265 QWYUPJPPAABEPP-UHFFFAOYSA-N 288.311 0.576 0 40 CCAB COCCNC(=O)c1cc(C)nc2c1c(C)nn2C 24261322 AMIKZYQXKAPMSE-UHFFFAOYSA-N 262.313 0.961 0 40 CCAB C[C@H](NC(=O)CS(C)(=O)=O)[C@H]1C[C@H]2CC[C@H]1C2 107312480 CCXHPUQZXWWFDO-XWLWVQCSSA-N 259.371 0.972 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1cccs1 35178097 FQBNJQSKFOEMCW-SECBINFHSA-N 296.348 0.642 0 40 CCAB Cc1cnc(CN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)o1 84259365 SOAXKNPFUQJELF-AWEZNQCLSA-N 292.339 0.888 0 40 CCAB O=C(Cn1cncn1)N1CCN(c2ccccc2F)CC1 44817661 FNJBZCQNEXDUGK-UHFFFAOYSA-N 289.314 0.766 0 40 CCAB Cc1ccccc1CC(=O)N[C@H](C)C(=O)N1CCOCC1 58332143 GKIOGPLISQDXQN-CYBMUJFWSA-N 290.363 0.901 0 40 CCAB C[C@H](OC(=O)CCCOc1ccccc1)C(=O)NC(N)=O 2655022 OZMHAIXDZHIMSY-JTQLQIEISA-N 294.307 0.972 0 40 CCAB Cc1n[nH]c(=O)nc1Nc1cc(C(=O)O)cc(C(=O)O)c1 12112594 HAWLDTDJJFZPTP-UHFFFAOYSA-N 290.235 0.613 0 40 CCAB CC(=O)N1CCC(NC(=O)c2cc(C)on2)CC1 49451165 UBSJKPBABMXUCK-UHFFFAOYSA-N 251.286 0.724 0 40 CCAB Cc1ccccc1N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C 13540760 RWUMSWLBBFSPGD-UHFFFAOYSA-N 297.318 0.883 0 40 CCAB Cc1cc(N2CCC[C@H]2C(=O)N2CCOCC2)nc(C)n1 65417162 JVRZLXMHKFUZMT-ZDUSSCGKSA-N 290.367 0.921 0 40 CCAB CN(C)[C@@H](CNC(=O)Cn1cccn1)c1ccco1 65443582 AEPCTTWVLRLFDX-NSHDSACASA-N 262.313 0.895 0 40 CCAB CC1(C)O[C@@H]2CO[C@]3(CO)OC(C)(C)O[C@@H]3[C@@H]2O1 4582406 PSSHGMIAIUYOJF-MFYTUXHUSA-N 260.286 0.377 0 40 CCAB Cn1c(=O)c(S(=O)(=O)CCO)c(O)c2ccccc21 6666587 ZLSDIAQOCSFZAP-UHFFFAOYSA-N 283.305 0.010 0 40 CCAB Cn1cccc1CNCCCSc1nnnn1C 4993828 QZIJVZFWVXPWRN-UHFFFAOYSA-N 266.374 0.821 0 40 CCAB CCNC(=O)c1ccc(N2CCC[C@@H](OC)C2)nn1 91688704 KOMJCBWSRIZZDC-SNVBAGLBSA-N 264.329 0.842 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(c2cc(C)ccn2)C1 92700693 KQWRQMKRVHBYNB-NSHDSACASA-N 269.370 0.908 0 40 CCAB COC[C@@H](O)CNc1nc(N(C)C)cc(C(F)(F)F)n1 72287536 BKQGHBAKUSZKPV-ZETCQYMHSA-N 294.277 0.981 0 40 CCAB CC(=O)N1CCN([C@H]2CN(Cc3ncc[nH]3)C[C@H]2C)CC1 84714539 QMLLFNKYOWHQSG-OCCSQVGLSA-N 291.399 0.394 0 40 CCAB CC(C)NC(=O)CCCC(=O)O[C@H]1CCCNC1=O 95463454 WRLNRXLCSZTIMF-JTQLQIEISA-N 270.329 0.503 0 40 CCAB Cc1cccnc1NC(=O)CSc1nnc(C)n1N 409154143 FXPRNTQZXGOPQF-UHFFFAOYSA-N 278.341 0.735 0 40 CCAB Cn1cc(CNC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)cn1 36610925 AIHLFQDHUTWHFF-RHYQMDGZSA-N 275.308 0.559 0 40 CCAB CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@@H]1C(N)=O 72350932 WNHBNUNGPISMKO-CYBMUJFWSA-N 279.315 0.344 0 40 CCAB CCOC[C@H](O)CN1CCC[C@H](C(=O)N2CCCC2)C1 79099947 WGCZQURPWKONMU-UONOGXRCSA-N 284.400 0.718 0 40 CCAB COc1ccc(S(=O)(=O)NCc2ccc[nH]2)cn1 195326281 QGSIDOVXUASTND-UHFFFAOYSA-N 267.310 0.897 0 40 CCAB NC(=O)c1ccc(N2C[C@@H](C(N)=O)CC2=O)c(Cl)c1 45953363 BNLBTHXIJCFWDQ-ZETCQYMHSA-N 281.699 0.277 0 40 CCAB Cn1c(=O)n([C@@H]2CCNC2)c(=O)c2sccc21 96516027 CYYUGCNYWRSJKB-SSDOTTSWSA-N 251.311 0.296 0 40 CCAB Cc1ccc(S(=O)(=O)c2nnc3ncnn3c2N)cc1 95533216 CWYOSEYAAOBTMW-UHFFFAOYSA-N 290.308 0.243 0 40 CCAB C[C@]1(C(N)=O)CN(Cc2ccc3c(c2)OCCO3)CCO1 257307963 TUWUQRKDOCUUQY-OAHLLOKOSA-N 292.335 0.534 0 40 CCAB Cc1nc(O)cc([C@H]2COCCN2Cc2nccn2C)n1 257262655 LMGRUOOCKACQMY-GFCCVEGCSA-N 289.339 0.798 0 40 CCAB Cc1cc(O)nc([C@H]2CN(c3cnccn3)CCO2)n1 257254346 KCRMGKRLQURZTE-SNVBAGLBSA-N 273.296 0.859 0 40 CCAB Cc1cnc(C(=O)N2CCO[C@@H](c3cccc(N)n3)C2)cn1 257280022 OJDOHSHOUQEWDE-CYBMUJFWSA-N 299.334 0.976 0 40 CCAB COc1cc(N2CCN(CC3(O)CCC3)CC2)ncn1 680864553 GCEGUGKNSRTKIM-UHFFFAOYSA-N 278.356 0.522 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2ccc(OC)nc2)CC1 69969068 QTMMGCZKBLFQCF-CYBMUJFWSA-N 293.367 0.619 0 40 CCAB COc1cccc([C@H](CNC(=O)C(=O)NC2CC2)OC)c1 96390409 RYLZJTXEQVRCEE-ZDUSSCGKSA-N 292.335 0.778 0 40 CCAB O=C(Nc1ccccc1)O[C@@H]1CS(=O)(=O)C[C@H]1O 5900955 VVECKUBWGJZVNX-NXEZZACHSA-N 271.294 0.393 0 40 CCAB COCCNC(=O)CN1CCC(O)(c2ccccn2)CC1 12114494 OOUGIZXXXRJBQO-UHFFFAOYSA-N 293.367 0.128 0 40 CCAB CC(=O)c1c(C)[nH]c(C(=O)N2CCNC(=O)C2)c1C 13001226 IMBLOUGRIKNMEF-UHFFFAOYSA-N 263.297 0.406 0 40 CCAB Cn1cc(NC(=O)CN2CCC[C@@H]2Cn2cccn2)cn1 19658864 GOEHJNUCJXOVSA-CYBMUJFWSA-N 288.355 0.720 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1nccc(C)n1 643576835 BOQFCQPQNJJUQA-CQSZACIVSA-N 292.339 0.282 0 40 CCAB CN1C[C@]2(CCN(Cc3ccccn3)C2)COCC1=O 2037980635 BXEIPBDDEIWCEO-HNNXBMFYSA-N 275.352 0.762 0 40 CCAB Cc1ccc(CC(=O)N[C@H]2CCC(=O)NC2=O)cc1C 89753923 BDLREYWZSZVQPG-LBPRGKRZSA-N 274.320 0.767 0 40 CCAB O=C1C=C(N[C@H]2CCS(=O)(=O)C2)C2(CCCCC2)O1 4629523 FXGYHYMHAZQKCS-JTQLQIEISA-N 285.365 0.907 0 40 CCAB NC(=O)C(=O)NC[C@@H](O)c1cc(-c2ccco2)cs1 1775967899 FZOXGFOOFMJBDD-MRVPVSSYSA-N 280.305 0.643 0 40 CCAB Cc1nnsc1C(=O)Nc1nnc(-c2ccnn2C)o1 38872045 PYUVADLNPXPGJK-UHFFFAOYSA-N 291.296 0.882 0 40 CCAB Cn1c(N2CC(C(F)(F)F)C2)cc(=O)n(C)c1=O 663713136 SCWATBKUDKHYDA-UHFFFAOYSA-N 263.219 0.083 0 40 CCAB COc1ncccc1CNC(=O)CNC(=O)c1ccoc1 30836462 DZWZBBRZVRNZPZ-UHFFFAOYSA-N 289.291 0.729 0 40 CCAB Cc1ccc(C(=O)NCCCN(C)S(C)(=O)=O)cn1 32915113 OPXIFWVBCIEJBS-UHFFFAOYSA-N 285.369 0.401 0 40 CCAB Fc1ccccc1-n1nnnc1SCc1nnn[nH]1 33491602 UROKDCDHXFCDKC-UHFFFAOYSA-N 278.276 0.607 0 40 CCAB CN(Cc1ccn(C)n1)C(=O)c1nn(C)cc1C(=O)O 12397478 LISSCCQZJXKIGT-UHFFFAOYSA-N 277.284 0.124 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCCC1 8971759 OUGQGVWONAYJOO-UHFFFAOYSA-N 273.292 0.312 0 40 CCAB CN1C[C@@H](C(=O)Nc2nnc(C(F)(F)F)s2)CC1=O 78594026 PZHYYMXRLGDXHE-BYPYZUCNSA-N 294.258 0.974 0 40 CCAB CCc1n[nH]c([C@H]2CN(CCn3cncn3)CCO2)n1 78892686 HZMUBORLIHSJNG-SNVBAGLBSA-N 277.332 0.032 0 40 CCAB O=C(NCCOc1cccc(F)c1)N1CCO[C@H](CO)C1 78899161 GRLOHZNNMKMAFV-ZDUSSCGKSA-N 298.314 0.607 0 40 CCAB CCOC(=O)[C@H](COC)[C@H](C(=O)CC)C(=O)OCC 1707725 PZTGQENGIHOALM-MWLCHTKSSA-N 274.313 0.971 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)cc1 2423062 XWSRGYUERJREBU-JTQLQIEISA-N 287.362 0.584 0 40 CCAB CCOC(=O)CN(C)C(=O)[C@@H]1CC(=O)N(C(C)C)C1 42693726 JEFCFJLFUZIOCN-SNVBAGLBSA-N 270.329 0.265 0 40 CCAB CCCNC(=O)CN(C)C(=O)c1cnc(C)cn1 47872905 NCYCGYPLFDWYGI-UHFFFAOYSA-N 250.302 0.383 0 40 CCAB Cc1nc(CN2CCC[C@@H](N(C)[C@H]3CCOC3=O)C2)no1 106929366 IGRWNWIHYBYFNM-NEPJUHHUSA-N 294.355 0.590 0 40 CCAB COCCN1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 107354846 MSQOQGLPKDXZQD-GXTWGEPZSA-N 269.389 0.117 0 40 CCAB CCN1CCO[C@H]2CCN(C(=O)c3cn(C)cn3)C[C@@H]21 108528632 UHMJACVTSQGQEE-STQMWFEESA-N 278.356 0.355 0 40 CCAB CC(C)NC(=O)NC(=O)[C@H](C)N1CCC2(CC1)OCCO2 26935274 FKMWWZBEVLILBO-NSHDSACASA-N 299.371 0.448 0 40 CCAB CS(=O)(=O)N(CC(N)=O)c1ccc(Cl)cc1 22273282 HSZWRMGJSZUOMK-UHFFFAOYSA-N 262.718 0.591 0 40 CCAB O=C(O)[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1 62117272 VPVHUYUGXMKGJM-SECBINFHSA-N 263.249 0.962 0 40 CCAB COc1ccc(N2C(=O)C(=O)N(C)C2=S)cc1 2123048 PASQEXNHCZRALA-UHFFFAOYSA-N 250.279 0.785 0 40 CCAB NC(=O)CN1C(=O)C(=O)N(Cc2ccc(Cl)cc2)C1=O 2243917 MXKYNAHVTFLIMX-UHFFFAOYSA-N 295.682 0.116 0 40 CCAB O=S1(=O)C[C@H]2N[C@H](C(Cl)(Cl)Cl)N[C@H]2C1 100846983 FFZJHLUDZSHHEC-SCDXWVJYSA-N 279.576 0.041 0 40 CCAB CCNC(=O)N[C@H](CC(C)C)c1nnc2n1CCNCC2 67676084 GMNKFXUGPITPKJ-LLVKDONJSA-N 294.403 0.830 0 40 CCAB COc1ccc(-n2nc(C(N)=O)c(O)cc2=O)cc1 13140548 ARIUKBLPJBWGIQ-UHFFFAOYSA-N 261.237 0.046 0 40 CCAB CC1(C)OC[C@@H]([C@H](O)[C@@H](O)[C@H]2COC(C)(C)O2)O1 13408952 ODYBCPSCYHAGHA-JXUBOQSCSA-N 262.302 0.011 0 40 CCAB C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O 13546016 CWLWBMWELZSMPG-CIUDSAMLSA-N 276.285 0.486 0 40 CCAB biogenic O=C(O)[C@@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 49864770 ITMYKCXCEKYRQZ-NSHDSACASA-N 267.256 0.680 0 40 CCAB CN1CCc2ncnc(N(C)CC(=O)N3CCCC3)c2C1 65478985 SRHIDTDLNAMVDW-UHFFFAOYSA-N 289.383 0.523 0 40 CCAB NC(=O)Cn1c(=O)c2ccc(Cl)cc2n2nncc12 4569869 FBGSTCZQPSPOAT-UHFFFAOYSA-N 277.671 0.183 0 40 CCAB NC(=O)NC(=O)CSc1nc(-c2ccccc2F)n[nH]1 9548940 KCEZPAYBBNHDKL-UHFFFAOYSA-N 295.299 0.898 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)Cc1ccc(NC(C)=O)cc1 7648857 KUKWVHMADIHDIC-SNVBAGLBSA-N 291.351 0.828 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@@H]1C[C@@H](C)c2ccccc21 95409338 CAESFPUELDLUTG-BXKDBHETSA-N 282.365 0.900 0 40 CCAB COC(=O)NCCC(=O)NC[C@@H]1COc2ccccc2O1 69808576 XLHRGHPABJEXGZ-SNVBAGLBSA-N 294.307 0.689 0 40 CCAB CC(=O)N[C@@H](C(=O)N[C@@H]1CCc2nccn2C1)C(C)C 97197687 VZTJPZSKYBPCIX-DGCLKSJQSA-N 278.356 0.475 0 40 CCAB CCOC(=O)NCCC(=O)N1CCC(C)(CO)CC1 95941067 BSIDIJVNHKWYQZ-UHFFFAOYSA-N 272.345 0.744 0 40 CCAB Cc1ccc(N2CC[C@@H](C(=O)N3CC(O)C3)C2=O)cc1 89633410 GGIZIHHFOUESHP-ZDUSSCGKSA-N 274.320 0.551 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@H](O)c2ccsc2)no1 56906430 TXMAJTDEUOXFCO-VIFPVBQESA-N 295.320 0.833 0 40 CCAB Cc1cccnc1NC(=O)N[C@@H]1CCS(=O)(=O)C1 42872450 VAVYJQPPJYMIBZ-SECBINFHSA-N 269.326 0.699 0 40 CCAB COC[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218016582 LDGJLRPBPJMXAJ-GRYCIOLGSA-N 255.339 0.541 0 40 CCAB CNc1ccc(C[C@@H]2CCCN(CC(N)=O)C2)nn1 72387245 SBDXZRKXPGPNEW-JTQLQIEISA-N 263.345 0.258 0 40 CCAB N[C@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218003041 HGEDWJUOQXQQMS-ZJUUUORDSA-N 261.730 0.576 0 40 CCAB O=S1(=O)CC[C@H](N(CCO)Cc2cccc(F)c2)C1 72971380 MHQFVDTVKWIRKZ-ZDUSSCGKSA-N 287.356 0.807 0 40 CCAB COc1ccc(N2CC[C@@H](CN)S2(=O)=O)cc1 222541526 DAIDRPLSDFLSHF-NSHDSACASA-N 256.327 0.562 0 40 CCAB COC(=O)[C@H]1C[C@H](O)CN1CCc1csc(C)n1 195578115 CRAXNGJSWKKUNJ-WDEREUQCSA-N 270.354 0.602 0 40 CCAB CNS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 224484688 STPBUNCFIGVQKH-UHFFFAOYSA-N 298.320 0.257 0 40 CCAB Cc1cc(C(=O)NCC(=O)NCc2ccco2)n(C)n1 40757494 JRWSTNNWDHDQRF-UHFFFAOYSA-N 276.296 0.368 0 40 CCAB O=c1ccc(N2CCNCC2)nn1-c1ccccc1 49455973 OEDVRBJXPRQPHX-UHFFFAOYSA-N 256.309 0.642 0 40 CCAB CCn1cc(C(=O)NCC(C)(C)C(=O)OC)cn1 96462326 WGLKCZIJDDVXOJ-UHFFFAOYSA-N 253.302 0.832 0 40 CCAB O=C(Cc1ccc(-n2cnnn2)cc1)NCc1ccccn1 96118298 AUWDVPYGKDEXSU-UHFFFAOYSA-N 294.318 0.916 0 40 CCAB CC(=O)N1CCOC[C@@]2(C1)CN(C1CCOCC1)CCO2 96229522 WLMIMSCFGLZJCQ-OAHLLOKOSA-N 298.383 0.115 0 40 CCAB O=C(N[C@H]1CCc2[nH]c(=O)ccc2C1)c1ccnnc1 96189603 VQVVZTONCIDYNX-NSHDSACASA-N 270.292 0.452 0 40 CCAB N[C@@H]1CCN(c2nccn(-c3cccc(F)c3)c2=O)C1 96530585 AHPAFDODUVCNAY-LLVKDONJSA-N 274.299 0.909 0 40 CCAB C[C@@H](CNS(N)(=O)=O)Oc1cccc(Cl)c1 96428618 KFULSELMQKQTJO-ZETCQYMHSA-N 264.734 0.900 0 40 CCAB O=C([C@H]1C[C@]2(CCCNC2)CO1)N1CCOCC1 96224851 GWGXUSFCMLXYGN-YPMHNXCESA-N 254.330 0.004 0 40 CCAB CCc1nn(C)cc1C(=O)N1CCCC[C@H]1CO 95985668 NNHRXPIURDBXRD-JTQLQIEISA-N 251.330 0.970 0 40 CCAB COc1cccc(CC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)c1 257215964 CSLVRIQTCXFSTB-HOCLYGCPSA-N 291.347 0.990 0 40 CCAB CC(C)Cc1cc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)n(C)n1 257320890 VZBIPYKBTALROE-RAIGVLPGSA-N 281.356 0.233 0 40 CCAB O=C(Nc1nccs1)[C@@H]1CN(c2cncnc2)CCO1 257242960 IEXMYFJCHNAEGA-JTQLQIEISA-N 291.336 0.777 0 40 CCAB Cc1cc(NC(=O)c2ccc(-n3cncn3)nn2)on1 96097848 BJCMUNAITQLRGC-UHFFFAOYSA-N 271.240 0.606 0 40 CCAB CN1C[C@@H](CO)CC12CN(C(=O)c1cccc(F)c1)C2 585093971 UVMZAPRJDSFROB-NSHDSACASA-N 278.327 0.964 0 40 CCAB c1cnc(OC[C@@H]2CCCN(CCn3nccn3)C2)nc1 1775996092 UTFIUKKSMDLMNR-CYBMUJFWSA-N 288.355 0.859 0 40 CCAB CC(=O)C[C@@H]1COCCN1S(=O)(=O)C[C@@H]1CCCO1 96008976 GYHIMYQDMBJJPK-NEPJUHHUSA-N 291.369 0.175 0 40 CCAB COC1(CNC(=O)NCc2nc(C)no2)CCC1 97235935 UDBQZWNSSDNEBS-UHFFFAOYSA-N 254.290 0.746 0 40 CCAB C[C@@H]1CN(Cc2cc(=O)n3ccccc3n2)C[C@@H]1O 95454167 QXMZIUGDCFQYFD-PWSUYJOCSA-N 259.309 0.507 0 40 CCAB CO[C@@H]1CNC[C@@H]1NC(=O)C1(c2ccccc2)CC1 212749845 SANYIDZCFPJGMP-QWHCGFSZSA-N 260.337 0.821 0 40 CCAB Cn1ccc2cc([C@H](O)CNS(C)(=O)=O)ccc21 238818820 CCWDAHLCFIFMHL-GFCCVEGCSA-N 268.338 0.761 0 40 CCAB C[C@@H](OC(=O)CCNC(=O)c1ccco1)C(=O)NC1CC1 12811192 KYORRQULNXWHFW-SECBINFHSA-N 294.307 0.610 0 40 CCAB COC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1F 21518798 KLULZZWWXLROJG-ZETCQYMHSA-N 291.300 0.837 0 40 CCAB COCCN(CCOC)C(=O)[C@@H]1CCc2[nH]cnc2C1 225508281 SUMKUWROSWXAOE-LLVKDONJSA-N 281.356 0.636 0 40 CCAB O=C(CN1CCCc2ccccc21)N1CCNC1=O 9368407 XIZOJAPAXFIBCU-UHFFFAOYSA-N 259.309 0.991 0 40 CCAB COc1ccc(C(=O)N2CC[C@](O)(CN(C)C)C2)cn1 257233900 GRFURBGDMKXDSC-AWEZNQCLSA-N 279.340 0.229 0 40 CCAB COC(=O)c1ccc(CN(CC(N)=O)C(C)C)o1 31345531 BOYVOKSFZKMGSF-UHFFFAOYSA-N 254.286 0.762 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)NCC(=O)C(C)(C)C)C1 72256762 SHKWDBWILNOBAE-LLVKDONJSA-N 268.357 0.976 0 40 CCAB Cn1nccc1CN1CCC2(CCCNC2=O)CC1 108530548 UZDGCVGBBMXKOZ-UHFFFAOYSA-N 262.357 0.912 0 40 CCAB O=C(CNC(=O)c1cccs1)NCCCn1cccn1 30169468 CAJQOCIKTXAVFI-UHFFFAOYSA-N 292.364 0.881 0 40 CCAB COC(=O)c1ccccc1NCC(=O)N1CCNC1=O 30283556 DVLXGBXUZWKMQA-UHFFFAOYSA-N 277.280 0.437 0 40 CCAB O=C1CN(C(=O)c2cc(-c3ccccc3)no2)CCN1 40535431 AARAHZUEFBFKFH-UHFFFAOYSA-N 271.276 0.914 0 40 CCAB C[C@H]1COCCN1C(=O)c1ccc(S(C)(=O)=O)cc1 40509754 SPTBYQPSLLDDND-JTQLQIEISA-N 283.349 0.951 0 40 CCAB O=c1c(NCc2ccccc2)c(N2CCOCC2)c1=O 101656833 KWXINXIWHAAIPO-UHFFFAOYSA-N 272.304 0.731 0 40 CCAB Cc1cc(NC(=O)[C@H](C)Sc2nncn2N)no1 32776190 PNCXYUBBBXEWMI-LURJTMIESA-N 268.302 0.408 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2ccncc2)N2N=CNC2=N1 71281 RJTOZNKQVTXOCY-SNVBAGLBSA-N 256.269 0.100 0 40 CCAB CCOC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(CC(C)C)C(=O)[C@H]13)O2 488896 QERANWHZFLNWOH-MCYUEQNJSA-N 279.336 0.988 0 40 CCAB biogenic C[C@@H]1CCCCN1C(=O)CS(=O)(=O)C[C@@H]1CCCO1 78306749 SOXHUPJQMWCCPW-NEPJUHHUSA-N 289.397 0.981 0 40 CCAB Cc1nnc(SC[C@H](O)COCCO)s1 2409251 OXBBWNQVAFZHIU-SSDOTTSWSA-N 250.345 0.308 0 40 CCAB CCNC(=O)N1CCN(C(=O)Cc2cccc(N)c2)CC1 52923289 QULAAJRGZBNOIR-UHFFFAOYSA-N 290.367 0.685 0 40 CCAB CCN1C[C@H](C)[C@@H](NS(=O)(=O)[C@@H](C)COC)C1 107059068 AHFCFONYKFUBAL-DCAQKATOSA-N 264.391 0.281 0 40 CCAB Cc1cccc(C)c1OCC(=O)N1CCO[C@H](C(=O)O)C1 43702098 BQQHYFJGXHMXOU-LBPRGKRZSA-N 293.319 0.994 0 40 CCAB Cc1cc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)no1 44457229 JRNBPKYTAOFXNO-QMMMGPOBSA-N 258.299 0.148 0 40 CCAB NC(=O)c1cccc(C(=O)NCCNc2cnccn2)c1 48248047 YRWHPUIFYUBYCN-UHFFFAOYSA-N 285.307 0.417 0 40 CCAB Cc1cc(N2CCC[C@@H](NS(C)(=O)=O)C2)nc(C)n1 48251806 SVTKHUQEZVXDKK-LLVKDONJSA-N 284.385 0.611 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]2[C@@H]2[C@@H]1[C@H]1C=C[C@H]2CC1 101050116 DOOUAZUNWYDYSF-PYZHKEBXSA-N 259.309 0.676 0 40 CCAB COC[C@@H](C)NC(=O)[C@H]1CC(=O)N(CC(C)C)C1 58312382 GHIKKDHHVDJOKY-MNOVXSKESA-N 256.346 0.642 0 40 CCAB O=C(O)COc1ccccc1CNCCCNCCO 62718526 BTYXWDINYQXPCH-UHFFFAOYSA-N 282.340 0.212 0 40 CCAB C[C@@H](NC(=O)CS(C)(=O)=O)c1ccc2c(c1)OCCO2 46138719 IQKABSGDCJGBKO-SECBINFHSA-N 299.348 0.680 0 40 CCAB Cc1cn2nc(Sc3nnnn3C)sc2n1 48343113 KGYQSVYFVXHMRB-UHFFFAOYSA-N 253.316 0.774 0 40 CCAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccccc1F 11905179 QDIFWUDLQQMXSF-UHFFFAOYSA-N 277.255 0.705 0 40 CCAB CC(C)CN1C[C@@H](C(=O)Nc2ccn(C)n2)CC1=O 29779355 ZAAWOJJLEYAKLX-JTQLQIEISA-N 264.329 0.863 0 40 CCAB C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1F 12978207 YJBBWPQJDVGXBS-VIFPVBQESA-N 291.282 0.553 0 40 CCAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cccnc1 13003499 GTBJRBIUALVDQW-UHFFFAOYSA-N 288.307 0.981 0 40 CCAB Cc1n[nH]c(C)c1NC(=O)NC1CCN(CC(N)=O)CC1 65405943 ONQZRQVSXXPZPS-UHFFFAOYSA-N 294.359 0.098 0 40 CCAB COCCn1ccc(NC(=O)c2cn3cccnc3n2)n1 69418743 AEDCMTBQPDXLFA-UHFFFAOYSA-N 286.295 0.825 0 40 CCAB COCCN(Cc1ccc(C(=O)OC)cc1)[C@H](C)C(N)=O 69581657 XXLFYYGRAXPSLY-LLVKDONJSA-N 294.351 0.795 0 40 CCAB NC1=NC(=O)[C@@H]([C@@]2(O)C(=O)Nc3ccc(Cl)cc32)S1 17878484 OLCBRCKUMGFJMV-WRWORJQWSA-N 297.723 0.436 0 40 CCAB CCOCCN1CCN(Cc2noc(C)n2)C[C@@H]1C 69706734 HYIJHFBIQKTIOU-NSHDSACASA-N 268.361 0.921 0 40 CCAB COC(=O)C1CCN(C(=O)Cn2ccc(C)cc2=O)CC1 69895359 FODVJCKJFHEXIA-UHFFFAOYSA-N 292.335 0.568 0 40 CCAB CC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@@H]1CCc2nccn2C1 72278627 IAMDHHGBMKELEF-WDEREUQCSA-N 299.396 0.526 0 40 CCAB CNC(=O)[C@H](C)Sc1nnnn1-c1ccc(O)cc1 9995912 AXPFUMUUQFLYEP-ZETCQYMHSA-N 279.325 0.595 0 40 CCAB CCn1nc2c(cc1=O)CN(Cc1nnc(C)o1)CC2 76063866 PHZRBGURUOYNQO-UHFFFAOYSA-N 275.312 0.513 0 40 CCAB CC(C)(CO)NS(=O)(=O)c1ccc(Cl)c(N)c1 35599460 ATLSLEHXIIRBAY-UHFFFAOYSA-N 278.761 0.971 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)NCc1ccco1 409385233 GWGDCKMYIXKSBO-PUHVVEEASA-N 277.276 0.940 0 40 CCAB COc1ncccc1C(=O)NCCn1ncccc1=O 38510266 RRCPPKHZDQUAQM-UHFFFAOYSA-N 274.280 0.077 0 40 CCAB COc1ccc(C(=O)N2CC[C@H](O)C2=O)cc1O 33886034 VUOZPAGAAMBEGM-QMMMGPOBSA-N 251.238 0.134 0 40 CCAB c1cnc(-n2ncc3c(N[C@@H]4CCOC4)ncnc32)nc1 188887004 BHNMKIJFMLYPAK-SECBINFHSA-N 283.295 0.806 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCN1CCOCC1 35880505 CDHBARZVCPOXLR-MPZDIEGVSA-N 276.336 0.126 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2cncs2)CCN1C(C)C 72368442 URRDYVDECMMQAW-JTQLQIEISA-N 296.396 0.424 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)COC 218029071 WTTSKPVGLLSZHS-XQQFMLRXSA-N 269.366 0.931 0 40 CCAB CN(C)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 225729747 AIOOZMZYRQZWAE-UHFFFAOYSA-N 292.386 0.773 0 40 CCAB COc1nccnc1O[C@@H]1CCN(C(=O)c2ccno2)C1 225805735 HQECYESLBJBCTO-SECBINFHSA-N 290.279 0.767 0 40 CCAB NC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 40538123 XJKWBFBZNONYJV-UHFFFAOYSA-N 266.278 0.693 0 40 CCAB CN(C)Cc1cnc2n1CCN(C[C@@H]1CCOC1)CC2 96196817 GTPIUPYBZBJXOC-ZDUSSCGKSA-N 278.400 0.839 0 40 CCAB CC[C@H](C)[C@@H](Nc1cnn(C)c(=O)c1Cl)C(N)=O 95975048 KUMMGIHZYGFHDR-IMTBSYHQSA-N 272.736 0.746 0 40 CCAB CN1CCC(N(C(=O)[C@H]2CNCCO2)C2CC2)CC1 19746256 GUCPYRHOMJMISB-CYBMUJFWSA-N 267.373 0.060 0 40 CCAB Cn1ccnc1S(=O)(=O)N1C[C@H]2C[C@H]1CS2 585149393 NEFLXKWQNZAADL-JGVFFNPUSA-N 259.356 0.299 0 40 CCAB Cn1ccc(C(=O)Nc2nnc(-c3ccno3)o2)n1 11695558 BVEDLLAZEVBWBK-UHFFFAOYSA-N 260.213 0.710 0 40 CCAB O=C(N[C@H]1CN[C@H](C(=O)O)C1)OCc1ccccc1 39952266 VCZIKOUKWSDDIU-MNOVXSKESA-N 264.281 0.728 0 40 CCAB CNC(=O)CN(C)C(=O)/C=C/c1ccc(C(=O)NC)cc1 40069666 JMARFAAUZDKIOO-RMKNXTFCSA-N 289.335 0.264 0 40 CCAB C[C@H]1CN(C(=O)CN(CCO)Cc2ccccc2)CCO1 50515412 HHFBRHYOFITIPG-AWEZNQCLSA-N 292.379 0.728 0 40 CCAB COC(=O)c1ccc(=O)n(CC(=O)NCC(F)(F)F)c1 22322778 FERBDYWSCAXLJD-UHFFFAOYSA-N 292.213 0.313 0 40 CCAB O=C(NCCO)c1cccnc1OCC(F)(F)F 97175791 UOYVAXUDXAMQDU-UHFFFAOYSA-N 264.203 0.745 0 40 CCAB CNC(=O)CN(CCc1ccccc1C)CC(=O)NC 47613966 LKEMGJXXMLUJFH-UHFFFAOYSA-N 277.368 0.332 0 40 CCAB COC(=O)/C=C/C(=O)N[C@@H](O)C(Cl)(Cl)Cl 1733710 DPHHDAOPRCIKPL-SZKDQXIBSA-N 276.503 0.520 0 40 CCAB Cc1nnc(SCC(=O)NC2CCCCC2)n1N 3486547 BBLKJZXPFHPJSB-UHFFFAOYSA-N 269.374 0.841 0 40 CCAB O=C(O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O 3175549 CWAGPBPLOYGROC-SNVBAGLBSA-N 265.265 0.663 0 40 CCAB endogenous,in-vitro CN1CCO[C@H](CNC[C@@H](O)COCc2ccco2)C1 106908589 ULJDXKXUQHIVLH-TZMCWYRMSA-N 284.356 0.077 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)N2CCC[C@@H](C)C2)n(C)c1 25441481 RIFDYTLYVXOYSM-SNVBAGLBSA-N 299.396 0.805 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2S(=O)(=O)Cc2ccccc2)N1 107816376 COBQPTUZQUVLEJ-VXGBXAGGSA-N 280.349 0.479 0 40 CCAB CNC(=O)CCS(=O)(=O)Cc1ccc(F)cc1 36396382 JBVXLNSYUKJIKK-UHFFFAOYSA-N 259.302 0.877 0 40 CCAB CS(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1 36379746 QVDXQKUCAQANJT-UHFFFAOYSA-N 252.288 0.633 0 40 CCAB in-vitro COc1ccccc1-n1c(=O)n2n(c1=O)CCCC2 36559101 VMODFDRSAUSMDZ-UHFFFAOYSA-N 261.281 0.603 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]6(CC=CC[C@]516)[C@H]2[C@@H]43 104287417 WDYAGNOENDYYHH-KTFNXJFZSA-N 269.304 0.286 0 40 CCAB COCC(=O)Nc1cccc(NCC(=O)NC2CC2)c1 29936980 WHTYLSRJJMYFGT-UHFFFAOYSA-N 277.324 0.962 0 40 CCAB Cc1ccc(-n2nnnc2S[C@H](C)C(N)=O)cc1 3498861 NMALCABHTYJQBN-MRVPVSSYSA-N 263.326 0.937 0 40 CCAB Cn1nnc2cc(C(=O)Nc3ccnc4ncnn34)ccc21 96005841 SPONPMLVRJDNCV-UHFFFAOYSA-N 294.278 0.658 0 40 CCAB CN(C[C@@H]1CCCC[C@H]1O)C(=O)Nc1ncnn1C 97233173 WRLYFCBQLXDISB-VHSXEESVSA-N 267.333 0.830 0 40 CCAB CCCCn1c(SCC(=O)NCC)n[nH]c1=O 14247869 XNJHFCMOTOGFDZ-UHFFFAOYSA-N 258.347 0.600 0 40 CCAB CC1=NN(C(=O)Cn2cc(C)cn2)[C@@](O)(C(F)F)C1 6790130 KLSHBXSMQKOREL-NSHDSACASA-N 272.255 0.753 0 40 CCAB COCCN1CC2=C(C1=O)[C@H](c1ccccc1)NC(=O)N2 4854629 BNGXRIAGJDJPSB-ZDUSSCGKSA-N 287.319 0.783 0 40 CCAB C[C@](O)(CNS(=O)(=O)c1c(F)cccc1F)C(=O)O 90276717 FZTSRXZTPPKKHH-JTQLQIEISA-N 295.263 0.079 0 40 CCAB FC(F)(F)COCCN[C@@H]1CCc2ncnn2C1 69621038 ZDXUGKBBRTUQQX-MRVPVSSYSA-N 264.251 0.761 0 40 CCAB Cc1cnn([C@H](C)[C@@H](C)NCCCNS(C)(=O)=O)c1 71882191 ZUBKQTSSDCZYOG-VXGBXAGGSA-N 288.417 0.670 0 40 CCAB CNC(=O)[C@H](C)Sc1nnnn1-c1ccccc1 9995905 BEGCAEOWFZQJPV-QMMMGPOBSA-N 263.326 0.889 0 40 CCAB C[C@H](NC(N)=O)C(=O)N1CCc2ccc(F)cc21 75126227 VQBWRCQETZTMRZ-ZETCQYMHSA-N 251.261 0.772 0 40 CCAB c1cc(N2CCN(Cc3nnnn3C3CC3)CC2)ccn1 89884969 XHUSUBJGWXUMNA-UHFFFAOYSA-N 285.355 0.725 0 40 CCAB Cn1cc(S(=O)(=O)NC[C@@H](O)c2cccs2)cn1 206715973 QWTHRNWCBVVWLA-SECBINFHSA-N 287.366 0.494 0 40 CCAB COc1ccc(NC(C)=O)cc1NC(=O)NCCO 42875005 HUCUDJAWVWUXPB-UHFFFAOYSA-N 267.285 0.767 0 40 CCAB Cc1cc(=O)n(CC(=O)Nc2nc(C)cs2)cn1 36703717 QHQGWGMWKVWEJN-UHFFFAOYSA-N 264.310 0.955 0 40 CCAB COc1ccc(CN2C(=O)[C@@H](OC)[C@H]2C(=O)O)cc1 218312123 BDDZTBNRXAPLHT-QWRGUYRKSA-N 265.265 0.506 0 40 CCAB O=C1C[C@@H](NC(=O)CSc2ccc(F)cc2)CN1 70640709 HXHALDMQLLAEFZ-SECBINFHSA-N 268.313 0.923 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](CN)[C@@H]1c1ccc2c(c1)OCO2 218134512 WBZVGYFMHCTZCN-ZHAHWJHGSA-N 269.322 0.501 0 40 CCAB CN(C)[C@@](C(=O)O)(c1ccccc1)[C@H]1CCS(=O)(=O)C1 72210156 CMDOSJWACNQRCU-JSGCOSHPSA-N 297.376 0.963 0 40 CCAB Cc1nn(C)c(CO)c1I 87493513 FBUYLCVUXNTMHH-UHFFFAOYSA-N 252.055 0.825 0 40 CCAB COc1ccc(CCNC(=O)NC[C@@]2(O)CCOC2)cc1 179465230 FJCVBKSZGOJQNZ-HNNXBMFYSA-N 294.351 0.688 0 40 CCAB CNC(=O)N1C[C@@H]2CCN(C(C)C)C(=O)[C@]2(F)C1 96261737 ZMRNKUWQMFYXGW-CABZTGNLSA-N 257.309 0.607 0 40 CCAB Cc1cc(CC(=O)N2[C@H](C)CN(C)C[C@H]2C)n[nH]1 95440471 HGKUBQLIVHRHHM-GHMZBOCLSA-N 250.346 0.812 0 40 CCAB CCOC(=O)CC1(C)N2CC3(C)CN1CC(C)(C2)C3=O 96448093 RPEQRBKDDHIJOC-UHFFFAOYSA-N 280.368 0.882 0 40 CCAB biogenic COCCN1CC[C@H]2CN(CC3CC3)C[C@@H]2C1=O 96054621 QYRZJWPUHRTYMO-STQMWFEESA-N 252.358 0.823 0 40 CCAB N[C@H]1CCN(c2nccn(Cc3ccccc3)c2=O)C1 96530599 CXTAYNLRMUVCLL-ZDUSSCGKSA-N 270.336 0.829 0 40 CCAB O=C(O)[C@]12[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@H]3[C@@]1(Br)C41OCCO1 252470076 ZGOHSJGPNWPPHD-NNPSJMEXSA-N 299.120 0.699 0 40 CCAB CN1C(=O)CO[C@@H]2CCN(C(=O)CC3CC3)C[C@@H]21 257340533 ZGPDEQIVCXNXDP-WDEREUQCSA-N 252.314 0.245 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)Cc2cccnc2)[C@H]1O 257289042 PWSLGRODLTZGTN-YRGRVCCFSA-N 264.325 0.621 0 40 CCAB CN(C(=O)CC1CCOCC1)[C@@H]1CCC[C@@H](O)[C@@H]1O 257340703 ZHFWCXGTXODHPG-YRGRVCCFSA-N 271.357 0.536 0 40 CCAB CCCS(=O)(=O)N1CC2(C[C@H](OC)CCO2)C1 575404912 PNHPHGRTSAXFIU-SNVBAGLBSA-N 263.359 0.606 0 40 CCAB O[C@@H]1[C@H](O)COC[C@H]1CNCc1cc2ccccc2[nH]1 585286061 IKFHKBNUTVHEML-DFBGVHRSSA-N 276.336 0.626 0 40 CCAB CS(=O)(=O)NC[C@H]1CN(C2CCC2)Cc2ccnn21 585111502 BXOKLVSWCNKEIM-LBPRGKRZSA-N 284.385 0.342 0 40 CCAB CC(=O)N[C@@H]1CCOC2(CCN(C3COC3)CC2)C1 1615154953 KUJIELOCNDTCJL-GFCCVEGCSA-N 268.357 0.535 0 40 CCAB CCOC(=O)CCN(CCC(=O)OCC)N(C)C 19167386 OZTICYGAENLMMM-UHFFFAOYSA-N 260.334 0.671 0 40 CCAB Cc1ncc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2C)n1C 19287328 OWHIFLKUERAHCP-SCDSUCTJSA-N 264.373 0.368 0 40 CCAB O=C(NCCN1CCNCC1)c1ccc(Cl)cc1 19364923 HKFCNOWIMGYFIH-UHFFFAOYSA-N 267.760 0.975 0 40 CCAB COc1ccccc1S(=O)(=O)N1CCN(C)CC1 15043220 RKWMLAIGNJPYIP-UHFFFAOYSA-N 270.354 0.631 0 40 CCAB CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC 19936687 WEATWEXUQVMKNO-UHFFFAOYSA-N 270.310 0.913 0 40 CCAB Cc1ccnc2nc(C(=O)OC[C@H]3CCCO3)nn12 24502409 BDVJJESDEXECIO-SECBINFHSA-N 262.269 0.769 0 40 CCAB CC(C)C(=O)N1CCC2(C1)CN(C(=O)C1CC(O)C1)C2 1565549743 BETDYZZKWQOGFG-UHFFFAOYSA-N 280.368 0.474 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)[C@@H](O)[C@@H]23)cc1 100223987 NWHLNXDPGKNJEM-SZZQBSIJSA-N 277.276 0.530 0 40 CCAB Cc1noc(CNS(=O)(=O)c2ccccc2)n1 42383340 BOUGQHDJGVIGAR-UHFFFAOYSA-N 253.283 0.857 0 40 CCAB CSCC[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O 4557162 PBOUVYGPDSARIS-DTWKUNHWSA-N 262.375 0.682 0 40 CCAB endogenous,in-man COC(=O)CCN1CCN(c2ncccn2)CC1 20303568 WBFOPADBIKYCTA-UHFFFAOYSA-N 250.302 0.162 0 40 CCAB Cc1nc(C)c(CC(=O)NCC(F)(F)F)c(=O)[nH]1 31277628 HPAWAPHYCFZEIZ-UHFFFAOYSA-N 263.219 0.608 0 40 CCAB CC(C)c1noc(CCC(=O)N(C)CC(=O)NC2CC2)n1 40516147 KKFCSWXHAXFZJF-UHFFFAOYSA-N 294.355 0.863 0 40 CCAB COc1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1 81700 YLNZXVFVJCUJEC-UHFFFAOYSA-N 275.282 0.067 0 40 CCAB CN(CCC(=O)NCc1ccccc1Cl)CC(N)=O 47496110 DGJDVEGACVTSGC-UHFFFAOYSA-N 283.759 0.763 0 40 CCAB COCCNC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 47614657 ZICQXTZLWGGVNW-LLVKDONJSA-N 277.324 0.193 0 40 CCAB CCNc1ncc2nc(C(=O)OCC)c(=O)n(CC)c2n1 1628383 DUDINGOUJXFVDD-UHFFFAOYSA-N 291.311 0.815 0 40 CCAB CCOC(=O)CN(C)C(=O)c1ccnc(N(C)C)c1 42694318 ZDHZCXPEIQMKCD-UHFFFAOYSA-N 265.313 0.783 0 40 CCAB O=C1CN(C(=O)NCC2(c3ccccc3)CC2)CCN1 54952043 CRXBRTIYDIQSBA-UHFFFAOYSA-N 273.336 0.860 0 40 CCAB CN1C[C@H](NC(=O)NCCc2ccccc2)CC1=O 58162865 RNRBMMVXJBMINW-GFCCVEGCSA-N 261.325 0.759 0 40 CCAB CCNC(=O)CN(CC)C(=O)Cc1ccc2c(c1)OCO2 58196442 YVLNVUXXSFPEQG-UHFFFAOYSA-N 292.335 0.942 0 40 CCAB Cc1cc(=O)c(C(=O)NC[C@H](C)O)nn1-c1ccccc1 97178624 FGDDNUQLDUIBPU-NSHDSACASA-N 287.319 0.652 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1CCCn1cncn1 58312786 NWHBVIQUJNORSN-AWEZNQCLSA-N 285.351 0.580 0 40 CCAB CCOc1ccc(C(=O)N[C@H](C)CN2CCOCC2)cn1 45060086 WAUOGYYUXKBVIC-GFCCVEGCSA-N 293.367 0.931 0 40 CCAB Cc1cccnc1NC(=O)NC[C@H]1CCS(=O)(=O)C1 45676070 MEVRVZQVZSTKLM-SNVBAGLBSA-N 283.353 0.946 0 40 CCAB COc1ccc(CN2C(=O)[C@@H]3C(C)=NN[C@H]3C2=O)cc1 100950041 VROMSUKUYRSOCA-VXGBXAGGSA-N 273.292 0.528 0 40 CCAB CS(=O)(=O)NCCN1CC[C@H]2OCCC[C@@H]2C1 95971037 OJIUFYQIVARVHC-GHMZBOCLSA-N 262.375 0.037 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@@H]1CCCOC1 48673572 BENXLOHZKXHABX-JTQLQIEISA-N 274.342 0.996 0 40 CCAB C[C@@H](NC(=O)CCNS(C)(=O)=O)c1cccs1 49083155 ODRKZBBXJCICPR-MRVPVSSYSA-N 276.383 0.865 0 40 CCAB C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C1CC1 49019440 UEYAVGMKBUJKFR-SECBINFHSA-N 296.348 0.826 0 40 CCAB Cn1cnc2c(N3CCC(C(=O)O)CC3)ncnc21 4243440 YDBDETMDSMENCT-UHFFFAOYSA-N 261.285 0.664 0 40 CCAB NC(=O)C1CCN(C(=O)c2n[nH]c3ccccc23)CC1 5269201 LQNXNMDAGDFNBS-UHFFFAOYSA-N 272.308 0.900 0 40 CCAB C/C=C/C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 5417213 LVZYJIBRXXIVEX-DUXPYHPUSA-N 298.320 0.392 0 40 CCAB COC(=O)CN1CCN(c2ncccc2F)CC1 84483365 GOJYVROHVVOWAS-UHFFFAOYSA-N 253.277 0.516 0 40 CCAB CN(C)C(=O)CN(C)C(=O)CNC(=O)c1cccs1 8096442 RPYXOJWUURGYPC-UHFFFAOYSA-N 283.353 0.025 0 40 CCAB O=C(CN1CSCC1=O)NCc1ccc(F)cc1 8136580 QZFPAMOQWOZZHG-UHFFFAOYSA-N 268.313 0.975 0 40 CCAB Cc1ccccc1CNC(=O)CCNS(C)(=O)=O 69350556 YMELBZQXXKNWHL-UHFFFAOYSA-N 270.354 0.551 0 40 CCAB CN(C)S(=O)(=O)c1ccc(N2CCOC2=O)cc1 83852222 BRTQHKBBWMFUFY-UHFFFAOYSA-N 270.310 0.894 0 40 CCAB O=C(CCn1ccccc1=O)N[C@H]1CCCC[C@H]1C(=O)O 70525355 RLYRVSXOKDIECS-NEPJUHHUSA-N 292.335 0.998 0 40 CCAB COc1cccc(N(CC(=O)N(C)C)S(C)(=O)=O)c1 22273370 XQBDYNKIADDRKU-UHFFFAOYSA-N 286.353 0.549 0 40 CCAB COC(=O)c1oc(CN2CCNC(=O)C2)cc1C 43801577 SESHMDBXYKFKPZ-UHFFFAOYSA-N 252.270 0.306 0 40 CCAB CC(C)(C)OC(=O)N[C@]1(CN)C[C@@H]1S(C)(=O)=O 217959165 QDPBUPFHJMKGPK-XVKPBYJWSA-N 264.347 0.026 0 40 CCAB CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 72368797 OZBQUUHOCLAMRH-SNVBAGLBSA-N 283.353 0.228 0 40 CCAB CC(C)(C)n1cc(S(=O)(=O)NCC(=O)O)cn1 72226258 OPDXJGPYIHEQBC-UHFFFAOYSA-N 261.303 0.001 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](N)C(=O)OCC)c1C 31947345 UMSSHFZUEJHCQM-SNVBAGLBSA-N 296.323 0.881 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc2c(c1)OCO2 218149900 BWXFFAYEROOJEF-SDDRHHMPSA-N 269.322 0.643 0 40 CCAB Cc1nnsc1C(=O)N1CCC[C@H](C(=O)NC2CC2)C1 226745648 TYXRZGZUESSBFY-VIFPVBQESA-N 294.380 0.977 0 40 CCAB COCCNC(=S)N1CCN(Cc2ccccn2)CC1 225225941 OBQPNHIUWCDMDG-UHFFFAOYSA-N 294.424 0.720 0 40 CCAB CC[C@]1(C)CN(C(=O)N[C@H](C)Cn2cncn2)CCO1 195574781 BBDZBOLIYFBFQZ-DGCLKSJQSA-N 281.360 0.877 0 40 CCAB O=S(=O)(NCCn1nccn1)c1ccccc1Cl 238949113 WSENQUSPLVQAND-UHFFFAOYSA-N 286.744 0.910 0 40 CCAB CN(C)[C@@H]1CCN(C(=O)c2cccn2C)[C@@H](C(=O)O)C1 96068944 IRICEMHQXNCVOQ-ZYHUDNBSSA-N 279.340 0.645 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2ccnn2C(C)C)CCO1 257272686 NDKVIMMWCVDRHM-AWEZNQCLSA-N 294.355 0.441 0 40 CCAB CC(=O)N(C)[C@H]1CCOC2(CCN(CC(=O)O)CC2)C1 257261749 LIRACIOKRGVVLJ-LBPRGKRZSA-N 284.356 0.563 0 40 CCAB Cc1nonc1CSc1nnc2nc(O)cc(N)n12 256028108 UDYFTOUBKZBSST-UHFFFAOYSA-N 279.285 0.396 0 40 CCAB Cn1cc(C(=O)N2CC[C@@H](c3cc[nH]n3)C2)ccc1=O 257339982 ZEAOZPBPMZWGMT-SNVBAGLBSA-N 272.308 0.738 0 40 CCAB CN(Cc1cn(C)nn1)S(=O)(=O)Cc1ccccc1 534132711 OGSOIBQWMCOXLP-UHFFFAOYSA-N 280.353 0.777 0 40 CCAB COCCNC(=O)NC[C@H](O)c1ccc(N(C)C)cc1 90611969 KQIOQCXHUVVVPV-ZDUSSCGKSA-N 281.356 0.732 0 40 CCAB COc1ccnc(N2CCC[C@@H](NC(=O)C3CC3)C2)n1 1058097261 VOHHPIKIKJGHAP-LLVKDONJSA-N 276.340 0.980 0 40 CCAB CC(C)CNC(=O)C(=O)NCC[C@@H](O)c1ccccc1 85436503 CHNZINJPPLYJAD-CYBMUJFWSA-N 278.352 0.999 0 40 CCAB CN1C(=O)CN(C2CCN(C(=O)c3ccno3)CC2)C1=O 828283855 ASJAGHCDXIBQEF-UHFFFAOYSA-N 292.295 0.173 0 40 CCAB COC1=C(OS(=O)(=O)O)C=C[C@@H](/C=C/C(=O)O)C1 1569985968 WOTQMKXJVSOZLO-MZTFZBDOSA-N 276.266 0.881 0 40 CCAB CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O 12359572 OHQXZMNJROMWMW-RKDXNWHRSA-N 273.285 0.870 0 40 CCAB CCN1CCN(C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)CC1 17008320 HZXBQHDDJXYSRI-XQHKEYJVSA-N 280.368 0.897 0 40 CCAB CCn1ccc([C@@H]2C(C(N)=O)=C(C)Nc3ncnn32)n1 17007149 HXTKJYZASLBMNJ-SNVBAGLBSA-N 273.300 0.269 0 40 CCAB CN1CCc2nc(N)c(C(=O)NC3CCOCC3)cc2C1 19700647 VXYJMSQZYHTVKM-UHFFFAOYSA-N 290.367 0.561 0 40 CCAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1C(C)C 4940264 VUECBDAOSWHIRR-UHFFFAOYSA-N 275.312 0.576 0 40 CCAB O=C(O)CNC(=O)c1cccc(NC(=O)C2CC2)c1 237930296 CMQOGZBNOIKWMI-UHFFFAOYSA-N 262.265 0.850 0 40 CCAB O=C1[C@@H](N2CCC(n3nccn3)CC2)CCN1C1CC1 1888834394 GGKLHZQJGXKEIX-ZDUSSCGKSA-N 275.356 0.678 0 40 CCAB O=C([C@@H]1CN(c2ncccn2)CCO1)N1CCSCC1 1888835048 JAKNYQCXOSLUSS-NSHDSACASA-N 294.380 0.257 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)NCC1CC1 24341546 INYXCOFUJXWLRM-UHFFFAOYSA-N 258.281 0.318 0 40 CCAB CC(C)OC[C@H](O)CN1CCN(c2ccccn2)CC1 1469607 NWIIALRHJLBOBS-CQSZACIVSA-N 279.384 0.990 0 40 CCAB O=C(CN1CCC(O)CC1)NCc1ccc(F)cc1 23993140 UUBFXVGLDDTLIL-UHFFFAOYSA-N 266.316 0.899 0 40 CCAB NC(=O)COc1cccc(NC(=O)C2(C(=O)O)CC2)c1 262277308 VZAZWNITLCMJBC-UHFFFAOYSA-N 278.264 0.354 0 40 CCAB CCOC(=O)N1CCN(c2nccn3c(C)nnc23)CC1 238944722 WIIPZZZVSXJNHU-UHFFFAOYSA-N 290.327 0.711 0 40 CCAB O=S(=O)(c1cc(F)c(F)cc1F)N1CC[C@@H](O)C1 95433003 DRIDVWNSPDVPJX-ZCFIWIBFSA-N 281.255 0.859 0 40 CCAB CN1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1=O 1565548411 ZAGOQEMENAHWSF-GFCCVEGCSA-N 280.353 0.623 0 40 CCAB O=C(O)c1ncn2c1CC[C@@H](C(=O)NCC1CC1)C2 2055713549 FBLLDQZZKBPELC-SECBINFHSA-N 263.297 0.670 0 40 CCAB Cn1nccc1-c1ccc(CNC(=O)Cn2cccn2)cn1 575618707 BGGDNNPQPNKGKQ-UHFFFAOYSA-N 296.334 0.995 0 40 CCAB Cc1nn(C)cc1CN(C)S(=O)(=O)c1c(C)n[nH]c1C 20602634 ZZXLHXAGOSZONP-UHFFFAOYSA-N 297.384 0.889 0 40 CCAB CC(=O)NCCNC(=O)c1cnn(-c2ccccc2)c1 32747933 JSUCTHICFWTVIV-UHFFFAOYSA-N 272.308 0.738 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCC(F)(F)F 102310248 ZOAGPAQBSHRGEX-YUMQZZPRSA-N 290.241 0.616 0 40 CCAB C[C@@H](NS(=O)(=O)Cc1ccc(F)cc1)C(=O)N(C)C 32925424 RMNWDAMFCDEWSG-SECBINFHSA-N 288.344 0.722 0 40 CCAB CN1CCN(CCC(=O)NCc2ccccc2)CC1 22590980 JFIFOZZHMXSOAZ-UHFFFAOYSA-N 261.369 0.940 0 40 CCAB CO[C@H]1C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N2C1 1857794389 WHOSNKFCOSBJNN-QWHCGFSZSA-N 274.320 0.645 0 40 CCAB O=C(NCc1ccc(-n2cncn2)cc1)c1ccc[nH]c1=O 47419340 ZEUXWZQXFKZYOB-UHFFFAOYSA-N 295.302 0.886 0 40 CCAB Cc1ccc([C@](C)(O)CNS(=O)(=O)c2cnn(C)c2)o1 89652387 GGBKKVFMYNAPDS-GFCCVEGCSA-N 299.352 0.508 0 40 CCAB COc1cc2c(cc1OC)C(=O)[C@]1(CO)COC(=O)[C@H]1C2 1595154 RLDUUEZSGHTTAF-MEBBXXQBSA-N 292.287 0.594 0 40 CCAB Cc1cc(C)nc(N2CCC[C@H](C(=O)NCCCO)C2)n1 79489542 NDFJLJMBMMINAQ-ZDUSSCGKSA-N 292.383 0.808 0 40 CCAB COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 105875806 LUFLVXHTCWGWJW-UHFFFAOYSA-N 274.280 0.648 0 40 CCAB O=C(O)CNS(=O)(=O)c1c(F)cccc1F 3289727 MSHZFLDBUGYYJF-UHFFFAOYSA-N 251.210 0.328 0 40 CCAB C[C@@H](N)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 109040361 JCVQFTKZKFQDTJ-NXEZZACHSA-N 272.374 0.168 0 40 CCAB O[C@H](CN(C[C@@H]1CCOC1)C1CC1)Cn1cccn1 44975377 XUNKLHDRCDVAOZ-GXTWGEPZSA-N 265.357 0.745 0 40 CCAB Nc1nccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 22902105 NZFSAAMPYYTBFK-UHFFFAOYSA-N 289.339 0.190 0 40 CCAB CN(Cc1ccc(F)cc1)C(=O)[C@H]1C[C@@H](O)CN1 36135011 IHNXFBIAFHBQDX-VXGBXAGGSA-N 252.289 0.507 0 40 CCAB CCNC(=O)NC(=O)CSc1nnc(C(C)C)n1C 58325571 GZXTUXAEIOHZAM-UHFFFAOYSA-N 285.373 0.876 0 40 CCAB CCCCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C 2312793 QYHQHDWCPOHRKG-UHFFFAOYSA-N 295.343 0.018 0 40 CCAB CC1CCN(CCCNC(=O)CN2CSCC2=O)CC1 48311651 ZTKGZKUCBKJZIZ-UHFFFAOYSA-N 299.440 0.758 0 40 CCAB CCNC(=O)[C@@H]1C[C@H](n2cc(Cc3ccccc3)nn2)CN1 67817868 UCSKRZMEYYSLRD-GJZGRUSLSA-N 299.378 0.908 0 40 CCAB CCN1CC[C@H](N(C)S(=O)(=O)CCOC(C)C)C1 95407135 YIEXSKAXTVGZCF-LBPRGKRZSA-N 278.418 0.767 0 40 CCAB C[C@H](C(=O)NCCC(=O)O)N1C(=O)c2ccccc2C1=O 3667943 ZGDZXMGVPWPWOK-MRVPVSSYSA-N 290.275 0.262 0 40 CCAB Cc1nc(C(=O)N[C@H](CO)Cc2ccc(O)cc2)no1 95467221 XFISVTXEKVMFBK-JTQLQIEISA-N 277.280 0.417 0 40 CCAB CC[C@@H](C)[C@@H](NC(=O)N1CCOCC1)C(=O)OC 6224198 GQZIMDKFUGFLJD-NXEZZACHSA-N 258.318 0.616 0 40 CCAB O=C(NC1CCN(S(=O)(=O)C2CC2)CC1)N1CCC1 84913521 XRFVVORNLRFMHO-UHFFFAOYSA-N 287.385 0.358 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2ccoc2)CC1 69744072 PKLRLHXUGKRJPP-CYBMUJFWSA-N 282.340 0.435 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)NCCn2cccn2)no1 69928953 FBGGKQFLFYHMQC-SNVBAGLBSA-N 263.301 0.796 0 40 CCAB C[C@H]1CN(Cc2nnc(C3CC3)o2)CCN1C[C@@H](C)O 71864597 LIJLLENRCHPPQX-WDEREUQCSA-N 280.372 0.834 0 40 CCAB COc1ccccc1[C@H]1CC2(C)NC(=O)C1C(=O)N2 62001822 GCJMOFKZDMMILQ-FDMSEYEVSA-N 260.293 0.761 0 40 CCAB biogenic CC(=O)N[C@@H]1CCCN(C(=O)NCc2cc[nH]n2)C1 89954652 IJOZKVAFJLLASY-LLVKDONJSA-N 265.317 0.220 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)c1cnn3cccnc13)C2 97198194 ONXPOYSUTVXLCD-LLVKDONJSA-N 296.334 0.979 0 40 CCAB O=C(c1cnccn1)N1CCC[C@@H]1c1cc(CCO)[nH]n1 72385269 JTFHFACWCNFPGA-CYBMUJFWSA-N 287.323 0.712 0 40 CCAB CC(C)n1cc(S(=O)(=O)NCCCN(C)C)cn1 72239244 MZHWHQGAQCFSDI-UHFFFAOYSA-N 274.390 0.694 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)CN 218508074 VUQCUJWKPOMWSJ-XQQFMLRXSA-N 268.382 0.552 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)CCc2ccccc2)CCO1 72379480 SENRNAJGGHBKDC-OAHLLOKOSA-N 276.336 0.722 0 40 CCAB Nc1ccc(C(=O)OCCN2CCOCC2)cc1 35183266 CQHHUPIRHGIDDU-UHFFFAOYSA-N 250.298 0.758 0 40 CCAB COc1ccc2c(=O)c(C(=O)NCCO)c[nH]c2c1 35288696 IKEGAIIWCWRZDH-UHFFFAOYSA-N 262.265 0.259 0 40 CCAB Cc1nnnn1-c1ccc(C(=O)NC[C@@H]2CCCO2)cc1 71287314 KEDXPIBIUTUWJR-ZDUSSCGKSA-N 287.323 0.880 0 40 CCAB CCOC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 36358853 SYSBHCXOSHNAEW-UHFFFAOYSA-N 278.264 0.543 0 40 CCAB C[C@@H](N)[C@@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 63193999 CWGWTRRKQAEMOI-KOLCDFICSA-N 272.374 0.311 0 40 CCAB CCOc1ccc(-n2ncc3c(=O)n(N)cnc32)cc1 85397940 UDZRZZPPHGBSST-UHFFFAOYSA-N 271.280 0.695 0 40 CCAB Cc1cc(F)ccc1NC(=O)C(=O)NCCCO 42645973 ABAQRKICORLLSX-UHFFFAOYSA-N 254.261 0.571 0 40 CCAB COCC(=O)N1C[C@@H]2CN(C(=O)c3cscn3)C[C@@H]2C1 96053958 SABTYSWVNMJHMB-AOOOYVTPSA-N 295.364 0.320 0 40 CCAB CO[C@@H]1COC2(CCN(C(=O)c3ncccn3)CC2)C1 96106565 KCTDNGRLPGWKIM-NSHDSACASA-N 277.324 0.887 0 40 CCAB O=C(NC1CCCC1)C1=NO[C@@]2(CCCNC2)C1 96268879 ICJRHFWOZPZBLA-ZDUSSCGKSA-N 251.330 0.944 0 40 CCAB COCc1cc(N2CCC3(CC2)C[C@H](O)CO3)ncn1 95363153 CVIOOCMHPBZVRE-LBPRGKRZSA-N 279.340 0.743 0 40 CCAB CN1CCO[C@@H](C(=O)N2CC[C@H]3CC[C@@H](C2)N3C)C1 245289809 FGCACGOHKAUXST-FRRDWIJNSA-N 267.373 0.012 0 40 CCAB CN(c1cnccn1)[C@@H]1CC[C@@H]2CN(CC(=O)O)C[C@@H]21 257265448 LYSAAUXTAYZSTM-GRYCIOLGSA-N 276.340 0.708 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC[C@@H](Cc2ccn[nH]2)C1 257254293 KCMQLSVYSUGSKP-JTQLQIEISA-N 295.368 0.776 0 40 CCAB Cc1ccn(CCC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1 257202429 ALTOXNHRSBOKQE-JSGCOSHPSA-N 279.340 0.334 0 40 CCAB COCC[C@H](C)S(=O)(=O)N1CCC[C@@H](CC(=O)O)C1 548243339 RQMQIBXXTUNHMR-QWRGUYRKSA-N 293.385 0.928 0 40 CCAB CCCC(=O)N1Cc2ccnn2[C@@H](CC(=O)NC)C1 575404854 DVSGSRHERQSLSG-NSHDSACASA-N 264.329 0.703 0 40 CCAB COCCN1CC[C@H]2CN(C(=O)C3CC(F)C3)C[C@H]2C1=O 585107835 KEVOMDAYUUUBIM-YWPUVAFDSA-N 298.358 0.688 0 40 CCAB Cc1nnc(NC(=O)CN2CCc3cncnc3C2)s1 69742818 OHMOWYMLEVZQGF-UHFFFAOYSA-N 290.352 0.633 0 40 CCAB CCN1CC(=O)N[C@@H]1c1c2c(nn1C)CCSC2 887329417 GWTQMCMECUZPGA-LBPRGKRZSA-N 266.370 0.660 0 40 CCAB C[C@@H](CN1CCCC1=O)NC(=O)Nc1nncs1 58167336 AIHIIYPWUDPKLA-ZETCQYMHSA-N 269.330 0.671 0 40 CCAB CC(C)(C)C(=O)N1CCN(C[C@@H](O)C2CC2)CC1 85436584 NALWRJRZPZQENB-GFCCVEGCSA-N 254.374 0.948 0 40 CCAB Nc1cc(Br)ccc1N1CCNC(=O)C1 19514083 MEFNAHUGDOGERK-UHFFFAOYSA-N 270.130 0.968 0 40 CCAB CC1(C)C[C@@H]2[C@@H](O)C3=C(C[C@](C)(O)[C@@H]2C1)C(=O)O[C@H]3O 5762515 MWDNWQAVYQDZQI-RFSYSXHLSA-N 282.336 0.726 0 40 CCAB biogenic,in-vitro CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(=O)[nH]n1 14119399 RFPNLXKUBURGNM-UHFFFAOYSA-N 287.275 0.771 0 40 CCAB CN1[C@H]2CC[C@@H]1CC(OC(=O)CN1CCOCC1)C2 16248957 FOQKNDOXAGKDAY-FUNVUKJBSA-N 268.357 0.487 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2cccnc2N(C)C)CCO1 19747334 QUKXBINQMJHTAQ-LBPRGKRZSA-N 278.356 0.094 0 40 CCAB CCn1c(NCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 12232377 NCDIRVKTHLHVRO-UHFFFAOYSA-N 279.344 0.901 0 40 CCAB CNC(=O)C1CCN(C[C@@H](O)COc2ccccc2)CC1 12334608 HHLAEFDLVAJQLR-CQSZACIVSA-N 292.379 0.884 0 40 CCAB C[C@H]1CN(CC(=O)Nc2sccc2C(N)=O)C[C@@H](C)O1 13149807 HXYGUIYQYKUENQ-DTORHVGOSA-N 297.380 0.895 0 40 CCAB Nc1nccnc1C(=O)N1CCN(c2nccs2)CC1 32881937 ITXGYEMUNXWYKV-UHFFFAOYSA-N 290.352 0.478 0 40 CCAB O=C(N1CCOCC1)N1CC(Oc2cccnc2)C1 238882960 POUDODSCIFTURO-UHFFFAOYSA-N 263.297 0.597 0 40 CCAB O=C(NC1CCC1)[C@H]1C[C@@]12CCN(C(=O)C1CC(O)C1)C2 1565543358 BFGGCDHLOYLQMO-OSIYLENDSA-N 292.379 0.665 0 40 CCAB Cc1cc(C)n(CCNC(=O)C(=O)NC(C)(C)C)n1 38718609 SOVMEAWPCFWCSW-UHFFFAOYSA-N 266.345 0.531 0 40 CCAB COC(=O)N1CCC(CNC(=O)c2ccno2)CC1 49522949 NIWZAOFONVWXAX-UHFFFAOYSA-N 267.285 0.883 0 40 CCAB O=C(c1cncc(F)c1)N1CC(CN2C(=O)CCC2=O)C1 618255829 JKSYTMPGGWZTKU-UHFFFAOYSA-N 291.282 0.442 0 40 CCAB CC(C)N(CCCNC(=O)c1ccncc1)S(C)(=O)=O 40535277 IKVPBZCULORBAC-UHFFFAOYSA-N 299.396 0.872 0 40 CCAB CC(=O)N1CCN(C(=O)CCc2ccco2)CC1 32873664 GKIRWWHZOMGCMB-UHFFFAOYSA-N 250.298 0.903 0 40 CCAB CC[C@H](C)NS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 32895308 LJYZKKVACLBWJO-GUBZILKMSA-N 250.364 0.729 0 40 CCAB O=C(NCCn1ccnc1)[C@@H]1CC(=O)N(C2CC2)C1 41979550 MBLYMSGCAMKRNH-SNVBAGLBSA-N 262.313 0.010 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1cccc(S(C)(=O)=O)c1 23082609 WPIMJJNSVDWMMZ-VIFPVBQESA-N 298.364 0.345 0 40 CCAB COC(=O)[C@](O)(NC(=O)c1ccccc1)C(F)(F)F 2257411 ZMIGOCAYOHUNFN-SNVBAGLBSA-N 277.198 0.840 0 40 CCAB Cc1nnc(SC[C@@H](O)COCCO)s1 2409252 OXBBWNQVAFZHIU-ZETCQYMHSA-N 250.345 0.308 0 40 CCAB C[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)NC(N)=O 4462345 GJBLANUSAVBEMJ-LURJTMIESA-N 282.321 0.977 0 40 CCAB CCOc1ccc(NC(=O)Cn2cnnn2)cc1F 55917835 WGPPYYWYMNKYTI-UHFFFAOYSA-N 265.248 0.850 0 40 CCAB Cc1[nH]c(=O)n(CCc2ccccc2)c(=O)c1CC(=O)O 20156469 IQXJTPJYVIFDKQ-UHFFFAOYSA-N 288.303 0.715 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1cccc(OC)c1 9991865 ZFXMDZKOOMYUFJ-NSHDSACASA-N 280.324 0.199 0 40 CCAB CNC(=O)[C@H]1CCC[C@]12CCN(S(=O)(=O)C1CC1)C2 108528932 KIVWPGFXSIYTQH-DGCLKSJQSA-N 286.397 0.717 0 40 CCAB CS(=O)(=O)N1C[C@H](C(=O)NC2CC2)Oc2ccccc21 20107763 HNTRDPYHMIZOGA-GFCCVEGCSA-N 296.348 0.492 0 40 CCAB CN(Cc1ccsc1)C(=O)Cn1ccc(=O)n(C)c1=O 44918277 SUIZWFTTWFUTSW-UHFFFAOYSA-N 293.348 0.267 0 40 CCAB COC(=O)COc1ccc(C(=O)N(C)C)cc1OC 48333501 RLZGEUAXSVRFNI-UHFFFAOYSA-N 267.281 0.949 0 40 CCAB O=C(NCCCCCO)C(=O)NCc1ccco1 170367953 YBGJSPAVSSXUOI-UHFFFAOYSA-N 254.286 0.175 0 40 CCAB O=C1CN(C(=O)CNC[C@@H]2CCCO2)c2ccccc2N1 2655712 FMVCOHMGTVWUKK-NSHDSACASA-N 289.335 0.740 0 40 CCAB NC(=O)COC(=O)CCn1cc(Br)cn1 2775134 CHWWZEJAJIXVPM-UHFFFAOYSA-N 276.090 0.064 0 40 CCAB Cc1cccc(NC(=O)NC[C@H]2CN(C)CCO2)n1 97142809 SXNFSGODAOWRAP-NSHDSACASA-N 264.329 0.842 0 40 CCAB CC(C)[C@@H](CNC(=O)Nc1cn[nH]c1)N1CCOCC1 65423968 OSTWVBNVEPUWKQ-GFCCVEGCSA-N 281.360 0.888 0 40 CCAB NC(=O)[C@H]1CCC[C@@H]1NS(=O)(=O)c1cccs1 96428511 VHPYAWQDZMJNHU-YUMQZZPRSA-N 274.367 0.680 0 40 CCAB COc1ccccc1CNC(=O)C1=NN(C)C(=O)CC1 16706380 VFMKZJNCFIBTHX-UHFFFAOYSA-N 275.308 0.920 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)COCC2CC2)CC1 70003968 IXDIUMBOUIXSOJ-CYBMUJFWSA-N 270.373 0.328 0 40 CCAB C[C@H]1CN(CCn2cncn2)CCN1Cc1nccn1C 71863864 MLGCIUDEJUFWSA-ZDUSSCGKSA-N 289.387 0.218 0 40 CCAB COCCN(C)CCNC(=O)Cc1c(C)nn(C)c1C 69560529 YQGTWLGHGCGRNP-UHFFFAOYSA-N 282.388 0.274 0 40 CCAB CC(=O)N1CCN(C(=O)CCNc2cccc(F)n2)CC1 69740594 SMHRGLHVIRGOKP-UHFFFAOYSA-N 294.330 0.713 0 40 CCAB CC[C@]1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 70415733 OVLCLMZNLVRXMG-JTQLQIEISA-N 273.314 0.285 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)Cc2ccc(C)nc2)CC1 69951589 LGAATEYDKLCGLC-HNNXBMFYSA-N 291.395 0.848 0 40 CCAB CN(CCNS(C)(=O)=O)[C@@H]1Cc2ccccc2[C@@H]1O 95987264 ABBHSUDUOVVLNB-OLZOCXBDSA-N 284.381 0.126 0 40 CCAB CCC[C@](C)(NC(=O)c1ccc(=O)n(CC)n1)C(=O)O 95969837 FUNKCVCXKMMYRS-ZDUSSCGKSA-N 281.312 0.636 0 40 CCAB CCn1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cn1 95969508 XFKKIDKXDWCREQ-VIFPVBQESA-N 251.286 0.840 0 40 CCAB CCNS(=O)(=O)c1cc(OC)c(OC)cc1N 60189182 CHLMHTRQOSDLHH-UHFFFAOYSA-N 260.315 0.584 0 40 CCAB CN(C)S(=O)(=O)N(C)CCOC(=O)c1cccs1 78715096 HIZNKZSUGGQFAD-UHFFFAOYSA-N 292.382 0.643 0 40 CCAB O=C(O)[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccccc1 217979607 ADTUOYSJKFQVGN-ONGXEEELSA-N 256.279 0.296 0 40 CCAB C1CN(C[C@@H]2CC[C@@H](CN3CCOCC3)O2)CCO1 31924346 XHDXKSCPCWEIEC-KBPBESRZSA-N 270.373 0.198 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)CNCCn2cccn2)C1 72267816 WLKWFAOQCWVCCB-BETUJISGSA-N 264.373 0.977 0 40 CCAB Cn1cccc(C(=O)NCc2cnn3ccccc23)c1=O 75162677 RZPSLUDOFNDXIS-UHFFFAOYSA-N 282.303 0.963 0 40 CCAB COCCC(=O)NCC1CCN(C(=O)C(F)(F)F)CC1 81463055 XEZAMWORTHMFFQ-UHFFFAOYSA-N 296.289 0.940 0 40 CCAB CCS(=O)(=O)Nc1cnc(N2CCCC2)nc1 224272743 SXGQVDIJVBQOOS-UHFFFAOYSA-N 256.331 0.838 0 40 CCAB CCOC[C@@H]1CN(S(C)(=O)=O)Cc2nn(C)cc21 96060406 CKCUCHOIFHKHBN-VIFPVBQESA-N 273.358 0.315 0 40 CCAB COCC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1=O 96425973 HNJSQXXLLLQZDV-CMPLNLGQSA-N 262.309 0.943 0 40 CCAB Cn1nccc1C(=O)NCCC(=O)NC1CCCCC1 96192371 DBWRLMPRDMVQFR-UHFFFAOYSA-N 278.356 0.989 0 40 CCAB COC1CC(NC[C@H]2CCCC[C@@H]2NS(C)(=O)=O)C1 332455026 NGOZSMLWWZNMAW-XVSSEFHLSA-N 290.429 0.861 0 40 CCAB CN(C)[C@@H]1CN(C(=O)Cc2ccc3c(c2)CCC3)C[C@H]1O 257303394 SHAUUFSZZLFRBA-HZPDHXFCSA-N 288.391 0.851 0 40 CCAB COC[C@@H]1CN(C[C@@H](O)C(F)(F)F)C[C@H](C)O1 251873231 PCYXVEKHWXZNMK-XHNCKOQMSA-N 257.252 0.645 0 40 CCAB OC1(CN2CCOC[C@H]2c2ccn[nH]2)CCOCC1 257253123 JXQXYHPGCYOZAE-LBPRGKRZSA-N 267.329 0.325 0 40 CCAB CN1CCN(CC2(O)CCCCC2)C[C@@H](C(=O)N(C)C)C1 257325639 WTUKCLGPYIPBHP-AWEZNQCLSA-N 297.443 0.633 0 40 CCAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(C)(=O)=O 252516203 QMYLXFDMTWSOQM-AEJSXWLSSA-N 261.343 0.752 0 40 CCAB C[C@@H](NS(=O)(=O)c1cccc2c1OCC2)C(=O)O 263030001 BDMSQSRNLSCBTM-SSDOTTSWSA-N 271.294 0.373 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2cccnc2)[C@@H]1O 585287015 QTESYYGIHVCGOO-XTDZIZDXSA-N 292.335 0.328 0 40 CCAB CCCNC(=O)C1=NN(c2ccccc2)C(=O)CN1 32659582 WOZAOVNVKTWHKE-UHFFFAOYSA-N 260.297 0.463 0 40 CCAB C[C@@]1([C@H]2CCCN(CCOCC3CC3)C2)NC(=O)NC1=O 72300808 BPURLECTBMZBHJ-WFASDCNBSA-N 295.383 0.723 0 40 CCAB O=C(COC[C@H]1CCCO1)N1CCC[C@@H](n2cncn2)C1 75604451 KGOIFHUSVHFBBR-CHWSQXEVSA-N 294.355 0.637 0 40 CCAB COc1ncccc1NC(=O)N[C@@H]1CCC[C@@H]1C(N)=O 76069233 GGECPCDMQGGKDC-DTWKUNHWSA-N 278.312 0.866 0 40 CCAB Cn1c(NC2CC=CC2)nc2c1c(=O)[nH]c(=O)n2C 84307155 SVZXLCUGDWNLHF-UHFFFAOYSA-N 261.285 0.091 0 40 CCAB O=S(=O)(C1CC1)N1CC(Oc2ccncc2)C1 1888844482 WKTRERGMSUXENN-UHFFFAOYSA-N 254.311 0.637 0 40 CCAB CCOC(=O)C(=O)[C@H]1CC(c2ccccc2)=NNC1=O 5639753 NYJKNXYUKKMZOY-SNVBAGLBSA-N 274.276 0.659 0 40 CCAB CCc1nnc(SCC(=O)NCc2ccco2)n1N 5581332 WIADFIZANAGSDU-UHFFFAOYSA-N 281.341 0.556 0 40 CCAB CO[C@]12NC(=O)NC(=O)[C@]1(c1ccccc1)C[C@H](C)O2 5759763 PPQCSVAORPBWNF-CUOATXAZSA-N 276.292 0.873 0 40 CCAB C1C[C@@H]2OCCN3[C@H]4CCC[C@H]5OCCN([C@H](C1)N23)N54 19170310 XUMMZLWKAHEKDL-KPWCQOOUSA-N 280.372 0.771 0 40 CCAB CC(C)[C@H]1C(=O)NCCN1C(=O)CC1C[C@@H]2CC[C@@H](C1)N2 155757340 LATYKSAPZPNUMQ-YDHLFZDLSA-N 293.411 0.890 0 40 CCAB O=C1NC(=O)/C(=C\c2ccc3c(c2[N+](=O)[O-])OCO3)N1 6226418 JKFKDBFUMCWTLA-ZZXKWVIFSA-N 277.192 0.504 0 40 CCAB Cn1cc(NC(=O)N(CCO)CCO)c2ccccc21 5265532 ZBCZNRCEXDJHPN-UHFFFAOYSA-N 277.324 0.997 0 40 CCAB CCc1cc(N2CCO[C@H](C(=O)N3CCCC3)C2)ncn1 1889098702 VAAOMKMIPAOQBC-ZDUSSCGKSA-N 290.367 0.867 0 40 CCAB Nc1c(C(=O)OCc2ccccc2)[nH]c(=O)[nH]c1=O 1857908 FPYQEYVVJUABHA-UHFFFAOYSA-N 261.237 0.002 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1ccoc1 24682304 KMLQFABKSGGTGF-NSHDSACASA-N 286.353 0.824 0 40 CCAB COc1cc(N(C)CCn2ccnc2C)nc(N)n1 32537443 AFSYBBGRECQMPT-UHFFFAOYSA-N 262.317 0.709 0 40 CCAB CN1CCCC[C@@]2(CN(Cc3ccnn3C)CCO2)C1=O 2037981104 VCBDAGFXJJCAPZ-OAHLLOKOSA-N 292.383 0.633 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@H]1O 257259969 LAUWBBIGTYXSPF-HUUCEWRRSA-N 274.364 0.922 0 40 CCAB CCN1CCO[C@H]2CN(C(=O)CC3(O)CCC3)CC[C@@H]2C1 1565553038 HZVPIRPQYHRDJK-KGLIPLIRSA-N 296.411 0.861 0 40 CCAB CCOC(=O)[C@@H](C)Sc1nnc2[nH]c(=O)cc(C)n12 4249982 YHEPFICCZSDMNY-SSDOTTSWSA-N 282.325 0.770 0 40 CCAB CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@@H]1NC(C)=O 6777826 NENPYTRHICXVCS-XQQFMLRXSA-N 284.356 0.807 0 40 CCAB in-vitro CCCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O 68868708 XAKFJVQATHRONX-UHFFFAOYSA-N 282.321 0.649 0 40 CCAB Cc1noc(CN2Cc3ccccc3C[C@@H]2C(N)=O)n1 40049383 XHJGJUVFSAKEBH-GFCCVEGCSA-N 272.308 0.790 0 40 CCAB CCN(CC)C(=O)c1ccc(=O)n(CCOC)n1 40467784 FCOLOUHJHATZRV-UHFFFAOYSA-N 253.302 0.372 0 40 CCAB COc1ccc(/C=c2/sc3ncnn3c2=O)c(OC)c1 208310 SEDSGBZRELRGBG-VZUCSPMQSA-N 289.316 0.716 0 40 CCAB CCOC(=O)N1CCN(c2ccc3nncn3n2)CC1 20861353 SMEWVFQTWYFKQU-UHFFFAOYSA-N 276.300 0.403 0 40 CCAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(N)=O 42016908 DLPNCYOGQMAIJJ-UHFFFAOYSA-N 278.337 0.928 0 40 CCAB COCCNC(=O)COc1ccc2c(c1)OCO2 8982894 LURSVSGECQSQOT-UHFFFAOYSA-N 253.254 0.557 0 40 CCAB NC(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1 1028886 PCUJISPLIQUYSI-UHFFFAOYSA-N 286.247 0.526 0 40 CCAB c1nc(NCCCN2CCOCC2)c2cn[nH]c2n1 23135389 ORMSXBSRGQEJQZ-UHFFFAOYSA-N 262.317 0.487 0 40 CCAB CCNC(=O)c1ccc2c(c1)nc1n2CCN(CCO)C1 23411515 XSBBDZIHKFNNRZ-UHFFFAOYSA-N 288.351 0.594 0 40 CCAB COC(=O)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccccc1 1382845 YMHLGFTZWUVELT-GHMZBOCLSA-N 264.281 0.827 0 40 CCAB COC(=O)[C@]12C[C@H]3C[C@@H](C[C@@](C(=O)OC)(C1)C3=O)C2=O 100367878 AGCGBVXRBQTMPO-QYOFDKIESA-N 280.276 0.277 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N[C@@H]1CCSC1=O 101218053 DFOHOUOHNYPTFV-OEZYJKACSA-N 281.333 0.658 0 40 CCAB O=C(Nc1ccncc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1 12551653 UBZSHXDRHIITDF-UHFFFAOYSA-N 282.259 0.864 0 40 CCAB CCOc1ccc(CCC(=O)N(C)CC(N)=O)cc1 56981943 WTOWPZJNGJAOTM-UHFFFAOYSA-N 264.325 0.962 0 40 CCAB CN(C)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 59501715 OVHOVKOBDVRSJW-UHFFFAOYSA-N 282.321 0.590 0 40 CCAB CC[C@H](N[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CC)C(N)=O 84736207 CQJSZLUNOZZBAS-WCFLWFBJSA-N 281.400 0.877 0 40 CCAB CCCC[C@@H](COC)NC(=O)C(=O)Nc1cn(C)nc1C 84742962 HCMXYNIWMHWZJW-NSHDSACASA-N 296.371 0.988 0 40 CCAB CNC(=O)NC(=O)CNc1ccc(Cl)c(C(N)=O)c1 28071414 TYJYIXXWPSHMFF-UHFFFAOYSA-N 284.703 0.306 0 40 CCAB CN(Cc1ccc(F)c(F)c1)C(=O)[C@@H]1C[C@@H](O)CN1 37805983 AFEZPYLVJKXUQJ-SKDRFNHKSA-N 270.279 0.646 0 40 CCAB CCNc1nc(NCC)nc(OCCOC(C)=O)n1 2266759 ZNOPHVAJORUIDL-UHFFFAOYSA-N 269.305 0.677 0 40 CCAB CCC(=O)OCC(=O)NCc1ccc2c(c1)OCO2 3317814 DHGFJSLQXWLNIB-UHFFFAOYSA-N 265.265 0.985 0 40 CCAB O=C(N[C@@H](CO)[C@H](O)c1ccccc1)C(F)(F)F 60235427 LPJNCQSUGYGKMQ-DTWKUNHWSA-N 263.215 0.759 0 40 CCAB CCc1nc(N2CCNCC2)c2c(n1)c(C)nn2C 26467668 IVCGWQMRAIVHNO-UHFFFAOYSA-N 260.345 0.644 0 40 CCAB CC[C@H](CO)NC(=O)CNC(=O)c1cc(F)cc(F)c1 97095694 RBQVBHAFKGKMDN-LLVKDONJSA-N 286.278 0.582 0 40 CCAB O=S(=O)(c1cccc2nonc12)n1cccn1 13948089 PSXQEJVNDVUWLU-UHFFFAOYSA-N 250.239 0.656 0 40 CCAB CC[C@@H]1CN(S(=O)(=O)c2cn(C)c(C)n2)CCO1 66097900 QKZYOTSRQAISBM-SNVBAGLBSA-N 273.358 0.528 0 40 CCAB OC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 9470590 BZYVJTMKMDGJRN-NSHDSACASA-N 255.224 0.436 0 40 CCAB in-vitro Cc1cc(N2CC[C@H](N[C@@H](C)[C@@H]3CCCO3)C2=O)n(C)n1 97108858 KPXORUPPROKSSE-AVGNSLFASA-N 292.383 0.991 0 40 CCAB CC(C)N(C(=O)CN(C)[C@@H]1CCS(=O)(=O)C1)C(C)C 69919833 DXJKICUAAVVHLQ-GFCCVEGCSA-N 290.429 0.751 0 40 CCAB c1coc(CN2CCN(c3ccc4nnnn4n3)CC2)c1 8770291 VNELXJVYKBDACP-UHFFFAOYSA-N 285.311 0.435 0 40 CCAB C[C@H](OCC1CC1)C(=O)N1CCN(C[C@@H](C)O)CC1 71871382 TYMJMGSBZFQWJW-NEPJUHHUSA-N 270.373 0.327 0 40 CCAB COCCCNC(=O)[C@@H](C)N1CC(n2cccn2)C1 71879045 BJHLFROCGDMLBO-LLVKDONJSA-N 266.345 0.281 0 40 CCAB Cn1nc2c(cc1=O)CN(CCc1ccncc1)CC2 72302347 YTJLYJLHCPSDNR-UHFFFAOYSA-N 270.336 0.776 0 40 CCAB CC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NOC 97212488 KMWQDWDESRQREJ-VIFPVBQESA-N 297.336 0.181 0 40 CCAB COc1ccc(C(=O)N2CCOC[C@H]2C(=O)O)c(OC)c1 88376062 SLDIKQXLJJBJNJ-NSHDSACASA-N 295.291 0.629 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N1CC[C@H](N)C1 95996592 RZHNGZKTEFZMOP-VIFPVBQESA-N 286.401 0.267 0 40 CCAB Cc1[nH]ncc1CCCNC(=O)NC[C@H]1CCOC1 89544525 FJMDMVHKNIQDFO-LLVKDONJSA-N 266.345 0.986 0 40 CCAB COCCn1cc(NC(=O)N(C)CC[C@@H](C)O)cn1 75501300 RWOKUGDVVQXCNO-SNVBAGLBSA-N 270.333 0.764 0 40 CCAB Cc1nnc([C@@H](NC(=O)c2ccccc2C)C(N)=O)o1 72238475 NWVNGZCLOXHRKV-JTQLQIEISA-N 274.280 0.643 0 40 CCAB CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 72368798 OZBQUUHOCLAMRH-JTQLQIEISA-N 283.353 0.228 0 40 CCAB O=C(c1conc1[C@@H]1CCCCN1)N1CCOCC1 72208438 PZRVGDVJYXTRKT-NSHDSACASA-N 265.313 0.962 0 40 CCAB CC(=O)N(C1CC1)[C@@H]1CCCC[C@H]1NC(=O)CN 79417474 UYGZFZAHCYTKKM-VXGBXAGGSA-N 253.346 0.383 0 40 CCAB CCS(=O)(=O)[C@H]1C[C@]1(CN)NC(=O)OC(C)(C)C 217968791 OBVVBOSAPFSJAV-GZMMTYOYSA-N 278.374 0.416 0 40 CCAB Cc1cc(CCC(N)=O)nc([C@H]2CCCCN2CCO)n1 72366571 VCOGRKMAEOVJKW-CYBMUJFWSA-N 292.383 0.722 0 40 CCAB NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1cscn1 72388659 ZEELUYVHWWCJPM-VIFPVBQESA-N 291.336 0.942 0 40 CCAB CNCCCNC(=O)C(=O)Nc1cc(Cl)ccc1O 40286092 GEFWSJIJRIIWCH-UHFFFAOYSA-N 285.731 0.710 0 40 CCAB O=C(C[C@@H]1Cn2ncnc2NC1=O)Nc1ccccn1 40386623 YSEXSSMXMLNECX-MRVPVSSYSA-N 272.268 0.270 0 40 CCAB CCn1nccc1CN1CC[C@H](C)S(=O)(=O)CC1 192047925 QADSZVPFHCIQEM-NSHDSACASA-N 271.386 0.912 0 40 CCAB CNC(=O)CCN(C)[C@H](C)C(=O)NCCc1ccccc1 95397355 ZYTTVFLDXWIKAX-CYBMUJFWSA-N 291.395 0.802 0 40 CCAB COCCS(=O)(=O)Nc1cc(OC)ccc1C(=O)O 96810751 MYPOXJMVYYYGMZ-UHFFFAOYSA-N 289.309 0.782 0 40 CCAB C[C@H](CS(C)(=O)=O)NC(=O)N[C@H]1C=CCCC1 96462940 PEDXPXKAPSLABE-ZJUUUORDSA-N 260.359 0.827 0 40 CCAB Cc1ncsc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257300911 RWFAJDWLTAKSKQ-CABZTGNLSA-N 268.338 0.817 0 40 CCAB COCCN1C(=O)CO[C@H]2CN(Cc3cccs3)C[C@@H]21 257252428 JUTBLENDOKPTAM-STQMWFEESA-N 296.392 0.806 0 40 CCAB O=C(c1cscn1)N1CC[C@](O)(CN2CCOCC2)C1 257242079 IBAHODGWRLIALY-ZDUSSCGKSA-N 297.380 0.052 0 40 CCAB CCOC(=O)c1ccccc1S(=O)(=O)N1CCOCC1 47825053 WBZZLLNIYWXQDM-UHFFFAOYSA-N 299.348 0.884 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)N1CCCC[C@@H]1C(=O)O 12397500 LDMUHYCFHDJHNM-MRVPVSSYSA-N 281.268 0.198 0 40 CCAB CC(C)(C)c1nc(CSc2nncn2N)no1 36735352 LEVOYOIUNHKCJC-UHFFFAOYSA-N 254.319 0.965 0 40 CCAB Cc1cc(C(=O)O)ccc1NC(=O)Cn1cncn1 20259562 MFBZTLCFSXRLAE-UHFFFAOYSA-N 260.253 0.923 0 40 CCAB Cn1cnnc1S(=O)(=O)Cc1noc(C(C)(C)C)n1 40540007 NCKSWCMCILLMCX-UHFFFAOYSA-N 285.329 0.470 0 40 CCAB CN(CCCNC(=O)c1ccccc1O)S(C)(=O)=O 40515436 KHPIJHYLDOZJPZ-UHFFFAOYSA-N 286.353 0.404 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)OC(=O)Cc1csc(C)n1 21226234 RHMJXCSEUQIZPZ-ZCFIWIBFSA-N 285.325 0.381 0 40 CCAB CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2C1CCCCC1 129079 JOOPIYAUHZWKQT-UWVGGRQHSA-N 252.318 0.994 0 40 CCAB CC(C)C[C@@H](NC(=O)[C@@H]1CCCN(C(N)=O)C1)C(=O)O 37430978 IZKCNDZCMWAUPF-NXEZZACHSA-N 285.344 0.393 0 40 CCAB CNCCC[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 1578931 YMJXWTUGELXDBC-GFCCVEGCSA-N 286.397 0.634 0 40 CCAB CCNc1nc(Cl)nc(N(CC)CC(=O)O)n1 2382774 DEDQOAJWVYFYMA-UHFFFAOYSA-N 259.697 0.868 0 40 CCAB Cc1c2ccccc2nc(CS(C)(=O)=O)[n+]1[O-] 4744247 HWLMOWBQFZLOJT-UHFFFAOYSA-N 252.295 0.721 0 40 CCAB O=C(CN1CCN(c2ccccc2)CC1)N1CCNC1=O 34852556 GBZHXGYGXLDLFY-UHFFFAOYSA-N 288.351 0.360 0 40 CCAB COCCN(Cc1cnn(C)c1)C(=O)[C@H]1CCNC1 55060971 ZNOXJURERGWXFY-LBPRGKRZSA-N 266.345 0.005 0 40 CCAB CCCNC(=O)NC(=O)Cn1ccnc1-c1cnccn1 58250222 BMIWXAOAYCYPLQ-UHFFFAOYSA-N 288.311 0.576 0 40 CCAB Cc1cc(NC(=O)N[C@@H]2CCCCNC2=O)no1 44968126 UEVZBMBTWJHBCT-MRVPVSSYSA-N 252.274 0.773 0 40 CCAB CNC(=O)NC(=O)CCN1CCC(c2cc[nH]n2)CC1 58281857 WTDYSPSNQHOLHN-UHFFFAOYSA-N 279.344 0.435 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]1O2 107263025 IZXGJCJVQYMXBU-RWMBFGLXSA-N 261.325 0.417 0 40 CCAB O=C(CSc1nn2cnnc2s1)N1CCCC1 2332303 IKTHVFHEFUDFEK-UHFFFAOYSA-N 269.355 0.900 0 40 CCAB CN(CC(=O)Nc1ccccn1)[C@@H]1CCS(=O)(=O)C1 45565177 KKXLYGDEWHOQEE-SNVBAGLBSA-N 283.353 0.139 0 40 CCAB CN(C)C(=O)c1ccc(N2CCCS2(=O)=O)cc1 48333502 MJMVDPDWFPMTLW-UHFFFAOYSA-N 268.338 0.928 0 40 CCAB CC(=O)C[C@@]1(NC(C)=O)C(=O)N(C)c2ccccc21 13625627 PRLPAFGAWPMKBR-AWEZNQCLSA-N 260.293 0.974 0 40 CCAB O=S1(=O)CC[C@@H](n2nnnc2-c2ccccc2)C1 4276523 SLGWABDOGQWOCU-SNVBAGLBSA-N 264.310 0.700 0 40 CCAB C[C@H](C(=O)Nc1cnn(C)c1)n1nnc2ccccc2c1=O 71334830 QUOUTIUPFSQTIQ-SECBINFHSA-N 298.306 0.725 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCCc2cccs2)C1 13719141 AMVCUCKWSHWMRJ-VHSXEESVSA-N 261.368 0.038 0 40 CCAB C[C@H]1CN(CCNC(=O)Cn2cccn2)C[C@@H](C)O1 65417545 ACOCRISSZBOVEJ-TXEJJXNPSA-N 266.345 0.109 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)c1ccc(=O)n(C)n1)C2 65462469 VEVXHSJNTCQGJW-JTQLQIEISA-N 287.323 0.030 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)N[C@@H](C)Cn2ccnc2)C1 65452716 TZKDWBKLCBLOBB-WCQYABFASA-N 293.371 0.582 0 40 CCAB C[C@]1(O)N(CCC(N)=O)C(=O)OC12CCCCC2 4654064 LUBWMQGUMNCYTP-LLVKDONJSA-N 256.302 0.725 0 40 CCAB Cn1ccnc1SCC(=O)N1CCC(C(N)=O)CC1 7119028 UQRDJVRUISDXKE-UHFFFAOYSA-N 282.369 0.236 0 40 CCAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C=C[C@H]3O2)nn1 409288921 CUWVRQOIZUEFEY-FRJWGUMJSA-N 287.275 0.318 0 40 CCAB C[C@H](NC(=O)NCCn1ccnc1)c1nncn1C 69351443 UEHMRAPQZOFVQY-VIFPVBQESA-N 263.305 0.072 0 40 CCAB NCCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 19939792 FXANLZQQCPSRRG-UHFFFAOYSA-N 265.313 0.038 0 40 CCAB biogenic CCCn1cc(S(N)(=O)=O)c(Br)n1 408716086 ISIYITHHYHXWGC-UHFFFAOYSA-N 268.136 0.703 0 40 CCAB CCc1nnsc1C(=O)N1CC[C@@H](C(=O)O)C1 87444891 FUORMSJIHBMIDQ-ZCFIWIBFSA-N 255.299 0.647 0 40 CCAB NC(=O)c1cnc(N2CCN(Cc3ccncc3)CC2)cn1 97140605 HKGKMKWKLZEXLL-UHFFFAOYSA-N 298.350 0.293 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)C1 95956455 DPYXYMCYPKPBLH-MCIONIFRSA-N 290.367 0.651 0 40 CCAB O=C1Cc2cc(S(=O)(=O)N3CCC(O)CC3)ccc2N1 35119148 RQRAPHWXMGMAFW-UHFFFAOYSA-N 296.348 0.327 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(F)cc1)NC(=O)N2 35598491 VMBDWXLGYUTBKZ-VIFPVBQESA-N 290.254 0.437 0 40 CCAB Cc1cc(N2CCO[C@](C)(C(=O)N(C)C)C2)ncn1 72379628 AZLPTTFXAFQEBV-ZDUSSCGKSA-N 264.329 0.469 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1c1ncccn1 72365974 CDNVFRKOZCTRGY-NSHDSACASA-N 263.345 0.122 0 40 CCAB CCc1ncnc(N[C@H]2CCCN(CCO)C2=O)c1F 133163317 KKERRZXDXUQRHH-JTQLQIEISA-N 282.319 0.573 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2C[C@@H](CO)[C@H](O)C2)cc1 85468949 OTSFWMIAKGBISC-OUCADQQQSA-N 279.336 0.622 0 40 CCAB NCCCCCCNC(=S)N[C@H]1CCS(=O)(=O)C1 40167850 YFEAZEQQINEFDF-JTQLQIEISA-N 293.458 0.157 0 40 CCAB Cc1cc(O)c(I)c(=O)[nH]1 225733114 RKJLDTGXUKKIJS-UHFFFAOYSA-N 251.023 0.994 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)O)c(N2CCNCC2)c1 42684478 ASKWQQQKWKPTSH-UHFFFAOYSA-N 284.337 0.198 0 40 CCAB COc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1N 45952993 NWLYGNNFFFIIBS-SSDOTTSWSA-N 250.254 0.715 0 40 CCAB COC[C@H]1CN(C[C@@H]2CCOC2)Cc2ccnn2C1 96188918 OSTVAZKKONMAIS-STQMWFEESA-N 265.357 0.998 0 40 CCAB Cc1nc2c(c(NC(C)C)n1)CCN(C(=O)CCO)CC2 96083836 BQIYEZAQIPPIJH-UHFFFAOYSA-N 292.383 0.915 0 40 CCAB NC(=O)[C@@H]1CCCC[C@H]1NC(=O)COCC(F)(F)F 96453036 WWXVJNZSUGJBRA-HTQZYQBOSA-N 282.262 0.726 0 40 CCAB O[C@H]1CCCOC12CCN(Cc1c[nH]cn1)CC2 257235379 GXOXKUMDCDGZSW-LBPRGKRZSA-N 251.330 0.916 0 40 CCAB O=C(c1ccc(O)nc1)N1CC[C@@H](c2ncon2)C1 253537690 JGAAOBYHONIUGG-SECBINFHSA-N 260.253 0.800 0 40 CCAB COc1cc(N2CCN(C(=O)C3CC3)CC2)ncn1 185160285 ITSVCTYTMYLITP-UHFFFAOYSA-N 262.313 0.544 0 40 CCAB Cc1cccc(OCC(=O)N[C@H]2CCC(=O)NC2=O)c1C 89752827 VXMSQWNOFMCKIL-NSHDSACASA-N 290.319 0.604 0 40 CCAB CCCN1CCCN(c2ccc3nncn3n2)CC1=O 295107078 UVVKSLIYZNYNBP-UHFFFAOYSA-N 274.328 0.573 0 40 CCAB CC1(C(=O)Nc2ccn(CC(N)=O)n2)CCCC1 65862130 XJNCEKKRUVKDIO-UHFFFAOYSA-N 250.302 0.887 0 40 CCAB Nc1cnn(CC(F)F)c1C(=O)NC[C@H]1CCCO1 685936062 CMWUQQDSKUIONR-SSDOTTSWSA-N 274.271 0.639 0 40 CCAB CCc1ccc(C(=O)NCCCS(N)(=O)=O)o1 48925366 ODATYBIETOPKTQ-UHFFFAOYSA-N 260.315 0.250 0 40 CCAB CC(C)CO[C@H](C)C(=O)N1CCC[C@@H](C(N)=O)C1 42382066 SCVUBXZEWNHSRB-GHMZBOCLSA-N 256.346 0.771 0 40 CCAB O=C(NC1CCCCC1)N1CCO[C@@H]2CNC[C@@H]21 96054474 QBGQNWYBJWZTME-NWDGAFQWSA-N 253.346 0.701 0 40 CCAB CC(=C1C(=O)NC(=O)NC1=O)c1cc(C)ccc1O 5465784 IMTNKLLYHKRHSE-UHFFFAOYSA-N 260.249 0.840 0 40 CCAB Cc1nnc(CNC(=O)c2cc(N3CCCC3)ncn2)o1 225537511 HXHWTSKYRSHLCS-UHFFFAOYSA-N 288.311 0.698 0 40 CCAB C[C@]1(CO)C[C@@H]2[C@H](O)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3 252504703 DBKIEMOKQWYZOA-CTFRNJQSSA-N 282.336 0.380 0 40 CCAB biogenic,in-vitro COCCNC(=O)[C@@H](C)Oc1ccc(OC)cc1C(=O)O 13316140 HYMVVURELPCZFK-SECBINFHSA-N 297.307 0.923 0 40 CCAB Cc1cncc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1 1889098651 FKYUOYMYIMOEHK-LLVKDONJSA-N 296.396 0.836 0 40 CCAB O=C([C@@H]1CCCO1)N1CCN(Cc2ccncc2)CC1 24044822 ITVJKFCVYUYHPI-AWEZNQCLSA-N 275.352 0.905 0 40 CCAB CCCCNC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102947035 QGQGFKNCXFBHBG-UKJIMTQDSA-N 276.336 0.710 0 40 CCAB Nc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O 100328554 QDZKTPBORMFHOA-UHFFFAOYSA-N 257.293 0.191 0 40 CCAB O=C(O)C1CCN(S(=O)(=O)N2CCCC2)CC1 20255129 YHODIZGTXCZTBP-UHFFFAOYSA-N 262.331 0.124 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCCC[C@H]1C(=O)O 20255184 MGAOKAVZRFCRDM-VIFPVBQESA-N 288.325 0.919 0 40 CCAB CCOc1ccc(S(=O)(=O)N[C@@H]2CCNC2)cc1 52093560 HYPJBNJQAADRTR-SNVBAGLBSA-N 270.354 0.726 0 40 CCAB CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 798631 BPEXTJZRDWVUOL-UHFFFAOYSA-N 298.364 0.596 0 40 CCAB Cc1cc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)no1 42370030 PTQIEYZIFDJKMM-SNVBAGLBSA-N 258.299 0.290 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)c3cc(C)no3)CCO2)n1 89289775 ICJHVMXSWYPWEM-SNVBAGLBSA-N 291.311 0.877 0 40 CCAB CCCCCCC(Nn1cnnc1)Nn1cnnc1 3091284 DRCFNSJWPDQRRY-UHFFFAOYSA-N 264.337 0.953 0 40 CCAB CCN1CCC[C@@H]1CNS(=O)(=O)c1cnn(C)c1 48251865 DBMBVQNDICHTPT-SNVBAGLBSA-N 272.374 0.183 0 40 CCAB CO[C@@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)c1ccccc1 44951630 SEQJWKWBUXQRCJ-DGCLKSJQSA-N 297.376 0.925 0 40 CCAB O=C(c1cc(-c2ccco2)[nH]n1)N1CCN(CCO)CC1 89797931 GTMIPCGORTVHHT-UHFFFAOYSA-N 290.323 0.420 0 40 CCAB CCCn1nc(C(=O)Nc2cc(C)nn2C)ccc1=O 58310292 YBXIEMCKJHEOBQ-UHFFFAOYSA-N 275.312 0.948 0 40 CCAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CO1)C(=O)C2 21297259 RKJOKGHHDGMFPD-LYFNNULSSA-N 259.327 0.916 0 40 CCAB CCCc1cc(C(=O)N2CCN(CC(C)(C)O)CC2)[nH]n1 89960435 WEGWUGFFHNICBA-UHFFFAOYSA-N 294.399 0.891 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)s1 10030842 QTIYEVQTTLIQBS-UHFFFAOYSA-N 288.394 0.943 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)NCCc2ccccc2)CC1 65493773 DGAPQCKUTDKAEJ-CQSZACIVSA-N 291.395 0.937 0 40 CCAB CCOc1ncnc2c1CN(CCS(C)(=O)=O)CC2 65462371 LWVHXSQBNSNODD-UHFFFAOYSA-N 285.369 0.278 0 40 CCAB CC(=O)N1CCCN(C(=O)N[C@H](C)Cn2ccnc2)CC1 65564407 XATHBQGILHTZJW-GFCCVEGCSA-N 293.371 0.535 0 40 CCAB COC(=O)c1cc(=O)n(-c2nc3ccccc3[nH]2)[nH]1 4629791 OHZKACYDVBTBCD-UHFFFAOYSA-N 258.237 0.829 0 40 CCAB CCNC(=O)CN(CC)C(=O)C1CCC(C(=O)OC)CC1 95451451 CVYXVQRPPNPENY-UHFFFAOYSA-N 298.383 0.950 0 40 CCAB CC(C)C(=O)N[C@@]1(C(F)(F)F)NC(=O)N(C)C1=O 9419163 ATOSEVYZQCSRFC-MRVPVSSYSA-N 267.207 0.199 0 40 CCAB C[C@H](C(N)=O)N1CCCN(c2nc3ccccc3[nH]2)CC1 68453494 GGXKDZCOGHVBIN-LLVKDONJSA-N 287.367 0.949 0 40 CCAB NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1 16801544 PIHFCSWALSNWTQ-UHFFFAOYSA-N 264.310 0.197 0 40 CCAB Cc1nccn1-c1cc(CNC(=O)[C@@H]2CCC(=O)N2)ccn1 69391548 VRQLCKVGSPAKFU-LBPRGKRZSA-N 299.334 0.471 0 40 CCAB O=C(Cn1c(-c2cnccn2)noc1=O)Nc1ccccc1 69440217 UPJIRFQBAFJXCI-UHFFFAOYSA-N 297.274 0.932 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@H]3CC[C@H](N)C3)CC2)on1 91545463 KORPGIIYLFUEOT-STQMWFEESA-N 292.383 0.755 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1 88059374 WOCZLDMAVQXHFN-QMMMGPOBSA-N 276.308 0.947 0 40 CCAB Cc1cnn(C[C@@H](C)NC[C@@H](O)Cn2cccn2)c1 69571470 OMMOVRNJHIHSOH-CHWSQXEVSA-N 263.345 0.427 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2CCN2C(=O)CNC2=O)c1 71875884 WURWBORDYMNHJW-LBPRGKRZSA-N 291.355 0.208 0 40 CCAB O=C(NCc1cn[nH]n1)c1csc(-c2cnccn2)n1 97011461 HCPUTDSGBUKYQZ-UHFFFAOYSA-N 287.308 0.648 0 40 CCAB COCCCN1CC[C@H](N(Cc2noc(C)n2)C(C)=O)C1 84281185 SJRGRTFPNFTDBQ-ZDUSSCGKSA-N 296.371 0.837 0 40 CCAB COc1cccc(CNCCN(C)C)c1OCC(=O)O 62718552 JBIOIBICLRYJTM-UHFFFAOYSA-N 282.340 0.810 0 40 CCAB CC(C)=CC(=O)N1CCN(c2ncccn2)C[C@@H]1C(=O)O 71730219 PZJWPHLIEOEXJP-LLVKDONJSA-N 290.323 0.545 0 40 CCAB CC12C[C@H](c3ccc4c(c3)OCO4)C(C(=O)N1)C(=O)N2 62001801 ONAFJEYNPAMEAN-UGHMMHLFSA-N 274.276 0.481 0 40 CCAB biogenic O=C(C[C@H]1NC(=O)c2ccccc21)Nc1nnc[nH]1 79491710 WAEWKEDGIJTNCO-SECBINFHSA-N 257.253 0.618 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1 35612065 LVTGKVGLIMYEKO-JTQLQIEISA-N 256.327 0.414 0 40 CCAB COc1ccccc1OCC(=O)N[C@@H]1CNC(=O)C1 70640631 FDLXTCDZYQKBKJ-VIFPVBQESA-N 264.281 0.079 0 40 CCAB COc1ccc(-n2c(=O)cc(C(=O)O)[nH]c2=O)c(OC)c1 222650693 RQEYREIYNGENES-UHFFFAOYSA-N 292.247 0.241 0 40 CCAB COCCc1ncc(C(=O)O)c(N2CCCC2)n1 49469015 IKTXTIKKQZWVFS-UHFFFAOYSA-N 251.286 0.964 0 40 CCAB CCOC(=O)[C@H]1CN(c2ccc(C)cc2)C(=O)C(=O)N1 225794439 BONZHXLRRPZWNF-LLVKDONJSA-N 276.292 0.390 0 40 CCAB O=C(c1ccsc1)N1C[C@H]2CCN(CCO)C(=O)[C@H]2C1 96081985 XOLMZNWFQQCAKZ-PWSUYJOCSA-N 294.376 0.661 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](N)c1cccc(C)c1 96525269 CJUHIMJDKXFBQB-NWDGAFQWSA-N 257.355 0.790 0 40 CCAB O=c1c2occc2ccn1CCNS(=O)(=O)C1CC1 244975198 IGGUUVUDEQVURO-UHFFFAOYSA-N 282.321 0.676 0 40 CCAB CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](O)[C@H]1O 252013418 UKHJYNJLXQXFTI-RMTQGBGSSA-N 268.309 0.685 0 40 CCAB biogenic,in-vitro CN(C)C(=O)CN1CCOC[C@H](Cc2cccnc2)C1 257200420 ADGFXQIXOAMVQT-CQSZACIVSA-N 277.368 0.661 0 40 CCAB O=C(Nc1cccc2[nH]nnc12)c1ccc(O)nn1 74895656 GDKJITCTWBSODF-UHFFFAOYSA-N 256.225 0.706 0 40 CCAB CC(C)(C)[C@@H](O)CCNC(=O)C(=O)NC[C@@H]1CCCO1 75157840 WYHOXMOASBCPKB-QWRGUYRKSA-N 286.372 0.195 0 40 CCAB Cc1cc(N2CCN(Cc3nc(C)no3)CC2)ncn1 301243250 NAXVGJPADQUYJN-UHFFFAOYSA-N 274.328 0.799 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)Cc1cc(C)ccc1C 211385811 GKMZFLQQQQHGDE-ZIAGYGMSSA-N 262.353 0.949 0 40 CCAB CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)[S@@]1=O 5602248 ZRMMEMKMDKEFLL-RBZFPXEDSA-N 293.348 0.877 0 40 CCAB COCCNC(=O)CCCN1C(=O)c2ccccc2C1=O 5743204 DJYRHMDLWUDNFE-UHFFFAOYSA-N 290.319 0.825 0 40 CCAB Cc1ccc(CC(=O)NC2CCN(CC(N)=O)CC2)cc1 12740709 HRRGZKNPDFXSMC-UHFFFAOYSA-N 289.379 0.603 0 40 CCAB O=C1NCCN1C(=O)NC[C@@H]1Cc2ccccc2CO1 225786783 BUBNFQJEGCZRHC-LBPRGKRZSA-N 275.308 0.863 0 40 CCAB CCNC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 3563788 MKYMSMLKIIOKQQ-NOZJJQNGSA-N 267.329 0.623 0 40 CCAB CN(C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 4279597 BTBWFSPBOZKSMD-UHFFFAOYSA-N 297.380 0.675 0 40 CCAB CC[C@@H]1CCCCN1C(=O)Cn1ccc(=O)[nH]c1=O 29485723 NEWDPNRHORWZRJ-SNVBAGLBSA-N 265.313 0.328 0 40 CCAB O=C1C[C@H]2[C@@H](CCN2C(=O)C2(F)CC2)N1c1cncnc1 1565542707 JNHKOUIQXDLEFC-MNOVXSKESA-N 290.298 0.685 0 40 CCAB COCc1cnc2n1CCN(C(=O)[C@@H]1CCOC1)[C@H]2C 1565552540 ZBBRCMVLEOAZCU-WDEREUQCSA-N 279.340 0.969 0 40 CCAB COc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N3)CC2)on1 1565550786 FTLAETQTKGMDAY-CQSZACIVSA-N 293.323 0.958 0 40 CCAB COc1cc(O)c2c(=O)oc(C[C@@H](O)C(=O)O)cc2c1 13439508 PWYMCMWDECVXOH-SNVBAGLBSA-N 280.232 0.495 0 40 CCAB biogenic,in-vitro C[C@H]1CN(S(=O)(=O)NCCc2ccccn2)C[C@H](C)O1 40487980 HPXIZPHNBDUAAF-RYUDHWBXSA-N 299.396 0.568 0 40 CCAB CCCn1nnc(NC(=S)NC(=O)CC(C)C)n1 568956 FUYQOUINGDRKPT-UHFFFAOYSA-N 270.362 0.942 0 40 CCAB Cc1ccsc1C(=O)N(C[C@@H](C)O)S(C)(=O)=O 79017967 VPJUPHMVHIWDHL-MRVPVSSYSA-N 277.367 0.839 0 40 CCAB COC1=C(OCc2ccccc2)C(=O)O[C@@H]1[C@H](O)CO 1683701 AILQPWFOLPZVON-GHMZBOCLSA-N 280.276 0.340 0 40 CCAB O[C@@H](CN(C[C@H]1CCOC1)C1CC1)Cn1cccn1 106107997 XUNKLHDRCDVAOZ-OCCSQVGLSA-N 265.357 0.745 0 40 CCAB Cn1nc2c(cc1=O)CN(Cc1cccc(C(N)=O)c1)CC2 72302460 LMZKCYDNVQFYML-UHFFFAOYSA-N 298.346 0.438 0 40 CCAB Cc1ccc(CN2C(=O)CS(=O)(=O)CC2=O)cc1 1391655 DUIFKOFUMDNJOJ-UHFFFAOYSA-N 267.306 0.279 0 40 CCAB COc1nn(C)cc1C(=O)NCCCn1ccnc1 8839852 KQGDCBUDIJFZHL-UHFFFAOYSA-N 263.301 0.445 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)n1cncn1 35221273 IYXOLYWHARURFG-IUCAKERBSA-N 252.274 0.003 0 40 CCAB NC(=O)C[C@H](C(N)=O)c1ccc(Br)cc1 57351420 MXTAQNFXYQWPTC-QMMMGPOBSA-N 271.114 0.893 0 40 CCAB CCN(CC)S(=O)(=O)c1ccc2nnn(O)c2c1 3361022 NCQKZZDOZJRYFM-UHFFFAOYSA-N 270.314 0.699 0 40 CCAB Cc1cccc(C(=O)NCCC(=O)Nc2nc[nH]n2)c1 23143141 XMZSIVQPRSMOGQ-UHFFFAOYSA-N 273.296 0.872 0 40 CCAB CCc1c(C)nc2[nH]c(NC(=O)C(F)(F)F)nn2c1=O 100603833 DIMYENUAZNDQSZ-UHFFFAOYSA-N 289.217 0.789 0 40 CCAB Cn1c(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc(=O)n(C)c1=O 2737145 MHJVJTIODYCDQI-RYUDHWBXSA-N 299.330 0.826 0 40 CCAB COc1ccc(CNC(=O)c2nccnc2N)cc1 13015578 NYQAVUFTNIOCLF-UHFFFAOYSA-N 258.281 0.997 0 40 CCAB CC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O 3850380 DNJSHXYKYRIMOH-VIFPVBQESA-N 251.238 0.547 0 40 CCAB CCn1nc(C)c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1C 27982878 JNTAHTRQIXQWAV-JTQLQIEISA-N 285.369 0.437 0 40 CCAB C[C@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cn1 9304920 ZFNVYNOBELKMBF-LURJTMIESA-N 257.677 0.171 0 40 CCAB O=C(O)C1CN(C(=O)N2CCC[C@H]2CCCO)C1 90034756 PABYTAKFNWHQLX-JTQLQIEISA-N 256.302 0.360 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(C(=O)CC(C3CC3)C3CC3)C2)N1 72290728 NBOYLKPMFZTQBA-HNNXBMFYSA-N 291.351 0.623 0 40 CCAB Cc1ccc(C(=O)N2CCN([C@@H]3CCNC3=O)CC2)s1 84205109 FCYCIYKKCNRJBQ-LLVKDONJSA-N 293.392 0.703 0 40 CCAB C[C@H](C(=O)NCC(F)(F)F)N1CCO[C@H](CN(C)C)C1 70021123 UYPVYSHQABILQK-NXEZZACHSA-N 297.321 0.316 0 40 CCAB CC(C)NC(=O)NC[C@H]1CCN(Cc2cnc(N)nc2)C1 67982616 VSNJWUZDFZEIBA-LLVKDONJSA-N 292.387 0.588 0 40 CCAB C[C@H](O)CN1CCN(C[C@H](O)COCc2ccco2)CC1 71847291 HKJSFHJOHDDRBS-KBPBESRZSA-N 298.383 0.156 0 40 CCAB O=C(CN1CCC[C@H]1Cn1cncn1)Nc1ccncc1 69512581 BVJTULLRIDUWGF-ZDUSSCGKSA-N 286.339 0.776 0 40 CCAB O=C(COCC1CC1)NS(=O)(=O)c1cccnc1 69573448 BMYUXVGFMAVNBN-UHFFFAOYSA-N 270.310 0.313 0 40 CCAB C[C@H](O)CN1CCN(CCOCC(F)(F)F)CC1 69652231 KENRNNHFNOFLGO-JTQLQIEISA-N 270.295 0.564 0 40 CCAB Cc1ncsc1CN(C)C(=O)[C@H]1COCCN1 88372538 APTUBHLKRVPOCO-SECBINFHSA-N 255.343 0.398 0 40 CCAB COCCCOC1CN(C(=O)c2cccnc2)C1 89410340 RHZKHBARECSJBM-UHFFFAOYSA-N 250.298 0.959 0 40 CCAB CC(=O)N1CCc2ccc(S(=O)(=O)N(C)C)cc21 75496573 BFTZGPDMHSCDPN-UHFFFAOYSA-N 268.338 0.846 0 40 CCAB CCCc1nc(CS(=O)(=O)[C@@H](C)C(N)=O)cs1 76218326 VNKJGZPEJQMESS-ZETCQYMHSA-N 276.383 0.884 0 40 CCAB CN(C)C(=O)NC[C@H]1CO[C@@H]2CN(Cc3ccoc3)C[C@H]12 306144274 ZAVDBUBHTUMQRQ-BFHYXJOUSA-N 293.367 0.998 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](CO)[C@@H]1c1ccc2c(c1)OCO2 218135819 VWTSPLBFTNYQJR-JFUSQASVSA-N 270.306 0.534 0 40 CCAB N=C1O[C@H]2CSC[C@H]2N1C(=O)c1cnccn1 72397923 DITFCPDSUKXPPV-SFYZADRCSA-N 250.283 0.368 0 40 CCAB CS(=O)(=O)NCc1nc(COc2ccccc2)no1 78773714 KUWLKVAISKVYPH-UHFFFAOYSA-N 283.309 0.698 0 40 CCAB CCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 225617474 HHDDDYBPEZSSKT-UHFFFAOYSA-N 278.359 0.431 0 40 CCAB CCO[C@@H]1C[C@](O)(CNC(=O)Cc2cnn(C)c2)C1(C)C 191781913 UNTPYKBLIHHYRU-DOMZBBRYSA-N 295.383 0.645 0 40 CCAB CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCCO 222897794 COKRZBMBAOFXCZ-SNVBAGLBSA-N 282.315 0.671 0 40 CCAB CCOCC(=O)NCc1nc(-c2cc[nH]c(=O)c2)no1 225801006 INQXJLKAWRNJHZ-UHFFFAOYSA-N 278.268 0.078 0 40 CCAB CCCCCNC(=O)CN(C)S(=O)(=O)N(C)C 225963234 YSYIIOWPMIXIMC-UHFFFAOYSA-N 265.379 0.031 0 40 CCAB COc1cccc(NC(=O)CNC(=O)c2ccn(C)n2)c1 96192336 IVICHBZCNIXXHA-UHFFFAOYSA-N 288.307 0.797 0 40 CCAB CCn1nc(C)cc1C(=O)NCC(C)(C)S(C)(=O)=O 96451612 UOIUXVRUGMRCHC-UHFFFAOYSA-N 287.385 0.764 0 40 CCAB CC(C)[C@H](O)C(C)(C)CNC(=O)NCCc1ncnn1C 96484205 MODAAVQIKOLPEN-LBPRGKRZSA-N 297.403 0.700 0 40 CCAB Cc1nc(N2CCOCC2)nc2c1COC[C@@]21CCNC1 96244583 BPNNJYOKKYQAND-HNNXBMFYSA-N 290.367 0.383 0 40 CCAB CCC[C@@H](N)C(=O)N1CCN(C(C)=O)C(C)(C)C1 96499774 XWQKZAREJOANTE-LLVKDONJSA-N 255.362 0.583 0 40 CCAB COCc1nn(Cc2noc(C(C)(C)C)n2)c(=O)o1 96494636 IMNBCIGNUOZCRC-UHFFFAOYSA-N 268.273 0.712 0 40 CCAB CN(C)CC(=O)N1CCOC[C@@H](Cc2ccccn2)C1 257329795 XLOMHUSWXDHNKA-ZDUSSCGKSA-N 277.368 0.661 0 40 CCAB Cn1cccc1C(=O)N1CCOC[C@@H]1c1ccn[nH]1 257332467 XXKSJZYSNLQEPS-GFCCVEGCSA-N 260.297 0.962 0 40 CCAB CC(=O)N[C@@H](C)C(=O)NCc1ccccc1CN(C)C 28028979 OCDRJLGZIQBDPT-NSHDSACASA-N 277.368 0.889 0 40 CCAB C[C@@H]1CN(S(=O)(=O)C2CNC2)Cc2ccccc21 923579637 RGSBNFQYWANCFA-SNVBAGLBSA-N 266.366 0.907 0 40 CCAB CCc1nnsc1C(=O)N1CCN(C[C@H](O)CC)CC1 70039688 RIYYVMQPQGCRPC-SNVBAGLBSA-N 298.412 0.629 0 40 CCAB COC(=O)c1ccc(OC)cc1OCC(=O)N(C)C 44866007 DYRPRLOOUOILRK-UHFFFAOYSA-N 267.281 0.949 0 40 CCAB C[C@@H](C(=O)NCc1ccc(-n2cncn2)nc1)n1ccnc1 53357279 MULDBDFHDFGWFW-NSHDSACASA-N 297.322 0.736 0 40 CCAB CCCn1nnnc1CN1CCN2CCC[C@@H]2C1 89960687 CSARHVRWLUIILQ-LLVKDONJSA-N 250.350 0.363 0 40 CCAB COc1ccc(OC)c(/C=C/C(=O)NCC(=O)O)c1 3060745 OAVYYUKEAYWSRW-ZZXKWVIFSA-N 265.265 0.918 0 40 CCAB CCS(=O)(=O)NCC1CCN(C2CCOCC2)CC1 225563948 RRDWYRIHAVWWGY-UHFFFAOYSA-N 290.429 0.817 0 40 CCAB Cc1noc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(N)=O)n1 1908511996 AWKMLSFVPIMWNX-IUCAKERBSA-N 296.327 0.814 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=S)N1CCNC(=O)C1 12820339 NJECNMWYQKTSKP-UWVGGRQHSA-N 255.387 0.871 0 40 CCAB NC(=O)CSCCCCCCSCC(N)=O 16136323 HFWXXNJRHJCLIU-UHFFFAOYSA-N 264.416 0.984 0 40 CCAB CCc1ccc(/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1 199749 JWYWPRKXCCEKHQ-XYOKQWHBSA-N 299.355 0.930 0 40 CCAB Cc1ccc(S(=O)(=O)CCC(=O)O[C@@H](C)C(N)=O)cc1 4285469 PSUSYEFOWKEIFO-JTQLQIEISA-N 299.348 0.576 0 40 CCAB Cc1nccc(N2CCC(NS(=O)(=O)C3CC3)CC2)n1 1888864355 SVYCHPPLUMYMEQ-UHFFFAOYSA-N 296.396 0.836 0 40 CCAB O=C(O)/C=C\C(=O)NC[C@@H]1COc2ccccc2O1 100928388 AYQPUBDBFWSNPV-SSJHQANKSA-N 263.249 0.583 0 40 CCAB O=c1cc(C(F)(F)F)[nH]n1[C@@H]1CCS(=O)(=O)C1 20375324 OJVGQDCVBZJIIF-RXMQYKEDSA-N 270.232 0.555 0 40 CCAB Cc1nc(CN2CCOC[C@](O)(CC(=O)N(C)C)C2)co1 2037940211 DLTQKSGQKXPELL-AWEZNQCLSA-N 297.355 0.025 0 40 CCAB CO[C@H]1CNCCCCc2ccccc2OC[C@@H](O)[C@H]1O 2037971289 WUUOLQCXCKDOGI-VNQPRFMTSA-N 295.379 0.728 0 40 CCAB Nc1cccc(-c2cnc(N3CCNC(=O)C3)nc2)n1 2298052384 CRDAMHPMFDJLDW-UHFFFAOYSA-N 270.296 0.057 0 40 CCAB O=C1O[C@H]2C[C@@]1(O)C[C@@H]1OC3(CCCCC3)O[C@@H]21 136282208 ISPULBJNBWNBEL-QFOLPQNPSA-N 254.282 0.881 0 40 CCAB Cn1c(O)c([C@@H]2NCCc3ccccc32)c(=O)n(C)c1=O 20113207 YHTABYITLXLOPB-GFCCVEGCSA-N 287.319 0.025 0 40 CCAB biogenic CC[C@H](CO)NC(=O)Nc1cccc(S(N)(=O)=O)c1 30985323 QTKCLCNNMLGIMO-MRVPVSSYSA-N 287.341 0.226 0 40 CCAB COc1ccc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)cn1 32657856 CIFKHSMRKPNDKM-SNVBAGLBSA-N 299.352 0.453 0 40 CCAB COC(=O)c1ccccc1S(=O)(=O)N1CCN(C)CC1 47033133 LXTNMGLLBQODQQ-UHFFFAOYSA-N 298.364 0.409 0 40 CCAB CC(C)NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 104187815 SNVFKUBRLPMGOY-FSZOTQKASA-N 262.309 0.318 0 40 CCAB CCCN1C(=O)N[C@]2(O)C(=O)c3ccccc3[C@]12O 216841 QPGYHQIYYFSOSD-QWHCGFSZSA-N 262.265 0.152 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)C[C@@H](N)c1ccccc1 104136674 DODBYKOKOIJMOJ-ZYHUDNBSSA-N 261.325 0.423 0 40 CCAB CN(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 47652186 SYGDHWBMKBMERP-UHFFFAOYSA-N 299.348 0.710 0 40 CCAB CCOC(=O)[C@@H]1[C@H](CCCCO)CC(=O)C[C@@]1(C)C(N)=O 1704928 NZNQCKYUHRBTAI-IFUGULHKSA-N 299.367 0.799 0 40 CCAB CC1(C)OC[C@@H]([C@@H](O)[C@H](O)[C@@H]2COC(C)(C)O2)O1 2242712 ODYBCPSCYHAGHA-AXTSPUMRSA-N 262.302 0.011 0 40 CCAB CCOC(=O)Cn1c(=O)nc(OC)c2ccccc21 3851499 QQQOWGOWNPYVHM-UHFFFAOYSA-N 262.265 0.968 0 40 CCAB C[C@@H]1C(=O)N2C(=O)[C@@H](C)[C@@H](C)C(=O)N2C(=O)[C@@H]1C 4404082 YTTHTJXLGMDAOV-KVFPUHGPSA-N 252.270 0.183 0 40 CCAB CCOC(=O)N1CCN(CC(=O)Nc2cc(C)no2)CC1 12568012 GNMTUSZFEIWFRG-UHFFFAOYSA-N 296.327 0.696 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)NC1CCCC1 24600611 OGIHLTREEANOLD-LLVKDONJSA-N 274.386 0.859 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H]1CN 107915568 UMMLMIGKQPBKLO-SECBINFHSA-N 258.347 0.138 0 40 CCAB CNS(=O)(=O)c1ccccc1N1CCNCC1 35353423 KTDKRNSUMFUILS-UHFFFAOYSA-N 255.343 0.004 0 40 CCAB in-vitro O=C(O)c1cccc(S(=O)(=O)N[C@@H]2CCCOC2)c1 109546284 YDXBNLJQLINTFK-SNVBAGLBSA-N 285.321 0.842 0 40 CCAB NC(=O)NC(=O)CN1CCC[C@H]1C(=O)Nc1ccccc1 26929769 GKKIKUVWKDYXPH-NSHDSACASA-N 290.323 0.284 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2CCCC[C@@H]2CN)C[C@@H](C)O1 44556845 JVMNRJRIUKCJLM-GRYCIOLGSA-N 291.417 0.154 0 40 CCAB C[C@H]1CN(C(=O)c2ccccc2S(C)(=O)=O)CCO1 44896628 XXUKMHKSOOUQHU-JTQLQIEISA-N 283.349 0.951 0 40 CCAB CN(C)CC1CCN(C(=O)[C@@H]2CSCN2)CC1 37826064 HNCIJEBJMLIGAU-NSHDSACASA-N 257.403 0.449 0 40 CCAB CCNC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 10278561 DMDKMGGSZDJTMT-MRVPVSSYSA-N 281.337 0.250 0 40 CCAB CC(C)CNC(=O)CSc1nnc(C(F)(F)F)n1N 3302858 PGVAKOFNUFRGBI-UHFFFAOYSA-N 297.306 0.875 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@@H]4[C@H]5[C@@H]([C@H]2[C@H]53)[C@]41F 104188450 MCRDYFROONDLDI-XXGLBTIISA-N 297.289 0.740 0 40 CCAB C[C@H](NC(=O)c1cnn(C)c1)c1nnc2ccccn12 48374330 KBNLVLSWZAFQNN-VIFPVBQESA-N 270.296 0.954 0 40 CCAB COC[C@H](C)N(C)C(=O)N[C@H](C)c1nncn1C 46961971 UMDSGLZKIXQBOX-DTWKUNHWSA-N 255.322 0.552 0 40 CCAB O[C@@H](CNc1ccc2nnnn2n1)c1ccccc1F 48443866 ORUSRWWQHPQHPU-JTQLQIEISA-N 274.259 0.804 0 40 CCAB CCCn1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1 27971481 LEKQBRDSRROXAE-SECBINFHSA-N 271.342 0.210 0 40 CCAB CCS(=O)(=O)NCc1cccnc1N1CCC[C@@H](O)C1 39399649 IVWHHCNGZFLWEK-GFCCVEGCSA-N 299.396 0.482 0 40 CCAB COc1ccc(OC)c(C(=O)NCc2cn[nH]n2)c1 72311709 BEZJCAXIGMHAMG-UHFFFAOYSA-N 262.269 0.752 0 40 CCAB Cc1ccc(OC[C@@H](O)CN2CCNCC2)cc1 19668692 XVLAXWBXNMSNFV-ZDUSSCGKSA-N 250.342 0.640 0 40 CCAB COc1ccc(/C=C2\C(=O)N(C(C)=O)CC(=O)N2C)cc1 5383054 GKZWZEIYPKKRJG-MDWZMJQESA-N 288.303 0.883 0 40 CCAB CCn1cc(NC(=O)CCC(=O)O)c(C(=O)NC)n1 6490160 COMXNSXNCQTZSI-UHFFFAOYSA-N 268.273 0.066 0 40 CCAB Cc1ccc(S(=O)(=O)N=S(CCO)CCO)cc1 4666840 ZVCFDFABFBIPPS-UHFFFAOYSA-N 291.394 0.470 0 40 CCAB O=C(O)C[S@@](=O)CC(=O)NCc1ccccc1Cl 5514918 OGFNCKVXNSLXFP-GOSISDBHSA-N 289.740 0.790 0 40 CCAB CCS(=O)(=O)NCCc1cn2nc(C)c(C)nc2n1 6665672 BILLLPGIOHYJET-UHFFFAOYSA-N 283.357 0.223 0 40 CCAB O=C(NCCO)C1CCN(C(=O)c2ccc(F)cc2)CC1 408970328 GBVGLBNEUOEUDZ-UHFFFAOYSA-N 294.326 0.786 0 40 CCAB CCOc1ccc(CC(C(N)=O)C(N)=O)cc1CN(C)C 4859392 OYZCZJJQKHIVQK-UHFFFAOYSA-N 293.367 0.276 0 40 CCAB COC(=O)c1ccc(COC(=O)CCCNC(N)=O)cc1 7736404 KNGOMUOSGYOPOZ-UHFFFAOYSA-N 294.307 0.965 0 40 CCAB CN(C)C(=O)COC(=O)c1ccccc1NCCO 7985223 PQIKGAQCSKVXPX-UHFFFAOYSA-N 266.297 0.336 0 40 CCAB Cc1cc(NC(=O)CSCC(=O)NC2CC2)no1 8034873 JPNMWVNOJIQJDB-UHFFFAOYSA-N 269.326 0.933 0 40 CCAB COC(=O)c1ccccc1CN1C[C@@H](C(N)=O)O[C@H](C)C1 92005192 NWOYQQLEUDOYDL-MFKMUULPSA-N 292.335 0.548 0 40 CCAB CCc1n[nH]c(=O)c(CNC(=O)c2ccon2)c1CC 95417493 BBKKRCYKXRUZSU-UHFFFAOYSA-N 276.296 0.813 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)NC[C@@]1(O)CCSC1 75092013 KBKBYIVQRDLELN-AWEZNQCLSA-N 297.424 0.954 0 40 CCAB CCSc1cncc(N2CCN3C(=O)NC[C@@H]3C2)n1 75106412 KIAPZANNXIRZJU-SECBINFHSA-N 279.369 0.802 0 40 CCAB COc1ccccc1CN1CCNC[C@@H]1CCO 66323398 BRRNQLVPFAHEDW-ZDUSSCGKSA-N 250.342 0.851 0 40 CCAB COc1ccccc1CNC(=O)C(=O)NCCCCCO 170389857 DVFLMSDMFBUFLN-UHFFFAOYSA-N 294.351 0.590 0 40 CCAB COCC(=O)N1CCC(Cc2nccn2C)CC1 72381777 JVZJEMZFSXXZIB-UHFFFAOYSA-N 251.330 0.848 0 40 CCAB CCOC(=O)[C@H]1CN(C2CCCCC2)C(=O)C(=O)N1 225794035 MMPPROYGMYNBST-SNVBAGLBSA-N 268.313 0.209 0 40 CCAB COC(=O)CCNC(=O)c1cn(C)c(=O)c2ccccc12 85874716 FITCLMRXAUFKHM-UHFFFAOYSA-N 288.303 0.831 0 40 CCAB biogenic COC(=O)C1(C(=O)OC)Cc2ccccc2CN1C(C)=O 34411983 NXSLBAAENZSPFI-UHFFFAOYSA-N 291.303 0.676 0 40 CCAB COCCNCCNC(=O)c1noc2c1CCCC2 225532450 HTRNBAMKMHJOJY-UHFFFAOYSA-N 267.329 0.519 0 40 CCAB COC(=O)[C@@H]1CCCCC[C@@H]1N[C@@H]1CCN(C)C1=O 195568786 SOKVCMFCGARFLR-GRYCIOLGSA-N 268.357 0.929 0 40 CCAB Cc1ccc(N2CCC3(CC2)OCC(=O)N[C@@H]3C)nn1 96201489 QEGBTISZMWUVFP-LLVKDONJSA-N 276.340 0.659 0 40 CCAB CS(=O)(=O)c1cnc(N)nc1-c1cccc(N)c1 96533053 UOVFADPXKNDQTI-UHFFFAOYSA-N 264.310 0.712 0 40 CCAB C[C@H](NC(=O)c1ccc(O)cc1F)[C@@H]1CN(C)CCO1 97100807 UQSDRRCCNSAYCN-ZANVPECISA-N 282.315 0.980 0 40 CCAB CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1 96055872 GOEFOHWPMWLOBB-DTWKUNHWSA-N 267.358 0.873 0 40 CCAB C[C@@H]1CCc2nn3ccn(CC(=O)O)c(=O)c3c2C1 96516358 OFOLWJRLPYCNHU-MRVPVSSYSA-N 261.281 0.705 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(Cc2cncs2)C1 97235566 GXZKDVUOEPCCHM-SNVBAGLBSA-N 275.399 0.657 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@H]2C1 247495098 CTNGMLNCMFQESP-RYUDHWBXSA-N 281.381 0.405 0 40 CCAB O=C(CC1CC1)N1CC[C@@](O)(CN2CCOCC2)C1 257277754 NZFKSEFBVFGJDC-CQSZACIVSA-N 268.357 0.082 0 40 CCAB Cc1ncc(CN(C)C)c([C@@H]2CCCN2C(=O)CN)n1 257212331 CCWGFBRLJYEHSZ-LBPRGKRZSA-N 277.372 0.469 0 40 CCAB CCc1cc(C(=O)N2CCO[C@](C)(C(=O)NC)C2)no1 257328525 XGAMXRWMLRXWSG-ZDUSSCGKSA-N 281.312 0.214 0 40 CCAB CN(C)C[C@@]1(O)CCCN(C(=O)c2cc[nH]n2)CC1 257242576 IDEFWGWZORTABW-CYBMUJFWSA-N 266.345 0.329 0 40 CCAB O=C(c1cc(O)nc(O)n1)N1CCCC[C@H]1c1ccn[nH]1 257285860 PJEZCGYWGGWGBY-JTQLQIEISA-N 289.295 0.978 0 40 CCAB O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc2ccccc2n1 585284388 HVPZYSJXGDSYHU-MCIONIFRSA-N 288.303 0.085 0 40 CCAB COc1ncc(C(=O)N2CC[C@@]3(CCCO3)C(=O)C2)cn1 585289304 PMCQESJXDRALRJ-AWEZNQCLSA-N 291.307 0.449 0 40 CCAB COC(=O)c1cccc(C(=O)N[C@@H]2CC(=O)N(C)C2)c1 72063026 MKMSWUQKXIZCCC-LLVKDONJSA-N 276.292 0.434 0 40 CCAB C[C@H](C(=O)N[C@@H]1CCN2CCCC[C@H]12)S(C)(=O)=O 40540978 MKNCEXREFDWOFL-GMTAPVOTSA-N 274.386 0.163 0 40 CCAB COCCCNC(=O)c1cn(CC(F)(F)F)nc1N 1548919476 ZTOQGFMTUQWWQB-UHFFFAOYSA-N 280.250 0.794 0 40 CCAB COc1ccc(C(=O)NC[C@@]2(O)CCOC2)cc1F 229681677 VDCPODGLBYNVEK-ZDUSSCGKSA-N 269.272 0.716 0 40 CCAB COc1ccc(-c2cc3c(=O)n(CC(N)=O)ccn3n2)cc1 12414466 XFLKJNXBTVPEQS-UHFFFAOYSA-N 298.302 0.657 0 40 CCAB NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O 3320610 UVRFDJPCASOPHF-UHFFFAOYSA-N 253.302 0.507 0 40 CCAB CCCNC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 3459870 JXVUCCJFXINRIB-OAHLLOKOSA-N 289.335 0.980 0 40 CCAB O=C1NCCC[C@H]1N1CCC(Oc2ncc(F)cn2)CC1 1888834124 RYNYFLOVWKUBNM-GFCCVEGCSA-N 294.330 0.738 0 40 CCAB O=C(N[C@@H]1CCCN(C[C@H]2COCCO2)C1)C1CC1 1889077204 HMNCXCHEVVSHBU-OLZOCXBDSA-N 268.357 0.392 0 40 CCAB Cc1ccc2nc(CN3CCC(O)CC3)cc(=O)n2c1 12944635 MGRWNISKGNIKOL-UHFFFAOYSA-N 273.336 0.960 0 40 CCAB COCCNS(=O)(=O)c1cc(OC)c(OC)cc1F 27967686 XISVMQKRMZBLBQ-UHFFFAOYSA-N 293.316 0.768 0 40 CCAB O=C(CSc1ccncc1)N1CCOC[C@@H](O)C1 77388481 WACZKFUEUHPWTK-JTQLQIEISA-N 268.338 0.393 0 40 CCAB CCC(=O)O[C@H](C)C(=O)Nc1ncnc2nc[nH]c12 26240706 WSVBMVBWPLDOSM-ZCFIWIBFSA-N 263.257 0.633 0 40 CCAB O=C1[C@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2CCN1CCO 1565546315 ZEMNOCGJYUCXHT-QWRGUYRKSA-N 284.331 0.178 0 40 CCAB CC1(C)CC2(CC(C)(C)N1)OC(=O)N(N)[C@@]2(C)O 6668641 BSCUJYQWPVGVOF-NSHDSACASA-N 257.334 0.700 0 40 CCAB NC(=O)C1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 118415 APNHGIFLEPTXPM-ZDUSSCGKSA-N 296.342 0.763 0 40 CCAB CCCc1noc([C@@H](C)N2CCN(C(=O)COC)CC2)n1 40540680 ACPXYRYDCUCBKH-LLVKDONJSA-N 296.371 0.874 0 40 CCAB Cc1nnnn1[C@H](Cc1ccc(F)cc1)C(=O)O 32628347 HGXHEJIMLZVGRV-SNVBAGLBSA-N 250.233 0.989 0 40 CCAB in-vitro C[C@@H]([C@@H](O)c1ccccc1)N(C)CC(=O)N1CCOCC1 525526 CGLMVMMFOQVREH-XJKSGUPXSA-N 292.379 0.899 0 40 CCAB biogenic CC(=O)N1C(=O)Cc2cc3c(cc21)N(C(C)=O)C(=O)C3 3845091 ZWASCRGDWZGHNI-UHFFFAOYSA-N 272.260 0.558 0 40 CCAB O=C1C[C@@H]([P@@](=O)(O)CN2CCCCCC2=O)CO1 4811808 HKOHUMPIZFCECB-SECBINFHSA-N 275.241 0.932 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccnc4)C(=O)[C@@H]13)O2 4885815 SADYJQNJLLWXCC-OHTBPHCPSA-N 286.287 0.448 0 40 CCAB Cc1ccc(C(=O)NC[C@H](C)CN2CCCC2=O)c(=O)[nH]1 75124433 PVDOSHLFRMTTOM-JTQLQIEISA-N 291.351 0.672 0 40 CCAB C[C@H](C(=O)NC(N)=O)N(C)Cc1ccc(F)cc1F 24951881 CIVBUEWEUMGLDP-SSDOTTSWSA-N 271.267 0.980 0 40 CCAB CCCCn1nc(C(=O)O[C@H]2C[C@H](C)OC2=O)ccc1=O 95377696 RGZSHXYKBXKTJS-ONGXEEELSA-N 294.307 0.904 0 40 CCAB O=C(O)[C@H]1C[C@H]1C(=O)NC1CCN(c2ncccn2)CC1 37793186 RZAQGAWCOOOPEQ-MNOVXSKESA-N 290.323 0.282 0 40 CCAB CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C 1831175 OWSCIBZISKRFDA-UHFFFAOYSA-N 279.344 0.901 0 40 CCAB CN1[C@@H]2CC[C@@H]1CC(OC(=O)CCN1CCOCC1)C2 2020524 JBICFMQWCKPGRR-CHWSQXEVSA-N 282.384 0.877 0 40 CCAB O=C(Cn1cnc(C2CCC2)cc1=O)NC1CCOCC1 89701462 YAGSITSGFUKEDO-UHFFFAOYSA-N 291.351 0.806 0 40 CCAB CS[C@H](C)C(=O)/N=c1/[nH]nc(-c2ccccn2)[nH]1 48274706 NCXAQUWJJHVGBX-SSDOTTSWSA-N 263.326 0.979 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1C[C@@H]2[C@H]2C3CCC(CC3)[C@@H]21 101049945 VZEYQDKAECHXEM-IVWMKOAXSA-N 261.325 0.900 0 40 CCAB Cc1nn(C)c2c(=O)n(CC(=O)Nc3ccccc3)nnc12 28559821 NRMGSXJKZBEUKN-UHFFFAOYSA-N 298.306 0.472 0 40 CCAB COCCN1C[C@@H](C(=O)NCc2cccs2)CC1=O 45285796 IYPFDIKZVOVTHP-JTQLQIEISA-N 282.365 0.859 0 40 CCAB O=C(O)CC(=O)N1CCN(Cc2ccccc2)CC1 2457146 GMIQAQQTCRBVGI-UHFFFAOYSA-N 262.309 0.806 0 40 CCAB CONC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O 48303105 FGXNYHSASFRZDP-UHFFFAOYSA-N 298.320 0.531 0 40 CCAB Cc1cc(C)n2nc(S[C@H](C)C(N)=O)nc2n1 3467103 JBRPYSGHMLYSCA-SSDOTTSWSA-N 251.315 0.707 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 48573320 WMLIDRBJHFTYAH-PSASIEDQSA-N 253.258 0.915 0 40 CCAB CCNC(=O)/C=C/c1ccc(CN(C)S(C)(=O)=O)o1 20449776 RUONEPOAVRBCOU-BQYQJAHWSA-N 286.353 0.820 0 40 CCAB CCNC(=S)N[C@@H]1C2CN3CCN(C2)CC1(C)C3 20058143 KCQGMHPAIPKXEY-QWKFWESOSA-N 268.430 0.106 0 40 CCAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@@H](C)C(N)=O 6004454 GZDLGUHTSFERMT-QMMMGPOBSA-N 285.321 0.429 0 40 CCAB COC(=O)c1cccc(C(=O)NC2CCOCC2)n1 64997730 NBUIKTUFMOHIKS-UHFFFAOYSA-N 264.281 0.777 0 40 CCAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(C=O)CC1 408703251 PKLJTRNUTLWEIU-LLVKDONJSA-N 280.299 0.894 0 40 CCAB C[C@H]1CCCN(CCNC(=O)c2ccnn2C)C1 65403726 MNPLLWLSTJOPSZ-NSHDSACASA-N 250.346 0.882 0 40 CCAB CN(C)C(=O)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1 306134736 NWTFFHSNFADDTI-QWHCGFSZSA-N 267.373 0.853 0 40 CCAB O=C1NC(=O)N(OCc2cccc(Cl)c2)C1=O 5671151 VKUSCVBXQVLJKG-UHFFFAOYSA-N 254.629 0.850 0 40 CCAB Cn1c(SCC(=O)NC(N)=O)nc2ccccc21 9337954 NCTUSCVEMWNUFK-UHFFFAOYSA-N 264.310 0.860 0 40 CCAB O=C(NC1=NCCS1)c1cnc2sccn2c1=O 15631313 JELLPGSGIZMMNX-UHFFFAOYSA-N 280.334 0.589 0 40 CCAB CCc1nc2n(n1)C[C@H](NCc1nnnn1C1CC1)CC2 69601100 IMTXXRAGPOKJPA-SECBINFHSA-N 288.359 0.267 0 40 CCAB CCc1nc2n(n1)C[C@H](Nc1ncnc3c1cnn3C)CC2 69620973 ROOBQXXUAPAPRW-SECBINFHSA-N 298.354 0.944 0 40 CCAB CN1CCO[C@H](CNC[C@H](O)COc2ccc(F)cc2)C1 71877192 UZEUBKOZWDBLBJ-DZGCQCFKSA-N 298.358 0.486 0 40 CCAB CCOC(=O)NCCNC(=O)N1C[C@@H](C)O[C@H](C)C1 71879965 FRQVGZOGRWDVIC-NXEZZACHSA-N 273.333 0.551 0 40 CCAB O=C1NCCn2nnc(-c3nc(-c4ccsc4)no3)c21 98212694 YVXCXKNZMJQDJB-UHFFFAOYSA-N 288.292 0.800 0 40 CCAB O=C(CCN[C@@H]1CCS(=O)(=O)C1)OCC(F)(F)F 32501433 LLAUQFHFBXKBKT-SSDOTTSWSA-N 289.275 0.259 0 40 CCAB Cc1nccc([C@@H]2CN(C(=O)c3ccn(C)n3)CCO2)n1 72385794 ARWBMFPODKYBOM-ZDUSSCGKSA-N 287.323 0.732 0 40 CCAB CCCNC(=O)CNS(=O)(=O)c1ccccc1 32551897 VWAYHFWNTZFUKL-UHFFFAOYSA-N 256.327 0.491 0 40 CCAB COc1nccnc1CN(C(=O)[C@H](C)N)C(C)C 79435750 DRAPMXJSPWETKG-VIFPVBQESA-N 252.318 0.569 0 40 CCAB O=CN(Cc1nc2ccccc2[nH]1)[C@H]1CCS(=O)(=O)C1 217390857 MDMKWICWDAOTDI-JTQLQIEISA-N 293.348 0.708 0 40 CCAB O=S(=O)(C1CC1)N1CCCN(c2cnccn2)CC1 374625559 KQBQIOJATJRIHD-UHFFFAOYSA-N 282.369 0.481 0 40 CCAB CN(C)C(=O)[C@H]1CN(Cc2ccncc2)CCN1C 72367943 VSVGYQUWOYWYOW-CYBMUJFWSA-N 262.357 0.286 0 40 CCAB CCOCCCNC(=O)c1nnn(-c2ccccc2)n1 75163285 RSVRKHCFGFOMOS-UHFFFAOYSA-N 275.312 0.819 0 40 CCAB CC(C)CN1Cc2nc(N3CCOCC3)ncc2C1=O 46087999 ISWUAFKQBZKNSW-UHFFFAOYSA-N 276.340 0.925 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc(C(F)(F)F)nc1 40287751 HMPJTGHNPKVYFF-UHFFFAOYSA-N 291.229 0.802 0 40 CCAB COCC[C@@H]1CCCCN(C(=O)[C@@H](C)NC(N)=O)C1 331892051 PQFSLEGVHVVVGY-MNOVXSKESA-N 271.361 0.708 0 40 CCAB CN(C)C(=O)N1C[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2C1 96053978 UEYBNBQFFKWWTN-PHIMTYICSA-N 289.339 0.162 0 40 CCAB COCCN1CCc2ncnc(N3CCOCC3)c2CC1 96255739 YTAPJXUIRQUHBU-UHFFFAOYSA-N 292.383 0.360 0 40 CCAB CNCc1noc(-c2ccc(OC)nc2OC)n1 96511472 MZYSBWGXTXRJLK-UHFFFAOYSA-N 250.258 0.868 0 40 CCAB N[C@H](c1ccccc1)c1n[nH]c(CCN2CCOCC2)n1 95533431 OTVBOGBWOCWNEQ-CQSZACIVSA-N 287.367 0.728 0 40 CCAB CS(=O)(=O)N[C@H]1CCN(C(=O)[C@H]2CC=CCC2)C1 96408557 FZFGLRJNIQOHNV-QWRGUYRKSA-N 272.370 0.493 0 40 CCAB C[C@@H]1CN(C)[C@H](C)C[C@@H]1NC[C@@H]1CC[C@H](C(=O)N(C)C)O1 96491781 OOYKXOOZFXQUPT-NIFZNCRKSA-N 297.443 0.941 0 40 CCAB CS(=O)(=O)c1c(C2CCCC2)nn(CCO)c1N 96527381 FQOCQIJUERZMAR-UHFFFAOYSA-N 273.358 0.519 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H](c2nnn[nH]2)C[C@H]1C(=O)O 95139559 YRZOCWFHBFRXFW-BQBZGAKWSA-N 283.288 0.377 0 40 CCAB c1cnc(CN2CCO[C@H](c3cnccn3)C2)cn1 257246057 ISGIIDRBKHHGMD-ZDUSSCGKSA-N 257.297 0.840 0 40 CCAB CN(C)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccnc1 257296243 RBWMWVSKKOEGQX-LBPRGKRZSA-N 297.380 0.713 0 40 CCAB COCCCNC(=O)c1c(N)cnn1CC(F)(F)F 685936302 PKMPPFSGIPUZOT-UHFFFAOYSA-N 280.250 0.794 0 40 CCAB Cc1noc(C)c1CN1C[C@H]2C(=O)N(C)C(=O)[C@H]2C1 877721049 SPRGNIWTJXJWHJ-PHIMTYICSA-N 263.297 0.338 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1ccc(OC[C@@H]2CO2)cc1 169980466 PFJOOCOFDARPKU-CYBMUJFWSA-N 294.156 0.718 0 40 CCAB COc1nn(C)cc1C(=O)NCC1(OCCO)CCCC1 888106923 CZJJQXVDRRTJPN-UHFFFAOYSA-N 297.355 0.480 0 40 CCAB C[C@H](C(=O)NCc1ccnc(N(C)C)c1)n1cncn1 47539935 XFZKKTWTARNHRX-SNVBAGLBSA-N 274.328 0.617 0 40 CCAB O=C1OCCN1[C@H]1CCN(c2ncncc2F)C1 1775995560 UEFHTPZIGDXXIY-QMMMGPOBSA-N 252.249 0.647 0 40 CCAB CC[C@@H](C)NS(=O)(=O)c1cccc(-n2cnnn2)c1 49392777 GGNCONCWCGSKSK-SECBINFHSA-N 281.341 0.739 0 40 CCAB Cc1nnc2ccc(N3CCCC4(C3)OCCO4)nn12 89604130 ICLMXIPSCUQNMQ-UHFFFAOYSA-N 275.312 0.776 0 40 CCAB Cc1cc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)ncn1 301234352 JKWPKEOTHYFYAW-CYBMUJFWSA-N 290.367 0.860 0 40 CCAB C[C@H]([C@@H](C)S(C)(=O)=O)N(C)CCCCCO 79100364 SAWXFNBKRDYKMY-GHMZBOCLSA-N 251.392 0.902 0 40 CCAB O=S(=O)(c1cccc2cccnc12)N1CC[C@@H](O)C1 95432997 QBYGROWPFOIOCU-LLVKDONJSA-N 278.333 0.990 0 40 CCAB O=C([C@@H]1CCOC1)N1CC[C@](O)(C(F)(F)F)C1 310189860 XNGHYEBJMGZNDT-VXNVDRBHSA-N 253.220 0.549 0 40 CCAB O=C(CSc1nncc2ccccc12)NCCO 5605033 YJWWYGBFPVOFMU-UHFFFAOYSA-N 263.322 0.830 0 40 CCAB CO[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1O 5722389 UKHJYNJLXQXFTI-RGCYKPLRSA-N 268.309 0.685 0 40 CCAB biogenic,in-vitro COC(=O)/C=c1/sc2n(c1=O)[C@H](C)c1ccccc1N=2 5722428 XVZYOHGUODQRAW-XAPLUZPNSA-N 288.328 0.737 0 40 CCAB Cc1ccccc1C(=O)NCC(=O)NCC(=O)C1CC1 155577700 HPKBDFJIBKWENK-UHFFFAOYSA-N 274.320 0.820 0 40 CCAB CNC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 244986288 JODBBOHXAVPEGT-MNOVXSKESA-N 261.325 0.013 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C2(CN)COC2)CC1 258695654 WNOIKMDUPKLYFK-UHFFFAOYSA-N 271.361 0.267 0 40 CCAB Cc1cncc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1 1889098652 FKYUOYMYIMOEHK-NSHDSACASA-N 296.396 0.836 0 40 CCAB O=C([C@H]1CN(Cc2ccccn2)CCO1)N1CCCC1 1889099102 PCWDNJCJWHWNNF-CQSZACIVSA-N 275.352 0.905 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)c1cccc(S(C)(=O)=O)c1 11694212 BHDCEQPXTBCDRR-VIFPVBQESA-N 296.348 0.051 0 40 CCAB Cc1cccc(NC(=O)C[C@@H](NCCO)C(=O)O)c1C 4280103 OSFXSZHYGSPZIT-GFCCVEGCSA-N 280.324 0.667 0 40 CCAB Cc1cc(C)n(CCNC(=O)C(=O)Nc2cc(C)on2)n1 38717156 APHJIYYGVIJRAL-UHFFFAOYSA-N 291.311 0.551 0 40 CCAB CCOC(=O)CCC(=O)N[C@@H]1CCn2nccc2C1 390829504 FBYLOXCDYWAFMW-SNVBAGLBSA-N 265.313 0.657 0 40 CCAB CC(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 25713044 IVLILDDLNLASMP-AWEZNQCLSA-N 274.320 0.681 0 40 CCAB Cc1nc(C)c(CC(=O)Nc2nnc(C)s2)c(=O)[nH]1 31274281 MADGIAXQXNUSDS-UHFFFAOYSA-N 279.325 0.728 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Nc1ccc(C(N)=O)cc1 20303109 WFFKQXYCBSURDR-SSDOTTSWSA-N 264.285 0.042 0 40 CCAB Cc1cc(C)n(CC(=O)NCCN2C[C@H](C)O[C@H](C)C2)n1 40489487 PTZKXQZRPPFPAV-OKILXGFUSA-N 294.399 0.725 0 40 CCAB O=C(NCc1nnc2n1CCC2)[C@@H]1Cc2ccccc2O1 40489876 MYUSBXIEHHVORX-LBPRGKRZSA-N 284.319 0.844 0 40 CCAB CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)O)N1C[C@H](C)O[C@H](C)C1 32057027 BDWVNDDAEYZHIH-USZNOCQGSA-N 286.372 0.710 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)c1ccc2[nH]nnc2c1 37435451 WRSGXPIZEUMBGG-SNVBAGLBSA-N 260.253 0.647 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)NC1CC1 47616910 UUYWYYVFLBFICO-UHFFFAOYSA-N 258.285 0.624 0 40 CCAB COC(OC)[C@]1(CCc2ccccc2)NC(=O)NC1=O 2044114 YIZCBUNMCOAVPD-CQSZACIVSA-N 278.308 0.816 0 40 CCAB CCOC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2150922 LNGPXKWQLHVKQN-NWDGAFQWSA-N 276.336 0.831 0 40 CCAB Cc1cc(CN(C)C(=O)N[C@@H]2CCS(=O)(=O)C2)no1 42869990 WKSNBZOYXKCHPH-SECBINFHSA-N 287.341 0.312 0 40 CCAB CC(=O)c1cccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 1292791 DZCYQKAOPTYRSK-NEPJUHHUSA-N 269.322 0.459 0 40 CCAB Clc1cccc(-c2nnn(Cc3nnn[nH]3)n2)c1 34929189 GEWOONXBOFDFGE-UHFFFAOYSA-N 262.664 0.555 0 40 CCAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC(O)CC2)C1 35612077 XCJULVNRFFVWSR-GHMZBOCLSA-N 276.402 0.666 0 40 CCAB Cc1nn2c(=O)/c(=C\c3ccccc3F)sc2nc1=O 27017002 JYENXCMZGVYRTA-UXBLZVDNSA-N 289.291 0.506 0 40 CCAB CNC(=O)NC(=O)CCSc1nnc(C2CC2)n1C 58245112 YIGRNJHLOSETQF-UHFFFAOYSA-N 283.357 0.630 0 40 CCAB CC[C@@H]1CN([C@@H]2CCOC2=O)CCN1C[C@@H](C)O 72279730 QHNXOWWQDGHQHP-IJLUTSLNSA-N 256.346 0.079 0 40 CCAB CC(C)NC(=O)CNC(=O)NCC(=O)NC1CCCCC1 58556921 UJZWYKADCILAEK-UHFFFAOYSA-N 298.387 0.259 0 40 CCAB O=C(O[C@@H]1CCOC1=O)[C@@H]1COc2ccccc2O1 3317660 SHKSFKYRGGKUTN-MNOVXSKESA-N 264.233 0.685 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2ccc(C(=O)O)cc2)n2ncnc2N1 10272199 ITDLFYVDTSPJKG-LLVKDONJSA-N 299.290 0.751 0 40 CCAB COC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1 2516167 SKLYMDPIMHAIOY-JTQLQIEISA-N 294.307 0.591 0 40 CCAB C[C@@H]1CCCCN1CCNC(=O)[C@@H](C)n1cncn1 46861114 YRGIZULIYCBQPC-VXGBXAGGSA-N 265.361 0.830 0 40 CCAB C[C@@H]1Cc2cccc3c(O)c(C(=O)c4nn[nH]n4)c(=O)n1c23 8984230 BJSPTAWUYPPUFC-ZCFIWIBFSA-N 297.274 0.568 0 40 CCAB C[C@@H](Sc1ccc(Cl)nn1)C(=O)NC(N)=O 48403888 UWYUWWXXBOQCJK-SCSAIBSYSA-N 260.706 0.806 0 40 CCAB Nc1nccnc1C(=O)OCC(=O)NCC1CCCCC1 3567940 INBNJPBWWSTPPO-UHFFFAOYSA-N 292.339 0.912 0 40 CCAB CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)O 4218221 PXMULXKTJMAYLB-ZDUSSCGKSA-N 260.249 0.680 0 40 CCAB O=C(OCc1ccccc1)N1CC(O)(C(=O)O)C1 60048274 BXAHDWSCWXHUOI-UHFFFAOYSA-N 251.238 0.455 0 40 CCAB Cc1noc(C)c1CNC(=O)N[C@@H]1CCS(=O)(=O)C1 65512363 MNGFTNFTUFQNOV-SECBINFHSA-N 287.341 0.278 0 40 CCAB COC[C@H](C)NC(=O)CSc1nnc(N)s1 4988425 AOPOSUYTVQIABV-YFKPBYRVSA-N 262.360 0.364 0 40 CCAB Cc1cnn(C[C@@H]2CN(Cc3cnn(C)c3)CCO2)c1 69454046 LVBVJLMHMLNJJE-AWEZNQCLSA-N 275.356 0.826 0 40 CCAB CC(=O)c1cn(C[C@H]2CCCCO2)c(=O)n(C)c1=O 83862103 KIEYTRAYIBPNTI-SNVBAGLBSA-N 266.297 0.319 0 40 CCAB CCOC(=O)c1csc(-n2[nH]c(C)c(CCO)c2=O)n1 8729981 GKSFJOKSVQRZCM-UHFFFAOYSA-N 297.336 0.642 0 40 CCAB CCOC(=O)Cn1nnnc1COc1ccccc1 73647982 NTGJEWJFOWARIC-UHFFFAOYSA-N 262.269 0.815 0 40 CCAB CCCCCS(=O)(=O)N[C@@H]1CCC(=O)N(C)C1 95939972 CXRIHDBKTACYID-SNVBAGLBSA-N 262.375 0.717 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1CN2CCOC[C@@]2(C)[C@H]1O 306224766 DVLKMULDDOOKFR-NRUUGDAUSA-N 272.345 0.345 0 40 CCAB COC(=O)c1ccccc1O[C@@H]1CN[C@H](C(=O)OC)C1 42783155 POKPPSGEBMJUBT-ONGXEEELSA-N 279.292 0.756 0 40 CCAB Cc1csc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 85469375 WTOMKOQTOPRPEB-OPRDCNLKSA-N 255.339 0.918 0 40 CCAB C/C=C1/C(=O)O[C@]23C=C[C@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43 38187384 VFXXNAVZODKBIW-IIKLJUCWSA-N 290.271 0.843 0 40 CCAB CCn1cc(Br)c(C(=O)NCCCO)n1 32648505 HUAGGYKWSSJDFN-UHFFFAOYSA-N 276.134 0.778 0 40 CCAB CC(=O)N1CCC[C@H](CN(CC(=O)O)C2CC2)C1 79405148 APXOEICEGLCIFF-NSHDSACASA-N 254.330 0.794 0 40 CCAB O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1O 217415538 NUVUTJQEYSAZIO-VXNVDRBHSA-N 268.294 0.087 0 40 CCAB CCN1CCc2c(C)nc(NC(N)=S)nc2C1 72415040 SQTHANWBLHVULG-UHFFFAOYSA-N 251.359 0.819 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)n1 72368480 OEBSISSLZUWEIE-GFCCVEGCSA-N 290.367 0.895 0 40 CCAB NC(=O)CNC(=O)Cc1csc(Nc2ccccn2)n1 49029553 LNJMZTRTZHJTHB-UHFFFAOYSA-N 291.336 0.426 0 40 CCAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N)[C@@H]1O 85544038 WHBKUBZKEBXLNL-LQSBQDLSSA-N 281.308 0.160 0 40 CCAB CNC(=O)c1cccc(N2CCC[C@@H]2C(=O)N(C)C)n1 96453297 ALJSCWXKAHEXOJ-LLVKDONJSA-N 276.340 0.498 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1 96184482 HDEITFRZELNCKZ-ZJUUUORDSA-N 287.410 0.751 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96110672 YSAKJOKKLPMASB-PHIMTYICSA-N 282.369 0.194 0 40 CCAB Cc1nncn1CCNC(=O)[C@H](C)N1[C@@H](C)CC[C@@H]1C 97103212 CIJWYSBCZMTCIP-SRVKXCTJSA-N 279.388 0.964 0 40 CCAB O=C([C@H]1COC2(CCNCC2)C1)N1CCOCC1 96224889 YVZLPRNKGYYAFZ-LLVKDONJSA-N 254.330 0.004 0 40 CCAB CCCN1CCCN(C(=O)NCCN2CCOCC2)CC1 96411857 UGCKMOHZXGSUTF-UHFFFAOYSA-N 298.431 0.446 0 40 CCAB CN1CCO[C@H](C(=O)N2CCCN3CCC[C@H]3C2)C1 245338635 NKWYMAHCDKLDKM-STQMWFEESA-N 267.373 0.014 0 40 CCAB CCOC(=O)c1ccc(O[C@H]2CNC[C@@H]2O)cc1 257227474 FPLKIFXYLMAUHT-RYUDHWBXSA-N 251.282 0.575 0 40 CCAB COC[C@@H]1CCN(C)C2(C1)CN(C(=O)c1ccnnc1)C2 575404126 PZWZONSGNFGGGC-GFCCVEGCSA-N 290.367 0.659 0 40 CCAB C[C@@H](CC(=O)N1CCO[C@@H](C(=O)O)C1)n1ccnc1 576469991 GPBKGFZHIAYRAQ-VHSXEESVSA-N 267.285 0.146 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1Cc1cn(C)cn1 585277728 XHVUGMUZFXJIIY-AWEZNQCLSA-N 280.372 0.537 0 40 CCAB CCN(C)CCNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 65414396 QWOCVRHTOZMZGX-GFCCVEGCSA-N 293.367 0.696 0 40 CCAB COCCNC(=O)N1CCCN(C(=O)C(C)(C)C)CC1 67358380 TYLZVBPBQBRHLV-UHFFFAOYSA-N 285.388 0.923 0 40 CCAB Cc1nn(C)c(Cl)c1CNC[C@H]1CN(C)CCO1 69347306 STICPXFDWJUALX-JTQLQIEISA-N 272.780 0.802 0 40 CCAB Cc1ccc(OCC(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)cc1 85468951 OTSFWMIAKGBISC-SGMGOOAPSA-N 279.336 0.622 0 40 CCAB COc1ccc(OC[C@@H](O)CN2CCNCC2)cc1 19668728 LOHBUGASUBABIT-LBPRGKRZSA-N 266.341 0.340 0 40 CCAB CN([C@@H]1CCN(c2nccs2)C1)S(C)(=O)=O 1888843607 GJAMPAAGATWDBB-MRVPVSSYSA-N 261.372 0.613 0 40 CCAB NC(=O)C(=O)NCC1(c2ccsc2)CCOCC1 952986032 GJDBHDSCSCHTKK-UHFFFAOYSA-N 268.338 0.398 0 40 CCAB Cc1cc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)no1 1889099057 GLWHEPCIJRSPOX-CYBMUJFWSA-N 279.340 0.806 0 40 CCAB FC(F)(F)c1nnc2ccc(N3CCCNCC3)nn12 118487266 DYPHQTAJKPDLFA-UHFFFAOYSA-N 286.261 0.943 0 40 CCAB Cc1nn(CC(=O)N2CCN(C)CC2)c(C)c1Cl 27981963 DIUOCKYLDXARHY-UHFFFAOYSA-N 270.764 0.927 0 40 CCAB CC(=O)N1C[C@H](c2ccccc2)[C@H]2OCC(=O)NC[C@H]21 2037984157 RXQDWGQRKQBYKM-UMVBOHGHSA-N 274.320 0.516 0 40 CCAB C[C@H](O)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)O)c1ccccc1 2060999932 WHYBAOGBAGPFFW-ATZCPNFKSA-N 295.291 0.241 0 40 CCAB C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 100160060 HNBWDTVDZIXTAL-YGWHWJNPSA-N 261.277 0.513 0 40 CCAB O=C1NCCCC[C@@H]1N1CCN(c2ncccn2)CC1 40480385 PXTYGXZYONCLMB-LBPRGKRZSA-N 275.356 0.267 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1cnc2ccccn2c1=O 40488795 PNLIIGLXVZDDCF-JTQLQIEISA-N 273.292 0.603 0 40 CCAB O=C(CN1C(=O)COc2ccccc21)N1CCSCC1 40542196 VWHDVSUVKZIJMS-UHFFFAOYSA-N 292.360 0.987 0 40 CCAB O=C(O)C[C@H]1CCCN1C(=O)CCn1ccnc1 42144434 KZYODUIEDJWARK-SNVBAGLBSA-N 251.286 0.739 0 40 CCAB CC[C@H](C)[C@H](NC(=O)c1ccn(C)c(=O)c1)C(=O)O 37448555 RDYDCVRECMUTNY-KWQFWETISA-N 266.297 0.614 0 40 CCAB Cn1ccc(NC(=O)[C@H](c2ccccc2)n2cnnn2)n1 79487861 IEQXDPDWDXGPEU-LBPRGKRZSA-N 283.295 0.635 0 40 CCAB C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCOCC1 24209275 XKZOMYNVMGWFDI-QMMMGPOBSA-N 283.353 0.506 0 40 CCAB C[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@H]1O 4946343 ARGJBKSQAGWATL-SXVXDFOESA-N 268.298 0.128 0 40 CCAB CN(C)C[C@H]1CC2(C[C@H](CN(C)C)C1=O)OCCO2 4962009 HUKZKSRXCLONOL-VXGBXAGGSA-N 270.373 0.448 0 40 CCAB C[C@H](CS(C)(=O)=O)NC(=O)N1CCC(C)(C)C1 74216357 JVAPWOFKWWPYBX-SECBINFHSA-N 262.375 0.861 0 40 CCAB CNC(=O)c1ccc(NC(=O)[C@@H](C)NC(N)=O)cc1 25259349 XTUXRFVVHRGENB-SSDOTTSWSA-N 264.285 0.042 0 40 CCAB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCC1CC1 44696144 LSIPLKSAXYOWBH-LLVKDONJSA-N 274.386 0.717 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N(C)Cc1ccc(F)c(F)c1 36394868 JMBHLTJIMWINQL-ZETCQYMHSA-N 271.267 0.980 0 40 CCAB O=C1NCCCC[C@H]1NS(=O)(=O)c1ccc(F)cc1 37989551 YIGDSUJKLCXXAD-LLVKDONJSA-N 286.328 0.773 0 40 CCAB Cc1cccc(C)c1NC(=O)CNS(C)(=O)=O 46705143 XMCOVUHOKAXMPT-UHFFFAOYSA-N 256.327 0.791 0 40 CCAB C[C@H](NC[C@@H](C)O)c1cccc(S(N)(=O)=O)c1 37257584 ZXFNITULYCAENX-BDAKNGLRSA-N 258.343 0.365 0 40 CCAB O=c1cc(C(F)(F)F)[nH]n1[C@H]1CCS(=O)(=O)C1 20375327 OJVGQDCVBZJIIF-YFKPBYRVSA-N 270.232 0.555 0 40 CCAB CNC(=O)C1CCN(CCC(=O)Nc2cc(C)on2)CC1 12818064 VDWLKSDXTHRYKX-UHFFFAOYSA-N 294.355 0.770 0 40 CCAB CCOC(=O)c1c[nH]c(NC[C@H]2CCCO2)nc1=O 20636486 OLGRZWBEDTUWES-MRVPVSSYSA-N 267.285 0.538 0 40 CCAB C[C@@H](c1cccnc1)N(C)CC(=O)N1CCNC1=O 93227175 CEUGXJWUOOAEOR-JTQLQIEISA-N 262.313 0.626 0 40 CCAB CC(=O)c1cccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c1 4159060 DZCYQKAOPTYRSK-VXGBXAGGSA-N 269.322 0.459 0 40 CCAB CCN1CCOC[C@@H]1C(=O)OCC(=O)OC(C)(C)C 95454593 JHEZCTFUPCXNFE-SNVBAGLBSA-N 273.329 0.592 0 40 CCAB COC[C@@H](C)NC(=S)NCCCn1ccnc1 5267545 MUXMSUVJGMHVQQ-SNVBAGLBSA-N 256.375 0.772 0 40 CCAB CCO[C@H](C)C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 65440997 GBQSCVOLBXBCJR-MNOVXSKESA-N 292.401 0.199 0 40 CCAB O=C(NC1=NCCS1)[C@H]1CC=CC[C@H]1C(=O)O 5382644 CJKOPVFPYNCVSE-JGVFFNPUSA-N 254.311 0.872 0 40 CCAB O=C(CCn1cnc2ccccc2c1=O)N1CCOCC1 5323445 LNOFBUIEMRKWOI-UHFFFAOYSA-N 287.319 0.645 0 40 CCAB O=C(NCc1ccnc(N2CCOCC2)c1)[C@H]1CCCO1 25289763 SFUGXHWBASMFME-CYBMUJFWSA-N 291.351 0.713 0 40 CCAB O=C(COc1ccccc1Cl)NN1C(=O)CNC1=O 95464752 VRBZJGXOGSCVBT-UHFFFAOYSA-N 283.671 0.302 0 40 CCAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(CO)C2)cc1 91488590 XLIWGMGFNYKETJ-UHFFFAOYSA-N 298.364 0.001 0 40 CCAB CCc1noc([C@@H](C)N2CCN([C@@H]3CCOC3=O)CC2)n1 69433295 BVALFOKOUSGBND-GHMZBOCLSA-N 294.355 0.626 0 40 CCAB CN1C(=N)NC(=O)/C1=C/c1ccc(OCC(=O)O)cc1 8783274 USIBKHOSGPRDOL-POHAHGRESA-N 275.264 0.487 0 40 CCAB c1cnc(N2CCOCC2)c(N2CCOCC2)n1 97049888 QZKAJMGTMMIXFH-UHFFFAOYSA-N 250.302 0.150 0 40 CCAB COCC(=O)NCc1cc(OC)c(OC)c(OC)c1 24384886 ZPTGKUQJXUHKNV-UHFFFAOYSA-N 269.297 0.975 0 40 CCAB C[C@@H](O)CNC(=O)C1=NN(Cc2ccccc2)C(=O)CC1 97391886 RERBJFMJAQXYAS-LLVKDONJSA-N 289.335 0.662 0 40 CCAB Cc1cc2c(N3CCOC[C@H]3C(N)=O)ncnc2s1 97371934 AHBNVUJXOFMZEQ-VIFPVBQESA-N 278.337 0.690 0 40 CCAB COc1ccc(CC[C@@H](C)NC(=O)[C@H]2CNC(=O)N2)cc1 89895671 PMUNIBQDBMJTHW-ZWNOBZJWSA-N 291.351 0.814 0 40 CCAB C[C@]1([C@H]2CCCN(Cc3ccccn3)C2)NC(=O)NC1=O 76059153 ATHPUBASIANEFK-XHDPSFHLSA-N 288.351 0.892 0 40 CCAB COc1ncccc1C(=O)N[C@@H]1CCCC[C@H]1C(N)=O 177776134 AOAXCELRLBKJAM-MWLCHTKSSA-N 277.324 0.864 0 40 CCAB C[C@@H]1CC(=O)n2c(s/c(=C/c3ccccn3)c2=O)=N1 35191125 LTMBYBBKSFWGOR-RYGSOJJJSA-N 273.317 0.186 0 40 CCAB Cn1cc(CCCNc2ncnc3c2CCNCC3)cn1 72417890 NJBOLYWSRNYRPN-UHFFFAOYSA-N 286.383 0.943 0 40 CCAB Cc1cccc2nc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)O)cn12 37448976 USTBCOVWSODJOQ-ONGXEEELSA-N 289.291 0.303 0 40 CCAB Cc1nc(NCC[S@](C)=O)cc([C@H]2CNCCO2)n1 72387875 CFLCAZGOORLIOZ-NSPYISDASA-N 284.385 0.236 0 40 CCAB COC(=O)[C@H](CSC[C@H]1CC[C@H](C)O1)NC(C)=O 225447065 LEVXBOYKQBBISL-GDPRMGEGSA-N 275.370 0.965 0 40 CCAB COc1ccc(C)cc1-n1c(=O)cc(C(=O)O)[nH]c1=O 222650865 TZOOKIBWRRFTGT-UHFFFAOYSA-N 276.248 0.541 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C(C)[C@H]1[C@@H](C)C(=O)N2 45027611 SGHYDAIDDABXKS-OLBFVZFUSA-N 293.319 0.730 0 40 CCAB COCCN1CC[C@@]12CCN(C(=O)[C@@H]1CCCO1)C2 96228658 NSJDGIAJYYFJSQ-GXTWGEPZSA-N 268.357 0.489 0 40 CCAB CCS(=O)(=O)[C@H](CO)C(=O)c1ccc(OC)cc1 96518825 JFQRABXHWGRHIV-LLVKDONJSA-N 272.322 0.674 0 40 CCAB O=S(=O)(c1ccccc1)N1CC(Nc2ncccn2)C1 244986103 JGEHTBNZZDNKMH-UHFFFAOYSA-N 290.348 0.962 0 40 CCAB COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccoc1)C2 247885388 RJMJJYZGWRDJKZ-LLVKDONJSA-N 299.348 0.555 0 40 CCAB CC(C)C(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(C)C)C2 604381896 UDMKFWSXZOAAEE-CQSZACIVSA-N 295.427 0.648 0 40 CCAB biogenic,in-vitro Cc1n[nH]c(C)c1CCC(=O)N1CC[C@@](O)(CN(C)C)C1 257285521 PHOGCKXLALMWCV-OAHLLOKOSA-N 294.399 0.484 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(N)CN)cc1 252515106 HBZQZJJTIIEXSH-MCIONIFRSA-N 282.409 0.806 0 40 CCAB CN1C(=O)CO[C@H]2CN(C(=O)c3ccsc3)C[C@@H]21 257282587 OUJUQSBWIXKFQQ-UWVGGRQHSA-N 266.322 0.430 0 40 CCAB COc1ncnc2c1CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)CC2 585110495 LPFQECKNXMMJAD-PTEHBNRSSA-N 289.335 0.305 0 40 CCAB O=C([C@@H]1CC12CCC2)N1CC2(C1)CS(=O)(=O)C2 910699005 LKIKDMORVSKVCQ-VIFPVBQESA-N 255.339 0.434 0 40 CCAB C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)Cc1ccon1 72300130 GESBMRIWCITUBS-CMPLNLGQSA-N 285.369 0.673 0 40 CCAB CCOC(=O)[C@H]1CCCN([C@@H](C)C(=O)NC(=O)NC)C1 15350397 JNAGOTPMBOYJTN-UWVGGRQHSA-N 285.344 0.106 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCCC1=CCCCC1 36708406 KOGWYFNMLYXHSX-UHFFFAOYSA-N 291.351 0.921 0 40 CCAB C[C@@H](C(=O)NC(C)(C)C)S(=O)(=O)C[C@@H]1CCCO1 45359775 HTMZDSHVKRTEIT-UWVGGRQHSA-N 277.386 0.883 0 40 CCAB O=C(NC1CCS(=O)(=O)CC1)c1nc2ccccc2[nH]1 75103601 XBPRJZVLYJTBPB-UHFFFAOYSA-N 293.348 0.870 0 40 CCAB COc1ccc(CCNC(=O)Cn2cnnn2)cc1 40458912 VWHJYHWLQJYOAJ-UHFFFAOYSA-N 261.285 0.041 0 40 CCAB CCOC(=O)CC(=O)N(C)[C@@H]1CC[S@@](=N)(=O)C1 725349041 APBCSHSCQUWONH-CQLKUDPESA-N 262.331 0.217 0 40 CCAB COc1cccc(NS(=O)(=O)c2cnc(O)[nH]c2=O)c1 5150989 BHAAGECLEJBCHE-UHFFFAOYSA-N 297.292 0.285 0 40 CCAB CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 19936321 FLPXPXXXDORCFE-UHFFFAOYSA-N 256.283 0.809 0 40 CCAB O=C(CN1CCC[C@@H](CO)C1)NCc1ccco1 15260724 JPGLEJGIUUKCMS-LLVKDONJSA-N 252.314 0.600 0 40 CCAB CC[C@@H](C)C(=O)N[C@](O)(C(=O)OC)C(F)(F)F 2305934 KWXHNPFNVYAWSD-XRGYYRRGSA-N 257.208 0.573 0 40 CCAB O=C(O)c1ccc(S(=O)(=O)NCCN2CCCC2)cc1 13093526 WERQTDCGWIKVJD-UHFFFAOYSA-N 298.364 0.759 0 40 CCAB O=C(Cc1ccc(O)cc1)N1CCC(O)(C(=O)O)CC1 262198498 ZPMMSJVQWLXZTM-UHFFFAOYSA-N 279.292 0.373 0 40 CCAB O=C(O)C[C@H](NC(=O)[C@H]1COCCO1)c1ccccc1 36969634 LEWYUPPJTYXLDB-NWDGAFQWSA-N 279.292 0.734 0 40 CCAB NC(=O)CNC(=O)c1ccc(OCC2CCOCC2)nc1 245070551 QOPZPUQEJJSSAF-UHFFFAOYSA-N 293.323 0.102 0 40 CCAB COC[C@@H](NS(=O)(=O)c1sc(C)cc1C)C(=O)O 381068318 ZTJMZSYLCVSKPB-MRVPVSSYSA-N 293.366 0.743 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)C[C@H]1O2 2055739409 WIJMUFWNVZVNFM-YNEHKIRRSA-N 289.335 0.366 0 40 CCAB O=C(c1ccncc1)N1CC(Nc2ncccn2)C1 244983812 ISFNKVIYSZDOFJ-UHFFFAOYSA-N 255.281 0.808 0 40 CCAB Cn1cnnc1CNC(=O)COc1cccc(F)c1 40497627 RVZJKWOJEPCISP-UHFFFAOYSA-N 264.260 0.649 0 40 CCAB COc1ccc(O)c(C(=O)NCC(=O)N(C)C)c1 51770563 BDITZHJZDNVSNK-UHFFFAOYSA-N 252.270 0.219 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCCS1 477994 SNHYIIVBRKLSTJ-UHFFFAOYSA-N 252.299 0.309 0 40 CCAB C[C@H]1CN(C(=O)CNC(=O)c2ccco2)C[C@@H](C)O1 33019083 BGCOTHQGHSUTDB-AOOOYVTPSA-N 266.297 0.645 0 40 CCAB COC(=O)C1=[N+]([O-])c2ccccc2[C@H]1[C@H](O)C(=O)OC 1590402 CAIXDWSEGYEVLC-KOLCDFICSA-N 279.248 0.074 0 40 CCAB COC(=O)[C@@H]1CCC(=O)N1C(=O)Cc1ccc(OC)cc1 1624948 DEKOMQKSXAUMSY-LBPRGKRZSA-N 291.303 0.928 0 40 CCAB C[C@@H]1CNCCN1C(=O)c1cc(=O)[nH]c2ccccc12 54370042 POHVJZPCZYQAOV-SNVBAGLBSA-N 271.320 0.962 0 40 CCAB CN(CCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O 105637237 JHRZFQVXVBQGJH-SDDRHHMPSA-N 288.413 0.820 0 40 CCAB CN(C)CCNC(=O)[C@H]1COc2ccccc2O1 10111587 HTMRANFGRNCGSP-GFCCVEGCSA-N 250.298 0.504 0 40 CCAB Cc1cc(N2CCC[C@H](NS(C)(=O)=O)C2)nc(C)n1 48251805 SVTKHUQEZVXDKK-NSHDSACASA-N 284.385 0.611 0 40 CCAB CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC1CC1 58392472 LTNALTBYBHAEJR-CYBMUJFWSA-N 296.392 0.816 0 40 CCAB OCC(CO)[C@@H]1CCN(c2nccc(C(F)(F)F)n2)C1 72310949 QITSRCRXJSQGQR-MRVPVSSYSA-N 291.273 0.923 0 40 CCAB O[C@H]1C[C@H]2[C@@H]3[C@H](O)C[C@H]4[C@H]5C[C@H](O)[C@H]6[C@@H]1[C@H]2[C@@H]([C@H]56)[C@@H]43 104290369 XQXSPPJNMCEGCY-OYBLUFKESA-N 262.349 0.483 0 40 CCAB O=C(NCCCOCC1CC1)c1ccc[nH]c1=O 48391039 VJCGBFKLPQJZDR-UHFFFAOYSA-N 250.298 0.921 0 40 CCAB CC(C)[C@H](NC(N)=O)C(=O)NCc1ccc2c(c1)OCO2 6083140 LGTZWFBDWJCCJO-LBPRGKRZSA-N 293.323 0.724 0 40 CCAB O=C1CCC(C(=O)OCC(=O)Nc2ccc(F)cc2)=NN1 4349112 HCPATTSGKMLGEP-UHFFFAOYSA-N 293.254 0.573 0 40 CCAB COc1ccc([C@@H]2CNC(=O)[C@H]2C(=O)O)cc1OC 29237672 RNUVHEZFPHRJSB-KWQFWETISA-N 265.265 0.618 0 40 CCAB Cc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 4985272 UXWOVBAEWDNEBJ-UHFFFAOYSA-N 284.319 0.945 0 40 CCAB COc1ccnc(N2CCN(Cc3nccn3C)CC2)n1 69348469 ZEICJTVDLSZBOR-UHFFFAOYSA-N 288.355 0.541 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)CC(C)C)CC1 69739957 CWIHTZNOWIIWNN-ZDUSSCGKSA-N 272.389 0.574 0 40 CCAB C[C@H](NC(=O)CN1CCO[C@H](CN(C)C)C1)C1CC1 69814237 WLQKSFOCSHRRDQ-WCQYABFASA-N 269.389 0.164 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N[C@@H]1CCNC1 95467162 XIURPRLQYRRKJE-SECBINFHSA-N 286.401 0.185 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)c2cc3ccccc3[nH]c2=O)C1 89873018 HIKWCSXJFWJLGH-LLVKDONJSA-N 299.330 0.866 0 40 CCAB COc1ccccc1C(=O)NCCN1CCN(C)CC1 22830029 GIGSTVUZJMWKOX-UHFFFAOYSA-N 277.368 0.672 0 40 CCAB Cc1ccnc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)n1 32611320 ZVNMENJLFMTQOL-VIFPVBQESA-N 284.341 0.148 0 40 CCAB O=NN(CC(=O)O)c1ccc(N(CC(=O)O)N=O)cc1 38600519 IBQYKJNDVOYCOE-UHFFFAOYSA-N 282.212 0.831 0 40 CCAB in-vitro CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CN 218513366 NMRBBKOHHVRJPC-VWYCJHECSA-N 274.773 0.507 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2cc[nH]n2)c1 72364526 DOQABQSKCGEOAG-SNVBAGLBSA-N 281.341 0.669 0 40 CCAB O=c1c2nnc3ccnn3c2ccn1C[C@@H]1CCCO1 40388134 CGJVQUMBQWNYSZ-VIFPVBQESA-N 271.280 0.618 0 40 CCAB CCCC1(CCC)NC(=O)N(CCS(C)(=O)=O)C1=O 48332748 CUSNFSVHNXNGKM-UHFFFAOYSA-N 290.385 0.922 0 40 CCAB CC(C)[C@@H](NC(=O)c1ccc[nH]1)C(=O)N1CCOCC1 84273855 UEGUPUURSLXCLG-GFCCVEGCSA-N 279.340 0.628 0 40 CCAB C[C@@]1(c2ccc(OCC(=O)O)cc2)NC(=O)NC1=O 96838254 HIADXVDECGUWJV-LBPRGKRZSA-N 264.237 0.205 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(C)=O)CC1(C)C 96492506 FGOGPGDNSCIZSM-LBPRGKRZSA-N 258.362 0.327 0 40 CCAB C[C@H]1C[C@H]1C(=O)N1CCN(c2ccnc(N(C)C)n2)CC1 96416570 HFXDRVLHXNLRTC-NWDGAFQWSA-N 289.383 0.847 0 40 CCAB O=C(O)[C@H]1CCCN(c2nccnc2-n2cccn2)C1 96517249 QQAHKCXVVHJBEY-JTQLQIEISA-N 273.296 0.963 0 40 CCAB Cc1cc(S(=O)(=O)NCCNC2CC2)c(C)o1 97234936 OWEAYBOFGNNHSY-UHFFFAOYSA-N 258.343 0.927 0 40 CCAB CCCn1c([S@@](=O)C[C@H]2CCCCO2)n[nH]c1=O 96452438 LAJZDARDCQIJBY-DYBLOJMWSA-N 273.358 0.658 0 40 CCAB C[C@H]1C[C@H]1C(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1 96070872 YFCQZUITHJFBGD-VHSXEESVSA-N 272.370 0.136 0 40 CCAB CS(=O)(=O)c1c(C2CCCCC2)nn(CCO)c1N 96527383 IYNMTKOGWWAMAD-UHFFFAOYSA-N 287.385 0.909 0 40 CCAB C[C@H]1[C@H](C)CCC[C@H]1N1CN=C(NS(C)(=O)=O)NC1 253571478 OZPLGMFKXGJMJB-OUAUKWLOSA-N 288.417 0.537 0 40 CCAB CC(=O)N[C@@H]1CN(Cc2ccccc2C(=O)O)C[C@H]1O 257218609 DDUFHXWPJGTSBC-CHWSQXEVSA-N 278.308 0.066 0 40 CCAB COc1ccc(N2CC[C@H](CN)S2(=O)=O)cc1 260756045 DAIDRPLSDFLSHF-LLVKDONJSA-N 256.327 0.562 0 40 CCAB C[C@@H]1CN(C(=O)NCC23CC(CN2)C3)CCS1 659617742 HXSGZIGSXBWAAX-GRZMOONWSA-N 255.387 0.885 0 40 CCAB C[C@@H](C(=O)NC(N)=O)n1nnc(-c2ccc(Cl)cc2)n1 36885338 PIXSVRVUYVFHPR-LURJTMIESA-N 294.702 0.749 0 40 CCAB Cn1c(O)nc(N2CC(COc3cccnc3)C2)cc1=O 1776001761 KBVMRKYSXAMFSC-UHFFFAOYSA-N 288.307 0.396 0 40 CCAB CS(=O)(=O)NCC(=O)N1CCC[C@H]1C1CCCC1 57048022 BKIPKVGYRIHJLM-NSHDSACASA-N 274.386 0.717 0 40 CCAB CN(CCO)C[C@@H]1COCCN1C(=O)Cc1cccs1 85470042 GROWXJNNJVGBPH-GFCCVEGCSA-N 298.408 0.442 0 40 CCAB Cc1cc(C)n(CCNC(=O)c2cc3n(n2)CCCO3)n1 90626492 SRIOFJMAQNAAON-UHFFFAOYSA-N 289.339 0.909 0 40 CCAB CO[C@]12NC(=O)NC(=O)[C@@]1(c1ccccc1)C[C@@H](C)O2 5759760 PPQCSVAORPBWNF-BIGNPOOSSA-N 276.292 0.873 0 40 CCAB CN(C)CCNS(=O)(=O)c1cccc(C(=O)O)c1 12141672 ZVUGHHXICHDJHH-UHFFFAOYSA-N 272.326 0.225 0 40 CCAB COC(=O)/C=c1\sc2nc3ccccc3n2c1=O 12339136 VLZGIOMCJDKQAH-TWGQIWQCSA-N 260.274 0.582 0 40 CCAB Cn1nnc(NC(=O)c2ccc3c(c2)OCCO3)n1 14258546 DSNQJJGOQHMYDX-UHFFFAOYSA-N 261.241 0.234 0 40 CCAB Cc1c(C(=O)NCC(=O)NC(C)(C)C)cnn1C 19553451 HCMAJEGBLBHGJD-UHFFFAOYSA-N 252.318 0.373 0 40 CCAB NC(=O)c1cc([C@@H]2CNCCO2)nc2ccccc12 35605778 IIHWFNYEFLEVDZ-ZDUSSCGKSA-N 257.293 0.995 0 40 CCAB O=C(CCn1cncn1)NC[C@@H]1Cc2ccccc2O1 19375153 WVRMEYVSRQSSGF-LBPRGKRZSA-N 272.308 0.788 0 40 CCAB COc1ccc(NC(=O)Cn2cnnn2)c(OC)c1 2657654 OPRIDPXTHJJPKZ-UHFFFAOYSA-N 263.257 0.329 0 40 CCAB NC(=O)[C@]1(F)CCN(c2ncnc(C3CC3)c2F)C1 1888834141 TZSOBPLYMQQYMM-LBPRGKRZSA-N 268.267 0.897 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2ncncc2F)CCO1 1888844615 OMEIHSSMBXPYFH-JTQLQIEISA-N 266.276 0.100 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3nc4cnccc4s3)C[C@@H]12 1888903902 RWMQQBIOLWZNJP-KNVOCYPGSA-N 274.305 0.400 0 40 CCAB NC(=O)NC(=O)CCN1CCc2sccc2C1 10107331 IOPQZDCXLFBXFI-UHFFFAOYSA-N 253.327 0.691 0 40 CCAB COc1ccc(OC)c(C(=O)N2CCNC(=O)[C@H]2C)c1 12443733 PQTUKFVPEQCLBS-SECBINFHSA-N 278.308 0.664 0 40 CCAB CCc1ccccc1NC(=O)Cn1ccc(=O)[nH]c1=O 25471456 QYCNQYQAMMKJQT-UHFFFAOYSA-N 273.292 0.738 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)CNc2ccccc2)C1 37394824 ATYZXGDULYONOF-LLVKDONJSA-N 261.325 0.822 0 40 CCAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)NCCN)C2)o1 63179169 CYMORWGJCQWENT-LLVKDONJSA-N 279.340 0.515 0 40 CCAB CCN1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@H]2C1 1565550721 HBFNPMZZZUYQQZ-SBJFKYEJSA-N 294.395 0.448 0 40 CCAB COC(=O)c1ccc(C(=O)NC[C@@]2(O)CCOC2)cc1 270039327 CRCBGIJTVIFQCV-AWEZNQCLSA-N 279.292 0.354 0 40 CCAB Cn1ccc(C(=O)Nc2sccc2C(N)=O)n1 11695546 FOKVCSOTDLRTCE-UHFFFAOYSA-N 250.283 0.833 0 40 CCAB CON(C)C(=O)c1ccc(NS(C)(=O)=O)cc1 32779841 LRVGETADSJCNAG-UHFFFAOYSA-N 258.299 0.692 0 40 CCAB C[C@H](C(=O)N(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 102382472 BQJXSXGXWAWTIJ-DGORSVRFSA-N 276.336 0.660 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1 104191836 JWTNYEDOSIKJAX-HZGVNTEJSA-N 287.341 0.368 0 40 CCAB COc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 40613 HDWONKXCOHHCMF-UHFFFAOYSA-N 261.237 0.324 0 40 CCAB COCCNCC(=O)Nc1ccc2c(c1)CCO2 92495596 DJGYPEJCFALLNO-UHFFFAOYSA-N 250.298 0.796 0 40 CCAB CCCn1c(S[C@@H](C)C(=O)NC2CC2)n[nH]c1=O 7531683 CQUIVXXJGHYCQA-ZETCQYMHSA-N 270.358 0.741 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NC[C@H]1CCS(=O)(=O)C1 44723890 HUOZOUKQKJMLCG-LLVKDONJSA-N 299.396 0.130 0 40 CCAB O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccccc1 58268294 DEBHLHKFGPVFDJ-UHFFFAOYSA-N 287.363 0.723 0 40 CCAB C[C@@H](C(=O)NC[C@@H]1Cc2ccccc2O1)S(C)(=O)=O 48188759 UXFCKDFTPTZYSE-ONGXEEELSA-N 283.349 0.539 0 40 CCAB C=CC(=O)N[C@@H](CS(=O)(=O)O)c1ccccc1 2299740 CGRRTNMGLUWMLJ-JTQLQIEISA-N 255.295 0.918 0 40 CCAB O=C(CCCn1cnc2ccccc2c1=O)Nc1nc[nH]n1 95480995 GQKPJJIBURPCCV-UHFFFAOYSA-N 298.306 0.934 0 40 CCAB CN1CC[C@@]2(c3ccccc3)CCN(C(=O)CO)C[C@@H]12 107260328 NRQUUXVQTZALHV-ZBFHGGJFSA-N 274.364 0.853 0 40 CCAB CCc1ccc(C(=O)NCC(=O)NCCOC)o1 36393877 DHFGYDLIAXEEIB-UHFFFAOYSA-N 254.286 0.334 0 40 CCAB O=C(NCc1ccoc1)N[C@H]1CCCCNC1=O 45668450 BGZVWZCLKXLEEJ-JTQLQIEISA-N 251.286 0.748 0 40 CCAB CC(C)NC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 46018643 MZICKUJEDKDZRH-NSHDSACASA-N 261.325 0.955 0 40 CCAB O=C1NC(C(=O)O)=C[C@@H](c2ccc3c(c2)OCO3)N1 4014584 FYHIMZKGTWCCDI-ZETCQYMHSA-N 262.221 0.738 0 40 CCAB CCCNC(=O)CCCC(=O)N1CCN(CC)CC1 71900110 UAQXPRNEXBFVOK-UHFFFAOYSA-N 269.389 0.847 0 40 CCAB CNS(=O)(=O)c1ccc(N2CCC[C@H](F)C2)nc1 408225217 IZNZKOGXCXPMTB-VIFPVBQESA-N 273.333 0.928 0 40 CCAB Cn1nccc1C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F 6827547 BXPIPMQFBMKRMY-SNVBAGLBSA-N 294.208 0.841 0 40 CCAB COC(=O)C1CCN(c2nccc(OC)n2)CC1 15113792 IOEUQRWCCZGXKF-UHFFFAOYSA-N 251.286 0.875 0 40 CCAB in-vitro CC(=O)N[C@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1 22057133 SMWQTDMSXSQXOI-VXGBXAGGSA-N 289.328 0.598 0 40 CCAB in-vitro OCCn1ccnc1-c1cnc(NC[C@H]2CCCO2)nc1 67894633 XTNFZDWWICGICK-GFCCVEGCSA-N 289.339 0.923 0 40 CCAB CC[C@H]1CN(CCNC(C)=O)CCN1CCOC 70008413 CNNMZBFUANQMSC-ZDUSSCGKSA-N 257.378 0.165 0 40 CCAB Cc1cnn(C[C@H](C)NC[C@H](O)Cn2cccn2)c1 69571468 OMMOVRNJHIHSOH-STQMWFEESA-N 263.345 0.427 0 40 CCAB CCCCn1nnnc1CNCCn1cc(C)cn1 69897060 PATUSKMXAVNLHV-UHFFFAOYSA-N 263.349 0.768 0 40 CCAB CC(C)CN1C(=O)C(=O)N(Cc2cnn(C)c2)C1=O 69847866 KOQGDSODDQXEAU-UHFFFAOYSA-N 264.285 0.367 0 40 CCAB COCCn1cc(CN2CC[C@H]3CC[C@@H](C2)N3)cn1 97095594 HAKMNBBRAIOHON-KGLIPLIRSA-N 264.373 0.856 0 40 CCAB C[C@H](Oc1cccc(F)c1)C(=O)N1CCOC[C@H]1C(=O)O 88375214 OGCUETKXAGFNLD-CABZTGNLSA-N 297.282 0.905 0 40 CCAB COCCN1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1 75124164 VKJIKQDHNLTZBW-UHFFFAOYSA-N 293.367 0.524 0 40 CCAB CN(C)C(=O)[C@@H]1CCCN1[C@@H](CN)C(F)(F)F 37169670 IQSAMYDCVKCCPV-YUMQZZPRSA-N 253.268 0.429 0 40 CCAB Nc1ccccc1OCc1ncc(C(=O)O)c(=O)[nH]1 78400851 PQFRLKYNQZWIDV-UHFFFAOYSA-N 261.237 0.629 0 40 CCAB O=C(N[C@H]1CCCNC1)c1cccc2c1OCCO2 36330513 PREHOFXSYLVIBX-JTQLQIEISA-N 262.309 0.940 0 40 CCAB COC(=O)c1cc2c(=O)n(CCO)ccc2nc1C 38784125 ZEEUSMJZEXQGJB-UHFFFAOYSA-N 262.265 0.484 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1 70270994 DIJFVXTVEQJMDY-UHFFFAOYSA-N 295.364 0.117 0 40 CCAB Cc1cccc(NC(=O)C(=O)NCC2(O)CCOCC2)c1 70638986 LZSZKHYBUCQBCZ-UHFFFAOYSA-N 292.335 0.591 0 40 CCAB Cc1nc(N)cc([C@H]2CN(c3cnccn3)CCO2)n1 72387706 CIOHNQBZJOMDIN-LLVKDONJSA-N 272.312 0.735 0 40 CCAB CN(C)c1c(Br)cncc1S(N)(=O)=O 72210825 GWFFJHHSHKUOMM-UHFFFAOYSA-N 280.147 0.558 0 40 CCAB CCCc1nnc(NC(=O)CN2CSCC2=O)s1 44867999 GUMVZYHBPIFIFB-UHFFFAOYSA-N 286.382 0.962 0 40 CCAB C[C@@H]1CC(=O)c2cc(C(=O)N3CCOCC3)c(=O)[nH]c2C1 49550354 HXXRCAVFFVBDPI-VIFPVBQESA-N 290.319 0.612 0 40 CCAB CCOC(=O)C1=C(CN(C)C2CCCC2)NC(=O)NC1 48391331 DEHJMPPLSKREHC-UHFFFAOYSA-N 281.356 0.991 0 40 CCAB O=C(NCCc1ccccc1)NC[C@]1(O)CCOC1 178944626 VEKOGWIZSGKOMV-CQSZACIVSA-N 264.325 0.680 0 40 CCAB O=C(c1cnccn1)N1CC[C@H](Oc2cnccn2)C1 225793877 QUOYOSZBWPZRHV-JTQLQIEISA-N 271.280 0.560 0 40 CCAB CS(=O)(=O)c1ccccc1C(=O)N1CCOCC1 23680778 YWHUPLHDBHKIBG-UHFFFAOYSA-N 269.322 0.563 0 40 CCAB COC[C@H]1CN(Cc2ccncc2)Cc2nnn(C)c21 96060616 ISONKBMCYSKFFH-GFCCVEGCSA-N 273.340 0.956 0 40 CCAB c1ccc(NC[C@@H]2CCN(c3ccc4nnnn4n3)C2)nc1 97200877 GWOWOLZXYGTGHM-NSHDSACASA-N 296.338 0.853 0 40 CCAB N[C@@H]1CCN(c2nccn(-c3ccc(F)cc3)c2=O)C1 96530588 YGGCJDCAPCAKGT-LLVKDONJSA-N 274.299 0.909 0 40 CCAB CC(C)(C(N)=S)N1CCN(C(C)(C)C(N)=S)CC1 95215258 BUIYCFDLNJAYDB-UHFFFAOYSA-N 288.486 0.733 0 40 CCAB COCc1cnc2n1CCN(C(=O)c1ccnn1C)[C@@H]2C 96208836 PGNLINPNYUSCGN-SNVBAGLBSA-N 289.339 0.980 0 40 CCAB O=C(O)[C@H]1[C@H](C(=O)Nc2cccc(O)c2)[C@H]2C=C[C@H]1O2 245238897 CFHYIRNNPSJJFF-DDHJBXDOSA-N 275.260 0.985 0 40 CCAB C[C@H](N)[C@H]1CCCCN1C(=O)CN1CCCC1=O 63192610 FFENJFJYFRPEJN-WDEREUQCSA-N 253.346 0.337 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CN2CCCCCC2=O)[C@H]1O 257291519 QHISGNFPHFKLSY-JTNHKYCSSA-N 284.356 0.044 0 40 CCAB CCOCC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 257329924 XMAQYNPOXJLQNE-GHMZBOCLSA-N 292.326 0.326 0 40 CCAB Cc1cc(N(C)C)nc(N2CCN(C[C@H](C)O)CC2)n1 69700647 SAUDRBCNFFVLJT-LBPRGKRZSA-N 279.388 0.354 0 40 CCAB O=S(=O)(c1cccs1)N1CC(Nc2cccnn2)C1 585148741 BDNDKTPUQVMRTG-UHFFFAOYSA-N 296.377 1.023 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@@]2(C(=O)O)CCSC2)n1 43511075 IUTUUQANSOOHBU-LBPRGKRZSA-N 283.353 0.576 0 40 CCAB Cc1nsc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889068359 SWNWSUQDHHNNIA-VIFPVBQESA-N 268.342 0.330 0 40 CCAB CC(C)[C@]12O[C@@]3(O)C[C@@]1(CC(=O)[C@@]3(C)O)[C@H](C)CC2=O 1772591580 HALUFSLUMPHPHB-DALJILGISA-N 282.336 0.809 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc4ccccc34)C[C@@H]12 1642709732 KAZCYPDLJWJRSL-AOOOYVTPSA-N 268.276 0.339 0 40 CCAB C/C=C\C(=O)N1CCN(CCNC(=O)/C=C/C)CC1 17300807 UEPDQEHSYFDDDK-UZNMPDEFSA-N 265.357 0.399 0 40 CCAB Cc1nc(=O)n(CC(=O)N(C)CC2(C)COC2)c(C)c1C 19655616 NAVYKPVQIFXPIJ-UHFFFAOYSA-N 293.367 0.663 0 40 CCAB CCOCC(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1 7418724 SAHUYMMVJZLSMU-UHFFFAOYSA-N 291.311 0.547 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)N2CCOCC2)c1C 9953527 AYPOXQPOIDJDRX-UHFFFAOYSA-N 266.297 0.891 0 40 CCAB COCCOc1cc(C(=O)N[C@H](C)COC)ccn1 253405902 TXZXXBOLOMRMDL-SNVBAGLBSA-N 268.313 0.872 0 40 CCAB Cc1cc(C)n([C@H](CNC(=O)C(N)=O)c2ccsc2)n1 575612424 AECZGSRTHMZRCA-LLVKDONJSA-N 292.364 0.752 0 40 CCAB O=C(NCCn1nc(C2CC2)ccc1=O)c1ccccn1 575621199 WKYZGFDFHGAVLX-UHFFFAOYSA-N 284.319 0.946 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@H](CN)C2)cc1 50246497 HBCZITGMWMUCAH-LLVKDONJSA-N 254.355 0.964 0 40 CCAB O=C(NCCCO)c1nc(-c2cccs2)no1 20720464 IHLQEWQLKWNWCL-UHFFFAOYSA-N 253.283 0.910 0 40 CCAB C[C@]1(NC(=O)Cc2ccccc2)CCS(=O)(=O)C1 32667733 JEFBBVKKAWTKIS-ZDUSSCGKSA-N 267.350 0.923 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCS(=O)(=O)C1 32780959 ZNTXZSYJYCBULK-UWVGGRQHSA-N 291.369 0.125 0 40 CCAB CN(C)S(=O)(=O)N(CC(=O)O)c1ccc(F)cc1 21782394 WJNJCDYCDLBIAX-UHFFFAOYSA-N 276.289 0.523 0 40 CCAB Cn1cc(CCCNC(=O)c2ccc(C(N)=O)cn2)cn1 102649716 UKPKTJXKUSQNCT-UHFFFAOYSA-N 287.323 0.277 0 40 CCAB CCNC(=O)CN(C)C(=O)c1cc(=O)[nH]c2ccccc12 47242771 CJUOTCNQKZPNIP-UHFFFAOYSA-N 287.319 0.736 0 40 CCAB CCC(CC)C(=O)N1CCC[C@H](CS(N)(=O)=O)C1 78912764 HQSHRWSJNSEMMT-JTQLQIEISA-N 276.402 0.950 0 40 CCAB Cc1cc(NS(=O)(=O)c2csc(C(N)=O)c2)no1 6681481 QIZVUKWLBLVYNI-UHFFFAOYSA-N 287.322 0.944 0 40 CCAB CC(=O)N1CCC(Nc2ncnc3[nH]ncc23)CC1 12580837 VOVSQUPOAGFWBI-UHFFFAOYSA-N 260.301 0.776 0 40 CCAB Cc1ccccc1NC(=O)CN(C)CC(=O)N(C)C 25793543 SGNGXRBQTAMLBH-UHFFFAOYSA-N 263.341 0.954 0 40 CCAB c1cnc(N2CCN(Cc3nnnn3C3CC3)CC2)cn1 27639002 CSBAAJQSUMKIHE-UHFFFAOYSA-N 286.343 0.120 0 40 CCAB Cc1cc(NC(=O)CCN2CCC(O)CC2)no1 28637765 BWMFODRXAFJDSH-UHFFFAOYSA-N 253.302 0.768 0 40 CCAB C[C@H]1CN(C(=O)CNC(=O)c2ccccc2F)CCO1 11498439 GVUXBDCLTKPDKI-JTQLQIEISA-N 280.299 0.803 0 40 CCAB COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cn1 11545578 PIQWQPBGJZMYMH-UHFFFAOYSA-N 299.334 0.843 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29206970 ARZQCDWSVJQNEK-BBBLOLIVSA-N 260.359 0.183 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)Cc2ccccc2)C1 29207687 YLJDUNPFJSMJLQ-ZDUSSCGKSA-N 296.392 0.769 0 40 CCAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCO1 11891081 HQQZERKHHCYPPS-RYUDHWBXSA-N 263.293 0.978 0 40 CCAB CN(CCc1ccncc1)c1ncnc2c1cnn2CCO 97199863 QLMUEBHVESOXEL-UHFFFAOYSA-N 298.350 0.893 0 40 CCAB CNC(=O)C1(NC(=O)C2=COCCO2)CCCCC1 49316905 DHBLCMQQEAZUOC-UHFFFAOYSA-N 268.313 0.440 0 40 CCAB CN(C)c1cc(CNC(=O)[C@@H]2CCC(=O)N2)ccn1 65575803 RJMXOVFISLUMBA-JTQLQIEISA-N 262.313 0.042 0 40 CCAB C[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1nnc2n1CCCCC2 65575871 ZZVPHUQEIYMWBL-UWVGGRQHSA-N 291.355 0.460 0 40 CCAB COC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccccc2)C1=O 66084119 NLQLENJKXATEDQ-CQSZACIVSA-N 291.307 0.582 0 40 CCAB C[C@@H]1NCCN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@@H]1C 71652565 LFZRDGRVNLECEI-VHSXEESVSA-N 298.364 0.786 0 40 CCAB COC(=O)c1ccc2c(c1)NC(=O)CS2(=O)=O 6857913 DULZVFWKGHGJLI-UHFFFAOYSA-N 255.251 0.199 0 40 CCAB CNC(=O)Cc1noc(-c2cccc(-n3cnnn3)c2)n1 96469476 DAONSIREFCCIMN-UHFFFAOYSA-N 285.267 0.001 0 40 CCAB CCN(C)S(=O)(=O)NC[C@@](C)(O)c1ccsc1 95433182 DGHWIMWERYFPPB-SNVBAGLBSA-N 278.399 0.742 0 40 CCAB in-vitro CCc1noc(Cn2c(-c3cnccn3)noc2=O)n1 69420387 NOAWRMQYTDDRJG-UHFFFAOYSA-N 274.240 0.287 0 40 CCAB C[C@H](NCCC(=O)N1CCOCC1)[C@@H](C)n1cccn1 69920187 WWHPYIIWBHVEBL-QWHCGFSZSA-N 280.372 0.671 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)CC1CCCCC1 95938962 CAHWOMVSBUZOCP-UHFFFAOYSA-N 276.402 0.917 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C1(CN)CN 218352248 QYSMUDXLVGZMEK-WDEREUQCSA-N 288.800 0.754 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)CN)C1 79390201 JRQHPDRCYQOWHM-JTQLQIEISA-N 271.361 0.708 0 40 CCAB CC(=O)N(C[C@@H]1CCCN(CC(=O)O)C1)C1CC1 79418401 JMWMRETXJCCKGI-LLVKDONJSA-N 254.330 0.794 0 40 CCAB O=C(Cc1ccccc1)NC[C@H](O)Cn1ccccc1=O 211127611 UXXMVVJKEFHACA-AWEZNQCLSA-N 286.331 0.568 0 40 CCAB CC(C)NC(=O)Cn1ncn2c(cc3occc32)c1=O 72397693 QCWGFCMBTMFKPG-UHFFFAOYSA-N 274.280 0.767 0 40 CCAB CN1CCC[C@@H]1c1nnc2n1CCN(c1ncccn1)C2 72373974 VHFOETSWHHQXRB-LLVKDONJSA-N 285.355 0.855 0 40 CCAB Nc1cc(S(=O)(=O)N2CC[C@H](O)C2)ccc1Cl 42783826 CRSSAAGAHQMMCD-ZETCQYMHSA-N 276.745 0.678 0 40 CCAB C[C@@H]1CCCN(C(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)C1 225829266 MUDIFKFPMJRUPI-ROHXPCBUSA-N 265.309 0.899 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NC1CCCC1 225696240 CYEWXIMQAJUNGL-VPOLOUISSA-N 251.282 0.699 0 40 CCAB COC[C@H](O)CN1CCNC(=O)[C@H]1c1ccccc1Cl 195559849 QYQADJYJOASBMO-ZWNOBZJWSA-N 298.770 0.820 0 40 CCAB Cn1cnc(S(=O)(=O)NCC[C@@H](O)c2ccccc2)c1 96025836 UHUZAUZOWJFSLX-GFCCVEGCSA-N 295.364 0.822 0 40 CCAB Cc1cc(N2CCC(NC(=O)c3cn(C)nn3)CC2)n[nH]1 238867001 LZXJHGRBOGTRKI-UHFFFAOYSA-N 289.343 0.245 0 40 CCAB O=C([C@H]1CCOC1)N1CC[C@@H](O)[C@@H]1Cc1cccnc1 96200133 FXIZNMQFNSHRRJ-MELADBBJSA-N 276.336 0.622 0 40 CCAB COC[C@@H]1CN(C(=O)c2ccncc2)Cc2nnn(C)c21 96060625 ZYZYCMOBRXNNJP-NSHDSACASA-N 287.323 0.596 0 40 CCAB C[C@@H]1CN(C)[C@H](C)C[C@@H]1NC[C@H]1CC[C@@H](C(=O)N(C)C)O1 245338801 OOYKXOOZFXQUPT-ZSAUSMIDSA-N 297.443 0.941 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)c2cnc(C)cn2)[C@H]1O 257285840 PJDBSROJMFGBKJ-JHJVBQTASA-N 279.340 0.785 0 40 CCAB Cc1cn(C)c([C@@H]2CCCN(S(C)(=O)=O)C2)n1 257311345 UJAFBQRURKVWIM-SNVBAGLBSA-N 257.359 0.868 0 40 CCAB COc1ncc(CN2C[C@H](OC)[C@]3(CCCO3)C2)cn1 257325043 WREYOZMIGGCNOF-JSGCOSHPSA-N 279.340 0.865 0 40 CCAB CC(C)c1noc(OCC(=O)N2CCNC2=O)n1 264564168 YTGCGOUPCIRJBM-UHFFFAOYSA-N 254.246 0.124 0 40 CCAB COc1cn(CC(=O)NCc2ccco2)c(CO)cc1=O 12230832 KDLRCLHROUJGAX-UHFFFAOYSA-N 292.291 0.259 0 40 CCAB O=CN[C@H]1CCCc2nc(N3CCOCC3)ncc21 19292468 PITJZZDCOGSOEN-NSHDSACASA-N 262.313 0.437 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)COc1ccccc1 19391683 QJDOKHSEVVYVPW-GXSJLCMTSA-N 265.265 0.112 0 40 CCAB CS(=O)(=O)C1=C(O)C(=O)N(CCN)[C@H]1c1ccccc1 19831453 PVLFOQYGJCBBPV-JTQLQIEISA-N 296.348 0.343 0 40 CCAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)COC)n1 7419414 UNYIFTTVJCZBLF-UHFFFAOYSA-N 291.311 0.411 0 40 CCAB C[C@@H](C(=O)N1CCSCC1)n1nc2c(cc1=O)CCC2 585150490 OHKPFXRIMBMZFW-JTQLQIEISA-N 293.392 0.868 0 40 CCAB c1cnc(N2C[C@@H]3CN(Cc4cn[nH]c4)C[C@H]3C2)nc1 1203090078 HTMRTDOLZRBAGA-STQMWFEESA-N 270.340 0.768 0 40 CCAB O=C1C[C@@H]2CS(=O)(=O)C[C@H]2N1C1CCCCC1 3623053 SSMBOYUBKSVYSU-MWLCHTKSSA-N 257.355 0.965 0 40 CCAB CC(=O)N1CCC(C(=O)NCC2CC2)(n2cccn2)CC1 2055782240 SODDXKPUSUUSBM-UHFFFAOYSA-N 290.367 0.747 0 40 CCAB O=C1NN(C(=O)c2cccs2)CC2(CCNCC2)O1 19342615 JCHDFPNSZKDYLX-UHFFFAOYSA-N 281.337 0.967 0 40 CCAB O=c1c(-[n+]2ccccc2)c(O)c2cc3c(=O)oc(=O)c3cc12 6884273 OILNOGFYCFWQBU-UHFFFAOYSA-O 294.242 0.525 0 40 CCAB CCOC(=O)[C@H]1CCCN(Cn2nc(O)ccc2=O)C1 15231042 CDOWGOGTAXKLNF-JTQLQIEISA-N 281.312 0.182 0 40 CCAB CC[C@H]1CN(S(=O)(=O)c2cnn(C)c2)CCO1 40528066 IKYCXRYBHZHCQX-VIFPVBQESA-N 259.331 0.220 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@@H](CN)C2)cc1C 50246693 QJJAIXRSLNROEF-NSHDSACASA-N 284.381 0.973 0 40 CCAB COc1cccc(C(=O)NCCNC(=O)[C@@H]2CCCO2)c1 30806929 IQOCQYOKBXTZMY-ZDUSSCGKSA-N 292.335 0.720 0 40 CCAB COCCOCC(=O)N(C)CC(=O)Nc1cccc(F)c1 40461278 APKQPWHNNKVCAG-UHFFFAOYSA-N 298.314 0.886 0 40 CCAB COc1cn(-c2ccccc2)nc1C(=O)NS(C)(=O)=O 40543857 TYSWFKLYAFPKHT-UHFFFAOYSA-N 295.320 0.570 0 40 CCAB COCC[C@@H](NC(=O)[C@H]1COc2ccccc2C1)C(=O)O 52784585 ZVFUMALUGCKGKH-VXGBXAGGSA-N 293.319 0.844 0 40 CCAB Cc1cccc(C(=O)NC(=S)Nc2nnn(C)n2)c1 558147 MOABFYFGXKMGQM-UHFFFAOYSA-N 276.325 0.645 0 40 CCAB CN1N=C(C(=O)Nc2ccc(N(C)C)nc2)CCC1=O 22327184 DTNJNCZLMMOZQI-UHFFFAOYSA-N 275.312 0.694 0 40 CCAB Cc1cc(C(=O)[C@H]2C(=O)N(C)N=C2c2ccncc2)[nH]n1 103553293 JFHZSDUYKPVQAH-NSHDSACASA-N 283.291 0.788 0 40 CCAB CC1(C)C(=O)N[C@H]2CCCC[C@H]2N1C(=O)CCC(=O)O 873726 NIMOMOXLUIGLOQ-VHSXEESVSA-N 282.340 0.899 0 40 CCAB CNC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1 1741221 GEQKEIUJBODICG-UHFFFAOYSA-N 251.242 0.252 0 40 CCAB C[C@H](Oc1ccc(/C=C2\NC(=S)NC2=O)cc1)C(=O)O 2968903 MYZDUUGKTUGUIA-LOBLAWFCSA-N 292.316 0.884 0 40 CCAB CCNC(=O)NC(=O)COC(=O)c1cccc(C)c1O 3457789 IGVYOIQQOJXMKW-UHFFFAOYSA-N 280.280 0.703 0 40 CCAB CCOc1ccc(Cl)c(C(=O)N[C@H](C)C(N)=O)n1 55139116 IHXGLKHNQILOAR-ZCFIWIBFSA-N 271.704 0.737 0 40 CCAB CN(C)CCN1C(=O)[C@]2(C)[C@@H]3CC[C@H](O3)[C@]2(C)C1=O 103978649 VCTWBJRNMQSDPF-TXFQPVFDSA-N 266.341 0.491 0 40 CCAB CC(=O)NC(=O)CSc1nnnn1-c1cccc(C)c1 9911030 PPJIBLSRALMTFN-UHFFFAOYSA-N 291.336 0.726 0 40 CCAB CCOc1ccccc1NC(=O)C(=O)N[C@H](CC)CO 8078593 RHWQYRATINUFMM-SNVBAGLBSA-N 280.324 0.911 0 40 CCAB C[C@@H]1C[C@@H](N2CCN(c3nccs3)CC2)C(=O)O1 43610702 IHUOQWOCNAQQIW-NXEZZACHSA-N 267.354 0.969 0 40 CCAB COc1ncccc1C(=O)NC[C@H]1CCS(=O)(=O)C1 44457128 CXACQEMQGMWSIV-SECBINFHSA-N 284.337 0.255 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)N[C@H](C)CN1CCOCC1 44955087 JWGYOMDLSFKROP-OLZOCXBDSA-N 295.387 0.292 0 40 CCAB Cc1n[nH]c(SCC(=O)NC(=O)c2cccn2C)n1 11658840 FRXNVVNOHJHAPU-UHFFFAOYSA-N 279.325 0.500 0 40 CCAB O=C1CN(C(=O)CN2CCC[C@H]2c2ccsc2)CCN1 48367330 BVUASCXPWQPLSN-LBPRGKRZSA-N 293.392 0.843 0 40 CCAB Cc1cc(NC(=O)NCCc2cnn(C)c2)n(C)n1 46994064 GZGWLUSVIBXGOF-UHFFFAOYSA-N 262.317 0.826 0 40 CCAB CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C 12970902 WROXXULIPCVGOX-ZETCQYMHSA-N 254.311 0.632 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)NCCN2CCOCC2)c1 19618951 LWBFZDZMTSSFSR-UHFFFAOYSA-N 298.408 0.914 0 40 CCAB O=C1CC[C@H](C(=O)NC[C@@H]2Cc3ccccc3O2)N1 65430286 RFIXZQHDRAAPOE-WDEREUQCSA-N 260.293 0.385 0 40 CCAB CCS(=O)(=O)N1CCC[C@@H]1CN(C)CCOC 65626776 UJUAKPHXPXAPHN-LLVKDONJSA-N 264.391 0.379 0 40 CCAB CN(C)CCn1nnnc1S[C@H]1CCCC[C@H]1O 93903851 NBSULBCVOPYHAA-ZJUUUORDSA-N 271.390 0.630 0 40 CCAB CCn1cc(S(=O)(=O)NC[C@@H]2CCN(C3CC3)C2)cn1 96427706 YVOHLCMAENZAMU-NSHDSACASA-N 298.412 0.666 0 40 CCAB CC(C)CN1CCN(c2ccc(C(N)=O)nn2)CC1 96469100 FDZCVUPPPHMKRW-UHFFFAOYSA-N 263.345 0.354 0 40 CCAB O=C1CNC(=O)N1CCCN1CCc2ccccc21 71812699 LETICDCIRRQZNK-UHFFFAOYSA-N 259.309 0.991 0 40 CCAB c1cc2nnnn2nc1N1CCC(C2OCCO2)CC1 69232341 JUENWSSZQQYKBA-UHFFFAOYSA-N 276.300 0.109 0 40 CCAB COc1ccnc(N2CCO[C@H](Cn3cccn3)C2)n1 69391893 CMJDDDAEPBLBFW-NSHDSACASA-N 275.312 0.587 0 40 CCAB Cc1cnn(C[C@H](C)NCC(=O)N2CCOCC2)c1 69778838 ACNQCCCEMFQHIO-LBPRGKRZSA-N 266.345 0.028 0 40 CCAB COCCN1CCN(CC(=O)N(C(C)C)C(C)C)CC1 69840477 RLPJDTRODIWISQ-UHFFFAOYSA-N 285.432 0.896 0 40 CCAB Cc1nnsc1C(=O)Nc1ncnc2nc[nH]c12 72238513 LIYXCTQCFKCBNR-UHFFFAOYSA-N 261.270 0.765 0 40 CCAB Cc1nn(C)c(C(=O)NCCN2CCOCC2)c1Cl 20608334 SQMAFUGOSISKMT-UHFFFAOYSA-N 286.763 0.444 0 40 CCAB C[C@H](NC(=O)N[C@H](C)Cn1ccnc1)c1nncn1C 89904422 WJJLDQAASMNAFE-ZJUUUORDSA-N 277.332 0.461 0 40 CCAB NC(=O)CN1CCO[C@@H](COc2cccc(Cl)c2)C1 217484596 IFVDWOQTUSTBOT-GFCCVEGCSA-N 284.743 0.905 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1N 218138012 WUYKPGAIHJVSNS-HBNTYKKESA-N 255.295 0.253 0 40 CCAB COC(=O)c1cnc2c(c1)CCN(CC(=O)O)C2 35270092 FXHOVLJWBZYEEP-UHFFFAOYSA-N 250.254 0.311 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)C1(CN)CN 218083441 BITOPZIZDMDYRD-STQMWFEESA-N 298.408 0.500 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@H]2CNC(=O)C2)c1 70640564 NZAUSHFUJQVBQD-SECBINFHSA-N 264.281 0.322 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)OCCCCCCO 40167938 FZTJXAVLDMOQGN-NSHDSACASA-N 293.385 0.700 0 40 CCAB CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCCO 222897721 COKRZBMBAOFXCZ-JTQLQIEISA-N 282.315 0.671 0 40 CCAB CCS(=O)(=O)N1CCN(c2nc(C)cnc2C)CC1 195563764 QURNQZHNSQKJNQ-UHFFFAOYSA-N 284.385 0.565 0 40 CCAB O=S(=O)(Cc1ccccc1Cl)C[C@@H](O)CO 96452954 UWKNVXMBSSRWAR-VIFPVBQESA-N 264.730 0.608 0 40 CCAB Cn1nccc1C(=O)NCCC(=O)N1CCCCCC1 96192397 VSHCDDGBXJSKHQ-UHFFFAOYSA-N 278.356 0.943 0 40 CCAB CO[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H]2COC[C@@H]21 96184968 DXCJFZIRUBMLNX-XQQFMLRXSA-N 283.349 0.721 0 40 CCAB COc1ncnc2c1CCN(C(=O)c1ccnnc1)CC2 96255578 DTVCRAIZXFKGAC-UHFFFAOYSA-N 285.307 0.516 0 40 CCAB CN(C)C(=O)N1CCN(C(=O)N[C@H]2C[C@@H]2C(F)F)CC1 335860339 QBEYQOJYNZEQBF-IUCAKERBSA-N 290.314 0.649 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@H]2C1 96053839 UYMBLFJKFQJDIB-STQMWFEESA-N 295.408 0.795 0 40 CCAB CC[C@H](CO)N1CCN(C(=O)c2cncc(F)c2)CC1 96485474 UNUOUZSWPUIELU-CYBMUJFWSA-N 281.331 0.749 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(N)COC 242687843 UXERZTVVPOBAJZ-MGPQQGTHSA-N 299.392 0.940 0 40 CCAB Cc1cnn(CC(=O)N2CCOC[C@H]2c2[nH]ncc2C)c1 257308565 TXEYRYISXWQXQZ-LBPRGKRZSA-N 289.339 0.823 0 40 CCAB CCS(=O)(=O)NCc1ccnc([C@H]2CCCOC2)n1 257335395 YJYRUKGZJLKWJY-JTQLQIEISA-N 285.369 0.810 0 40 CCAB CN(C)C(=O)CN[C@]1(CO)CCOc2ccccc21 252485783 HECUYXACQIVLJT-AWEZNQCLSA-N 264.325 0.335 0 40 CCAB CO[C@H]1CCOC2(C1)CN(S(=O)(=O)c1cccnc1)C2 575403727 JZRYSLIGEDIUQR-NSHDSACASA-N 298.364 0.650 0 40 CCAB Cc1c(CN2Cc3ncn(C)c3C[C@@H]2CO)cnn1C 585094607 FKISYTIXFRAWFI-GFCCVEGCSA-N 275.356 0.381 0 40 CCAB CS(=O)(=O)N1CCC2(CN(C(=O)C3(F)CCC3)C2)C1 585098994 ZZZGCHNBORRYJE-UHFFFAOYSA-N 290.360 0.373 0 40 CCAB CO[C@H](C)C(=O)NCC(C)(C)N1CCC(N(C)C)CC1 68501714 APKHCTBGGJOZJP-GFCCVEGCSA-N 285.432 0.942 0 40 CCAB O=C(N[C@@H]1COc2ccccc2C1)[C@@H]1CSCN1 74911452 HSGUOTYTGBUFTO-QWRGUYRKSA-N 264.350 0.769 0 40 CCAB CCCC(=O)N[C@@H]1CCCN(C(=O)Cn2nccn2)C1 75105103 SCWIXQNDPUOJME-LLVKDONJSA-N 279.344 0.185 0 40 CCAB CC(C)(C)c1cnc(CN2CCOC[C@H]2C(N)=O)o1 92229485 QWRYKNYODGFZMV-VIFPVBQESA-N 267.329 0.658 0 40 CCAB COC(=O)CCn1ccn2nc(C3CC3)cc2c1=O 1888913761 HTFLHWZFUABSOP-UHFFFAOYSA-N 261.281 0.937 0 40 CCAB CCCCN(C)C(=O)CSc1nc(O)cc(=O)[nH]1 13453605 AWUYGFCDDDOXDD-UHFFFAOYSA-N 271.342 0.826 0 40 CCAB CN(C)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 16944525 XDFNIQJKGLDLRT-UHFFFAOYSA-N 293.367 0.641 0 40 CCAB biogenic CNC(=O)[C@]1(C)CCCN1CC(=O)Nc1cc(C)on1 19746785 LWUYFBBIDLHUNK-ZDUSSCGKSA-N 280.328 0.522 0 40 CCAB CN(C)C(=O)[C@H]1CN(c2ccc(F)cc2)CCN1 205705672 AVPCDQUVZDERMG-GFCCVEGCSA-N 251.305 0.692 0 40 CCAB CS(=O)(=O)N1CC[C@H](Cc2ccc(Cl)nn2)C1 205706334 NUGLFVGKRYDVIC-MRVPVSSYSA-N 275.761 0.954 0 40 CCAB Cc1nccnc1N1CCO[C@H](C(=O)NC2CC2)C1 1889065351 IXAFFXQVLSIOPH-NSHDSACASA-N 262.313 0.269 0 40 CCAB Cc1cc(OC2CN(C(=O)N3CCOCC3)C2)ccn1 1889136189 WSIVVISOUXJDFU-UHFFFAOYSA-N 277.324 0.905 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@@H](Oc2ccccn2)C1 238828495 FIHSNWKLDVOVBQ-SNVBAGLBSA-N 276.296 0.680 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC[C@H](c2ccn[nH]2)C1 37840714 AHQKFBKPHMLDDE-VIFPVBQESA-N 281.341 0.701 0 40 CCAB COC(=O)[C@H]1C[C@H]1C(=O)N1CCC(O)(C(F)(F)F)CC1 89951242 RYDOIJWWYKKRPE-SFYZADRCSA-N 295.257 0.711 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)c3cc[nH]n3)CC[C@@H]2C1 1565552039 NXCNOJGTSUGPAM-DGCLKSJQSA-N 278.356 0.593 0 40 CCAB COCC(=O)N1CCO[C@H]2CC[C@H]1[C@H]2OCC1CC1 2055745956 VJBPJAWVRLIVHC-SGMGOOAPSA-N 269.341 0.818 0 40 CCAB COc1ccc(OC)c(-c2ccc(=O)n(CC(N)=O)n2)c1 5409462 GNTDZZZXHFPPHA-UHFFFAOYSA-N 289.291 0.413 0 40 CCAB O=C(Cn1cnnn1)NCCOc1cccc(F)c1 40090727 HINFASKOHFRORE-UHFFFAOYSA-N 265.248 0.007 0 40 CCAB C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)[C@@H]1CCCO1 40501785 UIGHRZGVQUAMLL-SKDRFNHKSA-N 298.364 0.631 0 40 CCAB O=C(C[C@@H]1C(=O)Nc2ncnn21)Nc1ccccc1 20717848 MJZNSZUDWGZFCE-SECBINFHSA-N 257.253 0.800 0 40 CCAB O=C(NCc1nc2ccccc2s1)[C@@H]1C[C@H](O)CN1 40810040 WZUNPAVSYDHTSI-WPRPVWTQSA-N 277.349 0.635 0 40 CCAB Cc1ccccc1CCNC(=O)CC[C@@H]1NC(=O)NC1=O 32678655 SEWLJFXOEUCWCK-LBPRGKRZSA-N 289.335 0.642 0 40 CCAB CN1C(=O)C[C@]2(CC(=O)N(Cc3ccccc3)C2)C1=O 435729 BJXWKDYLCKBAMS-OAHLLOKOSA-N 272.304 0.794 0 40 CCAB CN(C)c1ccc(N(C)C(=O)CN(C)S(C)(=O)=O)cc1 103414577 IGDVEGZFQKITGB-UHFFFAOYSA-N 299.396 0.607 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCC(c2cn[nH]c2)CC1 97203203 CHHOFPYWALNMGZ-SECBINFHSA-N 279.344 0.433 0 40 CCAB O=C(NCCNc1ccccn1)NC[C@@H]1CCCO1 47500619 XPSJDYAKTVPOMY-NSHDSACASA-N 264.329 0.972 0 40 CCAB Cc1nc(CN(C)[C@@H]2CCN([C@@H]3C[C@H](C)OC3=O)C2)no1 78891087 VOWVEGHVLYNRFC-MVWJERBFSA-N 294.355 0.588 0 40 CCAB CCc1nc([C@H]2CCCN2C[C@@H](O)COC)no1 106911249 BYBLZKLZWUOFHA-NXEZZACHSA-N 255.318 0.776 0 40 CCAB COCC(=O)NC[C@@H]1CN(c2ccc(OC)cc2)C(=O)O1 9102419 UCIALUWTLGEPGM-GFCCVEGCSA-N 294.307 0.783 0 40 CCAB Cc1ccc(N[C@H](C(N)=O)[C@H]2C(=O)NC(=O)N[C@@H]2C)cc1 103104646 FEBUAVCDVFWLDD-MIMYLULJSA-N 290.323 0.105 0 40 CCAB CCN(C)S(=O)(=O)N[C@@H](CO)Cc1ccccc1 95432915 XVKSKIDCFNODMP-GFCCVEGCSA-N 272.370 0.376 0 40 CCAB Cn1ccc(NC(=O)c2cccc(-n3cnnn3)c2)n1 12729464 MPSPADUEJKBTBQ-UHFFFAOYSA-N 269.268 0.648 0 40 CCAB C[C@@H](C(N)=O)S(=O)(=O)Cc1nc(-c2ccccc2)no1 36391668 LSPOBBLATCIULN-QMMMGPOBSA-N 295.320 0.525 0 40 CCAB C[C@H]1CO[C@H](C)CN1C(=O)Cn1nc2ccccn2c1=O 45525535 BKIHWQFRPJUBGO-WDEREUQCSA-N 290.323 0.132 0 40 CCAB O=C(O)[C@@H]1CCN(S(=O)(=O)c2cccc(F)c2)C1 62119737 LZECUUSSBZNGMU-MRVPVSSYSA-N 273.285 0.921 0 40 CCAB CN(C(=O)c1ccccc1O)[C@H]1CCS(=O)(=O)C1 11639256 MQHDAFFCZOQSJW-VIFPVBQESA-N 269.322 0.651 0 40 CCAB C[C@@H]1c2cccn2CCN1C(=O)CN1CSCC1=O 29378662 OAASXFBKJFYKGY-SNVBAGLBSA-N 279.365 0.924 0 40 CCAB Cc1nccc(C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)n1 48326218 LFPLIBXZBAINTO-GHMZBOCLSA-N 278.356 0.624 0 40 CCAB Cc1cc(C(=O)NCC(=O)Nc2nccs2)n(C)n1 63658483 MENYUXHKZSTAHR-UHFFFAOYSA-N 279.325 0.554 0 40 CCAB CC1=C(C(N)=O)[C@H](c2ccc(C(=O)O)cc2)n2ncnc2N1 10272198 ITDLFYVDTSPJKG-NSHDSACASA-N 299.290 0.751 0 40 CCAB COCCCN1C(=O)/C(=C\c2cnn(C)c2)N=C1S 2785028 MNWWUSOHRCPVNR-UXBLZVDNSA-N 280.353 0.926 0 40 CCAB Cn1cc(I)c(C(=O)NC2CC2)n1 2763442 IIJQOOUHQBPFBZ-UHFFFAOYSA-N 291.092 0.917 0 40 CCAB CCc1ccc(OCC(=O)N2CCO[C@@H](C(=O)O)C2)cc1 49864819 SSSFBKHFKPCADY-CYBMUJFWSA-N 293.319 0.940 0 40 CCAB COCCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 6238906 VJBOBUSRENHPLW-UHFFFAOYSA-N 280.324 0.726 0 40 CCAB CCCc1noc(CCC(=O)N[C@@H]2CCCCNC2=O)n1 65402353 WZZKBUIJTNJGOD-SNVBAGLBSA-N 294.355 0.740 0 40 CCAB O=C(CN1CCC[C@H]1CO)NC(=O)NCc1cccs1 65586350 XALKGGJCPSETAB-JTQLQIEISA-N 297.380 0.531 0 40 CCAB CCOCCN1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O 84801336 LDVCQINEZJWUOV-ZDUSSCGKSA-N 269.345 0.428 0 40 CCAB Cc1ccn(-c2ccc(C(=O)N(C)CC(N)=O)cc2)n1 65608389 SEARTNLSODPDJR-UHFFFAOYSA-N 272.308 0.738 0 40 CCAB Cc1cnc(NC(=O)CSc2nnc(C)n2N)s1 4679131 KEXMEHGHXXKDBD-UHFFFAOYSA-N 284.370 0.796 0 40 CCAB Cn1cc([C@@H]2CCCN2C(=O)CN2CSCC2=O)cn1 71796945 PVEAWKYDXGHLTM-NSHDSACASA-N 294.380 0.617 0 40 CCAB Cc1cnn(C[C@@H](C)NCC(=O)N2CCOCC2)c1 69778836 ACNQCCCEMFQHIO-GFCCVEGCSA-N 266.345 0.028 0 40 CCAB CCCCn1nnnc1CN[C@@H]1CCc2nc(C)nn2C1 69950674 VZIZVAISZXXCOD-LLVKDONJSA-N 290.375 0.478 0 40 CCAB CS(=O)(=O)CCCS(=O)(=O)Oc1ccccc1F 69950163 LCLHOJNUANKQMH-UHFFFAOYSA-N 296.341 0.969 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)CCc1nc(C2CC2)no1 95971439 ZBLOSTSHKIPMKN-SECBINFHSA-N 279.296 0.955 0 40 CCAB COCCn1ccc(NC(=O)C(=O)NCC2CCC2)n1 72314605 OITUQTNXYLOBPM-UHFFFAOYSA-N 280.328 0.384 0 40 CCAB C[C@@]1([C@@H]2CCCN(CCOCC3CC3)C2)NC(=O)NC1=O 72300806 BPURLECTBMZBHJ-DOMZBBRYSA-N 295.383 0.723 0 40 CCAB O=C(CCN[C@@H]1CCc2ncnn2C1)NC1CCCC1 75603506 DYWQRPSBVDYWIJ-GFCCVEGCSA-N 277.372 0.631 0 40 CCAB COc1ccc(CNc2nnnn2C)c(OC)c1OC 22109708 ZHVDARPTWPNUKC-UHFFFAOYSA-N 279.300 0.848 0 40 CCAB CC1(C)[C@@H](C(=O)N2CCC(C(N)=O)CC2)[C@H]1C(=O)O 34926417 FTRKXRUEJXZQHF-BDAKNGLRSA-N 268.313 0.067 0 40 CCAB CS(=O)(=O)CCN1C(=O)c2ccccc2C1=O 30823008 GKIVYPUVRHBWOX-UHFFFAOYSA-N 253.279 0.327 0 40 CCAB O=C(O)CCN1CCN(C(=O)c2ccco2)CC1 35122404 SOOLMQWARZPSFT-UHFFFAOYSA-N 252.270 0.512 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1nc(-c2cnccn2)no1 42381631 ALCHRKGSZGHPMH-QMMMGPOBSA-N 275.268 0.435 0 40 CCAB Nn1ccc2nc(N3CCSCC3)ncc2c1=O 40175450 LHORTUQFGHJFKU-UHFFFAOYSA-N 263.326 0.059 0 40 CCAB O=C(c1ncccn1)N1CC[C@@H](Oc2cnccn2)C1 225795916 XPAPVJRHBOIBMM-SNVBAGLBSA-N 271.280 0.560 0 40 CCAB CS(=O)(=O)N1C[C@H]2NCc3ccccc3[C@@H]2C1 96268938 WPUNEYDAGRBWAM-NWDGAFQWSA-N 252.339 0.517 0 40 CCAB Cn1cc(N2C[C@@H](C(=O)NC3CCCC3)CC2=O)cn1 96192271 ACEPUGLPBZGJMI-JTQLQIEISA-N 276.340 0.832 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@]2(CCCN(c3ncccn3)C2)CO1 96224836 GDSCWOCXRYVQCD-WFASDCNBSA-N 290.367 0.940 0 40 CCAB CO[C@@H]1CCN(S(=O)(=O)C2CC2)[C@H]1Cc1cnn(C)c1 96200211 HKFQOLAGLLLTSF-QWHCGFSZSA-N 299.396 0.544 0 40 CCAB Cn1c(N2CCC[C@@H](C(=O)O)C2)nc2c(c1=O)CCCC2 96516836 MQRRLSFDLKEOLN-SNVBAGLBSA-N 291.351 0.960 0 40 CCAB CN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cccnc2)C1 96040659 XVKOLYQAWRFGPB-MJBXVCDLSA-N 275.352 0.921 0 40 CCAB O=C(O)CN1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCc1ccco1 247365824 FVFQWZAHVJPYGO-KWBADKCTSA-N 278.308 0.833 0 40 CCAB Cc1c[nH]c([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1 257231563 GHGMLSMKHGDFMV-JTQLQIEISA-N 297.340 0.203 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(Cc2cnccn2)CCO1 257327015 WZNIQNDBELCPPH-CYBMUJFWSA-N 264.329 0.156 0 40 CCAB CN(C)C(=O)[C@@H]1CCCCN1C(=O)c1ccn(C)n1 257237313 HFXWPMMTOCRKLS-NSHDSACASA-N 264.329 0.503 0 40 CCAB C[C@@H](C(=O)O)C(=O)N(Cc1ccc(C(N)=O)cc1)C1CC1 564955764 YXXDXHJTTCZBJK-SECBINFHSA-N 290.319 0.997 0 40 CCAB Cc1nc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)sc1C 575421119 IFBDJVXPRTYPGR-HTQZYQBOSA-N 287.366 0.455 0 40 CCAB CC(C)(C)c1noc(CN2CCNC(=O)CC2)n1 65955123 CVWPCZVJYPCCCH-UHFFFAOYSA-N 252.318 0.689 0 40 CCAB COCCNC(=O)NCC1CCN(c2ncccn2)CC1 43977731 QFBCVYXHXOIDKS-UHFFFAOYSA-N 293.371 0.639 0 40 CCAB CC[C@H](C)NC(=O)[C@H]1CCCCN1S(C)(=O)=O 44868911 BKYNROAVAQGXII-VHSXEESVSA-N 262.375 0.715 0 40 CCAB CCOc1cc2c(cc1CNS(N)(=O)=O)O[C@H](C)C2 95948222 QUMYENKLYZLZJL-MRVPVSSYSA-N 286.353 0.702 0 40 CCAB N=C(N)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 203550935 MLZRRAQFOLZMFE-JTQLQIEISA-N 271.317 0.915 0 40 CCAB Cc1cccc(C)c1N[C@@H]1CS(=O)(=O)C[C@@H]1O 1292811 AXBUVHKPVYDFOB-MNOVXSKESA-N 255.339 0.873 0 40 CCAB O[C@@H](CNCCN1CCNCC1)Cc1ccccc1 19366062 DJLXQIOILSNPTO-OAHLLOKOSA-N 263.385 0.085 0 40 CCAB Cc1cccc(C(=O)NC(=S)NCC(=O)O)c1 226354603 ATBGYNTVXWZSJI-UHFFFAOYSA-N 252.295 0.684 0 40 CCAB CCc1cc(C(=O)N2C[C@H]3CN(C)C[C@@H]3C2)ncn1 1888834975 AKXWGXCALGSLHQ-GHMZBOCLSA-N 260.341 0.673 0 40 CCAB CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1 24050997 COEUVMHNWGHUPK-UHFFFAOYSA-N 289.378 0.875 0 40 CCAB Cn1ncc2c(NCC(=O)N3CCCC3)ncnc21 14333073 FFXXZEKJADPRHN-UHFFFAOYSA-N 260.301 0.398 0 40 CCAB CN1CCCC[C@@]2(CN(C3CCOCC3)CCO2)C1=O 2037985199 AWQWJKXEKDIWPE-OAHLLOKOSA-N 282.384 0.879 0 40 CCAB COc1ccc(C)cc1CC(=O)N(C)[C@@H]1COC[C@H]1O 329357505 GALXTIYNIAITLV-CHWSQXEVSA-N 279.336 0.764 0 40 CCAB CCOC(=O)c1c(C)n[n+]2c(C(=O)OCC)c(C)[nH]n12 12413761 FGRDGWFBGBCEJE-UHFFFAOYSA-O 281.292 0.218 0 40 CCAB Cc1cc(N2CCN(Cc3ncnn3C)CC2)ncn1 1849109675 IPQMOWUPVNNQHF-UHFFFAOYSA-N 273.344 0.236 0 40 CCAB O=C1NC[C@@H]2CN(C(=O)Cc3noc4ccccc34)C[C@H]12 2055781569 OTMBPRFREDWVSL-KOLCDFICSA-N 285.303 0.575 0 40 CCAB Cc1ccc(C)c(NC(=O)C[C@H](NCCN)C(=O)O)c1 32573516 YGVBGQQQYUIBPM-LBPRGKRZSA-N 279.340 0.634 0 40 CCAB O=S(=O)(N[C@H]1CCCN(CCCF)C1)C1CC1 2086864765 HJTCPHBQILPAFP-JTQLQIEISA-N 264.366 0.892 0 40 CCAB CCC(=O)NCC(=O)NC1CCN(c2ccccn2)CC1 40108985 PEBONZSOHYXQON-UHFFFAOYSA-N 290.367 0.693 0 40 CCAB CCOC(=O)N[C@H]1CCCN(Cc2nnnn2C2CC2)C1 40540269 SFUHSXSVKOCVDV-JTQLQIEISA-N 294.359 0.719 0 40 CCAB CN(C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1F 71185184 BXLDAWWNSXVFDZ-UHFFFAOYSA-N 296.345 0.448 0 40 CCAB CCn1cc(/C=C/C(=O)Nc2cn(C)nc2C(=O)O)cn1 2806472 UDUJDPLTEIYTAC-SNAWJCMRSA-N 289.295 0.987 0 40 CCAB COC(=O)c1ccoc1COC(=O)c1nccnc1N 23442638 OQFIJQYIBVYIJT-UHFFFAOYSA-N 277.236 0.795 0 40 CCAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NC1CC1 3563571 GSXJHGFGZWROKU-MRXNPFEDSA-N 299.330 0.659 0 40 CCAB Cc1cc(O)c2n(CC(=O)c3ccccc3)nc[n+]2n1 4662834 ITJFYLJIPUFYGO-UHFFFAOYSA-O 269.284 0.914 0 40 CCAB C[C@H]1CN(C(=O)NCCNc2cnccn2)CCO1 89941139 RTBOLAGNENPVEN-JTQLQIEISA-N 265.317 0.319 0 40 CCAB CN(CC(F)(F)F)C(=O)CSc1cn[nH]n1 89340131 QBKDQHWLNOFNSP-UHFFFAOYSA-N 254.237 0.918 0 40 CCAB C[C@H](OC(=O)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)NC(N)=O 107327798 OZCLPAFEKQLLAK-JBDRJPRFSA-N 254.286 0.549 0 40 CCAB CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 36383590 KCPLJCJAWSWFAE-UHFFFAOYSA-N 279.315 0.928 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@@H]4[C@H]5[C@@H]([C@@H]41)[C@@H]2[C@@]53F 104188440 MCRDYFROONDLDI-KEDCLPNNSA-N 297.289 0.740 0 40 CCAB C[C@@H]1CCCC[C@H]1OCCNC(=O)Cn1cnnn1 47006656 HLJHKWPFBBTKBY-GHMZBOCLSA-N 267.333 0.385 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N(C)[C@H]1CCNC1 71310366 IGZMPVGGGBONGZ-VIFPVBQESA-N 259.331 0.274 0 40 CCAB C[C@@H](Sc1nccn1C1CC1)C(=O)NC(N)=O 14114764 HZNAUWYXXPCJEG-ZCFIWIBFSA-N 254.315 0.894 0 40 CCAB COCCN(C(=O)Cc1cccc(C)c1)[C@H](C)C(N)=O 70014194 HFHKRYREBJSPFZ-GFCCVEGCSA-N 278.352 0.886 0 40 CCAB CCCC(=O)NCCN1CCN(C(=O)CCC)CC1 20581672 UIPWDCJQFRECFP-UHFFFAOYSA-N 269.389 0.847 0 40 CCAB CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 18192602 CHJPNVLGYGRHOY-NXEZZACHSA-N 287.275 0.067 0 40 CCAB CCCn1nnnc1CN(C)C(C)(C)C(=O)OCC 71900632 DRBDPBFOWPPYRP-UHFFFAOYSA-N 269.349 0.857 0 40 CCAB Cc1nnc(NC(=O)N(C)[C@H](C)CS(C)(=O)=O)s1 69915440 IGJKINUWONCSMB-ZCFIWIBFSA-N 292.386 0.743 0 40 CCAB O=C(C1CCN(c2ncccn2)CC1)N1CCOCC1 8992166 VRNIUXUGVGUBJM-UHFFFAOYSA-N 276.340 0.552 0 40 CCAB O=C(NCc1cn[nH]n1)c1cccnc1N1CCCC1 97011470 LGCDKDWOBQVJSH-UHFFFAOYSA-N 272.312 0.730 0 40 CCAB O=C([C@H]1CCOC1)N1CCC[C@H](n2cncn2)C1 72272127 DCZJSLIJRHWERS-QWRGUYRKSA-N 250.302 0.478 0 40 CCAB CCc1ccc(CN2CCN(S(N)(=O)=O)CC2)o1 95982427 OLLAZPKEHOTPKH-UHFFFAOYSA-N 273.358 0.163 0 40 CCAB CN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccco1 71979993 NVLQAYGMTUFSRB-SNVBAGLBSA-N 294.307 0.627 0 40 CCAB CC(C)N1Cc2ncnn2C[C@@H](C(=O)NC2CCC2)C1 306144659 ZLJJNSNBIVBYLH-NSHDSACASA-N 277.372 0.787 0 40 CCAB CCCCn1nnnc1Cn1nc2ccccn2c1=O 73701677 QHWHGYVPCNGXQX-UHFFFAOYSA-N 273.300 0.331 0 40 CCAB CCc1ccc(NCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 30276361 ICWANCXRKRZPIM-CYBMUJFWSA-N 296.392 0.964 0 40 CCAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOC3)C2=O)c(C)[nH]1 129719172 NEBVDTAZARWJOD-CQSZACIVSA-N 291.307 0.525 0 40 CCAB COC(=O)/C=C1/SN(C(=O)OC)N=C1C(=O)OC 35193427 WQKXESSMCHIFLD-SNAWJCMRSA-N 274.254 0.303 0 40 CCAB O=C(c1cc[nH]n1)N1CCc2nc3ccccn3c(=O)c2C1 225778113 ILLKMGBHZAUYMJ-UHFFFAOYSA-N 295.302 0.616 0 40 CCAB CC(=O)N1CCC(N2CCC[C@H](C(=O)O)C2)CC1 228910680 HXHCASQIWDNDKA-NSHDSACASA-N 254.330 0.794 0 40 CCAB COC[C@@H]1CN([C@@H]2CCOC2)Cc2nccn2C1 96187781 OTVSRNVXZACKOO-NWDGAFQWSA-N 251.330 0.750 0 40 CCAB O=C(Nc1ccccc1)N1C[C@H]2CNC(=O)[C@@]2(F)C1 96261730 VKRRHLZCNVUDET-NOZJJQNGSA-N 263.272 0.988 0 40 CCAB CNC(=O)CO[C@H]1CO[C@@]2(CCN(c3cccnc3)C2)C1 96072308 VOJGGCWQIHZPNK-HIFRSBDPSA-N 291.351 0.582 0 40 CCAB CCc1noc(CCC(=O)N2CC[C@](O)(CN(C)C)C2)n1 257301643 RZFRPGCACSZCOW-AWEZNQCLSA-N 296.371 0.090 0 40 CCAB CN1C(=O)CO[C@H]2CN(CCC(F)(F)F)C[C@@H]21 257272076 NAZPTIZSASBVFI-YUMQZZPRSA-N 252.236 0.480 0 40 CCAB CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N(C)C 257278663 ODCYRRUFWMKRFU-KBXIAJHMSA-N 296.342 0.773 0 40 CCAB COCC(=O)N1CC2(C[C@@H](Oc3cnccn3)CCO2)C1 575403775 KGAKFNSONJNPPX-NSHDSACASA-N 293.323 0.262 0 40 CCAB COCCNC(=O)[C@H]1CN(C(=O)C(C)C)Cc2ccnn21 575406292 ZDGFRHSGLLYZII-GFCCVEGCSA-N 294.355 0.185 0 40 CCAB CCCN(Cc1ccc(COC)o1)[C@@H]1COC[C@@H](O)[C@H]1O 585291228 NOGGLGXNNPPLIZ-KFWWJZLASA-N 299.367 0.759 0 40 CCAB CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccon1 585288037 NVTWKDDRBXWQGM-RTXFEEFZSA-N 298.339 0.141 0 40 CCAB CO[C@]1(CCC(N)=O)CCCN(C(=O)c2cnn(C)c2)C1 585275548 GFHQPTAPOPKPGP-AWEZNQCLSA-N 294.355 0.307 0 40 CCAB CCCNC(=O)Nc1ccc(S(N)(=O)=O)cc1 1738018 QFIIFHBPVUTZHA-UHFFFAOYSA-N 257.315 0.866 0 40 CCAB Cc1nc(CC(=O)N2CCN(CCO)CC2)cs1 35107311 OSLHIJAORJZZOS-UHFFFAOYSA-N 269.370 0.131 0 40 CCAB NC(=O)N1CCC[C@@H](C(=O)N2CCSCC2)C1 48332271 QPMXRKUAGFDDPL-SECBINFHSA-N 257.359 0.353 0 40 CCAB CCNC(=O)CN(CC)C(=O)CCc1cnn(C)c1 49179092 MXMOLTNKXKNLEY-UHFFFAOYSA-N 266.345 0.337 0 40 CCAB O=C(c1ccncc1)N1CC2(CC(=O)N(CC3CC3)O2)C1 1549161421 HBHIJLVBVCPDRG-UHFFFAOYSA-N 287.319 0.850 0 40 CCAB Cc1cc(C)nc(N[C@@H](CCC(=O)O)C(=O)O)n1 5541456 IZLLVPLVKRLMFB-QMMMGPOBSA-N 253.258 0.823 0 40 CCAB biogenic C/C=c1\[nH]c(=O)/c(=C\c2ccc(Cl)cc2)[nH]c1=O 1566980 KBGSYULESPNNHJ-IOVOJMICSA-N 262.696 0.346 0 40 CCAB NC(=O)C1CCN(C(=S)NC(=O)c2ccccc2)CC1 226346419 WXIUPTPJIODFNV-UHFFFAOYSA-N 291.376 0.899 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)CC2CCOCC2)[C@@H]1O 643585981 KMIIZOVPPWUUOK-UPJWGTAASA-N 259.346 0.120 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)Cn2ccnc2)cc1 10809435 KXNMLHZRNIACFL-UHFFFAOYSA-N 280.309 0.169 0 40 CCAB CC1CC(C(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)C1 1565553214 OKPPZFSFXGGIJP-WFBLGPOFSA-N 279.340 0.334 0 40 CCAB O=C(c1ccc[n+]([O-])c1)N1CC[C@@H](Oc2ncccn2)C1 575609970 DDWHHFXWUDKGCZ-GFCCVEGCSA-N 286.291 0.404 0 40 CCAB COC(=O)CCNS(=O)(=O)Oc1ccccc1O 40394611 GYKYERZJFHKSIJ-UHFFFAOYSA-N 275.282 0.169 0 40 CCAB CCOC(=O)c1cnc(S[C@@H](C)C(N)=O)nc1N 9339370 VUDDLCZEGHAUIM-YFKPBYRVSA-N 270.314 0.201 0 40 CCAB O=c1c(NCc2cccnc2)c(N2CCOCC2)c1=O 101662694 JGMTVTCRAQTWLL-UHFFFAOYSA-N 273.292 0.126 0 40 CCAB COC(=O)CNC(=O)CCc1nc(-c2ccccc2)no1 61476444 AEAQYLSEXNOYSN-UHFFFAOYSA-N 289.291 0.958 0 40 CCAB CCCn1nnc(NC(=S)NC(=O)C(C)(C)C)n1 559488 JFSAVQHYFCFCDA-UHFFFAOYSA-N 270.362 0.942 0 40 CCAB O=S(=O)(N[C@H]1CCCNC1)c1cccc(F)c1 19279710 GNENRVSFKFTRMK-JTQLQIEISA-N 258.318 0.856 0 40 CCAB in-vitro CCC[C@@H](NC(=O)CNC(=O)C(C)(C)C)C(=O)O 2272463 SJBOIMQYLRCZSQ-MRVPVSSYSA-N 258.318 0.518 0 40 CCAB Cc1nn2c(=O)cc(C[C@H]3CNCCO3)[nH]c2c1C 23581411 OFXSTHZEQGDISY-NSHDSACASA-N 262.313 0.170 0 40 CCAB CCN(CCCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24908678 SALCKEVDBGXBMJ-UHFFFAOYSA-N 298.387 0.638 0 40 CCAB O=S1(=O)C[C@]2(N3CCOCC3)[C@H]3CC[C@@H](C3)[C@H]21 104192640 RUGMJOGAFIJJNR-YFKTTZPYSA-N 257.355 0.284 0 40 CCAB Cn1ncc2c(=O)[nH]c(CN3C[C@H]4CC[C@H]3C4)nc21 106573183 AEYGSHBWLLCYPB-IUCAKERBSA-N 259.313 0.641 0 40 CCAB C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cn(C)cn1 106911708 GFLSSWNRQNSKKK-QWRGUYRKSA-N 284.385 0.277 0 40 CCAB C[C@H]1CC[C@H](C(N)=O)CN1C(=O)C(=O)Nc1ccccc1 56017863 PEOZHDLPRYSAAY-QWRGUYRKSA-N 289.335 0.738 0 40 CCAB O=C(O)[C@H]1CN(C(=O)c2cccc3c2OCCO3)CCO1 43702580 WGVCNHVPWFIVBQ-LLVKDONJSA-N 293.275 0.383 0 40 CCAB Cc1ccc(S(=O)(=O)Cc2noc(CN)n2)cc1 248017465 LEJKMBNFDMVOIQ-UHFFFAOYSA-N 267.310 0.811 0 40 CCAB Cc1ccc(CNC(=O)C[S@](=O)CC(=O)O)cc1 5363061 CUWXNCKFXYYJLE-GOSISDBHSA-N 269.322 0.445 0 40 CCAB CN(CC(=O)N[C@@H]1C[C@@H]1c1ccccc1)S(C)(=O)=O 67515270 GUWLZCVODNTMML-VXGBXAGGSA-N 282.365 0.550 0 40 CCAB Cn1cc([C@H]2CCCN2CCC(=O)N2CCOCC2)cn1 71797202 GGXSPSSODSCLNZ-CQSZACIVSA-N 292.383 0.806 0 40 CCAB CC(C)(C)OC(=O)N1[C@H]2C[C@@H]([C@H]1C(=O)O)[C@H](O)C2 91303940 SDTKFYMBKIVOOR-KDXUFGMBSA-N 257.286 0.830 0 40 CCAB in-vitro Cc1cc(C)n(C[C@H]2CN(CC(=O)N3CCC3)CCO2)n1 69349920 KTWGOQBYOGAAAV-CQSZACIVSA-N 292.383 0.433 0 40 CCAB CCN(C)CCNC(=O)CS(=O)(=O)C1CCCC1 71904026 JYLKPOQHHADTMN-UHFFFAOYSA-N 276.402 0.412 0 40 CCAB COc1ccnc(N2CCO[C@H](CN(C)C)C2)n1 69665703 UCJQTBIIFXLNHM-SNVBAGLBSA-N 252.318 0.252 0 40 CCAB CCCc1n[nH]c(SCCNS(=O)(=O)CC)n1 68045156 FTYCHMAJOISUJS-UHFFFAOYSA-N 278.403 0.789 0 40 CCAB Cn1cc(CN[C@@H]2CCCCC[C@H]2C(N)=O)cn1 97113890 IKTPKQJLOODFED-VXGBXAGGSA-N 250.346 0.944 0 40 CCAB CSC[C@H](C)N(C)CCN1CCCS1(=O)=O 95431392 QOZGFZOAAQKAKU-JTQLQIEISA-N 266.432 0.705 0 40 CCAB Nc1noc(CCNC(=O)Cc2cc(F)ccc2F)n1 95406981 CKJVUBZTGYMIIC-UHFFFAOYSA-N 282.250 0.831 0 40 CCAB CCc1nc([C@@H]2CCCN2CCN2C(=O)CNC2=O)no1 75573226 FKQLIPJTAJOTRI-VIFPVBQESA-N 293.327 0.321 0 40 CCAB COC[C@@]1(C)NC(=O)N(CCCOCC(F)(F)F)C1=O 76019698 HYLLREJGSHAFGZ-SNVBAGLBSA-N 298.261 0.912 0 40 CCAB COC(=O)C1=NN(C(=O)C2CC2)[C@](O)(C(C)(C)C)C1 408949824 GFUHOZPPADGJBL-CYBMUJFWSA-N 268.313 0.892 0 40 CCAB COC[C@](C)(O)CNC(=O)C(=O)Nc1ccc(OC)cc1 70643989 HVVQSZKVHQZNQF-CQSZACIVSA-N 296.323 0.147 0 40 CCAB O=C([C@@H]1CCc2n[nH]c(=O)cc2C1)N1CCSCC1 217567968 LESOBCUFEWKXRI-SECBINFHSA-N 279.365 0.450 0 40 CCAB CN(C)S(=O)(=O)N(C)CC(=O)NCCc1ccccc1 225961868 HVVBPTRBEUHHAB-UHFFFAOYSA-N 299.396 0.084 0 40 CCAB Nc1c(I)cnn1CCO 87418569 GLOXNXGAZZMNLP-UHFFFAOYSA-N 253.043 0.062 0 40 CCAB CS(=O)(=O)N[C@@H](CC(N)=O)c1ccc(F)cc1 225944560 LWRRYMRNMBOTCJ-VIFPVBQESA-N 260.290 0.291 0 40 CCAB CCOC(=O)C1CCN(C(=O)CCC(=O)N(C)C)CC1 199415683 GRYWEHGFMNDWDS-UHFFFAOYSA-N 284.356 0.657 0 40 CCAB CN(C)C(=O)CCCSc1nnnn1C1CC1 191750423 UZOBOUWVNKEORB-UHFFFAOYSA-N 255.347 0.969 0 40 CCAB COCCN1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2C 96143003 GTDLEHRITWUHBT-AWEZNQCLSA-N 296.392 0.868 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccco3)C[C@H]2N1C 96054212 GQDZIMVSLMEDAB-GARJFASQSA-N 277.324 0.170 0 40 CCAB CN1C[C@@H](C(=O)Nc2ccc3c(c2)COC3=O)CC1=O 95472883 IGXWNBKYRHAFTE-QMMMGPOBSA-N 274.276 0.774 0 40 CCAB CC[C@@H](C)NC(=O)N1Cc2[nH]nc(COCCO)c2C1 96094732 HHTOERCHZIUQPI-SECBINFHSA-N 282.344 0.742 0 40 CCAB C[C@@H](O)[C@](Cl)(Br)S(C)(=O)=O 96519793 XOYSGRBZJBUIOS-QWWZWVQMSA-N 251.529 0.699 0 40 CCAB O=C(NC1CCC1)[C@@H]1CCC2(CN(c3nncs3)C2)O1 96078059 AEEIYSXSZPJXDY-JTQLQIEISA-N 294.380 0.945 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccccc1C 96525258 GIVJOZGVHNWQCA-RYUDHWBXSA-N 257.355 0.790 0 40 CCAB Nc1nccnc1C[C@H]1CCCN(C(=O)c2cnccn2)C1 257281610 OQCQZLBNXPJDOD-LLVKDONJSA-N 298.350 0.944 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)c2ccnn2C)n1 257326982 WZIRIMXAINFOMY-NSHDSACASA-N 275.312 0.665 0 40 CCAB CC(C)Oc1cccc(C(=O)N2CCOC[C@@H]2C(=O)O)n1 262732109 DIUYTLXIQOYTFZ-LLVKDONJSA-N 294.307 0.794 0 40 CCAB C[C@@H](CNC(=O)c1cnc(C(=O)O)cn1)Cn1ccnc1 649459707 WNCCPQVXKPTPGD-VIFPVBQESA-N 289.295 0.437 0 40 CCAB CON(C)C(=O)C1CN(C(=O)c2cccs2)C1 70810365 WJPVXWQNTAJIGG-UHFFFAOYSA-N 254.311 0.840 0 40 CCAB Cc1cccn(CC(=O)N2CCC[C@H](C(=O)O)C2)c1=O 49751677 TWWWOUPZSODURH-NSHDSACASA-N 278.308 0.480 0 40 CCAB CN(CCO)C[C@H]1COCCN1C(=O)Cc1cccs1 85470043 GROWXJNNJVGBPH-LBPRGKRZSA-N 298.408 0.442 0 40 CCAB Cn1cnc(S(=O)(=O)N2C[C@H]3CCC[C@H]3C2)c1 98019157 IZKWQBFDBQVAQA-AOOOYVTPSA-N 255.343 0.841 0 40 CCAB O=C(Cc1cccc(O)c1)N[C@@H]1CCN(C2CC2)C1=O 89780621 KFMUTPGRIJWRIE-CYBMUJFWSA-N 274.320 0.814 0 40 CCAB Cn1ncc(C(=O)NCCCOCc2ccco2)c1N 95455146 XVGKCZMTZMUWDQ-UHFFFAOYSA-N 278.312 0.932 0 40 CCAB Cc1nn2c(=O)/c(=C/c3ccc(O)cc3)sc2nc1=O 137819 SOYVHBBYNFSBCH-POHAHGRESA-N 287.300 0.073 0 40 CCAB Cc1cc(O)nc([C@]2(C)CCCN2S(C)(=O)=O)n1 607855274 DWQKNKUNVSBHKZ-NSHDSACASA-N 271.342 0.761 0 40 CCAB COC(=O)[C@H]1ON2CCCC[C@@H]2[C@@]1(O)C(F)(F)F 12950730 PQDZZAOOAKREIL-BHNWBGBOSA-N 269.219 0.621 0 40 CCAB O=C(O)c1cccnc1SCC(=O)N1CCOCC1 13035207 WBUODQVVZBFTGY-UHFFFAOYSA-N 282.321 0.731 0 40 CCAB O=S(=O)(C1CC1)N1CC[C@H](Oc2cccnn2)C1 225419424 TUQXZZQUMIOLGO-VIFPVBQESA-N 269.326 0.422 0 40 CCAB CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O 8486090 BNLULWVVPNKNRX-UHFFFAOYSA-N 257.249 0.889 0 40 CCAB CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccncc1 643586225 KXJNVNPLLYNUDA-MCIONIFRSA-N 294.351 0.302 0 40 CCAB CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)Nc1ncccn1 585149901 YYHJNRNVWCEIQX-BDAKNGLRSA-N 262.313 0.823 0 40 CCAB O=C(CCn1ccn2nccc2c1=O)N1CCSCC1 1888864180 IMBJWFFEWOJJIP-UHFFFAOYSA-N 292.364 0.462 0 40 CCAB CCNC(=O)c1ccc(N[C@@H]2C[C@H]3CC[C@H]2O3)nn1 108104768 ZUJBZFRHQHUSEP-FBIMIBRVSA-N 262.313 0.958 0 40 CCAB Cc1ccccc1CN(C)Cc1nc(N)nc(N)n1 14226733 OGAXBPZWVHVRGO-UHFFFAOYSA-N 258.329 0.976 0 40 CCAB O=C(NCc1nnc2ccccn12)c1ccc(O)nn1 22763243 DCYGBBQEXHWJMU-UHFFFAOYSA-N 270.252 0.155 0 40 CCAB CCc1nn2c(=O)cc(CN3CCO[C@@H](C)C3)nc2s1 25756178 YIICERZFGCYQPZ-VIFPVBQESA-N 294.380 0.934 0 40 CCAB CC(=O)N1CC[C@H]2[C@H](CC(=O)NCC3CC3)OC[C@H]2C1 2055750874 HNWSXFJVRCOQAD-MCIONIFRSA-N 280.368 0.786 0 40 CCAB Cc1[nH]ncc1S(=O)(=O)N1CCN2CCC[C@@H]2C1 37840413 HZYSZVWIFZYULP-SNVBAGLBSA-N 270.358 0.187 0 40 CCAB CCOC(=O)c1cnc2nc(COC)nn2c1N 20169109 YRIVFAMZCVAPBA-UHFFFAOYSA-N 251.246 0.030 0 40 CCAB COCCCNC(=O)c1cnc2cc(C)ccn2c1=O 40535401 ZEFYWLLYULGDPT-UHFFFAOYSA-N 275.308 0.769 0 40 CCAB C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)[C@H]1CCCO1 40501788 UIGHRZGVQUAMLL-JOYOIKCWSA-N 298.364 0.631 0 40 CCAB C[C@@H](OCc1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 32977413 NXQIFLXOIXRRIF-DGCLKSJQSA-N 297.376 0.895 0 40 CCAB O=C(Cn1cnc2ccccc2c1=O)NC[C@@H]1CCOC1 41379844 PJXJDXAGZPKGDW-NSHDSACASA-N 287.319 0.549 0 40 CCAB C[C@]1(c2ccc(S(C)(=O)=O)cc2)NC(=O)NC1=O 22174333 MRCYMBAGHCOXEX-LLVKDONJSA-N 268.294 0.145 0 40 CCAB in-vitro COc1ccc(CN2CCCN(CC(N)=O)CC2)cc1 22832165 POQYJQFJAGGIGS-UHFFFAOYSA-N 277.368 0.688 0 40 CCAB CN1C(=O)[C@H]2C=CC=C[C@@H]2N=C1SCC(N)=O 133764 UDAVWKPKVIIHEU-YUMQZZPRSA-N 251.311 0.144 0 40 CCAB O=C(Cn1nnc(-c2cccnc2)n1)NC[C@@H]1CCCO1 417052 DACNBCBHORQUJG-NSHDSACASA-N 288.311 0.030 0 40 CCAB CC1(C)C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)CCC(=O)O 873729 NIMOMOXLUIGLOQ-ZJUUUORDSA-N 282.340 0.899 0 40 CCAB CN(CC(=O)NCCc1ccc(O)cc1)c1cnccn1 54116781 QGLVGYAUBJBGFI-UHFFFAOYSA-N 286.335 0.977 0 40 CCAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1 1605458 VCZANKJSRYTJDN-OLZOCXBDSA-N 276.336 0.639 0 40 CCAB CCn1c(=O)c2c(NC)snc2n(CC)c1=O 1866003 AEOBTGVPGXANPC-UHFFFAOYSA-N 254.315 0.701 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCC[C@H](n3cncn3)C2)n1 72272172 MPXSCDLYWZCJGZ-ZDUSSCGKSA-N 288.355 0.955 0 40 CCAB OC[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]5[C@](Br)([C@H]32)C41OCCO1 100716925 GKFSJWRNCCEHKK-YTLJUCFPSA-N 285.137 0.607 0 40 CCAB CNC(=O)c1ccc(CN(C)c2ccc3nnnn3n2)cc1 25054565 XBJZOJYKVYGHNA-UHFFFAOYSA-N 297.322 0.515 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H]1C[C@H]1C 35249216 BRJWXOZYIYRZRU-WOPDTQHZSA-N 298.383 0.853 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccnc4)C(=O)[C@H]13)O2 100870348 SADYJQNJLLWXCC-OZTPJHRESA-N 286.287 0.448 0 40 CCAB COCC(=O)N1CCN(C(=O)c2ccnc(Cl)c2)CC1 37991499 SISTYRYVGGEJIG-UHFFFAOYSA-N 297.742 0.666 0 40 CCAB CNC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O 45163909 BUQCFRPEDWDJCX-LLVKDONJSA-N 268.338 0.119 0 40 CCAB Cc1cc(C(=O)N2CCO[C@@H](CN)C2)ccc1F 63055176 ZMABKFWZJVFOLK-NSHDSACASA-N 252.289 0.934 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2ccc3c(c2)OCO3)NC(=S)N1 4151827 URBGANHWXDDPNV-LLVKDONJSA-N 291.332 0.693 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N(C)Cc2nccn2C)C1 65612933 YNYPWUVIYZOXCK-LLVKDONJSA-N 286.401 0.829 0 40 CCAB C[C@H](NC(=O)Cn1cnnn1)c1ccc(F)c(F)c1 14575015 ZLCUKJHPSIALCG-ZETCQYMHSA-N 267.239 0.829 0 40 CCAB C[C@@]1(C(=O)N[C@@H]2CCCS(=O)(=O)C2)CCCNC1 69143798 FMWPRUMJPSBQBZ-ZYHUDNBSSA-N 274.386 0.070 0 40 CCAB CC(C)N(C)S(=O)(=O)N1CCCC[C@@H]1C1OCCO1 69207160 GSSZNBAZIXJTOI-LLVKDONJSA-N 292.401 0.799 0 40 CCAB CCCN1CCCN(Cc2nc(N)nc(N(C)C)n2)CC1 71907823 OPIIPHRFBCVIJM-UHFFFAOYSA-N 293.419 0.438 0 40 CCAB CCCc1ncc(C(=O)NCCn2ncnn2)s1 84759071 SRMAYVYBFAMTQG-UHFFFAOYSA-N 266.330 0.512 0 40 CCAB CC[C@H](C)[C@@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 98063885 ZOCARLICXBYTSQ-NTSWFWBYSA-N 264.289 0.846 0 40 CCAB CN1CCO[C@H](C(=O)N2CCO[C@H]3CCCC[C@@H]32)C1 89385608 RQHPOWFZIUMPGR-AVGNSLFASA-N 268.357 0.487 0 40 CCAB C[C@@H](c1nc(C2CC2)no1)N1CCN2C(=O)NC[C@@H]2C1 75105994 IUNSAWFLRZVFJZ-WCBMZHEXSA-N 277.328 0.717 0 40 CCAB CCN1CCN(C2CCN([C@@H]3CCOC3=O)CC2)C1=O 75604308 RZCNLWXMWHEMKA-GFCCVEGCSA-N 281.356 0.524 0 40 CCAB O=C(CN1C(=O)CC2(CCCC2)C1=O)NC[C@H]1CCCO1 79491102 QEIPKOWQAZAPFR-LLVKDONJSA-N 294.351 0.601 0 40 CCAB O=C(CNc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1 36724832 OOHBVXXPUGHCCJ-SNVBAGLBSA-N 284.337 0.107 0 40 CCAB NS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccncc2F)C1 77490253 VCFXHFRCZMGPEZ-MRVPVSSYSA-N 287.316 0.114 0 40 CCAB COC[C@H]1CN(C(=O)NCCCn2cccn2)C[C@H](C)O1 187374235 WQRCXPWKGBABOG-QWHCGFSZSA-N 296.371 0.719 0 40 CCAB Cc1nc(C(=O)N2CCC[C@H]2c2[nH]ncc2C(N)=O)co1 72388656 RGFRYVVNJWRZNJ-JTQLQIEISA-N 289.295 0.782 0 40 CCAB COC(=O)[C@@H](C)N(C(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 32641417 XXZRYAZAVGYSKN-NXEZZACHSA-N 291.369 0.220 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2C(=O)O)CC1 36532824 IXEURNCUEORGCA-NXEZZACHSA-N 298.339 0.786 0 40 CCAB CN(C1CCNCC1)S(=O)(=O)NCC(F)(F)F 127442152 ITBKEJFLMSPCKI-UHFFFAOYSA-N 275.296 0.067 0 40 CCAB C[C@H](C(=O)N1CCCC[C@@H]1Cn1cccn1)S(C)(=O)=O 69740203 GCXMHNHRJXXYLC-VXGBXAGGSA-N 299.396 0.697 0 40 CCAB COc1ccc(O[C@@H]2CCN(C(=O)c3ccno3)C2)nn1 225433003 JZHOZHUQEZAQQV-SECBINFHSA-N 290.279 0.767 0 40 CCAB COCCNC(=O)Cn1ncc2c1c(C)nn2C(C)C 46087541 JGBKIPUSAKAKQL-UHFFFAOYSA-N 279.344 0.885 0 40 CCAB O=C(NCc1ccc(F)cc1)NC[C@]1(O)CCOC1 178944977 SLAKURYVRJGPTE-CYBMUJFWSA-N 268.288 0.776 0 40 CCAB Cc1nc(N[C@H]2CCc3nnc(C)n3C2)c2cnn(C)c2n1 97199325 CJTZXBOJMHNSPV-JTQLQIEISA-N 298.354 0.999 0 40 CCAB O=C(N[C@H]1CCc2n[nH]c(=O)cc2C1)c1ccncc1 238896436 RBUNDGACQADWCO-NSHDSACASA-N 270.292 0.452 0 40 CCAB Cc1ncnc2c1CCN(S(=O)(=O)C1CC1)CC2 96058600 GKZBGXQQTPIVSL-UHFFFAOYSA-N 267.354 0.678 0 40 CCAB O=C(NCc1ccncc1)C1=NO[C@@]2(CCCNC2)C1 96225273 WYZHLVGKWYYJJA-AWEZNQCLSA-N 274.324 0.596 0 40 CCAB O=C1CO[C@@H]2CN(c3ncccn3)C[C@H]2N1CC1CC1 96246340 KDFJUHFHLGMMER-VXGBXAGGSA-N 274.324 0.303 0 40 CCAB COCC(=O)N1CCn2c(Cn3cncn3)cnc2[C@H]1C 96062118 RFOQPLBEGSLISW-SNVBAGLBSA-N 290.327 0.073 0 40 CCAB Cc1nc(O)cc([C@H]2CN(Cc3cnn(C)c3)CCO2)n1 257308151 TVPYLAFSQWZTBQ-CYBMUJFWSA-N 289.339 0.798 0 40 CCAB Cn1cccc1C(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257227543 FPURSYIQMQYIDC-YRGRVCCFSA-N 277.368 0.743 0 40 CCAB CN(Cc1nnc([C@H]2CCCCN2)o1)S(C)(=O)=O 257299981 RSKHBTQRQDLRQY-MRVPVSSYSA-N 274.346 0.276 0 40 CCAB O=S1(=O)CC[C@@H](N(Cc2ccccc2)C[C@@H](O)CO)C1 575420362 GPRXXTHRNDEIDZ-ZIAGYGMSSA-N 299.392 0.029 0 40 CCAB C[C@H](NC(N)=O)C(=O)NCCOc1ccc(Cl)cc1 26906686 VLYKUARXERLCCF-QMMMGPOBSA-N 285.731 0.892 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)Cc2ccc3nc[nH]c3c2)[C@@H]1O 585292124 YNNFUKUFTLHXGP-KFWWJZLASA-N 291.351 0.769 0 40 CCAB O=C([C@H]1CCCO1)N1CCN(c2cncc(Cl)n2)CC1 68658416 ZQMXHXBIOJNMHS-SNVBAGLBSA-N 296.758 0.958 0 40 CCAB CS(=O)(=O)NCC1CCN(c2ccncc2)CC1 70922008 OPSGSBVQZOXOCC-UHFFFAOYSA-N 269.370 0.847 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn(C)c2)C1 35162366 ZYTGYKQKUONFOH-SNVBAGLBSA-N 265.313 0.835 0 40 CCAB COCC(=O)NC[C@@H]1[C@@H](C)C[C@@H]2[C@H]1CC(=O)N2C1CC1 1775963871 HPRAWCFAPFHBFY-FTYKPCCVSA-N 280.368 0.785 0 40 CCAB biogenic,in-vitro COc1cc(OC)cc(C(=O)N2CCOC[C@H]2C(=O)O)c1 88373785 CCBUCVJSJWCAMM-LBPRGKRZSA-N 295.291 0.629 0 40 CCAB CCOCC(=O)N1CC(S(=O)(=O)Cc2ccco2)C1 96122039 TWPUIWDYVFECHB-UHFFFAOYSA-N 287.337 0.442 0 40 CCAB CCc1cnc(N2CC(CN(C)S(C)(=O)=O)C2)nc1 1888849491 UXNYROZQRPQFIU-UHFFFAOYSA-N 284.385 0.367 0 40 CCAB CCOCC(=O)N1CC[C@H](Oc2cnccn2)C1 225792471 MWOPFVKXTLXTIM-JTQLQIEISA-N 251.286 0.493 0 40 CCAB Cc1ncc(C(=O)NCCN2CCOCC2)c(C)n1 19937135 LAXGAVFIDXWBAU-UHFFFAOYSA-N 264.329 0.155 0 40 CCAB O=C(N1CCOCC1)N1CC[C@H](Oc2ncccn2)C1 575604773 AWKFBBDDSRKNOZ-NSHDSACASA-N 278.312 0.382 0 40 CCAB N=C(N)c1ccc(N2CCS(=O)(=O)CC2)cc1 36161913 KZHUAIDLVJZQGP-UHFFFAOYSA-N 253.327 0.205 0 40 CCAB in-vitro CCN1CCO[C@H]2CN(C(=O)c3cc[nH]n3)CC[C@H]2C1 1565552038 NXCNOJGTSUGPAM-AAEUAGOBSA-N 278.356 0.593 0 40 CCAB Nn1c(SCC(=O)Nc2ccc(F)cc2)nncc1=O 4338082 ASNPKPKWIRPXRY-UHFFFAOYSA-N 295.299 0.222 0 40 CCAB COCCNC(=O)C[C@@H]1OC[C@H]2CN(C(C)=O)CC[C@@H]12 2055754772 PSKSOAHWXDKYQZ-UPJWGTAASA-N 284.356 0.023 0 40 CCAB NC(=O)c1cc(N2CC(c3nnc4ccccn34)C2)ccn1 2298069853 XWNQYGXLUPLDTC-UHFFFAOYSA-N 294.318 0.827 0 40 CCAB CS(=O)(=O)Nc1ccccc1NC(=O)[C@H]1C[C@@H]1C(=O)O 37796075 SOVBJVSWNNZETK-YUMQZZPRSA-N 298.320 0.717 0 40 CCAB Cc1ccc(NC(=O)CCSCC(N)=O)nc1 30556783 PLOOWRGARICPQX-UHFFFAOYSA-N 253.327 0.937 0 40 CCAB NC[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 50246467 FTNUHLJKQITAEI-MRVPVSSYSA-N 276.308 0.934 0 40 CCAB O=C(N[C@@H]1CCCNC1=O)c1cc(-c2ccco2)on1 50635383 UHBPWTGYNKIUJU-MRVPVSSYSA-N 275.264 0.943 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)Cc2ccsc2)CCO1 50858427 IWLVCQURFVVWED-VIFPVBQESA-N 254.311 0.003 0 40 CCAB O=c1n(CCN2CCSCC2)nc2ccccn12 40540676 ONBRLRJZTLWRTC-UHFFFAOYSA-N 264.354 0.545 0 40 CCAB O=C1CN(c2ccc(S(=O)(=O)C(F)F)cc2)CCN1 40549369 ICRDHDSLTRCSKH-UHFFFAOYSA-N 290.291 0.619 0 40 CCAB NC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCC3)CCO1 41161963 HYEOHGZFUDTPRD-CYBMUJFWSA-N 296.392 0.524 0 40 CCAB C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C)C(=O)O 3156308 IOKQHWCEKSZZKP-DTWKUNHWSA-N 264.281 0.394 0 40 CCAB CC(=O)NC(C)(C)C(=O)N1C[C@H](C)[C@H](N(C)C)C1 78894850 WKYPNYYQRMSIHS-GXSJLCMTSA-N 255.362 0.310 0 40 CCAB O=C(c1cnccn1)N1CCC(C(=O)N2CCCC2)CC1 22991643 RMEOFSOBKKWHIP-UHFFFAOYSA-N 288.351 0.951 0 40 CCAB NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1 1558677 AXOUDXRCOBYEFV-SECBINFHSA-N 266.253 0.241 0 40 CCAB NC(=O)COc1ccccc1/C=C1/SC(=O)NC1=O 1012960 XDBHWOQFFZDFBN-WEVVVXLNSA-N 278.289 0.875 0 40 CCAB CN(C)c1ccc(C(=O)N2CCN(C=O)CC2)cc1 6948844 ICWOSNWDXLRLGN-UHFFFAOYSA-N 261.325 0.667 0 40 CCAB COC[C@H](O)CN1CCC[C@H](CNC(=O)C(C)(C)C)C1 106852425 FXUKGARABJSQOX-CHWSQXEVSA-N 286.416 0.868 0 40 CCAB C[C@H](NC[C@@H](O)Cn1cccn1)[C@H](C)n1cccn1 107049228 MGBBMEWKIUOFDB-RWMBFGLXSA-N 263.345 0.680 0 40 CCAB CC(C)N1C(=O)C[C@H](NC(=O)CCC(F)(F)F)C1=O 102688171 WEPFFEHCOMZJJJ-ZETCQYMHSA-N 280.246 0.981 0 40 CCAB NC(=O)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 44033732 ZOVPKTIHRJBASZ-VHSXEESVSA-N 268.313 0.454 0 40 CCAB O=C(C[C@H]1SC[C@H](C(=O)O)NC1=O)Nc1ccccc1 9288349 AARHLHKWYZJOQL-NXEZZACHSA-N 294.332 0.700 0 40 CCAB CCN(CC)C(=O)COC(=O)c1nccnc1N 10139406 ODRSGUHGZYWILL-UHFFFAOYSA-N 252.274 0.084 0 40 CCAB O=C(O)CS(=O)(=O)CC(=O)N1CCc2ccccc2C1 58252181 VMJVXZGOXZVTIL-UHFFFAOYSA-N 297.332 0.071 0 40 CCAB CC(C)CCC(=O)N[C@H](C)C(=O)N1CCOCC1 58209365 GPZGFHXNFHGQPU-LLVKDONJSA-N 256.346 0.786 0 40 CCAB CNC(=O)c1nc(COc2ccccc2NC(C)=O)no1 36357321 HKTQEMFCPULVDK-UHFFFAOYSA-N 290.279 0.967 0 40 CCAB Cn1cc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cn1 12850969 YBHJTLMLKKUVBI-UHFFFAOYSA-N 293.323 0.800 0 40 CCAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NC1CC1 3458152 PSYQHKSCADUQFG-UHFFFAOYSA-N 279.340 0.910 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2cccs2)C1 29207127 KFNVTMXYDOYNRY-SECBINFHSA-N 288.394 0.902 0 40 CCAB COc1cccc(CN2C(=O)C(=O)N(CC(=O)O)C2=O)c1 29561715 BWCQQVPRDBBRRE-UHFFFAOYSA-N 292.247 0.071 0 40 CCAB O=C(CN1CCN(Cc2cscn2)CC1)NCC1CC1 49442087 GPXRIHAZCLZOOU-UHFFFAOYSA-N 294.424 0.787 0 40 CCAB CCOC(=O)CN(CC)Cc1nc2c(cnn2C)c(=O)[nH]1 65424118 ZBYLOPNFUPJHNY-UHFFFAOYSA-N 293.327 0.042 0 40 CCAB OC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 9470591 BZYVJTMKMDGJRN-LLVKDONJSA-N 255.224 0.436 0 40 CCAB in-vitro CN(Cc1nccn1C)C(=O)[C@@H]1CCCCCN1 80996875 VFCBCODRZJVOOV-NSHDSACASA-N 250.346 0.911 0 40 CCAB CNC(=O)c1ccc(NC(=O)C2=COCCO2)cc1 8033720 NICWNIFPTKUFSF-UHFFFAOYSA-N 262.265 0.873 0 40 CCAB Cc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1F 8259972 UVQWDJUAMDJLPP-UHFFFAOYSA-N 280.255 0.843 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)[C@@H]2CC=CCC2)CC1 70016108 WLRMLKZSGYYYIV-CABCVRRESA-N 296.411 0.884 0 40 CCAB O=C(CN1CCC[C@H](N2CCCCC2)C1)N1CCOCC1 71886755 USXLIRNIQIEVJG-HNNXBMFYSA-N 295.427 0.796 0 40 CCAB CCOCCCN[C@@H](C)C(=O)N1CCN(CC)CC1 69351487 YDIHMBMEDOQRRG-ZDUSSCGKSA-N 271.405 0.555 0 40 CCAB C[C@H](O)CN1CCN(CCC(=O)N2CCCCC2)CC1 69652326 JYPMUKUEDYINIG-AWEZNQCLSA-N 283.416 0.387 0 40 CCAB CCc1cnc(CNC(=O)N[C@@H]2CCCNC2=O)s1 83827887 HJYWTYRPDCFSBV-SECBINFHSA-N 282.369 0.783 0 40 CCAB O=c1ccn(COCCOCc2ccccc2)c(=O)[nH]1 18193602 RONDNMNRERELHX-UHFFFAOYSA-N 276.292 0.728 0 40 CCAB Cc1cc2c(N3CCOC[C@@H]3C(N)=O)ncnc2s1 97371933 AHBNVUJXOFMZEQ-SECBINFHSA-N 278.337 0.690 0 40 CCAB CC(C)Cc1cc(C(=O)N2CC[C@H](CO)[C@H](O)C2)on1 72135372 NRGQFDMRGCEEEZ-ZYHUDNBSSA-N 282.340 0.688 0 40 CCAB CCOC(=O)C1=C(CO)NC(=O)N[C@@H]1c1ccccc1 9862560 GSOVJFDKMGKGEL-GFCCVEGCSA-N 276.292 0.850 0 40 CCAB C[C@H](C[S@](C)=O)N(C)C(=O)NC[C@@H]1CCCO1 97164768 JOOBMISYARYUPY-GPHJXTMHSA-N 262.375 0.574 0 40 CCAB Cc1nnc2n1C[C@@H](NC(=O)CC[C@H]1CCCO1)CC2 97198146 INZXLSWEEGJZJC-NWDGAFQWSA-N 278.356 0.977 0 40 CCAB Cc1cccc(OCC(=O)N[C@]2(C(=O)O)CCOC2)c1 85848609 CQRKNYDNWQFCQW-CQSZACIVSA-N 279.292 0.734 0 40 CCAB Cc1cc(C)c(CNC(=O)NC[C@H]2COCCO2)c(=O)[nH]1 75121183 RJJDCTMMRFOUMT-NSHDSACASA-N 295.339 0.206 0 40 CCAB Cc1n[nH]c([C@@H]2CN(CCCc3cnn(C)c3)CCO2)n1 76048374 MLYNBUQMMLXDNL-ZDUSSCGKSA-N 290.371 0.853 0 40 CCAB CN1C(=O)N[C@H](c2ccc(O)cc2)C2=C1CNC2=O 36678976 MDSVCDZRQGEVTL-LLVKDONJSA-N 259.265 0.472 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)CO 218475601 VEZNRSUETMFNOP-YNEHKIRRSA-N 287.356 0.664 0 40 CCAB COc1cc(C[C@H](N)C(=O)O)c([N+](=O)[O-])cc1OC 33776080 UCRRYHDJELNHTQ-ZETCQYMHSA-N 270.241 0.566 0 40 CCAB NCC(=O)NC1CCN(C(=O)OCc2ccccc2)CC1 79392809 WARWCAZOSOZDSW-UHFFFAOYSA-N 291.351 0.863 0 40 CCAB CNc1nccnc1[C@@H]1CCCN1C(=O)COC 72357163 GEFVVOVBHCCVRP-VIFPVBQESA-N 250.302 0.828 0 40 CCAB COCCN(CCOC)C[C@]1(O)CCCN(C)C1 41124022 XVLRCEMZBHDCPL-ZDUSSCGKSA-N 260.378 0.038 0 40 CCAB Cn1nc(CNC(=O)Cn2cccn2)c2ccccc2c1=O 75148926 SKSQTNSXEYJRFC-UHFFFAOYSA-N 297.318 0.446 0 40 CCAB COc1ccc(CCC(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)cc1 85469175 WJYKHZHVDJWFHN-KCQAQPDRSA-N 293.363 0.876 0 40 CCAB COc1cc(C(=O)NCCSc2nncn2C)ncn1 225529899 AAQMSGIEQYCKQH-UHFFFAOYSA-N 294.340 0.136 0 40 CCAB COCC(=O)N[C@H]1C[C@H](C)N(c2ccccc2)C1=O 96425971 HNJSQXXLLLQZDV-JQWIXIFHSA-N 262.309 0.943 0 40 CCAB O=C(NC1CC1)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1 96080694 NSFYTGWSTJFXKM-GWCFXTLKSA-N 286.335 0.848 0 40 CCAB CN(C)c1ncnc2c1CCN(C[C@H]1CCOC1)CC2 96187687 FXLWSXMMFZJKDP-GFCCVEGCSA-N 276.384 0.980 0 40 CCAB CN1C[C@H](c2nc[nH]n2)c2cc(C(=O)NCCO)ccc21 96156329 VMCINJVJIOBIGM-NSHDSACASA-N 287.323 0.109 0 40 CCAB Cn1cnc(S(=O)(=O)NC[C@H](O)C2CCCCC2)c1 96025811 GELLMRGVHQUVTM-NSHDSACASA-N 287.385 0.640 0 40 CCAB Cc1cc(C(=O)N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)no1 96200582 XAZLTEZQEGAWFK-STQMWFEESA-N 290.323 0.535 0 40 CCAB O=S(=O)(NCC[C@H](O)c1ccc2c(c1)OCO2)C1CC1 85560992 JIFUWHKHZVLJNI-NSHDSACASA-N 299.348 0.921 0 40 CCAB Cc1cc(C(=O)NCc2nnc3c(O)nccn23)c(C)o1 253398689 HIJDHUFVIDQDRS-UHFFFAOYSA-N 287.279 0.970 0 40 CCAB CN(C)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cn[nH]c1 257266053 MBJRARQTNQOZCH-JTQLQIEISA-N 286.357 0.041 0 40 CCAB O=C1Nc2ccccc2N[C@H]2CS(=O)(=O)C[C@H]2N1 575422913 XSMUIOUQZWLQOF-VHSXEESVSA-N 267.310 0.399 0 40 CCAB Cc1cc(C(=O)N2CCC[C@@H]2CS(N)(=O)=O)c(C)o1 78725951 BYKNTHDDTYMLOJ-SNVBAGLBSA-N 286.353 0.790 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](Oc2ccncc2)C1 575605015 KMSCKKFHDHOVRH-LLVKDONJSA-N 256.327 0.884 0 40 CCAB CCN1C[C@@H](C(=O)N2CCCC[C@H]2CN(C)C)CC1=O 19526929 NCYMMHGXYRIUGH-STQMWFEESA-N 281.400 0.798 0 40 CCAB Cn1cnnc1C1(C)CCN(S(C)(=O)=O)CC1 205699003 HYZCUOBHPFRGNL-UHFFFAOYSA-N 258.347 0.128 0 40 CCAB CCc1cc2c(=O)n(CC(N)=O)c(C)nc2s1 20158268 MUPRQWXEIOTRIL-UHFFFAOYSA-N 251.311 0.814 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2CCNC2)cc1C 36284576 AMPQTBJWHLPVEI-LLVKDONJSA-N 254.355 0.944 0 40 CCAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cn1 22474256 LUPPGKMEXSZHGB-ZETCQYMHSA-N 251.242 0.130 0 40 CCAB CN1CCN(C(=O)N2CC(Oc3cccnc3)C2)CC1 238848996 JAACOKIKTRTPBA-UHFFFAOYSA-N 276.340 0.512 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC[C@H](n2ccnn2)C1 206933962 ARTCCUWEMCDSNS-JTQLQIEISA-N 297.340 0.519 0 40 CCAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)NC(C)C)C2)n(C)n1 2332241515 BTRKYPQXSNCWDB-QJPTWQEYSA-N 295.387 0.828 0 40 CCAB CNC(=O)NC(=O)CCn1cnc2ccc(C)cc2c1=O 40543318 DMEDVZKQGXZLRQ-UHFFFAOYSA-N 288.307 0.551 0 40 CCAB Cc1c(C(=O)N2CCCCCC2)nnn1-c1nonc1N 76695 ROJNXRWXKXAUPJ-UHFFFAOYSA-N 291.315 0.557 0 40 CCAB C[C@H]1[C@@H](C(=O)O)CCN1S(=O)(=O)N1CCCC1 92921240 DPYQKIHCWRFPHW-IUCAKERBSA-N 262.331 0.122 0 40 CCAB COC(=O)Cc1ccc(OCC2(CO)COC2)cc1 79094664 REUCCYRKQOXJQM-UHFFFAOYSA-N 266.293 0.790 0 40 CCAB O=C(O)CC[C@H](NC(=O)c1ccncc1)C(=O)O 3068357 SVPDDVKESFWHJZ-QMMMGPOBSA-N 252.226 0.129 0 40 CCAB CC(C)[C@@](O)(C(=O)OC[C@@H]1CCN2CCC[C@H]12)[C@@H](C)O 6020311 BWQSLRZZOVFVHJ-COMQUAJESA-N 285.384 0.782 0 40 CCAB biogenic C[C@H](OC(=O)[C@@H](C)Oc1ccccc1)C(=O)NC(N)=O 8231935 OUZWUIGLTMHZIC-DTWKUNHWSA-N 280.280 0.581 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CCCNC1 37800801 HMHKJVMQSNNNKS-JSGCOSHPSA-N 287.363 0.425 0 40 CCAB O=C(O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)Nc1nncs1 102303617 ZHVIVBKDPMXKCM-AXMZGBSTSA-N 269.282 0.355 0 40 CCAB CN1CC(=O)N(C[C@@H](O)COc2ccc(Cl)cc2)C1=O 12775884 CZCFFFURJGQAMB-SNVBAGLBSA-N 298.726 0.974 0 40 CCAB CCNC(=O)CNC(=O)[C@@]1(C)CC1(Cl)Cl 44870735 CDAANRVCFUSZOT-MRVPVSSYSA-N 253.129 0.823 0 40 CCAB CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CC1 58264886 YMRDQOICBHGGIV-LBPRGKRZSA-N 282.365 0.426 0 40 CCAB CCN(C[C@H](C)O)C(=O)Nc1cnn(CCOC)c1 58379421 MKQKKEQIBZZVAY-JTQLQIEISA-N 270.333 0.764 0 40 CCAB Cc1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1F 3309778 IENVXWVYDRVAOW-UHFFFAOYSA-N 279.271 0.967 0 40 CCAB COc1ccc(C(=O)NC[C@@H]2CNCCO2)c(OC)c1 36285049 FFZADLNWMQULFU-NSHDSACASA-N 280.324 0.422 0 40 CCAB CNC(=O)Cn1cnc(NC(=O)c2ccc(F)cc2)n1 72296986 FPQFFYXHJSHCLT-UHFFFAOYSA-N 277.259 0.416 0 40 CCAB C[C@H](O)NC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 10372487 BZITXBLFILGXMI-IUCAKERBSA-N 264.281 0.200 0 40 CCAB C[C@]12CCC(=O)N1[C@H](C(=O)N1CCOCC1)CS2 36644299 OSRLWDZSYMVCJO-CABZTGNLSA-N 270.354 0.299 0 40 CCAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(N)=O)c1C 2633961 DIKPDYVKKPHRNG-UHFFFAOYSA-N 281.268 0.186 0 40 CCAB Cn1nc(C(C)(C)C)cc1NC(=O)CN1CCOCC1 48872151 ZRGIDEGJAFRSAO-UHFFFAOYSA-N 280.372 0.988 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@H]2CC(=O)N(C)C2)c(=O)[nH]1 65458002 FSNXIPDLTCZUNG-JTQLQIEISA-N 277.324 0.086 0 40 CCAB CNC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)OC 4402140 DYXLUBSBBDGFSV-JTQLQIEISA-N 264.281 0.094 0 40 CCAB CCNC(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 4703780 RJNNNTHNLQOZST-UHFFFAOYSA-N 286.353 0.597 0 40 CCAB Cc1csc2nc(CSc3nnnn3C)cc(=O)n12 5742809 XMHGDLDZLRSRBU-UHFFFAOYSA-N 294.365 0.880 0 40 CCAB CCn1c([C@@H]2CCCNC2)nn(CCn2ccnc2)c1=O 67849980 RTINTVMTCFWYOG-GFCCVEGCSA-N 290.371 0.428 0 40 CCAB CC(C)(C(=O)NCc1ccc(C(=O)O)cc1)S(C)(=O)=O 70127547 SCUFOJIPHPZSEE-UHFFFAOYSA-N 299.348 0.824 0 40 CCAB O=C(CN1CCOCC2(CCOCC2)C1)NC1CC1 97372255 AYRSBSPFOIDMAG-UHFFFAOYSA-N 268.357 0.394 0 40 CCAB CC[C@H]1CN(CCC(=O)N(C)C)CCN1CCOC 69840637 QYVOUELGXNBDTE-ZDUSSCGKSA-N 271.405 0.507 0 40 CCAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CNC(=O)N2)c1 89904588 JAOZWRPCSWWUKE-GZMMTYOYSA-N 293.323 0.562 0 40 CCAB C[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@H](C)O1 35670742 AMPAAMAAPZOYDJ-GHMZBOCLSA-N 251.330 0.989 0 40 CCAB COCCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccco1 72239616 YHNNABIZZKFYAZ-LBPRGKRZSA-N 280.324 0.923 0 40 CCAB CCO/C=C(\C(=O)NC(=O)OCC)C(=O)OCC 34235541 SLNOXQDQHHYDTG-BQYQJAHWSA-N 259.258 0.743 0 40 CCAB CNC(=O)c1cccc([C@H]2CN(C)CCN2C(C)=O)c1 72366542 IVOABUJUHBSZPR-CQSZACIVSA-N 275.352 0.881 0 40 CCAB Cc1ccc(N(CC(=O)O)CC(=O)N2CCOCC2)cc1 35671624 WFKPMYNURNMUJG-UHFFFAOYSA-N 292.335 0.745 0 40 CCAB CC(C)N1CCN(S(=O)(=O)c2c[nH]ccc2=O)CC1 71222444 KWZMAKSKLBRFEF-UHFFFAOYSA-N 285.369 0.090 0 40 CCAB CN1CCN(c2c(N)cc(C(N)=O)cc2Cl)CC1 70462667 VMURUYJJIHBZRA-UHFFFAOYSA-N 268.748 0.773 0 40 CCAB O=C(Nc1ccon1)C1CN(C(=O)c2cnccn2)C1 70808893 UAYVLPIGFLLEHU-UHFFFAOYSA-N 273.252 0.175 0 40 CCAB CNC(=O)c1ccc(Nc2ncnc3c2NC(=O)CN3)cc1 41121594 IIHCESGPUIFWCM-UHFFFAOYSA-N 298.306 0.944 0 40 CCAB O=C(c1ccc[nH]1)N1CCN([C@H]2CCC[C@@H]2O)CC1 84338976 JKWYYSHFONYVLE-STQMWFEESA-N 263.341 0.686 0 40 CCAB O=S1(=O)C=C[C@H](NC(=S)OCCCCCCO)C1 40167915 HHONQWBIGDVUNC-JTQLQIEISA-N 293.410 0.741 0 40 CCAB C[C@@H](CN(C)c1ncncc1Br)c1nnn[nH]1 195567216 LIVBITBBGOZXQU-LURJTMIESA-N 298.148 0.992 0 40 CCAB COCCOc1cc(C(=O)N2CCC[C@@H](O)C2)ccn1 179842228 GFEXBFASBJZRGQ-GFCCVEGCSA-N 280.324 0.704 0 40 CCAB CCCc1nn(Cc2cc(=O)n3ccsc3n2)c(=O)o1 96474551 AYEMDGVUTRIIOS-UHFFFAOYSA-N 292.320 0.907 0 40 CCAB O=C1C[C@H]2[C@H](CCN2Cc2cccs2)N1CCO 96245867 FXGCWKRYNKJSIV-RYUDHWBXSA-N 266.366 0.916 0 40 CCAB CCN1CCc2nc(N3CCOCC3)nc(C)c2C1 96253882 VWSKBFCLFXUJAX-UHFFFAOYSA-N 262.357 1.000 0 40 CCAB CN(C[C@@H]1CCOC1)S(=O)(=O)c1cccnc1 96454053 URAQLBXWWWSJGH-JTQLQIEISA-N 256.327 0.739 0 40 CCAB CN1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2 96201418 HHINGGSYIBFGQK-UHFFFAOYSA-N 275.352 0.905 0 40 CCAB CS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCNC[C@H]12 96251885 QVSSKRKGXGIPSJ-UONOGXRCSA-N 280.393 0.952 0 40 CCAB C[C@H](NC(=O)NC1CC1)C(=O)N1CCSCC1 69738551 BDTIEDVKLDBZTB-QMMMGPOBSA-N 257.359 0.412 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@@H](C)N(C)[C@H]1C 255004040 LAYGCYSGPGGRFL-DTIDVZRVSA-N 285.340 0.637 0 40 CCAB CCC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)ncn2)C1 257329293 XJFGLRCVHJBFNZ-JTQLQIEISA-N 276.340 0.767 0 40 CCAB CNc1nccnc1[C@H]1CN(Cc2nccn2C)CCO1 257259459 KYMNXGHXGPDLDK-LLVKDONJSA-N 288.355 0.825 0 40 CCAB CC(C)CN1C(=O)CO[C@H](C(=O)O)[C@@H]1c1cncn1C 90166557 OCGPLMWIQLKEJI-RYUDHWBXSA-N 281.312 0.429 0 40 CCAB O=C(NCc1ccccc1F)C1=NO[C@@]2(CCNC2)C1 96157283 FSZKOYSBBTZRFF-AWEZNQCLSA-N 277.299 0.950 0 40 CCAB O=C1OCC[C@H]1N1CCO[C@@H](c2nccs2)C1 97199761 CQOPLYMQEQKQOH-RKDXNWHRSA-N 254.311 0.832 0 40 CCAB O=C(COc1cccc(-n2cnnn2)c1)NC1CC1 5442028 MFEIAWJXWPXXGQ-UHFFFAOYSA-N 259.269 0.320 0 40 CCAB O=S1(=O)C[C@H](Nc2ccccc2)[C@H](S(=O)(=O)O)C1 5589803 TZHVBXIWVWXRGA-VHSXEESVSA-N 291.350 0.152 0 40 CCAB CC1CCN(C(=O)Cn2ncc3cccn3c2=O)CC1 12156219 LMMKEPFINZQMAI-UHFFFAOYSA-N 274.324 0.755 0 40 CCAB O=C(CN1CCOCC1)N1CCN(c2ccccc2)CC1 19372943 ZMAJORDYSBEFQJ-UHFFFAOYSA-N 289.379 0.667 0 40 CCAB O=C(NCCn1c(O)nc2ncccc2c1=O)C1CCC1 390830772 NGEAZIFUAQPCSM-UHFFFAOYSA-N 288.307 0.413 0 40 CCAB Cc1cncc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889068108 PCCBYCDRHUOFOC-LLVKDONJSA-N 262.313 0.269 0 40 CCAB CCNC(=O)CN1CCN(Cc2ccccn2)CC1 25762167 TZDNNEARZPAWDR-UHFFFAOYSA-N 262.357 0.335 0 40 CCAB O=C([C@@H]1C[C@@H](O)CN1)N1CCN(Cc2cccs2)CC1 37800866 HBWPNZVPYXZKCH-YPMHNXCESA-N 295.408 0.115 0 40 CCAB O=C(C1CCOCC1)N1CCOC[C@H]1c1cc[nH]n1 2037846425 RDDQVZBKYISIFN-LBPRGKRZSA-N 265.313 0.736 0 40 CCAB COc1ccc(C(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1OC 12421676 GCZHXMBETWDTHQ-SNVBAGLBSA-N 297.332 0.744 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)[C@H](O)[C@@H]23)cc1 100223994 NWHLNXDPGKNJEM-NRFQWKTPSA-N 277.276 0.530 0 40 CCAB O=C(Cc1ccc(Cl)cc1)NCCN1C(=O)COC1=O 575617262 VEYQIYMTCSMDOA-UHFFFAOYSA-N 296.710 0.978 0 40 CCAB C[C@@H]1CN(CCn2nccn2)CCN1Cc1cnn(C)c1 2298031810 MKDOBUSJYQGYKG-CYBMUJFWSA-N 289.387 0.218 0 40 CCAB NC[C@@H]1CCN(Cc2nc3ccccc3c(=O)[nH]2)C1 50248250 AQPMHDTUEXFMAN-JTQLQIEISA-N 258.325 0.704 0 40 CCAB NC(=O)c1ccc(Cl)cc1NCC(=O)N1CCOCC1 40511217 IQUVXXMJNJCHPF-UHFFFAOYSA-N 297.742 0.710 0 40 CCAB COC(=O)c1nonc1NCn1nnc2ccccc21 266653 PNYIKQAWHSSETM-UHFFFAOYSA-N 274.240 0.671 0 40 CCAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)O)cc1 417754 AEVTVOBECGPKAR-KRWDZBQOSA-N 255.295 0.767 0 40 CCAB CC(=O)CC(=O)Nc1ccc(OS(N)(=O)=O)cc1 1851294 HFSOTMRDVHWYCU-UHFFFAOYSA-N 272.282 0.187 0 40 CCAB O=C(NCCNC(=O)C1CC1)c1cccnc1S 42634906 SWHPJLCLWXMQSC-UHFFFAOYSA-N 265.338 0.626 0 40 CCAB O=C(Nc1ccccc1O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 3851306 JPAZEDWWVPYSIR-KXNHARMFSA-N 275.260 0.985 0 40 CCAB C[C@H]1CN(c2ccc(CNC(=O)NCCO)cn2)CCO1 42874065 RYJVIDXCPIGXLY-NSHDSACASA-N 294.355 0.098 0 40 CCAB CCOC(=O)[C@@H]1CC(OC)(OC)CN1C(=O)OCC 4972495 SJNOEOPOGSXOBN-VIFPVBQESA-N 275.301 0.769 0 40 CCAB NS(=O)(=O)c1cc(Cl)ccc1OCC(=O)O 6092018 JVACCCPVNKUFGW-UHFFFAOYSA-N 265.674 0.451 0 40 CCAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(N)=O)cc1 6322473 HTZODYFFHOSWMQ-UHFFFAOYSA-N 286.353 0.628 0 40 CCAB COc1ccc(N2C(=O)CS(=O)CC2=O)cc1OC 1388249 DEHOZCPBPLNSMX-UHFFFAOYSA-N 283.305 0.326 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N[C@H](C)CN1CCN(C)CC1 106816949 GFXDGBQNQZBXLJ-LLVKDONJSA-N 293.415 0.403 0 40 CCAB CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)c1cn(C)cn1)C2 108536639 WKOXEOVZFSWEKC-XHDPSFHLSA-N 290.367 0.799 0 40 CCAB CC1(C)[C@H]2CC[C@@](C(=O)N3CCNCC3)(C2)[C@@H]1O 103697601 YVNWYOLVTQVMRX-MISXGVKJSA-N 252.358 0.605 0 40 CCAB NC(=O)c1ccc(OCC(=O)Nc2c[nH]ccc2=O)cc1 58178804 FGJBMNITOGKUSM-UHFFFAOYSA-N 287.275 0.491 0 40 CCAB O=C(CN1CCSC1=O)Nc1c[nH]ccc1=O 44972911 SUABGUDRSFDKRP-UHFFFAOYSA-N 253.283 0.482 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)NC[C@@H]2CCCOC2)C1 55923056 ONOGDIBBFKHWCT-STQMWFEESA-N 268.357 0.788 0 40 CCAB O=C(NCCSC(F)(F)F)[C@H]1CCS(=O)(=O)C1 48331626 HANQUWOPBDTBOD-LURJTMIESA-N 291.316 0.790 0 40 CCAB O=C(O)CN1CCCN(c2ncnc3c2CCC3)CC1 61276207 BSCNRJCGQXOXBF-UHFFFAOYSA-N 276.340 0.562 0 40 CCAB Cc1noc(C)c1C(=O)NCCN1CCOCC1 48517772 UUBCKUDOVJMQQM-UHFFFAOYSA-N 253.302 0.353 0 40 CCAB CNC(=O)CCNC(=O)[C@@H](C)Sc1nncs1 49176055 DORCGTHHEXRBTA-ZCFIWIBFSA-N 274.371 0.271 0 40 CCAB NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 4165651 GTIVYSNZHOTHDM-UHFFFAOYSA-N 269.264 0.068 0 40 CCAB COc1ccccc1S(=O)(=O)N[C@@H]1CCCNC1 39325686 JVFXBFXBYGEELT-SNVBAGLBSA-N 270.354 0.726 0 40 CCAB Cn1ccn2ncc(C(=O)NCc3ccncc3)c12 65386362 KSKKDMBLRRXWLN-UHFFFAOYSA-N 255.281 0.998 0 40 CCAB O=C1CC[C@@H](C(=O)NC[C@@H]2Cc3ccccc3O2)N1 65430276 RFIXZQHDRAAPOE-QWRGUYRKSA-N 260.293 0.385 0 40 CCAB CN(C)[C@@H](CNC(=O)CN1CCCC1=O)c1ccco1 65549954 NGZJZSHGPSUVMW-NSHDSACASA-N 279.340 0.621 0 40 CCAB CNC(=O)[C@H](C)Sc1nnnn1-c1ccccc1OC 9377892 ULFHXSIMWHKRAH-QMMMGPOBSA-N 293.352 0.898 0 40 CCAB N[C@@H](C(=O)O)C12CC3CC(C1)CC([C@@H](N)C(=O)O)(C3)C2 4747299 JOQCTWDVUPQENU-OHNFWFCESA-N 282.340 0.397 0 40 CCAB Cc1cc(F)ccc1C(=O)NC[C@H](O)CN1CCOCC1 95975990 KQMWLOJAOFPHSP-ZDUSSCGKSA-N 296.342 0.557 0 40 CCAB O=C1[C@H]2C[C@H](O)CN2C(=S)N1Cc1ccccc1 4833980 YRIPPFUZJJZPAL-WDEREUQCSA-N 262.334 0.749 0 40 CCAB Cc1cc(C)c(CNC(=O)CN2CSCC2=O)c(=O)[nH]1 7118359 OYYPXQSZGKVLHZ-UHFFFAOYSA-N 295.364 0.141 0 40 CCAB C[C@H](NCCCS(=O)(=O)N(C)C)[C@H](C)n1cccn1 71882073 KPWMLSADVVEVNU-RYUDHWBXSA-N 288.417 0.704 0 40 CCAB Cc1ccsc1C(=O)OCc1nc(N)nc(N)n1 8290526 PNTOBRVFXSFMMP-UHFFFAOYSA-N 265.298 0.763 0 40 CCAB c1nc2n(n1)C[C@H](NCc1cnc(N3CCCC3)nc1)CC2 69488901 URUBAVGOQBSXJI-CYBMUJFWSA-N 299.382 0.773 0 40 CCAB CC[C@H](C)[C@@H](NS(=O)(=O)c1cccnc1)C(N)=O 72002421 GUEFQJYKZGJCRI-WCBMZHEXSA-N 271.342 0.260 0 40 CCAB CNC(=O)CSCc1ccc(S(=O)(=O)N(C)C)o1 72060227 DIUILZAWCNJSKA-UHFFFAOYSA-N 292.382 0.509 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)Cc1ccsc1 88374654 CQTDSQBBBSEWDI-SECBINFHSA-N 255.295 0.603 0 40 CCAB CCc1cc(C(=O)O[C@H](C)CN2CCOCC2)n[nH]1 97107101 LTDDKNZBZUJMEU-SNVBAGLBSA-N 267.329 0.850 0 40 CCAB Cc1nnc2n1C[C@H](NC(=O)CC[C@@H]1CCCO1)CC2 97198143 INZXLSWEEGJZJC-NEPJUHHUSA-N 278.356 0.977 0 40 CCAB COC(=O)c1cccc(S(=O)(=O)N(C)[C@H](C)CO)c1 89901505 PBTVYSMWWFQXAB-SECBINFHSA-N 287.337 0.475 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)N(C)[C@@H](C)C2CC2)C1 76058469 TYWBKDYJKFBBMN-GMXVVIOVSA-N 289.445 0.891 0 40 CCAB O=C(O)[C@H]1CC(=O)N(c2ccc(-n3cnnn3)cc2)C1 38478402 ZWXAUOPVLZQNMG-QMMMGPOBSA-N 273.252 0.100 0 40 CCAB O[C@H](CN1CCC[C@H](Cn2ccnn2)C1)Cn1cccn1 178888680 LKDMELGJTIMOQM-UONOGXRCSA-N 290.371 0.248 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(CO)C(=O)O 218380132 UQGNWCSPJPFFII-MBNYWOFBSA-N 298.360 0.959 0 40 CCAB Cc1ccc(NC(=O)NCCO)cc1NC(=O)NCCO 39201536 CSZWNCZLDUWWNT-UHFFFAOYSA-N 296.327 0.223 0 40 CCAB COC(=O)CNC(=O)c1c[nH]c2ccccc2c1=O 35250136 FHSLJCPSCAMYBA-UHFFFAOYSA-N 260.249 0.431 0 40 CCAB COCCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1 72237960 AYWDJGAEJUZNGU-UONOGXRCSA-N 292.335 0.348 0 40 CCAB Oc1ccc(N2CCN(c3ncnc4c3CCC4)CC2)nn1 78292538 LEXYVQVWZIYCNO-UHFFFAOYSA-N 298.350 0.788 0 40 CCAB CCn1cc(S(=O)(=O)N[C@@H](CO)CC(C)C)cn1 96483438 WHHFEJUKROKVAU-SNVBAGLBSA-N 275.374 0.588 0 40 CCAB O=C1CC[C@@]2(CCCN(C(=O)[C@H]3CCCO3)CC2)N1 96217627 WSXCXVKBKJGEHP-BXUZGUMPSA-N 266.341 0.827 0 40 CCAB COCCNC(=O)c1ccccc1-n1nnnc1C 95473645 YSFYUKASCUIUHG-UHFFFAOYSA-N 261.285 0.347 0 40 CCAB CCO[C@@H]1C[C@@H]1C(=O)N(C)C[C@H](C)c1nnn[nH]1 252587148 VWFPXWCUYGXUSN-XHNCKOQMSA-N 253.306 0.187 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N1CCOC[C@H]1c1ccn[nH]1 257340884 ZHXQLXJVJAHKCE-ZDUSSCGKSA-N 289.339 0.892 0 40 CCAB CN1C(=O)COc2ccc(NC(=O)C3(C(=O)O)CC3)cc21 262329382 UWWPEKGQDWMEQA-UHFFFAOYSA-N 290.275 0.845 0 40 CCAB CCNC(=O)c1cccc(NC(=O)c2n[nH]c(O)n2)c1 48732844 ZDTIQMXILNZLAM-UHFFFAOYSA-N 275.268 0.512 0 40 CCAB CS(=O)(=O)N1CCC(n2cccc2C(=O)O)CC1 54441712 KTDCQMQOTAAGEP-UHFFFAOYSA-N 272.326 0.783 0 40 CCAB COCCCS(=O)(=O)N[C@@H](C)C(C)(C)CN(C)C 75109987 MOWYVZIWPBFXOX-NSHDSACASA-N 280.434 0.919 0 40 CCAB Nc1ccc(N2CCN(CCO)CC2)c(C(=O)O)c1 58013950 JJAJYKKJZGOIOX-UHFFFAOYSA-N 265.313 0.081 0 40 CCAB C[C@H]1CC(=O)N(C[C@H](O)CN(C)Cc2ccccc2)C1=O 84685723 WQWLEOLUNJUCOU-GXTWGEPZSA-N 290.363 0.874 0 40 CCAB CCNC(=O)C1CN(C(=O)c2ccc(O)cc2F)C1 97046609 FZRXZWXPKXRJRF-UHFFFAOYSA-N 266.272 0.739 0 40 CCAB C[C@H]1CN(C(=O)Cn2ncc3cccn3c2=O)C[C@@H](C)O1 12156314 KFPKLFTVMCZBHS-PHIMTYICSA-N 290.323 0.132 0 40 CCAB O=C(N[C@@H]1CS[C@@H](CO)[C@H]1O)c1ccccc1 15108058 WLVGJQLOEBBSPN-VWYCJHECSA-N 253.323 0.254 0 40 CCAB O=C1NCCN1C(=O)N1CCC[C@H](Oc2cnccn2)C1 225476893 FDLHYVWVIRIOEM-JTQLQIEISA-N 291.311 0.465 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c(OC)c1 4504486 HAFJOJXOLDKJAT-SECBINFHSA-N 299.348 0.621 0 40 CCAB Cc1cnn(-c2cc(N3CC[C@](F)(C(N)=O)C3)ncn2)c1 1888854025 WNETZLGZEFUTMN-CYBMUJFWSA-N 290.302 0.374 0 40 CCAB C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCC2(CC1)OCCO2 24998254 YRLUNCZYZWKGSJ-LLVKDONJSA-N 298.383 0.903 0 40 CCAB CC(C)(N)C(=O)Nc1ccc(OCCC(N)=O)cc1 40921360 FRCMHXLLBJEAJW-UHFFFAOYSA-N 265.313 0.617 0 40 CCAB O=C(CN1CCN(C2CCC2)CC1)NC[C@@H]1CCCO1 355310744 DWOZZEBCUVTMNG-AWEZNQCLSA-N 281.400 0.452 0 40 CCAB CNC(=O)[C@H]1CN(Cc2cc(C)[nH]n2)CC12CCOCC2 2056225663 XGEUDILZPNCGOS-CYBMUJFWSA-N 292.383 0.693 0 40 CCAB COC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cn(C)nc21 1259272231 KMLHMXGYWDAHEB-JTQLQIEISA-N 285.369 0.458 0 40 CCAB COC[C@H]1CN(C)C[C@@]12CCN(C(=O)C1CC(O)C1)C2 1565543476 QNPAKSCEDZQJRC-HNQLUHSGSA-N 282.384 0.184 0 40 CCAB Cc1csc(C(=O)N2C[C@H]3CNC(=O)[C@H]3C2)c1 2055782246 SXLKQXCBGHIVMH-BDAKNGLRSA-N 250.323 0.875 0 40 CCAB O=C(c1ccc(F)cc1)N1CC(N2C(=O)[C@@H]3C[C@H]3C2=O)C1 585386800 IUSMTAQKMYEKBJ-VXGBXAGGSA-N 288.278 0.655 0 40 CCAB CC(=O)C[C@H](c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O 507836 QWASERARWVNKHU-SNVBAGLBSA-N 274.276 0.880 0 40 CCAB O=C(Cn1ccc(C(F)(F)F)n1)N1CCOCC1 40459401 YKMBNWGAWNCAPY-UHFFFAOYSA-N 263.219 0.761 0 40 CCAB CCC[C@H](C)N(C)C(=O)Cn1cnc2c(cnn2C)c1=O 40515548 QYDNUTATOUMVPN-JTQLQIEISA-N 291.355 0.777 0 40 CCAB CC(C)N(Cc1ccccc1)C(=O)CN(C)CC(N)=O 51826774 LWYQQIUOEYHTCI-UHFFFAOYSA-N 277.368 0.841 0 40 CCAB O=c1c(NCc2ccco2)c(N2CCOCC2)c1=O 101655974 UYZXKRVLFMQIJW-UHFFFAOYSA-N 262.265 0.324 0 40 CCAB COC(=O)c1cccc(C(=O)NCCNC(C)=O)c1 42298401 HCLAAQFGFDHNLP-UHFFFAOYSA-N 264.281 0.339 0 40 CCAB CCn1nnnc1SCC(=O)N1CCCCC1 1357421 VJSJODMPXCRNHP-UHFFFAOYSA-N 255.347 0.798 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1Cc1nnc2n1CCC2 23053366 YVJXBLGIRXLXHK-UHFFFAOYSA-N 283.291 0.276 0 40 CCAB CCOC(=O)N1CCC(NC(=O)CCn2cncn2)CC1 23751005 RJRKLSYLDMVIQW-UHFFFAOYSA-N 295.343 0.405 0 40 CCAB Cc1cc(N2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)nn1C 6787244 NJSODCCAJXQACU-CBZSFBHOSA-N 261.281 0.395 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@@H]2C(=O)N(C)C)on1 25437412 IDKVHIAKHIRKPU-SNVBAGLBSA-N 280.328 0.474 0 40 CCAB O=Cc1c(SCCO)nc2ccccn2c1=O 2024791 GEMVINMYMNXFND-UHFFFAOYSA-N 250.279 0.591 0 40 CCAB CN(Cc1ccco1)C(=O)N[C@H]1CCS(=O)(=O)C1 48278620 MLVWFXIOFDDZLR-VIFPVBQESA-N 272.326 0.608 0 40 CCAB Cc1sc(=O)n(CCC(=O)Nc2nncn2C)c1C 95943473 MCJREWCEVDYXGC-UHFFFAOYSA-N 281.341 0.684 0 40 CCAB Cc1cnc(C(=O)N[C@@H](C)CN2CCOCC2)cn1 44940356 DPZQSVVXBVVIJP-NSHDSACASA-N 264.329 0.236 0 40 CCAB CCOC(=O)COc1cc(=O)n2cccc(C)c2n1 27989653 YSSLZSMYROAFJV-UHFFFAOYSA-N 262.265 0.945 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@@H]1c1ccccc1 9958356 OPFILPRBIDZMCC-CYBMUJFWSA-N 299.330 0.900 0 40 CCAB O=C(NCCNc1ncccn1)c1ccc(=O)[nH]c1 36397965 AUXXNVHGUGYYJP-UHFFFAOYSA-N 259.269 0.007 0 40 CCAB Cn1c(=O)cc(O)c2cccc(OC[C@H](O)C(C)(C)O)c21 100762661 SIUJYZAVXLAJJO-LBPRGKRZSA-N 293.319 0.755 0 40 CCAB biogenic Cn1cc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cn1 89755202 VNABALGDGCCKKK-OLZOCXBDSA-N 278.356 0.091 0 40 CCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)O 11919347 AZWKPIJIXFGFHH-QMMMGPOBSA-N 258.299 0.558 0 40 CCAB CN([C@H]1CCSC1)S(=O)(=O)c1c[nH]c(C(=O)O)c1 37174736 SSYZCZQNJYKRKX-ZETCQYMHSA-N 290.366 0.839 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCOC(=O)C1(C)C 12193451 ZFAHQPUYBICBEE-UHFFFAOYSA-N 288.325 0.618 0 40 CCAB COCCNC(=O)CNC(=O)c1ccccc1F 3440962 ALDLQXVUFMJUMY-UHFFFAOYSA-N 254.261 0.318 0 40 CCAB O=C(C1CC1)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1 67897468 VCNYTIYHDPFXMX-NEPJUHHUSA-N 264.325 0.245 0 40 CCAB biogenic,in-vitro CS(=O)(=O)NCC(=O)Nc1ccc(F)c(F)c1 48904289 WFZRZDKXXHURGP-UHFFFAOYSA-N 264.253 0.453 0 40 CCAB COCCn1c(=O)oc(=O)c2cnc(SC)nc21 66323267 BLSDODAIMSRMBK-UHFFFAOYSA-N 269.282 0.113 0 40 CCAB Cc1cnn(C[C@@H](C)NCC(=O)NC2CCOCC2)c1 71875031 ZMLLIWQMBHSERQ-GFCCVEGCSA-N 280.372 0.465 0 40 CCAB COC(=O)Cc1c(C)nc2nc(-c3cccnc3)nn2c1O 8619730 SNRUMANEQBMLAA-UHFFFAOYSA-N 299.290 0.916 0 40 CCAB C[C@@H]1CCC[C@H]1NC(=O)CCS(=O)(=O)N(C)C 97032186 DVBXCQURMINFCP-NXEZZACHSA-N 262.375 0.573 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)OCCO)c1C 9908487 ISZQVMMGAMUFCL-UHFFFAOYSA-N 255.270 0.957 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(CNC(=O)[C@@H]2CO)C1 95829430 HCZBXZAICRTFQV-ZANVPECISA-N 270.329 0.352 0 40 CCAB in-vitro Nc1nn(CCO)c2c1[C@@H](c1cccs1)CC(=O)N2 77101484 XSWSLKHPZNVQPC-SSDOTTSWSA-N 278.337 0.993 0 40 CCAB CNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccc(Cl)cc1 72241445 DUXMBGPVESPZQJ-NWDGAFQWSA-N 282.727 0.984 0 40 CCAB CSCC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21 44866348 MNQARUMXPNNAOG-JTQLQIEISA-N 266.322 0.629 0 40 CCAB Cc1cc(C)n(Cn2ccc(C(=O)NCCCO)n2)n1 32611395 UMNZCLVEZQFQIX-UHFFFAOYSA-N 277.328 0.314 0 40 CCAB CNC(=O)C1CCN(C(=O)c2cnn(C)c2)CC1 42005540 GKUZMIJWSJWIJZ-UHFFFAOYSA-N 250.302 0.018 0 40 CCAB COCCOCC(=O)NC1CCN(c2ccccn2)CC1 69849489 UNLCFXDHOKMITI-UHFFFAOYSA-N 293.367 0.830 0 40 CCAB NC(=O)CONC(=O)COc1cc(Cl)ccc1Cl 89463843 FVLNUIMRVHZJIT-UHFFFAOYSA-N 293.106 0.905 0 40 CCAB COc1cc(C)n(CCNC(=O)c2ccccn2)c(=O)c1 225613993 QGTKUSSSNGFQLU-UHFFFAOYSA-N 287.319 0.990 0 40 CCAB CC(=O)NCC(=O)N(CCc1ccccc1)[C@H]1CCOC1 84209711 SFAGKBTTZASVJE-HNNXBMFYSA-N 290.363 0.983 0 40 CCAB CC(C)(C)[C@@]1(CS(C)(=O)=O)OC[C@@H](CO)O1 96531750 ORRIVGVNVWHZTP-SCZZXKLOSA-N 252.332 0.181 0 40 CCAB CCN1C[C@H]2[C@@H](C1)N(C(=O)c1cnccn1)CC[C@H]2OC 96108519 YLLLURPHCXKAOR-IACUBPJLSA-N 290.367 0.658 0 40 CCAB C[C@@H]1C[C@@H](NS(C)(=O)=O)C(=O)N1c1ccccc1 96428602 MWWLQKWWQJYFFY-MWLCHTKSSA-N 268.338 0.730 0 40 CCAB CN1CCN(C)C2(CCN(c3ncccn3)CC2)C1=O 96077116 WJKJKVJYJHECGW-UHFFFAOYSA-N 275.356 0.219 0 40 CCAB Cn1nc(Cn2cccn2)c2c1CN([C@H]1CCOC1)C2 96259120 ULYCOSNBFQBNDS-NSHDSACASA-N 273.340 0.769 0 40 CCAB CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(CN(C)C2)C1 514289212 JOPOUFAPIBMEEG-QWHCGFSZSA-N 253.390 0.077 0 40 CCAB biogenic,in-vitro CC(=O)N1CCc2ncn(C)c2[C@@H]1C(=O)N1CCCC1 96147190 MPIQEBHURUCAAK-CYBMUJFWSA-N 276.340 0.488 0 40 CCAB COCC(=O)N1CC2(CCN(Cc3ccncc3)C2)C1 96202556 ZFWDCXJYPUFCKP-UHFFFAOYSA-N 275.352 0.762 0 40 CCAB O=C(O)CCN[C@H]1CC(=O)N(Cc2ccccc2)C1=O 95481372 HTLMVHBKXRFCRY-NSHDSACASA-N 276.292 0.378 0 40 CCAB COCC(=O)N1C[C@@H]2CN(C(=O)c3cscn3)C[C@H]2C1 96053960 SABTYSWVNMJHMB-NXEZZACHSA-N 295.364 0.320 0 40 CCAB COCCC(=O)NC[C@@]1(O)CCN(c2ccccn2)C1 257263346 LPLHXZWJMBGFQQ-AWEZNQCLSA-N 279.340 0.176 0 40 CCAB COc1ccccc1C(=O)N1CC(N2C(=O)COC2=O)C1 253472273 LDXOVEYTVYRDIY-UHFFFAOYSA-N 290.275 0.498 0 40 CCAB COCC(=O)N1CC(F)(F)C[C@]2(CCNC2=O)C1 585093342 QGEYKMZNUVIXLL-SNVBAGLBSA-N 262.256 0.007 0 40 CCAB C[C@@H]1CN(C(=O)CSc2nnnn2C2CC2)CCO1 32865254 MOVJGWCSYCPYTJ-MRVPVSSYSA-N 283.357 0.347 0 40 CCAB CCC(=O)NCc1noc([C@@H]2CCC(=O)N2CCOC)n1 1775963818 FDKDAXNUSYFTNE-VIFPVBQESA-N 296.327 0.406 0 40 CCAB biogenic,in-vitro NS(=O)(=O)[C@H]1CCCN(C(=O)c2ccco2)C1 40218307 IYJALNXHAOOCKB-QMMMGPOBSA-N 258.299 0.173 0 40 CCAB O=C(O)[C@H]1CSCN1S(=O)(=O)c1ccccc1 58856124 GZZDXVGZCOOQPP-SECBINFHSA-N 273.335 0.835 0 40 CCAB OCCN1CCN(Cc2ccn(-c3ccccc3)n2)CC1 60390165 OPMYOPGZVHWTSH-UHFFFAOYSA-N 286.379 0.982 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)[C@@H]2CCS(=O)(=O)C2)no1 76043598 LVAWEDLRVSEINH-NXEZZACHSA-N 299.352 0.476 0 40 CCAB CCNS(=O)(=O)CCNC(=O)c1cccc2cc[nH]c12 80177048 TXMQZNWNTDLGFR-UHFFFAOYSA-N 295.364 0.837 0 40 CCAB O=C(COc1ccccc1F)N[C@@H]1C[C@H](O)[C@H](CO)C1 107286756 XTDHWPUKYDOJOS-NHCYSSNCSA-N 283.299 0.453 0 40 CCAB CCCCn1c(=S)[nH]c2c(=O)n(C)c(=O)n(C)c21 5554821 URMPBQMVAJIEQW-UHFFFAOYSA-N 268.342 0.896 0 40 CCAB CCCCNC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 103066364 DSIKXZIJQARSPZ-PHIMTYICSA-N 264.325 0.854 0 40 CCAB CC(C)c1noc(CN2CCN(CCC(=O)O)CC2)n1 35687134 XFUGBQGVRJZIOR-UHFFFAOYSA-N 282.344 0.785 0 40 CCAB Cn1cccc(C(=O)N2CC(Oc3cccnc3)C2)c1=O 238874402 NRKAEQPOPAZSIG-UHFFFAOYSA-N 285.303 0.684 0 40 CCAB CN1C[C@@]2(COCC1=O)CN(Cc1ccccc1)CCO2 2037980939 NTTNHOLEFRCEMF-INIZCTEOSA-N 290.363 0.746 0 40 CCAB CN(C)C(=O)c1nn(C)c2c1CN(C(=O)C1(F)CC1)C2 1565550678 DZXRUVWNXJZOIY-UHFFFAOYSA-N 280.303 0.466 0 40 CCAB COC(=O)[C@H](C)Oc1ccc(OC(=O)CO)cc1 117563418 WNJJFRSWKLZJBR-QMMMGPOBSA-N 254.238 0.525 0 40 CCAB COc1cc([C@@H](O)C(=O)O)c(OC)c2c1OCO2 15106263 FUQKVKJYEVGPFY-SSDOTTSWSA-N 256.210 0.551 0 40 CCAB Nc1c(N2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O 101692150 RCIBJHGBCQPBBU-UHFFFAOYSA-N 275.283 0.331 0 40 CCAB NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12 2569829 JFWYSGGSCOOBGK-UHFFFAOYSA-N 256.283 0.851 0 40 CCAB in-vitro Cc1ccccc1NC(=O)C[C@H](NCCO)C(=O)O 2697475 HQHRJRFKFVXSCR-NSHDSACASA-N 266.297 0.359 0 40 CCAB CN(Cc1nccn1C)c1ncnc2c1cnn2C 12580509 RBJLFXDAXODZTC-UHFFFAOYSA-N 257.301 0.733 0 40 CCAB Cn1c(=O)c2[nH]c(COc3ccccc3)nc2n(C)c1=O 8581212 QIQXXFPSAXJCFM-UHFFFAOYSA-N 286.291 0.539 0 40 CCAB COCC(=O)N1CCN([C@H](C)c2nc(C)no2)CC1 47994367 HMSGVEATOISMMK-SECBINFHSA-N 268.317 0.230 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCc2cccc(Cl)c2)C1 44903150 XDCOBQUTVSSQMY-WDEREUQCSA-N 275.757 0.588 0 40 CCAB CC1CCN(S(=O)(=O)c2ccc[nH]c2=O)CC1 67172387 AIDNTGDDRMFDDH-UHFFFAOYSA-N 256.327 0.796 0 40 CCAB CCCn1nc(C(=O)OCc2nc(C)no2)ccc1=O 29136959 NQFNQWLNZLBAKR-UHFFFAOYSA-N 278.268 0.702 0 40 CCAB O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)[C@@H]1COCCO1 45837874 SJXCPROXCMIAGC-QMMMGPOBSA-N 292.213 0.748 0 40 CCAB O=C(N[C@@H]1CCCc2ccccc21)[C@H]1C[C@H](O)CN1 36878586 UGCLREBUTZGZSP-IACUBPJLSA-N 260.337 0.903 0 40 CCAB NC(=O)c1cccc(CNC(=O)c2cnccn2)c1 25333100 OLMHBNXUKJQOEG-UHFFFAOYSA-N 256.265 0.506 0 40 CCAB Cc1cc(=O)n2nc(N3CCC[C@@H](CO)C3)sc2n1 12818665 MKOADVHVKJFWRK-SECBINFHSA-N 280.353 0.668 0 40 CCAB CCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O 48766941 GELPKDQRGDCEBE-UHFFFAOYSA-N 272.308 0.819 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCCCCC1 5024405 JFSYAZFVJXQHRJ-SNVBAGLBSA-N 260.359 0.759 0 40 CCAB CC(=O)NCCC(=O)N[C@@H]1CCc2nc(C)cn2C1 65466047 SAZSKFLJEYZZTK-LLVKDONJSA-N 264.329 0.149 0 40 CCAB CCn1ccnc1CN1CCN([C@@H]2CCOC2=O)CC1 69432869 YJTIAZZPQRKNMZ-GFCCVEGCSA-N 278.356 0.336 0 40 CCAB CS(=O)(=O)CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O 8507027 NRNCRUDIVBZGNS-LLVKDONJSA-N 296.348 0.542 0 40 CCAB Cc1cn2c(n1)CC[C@H](NC(=O)CCc1cnn(C)c1)C2 97198371 KPPLXJOMVSFEQJ-ZDUSSCGKSA-N 287.367 0.989 0 40 CCAB C[C@H](C(=O)NC(C)(CO)CO)N1CCCCCC1 97108757 PRCNRWCJMMZDAV-LLVKDONJSA-N 258.362 0.110 0 40 CCAB COCCn1cc(NC(=O)N2CCN(C)C[C@@H]2C)cn1 89938220 KTRNXOWFQHYAFQ-NSHDSACASA-N 281.360 0.697 0 40 CCAB C[C@@]1(NC(=O)CCn2nc3ccccn3c2=O)CCOC1 89919487 GXPMDKXIXQCNTO-CQSZACIVSA-N 290.323 0.181 0 40 CCAB COC[C@H](C)C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69772144 ASMLEMUXLWOAQH-QWHCGFSZSA-N 286.416 0.820 0 40 CCAB CCc1noc(CCC(=O)N2CCC[C@@]2(C)C(=O)NC)n1 72348346 XVAXKFAUXJOCLD-AWEZNQCLSA-N 294.355 0.692 0 40 CCAB CNC(=O)[C@@]1(C)CN(c2cc(C)ncn2)CCO1 72379625 MCKLDCWURGMWGV-GFCCVEGCSA-N 250.302 0.126 0 40 CCAB CCn1cc(I)c(C(N)=O)n1 72339258 CKYQLZNWKYDOQQ-UHFFFAOYSA-N 265.054 0.607 0 40 CCAB C[C@H](NC(=O)Cn1cnnn1)c1cccc(-n2cccn2)c1 73206258 UGRKIRJJDVRNMG-NSHDSACASA-N 297.322 0.736 0 40 CCAB O=C(Nc1cccnc1)C(=O)N[C@@H](CO)Cc1ccccc1 80355598 ZDXWNYSDIBMXCI-CQSZACIVSA-N 299.330 0.740 0 40 CCAB CC(C)(CO)NC(=O)C(=O)Nc1cccc(O)c1 40286397 VLRNLQMMFKCYFD-UHFFFAOYSA-N 252.270 0.218 0 40 CCAB CN1CCN(c2ncc(NC(=O)[C@@H]3CCCO3)cn2)CC1 224253555 HQBJQCPVHFTHFV-LBPRGKRZSA-N 291.355 0.346 0 40 CCAB CC(C)Oc1ncccc1CNC(=O)[C@@H]1CCC(=O)N1 48264460 WPRQSUCJAFLSCQ-NSHDSACASA-N 277.324 0.764 0 40 CCAB O=C(c1cnn(-c2ccccc2)n1)N1CC(n2ccnn2)C1 225692540 JQYILLXWJQBPLL-UHFFFAOYSA-N 295.306 0.556 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccc(O)cc2)CCO1 97104781 DUXAIKYUTBSACW-GFCCVEGCSA-N 250.298 0.339 0 40 CCAB CC(C)(C)OC(=O)N1CCN([C@H]2CCNC2)CC1 91688856 IZAYUAGLMWGXRH-NSHDSACASA-N 255.362 0.901 0 40 CCAB CCN1CC[C@H]2[C@@H](CC1)S(=O)(=O)CCN2C(C)=O 96251608 IRBADDYPUGOYEU-NWDGAFQWSA-N 274.386 0.116 0 40 CCAB Cc1cc(C)nc(N2CCN(C)[C@@H](C(=O)N(C)C)C2)n1 248030390 SWJKZRVXFNZKBJ-GFCCVEGCSA-N 277.372 0.302 0 40 CCAB COC[C@]1(N)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 242592417 OTUJAIPKISDJAE-TUAOUCFPSA-N 273.329 0.680 0 40 CCAB Cc1c[nH]c([C@H]2CCN(S(=O)(=O)N(C)C)C2)n1 257332167 XWBFZCLOAALYRR-VIFPVBQESA-N 258.347 0.314 0 40 CCAB Cc1c[nH]c([C@@H]2CN(C(=O)c3ccn(C)n3)CCO2)n1 257325111 WRMWXVOMJSEORB-NSHDSACASA-N 275.312 0.665 0 40 CCAB O=C(NC[C@@]1(O)CCN(c2ncccn2)C1)C1CCC1 257302350 SCOOXWNAEIGKJF-AWEZNQCLSA-N 276.340 0.334 0 40 CCAB Cc1nccc(N2CCC[C@@](C)(C(=O)NCCO)C2)n1 257227960 FRTLLHQDBMTLAO-CQSZACIVSA-N 278.356 0.500 0 40 CCAB O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1ccsc1 257330484 XOQALTHJUJITPK-JHJVBQTASA-N 296.392 0.702 0 40 CCAB C[C@@H]1C[C@@H]1N1C[C@H](N2C(=O)[C@@H]3CCCN3C2=O)CC1=O 253432955 QDJVRCMZBRSFDN-ZNSHCXBVSA-N 277.324 0.422 0 40 CCAB CO[C@H]1CN(CC(=O)N2CCCCC2)C[C@@]12CCCO2 257205602 AZUQBSYGMFRNAR-ZFWWWQNUSA-N 282.384 0.879 0 40 CCAB Cc1cc([C@@](C)(O)Cn2cncn2)nn1CCF 256052140 MBCSYJORCRIUDY-NSHDSACASA-N 253.281 0.660 0 40 CCAB OC[C@H]1CCn2nccc2CN1C1CCOCC1 585098154 VDIDAKWMKDHOPX-CYBMUJFWSA-N 251.330 0.629 0 40 CCAB CCc1[nH]nc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)c1C 585285395 BSAPZBMDCOJJSS-WZRBSPASSA-N 297.355 0.127 0 40 CCAB N[C@@H](Cc1cc(=O)[nH]c2ccc(F)cc12)C(=O)O 84100679 IABXRLGGVNUDEG-VIFPVBQESA-N 250.229 0.622 0 40 CCAB CC(C)[C@H]1C(=O)NCCN1C(=O)NC[C@@H]1CCCO1 78813413 RVYCNMHQVARQFG-QWRGUYRKSA-N 269.345 0.331 0 40 CCAB O=C(NCc1cnn(-c2ccccc2)c1)[C@@H]1C[C@@H](O)CN1 40834449 FKSLJTFUEYKLPK-KGLIPLIRSA-N 286.335 0.211 0 40 CCAB CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1 57697025 SXGQRRBYBJLHPW-UHFFFAOYSA-N 279.315 0.610 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2CN[C@@H](C(=O)O)[C@@H]2C1 211197046 JARVBXAJZNRHBR-DJLDLDEBSA-N 256.302 0.526 0 40 CCAB OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)CN1CCCC1CCCCC1 22055282 WAOKCSPMSBLULX-TUVASFSCSA-N 287.400 0.106 0 40 CCAB in-vitro CCn1c(=O)[nH]c2cc(S(=O)(=O)N(C)C)ccc21 12746935 WPGZANIPLNSCDA-UHFFFAOYSA-N 269.326 0.600 0 40 CCAB Cn1c(=O)n(CC(=O)NCc2ncc[nH]2)c2ccccc21 19289897 CVZGDXUPRPSPFE-UHFFFAOYSA-N 285.307 0.380 0 40 CCAB CC(=O)NC1=NC(=O)/C(=C/c2ccc3c(c2)OCO3)N1C 5602233 TWZXXCLGIQVRIT-YHYXMXQVSA-N 287.275 0.720 0 40 CCAB O=C([C@@H]1CCOC1)N1CC[C@H](n2cc(C3CC3)nn2)C1 390826360 JAIJCMHRDYWIQE-NEPJUHHUSA-N 276.340 0.965 0 40 CCAB Cn1c(N2CC(n3nccn3)C2)nc2ccccc2c1=O 1888901107 MKBSIZVMEDRFOO-UHFFFAOYSA-N 282.307 0.586 0 40 CCAB Cc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)o1 20249839 NNXFSEIWBFMYDW-VIFPVBQESA-N 263.253 0.737 0 40 CCAB COCCN1CCC2(C1)CN(C(=O)c1cc(OC)no1)C2 1072645290 GYOMLOMFFRLRFF-UHFFFAOYSA-N 295.339 0.478 0 40 CCAB CC(=O)OCC(=O)N1CCCN([C@H]2CCSC2)CC1 1565523489 ONSHEFJHKFSUFQ-LBPRGKRZSA-N 286.397 0.589 0 40 CCAB Cn1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cn1 1430105 HNHAGCHMIASXJI-UHFFFAOYSA-N 295.320 0.992 0 40 CCAB COCCNC(=O)C1(Nc2ccccc2)CCNCC1 2055751240 ZEQHAXFSDIQTNN-UHFFFAOYSA-N 277.368 0.983 0 40 CCAB O=C(CSc1ncccn1)N[C@@H]1CCSC1=O 12360661 RSJFCPKKHSPQSI-SSDOTTSWSA-N 269.351 0.717 0 40 CCAB NCCN1CCN(C(=O)c2ccc(F)cc2)CC1 20181619 RXALBCGFROMJDZ-UHFFFAOYSA-N 251.305 0.542 0 40 CCAB CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1CCS(=O)(=O)C1 31611219 PNUNXAAZWRCTDH-PGLGOXFNSA-N 283.353 0.079 0 40 CCAB CN1CCN(Cc2cnc(N3CCOCC3)s2)CC1 20405827 FFQKGRZUQBBNBD-UHFFFAOYSA-N 282.413 0.727 0 40 CCAB O=C(Nc1ccc(-n2cnnn2)cc1)N1CCOCC1 40526635 LBIYBVVLOQTLKO-UHFFFAOYSA-N 274.284 0.526 0 40 CCAB CS(=O)(=O)NC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 40543967 UAEFKJQSTOEXBD-MRVPVSSYSA-N 286.284 0.327 0 40 CCAB C[C@H](NC(=O)CN1CCCS1(=O)=O)c1ccccc1 40513437 UGEFRIDLHCBCSN-NSHDSACASA-N 282.365 0.899 0 40 CCAB CC1(C)NC(=O)N(CCC(=O)Nc2nccs2)C1=O 32721993 NGWNCWDYYCPWRV-UHFFFAOYSA-N 282.325 0.802 0 40 CCAB CNS(=O)(=O)c1ccc(C)c(C(=O)NCCOC)c1 22189596 KMIZNRZPOJRABG-UHFFFAOYSA-N 286.353 0.279 0 40 CCAB O=C(NCCc1nnc2ccccn12)NC[C@@H]1CCCO1 47579994 DQECTCWHMKWYNN-NSHDSACASA-N 289.339 0.750 0 40 CCAB O=c1nc(NN2CCOCC2)[nH]nc1Cc1ccccc1 2718748 ZAMASYNEJWBTSD-UHFFFAOYSA-N 287.323 0.415 0 40 CCAB CCn1cc(C(=O)Nc2cn(C)nc2C(=O)NC)cn1 2804966 FUCAKEADJFBUNR-UHFFFAOYSA-N 276.300 0.248 0 40 CCAB COC(=O)c1ccoc1CN1CCN(C(C)=O)CC1 55255713 VNSFEJGDHJNXJG-UHFFFAOYSA-N 266.297 0.730 0 40 CCAB Cc1cc(NC(=O)NCc2nnc3n2CCC3)n(C)n1 43434205 XENBIEJZHRUWNP-UHFFFAOYSA-N 275.316 0.588 0 40 CCAB CCOc1ncnc2c1CN(CCN1CCCC1=O)CC2 97201950 IXTPIWWZOJSOSR-UHFFFAOYSA-N 290.367 0.856 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H](c3cc(O)n(C)n3)C2)n1 100677359 YMOJZVNWBLYQCS-JTQLQIEISA-N 289.339 0.879 0 40 CCAB COCCOCC(=O)Nc1cc(-n2cnnn2)ccc1C 58291294 DEDJKNFIVKSRLJ-UHFFFAOYSA-N 291.311 0.572 0 40 CCAB NC(=O)NC(=O)COc1ncnc2sc3c(c12)CCC3 3378120 UTCVJYKBXPCASX-UHFFFAOYSA-N 292.320 0.754 0 40 CCAB CC(=O)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1F 59933097 QFVJLBVULJFLKN-WWSHQCSISA-N 292.259 0.496 0 40 CCAB in-vitro COC[C@H](C)NC(=O)CCn1ncc(=O)c2ccccc21 48325582 UBQITKCTDSNOLY-NSHDSACASA-N 289.335 0.938 0 40 CCAB C=Cn1nnc(NS(=O)(=O)c2ccccc2)n1 10119632 TVKOXOKVSSYSSZ-UHFFFAOYSA-N 251.271 0.574 0 40 CCAB Cc1ccnn1[C@H](C)C(=O)Nc1cnn(C)c1C(N)=O 2778224 RPJNXRNAAZMCPZ-MRVPVSSYSA-N 276.300 0.224 0 40 CCAB CNC(=O)CN1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1 110682536 LREYCEYDTLJFFG-CABCVRRESA-N 289.379 0.318 0 40 CCAB C[C@H](NC(=O)NCCNS(C)(=O)=O)c1ccccc1 12984129 CIYPOVUFJRITKD-JTQLQIEISA-N 285.369 0.596 0 40 CCAB CC(C)N(C)CC(=O)NCc1nc(C2CC2)no1 63582322 HZSLBSGWWYJKBG-UHFFFAOYSA-N 252.318 0.903 0 40 CCAB O=c1[nH]c2ccccc2c(=O)n1CCSCCCO 95434987 DMCFRVGHLHIRGM-UHFFFAOYSA-N 280.349 0.805 0 40 CCAB COC[C@@H](C)NC(=O)Cn1nc(C)c2ccccc2c1=O 21302162 GIMSKODSVSBUNK-SNVBAGLBSA-N 289.335 0.856 0 40 CCAB Cc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)o1 408593284 MGOIFECRLCXDQE-XBXARRHUSA-N 250.210 0.565 0 40 CCAB NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 19857003 ZOSLPXHBWICWQX-GFCCVEGCSA-N 282.365 0.714 0 40 CCAB OCCn1ccnc1-c1cnc(NC[C@@H]2CCCO2)nc1 67894631 XTNFZDWWICGICK-LBPRGKRZSA-N 289.339 0.923 0 40 CCAB CCOC(=O)c1[nH]c(C)c(C(=O)OCCO)c1C 9512251 YOECIERUCNZPOJ-UHFFFAOYSA-N 255.270 0.957 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H]1Cn1cccn1)n1cncn1 71866410 HWRNIFXETVGNLK-VXGBXAGGSA-N 274.328 0.727 0 40 CCAB CS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O 8507031 NRNCRUDIVBZGNS-NSHDSACASA-N 296.348 0.542 0 40 CCAB NC(=O)c1cncc(N2CCN(c3cccc(O)c3)CC2)n1 92583915 MCIOHZTUPCWYGT-UHFFFAOYSA-N 299.334 0.608 0 40 CCAB CCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)CCOC 88787068 JADYPAHIBBRXIE-SECBINFHSA-N 288.373 0.241 0 40 CCAB Cn1ncnc1CN[C@H]1CCN(C(=O)OC(C)(C)C)C1 89661900 RAWQHPZONABJSQ-JTQLQIEISA-N 281.360 0.914 0 40 CCAB Cn1cc(CN2Cc3ccccc3C[C@H]2C(N)=O)cn1 75572725 TVYPTCZZXCTZQY-AWEZNQCLSA-N 270.336 0.832 0 40 CCAB COc1cc([C@H]2C[C@]2(N)C(=O)O)cc(OC)c1O 62713199 DBLLJIVVSFDCFT-JMCQJSRRSA-N 253.254 0.679 0 40 CCAB C[C@H](CNC(=O)C(=O)NCCCN(C)C)c1ccccc1 408706656 BYGMTRFPUMJNHO-CYBMUJFWSA-N 291.395 0.974 0 40 CCAB O=C(O)CCc1ccc(O)c(OS(=O)(=O)O)c1 65740292 MIMULQQHBAZGER-UHFFFAOYSA-N 262.239 0.591 0 40 CCAB endogenous,in-man Nc1ccccc1C(=O)CCC1C(=O)NC(=O)NC1=O 5571904 IYYPYCIQOQWXBC-UHFFFAOYSA-N 275.264 0.214 0 40 CCAB CSCC[C@@H](NCc1cnc(N(C)C)nc1)C(=O)O 218769853 RQSAKCJETIAQNW-SNVBAGLBSA-N 284.385 0.839 0 40 CCAB C=CS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C 35353739 GMTWDMSPOYGCGN-UHFFFAOYSA-N 275.351 0.854 0 40 CCAB COc1ccc(CN(C)C[C@]2(O)CCNC2)cc1 72344066 OOMPEJVJNKSEQA-AWEZNQCLSA-N 250.342 0.851 0 40 CCAB Cc1nn(C)c2c(=O)n(C)c(NCc3ccccn3)nc12 32651383 TZURSPGZKHVAGB-UHFFFAOYSA-N 284.323 0.983 0 40 CCAB Cc1c(C(=O)N[C@@]2(C(=O)O)CCSC2)cnn1C 43508577 RKCLSUUEQQFNSI-NSHDSACASA-N 269.326 0.419 0 40 CCAB NC[C@H]1CCN(Cc2ccccc2F)S1(=O)=O 222536814 ZUQGJXLKXHSFFN-SNVBAGLBSA-N 258.318 0.689 0 40 CCAB COCCO[C@H]1CCCN(CCN2CCOC[C@H]2C)C1 192772082 HPJKTXSHQPUDEL-CABCVRRESA-N 286.416 0.835 0 40 CCAB CS(=O)(=O)N1Cc2nccn2C[C@@H](CN2CCCC2)C1 96188403 HZWVWENFTDILNL-GFCCVEGCSA-N 298.412 0.370 0 40 CCAB COCC(=O)N1CCC2(CC1)CN(CC1CC1)C(=O)CO2 96062167 YTGJXZXKSLGNLH-UHFFFAOYSA-N 296.367 0.263 0 40 CCAB CN(C)c1nc(=NCc2cnc(C(C)(C)C)nc2)[nH][nH]1 331095846 AAYJNGJLQYARLQ-UHFFFAOYSA-N 275.360 0.992 0 40 CCAB CN(C)C[C@H]1CN(Cc2cnn(C)c2)Cc2nccn2C1 96059174 BSMYYCZMIIYUFQ-AWEZNQCLSA-N 288.399 0.810 0 40 CCAB CC(C)C[C@@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 98063881 ANMCSRRFYPSNMN-ZCFIWIBFSA-N 264.289 0.846 0 40 CCAB COc1ccccc1N1CC[C@@H](NC(=O)[C@@H](C)O)C1 96494427 OLAUYDDTLDKEPY-GHMZBOCLSA-N 264.325 0.771 0 40 CCAB O=C(O)C1=CN(CC2CC2)S(=O)(=O)N=C1C(F)(F)F 96516563 DCMKDCMDRAYKSZ-UHFFFAOYSA-N 298.242 0.929 0 40 CCAB CN(C)[C@H]1CCN(C(=O)c2cscn2)CC[C@@H]1O 257281148 ONWAEAOLLMEDMH-QWRGUYRKSA-N 269.370 0.670 0 40 CCAB NS(=O)(=O)c1ccc2c(c1)nnn2-c1ccc(O)cc1 255190108 VBKKFGAXTVLEEU-UHFFFAOYSA-N 290.304 0.774 0 40 CCAB CC(C)c1noc(CCC(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)n1 257248590 JEIFDOHZHJMGSQ-GIPNMCIBSA-N 297.355 0.468 0 40 CCAB CNC(=O)C[C@]1(COC)CN(c2cc(C)ncn2)CCO1 585277768 XSTNXHGYBGIXEZ-CQSZACIVSA-N 294.355 0.143 0 40 CCAB COCCc1cnc2n1CCN(CC(=O)N(C)C)[C@H]2C 585096932 CSRFNELAUDHZNZ-NSHDSACASA-N 280.372 0.537 0 40 CCAB CS(=O)(=O)NC[C@@](O)(c1ccccc1)C1CC1 70967454 FPPCDXZRBQOWPZ-GFCCVEGCSA-N 255.339 0.833 0 40 CCAB O=S(=O)(NCC1CCN(c2ncccn2)CC1)C1CC1 43955367 RSNZNNGNHYXTAL-UHFFFAOYSA-N 296.396 0.775 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@H](N)Cc2ccccc2)C1 37815236 PCCWEWWHAPEJFF-HUUCEWRRSA-N 289.379 0.684 0 40 CCAB Cn1c(=O)[nH]cc(C(=O)NCc2ccc(F)cc2)c1=O 75172473 RYCINZRSVSWNHZ-UHFFFAOYSA-N 277.255 0.143 0 40 CCAB C[C@H](CNC(=O)N1CCO[C@@H](CO)C1)Oc1ccccc1 78970612 BOUDAWYRXLWNBW-TZMCWYRMSA-N 294.351 0.857 0 40 CCAB CN1N=C(C(=O)NC[C@H](O)c2ccc(F)cc2)CCC1=O 97259532 VPOWIXNDECPHMR-LBPRGKRZSA-N 293.298 0.584 0 40 CCAB CC(C)CC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 42043224 WYKVJXLQKZIPET-LLVKDONJSA-N 276.402 0.963 0 40 CCAB CC(=O)N1CCN(CC(=O)Nc2nccs2)CC1 71809185 NMAINOIJCKCFMR-UHFFFAOYSA-N 268.342 0.246 0 40 CCAB Cn1ncnc1CN1Cc2ccccc2[C@H](C(=O)O)C1 88580801 PALIVAAGMOGICN-GFCCVEGCSA-N 272.308 0.999 0 40 CCAB Cc1cc(O[C@@H]2CCN(S(C)(=O)=O)C2)nc(C)n1 585147501 XMSOSVFSKJIOPH-SNVBAGLBSA-N 271.342 0.506 0 40 CCAB O=C(CCc1ccccc1)OCC(=O)N1CCNC1=O 5367693 LFRACTZOQWJGMH-UHFFFAOYSA-N 276.292 0.714 0 40 CCAB Nc1c(-n2cnnn2)cc2c(c1Br)OCCO2 14988312 QXKIXSIPJKJEAE-UHFFFAOYSA-N 298.100 0.778 0 40 CCAB Cc1nc(S(=O)(=O)N2CC[C@H](c3ncon3)C2)cn1C 238877396 OKBLUTGFNGLFCA-VIFPVBQESA-N 297.340 0.290 0 40 CCAB O=C1CC[C@H](N2Cc3c(F)cccc3C2=O)C(=O)N1 725325787 RSDXKDVFVKDIFY-JTQLQIEISA-N 262.240 0.587 0 40 CCAB CS(=O)(=O)NCc1ccccc1-n1ccnc1 19934498 SHYWCJHAUYZYAP-UHFFFAOYSA-N 251.311 0.922 0 40 CCAB Cc1cc(CS(=O)(=O)N2CCC[C@@H](C(=O)O)C2)no1 20257733 YPCVHRPCCQCCEY-SECBINFHSA-N 288.325 0.609 0 40 CCAB O=C(C[C@H]1CCCN1)N[C@H](Cc1ccccc1)C(=O)O 42170654 QFWYDMMTFKSAKA-CHWSQXEVSA-N 276.336 0.941 0 40 CCAB CC(=O)N1CCCN(C(=O)[C@@H](N)C2CCCCC2)CC1 95427777 ZGRAVFJZGOGPFW-AWEZNQCLSA-N 281.400 0.975 0 40 CCAB CC[C@H](C)C[C@H](NC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)O 2060999894 NBLTXCREJJQIFN-XKNYDFJKSA-N 289.328 0.305 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)c1ncccn1 2055729820 QPGAKQKKDOJCBG-MRVPVSSYSA-N 274.280 0.244 0 40 CCAB O=C1NCCN1C(=O)NCCn1cc(-c2ccoc2)cn1 575614765 GFVCJDKUYJVYSQ-UHFFFAOYSA-N 289.295 0.878 0 40 CCAB CC(=O)N1CCN(C(=O)CCc2c(C)noc2C)CC1 32674671 OJLWAIIRALQKRZ-UHFFFAOYSA-N 279.340 0.915 0 40 CCAB COC[C@H](C)NC(=O)c1ccc(CNC(N)=O)cc1 32747810 KPSZPZZFKDSHEY-VIFPVBQESA-N 265.313 0.620 0 40 CCAB O=C(C1CCC1)N1CCC[C@H](C(=O)N2CCOCC2)C1 32891740 LWIFEFGUYFMQKD-ZDUSSCGKSA-N 280.368 0.884 0 40 CCAB CC1CCN(CCCNC(=O)c2nccnc2N)CC1 22696061 MIWGBZXBQAZAQW-UHFFFAOYSA-N 277.372 0.911 0 40 CCAB COC[C@@H](C)NC(=O)c1ccc(S(C)(=O)=O)cc1 22624316 AWSNZIHAZLYLCQ-SECBINFHSA-N 271.338 0.855 0 40 CCAB C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccncc1 47595158 VGTJDRIUKLNOBS-ONGXEEELSA-N 283.353 0.629 0 40 CCAB CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC 2481064 ZRZYVDGYTCXGSV-UHFFFAOYSA-N 279.344 0.666 0 40 CCAB biogenic CN(Cc1cnn(C)c1)C(=O)c1cccnc1-n1cncn1 24480850 PWVPEOSVHXYHJF-UHFFFAOYSA-N 297.322 0.668 0 40 CCAB Cc1n[nH]cc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 6412582 VFEPIDIOIQLIGC-RGOKHQFPSA-N 265.269 0.535 0 40 CCAB CS(=O)(=O)N1CCN(Cc2nc3ccccc3o2)CC1 24508849 BYESPERNLWBFIB-UHFFFAOYSA-N 295.364 0.905 0 40 CCAB CNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O 6734618 RBDKVHPHSFPAIN-UHFFFAOYSA-N 290.772 0.848 0 40 CCAB CCN1C[C@@H](C)[C@@H](NS(=O)(=O)Cc2ccon2)C1 107058975 RHZCUVRRSMBDSU-KOLCDFICSA-N 273.358 0.434 0 40 CCAB COc1ccccc1CCC(=O)N1CCO[C@H](C(=O)O)C1 43701786 CTPDDABKWHQXCT-ZDUSSCGKSA-N 293.319 0.940 0 40 CCAB Nc1nnc(CCS(=O)(=O)c2ccccc2)o1 26422435 FFSZBWOWWJAQIW-UHFFFAOYSA-N 253.283 0.668 0 40 CCAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1C 57842281 QIXCSZSNMUMSOG-AWEZNQCLSA-N 292.291 0.855 0 40 CCAB C[C@H](C(=O)Nc1ccc(-n2cccn2)nc1)S(C)(=O)=O 44936323 OKRCEQNXHGRRAU-SECBINFHSA-N 294.336 0.639 0 40 CCAB O=C(Cc1ccccc1C(=O)O)N[C@H]1CCCCNC1=O 44980319 ZLDJPCBSEUJFSB-LBPRGKRZSA-N 290.319 0.712 0 40 CCAB COCCNc1nc(SC)nc2c1cnn2CCN 26421735 STERFPAQADXELL-UHFFFAOYSA-N 282.373 0.565 0 40 CCAB CCOC(=O)C[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC 2563423 BFSUGKVPVMLOQN-SCZZXKLOSA-N 276.285 0.043 0 40 CCAB Cc1nc2c(cc1C(=O)N1CCNC(=O)C1)c(C)nn2C 29760254 FUQKDZHGKNNQKD-UHFFFAOYSA-N 287.323 0.157 0 40 CCAB C[C@H]1CCCN(CCNC(=O)Cn2cccn2)C1 48355801 TWSLYBUOARLOPS-LBPRGKRZSA-N 250.346 0.731 0 40 CCAB Cc1ccccc1CC(=O)N[C@@H]1CCS(=O)(=O)C1 12949977 SYSYQFDRKXQBPG-GFCCVEGCSA-N 267.350 0.841 0 40 CCAB C[C@@H](Sc1nnc(S[C@H](C)C(N)=O)s1)C(N)=O 6085290 GPRAKMLZFFHWBT-QWWZWVQMSA-N 292.411 0.470 0 40 CCAB COCCNC(=O)Cn1cnc2cc(Cl)ccc2c1=O 9255972 GUSJHLYSCTXWPC-UHFFFAOYSA-N 295.726 0.813 0 40 CCAB CC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 6369185 RSKMQTYYSWAMBT-LKFCYVNXSA-N 296.323 0.619 0 40 CCAB CC[C@](C)(CC(=O)OC)NCc1nnc(C)n1C 89942045 ONFZNQLSTRRNGB-GFCCVEGCSA-N 254.334 0.945 0 40 CCAB NCc1noc(C(=O)N[C@@H]2CCc3ccccc32)n1 34924906 YNUGLWPGKMFROX-SNVBAGLBSA-N 258.281 0.946 0 40 CCAB Cn1cc([C@@H]2CCCN2CCCS(C)(=O)=O)cn1 71797111 MQEMLLVFTHFVLU-LBPRGKRZSA-N 271.386 0.992 0 40 CCAB Cc1cscc1C(=O)N1CCOC[C@H]1C(=O)O 94246619 SNMRSXRGGHCJAW-VIFPVBQESA-N 255.295 0.982 0 40 CCAB CCc1ccccc1N(CC(N)=O)S(C)(=O)=O 22273174 ZVXHIQQBSMYDOS-UHFFFAOYSA-N 256.327 0.500 0 40 CCAB CCn1cnnc1CNC(=O)NC[C@@H]1CCOC1 89310152 WNLYHSHQCDHEOB-VIFPVBQESA-N 253.306 0.134 0 40 CCAB CC[C@H](NC(=O)c1cnn(C)c1C)C(=O)N1CCOCC1 84217334 OWJHMIQGZZKHLD-LBPRGKRZSA-N 294.355 0.096 0 40 CCAB CN1CCN(C(=O)[C@@H]2CC23CCNCC3)C(C)(C)C1=O 94866119 XFLDDVFWQGVLTE-NSHDSACASA-N 279.384 0.455 0 40 CCAB Cc1cc(C(=O)N(C)C)nc(N2CCOCC2)n1 71195492 ZPZGIAHVHSNTEN-UHFFFAOYSA-N 250.302 0.323 0 40 CCAB CC(C)n1c(S[C@H](C)C(N)=O)nnc1N(C)C 78412739 JSXGGZPBXCNDPC-SSDOTTSWSA-N 257.363 0.891 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1c1cccc(NCCO)n1 72386587 WBYKYXCSROAGAX-NSHDSACASA-N 285.369 0.582 0 40 CCAB Cc1ccc(NCCNC(=O)c2snnc2C)nn1 38488262 PVUOTWWAUADTQO-UHFFFAOYSA-N 278.341 0.787 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C1(CN)CN 218353800 GFPNJAGPWPDIQD-GHMZBOCLSA-N 288.800 0.754 0 40 CCAB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218071762 OGGTVMVRAZRNNO-WZRBSPASSA-N 299.348 0.235 0 40 CCAB C[C@@H](CNC(=O)Cn1cnnn1)c1ccsc1 73371940 MOZCKCKTDMJVTD-QMMMGPOBSA-N 251.315 0.655 0 40 CCAB CN1CCC[C@H](C(=O)NCCCn2ccnc2)C1 81223289 KWCFINWZDNNTQR-LBPRGKRZSA-N 250.346 0.731 0 40 CCAB CS(=O)(=O)N[C@H](CC(N)=O)c1ccc(Cl)cc1 225949614 SGUJWZCHLLRPDF-SECBINFHSA-N 276.745 0.806 0 40 CCAB O=C(O)CCn1ccc(I)n1 86789149 RMHCSITVWLPHDC-UHFFFAOYSA-N 266.038 0.962 0 40 CCAB COCCN1CCC2(C1)CN(C(=O)c1cccnc1)C2 96202484 BASDPIKORVVAFQ-UHFFFAOYSA-N 275.352 0.876 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(CN)CO 242592199 OMANGMOCHFDKMK-MJBXVCDLSA-N 299.392 0.533 0 40 CCAB Cc1ccccc1OCC(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257255362 KHDWJHNHXSAKBQ-LALPHHSUSA-N 279.336 0.764 0 40 CCAB CCn1cc(C(=O)N2CC[C@@](O)(CN3CCCC3)C2)cn1 257259220 KXJNZPNWHXQHIX-OAHLLOKOSA-N 292.383 0.576 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)C2(C)CCN(C)CC2)[C@H]1O 257231516 GHBWCWWFQVJOMF-IJLUTSLNSA-N 270.373 0.373 0 40 CCAB CN1C(=O)C2(CCOCC2)N[C@]12CCCSC2 887335447 FFDLBNZHLQSOBZ-GFCCVEGCSA-N 256.371 0.821 0 40 CCAB CN1C(=O)N[C@@](C)([C@H]2CCCN(Cc3ccon3)C2)C1=O 76059315 IRFJYAGHUXOURT-HZMBPMFUSA-N 292.339 0.827 0 40 CCAB O=c1ccccn1Cc1nnnn1-c1ccccc1 78389957 AWORDRJPNALOOD-UHFFFAOYSA-N 253.265 0.872 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N(C)C[C@@H](C)O 96008617 BNSVXMIEQCJHFZ-SECBINFHSA-N 289.401 0.546 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)c2ccccn2)C1 96364875 XJSVDNVPOXYXGK-VIFPVBQESA-N 254.311 0.341 0 40 CCAB CC1=C2C(=C[C@](C)(CO)[C@@H]2O)[C@H](O)[C@@](C)(O)C12CC2 5341483 WDLVHAUYFXIZMX-REWJHTLYSA-N 266.337 0.508 0 40 CCAB O=C1C(NNC2=CS(=O)(=O)C=C2)=Nc2ccccc21 17013643 YSDTYTUUTOLWFC-UHFFFAOYSA-N 275.289 0.791 0 40 CCAB CCCNC(=O)[C@@H]1CCN(C(=O)c2ccnn2CC)C1 19747888 VCRYWCBKEVQPEK-LLVKDONJSA-N 278.356 0.891 0 40 CCAB CCS(=O)(=O)N1CC[C@@H](Oc2ncc(Cl)cn2)C1 575608506 YROLABNSYXRWLX-SECBINFHSA-N 291.760 0.933 0 40 CCAB COCCNC(=O)NC(=O)CN1CCCC[C@@H]1C 12971820 BNMGTISGGHIBER-JTQLQIEISA-N 257.334 0.333 0 40 CCAB CC(C)(C)NC(=O)C(=O)NCC1(O)Cc2ccccc2C1 225716896 ZFMVYALBYFWYEG-UHFFFAOYSA-N 290.363 0.547 0 40 CCAB O=C(NC1CCN(CCn2nccn2)CC1)C1CCC1 2298176291 GKMYITVHUVFRGR-UHFFFAOYSA-N 277.372 0.659 0 40 CCAB CCc1cc2c(=O)n(CCC(N)=O)cnc2s1 40485491 KIDOCMMURONENW-UHFFFAOYSA-N 251.311 0.896 0 40 CCAB CC(C)C[C@H](NC(=O)c1ccc(O)nn1)C(=O)N(C)C 41170602 JEDPHQOBSYBMMA-JTQLQIEISA-N 280.328 0.415 0 40 CCAB COc1ccc(C)cc1CN(C)C(=O)CNC(N)=O 9054401 TVGNECMFPRDADC-UHFFFAOYSA-N 265.313 0.630 0 40 CCAB CC(C)C[C@@](C)(NC(=O)C1CCOCC1)C(N)=O 78619393 KQZJFKWKFSSQMO-CYBMUJFWSA-N 256.346 0.819 0 40 CCAB NC(=O)NCCC[C@H]1NC(=S)N(c2ccccc2)C1=O 2562305 MKWGPICYDWTDGS-SNVBAGLBSA-N 292.364 0.725 0 40 CCAB CNC(=O)CN(C)C(=O)c1c(C)noc1C(C)C 47837680 QLUMUNJEVUMKBW-UHFFFAOYSA-N 253.302 0.924 0 40 CCAB Cn1ncnc1-c1ccnc(NC[C@H]2CCCO2)n1 23580881 RNQILCGFAIXGGI-SECBINFHSA-N 260.301 0.863 0 40 CCAB NC(=O)Cc1nc(=O)c(-c2cccc(Cl)c2)c(O)[nH]1 93174529 ZGCRABQBKSEVEA-UHFFFAOYSA-N 279.683 0.824 0 40 CCAB C[C@@]12OC[C@]3(N4CCOCC4)C(=O)[C@]1(C)CC[C@@H]32 100983534 RHQKAXSYPKRZNG-VZZFWQQMSA-N 251.326 0.845 0 40 CCAB O=C1C[C@H]2CC[C@H](CN1)N2CC(=O)NCc1ccco1 100225060 OBMBTZUUBWAZEK-GHMZBOCLSA-N 277.324 0.249 0 40 CCAB C[C@@H](NC(N)=O)C(=O)NCc1ccc(-n2cccn2)cc1 44939108 PFIIXCKYGUVNCC-SNVBAGLBSA-N 287.323 0.545 0 40 CCAB CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccc(F)cc1 27975673 HOBZEXUZSWNPCX-UHFFFAOYSA-N 289.332 0.502 0 40 CCAB CCc1ccc(C(=O)OCCCNS(C)(=O)=O)o1 95377415 PMHOEBAIMLXWNB-UHFFFAOYSA-N 275.326 0.938 0 40 CCAB CN(C)CC1CCN(C(=O)NCCN2CCOCC2)CC1 95350789 COWWPIZUCXOROS-UHFFFAOYSA-N 298.431 0.302 0 40 CCAB Cc1cc(C)c(S(=O)(=O)N(CCO)CCO)cc1C 11566226 LKRYXONQXIWLER-UHFFFAOYSA-N 287.381 0.587 0 40 CCAB C[C@H]1Cc2cc(C=C3C(=O)NC(=S)NC3=O)ccc2O1 10298694 OJOXSIPJNSKUNO-ZETCQYMHSA-N 288.328 0.924 0 40 CCAB O=CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 4105383 ABPADUJJECLIKD-UHFFFAOYSA-N 272.301 0.288 0 40 CCAB COC(=O)[C@H]1C2CCC(C(=O)OC)(CC2)[C@H]1C(=O)OC 4338029 MDPKZRDUBKFHIH-HVWMPWFPSA-N 284.308 0.928 0 40 CCAB COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccnc1 4371882 TVYPPZZZQNWCJR-GFCCVEGCSA-N 291.307 0.899 0 40 CCAB Nc1nonc1C(=O)NCCNC/C=C/c1ccccc1 4488608 XYTLSWXOXUYYOQ-QPJJXVBHSA-N 287.323 0.685 0 40 CCAB CC1(C)NC(=O)N(CC(=O)NC2CCCC2)C1=O 4516810 CRROERZAXGMTKY-UHFFFAOYSA-N 253.302 0.376 0 40 CCAB Cc1noc([C@@H](C)Sc2nnnn2CCN(C)C)n1 71796290 ZUOZJXZURGGGEP-SSDOTTSWSA-N 283.361 0.779 0 40 CCAB Cc1ccc(CC(=O)N2CCN(C[C@H](C)O)CC2)cn1 71871319 XWYLJYZIPXBCQJ-ZDUSSCGKSA-N 277.368 0.458 0 40 CCAB C[C@@H](C(=O)NCc1nc(C(=O)O)cs1)n1cncn1 90932717 OMHOJAJGGPXLCY-LURJTMIESA-N 281.297 0.310 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)CC[C@H]1NC(=O)NC1=O 8341447 FJDJOLPKPDGCRI-OPRDCNLKSA-N 267.329 0.670 0 40 CCAB Cc1cccc(S(=O)(=O)N[C@@H](C)Cn2cncn2)c1 69704245 JZSNKBCZUNGKQU-NSHDSACASA-N 280.353 0.954 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@H]1COc2ccccc21 88374941 KHYHNCADMNEDRP-WDEREUQCSA-N 277.276 0.475 0 40 CCAB CCc1cc(NC(=O)Cn2nc3ccccn3c2=O)[nH]n1 95995915 HALYWPFSORUANC-UHFFFAOYSA-N 286.295 0.420 0 40 CCAB CNC(=O)NCC(=O)N1CCN(CC2CCCCC2)CC1 89569475 FKWMQEDSUFFLBX-UHFFFAOYSA-N 296.415 0.640 0 40 CCAB COc1ccc([C@@H](O[C@@H]2CCCNC2)C(N)=O)cc1OC 217520972 ATFQMWMYWMJVRU-BXUZGUMPSA-N 294.351 0.999 0 40 CCAB Cc1nc(N)cc([C@@H]2CCN2C(=O)C2CCNCC2)n1 72387593 GHZBPPZOYVILMN-LBPRGKRZSA-N 275.356 0.640 0 40 CCAB O=C(COc1ccn(-c2ccccc2)n1)NCCCO 226853433 LCHJTBAHRKAIDM-UHFFFAOYSA-N 275.308 0.750 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1cc2ccccc2n1C 195554036 TXIYYDPYCHQORM-RISCZKNCSA-N 273.336 0.895 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](N)c1cccc(C)c1 96525275 CJUHIMJDKXFBQB-NEPJUHHUSA-N 257.355 0.790 0 40 CCAB COCC(=O)N1CC[C@@]2(CCN(c3cnn(C)c3)C2=O)C1 96159583 YPEWJCHDKRAODI-CQSZACIVSA-N 292.339 0.022 0 40 CCAB CS(=O)(=O)N1CCC2(CC1)C(=O)N[C@@H]2c1ccccc1 96080431 XOHBSITTWFAEGY-GFCCVEGCSA-N 294.376 0.899 0 40 CCAB Cn1cc(C(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)cn1 257314639 UXVJZPYHPJXCBF-JHJVBQTASA-N 278.356 0.138 0 40 CCAB Cc1ccccc1S(=O)(=O)N1C[C@@H](O)[C@H](N(C)C)C1 257310827 UGUJOEQKINJKLM-VXGBXAGGSA-N 284.381 0.290 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccc(C)cc2)C1 257234494 GTUCFQHLBDQING-AWEZNQCLSA-N 289.379 0.745 0 40 CCAB COCC(=O)NCCNc1cc(-n2cccc2)nc(C)n1 85557426 VKKFCLILGVFFSN-UHFFFAOYSA-N 289.339 0.750 0 40 CCAB COCCNC(=O)[C@@H]1CN(C(=O)C(C)C)Cc2ccnn21 575406294 ZDGFRHSGLLYZII-LBPRGKRZSA-N 294.355 0.185 0 40 CCAB CCCN(CCO)C[C@H](O)COc1ccc2c(c1)OCO2 63499749 QYGPWGWSOKVYAC-LBPRGKRZSA-N 297.351 0.859 0 40 CCAB CO[C@H]1CCN(C(=O)/C=C/CN(C)C)CC[C@@H]1CC(N)=O 585289736 MPOMDVHLEQBGOM-DRHCNIFCSA-N 297.399 0.233 0 40 CCAB O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)C1CCC(F)(F)CC1 585283514 BIACTIFNSRNLIG-MXWKQRLJSA-N 293.310 0.296 0 40 CCAB CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N(C)C1 67616286 VIWIGHMFKINHGK-NEPJUHHUSA-N 295.383 0.324 0 40 CCAB Cc1cc(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)on1 40489264 PVKXMSMLWULQPR-QWRGUYRKSA-N 267.329 0.822 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CCOCC(F)(F)F 88375228 OWFLLNHNRZZROL-SSDOTTSWSA-N 285.218 0.267 0 40 CCAB CNC(=O)[C@H](NC(=O)c1ccc(=O)n(C)c1)c1ccccc1 95953258 XPWQALGFPOBCNX-CQSZACIVSA-N 299.330 0.602 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(CNC[C@H]2C(=O)O)C1 585672959 STXHDAIDPDJKGQ-ZANVPECISA-N 270.329 0.918 0 40 CCAB COC[C@@H](C)N1CCN(C(=O)[C@@H](N)C(C)C)CC1 167650011 ZBCWFYODARPEGM-NEPJUHHUSA-N 257.378 0.149 0 40 CCAB O=C(NCCCn1ccnc1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 36155299 TZCJKWYHHDLAQP-KXNHARMFSA-N 291.307 0.044 0 40 CCAB NS(=O)(=O)c1ccc(OCCSCC(=O)O)cc1 36379560 NRMJRNQEIUGANJ-UHFFFAOYSA-N 291.350 0.531 0 40 CCAB in-vitro COC[C@H]1CN(C(=O)[C@H]2[C@H]3COC[C@H]32)Cc2cn(C)nc21 1565549426 WZSLYOPXPNNAAY-FVCCEPFGSA-N 291.351 0.385 0 40 CCAB CC(C)NC(=O)[C@H]1C[C@H]2CN(C(=O)c3cc[nH]c3)C[C@H]1O2 1565548872 LGRDEMICBBEFGT-RWMBFGLXSA-N 291.351 0.769 0 40 CCAB CC(=O)N1CCn2c(C(=O)N3CCCC3)cnc2C1 2055746354 SBGIRHVKBCFIJY-UHFFFAOYSA-N 262.313 0.481 0 40 CCAB C[C@@H](CO)NC(=O)Cn1cc(Br)ccc1=O 35233787 JVUQZBRLPBHVJR-ZETCQYMHSA-N 289.129 0.108 0 40 CCAB C[C@H](O)CNC(=O)NCc1ccc2c(c1)OCO2 30986699 UAQRCBWCCNRPRV-QMMMGPOBSA-N 252.270 0.595 0 40 CCAB COC(=O)/C=C1\N[C@@H](Cc2ccccc2)COC1=O 100326494 WUIPHQPYGMFCRH-LCFDYFRESA-N 261.277 0.801 0 40 CCAB COC(=O)c1ccc(OCCN2CCNCC2)cc1 20247126 DZXDFIBZIWZHHJ-UHFFFAOYSA-N 264.325 0.757 0 40 CCAB CCCn1nnnc1CN1CCCN(C(C)=O)CC1 40475968 CCMHOZJOACBYEI-UHFFFAOYSA-N 266.349 0.137 0 40 CCAB Cc1cccc(NC2=NC(=O)C(CO)(CO)S2)c1 375795 VSQAGMMFXYTRTR-UHFFFAOYSA-N 266.322 0.760 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)NC[C@@H]1CCOC1 41378126 WZHQOOAHGKQRDI-JTQLQIEISA-N 287.319 0.618 0 40 CCAB O=C(NCCn1ccnc1)[C@H]1CC(=O)N(C2CC2)C1 41979552 MBLYMSGCAMKRNH-JTQLQIEISA-N 262.313 0.010 0 40 CCAB CC(C)N1CCC(NC(=O)c2nccnc2N)CC1 22989599 GJJCDLAKXHCBPT-UHFFFAOYSA-N 263.345 0.661 0 40 CCAB COC(=O)c1ncc(O)c(C(=O)OC)c1C(=O)OC 1406335 GXCXATKZEHXACB-UHFFFAOYSA-N 269.209 0.147 0 40 CCAB O=C1N[C@@H](Cc2ccccc2)C(=O)N1CN1CCOCC1 23623794 YMWKGXUMSXNAQX-ZDUSSCGKSA-N 289.335 0.439 0 40 CCAB Cc1nnc2n1C[C@@H](NC(=O)COCC(F)(F)F)CC2 97198486 PQWCVLAESKBJCH-QMMMGPOBSA-N 292.261 0.596 0 40 CCAB NC(=O)c1sc2sc(C(N)=O)c(N)c2c1N 4525083 AQROOZXEGQAWFR-UHFFFAOYSA-N 256.312 0.325 0 40 CCAB COCC(=O)NC[C@H]1CC(=O)N(c2ccccc2)C1 8924457 HESSETMAOGLQEP-LLVKDONJSA-N 262.309 0.802 0 40 CCAB C[C@H](OC[C@@H]1CCCO1)C(=O)N1C[C@@H](C)[C@@H](N(C)C)C1 107057235 JFLMOEKXVGZYCZ-RFGFWPKPSA-N 284.400 0.979 0 40 CCAB C[C@H](NC(=O)C1=NN(C)C(=O)CC1)c1ccncc1 27406967 OAIYFFCRISZRQA-VIFPVBQESA-N 260.297 0.867 0 40 CCAB NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 58791039 ZDPCKHKZXOTJLE-UHFFFAOYSA-N 262.674 0.318 0 40 CCAB COC(=O)COC(=O)COc1ccc(NC(C)=O)cc1 114672091 OGCNPCWGMRJTGV-UHFFFAOYSA-N 281.264 0.740 0 40 CCAB CCCCC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29199130 IMGGSJDXHZLGIB-SNVBAGLBSA-N 262.375 0.717 0 40 CCAB C[C@H]1CCCC[C@@H]1OCCNC(=O)Cn1cnnn1 47006654 HLJHKWPFBBTKBY-QWRGUYRKSA-N 267.333 0.385 0 40 CCAB Cc1[nH]ncc1CCCNC(=O)N[C@@H](C)c1nncn1C 65434120 AMVMUQVVXYLWDT-JTQLQIEISA-N 291.359 0.840 0 40 CCAB CC(C)(CN)NS(=O)(=O)c1cccc(F)c1F 95432017 AWUJQNARRVDGNI-UHFFFAOYSA-N 264.297 0.980 0 40 CCAB CCOC(=O)c1cc(CS(N)(=O)=O)ccc1OC 72232682 PLXGDRZXVCBTMQ-UHFFFAOYSA-N 273.310 0.660 0 40 CCAB Cc1ccc([C@H]2C=C(C(=O)O)Nc3nnnn32)cc1 4942701 FXKVYMDYNZFJPC-SNVBAGLBSA-N 257.253 0.965 0 40 CCAB CCOC(=O)C1=C(COC(C)=O)NC(=O)N[C@@H]1C 15496880 WDVRAXIJEHNALV-ZCFIWIBFSA-N 256.258 0.068 0 40 CCAB O=c1n(CN2CCCSCC2)nc2ccccn12 71817130 AFKZVJDWMFXFBI-UHFFFAOYSA-N 264.354 0.892 0 40 CCAB C[C@@H](c1ccco1)N(C)CC(=O)N1CCC(C(N)=O)CC1 69067762 GTINSSLTJHHVLR-NSHDSACASA-N 293.367 0.996 0 40 CCAB CC(C)c1nc(CNCC2CCN(CCO)CC2)no1 69664912 XUYJHROJHITLDQ-UHFFFAOYSA-N 282.388 0.987 0 40 CCAB O=C(COCC(F)(F)F)N[C@H]1CCc2nccn2C1 97197446 IZNNUEVDPTXSPU-QMMMGPOBSA-N 277.246 0.893 0 40 CCAB CC[C@](C)(NC(=O)c1cnc(C)cn1)C(=O)OC 95957798 XFWBNVWIZQWZIJ-LBPRGKRZSA-N 251.286 0.857 0 40 CCAB CC(C)CN(C[C@H](O)c1ccccc1)S(N)(=O)=O 95963902 ITQHNCFBFKRMTL-LBPRGKRZSA-N 272.370 0.882 0 40 CCAB Cc1nc([C@@H]2CCCN2CCCN2C(=O)CNC2=O)no1 75573120 WELASBTXELOPJT-JTQLQIEISA-N 293.327 0.457 0 40 CCAB Cc1cccc(C(=O)N2CCN(C[C@@H](C)O)CC2)n1 75602882 HHSHNBRWNZXHMT-GFCCVEGCSA-N 263.341 0.529 0 40 CCAB CO[C@@H](CNC(=O)c1n[nH]c(=O)[nH]1)c1ccc(Cl)cc1 76088738 MUUMDOPXRXRKIU-VIFPVBQESA-N 296.714 0.869 0 40 CCAB COCCNC(=O)C(=O)N[C@@H](C)c1ccc(F)cc1 22540470 LHLQBQUNSHBKIB-VIFPVBQESA-N 268.288 0.766 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)NC(=O)N2 35598492 VMBDWXLGYUTBKZ-SECBINFHSA-N 290.254 0.437 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H](N(C(=O)CN)C2CC2)C1 79391135 SGZRWJQXCPSGFT-LLVKDONJSA-N 283.372 0.946 0 40 CCAB CCC[C@]1(C)C(=O)NCCN1Cc1noc(C)n1 187327543 FQBLFPRMTCUSRA-GFCCVEGCSA-N 252.318 0.869 0 40 CCAB CN(C)c1ccc([C@@H]2CN(CCO)CCO2)nc1 72381350 NSLJXGRFTBQDQM-ZDUSSCGKSA-N 251.330 0.513 0 40 CCAB COc1nn(C)cc1C(=O)NC[C@H](O)c1ccc(C)o1 49522000 AWODVAJGDDAHBS-JTQLQIEISA-N 279.296 0.794 0 40 CCAB O=C(NN1CCOCC1)[C@H]1Cc2cccc(F)c2O1 96435967 SKBVTXKQHAVZES-LLVKDONJSA-N 266.272 0.493 0 40 CCAB COc1cc(N2CCC3(CC2)COCCN3C)ncn1 96226203 WTXVEVWSKIVUIT-UHFFFAOYSA-N 278.356 0.786 0 40 CCAB CC1CCN(CC(=O)N2CC[C@@](O)(CN(C)C)C2)CC1 257316703 VGQLWJLFKQCOLP-OAHLLOKOSA-N 283.416 0.243 0 40 CCAB Cc1nc(O)cc([C@H]2CN(Cc3nccn3C)CCO2)n1 257219314 DGJQROMQBAAXHQ-GFCCVEGCSA-N 289.339 0.798 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN2)cc1C(N)=O 53254707 GWWJMMDUTVSAGF-SNVBAGLBSA-N 297.380 0.124 0 40 CCAB CN(Cc1nnc[nH]1)C(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 284260062 VERIQCGGOAFCSU-SECBINFHSA-N 294.359 0.346 0 40 CCAB CSCC[C@@](C)(O)CNC(=O)C(=O)NC1CCCC1 75157601 BUDDXQSYMARWEH-CYBMUJFWSA-N 288.413 0.666 0 40 CCAB O=C(NCCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1 40853473 RDCAANLRCLXKSN-NEPJUHHUSA-N 268.744 0.722 0 40 CCAB C[C@@H]1CN(C(=O)Cn2nc3ccccn3c2=O)C[C@@H](C)O1 40493818 LPQHDLFNURNSHO-GHMZBOCLSA-N 290.323 0.132 0 40 CCAB Cn1cc(C(=O)NC[C@H](O)COc2ccccc2)cn1 58365667 KMTLGLHCOIDBGC-LBPRGKRZSA-N 275.308 0.590 0 40 CCAB O=C(CCc1ccccc1)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85469085 RMQKWXWPNJWPNF-HZSPNIEDSA-N 263.337 0.867 0 40 CCAB CN(CCO)C[C@H]1COCCN1C(=O)C1CCCCC1 85469761 LGQSHENRCLMMHT-AWEZNQCLSA-N 284.400 0.718 0 40 CCAB CCN1CCO[C@H](CC(=O)NCc2ccccc2)C1=O 14671905 AZZUBFBWSDIROU-CYBMUJFWSA-N 276.336 0.940 0 40 CCAB Cn1cc(CN2CCC[C@]2(C)C(=O)N2CCOCC2)cn1 19746761 IGZHZGKAKRNBLG-OAHLLOKOSA-N 292.383 0.633 0 40 CCAB O=C(CCc1ccccc1)N[C@H]1CCS(=O)(=O)C1 4504832 AXSKNKBACKJSLZ-LBPRGKRZSA-N 267.350 0.923 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1F 11804145 SEVGJWBMUZWLFE-LURJTMIESA-N 277.273 0.586 0 40 CCAB O=C(c1ccnc(OC2CCOCC2)c1)N1CC[C@@H](O)C1 245131233 VKCCVESLTKGCRV-GFCCVEGCSA-N 292.335 0.846 0 40 CCAB Cc1cc(N2C[C@@H]3C(=O)NC(=O)[C@H]3C2)nc(C2CC2)n1 1888890057 CQXABZYTPGQGNX-UWVGGRQHSA-N 272.308 0.371 0 40 CCAB Cc1cc(NC2CN(c3cnccn3)C2)n2ncnc2n1 1889139096 GQQAALFFTNOKIW-UHFFFAOYSA-N 282.311 0.523 0 40 CCAB CC(=O)NCCCNS(=O)(=O)c1ccccc1 9095062 HKYJXXSVKOLDQN-UHFFFAOYSA-N 256.327 0.491 0 40 CCAB O=c1[nH]c(=S)c2c(n1CCN1CCOCC1)CCC2 8737562 HFXPMBLCCWIDFD-UHFFFAOYSA-N 281.381 0.727 0 40 CCAB O=C(N[C@@H]1CN[C@@H](CO)C1)OCc1ccccc1 39952210 NILUSIZGSVKKLJ-NWDGAFQWSA-N 250.298 0.636 0 40 CCAB in-vitro Cc1noc(C)c1CN1CCC(NS(C)(=O)=O)CC1 40477949 RDRXVMRMXOUMQG-UHFFFAOYSA-N 287.385 0.805 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)OCC(C)C 501948 WFFKGASQVMUOEN-SNAWJCMRSA-N 252.270 0.584 0 40 CCAB O=C(NCc1ccco1)C(=O)NC[C@@H]1CCCO1 3079913 ATKRGXGRPJQLFV-JTQLQIEISA-N 252.270 0.191 0 40 CCAB COc1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 1235571 UZGUFHKCGRARPK-MNOVXSKESA-N 257.311 0.265 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1O[C@H]3CC[C@H]1[C@H]32 100349977 IEWWQULPTGLREI-NNYUYHANSA-N 271.276 0.663 0 40 CCAB CC(=O)N1CCCN([C@@H](C(N)=O)c2ccc(F)cc2)CC1 95947227 ZCSMGNCLZVMSEG-CQSZACIVSA-N 293.342 0.906 0 40 CCAB Cc1ccccc1C[C@H](C)NC(=O)[C@@H]1C[C@H](O)CN1 37767125 MDDQXSPSXYZJQL-UBHSHLNASA-N 262.353 0.765 0 40 CCAB Cc1cnc(C(=O)N2CCN(c3cnccn3)CC2)cn1 25342848 DQAYGXJPIIVQDX-UHFFFAOYSA-N 284.323 0.537 0 40 CCAB COc1ncccc1NC(=O)NC[C@H]1CCS(=O)(=O)C1 48275150 DMPYBORPMIRKSJ-SECBINFHSA-N 299.352 0.646 0 40 CCAB CNC(=O)C1CCN(C(=O)NCc2ccco2)CC1 44892046 HOOGJZKADUVDID-UHFFFAOYSA-N 265.313 0.947 0 40 CCAB Cc1cc(CN(C)C(=O)CN2CCCC2=O)no1 44911500 GDPCUPMWJPAMGX-UHFFFAOYSA-N 251.286 0.564 0 40 CCAB CC(C)(C)OC(=O)N1CCN(CCn2cncn2)CC1 58332494 RJIXRIIUWQBYGD-UHFFFAOYSA-N 281.360 0.831 0 40 CCAB CCONC(=O)[C@H]1CCCN(c2ncccn2)C1 45141049 DWNWUOLGKSUJQM-JTQLQIEISA-N 250.302 0.761 0 40 CCAB C/C=c1\[nH]c(=O)/c(=C/c2ccc(Cl)cc2)[nH]c1=O 104203181 KBGSYULESPNNHJ-DQJREAPLSA-N 262.696 0.346 0 40 CCAB CNC(=O)[C@H](CCSC)NC(=O)c1ccco1 48301374 YNVGLEICQHZNMA-QMMMGPOBSA-N 256.327 0.877 0 40 CCAB COC(=O)[C@@H](C)CN(C)S(=O)(=O)c1c(C)noc1C 45815746 VHTRISGDUHIUHS-ZETCQYMHSA-N 290.341 0.721 0 40 CCAB Cn1ncc(NC(=O)c2ccccc2F)c1C(N)=O 2794669 XKTBLAMDAGCGAP-UHFFFAOYSA-N 262.244 0.910 0 40 CCAB CCOc1cc(C(=O)CCC(=O)OCC(N)=O)ccc1O 3434270 RKNWBYVTSSUQGJ-UHFFFAOYSA-N 295.291 0.782 0 40 CCAB O=C(NCC(F)(F)F)c1cn(C2CCNCC2)nn1 71215325 RJQYBNQMFMJYTI-UHFFFAOYSA-N 277.250 0.495 0 40 CCAB C[C@@H](CO)NC(=O)CCC(=O)N1CCOc2ccccc21 95429798 JSDXSMYGDMBZRM-NSHDSACASA-N 292.335 0.689 0 40 CCAB C[C@]1(c2ccccc2F)NC(=O)N(CCC(N)=O)C1=O 49443825 ACRMNVPNPNUUAN-CYBMUJFWSA-N 279.271 0.468 0 40 CCAB COC(=O)[C@@H](O)CNC(=O)Nc1cccnc1Cl 95450179 YCESCFSBEDQPGE-ZETCQYMHSA-N 273.676 0.390 0 40 CCAB Cc1n[nH]c([C@@H]2CCCN(C(=O)c3ccnn3C)C2)n1 65287072 GJABCFLZIHTDBO-SNVBAGLBSA-N 274.328 0.866 0 40 CCAB CC(=O)OC[C@@H]1OC=C[C@@H](OC(C)=O)[C@H]1OC(C)=O 4758420 LLPWGHLVUPBSLP-GRYCIOLGSA-N 272.253 0.325 0 40 CCAB biogenic,in-vitro CCS(=O)(=O)N1CCC(NC(=O)C(C)(C)C)CC1 4888718 LXJJUDSBSPNRQS-UHFFFAOYSA-N 276.402 0.963 0 40 CCAB COC(=O)CCNC(=O)Cc1n[nH]c(=O)c2ccccc12 15496453 JNKWFZNNARLZNA-UHFFFAOYSA-N 289.291 0.145 0 40 CCAB C[C@@H](Cn1cccn1)C(=O)N1CCN(C[C@@H](C)O)CC1 71871266 NZUPHHSIVPRXKZ-QWHCGFSZSA-N 280.372 0.044 0 40 CCAB CCc1ncc2c(n1)CN(C[C@@H](O)Cn1cccn1)CC2 71880350 UQRRZIOGBVSKQK-CYBMUJFWSA-N 287.367 0.655 0 40 CCAB COC(=O)C[C@H](NS(C)(=O)=O)c1ccc(OC)cc1 70826035 FNAJBCCFDDGSMA-NSHDSACASA-N 287.337 0.849 0 40 CCAB C[C@H]1Cc2cccc3c(O)c(C(=O)c4nn[nH]n4)c(=O)n1c23 8830524 BJSPTAWUYPPUFC-LURJTMIESA-N 297.274 0.568 0 40 CCAB O=S(=O)(Nc1nc2ncccn2n1)c1cccs1 72283242 RVAIOUNVLXLXKK-UHFFFAOYSA-N 281.322 0.987 0 40 CCAB C[C@@H](OCCCNC(=O)[C@H]1CNC(=O)N1)c1ccccc1 89905754 UQQHDJMRHMIYTO-DGCLKSJQSA-N 291.351 0.952 0 40 CCAB COC(=O)c1c(S(=O)(=O)N2CCCCC2)cnn1C 67245798 VIQAGONYOBSUJC-UHFFFAOYSA-N 287.341 0.381 0 40 CCAB CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]21 306137847 RIDZGKNFZBHFDE-JHJVBQTASA-N 267.373 0.711 0 40 CCAB c1c(N2CCOCC2)cc2nonc2c1N1CCOCC1 35323620 BHGPVFUFEXKRDK-UHFFFAOYSA-N 290.323 0.896 0 40 CCAB CCCS(=O)(=O)NC[C@H](C)N1CCN(CC)CC1 189120297 HIIHNYDSMRPJCP-LBPRGKRZSA-N 277.434 0.342 0 40 CCAB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 218249294 KHRKXHRBEPVVQH-QJPTWQEYSA-N 254.355 0.162 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](CN)[C@@H]1c1ccc2c(c1)OCO2 218146565 HKUZYBVIQJLGQI-JIMOISOXSA-N 283.349 0.891 0 40 CCAB CCC[C@@H](C(=O)O)N(C(=O)CC)[C@@H]1CCS(=O)(=O)C1 217351607 OMRSJZCPVGYULS-ZJUUUORDSA-N 291.369 0.665 0 40 CCAB O=C(O)c1cc(=O)n(-c2ccccc2Cl)c(=O)[nH]1 222649161 IPBPCVLLGFAYPR-UHFFFAOYSA-N 266.640 0.877 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(F)cc1 96521989 IKRBMZISYRRDRZ-MNOVXSKESA-N 262.302 0.655 0 40 CCAB CS(=O)(=O)C[C@@]1(c2ccccc2)OC[C@H](CO)O1 96531618 VVMPTHSLSIJDQL-NWDGAFQWSA-N 272.322 0.292 0 40 CCAB CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncn1 96041986 YLFKOGYLUKDFIA-RWMBFGLXSA-N 277.324 0.885 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccnc1 96184496 ZHNHONYXFFSTBH-NEPJUHHUSA-N 295.364 0.330 0 40 CCAB CC(C)C(=O)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1 96246481 KJPBJUFGNXRFGU-MJBXVCDLSA-N 282.384 0.733 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccsc3)C[C@@H]2N1C 96182477 KXYVDCAMLOHQMF-UPJWGTAASA-N 279.409 0.999 0 40 CCAB CN(C)S(=O)(=O)N1CC[C@@H](c2ccnc3nccn23)C1 257311678 UKOYPSOZKZWJJD-SNVBAGLBSA-N 295.368 0.325 0 40 CCAB CN(C)[C@H]1[C@H](NC(N)=O)C[C@@H](Oc2ccccc2)[C@@H]1O 257206928 BFNHNBSUEJDUOR-NDBYEHHHSA-N 279.340 0.166 0 40 CCAB O=C(Nc1cnc(-n2ccnc2)nc1)c1cnccn1 85555539 BHWVIEVVGGOGPS-UHFFFAOYSA-N 267.252 0.705 0 40 CCAB C[C@H](Sc1nc2ccsc2c(=O)n1C)C(N)=O 26104353 HYEDNDVMQJKPME-YFKPBYRVSA-N 269.351 0.961 0 40 CCAB Cn1nc(C(=O)N[C@H]2CCN(c3ccccn3)C2)ccc1=O 152866427 BVAYZFHKARONPG-NSHDSACASA-N 299.334 0.184 0 40 CCAB CO[C@H]1CN(Cc2cnccn2)C[C@H]1CC(=O)N(C)C 585276818 QVZBOQNLLSVUBV-YPMHNXCESA-N 278.356 0.402 0 40 CCAB COC(=O)C1(CNC(=O)c2cc3ncccn3n2)CC1 585140167 LHOCNHXOHAJJJO-UHFFFAOYSA-N 274.280 0.412 0 40 CCAB COc1cc(CNS(=O)(=O)c2c(C)noc2C)on1 585094127 FELWCXHEOOCVFZ-UHFFFAOYSA-N 287.297 0.767 0 40 CCAB Cc1cc(-c2nccn2C)nc([C@H]2CCN(CCO)C2)n1 585178882 XSPFXDJKWOIWIL-LBPRGKRZSA-N 287.367 0.967 0 40 CCAB CN(CC(N)=O)C(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 68084164 KHKVQRJZMYOHJV-SNVBAGLBSA-N 283.372 0.215 0 40 CCAB Cc1ccc(S(=O)(=O)NCCS(C)(=O)=O)cc1C 40542979 JIMXBKMDJXULNV-UHFFFAOYSA-N 291.394 0.626 0 40 CCAB CS[C@@H](C)C(=O)NCCNC(=O)c1ccco1 40523644 UKYZXAZPJGVLTD-QMMMGPOBSA-N 256.327 0.877 0 40 CCAB COc1ccc(C(=O)N2CCN(C(C)=O)CC2)c(O)c1 19839600 IIBZLLKCUGFFQQ-UHFFFAOYSA-N 278.308 0.705 0 40 CCAB Cc1c(CN(C)S(=O)(=O)c2cnn(C)c2C)cnn1C 14250039 MLLLLRXVTXIGBP-UHFFFAOYSA-N 297.384 0.591 0 40 CCAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCC)c1 16681736 WFQVPHHCRXXOOT-UHFFFAOYSA-N 286.353 0.743 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1Nc1ccccc1 17316078 CJZDDUFLNSBBTF-USZNOCQGSA-N 256.261 0.952 0 40 CCAB NC1=N[C@@]2(N=C(N3CCCCC3)N1)C(=O)Nc1ccccc12 19330888 OWEZPHZWKBVRCY-HNNXBMFYSA-N 298.350 0.551 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)COc1ccccc1 19391675 QJDOKHSEVVYVPW-KOLCDFICSA-N 265.265 0.112 0 40 CCAB CO[C@H](CNC(=O)c1cn(C)nn1)c1ccco1 206862330 DDEYRDZGYJIEDG-SNVBAGLBSA-N 250.258 0.526 0 40 CCAB COCC(=O)N1CC(c2csc(NC(C)=O)n2)C1 205677373 MNCSDXYHWJBKPO-UHFFFAOYSA-N 269.326 0.674 0 40 CCAB COc1ccccc1CN[C@H]1CCS(=O)(=O)C1 19271110 RUUPYHIVNJRQMT-NSHDSACASA-N 255.339 0.972 0 40 CCAB Cc1ccc(NC(=O)C[C@H](C(=O)O)N2CCNCC2)cc1 22592310 KQGVVQATVNYIMC-CYBMUJFWSA-N 291.351 0.682 0 40 CCAB O=C(CN1CCOCC1)NC(=O)NC1CCCCC1 21822463 QMBABRBDMGLXIQ-UHFFFAOYSA-N 269.345 0.477 0 40 CCAB COCCn1cc(C(=O)NC2CC2)c2n[nH]c(=O)c-2c1 42380712 KZGUKYZKSGBDBA-UHFFFAOYSA-N 276.296 0.215 0 40 CCAB O=C1C[C@@H](c2ccccc2)C(=O)N1CN1CCOCC1 30545150 ZKAPJPARQOIVBG-ZDUSSCGKSA-N 274.320 0.819 0 40 CCAB COc1ccc(CCNC(=O)[C@@H]2C[C@H](O)CN2)cc1OC 20433912 MPWAULFJVFYTEV-RYUDHWBXSA-N 294.351 0.085 0 40 CCAB CN1C[C@H](C(=O)NCc2cnn(-c3ccccc3)c2)CC1=O 40510417 LKBJRPPSWRSIIG-CYBMUJFWSA-N 298.346 0.967 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)OC(=O)C2=NNC(=O)CC2)no1 32774403 VIOVFNVLFOQFSA-SSDOTTSWSA-N 294.267 0.119 0 40 CCAB NC(=O)C1CCN(Cc2nnnn2C2CCCCC2)CC1 413517 XHWZALBPCGMABY-UHFFFAOYSA-N 292.387 0.876 0 40 CCAB COc1ccccc1CNC12CN3CN(CN(C3)C1)C2 19324860 NLIJKSACMQZJBU-UHFFFAOYSA-N 274.368 0.343 0 40 CCAB Cn1nnnc1SCC(=O)NCc1cccs1 795862 CSBOHJDLSLTANF-UHFFFAOYSA-N 269.355 0.680 0 40 CCAB CCOC(=O)c1ccc(N(CCO)CCO)cc1 1600652 XFPHFLGZXKHBMU-UHFFFAOYSA-N 253.298 0.654 0 40 CCAB CCOCC(=O)N[C@H]1Cc2cc(OC)c(OC)cc2[C@@H]1O 1607470 LRMZJOUPYPTLOT-NHYWBVRUSA-N 295.335 0.815 0 40 CCAB COC(=O)C1(C(=O)OC)Cc2ccc(C)cc2C(=O)O1 3847786 IGAFYSCVQKXTIR-UHFFFAOYSA-N 278.260 0.793 0 40 CCAB Cn1c(NC2=NCCCCC2)cc(=O)n(C)c1=O 8754399 GHGSRYSWVUWINP-UHFFFAOYSA-N 250.302 0.468 0 40 CCAB Clc1nc2c(nc1Cl)=C[C@@H]1OCCO[C@H]1C=2 3287164 JEDYDAWFTHDFHC-YUMQZZPRSA-N 259.092 0.142 0 40 CCAB Cc1occc1C(=O)N1CCN(CCC(=O)O)CC1 35687011 BZWWWBHIPIUZMU-UHFFFAOYSA-N 266.297 0.821 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)C3CC=CC3)C[C@@H]21 108534201 GYWFSGWLSZMRIJ-STQMWFEESA-N 250.342 0.884 0 40 CCAB O=C([C@@H]1C[C@H](O)CN1)N1CCO[C@H](c2ccc(F)cc2)C1 37818768 IFOLYWLOEJABIY-IHRRRGAJSA-N 294.326 0.448 0 40 CCAB CCn1nc(C)c2c1cnn2CCNC(=O)[C@H]1CCCO1 57279087 XRQKTJNKXZQNLD-GFCCVEGCSA-N 291.355 0.856 0 40 CCAB CN(CC(=O)N(C)C)C[C@H](O)c1ccc(F)cc1 58283237 MZAJXFDYMUQBSD-LBPRGKRZSA-N 254.305 0.879 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N(C)[C@@H](C)COC)o1 44973325 IGULZEXPBNDHSI-QMMMGPOBSA-N 290.341 0.295 0 40 CCAB O=C(O)CC1(CC(=O)NCCN2CCOCC2)CCCC1 3313755 MCBKHGVNFBJCRI-UHFFFAOYSA-N 298.383 0.860 0 40 CCAB O=C(O)C[C@H](NC(=O)[C@@H]1COCCO1)c1ccccc1 36969630 LEWYUPPJTYXLDB-RYUDHWBXSA-N 279.292 0.734 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)NC1CCC(O)CC1 89598078 BAFDYVWXHVFQJN-KPPDAEKUSA-N 290.385 0.024 0 40 CCAB Cc1cn(CC(=O)N(C)Cc2ccccc2)c(=O)[nH]c1=O 12917085 WDWLCDIWRZZRRO-UHFFFAOYSA-N 287.319 0.504 0 40 CCAB C[C@@H](SCCN1C(=O)c2ccccc2C1=O)C(N)=O 48674946 NFYLNPTZFHNDDB-MRVPVSSYSA-N 278.333 0.890 0 40 CCAB COc1ccc(C(=O)N2CCNC(=O)C2)c(OC)c1 13009220 GDABPGYQIMTBCS-UHFFFAOYSA-N 264.281 0.276 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(Cc3ccccc3)[C@@H]2C1 4227007 BYAGIGIRJJKMRN-GHMZBOCLSA-N 282.390 0.542 0 40 CCAB Cn1cc(CCC(=O)N[C@H]2CCc3nccn3C2)cn1 65463212 YHOHXCVVTYTYBJ-LBPRGKRZSA-N 273.340 0.680 0 40 CCAB O=C(Nc1ccc[nH]c1=O)c1sccc1-n1cnnn1 65586291 CEWWDXJDUUGCMV-UHFFFAOYSA-N 288.292 0.664 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(CN)CO 218440263 MFPVUQGGZJWBJX-SDDRHHMPSA-N 273.329 0.274 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)Cc1ccccc1OC 7644899 XREPDPWMLKSHNO-SNVBAGLBSA-N 264.325 0.879 0 40 CCAB C[C@@H](OCC1CC1)C(=O)N1CCN(CC(C)(C)O)CC1 69771867 IMQSZUIZRMJIDX-GFCCVEGCSA-N 284.400 0.717 0 40 CCAB CC(C)c1nc2n(n1)C[C@@H](NCCS(C)(=O)=O)CC2 71876949 VUDVXXDAGXBFRE-JTQLQIEISA-N 286.401 0.351 0 40 CCAB CN(Cc1ncnn1C)c1ncnc(-n2cccn2)c1N 89741166 UIOKNHVBCOWSMO-UHFFFAOYSA-N 285.315 0.009 0 40 CCAB NC(=O)Cc1csc(NC(=O)c2ccnc(F)c2)n1 72278457 MMDUHHDRYFMDDM-UHFFFAOYSA-N 280.284 0.957 0 40 CCAB CC(C)n1cc(S(=O)(=O)N2CC[C@@H](N)C2)cn1 95972580 COSZMBPUTSGQIQ-SECBINFHSA-N 258.347 0.186 0 40 CCAB O=C(NCC(F)(F)F)c1ccc(-n2cccn2)nn1 70641241 QIHMDJSCGJSPAF-UHFFFAOYSA-N 271.202 0.954 0 40 CCAB CCS(=O)(=O)[C@H]1CC[C@@](COC)(C(=O)O)C1 217951458 ZMBDYJSLKUXOML-WCBMZHEXSA-N 250.316 0.691 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CCCC[C@H]1NCC(=O)O 79418426 LDYPIASWPBFTSL-NEPJUHHUSA-N 254.330 0.983 0 40 CCAB COC[C@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218543661 OTUJAIPKISDJAE-WOPDTQHZSA-N 273.329 0.680 0 40 CCAB COCCCNS(=O)(=O)c1cnn(-c2ccccn2)c1 72238991 KXAVZKPEYULHOM-UHFFFAOYSA-N 296.352 0.582 0 40 CCAB Cc1ccc(N2CCO[C@@](C)(C(=O)N(C)C)C2)nn1 72381130 OLPSTCYCRGKMOW-CYBMUJFWSA-N 264.329 0.469 0 40 CCAB Cc1cc(=O)cc(C2CN(C(=O)c3cnn(C)c3)C2)[nH]1 72386033 HQOZJCUPTZXCBQ-UHFFFAOYSA-N 272.308 0.656 0 40 CCAB Cc1nc(N)n(CC(=O)NCc2ccco2)c(=O)c1C 72398136 PFSCMZJQLIOWBW-UHFFFAOYSA-N 276.296 0.352 0 40 CCAB CCN1CCN(Cc2ncc(C(=O)O)cn2)CC1 217344530 INCPTTABQTXZEI-UHFFFAOYSA-N 250.302 0.312 0 40 CCAB CC(=O)N1CCC[C@H](Cc2cc(C(=O)O)ncn2)C1 72344048 SEKXSEUHYQRQQE-SNVBAGLBSA-N 263.297 0.976 0 40 CCAB Cc1c(C(=O)O)n[nH]c1OCC(=O)N1CCCC1 72209332 XCKVLCMJFCFQJC-UHFFFAOYSA-N 253.258 0.418 0 40 CCAB CCC(=O)N[C@@H]1CCCN(Cc2noc(C)n2)C1 69701689 UYXDSVAFNJOAFT-SNVBAGLBSA-N 252.318 0.869 0 40 CCAB Cc1cnn(C[C@@H](C)NCC(=O)N2C[C@H](C)O[C@H](C)C2)c1 69738506 WXTTZGWOKGJENF-MCIONIFRSA-N 294.399 0.805 0 40 CCAB CCN(C)S(=O)(=O)N[C@@H](C)c1nnc2ccccn12 88768268 ZFRCMZTYOFWPDB-VIFPVBQESA-N 283.357 0.576 0 40 CCAB COC(=O)[C@H]1CC[C@@H](NC(=O)NCC(F)F)C1 192452877 QMQDBRSHJNYNRF-NKWVEPMBSA-N 250.245 0.892 0 40 CCAB COc1nccc(NC(=O)N2CCO[C@H]([C@H](C)O)C2)n1 333858991 YYHOFYYTMQIDGR-IUCAKERBSA-N 282.300 0.099 0 40 CCAB CC(C)c1nnc2n1C[C@@H](NC(=O)c1cnns1)CC2 97198172 BHILOMBRHBSQFH-QMMMGPOBSA-N 292.368 0.998 0 40 CCAB CN(C)C(=O)N1CCN(CC2CC2)C[C@]2(CNC(=O)C2)C1 96035979 FFESQYNMHVIVKS-HNNXBMFYSA-N 294.399 0.202 0 40 CCAB Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3[C@@H]2CCOC2)cn1 96184632 RGGNJOWGKBWTNM-QLFBSQMISA-N 276.384 0.858 0 40 CCAB C[C@@H](NC(=O)N1CC[C@H](c2nccn2C)C1)C(=O)N(C)C 332342919 FOLQRZWYCBHEJN-MNOVXSKESA-N 293.371 0.396 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(N)=O)[C@H]2NC(N)=O 245239173 GDRJLMMDAIYYRU-QZOVBDONSA-N 254.334 0.516 0 40 CCAB O=C(N[C@@H]1CN(CCC(F)(F)F)C[C@H]1O)c1c[nH]cn1 257209318 BPWYHBKYLNPZMV-RKDXNWHRSA-N 292.261 0.137 0 40 CCAB CC(=O)N1C[C@@H]2COCCN2C2(CN(CC(C)(C)C)C2)C1 604381941 WBEDQFPRLNAOGC-CQSZACIVSA-N 295.427 0.650 0 40 CCAB biogenic,in-vitro COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CN)CO)cc1 252516970 YMHJIJLGGOWUDY-FRRDWIJNSA-N 285.365 0.143 0 40 CCAB C[C@@](O)(CNC(=O)c1nccnc1N)C(F)(F)F 270865293 IQGFEZQCNYXGRV-MRVPVSSYSA-N 264.207 0.102 0 40 CCAB CNC(=O)[C@@]12CCC3(CCN(C(C)=O)CC3)[C@@H]1CN(C)C2 96262409 BXEZMBRBCZWGPC-XJKSGUPXSA-N 293.411 0.703 0 40 CCAB COc1nc(CNC(=O)c2c(C)noc2C)nc(OC)n1 575604202 URMIYUFSYSPMDU-UHFFFAOYSA-N 293.283 0.424 0 40 CCAB Cn1cnc2c1C[C@H](CO)N(Cc1ccc(CO)cc1)C2 585094946 VSVMBLSBTQFZIX-CQSZACIVSA-N 287.363 0.832 0 40 CCAB CN1C(=O)N[C@@](C)(Cc2ccc3c(c2)OCO3)C1=O 63533937 ICHQTRORCQCOQZ-ZDUSSCGKSA-N 262.265 0.898 0 40 CCAB O=C(Cc1ccco1)N1Cc2ccnn2CC[C@H]1CO 585096735 BONGPBRDXPODFG-LBPRGKRZSA-N 275.308 0.812 0 40 CCAB O=C(C1CC1)N1CCN(c2ncc(F)cn2)CC1 269519675 VOIZEBPIVYPKII-UHFFFAOYSA-N 250.277 0.674 0 40 CCAB Cc1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)n1 36730215 OYUDICSULHEXFZ-VIFPVBQESA-N 254.311 0.307 0 40 CCAB Cc1nnc(CN(C)C2CN(c3cnccn3)C2)n1C 1776007932 NEAWLDSAFKIJHC-UHFFFAOYSA-N 273.344 0.234 0 40 CCAB COc1ccnc(N2CCC(N3CCN(C)C3=O)CC2)n1 75128562 NJLCAUJUXKHRME-UHFFFAOYSA-N 291.355 0.821 0 40 CCAB Cn1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)n1 58391947 MFKOYYFOXJXZPA-UHFFFAOYSA-N 287.323 0.904 0 40 CCAB CC(C)(C)OC(=O)N1C2(COC2)COS1(=O)=O 606302278 AZYDASYYHOYESW-UHFFFAOYSA-N 265.287 0.268 0 40 CCAB CCOC(=O)[C@@H](C)N1C(=O)c2ccccc2S1(=O)=O 5575274 TXBFNFLCFHGZDN-MRVPVSSYSA-N 283.305 0.783 0 40 CCAB CC(C)[C@@H](NC(=O)CNC(=O)Cc1ccccc1)C(=O)O 5633413 WNRRELKBSSUWMK-CQSZACIVSA-N 292.335 0.571 0 40 CCAB CCS(=O)(=O)N1CCC(N2C[C@@H](C)O[C@H](C)C2)CC1 19921062 FLAJIZPBFMFWBO-VXGBXAGGSA-N 290.429 0.910 0 40 CCAB CCOCC(=O)N[C@H](Cc1ccccc1)C(=O)O 1707378 GYGRSNMGXWTFKE-LLVKDONJSA-N 251.282 0.835 0 40 CCAB NC(=O)CNS(=O)(=O)c1cccc2ccccc12 5905266 BYCUPYDZWJIJSK-UHFFFAOYSA-N 264.306 0.603 0 40 CCAB NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 1424515 JVDVWEYTKVDRFP-UHFFFAOYSA-N 271.202 0.844 0 40 CCAB CCOC(=O)C(=O)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1 5220713 NZJTYGYCRRZTMM-SNVBAGLBSA-N 294.282 0.610 0 40 CCAB CNC(=O)C(=O)Nc1cccc(N2CCCC2=O)c1 10220970 YRGCIDNJQRBKCY-UHFFFAOYSA-N 261.281 0.498 0 40 CCAB COC(=O)C1(NC(=O)OC(C)(C)C)CC(CO)C1 78568975 JWUKOWKUAPSHEH-UHFFFAOYSA-N 259.302 0.825 0 40 CCAB C[C@H](Nc1ccc2oc(=O)[nH]c2c1)C(=O)N1CCNC1=O 32932968 XGKMRGINENXKQO-ZETCQYMHSA-N 290.279 0.473 0 40 CCAB COC(=O)C1=[N+]([O-])O[C@H](C(=O)OC)[C@@H]1c1ccc(F)cc1 1590409 VUITYFPNLLNYLX-KOLCDFICSA-N 297.238 0.520 0 40 CCAB Cc1cc(NC(=O)NCC2CCN(CCO)CC2)no1 78806258 PCDGDJCBAURFQB-UHFFFAOYSA-N 282.344 0.809 0 40 CCAB CC(C)(C)c1cnc(C(=O)NCc2cc(C(N)=O)no2)o1 79100285 MEWVKKOIXFYUKV-UHFFFAOYSA-N 292.295 0.989 0 40 CCAB O=S1(=O)CCC[C@@H](Nc2nccn3cnnc23)C1 79470461 ACWUQVJGCIWTKO-MRVPVSSYSA-N 267.314 0.113 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)s1 32551225 PPJSAWSCZWMMFL-UHFFFAOYSA-N 276.383 0.765 0 40 CCAB C[C@@H](C(=O)N1CCCCC1)[C@@H]1SC(=O)NC1=O 4537886 BVEYGSDESRYOQV-SFYZADRCSA-N 256.327 0.987 0 40 CCAB N[C@H]1C[C@@H](O)[C@@H](O)C[C@@H]1c1ccc2c(c1)OCO2 4742370 OCJDTNDZCGQLHJ-VPOLOUISSA-N 251.282 0.342 0 40 CCAB C/C(O)=C(/C(=O)NCc1ccccn1)C1=NCCN1 103593963 TWOADUWFECTNLK-LUAWRHEFSA-N 260.297 0.532 0 40 CCAB Cc1ccc(CN2C[C@@H](C(=O)NCC(=O)O)CC2=O)cc1 55254675 LWJYEBPREXCNAA-LBPRGKRZSA-N 290.319 0.544 0 40 CCAB COCCNC(=O)C(=O)NCCC1CCCCC1 8104858 NABQFWDCMBZWBH-UHFFFAOYSA-N 256.346 0.836 0 40 CCAB Cn1c(=O)c2[nH]c(CCc3ccccc3)nc2n(C)c1=O 8581170 YUCOATRZVINCPB-UHFFFAOYSA-N 284.319 0.746 0 40 CCAB O=C(O)c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 35347451 FXNAWQBBWCVEAH-JTQLQIEISA-N 283.305 0.302 0 40 CCAB O=C(CCCn1cncn1)N[C@H]1CCc2nccn2C1 72278780 VRDJHJWDWDEXHO-NSHDSACASA-N 274.328 0.386 0 40 CCAB COCCc1noc(CN2CCO[C@@H](CN(C)C)C2)n1 72267624 ZQQWSGIIEACOSL-NSHDSACASA-N 284.360 0.021 0 40 CCAB O=C(C[C@H]1NCCNC1=O)OCCc1ccccc1 35910707 NLBYZPUORCPDFM-GFCCVEGCSA-N 262.309 0.250 0 40 CCAB in-vitro Cc1cccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1 44907258 NOZWFRJBHRWQOZ-JTQLQIEISA-N 268.338 0.649 0 40 CCAB CCn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C 10386136 QPUMCCRCWJWIRW-UHFFFAOYSA-N 293.371 0.912 0 40 CCAB CSc1nc(C)c(CCC(=O)NOCCO)c(C)n1 97165133 ZXTNNFPCYYHQPF-UHFFFAOYSA-N 285.369 0.788 0 40 CCAB CN(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 58645946 UJVDVKCEAPIMLT-UHFFFAOYSA-N 263.340 0.340 0 40 CCAB CNC(=O)NC(=O)CCSc1nc(C)cc(N)n1 48325043 BJBFCRLYJQBYSG-UHFFFAOYSA-N 269.330 0.305 0 40 CCAB O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nccs1 100492278 OSUOPKTZEWMPIE-DKXJUACHSA-N 250.279 0.810 0 40 CCAB CN1CCN(C(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1 20481507 ZKEJRROGUJNZQC-CABCVRRESA-N 280.368 0.882 0 40 CCAB C[C@@H](C(=O)NCC(=O)N1CCOCC1)c1cccs1 95463802 IANAMNALWQANSA-SNVBAGLBSA-N 282.365 0.827 0 40 CCAB Cc1ccccc1CC(=O)N[C@H]1CCS(=O)(=O)C1 12949982 SYSYQFDRKXQBPG-LBPRGKRZSA-N 267.350 0.841 0 40 CCAB C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1F 12978205 YJBBWPQJDVGXBS-SECBINFHSA-N 291.282 0.553 0 40 CCAB CC[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)CCOC 72300158 NLHXEPKGFHAECD-NWDGAFQWSA-N 276.402 0.521 0 40 CCAB CC(=O)CSc1nnc(SCC(N)=O)s1 22533854 ZHGOSVZNGRJZNT-UHFFFAOYSA-N 263.369 0.797 0 40 CCAB COCCN1CCC[C@H]1CNC(=O)c1cccnc1OC 65494751 JNWGWFKQIQCMKS-LBPRGKRZSA-N 293.367 0.931 0 40 CCAB CCn1cnnc1CNC(=O)NC[C@@H]1CCCO1 65411460 IAQXTAKTGOWENJ-VIFPVBQESA-N 253.306 0.276 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccc(Cn3cccn3)cc2)N1 65434744 CNGLILUAMBIQBQ-AWEZNQCLSA-N 298.346 0.826 0 40 CCAB O=C(CN1C(=O)C2(CCCC2)N=C1O)NCc1ccco1 4548202 YYRMQGODFOLIOH-UHFFFAOYSA-N 291.307 0.965 0 40 CCAB COC[C@@H](C)NC(=O)Cn1cnc2c(C)cccc2c1=O 9497674 JSNNDIXSAMIVGA-LLVKDONJSA-N 289.335 0.856 0 40 CCAB Cc1cc(C)cc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 9503794 RNQPRVNKYGDUAF-LBPRGKRZSA-N 297.376 0.986 0 40 CCAB NC(=O)[C@H](c1ccccc1)N1CCC[C@@H]1Cn1cncn1 71875149 PGLGZOSQEXIWFG-KGLIPLIRSA-N 285.351 0.969 0 40 CCAB CCn1ccc([C@H]2C(C(=O)OC)=C(C)Nc3ncnn32)n1 17022083 NLFKJYBBRLOQGY-NSHDSACASA-N 288.311 0.956 0 40 CCAB COc1ccnc(N2CCC[C@@H]2Cn2cncn2)n1 69617415 JDCQAQZBWOEYNY-SNVBAGLBSA-N 260.301 0.746 0 40 CCAB CCSCCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 89275262 HSLOPQLSLBQYCW-NEPJUHHUSA-N 292.470 0.591 0 40 CCAB C[C@@H](O)[C@@H](C)S(=O)(=O)CC(=O)NC1CCCC1 76065224 XYDOIGOINRQVEX-RKDXNWHRSA-N 263.359 0.229 0 40 CCAB O=C(CCOc1ccc(F)cc1)N1CCN(CCO)CC1 35200354 LLEYBIOBAKZVID-UHFFFAOYSA-N 296.342 0.731 0 40 CCAB CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1 123791800 XEHHPJMUGYTNOY-VIFPVBQESA-N 286.353 0.416 0 40 CCAB O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1O 217415621 NUVUTJQEYSAZIO-APPZFPTMSA-N 268.294 0.087 0 40 CCAB CNC(=O)[C@]1(C)CN(Cc2ccnn2C(C)C)CCO1 72379934 MWCLSPPTYUOXGK-AWEZNQCLSA-N 280.372 0.801 0 40 CCAB COC(=O)CCCNC(=O)CNC(=O)c1ccc(F)cc1 39519422 YYBLMIKSSWSIDF-UHFFFAOYSA-N 296.298 0.625 0 40 CCAB CN1CCN(c2c(Cl)cncc2S(N)(=O)=O)CC1 72210711 GESZSQKIVMVKBF-UHFFFAOYSA-N 290.776 0.134 0 40 CCAB CCOC(=O)c1csc(=O)n1Cc1nc(C)no1 97096242 ZAKXVFIOODTTAU-UHFFFAOYSA-N 269.282 0.826 0 40 CCAB COC[C@@H]1CCS(=O)(=O)C12CN(Cc1cccnc1)C2 247901125 VZPQBMDLEPHLRY-ZDUSSCGKSA-N 296.392 0.717 0 40 CCAB NCC1(O)CCN(c2ccnc3ccncc23)CC1 257292762 QMVVBCGMEXMMSK-UHFFFAOYSA-N 258.325 0.920 0 40 CCAB O=C(CO)N1CCC2(CC1)CO[C@@H](Cc1cnccn1)C2 257209352 BQBHHCUOEYZDRH-ZDUSSCGKSA-N 291.351 0.409 0 40 CCAB O=C([C@@H]1CCN(c2ncccn2)C1)N1CCOCC1 257286722 PMTDMLFLPYGFAQ-LLVKDONJSA-N 262.313 0.162 0 40 CCAB O=C(c1cncs1)N1CC[C@H](O)[C@]2(CCCO2)C1 257286051 PJZRZHMGPJQCMA-JQWIXIFHSA-N 268.338 0.899 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)CCC(=O)O)[C@H]1O 257205757 BALZWWRNTVQUKW-KBVBSXBZSA-N 259.302 0.286 0 40 CCAB COCC(=O)N1CCC[C@H]1c1cncc(CNC(C)=O)n1 257248698 JEUWKJJASKFYIR-ZDUSSCGKSA-N 292.339 0.423 0 40 CCAB O=C(CCCn1ccnc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257344993 ZZMOMTHNKHIVNX-ZIAGYGMSSA-N 292.383 0.331 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1ccccn1 257299446 RQCRTGBJKBQAPY-CYBMUJFWSA-N 290.367 0.362 0 40 CCAB CO[C@H]1[C@H](C(=O)Nc2ccn(C)n2)CC[C@H]1N(C)C(C)=O 585280214 CQMCMECADBPJDL-WZRBSPASSA-N 294.355 0.631 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CCn1ccnc1 585287998 LCWFZRYYTPRCEQ-BZPMIXESSA-N 297.355 0.160 0 40 CCAB COC(=O)[C@@H](C)N1CCN(Cc2cc(C)on2)CC1 69417135 BNMCZTZTZWTLFV-LLVKDONJSA-N 267.329 0.662 0 40 CCAB Cn1cnnc1[C@H]1CCN(C(=O)c2cccnc2)C1 72385214 MDFGQFKEDAJTRJ-NSHDSACASA-N 257.297 0.840 0 40 CCAB COC[C@@]1(C)NC(=O)N(Cc2nc(C)cs2)C1=O 88520133 ZTSOHSSKAQVDAY-LLVKDONJSA-N 269.326 0.908 0 40 CCAB C[C@H]1CN(C(=O)c2csc(CCN)n2)C[C@H](C)O1 90945277 RJZYKXSBRGPIMF-IUCAKERBSA-N 269.370 0.894 0 40 CCAB CCc1ncnc(N2CCN([C@@H](C)CO)CC2)c1F 95981551 WOMSXOQDIKGBFJ-JTQLQIEISA-N 268.336 0.681 0 40 CCAB Nc1nc(N2CCCCC2)nc2c1[C@@H](C(=O)O)CC(=O)N2 13637554 KBKIJKDAUBVDNZ-ZETCQYMHSA-N 291.311 0.560 0 40 CCAB Cc1cc(=O)[nH]c(CNC(=O)Cc2ccccc2)n1 16957387 GUAGSEUSAJWBEB-UHFFFAOYSA-N 257.293 0.937 0 40 CCAB C/C=C(\C)C(=O)O[C@H](/C=C/[C@H](O)[C@@H](C)O)[C@H]1C=CC(=O)O1 31165648 ZABCZCJKVSSDHF-SUOUKJKBSA-N 296.319 0.644 0 40 CCAB biogenic,in-vitro O=C([C@@H]1C[C@H]2C=C[C@H]1C2)N1CC[C@@H](N2C(=O)COC2=O)C1 252540378 PGOJJLRIHFWPED-NNYUYHANSA-N 290.319 0.778 0 40 CCAB CN1CC[C@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 1565546337 ZWKVFNSDPXFLPD-UWVGGRQHSA-N 254.305 0.815 0 40 CCAB O=C1CC[C@H]2[C@H](CCN2C(=O)C2CC(F)(F)C2)N1 1565548820 KGZJSLLQDIULJJ-IUCAKERBSA-N 258.268 0.911 0 40 CCAB Nc1ccc2c(c1)C1(NC(=O)NC1=O)c1cc(N)ccc1-2 1674730 JLWZBDIIPJEVSN-UHFFFAOYSA-N 280.287 0.914 0 40 CCAB COC[C@H](C)NC(=O)c1c(O)nc2sccn2c1=O 10166635 SKZCNNMZVRYVOW-LURJTMIESA-N 283.309 0.226 0 40 CCAB CS(=O)(=O)Nc1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O 37796076 SOVBJVSWNNZETK-HTQZYQBOSA-N 298.320 0.717 0 40 CCAB CC(C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C 180634 IZJNENRMUGDVII-UHFFFAOYSA-N 287.117 0.767 0 40 CCAB CNC(=O)CN(C)Cc1cnn(-c2ccccc2)n1 40528253 AHPXUMUKJCYOLM-UHFFFAOYSA-N 259.313 0.445 0 40 CCAB NC(=O)CN1CCN(c2nc3ccccc3s2)CC1 32819511 FBWHETAASNYIIF-UHFFFAOYSA-N 276.365 0.904 0 40 CCAB CC(C)(C)n1nnn([C@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S 103005368 XIBOMRHDBZUGHP-ZQARSLAVSA-N 284.341 0.819 0 40 CCAB O=C(NCCc1ccccn1)N[C@@H]1CCS(=O)(=O)C1 54028045 NHWDUGXXSVQVAS-LLVKDONJSA-N 283.353 0.110 0 40 CCAB COc1ncccc1C(=O)N(CC(=O)O)C1CC1 37588888 DYYLOEUBFLSMRS-UHFFFAOYSA-N 250.254 0.779 0 40 CCAB CCOC(=O)[C@@H](NC(C)=O)[C@@H](O)c1ccccc1 1561865 SGLBFMMJGKAWGH-RYUDHWBXSA-N 251.282 0.788 0 40 CCAB CCOC(=O)N(C)CC(=O)N1C[C@@H](C)OC[C@H]1C 47862734 HVDOKVQXFNLVTB-NXEZZACHSA-N 258.318 0.711 0 40 CCAB CCNC(=O)c1cc(S(=O)(=O)NC)c(C)s1 6680084 JXNPQLZODPYTQW-UHFFFAOYSA-N 262.356 0.714 0 40 CCAB CC(C)c1cc(=O)[nH]c(N2CCN(C=O)CC2)n1 8018489 DHUDPEBAXDIMOU-UHFFFAOYSA-N 250.302 0.172 0 40 CCAB NC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1N 57352100 VDCBCAXUERAVEV-UHFFFAOYSA-N 255.640 0.741 0 40 CCAB O=C(O)[C@@H]1CN(CCOc2ccccc2)CCO1 35605658 YDBVIDWMNBFEPE-LBPRGKRZSA-N 251.282 0.851 0 40 CCAB in-vitro C[C@@H](NS(=O)(=O)N1CCOCC1)c1cccnc1 48289913 WJBDYYSGDFCAEW-SNVBAGLBSA-N 271.342 0.309 0 40 CCAB CNS(=O)(=O)Cc1ccc(CNC(=O)N2CCC2)cc1 44967292 HEKCDRMBCIKRBC-UHFFFAOYSA-N 297.380 0.651 0 40 CCAB CCOCCCNC(=O)N1CCN(c2ncccn2)CC1 58394052 JLWZPCUIYYASQR-UHFFFAOYSA-N 293.371 0.735 0 40 CCAB COC(=O)c1cccn1C1CCN([C@H](C)C(N)=O)CC1 58390660 GMKUHAKTALPFAB-SNVBAGLBSA-N 279.340 0.785 0 40 CCAB CN(C)CCNc1c(NCc2ccncc2)c(=O)c1=O 101693156 LMIXRRVMQKYSLM-UHFFFAOYSA-N 274.324 0.263 0 40 CCAB Cc1nc(CNC(=O)NC[C@H](C)N2CCOCC2)cs1 45343593 PPCRAQBWOANJJP-JTQLQIEISA-N 298.412 0.971 0 40 CCAB CCn1c(SCC(=O)OC)nnc1-c1ccnn1C 2554013 HALBRSSEZBWOQR-UHFFFAOYSA-N 281.341 0.964 0 40 CCAB CC(C)(C)OC(=O)NCCN1C(=O)[C@@H]2CCCN2C1=O 95445285 IQJTZAWVYDVEGZ-VIFPVBQESA-N 283.328 0.938 0 40 CCAB CCOc1ncccc1CNC(=O)[C@@H](C)n1cncn1 29957688 SKVVPVXBGJZLKH-SNVBAGLBSA-N 275.312 0.949 0 40 CCAB Cc1nc(CN(C)C(=O)CC[C@@H]2NC(=O)NC2=O)cs1 49413343 BFSRLRXXOUSWKH-VIFPVBQESA-N 296.352 0.398 0 40 CCAB CNC(=O)c1n[nH]nc1NS(=O)(=O)c1ccc(C)cc1 4499982 DDJUPLIIPXIKNM-UHFFFAOYSA-N 295.324 0.274 0 40 CCAB Cc1nnc(NC(=O)[C@@H]2CCS(=O)(=O)C2)s1 14671172 DFXIAKLBWLXBEO-ZCFIWIBFSA-N 261.328 0.220 0 40 CCAB C[C@H](O)[C@H](NC(=S)Nc1ccccc1)C(=O)O 4817271 VVKYSGRWHJTXIQ-CBAPKCEASA-N 254.311 0.807 0 40 CCAB NC(=O)c1ccccc1NC(=O)CSc1cn[nH]n1 4912671 FCFUOIIFDROJGR-UHFFFAOYSA-N 277.309 0.634 0 40 CCAB C[C@H](O)CN1CCN(C(=O)CC[C@H]2CCCO2)CC1 71871222 NNKRZHRAHIVTLV-QWHCGFSZSA-N 270.373 0.471 0 40 CCAB O=C1CSCN1CC(=O)N1CCC[C@H]1Cn1cccn1 71866254 NOMZZHLJEGMYOT-NSHDSACASA-N 294.380 0.407 0 40 CCAB O=S(=O)(N1CCCCCCC1)N1CCOCC1 73460585 YYANRQMLOWVXIU-UHFFFAOYSA-N 262.375 0.830 0 40 CCAB CCC[C@@H](NC(=O)c1cnc(C)cn1)c1nnn[nH]1 89949698 XMZNMJWENPYRHT-MRVPVSSYSA-N 261.289 0.569 0 40 CCAB CN(C)C(=O)CCNC(=O)NOCc1ccccc1 69618685 DRBQOKWDNXDFDR-UHFFFAOYSA-N 265.313 0.896 0 40 CCAB CCCS(=O)(=O)NC[C@H](C)N1CCOCC1 95948868 CGVNOIGOLFNUTK-JTQLQIEISA-N 250.364 0.037 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1 76045228 ZDSOWWVXXRXDHS-LLVKDONJSA-N 290.327 0.369 0 40 CCAB CC(C)[C@H](N)C(=O)N1CC[C@H](CN(C)C2CC2)C1 79419634 XFCOQOZEZDEKSP-YPMHNXCESA-N 253.390 0.912 0 40 CCAB CCSc1ncc(CNCCNCCO)cn1 62718353 XZQQHLVWXRSWHV-UHFFFAOYSA-N 256.375 0.260 0 40 CCAB CCOC(=O)[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217987894 MZQOAVDSPHMVAW-WCQYABFASA-N 283.349 0.802 0 40 CCAB CO[C@@H]1CCCN(C(=O)c2cccn(C)c2=O)C1 238895360 QZENDFAVVXWDMQ-SNVBAGLBSA-N 250.298 0.636 0 40 CCAB Cc1noc(CN2CCC[C@H](N3CCNC3=O)C2)n1 49442158 IUIFFPWIPVKFAW-JTQLQIEISA-N 265.317 0.368 0 40 CCAB Cn1nc(OCC(=O)N2CCOCC2)c2ccccc21 226754907 UFISVSMFOWPTAQ-UHFFFAOYSA-N 275.308 0.811 0 40 CCAB CCCCN(CC(N)=O)CC(=O)N[C@@H](C)C(C)C 48047775 JMKWHHBLMHOVLG-NSHDSACASA-N 257.378 0.735 0 40 CCAB O=C(c1ccsc1)N1CC[C@H](N2C(=O)COC2=O)C1 225698703 QSFBSVRCSUWNOX-VIFPVBQESA-N 280.305 0.941 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@@H]1CCc2c(C)cccc21 83607636 NHORBIJUYHVPOT-GFCCVEGCSA-N 282.365 0.648 0 40 CCAB Cc1cccc(NC[C@@H]2CCN(CCC(N)=O)C2)n1 97203965 PLOZMDFDWXGRRR-LBPRGKRZSA-N 262.357 0.999 0 40 CCAB Cn1cccc1CNC(=O)[C@@H](c1ccccc1)n1cnnn1 95476486 QESTVUVNZDWGEA-CQSZACIVSA-N 296.334 0.917 0 40 CCAB CC1=CCC[C@H](C)[C@@H]1CN1CCN2C(=O)C(=O)NC[C@H]2C1 249051095 FYXURWJCLNMXEB-MELADBBJSA-N 291.395 0.621 0 40 CCAB O=C(CN1CCOCC1)N1CCNC[C@@H]1c1ccccc1 257252623 JVMCFCIXKMGOPA-OAHLLOKOSA-N 289.379 0.492 0 40 CCAB CC(=O)N1CCC[C@H]1c1noc2c1C(=O)N(C)CC2 257285299 PGMVMZJAHFRXIR-VIFPVBQESA-N 263.297 0.986 0 40 CCAB Cc1ccc(CN([C@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1 575421927 TWFQTHGRFKLOBS-UONOGXRCSA-N 298.408 0.432 0 40 CCAB Cc1c(CN(C)C(=O)CCCC(=O)O)cnn1C 16989311 UUAUKOCTNVFCJA-UHFFFAOYSA-N 253.302 0.942 0 40 CCAB Cc1ccc(OCCCCNC(=O)Cn2cnnn2)cc1 49325849 GXOODFXIYPUGGN-UHFFFAOYSA-N 289.339 0.957 0 40 CCAB CC(=O)c1ccc(OCC(=O)NCc2nncn2C)cc1 40512119 IFZKKIRQHFWFSL-UHFFFAOYSA-N 288.307 0.713 0 40 CCAB O=C(COCC1CC1)NN1C(=O)NC2(CCCCC2)C1=O 58405007 RWKFAJPVIJILMJ-UHFFFAOYSA-N 295.339 0.699 0 40 CCAB O=C(NCc1nc2ccccc2s1)[C@@H]1C[C@@H](O)CN1 40810042 WZUNPAVSYDHTSI-SCZZXKLOSA-N 277.349 0.635 0 40 CCAB CCOC(=O)Cn1c(Cc2ccccc2)noc1=O 5459094 HQGHKHXEYJPZRZ-UHFFFAOYSA-N 262.265 0.990 0 40 CCAB O=C1OCC/C1=C/OCCO/C=C1/CCOC1=O 17019769 MQTARBWFTKBVBP-XOHWUJONSA-N 254.238 0.681 0 40 CCAB C[C@H]1CC[C@@H](C)N1[C@H](C)C(=O)NCc1nccc(N)n1 108122343 WGDQIFLXZBBUOY-OUAUKWLOSA-N 277.372 0.936 0 40 CCAB O=C(/C=C/c1ccco1)N1CC[C@@H](N2C(=O)COC2=O)C1 225698852 IJYKHRLMAFZAIV-HMDXOVGESA-N 290.275 0.873 0 40 CCAB COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c(OC)c1 4504487 HAFJOJXOLDKJAT-VIFPVBQESA-N 299.348 0.621 0 40 CCAB COCCNC(=O)C(=O)NC[C@@H](c1ccsc1)N(C)C 8863588 LZPMHIMYJHOGLW-NSHDSACASA-N 299.396 0.230 0 40 CCAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1nnc[nH]1 26259121 PUCHFDIKHONBET-XVKPBYJWSA-N 260.253 0.972 0 40 CCAB O=C1OCC[C@H]1N1CCN(c2ccc(O)cc2)CC1 40468258 RLXDSFQHYXCLPM-CYBMUJFWSA-N 262.309 0.830 0 40 CCAB Cc1cc(C)n(CC(=O)NC[C@H](C)N2CCOCC2)n1 40509841 ACGJKZYGMRNAFT-ZDUSSCGKSA-N 280.372 0.337 0 40 CCAB CC[C@H]1CN(CC(=O)Nc2cc(C)nn2C)CCO1 40501361 FALVPLIXEOUNSL-NSHDSACASA-N 266.345 0.778 0 40 CCAB Cn1c(CN(Cc2ccco2)C2CC2)cc(=O)n(C)c1=O 32765348 IXMZSRYTRFTNHG-UHFFFAOYSA-N 289.335 0.842 0 40 CCAB CCOC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2nc1C 525791 PDWJEGJIBINKKC-UHFFFAOYSA-N 277.280 0.117 0 40 CCAB biogenic C[C@H]1CN(C(=O)CN(C)c2cnccn2)[C@@H](C)CO1 41825593 RADGOHROMHYSMP-QWRGUYRKSA-N 264.329 0.549 0 40 CCAB CCCc1noc(CCC(=O)N2CCC(C(N)=O)CC2)n1 23055829 AYCNTBCPQJTDBS-UHFFFAOYSA-N 294.355 0.679 0 40 CCAB Cc1ccc(CC(=O)N[C@H]2CCC[C@H]2C(N)=O)cn1 78947188 YOWIWHLIMCWWKI-NEPJUHHUSA-N 261.325 0.703 0 40 CCAB O=C(C[C@@H](NCCO)C(=O)O)c1ccc(Cl)cc1 2348518 JEVJYXLTQXIKBR-SNVBAGLBSA-N 271.700 0.948 0 40 CCAB Cn1cc(CCNC(=O)[C@H]2Cc3ccccc3C(=O)O2)cn1 42717061 QBBWZPHSSPFDTK-CQSZACIVSA-N 299.330 0.861 0 40 CCAB Cc1csc2nc(CN3CCOCC3)cc(=O)n12 23995467 OOVOODQLVNGQBS-UHFFFAOYSA-N 265.338 0.897 0 40 CCAB CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@@H]2O1 4528582 FWCBATIDXGJRMF-HIHLCYOISA-N 274.269 0.469 0 40 CCAB C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)N1CCNC1=O 24515101 NBINYUPTUWLDMX-VIFPVBQESA-N 291.307 0.810 0 40 CCAB Cc1cc(=O)c(C(=O)NC[C@@H](C)O)nn1-c1ccccc1 97178623 FGDDNUQLDUIBPU-LLVKDONJSA-N 287.319 0.652 0 40 CCAB COC(=O)CN1C(=O)[C@](O)(C(F)(F)F)c2ccccc21 2052711 MGHGTEAZTUMYFX-NSHDSACASA-N 289.209 0.956 0 40 CCAB NC(=O)[C@H]1CCCCN1CCS(=O)(=O)c1ccccc1 44867520 XZNMKFMJKGASHP-CYBMUJFWSA-N 296.392 0.800 0 40 CCAB NS(=O)(=O)c1ccc(OC[C@H]2CCCN2)cc1 51866023 DJHIUJAQKNPCSU-SECBINFHSA-N 256.327 0.465 0 40 CCAB CCC(NCc1ccco1)=C1C(=O)NC(=O)NC1=O 101034566 GVKJJDKOVKQSCM-UHFFFAOYSA-N 263.253 0.399 0 40 CCAB O=C(NCCN1C(=O)c2cccnc2C1=O)c1ccncc1 10312652 ZILGCUSTWZDHIN-UHFFFAOYSA-N 296.286 0.503 0 40 CCAB CC(C)c1noc(CCC(=O)N2CCNC(=O)C2)n1 48118863 LFFFGUCFMUVYFF-UHFFFAOYSA-N 266.301 0.084 0 40 CCAB CCN(C[C@@H]1CCOC1)S(=O)(=O)c1cnn(C)c1 48253120 FJPWDWXOYIHZMN-JTQLQIEISA-N 273.358 0.467 0 40 CCAB Cc1[nH]c2nc(C(F)(F)F)nn2c(=O)c1CCO 100913360 SQWGVIFZYHYFCE-UHFFFAOYSA-N 262.191 0.280 0 40 CCAB C[C@H](O)CN(C)C(=O)CCNC(=O)OC(C)(C)C 95406731 MQAPVDUDPRKOQX-VIFPVBQESA-N 260.334 0.740 0 40 CCAB CN1CCN(c2c(NCCc3ccccc3)c(=O)c2=O)CC1 101682375 CTHGYEHNOPGQDI-UHFFFAOYSA-N 299.374 0.689 0 40 CCAB CC1CCC(NC(=O)C2=NN(C)C(=O)CC2)(C(=O)O)CC1 36980982 ZKMBLQBFIIYZAO-UHFFFAOYSA-N 295.339 0.744 0 40 CCAB CC(C)CCNC(=O)[C@@H]1CCCCN1S(C)(=O)=O 24441132 MDTFVSFESOLUGC-NSHDSACASA-N 276.402 0.963 0 40 CCAB Cn1ccc(NC(=O)Cn2nnc3ccccc32)n1 28233708 IXUCFFMFDQQROE-UHFFFAOYSA-N 256.269 0.804 0 40 CCAB CS(=O)(=O)NCCNCc1c[nH]nc1-c1cccnc1 37241679 YOUCISSLSYOKKJ-UHFFFAOYSA-N 295.368 0.111 0 40 CCAB CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 12232382 HLQJBUFBFMPENH-UHFFFAOYSA-N 263.301 0.043 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@H]1CCS(=O)(=O)C1 5010678 QGTDSKBEODNSHU-QMMMGPOBSA-N 265.290 0.470 0 40 CCAB C[C@@H](Nc1cccc(C(N)=O)c1)C(=O)N1CCNC1=O 39990579 TXTIYGOOIVIWEU-MRVPVSSYSA-N 276.296 0.138 0 40 CCAB CCN1CCN([C@H](C)CNC(=O)NCc2cc[nH]n2)CC1 65451745 WLCZQSZQQDBWIW-GFCCVEGCSA-N 294.403 0.235 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(C[C@@H]3CCCO3)C2)C1=O 84597332 JSVLQPIYFUQUCR-FZMZJTMJSA-N 281.356 0.570 0 40 CCAB Cn1nc(C(=O)OC[C@H]2CCCCO2)ccc1=O 68373470 ISJPGRGDEUPESC-SECBINFHSA-N 252.270 0.506 0 40 CCAB Cc1cc(C)n(-c2cncc(N[C@@H]3CCN(C)C3=O)n2)n1 71915205 CFHOROZFXGDJSK-LLVKDONJSA-N 286.339 0.922 0 40 CCAB Cc1cnn(C[C@H]2CCCN2CC(=O)N2CCC2)c1 70040114 PIRBZIZUQJCJLA-CYBMUJFWSA-N 262.357 0.888 0 40 CCAB CC[C@@H](O)CCNS(=O)(=O)C[C@@H]1CCOC1 84733240 DHTUKULWKDSZIQ-NXEZZACHSA-N 251.348 0.103 0 40 CCAB COC[C@@]1(C)NC(=O)N(C[C@H](O)c2ccccc2F)C1=O 69415214 RHDCJWDIJJPWKI-SMDDNHRTSA-N 296.298 0.816 0 40 CCAB Cc1cnn(C[C@H](C)NCCCS(C)(=O)=O)c1 69815235 WSCAASGWBXDJHB-NSHDSACASA-N 259.375 0.604 0 40 CCAB O=C1c2ccccc2C(=O)N1CCCn1ncccc1=O 61966093 TZAXGWMGIOHNKY-UHFFFAOYSA-N 283.287 0.930 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1COc2ccccc2C1 88375089 KLNYXRIGDQETMV-RYUDHWBXSA-N 291.303 0.550 0 40 CCAB COCCNC(=O)CN1CCCC[C@H]1c1nc(C)no1 65250071 JDNOXQMGKSYQET-NSHDSACASA-N 282.344 0.668 0 40 CCAB CC(=O)Nn1c(C)c2c(=O)n(-c3ccccc3)[nH]c2cc1=O 71287100 CHURIKHZAFFJLX-UHFFFAOYSA-N 298.302 0.879 0 40 CCAB C[C@@H]1CN(CCNc2ncnc3c2cnn3C)C[C@@H](C)O1 26148363 XVNKLQAKLQIADP-GHMZBOCLSA-N 290.371 0.884 0 40 CCAB COC(=O)[C@H]1CN(CCO)CCN1C(=O)OC(C)(C)C 79419838 GNMNJWHYZOMVRS-SNVBAGLBSA-N 288.344 0.073 0 40 CCAB CN1CCN(C(=O)COC(=O)c2ccccc2)CC1 34212415 ACOIHUUAXXAGHS-UHFFFAOYSA-N 262.309 0.617 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@@](C)(O)C2CC2)no1 62021754 LIQUYZVWWLWXLP-GFCCVEGCSA-N 267.285 0.199 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(c2ncccn2)CCO1 72355846 PMDCLAZTTXYCIX-LBPRGKRZSA-N 250.302 0.160 0 40 CCAB CCc1nc2nnc3c(=O)n(CCOC)ccc3n2n1 72466674 MKEKDKYIOOFGBJ-UHFFFAOYSA-N 274.284 0.043 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCO[C@H](C)C1 36075942 XLLMJBFHAZTBAO-SSDOTTSWSA-N 259.331 0.436 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CCCC[C@@H]1NCC(=O)O 79418417 LDYPIASWPBFTSL-RYUDHWBXSA-N 254.330 0.983 0 40 CCAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CC1(CO)CO 218002323 HWMWDQLWWWHVJG-SNVBAGLBSA-N 276.741 0.857 0 40 CCAB O=C(O)c1cc(C(=O)O)cc(-n2nc(C(=O)O)cc2O)c1 217700852 HKBGUQGUQNMAIE-UHFFFAOYSA-N 292.203 0.673 0 40 CCAB O=C1CN=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)O1 85345195 JBRFQTUCEXTQJG-UHFFFAOYSA-N 251.154 0.806 0 40 CCAB O=C1CN(Br)C(=O)CN1Br 44154511 ZFKYKEHRPKQJDV-UHFFFAOYSA-N 271.896 0.277 0 40 CCAB CNC(=O)/C=C/CNC(=O)c1cc(C)nc2onc(C)c12 618254142 GQUKDRWWTYZIDC-SNAWJCMRSA-N 288.307 0.872 0 40 CCAB O=C(c1cc(-n2cccn2)ccn1)N1CCC(O)CC1 85558278 VLFSQQJOXOOHPO-UHFFFAOYSA-N 272.308 0.864 0 40 CCAB CCOC[C@@]12CCCO[C@H]1CCN(C(=O)CN(C)C)C2 96039436 HSAVIPQNBWKMQR-ZFWWWQNUSA-N 284.400 0.982 0 40 CCAB COCCCOC1CN(C(=O)c2csnn2)C1 331432655 BWPDDYRGHCHRET-UHFFFAOYSA-N 257.315 0.416 0 40 CCAB CCc1cc(N2CC[C@@H](C(=O)O)C2)n2ncnc2n1 96515950 DYBLMWJCPFTQFQ-MRVPVSSYSA-N 261.285 0.598 0 40 CCAB COC[C@H]1CN(C(=O)c2cnccn2)Cc2ncn(C)c21 96068606 HCFZSIHSHXDAJE-SNVBAGLBSA-N 287.323 0.596 0 40 CCAB Cn1nccc1C(=O)N[C@@H](C(N)=O)c1ccc(F)cc1 97380162 HEMIQHMQPBPKAB-LLVKDONJSA-N 276.271 0.516 0 40 CCAB CCn1cc(C(=O)N[C@@H]2CCC[C@@H](OC)[C@@H]2O)cn1 257285854 PJEVZTSPVOVNET-IJLUTSLNSA-N 267.329 0.561 0 40 CCAB CNC(=O)c1cn[nH]c1[C@@H]1CCN(Cc2cnn(C)c2)C1 257269272 MPHLECZOXIETPO-LLVKDONJSA-N 288.355 0.492 0 40 CCAB Cc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NCC2CC2)n1 604382123 GDFQDVFNSHVUEG-KLHDSHLOSA-N 291.395 0.685 0 40 CCAB biogenic,in-vitro C[C@]1(C(N)=O)CN(S(=O)(=O)c2cccs2)CCO1 257325920 WVAKYYPYBZDUPJ-SNVBAGLBSA-N 290.366 0.013 0 40 CCAB CCCS(=O)(=O)N1CC2(C[C@H](OCC)CCO2)C1 575406878 WTNAWLZDYMCWCM-LLVKDONJSA-N 277.386 0.996 0 40 CCAB CS[C@H]1CCN(C(=O)CN2C(=O)CCC2=O)C1 96120000 NWGSKCKTLKFOPB-QMMMGPOBSA-N 256.327 0.099 0 40 CCAB CCNC(=O)c1ccc(N(C)C[C@H](O)C2CC2)nn1 95978555 OZGLZTBGIYPEHW-NSHDSACASA-N 264.329 0.433 0 40 CCAB COc1cc(N2CCN(Cc3noc(C)n3)CC2)ncn1 184067667 XUOJWXKGVNOMTC-UHFFFAOYSA-N 290.327 0.499 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 5431206 QRZHBFJQGCCEPR-WNJXEPBRSA-N 257.208 0.176 0 40 CCAB in-vitro COc1ccc(-c2nnc(SC)n(N)c2=O)cc1 27028511 LGQMGDKTVZISDW-UHFFFAOYSA-N 264.310 0.750 0 40 CCAB C[C@@H]1NC(=S)N(Cc2nnc3ccccn23)C1=O 15517204 USIKGZRECHASED-ZETCQYMHSA-N 261.310 0.335 0 40 CCAB CC1(C(N)=O)CCN(C(=O)c2cscn2)CC1 205698543 BGEUEZQURXBATJ-UHFFFAOYSA-N 253.327 0.871 0 40 CCAB Cn1cnnc1CN1CCC[C@H](NC(=O)C2CC2)C1 1006527339 GRRFGFIOQWIYEL-NSHDSACASA-N 263.345 0.306 0 40 CCAB Cc1cc(N2CC(Cn3ccnc3)C2)n2ncnc2n1 1889134491 XVVPDZJXLQJIGU-UHFFFAOYSA-N 269.312 0.766 0 40 CCAB CCOC(=O)CCC(=O)N1CC(Nc2ncccn2)C1 238921466 TYYLFVCEFUJZKU-UHFFFAOYSA-N 278.312 0.443 0 40 CCAB Cc1csc(NC(=O)CN2CCN(C)CC2)n1 22442242 IPBRSBPHJIQBNB-UHFFFAOYSA-N 254.359 0.637 0 40 CCAB CCNC(=O)C(=O)NC[C@@H](c1ccsc1)N(C)C 8863712 PLZVZMDWHQPNHS-JTQLQIEISA-N 269.370 0.603 0 40 CCAB O=C(C1CC1)N1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 2055729704 XYCRZPLUMNTFKQ-JHJVBQTASA-N 294.351 0.281 0 40 CCAB O=C(C1CC1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 2055759336 MWLNCWCXIXIJGW-VXGBXAGGSA-N 258.325 0.781 0 40 CCAB CCOC(=O)N1CCN(CCn2cccn2)CC1 49982665 PNBFGOKVSXJKJV-UHFFFAOYSA-N 252.318 0.657 0 40 CCAB O=C(NCc1nc(-c2cccnc2O)no1)c1ccno1 575609996 FRGSZFWSJJLBQI-UHFFFAOYSA-N 287.235 0.755 0 40 CCAB O=C(NC[C@]1(OCCO)CCOC1)c1cc(C2CC2)on1 617714806 PWLCSIAQBGSDCK-CQSZACIVSA-N 296.323 0.450 0 40 CCAB CC(C)(C)NC(=O)NC(=O)CN1CCC[C@H]1CO 50114380 HJAWDNOOTQUPSL-VIFPVBQESA-N 257.334 0.067 0 40 CCAB O=C1CN(c2ccc(NC(=O)c3ccccn3)cn2)CCN1 31719107 VYDAKQYZMQYXTK-UHFFFAOYSA-N 297.318 0.665 0 40 CCAB O=C(CCN1C(=O)COc2ccccc21)N1CCNCC1 31947042 RQWCBTINIAJONO-UHFFFAOYSA-N 289.335 0.234 0 40 CCAB COCCN1C[C@H](C(=O)NCc2ccc(F)cc2)CC1=O 32796745 GNXLLSNXDHTXMG-GFCCVEGCSA-N 294.326 0.937 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@@H]1N(C)C 78895078 METNMEBSJJKENI-UTUOFQBUSA-N 267.373 0.263 0 40 CCAB COc1cccc(CNC(C)(CO)CO)c1OC 1667928 IVXQXEAYVJZJAI-UHFFFAOYSA-N 255.314 0.537 0 40 CCAB CC(C)Cc1ncc(CCCNC(=N)N)[nH]c1=O 1724911 XWDWASFZARPWPR-UHFFFAOYSA-N 251.334 0.384 0 40 CCAB in-vitro CCc1nc([C@H]2CCCN2C(=O)C2=NNC(=O)CC2)no1 72299358 MSBKLNUEMHTNRR-SECBINFHSA-N 291.311 0.562 0 40 CCAB C[C@H](C(=O)N[C@](C)(C(=O)O)c1ccccc1)n1cncn1 52878822 WRGYFCLWXHYGJQ-YGRLFVJLSA-N 288.307 0.955 0 40 CCAB C/C=C1/C(=O)O[C@]23C=C[C@H]4C(C(=O)OC)=CO[C@H](O[C@H]12)[C@@H]43 8649679 VFXXNAVZODKBIW-ZSQMWNQBSA-N 290.271 0.843 0 40 CCAB CCc1ccc(C(=O)NC2CCN(CC(=O)NC)CC2)o1 25235794 XYWYLMRPAGYHQS-UHFFFAOYSA-N 293.367 0.782 0 40 CCAB COc1ccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)c(OC)c1 61957810 SQMVKEXYPHCMJU-UHFFFAOYSA-N 292.247 0.241 0 40 CCAB Cn1cc(NC(=O)c2cc3c([nH]c2=O)CCCC3=O)cn1 25308598 FBBFORODYLHPHL-UHFFFAOYSA-N 286.291 0.880 0 40 CCAB O=C(O)[C@H]1CN(CCOc2ccccc2)CCO1 35605662 YDBVIDWMNBFEPE-GFCCVEGCSA-N 251.282 0.851 0 40 CCAB in-vitro Cc1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)no1 44873164 NJRMXKLZKKGPKV-MRVPVSSYSA-N 258.299 0.242 0 40 CCAB CC(C)OC(=O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 104156901 XQVOJAFDOVVRBG-XSPKLOCKSA-N 253.254 0.694 0 40 CCAB Cc1nn(C)cc1CNC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100991609 YACKRCOHVOEAOY-YFKTTZPYSA-N 293.323 0.223 0 40 CCAB CN(C(=O)NCCc1cccnc1)[C@H]1CCS(=O)(=O)C1 44967844 SFTHKWVSIAAZDJ-LBPRGKRZSA-N 297.380 0.453 0 40 CCAB NC(=O)Cn1cc(NC(=O)C2=Cc3ccccc3OC2)cn1 58311774 BKFCRSCQHOOIMN-UHFFFAOYSA-N 298.302 0.783 0 40 CCAB C[C@@H](C(=O)NC(C)(C)C)S(=O)(=O)C[C@H]1CCCO1 45359777 HTMZDSHVKRTEIT-VHSXEESVSA-N 277.386 0.883 0 40 CCAB CCN(C(=O)CN(C)CC(N)=O)C1=CCCCC1 45945387 LOJNRDBVHIJCKC-UHFFFAOYSA-N 253.346 0.710 0 40 CCAB C[C@@H]1COCCN1C(=O)Nc1ccc(S(N)(=O)=O)cc1 46063675 NZYTYCBXOFNYEJ-SECBINFHSA-N 299.352 0.587 0 40 CCAB Cc1cc(NC(=O)N(C)[C@H]2CCS(=O)(=O)C2)no1 12893708 ZTZJGAVAWKKEMC-QMMMGPOBSA-N 273.314 0.634 0 40 CCAB CSc1cccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)c1 20156453 FTNUZAUUAHJBBA-UHFFFAOYSA-N 292.316 0.875 0 40 CCAB C[C@@H](Cc1cnccn1)NCC(=O)Nc1cnccn1 65396409 MIGNHNHJBMOQBY-JTQLQIEISA-N 272.312 0.426 0 40 CCAB Cc1[nH]c2ccc(C(=O)NN3CC(=O)NC3=O)cc2c1C 12950107 IIKCHMRIIMSBSU-UHFFFAOYSA-N 286.291 0.981 0 40 CCAB COCCN(CCOC)c1cn[nH]c(=O)c1Cl 5009470 KJRWOHATINIWQP-UHFFFAOYSA-N 261.709 0.523 0 40 CCAB CC(C)CS(=O)(=O)CC(=O)N[C@H]1CCc2nccn2C1 97197477 NIWXWZRRXXYWGK-NSHDSACASA-N 299.396 0.385 0 40 CCAB Cc1csc([C@@H]2CN(CCS(C)(=O)=O)CCO2)n1 65463479 LMPYNVUVZDDCNV-JTQLQIEISA-N 290.410 0.869 0 40 CCAB O=C1CC[C@H](C(=O)NCCc2cnn(-c3ccccc3)c2)N1 65609277 XHJGZTFJUSNPHY-CQSZACIVSA-N 298.346 0.810 0 40 CCAB CC(C)[C@H](OC(=O)c1cccc(O)c1)C(=O)NC(N)=O 5755433 FACKKEUHWAMZDR-JTQLQIEISA-N 280.280 0.769 0 40 CCAB COC[C@H](O)CNc1cncc(-n2nc(C)cc2C)n1 96410284 WELKUEYDFYOCAD-LLVKDONJSA-N 277.328 0.698 0 40 CCAB COC(=O)[C@@H](C)N1CCC(NC(=O)C2CCOCC2)CC1 71886741 PSNRQEGQMKICED-LLVKDONJSA-N 298.383 0.555 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C 69487772 DTWRJANMRHNEPF-NWDGAFQWSA-N 288.413 0.506 0 40 CCAB Cc1nc(CN2CCC[C@H](N[C@@H]3C[C@H](C)OC3=O)C2)no1 69564973 KJHWPHWUXQGEQO-ZMLRMANQSA-N 294.355 0.636 0 40 CCAB O=C(NC(CO)CO)[C@@H]1C[C@@]12CCCc1ccccc12 97374804 IPILGHHTFJYXGU-GOEBONIOSA-N 275.348 0.750 0 40 CCAB OCCN1CCN(c2nc(-c3ccccc3)no2)CC1 69628657 JVVITBTXOPRTDX-UHFFFAOYSA-N 274.324 0.851 0 40 CCAB CCCCS(=O)(=O)NC[C@H](O)CN1CCC(C)CC1 71916235 DIUUODNERDENFN-ZDUSSCGKSA-N 292.445 0.799 0 40 CCAB CCOC(=O)NCCNC(=O)[C@@H](C)S(=O)(=O)C(C)C 84794417 ZKIWLDAYTSMWFE-SECBINFHSA-N 294.373 0.060 0 40 CCAB O=C(C1CCOCC1)N1CCN([C@H]2CCC[C@H]2O)CC1 72269298 CULIJESRZKYVHB-UONOGXRCSA-N 282.384 0.471 0 40 CCAB COc1cccc(C(=O)N2CCOC[C@@H]2C(=O)O)c1OC 88375737 HOKJSGXTFXARAX-SNVBAGLBSA-N 295.291 0.629 0 40 CCAB CCSc1cncc(N2CCN3C(=O)NC[C@H]3C2)n1 75106414 KIAPZANNXIRZJU-VIFPVBQESA-N 279.369 0.802 0 40 CCAB Cc1nccc(CNC(=O)c2cc3c([nH]c2=O)CCC3)n1 89730173 RGSMUHWSDCFHDM-UHFFFAOYSA-N 284.319 0.892 0 40 CCAB CNC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1 28209374 ZGJFKDHJKDBUTH-NSHDSACASA-N 296.348 0.421 0 40 CCAB COC(=O)c1csc(S(=O)(=O)N2CCNCC2)c1 34781282 VSEKIPCBVFFZEB-UHFFFAOYSA-N 290.366 0.129 0 40 CCAB Cc1cc(C)cc(-n2c(=O)[nH]cc(C(=O)O)c2=O)c1 78401806 SQAYWDDUTAJKBV-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB NCC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)C1 79412166 YDVQXZQWFUWZOT-GFCCVEGCSA-N 277.324 0.472 0 40 CCAB C[C@H]1C[C@H]1C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 72398497 QLJKAEOXWVZMMB-GARJFASQSA-N 290.367 0.808 0 40 CCAB Cc1ccccc1Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C 72226858 KVYLQEQPELGZBZ-UHFFFAOYSA-N 285.307 0.362 0 40 CCAB COC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[C@@H](O)C1 78217507 DGGYHHOCKGUOEI-PRHODGIISA-N 259.302 0.968 0 40 CCAB C[C@]1(C(=O)NCCO)Oc2ccc(Cl)cc2NC1=O 41549709 GYQZXUJWPKNLJX-GFCCVEGCSA-N 284.699 0.538 0 40 CCAB O=C(Cc1ccsc1)N1CC[C@H](N2C(=O)COC2=O)C1 225702886 DGPGCAWTEPWWSO-JTQLQIEISA-N 294.332 0.870 0 40 CCAB Nc1cc(=O)[nH]c(=O)n1-c1cccc(Br)c1 222638897 CZAGQCIQIXFKKA-UHFFFAOYSA-N 282.097 0.871 0 40 CCAB O=C([C@@H]1CCc2ccccc2O1)N1CCCn2nnnc21 333362567 TVDMHWYRSSQYNK-LBPRGKRZSA-N 285.307 0.804 0 40 CCAB Cn1ccnc1C(=O)NCCc1n[nH]c(=S)n1C1CC1 96448253 XLUCBKRAOZZGOR-UHFFFAOYSA-N 292.368 0.982 0 40 CCAB O=C(NCCn1nccn1)c1cncc(Br)c1 238834394 GMTIHHCUDWCSAN-UHFFFAOYSA-N 296.128 0.866 0 40 CCAB NCCCc1nc(CS(=O)(=O)c2ccccc2)no1 95095759 BYSJCDZDPANELD-UHFFFAOYSA-N 281.337 0.935 0 40 CCAB COC(=O)[C@](C)(NCC(=O)N1CCCC1)C1CC1 96489115 ZXFGIQYDEWLAPQ-CYBMUJFWSA-N 254.330 0.540 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CCN(Cc3ccco3)[C@@H]2C1 96246076 SGUOCNYAIMWDFC-CMPLNLGQSA-N 270.354 0.745 0 40 CCAB COCCNC(=O)N1CCC[C@@H]2CN(C)CC[C@@H]21 95452819 LSCDNVFQFQNEMG-NEPJUHHUSA-N 255.362 0.759 0 40 CCAB CNC(=O)CN1CCC2(CCCN(CC(C)(C)O)C2)CC1 96071809 HQQBYLDBJGQPMJ-UHFFFAOYSA-N 297.443 0.681 0 40 CCAB COc1ccccc1[C@H]1CN(CC(=O)O)CCN1C(C)=O 257310625 UFXOKHMGAXMURH-CYBMUJFWSA-N 292.335 0.985 0 40 CCAB CCOC[C@@H]1CCOC12CN(CC(=O)N1CCCC1)C2 253386050 VKZBVCCDGZCXKY-ZDUSSCGKSA-N 282.384 0.736 0 40 CCAB Cc1cc(C)nc([C@H]2CN(C(=O)CCC(=O)O)CCO2)n1 257238047 HJJBMJWZFMYOSA-LLVKDONJSA-N 293.323 0.858 0 40 CCAB CC(C)N1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1 257286755 PMXJEHREUQCDPD-ZWNOBZJWSA-N 267.329 0.355 0 40 CCAB O=S(=O)(c1cccnc1)N1Cc2cncnc2C1 96025494 MVFQLRFVBXCWMD-UHFFFAOYSA-N 262.294 0.576 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccc(O)nc1 585287988 KVZKWRNWGNVDTP-WZRBSPASSA-N 296.323 0.288 0 40 CCAB CC(C)n1cc(N)c(C(=O)NCCCN(C)C)n1 685936644 NARAFCWLQQPQAQ-UHFFFAOYSA-N 253.350 0.728 0 40 CCAB C[C@H]1C[C@H](N2CCN(c3nccs3)CC2)C(=O)O1 43610701 IHUOQWOCNAQQIW-UWVGGRQHSA-N 267.354 0.969 0 40 CCAB Cn1ccnc1S(=O)(=O)C1CN(C(=O)c2ccco2)C1 585322282 DXWABBPKENOBOB-UHFFFAOYSA-N 295.320 0.311 0 40 CCAB COC[C@@H]1CCCN(CCC(=O)N2CCOCC2)C1 79090906 BSFNSGSFEBDMKO-CYBMUJFWSA-N 270.373 0.594 0 40 CCAB O=C(COCc1ccccc1)N1CC(Cn2cncn2)C1 952964604 HSUPVZUDDBOZQV-UHFFFAOYSA-N 286.335 0.953 0 40 CCAB C[C@@H](OC(=O)c1cccnc1S[C@H](C)C(N)=O)C(N)=O 5113235 UJEFLQCCULJRRE-RNFRBKRXSA-N 297.336 0.078 0 40 CCAB C[C@@H]1CC(=O)c2cnc3c(c2C1)c(=O)[nH]c(=O)n3C 19818744 RPCRJDXGDKIODJ-LURJTMIESA-N 259.265 0.387 0 40 CCAB O=C(NCc1ccccc1)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 202736742 GEAYZTAPOCDGTJ-LPWJVIDDSA-N 273.288 0.957 0 40 CCAB O=C1CC[C@H](C(=O)N2CCC[C@@H](Oc3cnccn3)C2)N1 225467618 BANLALAERFVSOM-GHMZBOCLSA-N 290.323 0.125 0 40 CCAB CCCNC(=O)NC(=O)CSc1nncs1 3413194 OORQGLDYAMPNQT-UHFFFAOYSA-N 260.344 0.866 0 40 CCAB CCC[C@@H]1NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 10213637 QNSOUMFFGMDQMM-LURJTMIESA-N 281.234 0.385 0 40 CCAB O=S(=O)(N[C@H]1CCCN(Cc2nnco2)C1)C1CC1 1889119527 MJDBOQZPDVHGIB-VIFPVBQESA-N 286.357 0.116 0 40 CCAB CN(C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 13688692 MWDYSSIOTKSJOR-AOOOYVTPSA-N 250.298 0.416 0 40 CCAB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCCC1 33685185 SCGQYIDMRCSMNO-LLVKDONJSA-N 282.365 0.976 0 40 CCAB O=C1COC2(CCN(C(=O)Cc3ccccc3)CC2)CN1 1565547064 MWAAFWWENDMUBL-UHFFFAOYSA-N 288.347 0.737 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCc3onc(CO)c3C2)on1 2055730004 PGXFGFKPWWHSHS-QMMMGPOBSA-N 277.280 0.751 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)c2c[nH]c3ncccc23)C1 50241989 WOBQXQXVSRWGEX-MRVPVSSYSA-N 266.326 0.285 0 40 CCAB Cc1cccc(C)c1-n1nnnc1S(C)(=O)=O 110557 VJYRCWKCISULPT-UHFFFAOYSA-N 252.299 0.683 0 40 CCAB NC(=O)NCCC(=O)NCc1cnn(-c2ccccc2)c1 40510415 QKGPVMBGVFEFLO-UHFFFAOYSA-N 287.323 0.547 0 40 CCAB O=C(Nc1nncs1)[C@@H]1CC(=O)N(CC(F)(F)F)C1 40508650 RGZXPUXGRCBFDH-RXMQYKEDSA-N 294.258 0.887 0 40 CCAB Cn1c(C(=O)N2CCNC(=O)C2)cc(Cl)c1Cl 40511935 ULKSEZALRKCVSA-UHFFFAOYSA-N 276.123 0.904 0 40 CCAB CN(Cc1ccccc1)S(=O)(=O)N1CCC[C@@H]1C(N)=O 32770730 BDSCYFTWZOKBMB-GFCCVEGCSA-N 297.380 0.313 0 40 CCAB O=C(NCCO)C(=O)Nc1ccc(Br)cc1 3060095 LZJYOOSNKBRSRP-UHFFFAOYSA-N 287.113 0.496 0 40 CCAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1O 4403161 VVSWDMJYIDBTMV-LQSBQDLSSA-N 282.292 0.194 0 40 CCAB CNS(=O)(=O)CCCN1CCC[C@H]1c1noc(C)n1 84280946 UPISCMUUWBQQRC-JTQLQIEISA-N 288.373 0.454 0 40 CCAB O=C(O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 7995093 CYRSVYAOUFEQMX-CRCLSJGQSA-N 267.353 0.073 0 40 CCAB CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)C[C@H]2CCOC2)C1 107059083 HZVFQAKSKXOIBO-AGIUHOORSA-N 290.429 0.671 0 40 CCAB Cc1cc(CNC(=O)CN2CCOCC2)cc(C)c1O 25784533 PALHVWBKFHIWNT-UHFFFAOYSA-N 278.352 0.957 0 40 CCAB O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)c1ccncc1 58265210 GUOYOEOCFCWMNF-CHWSQXEVSA-N 261.325 0.675 0 40 CCAB CC1CCN(C(=O)[C@H](C)N2CCN(C)CC2)CC1 22585744 QBGBYKIJDHVCFQ-ZDUSSCGKSA-N 253.390 0.881 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@H]2C(=O)[C@H]2OC[C@H]3O2)cc1 102981551 LEMKRLXDXXQHNC-JYILRKAJSA-N 275.260 0.739 0 40 CCAB Cc1cc2n(CCC(N)=O)c(=O)c3ccccc3n2n1 58611309 IPGDJCSZJISIDX-UHFFFAOYSA-N 270.292 0.833 0 40 CCAB CC(C)(C)OC(=O)N[C@H](CO)C[C@@H]1CCNC1=O 36374176 IASISKBRBNTMFU-IUCAKERBSA-N 258.318 0.398 0 40 CCAB in-vitro CNC(=O)NCCNS(=O)(=O)c1cc(C)ccc1C 45311619 VYMPPXBVDXSLAQ-UHFFFAOYSA-N 285.369 0.511 0 40 CCAB COC(=O)c1cccc(OC[C@@H](O)CNC[C@H](C)O)c1 3348259 NWQQZKQLDFNCJV-JQWIXIFHSA-N 283.324 0.183 0 40 CCAB CC(=O)N[C@@H](C(=O)NCc1cccc(C(N)=O)c1)C(C)C 29142220 LOQWYGQGASCJNN-CYBMUJFWSA-N 291.351 0.562 0 40 CCAB O=C(O)c1cccc(S(=O)(=O)N[C@H]2CCC[C@H](O)C2)c1 37002616 VADQRQZFUPOBOL-QWRGUYRKSA-N 299.348 0.967 0 40 CCAB C[C@@H]1CCCCN1CC(=O)N[C@]1(C)CCS(=O)(=O)C1 37308308 NIXDNGIPPZSJIG-DGCLKSJQSA-N 288.413 0.554 0 40 CCAB CCn1cnnc1CNC(=O)c1ccc2c(c1)OCCO2 47021172 LPEIOYYUXXIGJH-UHFFFAOYSA-N 288.307 0.999 0 40 CCAB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)COCC(F)(F)F 63768026 WJLHNTBVEIFKNV-HTQZYQBOSA-N 282.262 0.678 0 40 CCAB O=C(Cn1cccc(C(F)(F)F)c1=O)N[C@@H]1CCOC1 97229557 WBRRWYQCAGYJCK-MRVPVSSYSA-N 290.241 0.772 0 40 CCAB C[C@H](Nc1cccc(C(N)=O)c1)C(=O)N1CCNC1=O 39990578 TXTIYGOOIVIWEU-QMMMGPOBSA-N 276.296 0.138 0 40 CCAB Cc1nccc(C(=O)N[C@@H]2CCc3nnc(C)n3C2)n1 65473478 ZLMFNGFQHZFLAE-SNVBAGLBSA-N 272.312 0.430 0 40 CCAB COc1ccsc1C(=O)N1CCN(C[C@@H](C)O)CC1 70016119 LMIJYKTZZZXNAU-SNVBAGLBSA-N 284.381 0.895 0 40 CCAB COCCc1noc(CN[C@@H](C)Cn2cc(C)cn2)n1 69455532 ACGOTEXSTLIVMI-NSHDSACASA-N 279.344 0.942 0 40 CCAB COCCN(c1nccc(C(F)(F)F)n1)[C@@H](C)C(N)=O 69619497 KCKOBAXGOCZMSG-ZETCQYMHSA-N 292.261 0.822 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(CO)C(=O)O 218014736 NSYRSKBNEOYAOD-JBLDHEPKSA-N 270.306 0.260 0 40 CCAB Cc1cc(CN2CCN(c3cncc4ncnn34)CC2)no1 97032800 UETQCBSDUKADJE-UHFFFAOYSA-N 299.338 0.743 0 40 CCAB Cn1cnc2c1CCN(C[C@@H](O)COC[C@@H]1CCCO1)C2 72254013 FKJZPPHFAWNVRX-OLZOCXBDSA-N 295.383 0.335 0 40 CCAB CCn1cnnc1CNC(=O)N1CCN(C(C)C)CC1 89310108 UYVJWOUYPHRJRI-UHFFFAOYSA-N 280.376 0.534 0 40 CCAB COC(=O)[C@@H]1CN(CCN2CCCCC2)C[C@@H](C)O1 89496906 YRJYCGSDMWQMIM-OLZOCXBDSA-N 270.373 0.735 0 40 CCAB C[C@H](C(=O)Nc1ncccn1)N(C)Cc1nccn1C 89598243 OXYYNEBMLXEYKU-SNVBAGLBSA-N 274.328 0.669 0 40 CCAB Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1C=O 31775818 TWOVSIJLGVNGDT-NSHDSACASA-N 256.327 0.846 0 40 CCAB C[C@H]1N(c2cnn(C)c2)C(=O)COC12CCNCC2 306128181 GTMFQGJLFYZAEL-SNVBAGLBSA-N 264.329 0.294 0 40 CCAB CCC(=O)NC(=N)S[C@H]1CCS(=O)(=O)C1 217386896 XUOBFKHQQUUKQW-LURJTMIESA-N 250.345 0.368 0 40 CCAB COCCNC(=O)C(=O)NCc1ccc(F)cc1F 38679042 CHFMURGWFQRKCT-UHFFFAOYSA-N 272.251 0.344 0 40 CCAB COC(=O)c1ccc(S(=O)(=O)NC2CCNCC2)cc1 36286007 AUFYMQIOUYUYNB-UHFFFAOYSA-N 298.364 0.504 0 40 CCAB CCN(C(C)=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)N 79417662 XBWNRCVUZNTKHI-ZMLRMANQSA-N 255.362 0.629 0 40 CCAB CN(C)[C@@H](CNC(=O)C(=O)Nc1ccn[nH]1)c1ccco1 49550627 BHCNHQSAQADGOA-VIFPVBQESA-N 291.311 0.360 0 40 CCAB Cn1cc(C(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)cn1 69771639 HZFIPJMZUGSNLI-ZDUSSCGKSA-N 294.399 0.585 0 40 CCAB N[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 41030293 ZBVBUBJMJCNASA-VIFPVBQESA-N 265.338 0.559 0 40 CCAB Cn1cc(CN2C(=O)c3ccccc3CS2(=O)=O)cn1 69740384 GQVCFSROJHKQMN-UHFFFAOYSA-N 291.332 0.906 0 40 CCAB CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225077140 CRLABWICAPLZFB-UHFFFAOYSA-N 282.321 0.638 0 40 CCAB COc1cccc([C@@H](CNC(=O)c2cn(C)nn2)OC)c1 96390121 JWZSLJODNQJCFC-CYBMUJFWSA-N 290.323 0.941 0 40 CCAB c1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)nc1 96054433 PRFNCZPWTQXUDL-CABCVRRESA-N 297.362 0.961 0 40 CCAB CN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1cnn(C)c1 96055804 SIDINZUEKZUNRS-KGLIPLIRSA-N 291.399 0.157 0 40 CCAB Cc1ccc(N2CCC3(CC2)OCC(=O)N[C@H]3C)nn1 96201488 QEGBTISZMWUVFP-NSHDSACASA-N 276.340 0.659 0 40 CCAB O=C1OCC[C@@H]1NS(=O)(=O)/C=C/c1ccccc1 96136903 JTZHFJPBRFNMJR-DJYGCBNOSA-N 267.306 0.892 0 40 CCAB O=C1NCCn2nnc(-c3nc(-c4ccccc4)no3)c21 98212718 AQBNQZILYDTPOJ-UHFFFAOYSA-N 282.263 0.739 0 40 CCAB NC1=NC(=O)[C@@H](Cc2ccccc2C(=O)O)S1 96306113 CGVSQNMFHKRENQ-MRVPVSSYSA-N 250.279 0.884 0 40 CCAB CCOC(=O)CN1[C@H]2C[C@H](C(=O)OCC)C[C@@H]1C[C@H](O)C2 245224407 WCDRGGYHUBTALP-KVVVAFMNSA-N 299.367 0.717 0 40 CCAB O=C(Cc1cccs1)N1CC(N2C(=O)COC2=O)C1 252507662 WQZKJUBFGAVSFY-UHFFFAOYSA-N 280.305 0.480 0 40 CCAB CCNC(=O)c1nccnc1C[C@H]1CCN(C(C)=O)C1 257258773 KVMGTWBSDXOEPR-LLVKDONJSA-N 276.340 0.637 0 40 CCAB N[C@@H]1CC[C@H](O)[C@H](O)[C@H]1N1CCc2ccccc2C1 257226593 FLGYVAZGELHGPP-QPSCCSFWSA-N 262.353 0.256 0 40 CCAB CN(C)[C@@H]1CN(C(=O)/C=C/c2ccccc2F)C[C@H]1O 257237725 HHWBXGJWBRQLQZ-GODNBWANSA-N 278.327 0.972 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H](O)CCC(=O)O 299803702 ULXBSPGUXOXVQB-HTRCEHHLSA-N 277.273 0.190 0 40 CCAB CN(C)C[C@]1(O)CN(C(=O)Cc2ccccc2)CC[C@H]1O 585284551 GAFDBVXTDQKSOS-ZBFHGGJFSA-N 292.379 0.115 0 40 CCAB CC(=O)N1CC(NC2CCN([C@@H]3CCOC3)CC2)C1 585091209 KCSKQBXAJXHJRL-CQSZACIVSA-N 267.373 0.060 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(N)=O)o1 682492331 XOPIBTFBWRVJMK-HOSYDEDBSA-N 298.364 0.863 0 40 CCAB C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)cn1 72282377 GFLSSWNRQNSKKK-GHMZBOCLSA-N 284.385 0.277 0 40 CCAB CCCS(=O)(=O)N[C@H](Cc1ccccc1)C(N)=O 51137607 SFVFYYBXUJCPCF-LLVKDONJSA-N 270.354 0.412 0 40 CCAB Cc1nnc(CNC(=O)c2cc3n(n2)CCCO3)o1 90626773 OFCPJDLJBLIYDO-UHFFFAOYSA-N 263.257 0.287 0 40 CCAB O=c1cnn2c(=O)/c(=C/c3cccs3)sc2n1 138139 XGHNJLGCTZTIDA-DAXSKMNVSA-N 263.303 0.120 0 40 CCAB CN1C(=O)CO[C@@H]2CCN(Cc3cscn3)C[C@@H]21 643913609 CLMOIXWLFYDGOV-WDEREUQCSA-N 267.354 0.575 0 40 CCAB O=C(c1cscn1)N1CC(CN2C(=O)CCC2=O)C1 585148753 GIRXQNVMPXHNDC-UHFFFAOYSA-N 279.321 0.364 0 40 CCAB CCc1cc(C(=O)O)nn1[C@@H]1CCS(=O)(=O)C1 11802013 KOPDWTMKDXSJDQ-MRVPVSSYSA-N 258.299 0.503 0 40 CCAB O=C1CSC(NNC(=S)Nc2ccc(O)cc2)=N1 15057113 UBQDQSMUDRXATC-UHFFFAOYSA-N 282.350 0.813 0 40 CCAB N=C(N)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 203556948 ODMLGIFYOXSUFJ-JTQLQIEISA-N 253.327 0.776 0 40 CCAB CCOCC(=O)N1CC[C@H](Oc2nccnc2OC)C1 225806829 BOWHRXHOHCPJKE-JTQLQIEISA-N 281.312 0.501 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2cc(C)[nH]n2)CC12CCOCC2 2056225664 XGEUDILZPNCGOS-ZDUSSCGKSA-N 292.383 0.693 0 40 CCAB COC[C@@H](C)NC(=O)C1=NN(c2ccccc2)C(=O)CN1 32660693 LENJBOBJZBFCCR-SNVBAGLBSA-N 290.323 0.087 0 40 CCAB O=C(NC[C@@H]1COC2(CCCC2)O1)C(=O)NC1CC1 5353428 YSYZDEKFVRMIHU-SNVBAGLBSA-N 268.313 0.067 0 40 CCAB Cc1cc(-c2nnc(NC(=O)c3ccn(C)n3)o2)nn1C 13667653 GVRNUJUBSBVCKW-UHFFFAOYSA-N 287.283 0.764 0 40 CCAB O=C1CC[C@@H](NC(=O)c2ccc3ccccc3n2)C(=O)N1 89753395 IYZPWVDMVYSZCG-GFCCVEGCSA-N 283.287 0.770 0 40 CCAB CNC(=O)NC(=O)CN(C)CCCOc1ccc(F)cc1 30267509 QGNCCBUTDKLQEP-UHFFFAOYSA-N 297.330 0.982 0 40 CCAB CC(=O)N1CCCN(Cc2nnnn2C2CC2)CC1 40494063 BDLHGLFNQFTWFO-UHFFFAOYSA-N 264.333 0.062 0 40 CCAB CCNC(=O)N1C(=O)C2(OCCO2)c2ccccc21 298190 NTSUVELTZREXFU-UHFFFAOYSA-N 262.265 0.962 0 40 CCAB CCN1CCC[C@H]1CNc1c(NCCN(C)C)c(=O)c1=O 101691308 QLVCHKBESSZYBH-NSHDSACASA-N 294.399 0.152 0 40 CCAB Cc1nnc2c(N[C@H]3CCCS(=O)(=O)C3)nccn12 79470471 XXVLALSBCYVAMS-VIFPVBQESA-N 281.341 0.422 0 40 CCAB CNC(=O)[C@@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 6300253 AOTMODJCOMTQJO-SNVBAGLBSA-N 270.354 0.896 0 40 CCAB N[C@@H](CS[C@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)O 3129455 YUSIKYGFPXZCTH-UWVGGRQHSA-N 294.332 0.464 0 40 CCAB CNC(=O)CSc1nnc(-c2ccccc2C)n1N 3295753 CDRYYGXSRDKTEZ-UHFFFAOYSA-N 277.353 0.805 0 40 CCAB Cn1cc(CCNC(=O)NC[C@@H]2CCCO2)cn1 42865907 AZXDHQPEQGSIRZ-NSHDSACASA-N 252.318 0.441 0 40 CCAB CNC(=O)[C@H]1CCCN1CC(=O)NCc1ccccc1C 55015328 HLORLIVSBWZZHU-CQSZACIVSA-N 289.379 0.822 0 40 CCAB COc1ccc(NS(C)(=O)=O)cc1NS(C)(=O)=O 6269886 MGQSQEVJAYNTDR-UHFFFAOYSA-N 294.354 0.438 0 40 CCAB CC(C)(C)OC(=O)N1CCN(CCCN)C(=O)C1 43224383 MAKHEUOOMITZTJ-UHFFFAOYSA-N 257.334 0.415 0 40 CCAB C[C@@H]1CN(C[C@H]2CCCN2CC(N)=O)C[C@@H](C)O1 106515259 OZYSVDNFXMKBOT-IJLUTSLNSA-N 255.362 0.045 0 40 CCAB COc1cccc(CN(C)C(=O)C[C@@H]2NC(=O)NC2=O)c1 43675490 XDESTZZDPOTVJS-NSHDSACASA-N 291.307 0.252 0 40 CCAB Cn1ccnc1CNC[C@@H]1CCCN1c1cccnn1 75128996 HTTMUBFZAWVMJH-LBPRGKRZSA-N 272.356 0.969 0 40 CCAB Cc1nn(C)c(N2CCOCC2)c1CNC[C@H](C)O 58416292 IDYBKDYPIHRCIB-JTQLQIEISA-N 268.361 0.036 0 40 CCAB COc1ccccc1S(=O)(=O)N1CCC[C@H](N)C1 36297306 CYXVGTYTZABGEX-JTQLQIEISA-N 270.354 0.807 0 40 CCAB CCn1c(O)nnc1S(=O)(=O)C[C@@H]1CCCCO1 177529456 YYRHICSZCSETJZ-QMMMGPOBSA-N 275.330 0.346 0 40 CCAB O=C(C1CCOCC1)N1CCC[C@@]2(CCNC2=O)CC1 108526835 VNIMOVTURFUYFE-OAHLLOKOSA-N 280.368 0.932 0 40 CCAB O=C(Nc1cn[nH]c1)NC1CCN(c2ncccn2)CC1 45710577 XWKCOPFMMQTTKP-UHFFFAOYSA-N 287.327 0.990 0 40 CCAB C[C@H]1C[C@H](C)CN(C[C@@H](O)CN2CCCNCC2)C1 108363005 JPILGRRLDKXMPE-KKUMJFAQSA-N 269.433 0.621 0 40 CCAB Cc1ccc(S(=O)(=O)CCC(=O)NCC(=O)O)cc1C 3895839 DXCXPNRYTXXLHU-UHFFFAOYSA-N 299.348 0.668 0 40 CCAB CCS(=O)(=O)N1CCC[C@H](c2nc(C)no2)C1 49239864 LUZCJYCWOALISQ-VIFPVBQESA-N 259.331 0.907 0 40 CCAB CC(C)n1cnnc1S[C@H](C)C(=O)NC(N)=O 4768424 OPFSCOMNWOCKIH-ZCFIWIBFSA-N 257.319 0.535 0 40 CCAB CN(C)c1nc(Cl)nc(Oc2ccc(=O)[nH]n2)n1 9427954 FILSXCOFNJBSPZ-UHFFFAOYSA-N 268.664 0.467 0 40 CCAB O=C(COCC[C@@H]1CNCc2ccnn21)N1CCCC1 306138880 SJYJCZCIYXSFMM-CYBMUJFWSA-N 278.356 0.557 0 40 CCAB O=C(O)CCCCNC(=O)c1n[nH]c(=O)c2ccccc12 70197864 IIKZRQWTJMJTQH-UHFFFAOYSA-N 289.291 0.908 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)N[C@@H](C(N)=O)C(C)C)c1 69654830 CEDRYTWVVLJWKB-GFCCVEGCSA-N 298.364 0.677 0 40 CCAB COC(=O)C[C@H]1CN(CCN2CCCCC2)CCO1 89400693 YYTIYIMFFUUFFO-ZDUSSCGKSA-N 270.373 0.736 0 40 CCAB O=C1NC(=O)[C@]2(CCN(C(=O)C3(c4ccccc4)CC3)C2)N1 72290719 OZRACTRECSVYRW-MRXNPFEDSA-N 299.330 0.529 0 40 CCAB CCCc1cc(=O)[nH]c(SCC(=O)N(C)C)n1 97173507 ILPPMKIVTPFZNB-UHFFFAOYSA-N 255.343 0.903 0 40 CCAB Cc1nc(N)sc1S(=O)(=O)NC[C@@H]1CCCO1 69365044 VVMGQQAAHMOVDE-ZETCQYMHSA-N 277.371 0.491 0 40 CCAB C[C@H](NC(=O)N1CCC[C@H](NS(C)(=O)=O)C1)C1CC1 43842760 GMKFXDWEJHTWHH-ONGXEEELSA-N 289.401 0.508 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)C(=O)O 218087469 OLBFCRMJUGVDBM-GVXVVHGQSA-N 299.348 0.378 0 40 CCAB COCC(=O)N1CCC[C@H]1c1cncc(-n2ccnc2)n1 72378461 XHSKGDKADADTHK-LBPRGKRZSA-N 287.323 0.972 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(c2cnccn2)CCO1 72355808 PFFCRBXJCOVSML-LBPRGKRZSA-N 250.302 0.160 0 40 CCAB Cc1nnnn1-c1ccccc1C(=O)NC[C@H]1CCCO1 72405997 XQBMSMPJWRHZGC-LLVKDONJSA-N 287.323 0.880 0 40 CCAB O=C(Nc1nnn[nH]1)c1nc(O)cc(-c2ccccc2)n1 32072285 VODOZLVGXJJZML-UHFFFAOYSA-N 283.251 0.615 0 40 CCAB in-vitro Cc1nnc2ccc(N3CCC(C(=O)O)CC3)nn12 30822695 GVTGDTSOKNTMLM-UHFFFAOYSA-N 261.285 0.734 0 40 CCAB CN1CCC[C@H]1c1cccc(CCC(=O)NCCO)n1 72382888 HMDSZMFLESSTTQ-AWEZNQCLSA-N 277.368 0.889 0 40 CCAB CN1CCN(c2ncc(NC(=O)c3ccncc3)cn2)CC1 75161867 CHAFVMVJSJASTP-UHFFFAOYSA-N 298.350 0.876 0 40 CCAB CC(=O)N(C[C@@H]1CCCCN1CC(=O)O)C1CC1 79418395 WRMPYQAOVHVOJH-LBPRGKRZSA-N 254.330 0.936 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 218387483 VPGRLJSUJARDSN-IJLUTSLNSA-N 255.339 0.195 0 40 CCAB O=C(NCCn1c(=O)oc2ccccc21)c1cnccn1 72397432 NNFLGPXZCPZQPP-UHFFFAOYSA-N 284.275 0.815 0 40 CCAB Cc1noc(CN2CCC[C@@H]2C(=O)NC2CC2)n1 49332613 CAGLYTOTTROJFO-SNVBAGLBSA-N 250.302 0.621 0 40 CCAB CC1=CC(=O)N=C2C=C(N3C(=O)C=CC3=O)C=C[C@@H]12 83434051 DXONHLXZQJFCBG-JTQLQIEISA-N 254.245 0.909 0 40 CCAB O=C(Cn1cccc(C(=O)O)c1=O)NCc1ccccc1 43593420 KOLYSXIGDQVESJ-UHFFFAOYSA-N 286.287 0.863 0 40 CCAB COC(=O)c1ccc(CNC(=O)CCCNC(N)=O)cc1 44867035 XHAMSLLAXLVJRO-UHFFFAOYSA-N 293.323 0.538 0 40 CCAB COCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 225734171 DKHOGUVHFFYMRT-UHFFFAOYSA-N 272.326 0.667 0 40 CCAB CC1(C)C(=O)[C@@]2(C(=O)N3CCNCC3)CC[C@@H]1C2 85385538 SOOJMVUQHXUCBV-QMTHXVAHSA-N 250.342 0.814 0 40 CCAB COc1ccccc1C1=NC2(CCNCC2)C(=O)N1 98213889 BETHZXGNVOXSNW-UHFFFAOYSA-N 259.309 0.694 0 40 CCAB Cc1ccccc1S(=O)(=O)N1C[C@@H]2CNC[C@@H]2C1 90322306 KQWJYFUCZWEKJH-TXEJJXNPSA-N 266.366 0.835 0 40 CCAB O=C(CCc1ccccc1)N1CC(N2C(=O)CCC2=O)C1 238860716 KPGMILINLXSPDD-UHFFFAOYSA-N 286.331 0.979 0 40 CCAB C[C@H]1CCN(C)c2ccccc2N1C(=O)Cn1cnnn1 96425352 MYYYEXWAGVQPQZ-NSHDSACASA-N 286.339 0.935 0 40 CCAB COC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21 247815284 AUIWCZLUKMSWDM-JTQLQIEISA-N 271.342 0.378 0 40 CCAB C[C@H](CN1CCOCC1)N[C@@H]1CCCC[C@H]1C(N)=O 249281705 NQZHFDOAFORZEZ-JHJVBQTASA-N 269.389 0.341 0 40 CCAB O=C1CCCN1C[C@H]1CN(c2ncccn2)Cc2ccnn21 253616752 QUCGYXHZBIDENN-ZDUSSCGKSA-N 298.350 0.857 0 40 CCAB CSCC[C@H](C(=O)O)n1cc(C(=O)O)ccc1=O 257203848 ARXNRYXQPVIZKR-MRVPVSSYSA-N 271.294 0.925 0 40 CCAB O=C1CO[C@H]2CCN(Cc3ccncc3)CC[C@@H]2N1 257261251 LGJRZEFZLQUPDG-STQMWFEESA-N 261.325 0.561 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2cccc(C)c2)C[C@H]1O 257251188 JPTQJXUJWIAEMG-CHWSQXEVSA-N 262.309 0.316 0 40 CCAB Cn1ccc(CN2CCCC[C@@H]2C(=O)N2CCOCC2)n1 270787515 LFWVXMHSJXQAJF-CQSZACIVSA-N 292.383 0.633 0 40 CCAB O=C1NCCN1C(=O)N1CCCN(C2CCC2)CC1 828314951 FFZVJYQYFIPPHP-UHFFFAOYSA-N 266.345 0.692 0 40 CCAB CCc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)OC)cc1 36818001 PVIWFAQVAWONNN-NSHDSACASA-N 287.337 0.061 0 40 CCAB COc1ccc(CCC(=O)N2CCO[C@H](C(=O)O)C2)cc1 43700534 HJNAOCIUPMZEHW-ZDUSSCGKSA-N 293.319 0.940 0 40 CCAB O=C1CC[C@@H](c2nc(CNC(=O)c3ccccc3)no2)N1 1775963863 HETFSCFWBNIQBX-JTQLQIEISA-N 286.291 0.951 0 40 CCAB biogenic,in-vitro Cn1c(=O)n(CC(=O)Nc2cc[nH]n2)c2ccccc21 49449873 LELFUGLPKWVFQG-UHFFFAOYSA-N 271.280 0.702 0 40 CCAB CCCCNC(=O)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 75106749 LRVPFERDGDSLBZ-AWEZNQCLSA-N 296.371 0.806 0 40 CCAB CCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 256102316 ATFNYTMEOCLMPS-DGORSVRFSA-N 280.386 0.100 0 40 CCAB in-vitro CC(=O)OCC1=C(OC(C)=O)[C@H](OC(C)=O)C=CO1 1560408832 RFRGINPBBPWWNS-SNVBAGLBSA-N 270.237 0.800 0 40 CCAB CCOC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)OCC 5828394 XXDIFTJBRRNJQN-UHFFFAOYSA-N 298.320 0.873 0 40 CCAB Cc1nn(C)cc1CNC(=O)C(=O)Nc1ccncc1 13691620 OWWHXKYJOAUTSO-UHFFFAOYSA-N 273.296 0.378 0 40 CCAB C/C(NN1CCCCC1)=C1/C(=O)NC(=O)N=C1O 16975565 HDNYJIBBJOVFLV-UHFFFAOYSA-N 252.274 0.457 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)CCc1nc(C(C)C)no1 19656146 XOPQNTPPVQXMBZ-SNVBAGLBSA-N 294.355 0.863 0 40 CCAB Cn1cc(S(=O)(=O)NC[C@H](O)c2cccs2)cn1 206715933 QWTHRNWCBVVWLA-VIFPVBQESA-N 287.366 0.494 0 40 CCAB O=c1ccncn1CC1CCN([C@@H]2CC[C@H]2O)CC1 585636860 OEZMFHZWRQYYOP-CHWSQXEVSA-N 263.341 0.479 0 40 CCAB Clc1cnn(CC2CN(C[C@@H]3COCCO3)C2)c1 1849421731 GPJRWQOOWWGGQN-GFCCVEGCSA-N 271.748 0.884 0 40 CCAB COC(=O)CN1CCC[C@H](NCC(F)(F)F)C1 108042687 HQXAOZRYUXIERO-QMMMGPOBSA-N 254.252 0.776 0 40 CCAB CCOC(=O)C(NC(=O)c1cc(C)no1)C(=O)OCC 25985723 JFYXERPJFHGNFI-UHFFFAOYSA-N 284.268 0.208 0 40 CCAB O=C(O)c1ccc(=O)n([C@H]2CCCCNC2=O)c1 257226994 FNDVYUKBIJKHHN-VIFPVBQESA-N 250.254 0.388 0 40 CCAB COCCNC(=O)c1cn(C)c2ccccc2c1=O 4593417 CMJPPNFAAGKVNQ-UHFFFAOYSA-N 260.293 0.915 0 40 CCAB O=C1OCC[C@@H]1N1CCN(C(=O)c2ccco2)CC1 30146216 SNRQKSQIMXXGNJ-JTQLQIEISA-N 264.281 0.353 0 40 CCAB COC(=O)CCCNC(=O)c1cccc(-n2cnnn2)c1 20723382 KYKYSWHXKJYXBR-UHFFFAOYSA-N 289.295 0.345 0 40 CCAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1nncs1 103838851 CMLXSGJAACLZHS-OCAPTIKFSA-N 294.336 0.652 0 40 CCAB CCNc1cc(Cn2cc(F)c(=O)[nH]c2=O)ccn1 104154118 PGQDHVKADKJTKJ-UHFFFAOYSA-N 264.260 0.551 0 40 CCAB CC[C@@H](C)C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 71185212 UQYLTPSPWXGAHP-GHMZBOCLSA-N 276.402 0.820 0 40 CCAB O=C1N[C@](O)(C(F)(F)F)C(=O)N[C@@H]1Cc1ccccc1 2503859 KHNVHJPJQJIRRS-LDYMZIIASA-N 288.225 0.095 0 40 CCAB Cn1ncnc1-c1ccnc(N2CCN3CCC[C@@H]3C2)n1 23544158 NIZRGAQZXIJKKT-LLVKDONJSA-N 285.355 0.557 0 40 CCAB O=S(=O)(N1CCCC1)N1CCN(c2ccccn2)CC1 42665989 XWXUTWUOSNJZIS-UHFFFAOYSA-N 296.396 0.544 0 40 CCAB COC(=O)OC[C@@H]1O[C@@H](OC(=O)OC)[C@H]2OC(=O)O[C@@H]12 4913606 QFQUWWYVQFCMNQ-AXMZGBSTSA-N 292.196 0.181 0 40 CCAB CC(C)C(=O)NCCn1c(=O)[nH]c2ccccc2c1=O 24992150 LPYKHSKLKMMRLZ-UHFFFAOYSA-N 275.308 0.462 0 40 CCAB C[C@H](C(=O)NCCc1ccc(F)cc1)N1CCNC(=O)C1 57024631 PTQNDGDDNBPTBY-LLVKDONJSA-N 293.342 0.305 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]16CC=CC[C@@]56[C@@H]2[C@H]43 104287413 WDYAGNOENDYYHH-GXJLSXTASA-N 269.304 0.286 0 40 CCAB COCCN(CCOC)S(=O)(=O)c1ccccc1 57710148 PYCCTUYUYSSWGM-UHFFFAOYSA-N 273.354 0.970 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@H](O)CN1 37801114 GADGAJYSWCZKTO-QWRGUYRKSA-N 278.308 0.097 0 40 CCAB O=C(NCc1ccco1)NC[C@H]1CCS(=O)(=O)C1 44910850 TVGLRSRGKGDLIX-SECBINFHSA-N 272.326 0.514 0 40 CCAB O=C(O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O 2169924 PJLOGZZDKDUMFU-VIFPVBQESA-N 287.293 0.283 0 40 CCAB CCCCn1s/c(=N\C)n(CC(=O)OCC)c1=O 103693356 YJCCXDLMCJBQMM-BENRWUELSA-N 273.358 0.605 0 40 CCAB Cc1nn(C)cc1[C@H]1CC(=O)NC2=C1C(=O)OC2(C)C 101729870 QVZXEGFPDFUKBZ-MRVPVSSYSA-N 275.308 0.922 0 40 CCAB CCc1ccc(OC[C@@H](O)CN2CCNC(=O)C2)cc1 48331935 AYBPGPMNGBRYKW-ZDUSSCGKSA-N 278.352 0.421 0 40 CCAB O=C(NCc1nnc2ccccn12)[C@H]1CC(=O)N(C2CC2)C1 29520233 YURYAGFXHRXSPU-JTQLQIEISA-N 299.334 0.356 0 40 CCAB COc1ccnc(N2CCN(C(=O)CSC)CC2)n1 49317478 IYTGZCHQQNPLLR-UHFFFAOYSA-N 282.369 0.497 0 40 CCAB CN1C(=O)N/C(=C/c2ccc3c(c2)OCCO3)C1=O 409190986 XQLFVOFVVKQNBK-RMKNXTFCSA-N 260.249 0.980 0 40 CCAB O=C(O)CN1C(=O)N[C@](c2cccs2)(C2CC2)C1=O 49728539 ZPORFYRJWJKXNX-LBPRGKRZSA-N 280.305 0.990 0 40 CCAB CC1CCN(S(=O)(=O)N[C@H](C)Cn2ccnc2)CC1 65418980 DTRHIHNIJGHDDY-GFCCVEGCSA-N 286.401 0.838 0 40 CCAB CNC(=O)[C@@H](c1ccccc1)N1CCS(=O)(=O)CC1 65585296 JBYPGYYXHXVMTI-GFCCVEGCSA-N 282.365 0.204 0 40 CCAB CC(C)OCCC(=O)N1CCN(C[C@H](C)O)CC1 71871209 NYPATRCTEWNCAN-LBPRGKRZSA-N 258.362 0.327 0 40 CCAB COCCN1CC[C@H](NC(=O)Cc2ccccc2O)C1 71886728 FXEISJCQAKOCQB-ZDUSSCGKSA-N 278.352 0.772 0 40 CCAB COCCNC(=O)N(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O 83855543 PRCBNIXQKWJAQY-ZJUUUORDSA-N 278.374 0.240 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(N)=O)cc2)C[C@@H](C)O1 16725728 LLZYHPGDTFGZAO-NXEZZACHSA-N 298.364 0.583 0 40 CCAB CCN1CCN(c2nc(COC)cc(=O)[nH]2)CC1 16989238 CBTRCTRJYRPSSD-UHFFFAOYSA-N 252.318 0.058 0 40 CCAB Cc1cn(Cc2nnc(C(F)(F)F)o2)c(=O)[nH]c1=O 72120040 ZBBYGIQYANAYTE-UHFFFAOYSA-N 276.174 0.295 0 40 CCAB CNC(=O)C1(C(=O)N2CCC[C@H](c3cc(C)[nH]n3)C2)CC1 84110161 SXOWPJYDGMYWSB-NSHDSACASA-N 290.367 0.950 0 40 CCAB O=C(O)c1c[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O 78401818 LILSHPCWGKJJQX-UHFFFAOYSA-N 266.640 0.877 0 40 CCAB CC(=O)N1CCC[C@H](c2ncncc2S(C)(=O)=O)C1 72369474 PQCXUDRRMKGFLZ-JTQLQIEISA-N 283.353 0.606 0 40 CCAB COC[C@@H](C)Nc1ccc(C(=O)O)cc1S(N)(=O)=O 217405348 IHJKJNWOVWWUFP-SSDOTTSWSA-N 288.325 0.479 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)CC(C)(C)C)CC1 69739954 LCZADNMBHFRZEZ-CYBMUJFWSA-N 286.416 0.964 0 40 CCAB CO[C@@H]1CN[C@@H](C(=O)Nc2cnc(C3CC3)nc2)C1 191922528 XSJCWKAYGIQQOQ-WDEREUQCSA-N 262.313 0.669 0 40 CCAB CN(C)C(=O)CNC(=O)[C@]1(C)CC(c2cccs2)=NO1 226747602 TVPOLJVNRAIECS-ZDUSSCGKSA-N 295.364 0.836 0 40 CCAB COc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 40167045 CWMFOUWECLJMSB-GHMZBOCLSA-N 282.321 0.390 0 40 CCAB OCCOCc1ncn2c1CN(c1ncccn1)CCC2 96085061 IUOYOTUGUVDHJN-UHFFFAOYSA-N 289.339 0.592 0 40 CCAB Cc1cc(C(=O)N2CCC(CO)CC2)n2nccc2n1 257294289 QTKWYNPYYBETDH-UHFFFAOYSA-N 274.324 0.882 0 40 CCAB O=C(CN1CCC[C@H](c2ccncn2)C1)N1CCOCC1 257318296 VNGRWROAXTUWBN-ZDUSSCGKSA-N 290.367 0.515 0 40 CCAB CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CNCC2 257198354 ZYUHCVSELQNSIA-JTQLQIEISA-N 275.356 0.500 0 40 CCAB Cc1nc(C)c(C(=O)N2[C@H](CN)CC[C@@H]2CC(N)=O)s1 257221901 DRADBFQVPYAJDC-ZJUUUORDSA-N 296.396 0.567 0 40 CCAB CCOCC(=O)N1CCn2cc(C(=O)N(C)C)nc2[C@@H]1C 585096492 QFBPACYGXRZBLG-JTQLQIEISA-N 294.355 0.525 0 40 CCAB Cc1ccccc1[C@H]1CN(C(=O)C(F)F)[C@H](CO)[C@@H]1O 585294861 KWPUNJCUFSIUDP-IJLUTSLNSA-N 285.290 0.908 0 40 CCAB Cc1cc(C(=O)N2CC(F)(F)C[C@]3(CCNC3=O)C2)on1 585093239 KPPMLGMOCFSQCY-GFCCVEGCSA-N 299.277 0.971 0 40 CCAB CCOC(=O)CCC(=O)N1CC2(COC(C)(C)OC2)C1 70971527 QOTLGOHJOSLQHN-UHFFFAOYSA-N 285.340 0.941 0 40 CCAB C[C@@H]1CN(C(=O)CNC(=O)c2ccoc2)[C@H](C)CO1 57304703 AUFPRBJXIWXTND-NXEZZACHSA-N 266.297 0.645 0 40 CCAB CCn1c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O 4314472 MTRRMMSLJMFCED-UHFFFAOYSA-N 275.312 0.323 0 40 CCAB COc1nc(CNC(=O)C2CC2)nc(N2CCCC2)n1 575604362 XLMJAAYKEHWDRP-UHFFFAOYSA-N 277.328 0.507 0 40 CCAB C[C@@H](OC(=O)c1cn(C)c2ccccc12)C(=O)NC(N)=O 5703703 XEPPZJBNBZSPTE-MRVPVSSYSA-N 289.291 0.919 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1Cc1ccc(C(N)=O)cc1 27567332 VVVJJZBMLKHQKY-CYBMUJFWSA-N 275.352 0.838 0 40 CCAB CC[C@@H]1CO[C@]2(CCN(C(=O)c3ncn(C)n3)C2)C1 1565545661 JRRLOGBNFAZFQA-GXFFZTMASA-N 264.329 0.846 0 40 CCAB C[C@H](CCc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@@H]1O 40288549 FBJYIKUTEXSHKY-BNOWGMLFSA-N 283.393 0.755 0 40 CCAB CN(C)c1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cn1 40489175 NXUHCJICFXRSSJ-VIFPVBQESA-N 283.353 0.521 0 40 CCAB CCOC(=O)N1CCC(CN2CCNCC2)CC1 40457339 WQCZDLSROCBFHT-UHFFFAOYSA-N 255.362 0.760 0 40 CCAB COc1ccc2cc(C(=O)N3CCNC(=O)C3)[nH]c2c1 40510378 VAUAGKIPAZUMDE-UHFFFAOYSA-N 273.292 0.749 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)c1cc2ccccc2[nH]c1=O 40521846 OMIODLKFKRDEDI-ZDUSSCGKSA-N 299.330 0.927 0 40 CCAB CC(C)Oc1ccccc1C(=O)N[C@H](CO)C(=O)O 340737 MUJFRZPEOVSUJB-SNVBAGLBSA-N 267.281 0.649 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)C1=NO[C@@H](c2ccccc2)C1 52986299 SQHULMYTELSLQR-QWHCGFSZSA-N 287.319 0.980 0 40 CCAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]12 22056637 WNHXYQWRRURBBJ-MMWGEVLESA-N 274.269 0.358 0 40 CCAB Cc1noc([C@H](C)N2CCC[C@H](NS(C)(=O)=O)C2)n1 41622490 YNTITPSGRJJDJB-WPRPVWTQSA-N 288.373 0.453 0 40 CCAB Cc1ccc(-c2nnn(CC(=O)N3CCCC3)n2)o1 417247 GHKYJQWBRABBJP-UHFFFAOYSA-N 261.285 0.864 0 40 CCAB Cc1n(O)c2c3c(c(N=O)c(O)c2[n+]1[O-])[n+]([O-])c(C)n3O 9064995 BJQPPWCMUZKGDV-UHFFFAOYSA-N 295.211 0.058 0 40 CCAB C[C@H](C(=O)N1CCC[C@H]1Cn1cccn1)n1cncn1 71866412 HWRNIFXETVGNLK-NEPJUHHUSA-N 274.328 0.727 0 40 CCAB N=C(NC1=NC2=Nc3ccccc3C2=N1)N1CCOCC1 10339325 KJDUFPDWZWQQSC-UHFFFAOYSA-N 282.307 0.745 0 40 CCAB CN1CC[C@@H](C(=O)NC2CCN(C3CC3)CC2)CC1=O 44367146 PRQUJZJUUMGNPV-LLVKDONJSA-N 279.384 0.598 0 40 CCAB Cc1cc2n(n1)C[C@H](CN[C@H]1CCS(=O)(=O)C1)CN2 58298026 SOLIHLRKQAMULD-MNOVXSKESA-N 284.385 0.010 0 40 CCAB O=C(Nc1ncccn1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100134178 QMDVGAHLIPJCNF-MAUMQABQSA-N 261.237 0.069 0 40 CCAB in-vitro O=S(=O)(NC1CCNCC1)c1c(F)cccc1F 36286280 NJZCARMCXZPPDG-UHFFFAOYSA-N 276.308 0.995 0 40 CCAB Cn1c(C(=O)N[C@H]2CCS(=O)(=O)C2)cc2occc21 36357638 CQPNTTGKONPTCA-QMMMGPOBSA-N 282.321 0.688 0 40 CCAB NCCS(=O)(=O)N1CCN(c2ccccc2)CC1 11755716 OSGUGEUXXUDSCO-UHFFFAOYSA-N 269.370 0.097 0 40 CCAB O=C(Cn1nnn(-c2ccccc2)c1=O)Nc1ccon1 11751261 ABTPGBSPENLCSO-UHFFFAOYSA-N 286.251 0.056 0 40 CCAB Cn1c(CSCCc2ccccn2)cc(=O)n(C)c1=O 48447848 WRQNOIZBEGXKJU-UHFFFAOYSA-N 291.376 0.955 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)N[C@H](C)Cn2ccnc2)C1 65452721 TZKDWBKLCBLOBB-DGCLKSJQSA-N 293.371 0.582 0 40 CCAB CNC(=O)CN1C(=O)N(C)C2(CCC(C)CC2)C1=O 6849195 VVZKKQSDRDHZCQ-UHFFFAOYSA-N 267.329 0.575 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2cccc(C)n2)CC1 70016680 QVKSSGIRVYERJZ-ZDUSSCGKSA-N 277.368 0.919 0 40 CCAB C[C@H](C(=O)N1CCOCC1)N1CCC[C@@H]1Cn1cccn1 70003957 OLAMECBLWRKBRT-ZIAGYGMSSA-N 292.383 0.595 0 40 CCAB Cc1cnn([C@H](C)[C@@H](C)NCC(=O)N2CCO[C@H](C)C2)c1 69592264 SJFMNERLDTXCBT-MGPQQGTHSA-N 294.399 0.978 0 40 CCAB O=C1NCCN(CCn2cncn2)[C@@H]1c1cccs1 72800437 DHGKQENVBJGMLY-LLVKDONJSA-N 277.353 0.513 0 40 CCAB CC(C)OC(=O)[C@H](C)CNC(=O)c1ccc(=O)n(C)c1 72303037 NNUOEEROULOATJ-SNVBAGLBSA-N 280.324 0.703 0 40 CCAB O=C(N[C@@H]1CCSC1=O)c1ccc(-n2cccn2)nn1 75163892 YFESJLGWLCAGCX-SECBINFHSA-N 289.320 0.424 0 40 CCAB C[C@@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)C(=O)O 71335107 FHXOGYUHHBVBQN-MRVPVSSYSA-N 291.263 0.093 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)O[C@@H](C)C(=O)NC1CC1 39222989 WKBFKPJXAJWIRV-IUCAKERBSA-N 294.307 0.608 0 40 CCAB COC(=O)CN1CCN(C(=O)[C@H]2C[C@H]2C2CC2)CC1 195571288 LCHIHRYHFOFIRT-RYUDHWBXSA-N 266.341 0.350 0 40 CCAB COC[C@H]1CN(C(=O)c2cnccn2)Cc2cnn(C)c21 96060034 LRTQDYZMHLFEGB-LLVKDONJSA-N 287.323 0.596 0 40 CCAB CS(=O)(=O)NCCn1cnc2ccsc2c1=O 238870526 MUDUKRQLXWIAHV-UHFFFAOYSA-N 273.339 0.007 0 40 CCAB Fc1cnc(NC[C@H]2CO[C@@]3(CNCCOC3)C2)nc1 96240581 UKEIDCHBDSGIIJ-GXFFZTMASA-N 282.319 0.423 0 40 CCAB COCC(=O)N1CC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1 96047758 LSUXQVUWSFIVTA-RISCZKNCSA-N 292.339 0.295 0 40 CCAB CS(=O)(=O)c1cc(N2CCC[C@H](C(=O)O)C2)ncn1 96517226 YLFQMMYFSRUHQK-QMMMGPOBSA-N 285.325 0.181 0 40 CCAB O=C(c1cnccn1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 96069925 XKQNAQQPMQWQAQ-KBPBESRZSA-N 284.319 0.690 0 40 CCAB CNC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)Nc2cccnc2)C1 96253379 ICQNAVVETPNDAB-GRYCIOLGSA-N 290.323 0.449 0 40 CCAB CC(=O)N1CC[C@@]2(COCc3c(C)nc(N(C)C)nc32)C1 96244453 AOJQLIAEHBAYQR-HNNXBMFYSA-N 290.367 0.871 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccoc1 96184479 HFVAPAZUPVGMOP-NEPJUHHUSA-N 270.354 0.888 0 40 CCAB CCN1c2cc(C(=O)O)ccc2C(=O)CS1(=O)=O 96517032 XHXLABOPLMMION-UHFFFAOYSA-N 269.278 0.737 0 40 CCAB O=C1C[C@@H](N2C(=O)[C@@H]3CCCN3C2=O)CN1C1CC1 253420371 OETCRZNNDIILBA-ZJUUUORDSA-N 263.297 0.176 0 40 CCAB Cc1nc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)no1 361754108 DHALWOKOWZVOAF-LBPRGKRZSA-N 294.355 0.449 0 40 CCAB O=C(Nc1nc(C2CC2)cs1)[C@@H]1CNCCO1 43801474 FWZSSJUFJWPIOQ-VIFPVBQESA-N 253.327 0.947 0 40 CCAB COCCOc1cc(C(=O)NC[C@@H](C)O)ccn1 179842628 MZCKRPDBPLIUCZ-SECBINFHSA-N 254.286 0.217 0 40 CCAB Cn1nnc(NC(=S)NC(=O)/C=C/c2ccccc2)n1 558155 IUONDHHIZMHRDI-BQYQJAHWSA-N 288.336 0.737 0 40 CCAB Cn1cc(C(=O)N2CCN(CC(F)(F)F)CC2)nn1 289865742 GYZLYSCZSKKJEI-UHFFFAOYSA-N 277.250 0.135 0 40 CCAB O=C1CC(C[C@@H](O)[C@H]2CCCC[C@H]2O)CC(=O)N1 5049356 ZNHZJIRFHQDYLH-HBNTYKKESA-N 255.314 0.341 0 40 CCAB N[C@H]1N=C2N=CC(c3ccc(Cl)cc3)=N[C@@H]2C(=O)N1 14982034 VWXZQERYUWUOJS-CABZTGNLSA-N 275.699 0.353 0 40 CCAB O=c1n(Cc2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2C1 16481049 DOGNTWLOKKCSDT-TXEJJXNPSA-N 255.277 0.916 0 40 CCAB OCCCOCCCOCCCOCCCO 5520239 SSQYDJBBYFFAOG-UHFFFAOYSA-N 250.335 0.581 0 40 CCAB CCOC(=O)[C@]12CCC(=O)N1CC1(C2)OCCO1 2088617627 GWZXBHHHEHZYNM-LLVKDONJSA-N 255.270 0.058 0 40 CCAB C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)O 1576307 BZNDDHWTEVCBAD-NKWVEPMBSA-N 260.290 0.489 0 40 CCAB CCc1noc(CN2CCN(C(=O)C3CC3)CC2)n1 40489602 CQRLSIKNEOYYAC-UHFFFAOYSA-N 264.329 0.686 0 40 CCAB CCS(=O)(=O)N[C@@H](Cc1ccccc1)C(N)=O 51137598 XFEFKHCQYMRWMJ-JTQLQIEISA-N 256.327 0.022 0 40 CCAB CCCSc1nc2c(=O)n(C)c(=O)[nH]c2n1C 1593026 GKTIFGBGIWEICT-UHFFFAOYSA-N 254.315 0.462 0 40 CCAB CCOC(=O)NCCC(=O)N[C@@H](C)[C@H]1CCCO1 42484047 GRRXUTWENZDAJT-VHSXEESVSA-N 258.318 0.806 0 40 CCAB CN(C)c1nc(S(C)(=O)=O)nc2nc(Cl)[nH]c12 4429605 UPLCMAGRYUDPNG-UHFFFAOYSA-N 275.721 0.476 0 40 CCAB C[C@@H](Cc1ccco1)NC(=O)CC[C@@H]1NC(=O)NC1=O 97664536 BTAABAGHIIEOAS-WPRPVWTQSA-N 279.296 0.315 0 40 CCAB O=C1OCC/C1=C/NCCCN/C=C1/CCOC1=O 104158849 PFHXZJCFODGLEB-WGEIWTTOSA-N 266.297 0.217 0 40 CCAB CN(CC(=O)N(C)C)C[C@@H](O)c1ccc(F)cc1 58283238 MZAJXFDYMUQBSD-GFCCVEGCSA-N 254.305 0.879 0 40 CCAB O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]43)[C@H]2C1=O 100664084 QVKBNBWTDBEIPL-XPJZRHCESA-N 261.277 0.514 0 40 CCAB COCCNC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C 3386964 NIDXCCKQJTYUHI-UHFFFAOYSA-N 296.323 0.754 0 40 CCAB COc1cccc(CCNC(=O)C(=O)N2CCOCC2)c1 38725132 BKLUUYJMKTWVJV-UHFFFAOYSA-N 292.335 0.213 0 40 CCAB CN(Cc1ccccn1)C(=O)C1=NO[C@]2(CCCNC2)C1 306138310 RUSLGJSUCAFACM-OAHLLOKOSA-N 288.351 0.939 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1n2CCN1Cc1ccco1 4314859 XRXFQAMEUWDFGG-UHFFFAOYSA-N 287.279 0.037 0 40 CCAB Cc1noc(C)c1CC(=O)NC1CCS(=O)(=O)CC1 95952530 BJBUAGKFPFJHAV-UHFFFAOYSA-N 286.353 0.527 0 40 CCAB CN(C)CCCNC(=O)[C@H]1CCCN(c2ncccn2)C1 9420628 RMTUARKFQAPKDE-ZDUSSCGKSA-N 291.399 0.761 0 40 CCAB CCO[C@@H]1C[C@@H]1C(=O)N1CCC2(CC1)OCCO2 71955371 IVCLHERCECPOOC-WDEREUQCSA-N 255.314 0.777 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(C(=O)COCC2CC2)CC1 69929190 HPXITHCOHIZZOI-CQSZACIVSA-N 298.427 0.964 0 40 CCAB C[C@@H]1CCC[C@@H]1NC(=O)CCS(=O)(=O)N(C)C 97032184 DVBXCQURMINFCP-ZJUUUORDSA-N 262.375 0.573 0 40 CCAB COCC(=O)N1CC2(C[C@@H](COC)CCN2C)C1 306125139 CIAGQJISVDDNBJ-NSHDSACASA-N 256.346 0.202 0 40 CCAB C[C@@H](CNC(=O)N[C@H](C)Cn1ccnc1)N1CCOCC1 89900905 BRPGULQVYFJQBC-OLZOCXBDSA-N 295.387 0.292 0 40 CCAB NC[C@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217999914 MBMASDBMXQUWKW-MNOVXSKESA-N 275.757 0.823 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79418094 JJWLSECXRKHCBY-KBPBESRZSA-N 281.400 0.972 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(N)C(=O)O)cc1 217992086 MENMMGLXEVONCU-ONGXEEELSA-N 255.295 0.323 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(CN)C(=O)O)cc1 217988791 QSMLVMYYADFLRJ-PWSUYJOCSA-N 269.322 0.571 0 40 CCAB CN(C)C(=O)[C@H]1CN(CCc2ccccc2)CCN1C 72368697 AHWIPZWJBMUWDN-OAHLLOKOSA-N 275.396 0.933 0 40 CCAB CC(=O)N(C[C@H]1CCCN(C(=O)CN)C1)C1CC1 79417456 YYUCNDPUINLPKL-NSHDSACASA-N 253.346 0.195 0 40 CCAB COC(=O)[C@@H]1CS[C@@H](C(F)(F)F)CC(=O)N1 225806274 QLXVWELDXDGHRC-CRCLSJGQSA-N 257.233 0.712 0 40 CCAB COCCNC(=O)c1cc(N)ccc1NCCOC 225457552 BPARIKPVGNCYFF-UHFFFAOYSA-N 267.329 0.703 0 40 CCAB COC(=O)N1C[C@@H]2CCC(=O)C[C@@H]2C[C@H]1C(=O)O 80778276 RICCPAMKOBPCLO-XKSSXDPKSA-N 255.270 0.897 0 40 CCAB O=C([C@H]1[C@@H]2C[C@H]1N(C(=O)c1ccc[nH]1)C2)N1CCOCC1 96083457 OCIPEXUIBHZRCX-RTXFEEFZSA-N 289.335 0.334 0 40 CCAB CN(CC(F)(F)F)C(=O)CNC(=O)[C@@H]1CCCOC1 96423108 FGWBSZOCVSEQAB-MRVPVSSYSA-N 282.262 0.550 0 40 CCAB CCOc1ncnc2c1CCN(S(=O)(=O)C1CC1)CC2 96255629 KPAWEIRIQFAQKU-UHFFFAOYSA-N 297.380 0.768 0 40 CCAB Cc1ccc(NC(=O)CNC(=O)c2cc(C)nn2C)nc1 96192415 IXFJRTMZJDTIFD-UHFFFAOYSA-N 287.323 0.800 0 40 CCAB O=S(=O)(C1CCCC1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257289574 PZGWRNIHYRBMHU-CHWSQXEVSA-N 288.413 0.400 0 40 CCAB CS(=O)(=O)N1CC(c2n[nH]c3ncccc23)C1 257325844 WURKHGYIIOBSPV-UHFFFAOYSA-N 252.299 0.317 0 40 CCAB COCC[C@H](C)S(=O)(=O)N1CCC[C@H](CC(=O)O)C1 548243340 RQMQIBXXTUNHMR-WDEREUQCSA-N 293.385 0.928 0 40 CCAB O=C(c1cnccn1)N1CC[C@@H](Oc2ncc(F)cn2)C1 390827891 LRKHUNCCQBVXJQ-SNVBAGLBSA-N 289.270 0.699 0 40 CCAB Cc1cc(CN2CCN(c3ccc4nncn4n3)CC2)on1 69877154 UMUZFGDLONSCFI-UHFFFAOYSA-N 299.338 0.743 0 40 CCAB CCn1cc(C(=O)N2CC[C@@](C)(C(=O)OC)C2)cn1 83843392 UYJZNUSYESAYIF-CYBMUJFWSA-N 265.313 0.928 0 40 CCAB CC(=O)NCC1CCN(C(=O)c2ccc(C)[nH]c2=O)CC1 75120111 UZHVLGUPYVXFOK-UHFFFAOYSA-N 291.351 0.672 0 40 CCAB Cc1nnsc1C(=O)NCc1nn(C)c2c1COCC2 96103965 OOZGIOPSMQIFLW-UHFFFAOYSA-N 293.352 0.583 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CCc1ccccc1F 97162668 BZTLJTJKDZTANN-YPMHNXCESA-N 267.300 0.976 0 40 CCAB CCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 390366 FINMUABUQKHOIS-UHFFFAOYSA-N 291.355 0.444 0 40 CCAB Cc1cccc(C(=O)NCCn2cc(C(=O)O)nn2)n1 89695579 PGRLYCLJQPSLFV-UHFFFAOYSA-N 275.268 0.110 0 40 CCAB O=C(Cn1ncc2cccn2c1=O)OC[C@@H]1CCCO1 12156299 FQZUSMYBVLDIFS-NSHDSACASA-N 277.280 0.218 0 40 CCAB CC1(C)O[C@@H](CO)[C@@H]([C@@H]2OC(C)(C)O[C@@H]2CO)O1 14586394 FLXVQAMRSMZNMN-YNFQOJQRSA-N 262.302 0.011 0 40 CCAB CC(=O)N(C)[C@@H]1CCN(c2ccn3nccc3n2)C1 1888856653 RFHAAPXONMTDEB-LLVKDONJSA-N 259.313 0.786 0 40 CCAB Cc1cc(N2CCO[C@@H](C(=O)N3CCCC3)C2)ncn1 1889095477 KQNQJARJFJVSJH-GFCCVEGCSA-N 276.340 0.613 0 40 CCAB Cn1c(=O)cc(NCCCCCC(=O)O)[nH]c1=O 3158965 QARPSWGMQNHNKR-UHFFFAOYSA-N 255.274 0.131 0 40 CCAB COCCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2 5250975 ZXCZZNPPDOOUTO-UHFFFAOYSA-N 280.280 0.159 0 40 CCAB COC[C@](C)(CNC(=O)c1c(C)nn(C)c1C)OC 575612350 LUUPEGTVXKPZPJ-ZDUSSCGKSA-N 269.345 0.818 0 40 CCAB O=C(O)COc1cccc(/C=C2/N=C(S)NC2=O)c1 15011907 MGHWMLVJWLJMTL-WEVVVXLNSA-N 278.289 0.907 0 40 CCAB Cc1cccc(NC(=O)[C@H]2CCCN([C@@H](C)C(N)=O)C2)n1 47261116 ZNRUJUUVASJXKP-RYUDHWBXSA-N 290.367 0.914 0 40 CCAB COc1cccc(CCNS(=O)(=O)c2cnn(C)c2)c1 47497483 VTDGGCSQJAGVKL-UHFFFAOYSA-N 295.364 0.950 0 40 CCAB CN(C)c1cccc(C(=O)N2CCOC[C@@H](CO)C2)c1 77392588 IGHHCIQEWFBQLL-GFCCVEGCSA-N 278.352 0.834 0 40 CCAB O=C(NCCc1ccccn1)NC[C@@H]1CCS(=O)(=O)C1 47635082 DKJHRPZSRFWMLD-NSHDSACASA-N 297.380 0.358 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)CN2CSCC2=O)no1 78881146 SXPQZBSGLXETJW-VIFPVBQESA-N 296.352 0.574 0 40 CCAB Cc1cc(Cl)ccc1NC(=O)C(=O)NCCO 3060092 XNZFCTJMEMWSNA-UHFFFAOYSA-N 256.689 0.695 0 40 CCAB CNS(=O)(=O)c1ccccc1N1CCC(N)CC1 35062462 HWADIQFEUCDBGF-UHFFFAOYSA-N 269.370 0.522 0 40 CCAB O=C(Cn1ccccc1=O)N1CCC[C@@H](n2cncn2)C1 72234728 ALUDCOHLSDEOSH-GFCCVEGCSA-N 287.323 0.304 0 40 CCAB CCOc1ccc(C(=O)N(CC)[C@@H]2CC(=O)NC2=O)cc1 58202115 MLOKRUBQFHDPKV-GFCCVEGCSA-N 290.319 0.963 0 40 CCAB Cn1ccc(N[C@H](C(=O)NC(N)=O)c2ccccc2)n1 10754171 JBJJRZOKFMYCBK-NSHDSACASA-N 273.296 0.768 0 40 CCAB O=C(c1ccncc1)N1CCN([C@@H]2CCC[C@H]2O)CC1 84615053 SXJIEHSJBUMPBH-ZIAGYGMSSA-N 275.352 0.753 0 40 CCAB Cc1[nH]ncc1CNC[C@@H](O)CN1CCCCC1 97197313 YZGGNDGRPRHNLI-CYBMUJFWSA-N 252.362 0.655 0 40 CCAB O=C(CN1CCC[C@H](O)C1)NC(=O)NC1CCCCC1 39490626 ABOBMUXURUIASC-LBPRGKRZSA-N 283.372 0.602 0 40 CCAB O=C(N[C@@H]1CCc2nccn2C1)c1cnn2cccnc12 97197748 QSNCEPNVTDHCBH-SNVBAGLBSA-N 282.307 0.671 0 40 CCAB COc1ncnc2c1CN(c1cc(C)nc(N)n1)CC2 65479660 QCKCCMBSSIZUCU-UHFFFAOYSA-N 272.312 0.729 0 40 CCAB CN(C(=O)NCc1ccoc1)[C@H]1CCS(=O)(=O)C1 65443969 JYJHJOCQGDHKHD-JTQLQIEISA-N 272.326 0.608 0 40 CCAB O=C(c1ccncc1)N1CCN(c2ncccn2)CC1 6342932 YNDXXNRNOXPKBY-UHFFFAOYSA-N 269.308 0.834 0 40 CCAB CN1CC[C@H](C(=O)NC2CCN(CC3CC3)CC2)CC1=O 65538654 SJFWBUIKEJNWPT-ZDUSSCGKSA-N 293.411 0.845 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@H]1CCC(=O)N1)c1ccsc1 65590837 ZRLAXLBRRRHCJT-MNOVXSKESA-N 281.381 0.746 0 40 CCAB CC(C)[C@H](Sc1cccc[n+]1[O-])C(=O)NC(N)=O 5780102 FJFPDLNNQOYHSE-VIFPVBQESA-N 269.326 0.632 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NC[C@@H](C)c1ccccc1 408708207 VWUHPZNIKMIIOQ-DGCLKSJQSA-N 278.352 0.793 0 40 CCAB NC(=O)CCN1C(=O)N[C@]2(CCCc3sccc32)C1=O 7206147 YAYVAWJDRQRHIY-ZDUSSCGKSA-N 293.348 0.707 0 40 CCAB Cn1nnnc1SC[C@@H](O)COc1ccccc1 16363635 IUJOKUSBCQAOGV-VIFPVBQESA-N 266.326 0.742 0 40 CCAB CC(C)OCCC(=O)N1CCN(C[C@@H](C)O)CC1 71871208 NYPATRCTEWNCAN-GFCCVEGCSA-N 258.362 0.327 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)[C@@H]2CCCCO2)CCO1 91293303 FISXSSPMKLZEFM-ZJUUUORDSA-N 257.286 0.258 0 40 CCAB CS(=O)(=O)N[C@@H]1CC(=O)N(c2ccccc2Cl)C1 69770598 NAFAHFTWMQSYRT-MRVPVSSYSA-N 288.756 0.995 0 40 CCAB Cn1cc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1 69771638 HZFIPJMZUGSNLI-CYBMUJFWSA-N 294.399 0.585 0 40 CCAB NS(=O)(=O)CCN1CCO[C@@H](c2ccccc2)C1 69951767 KNADBBRNLFEUHM-GFCCVEGCSA-N 270.354 0.348 0 40 CCAB CCCCOC(=O)CSc1nnc(O)[nH]c1=O 8828570 UPMBNNFXQFESIN-UHFFFAOYSA-N 259.287 0.306 0 40 CCAB C[C@@H](C(=O)NCc1ccccc1)[S@@](=O)CCO 97046699 DZKYIPBONJMLGS-DYZYQPBXSA-N 255.339 0.432 0 40 CCAB CC(C)(C)NC(=O)NCCOC(=O)C1(O)CCCC1 95466579 HPWUVCSRZKWGMN-UHFFFAOYSA-N 272.345 0.932 0 40 CCAB CNC(=O)N1C[C@H]2[C@@H](C1)OCCN2Cc1ccccc1 98019323 PFXJTWJOKKXOPT-UONOGXRCSA-N 275.352 0.911 0 40 CCAB COC(=O)CS(=O)(=O)N(C)C(=O)OC(C)(C)C 953033993 AEDSZUVNEBIJDA-UHFFFAOYSA-N 267.303 0.356 0 40 CCAB C1C[C@H]2NCCN(CCCN3CCOCC3)[C@@H]2C1 218840300 ORVCYWITVZBLMC-ZIAGYGMSSA-N 253.390 0.535 0 40 CCAB Cc1ccc(C(=O)N2CCN3C(=O)NC[C@@H]3C2)cc1F 75106065 JBBKFLMBQPQLSD-LLVKDONJSA-N 277.299 0.984 0 40 CCAB O=S1(=O)C[C@@H](NC2CCCCCCC2)[C@@H](O)C1 37487419 PVTMPSBINJTCII-NEPJUHHUSA-N 261.387 0.847 0 40 CCAB O=C1CCSC[C@H](C(=O)NCCOc2ccccc2)N1 75171521 XLSYVRKCRFSLHG-GFCCVEGCSA-N 294.376 0.803 0 40 CCAB Nc1nc([C@H]2CCCN(c3cnccn3)C2)cc(=O)[nH]1 72380905 MSADDAXRAMOZQR-VIFPVBQESA-N 272.312 0.526 0 40 CCAB C[C@@H]1CCCCN1S(=O)(=O)N1CCCN(C)CC1 44910639 GPMPISDEWQZDCM-GFCCVEGCSA-N 275.418 0.743 0 40 CCAB CCN1C(=O)COc2ccc(S(=O)(=O)NC3CC3)cc21 227162088 JKUOLNXLLRHNGK-UHFFFAOYSA-N 296.348 0.873 0 40 CCAB CN(CCc1ccccc1)C[C@@H]1OC[C@H](N(C)C)[C@H]1O 514288732 ADNXJTNTYIYQRA-HRCADAONSA-N 278.396 0.851 0 40 CCAB biogenic,in-vitro Cn1cccc1C(=O)N1CCc2ccc(=O)[nH]c2CC1 96067720 QGRAASVEQUHFPF-UHFFFAOYSA-N 271.320 0.954 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CCCOC1 96403701 SGWUXKNYMLEMTB-KBPBESRZSA-N 288.347 0.852 0 40 CCAB CCOCC(=O)N1CC[C@H]2OCC[C@@]2(c2nc(C)no2)C1 96038748 IEASXHMKWAVCJZ-BXUZGUMPSA-N 295.339 0.674 0 40 CCAB N[C@H]1CCN(c2nccn(-c3cccc(F)c3)c2=O)C1 96530583 AHPAFDODUVCNAY-NSHDSACASA-N 274.299 0.909 0 40 CCAB O=C(c1ccc2nnnn2c1)N1CCN(CC2CC2)CC1 95411169 FROQWFRUVYUZAP-UHFFFAOYSA-N 286.339 0.292 0 40 CCAB CN1CCO[C@H](C(=O)Nc2ccccc2-n2ccnn2)C1 96496477 UQJKXCPSYQXYPZ-ZDUSSCGKSA-N 287.323 0.536 0 40 CCAB CCS(=O)(=O)[C@H](CO)C(=O)c1cccc(C)c1 96518819 WVSXHUSQBAGTTF-LLVKDONJSA-N 256.323 0.973 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)CN 242548821 LVATTWMCPHVLCD-IJLUTSLNSA-N 288.800 0.897 0 40 CCAB Cc1cccnc1C(=O)N1CCO[C@H](c2nccnc2N)C1 257219912 DIUUNAYVPPDINV-NSHDSACASA-N 299.334 0.976 0 40 CCAB CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1CCCC1)C2 604381839 REPVBKVWEIKANC-OAHLLOKOSA-N 293.411 0.546 0 40 CCAB biogenic,in-vitro Cc1cccc(OC[C@]2(O)COCCN(CC(=O)O)C2)c1 585269464 VLHKSBGXFOEFAA-OAHLLOKOSA-N 295.335 0.522 0 40 CCAB c1cnc(N2CCC[C@H](Nc3cncc4nnnn34)C2)nc1 69161070 MKCXJBFHTLRFDR-JTQLQIEISA-N 297.326 0.390 0 40 CCAB CN(CC(N)=O)C(=O)c1cc(Cl)c2c(c1)OCO2 60564908 AHERISVQGKCQJQ-UHFFFAOYSA-N 270.672 0.626 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@H]1COc2ccccc2C1 88375088 KLNYXRIGDQETMV-VXGBXAGGSA-N 291.303 0.550 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)CN1CCSC1=O 42513052 UPCAJTXXXIHYHI-SECBINFHSA-N 268.342 0.557 0 40 CCAB O=C(O)CN1CC[C@H](Oc2ccccc2F)C1=O 663219789 SJGGAMROKISOER-JTQLQIEISA-N 253.229 0.890 0 40 CCAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2nccs2)C1 13790373 KORBBFBFTOFFHN-QMMMGPOBSA-N 289.382 0.753 0 40 CCAB CSc1nc2ncc(C(=O)N3CCOCC3)c(C)n2n1 14608466 KXJRSLBVUJTOHI-UHFFFAOYSA-N 293.352 0.627 0 40 CCAB Cc1cccc(N(C=O)c2c(O)nc(N)[nH]c2=O)c1 17315244 VOGRAVXTNYGDIE-UHFFFAOYSA-N 260.253 0.661 0 40 CCAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc2c1OCO2 8091564 KUQHELYXGGZWLJ-FPYGCLRLSA-N 276.248 0.946 0 40 CCAB Cc1nc(N2C[C@@H](CO)[C@@H](CO)C2)c2ccncc2n1 1889102676 KFCHIXLDFGHZSX-PHIMTYICSA-N 274.324 0.370 0 40 CCAB CN(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 22606582 OJCZLFRHWUGDHM-UHFFFAOYSA-N 270.354 0.536 0 40 CCAB O=C(c1ccc(O)nn1)N1CCC[C@H](c2ccn[nH]2)C1 67756133 DWJDVSVDGIMVOA-VIFPVBQESA-N 273.296 0.925 0 40 CCAB CN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2C 1294729 JAQZLURVOGROGQ-GFCCVEGCSA-N 273.292 0.814 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)c1ccccn1 2055731748 RCZKDFONAJXUAM-SECBINFHSA-N 273.292 0.849 0 40 CCAB O=C(O)C1=C[C@H](c2ccc3c(c2)OCO3)n2ncnc2N1 100244256 VSRVPWZEONYJEP-SECBINFHSA-N 286.247 0.990 0 40 CCAB CN1CC(=O)N(CC(=O)Nc2ccc(C(=O)O)cc2)C1=O 37405266 USXKZIXJCKIBAS-UHFFFAOYSA-N 291.263 0.217 0 40 CCAB O=C1c2ccccc2C(=O)N1CCN1CCC(O)CC1 42367065 HXANTTQCFUDSOY-UHFFFAOYSA-N 274.320 0.739 0 40 CCAB C[C@H](CNC(=O)C(F)(F)F)NC(=O)C(F)(F)F 3160116 DNXURXDQCMRUFA-GSVOUGTGSA-N 266.141 0.732 0 40 CCAB COC(=O)c1ccc(C(=O)OC)c(N2C(=O)CCC2=O)c1 3175456 DDBQWOGFOLYPNK-UHFFFAOYSA-N 291.259 0.913 0 40 CCAB O=C(Cn1cnnn1)N1CCC[C@@H]1c1ccncc1 42752890 PIZSCWOBGHZXGC-LLVKDONJSA-N 258.285 0.432 0 40 CCAB O=C(Nc1ccc(O)cc1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100352332 PLPBLVNPQQLOAN-YFKTTZPYSA-N 275.260 0.985 0 40 CCAB CN1C(=O)C[C@@H](N2CCN(c3ccccc3O)CC2)C1=O 25048686 FGHLSTRQCVWXSE-GFCCVEGCSA-N 289.335 0.272 0 40 CCAB CNC(=O)CN1CCC(NC(=O)C[C@@H]2C=CCC2)CC1 25230836 XIDYFJCMNAIVEV-GFCCVEGCSA-N 279.384 0.669 0 40 CCAB COc1ncccc1C(=O)N[C@]1(C(=O)O)CCSC1 43510114 SVFURRXVSNEWFZ-GFCCVEGCSA-N 282.321 0.780 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2c2ncccn2)N1c1cncnc1 107800255 OMCRYFMLUFZETO-NWDGAFQWSA-N 282.307 0.651 0 40 CCAB O=C(c1cc(F)cc(F)c1)N1CCN(CCO)CC1 35107264 NAALOOWCWAFQRI-UHFFFAOYSA-N 270.279 0.715 0 40 CCAB CC(C)[C@H](C)NC(=O)C1CCN([C@@H](C)C(N)=O)CC1 58299146 RFFMKYHIWHETNA-QWRGUYRKSA-N 269.389 0.733 0 40 CCAB C[C@@H](C(=O)NC[C@H]1COc2ccccc2C1)S(C)(=O)=O 48173727 UEROTNOSBZKSKF-QWRGUYRKSA-N 297.376 0.787 0 40 CCAB C[C@@H](C(=O)NC[C@@H]1CCN(C2CC2)C1)n1cncn1 44934387 QSPFTOJLCGSHKU-QWRGUYRKSA-N 263.345 0.440 0 40 CCAB C[C@@H](CO)NC(=O)NCc1ccc(Cn2cncn2)cc1 44953943 VHMPQZKCODODQC-NSHDSACASA-N 289.339 0.506 0 40 CCAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)OCC(=O)N(C)C 10945559 HOMNWDXWGJHMLP-ZANVPECISA-N 279.292 0.846 0 40 CCAB CNC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1 28209375 ZGJFKDHJKDBUTH-LLVKDONJSA-N 296.348 0.421 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3C4C5[C@@]6(CC(C)(C)C[C@]516)[C@@H]2[C@@H]43 104291831 ORUGTCDEHZTCHZ-LXGZNFTNSA-N 285.347 0.756 0 40 CCAB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 20494525 CONQTGWZMFNOQU-LLVKDONJSA-N 291.417 0.373 0 40 CCAB CC(=O)N1CCC(NC(=O)CCCc2nc(C)no2)CC1 46760858 HYOXAUXYJIGECC-UHFFFAOYSA-N 294.355 0.828 0 40 CCAB CCCN(CC(=O)O)C(=O)[C@H]1CCCN(C(C)=O)C1 38020575 SACCPIHEYWBGCA-NSHDSACASA-N 270.329 0.568 0 40 CCAB Cn1nnnc1SCC(=O)NC(=O)Nc1ccccc1 15403087 PTXNFJICTYWJCS-UHFFFAOYSA-N 292.324 0.651 0 40 CCAB C[C@@]1(c2ccccc2)CC(=O)N(C[C@H](O)CO)C1=O 90281755 FNPAJTRANJRJFW-FZMZJTMJSA-N 263.293 0.056 0 40 CCAB CCN(C(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(OC)nc1 67655793 UKILUSWJEVEGPF-SNVBAGLBSA-N 298.364 0.878 0 40 CCAB O=C(CCn1[nH]c(=O)ccc1=O)NCc1ccc(F)cc1 7327601 DOBKVZURIMKSLI-UHFFFAOYSA-N 291.282 0.382 0 40 CCAB CC(C)[C@@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 16042769 WQAGSWMDHCGAIU-TYNCELHUSA-N 289.379 0.777 0 40 CCAB CN(C)C(=O)CSc1ccccc1C(=O)OCC(N)=O 7938747 NYTVIUNJIUHPLV-UHFFFAOYSA-N 296.348 0.509 0 40 CCAB CNS(=O)(=O)CC(=O)N(C)C[C@H](C)c1ccccc1 83606201 QZPQRPXGKCXURC-NSHDSACASA-N 284.381 0.798 0 40 CCAB C[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2CCC[C@H]2C1 96462239 WXTVZVKQSYHHBV-LPEHRKFASA-N 260.359 0.183 0 40 CCAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1nncs1 8394870 JIFGHOMMFKYYCG-ZCFIWIBFSA-N 266.282 0.888 0 40 CCAB Cc1cc(NC(=O)CN2CCc3cncnc3C2)on1 69490031 SJLMPRLQNXUDBI-UHFFFAOYSA-N 273.296 0.770 0 40 CCAB COC(=O)CNc1cccc(C(=O)N2CCC[C@@H](O)C2)c1 69420943 VQZFLSVUFXZCSK-CYBMUJFWSA-N 292.335 0.868 0 40 CCAB O=C1CC[C@@H](NC(=O)c2cccc(F)c2F)C(=O)N1 82271100 XSGIHDXJUOJKSR-MRVPVSSYSA-N 268.219 0.500 0 40 CCAB C[C@H](NC(=O)NCCC(=O)OC(C)(C)C)c1nncn1C 71921988 RGGXDLFFMIKGTN-VIFPVBQESA-N 297.359 0.907 0 40 CCAB CN(CC(=O)O)C(=O)Cc1ccc2c(c1)OCO2 82555439 JOKSGARLSLNWRP-UHFFFAOYSA-N 251.238 0.501 0 40 CCAB COc1cccc(C[C@H]2SC[C@@H](C(=O)O)NC2=O)c1 62712196 SLXQOXFPNBQNIZ-WDEREUQCSA-N 281.333 0.923 0 40 CCAB CCC[C@@](C)(NC(=O)c1ccc(=O)n(CC)n1)C(=O)O 95969838 FUNKCVCXKMMYRS-CYBMUJFWSA-N 281.312 0.636 0 40 CCAB CC(C)c1nc(S(=O)(=O)N(C)C[C@@H](O)C2CC2)c[nH]1 89891108 ILOYOUVUEKJYSK-SNVBAGLBSA-N 287.385 0.925 0 40 CCAB C[C@@H](NS(N)(=O)=O)c1ccc(-n2ccnc2)cc1 89904949 AOGZJMQWOHLKAY-SECBINFHSA-N 266.326 0.726 0 40 CCAB CC(=O)N(C)C1CCN(c2ncnc3n[nH]cc23)CC1 352783582 NGHOOKPOSNQNDX-UHFFFAOYSA-N 274.328 0.800 0 40 CCAB CCCCCNC(=O)C(=O)NC[C@@H]1CCCN1CC 408708314 XNDQSLXZIDRODU-LBPRGKRZSA-N 269.389 0.893 0 40 CCAB CCOC[C@@H](O)CN1CCC(NC(=O)C(C)C)CC1 79099705 SDQLLODYBQBFAC-ZDUSSCGKSA-N 272.389 0.620 0 40 CCAB Cc1cc(N2CCC[C@@H]2CCNS(C)(=O)=O)ncn1 72369037 DGYPZIQEXHPBDU-LLVKDONJSA-N 284.385 0.693 0 40 CCAB CN(C(=O)CN)[C@H]1CCN(C(=O)OC(C)(C)C)C1 79390798 RUDYSANJCHECHC-VIFPVBQESA-N 257.334 0.413 0 40 CCAB CCOCCN1CCN([C@@H]2C[C@H](C)OC2=O)CC1 69702160 IUWLYSBNRUIVKN-NWDGAFQWSA-N 256.346 0.345 0 40 CCAB CCCCS[C@H]1CS(=O)(=O)C[C@H]1NC=O 217407351 FQHYXCGGGGTMLQ-BDAKNGLRSA-N 251.373 0.431 0 40 CCAB NC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)cc1 36974150 BPSUEYBIKZDUFV-ZCRIDZFUSA-N 288.303 0.874 0 40 CCAB CCC(=O)Nc1nnc(S(=O)(=O)N[C@H](C)CC)s1 223853368 OPLODQAIHVIALN-ZCFIWIBFSA-N 292.386 0.963 0 40 CCAB CN(C)CC(=O)N1CCNC(=O)[C@H]1c1ccccc1F 225484544 WKDKXYLBAVGJAD-CYBMUJFWSA-N 279.315 0.387 0 40 CCAB COCCC(=O)N1CCN(C(=O)c2ccc(C)n2C)CC1 331045030 FYCMRVOHBCRALH-UHFFFAOYSA-N 293.367 0.654 0 40 CCAB CC(=O)Nc1nnc([C@@H](O)[C@@H](O)c2cccc(N)c2)s1 85399075 RRPQGGLNQGDPPS-UWVGGRQHSA-N 294.336 0.846 0 40 CCAB O=C(O)c1cn(C[C@@H](O)c2ccccc2F)nn1 96530906 OJOWZFIGOJQCJU-SNVBAGLBSA-N 251.217 0.849 0 40 CCAB CO[C@@H](C)Cn1cc(N2C[C@H](C(=O)O)CC2=O)cn1 96528905 FISPIWYMAZXNGD-DTWKUNHWSA-N 267.285 0.356 0 40 CCAB O=C1CO[C@]2(CNCCOC2)CN1c1ccccc1 96240233 FBCGCSBEUPPEGV-CQSZACIVSA-N 262.309 0.408 0 40 CCAB O=C(c1ccoc1)N1CCn2c(Cn3cncn3)cnc2C1 96087573 KTBFOWKYOUHZOO-UHFFFAOYSA-N 298.306 0.772 0 40 CCAB O=C1N[C@H](c2ccccc2)C12CCN(CCO)CC2 96244732 QUQAKLXMRZDCHE-CYBMUJFWSA-N 260.337 0.932 0 40 CCAB CC(=O)N1CCC[C@H](Cc2cc(C(N)=O)nc(C)n2)C1 257315451 VBKJBXVXTCOWJQ-LLVKDONJSA-N 276.340 0.685 0 40 CCAB Cc1c(O)c(=O)ccn1CCN1CCN(C)CC1 575410778 GYQOQWHUMHQFHP-UHFFFAOYSA-N 251.330 0.110 0 40 CCAB Cn1ccc(CN2C[C@H](c3ccccc3)[C@@H](O)[C@H]2CO)n1 585292481 JNFODYJCHLDMNQ-BZUAXINKSA-N 287.363 0.741 0 40 CCAB CC(C)CCC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29191287 VLYDJUFJVFWCOZ-LLVKDONJSA-N 276.402 0.963 0 40 CCAB CCNC(=O)NC(=O)CNc1cccc(C)c1C(N)=O 69387823 VYWPYSYYENGSNA-UHFFFAOYSA-N 278.312 0.352 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CCc2ccccc2)CCO1 43700422 YHPVKXYIDJQSQV-LBPRGKRZSA-N 263.293 0.931 0 40 CCAB C[C@H]1CCCCN1CCS(=O)(=O)CCC(N)=O 16484673 AWSTYSUPPJMJDM-JTQLQIEISA-N 262.375 0.151 0 40 CCAB C[C@H]1CN(CCNC(=O)c2ccc[nH]c2=O)C[C@H](C)O1 48546419 CACCUCAIKKQEDD-QWRGUYRKSA-N 279.340 0.214 0 40 CCAB CCCN(CC(=O)O)C(=O)NCc1c[nH]nc1C 42357672 FNNLGCPAYZLSRF-UHFFFAOYSA-N 254.290 0.724 0 40 CCAB COc1nn(C)cc1C(=O)NCc1cc(C2CC2)n(C)n1 96099291 FUCCCAZBCRBTAV-UHFFFAOYSA-N 289.339 0.970 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)c1ccc2c(c1)OCO2 88374531 TVTUIELWISYXHG-SECBINFHSA-N 279.248 0.341 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1 5020669 WKVLWXBEDYOYLD-RCWTZXSCSA-N 260.249 0.674 0 40 CCAB O=C(NCCc1nc(-c2cccnc2)n[nH]1)C1CC1 12114786 RSHVLCZGVVXQAF-UHFFFAOYSA-N 257.297 0.935 0 40 CCAB NS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1 13276877 SAYYNMKABHZJBV-UHFFFAOYSA-N 270.310 0.632 0 40 CCAB C[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccccc1 16789917 MPMQPTGUEQHLLA-MWLCHTKSSA-N 274.363 0.893 0 40 CCAB CCNS(=O)(=O)[C@@H]1CCN(c2cccc(C)n2)C1 158344332 QVWRMFNFSNHQGU-LLVKDONJSA-N 269.370 0.908 0 40 CCAB CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@@]12O 31161455 BWUOMAQMSRDZPZ-ILYYPIBPSA-N 282.336 0.379 0 40 CCAB biogenic,in-vitro C[C@@H](OC(=O)c1cc(Cl)ccc1O)C(=O)NC(N)=O 5746571 WDOMBSDGBSSWSV-RXMQYKEDSA-N 286.671 0.786 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2ncccc2F)CCO1 1889070264 KHTDPRPHHNIBJR-NSHDSACASA-N 265.288 0.705 0 40 CCAB CNC(=O)c1ccc(NC(=O)c2ccc[nH]c2=O)cc1 23204628 AIONLTCIGKWCIO-UHFFFAOYSA-N 271.276 0.987 0 40 CCAB O=C(O)c1ccc(=O)n([C@@H]2CCCCNC2=O)c1 257226993 FNDVYUKBIJKHHN-SECBINFHSA-N 250.254 0.388 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)c3cc[nH]c3)C[C@@H]21 1565550081 OSDOMJKRPMNDOT-STQMWFEESA-N 263.341 0.948 0 40 CCAB O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccnc1 974234 WKNCYRYHFFTYMO-MNOVXSKESA-N 266.322 0.227 0 40 CCAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O 17970590 ONQGDCDWHZJBRV-MPZDIEGVSA-N 299.282 0.916 0 40 CCAB O=C1[C@H](CN2CCOCC2)CCC[C@@H]1CN1CCOCC1 16958191 NKTBQZYCBJWBDL-GASCZTMLSA-N 296.411 0.636 0 40 CCAB CC(=O)NCCCNC(=O)c1ccc2c(c1)OCCO2 31242122 XMWGZXUGFSLFIG-UHFFFAOYSA-N 278.308 0.714 0 40 CCAB Cn1nnc(NC(=S)NC(=O)COc2ccccc2)n1 558159 DOCRMLQAOJTMBH-UHFFFAOYSA-N 292.324 0.102 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(Cc3ccco3)[C@H]2C1 2405061 MRPJLHKSWOSHIB-BDAKNGLRSA-N 272.351 0.135 0 40 CCAB Cc1cc(C)n2nc(S(=O)(=O)NC(C)(C)C)nc2n1 1446062 CEMVUMHWHDMLDQ-UHFFFAOYSA-N 283.357 0.818 0 40 CCAB Cc1ccc(N2C[C@H](CNS(C)(=O)=O)OC2=O)cc1 9136514 OANUXZHBCRCFCH-NSHDSACASA-N 284.337 0.869 0 40 CCAB COc1cccc([C@H]2C=C(C(=O)O)Nc3nnnn32)c1 100666225 DFBTVOPRVRRIAK-SNVBAGLBSA-N 273.252 0.665 0 40 CCAB O=c1c2c3n(nnc-2nn1-c1ccccc1)CCC3 3269759 CJVYYYQFYLMFGO-UHFFFAOYSA-N 253.265 0.875 0 40 CCAB CC(C)NC(=O)NCCNc1nnnn1-c1ccccc1 44975133 USCGODKKCWAHRK-UHFFFAOYSA-N 289.343 0.782 0 40 CCAB O=C([C@@H]1C[C@H](O)CN1)N1CCN(Cc2cccs2)CC1 37800864 HBWPNZVPYXZKCH-AAEUAGOBSA-N 295.408 0.115 0 40 CCAB O=C(NN1CCOCC1)[C@H]1[C@@H]2C=C[C@H](CC2)[C@H]1C(=O)O 102329580 FZGXONSIECFBAS-WISYIIOYSA-N 280.324 0.263 0 40 CCAB O=C(c1ccoc1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 72269140 JWODAVPFBABCBL-OLZOCXBDSA-N 264.325 0.951 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCO[C@@H](C)C1 10681887 FDNASRFYXFYHHL-ZETCQYMHSA-N 260.315 0.701 0 40 CCAB CCOC(=O)CCNS(=O)(=O)c1ccccc1 28245425 ZKUQMYDPWHJKFL-UHFFFAOYSA-N 257.311 0.918 0 40 CCAB C[C@H](C[S@@](C)=O)N(C)Cc1cc(=O)n2ccsc2n1 97109130 IIIIQEFQIJMOSN-HOGDKLEQSA-N 299.421 0.955 0 40 CCAB CC(=O)NCCNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 36685032 HPIMDKYSLLAQRG-TVQRCGJNSA-N 278.308 0.467 0 40 CCAB COCc1ccc(C(=O)NCCNS(C)(=O)=O)cc1 29681069 IDNLDFIWNHHOFT-UHFFFAOYSA-N 286.353 0.112 0 40 CCAB CCN(CC)CC1CCN(C(=O)Cn2cnnn2)CC1 48333378 VVFXGSLTNONIDJ-UHFFFAOYSA-N 280.376 0.254 0 40 CCAB CCn1c(Cn2nccc2C)nnc1SCC(N)=O 2779081 HVAWYXGMGVTTPO-UHFFFAOYSA-N 280.357 0.429 0 40 CCAB CC(C)[C@H](C(=O)N[C@H]1CCN(C(N)=O)C1)N1CCCCC1 114367161 HTIUNIRVJRUDRV-QWHCGFSZSA-N 296.415 0.766 0 40 CCAB O=C([C@H]1C[C@H]1[N+](=O)[O-])N1CCc2ccc(O)cc2C1 48575563 NZMOZZPFZIORLS-NWDGAFQWSA-N 262.265 0.942 0 40 CCAB COC(=O)CNC(=O)CCCC(=O)NC(C)(C)C 6186736 AIDCBMKMLBEJPM-UHFFFAOYSA-N 258.318 0.361 0 40 CCAB Cc1cccnc1NC(=O)NCCN1CCOCC1 65434621 UJRGSXYQBVCKEW-UHFFFAOYSA-N 264.329 0.844 0 40 CCAB CCNC(=S)NNS(=O)(=O)c1ccc(C)cc1 5716156 SBGARISWHUMYGG-UHFFFAOYSA-N 273.383 0.672 0 40 CCAB CCN1CCC[C@H](NS(=O)(=O)c2cnn(CC)c2)C1 66912733 GLKSLJIQFDNUBK-NSHDSACASA-N 286.401 0.666 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccs1 7533694 YQLFDWDDPWHWLB-ZCFIWIBFSA-N 256.283 0.749 0 40 CCAB COCCN(CCOC)c1ncnc2c1cnn2C 9531848 AKNQKQCAPOHGIH-UHFFFAOYSA-N 265.317 0.463 0 40 CCAB CNc1snc(C)c1C(=O)OCC(=O)NC1CC1 16973457 IUNNWBDPUCXOTO-UHFFFAOYSA-N 269.326 0.929 0 40 CCAB CC[C@H](C)NC(=O)N1CCCC[C@H]1CNS(C)(=O)=O 69350411 SUALTMSNFRVGOE-QWRGUYRKSA-N 291.417 0.898 0 40 CCAB COC(=O)[C@H](C)CN(C)S(=O)(=O)c1cnc(C)[nH]1 70420562 SSUAZXWKUKVWFC-SSDOTTSWSA-N 275.330 0.148 0 40 CCAB CNC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 9645782 BKUPCUJEWRGFIL-LLVKDONJSA-N 295.364 0.496 0 40 CCAB CCc1nc(CN(C)CC2CCN(CCO)CC2)no1 69948983 KAXUYOCBFZUILQ-UHFFFAOYSA-N 282.388 0.768 0 40 CCAB COc1cccc(-n2c(=O)[nH]c(=O)c3sc(N)nc32)c1 8733314 NSKYCIMRPCONRU-UHFFFAOYSA-N 290.304 0.726 0 40 CCAB CN1CCO[C@@H](C(=O)N(C)c2ccc3c(c2)CCO3)C1 95415972 KRTFSPOEFRXLES-CQSZACIVSA-N 276.336 0.915 0 40 CCAB O=C(Nc1ccc(-n2cccn2)nc1)[C@@H]1COCCN1 88358679 DEZRHFFLENODKI-NSHDSACASA-N 273.296 0.194 0 40 CCAB COC[C@H](NC(=O)Cc1ccccc1C)C(N)=O 89378192 XVSOBUCGOBRPRQ-NSHDSACASA-N 250.298 0.154 0 40 CCAB O=C(C[C@@H](C(=O)O)N1CCNCC1)Nc1ccc(F)cc1 22592561 VNNHEKIDNNGECS-LBPRGKRZSA-N 295.314 0.513 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)NCc1ccccn1 409380304 BRGRZDINQTWJAJ-BLTAXRJOSA-N 288.303 0.742 0 40 CCAB CCOC(=O)[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218248238 UBFDHNFSAITZBH-OBJOEFQTSA-N 297.376 0.766 0 40 CCAB Nc1nn(CC(=O)O)cc1I 72339461 QXGSREWHCSJEGQ-UHFFFAOYSA-N 267.026 0.155 0 40 CCAB COc1cccc(O[C@@H](C)C(=O)N2CCN(C=O)CC2)c1 38771212 YXMRLTLGVGRWFB-LBPRGKRZSA-N 292.335 0.763 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1c1nc(C)cc(C)n1 72369197 VFXYSGKHRMRJKB-CYBMUJFWSA-N 291.399 0.738 0 40 CCAB O=C(CCN1C(=O)CC2(CCCC2)C1=O)N1CCOCC1 85431190 NNLIQQUFLHNHDE-UHFFFAOYSA-N 294.351 0.555 0 40 CCAB COc1ccc(OCc2ncc(CC(=O)O)c(=O)[nH]2)cc1 49468629 UCYVVXKTPYPRQL-UHFFFAOYSA-N 290.275 0.985 0 40 CCAB CN(C)C[C@H]1CN(S(=O)(=O)C2CC2)Cc2nccn2C1 96188270 ONJFZGOBOILWPW-LLVKDONJSA-N 298.412 0.369 0 40 CCAB Cn1nccc1C(=O)N[C@H](C(N)=O)c1ccc(F)cc1 97380161 HEMIQHMQPBPKAB-NSHDSACASA-N 276.271 0.516 0 40 CCAB CN(C)C(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccc(F)cc1 96181695 UHGPNSOSXONHTP-OLZOCXBDSA-N 280.299 0.812 0 40 CCAB NC(=O)N1CC[C@@]2(CCN(c3cccnc3)C2=O)C1 96159535 BPSPQSASMBUDJP-CYBMUJFWSA-N 260.297 0.589 0 40 CCAB CN(C)[C@@H]1CN(S(=O)(=O)c2ccccc2)[C@@H]2COC[C@H]12 96185119 IBMWQFGFEQIVST-MGPQQGTHSA-N 296.392 0.636 0 40 CCAB CC(C)NC(=O)[C@H]1CN(C2CCOCC2)Cc2ccnn21 248027080 WHHICVBAJVFCIV-CQSZACIVSA-N 292.383 0.943 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ocnc2C)Cc2ccnn21 248025099 KAMDIWZLOZKQCE-JTQLQIEISA-N 289.295 0.123 0 40 CCAB CS(=O)(=O)N1CC(c2nc(-c3ccco3)no2)C1 96024310 FDHQYMATXRNEDF-UHFFFAOYSA-N 269.282 0.688 0 40 CCAB Cc1cc(=O)n(CCNS(=O)(=O)c2ccccc2)cn1 90592408 MCLKLLGFNDOLMU-UHFFFAOYSA-N 293.348 0.530 0 40 CCAB O=C(C[C@H]1CN(Cc2cncnc2)C[C@@H]1O)N1CCCC1 585276519 PLDBBTPUTYRMHX-KBPBESRZSA-N 290.367 0.282 0 40 CCAB CC(C)NC(=O)c1nc2c(o1)CCN(CC(=O)N(C)C)C2 585112401 PKRCGARKFJYLBY-UHFFFAOYSA-N 294.355 0.259 0 40 CCAB NC(=O)CN1CCC[C@H](COc2ncccn2)C1 1775995284 MBSQVSVOCHQBBH-JTQLQIEISA-N 250.302 0.053 0 40 CCAB Cn1cc(C(=O)Nc2ccc3c(c2)C(=O)NC3)cn1 60216891 CSMKXHVCSOAQRH-UHFFFAOYSA-N 256.265 0.916 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CCCN[C@@H]1C 91496864 ZJBXYRJMJXBJBU-GMSGAONNSA-N 272.374 0.445 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)c2ccccn2)C1 96364874 XJSVDNVPOXYXGK-SECBINFHSA-N 254.311 0.341 0 40 CCAB CCN(CCO)C(=O)C1CCN(C(=O)N2CCCC2)CC1 97334727 VXOBANPVAKMWQU-UHFFFAOYSA-N 297.399 0.755 0 40 CCAB COC[C@H](NC(=O)c1cccc(Cl)c1F)C(N)=O 89378462 KHLJGCOCWRPBCP-QMMMGPOBSA-N 274.679 0.709 0 40 CCAB Cc1nc(CN2CCS(=O)(=O)CC2)sc1C 88595455 UPGNREABYNGOLU-UHFFFAOYSA-N 260.384 0.990 0 40 CCAB CNC(=O)CCN1CC(=O)N(C(C)C)C(C)(C)C1 96441620 YYGKJRAASZDZLW-UHFFFAOYSA-N 255.362 0.454 0 40 CCAB O=C(N[C@@H]1CCSC1=O)c1cc2c(nn1)CCC2 1888847470 HNIRALHJOFBULZ-SECBINFHSA-N 263.322 0.727 0 40 CCAB O=C(O)c1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)C2)cc1 5338086 KMUNTNQLSBTDRV-UHFFFAOYSA-N 298.276 0.713 0 40 CCAB Cn1c(=O)c2[nH]c([C@@H]3C[C@H]4CC[C@@H]3C4)nc2n(C)c1=O 17380911 UZJCKVSZSVKARK-DJLDLDEBSA-N 274.324 0.864 0 40 CCAB O=C(CCOc1cccc(F)c1)N[C@H]1CCCNC1=O 19294259 FMBOVQCXTKVRLX-LBPRGKRZSA-N 280.299 0.989 0 40 CCAB CCN1C[C@H](C(=O)N2CCC[C@H](CN(C)C)C2)CC1=O 19526886 OEANJVVGOIDQSI-CHWSQXEVSA-N 281.400 0.655 0 40 CCAB CC(C)(C)NC(=O)[C@@H]1CCN([C@H]2CCCNC2=O)C1 1889070561 ZFOVEUXCMDAVRD-MNOVXSKESA-N 267.373 0.502 0 40 CCAB O=C([C@@H]1CN(c2ncc(F)cn2)CCO1)N1CCCC1 1889095452 GPRMSLSRAGMVAR-NSHDSACASA-N 280.303 0.443 0 40 CCAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)CC2CC2)C1 2055771652 PEHXGYOUROVAEI-HNNXBMFYSA-N 290.367 0.747 0 40 CCAB Cc1ccccc1OCCCN1CCO[C@H](C(N)=O)C1 51102532 LTTZTYAHUMNNLS-AWEZNQCLSA-N 278.352 0.950 0 40 CCAB COc1ccc(C(=O)NCCN2CCOCC2)cc1 20248115 DBYAOOGBLOIWCV-UHFFFAOYSA-N 264.325 0.757 0 40 CCAB COc1ccc(COC[C@@H](O)CN2CCNC(=O)C2)cc1 40459121 GIHGXKKFVBAMCL-ZDUSSCGKSA-N 294.351 0.005 0 40 CCAB CCc1nnnn1CC(=O)Nc1cc(OC)cc(OC)c1 40556308 OEVDBEMKKYERRH-UHFFFAOYSA-N 291.311 0.891 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N(C)CC(=O)NC(C)(C)C 32914255 GUQFEANDGHQLGB-MNOVXSKESA-N 297.399 0.522 0 40 CCAB Cc1cc(O)n2nc(CC(=O)NCc3cccnc3)nc2n1 102728185 XBVGAKRGJKJSIJ-UHFFFAOYSA-N 298.306 0.392 0 40 CCAB COc1ccccc1S(=O)(=O)NC[C@@H]1CCCN1 53254777 TXRVJNCZYQSTNA-JTQLQIEISA-N 270.354 0.726 0 40 CCAB CCOC(=O)CNC(=O)c1c(C)oc2nc[nH]c(=O)c12 37564434 DFNYOEJBSOBOMZ-UHFFFAOYSA-N 279.252 0.117 0 40 CCAB COC[C@@H](C(=O)OC)[C@@](O)(c1nccn1C)C(F)(F)F 12520171 DTZGRHKECFYGPL-OIBJUYFYSA-N 296.245 0.606 0 40 CCAB C[C@@H](NCCCS(N)(=O)=O)[C@@H](C)n1cccn1 78789642 BLKGFFWQBGQNPE-NXEZZACHSA-N 260.363 0.101 0 40 CCAB COc1cccc(C(=O)N[C@H]2CCN(C)C2=O)c1OC 78845176 PHIJGLONATWOAJ-JTQLQIEISA-N 278.308 0.664 0 40 CCAB CC(=O)CC(=O)OCCCCOC(=O)CC(C)=O 2149434 IHSFHIUGYHMYNR-UHFFFAOYSA-N 258.270 0.811 0 40 CCAB CC[C@H](C)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 23389817 ZIWIBFIYUHCWCS-QMMMGPOBSA-N 292.382 0.411 0 40 CCAB CCO[C@H]1O[C@H]2[C@@H]3CO[C@@](SC)(O3)O[C@@H]2[C@@H]1OC 4933648 ZSHAELXJHFHWNR-LSGFFFPISA-N 278.326 0.551 0 40 CCAB CC[C@H](C)NC(=O)C(=O)NCc1ccc2c(c1)OCO2 6355989 AGNDDLYJHOEBDP-VIFPVBQESA-N 278.308 0.946 0 40 CCAB Cc1ccc(OCC(=O)N2CCO[C@@H](C(=O)O)C2)cc1 43702252 CYLFXMNEZPEBDC-GFCCVEGCSA-N 279.292 0.686 0 40 CCAB Cc1ccc(S(=O)(=O)CCC(=O)NC(N)=O)cc1 44947304 DJKOFRICBSLWRE-UHFFFAOYSA-N 270.310 0.354 0 40 CCAB CN1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)CC1 2379735 UOVMFIQDEOSINK-KXNHARMFSA-N 264.325 0.283 0 40 CCAB COc1cccc(CNCCNCCO)c1OC 22075970 WVIGYDDKPZAEEJ-UHFFFAOYSA-N 254.330 0.375 0 40 CCAB Cc1ncc(CN(C)C(=O)C[C@@H]2NC(=O)NC2=O)s1 49091933 VRERUPDKRRWHSI-QMMMGPOBSA-N 282.325 0.008 0 40 CCAB CC1(C)OC[C@@H]([C@H](O)[C@@H](O)[C@@H]2COC(C)(C)O2)O1 13408949 ODYBCPSCYHAGHA-XKNYDFJKSA-N 262.302 0.011 0 40 CCAB O=C(O[C@@H]1CCCNC1=O)c1cccc2c1OCCO2 95425611 WVHRYFXLJYHHFN-LLVKDONJSA-N 277.276 0.893 0 40 CCAB COC(=O)CC[C@@H](NC(=O)c1cccs1)C(=O)OC 14162540 BSSPBKLIBLJAJS-MRVPVSSYSA-N 285.321 0.973 0 40 CCAB COC(=O)CNC(=O)CCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 4600126 OKHUZOIMEIFBIX-QJPTWQEYSA-N 298.383 0.997 0 40 CCAB N=C1NC(=O)[C@@H](CC(=O)NC2CCCCC2)S1 15481682 ZRCSYEWWILVEGF-MRVPVSSYSA-N 255.343 0.992 0 40 CCAB O=c1cc(N2CCN(CCO)CC2)c2ccccc2o1 68706601 IWJFWARBPFRNLT-UHFFFAOYSA-N 274.320 0.907 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)NCC(C)(C)C 176157558 TZUQUOWDUBHMEO-UHFFFAOYSA-N 250.364 0.430 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NCCc1ccc(F)cc1 8274857 ILIVZPLZSNNNTM-UHFFFAOYSA-N 291.282 0.035 0 40 CCAB Cc1ncc2c(n1)CN(CCS(C)(=O)=O)CC2 71876876 JRUDBJGCYGKYAO-UHFFFAOYSA-N 255.343 0.188 0 40 CCAB COC(=O)[C@H](C)N1CCN(Cc2cc(C)on2)CC1 69417133 BNMCZTZTZWTLFV-NSHDSACASA-N 267.329 0.662 0 40 CCAB COCCNC(=O)CN1CCC[C@H]1c1cnn(C)c1 69703847 JBYXIVQNSOPHBF-LBPRGKRZSA-N 266.345 0.320 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1COc2ccccc2O1 88374593 SOFDWYZHMPYOHK-CABZTGNLSA-N 293.275 0.138 0 40 CCAB CCc1nccn1CC(=O)N[C@H]1CCSC1=O 95990957 KDEPWIZHMQOWHD-QMMMGPOBSA-N 253.327 0.594 0 40 CCAB CCN(C)S(=O)(=O)NC(=O)[C@@H](C)OCCC(C)C 72305070 LMOVKSKJHFYHHW-SNVBAGLBSA-N 280.390 0.750 0 40 CCAB CS(=O)(=O)N(c1ccc(Cl)cn1)S(C)(=O)=O 64220168 PTPJLSYCTYKYAF-UHFFFAOYSA-N 284.746 0.461 0 40 CCAB CN1CCn2c(-c3cnn(C)c3)cnc2C12CCNCC2 306140420 UTGXYICYIFZUNV-UHFFFAOYSA-N 286.383 0.808 0 40 CCAB CCCN1CC[C@@H]2NC(=O)C(C(=O)OC)=C[C@@H]2C1 72415079 GEVVZRAVWXQQDW-KOLCDFICSA-N 252.314 0.316 0 40 CCAB Cc1nnc(NC(=O)N[C@H]2CCS(=O)(=O)C2)s1 43407784 WTZCHBNSDKKGKC-LURJTMIESA-N 276.343 0.155 0 40 CCAB CNC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44899910 WTDKQORXDZGYAR-UHFFFAOYSA-N 282.365 0.972 0 40 CCAB COC(=O)[C@H](C)NS(=O)(=O)c1ccc(N)cc1 49351648 XQLYVESJDANPKW-ZETCQYMHSA-N 258.299 0.109 0 40 CCAB COC(=O)[C@@H]1CC(=O)N(c2ccc(OC)c(N)c2)C1 45952987 NACCMWIVWPEEQU-MRVPVSSYSA-N 264.281 0.803 0 40 CCAB CN1CC2(CCN(c3ncc(F)cn3)CC2)C1=O 96202801 YRAUUDKEHIMIMC-UHFFFAOYSA-N 250.277 0.674 0 40 CCAB CCC(N)(CC)CNS(=O)(=O)c1cn(C)cn1 95431204 BOKUXMNUMZIHBZ-UHFFFAOYSA-N 260.363 0.216 0 40 CCAB O=C(O)CN1CCN(Cc2ccccc2Cl)C(=O)C1=O 96517270 TVLFJUQYNJXVLU-UHFFFAOYSA-N 296.710 0.595 0 40 CCAB CN1CCN(Cc2cc(F)ccc2F)C[C@H](C(N)=O)C1 257306512 SUNODOTUHWJBQI-LLVKDONJSA-N 283.322 0.814 0 40 CCAB O=C(CC1CC1)NC[C@]1(O)CCCN(c2ncccn2)C1 257311578 UKDQVWMIGYGKOY-OAHLLOKOSA-N 290.367 0.724 0 40 CCAB COC[C@@H]1CCn2nccc2CN1CC(=O)N(C)C 585097480 MFYABEIICADLPC-LBPRGKRZSA-N 266.345 0.192 0 40 CCAB CN(C)c1ccnc(C(=O)N=c2[nH]nc(C3CC3)n2C)c1 585113390 ZCLVQCMKMLLVCA-UHFFFAOYSA-N 286.339 0.828 0 40 CCAB CCN1C[C@H](C(=O)N(CC)CC(=O)NC(C)(C)C)CC1=O 46141774 AMFGBXPARZRGEB-LLVKDONJSA-N 297.399 0.618 0 40 CCAB C[C@H](CS(=O)(=O)c1ccc(N)cc1)N1CCOCC1 19868906 DMZXTLZMNAGWHI-LLVKDONJSA-N 284.381 0.763 0 40 CCAB CC(C)(C)C(=O)COC(=O)CN1CCCS1(=O)=O 61508096 QMDXDGGMPOROGQ-UHFFFAOYSA-N 277.342 0.180 0 40 CCAB COC(=O)[C@H]1CN(CCN2CCC(C)CC2)CCO1 95426436 YBFWWVKEPBDUJE-CYBMUJFWSA-N 270.373 0.592 0 40 CCAB CN1CC[C@@H](N(C)C(=O)Cc2ccccc2O)C1=O 96415656 JZEGYWLWMHRPQD-LLVKDONJSA-N 262.309 0.624 0 40 CCAB O=C(Cn1cc(Br)cn1)N1CCNCC1 12394259 WJKNNFVIALXSHN-UHFFFAOYSA-N 273.134 0.077 0 40 CCAB Cn1nccc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O 13655872 FYISSDWMVBDPGW-UHFFFAOYSA-N 270.248 0.556 0 40 CCAB CCn1cncc1C(=O)N1CCC[C@](C)(C(=O)NC)C1 19746675 UGIHJVHWMBTMOT-AWEZNQCLSA-N 278.356 0.891 0 40 CCAB COc1cccc(S(=O)(=O)NCC(=O)N2CCCC2)c1 387226 OORRZWIXSPJFJL-UHFFFAOYSA-N 298.364 0.596 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@H]2C(=O)N(C)C)on1 25437410 IDKVHIAKHIRKPU-JTQLQIEISA-N 280.328 0.474 0 40 CCAB COc1cnc(O[C@H]2CCN(CC(=O)NC(C)C)C2)nc1 2087045672 IBBHCQFUPLXELV-NSHDSACASA-N 294.355 0.463 0 40 CCAB CC(C)N(C)CC(=O)N1CCc2ncnc(O)c2CC1 1565555316 GEABFNVNEGBRQB-UHFFFAOYSA-N 278.356 0.450 0 40 CCAB CN1CCN(NC(=O)C(=O)Nc2cc(F)ccc2F)CC1 9979774 BEGWCYTVHXBEBQ-UHFFFAOYSA-N 298.293 0.182 0 40 CCAB CNC(=O)Cn1nc(C)c2cnn(-c3ccccc3)c2c1=O 12228057 LDEMUQULTRFASJ-UHFFFAOYSA-N 297.318 0.637 0 40 CCAB Cc1cccc(CS(=O)(=O)N2CC(n3ccnn3)C2)c1 375774787 CAEHCYZRMBESSS-UHFFFAOYSA-N 292.364 0.973 0 40 CCAB COCCNS(=O)(=O)c1ccc2c(c1)CCO2 40485739 JUEZUFOKLZXUEC-UHFFFAOYSA-N 257.311 0.546 0 40 CCAB O=C(NCCN1CCCCCC1)c1ccc(=O)[nH]c1 40433055 JUBARRCOCLXPSF-UHFFFAOYSA-N 263.341 0.981 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)[C@@H]1CCS(=O)(=O)C1 40510223 ATMWSZYQMAHPHP-NXEZZACHSA-N 271.338 0.762 0 40 CCAB CN1C[C@@H](C(=O)NCCc2ccc3c(c2)OCO3)CC1=O 40508533 LPEZEEQKZNKXQM-NSHDSACASA-N 290.319 0.552 0 40 CCAB O=c1c(NCCCO)c(NCc2ccncc2)c1=O 101697948 WDOBCCPYOUJANE-UHFFFAOYSA-N 261.281 0.084 0 40 CCAB CN(C(=O)c1cc(C2CC2)on1)[C@H]1CCS(=O)(=O)C1 41452792 SPCXHGMSXKCFRR-VIFPVBQESA-N 284.337 0.811 0 40 CCAB COc1cc(C(=O)Nc2nnn(C)n2)cc(OC)c1OC 531797 CDGBINOFUYSZAZ-UHFFFAOYSA-N 293.283 0.488 0 40 CCAB Nc1nonc1-c1noc(NCc2cccnc2)n1 12374825 HBLPXUAYSXHIQO-UHFFFAOYSA-N 259.229 0.709 0 40 CCAB CCOC(=O)c1c(S(C)(=O)=O)nn2c(C)cc(C)nc12 12398480 PYFWNYNHIMAAIQ-UHFFFAOYSA-N 297.336 0.926 0 40 CCAB C[C@@H]1[C@@H](C(=O)O)CCN1S(=O)(=O)N1CCCC1 92921238 DPYQKIHCWRFPHW-BDAKNGLRSA-N 262.331 0.122 0 40 CCAB CC1(C)[C@]2(C(=O)N3CCOCC3)CC[C@@]1(C)C(=O)O2 204624 GLDCHMIAEARYRD-UONOGXRCSA-N 267.325 0.967 0 40 CCAB CS(=O)(=O)N1CCc2c(ccc(C(=O)O)c2N)C1 54474800 XCNILEWTJOBRDG-UHFFFAOYSA-N 270.310 0.285 0 40 CCAB in-vitro COc1cc(C[C@@H](NC(C)=O)C(=O)O)ccc1OC(C)=O 3850376 UNTWIFHZHXQSFE-LLVKDONJSA-N 295.291 0.752 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](Nc2ccc3c(c2)OCCO3)C1 1292798 UKLUNLFRJFPYCX-UWVGGRQHSA-N 285.321 0.028 0 40 CCAB CCC[C@H]1NC(=O)N(Cc2nsc(N(C)C)n2)C1=O 84740558 DEWRHVFFYIYMPG-SSDOTTSWSA-N 283.357 0.825 0 40 CCAB C[C@@H]1Cc2cc(C(=O)OCCO)ccc2N1S(C)(=O)=O 84718084 VAGVXJVQVJJZPG-SECBINFHSA-N 299.348 0.546 0 40 CCAB CN1CCO[C@H](C(=O)N2CC[C@@H]3CC[C@@H](C2)N3C)C1 102702265 FGCACGOHKAUXST-AVGNSLFASA-N 267.373 0.012 0 40 CCAB CCOC(=O)[C@H]1[C@H]2NC(=O)N[C@H]1c1ccccc1O2 103547407 XEBXPQKHMZPMGJ-VWYCJHECSA-N 262.265 0.938 0 40 CCAB CC[C@H]1CCCCN1S(=O)(=O)N1CCOCC1 44896091 VJEJMMPMBWVAPR-NSHDSACASA-N 262.375 0.828 0 40 CCAB O=C(O)c1cc(Br)cnc1OCCO 50042639 WUPKVRHKMICNQL-UHFFFAOYSA-N 262.059 0.913 0 40 CCAB Cn1ccnc(NC(=O)N2CCN(CC3CC3)CC2)c1=O 97113826 RHBXELANDRYVAI-UHFFFAOYSA-N 291.355 0.340 0 40 CCAB COc1ccc(C(=O)NCCN2CCOCC2)cc1OC 19732882 NGZWQILSWMJPKG-UHFFFAOYSA-N 294.351 0.766 0 40 CCAB NC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1 14112847 WMEISCIGKYWHBL-UHFFFAOYSA-N 264.253 0.119 0 40 CCAB O=C(Cn1c(=O)oc2ccccc21)O[C@H]1CCOC1=O 4884517 TVGKWEBAAAEJHQ-JTQLQIEISA-N 277.232 0.453 0 40 CCAB COC(=O)c1ccc(C(=O)NC2CCNCC2)cc1 67800770 FRUZKDQGBUXUHY-UHFFFAOYSA-N 262.309 0.955 0 40 CCAB Cc1ccc(C(=O)NCCNC(=O)c2ccn[nH]2)s1 97236380 NEGNQHVBHQJUBT-UHFFFAOYSA-N 278.337 0.939 0 40 CCAB N[C@H]1CC[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 91544577 PWJMMHADEKKKLT-KBPBESRZSA-N 288.395 0.853 0 40 CCAB O=C(CN1CCC[C@H]1Cn1cncn1)Nc1cccnc1 69621700 ILMZUMPSYASFNM-ZDUSSCGKSA-N 286.339 0.776 0 40 CCAB C[C@@H](O)CN1CCN(Cc2ncc(Cl)n2C)CC1 69652177 NDHXUNUQRQAVKE-SNVBAGLBSA-N 272.780 0.572 0 40 CCAB CN(CN1C[C@H](c2ccccc2)CC1=O)S(C)(=O)=O 8775356 YOVRQBWIQYUGBD-GFCCVEGCSA-N 282.365 0.851 0 40 CCAB COCCN(CCOC)C(=O)Nc1cc(OC)ncn1 95446343 GWORSXFDEUXQAH-UHFFFAOYSA-N 284.316 0.612 0 40 CCAB OC[C@H]1CCCN1c1cc(NC[C@@H]2CCOC2)ncn1 72276185 SYOVPRDDKWZCJQ-NWDGAFQWSA-N 278.356 0.886 0 40 CCAB CCS(=O)(=O)NCCNc1cncc(-n2cccn2)n1 72230305 XHQGUCBHFZRYNB-UHFFFAOYSA-N 296.356 0.014 0 40 CCAB CN1CCN(C(=O)[C@H]2CCC(=O)N2)Cc2ccccc21 68863830 QIOCRKLYRYGJSK-GFCCVEGCSA-N 273.336 0.744 0 40 CCAB CN1CC[C@@](O)(c2ccccc2)[C@@H](C2(O)CCNCC2)C1 409444118 IJTAYSRETIZKPK-NVXWUHKLSA-N 290.407 0.940 0 40 CCAB CC(C)C(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 72395199 QNZFWKFYRPNBOZ-SNVBAGLBSA-N 278.356 0.808 0 40 CCAB N[C@]1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1 39952250 UBVGVSVKBDKJFJ-CYBMUJFWSA-N 264.281 0.811 0 40 CCAB O=C1O[C@H]2C[C@@H]1N(C(=O)Cc1noc3ccccc13)C2 75162223 TVWDBUSPRDOEFM-KWQFWETISA-N 272.260 0.897 0 40 CCAB COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1 44560021 YSYMUPJCVXOHAH-VIFPVBQESA-N 258.318 0.758 0 40 CCAB COCC(=O)N1CCN2[C@H](CN(CC(C)C)CC2(C)C)C1 514288783 DZEZWXGNOJLHPT-CQSZACIVSA-N 297.443 0.896 0 40 CCAB biogenic,in-vitro C[Si](C)(C)NC(=S)N[C@@H]1CCS(=O)(=O)C1 195793449 VJDJHGZNYVTRLM-SSDOTTSWSA-N 266.464 0.473 0 40 CCAB Cc1cc(C)cc(CS(=O)(=O)C[C@@H](O)CO)c1 96452956 YTKUHMZLAPNXQC-LBPRGKRZSA-N 258.339 0.571 0 40 CCAB O=C(Cn1nc2c(cc1=O)CCCC2)NCc1cccnc1 95479068 IUWLQCDNDSJEPZ-UHFFFAOYSA-N 298.346 0.834 0 40 CCAB C[C@@H]1CCCN(C(=O)CNC(=O)c2ccnn2C)C1 96192320 BLOYXUCNCYGGDF-SNVBAGLBSA-N 264.329 0.408 0 40 CCAB CN1CCNC(=O)C12CCN(Cc1ccoc1)CC2 96230011 RQARZFXODMAEQF-UHFFFAOYSA-N 263.341 0.676 0 40 CCAB CN1C[C@@H](C(=O)N2CCN3CCCC[C@H]3C2)CC1=O 245240304 QPKBBDICFQIPDY-RYUDHWBXSA-N 265.357 0.161 0 40 CCAB Cn1cccc1C(=O)N1CCO[C@H](c2nccnc2N)C1 257307505 SYXUNWNPRCLISR-NSHDSACASA-N 287.323 0.611 0 40 CCAB O=C1CCCN1CC(=O)N1CCNC[C@@H]1c1ccccc1 257303461 SHISPLGPZUAXIE-CQSZACIVSA-N 287.363 0.782 0 40 CCAB CCOC(=O)CC1=CSC2=NS(=O)(=O)CCN12 125798 OROXVUXOKKMVTE-UHFFFAOYSA-N 276.339 0.529 0 40 CCAB CC(C)(C)C(=O)N1CCC(NS(C)(=O)=O)CC1 42006222 FWZRGYRBGJKNRY-UHFFFAOYSA-N 262.375 0.573 0 40 CCAB CO[C@@]1(CNC(=O)C(=O)NCc2ccco2)CCSC1 96364641 MINXSYUOGXVPLO-CYBMUJFWSA-N 298.364 0.534 0 40 CCAB C[C@H]1c2ncc(CCOCC(=O)N(C)C)n2CCN1C 585096986 DFRIKUZIFJWVNN-NSHDSACASA-N 280.372 0.537 0 40 CCAB O=S(=O)(C[C@@H]1CCCCO1)N[C@@H]1C[C@H](O)C12CCC2 585091897 BHHXKNMWOCCQGN-TUAOUCFPSA-N 289.397 0.778 0 40 CCAB CC(=O)c1ccc(OCC(=O)N2CCNC2=O)cc1F 69658587 ZJMWLMODHLINTH-UHFFFAOYSA-N 280.255 0.959 0 40 CCAB CCOC(=O)c1sc(N2CCNCC2)nc1COC 21986863 XRNQJKDPJXQHLC-UHFFFAOYSA-N 285.369 0.876 0 40 CCAB CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1O 12358733 VVSWDMJYIDBTMV-SNIKSBKOSA-N 282.292 0.194 0 40 CCAB O=C(O)COc1ccc(/C=C2\NC(=O)NC2=O)cc1 15921888 DZRMNJAWCUFJFX-UITAMQMPSA-N 262.221 0.330 0 40 CCAB O=S1(=O)C[C@H]2NC(C(Cl)(Cl)Cl)=N[C@H]2C1 16661227 UPYAQQLNMGRVBX-ZXZARUISSA-N 277.560 0.524 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H](C)O1 5722917 XMAFQPWDTCGCJH-YYNOVJQHSA-N 299.245 0.747 0 40 CCAB in-vitro CS(=O)(=O)N1CCC[C@@H](Oc2ncc(Cl)cn2)C1 575604646 BSQXGQVFJAQDGN-SECBINFHSA-N 291.760 0.933 0 40 CCAB Clc1cnn(CC2CN(C[C@H]3COCCO3)C2)c1 1849421732 GPJRWQOOWWGGQN-LBPRGKRZSA-N 271.748 0.884 0 40 CCAB CN1CCN(CC(=O)N2CCc3ccccc3C2)CC1 22029895 GLCUGXRWWKRZBJ-UHFFFAOYSA-N 273.380 0.819 0 40 CCAB NC(=O)c1ccccc1OCC(=O)NC[C@H]1CCCO1 9248056 XONOUPNWAMVOGM-SNVBAGLBSA-N 278.308 0.460 0 40 CCAB O=C1[C@H]2CN(Cc3cn[nH]c3)C[C@H]2CN1c1cccnc1 1203094284 UJTTYWOBPUFABZ-JSGCOSHPSA-N 283.335 0.900 0 40 CCAB CCCSc1nc(=O)c2cnn(CCO)c2[nH]1 7417692 GRBBKAUHRFLPDY-UHFFFAOYSA-N 254.315 0.614 0 40 CCAB Cc1cc(=O)[nH]c(=O)n1-c1ccc2[nH]c(=O)[nH]c2c1 9189637 HCNZWXYOHGKFSS-UHFFFAOYSA-N 258.237 0.004 0 40 CCAB O=C(NCCOCCN1C(=O)CCC1=O)c1ccoc1 575620826 VICVKQIXKKCHEQ-UHFFFAOYSA-N 280.280 0.175 0 40 CCAB O=C1OCC[C@@H]1N1CCN(c2ccc(O)cc2)CC1 40468261 RLXDSFQHYXCLPM-ZDUSSCGKSA-N 262.309 0.830 0 40 CCAB C[C@@H](NC(=O)CNC(=O)C(C)(C)C)[C@H]1CCCO1 40509050 BANRFFLDXDAIGM-NXEZZACHSA-N 256.346 0.832 0 40 CCAB O=C1SCC[C@@H]1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 101218059 DFOHOUOHNYPTFV-WYCDGMCDSA-N 281.333 0.658 0 40 CCAB Cn1cc(CNC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cn1 101617692 AIHLFQDHUTWHFF-BJDJZHNGSA-N 275.308 0.559 0 40 CCAB CN1CCN(c2ccc(NC(=O)[C@H]3CCCO3)nc2)CC1 53744140 FEVFDTIHTUZHRV-CYBMUJFWSA-N 290.367 0.951 0 40 CCAB Cc1cnn(CCCNC(=O)c2c(C(=O)O)cnn2C)c1 12397536 JIACSRYYEVIIGB-UHFFFAOYSA-N 291.311 0.443 0 40 CCAB O=C(NCCNC(=O)[C@@H]1CCCO1)c1c(F)cccc1F 78673658 ZDKRZDASKFTXJX-NSHDSACASA-N 298.289 0.990 0 40 CCAB CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O 1605257 ZYTPOUNUXRBYGW-YUMQZZPRSA-N 280.415 0.389 0 40 CCAB endogenous,in-man CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(C)=O 4354469 QOEKXHGEAZMFRR-CYBMUJFWSA-N 292.335 0.413 0 40 CCAB COC(=O)[C@@H]1CNC(=O)N1C(=O)OCc1ccccc1 34460727 YJKSBDJDSGYUKP-JTQLQIEISA-N 278.264 0.890 0 40 CCAB NC1=C(Cl)C(=O)O[C@H]1NC(=O)c1ccccc1 100951844 UBMZXTHBCQLCCL-SNVBAGLBSA-N 252.657 0.708 0 40 CCAB O=C(O)CCN1CCN(C(=O)c2ccoc2)CC1 35687006 FSEKPKJWAGPLLS-UHFFFAOYSA-N 252.270 0.512 0 40 CCAB CC(C)NC(=O)NC(=O)Cn1c(=O)cnc2ccccc21 3336110 UOHLOTHWGXZSQH-UHFFFAOYSA-N 288.307 0.631 0 40 CCAB CCc1ccc(OCC(=O)N[C@@H]2CCN(C(N)=O)C2)cc1 72283815 ZHIGFJJXJWENDL-GFCCVEGCSA-N 291.351 0.897 0 40 CCAB CN1N=C(C(=O)Nc2ccc(-n3ccnc3)nc2)CCC1=O 37170497 CQJWGIHCAOAZEE-UHFFFAOYSA-N 298.306 0.814 0 40 CCAB CN(C(=O)COc1ccccc1)[C@H]1CCS(=O)(=O)C1 4056435 UVKNMMVNISPLFG-NSHDSACASA-N 283.349 0.711 0 40 CCAB CCN(CC(=O)O)S(=O)(=O)c1cc(F)ccc1OC 39315676 BDGRHFOKVHJONE-UHFFFAOYSA-N 291.300 0.930 0 40 CCAB Cc1ccoc1C(=O)N(C)[C@H]1CCS(=O)(=O)C1 65457159 BFIVUDKXHFPUDZ-VIFPVBQESA-N 257.311 0.847 0 40 CCAB Cc1cc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)no1 14181261 CDWLTDOGVZRYLT-VIFPVBQESA-N 287.341 0.040 0 40 CCAB O=S1(=O)CCN(C2CCN(CC3CCC3)CC2)CC1 97147512 FTJMUJGBYXGIEJ-UHFFFAOYSA-N 286.441 0.981 0 40 CCAB CCc1sc2nnn(CC(N)=O)c(=O)c2c1C 9486436 VCYBCGIKUHAHPR-UHFFFAOYSA-N 252.299 0.209 0 40 CCAB COc1cc(C)ccc1O[C@H](C)C(=O)NC(N)=O 8130522 CDIINVBFLGXIQE-MRVPVSSYSA-N 252.270 0.966 0 40 CCAB Cn1c(=O)c2c(ncn2CC2(O)CCCCC2)n(C)c1=O 71825055 QHTAONYQQINKOD-UHFFFAOYSA-N 292.339 0.129 0 40 CCAB C[C@@H](O)CN1CCN(CC(=O)Nc2cccnc2)C[C@H]1C 71864632 HUORSKQOEYUPBQ-CHWSQXEVSA-N 292.383 0.407 0 40 CCAB COCCN(Cc1ccc(C(=O)OC)cc1)[C@@H](C)C(N)=O 69581655 XXLFYYGRAXPSLY-NSHDSACASA-N 294.351 0.795 0 40 CCAB CC(C)N(C)CC(=O)N1CCN(CC(C)(C)O)CC1 69772053 ICBQNQJOQBPLHN-UHFFFAOYSA-N 271.405 0.242 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)on1 95964392 QBSFZCOKZPCITQ-LBPRGKRZSA-N 279.340 0.920 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)c1ccc(-n2ccnc2)nn1 89938588 ODHZSSGXQAVRGD-NSHDSACASA-N 286.339 0.438 0 40 CCAB Cc1nc2nc(C(=O)O)nn2c(O)c1Br 33470119 OWQDZXWWTKRHHC-UHFFFAOYSA-N 273.046 0.599 0 40 CCAB O=C(Cn1ncccc1=O)NCCc1ccccc1 38547133 BGHWCRSMLYXNSW-UHFFFAOYSA-N 257.293 0.602 0 40 CCAB CCOC(=O)N1N=C(C(=O)OC)/C(=C\C(=O)OC)S1 35193442 WEMQPRVJPVPMGK-AATRIKPKSA-N 288.281 0.693 0 40 CCAB NC[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218000376 NNNWHVTWPHHPIU-UWVGGRQHSA-N 260.746 0.542 0 40 CCAB NCC(=O)NC[C@H]1CCCN1C(=O)OCc1ccccc1 79392795 AQXWAKLIFDKBSS-CYBMUJFWSA-N 291.351 0.863 0 40 CCAB CNC(=O)[C@@]1(C)CN(Cc2ccnn2C(C)C)CCO1 72379933 MWCLSPPTYUOXGK-CQSZACIVSA-N 280.372 0.801 0 40 CCAB CNC(=O)CCc1cccc([C@@H]2CCCN(CCO)C2)n1 72360441 VNYNKTBNDIGRJV-CYBMUJFWSA-N 291.395 0.932 0 40 CCAB Cc1nccc(C2CN(C(=O)c3cnccn3)C2)n1 72385283 GQZAZTNIYBIZOU-UHFFFAOYSA-N 255.281 0.815 0 40 CCAB CC(=O)N1CCNC[C@H]1c1cccc(C(=O)N(C)C)c1 72366073 IGCLWUJBQLSSOA-AWEZNQCLSA-N 275.352 0.881 0 40 CCAB O=C([C@H]1CCN(c2cccnn2)C1)N1CCOCC1 72381144 UGRKVSYWYGTOFE-NSHDSACASA-N 262.313 0.162 0 40 CCAB COc1cc2nc(C)n(CCN)c(=O)c2cc1OC 85863632 SXHDKOAVEWSMNX-UHFFFAOYSA-N 263.297 0.681 0 40 CCAB O=S(=O)(c1ccccc1)N1C[C@@H]2CNC[C@H]2C1 90321904 KAPFIAXPSKUPKE-QWRGUYRKSA-N 252.339 0.527 0 40 CCAB O=c1[nH]c2ccc(F)cc2c(=O)n1[C@H]1CCCNC1 96516041 YFBQPGMLAAXYAF-VIFPVBQESA-N 263.272 0.753 0 40 CCAB CCS(=O)(=O)[C@]1(C(=O)O)C[C@@H](C(=O)O)C[C@@H]1C 96532517 VQXHGFXBVMBJQS-MHYGZLNHSA-N 264.299 0.375 0 40 CCAB CCS(=O)(=O)N1CC[C@]2(C[C@H](n3cnnc3)CO2)C1 96219744 YUJXBICQKZTQPO-QWRGUYRKSA-N 286.357 0.034 0 40 CCAB CCO[C@@H]1CCOC2(C1)CN(C(=O)c1ccn(C)n1)C2 248115580 INUMFONSUABKGD-LLVKDONJSA-N 279.340 0.830 0 40 CCAB Cn1cccc1C(=O)N1CC[C@@](O)(CN2CCCC2)C1 257283746 OZSKXFPNCIFFFC-OAHLLOKOSA-N 277.368 0.698 0 40 CCAB Cn1cc(CCC(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 257204078 ASYPGJKEXBPLKU-ZFWWWQNUSA-N 293.367 0.495 0 40 CCAB Cc1nc(C)c(CC(=O)N2C[C@@H]3NC(=O)CO[C@H]3C2)s1 257333601 YCGCNYZPUQGLSF-UWVGGRQHSA-N 295.364 0.028 0 40 CCAB O=C(Cn1cccn1)N1CCOC[C@H]1c1ccn[nH]1 257326912 WZCJADVDQHANRS-NSHDSACASA-N 261.285 0.206 0 40 CCAB O=C(C[C@H]1CN(C2CCOCC2)C[C@@H]1O)N1CCCC1 585277298 UDGZHWYWLJWRCO-JSGCOSHPSA-N 282.384 0.471 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](CN(C)C)C1 585095433 XQNNNUSUPLOPDR-WXHSDQCUSA-N 262.357 0.984 0 40 CCAB CO[C@H]1CN(C(=O)c2ccnc(C)c2)C[C@@H]1CC(N)=O 585276777 ITXWAXCXIZRLJQ-RYUDHWBXSA-N 277.324 0.352 0 40 CCAB CC(=O)N1CCN(C(=O)CCc2cscn2)CC1 74644580 VZOJGNCMDCTLPT-UHFFFAOYSA-N 267.354 0.766 0 40 CCAB COc1ncccc1C(=O)N1CCC(CC(N)=O)CC1 61981258 LCURQGYWGOYQPF-UHFFFAOYSA-N 277.324 0.818 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)c1cc(Cl)c[nH]1 88374166 OGRYBTDUOPPAGO-QMMMGPOBSA-N 258.661 0.594 0 40 CCAB CS(=O)(=O)CC1(CNCc2ccncc2)CC1 96449364 RXUBILKDTFXPLW-UHFFFAOYSA-N 254.355 0.996 0 40 CCAB NC(=O)[C@]1(F)CCN(c2nc(C3CC3)ns2)C1 1888834117 OOOXKDLPXQHPDX-JTQLQIEISA-N 256.306 0.819 0 40 CCAB COc1ccc2c(c1)C(=O)[C@H](CO)[C@H](C(=O)O)C2 5699020 GNQKOCHJWDIDOO-GHMZBOCLSA-N 250.250 0.743 0 40 CCAB COC(=O)C1=C(OC)[C@@H](C(=O)c2ccccc2)NC1=O 5766950 FSPPQEWTKOQTMK-SNVBAGLBSA-N 275.260 0.441 0 40 CCAB COc1ccc(CC(=O)NCCn2ncccc2=O)cc1 11856244 UPSRITYCUBTKED-UHFFFAOYSA-N 287.319 0.611 0 40 CCAB COCCn1c(=O)n(CC(=O)OC(C)C)c2cccnc21 12117494 XLJGLJAKXHLDTP-UHFFFAOYSA-N 293.323 0.796 0 40 CCAB C[S@]1(=O)=NC(=O)[C@@H](N2C(=O)c3ccccc3C2=O)CC1 16942582 WTSOYGJVWCXAJC-WVDJIFEKSA-N 292.316 0.679 0 40 CCAB CC1CCN(C(=O)[C@@H]2CNCc3cn(C)nc32)CC1 19701832 KWTMIORGFOBYQL-GFCCVEGCSA-N 262.357 0.865 0 40 CCAB O=C(COc1ccc(Cl)cc1)N[C@@H]1C[C@H](O)[C@H](CO)C1 107286655 RJRQGUGPYMOEMO-GAFUQQFSSA-N 299.754 0.967 0 40 CCAB CC(=O)NCC(=O)N1CC[C@H](Oc2ncc(Cl)cn2)C1 575613448 QSBOZZIOOLZRNX-JTQLQIEISA-N 298.730 0.246 0 40 CCAB Cc1cc(N2CC(n3nccn3)C2)n2nc(C)cc2n1 1889134454 OCYBCQWLSLGLIP-UHFFFAOYSA-N 269.312 0.999 0 40 CCAB O=C(Nc1cccc2cn[nH]c12)c1ccc(=O)[nH]n1 29384602 GIJWTLFOOXCPOO-UHFFFAOYSA-N 255.237 0.899 0 40 CCAB CCC(=O)N1CCCN(C(=O)C2(N)CCCC2)CC1 38101620 XYSAFQKVHUDEBN-UHFFFAOYSA-N 267.373 0.729 0 40 CCAB O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@H]12 1565553192 NNGBQWUIHUUOED-WDEREUQCSA-N 288.307 0.120 0 40 CCAB C[C@@H](O)CN[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 5257860 ANWCYNOKBDOITC-LDYMZIIASA-N 282.296 0.144 0 40 CCAB O=C1O[C@H]2C[C@H]1N(C(=O)Cc1noc3ccccc13)C2 101452778 TVWDBUSPRDOEFM-GZMMTYOYSA-N 272.260 0.897 0 40 CCAB Cc1cnc(C(=O)N2CC(Nc3ncccn3)C2)cn1 238922963 UHAHBLSNEQPKCD-UHFFFAOYSA-N 270.296 0.512 0 40 CCAB NC[C@H]1CN(C(=O)OCc2ccccc2)CCO1 34580809 JLHGVBVBEFSEEY-LBPRGKRZSA-N 250.298 0.983 0 40 CCAB C[C@H](CNc1cc(Cl)nc(N)n1)N1CCOCC1 40511160 OBRAJEOLGQRISW-MRVPVSSYSA-N 271.752 0.845 0 40 CCAB O=C(NCc1ccc(-n2cncn2)nc1)c1cnccn1 40107039 KVZIFSGAWPLPOM-UHFFFAOYSA-N 281.279 0.382 0 40 CCAB O[C@@]12C[C@@H]([C@H]3CO[C@H]1O3)n1c(nc3ccccc31)CO2 103007702 ZCDXFZCOFZVVQB-UZGDPCLZSA-N 274.276 0.941 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)O)CC1 2928191 NQOFIDYCTRBTIE-UHFFFAOYSA-N 287.341 0.512 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)NC2)C1 47721189 LDCWMUYUELDXSQ-GHMZBOCLSA-N 282.340 0.314 0 40 CCAB COCc1n[nH]c(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)n1 71286892 RZGLBRJXPNFECB-BQBZGAKWSA-N 268.273 0.246 0 40 CCAB Cc1nnc(SCC(=O)NCc2ccccc2)n1N 3486497 KDRRWLYGXZEALL-UHFFFAOYSA-N 277.353 0.709 0 40 CCAB C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCOCC1 24209269 XKZOMYNVMGWFDI-MRVPVSSYSA-N 283.353 0.506 0 40 CCAB C[C@@H](OC(=O)c1ccccc1S[C@H](C)C(N)=O)C(N)=O 6424203 YBLCUFNBZGKBPF-HTQZYQBOSA-N 296.348 0.683 0 40 CCAB O=C(Cn1cnc2ccccc2c1=O)O[C@@H]1CCOC1=O 6547471 XYVDFVOZCJDEMP-LLVKDONJSA-N 288.259 0.255 0 40 CCAB O=C(Nc1cccc(-n2cnnc2)c1)[C@H]1COCCO1 25288290 XWINZTDTXATVTG-GFCCVEGCSA-N 274.280 0.621 0 40 CCAB CC(C)c1noc(CCC(=O)N2CCN(C)CC2)n1 48072349 SSMJUCNPVJLQFE-UHFFFAOYSA-N 266.345 0.900 0 40 CCAB O=C(O)CC1(CC(=O)N2CCN(CCO)CC2)CCCC1 1498915 QXDJDKDEDBPQMK-UHFFFAOYSA-N 298.383 0.548 0 40 CCAB COCCCNC(=O)C(=O)Nc1ccc(OC)cc1OC 9914869 PYEBMVZNRKLNKM-UHFFFAOYSA-N 296.323 0.795 0 40 CCAB O=c1[nH]c2cccnc2c(=O)n1Cc1ccc2c(c1)OCO2 57312089 AWCNBTBQIGFURV-UHFFFAOYSA-N 297.270 0.862 0 40 CCAB O=C(Cn1cnnn1)Nc1ccc(OC(F)F)cc1 12615257 UGCJNZOVMLZONI-UHFFFAOYSA-N 269.211 0.913 0 40 CCAB COCc1c(C(=O)O)nnn1-c1ccc2c(c1)OCO2 62267658 HMEXKJKGPMEYKS-UHFFFAOYSA-N 277.236 0.841 0 40 CCAB in-vitro COC[C@H](OC)[C@@H]1O[C@@H](OC)[C@@H](OC)[C@@H]1OC 25626315 MWCGWFVDFLEGFY-QUARPLMYSA-N 250.291 0.049 0 40 CCAB CN1CCO[C@@H](CNC(=O)Cc2cccc(F)c2)C1 58309476 JXVOTKZTZVNXSF-ZDUSSCGKSA-N 266.316 0.815 0 40 CCAB NC(=O)C1CCN(C[C@@H](O)COc2ccccc2F)CC1 3343075 KMNRRJPVHZUTFS-GFCCVEGCSA-N 296.342 0.763 0 40 CCAB Cc1ccc(NC(=O)N2C[C@@H](O)C[C@@H]2CO)cc1 95445343 RVNODLCPPRSLAJ-NEPJUHHUSA-N 250.298 0.954 0 40 CCAB Cc1ccoc1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29195540 MAFPUZIPNDPPQS-SNVBAGLBSA-N 286.353 0.742 0 40 CCAB CN(Cc1nc2ccccc2c(=O)[nH]1)[C@H]1CCOC1=O 12807750 KVNYWVFFGIJGDH-NSHDSACASA-N 273.292 0.670 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN(c2cnccn2)C1 29752875 DJAYGWSPKZOFBB-OLZOCXBDSA-N 290.367 0.988 0 40 CCAB COc1ccc(NC(C)=O)c(N2CCN(C(C)=O)CC2)n1 60347041 OBJMZSOGSAHOAG-UHFFFAOYSA-N 292.339 0.717 0 40 CCAB CCn1cnnc1CNC(=O)N1C[C@@H](C)OC[C@@H]1C 95455019 AGEJXQWLYQORBW-VHSXEESVSA-N 267.333 0.617 0 40 CCAB C[C@H]1CN(C(=O)NCC(=O)N2CCCCC2)C[C@@H](C)O1 46520220 BGPPJJNDCAAYJP-TXEJJXNPSA-N 283.372 0.818 0 40 CCAB CC(C)[C@@H](Sc1nnnn1C1CC1)C(=O)NC(N)=O 12993037 VOXBJNIIFITVBK-SSDOTTSWSA-N 284.345 0.320 0 40 CCAB COC[C@H]1CCOC12CN(C(=O)N1CCCC1)C2 306134704 NVPJDEVFFGSQHJ-LLVKDONJSA-N 254.330 0.940 0 40 CCAB Cc1ccc(-n2nnnc2N2CCC[C@H](O)C2)cc1 48607779 IPQUPYIUGIIELK-LBPRGKRZSA-N 259.313 0.932 0 40 CCAB NC(=O)c1cccc(CS(=O)(=O)C[C@@H]2CCCCO2)n1 96001615 KWNJQIVJIUQYNR-NSHDSACASA-N 298.364 0.664 0 40 CCAB Cc1ccc(C(=O)N[C@H](C(N)=O)c2nnc(C)o2)cc1 6029690 RDOGZXPHOQCEDA-SNVBAGLBSA-N 274.280 0.643 0 40 CCAB CN1CCN(C(=O)Cc2cccc(N)c2)C(C)(C)C1=O 94865230 WNMAPVMPVQABGP-UHFFFAOYSA-N 275.352 0.891 0 40 CCAB NS(=O)(=O)NCc1ccccc1CN1CCCC1=O 65452456 GZHYPGPQFZJFOE-UHFFFAOYSA-N 283.353 0.102 0 40 CCAB Cn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C 22109713 DBYJZIFTCQCJIZ-UHFFFAOYSA-N 273.300 0.013 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2ccc(O)cc2)NC(=S)N1 5757505 MNMYLKQOGGMYHT-SNVBAGLBSA-N 263.322 0.670 0 40 CCAB Cc1cc(C(=O)NC[C@](C)(O)C(=O)O)c2c(C)noc2n1 90275888 QHQXAHUCZWRXEK-ZDUSSCGKSA-N 293.279 0.405 0 40 CCAB COCc1ccc(C(=O)N2CCN(C[C@H](C)O)CC2)cc1 71871036 CRSIITYJKHHGGJ-ZDUSSCGKSA-N 292.379 0.972 0 40 CCAB Cn1cc(CN2CCN(C[C@H](O)C(C)(C)C)CC2)cn1 70007592 MSBUTOHMGKBURK-AWEZNQCLSA-N 280.416 0.945 0 40 CCAB Cc1cc(NC(=O)CN2C(=O)N[C@H](C(C)C)C2=O)no1 8325480 WECFPKUWPCPSRV-SNVBAGLBSA-N 280.284 0.498 0 40 CCAB COc1ccnc(N2CCC[C@@H](Cn3cncn3)C2)n1 69630230 KRTJCKVXWRZYKN-LLVKDONJSA-N 274.328 0.993 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)C[C@@H]2C=CCC2)CC1 69917821 CQBSKZFZQRPUGX-CHWSQXEVSA-N 252.358 0.868 0 40 CCAB COCCNC(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 98013149 LBQKLWSATKNSSZ-YNEHKIRRSA-N 267.373 0.759 0 40 CCAB CCc1nnsc1C(=O)N1CCOC[C@@H]1C(=O)O 88374062 RGMKCKYHRITNSD-SSDOTTSWSA-N 271.298 0.026 0 40 CCAB COc1cccc(N(CCCC(N)=O)S(C)(=O)=O)c1 113966988 AJSHNXNLLCZBJN-UHFFFAOYSA-N 286.353 0.727 0 40 CCAB COC(=O)[C@@H](CO)NC(=O)c1sc(C)cc1OC 95993357 NMZBQIHCCMSCBA-SSDOTTSWSA-N 273.310 0.329 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@@H]2CCC[C@H]21 89817861 DRKHIDABFTZDAI-NWDGAFQWSA-N 274.386 0.828 0 40 CCAB COc1cc(N2Cc3cncn3[C@H](CN(C)C)C2)ncn1 306142215 WTMZSBGEKJYZJQ-GFCCVEGCSA-N 288.355 0.805 0 40 CCAB COc1cc2c(cc1[C@H]1CC(=O)N=C3N=CNN31)OCO2 409379063 UZDJIXUPEBTMFB-MRVPVSSYSA-N 288.263 0.600 0 40 CCAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)O)C1 72344033 MYROMVYOJFCVHQ-SNVBAGLBSA-N 263.297 0.976 0 40 CCAB COc1ccc([C@@H]2[C@H](CO)[C@@H]2S(C)(=O)=O)cc1 218074905 FMSYCNRTEWMSMN-TUAOUCFPSA-N 256.323 0.814 0 40 CCAB O=C(CC1CCN(c2ncccn2)CC1)N1CCOCC1 72355849 UYHHXBFJTPYSCG-UHFFFAOYSA-N 290.367 0.942 0 40 CCAB CCOCCCn1c(CO)cnc1S(C)(=O)=O 47219268 XZNBUFDPMZCSRJ-UHFFFAOYSA-N 262.331 0.206 0 40 CCAB COc1ccc(C(=O)NCCn2nccn2)cc1F 238824564 DKXSJUOEBIOPTE-UHFFFAOYSA-N 264.260 0.856 0 40 CCAB Cn1cc(C(N)=O)c(NCc2nc(-c3ccco3)no2)n1 96491468 JNCYRRMAZBEQOB-UHFFFAOYSA-N 288.267 0.774 0 40 CCAB CS(=O)(=O)N1CCc2onc(Cn3cccn3)c2C1 96084864 DNCWFGLASNCWPV-UHFFFAOYSA-N 282.325 0.237 0 40 CCAB O=C(Cc1cccs1)N1CC(N2C(=O)CCC2=O)C1 238810528 AERDCKIJAJAFMA-UHFFFAOYSA-N 278.333 0.650 0 40 CCAB O=C(NCc1nccc(N2CCOCC2)n1)c1ccco1 96120875 FLSRAKYGGYEQNZ-UHFFFAOYSA-N 288.307 0.836 0 40 CCAB CN(C)C[C@]12COC[C@H]1CN(C(=O)COC1CCCC1)C2 96110947 HBJUDSMNHIZWBK-CJNGLKHVSA-N 296.411 0.982 0 40 CCAB CS(=O)(=O)C[C@]1(c2cccc(F)c2)OC[C@H](CO)O1 96531703 JUWKGVRTDIILTA-RYUDHWBXSA-N 290.312 0.431 0 40 CCAB CS(=O)(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1 96377670 BKSRGIVPCIPUDK-UHFFFAOYSA-N 293.341 0.243 0 40 CCAB CCO[C@H]1C[C@@H](NC(=O)CCn2cncn2)C1(C)C 96414727 QJUODBIZFJRYDL-MNOVXSKESA-N 266.345 0.988 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)C(=O)O 242390244 AGHDKOQXGORWCF-HOSYDEDBSA-N 269.322 0.369 0 40 CCAB O=C(CO[C@H]1CNCc2cccn2C1)N1CCCC1 247744206 QFITZNMPAFXVLR-ZDUSSCGKSA-N 263.341 0.599 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)c2cccnn2)[C@H]1O 257288115 PSXHRQHBMKBUIL-IJLUTSLNSA-N 265.313 0.477 0 40 CCAB O=C(NCCN1C(=O)c2cccnc2C1=O)c1ccoc1 575617970 FWPIFVSOVPTCLR-UHFFFAOYSA-N 285.259 0.701 0 40 CCAB COCC(=O)NC[C@@H]1CN(C(=O)C(C)C)Cc2ccnn21 575404880 FLCQWQDVQDEPST-GFCCVEGCSA-N 294.355 0.185 0 40 CCAB COCC(=O)N1CCn2cc(C(=O)NC(C)C)nc2[C@@H]1C 585096216 BLAGTUKPYCCVHQ-JTQLQIEISA-N 294.355 0.571 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1Cc1ccnc(C)n1 585276894 SOPUUBFTSNJEJK-AWEZNQCLSA-N 278.356 0.641 0 40 CCAB Cc1ccc(C(=O)NCCCn2cncn2)c(=O)[nH]1 75122097 YTWRDJKBUNZDHA-UHFFFAOYSA-N 261.285 0.095 0 40 CCAB COC(=O)CN1CCN([C@H](C(N)=O)c2ccccc2)CC1 96997659 URIJDAQMAQVHLL-AWEZNQCLSA-N 291.351 0.004 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O 204327677 RWCCIYJJIFJDQO-YUMQZZPRSA-N 272.301 0.491 0 40 CCAB CN1N=C(C(=O)NCc2nc(C(=O)O)cs2)CCC1=O 90932451 HCGDXAVOJJJDMR-UHFFFAOYSA-N 296.308 0.066 0 40 CCAB CS(=O)(=O)CCN(C(=O)[C@@H](N)c1ccccc1)C1CC1 195554798 PTDXQKMAFYJBAV-ZDUSSCGKSA-N 296.392 0.722 0 40 CCAB O=S(=O)(Nc1ncccn1)c1ccc(O)cc1 3650107 JQSRUHVUXRYZBW-UHFFFAOYSA-N 251.267 0.983 0 40 CCAB in-vitro OC[C@@]1(Cc2ccccc2)CN(C2COC2)CCO1 1615159005 TXVXRBRMFVBONN-OAHLLOKOSA-N 263.337 0.691 0 40 CCAB CC1(C)C[C@H]2[C@@H](C1)[C@@H](O)C1=C(C[C@]2(C)O)C(=O)O[C@H]1O 5762446 MWDNWQAVYQDZQI-DHMXMGMXSA-N 282.336 0.726 0 40 CCAB biogenic,in-vitro CCOC(=O)Cn1nnc(-c2ccc(C)c(N)c2)n1 15108177 JHADJNFIENNECQ-UHFFFAOYSA-N 261.285 0.794 0 40 CCAB O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 16989726 HTMHCYIBYXFDHW-USZNOCQGSA-N 258.277 0.744 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2cccc3cccnc23)CCO1 607854102 UKSCJTZNRRQZFF-INIZCTEOSA-N 299.330 0.951 0 40 CCAB O=C([C@H]1CCCN1c1ncccn1)N1CCC[C@H](O)C1 35611869 XBUXMTMTBPLLER-NWDGAFQWSA-N 276.340 0.429 0 40 CCAB CN1C[C@@]2(CCN(Cc3ccccn3)C2)COCC1=O 2037980636 BXEIPBDDEIWCEO-OAHLLOKOSA-N 275.352 0.762 0 40 CCAB Cc1ccc(=O)n(CC2CN(c3ccc4nccn4n3)C2)n1 585603202 JVDXIIQHRGTAJH-UHFFFAOYSA-N 296.334 0.731 0 40 CCAB NN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O 489341 BCQQLTGEGWIIEP-LBPRGKRZSA-N 270.292 0.137 0 40 CCAB biogenic Cc1cc(C)n(C)c(=O)c1C(=O)NC[C@H]1CCCO1 34623 KILQAWZJPMHDET-LLVKDONJSA-N 264.325 0.911 0 40 CCAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(N)c1 20262665 PZUZCFUAZCRANU-UHFFFAOYSA-N 285.369 0.356 0 40 CCAB O=C(CN1CCCC1=O)N[C@H](Cc1ccccc1)C(=O)O 20258177 OITKMVCRWFFUGH-GFCCVEGCSA-N 290.319 0.421 0 40 CCAB CC[C@@](C)(CNC(=O)c1cnccn1)N1CCOCC1 31929670 XRLIURDRDAORTI-AWEZNQCLSA-N 278.356 0.707 0 40 CCAB CNC(=O)NC(=O)CCN1CCN(C(=O)CC(C)C)CC1 32754394 HWMIBAIZMFEPEN-UHFFFAOYSA-N 298.387 0.022 0 40 CCAB COCC(=O)NCCNC(=O)c1ccccc1Cl 41397216 NFFKUBAKHAZGMZ-UHFFFAOYSA-N 270.716 0.832 0 40 CCAB CN(CC(N)=O)C(=O)c1cncc(Br)c1 42270629 FCYMRDRDKPUOGP-UHFFFAOYSA-N 272.102 0.401 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N)CC1 12357874 FCJUTEVDBDZZBY-UHFFFAOYSA-N 272.374 0.149 0 40 CCAB CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1 2083268 KEJGAYKWRDILTF-WLRJLXCNSA-N 260.286 0.375 0 40 CCAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1cnccn1 3433531 VTJPEGIUGCLEDY-UHFFFAOYSA-N 297.270 0.930 0 40 CCAB O=C1CN(C(=O)CCn2ccc3ccccc32)CCN1 23421174 ZDVBIMPGILGYBX-UHFFFAOYSA-N 271.320 0.990 0 40 CCAB CC(C)=C[C@@H]1[C@@H](C(=O)N2CCN(CC(N)=O)CC2)C1(C)C 54482654 JIJKRJREVGFWNB-OCCSQVGLSA-N 293.411 0.854 0 40 CCAB O=C(NCCC(=O)N1CCCC1)Nc1nncs1 43128557 AMSNEACJQYZVTB-UHFFFAOYSA-N 269.330 0.672 0 40 CCAB Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1 1395007 BLNDDNIXPPPDKG-UHFFFAOYSA-N 282.321 0.257 0 40 CCAB C[C@H]1CN(C(=O)CN(C)c2cnccn2)C[C@H](C)O1 48073055 WJSHSJLZLGGHBE-QWRGUYRKSA-N 264.329 0.549 0 40 CCAB Cc1cnc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)cn1 108528365 OAFTVCOVTLBXNU-STQMWFEESA-N 276.340 0.330 0 40 CCAB CC(C)NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 3315031 PVSHSIGUJMRIEU-UHFFFAOYSA-N 288.344 0.971 0 40 CCAB CC(Nc1ncccc1C)=C1C(=O)NC(=S)NC1=O 11666636 IPMAOWUXFPWSSL-UHFFFAOYSA-N 276.321 0.607 0 40 CCAB CCOC(=O)C(=CNc1ccnn1C)C(=O)OCC 2574917 AZJHGCZMCJWWTQ-UHFFFAOYSA-N 267.285 0.842 0 40 CCAB Cc1cc(C(=O)NC[C@H](C)N2CCOCC2)no1 46269287 WVISHWARPTWRLC-VIFPVBQESA-N 253.302 0.434 0 40 CCAB C[C@H]1CN(C(=O)NCCc2cnn(C)c2)CCO1 46987910 RLSNJEYPHLATOD-JTQLQIEISA-N 252.318 0.393 0 40 CCAB CNC(=O)CCNS(=O)(=O)c1cc(C)sc1C 49154987 IUAGQLCWBBKCDA-UHFFFAOYSA-N 276.383 0.779 0 40 CCAB C[C@H](O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1 13397860 CQXZVXNVRFIVCN-IONNQARKSA-N 280.276 0.879 0 40 CCAB biogenic,in-vitro C[C@@H](NS(N)(=O)=O)c1ccc2c(c1)OCCO2 65453809 YTXSATWPAOQFAJ-SSDOTTSWSA-N 258.299 0.312 0 40 CCAB COC(=O)c1ccc(=O)n(CC(=O)Nc2cc(C)on2)c1 14381506 LXPPEIAHWULYLM-UHFFFAOYSA-N 291.263 0.570 0 40 CCAB CCCCCNC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 42845152 UHSOELWSDXQSPI-LLVKDONJSA-N 291.417 0.900 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)NCc2ccco2)CC1 95442621 UWQNHFHLIBSTHW-LBPRGKRZSA-N 281.356 0.878 0 40 CCAB CC[C@H]1CN(Cc2noc(C)n2)CCN1C[C@@H](C)O 72279733 UPSACEMCCUXQBC-PWSUYJOCSA-N 268.361 0.655 0 40 CCAB COc1cccc(-n2ccnc2S(=O)(=O)CCO)c1 75128266 ZIHJFDWDZMMGPV-UHFFFAOYSA-N 282.321 0.647 0 40 CCAB O=C(CN1C(=O)CCC1=O)NCc1ccccc1F 7884325 KTCNIJGBIRJOFQ-UHFFFAOYSA-N 264.256 0.591 0 40 CCAB CC(C)N(CC(=O)c1cnccn1)C(=O)[C@H](C)N 79435851 RQCSYOAXJXFDGH-VIFPVBQESA-N 250.302 0.244 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(CO)CO 218014169 CHYYLLUPMFXCBW-GHMZBOCLSA-N 256.323 0.168 0 40 CCAB Nc1nc(Cl)c(N)c(N[C@H]2C=C[C@@H](CO)C2)n1 77291310 RNURTQFRFNOOPJ-RITPCOANSA-N 255.709 0.643 0 40 CCAB in-vitro CCN(C[C@H]1CCN(C(=O)[C@@H](N)C(C)C)C1)C(C)=O 79417946 OPQCYGZUZRJZMN-OLZOCXBDSA-N 269.389 0.687 0 40 CCAB CCCc1nnc(SCC(N)=O)n1C[C@@H]1CCCO1 35313802 VKUGMUXUDPWARE-VIFPVBQESA-N 284.385 0.987 0 40 CCAB CC(=O)N(C)C1CCN(CC(=O)N2CCCC2)CC1 84671267 GPGAAHVJLMLMEQ-UHFFFAOYSA-N 267.373 0.552 0 40 CCAB CC(C)N1C(=O)[C@H](NC(=O)C(N)=O)c2ccccc21 40287123 BDAUVEVCZYJRMV-SNVBAGLBSA-N 261.281 0.084 0 40 CCAB CCN(CC)Cc1c(C(=O)O)[nH]c(=O)n(CC(C)C)c1=O 222653090 AARKRDINGUIIAM-UHFFFAOYSA-N 297.355 0.733 0 40 CCAB O=C(COc1ncccn1)Nc1cnc(-n2cccn2)nc1 224244725 IIBDPXRMZZIDTF-UHFFFAOYSA-N 297.278 0.470 0 40 CCAB O=C(c1cccc(F)c1)N1CC[C@H]2CN(CCO)C[C@H]21 96246079 JOGIBHVKWLSKAH-GXTWGEPZSA-N 278.327 0.964 0 40 CCAB C[C@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F 95620256 ARYFGXHPYBPFCG-NKWVEPMBSA-N 289.275 0.257 0 40 CCAB C[C@H]1OCC[C@@H]1[S@@](=O)CC(=O)NCc1ccco1 96483974 FQXFYNSKGRWLJH-CINLLBHHSA-N 271.338 0.822 0 40 CCAB COCCN(Cc1ccnn1C)C(=O)[C@@H]1CO[C@H](C)C1 331009508 VANAXCQPRDIMLW-NEPJUHHUSA-N 281.356 0.820 0 40 CCAB Cn1nccc1CN[C@@H](CO)C[C@@H](O)C(C)(C)C 330032197 JJKRRCREVFBYDL-ZYHUDNBSSA-N 255.362 0.668 0 40 CCAB CC(C)c1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2N)n1 604382348 OVYDKICWQWLCBL-FDYHWXHSSA-N 265.357 0.459 0 40 CCAB biogenic,in-vitro CN1CCC(N2CCO[C@@H](c3cnccn3)C2)CC1 257293756 QRAWURKXWYEPRT-CQSZACIVSA-N 262.357 0.944 0 40 CCAB O=C(c1cc[nH]n1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 257250899 JOMSTWXYRKEBKR-CHWSQXEVSA-N 291.282 0.813 0 40 CCAB CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(C)C)C2 604381066 CXSPYZJQHOAAHM-CYBMUJFWSA-N 267.373 0.012 0 40 CCAB biogenic,in-vitro CN1CCN(S(=O)(=O)CC2(C)CCC2)CC1=O 641349053 UVZRLZFSJZKQNK-UHFFFAOYSA-N 260.359 0.280 0 40 CCAB CO[C@H]1CCCN(C(=O)c2ocnc2C)[C@H]1CCC(N)=O 585278888 WPLGOOBDIDMGLN-QWRGUYRKSA-N 295.339 0.868 0 40 CCAB Cc1ccc(CCC(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)o1 585286044 HZVYDQNQNJHFEI-BZPMIXESSA-N 283.324 0.100 0 40 CCAB CC(C)n1nc(N)cc1C(=O)NCCCN(C)C 685936483 ACDLIXSBGKLTIZ-UHFFFAOYSA-N 253.350 0.728 0 40 CCAB O=C1[C@H]2CSCN2C(=O)N1c1ccn(CCF)n1 927262633 DMQDOSSIXWSVKY-SSDOTTSWSA-N 270.289 0.694 0 40 CCAB COc1ccccc1NC(=O)C(=O)NCC[C@@H](O)C1CC1 77108308 ZLQIQRQRGITFSG-GFCCVEGCSA-N 292.335 0.911 0 40 CCAB CCOCC(=O)NC[C@@]1(O)CCOc2ccccc21 85470303 CIYULLBDMMQAMH-AWEZNQCLSA-N 265.309 0.809 0 40 CCAB CN(C)C(=O)NCCNC(=O)c1ccc(Cl)cn1 95992111 OHLMWFKFHAZUCO-UHFFFAOYSA-N 270.720 0.736 0 40 CCAB Cc1cc(N2CCOCC2)nc(CNC(=O)C2CC2)n1 96120918 XEUULNSFHLWFQF-UHFFFAOYSA-N 276.340 0.648 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ncc1F 1889070536 JDTYLQNAIQRIKE-QMMMGPOBSA-N 272.301 0.446 0 40 CCAB CC[C@@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC 10386183 UOUGKNAARCNCFR-SSDOTTSWSA-N 265.317 0.654 0 40 CCAB Cc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1 8330609 LTLZPERTUFWFBO-UHFFFAOYSA-N 273.292 0.161 0 40 CCAB O=C(C1CC(O)C1)N1C[C@@H]2CCN(CC3CC3)C(=O)[C@H]2C1 1565546813 DYTJAVSYPSZHAE-ABXWRUBCSA-N 292.379 0.474 0 40 CCAB CN([C@@H]1CCCN(c2ncccn2)C1)S(=O)(=O)C1CC1 2086889323 IXJZPDVVGKQIPD-LLVKDONJSA-N 296.396 0.869 0 40 CCAB O=C(N[C@@H]1CCN(c2nccn3cnnc23)C1)c1ccoc1 575617785 WVOXVKRLRPUJFU-LLVKDONJSA-N 298.306 0.726 0 40 CCAB Cc1ccccc1[C@@H]1NC(=O)NC2=C1C(=O)N(CCO)C2 11665613 GHVZAOGSIGHOQG-ZDUSSCGKSA-N 287.319 0.438 0 40 CCAB CS(=O)(=O)NC[C@H](CC(=O)O)c1ccccc1 76308009 WCUAQKXXAFZKAJ-JTQLQIEISA-N 257.311 0.794 0 40 CCAB COC(=O)C(C)(C)NC(=O)Cc1c(C)noc1C 30578636 BIHWIFRGHFPXQX-UHFFFAOYSA-N 254.286 0.902 0 40 CCAB COCC(=O)Nc1ccc(N[C@@H](C)C(=O)NC(N)=O)cc1 32771671 HKHUPTRBLXFYPK-QMMMGPOBSA-N 294.311 0.267 0 40 CCAB O[C@H]1CN(Cc2ccoc2)C[C@@H]1N1CCOCC1 22919684 WTLSQODRRLKESS-STQMWFEESA-N 252.314 0.157 0 40 CCAB CCCc1n[nH]c([C@@H]2CN(C(=O)C3=COCC3)CCO2)n1 78890235 JVRNSTWHCIOEAQ-NSHDSACASA-N 292.339 0.961 0 40 CCAB CCOC(=O)[C@@H](Cc1cc(N)c(O)c(N)c1)NC(C)=O 1570214 FLIPZPZKDLZOPA-LLVKDONJSA-N 281.312 0.167 0 40 CCAB CC1(C)O[C@H]2CO[C@@]3(CO)OC(C)(C)O[C@@H]3[C@@H]2O1 4582405 PSSHGMIAIUYOJF-HAYRHPOISA-N 260.286 0.377 0 40 CCAB C[C@@H]1CCO[C@@H]1C(=O)N[C@H](C(N)=O)c1ccc(F)cc1 97146926 BAPGVHWJHISGSF-ZHAHWJHGSA-N 280.299 0.893 0 40 CCAB Oc1ccccc1N1CCN(c2cncc3nnnn23)CC1 58167871 NSLDITDIMBHLOQ-UHFFFAOYSA-N 297.322 0.552 0 40 CCAB CN(C)CCNc1c(NC[C@H]2C[C@H]3C=C[C@H]2C3)c(=O)c1=O 101693606 UREDDCQWJKVPRD-SDDRHHMPSA-N 289.379 0.880 0 40 CCAB C[C@@H](OCC1CC1)C(=O)N1CCN(c2ncccn2)CC1 95955603 ZXEXVJHFTDJUOB-GFCCVEGCSA-N 290.367 0.940 0 40 CCAB O=S1(=O)C[C@@H](NCCc2ccccc2F)[C@@H](O)C1 11999801 SQUNCHFCXNPSEY-NEPJUHHUSA-N 273.329 0.116 0 40 CCAB NC(=O)c1ccn(Cn2cc(Br)cn2)n1 62701432 PGAFIDWPROQJDM-UHFFFAOYSA-N 270.090 0.447 0 40 CCAB CC(C)[C@H](C)NC(=O)Cn1nnc2ccccc2c1=O 3617784 RNSBCFZUVGQSEB-JTQLQIEISA-N 274.324 0.952 0 40 CCAB CC(=O)N[C@]1(C(F)(F)F)NC(=O)N(CC(C)C)C1=O 3622807 DSNMOTGTZWRBEU-VIFPVBQESA-N 281.234 0.589 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@H](C)c2nnc3n2CCC3)n1 65593338 PHKKERQEDMGLMK-LLVKDONJSA-N 288.355 0.915 0 40 CCAB O=c1c(-c2ccccc2)nnc2n1CC[C@@]21CCNC1 306136369 PRLAQVMLFUMREC-OAHLLOKOSA-N 268.320 0.940 0 40 CCAB CCS(=O)(=O)NCCNC(C)(C)c1nccs1 72662895 RZANUOAFMDJNCD-UHFFFAOYSA-N 277.415 0.907 0 40 CCAB CC(C)(C)[C@H](N)C(=O)N1CCN(C(=O)c2ccco2)CC1 95427941 ADVCJLIYWKCAAR-GFCCVEGCSA-N 293.367 0.937 0 40 CCAB Cc1nc(CN(C)[C@H]2CCN([C@@H]3CCOC3=O)C2)no1 95402257 RHYAIMOYUQYIFK-WDEREUQCSA-N 280.328 0.200 0 40 CCAB Nc1ccc(N2CCN(c3ncccn3)CC2)cn1 19868657 WSQYTEDBMMBDGC-UHFFFAOYSA-N 256.313 0.780 0 40 CCAB CNC(=O)COc1ccccc1CNCCn1cccn1 69950907 OMOUAQWCTRPKNE-UHFFFAOYSA-N 288.351 0.798 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccsc2)C1=O 408548073 CUGLDSYKCQMVTE-XBXARRHUSA-N 266.278 0.814 0 40 CCAB O=C1NC[C@H](C(=O)Nc2nc(C3CC3)cs2)N1 89764716 BIJNEZCYCKJHNP-ZCFIWIBFSA-N 252.299 0.640 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NC[C@@H](C)N1CCOCC1 89900884 MKJKICZQKHKMIK-QWHCGFSZSA-N 295.387 0.292 0 40 CCAB Cn1cc(/C=C/C(=O)N2[C@H]3CC[C@@H]2CCNC3)cn1 65457014 RKBODQIHVZLLBO-MHDDQSTRSA-N 260.341 0.786 0 40 CCAB O=C(Cc1ccc(-n2cnnn2)cc1)NC[C@H]1CCCO1 32648004 LEBCXQGOOUXORM-CYBMUJFWSA-N 287.323 0.500 0 40 CCAB CC(=O)N1CC[C@@H]1c1cc(NCC[S@@](C)=O)nc(C)n1 72387642 XFPXFBGCLNLNLM-ODXCJYRJSA-N 296.396 0.869 0 40 CCAB Cc1cc(N2CCC[C@H]2CCNS(C)(=O)=O)ncn1 72369038 DGYPZIQEXHPBDU-NSHDSACASA-N 284.385 0.693 0 40 CCAB COc1cn(CC(=O)NCC(C)C)c(CO)cc1=O 70666199 WOQYVMGBAHCFAU-UHFFFAOYSA-N 268.313 0.121 0 40 CCAB biogenic NS(=O)(=O)c1ccc2c(c1)N(Cc1ccno1)CC2 72661472 DRHKQGVPTAPTIX-UHFFFAOYSA-N 279.321 0.885 0 40 CCAB CN1CCO[C@@H](c2cncc(CCC(=O)N(C)C)n2)C1 72379106 RDZGQXKITYUQLK-CYBMUJFWSA-N 278.356 0.501 0 40 CCAB CC(C)OC(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O 45540530 YSZIYAYCCCJADT-ZDUSSCGKSA-N 280.280 0.998 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccncc1 136631213 NJOCHFDYBDTNNY-NOOOWODRSA-N 274.276 0.352 0 40 CCAB CCCOC(=S)NC[C@@H]1CCS(=O)(=O)C1 40166718 ZXTVWJHNFVUSHI-QMMMGPOBSA-N 251.373 0.722 0 40 CCAB Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C1=O 226628320 GECUPEFDFNABPH-QCQGSNGOSA-N 285.299 0.800 0 40 CCAB Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCN 45796156 BGIGBSRBXXXDHV-UHFFFAOYSA-N 282.369 0.554 0 40 CCAB COCCN1C(=O)[C@]2(CC[C@@H]3CNC[C@@H]32)N=C1C 96261518 NNASXGVPQPCAFA-NTZNESFSSA-N 251.330 0.262 0 40 CCAB CCCCc1nnc(S[C@@H](C)C(=O)N(C)C)n1N 96430246 IFPQGMLISQWZPP-QMMMGPOBSA-N 271.390 0.903 0 40 CCAB Cc1oncc1C(=O)N1CC[C@H](O)[C@@H]1Cc1cnn(C)c1 96069945 PYSAEIFYHSTRRT-STQMWFEESA-N 290.323 0.535 0 40 CCAB C[C@@H]1NCCn2cc(C(=O)NCc3ccccn3)nc21 247970892 SFFGIZJNQOQMOH-JTQLQIEISA-N 271.324 0.872 0 40 CCAB CCO[C@H]1CSC2(C1)CN(C(=O)CN(C)C)C2 248001647 NSTWMXQFTXQLOQ-SNVBAGLBSA-N 258.387 0.671 0 40 CCAB CCc1noc(C)c1C(=O)N1[C@H](CN)CC[C@@H]1CC(N)=O 257285918 PJKXXJPJWFGEPA-ZJUUUORDSA-N 294.355 0.353 0 40 CCAB Cc1c[nH]c([C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 257297504 RHNGWJFGLYOAEU-SECBINFHSA-N 273.296 0.431 0 40 CCAB O=C1CO[C@@H]2CCN(Cc3ncccc3F)C[C@@H]2N1 257315674 VCJHLXBHVSNZSQ-NWDGAFQWSA-N 265.288 0.310 0 40 CCAB COc1ccc(NC(=O)N[C@H](C)c2cnn(C)c2)nn1 390834780 YOHKGCNXWXPMGQ-MRVPVSSYSA-N 276.300 1.101 0 40 CCAB Cc1noc(C)c1CN1CCOC[C@]2(CC(=O)N(C)C2)C1 585104450 NHVQELTUEYZIOR-HNNXBMFYSA-N 293.367 0.972 0 40 CCAB CNC(=O)CSc1nc2sccc2c(=O)n1C 28625197 CJUKYIXNUSWOPN-UHFFFAOYSA-N 269.351 0.833 0 40 CCAB Cc1ccc(C(=O)NCC(=O)NCc2ccnn2C)cc1 30651227 LYMYRLYSXCTSQM-UHFFFAOYSA-N 286.335 0.775 0 40 CCAB COCCN[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O 36739944 AQNYOCFRFFPJNY-HUUCEWRRSA-N 282.359 0.997 0 40 CCAB COc1ncccc1C(=O)NCC(=O)N1CCCC1 40058966 XFYXKDVAYNZUJF-UHFFFAOYSA-N 263.297 0.442 0 40 CCAB Cn1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)n1 100769164 VPYLAORAHRMFKB-NXEZZACHSA-N 290.323 0.534 0 40 CCAB NC(=O)[C@H]1C[C@H](O)[C@H](CNC(=O)OCc2ccccc2)C1 213595876 GGRMEICPZBXRHC-AGIUHOORSA-N 292.335 0.785 0 40 CCAB Cn1nccc1CN1CC2(CC(=O)N(CC3CC3)O2)C1 1549168093 TWIREHLHHACSBQ-UHFFFAOYSA-N 276.340 0.548 0 40 CCAB O=C1O[C@@]2(O)c3ccccc3C(=O)N2N2CCCC[C@H]12 5015071 SFECTOIPTKMXGH-RISCZKNCSA-N 274.276 0.571 0 40 CCAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NC1CC1 13582770 RJAVFNBKWDECRF-UHFFFAOYSA-N 298.364 0.983 0 40 CCAB Cc1cccc(S(=O)(=O)N2C[C@@H]3CCN[C@@H]3C2)c1 36284747 SVHXJHKQTRHUPO-WCQYABFASA-N 266.366 0.977 0 40 CCAB CSc1nccc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889070788 XGAGXPBTYRHPLI-JTQLQIEISA-N 294.380 0.682 0 40 CCAB c1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1 1889138842 XZEQKXKPKBXUSW-UHFFFAOYSA-N 281.323 0.846 0 40 CCAB COC(=O)c1cccc(S(=O)(=O)NCCN(C)C)c1 12141258 JVMJQVOEZSWIQP-UHFFFAOYSA-N 286.353 0.313 0 40 CCAB CN1CCCCC12CCN(C(=O)c1ncn(C)n1)CC2 1565543118 YBMNJXVOFOCVEO-UHFFFAOYSA-N 277.372 0.906 0 40 CCAB O=C(c1ccco1)N1CCN(c2ncc(F)cn2)C(=O)C1 1565523668 TZAZSJXFNKHJGR-UHFFFAOYSA-N 290.254 0.698 0 40 CCAB CNc1nc(Cl)nc(Oc2ccc(=O)n(C)n2)n1 104879 OVNWBQQPFWZSIB-UHFFFAOYSA-N 268.664 0.453 0 40 CCAB C[C@H](Cc1ccoc1)NS(=O)(=O)c1cn(C)cn1 206696917 XGDVQZRBNOWXSA-SECBINFHSA-N 269.326 0.923 0 40 CCAB O=C(NCc1cnn(-c2ccccc2)c1)[C@H]1C[C@@H](O)CN1 40834451 FKSLJTFUEYKLPK-ZIAGYGMSSA-N 286.335 0.211 0 40 CCAB C[C@H](NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)O 33440041 FHJMEBZGNAUCIQ-IUCAKERBSA-N 268.313 0.367 0 40 CCAB COc1ccc(C2=NS(=O)(=O)NC(C(=O)O)=C2)cc1 12396125 JGXGFDQDXVJUNO-UHFFFAOYSA-N 282.277 0.301 0 40 CCAB CCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 2138906 YGYJVWCTRPUMDI-UHFFFAOYSA-N 270.720 0.887 0 40 CCAB Cn1nnnc1Sc1nnnn1-c1ccccc1 3445786 LZFRBXKUZWWLAU-UHFFFAOYSA-N 260.286 0.337 0 40 CCAB CCOC(=O)CN(C)C(=O)[C@H]1CC(=O)N(C(C)C)C1 42693727 JEFCFJLFUZIOCN-JTQLQIEISA-N 270.329 0.265 0 40 CCAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC1CCCC1 6360453 OBUUPRWDQBRNLY-VXGBXAGGSA-N 276.336 0.996 0 40 CCAB CCNC(=O)NC(=O)CN1C(=O)c2ccccc2C1=O 6383839 KPTODWREHRPUGE-UHFFFAOYSA-N 275.264 0.128 0 40 CCAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCNCC1)C[C@H]2O 108624890 BHCFREMODYCRNQ-DFBGVHRSSA-N 266.385 0.996 0 40 CCAB CN1CCN(S(=O)(=O)c2ccccc2F)CC1 35085252 BSHPEODMBVIQRU-UHFFFAOYSA-N 258.318 0.762 0 40 CCAB CN1CCN(S(=O)(=O)c2cccnc2Cl)CC1 35186194 FSHXPUWMIOVPKA-UHFFFAOYSA-N 275.761 0.671 0 40 CCAB CN(C)C(=O)CN1CCOC[C@H]1c1cccn1C 97379629 RCIFGIDUDYAKLP-LBPRGKRZSA-N 251.330 0.487 0 40 CCAB CN1CC[C@@]2(CCCN(C[C@H]3CCOC3)C2)C1=O 107229103 OZNKCNZQCMYUPM-TZMCWYRMSA-N 252.358 0.967 0 40 CCAB Cn1cc(NC(=O)CCNC(=O)c2ccoc2)cn1 25310127 DYPZVYRZQGJELV-UHFFFAOYSA-N 262.269 0.772 0 40 CCAB O=C(Cn1cnnn1)Nc1cnc2ccccc2c1 44896397 MIUKIQMDARPBKS-UHFFFAOYSA-N 254.253 0.860 0 40 CCAB C[C@@H](CO)NC(=O)Nc1ccccc1S(C)(=O)=O 58342199 TZEFPXFQXKWSPS-QMMMGPOBSA-N 272.326 0.592 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1ncn(C)c1Cl 27939773 VNZLBPVFBMJUMD-ZCFIWIBFSA-N 267.738 0.387 0 40 CCAB Cc1cc(NC(=O)Cn2nnc(-c3cccc(N)c3)n2)no1 57467341 VPDHPIPPLCMQNN-UHFFFAOYSA-N 299.294 0.857 0 40 CCAB CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1 45173802 PECRYOBNUYLFSF-MNOVXSKESA-N 297.332 0.427 0 40 CCAB CCNS(=O)(=O)c1ccc(C)c(C(=O)NOC)c1 12778685 FMQZYWYJGGZDDO-UHFFFAOYSA-N 272.326 0.584 0 40 CCAB CCO[C@@H]1CN(C(=O)c2ccncn2)[C@@H]2CCCO[C@H]12 107716933 UYUBQFWLGPETDM-UPJWGTAASA-N 277.324 0.885 0 40 CCAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccn1 3376589 UVVIVWJANFSSRK-UHFFFAOYSA-N 279.296 0.863 0 40 CCAB COCCNC(=O)COC(=O)c1ccc(C)cc1 3388118 PIZATFOTUGSSEH-UHFFFAOYSA-N 251.282 0.914 0 40 CCAB CCCn1nc(C(=O)N2C[C@H](C)OC[C@H]2C)ccc1=O 45445448 UQAFJXMNGVLOOY-MNOVXSKESA-N 279.340 0.903 0 40 CCAB CN(C)C(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20245477 XMUJQJMPFUMCBP-UHFFFAOYSA-N 285.369 0.631 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@@H](c2ccc(F)cc2)C1=O 2645084 AUORCMGKQSQYEX-NSHDSACASA-N 279.271 0.507 0 40 CCAB CNC(=O)N(C)C(=O)c1cnc2c(c1)c(C)nn2C 12907591 ZFMWVHFHMUOGLN-UHFFFAOYSA-N 261.285 0.688 0 40 CCAB Cc1nc(NC(=O)CNC(=O)c2ccc3c(c2)CCC3)n[nH]1 72294994 RBJCYYGCRUHYBS-UHFFFAOYSA-N 299.334 0.970 0 40 CCAB CC1=C(C(N)=O)[C@H](c2cnn(C)c2C)NC(=S)N1 6921767 RZOQMVHARAGSAV-VIFPVBQESA-N 265.342 0.007 0 40 CCAB C[C@](O)(CN1CCC(CC(N)=O)CC1)C(F)(F)F 310976875 JBBQLZIOEVRGLM-JTQLQIEISA-N 268.279 0.887 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2NC(=O)CS[C@H]2C1 91303825 VFRZUNQGMFJYBO-YUMQZZPRSA-N 258.343 0.837 0 40 CCAB CC[C@@H](OC)C(=O)N1CCN(c2nccc(OC)n2)CC1 71839353 WHTPCMIIOMQFGY-LLVKDONJSA-N 294.355 0.559 0 40 CCAB O=C(Nc1ccncc1)N[C@H]1CCS(=O)(=O)C1 42871456 XNLQXSILRSWRES-VIFPVBQESA-N 255.299 0.390 0 40 CCAB C[C@@H]([C@@H](C)NCCCS(=O)(=O)N(C)C)n1cccn1 71882074 KPWMLSADVVEVNU-NEPJUHHUSA-N 288.417 0.704 0 40 CCAB CCC(CC)(CO)NC(=O)NCCN1CCOCC1 72312631 UZKLENMAMISPMG-UHFFFAOYSA-N 273.377 0.169 0 40 CCAB O=C(O)[C@H]1COCCN1S(=O)(=O)c1ccc(F)cc1 88376951 NWSGLWDTCIAMNM-SNVBAGLBSA-N 289.284 0.300 0 40 CCAB CS(=O)(=O)Nc1cc(C(F)(F)F)c[nH]c1=O 95944176 IAIODKSDSCSNQE-UHFFFAOYSA-N 256.205 0.765 0 40 CCAB COc1ccc(O)c(C(=O)NCCN2C(=O)CCC2=O)c1 89432464 PNDKXAHGPYZZOB-UHFFFAOYSA-N 292.291 0.280 0 40 CCAB NC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccnc(F)c1 89884777 UCAMDDBQMFSMPO-DTWKUNHWSA-N 251.261 0.605 0 40 CCAB CCCCNC(=O)CN(C)Cc1nnc(C)n1C 75572893 FVIISKGJGGBISK-UHFFFAOYSA-N 253.350 0.472 0 40 CCAB CCOC(=O)Cn1cc(C(=O)C(N)=O)c2ccccc21 408572640 ROHDMYYCHFMEOU-UHFFFAOYSA-N 274.276 0.872 0 40 CCAB CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1SC 217360791 WSOXUCRZIWSQLU-NKWVEPMBSA-N 253.345 0.261 0 40 CCAB CCO[C@@H](C)c1nccn1CCNS(C)(=O)=O 124116675 BDIBHOHVWCSYBA-VIFPVBQESA-N 261.347 0.530 0 40 CCAB CNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1 72241794 UJRBJCPSHZLPIW-NEPJUHHUSA-N 266.272 0.470 0 40 CCAB COc1cccc(N2C(=O)O[C@H]3CS(=O)(=O)C[C@@H]32)c1 217363336 XOQSHAITEYETCY-QWRGUYRKSA-N 283.305 0.817 0 40 CCAB COc1ccc([C@H](O[C@@H]2CCCNC2)C(N)=O)cc1OC 217521056 ATFQMWMYWMJVRU-RISCZKNCSA-N 294.351 0.999 0 40 CCAB CN(C(=O)CC1(N)CCC1)[C@@H]1CCC[C@H]1S(C)(=O)=O 195543658 XBBXMZUWEXTNLR-GHMZBOCLSA-N 288.413 0.682 0 40 CCAB O=S1(=O)NCC2(CCNCC2)COc2ccccc21 96145070 GEPLXXQHPFAWLO-UHFFFAOYSA-N 282.365 0.727 0 40 CCAB CO[C@@H](C(=O)NC(C)(C)C(N)=O)c1ccccc1 97236776 SAAGPLCEIPHZLX-SNVBAGLBSA-N 250.298 0.754 0 40 CCAB CNC(=O)CNC(=O)c1ncccc1-c1cccc(CN)c1 257243704 IIEQUASRIHJASF-UHFFFAOYSA-N 298.346 0.683 0 40 CCAB CN1CCN(C(=O)CCc2ccccc2)C[C@H]1C(N)=O 257214877 CNVGPSBBJGZJNQ-ZDUSSCGKSA-N 275.352 0.247 0 40 CCAB CN(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@H]1O 250223970 IVFACUHUWGVKFS-NWDGAFQWSA-N 289.784 0.930 0 40 CCAB COCc1cccc(S(=O)(=O)N(C)CCC(=O)O)c1 262344699 AACJNWBZIUPUQW-UHFFFAOYSA-N 287.337 0.928 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NCCN1CC=CCC1 280274895 PUZLYAMXNOAAQB-UHFFFAOYSA-N 276.384 0.958 0 40 CCAB CC(=O)OCC(=O)NCC1CCN(C(=O)N(C)C)CC1 390828476 BEWMZLZDDPQSKM-UHFFFAOYSA-N 285.344 0.059 0 40 CCAB Cc1nccc(O[C@H]2CCN(C(=O)c3ncccn3)C2)n1 585147461 QBRJEVHFJHDJBN-NSHDSACASA-N 285.307 0.869 0 40 CCAB CO[C@@H]1CCN(C(=O)c2cncc(C)c2)C[C@H]1CC(N)=O 585277860 QHGOFSHJYVPABM-CHWSQXEVSA-N 291.351 0.743 0 40 CCAB O=C(CN1CCC[C@@H]1CCCO)NCc1ccccn1 71904882 UGQNMZJWLGXOAY-CQSZACIVSA-N 277.368 0.935 0 40 CCAB O=C(NCc1cccnc1)[C@H]1CN(c2ccncc2)CCO1 72366438 MBPBORPSYLFBCH-OAHLLOKOSA-N 298.346 0.998 0 40 CCAB CCOc1ccc(C(=O)NS(C)(=O)=O)cc1OC 40544089 FENKSXLXPLJDSM-UHFFFAOYSA-N 273.310 0.783 0 40 CCAB CS(=O)(=O)C1CCN(C(=O)c2cccnc2)CC1 96025427 PJXBDANPADLCOZ-UHFFFAOYSA-N 268.338 0.731 0 40 CCAB COc1cccc(C(=O)N2CC(n3nccn3)C2)c1OC 888107119 NZGWJRWVVJFWMZ-UHFFFAOYSA-N 288.307 0.992 0 40 CCAB Cc1cc(CCNC(=O)N2CCOCC2)nn1C 245108402 SVXGXFMMDMVMSB-UHFFFAOYSA-N 252.318 0.313 0 40 CCAB CCNC(=O)C(=O)NC[C@H]1COC2(CCCCC2)O1 5351619 VTTQBFFTDFLJMT-JTQLQIEISA-N 270.329 0.315 0 40 CCAB CC(=O)Nc1ncc(CCC2OCCO2)c(O)n1 17039420 UIKIAGRHYLZBMQ-UHFFFAOYSA-N 253.258 0.446 0 40 CCAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](CN4CCCN34)C2=O)cc1 19169247 HQEMJOVVALKYFM-OLZOCXBDSA-N 271.320 0.789 0 40 CCAB CNCC(=O)N1CCN(c2ccc(F)cc2)CC1 19429397 YAVHLHNXACIIDR-UHFFFAOYSA-N 251.305 0.694 0 40 CCAB CCOC(=O)[C@H]1CCCN([C@H](C)C(=O)NC(=O)NC)C1 110519196 JNAGOTPMBOYJTN-ZJUUUORDSA-N 285.344 0.106 0 40 CCAB Cc1ccc(C(=O)NCC(=O)N2CCOCC2)cc1 12911398 GRLNTFFAQHFYMN-UHFFFAOYSA-N 262.309 0.584 0 40 CCAB CN(Cc1ccccn1)C(=O)c1n[nH]c2c1CNCC2 96044164 UMZGUCIOECNRAD-UHFFFAOYSA-N 271.324 0.723 0 40 CCAB CCC(=O)N1CCN(CC(=O)NC2CCCCC2)CC1 96271338 XEHUMSSPPJBPTC-UHFFFAOYSA-N 281.400 0.990 0 40 CCAB O=C(C1CC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 2055771903 HQUHGKZRJVOCPD-JQWIXIFHSA-N 272.308 0.308 0 40 CCAB Cc1ccc(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)o1 2055771676 QNJNHFQZVSLLJG-MNOVXSKESA-N 298.364 0.694 0 40 CCAB O=C(O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 20200640 SGCGWNLTDUNWJA-MRVPVSSYSA-N 280.255 0.379 0 40 CCAB COc1ccc(NC(=O)NC[C@]2(O)CCOC2)c(OC)c1 269953773 HAKVPBULLFPYPR-CQSZACIVSA-N 296.323 0.977 0 40 CCAB O=S(=O)(c1cccnc1)N1CCC(n2ccnn2)CC1 206940506 FPTBNSXJZNKFLC-UHFFFAOYSA-N 293.352 0.699 0 40 CCAB CN(C)c1cccc(C(=O)N2CC(Nc3cccnn3)C2)c1 585148733 AROFCJGDZFTMFN-UHFFFAOYSA-N 297.362 1.479 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCc1ccnn1C 30595955 HKAZIGPGGBJAMO-UHFFFAOYSA-N 270.314 0.503 0 40 CCAB NS(=O)(=O)c1ccccc1NC(=O)C(F)(F)F 40381076 GUQIAXLULILTQX-UHFFFAOYSA-N 268.216 0.835 0 40 CCAB CCS(=O)(=O)N1CCC(NCc2ccncc2)CC1 20202448 MDWHUMHDKNQYMS-UHFFFAOYSA-N 283.397 0.985 0 40 CCAB CCONC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 32902778 YUIGMCQQUJUNBZ-MRVPVSSYSA-N 297.336 0.181 0 40 CCAB CN1C(=O)c2ccc(C(=O)O[C@H]3CCOC3=O)cc2C1=O 32946376 BMKLPWZPBMYVKR-JTQLQIEISA-N 289.243 0.385 0 40 CCAB C[C@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)C[C@H](C)O1 22920482 NRFVDYJZBZHRRA-QWRGUYRKSA-N 287.323 0.912 0 40 CCAB CC[C@@H](C)CN(C)C(=O)NC1CCN(CC(=O)NC)CC1 78645002 WJIFWKBESXNKJM-GFCCVEGCSA-N 298.431 0.884 0 40 CCAB Cc1ccc(OCCNC(=O)c2ccc(=O)n(C)n2)cc1 23040155 RUZOPMUYAYHMJW-UHFFFAOYSA-N 287.319 0.898 0 40 CCAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)/N=c1\[nH]cn[nH]1 23142656 IQLVXIHVNXYPAW-VIFPVBQESA-N 277.284 0.213 0 40 CCAB CC(=O)C[C@@H](c1ccccc1)C1C(=O)NC(=O)NC1=O 3014358 OAHIOAKIKWDFBC-JTQLQIEISA-N 274.276 0.732 0 40 CCAB CC(=O)Nc1nc(NC(C)=O)c(N=O)c(NC(C)=O)n1 4582977 RQMUGTHVETWKBA-UHFFFAOYSA-N 280.244 0.750 0 40 CCAB Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1C 4587532 VFSWYCIABRLYJU-QNWHQSFQSA-N 253.298 0.154 0 40 CCAB C[C@@H](Sc1nnnn1C)C(=O)NCC(F)(F)F 12593031 ARSYOZWMYKUNKC-SCSAIBSYSA-N 269.252 0.369 0 40 CCAB COc1ccc(C(=O)COC(=O)[C@@H]2CCC(=O)N2)cc1 3241001 PQJHMBQTPATHTO-NSHDSACASA-N 277.276 0.700 0 40 CCAB CCCNC(=O)NC(=O)CN1CCN(C2CCCC2)CC1 27118795 LEJWUXGNYSHOQH-UHFFFAOYSA-N 296.415 0.782 0 40 CCAB COCC(=O)NC[C@H]1CN(c2ccc(OC)cc2)C(=O)O1 9102421 UCIALUWTLGEPGM-LBPRGKRZSA-N 294.307 0.783 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNCCn1ccnc1 58421495 YJJBHOMFSOGATR-UHFFFAOYSA-N 262.361 0.781 0 40 CCAB CN(Cc1ccncc1)S(=O)(=O)N1CCOCC1 48333311 TTYRJNGKPYKQBL-UHFFFAOYSA-N 271.342 0.090 0 40 CCAB O=C(O)[C@@H]1CCCCN1C(=O)c1ccc(O)nn1 36974751 BFNCTPSMXQTFPP-QMMMGPOBSA-N 251.242 0.262 0 40 CCAB in-vitro C[C@@H](C(=O)NC[C@@H]1Cc2ccccc2O1)n1cncn1 46277674 JDVIDFZWUGOQRG-JQWIXIFHSA-N 272.308 0.959 0 40 CCAB C[C@H](NC(=O)c1cn(C2CCNCC2)nn1)[C@H]1CCCO1 71215413 JIIODNTUWJZWJO-GXFFZTMASA-N 293.371 0.500 0 40 CCAB CN(C)c1ncnc2c1CN(CCn1cccn1)CC2 65474466 NEQXAUPEZSMDOM-UHFFFAOYSA-N 272.356 0.797 0 40 CCAB CN(Cc1ccsc1)C(=O)Cn1[nH]c(=O)ccc1=O 65566478 JBMHXHPPCQMHPU-UHFFFAOYSA-N 279.321 0.257 0 40 CCAB C[C@]1([C@@H]2CCCN(CC(F)(F)F)C2)NC(=O)NC1=O 72300763 MEXWNIYZPVZHFM-GMSGAONNSA-N 279.262 0.859 0 40 CCAB O=C(CO[N+](=O)[O-])c1ccc(C(=O)CO[N+](=O)[O-])cc1 68606043 RXMMLTJGIARBLH-UHFFFAOYSA-N 284.180 0.469 0 40 CCAB C/C=C/CS(=O)(=O)NC[C@H](O)CN1CCC(C)CC1 95433037 MUIINMNJUILAKG-OOPCZODUSA-N 290.429 0.575 0 40 CCAB COC[C@@H]1CN(c2ccc3nccnc3n2)CCO1 95403282 PDXHFIAWOZAGRJ-JTQLQIEISA-N 260.297 0.876 0 40 CCAB O=C1CC[C@H](C(=O)NCCc2ccccc2F)N1 72576366 JFXHKWRPKDXHKM-LLVKDONJSA-N 250.273 0.763 0 40 CCAB CN(Cc1ccco1)C(=O)CCCN1C(=O)CN(C)C1=O 72704752 DNPGAKBJNNEYEF-UHFFFAOYSA-N 293.323 0.912 0 40 CCAB CCOC(=O)Cc1cc(O)n2nc(C(F)(F)F)nc2n1 17045763 PXVRTJBXKGALIM-UHFFFAOYSA-N 290.201 0.954 0 40 CCAB CCOC(=O)c1c[nH]nc1S(=O)(=O)N1CCCC1 21883893 QPZMVMZSSDLKJM-UHFFFAOYSA-N 273.314 0.371 0 40 CCAB O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCC1 8586381 RNZIOPNKWAONTN-UHFFFAOYSA-N 264.281 0.591 0 40 CCAB CCNC(=O)CN(CC)S(=O)(=O)c1c(C)noc1C 8510951 BXGDSYGAWQKORO-UHFFFAOYSA-N 289.357 0.438 0 40 CCAB C[C@@H]1NC(=O)[C@H](CO)N(Cc2cccc(Cl)c2)C1=O 72233605 DWSRCBSPUDJUDP-KWQFWETISA-N 282.727 0.548 0 40 CCAB Cn1c(COC(=O)C2(C)CCCC2)cc(=O)n(C)c1=O 95946915 ITBHXXIBLRMZKJ-UHFFFAOYSA-N 280.324 0.708 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CCC(F)(F)F)CCO1 88832657 QANBWTNKJMIXRC-ZCFIWIBFSA-N 255.192 0.641 0 40 CCAB Cc1cc(N[C@@H]2CCc3nc(C)nn3C2)nc(N)n1 75582498 MITCNWALQLKTIT-SECBINFHSA-N 259.317 0.694 0 40 CCAB O=C(c1cc2c(s1)CCOC2)N1CCN(CCO)CC1 75604514 IJKOEJJQOXJBOV-UHFFFAOYSA-N 296.392 0.571 0 40 CCAB CN1CCN(CC(=O)OC2C[C@@H]3CC[C@H](C2)N3C)CC1 22942616 VQJCYVRQCZNYNU-PBWFPOADSA-N 281.400 0.402 0 40 CCAB CN(C)CC(=O)N1CCc2ncnc(-c3ccncc3)c2C1 306134722 NWAVZIJHZIFVRW-UHFFFAOYSA-N 297.362 0.985 0 40 CCAB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 218250776 UVJBVJMFMUZMMX-NWDGAFQWSA-N 270.350 0.476 0 40 CCAB CNC(=O)c1cc([C@H]2CCCN(C(C)=O)C2)n[nH]1 72380444 CJFSCCOXDPAOHK-VIFPVBQESA-N 250.302 0.495 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218540074 JCGXZSDWZYIQHX-SCRDCRAPSA-N 297.376 0.789 0 40 CCAB CC(C)(C)OC(=O)NCC1(S(C)(=O)=O)CCNCC1 217929269 UZYKHPNPHLYXHS-UHFFFAOYSA-N 292.401 0.678 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)n1cnnn1 79481804 VSTQWKSKQGJUHD-OLZOCXBDSA-N 287.323 0.558 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(CO)C(=O)O 218026860 AZPQYKROTFGSDF-NQBHXWOUSA-N 284.333 0.650 0 40 CCAB CCOC[C@H](O)CN(C)Cc1cccc(C(N)=O)c1 79099765 ZJMSVWSRYDXLRK-CYBMUJFWSA-N 266.341 0.615 0 40 CCAB C[C@@H](NC(=O)CN(C)S(=O)(=O)N(C)C)c1ccccc1 225961832 DSYIQIHCSIBPPW-LLVKDONJSA-N 299.396 0.602 0 40 CCAB COCCNC(=O)c1cccc(NC(N)=S)c1 85389722 JZJATWAXZWHRPU-UHFFFAOYSA-N 253.327 0.718 0 40 CCAB Cc1nc2ccc(N3C[C@H](C)S(=O)[C@@H](C)C3)nn2n1 329223862 YRMIIZDXXJWCJW-IUCAKERBSA-N 279.369 0.778 0 40 CCAB O=C(Cn1cccc1)Nc1cc(N2CCOCC2)ncn1 77197213 XUMUDUUOZFPKIU-UHFFFAOYSA-N 287.323 0.753 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)[C@@H]3C[C@H](O)CN3)ccc12 140774130 PCWCKAVECMRKHV-JQWIXIFHSA-N 288.303 0.763 0 40 CCAB CCNS(=O)(=O)NC[C@H](OC)c1ccccc1 96428729 MVZQIGURDHPNAI-NSHDSACASA-N 258.343 0.818 0 40 CCAB O=C(NCc1nccc(N2CCCC2)n1)c1cnccn1 96120757 VCFBSYIYZZQZEG-UHFFFAOYSA-N 284.323 0.797 0 40 CCAB CCCN1CCN(c2ncc(C(=O)O)cn2)CC1 96511723 YHWJUGAIDDCHKF-UHFFFAOYSA-N 250.302 0.707 0 40 CCAB CC(C)(C)OC(=O)[C@@](N)(Cc1cccnc1)C(=O)O 96125916 OQRZNQUJJOTXFX-CYBMUJFWSA-N 266.297 0.748 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)CNC(=O)c2ccn(C)n2)C1 96192339 RRUNTNIAMBBHRB-PHIMTYICSA-N 278.356 0.654 0 40 CCAB CS(=O)(=O)[C@@H](CO)[C@H](O)c1cccc(Cl)c1 96521767 LOUMIOJPEHRLBH-VHSXEESVSA-N 264.730 0.779 0 40 CCAB CS(=O)(=O)NC[C@H]1CN(CC2CCC2)Cc2cncn21 247533686 PRVOFRHTRHWOSY-ZDUSSCGKSA-N 298.412 0.589 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2scnc2C)Cc2cncn21 248073475 ZCQNZKGFMZTZMX-NSHDSACASA-N 291.380 0.951 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnn(C)c2)n1 257311283 UITVAJMTQJJHAU-NSHDSACASA-N 275.312 0.665 0 40 CCAB CCS(=O)(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 257216823 CWFVAVMUTHTAER-NXEZZACHSA-N 298.355 0.112 0 40 CCAB CCCn1ccc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n1 257252050 JTIZZPIVZHDVIR-VXGBXAGGSA-N 266.345 0.040 0 40 CCAB COc1cccc(CN2CCN(C(C)=O)[C@@H](C(N)=O)C2)c1 257206283 BCRYKWQALQQZLD-CQSZACIVSA-N 291.351 0.213 0 40 CCAB CCOCC(=O)NC[C@@H](O)c1ccc2c(c1)CCN2C 96362129 ATPBZZQBBCBBFO-CQSZACIVSA-N 278.352 0.865 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)/C=C/c2ccnn2C)[C@H]1O 585290668 ZPGKKBJBDPGWIR-AZTXLIBOSA-N 293.367 0.820 0 40 CCAB Cc1noc(C)c1CN1CCOC[C@@]2(CC(=O)N(C)C2)C1 585104452 NHVQELTUEYZIOR-OAHLLOKOSA-N 293.367 0.972 0 40 CCAB COc1ncccc1CN1Cc2ncn(C)c2C[C@@H]1CO 585094699 IMYMDGFOZKSGEU-GFCCVEGCSA-N 288.351 0.743 0 40 CCAB C[C@H](NC(=O)c1n[nH]c(=O)[nH]1)c1nc(C(C)(C)C)no1 75380486 LNXJJDSQNAIIFQ-YFKPBYRVSA-N 280.288 0.270 0 40 CCAB COC(=O)Cn1ncc2c(N[C@H](CO)C(C)C)ncnc21 79021891 CQWNSKNBVHLJND-SNVBAGLBSA-N 293.327 0.428 0 40 CCAB O=C([C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1)N1CCOCC1 42010770 DOIWHBXRHZUALG-CHWSQXEVSA-N 296.367 0.263 0 40 CCAB COC(=O)[C@H](C)NC(=O)[C@H]1COc2ccccc2C1 42313200 SNEBPDHHGWUTMX-GXSJLCMTSA-N 263.293 0.915 0 40 CCAB CO[C@H]1[C@H](CNC(=O)CC2CC2)COC[C@H]1OC 1615131274 VTIRROQVEMDCDF-WZRBSPASSA-N 257.330 0.579 0 40 CCAB Cn1cc(C(=O)N=c2ccn(C)[nH]2)c(C(F)F)n1 535845461 XWWBQENNFLBGOC-UHFFFAOYSA-N 255.228 0.765 0 40 CCAB CC(=O)Nc1nc(C)c(CCC2OCCO2)c(O)n1 18183236 HAIXCKFQYOPLRQ-UHFFFAOYSA-N 267.285 0.755 0 40 CCAB CCc1cnc2c(c1NCCOC)c(=O)n(C)c(=O)n2C 22767696 VBGGFQOLCFSNEL-UHFFFAOYSA-N 292.339 0.253 0 40 CCAB CCOc1nn(CC)cc1C(=O)N1CCN(C)CC1 22765323 JJATVDRZPUUFDJ-UHFFFAOYSA-N 266.345 0.689 0 40 CCAB O=C1CO[C@H]2CN(C(=O)c3cccc4ncccc34)C[C@@H]2N1 1848354315 HDKQXZIOCNRVSY-KBPBESRZSA-N 297.314 0.574 0 40 CCAB Cc1ocnc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1 2037984754 MNCFGTZEGRUVNU-QWRGUYRKSA-N 293.323 0.302 0 40 CCAB COCC(=O)N1Cc2cn(C)nc2[C@H](COC)C1 1142818496 ABYOAXJPAUQGAH-JTQLQIEISA-N 253.302 0.139 0 40 CCAB CC1CC(C(=O)N2C[C@H]3C(=O)N(CCN(C)C)C[C@H]3C2)C1 1565545633 LWNIKUNFYPBDKZ-CLRIEMFWSA-N 293.411 0.511 0 40 CCAB CC(C)N(C)CC(=O)N1CCC[C@@]2(CCN(C)C2=O)C1 1565547865 OYKCXDGZZDSBOI-OAHLLOKOSA-N 281.400 0.798 0 40 CCAB O=C(N[C@@H](O)C(Cl)(Cl)Cl)N1CCOCC1 3212770 LHNDHQQDTZLDEH-YFKPBYRVSA-N 277.535 0.717 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(C(=O)C(C)(C)C)C2)C1 2055798655 PVDBNRDIOOGPDN-UHFFFAOYSA-N 288.413 0.917 0 40 CCAB O=C(N[C@@]12CC[C@@H](O)[C@H](SC1)[C@@H]2O)c1ccccc1 100230800 TWFRZCLIGNYBCR-UHXUPSOCSA-N 279.361 0.786 0 40 CCAB Cc1nccn1CCNC(=O)C(=O)Nc1cccnc1 38719712 WDORSHIETAYNQT-UHFFFAOYSA-N 273.296 0.341 0 40 CCAB C[C@@H](CCc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1O 40288550 FBJYIKUTEXSHKY-UBHSHLNASA-N 283.393 0.755 0 40 CCAB CCOc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1C 30319620 GZXXJIWNJBNHJW-UHFFFAOYSA-N 298.364 0.514 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)NCC2CCC2)n(C)c1 31439196 XRFWPFGAGOLSTF-UHFFFAOYSA-N 285.369 0.463 0 40 CCAB O=C([C@H]1CCCN(c2cnccn2)C1)N1CCOCC1 40486154 FHEDMDLUUQZRPI-LBPRGKRZSA-N 276.340 0.552 0 40 CCAB COC(=O)CCNC(=O)CNC(=O)c1ccc(C)cc1 40412996 MCVCXGOLESLFBG-UHFFFAOYSA-N 278.308 0.404 0 40 CCAB Cc1cc(C(=O)NC[C@H](C)N2CCOCC2)on1 40509868 LOUAVPFJUCIFEQ-JTQLQIEISA-N 253.302 0.434 0 40 CCAB COCCNC(=O)CN1CCn2cccc2[C@H]1C 32489283 JTQPAWNEUZVXDX-LLVKDONJSA-N 251.330 0.627 0 40 CCAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnn(C)c1 32747875 HVMLJOQJSGDVGR-ZDUSSCGKSA-N 287.319 0.934 0 40 CCAB COc1ccc(O[C@H](C)C(=O)N2CCNC(=O)C2)cc1 42026086 VJPAYGGDFUYXJL-SNVBAGLBSA-N 278.308 0.421 0 40 CCAB CC[C@](SCC(N)=O)(C(N)=O)c1ccccc1 1561560 KTRYGOHIGFWGSZ-GFCCVEGCSA-N 252.339 0.996 0 40 CCAB CCOP(=O)(CC(=O)N[C@H](C(N)=O)C(C)C)OCC 1690629 MBZDPLXDDHXYNL-JTQLQIEISA-N 294.288 0.879 0 40 CCAB CCOC(=O)C(=O)[C@@H](C(=O)OCC)[C@@H](C)C(=O)OCC 1733682 RYNYXETZYVJRKY-BDAKNGLRSA-N 288.296 0.497 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(Cc3cccnc3)C2)C1=O 84597409 ZVZUDYGQDXXYSB-OAHLLOKOSA-N 288.351 0.986 0 40 CCAB CCO[C@@H]1O[C@H]2[C@@H]3CO[C@@](SC)(O3)O[C@@H]2[C@H]1OC 4933647 ZSHAELXJHFHWNR-XBJGVBRDSA-N 278.326 0.551 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)c1ccccc1F 6059586 GAKUEVYKTDWTFH-OIBJUYFYSA-N 253.229 0.486 0 40 CCAB CNC(=O)C1CCN(C(=O)Nc2nncs2)CC1 43130025 YJMBPUFXMZZMAR-UHFFFAOYSA-N 269.330 0.528 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CS(=O)(=O)c1nccn1C 47943362 ACDXAONUQONMRO-MNOVXSKESA-N 299.396 0.889 0 40 CCAB C[C@H](NCCn1cccn1)C(=O)N1C[C@@H](C)O[C@H](C)C1 106787680 VRHUFJMNCMSNIG-UPJWGTAASA-N 280.372 0.497 0 40 CCAB CNC(=O)[C@H](C)NC(=O)c1cc2c(C)nn(C)c2s1 55961218 YOIUZTJFIYHGSN-ZETCQYMHSA-N 280.353 0.808 0 40 CCAB Cc1cc(O)n2nc(NC(=O)c3ccco3)nc2n1 9136124 TVGVBXNPXFZNNS-UHFFFAOYSA-N 259.225 0.984 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CCOCC(F)(F)F)CCO1 43702049 KRTKCVCPJKNGSK-SSDOTTSWSA-N 285.218 0.267 0 40 CCAB O[C@@H]1[C@@H]2CO[C@H](O2)[C@@H]2O[C@H](c3ccccc3)O[C@@H]12 104034766 JOPKJLNPGQZOJZ-MJYBNVITSA-N 250.250 0.585 0 40 CCAB O=C(CCOc1cccc(F)c1)N1CCN(CCO)CC1 35200292 GGUXFDFNHUPDKZ-UHFFFAOYSA-N 296.342 0.731 0 40 CCAB Cc1nn(C)cc1-c1ccnc2nc(CC(=O)O)nn12 35655509 OACDXMFNSRMEON-UHFFFAOYSA-N 272.268 0.460 0 40 CCAB CNC(=O)[C@@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 37826683 FTTPLXFEAKZNPT-STQMWFEESA-N 275.352 0.814 0 40 CCAB COc1ccc(C)cc1-n1ncc2c(=N)n(N)cnc21 103707162 GPZBAQJQEWQHMV-UHFFFAOYSA-N 270.296 0.732 0 40 CCAB CSCCCn1c(=O)c2c(ncn2C)n(C)c1=O 44973201 KNGNXZUGAQEYAO-UHFFFAOYSA-N 268.342 0.187 0 40 CCAB CC(C)(CO)NC[C@H](O)COc1ccc(F)cc1 2143901 ZVJFFEJXYIXYEN-NSHDSACASA-N 257.305 0.926 0 40 CCAB CCCCNC(=O)Cn1cnc2ncccc2c1=O 58366576 LMGAMOTXQCBZIO-UHFFFAOYSA-N 260.297 0.708 0 40 CCAB Cc1cc(NC(=O)CCn2nc3ccccn3c2=O)no1 58304845 INEUNZRRQSFLPJ-UHFFFAOYSA-N 287.279 0.821 0 40 CCAB CO[C@@H](C)CCOC(=O)CSc1nnnn1C 95459580 HNNXDZJBUWZSLP-ZETCQYMHSA-N 260.319 0.270 0 40 CCAB O=C1c2ccccc2S(=O)(=O)N1CSc1ncn[nH]1 27532400 WSZIOPJNXZRIIQ-UHFFFAOYSA-N 296.333 0.699 0 40 CCAB O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NCCO 2508505 DCLFXHMCCKGZHC-UHFFFAOYSA-N 291.134 0.832 0 40 CCAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(N)=O)c1 22229548 GOSQSEDPVILYJX-LLVKDONJSA-N 298.364 0.642 0 40 CCAB CNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C 3414041 UVSDJJJKNQSBSB-UHFFFAOYSA-N 297.262 0.382 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N(C)[C@@H]1CCNC1 71310365 IGZMPVGGGBONGZ-SECBINFHSA-N 259.331 0.274 0 40 CCAB CN(C)CCCNC(=O)[C@@H]1CCCN(c2ncccn2)C1 9420627 RMTUARKFQAPKDE-CYBMUJFWSA-N 291.399 0.761 0 40 CCAB CCN(CC)C(=O)Cn1c(=O)n(C)c(=O)c2sccc21 6679460 CYCWATDNGMFHAU-UHFFFAOYSA-N 295.364 0.630 0 40 CCAB COc1ccc(-n2nnnc2-n2cccn2)cc1N 14988306 BFMQHEIBQXHKMG-UHFFFAOYSA-N 257.257 0.439 0 40 CCAB O=C(NC[C@]1(O)CCCc2ccccc21)[C@@H]1COCCO1 66929437 UCHQFZPHICTNNF-GOEBONIOSA-N 291.347 0.742 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC[C@H]2C(=O)O 91303180 HHTDYNSRUVDABW-VIFPVBQESA-N 298.339 0.834 0 40 CCAB CN1CCO[C@@H](CNCC(=O)N(C)Cc2ccsc2)C1 69617171 TYCIRZMTVHOMOG-ZDUSSCGKSA-N 297.424 0.627 0 40 CCAB Cc1nc(C)c(C(=O)N2CCN(C)C(=O)C2(C)C)o1 84061307 MVPBKAUVMISHOA-UHFFFAOYSA-N 265.313 0.984 0 40 CCAB O=C(NC[C@H]1CCCO1)N1CCC[C@H](N2CCCC2=O)C1 72278023 GPBXBCOFTZUGBR-QWHCGFSZSA-N 295.383 0.962 0 40 CCAB O=C(Cn1cc(CCO)cn1)NCc1ccccc1 97115073 HTHPUBJSBKFGNL-UHFFFAOYSA-N 259.309 0.734 0 40 CCAB CN(CCc1cccs1)C(=O)NCCS(C)(=O)=O 72303926 LSKASIOLSUHSNV-UHFFFAOYSA-N 290.410 0.977 0 40 CCAB CC(=O)N[C@@H](C)C(=O)N1CCC[C@@H](c2cc(C)[nH]n2)C1 89598929 OGRUCFGRFNULKC-CMPLNLGQSA-N 278.356 0.949 0 40 CCAB O=C1CC[C@H](NC(=O)c2cnc3ccccc3n2)C(=O)N1 89753702 BVWLTJKUELGTGA-JTQLQIEISA-N 284.275 0.165 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1 75602917 VKLKMFLLWYGNDM-LBPRGKRZSA-N 292.383 0.286 0 40 CCAB CC(=O)NS(=O)(=O)Cc1noc2ccccc12 22047714 HXFUTAFSEXINIW-UHFFFAOYSA-N 254.267 0.794 0 40 CCAB world Cn1ccnc1CNC(=O)c1cncc([C@H]2CCCN2)n1 72365717 WJMMCFGIDRQNLR-SNVBAGLBSA-N 286.339 0.565 0 40 CCAB O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1Nc1ccccc1 217419643 WVYYYMLJWFLSNH-UWVGGRQHSA-N 267.310 0.204 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@@H](O)c1cccn1C 75155107 QEMYLDLXGCRPLV-LLVKDONJSA-N 299.352 0.642 0 40 CCAB CC(C)OCCCn1c(N)c(C(=O)O)cnc1=O 222635081 MFQGYBFHXQVWSR-UHFFFAOYSA-N 255.274 0.339 0 40 CCAB O=C(O)CCCNC(=O)Cn1nc2c(cc1=O)CCCC2 49547537 IFVAVSJFMCLLJR-UHFFFAOYSA-N 293.323 0.103 0 40 CCAB C[Si](CNCCN)(c1ccccc1)c1ccccc1 195759194 NNXCJKCAOVVSJZ-UHFFFAOYSA-N 270.452 0.967 0 40 CCAB Cc1cc(N2CCOCC2)nc(N2CCNCC2)n1 84629360 GMNVAVYYZCEPES-UHFFFAOYSA-N 263.345 0.031 0 40 CCAB CNC(=O)C[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1 96219932 MJOUNJOKDGFCJI-JMJZKYOTSA-N 280.303 0.346 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CN(Cc3cccnc3)C[C@H]2C1 96111200 ZTEOWBOJKYRZGH-STQMWFEESA-N 281.381 0.405 0 40 CCAB O=C(O)c1cn(-c2cc(C3CC3)nc3ncnn23)cn1 96517337 VLRGAQPCTLWDQM-UHFFFAOYSA-N 270.252 0.886 0 40 CCAB CN(C)Cc1cn2c(n1)CN([C@@H]1CCOC1)CC2 96197173 AKQGJLRIHUWRHN-GFCCVEGCSA-N 250.346 0.549 0 40 CCAB CCCCN(C)C[C@@H]1OC[C@H](NC(=O)NCCC)[C@H]1O 514288512 GVAXIRDXOKIDKQ-RWMBFGLXSA-N 287.404 0.556 0 40 CCAB biogenic,in-vitro CC(C)C(=O)N1CC[C@H]2[C@@H](CC1)S(=O)(=O)CCN2C 96251529 ABDXMFIJCOCXGB-NWDGAFQWSA-N 288.413 0.362 0 40 CCAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C2CC2)C1=O 25875633 RRCUWZDHOWSVMO-AWEZNQCLSA-N 273.292 0.895 0 40 CCAB O=C(c1ccnnc1)N1CC[C@H](O)[C@@H](n2ccnc2)CC1 257325520 WTHSQBBXCMXEHT-STQMWFEESA-N 287.323 0.511 0 40 CCAB Cc1nc(O)cc([C@@H]2CN(Cc3nccn3C)CCO2)n1 257219315 DGJQROMQBAAXHQ-LBPRGKRZSA-N 289.339 0.798 0 40 CCAB CO[C@@H]1CCC[C@@H]1NC(=O)C1(S(C)(=O)=O)CCC1 252492748 MVBIOOZXAMHCSU-VHSXEESVSA-N 275.370 0.637 0 40 CCAB CC(C)c1ncc(C(=O)N2CC[C@](O)(CN(C)C)C2)cn1 257306823 SWCQXFQJQFMPOV-HNNXBMFYSA-N 292.383 0.739 0 40 CCAB OC[C@H]1COCCN1c1cc(Cl)nc(Cl)n1 390456584 AGOUKXYXIXHQTN-LURJTMIESA-N 264.112 0.981 0 40 CCAB Cn1cnn(Cc2cccc3c2OC(F)(F)O3)c1=O 585091230 QCWXFGOHFYCRBR-UHFFFAOYSA-N 269.207 0.952 0 40 CCAB O=C(CCc1cccc(Cl)c1)N[C@@H]1COC[C@@H](O)[C@H]1O 585286355 WUSBTGNWYPBKAG-BZPMIXESSA-N 299.754 0.509 0 40 CCAB CCOc1ncccc1NC(=O)N[C@H]1CCS(=O)(=O)C1 48202319 IZXDXJSWPZCXHN-VIFPVBQESA-N 299.352 0.789 0 40 CCAB O=C(CNC(=O)Nc1ccccc1F)NCCO 78517902 MBPQJIVKZNZQSZ-UHFFFAOYSA-N 255.249 0.056 0 40 CCAB CN1CCN(C(=O)CSc2ncccc2C(=O)O)CC1 19816935 YVHZXRADLNBWJI-UHFFFAOYSA-N 295.364 0.646 0 40 CCAB O=C(c1cncc(F)c1)N1CC(Cn2cncn2)C1 826630294 GYAFCGUVMOOBIW-UHFFFAOYSA-N 261.260 0.584 0 40 CCAB COC(=O)C[C@H]1CSCCN1Cc1cnn(C)c1 95966692 LESQAGYYXCOJKC-NSHDSACASA-N 269.370 0.901 0 40 CCAB CN(C)c1cccc(OC[C@H](O)CN2CCOCC2)c1 95974909 BAOQLNIUDFFSHW-CQSZACIVSA-N 280.368 0.825 0 40 CCAB C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)NC1CCC1 96413097 LJSTYVDURHBEFB-IUCAKERBSA-N 260.359 0.756 0 40 CCAB COCc1nsc(N2CC[C@H](N(C)C(C)=O)C2)n1 1888853229 WRVIHALEJSPCIK-VIFPVBQESA-N 270.358 0.742 0 40 CCAB CCCCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 13284627 WVXHRPNRQMJLPT-UHFFFAOYSA-N 268.342 0.853 0 40 CCAB Cc1nnsc1CNC(=O)[C@@]1(C)CN(C)CCO1 205682757 MVWONOXFINXFHV-LLVKDONJSA-N 270.358 0.183 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2cnc3ccccc3c2)CCO1 607854158 WTYPUDGVWXTSPW-MRXNPFEDSA-N 299.330 0.951 0 40 CCAB C[C@H](NC(=O)C1CC1)c1ccc(S(N)(=O)=O)cc1 9884958 KREFDMXZBPXXTR-QMMMGPOBSA-N 268.338 0.921 0 40 CCAB Cc1cn2nc(C(=O)NC[C@@H]3CCCO3)ccc2n1 1888856634 NHIDFBWHPYCTLD-JTQLQIEISA-N 260.297 0.947 0 40 CCAB O=C(c1cnccn1)N1CC(Oc2cccnc2)C1 238908243 RZLGMWLPVGNALG-UHFFFAOYSA-N 256.265 0.775 0 40 CCAB O=C1NC2=C(C(=O)N(CCO)C2)[C@@H](c2cccs2)N1 12346746 DGLPMTSQMIGXEK-SNVBAGLBSA-N 279.321 0.191 0 40 CCAB NC[C@H]1CCN(S(=O)(=O)c2ccccc2F)C1 50246533 ABTJRWBUXIBUNZ-SECBINFHSA-N 258.318 0.795 0 40 CCAB C[C@@H]1CCCN(CCNS(=O)(=O)c2cnn(C)c2)C1 40528140 AWCFXPWWLLCBAQ-LLVKDONJSA-N 286.401 0.430 0 40 CCAB Cc1cccc(C(=O)NC[C@@H](C)N2CCOCC2)n1 40509820 ZJRIPTGAQOOQHA-GFCCVEGCSA-N 263.341 0.841 0 40 CCAB Cc1occc(=O)c1OCc1noc(C(=O)NC2CC2)n1 32087999 RRXCXMIDWUVVIM-UHFFFAOYSA-N 291.263 0.802 0 40 CCAB Cc1nc2ccccc2n1CCNC(=O)[C@H]1C[C@H](O)CN1 40828720 VTOMPDDKERYYJC-WCQYABFASA-N 288.351 0.184 0 40 CCAB CN(CC(N)=O)[C@H](C(=O)N1CCCC1)c1ccccc1 47628717 XYRVMDHDHQPNDN-AWEZNQCLSA-N 275.352 0.767 0 40 CCAB O=C1CCN(C(=O)CSC(=S)N2CCCCC2)N1 3189827 ANBHCUKYQVPUBO-UHFFFAOYSA-N 287.410 0.754 0 40 CCAB CCCN1CCCN(c2ncccc2S(N)(=O)=O)CC1 78251405 VJUJWAJZGBSFJD-UHFFFAOYSA-N 298.412 0.651 0 40 CCAB O=C(Nc1nnc(N2CCOCC2)s1)C(F)(F)F 1418501 XBDOVSVKAXDFSJ-UHFFFAOYSA-N 282.247 0.876 0 40 CCAB O=C(NCN1CCN(c2ccccn2)CC1)c1cnccn1 4257914 ZMLWYLGWZBJBDQ-UHFFFAOYSA-N 298.350 0.381 0 40 CCAB CC(=O)NCC(=O)OCC(=O)c1ccc(OC(C)=O)cc1 6022465 GEJAANUAKNHIIC-UHFFFAOYSA-N 293.275 0.474 0 40 CCAB Cn1ccc(NC(=O)CNC(=O)c2cccc(F)c2)n1 24475606 YOQXAILEKTUGGZ-UHFFFAOYSA-N 276.271 0.928 0 40 CCAB CCOC(=O)/C(C(N)=S)=C1/NN=C(c2ccncc2)O1 108886541 AZEHALNQZATWCU-FLIBITNWSA-N 292.320 0.424 0 40 CCAB CCN1C(=O)N(CC)[C@@H]2[C@H]1NC(=O)N2CCCC(=O)O 1430473 CWUIVCYEYOLPJE-UWVGGRQHSA-N 284.316 0.306 0 40 CCAB COC(=O)CNC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 1605870 RNCFSKLCUPXAEU-SECBINFHSA-N 286.328 0.675 0 40 CCAB in-vitro CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccco3)C2)C1 108529933 YKJHFJSTRNKPEW-UHFFFAOYSA-N 298.364 0.824 0 40 CCAB COc1ccc(C)cc1[C@H](C)NC(=O)Cn1cnnn1 48275049 CLUKTCWDSYZQTE-JTQLQIEISA-N 275.312 0.868 0 40 CCAB Nn1c(S)nnc(-c2ccc(Cl)cc2)c1=O 103527021 FWDCEHMPUOLPPH-UHFFFAOYSA-N 254.702 0.961 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1cccc(-n2cnnn2)c1 3378369 DMPFAPRHPKXLTG-LBPRGKRZSA-N 273.296 0.571 0 40 CCAB O=C([C@@H]1CCOC1)N1CCN(c2ncccn2)CC1 49340609 QGGUPNQNQFLZIN-LLVKDONJSA-N 262.313 0.162 0 40 CCAB CC(C)(C)NC(=O)NC(=O)CSc1ncn[nH]1 13636179 QEZOCBDZIOHJDH-UHFFFAOYSA-N 257.319 0.521 0 40 CCAB Cc1ccc(CNC(=O)N[C@@H](C)CN2CCOCC2)n1C 65452553 ULPAALCWVMZAPE-LBPRGKRZSA-N 294.399 0.853 0 40 CCAB CC(C)[C@H](C)NC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21 14076718 XNPVVYVLUSPDLF-JTQLQIEISA-N 289.335 0.851 0 40 CCAB CN1CCO[C@@H](CNC(=O)CSCc2ccncc2)C1 65554011 PIUIDKFCBAJBGZ-ZDUSSCGKSA-N 295.408 0.762 0 40 CCAB Nc1nccnc1C(=O)NCC(=O)OCc1ccccc1 14706684 FFCPETXFSWDYFZ-UHFFFAOYSA-N 286.291 0.532 0 40 CCAB COc1cc(/C=C/C(=O)NCCO)cc2c1OCO2 15085919 OGOIZBYPMVBIFD-NSCUHMNNSA-N 265.265 0.546 0 40 CCAB O=S(=O)(NCC[C@H](O)c1ccccc1)c1c[nH]cn1 95433292 ZGHNLNTWUNVTSM-NSHDSACASA-N 281.337 0.812 0 40 CCAB O=C(CN[C@H]1CCc2ncnn2C1)Nc1cccnc1 71871762 GGNWEIXJBHPRRL-NSHDSACASA-N 272.312 0.216 0 40 CCAB Cc1cc(N2CCO[C@H](Cn3cccn3)C2)nc(N)n1 69376561 SKYKPXBJYGUVCQ-NSHDSACASA-N 274.328 0.469 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2n[nH]c3c2CCC3)CC1 71871277 NZJSWEXZVSIOJS-SNVBAGLBSA-N 278.356 0.037 0 40 CCAB Cc1ccccc1CC(=O)N(C1CC1)[C@@H]1CC(=O)NC1=O 69517757 AHOSDJUDCXNOIA-CYBMUJFWSA-N 286.331 0.944 0 40 CCAB CC(C)c1nccn1CC(=O)N[C@@H]1CCCCNC1=O 97053470 YNBURNYWOPRUBR-LLVKDONJSA-N 278.356 0.791 0 40 CCAB Cc1cc(N(C)C)nc(N2CCC[C@H]2C(=O)N(C)C)n1 72237813 YDCQVALMECICJR-NSHDSACASA-N 277.372 0.908 0 40 CCAB CC(C)C[C@H](CNC(=O)[C@@H]1COCCO1)C(=O)O 94702118 XIUHXBIRHADERI-ZJUUUORDSA-N 259.302 0.265 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1cnccn1 24689872 MJZNKSOTKQAFPY-SNVBAGLBSA-N 298.368 0.021 0 40 CCAB CC(C)[C@H](NC1CCOCC1)C(=O)N[C@@H](C)CO 95945511 XKMGOQCATDNVSO-JQWIXIFHSA-N 258.362 0.277 0 40 CCAB O=C(N[C@H]1C[C@H]2CC[C@H]1O2)N(CCO)CC1CC1 110681718 WVVXDOSPODOBGF-GRYCIOLGSA-N 254.330 0.720 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cccs1 25033374 AJIGLMJVLUUICF-QMMMGPOBSA-N 282.321 0.252 0 40 CCAB COc1cccc2c1N(CC(=O)N1CCNC1=O)CCC2 26338604 XTTWZIAIBMOSOB-UHFFFAOYSA-N 289.335 1.000 0 40 CCAB COC(=O)[C@H]1C[C@@H](O)CCN1CC1CCOCC1 65425811 XEAKAWPZDRJITA-NWDGAFQWSA-N 257.330 0.411 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCc1cnn(C)c1 32610765 NOPVDOBBGBJLSF-UHFFFAOYSA-N 270.314 0.503 0 40 CCAB O=C(O)c1cc(N2CCS(=O)(=O)CC2)ccn1 36163156 FJJWUOJQEMHMRK-UHFFFAOYSA-N 256.283 0.015 0 40 CCAB COc1cc2[nH]cc(C(=O)NCCO)c(=O)c2cc1OC 35289321 UDRRGPNVVHLLSV-UHFFFAOYSA-N 292.291 0.267 0 40 CCAB O=S(=O)(NCC1=CCNCC1)c1cccs1 129413837 CUANEIAFBGTXTO-UHFFFAOYSA-N 258.368 0.946 0 40 CCAB CCOC[C@]1(C(N)=S)CC[C@@H](S(C)(=O)=O)C1 217941850 YNNRYNCZXLRKNJ-SCZZXKLOSA-N 265.400 0.893 0 40 CCAB COC(=O)c1ccc(Sc2nncn2N)c(N)c1 70462383 IKLAOYZLRBSHRU-UHFFFAOYSA-N 265.298 0.512 0 40 CCAB COCC(=O)N1CCN([C@@H](C)C(=O)NC(C)(C)C)CC1 47997195 XCMBXPAJWYXKOD-NSHDSACASA-N 285.388 0.080 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2C[C@H](C)C[C@@H](C)C2)n(C)n1 96192418 BWRMBRFQOQIKKM-GHMZBOCLSA-N 292.383 0.963 0 40 CCAB CC(=O)N1C[C@H]2CCCN(Cc3cnn(C)c3)[C@H]2C1 96246249 SHMLJXGVRWPNEW-KGLIPLIRSA-N 262.357 0.863 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](O)[C@@H]1Cc1ccccc1 96200047 NMGYYRPSXIAAJC-UONOGXRCSA-N 276.336 0.327 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nnc(C)n2C1 97198992 ZQNCYAHJDIQQSS-RYUDHWBXSA-N 291.355 0.028 0 40 CCAB Cn1ccc(C(=O)NCC(=O)Nc2nccs2)n1 96192345 HPAVHMYFJJFXQM-UHFFFAOYSA-N 265.298 0.245 0 40 CCAB Cc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C(N)=O)C2)c(F)c1 96470766 DGMBTWSBDGATEV-BXKDBHETSA-N 280.299 0.849 0 40 CCAB CN(C)CCN1CCO[C@H]2CN(C(=O)N3CCCC3)C[C@H]21 96054317 GFBLPGKZOMDZGS-KGLIPLIRSA-N 296.415 0.149 0 40 CCAB CCC(C)(C)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 95989046 APYPHVGLQXBOAJ-JTQLQIEISA-N 276.402 0.915 0 40 CCAB O[C@H](CN1CCc2ccccc2C1)Cn1cnnc1 96484676 NQEHBTVJKZILNJ-CQSZACIVSA-N 258.325 0.697 0 40 CCAB O=C(N[C@H]1CCCNC1=O)c1cccc(-c2cncnc2)n1 257208859 BNVNXJCPVGKJJZ-LBPRGKRZSA-N 297.318 0.547 0 40 CCAB Cc1cccc(OCCN2CCN(S(C)(=O)=O)CC2)c1 52797761 DBPMGBDNTBDLQK-UHFFFAOYSA-N 298.408 0.951 0 40 CCAB O=C(NCc1nc2cc(Cl)ccc2[nH]1)[C@@H]1CNCCO1 257286552 PLZRGMAZFFXBOO-NSHDSACASA-N 294.742 0.821 0 40 CCAB CNc1ncccc1CN1C[C@@H]2OCC(=O)N(C)[C@H]2C1 257329023 XIBPLWLNNTVETL-RYUDHWBXSA-N 276.340 0.165 0 40 CCAB Cn1nccc1CCC(=O)N1CCOC[C@@H]1c1ccn[nH]1 257334936 YHXVPUMYYYZQMR-CYBMUJFWSA-N 289.339 0.676 0 40 CCAB CCS(=O)(=O)N1CCO[C@H](c2nccc(C)n2)C1 257316920 VHOQRQSWIGWHIJ-JTQLQIEISA-N 271.342 0.508 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cn(C)nc1C 257294657 QVCMVCUOARDDMI-LBPRGKRZSA-N 289.339 0.974 0 40 CCAB Cn1nccc1CN1CCO[C@@H](c2cccc(N)n2)C1 257279570 OHGLJLLOKMQOOM-CYBMUJFWSA-N 273.340 0.971 0 40 CCAB CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)CC3CC3)C[C@@H]21 585094077 AJURPJNZZCEBJU-JHJVBQTASA-N 252.358 0.822 0 40 CCAB CCN(C(=O)c1ccc(F)c(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O 585286580 MFLUSJYIUSIVMO-MCIONIFRSA-N 297.326 0.717 0 40 CCAB NC(=O)c1cnn([C@@H](CC(=O)O)C(F)(F)F)c1 685936537 DSPIXUDDDRTXHI-YFKPBYRVSA-N 251.164 0.560 0 40 CCAB NCC[C@@H]1CCCCN1C(=O)CN1CCCC1=O 70149163 HBDYWAGWMQFETN-NSHDSACASA-N 253.346 0.339 0 40 CCAB Cc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1F 70817596 PQHCKXYBAWKLGJ-UHFFFAOYSA-N 286.328 0.964 0 40 CCAB Cc1csc(=O)n1CCN1CCN(C(=O)N(C)C)CC1 44917877 RQTSBIQDHJIVAZ-UHFFFAOYSA-N 298.412 0.517 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(Cc3ccno3)C2)C1=O 89869853 DIWOAIWYBBHVTO-ZDUSSCGKSA-N 278.312 0.579 0 40 CCAB COCC(=O)N1CC[C@H](Oc2cncc(OC)n2)C1 225392251 AWOMFCCCQVLIDE-VIFPVBQESA-N 267.285 0.111 0 40 CCAB CCN1C(=O)C(=O)N(CC(=O)NCc2cccs2)C1=O 5878599 QOGZGTOCOHKXFE-UHFFFAOYSA-N 295.320 0.175 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2nccn3nccc23)CCO1 1889085886 DFZHENUDLWJAPV-GFCCVEGCSA-N 287.323 0.213 0 40 CCAB C[C@H]1CN(S(=O)(=O)CCCC(=O)O)C[C@H](C)O1 20244776 DMFQSMHNWJCNEM-IUCAKERBSA-N 265.331 0.290 0 40 CCAB NC(=O)C1CCN(CC(=O)Nc2cccc(F)c2)CC1 7435786 BMUDNIFNTQCEBE-UHFFFAOYSA-N 279.315 0.962 0 40 CCAB CCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O 128063114 RHUHCNGIGAYGHK-UHFFFAOYSA-N 270.354 0.584 0 40 CCAB C[C@H](C(=O)NN1CCOCC1)n1nc(C2CC2)ccc1=O 575619131 HCULISYQGLGRKP-SNVBAGLBSA-N 292.339 0.045 0 40 CCAB CCc1noc(CS(=O)(=O)[C@H](C)C(=O)NC2CC2)n1 40106345 WEBSEEHKKHDOJJ-SSDOTTSWSA-N 287.341 0.214 0 40 CCAB CC(C)Cc1nc(CS(=O)(=O)c2nncn2C)no1 40540006 OXWURMPOVAJFJL-UHFFFAOYSA-N 285.329 0.371 0 40 CCAB CC(C)c1noc(CCC(=O)N[C@H]2CCCCNC2=O)n1 40522066 PTWDVFPERZNPLC-JTQLQIEISA-N 294.355 0.911 0 40 CCAB CC[C@@H](C)NS(=O)(=O)c1cc(C(N)=O)n(C)c1 32770505 GQLJEFYJGABOEJ-SSDOTTSWSA-N 259.331 0.201 0 40 CCAB NC(=O)[C@@H]1CCCCN1Cc1nnnn1-c1ccccc1 32759300 PNNLQLADRLCWML-LBPRGKRZSA-N 286.339 0.502 0 40 CCAB CC(C)NC(=O)CNC(=O)CCNC(=O)c1ccco1 22764986 OSGUESVNWJKXGH-UHFFFAOYSA-N 281.312 0.040 0 40 CCAB CNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 47427795 PJDOAAZBIPQORM-UHFFFAOYSA-N 283.353 0.228 0 40 CCAB NS(=O)(=O)c1cccc(CNC[C@H]2CCOC2)c1 37649932 QAHUJHYDEPJWHX-LLVKDONJSA-N 270.354 0.460 0 40 CCAB CC[C@H](Sc1nnc2[nH]c(=O)cc(C)n12)C(=O)OC 4249986 WOKLEERAZUNCMS-ZETCQYMHSA-N 282.325 0.770 0 40 CCAB Nc1nc(S(=O)(=O)Cc2ccccc2F)n[nH]1 8015681 ZWAZHTFVWCCHRH-UHFFFAOYSA-N 256.262 0.500 0 40 CCAB CCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3276805 DHIDSSFRXLUFLN-UHFFFAOYSA-N 260.297 0.599 0 40 CCAB in-vitro CCN(CCO)S(=O)(=O)c1ccc2c(c1)CCO2 37897461 KVYVCOYMXBTNIR-UHFFFAOYSA-N 271.338 0.624 0 40 CCAB O=c1[nH]cc(NC(=S)Nc2ccccc2)c(=O)[nH]1 28047507 QSPUQCDJZNNLDY-UHFFFAOYSA-N 262.294 0.872 0 40 CCAB COC(=O)CNc1ccccc1C(=O)N1CCC[C@H](O)C1 58394035 PZFJLMLUEQAFSX-NSHDSACASA-N 292.335 0.868 0 40 CCAB O=C(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 23292055 XEKJTLYUCAERFV-UHFFFAOYSA-N 278.308 0.618 0 40 CCAB COCCN1CCCN(c2nccc(OC)n2)CC1 60340037 KZWWTISXRSKQEZ-UHFFFAOYSA-N 266.345 0.644 0 40 CCAB COC(=O)CC(=O)c1cnc2sccn2c1=O 48622942 KTNFODZIFGQZTQ-UHFFFAOYSA-N 252.251 0.502 0 40 CCAB CN1CCC[C@](O)(CNCc2cnc3ccccn23)C1=O 64157901 NIINICCVWUPSSA-HNNXBMFYSA-N 288.351 0.407 0 40 CCAB CS(=O)(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 4158632 GQFNKQRCDYPYFT-LLVKDONJSA-N 289.378 0.640 0 40 CCAB Cc1cc2c(cc1S(=O)(=O)O)n(C)c(=O)n2C 20397422 OBBDBSCSCGOCJB-UHFFFAOYSA-N 256.283 0.432 0 40 CCAB C[C@H]1CCCCN1C(=O)CSc1nc(N)nc(N)n1 5230997 ZECYPYPRTUQXRO-ZETCQYMHSA-N 282.373 0.529 0 40 CCAB c1ccc(-n2nnnc2Sc2ccc3nnnn3n2)cc1 14136096 HLKOKTPSTMRUIU-UHFFFAOYSA-N 297.307 0.646 0 40 CCAB CNC(=O)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 65610245 GFNQVKRNBKTYBD-QWRGUYRKSA-N 282.340 0.714 0 40 CCAB Cn1c(CNC(=O)c2ccccc2F)cc(=O)n(C)c1=O 6662410 ZKJNMIBMJISLSQ-UHFFFAOYSA-N 291.282 0.153 0 40 CCAB CC(C)n1cc(CN2CCN(C)[C@@H](CCO)C2)cn1 19841273 PQUYRLXJSLCYCN-AWEZNQCLSA-N 266.389 0.962 0 40 CCAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(=O)[nH]c1 16050784 QMAYVPNMMQPMHW-NSHDSACASA-N 286.287 0.945 0 40 CCAB CCCCc1nc(CNC[C@@H]2CN(C)CCO2)no1 69626427 PTGKLCHLKKRVKI-LLVKDONJSA-N 268.361 0.832 0 40 CCAB Cn1c(CSc2ccccn2)cc(=O)n(C)c1=O 8708566 GLAKMRFCEZBLPU-UHFFFAOYSA-N 263.322 0.771 0 40 CCAB O=C(N1CCNCC1)N1CCN(Cc2ccccc2)CC1 19273652 MCOHNTQAHQKXGO-UHFFFAOYSA-N 288.395 0.829 0 40 CCAB C[C@H]1C[C@@H](C)CN(C(=O)CNc2nn(C)cc2C(N)=O)C1 97048086 CECLYHAKZCOSRD-AOOOYVTPSA-N 293.371 0.435 0 40 CCAB O=C(NC[C@H]1CCCO1)N1CCC[C@@H](N2CCCC2=O)C1 72278024 GPBXBCOFTZUGBR-CHWSQXEVSA-N 295.383 0.962 0 40 CCAB NC(=O)CCCC(=O)NCC(=O)Nc1ccccc1 97101389 URUUKQBGPNOPLZ-UHFFFAOYSA-N 263.297 0.397 0 40 CCAB COCCN1CCC(CNC(=O)c2nccnc2N)CC1 89414325 WSMWACWIAUBYMR-UHFFFAOYSA-N 293.371 0.147 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)NC1CCC(NS(C)(=O)=O)CC1 89920468 DAKHCJNMLREFLB-SFXRXQKFSA-N 274.386 0.619 0 40 CCAB C[C@@H](CO)N(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 89901459 MMJNAJOZVDHWFX-GXTWGEPZSA-N 290.363 0.874 0 40 CCAB Cc1cccc(N2C[C@]3(CNCCOC3)OCC2=O)c1 306139828 UBTXMRQKGFOJEN-HNNXBMFYSA-N 276.336 0.717 0 40 CCAB COc1ccccc1[C@H]1CN(C(=O)CO)CCN1C(C)=O 72366624 NGKPBFMCZSSMFB-CYBMUJFWSA-N 292.335 0.419 0 40 CCAB CNC(=O)c1cccc([C@@H]2CCCN(C(=O)CO)C2)n1 72380844 IFMCOUABFDWOJO-SNVBAGLBSA-N 277.324 0.140 0 40 CCAB O=C(CS(=O)(=O)Cc1ccccc1)N[C@H]1CCCOC1 72389675 WGQORNYPCULNJN-ZDUSSCGKSA-N 297.376 0.897 0 40 CCAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)N1CCC1 32809766 QRAWYYJVNWMBED-UHFFFAOYSA-N 287.363 0.677 0 40 CCAB Cc1ccccc1N1C(=O)C[C@H](N2CCN(C)CC2)C1=O 36633841 FMBNKLYIAQRKGT-AWEZNQCLSA-N 287.363 0.874 0 40 CCAB CC(C)N(C(=O)CN1CCCC[C@H]1C(N)=O)C(C)C 44871285 NWHJVNLTULQRLJ-LBPRGKRZSA-N 269.389 0.972 0 40 CCAB COC(=O)c1nc(N2CCOCC2)ncc1Cl 72221177 CURCBHCTRFNWAJ-UHFFFAOYSA-N 257.677 0.753 0 40 CCAB NC[C@H]1CCN(Cc2cccc(F)c2)S1(=O)=O 222536974 OKRBXDQJJBOEHQ-LLVKDONJSA-N 258.318 0.689 0 40 CCAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1 44300271 GAZFWAVSPPBWFO-SECBINFHSA-N 269.301 0.941 0 40 CCAB COC(=O)[C@@H]1[C@@H](O)CCCN1Cc1nc(C)cs1 225454865 BPLVQQAGISVZBK-ONGXEEELSA-N 270.354 0.950 0 40 CCAB COCCNC(=O)Cc1csc(Nc2ncccn2)n1 49029382 JJVRJFSWGWUSAY-UHFFFAOYSA-N 293.352 0.982 0 40 CCAB Cn1nccc1C(=O)NCCC(=O)NCc1ccco1 96192373 RMWAZODWBQWKLY-UHFFFAOYSA-N 276.296 0.449 0 40 CCAB O=C(NCc1ccncc1)C1=NO[C@]2(CCCNC2)C1 96225272 WYZHLVGKWYYJJA-CQSZACIVSA-N 274.324 0.596 0 40 CCAB Cc1cc(N(C)C)nc(CNC(=O)c2snnc2C)n1 96120966 ZPPLNXGPEHQCNJ-UHFFFAOYSA-N 292.368 0.941 0 40 CCAB O=C(NC[C@H]1CCCO1)c1noc(-c2ccc[nH]c2=O)n1 96125556 VHLNBDNCZIAPMA-MRVPVSSYSA-N 290.279 0.334 0 40 CCAB Cn1ncc(Br)c1CS(=O)(=O)NC1CC1 96524427 LXRAGYNZZAPPAW-UHFFFAOYSA-N 294.174 0.764 0 40 CCAB COC[C@]1(N)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 242390319 AKKUXXIJJDOKPQ-UPJWGTAASA-N 285.365 0.550 0 40 CCAB COc1ccc(F)cc1C(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1 257259353 KXYDLDCXWLGPBW-VXGBXAGGSA-N 296.298 0.156 0 40 CCAB CCCc1cc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)no1 257339282 ZBBCBKJKVQUQAF-JTQLQIEISA-N 294.355 0.116 0 40 CCAB COc1cc(CNc2cc(C(N)=O)n(C)n2)ccc1O 256051223 IGYZCFXSPKIXMV-UHFFFAOYSA-N 276.296 0.845 0 40 CCAB Cc1cnc(C(=O)N2CCOC[C@H]2c2ccn[nH]2)cn1 257209171 BPGZNLKRIKSWME-LBPRGKRZSA-N 273.296 0.722 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@@H]1c1ccncn1 257237436 HGLOIPPKCCVETA-SNVBAGLBSA-N 256.331 0.420 0 40 CCAB COc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1C=O 352067680 WPUOPTOBMLJXEH-UHFFFAOYSA-N 281.117 0.156 0 40 CCAB CO[C@@]1(CNC(=O)C(=O)Nc2cccnc2)CCSC1 96097718 UBLMCHPXGOAXFW-CYBMUJFWSA-N 295.364 0.658 0 40 CCAB CCO[C@@H]1CCOC2(C1)CN(S(=O)(=O)C(C)C)C2 575404040 LSUGJNWITMBFAB-LLVKDONJSA-N 277.386 0.995 0 40 CCAB Cc1nnsc1C(=O)N1CC[C@@H](Oc2ccncn2)C1 575605038 GDROMJSZRTXQGX-SECBINFHSA-N 291.336 0.930 0 40 CCAB O=S(=O)(C[C@@H]1CCCCO1)N[C@H]1C[C@@H](O)C12CCC2 585091895 BHHXKNMWOCCQGN-SDDRHHMPSA-N 289.397 0.778 0 40 CCAB CC(=O)N[C@H](C(=O)NCC(C)(C)N1CCOCC1)C(C)C 40459629 BNOZBZOXKINPFJ-ZDUSSCGKSA-N 299.415 0.374 0 40 CCAB COCCNC(=O)NC[C@@]1(O)CCc2ccccc2C1 85560500 JCMQUCRPDWJLHS-OAHLLOKOSA-N 278.352 0.852 0 40 CCAB COCCNC(=O)CN1CCN(Cc2cccs2)CC1 89414612 SDZSIUBAGYHRTM-UHFFFAOYSA-N 297.424 0.628 0 40 CCAB CN1c2ccccc2O[C@@H]2CC[C@@H](NC(N)=O)[C@@H](O)[C@@H]21 1848354644 MBBHHMAMSHVIBA-HUXSOILUSA-N 277.324 0.444 0 40 CCAB CCOC(=O)c1ccc2c(=O)n(CC)c(=O)n(C)c2n1 2087043841 NBJPBJXJMBVMED-UHFFFAOYSA-N 277.280 0.292 0 40 CCAB O=C1C(=O)N(CO)c2ccc(Br)cc21 2099687 RCJWNUDAHFJKGE-UHFFFAOYSA-N 256.055 0.928 0 40 CCAB biogenic COc1ccccc1S(=O)(=O)N1CC[C@H](N)C1 50242473 SDCUHQHMLUHRIH-VIFPVBQESA-N 256.327 0.417 0 40 CCAB CC(=O)N[C@@H](C(=O)NCC(C)(C)N1CCOCC1)C(C)C 40459631 BNOZBZOXKINPFJ-CYBMUJFWSA-N 299.415 0.374 0 40 CCAB NC(=O)[C@H]1CN(C(=O)C2(c3ccccc3)CCC2)CCO1 50852809 GZEKTHYVMDSMGF-CYBMUJFWSA-N 288.347 0.821 0 40 CCAB O=C1C[C@H](N2CCOCC2)C(=O)N1c1ccc(F)cc1F 100932427 YMZBBWKHNAYZBO-LBPRGKRZSA-N 296.273 0.929 0 40 CCAB COC[C@H](C)NC(=O)c1sccc1-n1cnnn1 40513013 XRKWFYLOQPVGPU-ZETCQYMHSA-N 267.314 0.489 0 40 CCAB NC(=O)COc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1 37589004 UKNMTTXCGOMTPF-UHFFFAOYSA-N 292.291 0.240 0 40 CCAB CN1CCN(CC(=O)NCC2CCCCC2)CC1 1367349 FJYJXAPLSWPXAC-UHFFFAOYSA-N 253.390 0.930 0 40 CCAB CN1CCC[C@@H](CNC(=O)NC[C@@H]2CCCO2)C1 78797233 KXXIMSJKARLUEM-RYUDHWBXSA-N 255.362 0.806 0 40 CCAB CCOc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 1694197 WPIADKKCDYBQQN-UHFFFAOYSA-N 295.388 0.698 0 40 CCAB CC(C)CO[C@H](C)C(=O)N[C@@H]1CCCCNC1=O 42480541 VXVOWUFQAYGASC-GHMZBOCLSA-N 256.346 0.832 0 40 CCAB C[C@H](C(N)=O)N1CCN(C(=O)Nc2ccccc2F)CC1 79064452 LVYKTWBGNIMTRB-SNVBAGLBSA-N 294.330 0.849 0 40 CCAB Cc1sc2ccccc2[n+]1C[C@@H](O)CS(=O)(=O)O 3043098 WXHMYAFUJOOFPI-SECBINFHSA-O 288.370 0.746 0 40 CCAB C[C@H](OC(=O)c1ccccc1S[C@H](C)C(N)=O)C(N)=O 6424202 YBLCUFNBZGKBPF-JGVFFNPUSA-N 296.348 0.683 0 40 CCAB CC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O 1383279 AAWVOVIKBWIHJB-UHFFFAOYSA-N 265.656 0.777 0 40 CCAB COCCNC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 95377657 YDIXICUTQLAPJH-UHFFFAOYSA-N 297.355 0.394 0 40 CCAB CNC(=O)c1cc(S(=O)(=O)NCCOC)ccc1C 44867007 UUCUXRBCLKDHLW-UHFFFAOYSA-N 286.353 0.279 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CC[C@H](C(=O)O)C1 62119029 XBHICRGMEMPMLV-JTQLQIEISA-N 265.313 0.513 0 40 CCAB CC(C)[C@H](O)CCN[C@@H]1CCC[C@@H]1S(C)(=O)=O 97033364 YXYYEXWTJVOPOY-UTUOFQBUSA-N 263.403 0.949 0 40 CCAB O=C(NCc1cn[nH]n1)c1ccc(-n2cnnc2)cc1 97011682 MKYBQDMLRQDEJJ-UHFFFAOYSA-N 269.268 0.315 0 40 CCAB C[C@H](CC(=O)N1CC[C@]2(C1)NC(=O)NC2=O)C(C)(C)C 72290616 AYJWNYVVDQIWOV-YMTOWFKASA-N 281.356 0.869 0 40 CCAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1 100171195 PKBOQYMJBKCFPT-WFGGJUAMSA-N 285.299 0.800 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(-c2ccco2)[nH]n1 28993910 XCJMEZLHHOBAMD-MRVPVSSYSA-N 295.320 0.587 0 40 CCAB O=C(CC[C@@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1 46174125 FLQPQJGZRBWBCD-ZJUUUORDSA-N 261.343 0.249 0 40 CCAB C[C@@H]1COCCN1C(=O)[C@H]1CCCN(c2cnccn2)C1 46254353 ZEAIHQCNVTXXHP-OLZOCXBDSA-N 290.367 0.940 0 40 CCAB CC1CCC2(CC1)NC(=O)N(CCS(C)(=O)=O)C2=O 49001921 DMFMZCCMOZEUDY-UHFFFAOYSA-N 288.369 0.532 0 40 CCAB Cc1cnc(C(=O)Nn2cnc3ccccc3c2=O)cn1 14142175 YPTIBRCESVIOCM-UHFFFAOYSA-N 281.275 0.879 0 40 CCAB O=C(Cn1c(=O)cnc2ccccc21)N1CCOCC1 7778633 NMRNJJSGOMIQTG-UHFFFAOYSA-N 273.292 0.255 0 40 CCAB C[C@H](N[C@H](C)Cn1cccn1)C(=O)NCC(F)(F)F 69349827 XGRHBMJVALNUIB-BDAKNGLRSA-N 278.278 0.928 0 40 CCAB CC(=O)NCCCC(=O)N1CCC[C@@H](n2cccn2)C1 69453614 DDWIVYRKQYDNDR-CYBMUJFWSA-N 278.356 0.963 0 40 CCAB Cc1cc(NC(=O)CCN2CCN(C[C@@H](C)O)CC2)no1 69842378 KVCXNRSTKTZIEC-LLVKDONJSA-N 296.371 0.310 0 40 CCAB Cc1ccc(-c2cc(C(=O)NCc3nnn[nH]3)[nH]n2)o1 97413298 BGRQTFMFLJVDDB-UHFFFAOYSA-N 273.256 0.421 0 40 CCAB Cc1csc(C(C)(C)NCCNS(C)(=O)=O)n1 72663090 HOEODGDMUFXPCU-UHFFFAOYSA-N 277.415 0.825 0 40 CCAB O=C(NCc1ccco1)[C@@H]1COC[C@H]2CNC[C@@H]12 306143724 YKNBAMQUMYSBQG-YUSALJHKSA-N 250.298 0.378 0 40 CCAB COC(=O)[C@H](NCc1nnnn1C1CC1)C(C)(C)C 89621477 INTCIMOJNGODRA-JTQLQIEISA-N 267.333 0.685 0 40 CCAB C[C@@H]1C[C@@H](N(C)CC(=O)N2CCOCC2)CCN1C 76040387 UYUKSNYHGLYJHU-OLZOCXBDSA-N 269.389 0.260 0 40 CCAB CNC(=O)[C@@H]1CCc2[nH]nc(-c3cnn(C)c3)c2C1 306141231 VOYPOPUDRQKWRE-MRVPVSSYSA-N 259.313 0.661 0 40 CCAB Cc1nc(N)c(I)c(=O)[nH]1 217587545 VSDCPGGDBLUNOT-UHFFFAOYSA-N 251.027 0.265 0 40 CCAB CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1SC 217360702 WSOXUCRZIWSQLU-RNFRBKRXSA-N 253.345 0.261 0 40 CCAB CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)CN)C1 79408993 GERGCRPXTLISRV-JTQLQIEISA-N 271.361 0.708 0 40 CCAB O=c1c2c([nH]n1[C@@H]1CCS(=O)(=O)C1)CCCC2 42403693 GZBNWNLCHJNUAL-MRVPVSSYSA-N 256.327 0.415 0 40 CCAB O=C(Cn1cccc(C(=O)O)c1=O)NC1CCCC1 49843366 LWVPYYZRSLBZSH-UHFFFAOYSA-N 264.281 0.605 0 40 CCAB COc1cc(NC(=S)NCCN2CCOCC2)ncn1 225183631 ISGKYJOPFMJPAB-UHFFFAOYSA-N 297.384 0.104 0 40 CCAB NC(=O)c1ccc(Cl)c(N2C[C@H](C(N)=O)CC2=O)c1 45953311 LIKOQQLJKMQUIR-SSDOTTSWSA-N 281.699 0.277 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)Cc1nc(C)sc1C 195553979 DVGDUIBNRSWTRP-QWRGUYRKSA-N 269.370 0.405 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)[C@H](C)O)ccc12 98044671 OIZVQDJSQAAKEU-SDBXPKJASA-N 276.292 0.748 0 40 CCAB Cc1ccncc1NC(=O)C(=O)NC[C@H](C)N(C)C1CC1 96410755 NNQCYHFYNCHFOA-NSHDSACASA-N 290.367 0.927 0 40 CCAB CN1CC2(CCN(C(=O)c3ccno3)CC2)OCC1=O 96201345 KWLXDMGIKBFIFA-UHFFFAOYSA-N 279.296 0.138 0 40 CCAB CC(C)NC(=O)c1noc2c1CN(S(C)(=O)=O)CC2 96083716 FNRFZPHUSYVACH-UHFFFAOYSA-N 287.341 0.131 0 40 CCAB O=C(c1ccccn1)N1CC(Nc2ncccn2)C1 238938299 VTCZKZKEBDEBRQ-UHFFFAOYSA-N 255.281 0.808 0 40 CCAB CCNC(=O)c1nccnc1C[C@@H]1CCN(C(C)=O)C1 257258774 KVMGTWBSDXOEPR-NSHDSACASA-N 276.340 0.637 0 40 CCAB CCc1nccn1CCC(=O)N1CC[C@@](O)(CN(C)C)C1 257320104 VVKMATUUSXFWLG-OAHLLOKOSA-N 294.399 0.361 0 40 CCAB O=C(CCCn1cccn1)N1C[C@H](O)[C@]2(CCCO2)C1 257258846 KVTMSBVNRCYNNM-JSGCOSHPSA-N 279.340 0.416 0 40 CCAB Cc1cn(C)c([C@H]2CN(S(=O)(=O)C(C)C)CCO2)n1 585181418 BQFWUUCPAFWTSI-LLVKDONJSA-N 287.385 0.840 0 40 CCAB CS(=O)(=O)NC[C@H]1CN(CC2CC2)Cc2ccnn21 585112510 QKLBQPCZFICUJE-LBPRGKRZSA-N 284.385 0.199 0 40 CCAB CCN1C(=O)C(=C2C(=O)NC(=O)NC2=O)c2ccccc21 5456130 MFIKRTUMQNUDLT-UHFFFAOYSA-N 285.259 0.173 0 40 CCAB CCOC(=O)C[C@@H]1C[C@@](CN)(C(=O)OCC)CO1 5158878 LTRDAJATASWHPT-SKDRFNHKSA-N 259.302 0.237 0 40 CCAB Nc1ccccc1C(=O)CC[C@@H]1C(=O)N=C(S)NC1=O 5581586 HVSFFSQDSUWXDH-UHFFFAOYSA-N 291.332 0.790 0 40 CCAB C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(=O)O 22015503 ZFOMKMMPBOQKMC-KXUCPTDWSA-N 255.318 0.164 0 40 CCAB in-vitro CC(=O)NCc1nc(N(C)C)nc(N2CCCC2)n1 575608663 ZIKPQWCHHPRRLA-UHFFFAOYSA-N 264.333 0.174 0 40 CCAB CCOC(=O)C(F)(F)[C@H](O)[C@@H]1COC(C)(C)O1 34067864 OUFRYOWGFSOSEY-NKWVEPMBSA-N 254.229 0.697 0 40 CCAB in-vitro Cc1cccc(NC(=O)CN2CCNC(=O)C2)c1C 3540085 PIACIXKIWGTTHR-UHFFFAOYSA-N 261.325 0.674 0 40 CCAB CN1CC[C@]2(CCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1=O 1565546014 QWKNHNFDGNVIPI-YFCNSXCBSA-N 278.352 0.350 0 40 CCAB CCOC(=O)c1cc(C(=O)NCc2ccccn2)n(C)n1 12410689 DHBVXZDNSMLBHA-UHFFFAOYSA-N 288.307 0.922 0 40 CCAB Cc1csc(=O)n1CC(=O)NCCC(=O)N1CCCC1 40464676 IBKBTIGRHQHCPX-UHFFFAOYSA-N 297.380 0.347 0 40 CCAB O=C(NC1CC1)[C@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1 51444042 ZDJSHWJDAAHNIT-JTQLQIEISA-N 289.335 0.506 0 40 CCAB O=C1CN(C(=O)NCC[C@H]2C[C@H]3CC[C@H]2C3)CCN1 102385670 OCXWERXRSYWKFK-SRVKXCTJSA-N 265.357 0.954 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)Nc1ccc(F)cc1 33023987 OLJFKQIZJPRTJE-SECBINFHSA-N 265.244 0.752 0 40 CCAB CN1C(=O)C(=O)N(CN2CCc3ccccc3C2)C1=O 22225589 PLSGFJXHWOLZKC-UHFFFAOYSA-N 273.292 0.423 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)c1ccc(C(=O)O)cc1 104131838 URGZKYGVPXCWNG-QMMMGPOBSA-N 262.265 0.345 0 40 CCAB O=C(Cc1ccccc1Cl)NCc1n[nH]c(=O)[nH]1 78995229 XKSRYVBIFYGDKM-UHFFFAOYSA-N 266.688 0.610 0 40 CCAB CCCNC(=O)NC(=O)Cn1cnc2ccccc2c1=O 6086886 MOZXMCCVXDSWHK-UHFFFAOYSA-N 288.307 0.632 0 40 CCAB O=C1C[C@H](n2nnnc2-c2ccccc2F)[C@H]2CO[C@@H]1O2 6659621 AEPKVZHEZGHCIT-UFGOTCBOSA-N 290.254 0.735 0 40 CCAB CCOc1cncc(N2CCN(C(C)=O)CC2)n1 84811040 KYDGKEXRDMAKCX-UHFFFAOYSA-N 250.302 0.544 0 40 CCAB Cn1c(=O)c2[nH]c(Cc3cccc(O)c3)nc2n(C)c1=O 8616176 ILENGPXPEMXQKV-UHFFFAOYSA-N 286.291 0.257 0 40 CCAB Cc1n[nH]c(CCN2C(=O)c3ccccc3C2=O)n1 8677783 WLTXHOWNSDGBKX-UHFFFAOYSA-N 256.265 0.952 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCN[C@H](C)CS(C)(=O)=O)C1 108329267 UHZFKLWWDNCKED-FRRDWIJNSA-N 276.446 0.987 0 40 CCAB COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 100634689 XLKNNCVAHJBTJB-JUFZMCDQSA-N 277.320 0.884 0 40 CCAB COC[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccco1 27470079 HAEJBEUSKOZTDU-RKDXNWHRSA-N 254.286 0.549 0 40 CCAB O=C(O)C12[C@H]3C4[C@@H]1[C@H]1[C@@H]2[C@@H]3C1(Br)C41OCCO1 104067995 ZGOHSJGPNWPPHD-JEAQVYNCSA-N 299.120 0.699 0 40 CCAB C1CCC(CNC2=NCCCN2)(N2CCOCC2)CC1 58289335 AUCJHOJKGDPDNX-UHFFFAOYSA-N 280.416 0.960 0 40 CCAB COc1ccc(OC[C@@H](O)CSc2nnnn2C)cc1 48333177 QPHWVKNAFRSMTB-SECBINFHSA-N 296.352 0.751 0 40 CCAB CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)c1ccncn1)C2 108525387 CWMZJOVHEZVXEZ-IAQYHMDHSA-N 288.351 0.855 0 40 CCAB CN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)CCC2 45744687 BSENCQMNAFMVTB-UHFFFAOYSA-N 268.338 0.281 0 40 CCAB CC(=O)c1ccc(OC[C@H](O)CN2CCOCC2)cc1 20347348 SSSRBUFYSWCOQT-CQSZACIVSA-N 279.336 0.961 0 40 CCAB aggregator Cc1cc(NC[C@@H](O)CO)ncc1Br 97102857 ZUKDGURRQKQOFX-SSDOTTSWSA-N 261.119 0.918 0 40 CCAB O=C(CNC(=O)C1CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 39558697 BFXUZJHYPJMQIB-UHFFFAOYSA-N 274.280 0.321 0 40 CCAB O=S(=O)(CCO)c1c(F)c(F)nc(F)c1Cl 13736034 OLDGCUURFCFWQJ-UHFFFAOYSA-N 275.635 0.918 0 40 CCAB NC(=O)[C@H](c1ccccc1)N1CCn2ccnc2C1 65478555 OXUPZHZUAICFCJ-ZDUSSCGKSA-N 256.309 0.925 0 40 CCAB O=C(COc1ccc2ccc(=O)oc2c1)NCCCO 5323042 YCIRHKADEUOXJT-UHFFFAOYSA-N 277.276 0.670 0 40 CCAB biogenic CCOC(=O)C[C@@H](C(=O)OCC)[C@@H](O)C(=O)OCC 14558596 BFSUGKVPVMLOQN-PSASIEDQSA-N 276.285 0.043 0 40 CCAB O=C1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCN1 8038049 DVFCUETURGUCDH-UHFFFAOYSA-N 282.683 0.641 0 40 CCAB O=C(Cn1cnnn1)Nc1cccc2cccnc12 8341599 XZKUMSXIFGLXFL-UHFFFAOYSA-N 254.253 0.860 0 40 CCAB N[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1O 82091228 LADTYVQRVZJAQQ-NXEZZACHSA-N 275.274 0.994 0 40 CCAB COC(=O)c1cc(Br)cc(S(N)(=O)=O)c1 82164497 FZNAQWBSGZYMQM-UHFFFAOYSA-N 294.126 0.883 0 40 CCAB in-vitro Cc1nc(CN(C)CC2CCN(C[C@@H](C)O)CC2)no1 69773455 PISWXFRXUYDHKF-LLVKDONJSA-N 282.388 0.903 0 40 CCAB C[C@H](C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1)n1cccn1 83927535 SNPHYGLWPOVCPQ-RDBSUJKOSA-N 292.383 0.502 0 40 CCAB CN1CCN(Cc2cccc3c2OCO3)C[C@@H]1CCO 19220041 GHAAMKIMGYXQPI-ZDUSSCGKSA-N 278.352 0.914 0 40 CCAB CCOc1cc(CNCC(=O)O)ccc1OCC(=O)O 62717042 OUZCTCUOXIOPTB-UHFFFAOYSA-N 283.280 0.723 0 40 CCAB Cc1cccc(CN2CCO[C@H]3CNCC[C@H]3C2=O)n1 306123296 AJLAUWZJOKEKAK-KGLIPLIRSA-N 275.352 0.727 0 40 CCAB COCCCn1ccc(N[C@H]2CCN(C)C2=O)n1 86155938 HKWMAZRFEZTYPE-JTQLQIEISA-N 252.318 0.562 0 40 CCAB CC(=O)NC[C@H]1CCCN(C(=O)c2ccc(C)[nH]c2=O)C1 75124666 IDUPXSGXQPMRCB-GFCCVEGCSA-N 291.351 0.672 0 40 CCAB COc1cn(C)c(C(=O)Nc2nncs2)cc1=O 61717825 UNTRUJWDVHOSHC-UHFFFAOYSA-N 266.282 0.498 0 40 CCAB COc1coc(C(=O)NCc2ccncc2)cc1=O 38516578 BQKLWKDCLVLRMU-UHFFFAOYSA-N 260.249 0.973 0 40 CCAB CCN1CCN(C(=O)[C@@H]2CSCCS2)CC1 75572184 KWBJVRWERNVSOW-JTQLQIEISA-N 260.428 0.999 0 40 CCAB CCOC(=O)[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217987981 MZQOAVDSPHMVAW-AAEUAGOBSA-N 283.349 0.802 0 40 CCAB NC(=O)CN1CCC[C@@H](c2cccc(-n3ccnc3)n2)C1 72355642 DNXNWNJZIFKOOU-GFCCVEGCSA-N 285.351 0.932 0 40 CCAB CCC(C)(C)NC(=O)CN1CCCC[C@@H]1C(N)=O 44871679 GILDCPIOZBOMCL-SNVBAGLBSA-N 255.362 0.631 0 40 CCAB CCn1nccc1CNC[C@]1(O)CCCN(C)C1 46087388 RATZBNVZFSMVJG-CYBMUJFWSA-N 252.362 0.449 0 40 CCAB COC[C@@H]1COCCC12CCN(C(=O)CN(C)C)CC2 96106333 YZBRXDOEZJSRHR-CYBMUJFWSA-N 284.400 0.840 0 40 CCAB Cc1noc(C)c1CN1CC[C@H]2C(=O)NCCO[C@H]2C1 96107057 AEPJQRHBFUJGPK-YPMHNXCESA-N 279.340 0.628 0 40 CCAB Cn1cc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cn1 96192285 AISAAYTXRQEFNW-ZYHUDNBSSA-N 292.339 0.068 0 40 CCAB CCn1cc([C@H]2[C@@H](C(=O)O)CCC(=O)N2C)cn1 96515704 SZZDWLGQKBRLOV-ONGXEEELSA-N 251.286 0.897 0 40 CCAB CN1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1 96107927 XPHSVYPLRFXFDJ-GXTWGEPZSA-N 296.392 0.638 0 40 CCAB CN1CCN(Cc2cccc(F)c2F)C[C@@H](C(N)=O)C1 257250467 JMPUQTDTLIWNSM-NSHDSACASA-N 283.322 0.814 0 40 CCAB O=C(c1cccnn1)N1CCO[C@H](CCc2ccncn2)C1 257200449 ADJWGAJDBMWODX-CYBMUJFWSA-N 299.334 0.740 0 40 CCAB CC(C)Cn1cc(CNc2cc(C(N)=O)n(C)n2)cn1 256050317 DPLULRQYRBMMKK-UHFFFAOYSA-N 276.344 0.984 0 40 CCAB CC(C)(C)OC(=O)NCCCC[C@@H](N)C1(O)COC1 575624272 VIMHGFQBZLTPGU-SNVBAGLBSA-N 274.361 0.770 0 40 CCAB CN(CCO)C(=O)c1cccc(C2CCNCC2)n1 585177455 YWSHIXPPFBWFQO-UHFFFAOYSA-N 263.341 0.613 0 40 CCAB Cc1cnn(C[C@@H](C)NCCN2CCCC2=O)c1 69528917 RNEXHBMUOXSAFX-GFCCVEGCSA-N 250.346 0.792 0 40 CCAB CN(C1=NS(=O)(=O)c2ccccc21)[C@@H]1CCNC1 71311734 JNQRSFHZZIUMOM-SECBINFHSA-N 265.338 0.429 0 40 CCAB Cc1nnsc1C(=O)N[C@@]1(C(=O)O)CCSC1 43508584 REDDNNOYLBULLF-VIFPVBQESA-N 273.339 0.537 0 40 CCAB O=C(NCCOc1cc(N2CCOCC2)ncn1)C1CC1 38520264 AJWWHSPGUFJTRX-UHFFFAOYSA-N 292.339 0.218 0 40 CCAB O=c1[nH]cnc2c1cnn2-c1ccc2c(c1)OCO2 19723820 QPOGJSYNLFNPLC-UHFFFAOYSA-N 256.221 0.838 0 40 CCAB COc1ccccc1C(=O)N[C@@H]1C[C@H](O)[C@H](CO)C1 107286432 PVJLLNZYCYYVSV-NHCYSSNCSA-N 265.309 0.557 0 40 CCAB CC(C)NC(=O)CSc1nnc(C(C)(C)C)n1N 6095618 NMVIIRUNDZQHOQ-UHFFFAOYSA-N 271.390 0.906 0 40 CCAB O=C(CNS(=O)(=O)c1ccc(F)cc1)NC1CC1 8034892 ZAIAOACVLIIEAF-UHFFFAOYSA-N 272.301 0.383 0 40 CCAB O=C1CS[C@@H](c2cccnc2)N1CCN1CCOCC1 19898649 YFKHOOZCCQGMGC-AWEZNQCLSA-N 293.392 0.988 0 40 CCAB C[C@@H]1CN(C(=O)c2c(C(=O)O)cnn2C)C[C@@H](C)O1 20614695 CXIMMHCIOYBTRC-HTQZYQBOSA-N 267.285 0.368 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](Oc2cccc(C)n2)C1 238841236 HUVVMAFIOIGIDE-GFCCVEGCSA-N 277.324 0.506 0 40 CCAB COC[C@@](C)(CCO)NC(=O)c1ccc(C)n1C 182854336 QKUAXQHPANSXEN-CYBMUJFWSA-N 254.330 0.851 0 40 CCAB O=C(O)c1cnc(O)n(Cc2ccc(F)cc2)c1=O 2086943106 HTVJIMWEZPWZLV-UHFFFAOYSA-N 264.212 0.835 0 40 CCAB COCCN1CCO[C@H]2CN(C(=O)C3CC(F)C3)C[C@H]21 1565547510 JRAAMXMEXUGCJL-TUUUFIMRSA-N 286.347 0.293 0 40 CCAB CC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 4092847 XGENSLWVQPEOBM-YRSIJOKUSA-N 281.308 0.129 0 40 CCAB CC(C)n1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 4454251 CWTJDTUICFNXBJ-UHFFFAOYSA-N 277.328 0.604 0 40 CCAB CC(=O)N1CC[C@H]2C[C@@H](C(=O)NC3CC3)O[C@@H]2C1 2055719489 SFPVOCGTYZMBPH-ZMLRMANQSA-N 252.314 0.291 0 40 CCAB Cc1cc(N2CCN(S(C)(=O)=O)CC2)nc(C2CC2)n1 264596689 AGYWHTGGSVNNKS-UHFFFAOYSA-N 296.396 0.744 0 40 CCAB CC(=O)Nc1ccc(N[C@H]2CC(=O)N(C)C2=O)cc1 101507780 OQKYMKGEYQIEOS-NSHDSACASA-N 261.281 0.814 0 40 CCAB CCCn1[nH]cc/c1=N\C(=O)NC[C@H]1COC(C)(C)O1 101731298 POHMEHNYTKCEDB-ADHQNKHFSA-N 282.344 0.988 0 40 CCAB Cn1ccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)n1 52528445 KUUXJYUCBIYMJS-UHFFFAOYSA-N 293.327 0.469 0 40 CCAB C[C@H]1CN(S(=O)(=O)Cc2ccon2)C[C@@H](C)O1 78050737 RZUKTHAHXXGRIK-DTORHVGOSA-N 260.315 0.614 0 40 CCAB O=S1(=O)C[C@H](c2ccccc2)[C@H](S(=O)(=O)O)C1 23549953 ZDOFXVZCQRHKKZ-NXEZZACHSA-N 276.335 0.455 0 40 CCAB CCN(CCO)C[C@@H]1O[C@@H](OC)[C@H]2OC(C)(C)O[C@H]12 4783601 CHYZIWOSQAFWNE-WHOHXGKFSA-N 275.345 0.192 0 40 CCAB Cc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1 6212149 CSXJEHHZGHFTAD-UHFFFAOYSA-N 270.354 0.849 0 40 CCAB Cc1cccc(NC(=O)C[C@H]2OCCN(CCN)C2=O)c1 8559500 OFLSJXAKKOJMCQ-CYBMUJFWSA-N 291.351 0.510 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1 43700350 XMJNOHXPFVKVIY-NSHDSACASA-N 279.248 0.341 0 40 CCAB COCC(=O)NC[C@@H](c1cccs1)N1CCN(C)CC1 57288225 GWOCFQLHUYSQRX-LBPRGKRZSA-N 297.424 0.799 0 40 CCAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCC1CC1 44696145 LSIPLKSAXYOWBH-NSHDSACASA-N 274.386 0.717 0 40 CCAB CCOC(=O)[C@@H](NS(=O)(=O)CCCOC)C(C)(C)C 75108713 KVODBVZYKMDSMY-SNVBAGLBSA-N 295.401 0.920 0 40 CCAB CNC(=O)c1ccc2c(c1)C1(CCNCC1)C(=O)N2 105224306 SKHSNMFZFFNNEZ-UHFFFAOYSA-N 259.309 0.620 0 40 CCAB COC(=O)[C@H](C)CS(=O)(=O)NCCC(C)C 75103754 CPFXYAHKALBMQL-SECBINFHSA-N 251.348 0.761 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(N)=O)[C@H]2NC(N)=O 103211228 GDRJLMMDAIYYRU-ZNWBZCOPSA-N 254.334 0.516 0 40 CCAB Cc1cnn(CC(=O)N2CCN(Cc3ccncc3)CC2)c1 55013732 YFNNWXFQKMGVBA-UHFFFAOYSA-N 299.378 0.931 0 40 CCAB O=C(O)CC(=O)N1CCN(C(=O)c2ccccc2)CC1 2456494 RJODKUSFYAOAIJ-UHFFFAOYSA-N 276.292 0.446 0 40 CCAB COc1cccc(OC)c1C(=O)OCC(=O)NC(N)=O 2652629 BMHLXZBBQDPSCC-UHFFFAOYSA-N 282.252 0.056 0 40 CCAB Cc1nc(CN(C)C(=O)CC[C@H]2NC(=O)NC2=O)cs1 49413341 BFSRLRXXOUSWKH-SECBINFHSA-N 296.352 0.398 0 40 CCAB CCN1CCN(C(=O)c2cnc3sccn3c2=O)CC1 20767510 OIWKQMICXBXPAZ-UHFFFAOYSA-N 292.364 0.534 0 40 CCAB CNC(=O)CCNS(=O)(=O)c1ccc(C)cc1C 14234348 HOVVPUFFLQCZHG-UHFFFAOYSA-N 270.354 0.718 0 40 CCAB COCCNC(=O)[C@]1(C)Oc2ccccc2NC1=O 6852497 CMINXLZQLRIDGU-ZDUSSCGKSA-N 264.281 0.539 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 71821465 GCRQDLBBPJYVAO-LLVKDONJSA-N 290.319 0.682 0 40 CCAB COc1ccc(OCCCNC(=O)[C@@H]2CCC(=O)N2)cc1 69492747 FUDBCYVLJMXFIO-ZDUSSCGKSA-N 292.335 0.859 0 40 CCAB C[C@H](C1CC1)N(C(=O)CN1CCN(CCO)CC1)C1CC1 71810497 BRPMCFKGCMRQON-CYBMUJFWSA-N 295.427 0.386 0 40 CCAB O=S(=O)(NCCSc1cn[nH]n1)c1ccccc1 97012164 ACEGLZZGVDCZFG-UHFFFAOYSA-N 284.366 0.875 0 40 CCAB CC(C)OC[C@@H](O)CN1CCN(Cc2ccccn2)CC1 71281557 ZOVJGKQPACZUMQ-INIZCTEOSA-N 293.411 0.985 0 40 CCAB O=C(NC[C@H](O)C1CCCCC1)C(=O)Nc1ccon1 70636772 BVSRPCNPAWQYAG-JTQLQIEISA-N 281.312 0.671 0 40 CCAB NCC(=O)N1CCC[C@H]1c1nccnc1-n1ccnc1 72367519 OLDFAQUFDCMSEL-JTQLQIEISA-N 272.312 0.285 0 40 CCAB COC(=O)c1cc(F)ccc1Cn1cnnc1[S@@](C)=O 78995766 FUQRHELAANYVRW-FQEVSTJZSA-N 297.311 0.990 0 40 CCAB COc1cc2nc3n(c(=O)c2cc1OC)CCNCC3 72397758 QPJLLJPAFAMLGD-UHFFFAOYSA-N 275.308 0.559 0 40 CCAB Cn1c(=O)n(C)c2cc(S(=O)(=O)NC3CC3)ccc21 32643017 URQPHWGLDLUFMA-UHFFFAOYSA-N 281.337 0.318 0 40 CCAB CN(C)C(=O)c1cc(S(N)(=O)=O)ccc1Cl 37466950 HZMYARSDGBUYBY-UHFFFAOYSA-N 262.718 0.689 0 40 CCAB Cc1cc2ncc(CN(C)C)c([C@@H]3CNCCO3)n2n1 72354549 HSZHNTMSIGRIEC-LBPRGKRZSA-N 275.356 0.760 0 40 CCAB Cn1ccnc1SCC(=O)N[C@H]1CCCS1(=O)=O 72265547 IFNHGIGOCLMMQS-SECBINFHSA-N 289.382 0.163 0 40 CCAB CCN(CC)C(=S)N[C@]1(C)CCS(=O)(=O)C1 40168460 RZFUQWDQOXZNBG-SNVBAGLBSA-N 264.416 0.780 0 40 CCAB C[C@@H]1OCC[C@H]1C(=O)N(C)C[C@H](O)C(F)(F)F 97375905 TVBXKTLZYZCBKA-RNJXMRFFSA-N 255.236 0.793 0 40 CCAB CC(=O)N1CCO[C@@H]2CCN(c3cnccn3)CC[C@@H]21 96249503 LTYYUTHMUHTPBL-QWHCGFSZSA-N 276.340 0.693 0 40 CCAB O=C(NCCc1nc[nH]n1)c1cccc(-n2cccn2)n1 96449793 LMSHLKCRKUSURA-UHFFFAOYSA-N 283.295 0.358 0 40 CCAB CONC(=O)CS[C@H](C)C(=O)Nc1cc(C)on1 25822117 QBVCKHARTKEVJV-SSDOTTSWSA-N 273.314 0.721 0 40 CCAB CN(C)C(=O)CN[C@@]1(CO)CCOc2ccccc21 252485784 HECUYXACQIVLJT-CQSZACIVSA-N 264.325 0.335 0 40 CCAB C[C@@H]1OCC[C@@H]1NC[C@H]1CC[C@@H](C(=O)N(C)C)O1 252486005 CKOCENJACXPUIT-USZNOCQGSA-N 256.346 0.389 0 40 CCAB Cc1nc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3C)[C@@H]2O)co1 257319529 VSXVGHYELOSQDT-RAIGVLPGSA-N 290.323 0.982 0 40 CCAB Cc1cc(N)cc([C@@H]2CN(C(=O)c3cccnn3)CCO2)n1 257301547 RYXOWCLZLCODIK-AWEZNQCLSA-N 299.334 0.976 0 40 CCAB CN1CCN(CCCc2ccccc2)C[C@@H](C(N)=O)C1 257261693 LILBZIZVNZHHMG-HNNXBMFYSA-N 275.396 0.968 0 40 CCAB O=C(NCC[C@@H](O)c1ccoc1)C(=O)NCC(F)(F)F 90613292 FBASQNSKSHYQEO-MRVPVSSYSA-N 294.229 0.498 0 40 CCAB C[C@H]1CN(CC(=O)Nc2sccc2C(N)=O)[C@H](C)CO1 65553948 CFWWIRCAKPAFTA-BDAKNGLRSA-N 297.380 0.895 0 40 CCAB C[C@@H]1CN(C(=O)COCC2CC2)C[C@H]1N1CCOCC1 76052847 RLWKKYOMVHHAJR-TZMCWYRMSA-N 282.384 0.592 0 40 CCAB NC(=O)C(=O)NCC(O)(c1cccs1)c1cccs1 77190103 LRWMUGYGAYMVMB-UHFFFAOYSA-N 296.373 0.647 0 40 CCAB COCC(=O)N1CCCc2cnc(N3CCOCC3)nc21 669962113 GXGUOARJVIWQNC-UHFFFAOYSA-N 292.339 0.239 0 40 CCAB OC[C@H]1O[C](Oc2ccc(O)cc2)C(O)=C(O)[C@@H]1O 1560405359 NGZVSOHATSISLK-RKDXNWHRSA-N 269.229 0.340 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=S)N1CCNC(=O)C1 12820349 NJECNMWYQKTSKP-VHSXEESVSA-N 255.387 0.871 0 40 CCAB Cn1nccc1C(=O)NCc1nc(C2CCOCC2)no1 575606745 LUTKNKWFNLFJNP-UHFFFAOYSA-N 291.311 0.627 0 40 CCAB O=C(COC(=O)c1n[nH]c2ccccc12)NC1CC1 4824884 SQFVUYRXNRBYNO-UHFFFAOYSA-N 259.265 0.998 0 40 CCAB NC(=O)[C@@H]1CCCCN1CC(=O)NCc1ccc(F)cc1 9256257 DSOCWJAHEGRAIQ-ZDUSSCGKSA-N 293.342 0.782 0 40 CCAB COc1cccc2c1O[C@]1(O)CCN(C)C[C@H]1[C@H]2O 1889077185 BUGIUDUQSNEKKE-VHRBIJSZSA-N 265.309 0.761 0 40 CCAB COc1cnc(N2CCO[C@H](C(=O)N3CCCC3)C2)nc1 1889108408 ABHNUGUZZQUXQE-LBPRGKRZSA-N 292.339 0.313 0 40 CCAB CC1CCC(NC(=O)Cn2ccc(=O)[nH]c2=O)CC1 12945235 LWWKIPJGWSNZPB-UHFFFAOYSA-N 265.313 0.232 0 40 CCAB O=C(c1cnco1)N1CC[C@H]2C[C@@]21C(=O)NC1CCC1 2056225194 GUQFMXQXAXJLBK-XPTSAGLGSA-N 275.308 0.948 0 40 CCAB O=S(=O)(c1ccc(N2CCNCC2)cc1)N1CCCC1 4245555 NPOLHRPYNYKUNK-UHFFFAOYSA-N 295.408 0.881 0 40 CCAB CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13774513 VJRHTNSLYDVIAG-ZKKRXERASA-N 263.293 0.903 0 40 CCAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1nonc1N 19586303 FKNRZPOTDKDWGW-UHFFFAOYSA-N 272.268 0.800 0 40 CCAB Cc1cccc(N2CCN(S(=O)(=O)CC(=O)O)CC2)c1 20245272 NOBGXTAUGOMCRI-UHFFFAOYSA-N 298.364 0.531 0 40 CCAB in-vitro CNS(=O)(=O)[C@@H]1CCCN(c2ncc(Cl)cn2)C1 95406803 LXLSEFOKCMQQTF-SECBINFHSA-N 290.776 0.648 0 40 CCAB C[C@@H]1CN(C(=O)c2cnc3ccccn3c2=O)C[C@@H](C)O1 40488181 RIZRNIIXZJPNLQ-GHMZBOCLSA-N 287.319 0.944 0 40 CCAB CS[C@H](C)C(=O)N1CCN(c2ncccn2)CC1 40523326 ZSAKCCQGXZMERR-SNVBAGLBSA-N 266.370 0.877 0 40 CCAB C[C@@H]1CCCCN1CC(=O)N1CCC(C(N)=O)CC1 520614 SUMOHHJUUBHSKB-LLVKDONJSA-N 267.373 0.585 0 40 CCAB Cc1c(CN(C)C(=O)c2nn(C)cc2C(=O)O)cnn1C 12358022 PVFSWIXDNOPDRL-UHFFFAOYSA-N 291.311 0.432 0 40 CCAB Cc1cnn(C[C@H]2CN([C@@H]3CCOC3=O)CCO2)c1 71186394 JAAPQWGEHYHRRC-VXGBXAGGSA-N 265.313 0.208 0 40 CCAB COC(=N)CN1C(=O)c2ccccc2S1(=O)=O 378423 OMMDNYBSBMIHPZ-UHFFFAOYSA-N 254.267 0.455 0 40 CCAB biogenic O=C(NCCO)c1nc(-c2ccc3cc[nH]c3c2)no1 12321467 RHJHDVPKWKTNGL-UHFFFAOYSA-N 272.264 0.940 0 40 CCAB O[C@@H](CNc1ncc(Cl)cc1F)CN1CCOCC1 79024056 OHZNNJCQQCRJQB-JTQLQIEISA-N 289.738 0.979 0 40 CCAB COC(=O)c1ccncc1C(=O)O[C@H](C)C(=O)N(C)C 79110336 GRXXSSNLNRLMEH-MRVPVSSYSA-N 280.280 0.502 0 40 CCAB C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCOCC1 24045500 ZEIWSMKFHQPFPX-JTQLQIEISA-N 277.324 0.445 0 40 CCAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCOCC1 24014485 AEVRCKNJXQDUDF-VIFPVBQESA-N 290.323 0.515 0 40 CCAB CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 4763182 YUUGKJGNJNCMLU-JIMOISOXSA-N 293.367 0.278 0 40 CCAB CSc1nnc(C)n1NC(=S)NC(=O)C(C)C 6223739 WEOQEGKHWJRTTL-UHFFFAOYSA-N 273.387 0.909 0 40 CCAB O=C(Cn1cnc2ncccc2c1=O)NCc1ccco1 24925208 LWLLPXULUJFURA-UHFFFAOYSA-N 284.275 0.701 0 40 CCAB COc1ccc(C(=O)NCCNc2ncccn2)cn1 47992573 IZCKSJSBOUKNFQ-UHFFFAOYSA-N 273.296 0.722 0 40 CCAB COC(=O)CNC(=O)CCNC(=O)c1ccc(F)cc1 35672883 FHUYIDHAANQAFH-UHFFFAOYSA-N 282.271 0.235 0 40 CCAB COC(=O)C(=O)[C@H](C(C)=O)C(=O)NCc1ccccc1 102962707 IOIJZIILEHAMOE-NSHDSACASA-N 277.276 0.250 0 40 CCAB Cc1cnc(C(=O)OCC(=O)Nc2cc(C)on2)cn1 3379751 QNJFKGYKGSGIPM-UHFFFAOYSA-N 276.252 0.877 0 40 CCAB CC(=O)NCCC(=O)NCc1ccc2c(c1)OCO2 3321090 LFOPZIXRLQJOTG-UHFFFAOYSA-N 264.281 0.558 0 40 CCAB COCCNS(=O)(=O)c1ccc([C@H]2CNC(=O)C2)cc1 2504148 GZGBGOWLGHPQPH-LLVKDONJSA-N 298.364 0.215 0 40 CCAB aggregator CC(C)NC(=O)NC(=O)Cn1nnc2ccccc2c1=O 3579175 ZBWDJGPQWGAVNY-UHFFFAOYSA-N 289.295 0.026 0 40 CCAB COC(=O)N1CCC(NC(=O)NC[C@@H]2CCCO2)CC1 48984506 GAJTVPUIVQZCJY-NSHDSACASA-N 285.344 0.695 0 40 CCAB O=C(NC[C@@H](O)c1cccc(F)c1)c1ccc[nH]c1=O 49290244 KEMHLGOVNSRFDB-GFCCVEGCSA-N 276.267 0.977 0 40 CCAB CC1=C(C(N)=O)[C@H](c2ccc3c(c2)OCO3)NC(=S)N1 4151826 URBGANHWXDDPNV-NSHDSACASA-N 291.332 0.693 0 40 CCAB CC(C)(C)OC(=O)NCCn1cc(C(=O)O)nn1 72417695 MFEDTPDEWOIULO-UHFFFAOYSA-N 256.262 0.501 0 40 CCAB in-vitro CC1CCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1 4309275 FUBKJQRFCLQWER-UHFFFAOYSA-N 267.329 0.575 0 40 CCAB O=C(O)c1ccccc1C(=O)NCCCN1CCOCC1 19798681 PPIYPGWZFZDXJE-UHFFFAOYSA-N 292.335 0.837 0 40 CCAB CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)NC(=O)NC)n1 7654306 YFWPQUZQCGYXOW-ZETCQYMHSA-N 298.368 0.659 0 40 CCAB Cc1nc(CNC[C@H]2CCCN2c2cccnn2)no1 71859883 NAJZWZQZQALLPE-LLVKDONJSA-N 274.328 0.927 0 40 CCAB CC[C@H](OC)C(=O)N1CCN(c2nccc(OC)n2)CC1 71839352 WHTPCMIIOMQFGY-NSHDSACASA-N 294.355 0.559 0 40 CCAB O=C(CN1CCC[C@H]1Cn1cncn1)NCc1ccco1 69597732 RDHHWJYJSBPZLB-LBPRGKRZSA-N 289.339 0.652 0 40 CCAB COCCc1noc(CN2CCN(CCOC)CC2)n1 69876606 QQBKUYAIJROJOH-UHFFFAOYSA-N 284.360 0.023 0 40 CCAB Cn1cnc(S(=O)(=O)N2C[C@H]3CCC[C@@H]3C2)c1 98019158 IZKWQBFDBQVAQA-NXEZZACHSA-N 255.343 0.841 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N[C@H](C)Cn1cncn1 95953213 IQFNIIQZGWNPPF-SSDOTTSWSA-N 285.329 0.250 0 40 CCAB COc1ccnc(N(CCS(C)(=O)=O)C2CC2)n1 89484070 HARSPUZTXLGYJC-UHFFFAOYSA-N 271.342 0.499 0 40 CCAB CN(C)CCn1nnnc1SCC[C@H]1CCOC1=O 75108772 XAFXAKLIVQCSLZ-SECBINFHSA-N 285.373 0.280 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)N[C@H](C)Cn2cccn2)C1 89904344 CCZCBTDCNAWBDN-YPMHNXCESA-N 293.371 0.582 0 40 CCAB O=C(O)C1CCN(c2ccc(-n3cccn3)nn2)CC1 61966103 JSNSXLLEFDWXQI-UHFFFAOYSA-N 273.296 0.963 0 40 CCAB CC(C)[C@H](NC(=O)[C@H]1CCCN1)P(=O)(O)O 31961047 HUHDULZLKAWOOG-VXNVDRBHSA-N 250.235 0.014 0 40 CCAB O=C1C[C@@H](c2ccc3c(c2)OCO3)N2NC=NC2=N1 409375892 QNCRJUNEACPNLS-QMMMGPOBSA-N 258.237 0.591 0 40 CCAB COc1cc2nc3n(c(=O)c2cc1OC)CCN(C)CC3 72398116 VYQQGFUAYDZPML-UHFFFAOYSA-N 289.335 0.902 0 40 CCAB NS(=O)(=O)N1CCC[C@@H]1C[C@H](O)c1ccccc1 75542675 HUQCJUVOFRIGGL-NEPJUHHUSA-N 270.354 0.778 0 40 CCAB O=C(NC1CCC1)[C@@H]1CN(c2ncccn2)CCO1 72379366 RDDIQEOIPFAZBS-NSHDSACASA-N 262.313 0.351 0 40 CCAB C[C@@H]1NC(=S)N(c2ccc(OCC(N)=O)cc2)C1=O 44993201 DOKPLZPTXYNMJN-ZETCQYMHSA-N 279.321 0.160 0 40 CCAB Cc1nc([C@H]2CNCCO2)cc(N2CCOCC2)n1 72386613 SZOGGPSCAFVRAJ-GFCCVEGCSA-N 264.329 0.283 0 40 CCAB COCCN1CCN([C@@H](C(N)=O)c2ccc(F)cc2)CC1 69780501 VTDSSHWZUXXQSF-CQSZACIVSA-N 295.358 0.616 0 40 CCAB CNC(=O)CN1CCCn2cnc(Cn3cccc3)c2C1 96259456 LRVQUIVJBQSWDH-UHFFFAOYSA-N 287.367 0.685 0 40 CCAB O=C(c1[nH]nc2c1CNCC2)N1CCSCC1 96516089 YLWRCYLGXJKPNO-UHFFFAOYSA-N 252.343 0.244 0 40 CCAB O=C(CCn1cncn1)N1CCC[C@@H]1Cn1ccnc1 426627206 DKCOHCXEJSXAOD-GFCCVEGCSA-N 274.328 0.556 0 40 CCAB c1cnc(N2CCCn3c(nnc3Cn3cccn3)C2)nc1 96084780 XWXXLWWMVQVCRK-UHFFFAOYSA-N 296.338 0.723 0 40 CCAB O=C(N[C@@H]1CCc2[nH]c(=O)ccc2C1)[C@H]1CCCO1 96189610 AWBWOEFUERBZBP-ZYHUDNBSSA-N 262.309 0.527 0 40 CCAB CCS(=O)(=O)N(C)CCCNc1nc(C)ns1 96429172 BPFSDEZKYMTEHY-UHFFFAOYSA-N 278.403 0.930 0 40 CCAB CN(C)[C@@H]1CCN(C(=O)c2cccn2C)[C@H](C(=O)O)C1 96068946 IRICEMHQXNCVOQ-PWSUYJOCSA-N 279.340 0.645 0 40 CCAB O=C1C[C@H]2[C@@H](CCN2C(=O)NCc2cccc(F)c2)N1 96245713 GKPCBXLQGHEAKF-NEPJUHHUSA-N 277.299 0.998 0 40 CCAB NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)c1ccccc1F 257283589 OYXJVUJJIAPNEL-ZJUUUORDSA-N 279.315 0.633 0 40 CCAB CNc1cc(C)nc([C@@H]2CN(CC(=O)O)CCO2)c1 257293982 QRYNZMCMDHSWCC-LBPRGKRZSA-N 265.313 0.890 0 40 CCAB CSCC(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 575405331 HITHZRQKFLPDJT-NSHDSACASA-N 294.380 0.408 0 40 CCAB CCN(CC)S(=O)(=O)N[C@H]1CCN2CCCC[C@H]12 44937617 FLYRKAXMEUXKSY-NWDGAFQWSA-N 275.418 0.789 0 40 CCAB Cc1cccnc1C(=O)N1CCO[C@@H](C(=O)O)C1 51793001 JIAZBFWSZQPSBP-SECBINFHSA-N 250.254 0.316 0 40 CCAB NC(=O)[C@@H](N[C@H]1CCc2ncnn2C1)c1ccccc1 75603429 SOEVOJQRAVUPHT-AAEUAGOBSA-N 271.324 0.409 0 40 CCAB C/C=C\C(=O)NCCN1CCN(C(=O)/C=C\C)CC1 17300805 UEPDQEHSYFDDDK-GLIMQPGKSA-N 265.357 0.399 0 40 CCAB CCc1n[nH]c(C(=O)NC[C@@H](C)n2cncn2)c1C 19520985 SOZJCOWQASHHGF-MRVPVSSYSA-N 262.317 0.863 0 40 CCAB Cc1noc(C)c1CN1C[C@@H]2C(=O)N(C)C(=O)[C@H]2C1 1888834129 SPRGNIWTJXJWHJ-QWRGUYRKSA-N 263.297 0.338 0 40 CCAB Cn1nc2c(-c3nc(C4CC4)no3)cccn2c1=O 1889145774 QAAHKBVXCUXKJG-UHFFFAOYSA-N 257.253 0.960 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)cc1N 5118337 XGHSAYXOLWOBNG-ZCFIWIBFSA-N 299.714 0.923 0 40 CCAB O=C1CO[C@]2(CCNC2)CN1c1cccc(F)c1 258187818 ZWLNFWWDTDYVLL-ZDUSSCGKSA-N 250.273 0.921 0 40 CCAB COc1cccc(-n2c(=O)[nH]c3c(C(N)=O)ncnc32)c1 5271218 SJBSPFSYGVNFRZ-UHFFFAOYSA-N 285.263 0.216 0 40 CCAB COC[C@H](C)NC(=O)C(=O)NC1CCCCCC1 38490207 FTWUFDRYEZHJDE-JTQLQIEISA-N 256.346 0.977 0 40 CCAB O=C1[C@H](CN2CCOCC2)CCC[C@H]1CN1CCOCC1 31842044 NKTBQZYCBJWBDL-GJZGRUSLSA-N 296.411 0.636 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(O)c1)NC(=O)N2 36708470 LZWKHCNSCODOPE-VIFPVBQESA-N 288.263 0.004 0 40 CCAB C[C@@H]1C[C@@H](C)CN(CCNC(=O)c2ccc(O)nn2)C1 40107571 LXKFIXYTCNFQDA-GHMZBOCLSA-N 278.356 0.890 0 40 CCAB O=C(NCCO)C(=O)Nc1ccc(C(F)(F)F)nc1 40267694 MHDSPXJNLFPQKC-UHFFFAOYSA-N 277.202 0.147 0 40 CCAB CCOC(=O)C1=NN[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]12 100875428 XIRJJCXWVDGAGY-ZJUUUORDSA-N 293.323 0.195 0 40 CCAB COc1cc(CNC(=O)NCC(=O)NC(C)(C)C)ccn1 32795096 VNIBTUFUSOHEFG-UHFFFAOYSA-N 294.355 0.804 0 40 CCAB CCOC(=O)NCCC(=O)N1CCO[C@@H]2CCC[C@@H]21 53384477 VWHSZYIVAJPOJX-WDEREUQCSA-N 270.329 0.903 0 40 CCAB CC(C)CN1CCO[C@H](CNC(=O)c2ccc[nH]c2=O)C1 22693678 LLBJJAXBYJQCEW-GFCCVEGCSA-N 293.367 0.462 0 40 CCAB COC(=O)c1nnn(C[C@@H](O)c2ccccc2)c1CO 98211137 FEEMHYRXACHLPL-LLVKDONJSA-N 277.280 0.291 0 40 CCAB O=C(COc1ccc(F)cc1)N[C@@H]1CCCCNC1=O 42479041 OMJHRGVQNRMPGR-GFCCVEGCSA-N 280.299 0.989 0 40 CCAB COc1ccc(CC(=O)N2CCOC[C@H]2C(=O)O)cc1F 88375442 WNSFJXPGKGSKCL-NSHDSACASA-N 297.282 0.689 0 40 CCAB O=C(NCCc1ccccc1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 4992251 HAUYFFDGFFLJSE-RQJABVFESA-N 287.315 1.000 0 40 CCAB CC(C)COC(=O)N1N=N[C@@H]2[C@@H]3CC(=O)[C@H](O3)[C@@H]21 102984869 RIYZMZQPYVRIHO-JLIMGVALSA-N 253.258 0.939 0 40 CCAB Cc1nccn1-c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2)cn1 37005303 FHTLSFBHKNXLKP-VXGBXAGGSA-N 287.323 0.237 0 40 CCAB COc1nn(C)cc1C(=O)Nc1nnc(S)s1 26422188 YKXNOYXQNXRAGP-UHFFFAOYSA-N 271.327 0.821 0 40 CCAB O=C(O)c1sccc1S(=O)(=O)N1CCC(O)CC1 37328027 KNGWFBSRXWIMHH-UHFFFAOYSA-N 291.350 0.592 0 40 CCAB in-vitro COC(=O)CN1C(=O)NC2(CCCCCC2)C1=O 3458140 FMLNJEVCVWGCCS-UHFFFAOYSA-N 254.286 0.804 0 40 CCAB C[C@H]1CN(C(=O)C(=O)Nc2cccnc2)C[C@@H](C)O1 48722216 FVZBQQMRUFSZSC-AOOOYVTPSA-N 263.297 0.656 0 40 CCAB CCc1ccc(C(=O)NS(=O)(=O)N2CCCC2)o1 48869378 YONSDOFATZWDNL-UHFFFAOYSA-N 272.326 0.912 0 40 CCAB CC(C)NC(=O)CCCC(=O)O[C@@H]1CCCNC1=O 95463453 WRLNRXLCSZTIMF-SNVBAGLBSA-N 270.329 0.503 0 40 CCAB O=C(Nc1ccc2c(c1)OCO2)N1C[C@H](O)C[C@H]1CO 95445348 DTZBYKNMMOVDHP-VHSXEESVSA-N 280.280 0.375 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H]2CNCC[C@H]2C)cc1 71413118 PBYYQMZFYOTTCN-ZWNOBZJWSA-N 284.381 0.972 0 40 CCAB Nc1nc(SCc2nc3ccsc3c(=O)[nH]2)n[nH]1 4959653 QOIMIPQOHKPNLF-UHFFFAOYSA-N 280.338 0.977 0 40 CCAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1 8707055 AGZXSMPTQAISJW-LBPRGKRZSA-N 285.303 0.991 0 40 CCAB in-vitro CN1CC[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C1=O 97002372 ZREPTYYXYCLMSB-VIFPVBQESA-N 278.356 0.678 0 40 CCAB CC(CO)(CO)NC(=O)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 97098130 SJFWERONVLIZER-NXEZZACHSA-N 285.290 0.928 0 40 CCAB Cc1ccc(C(=O)N[C@H](C)Cn2cccn2)c(=O)[nH]1 75119712 KGXWGYWLZPBPFB-SNVBAGLBSA-N 260.297 0.698 0 40 CCAB Cc1ccc(C(=O)N[C@@H](C)c2nncn2C)c(=O)[nH]1 75122049 IGPBTGDZEGOXHE-QMMMGPOBSA-N 261.285 0.303 0 40 CCAB CC(C)c1nnc(NC(=O)[C@@H]2CNC(=O)N2)s1 89893808 VVQAPEVVTJXKMW-YFKPBYRVSA-N 255.303 0.281 0 40 CCAB CC(C)(C)OC(=O)N[C@@]1(CN)C[C@H]1S(C)(=O)=O 217959252 QDPBUPFHJMKGPK-GMSGAONNSA-N 264.347 0.026 0 40 CCAB O=C1C[C@@H](NC(=O)COc2ccc(F)cc2)CN1 70640634 RAXVXKICKYDIMV-SECBINFHSA-N 252.245 0.209 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C(=O)O 218628699 FWZNBPRMJSJVHU-NHCYSSNCSA-N 287.312 0.508 0 40 CCAB Cn1cc(CN2CC(C(=O)N3CCCCC3)C2)cn1 72352786 BYBAFSDCFJTXGP-UHFFFAOYSA-N 262.357 0.864 0 40 CCAB COCCn1cnnc1[C@@H]1CCCN(C(C)=O)C1 72382237 AEAMARPEUYDKGI-LLVKDONJSA-N 252.318 0.650 0 40 CCAB CCOc1ccc(CC(=O)N[C@H]2CNC(=O)C2)cc1 70640639 OCDMNBLOXYAION-LLVKDONJSA-N 262.309 0.633 0 40 CCAB NC(=O)N1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21 96185952 FYPDAYQXJSWTJL-HGNGGELXSA-N 296.352 0.183 0 40 CCAB Cn1c(N2CC[C@H](N)C2)nc(C(F)(F)F)cc1=O 96516806 GHAUOBNDYQHMBO-LURJTMIESA-N 262.235 0.337 0 40 CCAB O=C(NC[C@@H]1COCCN1)OCc1ccccc1 91296941 HEWQDUYMSVAELN-GFCCVEGCSA-N 250.298 0.901 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@]12CCNC2=O 96070274 JCXKNCKEWNYMAO-BXUZGUMPSA-N 294.376 0.833 0 40 CCAB CC(=O)N1CC[C@H]2OCC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1 96043382 ZUHWQFUWWZCHRV-HZSPNIEDSA-N 296.367 0.814 0 40 CCAB COc1ncnc2c1CCN(Cc1cnn(C)c1)CC2 96058736 NKRQYNUJKIAJCQ-UHFFFAOYSA-N 273.340 0.820 0 40 CCAB CN(CC(=O)N[C@H]1CCNC1)C(=O)OC(C)(C)C 96523442 VYOSIZRRDJSFFL-VIFPVBQESA-N 257.334 0.331 0 40 CCAB Cc1nc(O)cc([C@H]2COCCN2Cc2cnccn2)n1 257262657 LMHDCMMVUKQGHQ-CYBMUJFWSA-N 287.323 0.854 0 40 CCAB COCNC(=O)OCCNS(=O)(=O)c1ccccc1 255187466 DRMZCBFETHONDG-UHFFFAOYSA-N 288.325 0.295 0 40 CCAB CCOC[C@]1(N)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 252514837 FBECYBTWPPWKOZ-MJBXVCDLSA-N 299.392 0.940 0 40 CCAB CNC(=O)[C@H]1CN(Cc2cncs2)CCN(C(C)=O)C1 257319424 VSLOZRUYALHIQR-NSHDSACASA-N 296.396 0.169 0 40 CCAB C[C@@H]1COC2(CCC2)CN1C(=O)[C@@H]1CSCC(=O)N1 825032681 PANXKZGXTSNLNU-ZJUUUORDSA-N 284.381 0.388 0 40 CCAB CCCCCCN1[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H]1CO 585295327 VGDWOIJCSHYPOK-RQJABVFESA-N 259.390 0.990 0 40 CCAB CCOc1cc(NC2CCS(=O)(=O)CC2)ncn1 90793026 UVQHVGMQXODTDM-UHFFFAOYSA-N 271.342 0.864 0 40 CCAB CCOCC(=O)N1CC[C@@H](Oc2cnccn2)C1 225792494 MWOPFVKXTLXTIM-SNVBAGLBSA-N 251.286 0.493 0 40 CCAB O=C1NC(=S)N/C1=C\c1ccc2c(c1)OCCO2 14128954 YTXJHJQADGDTLI-YVMONPNESA-N 262.290 0.803 0 40 CCAB COc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1 35687030 GABFWIZJPFAZHN-UHFFFAOYSA-N 292.335 0.928 0 40 CCAB O=C1CN(c2ccc3nnc(C(F)(F)F)n3n2)CCN1 9724970 XLHGNSYVXWBBLH-UHFFFAOYSA-N 286.217 0.079 0 40 CCAB Cc1ccc(C(=O)NCC(=O)O[C@@H]2CCOC2=O)cc1 11514151 AFYDTTSCANHFHH-LLVKDONJSA-N 277.276 0.584 0 40 CCAB Cc1noc(CN2CCO[C@@H](C(=O)N3CCCCC3)C2)n1 1888910398 ZBTIFNMYNLNZET-GFCCVEGCSA-N 294.355 0.591 0 40 CCAB O=C1CNC(=O)N1C[C@@H](O)COCc1ccccc1F 24085148 FLHZVMAPDRYEEB-SNVBAGLBSA-N 282.271 0.255 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](c2ncon2)C1 238867514 MCQZFRZVQYHNSG-SECBINFHSA-N 298.324 0.853 0 40 CCAB COc1ccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 970263 PQEQQMOERRTKEW-SKDRFNHKSA-N 281.333 0.845 0 40 CCAB COCCNC(=O)NCC1CCN(C(=O)OC)CC1 43982784 YQIBGQSBPGUDPP-UHFFFAOYSA-N 273.333 0.410 0 40 CCAB COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(S)nc2c1 100453172 WTJCSDSWLFOSNS-ZETCQYMHSA-N 294.332 0.853 0 40 CCAB Cc1nn2c3ccccc3nc2n(CCN(C)C)c1=O 51325921 NFFOVOUOORLTAE-UHFFFAOYSA-N 271.324 0.914 0 40 CCAB COCCNc1c(NCc2ccccn2)c(=O)c1=O 101692690 BCCXHYGETJUBLC-UHFFFAOYSA-N 261.281 0.348 0 40 CCAB CCOC(=O)[C@@H]1C(=O)C(=O)N(C)[C@@H]1c1ccccc1 1870206 KJDJDOWKPSGGBD-WDEREUQCSA-N 261.277 0.948 0 40 CCAB O=C(Cn1cccnc1=O)NC[C@@H]1Cc2ccccc2O1 25153061 UAZGESVMLYLLEN-LBPRGKRZSA-N 285.303 0.363 0 40 CCAB CC1(C)CCCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 106897935 YTVKUXUIYJYWFU-GHMZBOCLSA-N 261.387 0.656 0 40 CCAB O=C1C[C@@H](C(=O)N2CCOCC2)CN1Cc1ccco1 34915941 HVCJCFPAUZMTSU-LLVKDONJSA-N 278.308 0.487 0 40 CCAB O=C(CN1CCC[C@H](C(=O)NCC2CC2)C1)NCC1CC1 47978839 BRPPDMMDXUFDMP-AWEZNQCLSA-N 293.411 0.751 0 40 CCAB O=C(O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CCC3)C1 57329646 UZKCMKWDHYBYRZ-QMMMGPOBSA-N 263.297 0.560 0 40 CCAB Cn1c(=O)c2ccccc2n(CC(=O)NC(C)(C)C)c1=O 57525660 LHTMJDOJXHFHSN-UHFFFAOYSA-N 289.335 0.615 0 40 CCAB Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](N)C1)OCO2 84720835 MFQUTRLUTVAUFY-JTQLQIEISA-N 298.364 0.836 0 40 CCAB C[C@@H](CO)NC(=O)NCCc1cn2ccccc2n1 44953931 XTXLSNJGJOKKJU-JTQLQIEISA-N 262.313 0.557 0 40 CCAB C[C@H](NS(=O)(=O)c1ncn(C)c1Cl)[C@@H]1CCCO1 28326125 LEZMEBGEAWKHFN-YUMQZZPRSA-N 293.776 0.919 0 40 CCAB CC(=O)NCCCCCC(=O)N1CCO[C@@H](C)C1 48302304 XSXQGUJLYFASMU-NSHDSACASA-N 256.346 0.930 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1 28700394 RIMGKXKJLUUVFH-SNVBAGLBSA-N 293.323 0.196 0 40 CCAB CS(=O)(=O)N1CCN(Cc2nc(C3CC3)no2)CC1 29455636 UWURNURZBCBGPX-UHFFFAOYSA-N 286.357 0.024 0 40 CCAB CCc1nnc(SCC(=O)NC(=O)NCC(C)C)[nH]1 11714074 UJAIVFDHGJTVSM-UHFFFAOYSA-N 285.373 0.941 0 40 CCAB Cc1c(CN(C)C(=O)Cn2cc(C(=O)O)cn2)cnn1C 20326294 RZLLNNUKFAXXOW-UHFFFAOYSA-N 291.311 0.282 0 40 CCAB Cc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H](C)O 13250432 HBMXDLUHLFOVPB-MRVPVSSYSA-N 273.310 0.352 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](Nc2ccc3c(c2)OCCO3)C1 4159062 UKLUNLFRJFPYCX-NXEZZACHSA-N 285.321 0.028 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCCC2=CCCCC2)C1 13692728 DDEUBSYFGWSEHO-RYUDHWBXSA-N 259.371 0.624 0 40 CCAB CC(C)n1cc(S(=O)(=O)NCCn2cccn2)cn1 72239145 KDKXYVYPVHTPRY-UHFFFAOYSA-N 283.357 0.639 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)NC[C@@H](O)C(=O)O 90261651 JGIUZBDUKJXNPS-PSASIEDQSA-N 253.254 0.016 0 40 CCAB CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)N(C)C1 67616296 VIWIGHMFKINHGK-RYUDHWBXSA-N 295.383 0.324 0 40 CCAB CCNS(=O)(=O)N1C[C@H]2CCCN2C[C@H]1CC 72298301 KZWYLFJLUAIBFG-GHMZBOCLSA-N 261.391 0.399 0 40 CCAB Cc1cc(N2CCC[C@H]2Cn2cncn2)n2ncnc2n1 69596010 ZAIUVZPYXOKXNU-NSHDSACASA-N 284.327 0.693 0 40 CCAB O=C1CC[C@@H](NC(=O)c2ccccc2Cl)C(=O)N1 82261089 JOJIRQFUDGAVQR-SECBINFHSA-N 266.684 0.875 0 40 CCAB COCCN1CCN(C[C@@H](O)CN2CCC(C)CC2)CC1 69627586 CMOJEGPJZQGRNT-INIZCTEOSA-N 299.459 0.343 0 40 CCAB CC(=O)c1cccc(NC(=O)CN2CCNC(=O)C2)c1 8733993 QSJJXIIHDRHEKD-UHFFFAOYSA-N 275.308 0.260 0 40 CCAB Cn1ncnc1NC(=O)N[C@@H]1CCO[C@H](C2CC2)C1 97142557 LXWFMOJLHQFEDR-ZJUUUORDSA-N 265.317 0.894 0 40 CCAB COCCS(=O)(=O)NCc1ccc(C(C)=O)c(C)n1 95462110 COHFAEOJJGNEDT-UHFFFAOYSA-N 286.353 0.658 0 40 CCAB CC(C)(C)c1csc(NC(=O)C[C@H]2NC(=O)NC2=O)n1 97922820 QJIYSKDLIPVZJS-ZCFIWIBFSA-N 296.352 0.977 0 40 CCAB CN1C(=O)N[C@@](C)([C@H]2CCCN(Cc3ccno3)C2)C1=O 76058794 UZAOOOVWRBAMDG-HZMBPMFUSA-N 292.339 0.827 0 40 CCAB COc1ccc(C[C@H]2SC[C@@H](C(=O)O)NC2=O)cc1 62712208 BBPHHHKNGHSEMG-WDEREUQCSA-N 281.333 0.923 0 40 CCAB COC(=O)[C@H](C)NC(=O)Cn1ncc2ccccc2c1=O 30810600 PWEGHOKRRZUDFU-VIFPVBQESA-N 289.291 0.074 0 40 CCAB O=C(O)[C@H]1CCCCN1S(=O)(=O)c1cnc[nH]1 70415418 YUFHCGMVERSCQU-SSDOTTSWSA-N 259.287 0.038 0 40 CCAB CC(C)S(=O)(=O)NC1=NCN(Cc2ccccc2)CN1 40387390 GLMDJBRRKSNAJY-UHFFFAOYSA-N 296.396 0.691 0 40 CCAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)OC)c1 225724319 FUZSLSUNTGVMCT-UHFFFAOYSA-N 287.337 0.706 0 40 CCAB O=C(c1cnccn1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96182321 GLBVGSACQLFSHQ-TXEJJXNPSA-N 296.334 0.475 0 40 CCAB CN(C)C(=O)CN1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1 96245213 NFCQTAYCRCTUFZ-JQWIXIFHSA-N 293.392 0.731 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)C3=CCCC3)CC[C@@H]12 96206007 SZAMNAAXBGFRMO-NEPJUHHUSA-N 264.325 0.460 0 40 CCAB Cc1ccnc2nc(-c3nc([C@H]4CCOC4)no3)nn12 96462720 QHQKKRPKBHFZJS-QMMMGPOBSA-N 272.268 0.987 0 40 CCAB CNC(=O)CN1CCc2c(c(COCC3CC3)nn2C)C1 96259810 SRLMYUJCBCCMAE-UHFFFAOYSA-N 292.383 0.451 0 40 CCAB Cc1cccc2c1CCN2S(=O)(=O)N1CCOCC1 96402479 RISQQJUGVBKJGS-UHFFFAOYSA-N 282.365 0.935 0 40 CCAB CO[C@@H]1CN(C(=O)c2ccnnc2)Cc2cccn2C1 247822199 DKHOSVCSQVVJJO-ZDUSSCGKSA-N 272.308 0.949 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1CO 242498432 HDPKGKXOHBVRTA-ZWKOPEQDSA-N 284.333 0.924 0 40 CCAB CC(C)[C@@H](NC(=O)CN(C)CC(N)=O)c1cccs1 51826894 PYJZQCXLLFKXJI-CYBMUJFWSA-N 283.397 0.979 0 40 CCAB CC(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N(C)C 257250590 JNEKEYXYHBGOTL-KBXIAJHMSA-N 278.352 0.634 0 40 CCAB CC(=O)N1CCNC[C@H]1C(=O)NCCc1ccccc1 257232080 GJINAZUUKZQIHK-AWEZNQCLSA-N 275.352 0.166 0 40 CCAB COC(=O)c1cn(CCNC(=O)c2occc2C)nn1 252489397 JQBIYJYBEWZTFE-UHFFFAOYSA-N 278.268 0.396 0 40 CCAB Cc1n[nH]c(C)c1CCC(=O)N1CCO[C@H](C(=O)O)C1 257198353 ZWJAAEKBBYLKJL-NSHDSACASA-N 281.312 0.271 0 40 CCAB CC(C)CS(=O)(=O)C1CN(S(=O)(=O)C2CC2)C1 96380219 HLGXBEGRZZSMTM-UHFFFAOYSA-N 281.399 0.234 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)Cc2cncc(C)c2)[C@@H]1O 585292095 WXYGCVATDJZQKB-MCIONIFRSA-N 266.341 0.597 0 40 CCAB Cn1cc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cn1 37463102 POVAPWWHIVOPAG-UHFFFAOYSA-N 287.341 0.486 0 40 CCAB COC(=O)[C@@]12COC[C@@H](Cc3ccccc3)N1C(=O)OC2 1772820918 RTOIKYXSABHGTN-DOMZBBRYSA-N 291.303 0.992 0 40 CCAB CCOC(=O)[C@@H]1NC(=O)[C@H](C(=O)OCC)[C@H]1C(C)C 5124389 ZBEUZDNADGQUJO-OPRDCNLKSA-N 271.313 0.499 0 40 CCAB Cn1ccc(C(=O)N2CCC(C)(C(N)=O)CC2)n1 1848351873 XMTMYASVGVBXMR-UHFFFAOYSA-N 250.302 0.148 0 40 CCAB CCc1ncnc(N2CCO[C@@H](C(=O)NC3CC3)C2)c1F 1889070772 BFEUCGLMNVQIGA-LLVKDONJSA-N 294.330 0.662 0 40 CCAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(N)=O 24754238 PBFDDCKFYHYUAW-RXMQYKEDSA-N 280.708 0.631 0 40 CCAB O=C(C[C@@H]1OC[C@H]2CNCC[C@@H]12)NCc1ccon1 2056226720 YMBVNPRKWURDIW-JLLWLGSASA-N 265.313 0.305 0 40 CCAB CC(C)N(C)CC(=O)N1CCC[C@]2(CCN(C)C2=O)C1 1614929531 OYKCXDGZZDSBOI-HNNXBMFYSA-N 281.400 0.798 0 40 CCAB CC(=O)N1CCOC[C@@]2(CCN(C3CCOCC3)C2)C1 2055781537 MQCOAJLFTYFOLC-HNNXBMFYSA-N 282.384 0.736 0 40 CCAB Cn1cc(CN[C@@H]2CCc3onc(CO)c3C2)cn1 2055731560 DSQLCYHQXXJBKJ-SNVBAGLBSA-N 262.313 0.548 0 40 CCAB O=C(NCCN1C(=O)COC1=O)OC[C@H]1CCCCO1 575616329 KZUXFLNIFZKNHB-SECBINFHSA-N 286.284 0.261 0 40 CCAB COc1cnc(N2CCC(NC(=O)C3CC3)CC2)nc1 2298041259 XPRHTDJZEHPLDI-UHFFFAOYSA-N 276.340 0.980 0 40 CCAB Cc1ccccc1[C@H]1C=C(C(=O)O)Nc2nnnn21 100608244 GKYKYKBYTKOMJW-SNVBAGLBSA-N 257.253 0.965 0 40 CCAB C[C@@H](NC(=O)CNC(=O)C(C)(C)C)[C@@H]1CCCO1 40509045 BANRFFLDXDAIGM-ZJUUUORDSA-N 256.346 0.832 0 40 CCAB O=C(O)c1ccc(=O)n(CC(=O)N2CCCC2)c1 20558176 ZRICZTIJOYRBSZ-UHFFFAOYSA-N 250.254 0.169 0 40 CCAB CCOC(=O)CS[C@@H](C(=O)NC(N)=O)C(C)C 21230150 CJYMALRZHVHHOQ-MRVPVSSYSA-N 262.331 0.502 0 40 CCAB COCCS(=O)(=O)N1CCO[C@H]2CCCC[C@@H]21 41109946 YJFLISUQAYZACJ-QWRGUYRKSA-N 263.359 0.606 0 40 CCAB Cc1noc(C)c1CS(=O)(=O)CC(=O)NCC1CC1 32929726 GWXUNAUIPUCRNE-UHFFFAOYSA-N 286.353 0.732 0 40 CCAB CCONC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 32902779 YUIGMCQQUJUNBZ-QMMMGPOBSA-N 297.336 0.181 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)NC1CCCC1 425484 VOORPHANPBTOAR-UHFFFAOYSA-N 272.308 0.850 0 40 CCAB CCS(=O)(=O)NCCN1CCc2ccccc2[C@H]1CO 79075039 MGMWLVYNTWHOPK-CQSZACIVSA-N 298.408 0.517 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3F)[C@H]2C1 6719300 HJEYAXKTAGZZNO-SCZZXKLOSA-N 286.353 0.686 0 40 CCAB CCOc1ccc(OCCC(=O)OCC(N)=O)cc1 7736340 ADUJNYJGRIUUJC-UHFFFAOYSA-N 267.281 0.883 0 40 CCAB Cn1cccc1C(=O)N[C@@]1(C(=O)O)CCSC1 43508515 FUYDKIANTIKTBF-NSHDSACASA-N 254.311 0.715 0 40 CCAB CC(C)N(Cc1cnn(C)c1)C(=O)[C@@H]1CC(=O)N(C)C1 56026302 FOMGUBVVLLYPHW-GFCCVEGCSA-N 278.356 0.635 0 40 CCAB CS(=O)(=O)c1ccc(NC(=O)NC[C@@H]2CCCO2)cn1 48289770 OHHRFTVYMZHIJP-JTQLQIEISA-N 299.352 0.786 0 40 CCAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1ccoc1 44911347 REKIFYFXEVMITM-OCCSQVGLSA-N 294.351 0.747 0 40 CCAB O=C1CN(NC(=O)COc2ccc3ccccc3c2)C(=O)N1 12923521 BJOLTLCGFFUMSK-UHFFFAOYSA-N 299.286 0.802 0 40 CCAB CC1(C)[C@@H](C(=O)NCCCN2CCOCC2)[C@H]1C(=O)O 72404637 SJEAULMJXGAFAC-MNOVXSKESA-N 284.356 0.182 0 40 CCAB C[C@@H](C(N)=O)N1CCN(Cc2cncs2)CC1 93439747 LRJCGSNZOVESKF-VIFPVBQESA-N 254.359 0.135 0 40 CCAB [O-][n+]1onc2c1CC[C@@H]1N(O)[C@@H]3CCCC[C@H]3[C@]21O 4729773 UCVCSJWSCKNRFP-CUKVJPMHSA-N 267.285 0.074 0 40 CCAB Nc1nc(N)nc(COC(=O)C2(c3ccccc3)CC2)n1 7113804 UCEKUWNYSYYRSY-UHFFFAOYSA-N 285.307 0.811 0 40 CCAB CC(=O)NC(=O)CSc1nc2nc(C)cc(C)n2n1 9595798 HHQVZIJLMMWGAU-UHFFFAOYSA-N 279.325 0.496 0 40 CCAB CCOC(=O)CN(C)C(=O)CN(C)[C@@H](C)C1CC1 71896991 YTXOKUFJNWYOMK-JTQLQIEISA-N 256.346 0.738 0 40 CCAB O=C1CC[C@@H](CNS(=O)(=O)c2ccccc2Cl)N1 71914603 MKXNKTMRMBTXKE-QMMMGPOBSA-N 288.756 0.897 0 40 CCAB COC(=O)CCN1CCN(c2ncccc2N)CC1 69318194 QBCZVHHHOOKKQG-UHFFFAOYSA-N 264.329 0.349 0 40 CCAB O=C1CC[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N1 82262104 BSGHJBBTSRDBNI-SNVBAGLBSA-N 280.711 0.804 0 40 CCAB Nc1c(C(=O)NCc2nnn[nH]2)cccc1C(F)(F)F 94598809 RKLOSVAVFIYMDD-UHFFFAOYSA-N 286.217 0.731 0 40 CCAB Cn1cnnc1CN1C(=O)C[C@]2(CCc3ccccc32)C1=O 97080286 KQESOMRAHKOSGH-INIZCTEOSA-N 296.330 0.958 0 40 CCAB CCN1C[C@@H](C(=O)N[C@H]2CCc3nccn3C2)CC1=O 97197489 AIDGLDSVWBRWAC-QWRGUYRKSA-N 276.340 0.183 0 40 CCAB C[C@H](NC(=O)C(C)(C)C)C(=O)Nc1cnn(C)c1 25308840 OUDQWJJFKOTJQR-QMMMGPOBSA-N 252.318 0.909 0 40 CCAB CCc1cc(C(=O)N[C@](C)(C(=O)O)C2CC2)n[nH]1 95989626 JTNSEIAHRKOLHA-LBPRGKRZSA-N 251.286 0.955 0 40 CCAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CNC(=O)N2)c1 89904586 JAOZWRPCSWWUKE-KWQFWETISA-N 293.323 0.562 0 40 CCAB C[C@H](OCc1ccccc1)C(=O)N1CCO[C@H](C(=O)O)C1 43701298 LOIBFQMJPNYNBN-AAEUAGOBSA-N 293.319 0.904 0 40 CCAB CC[C@@H](CSC)NC(=O)N1CCS(=O)(=O)CC1 181496244 YTCAKQVPFJCJCR-VIFPVBQESA-N 280.415 0.568 0 40 CCAB CNC(=O)CCc1cc(C)nc(C2CCNCC2)n1 72343979 VAQGMHUFTJYPKK-UHFFFAOYSA-N 262.357 0.931 0 40 CCAB COC(=O)[C@H]1CCc2nc(S(C)(=O)=O)ncc2C1 217774221 PAURVEXJAJVACL-ZETCQYMHSA-N 270.310 0.158 0 40 CCAB COc1ccccc1NC(=O)C(=O)NCc1nnc(C)o1 38717754 TVBZRADXNYPYKJ-UHFFFAOYSA-N 290.279 0.642 0 40 CCAB O=C(O)c1nn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O 34263720 CTOPGTPIDYBBFC-UHFFFAOYSA-N 267.628 0.272 0 40 CCAB COCCc1nsc(N2CCN(C(C)=O)CC2)n1 674243904 MWUSGXORGZSJQV-UHFFFAOYSA-N 270.358 0.396 0 40 CCAB CCNC(=O)C1CN(c2cc(OCC)ncn2)C1 126366091 IXGZBMYDFQQYGK-UHFFFAOYSA-N 250.302 0.448 0 40 CCAB CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1 123791995 XEHHPJMUGYTNOY-SECBINFHSA-N 286.353 0.416 0 40 CCAB O=C(CN1CCS(=O)(=O)CC1)NCCc1ccccc1 45857785 MDPLHDUUBCXUMX-UHFFFAOYSA-N 296.392 0.076 0 40 CCAB COc1ccc(CCNC(=O)N2C[C@H]3C[C@@H]2C(=O)O3)cc1 75162547 AIPSIUYVRHZSLF-CHWSQXEVSA-N 290.319 0.947 0 40 CCAB O=C1NCC[C@H]1N1CCN(C(=O)NC2CCCCC2)CC1 192635473 LLIGLOYSEDXODB-CYBMUJFWSA-N 294.399 0.535 0 40 CCAB O=c1onc(-c2cnccn2)n1CCOCC(F)F 225440924 FXNGTNLZANVMMN-UHFFFAOYSA-N 272.211 0.575 0 40 CCAB Nc1cc(=O)[nH]c(COc2ccc(C(=O)O)cc2)n1 226105874 RAPXVAVYCQIJJP-UHFFFAOYSA-N 261.237 0.629 0 40 CCAB COCCN1c2ccc(F)cc2C(=O)CS1(=O)=O 96517028 JLVSYSPUZOUYEI-UHFFFAOYSA-N 273.285 0.805 0 40 CCAB COC[C@H](O)CNc1nnnn1-c1ccc(C)cc1 96410280 ZJXGSQOXPXJTGU-LLVKDONJSA-N 263.301 0.390 0 40 CCAB N[C@@H](Cc1ccccc1)c1n[nH]c(Cn2cncn2)n1 95534862 NNHFYSQNJRZFBF-NSHDSACASA-N 269.312 0.687 0 40 CCAB N=C(O)c1cc(C(=N)O)c(C(=O)O)cc1C(=O)O 95938319 VBGLAHNCYJVFHL-UHFFFAOYSA-N 252.182 0.850 0 40 CCAB O=C(NC1(CO)CCOCC1)c1cnc2ccccc2n1 230909098 PANKFUGOYDKVJR-UHFFFAOYSA-N 287.319 0.901 0 40 CCAB CC(C)NC(=O)[C@@H]1CCCN(c2ccc3nnnn3n2)C1 95472169 OAJUSOPQAFIPLT-SNVBAGLBSA-N 289.343 0.260 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(CN)CO 242463501 DDDIZISGMUMPRN-UTUOFQBUSA-N 289.784 0.788 0 40 CCAB CCOC(=O)[C@]1(N)[C@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242687246 UBFDHNFSAITZBH-BZPMIXESSA-N 297.376 0.766 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)c2ocnc2C)CC[C@@H]1O 257223620 DYDYJXPVASUYIZ-QWRGUYRKSA-N 281.312 0.085 0 40 CCAB CN(C)S(=O)(=O)N1CC[C@H](c2ccnc3nccn23)C1 257311677 UKOYPSOZKZWJJD-JTQLQIEISA-N 295.368 0.325 0 40 CCAB Cc1ccnc([C@H]2CN(C(=O)c3ncccn3)CCO2)n1 257307043 SWZMTXOJEJXKTA-LLVKDONJSA-N 285.307 0.789 0 40 CCAB Cc1ccccc1CC(=O)NCc1nnc2c(O)nccn12 253408680 YLVHQFIEXNCWDK-UHFFFAOYSA-N 297.318 0.997 0 40 CCAB O=C(O)CN(Cc1ccc(F)cc1)C(=O)[C@H]1COCCO1 262966923 OHUIJKXLEZICJN-GFCCVEGCSA-N 297.282 0.654 0 40 CCAB NC[C@H]1CC[C@@H](C(=O)NCCC(=O)Nc2ccccc2)O1 261784923 NFSPDVYUQGYBTA-OLZOCXBDSA-N 291.351 0.638 0 40 CCAB CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1cscn1 585295401 YEMXYIUKYNCHAJ-KXNHARMFSA-N 272.370 0.066 0 40 CCAB CCc1ccc(C=c2sc3n(c2=O)CCN=3)cc1 585680325 NQBYUNKYAMUKDD-UHFFFAOYSA-N 258.346 0.934 0 40 CCAB CCN(CC)C(=O)CN1CC[C@@H](OC)[C@H](CC(=O)NC)C1 585278622 USEITRAANGCDQK-CHWSQXEVSA-N 299.415 0.328 0 40 CCAB O=C(C[C@H]1NC(=O)NC1=O)Nc1nc2ccccc2[nH]1 48421753 HNZCPHJTTUISEE-MRVPVSSYSA-N 273.252 0.100 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 50242440 JUPZVMYCFSRXCB-SECBINFHSA-N 262.281 0.687 0 40 CCAB CN1CCO[C@@H](C(=O)Nc2cccc(CCCO)c2)C1 96006548 NGXGDEGVEYDTEO-CQSZACIVSA-N 278.352 0.881 0 40 CCAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 3221616 PQRYZRJKXCNTKT-RCOVLWMOSA-N 293.728 0.452 0 40 CCAB in-vitro Cc1ccccc1OCC(=O)NC[C@@]1(O)CCOC1 229683589 ZNJHLNLPJNRRLU-AWEZNQCLSA-N 265.309 0.641 0 40 CCAB CC(C)(Br)C(=O)NCCCC[C@@H](N)C(=O)O 1570009214 FWNSRIKHNXJAPQ-SSDOTTSWSA-N 295.177 0.858 0 40 CCAB Cc1ccn(CCCNC(=O)c2nn(C)cc2C(=O)O)n1 12397538 JVWBVJLXBDGMDI-UHFFFAOYSA-N 291.311 0.443 0 40 CCAB O=C(CSc1nc2[nH][nH]cc-2c(=O)n1)N1CCCCC1 13116792 HWPMCTKZAUKPRI-UHFFFAOYSA-N 293.352 0.702 0 40 CCAB CN1CCN(Cc2ccc(C(=N)N)cc2F)CC1 19481020 PQCYBTVNNOIGJE-UHFFFAOYSA-N 250.321 0.857 0 40 CCAB CCOC(=O)CCC(=O)N1CC[C@@H](Oc2ccncn2)C1 575611054 RYKXOLYOKARPAN-LLVKDONJSA-N 293.323 0.800 0 40 CCAB O=C(NC1CCOCC1)N1CC(n2cc(C3CC3)nn2)C1 585149204 WVQHGNPPJMJOSC-UHFFFAOYSA-N 291.355 0.901 0 40 CCAB CCc1cc(C(=O)N2C[C@@H]3CN(C)C[C@@H]3C2)ncn1 1888834977 AKXWGXCALGSLHQ-PHIMTYICSA-N 260.341 0.673 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1F 10278907 ATAMYRMYROZNGG-UHFFFAOYSA-N 278.280 0.331 0 40 CCAB NC(=O)c1ccc(NC(=O)c2cc(O)ncn2)cc1 252538338 MYBOQMWVFLJVPG-UHFFFAOYSA-N 258.237 0.533 0 40 CCAB CN1C(=O)CO[C@H]2CCN(Cc3ncccc3F)C[C@@H]21 257297123 RFYRCLQFWKYUAS-STQMWFEESA-N 279.315 0.652 0 40 CCAB CN1CC[C@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@H]2C1=O 1565543068 PHFDKZPKGYTNPT-GXFFZTMASA-N 291.326 0.700 0 40 CCAB Cc1nnc(SCC(=O)N2CCC(C)CC2)n(N)c1=O 4337891 XGZBFQYRPUUBAS-UHFFFAOYSA-N 297.384 0.011 0 40 CCAB Cc1cc(NC(=O)CSc2nnnn2C)sn1 44226480 HWHBKSQGZMENEK-UHFFFAOYSA-N 270.343 0.706 0 40 CCAB COC(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)OC 100306352 VVRYFXRFCKXZRW-MPKXCIJOSA-N 251.282 0.412 0 40 CCAB Nn1c(=S)[nH]nc(Cc2ccc(O)cc2)c1=O 101489398 PCWVEYULDCMBMK-UHFFFAOYSA-N 250.283 0.311 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccoc2)C1 40515736 NYYCJLXOSWSISL-JTQLQIEISA-N 286.353 0.681 0 40 CCAB Nc1nonc1-c1noc(Cn2nnc3ccccc32)n1 32839 LDBZMPMQDBPDJQ-UHFFFAOYSA-N 284.239 0.495 0 40 CCAB C[C@H]1CN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)CCO1 40493610 VNKVQGZURWMDKG-WDEREUQCSA-N 290.385 0.048 0 40 CCAB CC[C@@H](C)NS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 32895305 LJYZKKVACLBWJO-BBBLOLIVSA-N 250.364 0.729 0 40 CCAB C[C@@H](c1cccs1)N(C)C(=O)Cn1cnnn1 53313630 XUWBOHVAQPYLQC-QMMMGPOBSA-N 251.315 0.954 0 40 CCAB CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N(C)C 47222605 GDETWGWTWZOEIH-JTQLQIEISA-N 264.329 0.709 0 40 CCAB NCCCC[C@@H](NC(=O)c1ccccc1)C(=O)O 1568164 IYHOIXNPULYXFO-LLVKDONJSA-N 250.298 0.999 0 40 CCAB C[S@@](=O)c1ccc(C(=O)N[C@@H]2CCCCNC2=O)cc1 42480874 NRIGUOCAKZLZNC-ODXCJYRJSA-N 294.376 0.823 0 40 CCAB C[C@H](CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O 54309405 XHENWDTXRNFUFA-MRVPVSSYSA-N 285.321 0.541 0 40 CCAB CCc1nnc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)s1 4749916 OLDLUDIWCDWFER-ZETCQYMHSA-N 289.382 0.864 0 40 CCAB CC(C)CNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)N(C)C 24925862 BJWUZGKWTDMACC-LLVKDONJSA-N 298.387 0.021 0 40 CCAB C[C@@H](NC(=O)NCCN1CCCC1)c1nncn1C 43792274 VJIDZPYZQQNFCH-SNVBAGLBSA-N 266.349 0.271 0 40 CCAB CN1CCO[C@@H](CNS(=O)(=O)/C=C/c2ccccc2)C1 58167217 NZRUMRMULLPFBR-RNVIBTMRSA-N 296.392 0.907 0 40 CCAB CCc1ccsc1C(=O)NCCS(N)(=O)=O 58247412 OQXKNDKRVLJXQF-UHFFFAOYSA-N 262.356 0.329 0 40 CCAB Cc1cc(CN(C)C(=O)[C@H]2CC(=O)N(C)C2)no1 44916613 ZVJONWHNIFNFNM-VIFPVBQESA-N 251.286 0.420 0 40 CCAB Cc1nccc(C(=O)NCCNc2ncccn2)n1 48324405 OXISFYLOMJVHHG-UHFFFAOYSA-N 258.285 0.417 0 40 CCAB Cc1nc(COC(=O)C2=NN(C)C(=O)CC2)oc1C 58308016 FAPFNEGCTVUVCL-UHFFFAOYSA-N 265.269 0.943 0 40 CCAB CC1(C)[C@@H]2CC[C@](C(=O)N3CCNCC3)(C2)[C@@H]1O 103697604 YVNWYOLVTQVMRX-GYSYKLTISA-N 252.358 0.605 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)N1CCCCC1 102238195 WDBSFMAGIDPLAF-NAKRPEOUSA-N 251.282 0.653 0 40 CCAB CC(C)CN1CCNC(=O)[C@@H]1CC(=O)N1CCSCC1 11720625 HWIVZFKOODQTBN-LBPRGKRZSA-N 299.440 0.408 0 40 CCAB CCn1cnnc1CNS(=O)(=O)Cc1ccccc1 48667404 WMEZNUCIIYWPBP-UHFFFAOYSA-N 280.353 0.918 0 40 CCAB CC(=O)N[C@H](C)C(=O)N1CCC[C@H](c2cc(C)[nH]n2)C1 89598927 OGRUCFGRFNULKC-PWSUYJOCSA-N 278.356 0.949 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccccc2Cn2cccn2)N1 65595061 YHGQSJSLISRRSF-CQSZACIVSA-N 298.346 0.826 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1cccc(O)c1 5755042 IGUDPHUUCYCLJU-UHFFFAOYSA-N 264.237 0.101 0 40 CCAB O=C1CN(CC(=O)N2CCC[C@H]2c2cccs2)CCN1 16389053 GTRVOGOVJSUACJ-NSHDSACASA-N 293.392 0.843 0 40 CCAB CCc1n[nH]c(=O)c(CNC(=O)c2cc(C)n[nH]2)c1CC 95417494 APHNALHZCHIKCI-UHFFFAOYSA-N 289.339 0.856 0 40 CCAB Cc1ccc(C(=O)NCC[C@H]2CCCO2)c(=O)[nH]1 75119216 QMOCFYDCIMWBJD-SNVBAGLBSA-N 250.298 0.982 0 40 CCAB O=C(NCC(=O)N1CCOCC1)C1CCC(F)(F)CC1 97035204 USHMFSVSVOUWNK-UHFFFAOYSA-N 290.310 0.787 0 40 CCAB C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccn1C 72300560 PCBRPCYPVJXVPI-YPMHNXCESA-N 285.413 0.785 0 40 CCAB Cn1c(=O)c(CN2CCOCC2)nc2cc(F)ccc21 97201025 CWLHKXKJYPFULS-UHFFFAOYSA-N 277.299 0.905 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)N[C@H](C)c1nncn1C 89904423 WJJLDQAASMNAFE-VHSXEESVSA-N 277.332 0.461 0 40 CCAB COc1cc2c(cc1OC)C(=O)O[C@H](C(=O)O)C2 64874297 GJZGKEXWPNUPMM-JTQLQIEISA-N 252.222 0.870 0 40 CCAB Cn1cc(C(=O)NCc2nc(-c3ccccc3)no2)nn1 38489048 DOLGSQKPPJGJCM-UHFFFAOYSA-N 284.279 0.795 0 40 CCAB O=C(C[C@H]1NC(=O)c2ccccc21)N=c1[nH]cc[nH]1 79489239 VSFJDVZXPFBABE-SNVBAGLBSA-N 256.265 0.645 0 40 CCAB COC(=O)[C@H]1[C@H](O)CCCN1Cc1cncs1 188775917 OWCYMFVUEYYZQE-NXEZZACHSA-N 256.327 0.641 0 40 CCAB CCN(CC)C(=S)N[C@@]1(C)CCS(=O)(=O)C1 40168462 RZFUQWDQOXZNBG-JTQLQIEISA-N 264.416 0.780 0 40 CCAB COC(=O)[C@@H]1CC(c2cnc(NC(C)C)nc2)=NO1 226080569 OKTNGISNYQXPMS-JTQLQIEISA-N 264.285 0.963 0 40 CCAB CN(CCCN1CCCC1)C(=O)N[C@@H]1CC[S@@](=O)C1 225582461 OXTUAHMZFHZBKD-CWTRNNRKSA-N 287.429 0.635 0 40 CCAB c1nc(N2CCOCC2)c2cnn(C3CCNCC3)c2n1 228941844 JOFHUVAURQMWPX-UHFFFAOYSA-N 288.355 0.587 0 40 CCAB CCCc1nnnn1C[C@@H]1CCCN(S(C)(=O)=O)C1 85251802 QZDQWNIXRKNXMA-SNVBAGLBSA-N 287.389 0.297 0 40 CCAB C[C@H]1CN(C(=O)[C@H](C)Oc2cccc(N)c2)CCN1 225400152 BTDODDJIHSVXHF-QWRGUYRKSA-N 263.341 0.856 0 40 CCAB C[C@H]1NC(=O)COC12CCN(C(=O)c1cccnc1)CC2 96062204 GWFHRRUTQFNRDT-LLVKDONJSA-N 289.335 0.591 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)COc2ccccc2F)[C@H]1O 257236699 HDGSNHUMCYOERX-MPKXVKKWSA-N 283.299 0.859 0 40 CCAB O=C(c1ccccn1)N1Cc2ccnn2CC[C@H]1CO 585096677 AACKPOUCZAGVAN-LBPRGKRZSA-N 272.308 0.685 0 40 CCAB CN(CC(=O)N1CCC[C@]1(CO)CC(N)=O)C1CCCC1 585277782 LIGJNCSKVLBPAZ-OAHLLOKOSA-N 297.399 0.090 0 40 CCAB Cn1cnc2c(N3CCN(c4ccncn4)CC3)ncnc21 1155103271 METOLJSQZCRXGG-UHFFFAOYSA-N 296.338 0.480 0 40 CCAB Cc1cc(C(=O)NC[C@@H]2[C@@H](C)C[C@H]3NC(=O)C[C@H]32)no1 1775964354 IPQHTWKXGYJEEV-CPOMMVLXSA-N 277.324 0.874 0 40 CCAB biogenic,in-vitro Cc1cc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)on1 78788971 OEMPCYNSJDEPAO-NWDGAFQWSA-N 279.340 0.654 0 40 CCAB Cc1nc(S(=O)(=O)N[C@@H]2CCCC[C@H]2CN)cn1C 89108116 IMNSIVCKRCJSNO-WDEREUQCSA-N 286.401 0.524 0 40 CCAB CN(C)c1ccc2nnc(CNc3ncccn3)n2n1 1337278489 HZRYZWLUOOADDY-UHFFFAOYSA-N 270.300 0.592 0 40 CCAB CCNC(=O)C(=O)NC[C@@H](c1ccco1)N(C)C 23106513 PXNHHOVFVIAGMI-VIFPVBQESA-N 253.302 0.135 0 40 CCAB CC(=O)O[C@H]1S[C@@H](OC(C)=O)[C@H]2OC(=O)O[C@H]12 5574471 KLLNIGSJTTUBHJ-DKXJUACHSA-N 262.239 0.416 0 40 CCAB COc1cc(C(=S)N2CCN(CCO)CC2)ccc1O 13547459 UDSQVGABLBBJCP-UHFFFAOYSA-N 296.392 0.686 0 40 CCAB Cn1c(=O)c2c(NC[C@H]3CCCO3)ccnc2n(C)c1=O 22767796 FVAKKJXJKLHBGE-SECBINFHSA-N 290.323 0.223 0 40 CCAB O=c1ccc(C2CC2)nn1CCNS(=O)(=O)C1CC1 575607050 IEHZEDIITCGDCA-UHFFFAOYSA-N 283.353 0.203 0 40 CCAB CN1CC(=O)N(C[C@@H](O)COCc2ccccc2)C1=O 12875486 TYIQJSBPDVOCAJ-GFCCVEGCSA-N 278.308 0.458 0 40 CCAB COC(=O)c1ccc(CN2CCN(C(C)=O)CC2)o1 32668131 JUPDIZSCPNKTML-UHFFFAOYSA-N 266.297 0.730 0 40 CCAB COC[C@]1(C(=O)N2CC[C@@H](C)[C@H](OC)C2)CCNC1 261587811 JRANFMRNFMEOTP-BZPMIXESSA-N 270.373 0.496 0 40 CCAB OC[C@@]12[C@@H]3[C@H]1[C@@H]1[C@@H]4[C@@H]([C@@H]42)[C@@]3(Br)C12OCCO2 239562618 GKFSJWRNCCEHKK-YOUPPHKHSA-N 285.137 0.607 0 40 CCAB CNC(=O)C(=O)NCC1CCN(C2CCSCC2)CC1 245053406 OSVHGQYGVUSIIE-UHFFFAOYSA-N 299.440 0.456 0 40 CCAB O=C1NC2(CCNCC2)[C@H]2CN(Cc3ccccc3)C[C@@H]12 2056225631 UVOIXANRXQBTTN-CABCVRRESA-N 285.391 0.987 0 40 CCAB CC(=O)N1CCn2c(nc(CN3CCCC3)cc2=O)C1 2055772449 JKWVAVURJKRVHY-UHFFFAOYSA-N 276.340 0.201 0 40 CCAB COc1ccccc1NC(=O)C(=O)NCC1(CO)CC1 49030068 BZDUKLOUABGDLL-UHFFFAOYSA-N 278.308 0.522 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N[C@@H]1CCCc2ccccc21 30057511 FJSLWHHNFNEZGZ-CYBMUJFWSA-N 299.330 0.730 0 40 CCAB CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)C(=O)C1 20110057 HMPSVGQNNFWREE-UHFFFAOYSA-N 276.292 0.606 0 40 CCAB O=C(Cn1cnnn1)NCC1(c2ccc(F)cc2)CC1 40541931 CWCKSVIDBSPSMR-UHFFFAOYSA-N 275.287 0.660 0 40 CCAB CCNc1nc(OC)nc(-n2cnc(SC)n2)n1 20719604 MAKCZTJEQOLYCH-UHFFFAOYSA-N 267.318 0.615 0 40 CCAB COc1cc(C(=O)NCCC(=O)O)cc(OC)c1OC 254888 WAPZOAOEQDVGAF-UHFFFAOYSA-N 283.280 0.917 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)NCc2ccccn2)o1 32646596 BTVLNPUJDZFPAB-UHFFFAOYSA-N 295.320 0.513 0 40 CCAB Cc1cc(C(=O)NCCCN2CCN(C)CC2)no1 61524475 JTFXHMMMLCDJGD-UHFFFAOYSA-N 266.345 0.350 0 40 CCAB OC[C@@H]1O[C@@H](n2c(Cl)nc3ccccc32)[C@H](O)[C@@H]1O 1703262 INKPVXRUWGSVMM-LNFKQOIKSA-N 284.699 0.301 0 40 CCAB O=C(O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 3887032 HMFNAAYSERMSLD-ZDUSSCGKSA-N 260.249 0.465 0 40 CCAB Nc1ncnc2[nH]c(I)nc12 4823831 XUMSFQKCBNKNCE-UHFFFAOYSA-N 261.026 0.540 0 40 CCAB CC(=O)N1CCN(Cn2ccn(C)c2=S)CC1 24632156 ILOARQDBDQLPCV-UHFFFAOYSA-N 254.359 0.678 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N[C@H](C)[C@@H]2CCCO2)C[C@@H](C)O1 106049536 CKPRMOJIZPHQIN-KKOKHZNYSA-N 292.401 0.498 0 40 CCAB CCS(=O)(=O)Nc1nc(CC(=O)O)cs1 20136054 VHEWSZXGDWEPQC-UHFFFAOYSA-N 250.301 0.532 0 40 CCAB Cc1cccc(OCCNC(=O)[C@@H](C)NC(N)=O)c1 26904568 QMXNYMSQTVITJY-SNVBAGLBSA-N 265.313 0.547 0 40 CCAB O=C(NC1CC1)[C@@H](Cc1ccccc1)n1cnnn1 48265560 JLPBNOSWQQWXPM-GFCCVEGCSA-N 257.297 0.736 0 40 CCAB C[C@H]1CN(C(=O)CCN2CCSC2=O)CCO1 44893931 UDOKBKSRSFHPOF-VIFPVBQESA-N 258.343 0.793 0 40 CCAB CNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CC1CCCCC1 58268385 RFPHOSUYPXQLBF-WDEREUQCSA-N 297.399 0.712 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)NCCn1ccnc1 48332254 WMWKUIACAUYAPW-GFCCVEGCSA-N 266.345 0.951 0 40 CCAB Cc1cc(C)c(C(=O)NCc2c[nH]nc2C)c(=O)[nH]1 38011891 CBTICMKBJPXOLP-UHFFFAOYSA-N 260.297 0.953 0 40 CCAB in-vitro CN(CC(N)=O)C(=O)c1cncn1-c1ccccc1 46979745 MNPPKYVXIPHUGZ-UHFFFAOYSA-N 258.281 0.430 0 40 CCAB COC[C@H](C)NC(=O)COc1ccc(C(=O)O)cc1OC 13419791 PQOJOBQOFLICRW-VIFPVBQESA-N 297.307 0.923 0 40 CCAB C[C@H](NC(=O)c1ccc(=O)[nH]c1)C(=O)NC(C)(C)C 49352090 GNQZTNHSEOYTKJ-QMMMGPOBSA-N 265.313 0.408 0 40 CCAB CCN1CCN(C(=O)[C@@H](C)Sc2nncn2C)CC1 49536182 LKCYQRXLLSEFFL-SNVBAGLBSA-N 283.401 0.460 0 40 CCAB CC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ccccc1 4158905 DFVIWFVPNVODFO-NWDGAFQWSA-N 269.322 0.827 0 40 CCAB CN1C(=O)[C@H](NC(=O)C(=O)N2CCCC2)c2ccccc21 9184213 LAWVALQFMWOPMV-GFCCVEGCSA-N 287.319 0.443 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)N(C)[C@@H](C)C2CC2)n(C)c1 65574957 ACDZMICLLLNWCJ-VIFPVBQESA-N 299.396 0.804 0 40 CCAB CC(=O)Nc1cccc(NS(=O)(=O)N(C)C)c1 5639378 JGDCBLVSSLZAQZ-UHFFFAOYSA-N 257.315 0.863 0 40 CCAB CCCn1nnnc1Cn1cnc2sccc2c1=O 7086279 INLMVQXMFCXMEX-UHFFFAOYSA-N 276.325 0.903 0 40 CCAB NC(=O)COC(=O)CCc1nc(-c2cccs2)no1 7316239 KVWWJPLFENDSNP-UHFFFAOYSA-N 281.293 0.759 0 40 CCAB Cc1ccc(/C=C/C(=O)NCCN2CCN(C)CC2)o1 68744170 MZKYDMAJUZDTOZ-AATRIKPKSA-N 277.368 0.965 0 40 CCAB C[C@@H](C(=O)N1CCCC1)N1CCC[C@H](C(=O)NC2CC2)C1 71847849 RFZJVVCBKUXZJZ-STQMWFEESA-N 293.411 0.988 0 40 CCAB CNC(=O)Cn1cnc(NC(=O)Cc2ccccc2F)n1 72296985 UNUVAQGDIWIJST-UHFFFAOYSA-N 291.286 0.344 0 40 CCAB O[C@@H](CN[C@H]1CCc2ncnn2C1)COCc1ccco1 72253933 VVSWKOSEYWSNSH-RYUDHWBXSA-N 292.339 0.353 0 40 CCAB Cc1ncc(CN(C)CC(=O)N2CCC(O)CC2)s1 72314196 BZVWQYDMWBUBBL-UHFFFAOYSA-N 283.397 0.867 0 40 CCAB Cc1cc(F)ccc1CCNC(=O)[C@@H]1C[C@H](O)CN1 94956125 AEKAVOHWUBCTKW-STQMWFEESA-N 266.316 0.516 0 40 CCAB C[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccccn1 89909922 GJXBHHLSOJVHCP-QWRGUYRKSA-N 297.380 0.971 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)c3c(C)noc3C)CCO2)n1 76044978 CJRXTNLHEWPRFX-SNVBAGLBSA-N 291.311 0.932 0 40 CCAB CC(C)NC(=O)CN1CCN(c2ccc(Cl)nn2)CC1 55243019 IOHHTOWKDPSLPB-UHFFFAOYSA-N 297.790 0.777 0 40 CCAB O=S(=O)(NCCNc1cnccn1)c1ccccc1 30336248 YHNQYBCJYRSCAQ-UHFFFAOYSA-N 278.337 0.867 0 40 CCAB CCOc1ccc(CC(=O)N[C@@H]2CNC(=O)C2)cc1 70640640 OCDMNBLOXYAION-NSHDSACASA-N 262.309 0.633 0 40 CCAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCCO 32903248 LZMJECDWHGSWFO-UHFFFAOYSA-N 258.295 0.548 0 40 CCAB CN1C[C@@H](C(=O)Nc2cccc(-n3cnnn3)c2)CC1=O 79476551 PZUSNUQOFYNLBN-VIFPVBQESA-N 286.295 0.079 0 40 CCAB COC(=O)c1c(F)ccc(S(N)(=O)=O)c1F 64192027 BHEQMRIVQKKAGU-UHFFFAOYSA-N 251.210 0.399 0 40 CCAB in-vitro CCOC(=O)c1nnn(-c2cc(OC)ncn2)c1C 96318792 ZCVIGOFWZUDYLU-UHFFFAOYSA-N 263.257 0.551 0 40 CCAB O=C(O)C1CCN(c2nccnc2-n2cccn2)CC1 96517248 VWAHBMXRWHUIBQ-UHFFFAOYSA-N 273.296 0.963 0 40 CCAB CCOCC(=O)N1CCc2ccc(=O)n(C)c2CC1 96260679 JXMBPHSDDJUWNU-UHFFFAOYSA-N 264.325 0.349 0 40 CCAB O=C(Cc1ccc2c(c1)OCO2)N1CC(n2ccnn2)C1 239611940 FFVDXJDEXUVGID-UHFFFAOYSA-N 286.291 0.633 0 40 CCAB CN1C[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2C1 96220584 XUHJAKSPPCQLKA-MELADBBJSA-N 275.352 0.807 0 40 CCAB CN1CC[C@H]2C[C@@H](C(=O)NCCc3ccccn3)O[C@H]2C1 96065503 DFHDXXBLIOBXTG-QEJZJMRPSA-N 289.379 0.850 0 40 CCAB COc1ccc2c(c1OC)[C@@H]1CN(C)C[C@]1(C(=O)O)NC2 242543541 KEULVJXPNSHRRC-BONVTDFDSA-N 292.335 0.659 0 40 CCAB O=C1CN([C@H]2Cc3ccccc3[C@H]2O)CCN1C1CC1 252498295 QXTGBPLOLHWMSA-GOEBONIOSA-N 272.348 0.951 0 40 CCAB COc1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1F 257299049 RONIADVLOJGEGL-CQSZACIVSA-N 296.298 0.551 0 40 CCAB COc1ccccc1CN1CCN(C(C)=O)[C@H](C(N)=O)C1 257278561 OCSCLLJPKUCLIA-ZDUSSCGKSA-N 291.351 0.213 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)CN2CCCCCC2)CCO1 257342230 ZNQWWOMGCNNKGR-OAHLLOKOSA-N 297.399 0.226 0 40 CCAB Cc1cc(C)n(CCNC(=O)[C@]2(C)CN(C)CCO2)n1 257294335 QTQYGKIKVKMESM-AWEZNQCLSA-N 280.372 0.337 0 40 CCAB Cc1ccc(CN2CCC[C@](O)(CCC(N)=O)C2)cn1 585277836 YJXGCCIWFJDPEN-HNNXBMFYSA-N 277.368 0.982 0 40 CCAB Cc1nc(CNC(=O)N2CCC[C@@H]2C(=O)NC2CC2)no1 677227985 SPHZOZBRJIDOFK-SNVBAGLBSA-N 293.327 0.331 0 40 CCAB N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O 952844910 SDKNWPRRHQNJLL-ARILJUKYSA-N 287.319 0.535 0 40 CCAB biogenic,in-vitro CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N(C)C 72953770 BMEZQDRRQMCJPF-QWHCGFSZSA-N 278.352 0.949 0 40 CCAB O=C(O)[C@H]1C[C@H]1C(=O)NCc1cccc2c1OCO2 40667057 JIAJADGHUZCJOP-BDAKNGLRSA-N 263.249 0.752 0 40 CCAB COC(=O)c1ccc(C)c(OCC(=O)NC(N)=O)c1 40493690 RRXPBPHNLFCYEW-UHFFFAOYSA-N 266.253 0.355 0 40 CCAB O=C(Cc1cccnc1)N1CCCC2(C1)OCCO2 95443527 FDPCFFULLUYTGR-UHFFFAOYSA-N 262.309 0.990 0 40 CCAB COCCCNC(=O)c1c(N)n(C)c2ccccc2c1=O 5031536 JOLGYSDITDCOKC-UHFFFAOYSA-N 289.335 0.887 0 40 CCAB C[C@@H]1CCc2n[nH]c(C(=O)NCC[S@@](C)=O)c2C1 19497095 LZBMTGBBGKJVCW-CVJBHZAOSA-N 269.370 0.643 0 40 CCAB Cc1ccnn1CCC(=O)N1CC[C@@H](C(=O)O)C1 205706610 WTXQLDXNFOLXDZ-SNVBAGLBSA-N 251.286 0.515 0 40 CCAB NC(=O)CS(=O)(=O)Cc1coc(-c2cccs2)n1 36396410 BJFOLNYJWGLHSC-UHFFFAOYSA-N 286.334 0.803 0 40 CCAB NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)C2CC2)CC1 24595520 MMKSVEIZSKBASG-AWEZNQCLSA-N 287.363 0.767 0 40 CCAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(N)c1 5656092 QCFVYMLVUIDETQ-LURJTMIESA-N 299.714 0.923 0 40 CCAB CC1CCN(Cc2nc(N)nc(N(C)C)n2)CC1 14141011 XJXAKIWDRYIWBC-UHFFFAOYSA-N 250.350 0.752 0 40 CCAB COc1ccnc(NC[C@H]2CCN(S(C)(=O)=O)C2)n1 157376669 VOBNZQIUBBKIDT-SECBINFHSA-N 286.357 0.179 0 40 CCAB CS(=O)(=O)N1C[C@@H]2[C@H](CCN2C(=O)c2ccccc2)C1 1565542093 LNVZRCZFVGFTHW-CHWSQXEVSA-N 294.376 0.793 0 40 CCAB CC(=O)N1C[C@@H]2COC[C@]2(COc2ccccn2)C1 2055714482 CMJGBUNVFFZLNY-OCCSQVGLSA-N 262.309 0.955 0 40 CCAB CC(C)(CCC(=O)O)NC(=O)CN1CSCC1=O 50195460 XDFYKZXSRIIMPH-UHFFFAOYSA-N 274.342 0.279 0 40 CCAB N[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 50241752 NUJYQWQEEOZJJA-VIFPVBQESA-N 284.337 0.180 0 40 CCAB CCN(CC(=O)NC)S(=O)(=O)N1CCC[C@H](C)C1 40520582 KJKGOHSFESTGMM-JTQLQIEISA-N 277.390 0.031 0 40 CCAB Cc1nn(-c2ccccc2)cc1CCCNS(N)(=O)=O 78868365 XPUGURAJYQUZHZ-UHFFFAOYSA-N 294.380 0.906 0 40 CCAB CCONC(=O)[C@@H](C)n1nnc(-c2ccccc2)n1 79429845 WMHBPBNUGKDISO-SECBINFHSA-N 261.285 0.969 0 40 CCAB COC(=O)c1nnn(-c2ccccc2)c1C(=O)OC 4315646 KCKQEVLPVNRLNX-UHFFFAOYSA-N 261.237 0.841 0 40 CCAB NC(=O)NC(=O)COC(=O)c1ccnc(Cl)c1 24511758 PRZKEOTVUVSJQB-UHFFFAOYSA-N 257.633 0.087 0 40 CCAB COc1ccc(NC(=O)CN2CSCC2=O)cn1 6822750 BYWPFNBRYNQSHH-UHFFFAOYSA-N 267.310 0.562 0 40 CCAB O=C(C[C@H]1SC(=O)NC1=O)Nc1nccs1 1237868 YFRKZKMMGHLXMI-SCSAIBSYSA-N 257.296 0.823 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1ccc(Cl)cc1O 24914858 BVHFRICVCWSCOR-UHFFFAOYSA-N 298.682 0.754 0 40 CCAB COC(=O)CC[C@@H](NC(=O)NCc1ccco1)C(=O)OC 9306366 WERNGICSHBIFPB-SNVBAGLBSA-N 298.295 0.574 0 40 CCAB NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1 48234700 UKXMZVOCGGZMEO-VIFPVBQESA-N 286.328 0.712 0 40 CCAB COCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 48355653 OIMCKMGEHLCRLO-SNVBAGLBSA-N 280.299 0.941 0 40 CCAB Cc1nc(C)c(C(=O)N[C@H]2CCCNC2=O)s1 50635627 FZBUTQVPGBTCSI-QMMMGPOBSA-N 253.327 0.768 0 40 CCAB CCCOC(=O)CCNS(=O)(=O)c1cn(C)c(C)n1 60343551 IOQBMEVQVOLZFY-UHFFFAOYSA-N 289.357 0.350 0 40 CCAB CCC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 69535930 HHFBMRYGXTWBCA-MNOVXSKESA-N 275.370 0.591 0 40 CCAB C[C@H](c1ccccc1F)N1CCN(S(N)(=O)=O)CC1 48571417 HKODPSVSWISXSU-SNVBAGLBSA-N 287.360 0.708 0 40 CCAB CCc1cc(N2CCN(C(=O)[C@H]3CCCO3)CC2)ncn1 65588010 WOEFTYVQZRUETN-CYBMUJFWSA-N 290.367 0.867 0 40 CCAB CCOC(=O)[C@@H](C)NC(=O)CNC(=O)CC(C)(C)C 68117346 YCDIMKYISRFXAM-SECBINFHSA-N 272.345 0.607 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)Cc1ccc(OC)cc1OC 7648890 VOCATVDVQFLKGZ-JTQLQIEISA-N 294.351 0.887 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@@H]1Cn1cc(C)cn1 71869888 ANEMAVUSJJPJQT-GFCCVEGCSA-N 299.396 0.617 0 40 CCAB CC(C)OCCC(=O)N1CCN(CC(C)(C)O)CC1 71881833 YMEVGVUDGYAGHI-UHFFFAOYSA-N 272.389 0.717 0 40 CCAB CN(CCc1ccccc1F)C(=O)c1n[nH]c(O)n1 71890889 FQWRCTMDUHNFKE-UHFFFAOYSA-N 264.260 0.964 0 40 CCAB Cc1cc(N2CCC[C@@H]2Cn2cncn2)n2ncnc2n1 69596004 ZAIUVZPYXOKXNU-LLVKDONJSA-N 284.327 0.693 0 40 CCAB COCCNC(=O)[C@H]1CN(Cc2ccccc2)CCO1 71921753 WOPCWSHPXBEYCT-CQSZACIVSA-N 278.352 0.650 0 40 CCAB NC(=S)c1cccc(NC(=O)CN2CCOCC2)c1 19230072 JVECJBBUSHVGHM-UHFFFAOYSA-N 279.365 0.592 0 40 CCAB CNC(=O)C1CCN(C(=O)c2cscn2)CC1 62660323 JXKSCRBCRHJHEU-UHFFFAOYSA-N 253.327 0.741 0 40 CCAB Cc1cccc(C(=O)N2CCOC[C@@H]2C(=O)O)n1 88374561 CXDUUXYAZABZOE-SNVBAGLBSA-N 250.254 0.316 0 40 CCAB Cn1ncnc1NC(=O)NC[C@](C)(O)c1ccco1 95977088 LURJJZNCYXPHQP-NSHDSACASA-N 265.273 0.437 0 40 CCAB Cc1nc(CNC(=O)N[C@H]2c3ccccc3C[C@@H]2O)no1 74610029 MFAQWVHUQOODGU-AAEUAGOBSA-N 288.307 0.836 0 40 CCAB Cc1noc(COCC(=O)N2C[C@@H](N(C)C)[C@H](C)C2)n1 76050876 ZNOMNZBGXDXLPY-MWLCHTKSSA-N 282.344 0.303 0 40 CCAB Cc1ccnc(N2CCN(Cc3nc(C)no3)CC2)n1 301268937 IZTWVWKEXRSJRN-UHFFFAOYSA-N 274.328 0.799 0 40 CCAB COc1ccccc1C(=O)NC1CCN(CC(N)=O)CC1 35312020 GVEVQSYTSIWFCN-UHFFFAOYSA-N 291.351 0.375 0 40 CCAB CN1C(=O)N/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O 409190437 NGICIGQBDSCSKU-RMKNXTFCSA-N 286.291 0.400 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)cn1 72368530 MZLSKFDXHJBGFM-GFCCVEGCSA-N 290.367 0.895 0 40 CCAB O=C(O)c1nc(N2CCC(O)CC2)ncc1Cl 72226250 IKIUWVBNKQHWSM-UHFFFAOYSA-N 257.677 0.789 0 40 CCAB CNc1ccc(C(=O)O)cc1S(=O)(=O)NCCOC 217712760 HMLFQBJSJPIFGM-UHFFFAOYSA-N 288.325 0.351 0 40 CCAB O=C(c1cccnc1)N1CC[C@@H](c2cc(CCO)[nH]n2)C1 72385202 PLEIPDVNMHGNNN-GFCCVEGCSA-N 286.335 0.969 0 40 CCAB Cn1nc(C(=O)Nc2ccon2)c2c1CCS(=O)(=O)C2 41120872 NSRHTSSWQBZKLF-UHFFFAOYSA-N 296.308 0.131 0 40 CCAB CC[C@@H](C)N(CC(=O)OC)S(=O)(=O)N(C)C 225584225 PXUKDTKZXYDIPG-MRVPVSSYSA-N 252.336 0.066 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC(=O)c2cc(Cl)ccn2)CN1 42768403 VMZARFGCFIEARF-WPRPVWTQSA-N 284.699 0.795 0 40 CCAB CCc1nnc(NC(=O)N[C@H]2CCc3ncnn3C2)s1 131169758 OMKDQAKXEKQHIT-ZETCQYMHSA-N 293.356 0.829 0 40 CCAB CCOc1cccc(N2CC[C@@H](CN)S2(=O)=O)c1 222541697 PZMDPQYPSBTHIH-LBPRGKRZSA-N 270.354 0.953 0 40 CCAB CCC(=O)Nc1nnc(S(=O)(=O)N(C)C)s1 223081094 CHAMPHBXUWKNRY-UHFFFAOYSA-N 264.332 0.137 0 40 CCAB C[C@@H](NC(=O)Cn1ccsc1=O)C(=O)N1CCCCC1 331047026 GFOWXPBIGQLAAF-SNVBAGLBSA-N 297.380 0.427 0 40 CCAB CN1CCN(C)C2(CCN(C(=O)C3CC=CC3)CC2)C1=O 96077122 FCEMPGMZEWUITO-UHFFFAOYSA-N 291.395 0.718 0 40 CCAB CC1CCN(C(=O)CNC(=O)c2ccn(C)n2)CC1 96193044 DHFITHZESZUKKL-UHFFFAOYSA-N 264.329 0.408 0 40 CCAB C[C@H]1CN(C(=O)CCNC(=O)c2ccnn2C)C[C@@H](C)O1 96192389 PHCVSLLFVFZFEP-PHIMTYICSA-N 294.355 0.176 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2CCC[C@H](C)C2)n(C)n1 96192423 CKDRLOMMBFOESK-JTQLQIEISA-N 278.356 0.717 0 40 CCAB Nc1noc(CCNC(=O)c2ccc(Cl)cn2)n1 96449854 OVTAXZGGDROFBV-UHFFFAOYSA-N 267.676 0.673 0 40 CCAB CC(C)(C)OC(=O)[C@H](N)CCCN1CCNCC1 90623473 QQAGCDJMQSIJIG-LLVKDONJSA-N 257.378 0.341 0 40 CCAB CCS(=O)(=O)N1Cc2nccn2C[C@H](CN(C)C)C1 96059191 NOETUIRVZHUCBQ-NSHDSACASA-N 286.401 0.226 0 40 CCAB Cc1nc2c(c(NC3CC3)n1)CCN(CCO)CC2 96254942 FEGNXWIIVFBBKJ-UHFFFAOYSA-N 262.357 0.752 0 40 CCAB CN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1 96184380 OOFJUAKKLMUXEX-NEPJUHHUSA-N 294.424 0.880 0 40 CCAB O=C1C[C@H](Nc2ncncc2Br)CN1 232180669 CLQUCINXDCCLFW-YFKPBYRVSA-N 257.091 0.540 0 40 CCAB COCC[C@@H]1CN(C(=O)c2ccn(C)n2)Cc2ccnn21 248146432 RXMPIICKACJMIE-GFCCVEGCSA-N 289.339 0.850 0 40 CCAB Cc1ncsc1C(=O)NCc1nnc2c(O)nccn12 253399619 JSEPRABCQUSEGA-UHFFFAOYSA-N 290.308 0.525 0 40 CCAB O=C(c1ncccn1)N1CCO[C@H](CCc2ccncn2)C1 257235776 GZJUPRMMGCTOBM-CYBMUJFWSA-N 299.334 0.740 0 40 CCAB CN1CC(=O)N(CCN2C[C@@H]3C[C@H]2CS3)C1=O 660779933 KFNVMAYJMYGKKS-IUCAKERBSA-N 255.343 0.070 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)on1 49035599 XWIKRTXTTVPHRN-VIFPVBQESA-N 287.341 0.137 0 40 CCAB CCOC(=O)CN(C)[C@H](C)C(=O)Nc1cc(C)on1 58007590 ZVZUWSASVXSEPH-SECBINFHSA-N 269.301 0.805 0 40 CCAB CC(C)n1nnnc1CN1CCCC2(C1)OCCO2 90563769 YULIFRAWIXEYTE-UHFFFAOYSA-N 267.333 0.593 0 40 CCAB COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCCO 5675525 XAVBNGYHODVMGS-TWGQIWQCSA-N 278.264 0.247 0 40 CCAB C[C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1 16789913 MPMQPTGUEQHLLA-KOLCDFICSA-N 274.363 0.893 0 40 CCAB C[C@H]1C[C@@H]1C(=O)NCc1cc(=O)[nH]c(N2CCCC2)n1 19495912 AUVJBZKAHXGSMJ-ONGXEEELSA-N 276.340 0.642 0 40 CCAB CC(=O)N1CC(C(=O)N[C@H](c2nccn2C)C2CC2)C1 19747504 WQWQJVBFXNHHCN-LBPRGKRZSA-N 276.340 0.466 0 40 CCAB O=S(=O)(NC[C@]1(O)CCOC1)c1ccc2c(c1)CCO2 229632673 FGINKOMTZYJJDF-CYBMUJFWSA-N 299.348 0.051 0 40 CCAB CN1C(=O)CCc2cc(NS(C)(=O)=O)ccc21 8793663 RLWCZXBLKIKJJU-UHFFFAOYSA-N 254.311 0.967 0 40 CCAB C[C@H](O)CNC(=O)c1ccnc(OCC2CC2)c1 253406960 VIXWYQKCQQIMSD-VIFPVBQESA-N 250.298 0.981 0 40 CCAB Cc1cn2nc(C(=O)N3CC[C@@](F)(C(N)=O)C3)ccc2n1 1888857137 SQYBOEGFGSARCT-ZDUSSCGKSA-N 291.286 0.077 0 40 CCAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCCC1 33685184 SCGQYIDMRCSMNO-NSHDSACASA-N 282.365 0.976 0 40 CCAB CCCn1nc(C(=O)N2CCC[C@H]2C(=O)O)ccc1=O 37435518 YKIXAQDZHZLALW-JTQLQIEISA-N 279.296 0.343 0 40 CCAB CCCCn1c(S)nc2c1c(=O)[nH]c(=O)n2C 100499401 CYBXNOJEDSXTOI-UHFFFAOYSA-N 254.315 0.512 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@H](Oc2ccncc2)C1 575613377 QJHVOJLDLUEONM-ZDUSSCGKSA-N 277.324 0.588 0 40 CCAB C/C=C/C(=O)O[C@H](C)[C@H](O)/C=C/[C@@H](O)[C@@H]1CCC(=O)O1 2332241751 AXUVDXNZZQMYGZ-XOMVMFEZSA-N 284.308 0.478 0 40 CCAB O=C(NCc1ccc(Br)cc1)[C@H]1C[C@H](O)CN1 42240149 WOSQIJYMIZZWNX-WDEREUQCSA-N 299.168 0.788 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1 50242342 VAHIQXWALRFWRE-LLVKDONJSA-N 258.318 0.689 0 40 CCAB COc1c(C)cnc(CNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1C 50448117 HTJDRRPOBHEBOP-GXSJLCMTSA-N 279.296 0.988 0 40 CCAB O=C(CN(CC(=O)NC1CC1)C1CCCC1)NC1CC1 47550241 FCIBBSLRLIYBER-UHFFFAOYSA-N 279.384 0.788 0 40 CCAB C[C@@H](OC(=O)CCc1ccc2c(c1)OCO2)C(N)=O 12450264 ZMRWMNPFGFDHDY-MRVPVSSYSA-N 265.265 0.765 0 40 CCAB CC[C@@H](CO)NC(=O)NCc1ccc(N(C)C)nc1 47601594 WKFKLFYMITYGLJ-NSHDSACASA-N 266.345 0.718 0 40 CCAB COc1cccc(CNC(=O)[C@H]2CCC(=O)NC2)c1 47743424 SWATVGLQNICAFU-NSHDSACASA-N 262.309 0.838 0 40 CCAB CC(C)(C)OC(=O)NC[C@@H](O)CC[C@@H](N)C(=O)O 4899672 OOAMGZCSNWGRDG-JGVFFNPUSA-N 262.306 0.064 0 40 CCAB C[C@H](OC[C@@H]1CCCO1)C(=O)N1C[C@H](C)[C@H](N(C)C)C1 107057224 JFLMOEKXVGZYCZ-XDQVBPFNSA-N 284.400 0.979 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CCOCC(F)(F)F)CCO1 43702048 KRTKCVCPJKNGSK-ZETCQYMHSA-N 285.218 0.267 0 40 CCAB COCCC(=O)N1CC[C@H](c2cc(O)n(C)n2)C1 100674354 VCXIXOPDANLCSJ-VIFPVBQESA-N 253.302 0.478 0 40 CCAB C/N=c1\sn(CCc2ccccc2)c(=O)n1CC(=O)O 103693427 NSPWVXXPBSAYJH-OWBHPGMISA-N 293.348 0.569 0 40 CCAB O=C(Cn1cccn1)N1CCCN(C[C@@H]2CCCO2)CC1 44916244 DWOUVWYACAEOEH-AWEZNQCLSA-N 292.383 0.596 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)N(C)Cc1cnn(C)c1 44969875 PZLPJKNYYSTTLM-GFCCVEGCSA-N 295.387 0.282 0 40 CCAB Cn1c(SCC(=O)Nc2cccc(N)c2)n[nH]c1=O 59952870 OLKGHVHIXUMGTC-UHFFFAOYSA-N 279.325 0.421 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2cnn(C)c2)[C@H](C)CO1 46033684 DVBFGDLNGHJJAR-BDAKNGLRSA-N 259.331 0.218 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCCc1cnn(C)c1 48671586 PQSDSFJDZROSSC-UHFFFAOYSA-N 284.341 0.546 0 40 CCAB COC(=O)CCNS(=O)(=O)c1ccc(N)cc1 3888921 FOIMMHZTVUTGNG-UHFFFAOYSA-N 258.299 0.110 0 40 CCAB in-vitro C[C@@H](Cn1cccn1)NCCCN1CCCC1=O 69349923 ZLZWQQFERYGRDA-LBPRGKRZSA-N 250.346 0.874 0 40 CCAB CNC(=O)C(=O)NCC(=O)Nc1c(C)cc(C)cc1Cl 8405266 QDWVGMUTPAXRNU-UHFFFAOYSA-N 297.742 0.758 0 40 CCAB CCCC(=O)N1CCN(C[C@H](O)COCC)CC1 69739926 DRGDNBGXRKSMHE-LBPRGKRZSA-N 258.362 0.328 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)C2CCCCCC2)CCO1 72078104 LOKCBNQLMUNAJS-NSHDSACASA-N 254.330 0.670 0 40 CCAB NCc1ccccc1S(=O)(=O)N1CCOCC1 9791058 WUDANWFUBVLOQS-UHFFFAOYSA-N 256.327 0.166 0 40 CCAB Cc1occc1C(=O)OCCNC(=O)c1ccn[nH]1 97082107 YEHYBAYZMQGOEB-UHFFFAOYSA-N 263.253 0.898 0 40 CCAB Cc1nn(C)c(C)c1OCC(=O)N[C@H]1CCCC[C@@H]1O 95441394 QBKJELLLDYXBIQ-RYUDHWBXSA-N 281.356 0.835 0 40 CCAB CN(C[C@H]1CCCC[C@H]1O)C(=O)Nc1ncnn1C 97233174 WRLYFCBQLXDISB-NXEZZACHSA-N 267.333 0.830 0 40 CCAB O=C(NCC1(CO)CC1)c1ccc(-n2cncn2)c(F)c1 84340941 AURPCTFOXCQXEQ-UHFFFAOYSA-N 290.298 0.909 0 40 CCAB COc1ccc(S(=O)(=O)N2CCN[C@H](C)C2)cc1F 88059673 QXTUCLRIUYMEKZ-SECBINFHSA-N 288.344 0.817 0 40 CCAB CC(=O)NCCCN(C)C(=O)[C@@H]1COc2ccccc2O1 75140494 KESZVEHKMIMUKG-AWEZNQCLSA-N 292.335 0.811 0 40 CCAB O=c1[nH]ncc(N2CCCC3(C2)OCCO3)c1Cl 89604099 HBFPFVDMCIVGMF-UHFFFAOYSA-N 271.704 0.767 0 40 CCAB CC(=O)N1CCCN(C(=O)NCCn2ccnc2)CC1 89930542 RUSQYFDGXMCEGL-UHFFFAOYSA-N 279.344 0.147 0 40 CCAB CN1CCC[C@@H]1C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 75603841 ZHPGYPKZLMATAX-ZIAGYGMSSA-N 297.443 0.632 0 40 CCAB CN(C)C(=O)Cn1nc(CC(=O)O)c2ccccc2c1=O 62702147 VZVOXTWJEZIWTB-UHFFFAOYSA-N 289.291 0.112 0 40 CCAB COC(=O)c1nnn(C[C@@H](O)c2ccc(C)cc2)c1CO 71328527 IYYLXSBHGKQJDM-GFCCVEGCSA-N 291.307 0.599 0 40 CCAB CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)CN)C1 79409008 IZOVLSAQCPIUGA-SECBINFHSA-N 257.334 0.413 0 40 CCAB O=S(=O)(c1cnn(-c2ccccn2)c1)N1CCOCC1 72238953 ZOUGFBCVMTVSTM-UHFFFAOYSA-N 294.336 0.288 0 40 CCAB O=S(=O)(c1cccs1)N1CCCn2ncnc21 78556781 JJQYFLYCSIZFKC-UHFFFAOYSA-N 270.339 0.939 0 40 CCAB COc1ccc([C@@H]2CN(CC(N)=O)CCN2C(C)=O)cc1 72366603 YPUGKTSDRXXAQW-AWEZNQCLSA-N 291.351 0.386 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)CC2CCCC2)CCO1 72379609 XXFNIUUYHGFIFC-CYBMUJFWSA-N 254.330 0.670 0 40 CCAB CN(C)c1cc(C2CCN(C(=O)CO)CC2)ccn1 72380882 CFWLUGYZIFZPSI-UHFFFAOYSA-N 263.341 0.846 0 40 CCAB O=C(NCc1ccccn1)C(=O)Nc1c[nH]ccc1=O 44891515 UBKXGCYHDBMVQS-UHFFFAOYSA-N 272.264 0.025 0 40 CCAB C[C@@H](N)[C@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 63194001 CWGWTRRKQAEMOI-MWLCHTKSSA-N 272.374 0.311 0 40 CCAB COc1ccc(-n2c(N)cc(=O)[nH]c2=O)cc1Cl 222639463 UHBDQWZBHNFXFQ-UHFFFAOYSA-N 267.672 0.770 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2CN(CCN)C[C@@H]2C1 144219707 UHXAAMHNYFEJBS-PHIMTYICSA-N 255.362 0.744 0 40 CCAB CNC(=O)[C@H]1CCCN([C@@H](CN)C(F)(F)F)C1 96529458 ZOMAYVSAGWWQNG-YUMQZZPRSA-N 253.268 0.334 0 40 CCAB O=C(O)CCn1ccn2nc3c(c2c1=O)COCC3 96516338 KGFJAOPHVLLORK-UHFFFAOYSA-N 263.253 0.043 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1 96058216 ZTVVMSVEQQSCRB-YNEHKIRRSA-N 278.356 0.146 0 40 CCAB Cc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)s1 239808118 KHYIECSRMLZVHK-UHFFFAOYSA-N 279.321 0.433 0 40 CCAB CN1CC2(CC[C@H](CNC(=O)c3cccnc3)CO2)C1 248085423 RSLAJSIMSSHZQH-GFCCVEGCSA-N 275.352 0.922 0 40 CCAB CNC(=O)CN1CC[C@](C)(O)[C@@H](Oc2ccccc2)C1 257289767 QACGPMRPHUOBHI-ZFWWWQNUSA-N 278.352 0.637 0 40 CCAB CCn1cc(CN2CC[C@H](O)[C@@H](NC(C)=O)CC2)c(C)n1 257258813 KVQUBYJIORUCFR-GJZGRUSLSA-N 294.399 0.673 0 40 CCAB C[C@](O)(Cn1cncn1)c1ccn(CC(F)F)n1 256050474 FDKHCYZVAYFXPC-JTQLQIEISA-N 257.244 0.647 0 40 CCAB COc1cccc(C(=O)N2CCO[C@@H](CN)C2)c1OC 41161888 KBGFOVREGVUGJE-JTQLQIEISA-N 280.324 0.504 0 40 CCAB C[C@H](CN1CCOCC1)N(C)Cc1cc(C(N)=O)cs1 279384483 JMVOPTOWPHVIHD-LLVKDONJSA-N 297.424 1.000 0 40 CCAB O=C(NCCOCCn1ccnc1)c1cscn1 575619661 LOZTUUDRDQZLTM-UHFFFAOYSA-N 266.326 0.786 0 40 CCAB Cc1cc(C(=O)N2CC(C(=O)NCC(F)(F)F)C2)no1 70811447 RXIXMJRORUFOML-UHFFFAOYSA-N 291.229 0.734 0 40 CCAB COC(=O)N1CCN(C(=O)Nc2cc(C)nn2C)CC1 48870956 AJFBDWCOFRDNAP-UHFFFAOYSA-N 281.316 0.644 0 40 CCAB C[C@@H](NC(=O)c1c[nH]nn1)c1ccc2c(c1)CC(=O)N2 48999298 YEXLKZXWVNJBNO-SSDOTTSWSA-N 271.280 0.790 0 40 CCAB CN(C)C[C@H](O)CNS(=O)(=O)c1ccc2c(c1)CCC2 72257225 XFYFBYZYAMFQLT-CYBMUJFWSA-N 298.408 0.376 0 40 CCAB Cc1cc(CN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)no1 84117075 NPGYPGHCLANCEN-AWEZNQCLSA-N 292.339 0.888 0 40 CCAB COCc1nn(CC(=O)NCc2ccccc2C)c(=O)o1 89689370 SLYQOYGTGHDEJJ-UHFFFAOYSA-N 291.307 0.608 0 40 CCAB CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C 408998450 LWZXHKWFRMWLFA-DTWKUNHWSA-N 287.360 0.670 0 40 CCAB Cc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 90015138 FIRKPGPRAMCBHV-SNVBAGLBSA-N 272.260 0.396 0 40 CCAB CN(C)CCNc1c2c(nc3ncnn13)CCCC2 5000453 RJRVIEMCLSSMIW-UHFFFAOYSA-N 260.345 0.977 0 40 CCAB Cc1cc2c(cc1NNS(=O)(=O)O)OCCO2 5362522 VODGTVKEJUPOGI-UHFFFAOYSA-N 260.271 0.486 0 40 CCAB c1ccc(N2CCN(CCc3nnn[nH]3)CC2)cc1 5421643 XTTHMUYLNLEJRS-UHFFFAOYSA-N 258.329 0.564 0 40 CCAB in-man O=C(O)CC[C@H](NC[C@H](O)COc1ccccc1)C(=O)O 5604100 HDJZTXKMGAZXGD-JQWIXIFHSA-N 297.307 0.334 0 40 CCAB O=C(CN1CCC(O)(c2cccnc2)CC1)NCC1CC1 12113236 DBRBAFQATFRTDF-UHFFFAOYSA-N 289.379 0.891 0 40 CCAB Cc1nonc1CN(C)Cc1ccc(OCC(N)=O)cc1 19658680 JHHXASJJEMSRIY-UHFFFAOYSA-N 290.323 0.874 0 40 CCAB Cn1cccc1-c1noc(CNC(=O)[C@@H]2CCCO2)n1 245053650 PEQZNAMIIWEDRI-JTQLQIEISA-N 276.296 0.870 0 40 CCAB Cc1nc(CN2CCO[C@@H](C(=O)NC3CC3)C2)cs1 1889070781 MMAJRMMJYVZSBW-GFCCVEGCSA-N 281.381 0.931 0 40 CCAB CCc1ccc(N)cc1S(=O)(=O)N1CCC[C@@H](O)C1 35612020 IGAFPRNAZVEXRJ-GFCCVEGCSA-N 284.381 0.977 0 40 CCAB Cn1cc(CNC2CCN(c3ccccn3)CC2)nn1 54859320 MOIDAQMIEXAJDU-UHFFFAOYSA-N 272.356 0.969 0 40 CCAB CC(C)(C)OC(=O)N1CC(NC(=O)[C@@H]2C[C@@H]2C(=O)O)C1 736267014 GUVLGCFENPKJAV-BDAKNGLRSA-N 284.312 0.443 0 40 CCAB Cc1cc(C)n(-c2cc(N3C[C@@H]4CNC[C@@H]4C3)ncn2)n1 2086861265 NNRVPXHMDAELQG-BETUJISGSA-N 284.367 0.935 0 40 CCAB COC[C@@H]1CC2(CCN(C(=O)c3cc[nH]n3)CC2)CN1C 2055746100 KCWOEPIPZAXZNG-LBPRGKRZSA-N 292.383 0.983 0 40 CCAB CN1CCO[C@@H](C(=O)N(C[C@H]2CCCN2)C2CC2)C1 249074631 AROOAZNMAAIWBF-DGCLKSJQSA-N 267.373 0.060 0 40 CCAB Cn1c(COc2ccc(F)cc2F)cc(=O)n(C)c1=O 40479301 CXZGNPFOIDCFTI-UHFFFAOYSA-N 282.246 0.941 0 40 CCAB CS(=O)(=O)CC(=O)Nc1ccc2c(c1)OCCO2 40528760 JJFAFSZNQNFIGX-UHFFFAOYSA-N 271.294 0.441 0 40 CCAB C[C@@H](OCc1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1 32977415 NXQIFLXOIXRRIF-YPMHNXCESA-N 297.376 0.895 0 40 CCAB NC1=NNC2=C(c3ccccc3C(F)(F)F)NNN12 38202 JEAKQMOZELAQHV-UHFFFAOYSA-N 270.218 0.489 0 40 CCAB COC(=O)c1ccccc1S(=O)(=O)N[C@@H](C)C(=O)O 37406089 JWQFBJRJEVCGCU-ZETCQYMHSA-N 287.293 0.225 0 40 CCAB CCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C 315570 ZJHCVVLQCJVIRG-UHFFFAOYSA-N 268.342 0.945 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)Nc2cnn(C)c2)C1 47529909 WVOQBHYTUAXIMH-SNVBAGLBSA-N 250.302 0.617 0 40 CCAB CN(C)c1ncccc1N(C)C(=O)[C@H]1COCCO1 79724670 BYQGNAZEPGRIQU-LLVKDONJSA-N 265.313 0.526 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccccn1 4004060 OPKJEKZXOQTIPV-RHYQMDGZSA-N 274.276 0.352 0 40 CCAB in-vitro Cc1cc(C)nc(SCC(=O)N(C)CC(=O)N(C)C)n1 23911803 XWDLZWWVHDPNJW-UHFFFAOYSA-N 296.396 0.732 0 40 CCAB C[C@H](O)CN1CCN(CC(=O)N2CCCC[C@@H]2C)C[C@@H]1C 106869283 SMFQJYIJCSYXBQ-KKUMJFAQSA-N 297.443 0.774 0 40 CCAB Cn1cc(NC(=O)C2=NN(c3ccccc3)C(=O)CN2)cn1 25310703 CTOBYVRNGFYCEG-UHFFFAOYSA-N 298.306 0.309 0 40 CCAB Cc1ccccc1OCCN(C)C(=O)[C@H]1C[C@@H](O)CN1 37802518 JQWHYTVYLKGOFU-CHWSQXEVSA-N 278.352 0.555 0 40 CCAB C[C@@H]1COCCN1C(=O)c1nn(C)c(=O)c2ccccc12 48231990 DXTLYMQIYJOUJK-SNVBAGLBSA-N 287.319 0.794 0 40 CCAB CN1CC[C@H](N2CCN(C(=O)c3ccco3)CC2)C1=O 116269238 VGQURQGXWNGMKA-NSHDSACASA-N 277.324 0.268 0 40 CCAB CCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 57366615 RWIZTNZTVKIJDP-UHFFFAOYSA-N 279.365 0.773 0 40 CCAB Cc1nn(C)c(N2CCOCC2)c1CN[C@H](C)CO 58421500 QFINMRRATXDTSL-SNVBAGLBSA-N 268.361 0.036 0 40 CCAB CCc1noc(CN2CCC[C@@H]2C(=O)N(C)C)n1 58596971 DCDFUVCYBAQSEG-SECBINFHSA-N 252.318 0.685 0 40 CCAB Cc1nc(NCc2ccnc(N(C)C)n2)nc(N(C)C)n1 95463004 JKRMBDNTHWHKGL-UHFFFAOYSA-N 288.359 0.714 0 40 CCAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C1CCCC1 59038315 SKJVRISNMIBDHX-NSHDSACASA-N 288.413 0.554 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C[C@H](O)CN2CCCNCC2)C1 64875877 JPILGRRLDKXMPE-RBSFLKMASA-N 269.433 0.621 0 40 CCAB O=C(Nc1cnc2ccccc2c1)[C@H]1C[C@@H](O)CN1 37020302 FXNHCKBVRCEUPV-DGCLKSJQSA-N 257.293 0.896 0 40 CCAB O=C(CN1CCC(O)CC1)NC(=O)Nc1ccccc1 12907393 KKJFRJAZFPZFHU-UHFFFAOYSA-N 277.324 0.791 0 40 CCAB O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cc[nH]n1 49449838 DRVVIXFQLDCZPZ-UHFFFAOYSA-N 269.268 0.567 0 40 CCAB O=C(O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 4207101 DFMRRKMOBGGDLK-VIFPVBQESA-N 280.305 0.685 0 40 CCAB O=C(NCCCn1cncn1)N(C[C@H]1CCOC1)C1CC1 65591770 PCWSACILLXBHIJ-GFCCVEGCSA-N 293.371 0.879 0 40 CCAB COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(C)C3)cc1 4854725 IMWDYKVGXCUQEN-GFCCVEGCSA-N 273.292 0.775 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCC(O)CC2)no1 16338531 QNRMELOCXDWCGL-VIFPVBQESA-N 253.302 0.767 0 40 CCAB CC[C@@H](NC(=O)N1CCN(CC(N)=O)CC1)C(C)C 71824453 JTFZXVIGYHPVFY-LLVKDONJSA-N 270.377 0.234 0 40 CCAB Cc1cc(C(=O)NC2CCN(CCC(=O)O)CC2)on1 71859372 HJPWPQWKIIJYTB-UHFFFAOYSA-N 281.312 0.652 0 40 CCAB CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(N)=O 69601113 ZYVHKTLLVRFTBF-WDEREUQCSA-N 253.346 0.337 0 40 CCAB Cc1ccc(OCc2nc(N)nc(N(C)C)n2)cn1 69740638 IVALBBMHYOZIFC-UHFFFAOYSA-N 260.301 0.802 0 40 CCAB CCN(CC)CCNCc1cnc(S)[nH]c1=O 22859025 JOFCAXAMLFYBGB-UHFFFAOYSA-N 256.375 0.490 0 40 CCAB CN(C)CC1(CNC(=O)N(C)CCO)CCCC1 97136863 WZAQUNWRJLXUNJ-UHFFFAOYSA-N 257.378 0.742 0 40 CCAB CO[C@H](CNc1ccc2nnnn2n1)C(C)(C)C 75063076 WCEJGGNINGKDGF-MRVPVSSYSA-N 250.306 0.992 0 40 CCAB Cc1cc(=O)n(CC(=O)Nc2nccs2)cn1 36703715 XZAAIIZTKIOGKF-UHFFFAOYSA-N 250.283 0.647 0 40 CCAB O=C(O)[C@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218002650 GATLREUHYQAQBE-KOLCDFICSA-N 290.724 0.949 0 40 CCAB CC(=O)N1CCC[C@H](c2cc(NCCO)nc(C)n2)C1 72386585 IPDOIMQEYXHZLQ-LBPRGKRZSA-N 278.356 0.915 0 40 CCAB O=C(O)c1cc(=O)n(-c2ccc(F)cc2)c(=O)[nH]1 222649071 UQTHPFUUBDNLBY-UHFFFAOYSA-N 250.185 0.363 0 40 CCAB CN1CCC(NC(=O)c2nnc3ccccc3n2)CC1 46087939 CBDIBHUTLKNMOA-UHFFFAOYSA-N 271.324 0.849 0 40 CCAB O=c1scnn1CCn1c(=O)oc2cccnc21 190673608 ZXNYWHKKDIJQOS-UHFFFAOYSA-N 264.266 0.308 0 40 CCAB CC(C)Nc1ncc(CN[C@@H](C(=O)O)[C@H](C)O)cn1 225694145 DNHDQYHOPYBCIV-WCBMZHEXSA-N 268.317 0.221 0 40 CCAB CN1CC[C@@H]2[C@@H](CCCN2C(=O)N[C@@H]2CCOC2)C1 195555420 XFRRJZDQAIFTJH-YNEHKIRRSA-N 267.373 0.901 0 40 CCAB Cc1cc(O)cc(=O)n1CC(=O)Nc1nccs1 96232822 MRDLZGYUEAFWOZ-UHFFFAOYSA-N 265.294 0.958 0 40 CCAB C[C@@H](NC(=O)c1ccc(O)cc1F)[C@H]1CN(C)CCO1 97100812 UQSDRRCCNSAYCN-NOZJJQNGSA-N 282.315 0.980 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1n2CCN1c1nccs1 96306449 UZXVBVDFPNSIJU-UHFFFAOYSA-N 290.308 0.032 0 40 CCAB Cn1nc(CNc2ncccn2)c2c1CN(CCO)CC2 96084255 DTKIOTQNWGXTPT-UHFFFAOYSA-N 288.355 0.173 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](N)c1cccc(F)c1 96525251 HCQIKEMAMRCNNE-MNOVXSKESA-N 261.318 0.621 0 40 CCAB Cc1cc(-c2cn(CCO)nc2[C@H]2CNCCO2)on1 257254018 KBGISMRAHCBIOI-GFCCVEGCSA-N 278.312 0.500 0 40 CCAB Cn1cnc(S(=O)(=O)NCC[C@H](O)C(C)(C)C)c1 96025954 MLYMAJBRPPBFBQ-VIFPVBQESA-N 275.374 0.496 0 40 CCAB CO[C@H](CNC(=O)c1cn(C)nn1)c1ccsc1 96120633 AVKVLPBQXMMBES-SNVBAGLBSA-N 266.326 0.994 0 40 CCAB CS(=O)(=O)N1CCC[C@](O)(COc2ccccc2)C1 585274413 KSOXAUCSRBPTON-CYBMUJFWSA-N 285.365 0.852 0 40 CCAB Cn1nccc1CNS(=O)(=O)N1CCCCC1 30595918 FSYJKEPPEOAFFN-UHFFFAOYSA-N 258.347 0.240 0 40 CCAB CNS(=O)(=O)[C@@H]1CCCN(C(=O)C2=CCCCO2)C1 73664677 YVAWQSCKVPOXOX-SNVBAGLBSA-N 288.369 0.221 0 40 CCAB COc1ccc(O[C@H](C)C(=O)N2CCNC(=O)CC2)cc1 59883605 VZBOQPCSRQSKAC-LLVKDONJSA-N 292.335 0.811 0 40 CCAB Cc1nc([C@H]2CCCN2C[C@H](O)Cn2cccn2)no1 75581853 BYQWERLXCIHIIJ-NWDGAFQWSA-N 277.328 0.773 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1cnc2cc[nH]c2c1 232320369 WSFHOKCYYTVJCZ-UHFFFAOYSA-N 262.118 0.817 0 40 CCAB O[C@H]1COC[C@]2(CCC[C@H](N3CCCCC3)[C@H]2O)C[C@H]1O 1547139887 LADSJWIJCJZJGY-NPJQDHAYSA-N 299.411 0.514 0 40 CCAB CNC(=O)Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1 12439992 RRJDHAQPXKRHCD-UHFFFAOYSA-N 292.320 0.372 0 40 CCAB CCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C 13215513 BYAXXWJFKUQAQC-UHFFFAOYSA-N 282.369 0.863 0 40 CCAB O=C1NCCN1C(=O)NC[C@@]1(O)CCc2ccccc21 206709382 LZSNSLZDJJCZKD-AWEZNQCLSA-N 275.308 0.555 0 40 CCAB COC(=O)[C@](C)(O)[C@H]1C[C@H](OC(C)C)OCC1=O 101697029 XEXIPMYISVSJSK-PTOFAABTSA-N 260.286 0.267 0 40 CCAB in-vitro C[C@H](C[C@@]12CCCN1C(=O)[C@@H]1CCCN1C2=O)OC(N)=O 35457222 LZRMGGWCVAVBJA-ISTVAULSSA-N 295.339 0.226 0 40 CCAB biogenic,in-vitro O=C1CS[C@H](c2cccnc2)N1CCN1CCOCC1 19898650 YFKHOOZCCQGMGC-CQSZACIVSA-N 293.392 0.988 0 40 CCAB COc1ccccc1CCC(=O)N1CCNC(=O)C1 8315648 SBVONDXYYJSZQR-UHFFFAOYSA-N 262.309 0.586 0 40 CCAB CCCCNS(=O)(=O)c1ccc(C(N)=O)cc1 9497661 LGUIHOANWBQEJD-UHFFFAOYSA-N 256.327 0.864 0 40 CCAB OC[C@@]12[C@@H]3[C@H]1[C@@H]1[C@@H]4[C@H]([C@@H]42)[C@@]3(Br)C12OCCO2 239562616 GKFSJWRNCCEHKK-QBQRYHDTSA-N 285.137 0.607 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1ccncc1 24690325 IPTCZJOIQPVBLR-LBPRGKRZSA-N 297.380 0.626 0 40 CCAB CCOC(=O)[C@]1(C(=O)O)NC(=O)C[C@H]1c1ccccc1 227796 OODJXCRRZYIVQQ-HZMBPMFUSA-N 277.276 0.677 0 40 CCAB CCCCNC(=O)CNS(=O)(=O)c1ccccc1 59381853 MIPALIIEBWGFMX-UHFFFAOYSA-N 270.354 0.881 0 40 CCAB COCc1cn([C@H]2CCN(C(=O)C3CC3)C2)nn1 1775965809 LBVIZCHYQJNXEE-NSHDSACASA-N 250.302 0.608 0 40 CCAB O=C1O[C@H]2C[C@H]1N(C(=O)/C=C/c1ccc3c(c1)OCO3)C2 101453027 YJQLRRJDECGQKU-OVXAFGJRSA-N 287.271 0.955 0 40 CCAB CSCC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 1572940 HGCNKOLVKRAVHD-NEPJUHHUSA-N 296.392 0.879 0 40 CCAB endogenous,in-man CC[C@](C)(CNC(=O)[C@@H](C)n1cncn1)N1CCOCC1 40515308 OEGAGDAYNNXLIR-TZMCWYRMSA-N 295.387 0.456 0 40 CCAB CCN(CC)CCCNC(=O)c1nccnc1C(=O)O 32106379 JFBDNENCNPSNKV-UHFFFAOYSA-N 280.328 0.637 0 40 CCAB CNc1c(N2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O 101697902 OPGWPBYFBRFZAC-UHFFFAOYSA-N 289.310 0.790 0 40 CCAB COc1cccc(-c2nnc(SCC(N)=O)n2N)c1 533019 XAKSXVXTMTZFIM-UHFFFAOYSA-N 279.325 0.245 0 40 CCAB Cc1ccc(C)c(OC[C@H](O)CN2CCNC(=O)C2)c1 33015099 GMXQAMWSSLDQBS-CYBMUJFWSA-N 278.352 0.475 0 40 CCAB CN(C(=O)c1cc(C2CC2)on1)[C@@H]1CCS(=O)(=O)C1 41452790 SPCXHGMSXKCFRR-SECBINFHSA-N 284.337 0.811 0 40 CCAB Cn1c(=O)c2c(ncn2CN2CCCCCC2)n(C)c1=O 530920 UJUCFEWIQZDVPC-UHFFFAOYSA-N 291.355 0.267 0 40 CCAB biogenic CCc1nc([C@@H]2CCCN2C(=O)[C@H]2CCC(=O)N2)no1 78881172 AYMAAQCBPXASRA-BDAKNGLRSA-N 278.312 0.574 0 40 CCAB N[C@H](CCSCc1ccccc1)C(=O)NCC(=O)O 1675890 AZESVJRWYRJDAN-LLVKDONJSA-N 282.365 0.838 0 40 CCAB Cc1ccccc1CC(=O)N1CC[C@H](S(N)(=O)=O)C1 95395534 FQJZQTFTDHDCFH-LBPRGKRZSA-N 282.365 0.427 0 40 CCAB COCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 10130010 DNJVXFSXTMUPNJ-ZJUUUORDSA-N 288.344 0.119 0 40 CCAB CCN(CC)c1nc(C)cc(C(=O)NCCO)n1 72240386 TTZUXUOGIBEMEL-UHFFFAOYSA-N 252.318 0.353 0 40 CCAB COc1ccc(CNc2ccc3nnnn3n2)cn1 12534793 NNOXTJSCYSTECO-UHFFFAOYSA-N 257.257 0.535 0 40 CCAB COCCc1noc(CN2CCN(C[C@H](C)O)[C@H](C)C2)n1 106868186 AXPSOBBUXGFSPC-NEPJUHHUSA-N 298.387 0.145 0 40 CCAB COC(=O)NC(=O)CN1CCN(c2ccc(F)cc2)CC1 35336476 IVTUPQYSAJTVBP-UHFFFAOYSA-N 295.314 0.830 0 40 CCAB CNC(=O)CCc1ccc(S(=O)(=O)NC)cc1 58156348 CDLGNEQFGISGLZ-UHFFFAOYSA-N 256.327 0.273 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13CCCC[C@@]53[C@H]42 104287649 KERNAUZBQLYRHV-UHEPNIEASA-N 271.320 0.510 0 40 CCAB CO[C@@H](C(=O)NC[C@H]1CN(C)CCO1)c1ccccc1 58307828 KWJJGWWKLCUKSH-UONOGXRCSA-N 278.352 0.821 0 40 CCAB COc1ccc(CNC(=O)CCC(=O)O)cc1O 11993552 CVUOCLDCHRNGQW-UHFFFAOYSA-N 253.254 0.882 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)c2ccsc2)CC1 37171349 UGVYUMAMUFKLAW-UHFFFAOYSA-N 288.394 0.856 0 40 CCAB C[C@H](NC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)N(C)C 46828897 OHFVOFYUFCZRHA-VIFPVBQESA-N 289.335 0.778 0 40 CCAB CCc1ccc(S(=O)(=O)N2CCC[C@H]2C(N)=O)s1 48665545 HPTBYCYXLWWZHF-VIFPVBQESA-N 288.394 0.949 0 40 CCAB CC(C)(C)OC(=O)NC[C@H]1CCCN(CC(N)=O)C1 49078107 HHECYZVBTWRMPD-SNVBAGLBSA-N 271.361 0.708 0 40 CCAB CC[C@H](C)NC(=O)CN1C[C@H](C(N)=O)Oc2ccccc21 9336417 RZIBFVARLRSQMH-GXFFZTMASA-N 291.351 0.654 0 40 CCAB C[C@H](NC(=O)Nc1cnn(CC(N)=O)c1)[C@@H]1CCCO1 65430208 UOXKBRHYOQMYQI-WPRPVWTQSA-N 281.316 0.057 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1Cc1ccc(C(=O)O)o1 4629009 SVGLNGCETOMVKN-UHFFFAOYSA-N 250.210 0.254 0 40 CCAB CCNC(=O)CNC(=O)CSc1nc2ccccc2[nH]1 7221607 NEQBKSDQDVLTHI-UHFFFAOYSA-N 292.364 0.907 0 40 CCAB COC(=O)[C@H](NC(=O)N1CCN(C)CC1)C(C)C 15996680 WLKPNPXDNZHFRR-SNVBAGLBSA-N 257.334 0.141 0 40 CCAB CCOC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@@H]1c1ccco1 408731924 QVLBMLYUOSLYTR-SNVBAGLBSA-N 294.267 0.898 0 40 CCAB O=C(CN1CCC[C@@H]1Cn1cncn1)Nc1ccncc1 69512577 BVJTULLRIDUWGF-CYBMUJFWSA-N 286.339 0.776 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)N[C@H](C(N)=O)C(C)C)c1 69654828 CEDRYTWVVLJWKB-LBPRGKRZSA-N 298.364 0.677 0 40 CCAB CCc1nnc(CN2CCCC[C@]2(C)C(N)=O)o1 97374713 POHYFRXBYACPTM-GFCCVEGCSA-N 252.318 0.862 0 40 CCAB COc1cccc(/C=C/C(=O)N[C@H]2CCC(=O)NC2=O)c1 89754179 WBCIRGHRWSOFSX-PZBABLGHSA-N 288.303 0.630 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)c1ccc(-n2ccnc2)nn1 89938587 ODHZSSGXQAVRGD-LLVKDONJSA-N 286.339 0.438 0 40 CCAB Cc1cc(C(=O)N2CCN(C[C@H](C)O)CC2)no1 75602826 KLTTUUUREJDEJC-VIFPVBQESA-N 253.302 0.122 0 40 CCAB CN1C[C@@H]2CC[C@H](CC1=O)N2Cc1cn[nH]c1C(=O)O 67982220 INORAUKOWMMYFD-ZJUUUORDSA-N 278.312 0.303 0 40 CCAB O=C(O)Cn1cc(C(=O)NC2CCCCC2)ccc1=O 35605698 QKYFZYCCDPTONO-UHFFFAOYSA-N 278.308 0.995 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1Cc1nccn1C 72368046 JJCDULBTGPFNBC-LBPRGKRZSA-N 279.388 0.061 0 40 CCAB COC[C@@](C)(O)CNC(=O)C(=O)Nc1ccc(OC)cc1 70643990 HVVQSZKVHQZNQF-AWEZNQCLSA-N 296.323 0.147 0 40 CCAB CCN(C(C)=O)[C@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 79417935 UWKMDBAWZMAOSO-RYUDHWBXSA-N 255.362 0.439 0 40 CCAB COc1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1 72379450 QMGAKSCWBDELEN-CQSZACIVSA-N 278.308 0.412 0 40 CCAB CC(C)(C)[C@@H](O)CCNC(=O)C(=O)NC[C@H]1CCCO1 75157842 WYHOXMOASBCPKB-MNOVXSKESA-N 286.372 0.195 0 40 CCAB COc1ccc([C@@H]2N[C@H](C(=O)O)C[C@@H]3NC=N[C@@H]32)cc1 222245351 DDBKZVFOZINLEB-CYDGBPFRSA-N 275.308 0.552 0 40 CCAB CN(C(=O)N[C@@]1(C(=O)O)CCOC1)C1CCCC1 85861865 WQDANKDLBUWYHV-LBPRGKRZSA-N 256.302 0.814 0 40 CCAB CNC(=O)[C@@H]1CCO[C@@H]2CCN(C3CCOCC3)C[C@@H]21 96043468 HLBIDKIGQCESKL-MGPQQGTHSA-N 282.384 0.638 0 40 CCAB NC(=O)N1CCc2ncc(CNC(=O)C3CCC3)n2CC1 96197069 NVLVPCGCNAKDEE-UHFFFAOYSA-N 291.355 0.236 0 40 CCAB CC(C)(O)CNC(=O)C(=O)Nc1cccc(F)c1 96413575 WHYDZSLUQYHAOB-UHFFFAOYSA-N 254.261 0.651 0 40 CCAB CCCS(=O)(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96182467 FJKKCVZUFBRFJU-TXEJJXNPSA-N 296.396 0.584 0 40 CCAB COC[C@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21 247815289 AUIWCZLUKMSWDM-SNVBAGLBSA-N 271.342 0.378 0 40 CCAB Cc1nc(O)cc([C@H]2COCCN2Cc2c[nH]cn2)n1 257230869 GEGIBIWGKZOLHT-GFCCVEGCSA-N 275.312 0.787 0 40 CCAB CC(=O)N1CCNC[C@H]1C(=O)NCCc1ccc(F)cc1 257200320 ACVZSIMKKCYBKW-AWEZNQCLSA-N 293.342 0.305 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)NCc1cccs1 298135234 JYJCUFFVNLJBKK-LLVKDONJSA-N 295.408 0.965 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)/C=C/c1ccco1 88375379 HNVGYUHYRPTEQY-HMDXOVGESA-N 251.238 0.605 0 40 CCAB Cc1c(C(=O)O)cnn1-c1nc2c(c(=O)[nH]1)CCCC2 11729677 RPNZSPFGJGPTRZ-UHFFFAOYSA-N 274.280 0.841 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)Nc1ccc2c(c1)OCCO2 10326445 LMYLXJHGUQLZLG-SECBINFHSA-N 294.307 0.547 0 40 CCAB c1cc(N2CCN(c3nccn4nccc34)CC2)ncn1 1889138832 UGGXAIDALHIUSO-UHFFFAOYSA-N 281.323 0.846 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCOCC1 102246023 CDHBARZVCPOXLR-ZDEQEGDKSA-N 276.336 0.126 0 40 CCAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCOCC1 6175197 DQFBBZVCLRQAAY-NSHDSACASA-N 298.364 0.212 0 40 CCAB CN1CCN(C(=O)c2cccc(OCC(=O)O)c2)CC1 20229373 VFFIPSXECIFYQX-UHFFFAOYSA-N 278.308 0.538 0 40 CCAB CCONC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102425340 XJTIDUGNRFVKDH-IUCAKERBSA-N 252.270 0.005 0 40 CCAB COC(=O)CSc1nnc(-c2ccc(OC)cc2)n1N 530184 QYBXIWAFWGSYMG-UHFFFAOYSA-N 294.336 0.933 0 40 CCAB CC(C)(CO)NC(=O)c1nc(-c2ccncc2)no1 12390628 AIFIFXBTAHUZKF-UHFFFAOYSA-N 262.269 0.632 0 40 CCAB Cc1ccccc1-n1nnnc1S[C@H](C)C(N)=O 12569179 QTKCQMBLFSQLOF-MRVPVSSYSA-N 263.326 0.937 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)Cn1ccccc1=O 42534971 QLHIUGSLVQOEOZ-NSHDSACASA-N 260.297 0.250 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1O[C@H]3CC[C@@H]1[C@H]32 3852278 IEWWQULPTGLREI-WRWGMCAJSA-N 271.276 0.663 0 40 CCAB CCOC(=O)N1CCN(C(=O)CCCC(=O)O)CC1 4784791 SMQIQGLUGXMWQT-UHFFFAOYSA-N 272.301 0.542 0 40 CCAB O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCOCC1 7062121 ZVWBFTOXOOVTHZ-UHFFFAOYSA-N 290.241 0.726 0 40 CCAB CCN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1 106524866 HCCOMQIAASWHSJ-CYDGBPFRSA-N 278.352 0.673 0 40 CCAB CN1N=C(C(=O)Nc2nc(C(F)(F)F)n[nH]2)CCC1=O 43751419 RFUXIWIZJWUXAS-UHFFFAOYSA-N 290.205 0.370 0 40 CCAB COC(=O)[C@@H](CC(C)C)NC(=O)C1=NN(C)C(=O)CC1 35174746 VIWWFWUNSXBSJK-SNVBAGLBSA-N 283.328 0.299 0 40 CCAB O=C(O)[C@@H]1[C@H]2C[C@@H]2CN1S(=O)(=O)c1ccc(F)cc1 108008010 BNUDSGMYXYNNMY-GGVZMXCHSA-N 285.296 0.919 0 40 CCAB CS(=O)(=O)N1CCC(CNC(=O)c2ccncc2)CC1 43979409 VCIXGKCQWDJZGN-UHFFFAOYSA-N 297.380 0.483 0 40 CCAB CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)O1 59091544 MJDHNUNTWAOQPO-HBNTYKKESA-N 260.242 0.159 0 40 CCAB COC[C@H](C)NC(=O)c1ccc(NS(C)(=O)=O)cc1 27473403 PUGLYGBOZRJBLD-VIFPVBQESA-N 286.353 0.823 0 40 CCAB CNC(=O)[C@H](C)S(=O)(=O)c1cccc(OC)c1 44947686 VRQXZKDYVNLSGB-QMMMGPOBSA-N 257.311 0.603 0 40 CCAB CC(=O)NCC(=O)OCC(=O)Nc1ccc(C(C)=O)cc1 3303139 WLWAKHVTQODTJV-UHFFFAOYSA-N 292.291 0.507 0 40 CCAB Cc1cccc(NC(=O)CN(C)CC(=O)NC(C)C)n1 58423948 YEKGWXLHLSCYSO-UHFFFAOYSA-N 278.356 0.785 0 40 CCAB O=C(Nc1nncs1)[C@@H]1CC(=O)N(C2CC2)C1 29641182 QYVOLQNYLFRNQP-ZCFIWIBFSA-N 252.299 0.488 0 40 CCAB CCOC(=O)CN(CC)C(=O)[C@H]1CC(=O)N(C(C)C)C1 38015896 NQOZUHJKBNIZCJ-NSHDSACASA-N 284.356 0.655 0 40 CCAB O=C(CCN1C(=O)CCC1=O)NCc1ccccc1F 12919731 SMTQRWIHIDQVTG-UHFFFAOYSA-N 278.283 0.981 0 40 CCAB CCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C 13769215 FMYPGPQXZHKDFW-UHFFFAOYSA-N 265.317 0.655 0 40 CCAB Cc1nc(C(=O)NCC(=O)NC2CC2)c2n1CCCC2 81114602 IPWCSCZGRBASBV-UHFFFAOYSA-N 276.340 0.536 0 40 CCAB O=C1CN(CC(=O)N2CCC[C@@H]2c2cccs2)CCN1 16389051 GTRVOGOVJSUACJ-LLVKDONJSA-N 293.392 0.843 0 40 CCAB CC(C)Cc1nc(Cn2cnc3c(cnn3C)c2=O)no1 71907979 MCLTXRDWTSDVJM-UHFFFAOYSA-N 288.311 0.760 0 40 CCAB NC(=O)CN1CCCN(C(=O)C=C2CCCCC2)CC1 69538882 BXBRJKQPCXPKCB-UHFFFAOYSA-N 279.384 0.897 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@](C)(CO)C2)n(C)n1 84101863 MCLDKQLEJZBJFO-AWEZNQCLSA-N 280.372 0.761 0 40 CCAB C[C@@H]1CN(CCCO)CCN1Cc1nccn1C 72267411 NASPXJICANGURO-GFCCVEGCSA-N 252.362 0.309 0 40 CCAB CC(=O)N(C)C1CCN(C(=O)Nc2cn[nH]c2)CC1 95956815 YCPMEFYPWPGCID-UHFFFAOYSA-N 265.317 0.884 0 40 CCAB Cc1n[nH]cc1CNC(=O)Nc1ccc(=O)n(C)c1 95955753 FVGQJXIXXTYKEJ-UHFFFAOYSA-N 261.285 0.739 0 40 CCAB CCCC(=O)N1CCC[C@@H](C(=O)NCC[C@H](C)O)C1 89949361 APRHCPOXMVVKAF-NWDGAFQWSA-N 270.373 0.912 0 40 CCAB O=C(O)c1ccc(S(=O)(=O)NCc2cccnc2)o1 20593459 RBGBQJMDGHJHMT-UHFFFAOYSA-N 282.277 0.851 0 40 CCAB COC(=O)c1cn(C)nc1I 408717882 ZLYOYYFLZIJDJN-UHFFFAOYSA-N 266.038 0.811 0 40 CCAB COc1cc(CNCCC(=O)O)ccc1OCC(=O)O 62716921 SADCCAHMCHPKFK-UHFFFAOYSA-N 283.280 0.723 0 40 CCAB O=C(NCCN1CCCC1)c1ccc(-n2cnnn2)cc1 35313978 CULLLBWDQKPHFP-UHFFFAOYSA-N 286.339 0.488 0 40 CCAB COC(=O)[C@H]1[C@H](O)CCCN1Cc1ccccn1 189579586 BKGCIMJXWPYLFO-VXGBXAGGSA-N 250.298 0.580 0 40 CCAB COCC(=O)N[C@H](C(=O)N[C@H]1CC=CCC1)C(C)C 78122199 UATOZVJLWITIRD-AAEUAGOBSA-N 268.357 0.999 0 40 CCAB C[C@@H]1Oc2ccc(NC(=O)[C@@H]3CCC(=O)N3)cc2NC1=O 30561148 MXOZONGTPUIFFC-CBAPKCEASA-N 289.291 0.623 0 40 CCAB CC(=O)S[C@H]1CCN(C(=O)C(C)C)[C@H]1C(=O)O 71619275 NKZXHELREXGVSS-DTWKUNHWSA-N 259.327 0.976 0 40 CCAB Cc1cc(N2CCO[C@H](c3cc(CO)[nH]n3)C2)ncn1 72385514 BVHKFJLTOACWMX-LBPRGKRZSA-N 275.312 0.578 0 40 CCAB CS(=O)(=O)N1CCC(Cc2cccnn2)CC1 72381727 ZQSKXULISOAIPN-UHFFFAOYSA-N 255.343 0.691 0 40 CCAB C[C@@H](NS(=O)(=O)c1cnn(C(C)(C)C)c1)C(=O)O 72226257 TXZNHOJGBIJQIJ-SSDOTTSWSA-N 275.330 0.390 0 40 CCAB COC(=O)c1c(C)n[nH]c1NC(=O)[C@H]1[C@H](C(=O)O)C1(C)C 71284024 XHKRSHHXIGAQOI-HTQZYQBOSA-N 295.295 0.800 0 40 CCAB C[C@H]1CN([C@@H](C)C(=O)Nc2sccc2C(N)=O)CCO1 25837481 AMYPAUCCMXVTTC-IUCAKERBSA-N 297.380 0.895 0 40 CCAB CC(C)(C)C(=O)Nc1ccn(CCS(C)(=O)=O)n1 78028691 OXJUQAHXUGQYFD-UHFFFAOYSA-N 273.358 0.912 0 40 CCAB CC(C)c1noc(N2CCC[C@H](NS(C)(=O)=O)C2)n1 131440272 XKWAIVXOMGMLQU-VIFPVBQESA-N 288.373 0.711 0 40 CCAB O=C(Cc1ccc(F)cc1)N[C@@]1(C(=O)O)CCOC1 85852549 OUWRVZOPTQNKFL-ZDUSSCGKSA-N 267.256 0.728 0 40 CCAB CCCS(=O)(=O)NCc1nccc(N2CCCC2)n1 224156132 PTCFFUSRDIZWMO-UHFFFAOYSA-N 284.385 0.906 0 40 CCAB Cc1nn(C)c2cnn(CC(=O)N3CCSCC3)c12 40714593 AJGHJFNNPCPMGA-UHFFFAOYSA-N 279.369 0.654 0 40 CCAB O=C(Cc1ccoc1)N[C@H](CO)CN1CCCCC1 330614705 TXUUESLINDPKDQ-ZDUSSCGKSA-N 266.341 0.785 0 40 CCAB CN1C=C(C(=O)O)C(C(F)(F)F)=NS1(=O)=O 96516561 UHIDOGBDYJMNCT-UHFFFAOYSA-N 258.177 0.148 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@@H]32)cc1 96081151 WTJWPJQYWHVKPF-NEPJUHHUSA-N 280.349 0.647 0 40 CCAB COCC(=O)N1C[C@@H]2COC[C@]2(COc2cccnc2)C1 96108848 YYBBDXBYMXLHMO-DOMZBBRYSA-N 292.335 0.582 0 40 CCAB CN1CCOC[C@@]2(CCCN(C(=O)c3ccnnc3)C2)C1 96100168 FSCLMZUBVRLXMQ-HNNXBMFYSA-N 290.367 0.661 0 40 CCAB O=C1C[C@@H](N2CCOCC2)C(=O)N1c1ccccc1F 96255501 LLIDTWUGEOJFPJ-GFCCVEGCSA-N 278.283 0.790 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2ccoc2C)Cc2ccnn21 248007769 HRWRPKWIFGBFIL-LBPRGKRZSA-N 288.307 0.728 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@H](c3ccnc(O)n3)C2)cn1 257256007 KJSBTIUUQUQTTF-SNVBAGLBSA-N 287.323 0.936 0 40 CCAB Cc1nc([C@]2(C)CCCNC2)nc2c1CC(=O)N2C 257336086 YNBZKDWQSPSPNA-CQSZACIVSA-N 260.341 0.945 0 40 CCAB COC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1 259337347 GXAFXNSTKWXIPC-SNVBAGLBSA-N 277.276 0.937 0 40 CCAB CN(C)c1ccc([C@H](O)CNC(=O)C(=O)NC2CC2)cc1 90611890 QSXKCHZZUBOLNG-CYBMUJFWSA-N 291.351 0.181 0 40 CCAB COCc1nnc2n1CCN(Cc1cc(C)[nH]n1)[C@H](C)C2 585096843 BQCDGNWJEGMIIG-LLVKDONJSA-N 290.371 0.903 0 40 CCAB CCO[C@@H]1CCCN(C(=O)[C@H](C)S(C)(=O)=O)C1 67522223 QHZPLAZRXBDJTA-VHSXEESVSA-N 263.359 0.447 0 40 CCAB Cc1cnn(CC(=O)NCCNc2ccccn2)c1 72294077 VBCRNPROSLJLCN-UHFFFAOYSA-N 259.313 0.815 0 40 CCAB Cc1n[nH]c([C@H]2CN(CCCc3cnn(C)c3)CCO2)n1 76048380 MLYNBUQMMLXDNL-CYBMUJFWSA-N 290.371 0.853 0 40 CCAB CNC(=O)[C@@H]1CCCN1C(=O)CC(C)(C)CC(=O)O 61827106 QZOMOXMXSWFGEJ-VIFPVBQESA-N 270.329 0.614 0 40 CCAB O=C(c1ccc(Br)cn1)N1CC(CO)C1 84987123 XWCKPAGNWAYCMH-UHFFFAOYSA-N 271.114 0.908 0 40 CCAB O=C(NC[C@]1(O)CCSC1)c1[nH]nc2c1CCCC2 82965973 VTANUIRKVAQJCK-CYBMUJFWSA-N 281.381 0.886 0 40 CCAB CCOC(=O)CCS(=O)(=O)CCC(=O)OCC 1586457 IKKBIEICVVEXON-UHFFFAOYSA-N 266.315 0.308 0 40 CCAB Cc1cccc(S(=O)(=O)N2CC(Cn3ccnn3)C2)c1 1775966104 PLVZDGGYRYJCTK-UHFFFAOYSA-N 292.364 0.907 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@@]2(C)O[C@@H]1C(=O)C21CC1 5812517 FCSWUOPCGHYPLE-QPUJVOFHSA-N 266.249 0.149 0 40 CCAB NC(=O)NC(=O)c1nc2ccc3nsnc3c2nc1O 16430939 RQTVFFPDCAPEBA-UHFFFAOYSA-N 290.264 0.149 0 40 CCAB Cc1cc(C)n([C@H](C)CNC(=O)Cn2cncn2)n1 19573206 BTHNRCBBILROPK-LLVKDONJSA-N 262.317 0.469 0 40 CCAB Cc1cccnc1CN1[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H]1CO 643552007 ZQNQENJONDKHBP-BARDWOONSA-N 280.368 0.313 0 40 CCAB CN(C)c1nc(CNC(=O)C(C)(C)C)nc(N(C)C)n1 575606635 JXDBMLUSOUTGFN-UHFFFAOYSA-N 280.376 0.666 0 40 CCAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CC(N)=O)C1=O 22278232 ZGFWABLSWUVCQW-OAHLLOKOSA-N 289.335 0.965 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(CC2(O)CCCCC2)CCO1 2037684452 NFCRVGRYCZINPG-CQSZACIVSA-N 284.400 0.861 0 40 CCAB O=C(c1cncnc1)N1CC[C@H]2C[C@]21C(=O)NC1CCC1 2056225385 PMHNJSONVCSQEW-XHDPSFHLSA-N 286.335 0.750 0 40 CCAB O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1ccn[nH]1 225804723 LRNXPVOEJZIRHZ-UHFFFAOYSA-N 286.251 0.078 0 40 CCAB C[C@@H](C(N)=O)N1CCN(Cc2cn3ccccc3n2)CC1 40477489 BPTGMNNSZKRZSQ-LBPRGKRZSA-N 287.367 0.326 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)N(C)CC(N)=O 41346735 DOGQAUFSTLFWRA-UHFFFAOYSA-N 260.290 0.240 0 40 CCAB CSC[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 503532 USRGHFAWGAAXFO-JTQLQIEISA-N 275.395 0.997 0 40 CCAB CCN1CCN(CCNC(=O)c2cc(C3CC3)[nH]n2)CC1 42592567 UNPUUAYFRNSKKV-UHFFFAOYSA-N 291.399 0.654 0 40 CCAB CCc1nnc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)s1 4124267 JIMSLFNYBGDRMJ-OVLTXKMTSA-N 295.320 0.693 0 40 CCAB CC[C@H](N[C@@H]1CCN(C(=O)C2CC2)C[C@H]1CC)C(N)=O 84736206 CQJSZLUNOZZBAS-KGYLQXTDSA-N 281.400 0.877 0 40 CCAB O=C1NC2(CCNCC2)C(=O)N1CCc1ccccc1 26478768 VRWPUAJAAHBUMZ-UHFFFAOYSA-N 273.336 0.903 0 40 CCAB CC1(C)Oc2cc(S(N)(=O)=O)ccc2NC1=O 57280373 NJCKDPZBUQKCAK-UHFFFAOYSA-N 256.283 0.444 0 40 CCAB O=C(O)[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1 62119723 JVDVDNNZPHRWQF-SECBINFHSA-N 255.295 0.782 0 40 CCAB C[C@H](Sc1nc2sccc2c(=O)n1C)C(N)=O 36796629 RSHUFCLAKUSOPW-YFKPBYRVSA-N 269.351 0.961 0 40 CCAB CCNC(=O)CNCc1cc2ccccc2[nH]c1=O 36780263 VPMDCKYJJGHYSZ-UHFFFAOYSA-N 259.309 0.754 0 40 CCAB COc1ccccc1S(=O)(=O)NC(C)(C)CN 63020690 CFXSNPTXEOPYLV-UHFFFAOYSA-N 258.343 0.711 0 40 CCAB O=c1c2ccccc2cnn1Cc1nnnn1C1CC1 29360407 NJLMDAGABFZUHB-UHFFFAOYSA-N 268.280 0.766 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 46217925 BQSMDFVWQDRGPU-SNVBAGLBSA-N 282.340 0.313 0 40 CCAB Cn1nc2c(c1NC(=O)[C@@H]1CCS(=O)(=O)C1)CCC2 48324864 LZAVELJNZIKJEG-MRVPVSSYSA-N 283.353 0.282 0 40 CCAB Cn1cncc1CN1CCC2(CC(NS(C)(=O)=O)C2)C1 108532798 IUQYUQFZUZZWJO-UHFFFAOYSA-N 298.412 0.324 0 40 CCAB CCN1C[C@@H](C(=O)NCCN2CCC(C)CC2)CC1=O 46957655 GTALYUIGOFFHNB-ZDUSSCGKSA-N 281.400 0.703 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)CNc2ccccc2)C1 37394823 ATYZXGDULYONOF-NSHDSACASA-N 261.325 0.822 0 40 CCAB Cc1cc(NC(=O)CN2CCc3[nH]ncc3C2)no1 118854178 JFKVDTQLIMNQQZ-UHFFFAOYSA-N 261.285 0.703 0 40 CCAB CC(=O)N1CC(=O)N/C(=C/c2ccc(F)cc2)C1=O 5383058 ZLUIDDQIIJLFQP-IZZDOVSWSA-N 262.240 0.672 0 40 CCAB Cn1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)n1 14122556 VUAKLVGQUINVLK-UHFFFAOYSA-N 299.290 0.062 0 40 CCAB C[C@@H](Nc1nn(C)c(=O)n(C)c1=O)c1ccc(F)cc1 9377891 BCFLRDNQAJIVJY-MRVPVSSYSA-N 278.287 0.791 0 40 CCAB NC(=O)C1CCN(C(=O)NCc2ccccn2)CC1 89883733 KOJFKBZQXHTDQR-UHFFFAOYSA-N 262.313 0.489 0 40 CCAB Cn1c(Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 8462666 MWEWOLBEZGMIKU-UHFFFAOYSA-N 271.280 0.704 0 40 CCAB CO[C@H](CNC(=O)N[C@@H]1CCCNC1=O)c1ccccc1 69600588 BORJJIVPWIXTOJ-CHWSQXEVSA-N 291.351 0.952 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CC[C@H]1CCCCO1 88374938 PWYGWBICOFMDPZ-MNOVXSKESA-N 271.313 0.648 0 40 CCAB COC(=O)[C@@H](OC(=O)[C@H]1CCC(=O)NC1)C(C)C 95954565 MFBLODCXSDBNIO-WPRPVWTQSA-N 257.286 0.253 0 40 CCAB CCOC[C@@H]1CCN(C)C2(C1)CN(C(=O)c1cc[nH]n1)C2 306135282 OMLXCSIRGWUFOR-GFCCVEGCSA-N 292.383 0.983 0 40 CCAB Nc1cc(C(=O)NCC(=O)NC2CC2)ccc1F 36782130 YORKAZOTHDYTOF-UHFFFAOYSA-N 251.261 0.416 0 40 CCAB CC(C)[C@@H](NS(=O)(=O)c1cccc(N)c1)C(=O)O 72206374 WMURSLRHKOXCLM-SNVBAGLBSA-N 272.326 0.656 0 40 CCAB O=C(Cn1nc(-n2cccn2)ccc1=O)NC1CCCC1 70644127 HXHOFXZHQSMWFF-UHFFFAOYSA-N 287.323 0.488 0 40 CCAB CCN1C2=NCCN2S(=O)(=O)c2ccccc21 31772154 SIBKSTKDADTZSR-UHFFFAOYSA-N 251.311 0.887 0 40 CCAB CN1CCC[C@@H](c2cnc(C(=O)N3CCOCC3)cn2)C1 72360420 MKZAEKJODRDLSB-GFCCVEGCSA-N 290.367 0.758 0 40 CCAB NC(=O)Cn1c(=O)nc(N)c2c3c(sc21)CCC3 71282185 KXGXUGKIXCQZNB-UHFFFAOYSA-N 264.310 0.014 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1 218562157 FZMZECCPMXHUAZ-NTZNESFSSA-N 283.349 0.542 0 40 CCAB Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CNC(=O)C1 75158343 ZOOGZZDFGZTRNQ-MRVPVSSYSA-N 288.756 0.815 0 40 CCAB O=C1Nc2ccccc2S(=O)(=O)N2CCC[C@H]12 72389368 OSMFHCKRJATAID-SECBINFHSA-N 252.295 0.792 0 40 CCAB CN1CCC[C@@H]1c1cncc(C(=O)N2CCOCC2)n1 72387020 VYWGHBFUCYFCHV-CYBMUJFWSA-N 276.340 0.716 0 40 CCAB S=C(NCCN1CCOCC1)Nc1ncccn1 225177744 QJTHIGPMBTUQJB-UHFFFAOYSA-N 267.358 0.095 0 40 CCAB Cc1cc(N2C(=O)[C@H](C)NC2=S)ccc1-n1cnnn1 48434039 JFDKNTKAADJSNV-QMMMGPOBSA-N 288.336 0.580 0 40 CCAB Cc1cnc(C(=O)N2CC[C@@H](Oc3cnccn3)C2)cn1 225795876 OPAMTPXYMLWIIJ-LLVKDONJSA-N 285.307 0.869 0 40 CCAB CN([C@@H]1CCN(CC(F)(F)F)C1=O)S(C)(=O)=O 95395811 KSSRFVYRNYYKQE-ZCFIWIBFSA-N 274.264 0.041 0 40 CCAB NC(=O)COc1coc(CN2CCCCCC2)cc1=O 95478019 LMCGQGBCVBGWAZ-UHFFFAOYSA-N 280.324 0.880 0 40 CCAB O=C(c1cnccn1)N1C[C@@H]2CN(CC3CC3)C[C@@H]2C1 96053975 JJOGWNCKCPZRAX-BETUJISGSA-N 272.352 0.890 0 40 CCAB CN1CCO[C@@]2(COCCN(C(=O)c3cccnc3)C2)C1 96228930 ADGNRRMZJAXDGL-HNNXBMFYSA-N 291.351 0.255 0 40 CCAB CN1C[C@]2(COCCN(Cc3cccs3)C2)OCC1=O 96241185 NODKQKGDMUKCAX-AWEZNQCLSA-N 296.392 0.808 0 40 CCAB CS(=O)(=O)N[C@@H]1c2cccc(F)c2[C@@H]2CNC[C@H]12 96062564 MXZSTSYBUQFXBQ-VDDIYKPWSA-N 270.329 0.733 0 40 CCAB CC1(C)CN(S(=O)(=O)N2CCCC2)CC[S@@]1=O 96475489 PWVBBQRAFKAVMM-MRXNPFEDSA-N 280.415 0.170 0 40 CCAB CCOCC(=O)N1CC2(C[C@H](OCC)CCO2)C1 248288822 INOJMCHJWTUNLB-LLVKDONJSA-N 257.330 0.819 0 40 CCAB CC(=O)N[C@H]1CCN(Cc2csc(C)n2)CC[C@@H]1O 257318228 VNAHTONRMUHOPL-STQMWFEESA-N 283.397 0.913 0 40 CCAB O=C(NCCc1ccoc1)C(=O)NCc1ccco1 96355065 LHMVPWKPEIXPJR-UHFFFAOYSA-N 262.265 0.848 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)C(=O)CCn2cccc2)[C@@H]1O 585287212 UPNHAXPMYBNENI-BZPMIXESSA-N 282.340 0.111 0 40 CCAB CN1CCN(C2CCN(C[C@@H](O)C(F)(F)F)CC2)C1=O 1776001314 LDGCOYHMFNMSHG-SNVBAGLBSA-N 295.305 0.741 0 40 CCAB CN(CCS(C)(=O)=O)C(=O)[C@@H](N)Cc1ccccc1 94301305 GSCCBDGHIIKHBD-LBPRGKRZSA-N 284.381 0.059 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)NCCc2cccnc2)C1 95948062 SVRLKDYORDPMCU-CQSZACIVSA-N 275.352 0.999 0 40 CCAB O=C(CCn1cccn1)N[C@H]1CCCCNC1=O 42479367 XZJSJSQXZDGDLU-JTQLQIEISA-N 250.302 0.058 0 40 CCAB CCNC(=O)NCC1(N2CCSCC2)CCOCC1 1888849724 WJUJXXWQZVEFKI-UHFFFAOYSA-N 287.429 0.904 0 40 CCAB CC[C@](C)(CNS(C)(=O)=O)N1CCOCC1 42169076 JSJQKICEYFYWSA-SNVBAGLBSA-N 250.364 0.037 0 40 CCAB Cc1ccc(S(=O)(=O)NCC(=O)O)cc1C(=O)O 11804509 ZRXKSYFHTIDGMX-UHFFFAOYSA-N 273.266 0.056 0 40 CCAB CN1C(=O)c2ccc(N3C[C@H](C(=O)O)CC3=O)cc2C1=O 19388261 PYBCOAMFUMOOPA-SSDOTTSWSA-N 288.259 0.350 0 40 CCAB COC[C@H](C)NC(=O)C(=O)Nc1ccc(N(C)C)cc1 10017415 HXEMJTZZTZBBJQ-JTQLQIEISA-N 279.340 0.842 0 40 CCAB Cn1ncnc1CN1CC(Cn2cc(Cl)cn2)C1 1848734906 GIWMINUUEBHZGI-UHFFFAOYSA-N 266.736 0.797 0 40 CCAB CNC(=O)Cn1c(S(C)(=O)=O)nc2ccccc21 20959575 FCUAVXTUYZFHFA-UHFFFAOYSA-N 267.310 0.186 0 40 CCAB CCc1cccc(S(=O)(=O)N2CCO[C@@H](C(=O)O)C2)c1 575999080 SSYOLLDANPVYOE-GFCCVEGCSA-N 299.348 0.723 0 40 CCAB CC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1 4092845 XGENSLWVQPEOBM-SUDMAZQFSA-N 281.308 0.129 0 40 CCAB CCOC(=O)C(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1 5220714 NZJTYGYCRRZTMM-JTQLQIEISA-N 294.282 0.610 0 40 CCAB CCn1cnc2c(N3C[C@@H]4CNC[C@@H]4C3)ncnc21 624501196 IIXVRLWRJQJJJZ-AOOOYVTPSA-N 258.329 0.502 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)C3CC(F)(F)C3)C[C@@H]21 341705934 LBXORTDOXRYJRQ-QWRGUYRKSA-N 274.311 0.963 0 40 CCAB CC(C)N1C(=O)C[C@H](NC(=O)C2CC=CC2)C1=O 102688177 RWMPSUWIIJPPEW-JTQLQIEISA-N 250.298 0.605 0 40 CCAB C[C@@H](C(=O)N1CCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 32945320 WPTRIEKOGPSJFZ-SDDRHHMPSA-N 276.336 0.949 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N1CCN(C(=O)N(C)C)CC1 102942088 SZTRNLQHIYBCSF-UHFFFAOYSA-N 293.371 0.395 0 40 CCAB COC[C@H](C)NC(=O)CSc1nc(C)cc(N)n1 22089804 ZNZDTSUSXJBWSL-QMMMGPOBSA-N 270.358 0.610 0 40 CCAB CSCC[C@H](N)C(=O)N(C)CC1CCOCC1 104197420 DBIJDOBDFPDOLS-NSHDSACASA-N 260.403 0.952 0 40 CCAB Cc1ccc(S(C)(=O)=O)cc1C(=O)NS(C)(=O)=O 42280726 GADNCNBQVKASKI-UHFFFAOYSA-N 291.350 0.088 0 40 CCAB O=C(O)[C@@H]1CCCN1C(=O)c1n[nH]c(=O)c2ccccc12 37435019 UKIALBZBHIZRBB-JTQLQIEISA-N 287.275 0.612 0 40 CCAB CC[C@H](CO)NC(=O)c1nc(-c2cccnc2)no1 12407369 HSALJQVPEHJTAT-SECBINFHSA-N 262.269 0.632 0 40 CCAB CCOC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O 1623207 YXFKLSMNKHZKDS-UHFFFAOYSA-N 281.095 0.797 0 40 CCAB CC[C@@H](C)Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1712830 JVLWIYUGIAWBJL-SSDOTTSWSA-N 266.301 0.148 0 40 CCAB COc1cc(CCC(=O)O)ccc1OCC(N)=O 2575989 LJLMCDJQLQOLHF-UHFFFAOYSA-N 253.254 0.577 0 40 CCAB CC(=O)N(CC(=O)O)c1cccc(C(=O)O)c1C(=O)O 3209427 CEFILJARHIUEOS-UHFFFAOYSA-N 281.220 0.521 0 40 CCAB CCCOC(=O)C[C@@H](C)c1c(C)n(C)c(=O)n(C)c1=O 3844394 VJAMDXFLASLLKI-SECBINFHSA-N 282.340 0.839 0 40 CCAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1 4200299 OLJAZSXXNBOOGM-ZDUSSCGKSA-N 278.264 0.547 0 40 CCAB Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1C 4587530 VFSWYCIABRLYJU-UMSGYPCISA-N 253.298 0.154 0 40 CCAB CCOC(=O)[C@H]1O[C@H]1c1c(O)c2cccnc2[nH]c1=O 6380601 RNDMAXUDPPZOIJ-UWVGGRQHSA-N 276.248 0.632 0 40 CCAB CCc1nnc(NC(=O)CSCC(=O)O)s1 3235081 BZTQQNWGRPFNLP-UHFFFAOYSA-N 261.328 0.857 0 40 CCAB CN1CCO[C@H](CNCc2ccccc2-n2cncn2)C1 72274497 FLMGGAKKXOOICG-CQSZACIVSA-N 287.367 0.688 0 40 CCAB C[C@H](NC(=O)[C@H](C)N1CCNC(=O)C1)c1ccccc1 57386095 SDTBJNTYXJWQFU-RYUDHWBXSA-N 275.352 0.684 0 40 CCAB O=C(CN1CCN(c2cnccn2)CC1)NC1CCCC1 27628434 PFLKQDDPNNTFTR-UHFFFAOYSA-N 289.383 0.657 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1cccc(F)c1 10277303 MINWUXMSAPWHCK-UHFFFAOYSA-N 260.290 0.192 0 40 CCAB CCCS(=O)(=O)NCC(=O)NC1CCCCC1 36105503 GUTXPCBZKLXDCV-UHFFFAOYSA-N 262.375 0.765 0 40 CCAB CCO[C@@H](C)C(=O)N[C@@H](C(N)=O)c1ccc(F)cc1 97146921 KISUIJYXGZBKDE-GZMMTYOYSA-N 268.288 0.893 0 40 CCAB CCn1cc(N[C@@H](C)C(=O)NC(=O)NC2CC2)cn1 97139815 YISQEWJDCBGEFG-QMMMGPOBSA-N 265.317 0.692 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCO[C@@H](C)C2)cc1 10682041 OXCCMVNGEQPAQY-JTQLQIEISA-N 298.364 0.456 0 40 CCAB CSc1ncc(Cl)c(C(=O)O[C@@H](C)C(N)=O)n1 11572988 KKXFHOKIHVBMHN-BYPYZUCNSA-N 275.717 0.883 0 40 CCAB O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc[n+]([O-])cc1 45944594 UPBUMRLNWUJYFS-ZDUSSCGKSA-N 286.287 0.746 0 40 CCAB COC(=O)c1ccc2c(=O)n3nc(N)sc3nc2c1 4316230 XQLAXUGXSUPXCC-UHFFFAOYSA-N 276.277 0.673 0 40 CCAB O=C(O)CCCc1nnc2ccc(N3CCOCC3)nn12 95095482 URQUQTHJCXEIPL-UHFFFAOYSA-N 291.311 0.368 0 40 CCAB CC(=O)NC[C@H]1CCCN(C(=O)c2ccn(C)c(=O)c2)C1 65553370 FZZHGJZUTMRIEN-GFCCVEGCSA-N 291.351 0.374 0 40 CCAB C[C@@H](O)CN(CC(=O)NC(=O)NC1CC1)c1ccccc1 65614773 XPYMTQPDTKJREU-LLVKDONJSA-N 291.351 0.862 0 40 CCAB COCCNS(=O)(=O)c1ccc(OC)c(OC)c1 5555550 GJXISUBDYOBHIU-UHFFFAOYSA-N 275.326 0.629 0 40 CCAB N[C@]12CCN(C(=O)OCc3ccccc3)[C@@H]1CC(=O)N2 97758884 FAPDWHJYURETBM-RISCZKNCSA-N 275.308 0.572 0 40 CCAB in-vitro COC(=O)[C@@H]1C[C@H](Oc2cccc(OC)c2)CN1 14632550 BHTWPYSIISRRNT-RYUDHWBXSA-N 251.282 0.978 0 40 CCAB COC(=O)c1c(NC(=O)C(N)=O)sc(C)c1C 9303903 DMZLEMBPSXQTPA-UHFFFAOYSA-N 256.283 0.575 0 40 CCAB CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 4834242 XKJWQDBHVIZZMP-UHFFFAOYSA-N 284.337 0.666 0 40 CCAB CNC(=O)c1ccc(NC(=O)Cn2ccccc2=O)cc1 7524891 KSKUYFPXDBNJND-UHFFFAOYSA-N 285.303 0.847 0 40 CCAB CC(=O)N1CCCN([C@@H](C)C(=O)Nc2cc(C)on2)CC1 16444354 FYCOXTJPSFPANC-NSHDSACASA-N 294.355 0.864 0 40 CCAB COc1cc(OC)c(N)c(-c2nnnn2-c2cnn(C)c2)c1 94074725 OYLDHGJAYSVWJH-UHFFFAOYSA-N 301.310 0.662 0 40 CCAB C[C@H](CN1CCN(c2ccccc2)CC1)NS(C)(=O)=O 96428202 OOFCTVIIZKTHNE-CYBMUJFWSA-N 297.424 0.746 0 40 CCAB C[C@H]1COCCN1S(=O)(=O)c1c[nH]c2ncccc12 96406244 WLQVYGCIRBWMJN-VIFPVBQESA-N 281.337 0.972 0 40 CCAB COC(=O)[C@H](C)Sc1nnnn1C1CCOCC1 69587445 RCNMTKINPRZRFB-ZETCQYMHSA-N 272.330 0.678 0 40 CCAB O=C(CN1CCC[C@@H]1Cn1cncn1)Nc1cccnc1 69621697 ILMZUMPSYASFNM-CYBMUJFWSA-N 286.339 0.776 0 40 CCAB Cc1cc(N(C)C)nc(N[C@H]2CCCCNC2=O)n1 75125702 GAQSKYRVTKCQKN-JTQLQIEISA-N 263.345 0.932 0 40 CCAB COCC[C@H]1CO[C@H]2CN(CC(=O)N3CCCC3)C[C@@H]12 306136432 PTBMNIHTJIQWLN-IHRRRGAJSA-N 282.384 0.592 0 40 CCAB COC(C)(C)C(=O)N1CCCN(C(=O)C2CC2)CC1 186629838 AOUUOXHPHVBWLT-UHFFFAOYSA-N 268.357 0.882 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CN2CCC(O)CC2)cc1 72202887 DRANUZMUYHGZRM-UHFFFAOYSA-N 298.408 0.894 0 40 CCAB CN(C)CCNC(=O)CC1CCN(c2cccnn2)CC1 72356793 URZAAXGQWRHPHO-UHFFFAOYSA-N 291.399 0.761 0 40 CCAB Cc1noc(CNC(=O)c2nnn(-c3ccccc3)n2)n1 75163375 PHXJETYXZWMMMH-UHFFFAOYSA-N 285.267 0.284 0 40 CCAB C[C@@H]1c2cccn2CCN1C(=O)c1ccc(=O)n(C)n1 45070353 ZLWUWQJSDWFZNF-SNVBAGLBSA-N 272.308 0.799 0 40 CCAB CNC(=O)[C@@H]1CC(c2cnc(NC(C)C)nc2)=NO1 226080684 BPDANJABRHVRBX-JTQLQIEISA-N 263.301 0.536 0 40 CCAB CCOC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2ccnn2C1 96188955 SCNNZOKVCIDPOU-LLVKDONJSA-N 299.396 0.844 0 40 CCAB O=C1CO[C@@]2(CN1)COCCN(Cc1cccs1)C2 96241178 JCWZPKDSYCQWTK-CYBMUJFWSA-N 282.365 0.466 0 40 CCAB Cn1cnc(=O)n1[C@H]1CCCN(CC(C)(C)C)C1=O 333253700 DWQGEQGFKSAKOX-JTQLQIEISA-N 266.345 0.791 0 40 CCAB C[C@H](C(=O)N[C@@H]1C=C[C@H](CO)C1)N1CCSCC1 96485615 GZCXSIQOKSHVMA-GRYCIOLGSA-N 270.398 0.477 0 40 CCAB COCCOc1cc(C(=O)NC2CCN(C)CC2)ccn1 183484001 ZEXNKBNHYGTFOQ-UHFFFAOYSA-N 293.367 0.931 0 40 CCAB CN(C)C[C@]1(O)CCCN(C(=O)c2cc[nH]n2)CC1 257242577 IDEFWGWZORTABW-ZDUSSCGKSA-N 266.345 0.329 0 40 CCAB O=C1CCCN1CCNc1cncc(C2CCNCC2)n1 257223540 DXVRIENKAHPHCT-UHFFFAOYSA-N 289.383 0.978 0 40 CCAB CN(C(=O)c1cn(C)cn1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257331724 XTZYTOZFFUNLJU-MGPQQGTHSA-N 292.383 0.480 0 40 CCAB CC(C)C(=O)NCCNC(=O)NCCCn1ccnc1 47597334 ZUWHNRLINXFBJX-UHFFFAOYSA-N 281.360 0.345 0 40 CCAB CS(=O)(=O)NC[C@]1(O)CCOc2ccccc21 75158153 JBRMGDNKYZWTLU-LLVKDONJSA-N 257.311 0.206 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(F)ccc1F 40467919 HGSFKSBBFFGFKU-MRVPVSSYSA-N 275.276 0.882 0 40 CCAB O=C(Nc1cnccn1)[C@@H]1CC(=O)N(CC(F)(F)F)C1 97145983 CZRFRPCECGQDAD-SSDOTTSWSA-N 288.229 0.826 0 40 CCAB O=C(NCC(F)(F)F)C1=NO[C@]2(CCNC2)C1 96268896 APEKRUYAMDVFBT-MRVPVSSYSA-N 251.208 0.173 0 40 CCAB COC[C@H](C)NC(=O)C(=O)Nc1cccc(C)n1 9857892 DGXFKMXISPBKPL-VIFPVBQESA-N 251.286 0.480 0 40 CCAB CC(C)[C@]12O[C@@]3(O)C[C@@]1(CC(=O)[C@]3(C)O)[C@H](C)CC2=O 1772591582 HALUFSLUMPHPHB-SZWDSURNSA-N 282.336 0.809 0 40 CCAB CC(=O)c1c(CO[N+](=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-] 5760247 TWCCTXZQVFWQLO-UHFFFAOYSA-N 279.208 0.018 0 40 CCAB O=C(NC[C@H](O)c1ccccc1)C(=O)Nc1cccnc1 13692221 BJFKTKJXEOYOOC-ZDUSSCGKSA-N 285.303 0.870 0 40 CCAB CCNC(=O)NC(=O)COC(=O)Cc1cccs1 5786551 VKYBUBKIALSNPB-UHFFFAOYSA-N 270.310 0.680 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCC[C@H](C(F)(F)F)C1 36393059 CLJNMHXMCLNCPJ-RQJHMYQMSA-N 267.251 0.844 0 40 CCAB CN1CC[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 1565546339 ZWKVFNSDPXFLPD-ZJUUUORDSA-N 254.305 0.815 0 40 CCAB O=S1(=O)N=C(NCCN2CCOCC2)c2ccccc21 20298834 PLDSKSDDYQOBED-UHFFFAOYSA-N 295.364 0.057 0 40 CCAB Cc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)n1 40493491 PBVBSJGZOQTPNU-UHFFFAOYSA-N 283.353 0.107 0 40 CCAB CCN(CC)C(=O)c1ccc(S(=O)(=O)NC)o1 40513891 BXGPUXMGFSOVCN-UHFFFAOYSA-N 260.315 0.670 0 40 CCAB CCOC(=O)c1cnc(S[C@@H](C)C(=O)OC)nc1N 420852 LJRRLIKJEXTRQI-LURJTMIESA-N 285.325 0.889 0 40 CCAB CS(=O)(=O)NCCC(=O)N1CCc2ccccc2C1 41428717 NPWOLSXNVOCCOK-UHFFFAOYSA-N 282.365 0.511 0 40 CCAB O=C1N=C(O)C[C@H]1N(C(=O)C[C@@H]1CCCO1)C1CC1 97000266 ZGWCKHCLHSOQBU-VHSXEESVSA-N 266.297 0.802 0 40 CCAB CC[C@@H]1CCCCN1CCNC(=O)[C@@H]1COCCO1 79095717 XFXQFWADZWXKHJ-OLZOCXBDSA-N 270.373 0.783 0 40 CCAB COc1ccc(C(=O)[C@H]2COC(=O)C2=O)cc1OC 1653795 ANKNPLFVOPOROF-MRVPVSSYSA-N 264.233 0.629 0 40 CCAB C=C(Br)C(=O)N1CCC[C@@H]1C(=O)NC 2028791 OTIDGIVLRZSFMW-SSDOTTSWSA-N 261.119 0.632 0 40 CCAB NC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4479737 LOBZGIJHUUCUHC-QMMMGPOBSA-N 277.280 0.231 0 40 CCAB C[C@H]1CN(C[C@@H](O)CN[C@H](C)Cn2cccn2)C[C@@H](C)O1 106666498 OMFURVZQMZMTDF-KBXIAJHMSA-N 296.415 0.331 0 40 CCAB Cc1cc(NC(=O)CN2CCOC[C@@H]2C)n(C)n1 27230932 JLVYXRDCEUOWOO-JTQLQIEISA-N 252.318 0.388 0 40 CCAB CON(C)C(=O)c1cccc(-n2nc(O)ccc2=O)c1 58283551 RLOJESLIOVHSNU-UHFFFAOYSA-N 275.264 0.572 0 40 CCAB NC(=O)COc1ccccc1C(=O)N1CCSCC1 44954991 COTDTGHBFAMCAF-UHFFFAOYSA-N 280.349 0.740 0 40 CCAB C[C@@H](NC(=O)c1cnc2n(c1=O)CCS2)[C@@H]1CCCO1 27880051 WIKCWJYMIWIZHP-SCZZXKLOSA-N 295.364 0.646 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cc(C)ccc2F)CCO1 97081840 ZYMMMFVOAWGYGM-GFCCVEGCSA-N 280.299 0.721 0 40 CCAB CC1(C)[C@H]2CC[C@@](C(=O)N3CCNCC3)(C2)[C@H]1O 108624863 YVNWYOLVTQVMRX-COPLHBTASA-N 252.358 0.605 0 40 CCAB CC(C)N(CCS(=O)(=O)c1ccccc1)CC(N)=O 11472637 JIKPPLQVUQGTRW-UHFFFAOYSA-N 284.381 0.656 0 40 CCAB Cc1nn(C)cc1CN1C[C@H](C(=O)N(C)C)[C@H]2OCC[C@H]21 108525948 WYAQNORQTNGHMA-BFHYXJOUSA-N 292.383 0.406 0 40 CCAB Cc1cccc(OCCNC(=O)CS(C)(=O)=O)c1 46138703 SBCKSPFWCSNBLR-UHFFFAOYSA-N 271.338 0.535 0 40 CCAB CN(Cc1ccc2c(c1)OCCO2)S(C)(=O)=O 48326053 SKHZZXAGVCXIKU-UHFFFAOYSA-N 257.311 0.849 0 40 CCAB O=C(NCc1ccoc1)c1cnc2nc(O)[nH]c(=O)c2c1 48302139 VYCKTAOISPCURM-UHFFFAOYSA-N 286.247 0.547 0 40 CCAB O=C(COC(=O)CNC(=O)c1ccccc1F)NC1CC1 2640271 SESSJIPKBPCUFP-UHFFFAOYSA-N 294.282 0.377 0 40 CCAB Cc1nn(CCO)c(C)c1CN[C@H]1CCCCNC1=O 97159923 QTVHQEFVNQEXFZ-ZDUSSCGKSA-N 280.372 0.251 0 40 CCAB Cc1cc(CNC(=O)Cn2ccc(=O)[nH]c2=O)ccc1F 12997925 QFJMOKYAVKPLBX-UHFFFAOYSA-N 291.282 0.301 0 40 CCAB CC(C)c1nnc2n1C[C@@H](NC(=O)[C@@H]1COCCO1)CC2 97198792 NUOAHKOYKJCTFU-QWRGUYRKSA-N 294.355 0.248 0 40 CCAB C[C@@H](NC(=S)NC(=O)c1ccccc1)C(=O)O 39021334 DYKPOBPEKRSEKL-SSDOTTSWSA-N 252.295 0.764 0 40 CCAB O=C(O)c1ccc(-n2[nH]c(=O)c3nccnc3c2=O)cc1 4370307 AURLAPBRZCZHSW-UHFFFAOYSA-N 284.231 0.167 0 40 CCAB CN(CC1(C)COC1)C(=O)c1ccc(-n2cnnn2)cc1 19655671 PRIMNUUJBQAJIZ-UHFFFAOYSA-N 287.323 0.771 0 40 CCAB C[C@@H](NC(=O)[C@H]1CCC(=O)N1)c1nnc2n1CCCCC2 65575878 ZZVPHUQEIYMWBL-NXEZZACHSA-N 291.355 0.460 0 40 CCAB O=C(Cc1ccccc1O)NCCNc1cnccn1 65609125 RAQQQUMIKWDJQN-UHFFFAOYSA-N 272.308 0.953 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)c1ccccc1 4576485 WFOPRUOYCHUXLK-UHFFFAOYSA-N 284.275 0.306 0 40 CCAB CSC[C@H](C)C(=O)N(CCO)CCN1CCOCC1 95430212 LOSKTYDFGZVEFY-LBPRGKRZSA-N 290.429 0.139 0 40 CCAB CC(=O)Nc1nnc(SCC(=O)N(C)C)s1 5900302 VNKBXRLJDXHASL-UHFFFAOYSA-N 260.344 0.677 0 40 CCAB CCN(CC(=O)Nc1ccc(OC)cc1)[C@H](C)C(N)=O 7290670 GWUKSBIWMAZQJS-SNVBAGLBSA-N 279.340 0.829 0 40 CCAB Cc1nnc2n1CCN(C(=O)c1ccc3[nH]c(=O)[nH]c3c1)C2 69492381 NNDYZSOZYZYYQV-UHFFFAOYSA-N 298.306 0.412 0 40 CCAB Cn1c(O)c(C(=O)c2ccccc2F)c(=O)n(C)c1=O 8829293 QSWYHTCHYDPAHA-UHFFFAOYSA-N 278.239 0.160 0 40 CCAB O=C1CO[C@H]2CN(Cc3cccnc3)C[C@H]2N1CC1CC1 67897114 ZYYMIXUSKIAKGG-CABCVRRESA-N 287.363 0.903 0 40 CCAB biogenic,in-vitro CC(C)(O)[C@@H]1CCCN1C(=O)N[C@@H]1CCS(=O)(=O)C1 95996648 JSZGRRQOQWBJRI-ZJUUUORDSA-N 290.385 0.118 0 40 CCAB CN1C[C@H](N[C@H]2CCN(CC(F)(F)F)C2)CCC1=O 89374915 ORARMQQAROKXDE-ZJUUUORDSA-N 279.306 0.833 0 40 CCAB Cc1cc(=O)[nH]cc1NS(=O)(=O)c1c[nH]c(C(=O)O)c1 75110492 LGEGHFDKFXQXHU-UHFFFAOYSA-N 297.292 0.510 0 40 CCAB CN(C)C(=O)CNC(=O)c1cccc(CS(C)(=O)=O)c1 24378209 IZCUAIWPENLAPE-UHFFFAOYSA-N 298.364 0.049 0 40 CCAB O=C(C[C@H]1C(=O)Nc2ncnn21)Nc1ccccc1 20717852 MJZNSZUDWGZFCE-VIFPVBQESA-N 257.253 0.800 0 40 CCAB O=C1CC(=O)N2c3nc4ccccc4nc3S[C@@H]2N1 227149753 KDGLMCRAWBUVQY-GFCCVEGCSA-N 272.289 0.872 0 40 CCAB O=C(O)CCCC(=O)OCCOC(=O)CCCC(=O)O 98175207 OOJSIGOQYDAFDS-UHFFFAOYSA-N 290.268 0.583 0 40 CCAB O=c1scnn1Cc1nc(-c2ccco2)no1 97102598 ABTXYHDENNRRHJ-UHFFFAOYSA-N 250.239 0.996 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(C)cc1 96521981 BOEIQCJTIXXYQZ-NEPJUHHUSA-N 258.339 0.824 0 40 CCAB c1ncn(Cc2cnc3n2CCN(CC2CC2)C3)n1 96061924 SNIIRFANGGCQLU-UHFFFAOYSA-N 258.329 0.749 0 40 CCAB COCC(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 257331476 XTAQWIRFACBDCH-VXGBXAGGSA-N 269.272 0.423 0 40 CCAB Cc1ncoc1C(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257239338 HOVKEDNJXUVAEZ-IJLUTSLNSA-N 279.340 0.701 0 40 CCAB CN1C(=O)CO[C@H]2CN(C(=O)Cc3cccs3)C[C@@H]21 257269920 MRZGFMVPFAHFCK-QWRGUYRKSA-N 280.349 0.359 0 40 CCAB CS(=O)(=O)c1cc(N)ccc1N1CCNCC1 642886997 BJOAILQBDINDAS-UHFFFAOYSA-N 255.343 0.082 0 40 CCAB CO[C@@H]1COC[C@@H](N(C)Cc2ccncc2C)[C@@H]1O 585290966 JMKHATNIIJWWEU-MCIONIFRSA-N 266.341 0.597 0 40 CCAB NC(=O)CNC(=O)CCCOc1ccc(F)cc1F 67266292 LUNIQFGRZVQGPE-UHFFFAOYSA-N 272.251 0.725 0 40 CCAB Cc1cc(C(=O)N2CCN(C(=O)c3cc[nH]c3)CC2)on1 68285249 XTZJRMVJMDIDFK-UHFFFAOYSA-N 288.307 0.909 0 40 CCAB Cc1nc2ccccc2nc1CN1CCN(CC(N)=O)CC1 54977882 DNXVODFFQWFVBE-UHFFFAOYSA-N 299.378 0.541 0 40 CCAB CCOCC(=O)Nc1nn(C)c2c1[C@H](C)CC(=O)N2 38519431 WLVJJZXNBSXBTA-SSDOTTSWSA-N 266.301 0.841 0 40 CCAB C[C@@H](CNC(=O)c1n[nH]c(=O)[nH]1)Cc1cccs1 76088659 DOLUFCPQYNGIIG-SSDOTTSWSA-N 266.326 0.768 0 40 CCAB CCc1nsc(N2CCN(Cc3nc[nH]n3)CC2)n1 585090396 IYKKFTBHBFIIJQ-UHFFFAOYSA-N 279.373 0.541 0 40 CCAB O=C(N1CCOCC1)N1C[C@@H]2CN(C3CC3)C[C@H]2C1 585384310 VLBZJVQIWIIZEO-RYUDHWBXSA-N 265.357 0.465 0 40 CCAB COc1ccnc(N2CCN(c3ncncc3C)CC2)n1 641306180 VPGGFACUTCPGMC-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB CCOCC(=O)NCCCc1cnc2ncnn2c1 225640726 QQLMKJGFYODYCE-UHFFFAOYSA-N 263.301 0.210 0 40 CCAB O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1Nc1ccccc1 17969894 CJZDDUFLNSBBTF-BKUVIOGVSA-N 256.261 0.952 0 40 CCAB CCOC(=O)C1=C(N)Nc2ccccc2N=C1NN 6711569 KRVOJLAUXGZIEJ-UHFFFAOYSA-N 261.285 0.339 0 40 CCAB O=C([C@H]1CN(c2ncccn2)CCO1)N1CCCCC1 1888835020 HORWHNZATKRDDN-GFCCVEGCSA-N 276.340 0.694 0 40 CCAB O=C(CNC(=O)c1ccccc1)N[C@@H]1CCn2nccc2C1 245093457 ROJCNTLNPDHGHR-CYBMUJFWSA-N 298.346 0.744 0 40 CCAB COc1cccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c1 257208764 BNNAKCGBBXDICK-JHJVBQTASA-N 265.309 0.699 0 40 CCAB COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccccc3)C(=O)[C@@H]12 49350 XBVDZRIBCOMIJA-YMTOWFKASA-N 287.275 0.067 0 40 CCAB COC(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 100170834 KBVIPRCJINMKIJ-WPRPVWTQSA-N 274.232 0.104 0 40 CCAB Cc1nn(C)c(Cl)c1C(=O)N[C@@H]1CCS(=O)(=O)C1 40485153 UPVIOMJVHZUHOA-SSDOTTSWSA-N 291.760 0.299 0 40 CCAB Cn1ccc(NC(=O)CNC(=O)NCc2ccco2)n1 40556160 MAVWNCYDCZPPSI-UHFFFAOYSA-N 277.284 0.451 0 40 CCAB CC[C@@H](NC(=O)Cn1cnnn1)c1ccccc1OC 40516359 XNAQJPKPOIRJIG-LLVKDONJSA-N 275.312 0.949 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)[C@H](CC(=O)O)NC2=O 309658 BHIAXWTUWCGJBW-JTQLQIEISA-N 298.320 0.196 0 40 CCAB COc1ccc(CNC(=O)[C@H](C)n2cncn2)cn1 32796556 BIZQPOODXMVRSC-VIFPVBQESA-N 261.285 0.559 0 40 CCAB O=C(O)[C@@H]1CCCN1C(=O)c1cnc2ccccn2c1=O 37435752 DIIUSAOXEIDRJG-JTQLQIEISA-N 287.275 0.384 0 40 CCAB CC(C)N(C(=O)CSc1nnnn1C)C(C)C 1357403 QWMRQXQWXVZFDH-UHFFFAOYSA-N 257.363 0.948 0 40 CCAB CCNS(=O)(=O)N1C[C@@H]2CCCN2C[C@@H]1CC 106917487 KZWYLFJLUAIBFG-QWRGUYRKSA-N 261.391 0.399 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1cnc2ccccc2c1 25533418 MZFYHECWZOHFDO-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB CC(C)NC(=O)C1CCN(c2ccc3nncn3n2)CC1 20745816 PBFCEHOLPKVDKO-UHFFFAOYSA-N 288.355 0.865 0 40 CCAB CN(Cc1ccc(F)c(F)c1)C(=O)Cn1cnnn1 44544289 PTEWVBWGCOXBBJ-UHFFFAOYSA-N 267.239 0.610 0 40 CCAB C[C@H](C(=O)N1CCOCC1)N1CCC(c2cc[nH]n2)CC1 58264323 SRMAZQSKUZSMSP-GFCCVEGCSA-N 292.383 0.836 0 40 CCAB CCN(CC)[C@@H](C)CNS(=O)(=O)c1cnn(C)c1 44937300 ZEVIUVIFZRKQFQ-JTQLQIEISA-N 274.390 0.429 0 40 CCAB O=C1C[C@@]2(CNCCN(C(=O)Nc3ccccc3)C2)CN1 107179906 YOIIIAJKLVIOON-OAHLLOKOSA-N 288.351 0.630 0 40 CCAB CNC(=O)CSc1nnc(N2CCOCC2)n1C1CC1 11771785 IGEZOFBEBQUCFQ-UHFFFAOYSA-N 297.384 0.288 0 40 CCAB Cn1ncc(Br)c1C(=O)NN1CCOCC1 2770874 ZEDVHMZBEYSUKX-UHFFFAOYSA-N 289.133 0.160 0 40 CCAB O=C(Cn1cnnn1)NC[C@H](c1ccco1)N1CCCC1 65443164 GISATPXGVZPGLA-LLVKDONJSA-N 290.327 0.219 0 40 CCAB CCC[C@H](O)CNS(=O)(=O)c1cnn(C(C)C)c1 95433076 QJMSOGHFVFKUEW-JTQLQIEISA-N 275.374 0.903 0 40 CCAB O=C(NCCCN1C(=O)CCC1=O)NCC(F)(F)F 72268142 IEUJSWRWCZJDBP-UHFFFAOYSA-N 281.234 0.387 0 40 CCAB CCOC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)N1CCCC1=O 72281768 GQSDZMJLCGVNML-ZYHUDNBSSA-N 284.356 0.701 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCO1 95444480 AKRQTVMAFGOOSG-LBPRGKRZSA-N 298.364 0.973 0 40 CCAB Cc1noc(-c2cccnc2N2CCS(=O)(=O)CC2)n1 84927282 SOPASHBDPJZWLT-UHFFFAOYSA-N 294.336 0.675 0 40 CCAB C[C@@H](CNC(=O)CN1C(=O)COc2ccccc21)C(=O)O 95970577 PKUIJYNTSHBNHN-VIFPVBQESA-N 292.291 0.249 0 40 CCAB COc1cccc(CN2C[C@@H](C(N)=O)O[C@H](C)C2)c1 89496844 QRCPMSLZAPJZHR-MFKMUULPSA-N 264.325 0.770 0 40 CCAB Cc1noc([C@]2(C)CCCN(C(=O)CN(C)C)C2)n1 72385966 LJNGXUTUBQRSQH-CYBMUJFWSA-N 266.345 0.820 0 40 CCAB CCOc1c(Br)cncc1S(N)(=O)=O 72210826 NYNRNQGUXYMFHJ-UHFFFAOYSA-N 281.131 0.890 0 40 CCAB CNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(O)nn1 44955773 PRFDLRSINJKTTA-SECBINFHSA-N 266.301 0.073 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(CN)CN 218011332 NGKLPCXTNQTFRO-GHMZBOCLSA-N 254.355 0.101 0 40 CCAB CCN(CCO)c1ccc(S(C)(=O)=O)c(N)c1 42783737 IZUZRLONCMZRFT-UHFFFAOYSA-N 258.343 0.491 0 40 CCAB CS(=O)(=O)Cc1ccc(CNS(C)(=O)=O)cc1 48672999 DQQAEEZGWZHZIB-UHFFFAOYSA-N 277.367 0.280 0 40 CCAB Cc1ccncc1N1CCN(S(=O)(=O)N(C)C)CC1 225587416 DPBWHZLNBUSFDH-UHFFFAOYSA-N 284.385 0.318 0 40 CCAB O=C(O)CN1CCN(Cc2cccc(Cl)c2)C(=O)C1=O 96517273 YHLXJHNWOTXUAX-UHFFFAOYSA-N 296.710 0.595 0 40 CCAB CCOc1ncnc2c1CCN(C(=O)c1cnccn1)CC2 96058768 DMNNSDCZRVXAGC-UHFFFAOYSA-N 299.334 0.906 0 40 CCAB CN1CCOC[C@]2(CCCN(C(=O)c3ccnnc3)C2)C1 96100167 FSCLMZUBVRLXMQ-OAHLLOKOSA-N 290.367 0.661 0 40 CCAB CCOCC(=O)N1CCc2c(CN(C)C)n[nH]c2C1 96255840 VYWBTKNBNJUQHJ-UHFFFAOYSA-N 266.345 0.393 0 40 CCAB O=C1CCCC2(CCN(S(=O)(=O)C3CC3)CC2)N1 96071897 WRPYGLKDMMMZKD-UHFFFAOYSA-N 272.370 0.613 0 40 CCAB C[C@H](NS(=O)(=O)N(C)C)[C@H](O)c1ccc(F)c(F)c1 95433363 MHMRBUBIPGJQOD-CPCISQLKSA-N 294.323 0.783 0 40 CCAB CNCC(=O)N1CCC[C@@H](c2ccnc(O)n2)C1 257209175 BPHHPYVVRMBLRR-SECBINFHSA-N 250.302 0.108 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN1c1cnccn1 257242573 IDDWIRWLMTWBEK-SECBINFHSA-N 293.352 0.945 0 40 CCAB CN[C@H]1CCCN(C(=O)c2cccc(C(N)=O)c2)C1 53202072 SVMWSNBYCGQEDE-LBPRGKRZSA-N 261.325 0.610 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@@H](c2ccncn2)C1 257232508 GLDBZVKALBAZBV-CYBMUJFWSA-N 290.367 0.515 0 40 CCAB NC(=O)[C@]1(c2cnccn2)CCCN1Cc1cscn1 257294550 QUQVMGGMGPABPK-CYBMUJFWSA-N 289.364 0.910 0 40 CCAB COCC[C@@H](C)S(=O)(=O)N1CCC[C@@H](CC(=O)O)C1 548243338 RQMQIBXXTUNHMR-MNOVXSKESA-N 293.385 0.928 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)NCc1ccco1 298080769 CMXJHIKUAZNSKV-NSHDSACASA-N 279.340 0.496 0 40 CCAB CC[C@@](C)(CNC(=O)N1C[C@H]2CC[C@H]1CN2)OC 643438911 LBPUQARBLHPWKM-MDZLAQPJSA-N 255.362 0.947 0 40 CCAB O=C1CCCN1C[C@@H]1CCC2(CN(C(=O)CCF)C2)OC1 575403580 HKDIDRLMVTVRQJ-LBPRGKRZSA-N 298.358 0.976 0 40 CCAB Cc1cnn(C[C@H]2CCCN2C(=O)[C@@H](C)S(C)(=O)=O)c1 71869823 USTAGMHMRLFGEI-VXGBXAGGSA-N 299.396 0.616 0 40 CCAB Cc1noc(C)c1C(=O)N1CCC2(CC1)NC(=O)NC2=O 54705200 TWKWWEOXJQKKRA-UHFFFAOYSA-N 292.295 0.106 0 40 CCAB CCOc1ccc(C(=O)N2CC(Cn3cncn3)C2)cn1 1565520381 PVUFVBFJUNFIRN-UHFFFAOYSA-N 287.323 0.844 0 40 CCAB Cc1cc(C)c(CNC(=O)NCc2cc[nH]n2)c(=O)[nH]1 75117959 FBKJWEWSCGFVAV-UHFFFAOYSA-N 275.312 0.714 0 40 CCAB Cc1noc(CN2CCC[C@@H](CNS(C)(=O)=O)C2)n1 41626259 DPFHRKWPZFMODW-JTQLQIEISA-N 288.373 0.139 0 40 CCAB CS[C@H]1CCN(C(=O)c2ccc(=O)n(C)n2)C1 96120031 QDXVBDQNINKOCW-QMMMGPOBSA-N 253.327 0.358 0 40 CCAB O=C(N1CC(O)([C@H]2CCCCN2)C1)C(F)(F)F 306961239 JEIBGNIOOQCUKI-SSDOTTSWSA-N 252.236 0.264 0 40 CCAB COc1ccc2c(c1)C(=O)[C@@H](CO)[C@@H](C(=O)O)C2 5699023 GNQKOCHJWDIDOO-QWRGUYRKSA-N 250.250 0.743 0 40 CCAB O=C(Cn1nnc2ccccc21)N1CC[C@@H](n2ccnn2)C1 206931878 MRALYVBVCLPZFF-LLVKDONJSA-N 297.322 0.496 0 40 CCAB C[C@H](CN1CCOCC1)C(=O)NCc1nccn1C 19456323 OONLKYWDOKZKIY-LLVKDONJSA-N 266.345 0.005 0 40 CCAB CC(=O)NCc1cc([C@H]2CCCN2S(C)(=O)=O)ccn1 1848355237 LNEQWTTWHUENBL-CYBMUJFWSA-N 297.380 0.814 0 40 CCAB CC(C)c1ncnc(N2CC[C@@]3(C2)NC(=O)NC3=O)c1F 1888844093 JDINDLXFMLMPLB-ZDUSSCGKSA-N 293.302 0.527 0 40 CCAB Cc1cnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)nc1 1888849388 HDKOWMJJFAIPMN-UHFFFAOYSA-N 296.396 0.645 0 40 CCAB Nn1cnnc1SCC(=O)N1CCc2ccccc2C1 6447954 AVPCNWLQSBDMGE-UHFFFAOYSA-N 289.364 0.669 0 40 CCAB CN(C)CCN1C[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@@H]2C1=O 1565548494 ZNRCXWBYHIXCNJ-OLZOCXBDSA-N 290.367 0.107 0 40 CCAB CCc1c(C)nc(SCC(=O)NCCOC)[nH]c1=O 5155378 IOCNJIHVCWRAQG-UHFFFAOYSA-N 285.369 0.495 0 40 CCAB O=C(/C=C/c1ccco1)N1CC(N2C(=O)COC2=O)C1 225695723 JEWSCOZIXXEARZ-ONEGZZNKSA-N 276.248 0.482 0 40 CCAB O=C(C[C@H](NCCO)C(=O)O)c1ccc(Cl)cc1 2348516 JEVJYXLTQXIKBR-JTQLQIEISA-N 271.700 0.948 0 40 CCAB C[C@H](NS(=O)(=O)c1cnn(C)c1)c1ccncc1 40527985 BGPWGHMZNFMBOB-VIFPVBQESA-N 266.326 0.855 0 40 CCAB COC(=O)C[C@@H](C)C(=O)N1CC[C@@H](N2CC=CC2)C1 101626841 XVYGWNXRARVFJN-VXGBXAGGSA-N 266.341 0.658 0 40 CCAB CCCNC(=O)[C@@H](C)NC(=O)c1cccc(NC(N)=O)c1 32738232 LOJTZQGISBXDEE-SECBINFHSA-N 292.339 0.822 0 40 CCAB COCC[C@H](NC(=O)[C@H]1OCCc2ccccc21)C(=O)O 52785142 TXPSSNOMLHRUAH-STQMWFEESA-N 293.319 0.906 0 40 CCAB C[C@H](NC(N)=O)C(=O)Nc1ccc(N(C)C)nc1 42010646 UGLOFRAYXQHZHR-ZETCQYMHSA-N 251.290 0.143 0 40 CCAB COC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(O)cc1 65603 AHYMMGAUFMWVAT-LLVKDONJSA-N 287.279 0.841 0 40 CCAB Cc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)no1 1626798 JOKSNBLJCNUNLB-MBLNEYKQSA-N 264.237 0.576 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@@H]2OCc4ccccc4N2C(=O)[C@H]13 2129258 JAKDDXGVWGWOEV-BFPXCNAZSA-N 299.282 0.914 0 40 CCAB biogenic O=C(C[C@@H]1NC(=O)NC1=O)N[C@H]1CCOc2ccccc21 42814455 ZWEZLWLDOUWPBV-UWVGGRQHSA-N 289.291 0.225 0 40 CCAB COC(=O)[C@H]1C[C@H]2C[C@@H](C[C@@H](C(=O)OC)C2=O)C1=O 100742208 NVJWINZXUQDIDN-OJOKCITNSA-N 268.265 0.133 0 40 CCAB CC(C)n1cc(S(=O)(=O)N[C@@H]2CN(C)C[C@H]2C)cn1 107058902 IPWWKZCXGDIFQK-ZYHUDNBSSA-N 286.401 0.692 0 40 CCAB C[C@@H](C(N)=O)S(=O)(=O)c1nc2ccccc2s1 47942870 CESVATRGWPWYOT-LURJTMIESA-N 270.335 0.944 0 40 CCAB CONC(=O)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 44861516 RZKRXRSGCGEXHG-WDEREUQCSA-N 298.339 0.646 0 40 CCAB O=S(=O)(N1CCOCC1)N(Cc1ccco1)C1CC1 48289961 CSOKQEGPOWWNLD-UHFFFAOYSA-N 286.353 0.821 0 40 CCAB O=C1NCCC[C@H]1N1C(=O)c2ccc(O)cc2C1=O 36428477 NEBVIJWQHLFAMK-SNVBAGLBSA-N 260.249 0.267 0 40 CCAB O=C(CC[C@H]1CCCO1)NC[C@@H]1CCS(=O)(=O)C1 46198594 GETWFSGPXRLCCO-WDEREUQCSA-N 275.370 0.497 0 40 CCAB CCn1cnc2c(c(Br)nn2C)c1=O 60361752 QVMBXRIEPZOLRV-UHFFFAOYSA-N 257.091 0.912 0 40 CCAB Cn1ccc(CNC(=O)c2c(Cl)cnn2C)n1 2778818 GDJATVJVDRJRTQ-UHFFFAOYSA-N 253.693 0.737 0 40 CCAB O=S(=O)(C[C@H](O)CO)c1ccc2ccccc2c1 72263616 USBXPADHKOAOHY-GFCCVEGCSA-N 266.318 0.967 0 40 CCAB CCOCCC(=O)NN1C(=O)c2ccccc2C1=O 14663148 JZDVTQJJRTZRLB-UHFFFAOYSA-N 262.265 0.740 0 40 CCAB COC(=O)[C@H](NC(=O)Cn1ccc2ccccc21)[C@@H](C)O 97162842 UJDHDJSNMDMOAW-QMTHXVAHSA-N 290.319 0.680 0 40 CCAB Cc1cn2c(n1)CC[C@H](NS(=O)(=O)c1ccccn1)C2 90168207 BVZGABOZGAKDGR-NSHDSACASA-N 292.364 0.880 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1OC 8476057 MIDJUOFDAHCXKG-UHFFFAOYSA-N 298.364 0.839 0 40 CCAB COCCN1CCN([C@H](C)C(=O)N(C)C(C)C)CC1=O 91829276 GZHGFJYLOBMDPC-GFCCVEGCSA-N 285.388 0.032 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CCc1ccco1 88373462 VECQTOBRQLFCMX-SNVBAGLBSA-N 253.254 0.524 0 40 CCAB COC(=O)[C@@H](NC(=O)Cc1cc(C)[nH]n1)C(C)(C)C 89599158 ZYQZUGVJHHLXCY-LLVKDONJSA-N 267.329 0.965 0 40 CCAB CC1(C)S[C@@H]2[C@H](NC3=NCCC3)C(=O)N2[C@H]1C(=O)O 35066380 STJQUFRJAVICMY-KHQFGBGNSA-N 283.353 0.284 0 40 CCAB CC(=O)N1CC(c2nc(C)cc(N3CCC[C@@H](O)C3)n2)C1 72365033 KKYNRGHBMUHKBK-CYBMUJFWSA-N 290.367 0.692 0 40 CCAB Cn1nc([C@@H]2CCCN(CC(N)=O)C2)c2nccnc21 72363759 KOSFRPJCJMTZSC-SECBINFHSA-N 274.328 0.028 0 40 CCAB C[C@](O)(CNC(=O)C(=O)NCCc1ccccc1)C1CC1 62021766 OTVIUMAOKWQJRA-INIZCTEOSA-N 290.363 0.623 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)Cc2cccs2)CCO1 72379529 CNMWAYFPXTVADA-ZDUSSCGKSA-N 282.365 0.654 0 40 CCAB COc1ccc([C@H]2NC(=S)N=C(N)N2)c(OC)c1OC 34927025 WMKMWYSTHRQULF-SNVBAGLBSA-N 296.352 0.503 0 40 CCAB NC(=O)c1ccc([C@@H]2CN(c3ncccn3)CCO2)nc1 72380854 ULRHECZOGDJJIC-LBPRGKRZSA-N 285.307 0.548 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(CO)CO 218426116 SSMZIZACGJUPQF-NWDGAFQWSA-N 288.340 0.697 0 40 CCAB CC(C)(C)OC(=O)NC[C@H]1CCCN1C(=O)CN 79408962 BKNUTUVIHLYLBM-SECBINFHSA-N 257.334 0.461 0 40 CCAB C[C@@H](C(N)=O)N1CCN(c2ncc(Cl)cn2)CC1 85704659 YGEBLCFLIZPMFF-QMMMGPOBSA-N 269.736 0.126 0 40 CCAB Cn1nnnc1-c1cccc(C(=O)N2CCOCC2)c1 40773286 MMXNFXDECVQFPI-UHFFFAOYSA-N 273.296 0.350 0 40 CCAB CN1CCC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1 95098273 MXDRRGRTCBDXKH-UHFFFAOYSA-N 251.286 0.059 0 40 CCAB Cn1ncc(N2CC[C@H](C(=O)O)C2)c(Cl)c1=O 96516186 WSXGEHLOKJKKOL-LURJTMIESA-N 257.677 0.345 0 40 CCAB CC(C)N1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1 514289985 QKGPUNRUZKJFQU-PWSUYJOCSA-N 282.365 0.819 0 40 CCAB biogenic,in-vitro Cc1ccnc(NC(=O)CNC(=O)c2ccnn2C)c1 96192625 WLTRKRANDCVBRH-UHFFFAOYSA-N 273.296 0.492 0 40 CCAB COC(=O)c1sc(N2C(=O)CCC2=O)nc1C 95095456 PXQHOPAMADMVAJ-UHFFFAOYSA-N 254.267 0.892 0 40 CCAB CN(C)c1nccc(N2CCC[C@]3(CNCCO3)C2)n1 96226452 PXNGNVSMRZFZJX-AWEZNQCLSA-N 277.372 0.501 0 40 CCAB Cc1csc(CN2CC[C@H]3C(=O)NCCO[C@H]3C2)n1 96206388 KLEGKLQGTRAIKA-MNOVXSKESA-N 281.381 0.788 0 40 CCAB O=C(c1cccnn1)N1CCC[C@@H]1c1ccnc(O)n1 257244092 IJUUZHATDXWGPB-LLVKDONJSA-N 271.280 0.950 0 40 CCAB C[C@](O)(CNC(=O)c1nccnc1N)C(F)(F)F 270865302 IQGFEZQCNYXGRV-QMMMGPOBSA-N 264.207 0.102 0 40 CCAB O=C(N[C@H]1COC2(CCNCC2)C1)c1ccccn1 96268856 VOPATYJVLCRZLM-LLVKDONJSA-N 261.325 0.723 0 40 CCAB NC(=O)CCN1CCO[C@@](CO)(Cc2ccccc2)C1 585269468 VQIFYFZEXDRBCH-HNNXBMFYSA-N 278.352 0.168 0 40 CCAB Cc1nccc(N2C[C@H](CC(=O)N(C)C)[C@@H](O)C2)n1 585276464 OZCHZXCSDAUMMR-QWRGUYRKSA-N 264.329 0.060 0 40 CCAB CO[C@]1(COc2cccc(F)c2)CCN(C(=O)CN)C1 585275168 YRSUFLMVAVRABD-CQSZACIVSA-N 282.315 0.781 0 40 CCAB O=S(=O)(C1CC1)N1CCN(c2ncc(F)cn2)CC1 273582593 IKLCBOBXITUXGY-UHFFFAOYSA-N 286.332 0.230 0 40 CCAB Cc1ncsc1C(=O)N1C[C@H]2C[C@H]1CS2(=O)=O 575608105 QOGHJNUDIDOJJU-JGVFFNPUSA-N 272.351 0.463 0 40 CCAB COC(=O)C1=NN[C@@H](C(=O)OC)[C@H]1c1ccccc1 5004961 CWGFYGRDBKQLLT-NXEZZACHSA-N 262.265 0.444 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccncc1 13686712 ZDRCZAZUNVEMJF-LBPRGKRZSA-N 276.340 0.621 0 40 CCAB CC[C@@H](C)NC(=O)c1c(O)nc2sccn2c1=O 16689986 IWCXSJIGLPIAHG-ZCFIWIBFSA-N 267.310 0.990 0 40 CCAB COC(=O)/C=c1/sc2n(c1=O)CCc1ccccc1N=2 6639933 DVIRHBRBDZCRNU-DHZHZOJOSA-N 288.328 0.371 0 40 CCAB O=C(c1cc2ccccc2oc1=O)N(CCO)CCO 11565785 DHUMICAGIMGHOX-UHFFFAOYSA-N 277.276 0.220 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)OCO2 12443724 UJWQOFOGNSQFKH-QMMMGPOBSA-N 262.265 0.376 0 40 CCAB Nc1nc(SCn2nnc3ccccc3c2=O)n[nH]1 12732886 YQAKUPFQWPAJMA-UHFFFAOYSA-N 275.297 0.242 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N2CCNC[C@@H]2C)cc1 54371485 VCYAKHDPTXHQAO-JTQLQIEISA-N 297.380 0.029 0 40 CCAB COc1ccc(OC)c(NC(=O)[C@@H]2CCC(=O)N2)c1 67849204 SUKPNLOYYLTMEN-VIFPVBQESA-N 264.281 0.921 0 40 CCAB C[C@@]12CCC(=O)N1[C@H](C(=O)NCc1cc[nH]n1)CS2 40437874 BDNHLIGADYDNGY-JOYOIKCWSA-N 280.353 0.480 0 40 CCAB COC[C@@H](C)NC(=O)Cn1cnc2ccc(F)cc2c1=O 40498117 VUMPILMQOOVPAU-SECBINFHSA-N 293.298 0.687 0 40 CCAB CC(C)CCn1c(N)nc2c1c(=O)[nH]c(=O)n2C 180664 KMXIGAXTEBJSKU-UHFFFAOYSA-N 251.290 0.052 0 40 CCAB biogenic CCOC(=O)[C@H]1CCCN(S(=O)(=O)N[C@@H](C)CC)C1 40511309 HBDGZQBQDHLFDO-QWRGUYRKSA-N 292.401 0.894 0 40 CCAB COC(=O)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 492355 HIUPAALEQLPESF-UHFFFAOYSA-N 265.277 0.057 0 40 CCAB Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1 2152 VXCONGLPCAPYEU-UHFFFAOYSA-N 280.353 0.482 0 40 CCAB in-vitro COC(=O)[C@H](CN1CCOCC1)[C@@H](O)c1ccncc1 12540321 WWVVZNAHAXGPQW-OLZOCXBDSA-N 280.324 0.236 0 40 CCAB CCNC(=O)c1cccc(S(=O)(=O)NCC)c1 34798081 PTPAJHORESJQEK-UHFFFAOYSA-N 256.327 0.735 0 40 CCAB COC(=O)Cc1c(C(=O)OC)sc(N)c1C(=O)OC 1405956 WUCNAODMAXHOTQ-UHFFFAOYSA-N 287.293 0.619 0 40 CCAB CC(C)c1nc(N(C)C)nc(-n2cnc(C(N)=O)c2)n1 95981572 PEGOAJROOGUWQF-UHFFFAOYSA-N 275.316 0.346 0 40 CCAB CN(C)C(=O)[C@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]1O2 104783793 QIZVVMKHGULDSJ-RWMBFGLXSA-N 278.356 0.098 0 40 CCAB O=c1n(CN(C[C@@H]2CCOC2)C2CC2)nc2ccccn12 44979244 QDWMBGASYAHFDF-LBPRGKRZSA-N 288.351 0.954 0 40 CCAB O=C1CN(C(=O)CCCC(=O)Nc2cccnc2)CCN1 44901743 ZMFHVSRVIKESLW-UHFFFAOYSA-N 290.323 0.149 0 40 CCAB COC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1ccnn1C 58304976 HINPDFMLQPNRKN-SYTKJHMZSA-N 277.324 0.987 0 40 CCAB NC(=O)C1CCN(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 102811641 XVNCQFPYEQNCQD-VXGBXAGGSA-N 293.367 0.316 0 40 CCAB O=C1CN(C(=O)CNC[C@H]2CCCO2)c2ccccc2N1 2655711 FMVCOHMGTVWUKK-LLVKDONJSA-N 289.335 0.740 0 40 CCAB COCCN(CCOC)CC(=O)N1CCCC[C@@H]1C 60992366 VKFCWAQALLSTST-ZDUSSCGKSA-N 272.389 0.982 0 40 CCAB CC(=O)N[C@H]1CCCN(c2ncnc3c2cnn3C)C1 48564777 JOIPFBQMYTYTBK-JTQLQIEISA-N 274.328 0.468 0 40 CCAB Cc1cc(C(=O)N2CC[C@@](C)(C(=O)O)C2)n(C)n1 90120966 ZTPDCLFYAZKMKY-GFCCVEGCSA-N 251.286 0.665 0 40 CCAB CNC(=O)NC(=O)CN(C)Cc1ccc2c(c1)OCO2 7640728 MXJZPYUZVZZCFV-UHFFFAOYSA-N 279.296 0.303 0 40 CCAB CCS(=O)(=O)NCCCNC(=O)N(C)[C@H](C)C1CC1 71920335 QOGKACLEFUKUCX-SNVBAGLBSA-N 291.417 0.756 0 40 CCAB Cc1cc(OCC(=O)NC[C@@H]2CCCO2)nnc1C 70036823 NXLSZDYIDGQUBW-NSHDSACASA-N 265.313 0.767 0 40 CCAB CN(C)c1ccc(C(=O)NC(C)(CO)CO)c(F)c1 97098027 MXZWUPBWXLLXGA-UHFFFAOYSA-N 270.304 0.365 0 40 CCAB CNC(=O)NC(=O)CSc1nnc2cc(C)nc(C)n12 32922587 XDVUKYQXNSIRLR-UHFFFAOYSA-N 294.340 0.289 0 40 CCAB CC(=O)N1CC(C(=O)NCc2nc3ccccc3[nH]2)C1 70817702 BYDBHCLYBIDCJL-UHFFFAOYSA-N 272.308 0.657 0 40 CCAB CC(C)NC(=O)COc1cc(C(=O)O)cc(C(=O)O)c1 217725233 HOIAWTWQPYXYNY-UHFFFAOYSA-N 281.264 0.986 0 40 CCAB CN1CCN(CC(=O)N2CCOCC2)c2ccc(F)cc21 72857562 PGTMSICNAMIDBI-UHFFFAOYSA-N 293.342 0.941 0 40 CCAB CCOC(=O)[C@@H](CN)C1(N2CCOCC2)CCCC1 72210402 UTAFFZHWTSFPAW-GFCCVEGCSA-N 270.373 0.769 0 40 CCAB O=C1CCCN1CCNC(=S)Nc1cccnc1 225812873 ULKVWODJDSUITL-UHFFFAOYSA-N 264.354 0.990 0 40 CCAB C[C@H](Oc1ccn(-c2ccccc2)n1)C(=O)NCC(N)=O 226852680 NMEWUODPMNNQIB-JTQLQIEISA-N 288.307 0.241 0 40 CCAB O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 227170841 NCCNODYUTCPTTK-AAXDQBDMSA-N 285.255 0.858 0 40 CCAB Cc1cc(S(=O)(=O)NCC[S@@](C)=O)c(F)cc1F 96460839 PHPSICQMOSRANO-KRWDZBQOSA-N 297.348 0.930 0 40 CCAB CS(=O)(=O)N1CCc2sc(C(=O)NC3CC3)cc21 96087952 VANHSEIBYDBENC-UHFFFAOYSA-N 286.378 0.962 0 40 CCAB CCO[C@@H]1CO[C@@]2(CCCN(S(=O)(=O)N(C)C)C2)C1 96107461 VZMXRZWQLBBYET-RYUDHWBXSA-N 292.401 0.453 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(F)cc1 96521983 IKRBMZISYRRDRZ-WDEREUQCSA-N 262.302 0.655 0 40 CCAB Cn1cnnc1NC(=O)c1ccc2nnn(C)c2c1 97102714 VKNXIKJYVVZRBO-UHFFFAOYSA-N 257.257 0.349 0 40 CCAB CNC(=O)CCOC(=O)c1n[nH]c2c1CCCC2 96452529 ISKZSJILDAAGMU-UHFFFAOYSA-N 251.286 0.581 0 40 CCAB O=C(c1ccc(S(=O)(=O)NCCO)cc1)N1CCCC1 252490186 KLKBFDHQWJSYKF-UHFFFAOYSA-N 298.364 0.193 0 40 CCAB COc1ccccc1CNC(=O)[C@@H]1CNCCN1C(C)=O 257225178 FFESNFYQBGWBLE-ZDUSSCGKSA-N 291.351 0.132 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2ccc(C)nc2O)CCO1 257321549 WCDCPVVEOFFQAB-AWEZNQCLSA-N 293.323 0.073 0 40 CCAB Cc1nc2n(n1)CCC[C@@H]2NC(=O)[C@H]1CC(F)(F)CN1 263262214 RCWFNMSLHDNKCO-DTWKUNHWSA-N 285.298 0.535 0 40 CCAB O=C(NCCOCCn1ccnc1)c1cncc(F)c1 585150411 KODMRTISXYWOLQ-UHFFFAOYSA-N 278.287 0.864 0 40 CCAB NS(=O)(=O)CCNC(=O)c1ccc(OCC2CC2)cc1 55283234 IEXWXHIBVPDJMU-UHFFFAOYSA-N 298.364 0.494 0 40 CCAB O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)c1cnccn1 75014160 CTJNNMNHRJEGHZ-UHFFFAOYSA-N 269.264 0.576 0 40 CCAB COC1(CNS(C)(=O)=O)Cc2ccccc2C1 225720923 WBAPXAZOKCVAAS-UHFFFAOYSA-N 255.339 0.720 0 40 CCAB O=S(=O)(NC(=S)N1CCOCC1)c1ccccc1 5375792 YIQJKBHUKBFZOC-UHFFFAOYSA-N 286.378 0.582 0 40 CCAB Cc1nnc(SCC(=O)NCCc2ccccc2)n1N 5555058 SRMWTPYKPSNKSK-UHFFFAOYSA-N 291.380 0.751 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)[C@H]2CC=CCC2)n1 12482003 DBKSCTMIKTXVBC-VIFPVBQESA-N 277.328 0.919 0 40 CCAB COc1ccc(CN2CCN(CC(=O)N(C)C)CC2)cc1 22877454 LULCVGIHPMHDLE-UHFFFAOYSA-N 291.395 0.901 0 40 CCAB O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)NCC1CC1 22831786 YZTOMGYFVXMGPX-UHFFFAOYSA-N 273.292 0.216 0 40 CCAB COc1nccn2c(CNC(=O)c3cc(C)on3)nnc12 238874690 NTIWDZAOIQPLEK-UHFFFAOYSA-N 288.267 0.359 0 40 CCAB CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 47081159 GIQJZCNBOGMBFL-NSHDSACASA-N 282.365 0.833 0 40 CCAB CC(C)CO[C@@H](C)C(=O)N1CCC[C@@H](C(N)=O)C1 42382062 SCVUBXZEWNHSRB-WDEREUQCSA-N 256.346 0.771 0 40 CCAB CC1CCC2(CC1)NC(=O)N(NC(=O)[C@H]1CCCO1)C2=O 32969363 BDBSVDDCBAJPLN-OPASDULOSA-N 295.339 0.697 0 40 CCAB C[C@H](O)CNC(=O)NCCc1ccc2c(c1)OCO2 47673659 OKDGELNHZWKBDQ-VIFPVBQESA-N 266.297 0.638 0 40 CCAB Nc1ccc(S(=O)(=O)N2CCC[C@@H]2CO)cc1 42433675 LXFICKOAUSAPON-SNVBAGLBSA-N 256.327 0.414 0 40 CCAB in-vitro CCCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 2145595 NDFHHBIZCGCWAK-XHSYRHOGSA-N 251.282 0.653 0 40 CCAB O=CN[C@H](n1cnccc1=O)C(Cl)(Cl)Cl 3123951 YJMGUVAJPCCYOT-ZCFIWIBFSA-N 270.503 0.858 0 40 CCAB COCCNC(=O)NCCc1cccc(OC)c1O 72309516 INVZSWUFBKDHPZ-UHFFFAOYSA-N 268.313 0.889 0 40 CCAB COCCN(C)C[C@H]1CCCN1C(=O)[C@H]1CCOC1 106771843 BMKDKNSNUJMASS-QWHCGFSZSA-N 270.373 0.592 0 40 CCAB CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)c1cn(C)cn1)C2 108528554 WKOXEOVZFSWEKC-IAQYHMDHSA-N 290.367 0.799 0 40 CCAB C[C@H]1CN(C(=O)CNC(=O)c2ccoc2)[C@H](C)CO1 57304705 AUFPRBJXIWXTND-ZJUUUORDSA-N 266.297 0.645 0 40 CCAB CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(N)=O 58191901 ZNCKEEYIKHCOMY-SNVBAGLBSA-N 295.364 0.625 0 40 CCAB COCC(=O)N1CCN(Cc2noc(C(C)(C)C)n2)CC1 44950670 IYHRJPKXZSIHAA-UHFFFAOYSA-N 296.371 0.658 0 40 CCAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)O)c1 3308332 JWGFXWQQUMSYIQ-UHFFFAOYSA-N 271.294 0.642 0 40 CCAB CCN(CC(=O)OCC(=O)Nc1cc(C)on1)C1CC1 95454590 YDBDWAXHHUISRI-UHFFFAOYSA-N 281.312 0.949 0 40 CCAB NC(=O)[C@@H]1CN(C(=O)Cn2ccnc2)c2ccccc2O1 29594459 UZPWZAKZBYWXBY-LBPRGKRZSA-N 286.291 0.163 0 40 CCAB O=C(Cc1ccccc1F)NC[C@]1(O)CCOC1 95438492 IMWCBDNUMKFWOA-CYBMUJFWSA-N 253.273 0.636 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1ccc(F)cc1 13401164 BNUDSGMYXYNNMY-ONOSFVFSSA-N 285.296 0.919 0 40 CCAB CC(C)c1ccc(-c2nnn(CC(=O)NC(N)=O)n2)cc1 5087202 YBTLQMWGWGQDEE-UHFFFAOYSA-N 288.311 0.658 0 40 CCAB CNC(=O)COC1CN(C(=O)/C=C/c2cccc(F)c2)C1 95408069 JWIBGCNHGBVMSZ-AATRIKPKSA-N 292.310 0.812 0 40 CCAB Nc1ccccc1S(=O)(=O)NC[C@H]1CCCO1 20155311 JMSZPVZXVKHAOG-SECBINFHSA-N 256.327 0.726 0 40 CCAB O=C(O)Cn1ncn(-c2ccc(Br)cc2)c1=O 5676364 XLBDNXPQWNHQNP-UHFFFAOYSA-N 298.096 0.881 0 40 CCAB Cc1ccc2nc(CN(C)C(=O)Cn3cnnn3)[nH]c2c1 19853876 NUHRAVZYTNVDKZ-UHFFFAOYSA-N 285.311 0.516 0 40 CCAB C[C@@H]1CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C[C@@H](C)O1 16039464 WDJUNOJXIAAGMD-HTQZYQBOSA-N 298.368 0.080 0 40 CCAB O=S(=O)(Cc1ccc(Br)cc1)NCCO 68740985 AYTJRXOJXLHSST-UHFFFAOYSA-N 294.170 0.861 0 40 CCAB COC(=O)[C@@H](CNS(=O)(=O)N1CCCC1)CC(C)C 71924111 NUJHBZIUCJCGSY-LLVKDONJSA-N 292.401 0.752 0 40 CCAB Cn1cc(CN2CCN(c3nccn4ccnc34)CC2)cn1 306135626 OWFCMGKJYSGWNC-UHFFFAOYSA-N 297.366 0.785 0 40 CCAB CC1CCN(C[C@@H](O)CN2CCN(C[C@H](C)O)CC2)CC1 69968337 XFLYNNSUXXFBEO-JKSUJKDBSA-N 299.459 0.078 0 40 CCAB CN(CCS(C)(=O)=O)[C@H]1CCCN(c2cccnn2)C1 69950965 GPVIEURBOXEHDP-LBPRGKRZSA-N 298.412 0.422 0 40 CCAB CCCCN(C(=O)CS(=O)(=O)CC(=O)O)[C@H](C)CC 97095894 HZTPQACYEYLAQO-SNVBAGLBSA-N 293.385 0.913 0 40 CCAB C[C@H](CNC(=O)C(=O)NCCN(C)C)c1ccccc1 408706829 FPAXDFLIGJPOFZ-GFCCVEGCSA-N 277.368 0.584 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)N(CCO)CCO)c1C 89984772 FUZMESGTVKTDGS-UHFFFAOYSA-N 298.339 0.235 0 40 CCAB Cc1noc(COCC(=O)N2C[C@@H](C)[C@@H](N(C)C)C2)n1 76050894 ZNOMNZBGXDXLPY-KOLCDFICSA-N 282.344 0.303 0 40 CCAB CCN1CCN(CCCNc2ncnc3nc[nH]c23)CC1 22031660 CPCBSYAULHSQPE-UHFFFAOYSA-N 289.387 0.792 0 40 CCAB Cc1nc(N)nc(N)c1I 32911391 QMUTWHHZQHROTK-UHFFFAOYSA-N 250.043 0.554 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(CN)C(=O)O 218012066 FNZBPKREVZGARW-CKYFFXLPSA-N 269.322 0.227 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NCc2ccc(Cl)cc2)C1 37487322 KAWFPWMKCFUFLQ-QWRGUYRKSA-N 275.757 0.588 0 40 CCAB O=C(NC[C@H]1CNCCO1)OCc1ccccc1 39043031 ZITIVZRVVCHGSS-GFCCVEGCSA-N 250.298 0.901 0 40 CCAB CC(=O)N1CC[C@@H]1c1cc(NCC[S@](C)=O)nc(C)n1 72387641 XFPXFBGCLNLNLM-MPBGBICISA-N 296.396 0.869 0 40 CCAB CCN1CCN(c2ccc(-n3cnnc3)cc2N)CC1 70461784 DTHILWIRWBPJIM-UHFFFAOYSA-N 272.356 0.991 0 40 CCAB Cc1ccnc(NC(=S)NCCN2CCOCC2)n1 225175388 ZIPPFLFOKIJMSJ-UHFFFAOYSA-N 281.385 0.404 0 40 CCAB Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C 136942094 VFSWYCIABRLYJU-LPWJVIDDSA-N 253.298 0.154 0 40 CCAB CC(C)(CO)n1ccc2c(cnc3ccnn32)c1=O 40387510 ZYNHNYMCXCLTHC-UHFFFAOYSA-N 258.281 0.772 0 40 CCAB CNC(=O)CCC(=O)N1CC(=O)Nc2ccccc21 44998488 BYOAFCZINNHBKY-UHFFFAOYSA-N 261.281 0.498 0 40 CCAB COCCn1ncc(S(C)(=O)=O)c1Br 225649440 WJTYDMNGMPCZIA-UHFFFAOYSA-N 283.147 0.696 0 40 CCAB COC[C@@H]1COCCC12CCN(S(C)(=O)=O)CC2 96207285 UVXLKDWYEIEMFM-LLVKDONJSA-N 277.386 0.711 0 40 CCAB COCCC(=O)NCCn1ccc2ccoc2c1=O 238873235 NKIVPQQPFBBXEJ-UHFFFAOYSA-N 264.281 0.747 0 40 CCAB COc1ccc(=O)n(CCCN2C(=O)C(C)(C)N=C2O)n1 331071429 IYXUURAHCKALGV-UHFFFAOYSA-N 294.311 0.177 0 40 CCAB O=C(N[C@H]1c2ccccc2[C@@H]2CNC[C@@H]21)[C@@H]1CSCN1 96156995 XBAAOBUPOSMBOI-XUXIUFHCSA-N 289.404 0.823 0 40 CCAB Cc1nccc(C(=O)N2CCO[C@H](c3cccc(N)n3)C2)n1 257326830 WYTRPDRPYPSAKX-ZDUSSCGKSA-N 299.334 0.976 0 40 CCAB O=C(c1ccsc1)N1CC[C@](O)(CN2CCOCC2)C1 257239899 HRHGMJPBGCWYOM-AWEZNQCLSA-N 296.392 0.657 0 40 CCAB CC[C@@H](CO)NC(=O)Nc1nc(C)cc(N(C)C)n1 282764789 KTZPZNHAZDEIOQ-VIFPVBQESA-N 267.333 0.743 0 40 CCAB Cc1cc(CN2C(=O)N[C@]3(CCSC3)C2=O)on1 31078548 KPFIIPXMUHFNBE-NSHDSACASA-N 267.310 0.911 0 40 CCAB O=S(=O)(c1cccc(Cl)c1F)N(CCO)CCO 40764548 FYUOAHXFTWAXHZ-UHFFFAOYSA-N 297.735 0.454 0 40 CCAB CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)[C@@H]2CCOC2)C1 84714559 HOZIVPJBZDRDDL-UTUOFQBUSA-N 276.402 0.423 0 40 CCAB CC(C)(C)OC(=O)N1CC2(C1)[C@@H](CN)CCS2(=O)=O 91303258 HCZVHKHJUDCZEO-SECBINFHSA-N 290.385 0.369 0 40 CCAB C[C@@H]1CCN(C(=O)NCCNC(=O)c2ccn[nH]2)C[C@@H]1C 96500177 SQJLWHZOXVFXLQ-MNOVXSKESA-N 293.371 0.827 0 40 CCAB CCOC(=O)[C@@H](C)N1CC[C@H](S(=O)(=O)NC2CC2)C1 84791175 AFAHKFDOEHYATN-KOLCDFICSA-N 290.385 0.094 0 40 CCAB CCNC(=O)C(=O)NC[C@H](c1ccsc1)N(C)C 8863713 PLZVZMDWHQPNHS-SNVBAGLBSA-N 269.370 0.603 0 40 CCAB Cn1c(=O)oc(=O)c2ccc(Br)nc21 168065817 PNIVJJHKDATHDQ-UHFFFAOYSA-N 257.043 0.649 0 40 CCAB COC(=O)c1ccc(NS(C)(=O)=O)cc1OC 6667038 UGQNIPSTEHXMQA-UHFFFAOYSA-N 259.283 0.853 0 40 CCAB COC1(C)CCN(C(=O)[C@@H]2C[C@]3(CNCCO3)CO2)CC1 2056226398 QGYQFIYFKLFOAM-WFASDCNBSA-N 298.383 0.161 0 40 CCAB CCOC(=O)C(=O)Nc1nnc2n1CCCS2 17296762 JQKNXGOKYGPXIK-UHFFFAOYSA-N 256.287 0.276 0 40 CCAB C/C=C/C(=O)O[C@H](C)[C@H](O)/C=C/[C@H](O)[C@H]1CCC(=O)O1 2332241750 AXUVDXNZZQMYGZ-MRWRWLBESA-N 284.308 0.478 0 40 CCAB Cn1ccs/c1=N\C(=O)c1ccccc1OCC(N)=O 21742227 NXJLHIAQMYSBEF-SQFISAMPSA-N 291.332 0.692 0 40 CCAB CC(=O)N1CCN(c2nc(=O)c(C(C)(C)C)n[nH]2)CC1 41602251 JZWXKQJMEFOSMN-UHFFFAOYSA-N 279.344 0.131 0 40 CCAB Cc1cc(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)no1 42031907 VFTPHVQIYZOMIP-QWRGUYRKSA-N 267.329 0.822 0 40 CCAB C[C@@H](O)CNCCNCc1ccc(OCCO)cc1 22937254 HAOAAMGIMWEJFX-GFCCVEGCSA-N 268.357 0.118 0 40 CCAB c1cnnc(NC[C@H]2CN(C[C@@H]3CCOC3)CCO2)c1 78893475 JUJWGPRFHCYFFI-STQMWFEESA-N 278.356 0.626 0 40 CCAB CN1CC[C@@H](NC(=O)Cc2cccc(F)c2)C1=O 78845142 OCGIRXOIIPFZII-LLVKDONJSA-N 250.273 0.715 0 40 CCAB CN(C)CCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C 1657076 IJFJFRPLZGPBSN-UHFFFAOYSA-N 299.425 0.983 0 40 CCAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CC3)ccc21 3448736 RQRHNWBSKLOQTH-UHFFFAOYSA-N 273.292 0.602 0 40 CCAB CCOC(=O)[C@H](NC(=O)Cc1ccccc1)C(=O)O 3633183 HTJXPKLOSPOOJY-LLVKDONJSA-N 265.265 0.362 0 40 CCAB O=C(Nc1ccc2c(c1)C(=O)NC2=O)C1=COCCO1 4275466 PCLFLFVLGNLBPR-UHFFFAOYSA-N 274.232 0.397 0 40 CCAB C[C@H]1CN(CCNC(=O)CCc2cnn(C)c2)C[C@@H](C)O1 54842302 MOZMDPMWAACBGJ-BETUJISGSA-N 294.399 0.578 0 40 CCAB CNC(=O)c1ccc(N2C(=O)c3cncnc3C2=O)cc1 6452366 FXSVKXTXZHMTJW-UHFFFAOYSA-N 282.259 0.637 0 40 CCAB Cc1cn(Cc2nnc(C(C)C)o2)c(=O)[nH]c1=O 72120039 DLGIQCXAZWQVPG-UHFFFAOYSA-N 250.258 0.400 0 40 CCAB CCN(CC)C(=O)Cn1nc2c3ccccc3ncn2c1=O 57467168 VUJWOBBKSSOZEY-UHFFFAOYSA-N 299.334 0.913 0 40 CCAB COC(=O)CCN1C(=O)NC2(CCCCC2)C1=O 9869042 QAPBAMUTNPXTGI-UHFFFAOYSA-N 254.286 0.804 0 40 CCAB CC(=O)[C@@H](C)n1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O 9789656 KVBJYWBWRMXKGA-SSDOTTSWSA-N 290.279 0.399 0 40 CCAB CCNC(=O)C(=O)NCc1nc(-c2ccco2)no1 44908270 BBZSNZJEIJZVFG-UHFFFAOYSA-N 264.241 0.082 0 40 CCAB NC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1 12793811 INAZPSBDDHPNSL-UHFFFAOYSA-N 276.340 0.758 0 40 CCAB O=C(NC[C@H]1CCCO1)c1cccc(-n2cnnn2)c1 3378365 DMPFAPRHPKXLTG-GFCCVEGCSA-N 273.296 0.571 0 40 CCAB NC(=O)NC(=O)/C=C\C(=O)OCCc1ccccc1 104328741 MQSZERDEZYCQCR-SREVYHEPSA-N 262.265 0.523 0 40 CCAB O=S(=O)(NC[C@H]1CCOC1)N1CCCCCC1 45743127 HKXUPDZHGXZGCW-LLVKDONJSA-N 262.375 0.733 0 40 CCAB COCC(=O)NCc1ccnc(-n2ccnc2C)c1 47014078 YMRRLUZYUIMAIV-UHFFFAOYSA-N 260.297 0.838 0 40 CCAB O=C(NCC(=O)N1CCCC1)NCc1ccco1 49085098 AXAHESHDCLFMCV-UHFFFAOYSA-N 251.286 0.701 0 40 CCAB C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O 4298427 BXUOABIVUVVWJH-ZETCQYMHSA-N 251.238 0.661 0 40 CCAB C[C@H]1CCC[C@@H]1NC(=O)CCS(=O)(=O)N(C)C 97032185 DVBXCQURMINFCP-UWVGGRQHSA-N 262.375 0.573 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)NCCc2ccccn2)C1 65452742 KQTJZDMQPWFQDD-AWEZNQCLSA-N 290.367 0.934 0 40 CCAB Cc1nnc(NC(=O)CCCS(C)(=O)=O)s1 71554889 WANKMSSWOZEBOV-UHFFFAOYSA-N 263.344 0.610 0 40 CCAB CC(=O)NCC(=O)NCc1ccc(C)nc1N1CCCC1 97080340 RFADUZUWEBVTBK-UHFFFAOYSA-N 290.367 0.743 0 40 CCAB CCOc1ccc2c(c1)c(=O)c(C(=O)NCCO)cn2C 22237101 NLUYNKGMTNFTPW-UHFFFAOYSA-N 290.319 0.659 0 40 CCAB CSCC(=O)N1CCCN(c2cccnn2)CC1 71860307 RGBTYUZZBJNLDE-UHFFFAOYSA-N 266.370 0.878 0 40 CCAB COc1ccccc1[C@@H]1C[C@@H]1NC(=O)c1n[nH]c(=O)[nH]1 69631070 DFZYSJLEVZLNEG-IUCAKERBSA-N 274.280 0.393 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C[C@@H]2CCC=CO2)C1 97105555 SRYBCPMUDJPYNI-RYUDHWBXSA-N 274.386 0.693 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)COc1ccc(F)cc1 72679411 LDTRZJHYCRVZOE-NSHDSACASA-N 266.272 0.681 0 40 CCAB COCC(=O)NCCn1nc(-c2cccs2)n(C)c1=O 36708596 JQAMLTYVSNDBLD-UHFFFAOYSA-N 296.352 0.073 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(CN)CN 218023670 KHBDGLZRRXTTKR-NEPJUHHUSA-N 268.382 0.491 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CO 218498034 XMJWYDCUERUNGV-DCAQKATOSA-N 259.302 0.026 0 40 CCAB Cc1nn(C)c2c(=O)n(C)c(N3CCCCC3)nc12 32651561 KJNAXWWPFTVVNN-UHFFFAOYSA-N 261.329 0.966 0 40 CCAB O=C(c1cc([C@@H]2CCCNC2)n[nH]1)N1CCOCC1 72348357 XRFSNDPCOWWNMT-SNVBAGLBSA-N 264.329 0.349 0 40 CCAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCC1 32721241 RFTIHCVGTDWYJD-UWVGGRQHSA-N 250.298 0.394 0 40 CCAB CC(C)[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136342235 WQAGSWMDHCGAIU-ZOWXZIJZSA-N 289.379 0.777 0 40 CCAB COc1ccc(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1Cl 222651007 IEJVAFKIYGGMNI-UHFFFAOYSA-N 296.666 0.886 0 40 CCAB CNC(=O)CN1CC[C@]12CCN(C(=O)c1cccn1C)C2 96076014 IQJZRVHKVGLLIL-HNNXBMFYSA-N 290.367 0.062 0 40 CCAB O=C(O)[C@@H]1CCN(c2nc(=O)cc(C(F)(F)F)[nH]2)C1 96516720 JYWMLGMDUHFJEU-RXMQYKEDSA-N 277.202 0.700 0 40 CCAB CC1(C)CN(CCNS(=O)(=O)CC2CCC2)CCO1 97103198 YUECDQBIUQOILF-UHFFFAOYSA-N 290.429 0.817 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1cccc(F)c1O 257277596 NYPXEAHKUMCMII-CKYFFXLPSA-N 269.272 0.535 0 40 CCAB Cc1ccnc(OC[C@H]2CCS(=O)(=O)C23CN(C)C3)n1 253480502 XHHCCLWJRBJRKY-LLVKDONJSA-N 297.380 0.283 0 40 CCAB CNC(=O)CN1CCC[C@@H](c2ccnc(O)n2)C1 257316728 VGSMJBOVJISVBY-SECBINFHSA-N 250.302 0.108 0 40 CCAB Cc1ccc(=O)n(CC(=O)N2CC[C@H](c3ccn[nH]3)C2)n1 257287054 POHXQQVPZXHYTL-NSHDSACASA-N 287.323 0.291 0 40 CCAB CNC(=O)[C@H]1COC2(CN(CC3CC3)C2)CN1CC1CC1 585109442 PBDOJQHPVMCAJM-CQSZACIVSA-N 293.411 0.308 0 40 CCAB Cn1cnc2c1C[C@@H](CO)N(CC1CCOCC1)C2 585094580 CFFATVGFINSUOL-LBPRGKRZSA-N 265.357 0.566 0 40 CCAB CNC(=O)[C@@H]1CO[C@@H]2CCN(C(=O)C3(F)CCC3)C[C@@H]2C1 585108877 AYOQSUOVIHRXRH-SDDRHHMPSA-N 298.358 0.878 0 40 CCAB COCCN1CCC(NC(=O)c2cc(C)on2)CC1 49442220 RYLVMLPZHDVNHZ-UHFFFAOYSA-N 267.329 0.824 0 40 CCAB C[C@@H]1CN(Cc2nnnn2Cc2ccccc2)CCO1 40479494 HCJLXINWZWMQNG-GFCCVEGCSA-N 273.340 0.942 0 40 CCAB Cn1c(=O)[nH]cc(C(=O)N2CCc3ccccc3C2)c1=O 75172467 QNEPPNAAVWJBEH-UHFFFAOYSA-N 285.303 0.272 0 40 CCAB CC(=O)NCC(=O)Nc1cnn(C2CCOCC2)c1 96384204 SGUDMQRJGNGIPB-UHFFFAOYSA-N 266.301 0.309 0 40 CCAB Cc1cccnc1CNS(=O)(=O)N1CCOCC1 104753361 GNYIPPMSAQOXKD-UHFFFAOYSA-N 271.342 0.057 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@@H](O)C2)c(F)c1 95433002 FYIMKVOZVZUCJH-SECBINFHSA-N 259.302 0.889 0 40 CCAB CCN1CCN(c2ncc(C(=O)O)c(C)n2)CC1 11729832 JNBHQHOWCGUKAX-UHFFFAOYSA-N 250.302 0.625 0 40 CCAB CNC(=S)N[C@H]1CCCC[C@H]1NC(=S)NC 17212207 CKAAMWWUFKCEPZ-OCAPTIKFSA-N 260.432 0.485 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@H](O4)C(=O)[C@H]23)cc1 12420508 LEMKRLXDXXQHNC-RDBQEKCUSA-N 275.260 0.739 0 40 CCAB Cc1ccc(O[C@@H]2CCN(C(=O)Cn3cncn3)C2)nc1 238921405 TYPKOWSWZALLGX-GFCCVEGCSA-N 287.323 0.661 0 40 CCAB O=C(C1=NO[C@@]2(CCCNC2)C1)N1CC(F)(C2CC2)C1 2056226122 KUELXCPKZMAVKY-ZDUSSCGKSA-N 281.331 0.845 0 40 CCAB O=C(NCCc1ccccc1)C(=O)Nc1ccon1 10326301 WNALEEANUSHPNA-UHFFFAOYSA-N 259.265 0.972 0 40 CCAB COC[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)OCCO2 10326411 LMYLXJHGUQLZLG-VIFPVBQESA-N 294.307 0.547 0 40 CCAB NC(=O)C(=O)NC[C@H](O)c1cc(-c2ccco2)cs1 1775967900 FZOXGFOOFMJBDD-QMMMGPOBSA-N 280.305 0.643 0 40 CCAB O=C(/C=C/c1cccnc1)N1C[C@H]2C[C@H]1CS2(=O)=O 575616572 QMAMXBCDPBTXEP-HEKLCECKSA-N 278.333 0.493 0 40 CCAB O=Cc1ccc(OCCN2CCN(CCO)CC2)cc1 20131534 AUTJZNCJUGOBBR-UHFFFAOYSA-N 278.352 0.488 0 40 CCAB COC(=O)C(C)(C)NC(=O)Cc1c(C)nn(C)c1C 40074089 RJQVDGSDUIKPFS-UHFFFAOYSA-N 267.329 0.647 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2cccc(O)c2)NC(=S)N1 71773 HPRKIMMVEFGZOH-SNVBAGLBSA-N 263.322 0.670 0 40 CCAB CC1(C)NC(=O)N(C[C@@H](O)COCc2ccccc2)C1=O 48538 LZIDCLUHNJNNNV-GFCCVEGCSA-N 292.335 0.895 0 40 CCAB Cc1ccccc1-c1nnnn1[C@H]1CC(=O)[C@@H]2OC[C@H]1O2 34418 LEMGOYJNKDIXDH-ZKYQVNSYSA-N 286.291 0.904 0 40 CCAB Cc1ncsc1C(=O)NC[C@@H](C)N1CCOCC1 40529883 XQPVQJCJCSUQBE-SECBINFHSA-N 269.370 0.902 0 40 CCAB NS(=O)(=O)c1ccc(CCC(=O)Nc2cn[nH]c2)cc1 40512169 UUHYJEBKJHPODA-UHFFFAOYSA-N 294.336 0.628 0 40 CCAB CC1=NN(CC(C)C)C(=O)[C@H]1C(=O)Nc1nncs1 101186859 OASTUWCYIVSCFU-MRVPVSSYSA-N 281.341 0.967 0 40 CCAB Fc1ccc(N2CCN(c3ccc4nnnn4n3)CC2)cc1 32871751 QTYNSMLKSIGPHZ-UHFFFAOYSA-N 299.313 0.985 0 40 CCAB Cn1ccnc1SCCNc1ccc2nnnn2n1 23053341 LTGAEEAYXQIGQH-UHFFFAOYSA-N 276.329 0.457 0 40 CCAB COc1cc(CO)cc(Br)c1OCC(N)=O 484979 MQNCMJOIJUHTNH-UHFFFAOYSA-N 290.113 0.814 0 40 CCAB OC[C@H]1CCCN(c2cc(N3CCC[C@H](O)C3)ncn2)C1 95351513 AIHCIJFXGPRHAW-STQMWFEESA-N 292.383 0.646 0 40 CCAB C[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)N1CCC(CO)CC1 106075265 RHTCJOKJALXMGX-UPJWGTAASA-N 284.400 0.715 0 40 CCAB Cc1[nH]ncc1S(=O)(=O)NCc1cccc(C(=O)O)c1 37730506 YCUWGTURFMRMRC-UHFFFAOYSA-N 295.320 0.895 0 40 CCAB CCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 57355879 SXHZMFORKBRGDQ-CHWSQXEVSA-N 262.309 0.721 0 40 CCAB CCCCN(C)S(=O)(=O)NC1CCC(O)CC1 35233593 GURVUUWDWFOSRO-UHFFFAOYSA-N 264.391 0.856 0 40 CCAB CC[C@H](C)NC(=O)CN1CCN(Cc2nc(C)no2)CC1 44743750 DZPRSIQEEGBZTE-NSHDSACASA-N 295.387 0.410 0 40 CCAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 10372535 LHIVSLNTQURQMU-LLVKDONJSA-N 292.335 0.898 0 40 CCAB O=C(NCc1ccccn1)[C@H]1CC(=O)N(CC2CC2)C1 46115629 KKHGAMPJSWEOAH-LBPRGKRZSA-N 273.336 0.956 0 40 CCAB CS(=O)(=O)NCc1ccc(-n2cccn2)nc1 48904093 MLNFSBVAELEEHI-UHFFFAOYSA-N 252.299 0.317 0 40 CCAB CS(=O)(=O)Nc1ccc(N2CCOCC2)c2nonc12 6502342 BSXDSAOWBDQOGM-UHFFFAOYSA-N 298.324 0.431 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CN(C)CCNC(=O)N(C)C 95456029 FXHPZMXIEJIKSE-QWHCGFSZSA-N 298.431 0.884 0 40 CCAB O=C(NC[C@@H](O)Cc1ccccc1)c1csnn1 95417033 BSYYSCLHVIPVFN-JTQLQIEISA-N 263.322 0.872 0 40 CCAB CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cn1 4944993 GOOBIKOWUWDCJO-SECBINFHSA-N 287.341 0.388 0 40 CCAB OCCN1CCN(Cc2nc3c(F)cccc3[nH]2)CC1 71795909 PDXBZGJHRFDMTD-UHFFFAOYSA-N 278.331 0.812 0 40 CCAB NC(=O)NC(=O)Cn1c(=O)oc2cc(Cl)ccc21 7866504 LCLMTLGXRRVIND-UHFFFAOYSA-N 269.644 0.443 0 40 CCAB c1cnn(CCN2CCO[C@H](Cn3cccn3)C2)c1 69415292 VYCDJDUOWKUXHR-ZDUSSCGKSA-N 261.329 0.481 0 40 CCAB COCCNC(=O)[C@@H]1CN(Cc2ccccc2)CCO1 71921752 WOPCWSHPXBEYCT-AWEZNQCLSA-N 278.352 0.650 0 40 CCAB CO[C@@H](CNC(=O)N[C@@H]1CCCNC1=O)c1ccccc1 69600583 BORJJIVPWIXTOJ-OLZOCXBDSA-N 291.351 0.952 0 40 CCAB O=C(CN1CCC[C@H]1Cn1cccn1)Nc1nncs1 69771325 FKVGSYQSACOSPW-JTQLQIEISA-N 292.368 0.838 0 40 CCAB CS(=O)(=O)NCc1nc(CCc2ccccc2)no1 72541764 IGJKPFNJLHMLFY-UHFFFAOYSA-N 281.337 0.904 0 40 CCAB Cn1nnc2c1CCN[C@H]2COCCN1CCCC1 306131726 KNVYXMOOSFCLOZ-NSHDSACASA-N 265.361 0.114 0 40 CCAB COc1cc2[nH]c(=O)oc(=O)c2c(OC)c1OC 39214232 DRDVRYQYAJVTJF-UHFFFAOYSA-N 253.210 0.507 0 40 CCAB NCC(=O)N1CC[C@@H](CNC(=O)OCc2ccccc2)C1 79412198 RIQLDGCWMMBZOO-ZDUSSCGKSA-N 291.351 0.720 0 40 CCAB NC(=O)CCc1cccc(C2CCN(C(=O)CO)CC2)n1 72360527 BLKFRFGWQLEUFY-UHFFFAOYSA-N 291.351 0.198 0 40 CCAB Cc1cc(C)n(-c2ccc(N(C)CC(=O)O)nn2)n1 217511092 GVOXZIDKFYLXRB-UHFFFAOYSA-N 261.285 0.800 0 40 CCAB COCCC(=O)N1CCC[C@@H]1Cc1nccn1C 72383354 JVQGMXDHMNNLSR-LLVKDONJSA-N 251.330 0.990 0 40 CCAB O=C(Cc1cccs1)NC[C@@H](O)Cn1ccccc1=O 211127731 IXGGVXLZZFRCBK-LLVKDONJSA-N 292.360 0.630 0 40 CCAB OCCOc1cncc(N2CCC[C@H](n3cccn3)C2)n1 132281646 UHLJQADAZACRNJ-LBPRGKRZSA-N 289.339 0.886 0 40 CCAB O=C(c1nnn(-c2ccc(Cl)cc2)n1)N1CC(O)C1 75163678 MXXMTRDJBHQPJB-UHFFFAOYSA-N 279.687 0.132 0 40 CCAB CC(C)CCNC(=O)c1n[nH]c2c1CS(=O)(=O)CC2 41120953 YNNCFCJNQRXPSI-UHFFFAOYSA-N 285.369 0.657 0 40 CCAB O=C1CNc2ncnc(NCCc3ccccn3)c2N1 41121374 UUCQUQXHELSKJD-UHFFFAOYSA-N 270.296 0.890 0 40 CCAB CNc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 226280381 QVJDJAGYNGBLJU-UHFFFAOYSA-N 269.370 0.810 0 40 CCAB Cn1c(N2CC[C@H](C(=O)O)C2)nc2c(c1=O)CCC2 96516826 VQSOHLXTOURFLL-QMMMGPOBSA-N 263.297 0.180 0 40 CCAB COCCNC(=O)CN1CCN(c2ccc(C)cn2)CC1 96429097 GSSBKOYWMMAZOF-UHFFFAOYSA-N 292.383 0.275 0 40 CCAB CS(=O)(=O)N1CCC2(CCN(CC3CC3)C2=O)CC1 96046888 CGNRCNNBVCJYBJ-UHFFFAOYSA-N 286.397 0.671 0 40 CCAB Cc1ccc(N2CC3(CCN(S(C)(=O)=O)C3)C2)nn1 96202610 YIYSYYPTIQEUIR-UHFFFAOYSA-N 282.369 0.257 0 40 CCAB CCCC[C@H](C(N)=O)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 245257196 WTSQKRDNWNFDJU-PREPNJAASA-N 276.336 0.838 0 40 CCAB CC(=O)N1CCC[C@H]1c1nccc(CNS(C)(=O)=O)n1 257338741 YYUGJTZYDXDMHC-NSHDSACASA-N 298.368 0.209 0 40 CCAB O=C(O)CCC(=O)N1CCOC[C@@H]1c1ccn[nH]1 257344267 ZWJFZKBCTGBXEU-SECBINFHSA-N 253.258 0.174 0 40 CCAB Cc1noc([C@@H]2CN(C3CCOCC3)CCO2)n1 257312392 UNSQUSSTXDKFON-NSHDSACASA-N 253.302 0.930 0 40 CCAB NC[C@]1(O)CCCN(c2ccnc3cccnc23)C1 257335633 YLDBHJPKPIMNGF-CQSZACIVSA-N 258.325 0.920 0 40 CCAB Cn1cc(NC(=O)N2CCC(O)(C3CCC3)CC2)nn1 931511362 FQJIFULUPSRMJC-UHFFFAOYSA-N 279.344 0.974 0 40 CCAB Cc1cc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)[nH]n1 72269072 OHJOFUZRQXGGCT-OLZOCXBDSA-N 278.356 0.389 0 40 CCAB CCc1nc(C)c(C(=O)N2CCNC(=O)CC2)s1 50627746 NEULOJZOCVVYLZ-UHFFFAOYSA-N 267.354 0.976 0 40 CCAB S=c1[nH]cnc2c1ncn2CCN1CCOCC1 15220090 BZVSMQOYOXOQNV-UHFFFAOYSA-N 265.342 0.821 0 40 CCAB O=C(CCn1ccn2nccc2c1=O)N1CCCC1 1888864210 QOXYNIJQFZXJSZ-UHFFFAOYSA-N 260.297 0.509 0 40 CCAB COc1cccc(CNC(=O)CN2C(=O)CN(C)C2=O)c1 24761864 WZZIPVUCLZDYQW-UHFFFAOYSA-N 291.307 0.205 0 40 CCAB CCOC(=O)N1CCN(Cc2nnc(C)n2C)CC1 47540941 NKWODKFXNUAFOE-UHFFFAOYSA-N 267.333 0.398 0 40 CCAB Cn1cnn(Cc2cn3cc(Cl)ccc3n2)c1=O 95442527 JVCAVSJVYXLBCK-UHFFFAOYSA-N 263.688 0.931 0 40 CCAB O=C1[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]2CCN1CCO 1565546313 ZEMNOCGJYUCXHT-GHMZBOCLSA-N 284.331 0.178 0 40 CCAB COc1ccc([C@@H](O)CNC(=O)c2ccc(O)nn2)cc1 31585864 XBBJCYVYISLEJM-LBPRGKRZSA-N 289.291 0.654 0 40 CCAB CCNC(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F 40541473 HGZNDHXXDSUPEC-JTQLQIEISA-N 294.277 0.879 0 40 CCAB CC(=O)NCCNC(=O)c1ccc(C)c(S(C)(=O)=O)c1 40549756 YQWQMHRJQYWNHS-UHFFFAOYSA-N 298.364 0.264 0 40 CCAB COCCOc1ncccc1C(=O)NCC(=O)NC1CC1 52982329 YOEKHJZOVVVUQC-UHFFFAOYSA-N 293.323 0.115 0 40 CCAB CN1CCN(C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)CC1 32975368 LLYRDDCPKSABSS-GXFFZTMASA-N 283.397 0.214 0 40 CCAB CCCc1cc(C(=O)NCCS(C)(=O)=O)[nH]n1 53299274 GKLIHIYLBMPFNY-UHFFFAOYSA-N 259.331 0.137 0 40 CCAB O=C(Nc1ccc(Cl)cc1)[C@@H](O)[C@@H](O)C(=O)O 164349 JLBJYGCSAOHRPK-JGVFFNPUSA-N 259.645 0.085 0 40 CCAB CC(C)COC(=O)N1N=N[C@@H]2[C@H]1[C@H]1CC(=O)[C@@H]2O1 1626081 FUQLHILUPYDCDM-KYXWUPHJSA-N 253.258 0.939 0 40 CCAB CC(=O)c1ccccc1OC[C@@H](O)CNC(C)(C)CO 2701414 LNWQUNHZIPETBU-LBPRGKRZSA-N 281.352 0.989 0 40 CCAB c1ccc(Nc2nc3nonc3n3nnnc23)cc1 1269775 LHYCRYQPKGHBKA-UHFFFAOYSA-N 254.213 0.799 0 40 CCAB c1nc2nc3c(c(N4CCOCC4)n2n1)CCCC3 1351020 OWEVBHITWQGZKS-UHFFFAOYSA-N 259.313 0.840 0 40 CCAB Cn1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)cn1 25309492 LDESGKUGIZHDLK-UHFFFAOYSA-N 283.295 0.712 0 40 CCAB CCn1nc(C)c(S(=O)(=O)NCCOC)c1C 28577484 UNGHRKWWYMYEJG-UHFFFAOYSA-N 261.347 0.445 0 40 CCAB O=S(=O)(C[C@@H](O)CO)c1ccc2ccccc2c1 72263617 USBXPADHKOAOHY-LBPRGKRZSA-N 266.318 0.967 0 40 CCAB COc1ncccc1NC(=O)N[C@@H]1CCCNC1=O 58167173 DSTXTJSTSYJMMJ-MRVPVSSYSA-N 264.285 0.490 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]16CCC[C@@]56[C@@H]2[C@H]43 104284127 HZYORRWLOHIHCH-GHGNKJPESA-N 257.293 0.120 0 40 CCAB O=C(O)CCCCCNC(=O)CCN1CCOCC1 2255569 JBJTWEQKCAUHIR-UHFFFAOYSA-N 272.345 0.470 0 40 CCAB C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCO[C@H](C)C1 25837479 AMYPAUCCMXVTTC-BDAKNGLRSA-N 297.380 0.895 0 40 CCAB CCc1nnsc1C(=O)NCCCN1CCCC1=O 36684407 LGZQAPHHLMVXCM-UHFFFAOYSA-N 282.369 0.843 0 40 CCAB O=C(c1cnc2sccn2c1=O)N1CCOCC1 6477020 XZWVXFAJVGQHLB-UHFFFAOYSA-N 265.294 0.228 0 40 CCAB CO[C@@H](C)C(=O)NCCc1n[nH]c(=S)n1C1CC1 67079706 UHRGUXIZZLNTAO-ZETCQYMHSA-N 270.358 0.969 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(Cc3ncc[nH]3)C2)C1=O 95402403 BATMPSIVRXHSCF-CYBMUJFWSA-N 277.328 0.314 0 40 CCAB O=C1CCN(C[C@@H](O)c2ccccc2F)CCN1 68334175 SYPHKQXNADNVJY-GFCCVEGCSA-N 252.289 0.681 0 40 CCAB CC(=O)N1CCC(CSc2n[nH]c(=O)n2C)CC1 71858776 OHIYDVAUVFUMMO-UHFFFAOYSA-N 270.358 0.459 0 40 CCAB CC(C)NC(=O)CCN1CCN(C[C@@H](C)O)[C@@H](C)C1 71864497 NMCOIWJBXNMENL-QWHCGFSZSA-N 271.405 0.288 0 40 CCAB Cc1csc(NC(=O)NC[C@H]2CC[C@H](C(N)=O)O2)n1 95413847 KLOZGGNJLWEODL-HTQZYQBOSA-N 284.341 0.606 0 40 CCAB CC(C)NC(=O)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 95410050 LSNMYLPQPLIXDK-VIFPVBQESA-N 279.344 0.806 0 40 CCAB CCCc1nc(CN2CCO[C@H](CN(C)C)C2)no1 69849298 BIHHNNQALSARMU-LLVKDONJSA-N 268.361 0.785 0 40 CCAB Cc1cc(C(=O)N2CCC[C@H](n3cncn3)C2)n[nH]1 84110060 DFJVCOCDGLGOSH-JTQLQIEISA-N 260.301 0.787 0 40 CCAB COC[C@H](NCC(=O)N1C[C@@H](C)O[C@H](C)C1)C1CC1 97049011 VVRNLCDGEQVBQL-WZRBSPASSA-N 270.373 0.637 0 40 CCAB C[C@@H](O)[C@](O)(Cn1cncn1)c1cc(F)ccc1F 85577588 WYBYSZZTJKCLBE-PRHODGIISA-N 269.251 0.825 0 40 CCAB O=C(NCCc1n[nH]c(=O)[nH]1)c1ccc(-n2ccnc2)cc1 75092704 DNYNKCPDHGVKSI-UHFFFAOYSA-N 298.306 0.256 0 40 CCAB Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)c(=O)[nH]1 75118333 IZBLDFHEAFTWAY-UHFFFAOYSA-N 299.334 0.436 0 40 CCAB CNC(=O)c1sc(CN2CCOCC2)nc1C 76316273 BUYCPZLVPUQJJK-UHFFFAOYSA-N 255.343 0.643 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C1(CO)CO 218354284 ZZFZFVLYVJDSGY-WDEREUQCSA-N 290.768 0.821 0 40 CCAB O=C([C@H]1C[C@@H](O)CN1)N1CCC(Oc2ccccc2)CC1 37650886 ARPZWPJTEPVZGG-IUODEOHRSA-N 290.363 0.779 0 40 CCAB O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccccn1 70644131 MSRRODVAAYRXBB-UHFFFAOYSA-N 296.290 0.463 0 40 CCAB CC(=O)N(C)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)C(C)C 79417928 WPTRVKASVHYJAX-XQQFMLRXSA-N 269.389 0.875 0 40 CCAB O=C1O[C@@H]2C[C@H]1N(C(=O)/C=C/c1ccc3c(c1)OCO3)C2 75162309 YJQLRRJDECGQKU-JTNORFRNSA-N 287.271 0.955 0 40 CCAB Cn1nc(C(=O)N2CCCCC2)c2c1CCS(=O)(=O)C2 41070387 REXSWXYKNQRNBZ-UHFFFAOYSA-N 297.380 0.517 0 40 CCAB CN1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1 514290203 VMCKDJFZCQFCRI-SCZZXKLOSA-N 254.311 0.040 0 40 CCAB biogenic,in-vitro CN(CCC(=O)N1CCOCC1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 96419637 UOKXLSAEAXRJHZ-YUELXQCFSA-N 296.411 0.981 0 40 CCAB CS(=O)(=O)C[C@]1(c2ccccc2)OC[C@@H](CO)O1 96531620 VVMPTHSLSIJDQL-NEPJUHHUSA-N 272.322 0.292 0 40 CCAB Cc1cc(NC(=O)CCNc2ncccn2)nn1C 95477256 RMBNHJFHNNHSBU-UHFFFAOYSA-N 260.301 0.959 0 40 CCAB COC[C@@H]1c2nnn(C)c2CCN1C(=O)c1cccn1C 96045257 ZTTQXICIODHRJG-GFCCVEGCSA-N 289.339 0.540 0 40 CCAB CC(=O)N1CCC[C@@]1(C(=O)N1CCCC1)c1cnccn1 257315335 VAWFKEDQSWHAES-HNNXBMFYSA-N 288.351 0.937 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)C1 257286141 PKLMPDOGPXMCBS-OAHLLOKOSA-N 294.399 0.846 0 40 CCAB CN(C)[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1O 257270719 MVJXGSJWFYSVLR-GHMZBOCLSA-N 276.327 0.945 0 40 CCAB Cn1cnc2c1C[C@@H](CO)N(C(=O)c1ccccn1)C2 585094761 LQFJBVORBBPRNG-JTQLQIEISA-N 272.308 0.375 0 40 CCAB CCS(=O)(=O)NCCNC(=O)C1(C)CCCC1 69416770 LVOPPUNAIYTHNR-UHFFFAOYSA-N 262.375 0.622 0 40 CCAB CS(=O)(=O)N1CCCSC[C@H]1CN1CCOCC1 90609221 XSVGSOZMLYGOCV-LLVKDONJSA-N 294.442 0.086 0 40 CCAB COc1ncccc1CNC(=O)CCn1cccn1 42494439 PGIRDVIQAKATJG-UHFFFAOYSA-N 260.297 0.993 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN(CCCCO)CC1 95950594 SHBMENSYKBYIHD-ZDUSSCGKSA-N 258.406 0.784 0 40 CCAB CC(C)[C@@]12O[C@@]3(O)C[C@@]1(CC(=O)[C@]3(C)O)[C@H](C)CC2=O 1772591583 HALUFSLUMPHPHB-UTOMHMCBSA-N 282.336 0.809 0 40 CCAB O=S(=O)(O)[C@@H]1C[C@H]2[C@@H](c3ccccc31)N1ON2O1 5707374 XYUIPHRAAPDCSO-IVZWLZJFSA-N 270.266 0.753 0 40 CCAB O=C(Cn1cncn1)Nc1ccc2c(c1)OCC(=O)N2 19346194 OYBVFAXEHYPEMZ-UHFFFAOYSA-N 273.252 0.248 0 40 CCAB COc1ccc2c(c1)[C@H](O)[C@H](CO)[C@H](C(=O)O)C2 4777629 KPCMTAWMDDCLHG-UTUOFQBUSA-N 252.266 0.594 0 40 CCAB CN(C(=O)c1cccn(C)c1=O)C1CN(c2ccccn2)C1 1888843809 AWFZKHIQXPZBJH-UHFFFAOYSA-N 298.346 0.741 0 40 CCAB OC[C@@]12CCC[C@@H]1CN(c1ncnc3n[nH]cc13)C2 1888844289 QTXNUBSATMERKU-RNCFNFMXSA-N 259.313 0.952 0 40 CCAB CC(C)CNC(=O)N1CC(Oc2ccnc(C(N)=O)c2)C1 1889128488 TUVBCTSGYODARJ-UHFFFAOYSA-N 292.339 0.609 0 40 CCAB CCN(C(=O)c1ccc(F)cc1)[C@@H]1CC(=O)NC1=O 103388409 XFBHLXYIGUZTIS-SNVBAGLBSA-N 264.256 0.703 0 40 CCAB Nc1nccnc1C(=O)NCc1nnc2ccccn12 22243218 YSLPYWZLWSZJQJ-UHFFFAOYSA-N 269.268 0.032 0 40 CCAB CN(CCC(=O)O)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 37931749 GRZOOJIBODBZBR-JTQLQIEISA-N 282.340 0.711 0 40 CCAB CCOC[C@H]1CN(C(=O)c2cc[nH]n2)Cc2cn(C)nc21 1565548403 CJPWIIWEHAWYSE-LLVKDONJSA-N 289.339 0.919 0 40 CCAB O=C1C[C@H]2CS(=O)(=O)C[C@H]2N1Cc1cccnc1 4036199 WKNCYRYHFFTYMO-WDEREUQCSA-N 266.322 0.227 0 40 CCAB OCCCN1CNC(=S)N(c2ccccc2)C1 19945014 RVUYJIVBDOBSPD-UHFFFAOYSA-N 251.355 0.981 0 40 CCAB Cc1cnc(C(=O)NCc2cccnc2-n2cncn2)cn1 40108919 GHGUOPULWDWWQI-UHFFFAOYSA-N 295.306 0.691 0 40 CCAB CC(=O)N1CCN([C@@H](C)C(=O)Nc2cc(C)no2)CC1 40487681 QVZACHQUMRIBIW-JTQLQIEISA-N 280.328 0.474 0 40 CCAB CC1CCN(c2ccc(=O)n(CC(=O)NC3CC3)n2)CC1 61721029 ZGJBVOJKPPXCFC-UHFFFAOYSA-N 290.367 0.758 0 40 CCAB CC[C@@H](CO)NCc1ccc(OCC(N)=O)c(OC)c1 4657804 NRHRAIDGPQQKQW-NSHDSACASA-N 282.340 0.420 0 40 CCAB CC(CO)(CO)NCc1noc(C2CCCCC2)n1 95978747 AVJSRTLIPPIBLS-UHFFFAOYSA-N 269.345 0.950 0 40 CCAB Cc1nc(C(=O)N2CCN(Cc3ccccn3)CC2)no1 95980684 YBHYSDLXEPBYAC-UHFFFAOYSA-N 287.323 0.731 0 40 CCAB CC1(C)O[C@H]2CO[C@@]3(COC(C)(C)O3)[C@H](O)[C@H]2O1 34520208 NFHXOQDPQIQPKT-APOZVJGGSA-N 260.286 0.377 0 40 CCAB CCCN(CCN(C)C)C(=O)c1ccc(=O)n(C)c1 95955830 OIXYJABDSLGLCW-UHFFFAOYSA-N 265.357 0.799 0 40 CCAB O=C1CS(=O)(=O)CC(=O)N1Cc1ccc(F)cc1 1396902 XANPYPUSTJQJSP-UHFFFAOYSA-N 271.269 0.109 0 40 CCAB COc1ccc(OCC(=O)N2CCN(C=O)CC2)cc1 10282614 QOJCILIOINOAQE-UHFFFAOYSA-N 278.308 0.375 0 40 CCAB Cn1nccc1C(=O)N[C@@]1(C(=O)O)CCSC1 43511087 XFCSIGGNGWVRJL-JTQLQIEISA-N 255.299 0.110 0 40 CCAB COc1ccc(C2=CCN(CC(=O)NC(N)=O)CC2)cc1 48014460 MOSSLQIWPPRDDX-UHFFFAOYSA-N 289.335 0.979 0 40 CCAB CCCCNC(=O)CNC(=O)CNC(=O)c1ccccc1 2096066 WLEZRZYJWLOATC-UHFFFAOYSA-N 291.351 0.449 0 40 CCAB CNC(=O)NC(=O)Cn1c(-c2ccccc2C)noc1=O 58280449 DQFIOJQPYIIUJR-UHFFFAOYSA-N 290.279 0.267 0 40 CCAB CCN1C(=O)C[C@@H](S[C@@H]2CC(=O)N(CC)C2=O)C1=O 100325759 HXYLUVMHPKKLPO-HTQZYQBOSA-N 284.337 0.014 0 40 CCAB CN(Cc1ccc(F)cc1)C(=O)[C@@H]1C[C@@H](O)CN1 36135009 IHNXFBIAFHBQDX-NEPJUHHUSA-N 252.289 0.507 0 40 CCAB CC[C@H](C)NC(=O)CN1C(=O)N[C@H](CCSC)C1=O 3321606 TYUGRAJIWILNEU-DTWKUNHWSA-N 287.385 0.575 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@@H]1CC(=O)N(CC2CC2)C1 46113233 FSLLUKWAYBEGGK-VXGBXAGGSA-N 266.341 0.540 0 40 CCAB OC[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 100716924 GKFSJWRNCCEHKK-RRXXAOAESA-N 285.137 0.607 0 40 CCAB NC(=O)COC(=O)C1(c2ccccc2)CCOCC1 46399255 GOOHAQJPYBAXJL-UHFFFAOYSA-N 263.293 0.763 0 40 CCAB CC(C)CCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 2618089 LWIABQALULSDOH-UHFFFAOYSA-N 289.335 0.852 0 40 CCAB Cc1nn([C@H](C)C(=O)Nn2cnnc2)cc1Cl 2771035 JUJDRVNEULRIAI-SSDOTTSWSA-N 254.681 0.768 0 40 CCAB Cc1cnc(C(=O)Nc2nnc3n2CCCC3)cn1 96003306 KZONYEVZGCOMPP-UHFFFAOYSA-N 258.285 0.965 0 40 CCAB CN(CC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccccc1 49423355 KCRMINKTDMYATQ-LBPRGKRZSA-N 296.392 0.674 0 40 CCAB COC(=O)[C@@H]1C[C@H](Oc2ccc(OC)cc2)CN1 14632562 UTNKFZSBXBPHLM-RYUDHWBXSA-N 251.282 0.978 0 40 CCAB in-vitro Cn1nccc1[C@@H]1CC(=O)Oc2nc3ccccn3c(=O)c21 96223199 HETQEERSQVYGEF-VIFPVBQESA-N 296.286 0.869 0 40 CCAB Cc1csc(NC(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)n1 95413846 KLOZGGNJLWEODL-JGVFFNPUSA-N 284.341 0.606 0 40 CCAB Cn1c(N)c(-c2csc(NC3CC3)n2)c(=O)n(C)c1=O 9476909 DZWAXPLAHMNDNZ-UHFFFAOYSA-N 293.352 0.364 0 40 CCAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nc[nH]n2)cc1 19850061 MCKRBJGUCZTMNJ-UHFFFAOYSA-N 280.309 0.526 0 40 CCAB O=C(Cn1nnc(-c2ccccc2)n1)NC[C@H]1CCCO1 7586278 AHARJCVOLOTJGY-GFCCVEGCSA-N 287.323 0.635 0 40 CCAB CC(C)S(=O)(=O)CC(=O)N1CCC[C@@H]1Cn1cccn1 71866631 MFTRLHQHLISZIB-GFCCVEGCSA-N 299.396 0.697 0 40 CCAB CC[C@@H](C)[C@](C)(O)CNS(=O)(=O)c1cnn(C)c1 95433072 VFPDOXAXKQTUGU-MWLCHTKSSA-N 275.374 0.496 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/c2ccccc2F)C1=O 408590816 ICISKMNSAHPCJX-WEVVVXLNSA-N 264.212 0.803 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2occc2C)CC1 69919764 ZAVDDFKNFGSSCP-CYBMUJFWSA-N 296.367 0.743 0 40 CCAB CC(C)NC(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O 8761888 YHVMLQGUTSQYTH-LBPRGKRZSA-N 289.335 0.674 0 40 CCAB COc1ncnc2c1CN(Cc1nnnn1C1CC1)CC2 97201867 XBJGCGMLZGNPJD-UHFFFAOYSA-N 287.327 0.365 0 40 CCAB CS[C@H](CO)[C@@H](C)Nc1ccc2nnc(C)n2n1 89740950 CPJRXNJPHYFEJO-VXNVDRBHSA-N 267.358 0.957 0 40 CCAB O=C(c1ccc(=O)[nH]n1)N1CCN(Cc2ccccn2)CC1 89883720 RZUFUKDRYOHSOR-UHFFFAOYSA-N 299.334 0.123 0 40 CCAB Cc1cc(NC(=O)CN[C@@H]2CCc3ncnn3C2)on1 75603415 NWXOSSNMDQTGGX-SECBINFHSA-N 276.300 0.118 0 40 CCAB CCc1nsc(N2CCCN(CC(=O)NC)CC2)n1 76184952 ZXEGEUXOMJXQPC-UHFFFAOYSA-N 283.401 0.359 0 40 CCAB CCCc1cc(C(=O)NC[C@@](C)(O)c2cnn(C)c2)[nH]n1 80893105 XBNIUQSLERDHQN-CQSZACIVSA-N 291.355 0.733 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC)[C@H]1O 39945583 KCXVHILKGUDBTH-RHTUOURWSA-N 296.319 0.848 0 40 CCAB NC(=O)CN1CCC[C@@H]1c1cncc(Nc2ncccn2)n1 72383071 LIIYJDKTHANGFY-LLVKDONJSA-N 299.338 0.632 0 40 CCAB Cc1cccc(Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)c1 72226876 ABRFXANEUIRDLG-UHFFFAOYSA-N 299.334 0.373 0 40 CCAB COCCNC(=O)c1nnn(-c2ccc(Cl)cc2)n1 75163620 IFEFHAOHHRVHMM-UHFFFAOYSA-N 281.703 0.692 0 40 CCAB CCNC(=O)CSc1nnc(SCC(N)=O)s1 49773302 OPXJHKQKQDTTQJ-UHFFFAOYSA-N 292.411 0.344 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](O)c1cccc(N)c1 96521969 HMOABWBHLQZQTI-GHMZBOCLSA-N 259.327 0.098 0 40 CCAB Cc1cnc(N2CCc3[nH]nc(C(=O)N(C)C)c3C2)nc1 96066583 GHPQHHISPQEBOJ-UHFFFAOYSA-N 286.339 0.773 0 40 CCAB O=C(O)[C@@H]1CCCN1C[C@H](O)COc1ccccc1 247390604 LGSWAXAARQWUCZ-AAEUAGOBSA-N 265.309 0.975 0 40 CCAB CCOCC(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 575406667 QCIVSQBVBXCZOU-LBPRGKRZSA-N 292.339 0.082 0 40 CCAB CO[C@@]1(COc2ccccc2)CCN(C(=O)CN)C1 585269503 XJXSRCUNUQBTTG-AWEZNQCLSA-N 264.325 0.642 0 40 CCAB Cc1cccc(NC(=O)[C@H]2CN(C)CCO2)c1O 84225104 RPFIJMPJTSCKJX-LLVKDONJSA-N 250.298 0.970 0 40 CCAB Cc1ccc(/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1 199678 KGWDYPPPRJUOKW-YRNVUSSQSA-N 285.328 0.676 0 40 CCAB O=C1OC2(CN(c3ccc(F)cn3)C2)[C@@H]2CNCCN12 1549161032 JGUNQJLZNXPJMG-JTQLQIEISA-N 278.287 0.204 0 40 CCAB COC(=O)c1ccccc1OS(=O)(=O)N(C)C 3052221 PKKJPXRCGMKZSB-UHFFFAOYSA-N 259.283 0.658 0 40 CCAB C[C@H](NCCN1CCOCC1)C(=O)NC1CCCCC1 20300078 VHZZNIYUPJORSN-ZDUSSCGKSA-N 283.416 0.746 0 40 CCAB CCNC(=O)NC(=O)COC(=O)c1n[nH]c2ccccc12 5261918 LKYMCWLKIOAAIA-UHFFFAOYSA-N 290.279 0.565 0 40 CCAB CNC(=O)[C@]1(C)CCCN(Cc2cnn(C)c2)C1 19745918 MOCBZENQPCFDTO-CYBMUJFWSA-N 250.346 0.768 0 40 CCAB CCOCC(=O)N1CC[C@@H](Oc2ccc(C)nn2)C1 225422578 HHIXLMXYPYNAQB-LLVKDONJSA-N 265.313 0.801 0 40 CCAB Cn1nc(C(=O)N2CC(OCC(F)(F)F)C2)ccc1=O 390829971 HVDCGUMXMDPLNE-UHFFFAOYSA-N 291.229 0.184 0 40 CCAB CN1CCO[C@@](Cc2ccc(F)cc2)(C(=O)NCCO)C1 1848355164 GRUKRNCXHGSZNL-OAHLLOKOSA-N 296.342 0.178 0 40 CCAB Cc1ccccc1-c1nnn(CC(=O)N2CCOCC2)n1 5326886 SDZLYPSICXHDIP-UHFFFAOYSA-N 287.323 0.507 0 40 CCAB O=C(NC1CC1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 9533441 SNZGKXJQVKNJAR-UHFFFAOYSA-N 283.353 0.691 0 40 CCAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 100064755 XQMRTOHPXYYRQT-BJDJZHNGSA-N 285.255 0.828 0 40 CCAB O=C1CC[C@]2(CCCN(C(=O)c3csnn3)CC2)N1 1614931812 FLGQZSQVBNLDAY-LBPRGKRZSA-N 280.353 0.813 0 40 CCAB O=C(c1cn(CC2CCCC2)nn1)N1CCOCC1 2086872210 CJRDYGTWUJRJQT-UHFFFAOYSA-N 264.329 0.941 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)C3(F)CC3)CC[C@@H]21 1565546766 DLIHGZHXOADHJF-QWRGUYRKSA-N 256.321 0.810 0 40 CCAB O=S(=O)(N[C@H]1CCOc2ccccc21)N1CCOCC1 40488233 XKZOGGRFRLUULK-LBPRGKRZSA-N 298.364 0.677 0 40 CCAB CC(C)OCCCNC(=O)CN1CCC(O)CC1 40465882 JLLRNXZMEKLQDR-UHFFFAOYSA-N 258.362 0.374 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1sccc1-n1cnnn1 40523209 MCIAIAAIXMZZBA-QMMMGPOBSA-N 279.325 0.633 0 40 CCAB Cc1c(C(=O)N2CCNCC2)sc2ncn(C)c(=O)c12 31946130 KQHVOBICOXGLOE-UHFFFAOYSA-N 292.364 0.349 0 40 CCAB O=C(CCn1ccnn1)N1CCc2ccc(O)cc2C1 41070913 WREQIPFJLGAMRL-UHFFFAOYSA-N 272.308 0.959 0 40 CCAB CC(C)Oc1ccccc1C(=O)N[C@@H](CO)C(=O)O 340735 MUJFRZPEOVSUJB-JTQLQIEISA-N 267.281 0.649 0 40 CCAB O=C(NCCC(=O)N1CCCC1)c1ccc2[nH]nnc2c1 32721362 DTUBWSRGQUKHAI-UHFFFAOYSA-N 287.323 0.700 0 40 CCAB O=C1CNC(=O)N1CCN1CCC[C@H](C(F)(F)F)C1 32765358 NGYSCJKUEXBCIQ-QMMMGPOBSA-N 279.262 0.813 0 40 CCAB CNc1nc(C)[nH]c(=O)c1I 32911357 ZNZVGGHTNYVXPV-UHFFFAOYSA-N 265.054 0.725 0 40 CCAB Cn1nnc(NC(=S)NC(=O)c2cccc(F)c2)n1 531261 RQJBNAKOYFAXJG-UHFFFAOYSA-N 280.288 0.476 0 40 CCAB NC(=O)NC(=O)CN(Cc1ccccc1)C[C@H]1CCCO1 53228455 RXRFDJNECCPDNG-CYBMUJFWSA-N 291.351 0.863 0 40 CCAB CCN(C(=O)c1ccc(OC)cc1)[C@H]1CC(=O)NC1=O 103389188 KUUVSKHYVFHFOX-NSHDSACASA-N 276.292 0.572 0 40 CCAB COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)c1 179528 UKBDXPSZFQKEHF-MPZDIEGVSA-N 299.282 0.916 0 40 CCAB Nc1cc(N)nc(SCC(=O)NC[C@H]2CCCO2)n1 420140 ANSIKCDVTLBCLR-SSDOTTSWSA-N 283.357 0.028 0 40 CCAB COC(=O)[C@@H](C)NC(=O)[C@@H](CN)c1ccccc1 61612887 LNZKMDBUHANUDN-KOLCDFICSA-N 250.298 0.407 0 40 CCAB NS(=O)(=O)c1ccc(CCN2C(=O)CCC2=O)cc1 3184037 QLNOPHDWPSAMRG-UHFFFAOYSA-N 282.321 0.026 0 40 CCAB CN(CCCNC(=O)[C@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O 105637239 JHRZFQVXVBQGJH-SRVKXCTJSA-N 288.413 0.820 0 40 CCAB COC(CNC(=O)[C@H]1CCCN(c2ncccn2)C1)OC 9050207 FEDAUHQOIYHVHS-NSHDSACASA-N 294.355 0.428 0 40 CCAB O=C1O[C@@H]2C[C@@H]1N(C(=O)c1ccc3c(c1)OCO3)C2 101452926 GPNKTCQRRYLHFR-BDAKNGLRSA-N 261.233 0.555 0 40 CCAB COc1ccc(C(=O)Nc2nc3[nH]c(C)cc(=O)n3n2)cc1 8766553 HRFVJZAZSHDRLZ-UHFFFAOYSA-N 299.290 0.987 0 40 CCAB Cc1cc(CN(C)C(=O)[C@@H]2CCCN(C(N)=O)C2)no1 25137230 JBWPNBWICFJNQO-SNVBAGLBSA-N 280.328 0.732 0 40 CCAB CCN1CCN(C(=O)[C@@H]2CC(=O)N(CC(C)C)C2)CC1 34915925 GJJWFSDTYMQKPK-CYBMUJFWSA-N 281.400 0.655 0 40 CCAB C[C@H]1CN(C(=O)Cn2nc3ccccn3c2=O)[C@@H](C)CO1 45525537 BKIHWQFRPJUBGO-QWRGUYRKSA-N 290.323 0.132 0 40 CCAB COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)nn1 409375792 PIHPLAVASCOGDH-OSTYVCCYSA-N 289.291 0.947 0 40 CCAB Cn1ccc(NC(=O)CNC(=O)NCc2ccccc2)n1 12989072 KTLROQNXRZDDEY-UHFFFAOYSA-N 287.323 0.858 0 40 CCAB O=C(O)Cc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1 408735832 XGVSRSDWFCYIBZ-UHFFFAOYSA-N 270.248 0.712 0 40 CCAB CNC(=O)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 65610247 GFNQVKRNBKTYBD-MNOVXSKESA-N 282.340 0.714 0 40 CCAB CS(=O)(=O)[C@H](NC=O)C(Cl)(Cl)Cl 65621694 KEGFUDDBIQPKCI-VKHMYHEASA-N 254.522 0.473 0 40 CCAB O=C1C[C@H](n2nnnc2-c2ccccc2)[C@H]2CO[C@@H]1O2 6659588 XPJNMOQWPWRBOP-UFGOTCBOSA-N 272.264 0.596 0 40 CCAB O=C(CNc1cccc2c1C(=O)NC2)NCC1CC1 95402827 RXMDIFDZARGALX-UHFFFAOYSA-N 259.309 0.868 0 40 CCAB CN1C(=O)C[C@H](Sc2ncccc2C(=O)O)C1=O 19878581 PHLWPVNOPFYDKD-ZETCQYMHSA-N 266.278 0.629 0 40 CCAB Cc1cnn(C[C@H]2CCCN2C(=O)[C@H](C)S(C)(=O)=O)c1 71869825 USTAGMHMRLFGEI-NWDGAFQWSA-N 299.396 0.616 0 40 CCAB CCN1CCO[C@@H](C(=O)N2CC[C@H](N3CCCC3)C2)C1 73290441 KQJNFOBWLGASHA-UONOGXRCSA-N 281.400 0.404 0 40 CCAB COc1cccc(C(=O)N2CCOC[C@@H]2C(=O)O)c1 88374076 QGTUYVWNNLXSMO-LLVKDONJSA-N 265.265 0.621 0 40 CCAB Nc1ncnc(SCC(=O)Nc2ccccn2)n1 18198344 BVRFDDVMHBVLQB-UHFFFAOYSA-N 262.298 0.580 0 40 CCAB COC(=O)[C@@](C)(O)CNC(=O)COc1cc(C)ccc1C 95942124 OXDLRAJPIYHDPW-HNNXBMFYSA-N 295.335 0.722 0 40 CCAB c1ccc(CNC[C@@H]([C@@H]2CCOC2)N2CCOCC2)nc1 75763641 KWWFMSCQBPXVKL-ZBFHGGJFSA-N 291.395 0.909 0 40 CCAB CCNS(=O)(=O)c1cccc(C(=O)NC2CC2)c1 24043863 TVZUTAAGNZUKGB-UHFFFAOYSA-N 268.338 0.877 0 40 CCAB CCOC(=O)N1CCN(CC(=O)NCc2ccco2)CC1 38438098 NFNGAOQTLYJJFU-UHFFFAOYSA-N 295.339 0.670 0 40 CCAB Cc1cnn(C)c1C(=O)Nc1nnc(-c2ccnn2C)o1 38871456 OHWBXBFVYHLYRU-UHFFFAOYSA-N 287.283 0.764 0 40 CCAB CNCc1cnc(N2CCN(C(C)=O)CC2)cc1C 72223744 VOAFWWZUNCPSTE-UHFFFAOYSA-N 262.357 0.778 0 40 CCAB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 218070935 XGTNOLHTYVEFJO-NEPJUHHUSA-N 284.381 0.109 0 40 CCAB CN(C)c1ncc2c(n1)CN(CCN1CCCC1)C2=O 46087686 AEPGMRLZTBBJLD-UHFFFAOYSA-N 275.356 0.594 0 40 CCAB CCc1nnc(Sc2ccc(C(=O)O)cc2N)n1N 70462369 IWBHKUUMPSZRSY-UHFFFAOYSA-N 279.325 0.986 0 40 CCAB COCCCNC(=S)Nc1cc(OC)ncn1 225181989 MZMKPXYZIMSJNE-UHFFFAOYSA-N 256.331 0.808 0 40 CCAB CCCCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 225643869 QQGWDZUOHHCMMG-ZDCRXTMVSA-N 253.298 0.947 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2C)cn1 195580329 LDEVMYCEDGRDBU-GMSGAONNSA-N 254.311 0.851 0 40 CCAB Cc1ccsc1C(=O)N1CC[C@H](NS(C)(=O)=O)C1 96408586 SGPVZHWOHQHOLG-VIFPVBQESA-N 288.394 0.820 0 40 CCAB COCC(=O)N1CC[C@]2(CC(=O)N(c3ccccn3)C2)C1 96050815 GRNWRMGMTYHAFQ-HNNXBMFYSA-N 289.335 0.683 0 40 CCAB O=S(=O)(NCCn1nccn1)c1ccccc1 238888206 QINJKZHWEHKFKI-UHFFFAOYSA-N 252.299 0.257 0 40 CCAB CN(C)C(=O)N1CC[C@@]2(C[C@@H](N3CCCC3=O)CCO2)C1 96207186 JUKHBNAILXBDHD-SWLSCSKDSA-N 295.383 0.914 0 40 CCAB COCC(=O)N1C[C@H]2CN(C(=O)c3cscn3)C[C@@H]2C1 96053959 SABTYSWVNMJHMB-UWVGGRQHSA-N 295.364 0.320 0 40 CCAB CC(C)OCCS(=O)(=O)NCc1ccnn1C 96451014 DXHCSTHEOWSOPX-UHFFFAOYSA-N 261.347 0.265 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)CO 242548889 LZNHYMKJECPUMQ-QJPTWQEYSA-N 289.784 0.930 0 40 CCAB O=C1CO[C@H]2CN(Cc3ccc(C(=O)O)cc3)C[C@@H]2N1 257255226 KGQJRXBYJSYEKF-RYUDHWBXSA-N 276.292 0.084 0 40 CCAB Cc1cc(C[C@@H]2COCCN(CC(=O)N(C)C)C2)ncn1 257279938 OIUCYXROWLWQME-ZDUSSCGKSA-N 292.383 0.364 0 40 CCAB O=C(NC1(c2ccccc2)CCOCC1)[C@@H]1CNCCO1 257198163 VCWITYSTSYCNFE-AWEZNQCLSA-N 290.363 0.797 0 40 CCAB CCOCc1nnc2n1CCN(CC(=O)N(C)C)[C@@H]2C 585097028 GRGOUHCINAMZPH-SNVBAGLBSA-N 281.360 0.279 0 40 CCAB CCN1CCc2oc(C(=O)N3CC[C@@H](OC)C3)nc2C1 585112711 UFDDQXNJGYELBF-SNVBAGLBSA-N 279.340 0.914 0 40 CCAB CCOC[C@H]1CN(C)C2(C1)CN(C(=O)c1cnccn1)C2 585093930 QBIVEERREPWZKT-GFCCVEGCSA-N 290.367 0.659 0 40 CCAB CC(C)n1nc(N)cc1C(=O)NC[C@@H]1CCCO1 685936489 AKAONBYECDHZOX-VIFPVBQESA-N 252.318 0.955 0 40 CCAB Cc1nnsc1C(=O)N1CC(n2nccn2)C1 888106980 KARGRYSZUXFEOJ-UHFFFAOYSA-N 250.287 0.135 0 40 CCAB C[S@@](=O)c1ccc(C(=O)O[C@@H]2CCOC2=O)cc1 56824945 CEJNJJNEAQZHJU-MGNBDDOMSA-N 268.290 0.896 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3ccco3)C[C@@]23C=C[C@H]1O3 100001990 YOOFQLMTHFOERW-DEKYYXRVSA-N 275.260 0.646 0 40 CCAB in-vitro Fc1cnc(OC2CCN(C3COC3)CC2)nc1 1888834150 UOJMABYRTDONGF-UHFFFAOYSA-N 253.277 0.858 0 40 CCAB O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1NC1CCCC1 1549160863 HYWODXUMFDVVNI-RRFJBIMHSA-N 292.383 0.816 0 40 CCAB CCCS(=O)(=O)N1CCOC[C@@H]1c1ncc(C)[nH]1 205686170 SFKDBPNFGWDFMY-SNVBAGLBSA-N 273.358 0.831 0 40 CCAB CC(C)[C@H](NC(=O)CNC(=O)c1cccs1)C(=O)O 5633366 HRQPQBVKFCHCSG-JTQLQIEISA-N 284.337 0.703 0 40 CCAB Cc1ccc(C(=O)N2CC[C@@H](N3C(=O)CNC3=O)C2)s1 240002224 PPKDSMHKSIZVQS-SECBINFHSA-N 293.348 0.823 0 40 CCAB Cn1cnnc1CN1CCC(COc2cnccn2)CC1 1848769505 PAEXRGKZSHECFW-UHFFFAOYSA-N 288.355 0.896 0 40 CCAB CCCCn1c(N)c(N(C)CCC)c(=O)[nH]c1=O 25059843 PHSZSIAHTFAMJY-UHFFFAOYSA-N 254.334 0.765 0 40 CCAB COc1ccccc1CN(C)C(=O)[C@H]1C[C@@H](O)CN1 38059181 VFLQFRHXMLNJIN-VXGBXAGGSA-N 264.325 0.376 0 40 CCAB CCNC(=O)C(=O)NC[C@@H](c1cccn1C)N1CCCC1 11898296 JERFDHXOWNVRET-ZDUSSCGKSA-N 292.383 0.414 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 20294894 YUNPGZZUSXYBBD-NWDGAFQWSA-N 261.325 0.553 0 40 CCAB COC[C@H](C)NC(=O)c1cccc(N2CCNC2=O)c1 40527777 KOSOKVMYKGAKLD-JTQLQIEISA-N 277.324 0.981 0 40 CCAB O=C1CN(C(=O)Nc2ccc(-n3cccn3)nc2)CCN1 40540854 PILNSEXPIJCYFH-UHFFFAOYSA-N 286.295 0.231 0 40 CCAB COc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O 466529 SGUARUOUJKVVJL-UHFFFAOYSA-N 264.324 0.502 0 40 CCAB CN1N=C(C(=O)Nc2ccc(-n3cccn3)nc2)CCC1=O 23073539 DABKTRHLGFBONP-UHFFFAOYSA-N 298.306 0.814 0 40 CCAB CCOC(=O)[C@@](C)(N)c1ccc(S(C)(=O)=O)cc1 37514815 IXVAVRDFQLFUFI-LBPRGKRZSA-N 271.338 0.827 0 40 CCAB biogenic COC(=O)[C@@H](CO)Nc1nccc(C(F)(F)F)n1 78603995 PCPDPMFEOZLLBP-RXMQYKEDSA-N 265.191 0.441 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N[C@H]1CCc2ccccc21 24060856 PNVAZEMXCFJWRM-LBPRGKRZSA-N 285.303 0.340 0 40 CCAB O=C(NC[C@H]1CN2CCC[C@H]2CO1)c1ccncc1 106166520 GUOYOEOCFCWMNF-STQMWFEESA-N 261.325 0.675 0 40 CCAB CCOC(=O)CS(=O)(=O)c1nc(C)c2c(n1)CCC2 1398562 VERHZURIOOZVSN-UHFFFAOYSA-N 284.337 0.611 0 40 CCAB O=C(Nc1cccc(-n2cnnc2)c1)[C@@H]1COCCO1 25288286 XWINZTDTXATVTG-LBPRGKRZSA-N 274.280 0.621 0 40 CCAB CCN(CC)CCN[C@H](C)C(=O)NC[C@@H]1CCCO1 22586280 GMFQRXLSWZMPJG-OLZOCXBDSA-N 271.405 0.602 0 40 CCAB CCOC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)NC1 57878895 UNPNOLNYANUVGB-JTQLQIEISA-N 281.356 0.848 0 40 CCAB O=C(CNc1ccc(F)cc1OCCO)N1CCNC1=O 58179806 UZCHKDRUHHNKJJ-UHFFFAOYSA-N 297.286 0.161 0 40 CCAB COC(=O)[C@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C[C@@]23C=C[C@H]1O3 100885788 XXSHSQUHWOLXHX-SJXJDRKQSA-N 293.319 0.120 0 40 CCAB C[C@H]1CN(C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)C[C@H](C)O1 102308727 QGEBSPUADLHOLP-KUYXLPFXSA-N 283.324 0.500 0 40 CCAB O=C(O)C1=NN(Cc2ccccc2)C(=O)[C@H]1CCO 100484797 GXVIJYAPFGASAH-JTQLQIEISA-N 262.265 0.468 0 40 CCAB Cc1cccc(-c2noc(CN3CCNC(=O)C3)n2)c1 29696744 ZMBQNUCQTIUPMK-UHFFFAOYSA-N 272.308 0.977 0 40 CCAB CNC(=O)c1nnc2ccc(N3CCOCC3)cc2n1 57280181 DMHNRUJGEMORFX-UHFFFAOYSA-N 273.296 0.221 0 40 CCAB Cc1ccc(CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 12918483 OYEWOIQVXNCQID-LBPRGKRZSA-N 267.350 0.841 0 40 CCAB CN(C(=O)c1cc(=O)[nH]c2ccccc12)[C@@H]1CCNC1 71310150 LEFYNTGDMNHPPX-SNVBAGLBSA-N 271.320 0.962 0 40 CCAB C[C@@H]1CCCN(CCNC(=O)c2ccnn2C)C1 65403725 MNPLLWLSTJOPSZ-LLVKDONJSA-N 250.346 0.882 0 40 CCAB COC(=O)c1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1 7946172 MULRSZUBEROPFL-JTQLQIEISA-N 297.332 0.846 0 40 CCAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N(C)C)C2=O 8075345 SPPSSAIDVNIFOU-RNCFNFMXSA-N 267.329 0.575 0 40 CCAB O=C(CNC1(CO)CCOCC1)Nc1cccc(F)c1 69247841 GLAAHUIIFQXCMU-UHFFFAOYSA-N 282.315 0.895 0 40 CCAB CCOCCN1CCN(CC(=O)NCC(F)(F)F)CC1 69627335 HRNMRIMPCUMTOX-UHFFFAOYSA-N 297.321 0.319 0 40 CCAB CCOCCN1CCN([C@H]2C[C@@H](C)OC2=O)CC1 69702167 IUWLYSBNRUIVKN-NEPJUHHUSA-N 256.346 0.345 0 40 CCAB CCCc1ncncc1C(=O)N1CCC[C@@](O)(CO)CC1 72149060 DQXWIFUHPYFOQP-HNNXBMFYSA-N 293.367 0.779 0 40 CCAB C[C@H](O)CN1CCC(CN(C)Cc2nccn2C)CC1 69901474 RMPNQOUNYMXTER-ZDUSSCGKSA-N 280.416 0.945 0 40 CCAB CC[C@H](N)C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2 97019170 HCJQCQQJAPDUDE-JTQLQIEISA-N 268.338 0.692 0 40 CCAB COc1ccc(N(C)S(=O)(=O)c2cn(C)c(C)n2)cn1 76386789 YQDLTZSUMYZMFB-UHFFFAOYSA-N 296.352 0.957 0 40 CCAB CCN(CC)C(=O)Cn1c(=O)n(C)c2ncccc21 72373620 KOYMMGULOIHEPL-UHFFFAOYSA-N 262.313 0.603 0 40 CCAB COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)[C@H]2CC[C@@H]1N2C 31649009 FUROGEMEBUZQHT-FIXISWKDSA-N 295.335 0.701 0 40 CCAB OCCNc1cc(N2CCC3(CCNCC3)CC2)ncn1 71745844 KOJBICBXQSFZFE-UHFFFAOYSA-N 291.399 0.851 0 40 CCAB C[C@H](Cn1cc(C(=O)O)nn1)NC(=O)OC(C)(C)C 72233552 COVGRXRQBWTEDL-SSDOTTSWSA-N 270.289 0.890 0 40 CCAB O=C(c1cc(C2CC2)on1)N1CC(n2ccnn2)C1 225691498 FATMJDDIXPADQQ-UHFFFAOYSA-N 259.269 0.841 0 40 CCAB CNC(=O)Cn1cc(COc2ccc(OC)cc2)nn1 227167788 XMXXRNBFFRQIDI-UHFFFAOYSA-N 276.296 0.612 0 40 CCAB CCCCN(CC(N)=O)CC(=O)N1CCC[C@@H](C)C1 48047923 NKFJPGVPMBYVSE-GFCCVEGCSA-N 269.389 0.832 0 40 CCAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)O)cc2)C1=O 41195092 LHIVLPLYBSJQGA-SSDOTTSWSA-N 269.278 0.697 0 40 CCAB O=C(Nc1cnc(N2CCOCC2)nc1)c1ccncc1 85470451 MGAMRZLMTXMDMY-UHFFFAOYSA-N 285.307 0.961 0 40 CCAB O=C(N[C@H]1CCc2nccn2C1)c1cnn2cccnc12 97197749 QSNCEPNVTDHCBH-JTQLQIEISA-N 282.307 0.671 0 40 CCAB c1c(CN2CCOCC2)nc2n1CCN(CC1CC1)C2 96197305 GNOIYCNHYCDYFT-UHFFFAOYSA-N 276.384 0.941 0 40 CCAB COCCOc1ccc2nnc(CCCC(=O)O)n2n1 95095488 CECUTNFEDYTGDD-UHFFFAOYSA-N 280.284 0.557 0 40 CCAB O=C(c1ccoc1)N1CCn2cc(Cn3cncn3)nc2C1 96197367 RRZJQQLPZAWLJR-UHFFFAOYSA-N 298.306 0.772 0 40 CCAB O=C(O)Cn1ncc(N2CCCCC2)c(Cl)c1=O 96516175 PMBAGBWJMMKXAB-UHFFFAOYSA-N 271.704 0.972 0 40 CCAB CCC[C@H](N)C(=O)N1CCN(C(C)=O)C(C)(C)C1 96499773 XWQKZAREJOANTE-NSHDSACASA-N 255.362 0.583 0 40 CCAB CCN(CC)CC(=O)NC[C@@H](O)CN1CCC(C)CC1 96407859 JPMYYPXRWRQFPF-CQSZACIVSA-N 285.432 0.537 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)CN 242538944 JIXGMOXYSCHMHC-QJPTWQEYSA-N 254.355 0.243 0 40 CCAB Cc1nc[nH]c1CN1CCO[C@@](C)(C(=O)N(C)C)C1 257313673 UTOVBUSTYZQMKU-CYBMUJFWSA-N 266.345 0.397 0 40 CCAB CNC(=O)CN1CCN(C[C@@H](O)c2cccs2)CC1 85436946 OKXDXSUFWUARNI-LLVKDONJSA-N 283.397 0.145 0 40 CCAB CN1CCO[C@@](C)(C(=O)N(C)CCc2ccncc2)C1 257336167 YNLKUONSEHEGPK-OAHLLOKOSA-N 277.368 0.803 0 40 CCAB CN1CCN(C2CCCC2)C[C@@H](C(=O)N(C)C)C1 257308880 TYOZWOZZXTYUTN-LBPRGKRZSA-N 253.390 0.881 0 40 CCAB C[C@@H]1[C@H](N(C)CCO)CCN1C(=O)Cc1cccnc1 293738920 SCZMQXBJKBKWAK-TZMCWYRMSA-N 277.368 0.538 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)NC[C@H]1CCOC1 49154469 QCQMBIKVQXCQNJ-GHMZBOCLSA-N 252.318 0.607 0 40 CCAB CC(C)CS(=O)(=O)N1CCC(S(C)(=O)=O)CC1 96366178 ZGIMPOROCVTGQC-UHFFFAOYSA-N 283.415 0.481 0 40 CCAB COCC(=O)N1CCC[C@H](Oc2ccc(C)nn2)C1 225460426 XOPDQMFTILGQBJ-NSHDSACASA-N 265.313 0.801 0 40 CCAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)C1CC1 24690164 VPEYSOYUNGMSSD-SNVBAGLBSA-N 260.359 0.327 0 40 CCAB O=C1NCCN1C(=O)N1CC(n2cc(C3CC3)nn2)C1 575616896 SIIRGIIYNBZBKX-UHFFFAOYSA-N 276.300 0.157 0 40 CCAB Cn1nccc1C(=O)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 1888843352 RUFSFRWTFSBTCF-RYUDHWBXSA-N 298.350 0.419 0 40 CCAB CCS(=O)(=O)NCCNC(=O)c1ccccc1 7068366 XLMVRBUBIBCVLT-UHFFFAOYSA-N 256.327 0.356 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)OCO2 12443726 UJWQOFOGNSQFKH-MRVPVSSYSA-N 262.265 0.376 0 40 CCAB O=C(Cn1c(=S)[nH]c2ncccc2c1=O)NC1CC1 424592 HQBSOEKNPSSCGY-UHFFFAOYSA-N 276.321 0.733 0 40 CCAB CN1CC[C@@H](C(=O)NCCc2nccs2)CC1=O 50451000 COZZIKKYJAANQH-SECBINFHSA-N 267.354 0.670 0 40 CCAB O=C(Nc1nncs1)[C@H]1CC[C@@H](C(F)(F)F)NC1=O 30675335 DTQAZLKROJHOFD-WHFBIAKZSA-N 294.258 0.934 0 40 CCAB O=C([C@H]1C[C@H](O)CN1)N1CCc2sccc2C1 20433846 ZKGHUYBRERDDRE-VHSXEESVSA-N 252.339 0.356 0 40 CCAB CC[C@H](Sc1nc2c(N)ncnc2[nH]1)C(=O)O 281022 USXGXECUDHKQHW-BYPYZUCNSA-N 253.287 0.890 0 40 CCAB NC(=O)Nc1ccc(CNC(=O)c2cnccn2)cc1 32899161 IKKMEIVTMNVNRP-UHFFFAOYSA-N 271.280 0.897 0 40 CCAB CCCOC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 103271195 OYHZXNVSFNEBBB-QSFUFRPTSA-N 265.309 0.971 0 40 CCAB CCC(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 358858 MINZOXPPMXZLJA-UHFFFAOYSA-N 287.366 0.557 0 40 CCAB Cc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1 9086638 MYUDVPAXFGBEPU-UHFFFAOYSA-N 253.327 0.793 0 40 CCAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)C[C@H]1OC(C)=O 1723420 QAGMBTAACMQRSS-OUAUKWLOSA-N 260.242 0.159 0 40 CCAB C[C@@H]1CN(C(=O)c2ccccc2-n2cnnn2)CCO1 24991749 IHVWACOANQGUAC-SNVBAGLBSA-N 273.296 0.523 0 40 CCAB O=C(N[C@H]1CCCc2[nH]c(=O)ccc21)c1ccc[nH]c1=O 43486172 GQRGVRRCOLXBDQ-LBPRGKRZSA-N 285.303 0.871 0 40 CCAB CNC(=O)c1nnsc1NC(=O)C(F)(F)F 1417110 BGDOHSCQJHTZPB-UHFFFAOYSA-N 254.193 0.399 0 40 CCAB COCCNC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1 25315211 JBYAIIWGWAWUEU-LLVKDONJSA-N 280.324 0.894 0 40 CCAB CN1CCO[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)C1 108327315 CGMZKRCFKOEXEF-ZIAGYGMSSA-N 278.352 0.037 0 40 CCAB CCOC(=O)N[C@@H](CNC(=O)COC)CC(C)C 48203573 OVTQTKCXDKNKTR-SNVBAGLBSA-N 260.334 0.910 0 40 CCAB C[C@H](CN1CCOCC1)NC(=O)c1cc(C2CC2)[nH]n1 44940622 LMJUSXOSKBTYEH-SNVBAGLBSA-N 278.356 0.738 0 40 CCAB COc1cc2c(cc1/C=C1\NC(=S)NC1=O)OCO2 27830271 BYPXZUXELXOYPU-UQCOIBPSSA-N 278.289 0.769 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1cccnc1 100545410 WKVLWXBEDYOYLD-NAKRPEOUSA-N 260.249 0.674 0 40 CCAB COC[C@H](C)NC(=O)c1cnc2ccccn2c1=O 48326023 DQFWASVDKLDDSF-VIFPVBQESA-N 261.281 0.459 0 40 CCAB CCN1CC[C@]2(CCCN(S(C)(=O)=O)CC2)C1=O 108526985 UNHWHTINZXXPRV-LBPRGKRZSA-N 274.386 0.671 0 40 CCAB Cc1cc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)on1 29193946 LMOKHLGUFVCZJL-VIFPVBQESA-N 287.341 0.137 0 40 CCAB O=C(CNCCN1CCOCC1)NCc1ccc(F)cc1 22030180 CNIVKKKBKFKZDE-UHFFFAOYSA-N 295.358 0.364 0 40 CCAB CCOC(=O)[C@H](C)N1CC[C@H](S(=O)(=O)NC2CC2)C1 84791176 AFAHKFDOEHYATN-ONGXEEELSA-N 290.385 0.094 0 40 CCAB C[C@H]1c2cccn2CCN1C(=O)CN1CSCC1=O 29378658 OAASXFBKJFYKGY-JTQLQIEISA-N 279.365 0.924 0 40 CCAB O=C(O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O 2571491 HZESXSJIWNIMKF-UHFFFAOYSA-N 262.221 0.062 0 40 CCAB COC(=O)C(C)(C)NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 46217340 KADNZUTUJPAUJV-JTQLQIEISA-N 296.367 0.845 0 40 CCAB CCOC(=O)c1ccc(OC[C@@H](O)CN(C)CCO)cc1 60477997 YEHNPTMWWDEMOD-ZDUSSCGKSA-N 297.351 0.527 0 40 CCAB COCCN[C@H](CC(=O)Nc1cc(C)ccc1O)C(=O)O 10186463 VFLIPJCDPQNXDM-LLVKDONJSA-N 296.323 0.718 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCCO2)cc1 3419868 JVIMEYFMMUQJHF-LLVKDONJSA-N 283.349 0.999 0 40 CCAB CC(=O)c1c(C)[nH]c(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1C 9114450 VRRYJHYTUNDVPS-SNVBAGLBSA-N 298.364 0.751 0 40 CCAB CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)O)cc1 19519769 ZHLVLKBGAXBAMW-UHFFFAOYSA-N 271.294 0.247 0 40 CCAB in-vitro COC[C@H]1CCCN1Cc1nc(N)nc(N(C)C)n1 83243403 OMKZBPMFDRCRNP-SECBINFHSA-N 266.349 0.131 0 40 CCAB Cn1c(=O)c2c(ncn2C[C@H]2CCCCO2)n(C)c1=O 7064719 QOAZYIGVAMBDKJ-SECBINFHSA-N 278.312 0.003 0 40 CCAB CN1CCO[C@@H](C(=O)N2CCN(C)c3ccccc32)C1 81386946 QMVXKIRUCJLWLD-CQSZACIVSA-N 275.352 0.800 0 40 CCAB NC(=O)c1nnn(-c2cccc(Br)c2)c1N 9547375 RZAJFEJUWMIXMG-UHFFFAOYSA-N 282.101 0.711 0 40 CCAB COCCNC(=O)N1CCC[C@H]1[C@H](O)C(F)(F)F 71913602 FDFOAODBJPNGLQ-YUMQZZPRSA-N 270.251 0.730 0 40 CCAB Cn1ncc2c(N3CCC[C@@H]3Cn3cncn3)ncnc21 69601520 FMLPKAFODSHTNT-SNVBAGLBSA-N 284.327 0.624 0 40 CCAB Cc1[nH]n(-c2nc(O)c3c(n2)CCCC3)c(=O)c1CCO 18143324 DPPVFBIVCROWRM-UHFFFAOYSA-N 290.323 0.383 0 40 CCAB c1nc(SCc2nnnn2C2CC2)c2[nH]cnc2n1 72287758 PYMXDWFWYVFLDB-UHFFFAOYSA-N 274.313 0.967 0 40 CCAB C[C@H]1C[C@@H]1C(=O)NC1CCC(NS(C)(=O)=O)CC1 89920469 DAKHCJNMLREFLB-PMUOWJKOSA-N 274.386 0.619 0 40 CCAB COc1cc(C(=O)N2CC[C@H]3CN(C)C[C@H]32)on1 646936913 BESLXACNMKJXSX-DTWKUNHWSA-N 251.286 0.459 0 40 CCAB CN(C)CCNCc1ccccc1OCC(=O)O 62718514 RMWBOBDEFJVXLW-UHFFFAOYSA-N 252.314 0.801 0 40 CCAB COC(=O)CNC(=O)COC(=O)c1cccnc1SC 7158084 KJNCTBWVQXXSBX-UHFFFAOYSA-N 298.320 0.250 0 40 CCAB CNC(=O)CCc1cccc([C@H]2CCCN(CCO)C2)n1 72360442 VNYNKTBNDIGRJV-ZDUSSCGKSA-N 291.395 0.932 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)CCc2ccccc2F)CCO1 72378245 TUSXVWWBSPXEQK-OAHLLOKOSA-N 294.326 0.861 0 40 CCAB CC[C@@H](O)Cn1c(=O)n(CC(=O)O)c2ccccc21 72233532 OQWUYODNWNRNRH-SECBINFHSA-N 264.281 0.659 0 40 CCAB CC[C@H](C)OC(=S)N[C@@H]1CCS(=O)(=O)C1 40166691 GWCNNTWOFQVTGP-JGVFFNPUSA-N 251.373 0.863 0 40 CCAB CNC(=O)[C@@]1(C)CCCN1Cc1cnn(C)c1C 72355291 SYZPDNRVDZDNHP-CYBMUJFWSA-N 250.346 0.829 0 40 CCAB COc1cncc(O[C@@H]2CCN(C(=O)c3ccno3)C2)n1 225391395 OHFXUSQWCCZUTL-SECBINFHSA-N 290.279 0.767 0 40 CCAB COC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N 85397149 NPFZLBWEIBUUMK-UHFFFAOYSA-N 276.252 0.407 0 40 CCAB CCOC(=O)CN1CCN(c2nccs2)CC1 20362105 SCQOEHBEOBGCEQ-UHFFFAOYSA-N 255.343 0.828 0 40 CCAB COC[C@H]1CN(CC2CCOCC2)Cc2nnn(C)c21 96060640 KFORPHUPTJMNOI-GFCCVEGCSA-N 280.372 0.787 0 40 CCAB O=C(c1cc2ccccc2o1)N1CC(N2C(=O)CNC2=O)C1 244933101 CBHSZUIOSVBCFJ-UHFFFAOYSA-N 299.286 0.809 0 40 CCAB CCc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)C[C@H]32)cc1 253605432 GAMDNTJPXDASHP-QWHCGFSZSA-N 294.376 0.901 0 40 CCAB CN(C(=O)CCCn1cccn1)[C@@H]1CCCC[C@@H](O)[C@@H]1O 257273213 NFSLEUSBYONJTO-UMVBOHGHSA-N 295.383 0.786 0 40 CCAB CS(=O)(=O)NCCn1cccc(C(F)(F)F)c1=O 264372064 LZMCYFPBXFYKCF-UHFFFAOYSA-N 284.259 0.416 0 40 CCAB CNC(=O)C[C@H]1CN(C(=O)CC(C)C)Cc2ccnn21 575406450 POGLHQDSODZOHS-LBPRGKRZSA-N 278.356 0.949 0 40 CCAB COc1ccc(C(=O)N2CCN(C[C@H](C)O)CC2)c(F)c1 69893801 NNGVLODAEOPCSP-NSHDSACASA-N 296.342 0.973 0 40 CCAB Cc1cc(C(=O)N2CCO[C@@H](C(=O)O)C2)c(C)o1 43700447 DIMAZALIQAFSMD-SNVBAGLBSA-N 253.254 0.822 0 40 CCAB COC(=O)c1ccc(CN2CCNC(=O)CC2)o1 71793332 LOVXELPNGGWURG-UHFFFAOYSA-N 252.270 0.388 0 40 CCAB CC(=O)OCCOCNC(=S)NCc1ccco1 5664001 QKFUNTWLUWYZSA-UHFFFAOYSA-N 272.326 0.781 0 40 CCAB Cc1cc2c(cc3c(=O)n(CC(N)=O)nc(C)n32)o1 12115483 GKRGTFHNJUDBQV-UHFFFAOYSA-N 260.253 0.344 0 40 CCAB NS(=O)(=O)c1ccc(CC2CCNCC2)cc1 19726800 PXMRVDRFLMLHDR-UHFFFAOYSA-N 254.355 0.876 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@@H](Oc2ncc(F)cn2)C1 407947133 PFIZPYGABUNZON-SECBINFHSA-N 295.274 0.214 0 40 CCAB COc1cc(C[C@@H](N)C(=O)O)cc(OC)c1OC 19482080 AYPXBNMIJGVJDE-MRVPVSSYSA-N 255.270 0.667 0 40 CCAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)c(O)c1 5226255 UDBFVWWAOIYRGX-ZETCQYMHSA-N 266.253 0.441 0 40 CCAB COc1cc(N2CCN(C[C@H]3CCOC3)CC2=O)ccn1 1888834561 NLTCTIOYLYRPDT-GFCCVEGCSA-N 291.351 0.775 0 40 CCAB NC(=O)c1cc(OC2CN([C@H]3CCOC3)C2)ccn1 1889064735 UDYBVJBEAKHSCQ-VIFPVBQESA-N 263.297 0.032 0 40 CCAB Cc1nc(CN2CCO[C@H](C(=O)NC3CC3)C2)cs1 1889070782 MMAJRMMJYVZSBW-LBPRGKRZSA-N 281.381 0.931 0 40 CCAB COc1ccc(NC(=O)CSc2nncn2N)cc1 415207 VONQMWXSIJADKC-UHFFFAOYSA-N 279.325 0.731 0 40 CCAB O=C(N1CCCC1)N1CCC2(CCNC2=O)CC1 96071146 XHVWEYRNELIEQZ-UHFFFAOYSA-N 251.330 0.804 0 40 CCAB CC(C)(C)C(=O)NC1CCN(CCn2nccn2)CC1 2087121308 VMQAWEIWGQLAAC-UHFFFAOYSA-N 279.388 0.905 0 40 CCAB O=C1[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2CCN1CCO 1565546314 ZEMNOCGJYUCXHT-MNOVXSKESA-N 284.331 0.178 0 40 CCAB COCCNC(=O)C(=O)NCCc1ccccc1OC 9911430 YTEAYHHSSZQRBB-UHFFFAOYSA-N 280.324 0.117 0 40 CCAB O=C(C[C@H](NCCCO)C(=O)O)Nc1ccccc1F 10186442 RCJNMGGDRSDROA-NSHDSACASA-N 284.287 0.580 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(Cc2ccncc2)CCO1 2298174060 ONFMUVMXGCNDNJ-ZDUSSCGKSA-N 261.325 0.561 0 40 CCAB Cc1nc(CN2CCC[C@@H](NS(C)(=O)=O)C2)co1 659870209 FEIBFJQUAKOVMK-SNVBAGLBSA-N 273.358 0.497 0 40 CCAB CC(C)(C)C(=O)N[C@H]1CCCN(CC(=O)NC2CC2)C1 358380155 XKEZVASQHPIFJV-LBPRGKRZSA-N 281.400 0.892 0 40 CCAB OCCN1CCN(CCOCCOc2ccccc2)CC1 51210507 GXDKPSXATBOAFF-UHFFFAOYSA-N 294.395 0.692 0 40 CCAB CN(Cc1ccnn1C)C(=O)c1nn(C)cc1C(=O)O 12358010 JYGGEVBCEMIAGI-UHFFFAOYSA-N 277.284 0.124 0 40 CCAB Cc1noc(C)c1C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 78788317 ZEXXAWOJAJYFMK-OLZOCXBDSA-N 293.367 0.963 0 40 CCAB COC(=O)c1ccoc1Cn1cc(Cl)c(=O)[nH]c1=O 78965419 DZRJUDJCNYUVSQ-UHFFFAOYSA-N 284.655 0.618 0 40 CCAB O=S1(=O)C[C@H]2OC(=S)N(c3ccccc3)[C@H]2C1 2209075 JRDKHEGTYNJBNI-VHSXEESVSA-N 269.347 0.974 0 40 CCAB O=C(CN1C(=O)COc2ccccc21)NC[C@@H]1CCCO1 4454786 PQPIRFQJOWFCGD-NSHDSACASA-N 290.319 0.707 0 40 CCAB CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)CO)cc1 6304943 PJLZVOXTRMGCAP-ZDUSSCGKSA-N 296.367 0.745 0 40 CCAB CN1CCC[C@H](N2C(=O)c3ccccc3C2=O)C1=O 1410331 GAHOJARRTJDDDU-NSHDSACASA-N 258.277 0.903 0 40 CCAB CCCNC(=O)CN(C)[C@H](C(N)=O)c1ccccc1 25316587 KDLZDFZTWRHHKU-ZDUSSCGKSA-N 263.341 0.671 0 40 CCAB CCNc1ncc2nc(CC(=O)OC)c(=O)n(CC)c2n1 104058119 SBZAIFANVSTPGJ-UHFFFAOYSA-N 291.311 0.354 0 40 CCAB Nc1nc(CC(=O)c2ccccc2)nc(N2CCOCC2)n1 8380871 GOIQFJBKMDTYHM-UHFFFAOYSA-N 299.334 0.716 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)[C@H]2OCCc3ccccc32)CCO1 43702685 NOUMMOIPJPVDOH-STQMWFEESA-N 291.303 0.612 0 40 CCAB O=C(COC(=O)C1CC1)NCc1ccc2c(c1)OCO2 3258985 OSAJDNUGHHIEAQ-UHFFFAOYSA-N 277.276 0.985 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N(C)Cc1ccco1 44893437 CSTISEOVUCZVAK-UHFFFAOYSA-N 291.307 0.556 0 40 CCAB C[C@H]1CN(C(=O)CN2C[C@H](C)O[C@H](C)C2)CCO1 44892702 HPJJNTPSHMOVDS-SDDRHHMPSA-N 256.346 0.343 0 40 CCAB O=C(CN1CSCC1=O)NCCc1ccccn1 44870561 GXVUFDRPXYRHOU-UHFFFAOYSA-N 265.338 0.273 0 40 CCAB CC(C)CNC(=O)COc1ccc(-n2cnnn2)cc1 3351731 RPYZTUFYIDZPMH-UHFFFAOYSA-N 275.312 0.813 0 40 CCAB Nc1c(N2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 3319688 BTLXNWLAESVIST-UHFFFAOYSA-N 286.335 0.767 0 40 CCAB Cc1nnc(CN2CCc3ncnc(N(C)C)c3C2)n1C 97201881 UUDBNMMGJDPYSU-UHFFFAOYSA-N 287.371 0.538 0 40 CCAB Cc1cc(C)n(C[C@@H](C)CNC(=O)[C@@H]2CCC(=O)NC2)n1 48401814 YCWUTGQNJHCVPR-GXFFZTMASA-N 292.383 0.778 0 40 CCAB Cc1noc(C)c1CC(=O)NCCc1cnn(C)c1 48607285 REPTUXLDXIHAHP-UHFFFAOYSA-N 262.313 0.926 0 40 CCAB Cn1cnc(-c2cccc(NC(=O)[C@@H]3CNC(=O)C3)c2)n1 96008897 YWIQYTHMBAZESN-JTQLQIEISA-N 285.307 0.557 0 40 CCAB O=C(NCCO)C1CCN(C(=O)Nc2cccnc2)CC1 65614028 YTMMVUDFHXVTFD-UHFFFAOYSA-N 292.339 0.434 0 40 CCAB NC(=O)CC[C@@H](NC(=S)NCc1ccccc1)C(=O)O 4673289 UTEPYXMSIIAESI-SNVBAGLBSA-N 295.364 0.369 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(=O)c2ncn[nH]2)CC1 67172788 MJUWDFRKMUKZAH-UHFFFAOYSA-N 281.316 0.498 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3ccc(F)cc3)[C@H]2C1 9423974 JBVOVVFASGLAJB-ZJUUUORDSA-N 286.353 0.686 0 40 CCAB CC(=O)N1CCN(c2nnc(-c3ccccc3)c(=O)[nH]2)CC1 16661284 JLYLBCOVSJFAAE-UHFFFAOYSA-N 299.334 0.500 0 40 CCAB Cc1nc(S(=O)(=O)N2C[C@@H](C)N[C@H](C)C2)cn1C 70076848 VCYLOXRYMPGBPJ-RKDXNWHRSA-N 272.374 0.099 0 40 CCAB CC1(C)C(C(=O)N[C@H]2CCC(=O)NC2=O)C1(C)C 91492620 IGWGDRCADXTFBX-ZETCQYMHSA-N 252.314 0.590 0 40 CCAB CC(C)NC(=O)CN(C)CC1CCN(CCO)CC1 69628595 UTSIKDYJFLNHPF-UHFFFAOYSA-N 271.405 0.147 0 40 CCAB O=C(NCCN1CCOCC1)c1ccc(Cl)nc1 19397174 DWSIBMFUHQAQMK-UHFFFAOYSA-N 269.732 0.797 0 40 CCAB in-vivo CS(=O)(=O)N[C@H](CO)C[C@@H](O)c1ccccc1 95436036 JRTDMNZQWFHWRK-WDEREUQCSA-N 259.327 0.020 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ccccc2F)CCN1 88059709 QGVTYCKQGDZNSG-SECBINFHSA-N 258.318 0.808 0 40 CCAB OC[C@H]1CCCN1c1cc(N2CCSCC2)ncn1 72276139 RAKAHRMWJCWJLF-LLVKDONJSA-N 280.397 0.991 0 40 CCAB Cc1ccc(OCC(=O)N[C@H]2CCC(=O)NC2=O)c(C)c1 89754664 UTCFTTOHPOHXOG-NSHDSACASA-N 290.319 0.604 0 40 CCAB Cc1n[nH]c([C@@H]2CN(CCN3CCCC3=O)CCO2)n1 76048622 JBZSRFIKDVXDLJ-NSHDSACASA-N 279.344 0.109 0 40 CCAB CNCCCNCc1ccc(OCC(=O)O)cc1 62716808 AJARCCXMOMNSFX-UHFFFAOYSA-N 252.314 0.849 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc(N)n2C/C=C/c1ccccc1 72226868 LSRKWMPZFNIYDA-VMPITWQZSA-N 297.318 0.719 0 40 CCAB biogenic C[C@]1(C(N)=O)CN(C(=O)CCc2ccc(F)cc2)CCO1 72378275 ZBIVJYHJIXJQRP-OAHLLOKOSA-N 294.326 0.861 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](c2cccc(NCCO)n2)C1 72386589 XVABKOPNXBFJAI-LLVKDONJSA-N 299.396 0.625 0 40 CCAB CNC(=O)[C@@H]1CCCN(C(=O)c2cscn2)C1 72368646 HKPHACYUJPIDNM-MRVPVSSYSA-N 253.327 0.741 0 40 CCAB O=C(O)Cn1cc(N2C(=O)c3ccccc3C2=O)cn1 38030644 WNFJMVCANGQFBO-UHFFFAOYSA-N 271.232 0.768 0 40 CCAB O=C(NCc1cccnc1)[C@H]1CN(c2ncccn2)CCO1 72355757 IZSVDXSLJLHZIY-CYBMUJFWSA-N 299.334 0.393 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1ccccc1 32611715 WZNQQTMPNNAXJT-CYBMUJFWSA-N 296.392 0.769 0 40 CCAB CCOC(=O)C(=O)Nc1c(O)nc(SC)nc1O 72233563 VXIAIZKNCKSEBZ-UHFFFAOYSA-N 273.270 0.111 0 40 CCAB COc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cn1 44890499 KXEXZWNDIFHALA-UHFFFAOYSA-N 293.367 0.931 0 40 CCAB NCCn1cc(-c2nc(-c3ccncc3)no2)nn1 89696169 YCBHBUFDJWPQEL-UHFFFAOYSA-N 257.257 0.349 0 40 CCAB CC1CCN(C(=O)CN2CCC[C@H](CO)C2)CC1 47916188 YHQRZFSIZDCWOG-ZDUSSCGKSA-N 254.374 0.949 0 40 CCAB COc1cccc(OCC(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 85468914 JTEUVKCZUGWGPI-JTNHKYCSSA-N 295.335 0.322 0 40 CCAB CC1(C)CCCN1CCNS(=O)(=O)C[C@@H]1CCCO1 332354562 WFHJIVUXZLVFGK-LBPRGKRZSA-N 290.429 0.959 0 40 CCAB Cc1cnc(CNC(=O)[C@H]2C[C@@H]3CCNC[C@H]3O2)cn1 96042811 XSJNVMQQVFYLLM-CYZMBNFOSA-N 276.340 0.168 0 40 CCAB COc1ccccc1C1=N[C@@]2(CCCNC2)NC1=O 96516419 NCEWPWBEBLCSOO-AWEZNQCLSA-N 259.309 0.694 0 40 CCAB Cc1nc([C@@H]2CCCN2CCO)cc(N(C)C)n1 257215192 CPCSNGGDIAVPCN-LBPRGKRZSA-N 250.346 0.980 0 40 CCAB O=C(CN1CCC2(CC1)OCCC[C@@H]2O)N1CCCC1 257272470 NCNXDALNZSFLMT-ZDUSSCGKSA-N 282.384 0.615 0 40 CCAB Cn1nnc(Cn2cc(CCO)c(C(F)(F)F)n2)n1 289355273 HWQAYWWORKDDJF-UHFFFAOYSA-N 276.222 0.009 0 40 CCAB CO[C@H]1CCN(C(=O)/C=C/CN(C)C)C[C@@]12CCCO2 585290028 QAJZZTIDAROLCP-VZFYUFDISA-N 282.384 0.901 0 40 CCAB CCc1ccccc1S(=O)(=O)N[C@@H]1COC(=O)C1 585139897 GVWSLLVIKATIND-JTQLQIEISA-N 269.322 0.843 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccno1 585277339 UUONIQIRAPHRTB-GFCCVEGCSA-N 267.285 0.171 0 40 CCAB Cn1cccc1C(=O)N1CC(=O)N[C@H]2CCCC[C@H]21 89756713 DCFXUYUYGYJVKV-WDEREUQCSA-N 261.325 0.908 0 40 CCAB COc1ccc(C(=O)N2CC3(CC(=O)N(C)O3)C2)c(F)c1 1549161428 HDKGRLHWFJJJGI-UHFFFAOYSA-N 294.282 0.823 0 40 CCAB CSc1ncc(C)c(N2CC[C@@](F)(C(N)=O)C2)n1 1888844075 HOPDYUDCHGCKJI-NSHDSACASA-N 270.333 0.911 0 40 CCAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1N 5118336 XGHSAYXOLWOBNG-LURJTMIESA-N 299.714 0.923 0 40 CCAB COc1ccc(S(=O)(=O)NCCN(C)C)cc1C 10111612 GAYZQNHWGXGFAO-UHFFFAOYSA-N 272.370 0.844 0 40 CCAB C[C@H](Sc1nc(N)nc(N)n1)C(=O)NC1CCCCC1 12745911 CJEKIUOKFYLQKT-ZETCQYMHSA-N 296.400 0.966 0 40 CCAB COc1nccnc1N(C)CC1CCN(CC(N)=O)CC1 1775973197 BKVFZGFFVUVSAJ-UHFFFAOYSA-N 293.371 0.119 0 40 CCAB C[C@H]1CN(CCNC(=O)c2cnccn2)C[C@H](C)O1 40489248 YIOADNUECXVUDG-QWRGUYRKSA-N 264.329 0.316 0 40 CCAB Cn1cc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)cn1 40528130 ZQHHBDLBNKNSSP-JTQLQIEISA-N 285.369 0.610 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N(C)Cc1ccnn1C 20602643 LZILDDLJVXOCCS-UHFFFAOYSA-N 283.357 0.581 0 40 CCAB Cc1cnc(N2CCO[C@@H](CN)C2)nc1N(C)C 32529688 LXRJEMXJMUJLLL-JTQLQIEISA-N 251.334 0.015 0 40 CCAB CS(=O)(=O)NCc1ccccc1N1CCOCC1 41531825 HHBFNWTXZRKQIX-UHFFFAOYSA-N 270.354 0.572 0 40 CCAB Cc1cc(C)c(S(=O)(=O)NCC(=O)O)cc1C 216006 HFPMJHFMANXUNI-UHFFFAOYSA-N 257.311 0.975 0 40 CCAB C[C@@H]1CCC[C@@H]1NC(=O)C(=O)Nc1ccn(C)n1 77758828 VOIHUIWOVPVHQS-BDAKNGLRSA-N 250.302 0.663 0 40 CCAB COC(=O)/C=C/C(=O)N[C@H](O)C(Cl)(Cl)Cl 1733708 DPHHDAOPRCIKPL-YRFDSLTASA-N 276.503 0.520 0 40 CCAB Cc1ccoc1C(=O)N1CCCN(S(C)(=O)=O)CC1 24779281 WEMMHBSYBCGLTQ-UHFFFAOYSA-N 286.353 0.696 0 40 CCAB O=C(Nc1cnn(Cc2ccccc2)c1)[C@@H]1C[C@H](O)CN1 37770094 HKFSKMAHYYEBKX-KBPBESRZSA-N 286.335 0.593 0 40 CCAB Cc1cc(=O)n2nc(CN3CCC(O)CC3)sc2n1 26859528 WZKHXAZFSXTZIK-UHFFFAOYSA-N 280.353 0.416 0 40 CCAB CCCCCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C 1954769 USGNPNRCCDCDSN-UHFFFAOYSA-N 280.332 0.289 0 40 CCAB O=C(C[C@H]1CCCO1)NCc1cccnc1-n1cncn1 44943253 UNAPQNRTGJRLOY-GFCCVEGCSA-N 287.323 0.848 0 40 CCAB COc1ccccc1[C@@H](C)N(C)C(=O)Cn1cnnn1 44909449 DKIZAWFICXFFSQ-SNVBAGLBSA-N 275.312 0.901 0 40 CCAB COC(=O)c1cccc(C(=O)NC[C@H]2CCOC2)n1 48231872 XXAGKPMCMFCTJM-SECBINFHSA-N 264.281 0.635 0 40 CCAB Cn1nc(NCCc2c[nH]c3ccccc23)c(=O)n(C)c1=O 12759424 USGXJUXXBZEBHU-UHFFFAOYSA-N 299.334 0.615 0 40 CCAB O=C(COCC(F)(F)F)NC[C@H]1CCS(=O)(=O)C1 48333479 AWVDZXUJZDTQFX-SSDOTTSWSA-N 289.275 0.116 0 40 CCAB Cc1noc(C)c1C(=O)N[C@@H](C)CN1CCOCC1 46888757 OJRGYZLZEGZVSI-VIFPVBQESA-N 267.329 0.742 0 40 CCAB O=S1(=O)CC[C@H](O[C@H](O)C(Cl)(Cl)Cl)C1 3668223 KMYVMMWCYWUEPZ-WHFBIAKZSA-N 283.560 0.879 0 40 CCAB CC[C@H]1CN(C(=O)CSc2nc(C)n[nH]2)CCO1 49151779 VIOILTZUNHRBSB-VIFPVBQESA-N 270.358 0.843 0 40 CCAB C[C@@H]1CC(C)(C)C[C@@](CO)(NC(=O)C(=O)NC2CC2)C1 72305919 KSDRZGTZBOIXHT-BMIGLBTASA-N 282.384 0.959 0 40 CCAB O=C(CCCn1cccn1)N[C@@H]1CCc2nccn2C1 65552892 CMGYIVPXYBDKBO-GFCCVEGCSA-N 273.340 0.991 0 40 CCAB C[C@@H](O)[C@H](NC(=O)c1ccccc1Cl)C(=O)O 4992567 RCUHLDWTVRKYER-MUWHJKNJSA-N 257.673 0.904 0 40 CCAB CS(=O)(=O)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 306131264 JZLCOCYZOLSMHT-XQQFMLRXSA-N 298.364 0.257 0 40 CCAB Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1C 15520246 DLJJUWSGZYRKEW-UHFFFAOYSA-N 273.292 0.792 0 40 CCAB CN(CC(=O)Nc1ccccc1F)CC(=O)N(C)C 7607853 GLGDHISVGAWXNP-UHFFFAOYSA-N 267.304 0.784 0 40 CCAB O=C(CNc1nc(Cl)nc2[nH]cnc12)NC1CC1 9532173 UOOLREHMPUJIBZ-UHFFFAOYSA-N 266.692 0.697 0 40 CCAB CCc1ccc(C(=O)N2CCN(C[C@H](C)O)CC2)o1 71871231 YRFOSPVQMGBKEW-NSHDSACASA-N 266.341 0.981 0 40 CCAB Cc1cnn(CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1 69386510 CDJOOCZDNVMRFO-ZDUSSCGKSA-N 286.335 0.404 0 40 CCAB CCOC(=O)[C@@H](C)N1CCCN(C(=O)CC)CC1 71836899 LODDANDYOSSXRT-LLVKDONJSA-N 256.346 0.882 0 40 CCAB CC(C)[C@H]1N=C(O)N(CCN2CCOCC2)C1=O 27076575 JCLLTJNKNINXEJ-SNVBAGLBSA-N 255.318 0.099 0 40 CCAB COc1cc([C@H]2C[C@@]2(N)C(=O)O)cc(OC)c1O 62713205 DBLLJIVVSFDCFT-KRTXAFLBSA-N 253.254 0.679 0 40 CCAB CN1CCO[C@@H](CNC[C@H](O)COCc2ccccc2)C1 72254043 PWUJDPFYISYCON-HOTGVXAUSA-N 294.395 0.484 0 40 CCAB COC[C@H](NC(=O)Nc1ncnn1C)c1ccco1 95977091 ASINSVXPZYMHDY-QMMMGPOBSA-N 265.273 0.917 0 40 CCAB Cc1ccc(C(=O)NCCNc2cnccn2)c(=O)[nH]1 75118643 FIDJKXGFCITYIC-UHFFFAOYSA-N 273.296 0.315 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCN(C)CC2)no1 22585795 SREOZQSJHKARAZ-SNVBAGLBSA-N 252.318 0.557 0 40 CCAB CN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccccc1F 62702256 GLESJJHTLQCHRD-MNOVXSKESA-N 253.229 0.809 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCN(C)C 170387645 UWDCWEATAUTYKN-GHMZBOCLSA-N 255.362 0.359 0 40 CCAB CCOC[C@@H]1CN(c2ccc3nncn3n2)Cc2cncn21 306126247 DQSIMMBSGLWBIS-LBPRGKRZSA-N 299.338 0.919 0 40 CCAB COC(=O)c1cc2c(=O)n(CCCO)ccc2nc1C 38784136 GDNSFMAJSFBRLI-UHFFFAOYSA-N 276.292 0.874 0 40 CCAB biogenic COCCCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1 36923016 HHPUIHNCMRFHTO-UHFFFAOYSA-N 291.300 0.839 0 40 CCAB NS(=O)(=O)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 75542674 HUQCJUVOFRIGGL-VXGBXAGGSA-N 270.354 0.778 0 40 CCAB COc1cccc(N2C(=O)O[C@@H]3CS(=O)(=O)C[C@@H]32)c1 217363502 XOQSHAITEYETCY-WDEREUQCSA-N 283.305 0.817 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CN 218618236 BHCRJYAUOWTJIT-SRVKXCTJSA-N 272.345 0.382 0 40 CCAB COC[C@H](O)CN1CCC[C@H](C(=O)NCC(F)(F)F)C1 75928466 VAWTWTPOANUCQY-VHSXEESVSA-N 298.305 0.384 0 40 CCAB COCCCN(CCC(=O)OC)CCC(=O)OC 41350743 NXLDHCVARSJYLG-UHFFFAOYSA-N 261.318 0.451 0 40 CCAB CC(=O)N1CCN(c2cc(C)c(C(=O)O)cn2)CC1 72223726 XDMLKCXMBKABNT-UHFFFAOYSA-N 263.297 0.757 0 40 CCAB NC(=O)[C@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1 40479781 OCQMRLPLWZYWFV-RYUDHWBXSA-N 261.325 0.410 0 40 CCAB CCNC(=O)[C@@H](C)NS(=O)(=O)C[C@@H](CC(C)C)OC 420652667 VKCBCXBAEZQVQJ-GHMZBOCLSA-N 294.417 0.492 0 40 CCAB COC(CN1CCN(c2ccc(F)cn2)CC1)OC 225452120 LHWAPJAFXKRVFU-UHFFFAOYSA-N 269.320 0.962 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CN(Cc3cccnc3)C[C@@H]2C1 96063647 ZTEOWBOJKYRZGH-BETUJISGSA-N 281.381 0.405 0 40 CCAB Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)c2ccc[nH]2)cn1 96246004 ZMVYMDCYUZKNKI-OLZOCXBDSA-N 299.334 0.768 0 40 CCAB CC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2cnn(C)c2)C1 96192251 SWJRGVKRHFDXQW-UWVGGRQHSA-N 264.329 0.688 0 40 CCAB COCCN1C[C@@H]2CN(Cc3ccco3)C[C@@H]2C1=O 96244978 JQNCXTDSQUPQOF-AAEUAGOBSA-N 264.325 0.816 0 40 CCAB CCCS(=O)(=O)N1CCO[C@@H](c2nc(C)cn2C)C1 257326602 WXVTWXTWPLYXIA-LLVKDONJSA-N 287.385 0.842 0 40 CCAB CCO[C@H]1CN(C(=O)c2cocn2)Cc2ccnn2C1 253384855 QJRQPPQTHRGDCJ-NSHDSACASA-N 276.296 0.932 0 40 CCAB C[C@@]1(O)CN(CC2CC2)CC[C@H]1n1ccc(O)nc1=O 257312150 UMQZGDINHHKONX-BXUZGUMPSA-N 279.340 0.357 0 40 CCAB O=S1(=O)CC[C@@H](N[C@H]2Nc3ccccc3NO2)C1 575421380 PLLTVARLFYZLEN-KCJUWKMLSA-N 269.326 0.516 0 40 CCAB CCc1nc(CNCC2CCN(CCO)CC2)no1 69601194 GKQJRWWLFFMRFI-UHFFFAOYSA-N 268.361 0.426 0 40 CCAB CCOC(=O)CN(C)S(=O)(=O)c1ccccc1 47852818 RJKBFXQHKBXMFB-UHFFFAOYSA-N 257.311 0.870 0 40 CCAB CN(Cc1ccc(Cl)cc1)C(=O)CNC(=O)CN 37804983 PTFPQZUWWIHBJC-UHFFFAOYSA-N 269.732 0.373 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)CC[C@H]2CCCO2)CCO1 91293070 AQMFUQIKOLVPOB-MNOVXSKESA-N 271.313 0.648 0 40 CCAB CN(C(=O)c1cccc2cn[nH]c12)[C@H]1CCS(=O)(=O)C1 40494137 FQXHACDWLNDKNU-JTQLQIEISA-N 293.348 0.822 0 40 CCAB C[C@@H]1C(=O)O[C@H]([C@@H]2CCC[C@H](CCC(=O)O)O2)[C@H]1O 1534685675 QXFOLSRGHCBTKB-SRHMGVCXSA-N 272.297 0.711 0 40 CCAB O=S(=O)(c1cccnc1)N1CC[C@@H](n2ccnn2)C1 206933575 QRCKJCRKCWVAPZ-SNVBAGLBSA-N 279.325 0.309 0 40 CCAB O=C(NC[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1 9909818 XHSYYGPQHOELAW-VIFPVBQESA-N 283.715 0.969 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(CNC[C@H]2C(=O)O)C1 585672958 STXHDAIDPDJKGQ-TVQRCGJNSA-N 270.329 0.918 0 40 CCAB Cn1ncnc1CN1CCN(Cc2ccccc2)C(=O)C1 1889104395 LZIZWGWHIAMMST-UHFFFAOYSA-N 285.351 0.660 0 40 CCAB CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O 4086216 KQLYNTGVFIMIPD-STQMWFEESA-N 276.336 0.926 0 40 CCAB biogenic CCN(CCOC)C(=O)C[C@@H]1OC[C@H]2CNCC[C@@H]12 2056226226 NJNDKMHUZINWKQ-UPJWGTAASA-N 270.373 0.496 0 40 CCAB CONC(=O)c1ccc(OC[C@@H]2CCCO2)nc1 253473515 VSPOYGVBHFICFU-JTQLQIEISA-N 252.270 0.931 0 40 CCAB CC(C)NC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cc[nH]c3)C[C@H]1O2 1565548873 LGRDEMICBBEFGT-YNEHKIRRSA-N 291.351 0.769 0 40 CCAB C[C@@H](OCC1CC1)C(=O)NCc1nnc(S)n1C 104124608 MBAQTVHAMXXHRW-SSDOTTSWSA-N 270.358 0.535 0 40 CCAB Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)NC1CC1 104135624 JQHZTRSZHYJGBO-UHFFFAOYSA-N 260.297 0.461 0 40 CCAB C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O 150007 BLCZRJJUSHWSFB-RXMQYKEDSA-N 263.205 0.454 0 40 CCAB CCc1nsc(N2CCN(C(=O)[C@@H](C)N)CC2)n1 97019903 UHXQIXRNVCNNLB-MRVPVSSYSA-N 269.374 0.096 0 40 CCAB C[C@@H](NC(=O)[C@@H](C)S(C)(=O)=O)c1ccncc1 47721806 IOLCDJSSNWLTOG-RKDXNWHRSA-N 256.327 0.692 0 40 CCAB COCCOCC(=O)NC[C@@H](C)N1C[C@H](C)O[C@H](C)C1 106057258 IGRYZKCDXWKFRO-UPJWGTAASA-N 288.388 0.263 0 40 CCAB CCOc1ncccc1CNC(=O)N1CCNC(=O)[C@H]1C 106528668 ZRDWYOWPMRXTPP-SNVBAGLBSA-N 292.339 0.510 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NCCSC1CCCC1 25247892 AABAORFKUXOQDG-UHFFFAOYSA-N 297.380 0.329 0 40 CCAB Cc1c([C@H](C)NC(=O)[C@@H]2C[C@@H]2C(=O)O)cnn1C 37796750 LBFHIJXQHCZUNG-ZQARSLAVSA-N 251.286 0.626 0 40 CCAB CS(=O)(=O)Nc1cccc(NC(=O)CCC(=O)O)c1 37792614 ZBMAZRLJFJWSKO-UHFFFAOYSA-N 286.309 0.861 0 40 CCAB CC(=O)N1C(=O)[C@@H]2[C@@H](C(=O)N1C(C)=O)[C@H]1C=C[C@H]2C1 103920745 KFNJPTNJWNEOGS-NAKRPEOUSA-N 262.265 0.104 0 40 CCAB C[C@@H](C(=O)NC(=O)NC1CCCC1)N1CCC[C@@H](O)C1 25316702 MTTACAOBNOBNHV-CMPLNLGQSA-N 283.372 0.600 0 40 CCAB CCN1C[C@H](C)[C@H](NS(=O)(=O)N(C)[C@H](C)C2CC2)C1 107059014 TYWBKDYJKFBBMN-DMDPSCGWSA-N 289.445 0.891 0 40 CCAB Cc1cnc(C(=O)N[C@]2(C(=O)O)CCSC2)cn1 43503474 NECDTHXESVZUSO-LLVKDONJSA-N 267.310 0.475 0 40 CCAB O=C(CSc1cccc[n+]1[O-])NC[C@H]1CCCO1 3223236 MBEJMBGJDBVANA-SNVBAGLBSA-N 268.338 0.707 0 40 CCAB COCCNC(=O)CSc1nc(C)cc(C)n1 26974907 BAJYYDFQWHAXCS-UHFFFAOYSA-N 255.343 0.948 0 40 CCAB C[C@H](O)CNC(=O)NCc1ccc2c(c1)OCCO2 44948465 KXHSYPXZRMCHQS-VIFPVBQESA-N 266.297 0.638 0 40 CCAB CC(C)c1nn(C)c(N2CCOCC2)c1CN[C@H](C)CO 58432632 GTVWTEFYXXBCBI-GFCCVEGCSA-N 296.415 0.851 0 40 CCAB O=C(NC1CCN(c2ncccn2)CC1)c1ccc(=O)[nH]c1 36391542 BKGCUKISPJWNHW-UHFFFAOYSA-N 299.334 0.564 0 40 CCAB CS(=O)(=O)NCCNC(=O)CCC(=O)c1ccccc1 29678270 DVGJNGZREGZIAX-UHFFFAOYSA-N 298.364 0.315 0 40 CCAB COc1ccccc1N1CCN(c2cn[nH]c(=O)n2)CC1 11991495 WHAXDTWWBUCENN-UHFFFAOYSA-N 287.323 0.500 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1 11919313 KEJGAYKWRDILTF-VAPHQMJDSA-N 260.286 0.375 0 40 CCAB Cn1nc(C(=O)Nc2sccc2C(N)=O)ccc1=O 2658453 PLHQPRRXRZUFFG-UHFFFAOYSA-N 278.293 0.193 0 40 CCAB COC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 3438358 FYUQSPKYDCVNSO-CQSZACIVSA-N 274.276 0.553 0 40 CCAB O=c1nncc(N2CCN(c3ccccc3)CC2)[nH]1 5009335 NPYWXLQCADZIBQ-UHFFFAOYSA-N 257.297 0.492 0 40 CCAB CC[C@@H]1CN(C(=O)NCCNc2ncccn2)CCO1 65609032 UDNFQGDKHLYXMA-LLVKDONJSA-N 279.344 0.709 0 40 CCAB O=C(NS(=O)(=O)C1COC1)[C@@H]1C[C@H]1C1CCC1 408501241 QJACPJKEOXEWHU-VHSXEESVSA-N 259.327 0.267 0 40 CCAB CCOCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 4725000 GUPUKFDGJPLTST-UHFFFAOYSA-N 286.353 0.029 0 40 CCAB O=C(Nc1cccc2cccnc12)NC(CO)CO 72303904 UEMKEWYSSDEYPW-UHFFFAOYSA-N 261.281 0.710 0 40 CCAB C[C@@H](Sc1nnnn1C(C)(C)C)C(=O)N1CCNC1=O 8324639 OIKARPNBBNHHIM-SSDOTTSWSA-N 298.372 0.461 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1cc(=O)n(C)c2ccccc12 72326090 BZQTZALFOMHYDH-VIFPVBQESA-N 288.303 0.830 0 40 CCAB biogenic CC(C)C[C@@H]1COCCN1C(=O)NCc1ncn(C)n1 91791855 AYABGATZJXQUHU-LLVKDONJSA-N 281.360 0.772 0 40 CCAB CCNC(=O)c1cc(N2CC[C@@H](C(N)=O)C2)ccn1 95956599 XLNNPCYCCGZGCT-SECBINFHSA-N 262.313 0.143 0 40 CCAB COC(=O)[C@H]1CN(CCCc2cnn(C)c2)C[C@@H](C)O1 89496893 LHVJTSBOUZWYSA-DGCLKSJQSA-N 281.356 0.615 0 40 CCAB CC[C@@](C)(CC(=O)OC)NCc1nnc(C)n1C 89942044 ONFZNQLSTRRNGB-LBPRGKRZSA-N 254.334 0.945 0 40 CCAB Cc1n[nH]c([C@H]2CN(Cc3ccn(C)c(=O)c3)CCO2)n1 76048030 KXBJPBHHJLIUOG-GFCCVEGCSA-N 289.339 0.385 0 40 CCAB OCCCSCCNc1ncnc2[nH]cnc12 76062982 NFOIRKMMCUGOSI-UHFFFAOYSA-N 253.331 0.880 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)C3CC=CC3)CCO2)n1 76045366 YFLRAPLYNHWBJX-LLVKDONJSA-N 262.313 0.979 0 40 CCAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(O)=NC1=O 64219567 SRPKBOVPESNRSA-RNFRBKRXSA-N 286.284 0.698 0 40 CCAB Nc1cc(-c2ccco2)nn(CC(=O)NCC2CC2)c1=O 72398193 FRZXVDDJURAYSN-UHFFFAOYSA-N 288.307 0.612 0 40 CCAB O=C(O)[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218002575 GATLREUHYQAQBE-MWLCHTKSSA-N 290.724 0.949 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)COC 218028996 WTTSKPVGLLSZHS-AGIUHOORSA-N 269.366 0.931 0 40 CCAB O=C1NC2(CCNCC2)Nc2cc3c(cc21)OCO3 72221247 JGAHGMUICFDMNS-UHFFFAOYSA-N 261.281 0.650 0 40 CCAB Cc1cc(NC(=O)CN(C)CC(=O)NC2CC2)on1 44894886 FFZPGMSSDPGNSC-UHFFFAOYSA-N 266.301 0.132 0 40 CCAB CN(CCn1ncn(C)c1=O)Cc1ccc(F)cc1 187398455 ZYDCNXGKLYJJQW-UHFFFAOYSA-N 264.304 0.853 0 40 CCAB Cc1cc(NC(=O)CNC(=O)c2ccc(=O)[nH]c2)no1 44458892 HDXADZRDFAIRSK-UHFFFAOYSA-N 276.252 0.040 0 40 CCAB CN(C(=O)CN)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 79390801 RUDYSANJCHECHC-SECBINFHSA-N 257.334 0.413 0 40 CCAB NC[C@@H]1CCN(c2ccc(F)cc2F)S1(=O)=O 222544020 IOCGSMXKHNFVPC-QMMMGPOBSA-N 262.281 0.832 0 40 CCAB CCOP(=O)(OCC)[C@@H](NC(C)=O)C(=O)OC 143506577 BVVVTHBAJOOANW-MRVPVSSYSA-N 267.218 0.888 0 40 CCAB CCC[C@]1(CO)CCCN1C(=O)c1ccc(O)nn1 331304088 UEPCDXZVPYTYIZ-CYBMUJFWSA-N 265.313 0.949 0 40 CCAB C[C@H]1Cc2cc(S(=O)(=O)NCCCN)ccc2O1 97229275 GDSVVPKJDANVRM-VIFPVBQESA-N 270.354 0.637 0 40 CCAB O=C(COc1ccc(-n2cccn2)nn1)N1CCCC1 90607717 DQDCHZVIMDOXOX-UHFFFAOYSA-N 273.296 0.664 0 40 CCAB O=C(Cn1cnnn1)N(CC(F)(F)F)C1CCC1 96454907 XNXHTDJCMDBZTO-UHFFFAOYSA-N 263.223 0.617 0 40 CCAB O=C(O)CN1CCC2(CC1)CCN2c1ncccn1 96239461 HRTUANNRBUJCLW-UHFFFAOYSA-N 262.313 0.606 0 40 CCAB CS(=O)(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2Oc1cccnc1 96041700 SURQWDBGFXLOSJ-YNEHKIRRSA-N 298.364 0.652 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)C3=CCCCC3)CC[C@@H]12 96107073 HNFXMFGTNGKWHJ-OLZOCXBDSA-N 278.352 0.850 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(F)cc1 96525228 KLDVCIRPTLFFQT-WDEREUQCSA-N 261.318 0.621 0 40 CCAB CC(=O)N1CCN(C)C[C@@H]1C(=O)Nc1ccc(F)cc1 257264299 LTUBDOJTGNIQGE-CYBMUJFWSA-N 279.315 0.927 0 40 CCAB O=S(=O)(C[C@@H]1CCCCO1)N[C@@H]1C[C@@H](O)C12CCC2 585091894 BHHXKNMWOCCQGN-QJPTWQEYSA-N 289.397 0.778 0 40 CCAB Cc1ccc(CN2CCC[C@@](O)(CCC(N)=O)C2)cn1 585277844 YJXGCCIWFJDPEN-OAHLLOKOSA-N 277.368 0.982 0 40 CCAB COc1cccc(C=c2sc3n(c2=O)CCN=3)c1 585680317 LQZJMCTVTWCKCX-UHFFFAOYSA-N 260.318 0.380 0 40 CCAB Cc1cc(CCC(N)=O)cc([C@@H]2CCCN2CC(N)=O)n1 72366583 MOMSPAMJMHQDKF-ZDUSSCGKSA-N 290.367 0.430 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)c1cc(-c2ccco2)on1 72096284 UMHAMEIQNCMCEL-QMMMGPOBSA-N 275.264 0.895 0 40 CCAB Cc1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)cn1 44723920 MVXYWKOTNKPCCI-JTQLQIEISA-N 268.338 0.555 0 40 CCAB Cc1ccc(NC(=O)C(=O)NC[C@@]2(O)CCOC2)cc1F 179650489 JMLLHQLJJLZWHX-AWEZNQCLSA-N 296.298 0.340 0 40 CCAB COCC(=O)Nc1nc2c(s1)C(=O)NCCC2 211128754 HKKWSRKFRPRWLW-UHFFFAOYSA-N 255.299 0.404 0 40 CCAB COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1C 5018765 BJICPPSPPVKSEO-UXBLZVDNSA-N 290.275 0.981 0 40 CCAB O=C(C[C@H]1CSc2nccc(=O)n21)N1CCOCC1 11613522 QYJVKQIWVOJMJN-VIFPVBQESA-N 281.337 0.139 0 40 CCAB CCN1OC2(CCN(Cc3cnc[nH]3)CC2)CC1=O 1549162472 QKRLAJLAAMFNPM-UHFFFAOYSA-N 264.329 0.928 0 40 CCAB O=C(NCCS(=O)(=O)O)c1ccc(Cl)cc1 5894293 TXMKOSRVXTVQRU-UHFFFAOYSA-N 263.702 0.958 0 40 CCAB NC(=O)COc1ccc([C@H]2NC(=O)CS2)cc1 16401284 UVYSAVMYCPPTLI-NSHDSACASA-N 252.295 0.412 0 40 CCAB CN(C)C1(CNC(=O)[C@@H]2CNCCO2)CCCCC1 19746425 ZMYDRPTZBHUSLL-LBPRGKRZSA-N 269.389 0.356 0 40 CCAB CO[C@@H](CNC(=O)c1cn(C)nn1)c1ccco1 206862286 DDEYRDZGYJIEDG-JTQLQIEISA-N 250.258 0.526 0 40 CCAB CCOC(=O)C1CCN(c2ccc3nnnn3n2)CC1 22095453 PCZFSRVYWOHGJT-UHFFFAOYSA-N 276.300 0.299 0 40 CCAB Nc1ncc(C(=O)NS(=O)(=O)c2ccccc2)s1 96191008 BOAWMZBPQPAQNA-UHFFFAOYSA-N 283.334 0.844 0 40 CCAB O=C(c1cncnc1)N1CC[C@H]2C[C@@]21C(=O)NC1CCC1 2056225384 PMHNJSONVCSQEW-NHYWBVRUSA-N 286.335 0.750 0 40 CCAB CN1CCOC[C@@]2(C1)CN(C(=O)c1cc[nH]c1)CCO2 1565547973 ZPOBGNXACVJZKH-CQSZACIVSA-N 279.340 0.188 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3cc[nH]c3)[C@@H]2C1 1565549278 TVDFHKCFDGTORO-WDEREUQCSA-N 283.353 0.121 0 40 CCAB CN1CC[C@H](N2CCC[C@H](NC(=O)C3CC3)C2)C1=O 1006518880 DHKIQRCSALSPCG-RYUDHWBXSA-N 265.357 0.208 0 40 CCAB C[C@@H](O)CN(C[C@@H](C)O)S(=O)(=O)c1ccc(N)cc1 1596754 FCGKZYCWYCLLQN-NXEZZACHSA-N 288.369 0.021 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@H](Oc2ncc(F)cn2)C1 575612198 JCLXTOPQDKGQGI-NSHDSACASA-N 296.302 0.122 0 40 CCAB COCCS(=O)(=O)Cc1nnnn1-c1ccccc1 40070226 VOIOTRCARDWZCV-UHFFFAOYSA-N 282.325 0.224 0 40 CCAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1nncs1 30568301 RWLNIWDNECKRBZ-RNFRBKRXSA-N 254.315 0.639 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N(C)[C@H]1CCNC1 50252966 JMTLRODRSOEMKA-JTQLQIEISA-N 272.374 0.019 0 40 CCAB NC[C@@H]1CCN(C(=O)c2cccc3c2OCCO3)C1 50245791 HWEYBAMKIQPCSJ-JTQLQIEISA-N 262.309 0.879 0 40 CCAB CCCCn1nnnc1CN1CCN(C(=O)N(C)C)CC1 40513739 CAUCDUOEUWWZAX-UHFFFAOYSA-N 295.391 0.272 0 40 CCAB CC(C)[C@H](C)NC(=O)CCNS(=O)(=O)c1cccnc1 32826423 QPCVBLPUSQYUPP-NSHDSACASA-N 299.396 0.911 0 40 CCAB CN(C)c1ncccc1CNC(=O)[C@H]1CCS(=O)(=O)C1 32924809 BKDOFSSIJYXXBM-NSHDSACASA-N 297.380 0.199 0 40 CCAB O=C(O)C[C@@H](NCc1ccco1)C(=O)OC[C@@H]1CCCO1 553845 LDYNNTCCQHKPHF-NWDGAFQWSA-N 297.307 0.935 0 40 CCAB CCOc1ccc(C(=O)N(CC)[C@H]2CC(=O)NC2=O)cc1 103389331 MLOKRUBQFHDPKV-LBPRGKRZSA-N 290.319 0.963 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 42369218 FIFPUPDHWXVPLT-WCQYABFASA-N 290.367 0.646 0 40 CCAB CC(C)NC(=O)CNC(=O)c1cccc(C(N)=O)c1 23082379 NEVJZRGHHFVDQK-UHFFFAOYSA-N 263.297 0.040 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1 78878597 KTTRWBAITJZJOL-MWLCHTKSSA-N 276.340 0.659 0 40 CCAB Cc1cc2nc(CN(CCO)CCO)[nH]c2cc1C 1684164 LQQYMOGCJZRLKS-UHFFFAOYSA-N 263.341 0.966 0 40 CCAB N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)O 2556529 JBOHJUDJUVTRCF-JTQLQIEISA-N 268.338 0.448 0 40 CCAB Cc1nc2ccccc2nc1CN1CCNC(=O)C1 24013935 FRKPXOFCRWDWNZ-UHFFFAOYSA-N 256.309 0.870 0 40 CCAB COC(=O)CSc1nnnn1-c1cccc(C(=O)O)c1 4743738 DSAHNPPPIGLCQU-UHFFFAOYSA-N 294.292 0.626 0 40 CCAB CC1CCC2(CC1)NC(=O)N(CN1CCOCC1)C2=O 25285836 VQLDKUJEDKFXRT-UHFFFAOYSA-N 281.356 0.777 0 40 CCAB COCC[C@@H](C)NC(=O)NC[C@H](c1cnn(C)c1)N(C)C 72287717 FMTBKWVHEAXQAR-DGCLKSJQSA-N 297.403 0.747 0 40 CCAB Cn1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1=O 25344447 UMARONWUZQXYSR-UHFFFAOYSA-N 299.334 0.138 0 40 CCAB CCOC(=O)c1cnc(SC)nc1NCCO 1644829 JLKRBPJUVGFLCV-UHFFFAOYSA-N 257.315 0.779 0 40 CCAB CCCC[C@@H](NC(N)=O)C(=O)N1CCC2(CC1)OCCO2 58419927 IQFRTDHOKKOEBS-LLVKDONJSA-N 299.371 0.579 0 40 CCAB CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 45163651 XAXVESBKSAUMHY-SECBINFHSA-N 276.292 0.557 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3C4C5[C@]6(CC7(CC7)C[C@]516)[C@H]2[C@@H]43 104291767 IUHGBXUQVZUVDO-IUUOYCKKSA-N 283.331 0.510 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCC[C@@H](n2cncn2)C1 72234858 GPBPINGXWLLYIT-SNVBAGLBSA-N 260.301 0.787 0 40 CCAB CCc1ccccc1OCC(=O)OCC(=O)NC(N)=O 2655913 RIBPZKRKNWWNKX-UHFFFAOYSA-N 280.280 0.366 0 40 CCAB COc1ccc(C(=O)OCC(=O)N(C)C)c(OC)c1 2642778 YXWHYBLMHWYQCF-UHFFFAOYSA-N 267.281 0.949 0 40 CCAB CNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc3C2)C1=O 3359434 MLVLFVFPGAZSLO-OAHLLOKOSA-N 287.319 0.212 0 40 CCAB Cc1ccccc1CCNC(=O)[C@@H](C)N(C)CC(N)=O 48871797 ZBSACRDSKSIFOH-GFCCVEGCSA-N 277.368 0.459 0 40 CCAB CCc1nnc(SCC(=O)Nc2ncccn2)n1N 409164438 ILVYYVPCOZFZNC-UHFFFAOYSA-N 279.329 0.075 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Sc1nnnn1C(C)(C)C 9218047 SPDNPGWMNQPKPH-ZCFIWIBFSA-N 286.361 0.364 0 40 CCAB O=C(CN1CCCC1=O)NCCc1nnc2ccccn12 65621891 RTIRNYFIOVECBA-UHFFFAOYSA-N 287.323 0.010 0 40 CCAB Cc1cnc(NC(=O)[C@@H]2CCS(=O)(=O)C2)s1 14671207 KVAWVANYQSTWEU-SSDOTTSWSA-N 260.340 0.825 0 40 CCAB O=C(NCCCO)C(=O)Nc1cccc2ncccc12 6764562 VTDICJCCYXQGGX-UHFFFAOYSA-N 273.292 0.672 0 40 CCAB CCNC(=O)CNc1nc(C(C)C)nc(N(C)C)n1 96494520 GHNDDTWKSGNGTM-UHFFFAOYSA-N 266.349 0.609 0 40 CCAB COc1cc(C(C)=O)ccc1OCc1nc(N)nc(N)n1 15552510 SUESHYXJHKZUKB-UHFFFAOYSA-N 289.295 0.826 0 40 CCAB CC(C)c1ncc2c(n1)CN(c1ccc3nnnn3n1)CC2 71880184 OACGGNXVWIMVAK-UHFFFAOYSA-N 296.338 0.995 0 40 CCAB COCCNC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 84169996 YYLLQZCIRWWXBH-VIFPVBQESA-N 257.334 0.331 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)C(=O)Nc1cc(C)on1 97001132 XBVSQMMQZOMTSR-MRVPVSSYSA-N 281.268 0.086 0 40 CCAB O=C(CN1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1)NCC1CC1 75145912 ZNYVFGSXNQNIIN-ILXRZTDVSA-N 277.412 0.929 0 40 CCAB CCCc1n[nH]c([C@@H]2CN(CCn3cncn3)CCO2)n1 76049603 ZJCHVEKOCHCVFT-NSHDSACASA-N 291.359 0.422 0 40 CCAB Cc1ccc(NC(=O)CCC(=O)N2CCOCC2)nc1 23080179 BXKIXRABIRDDFW-UHFFFAOYSA-N 277.324 0.968 0 40 CCAB NC[C@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218000028 AHZUOEZKXVJPIY-GXSJLCMTSA-N 289.740 0.916 0 40 CCAB COCCNC(=O)[C@H]1CCC(=O)N1Cc1ccco1 72239606 GCDYEBIPYLMUGN-LLVKDONJSA-N 266.297 0.533 0 40 CCAB COCCCn1cc(C(=O)NC2CC2)c2n[nH]c(=O)c-2c1 42380768 JPHNASBEAHATHE-UHFFFAOYSA-N 290.323 0.605 0 40 CCAB Nc1ncc2c(n1)CN(C1CCSCC1)C2=O 46088056 NVJFLJKDEXWGAO-UHFFFAOYSA-N 250.327 0.910 0 40 CCAB NNc1ncnc2c1cnn2-c1ccc2c(c1)OCO2 85398057 JIABDJZRXWJYFM-UHFFFAOYSA-N 270.252 0.830 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)N3CCCC3)C[C@H]21 96054292 WXQBIMAYKNZUPX-OLZOCXBDSA-N 267.373 0.996 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@@]2(CCCN(c3ncccn3)C2)CO1 96224834 GDSCWOCXRYVQCD-SWLSCSKDSA-N 290.367 0.940 0 40 CCAB CN(C)c1nccc(N2CCC[C@@]3(CNCCO3)C2)n1 96226453 PXNGNVSMRZFZJX-CQSZACIVSA-N 277.372 0.501 0 40 CCAB COCCN1C[C@H]2[C@@H](C1)N(c1ncccn1)CC[C@H]2OC 96209310 SIXLMHQFHAEVIZ-BFHYXJOUSA-N 292.383 0.649 0 40 CCAB CC(C)c1nc(NCc2cnn(C)c2N)nc(N(C)C)n1 91623348 QDTVTXBUIRKORZ-UHFFFAOYSA-N 290.375 0.989 0 40 CCAB CS(=O)(=O)NCC[C@@H]1CN(C2CCC2)Cc2ccnn21 247521133 LOGNSBWAHBSNIN-CYBMUJFWSA-N 298.412 0.732 0 40 CCAB NC(=O)[C@@H]1CCCCN1C(=O)c1ccnc(-n2cccn2)c1 265794369 MJOFUZNBCATQSK-LBPRGKRZSA-N 299.334 0.747 0 40 CCAB O=C(c1ncccn1)N1CC[C@H](Oc2ncc(F)cn2)C1 390827733 JOJLRDZXTXOVGN-JTQLQIEISA-N 289.270 0.699 0 40 CCAB Cc1noc(C)c1CN1C[C@@]2(COCCN(C)C2)CC1=O 585104826 USOFTPRRHMBTIN-OAHLLOKOSA-N 293.367 0.972 0 40 CCAB O=C1C[C@@H](NS(=O)(=O)c2cccc(F)c2)CN1C1CC1 75161550 DUQHJBBGBOKLAB-SNVBAGLBSA-N 298.339 0.867 0 40 CCAB O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)NC1CCCC1 85436830 AVWPCTIRHIEFGF-OAHLLOKOSA-N 295.427 0.434 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(CCNC2)[C@@H](O)C1 96957357 VHBCBFLNDUZDBN-GXFFZTMASA-N 256.346 0.968 0 40 CCAB Cc1cccc(N2CCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 13814468 ANUZENAHYIVDEI-UHFFFAOYSA-N 297.318 0.883 0 40 CCAB C[C@@H](C(N)=O)n1nc(-c2cccs2)cc(N)c1=O 19077501 LJKRVEGANCVWIR-LURJTMIESA-N 264.310 0.600 0 40 CCAB C[C@]1(CO)C[C@@H]2[C@H](O)C(=O)[C@]3(CO)C[C@]3(C)[C@H]2C1 253388232 CUAPOUHDJKWLOB-ZPXLEULPSA-N 254.326 0.344 0 40 CCAB biogenic,in-vitro CC(C)NC(=O)NC1CCN(S(C)(=O)=O)CC1 29318322 KQSWMCAVRBDAHZ-UHFFFAOYSA-N 263.363 0.118 0 40 CCAB CN1CCCC[C@@]2(CN(C(=O)c3cocn3)CCO2)C1=O 2037984373 YRVDQYMSPGGBBF-CQSZACIVSA-N 293.323 0.528 0 40 CCAB CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C 79564 WFYFUWNCPABUGS-UHFFFAOYSA-N 293.371 0.912 0 40 CCAB biogenic CC(=O)c1csc(NC(=O)C2=NN(C)C(=O)CC2)n1 40474106 DZKSFIYZWPRDBG-UHFFFAOYSA-N 280.309 0.892 0 40 CCAB CCN(Cc1ccccc1)C(=O)CN(C)CC(N)=O 51826799 TWASCLODKKNJQR-UHFFFAOYSA-N 263.341 0.452 0 40 CCAB Cc1cc(C(=O)NCCCCN2CCN(C)CC2)on1 41361808 FZZYTIRPARFREB-UHFFFAOYSA-N 280.372 0.740 0 40 CCAB CCOC(=O)N1CCC(NC(=O)CCCC(=O)O)CC1 157876 HYGWEPMHOBASCW-UHFFFAOYSA-N 286.328 0.978 0 40 CCAB COc1ccc(-c2noc(C(=O)NCCO)n2)cc1OC 12322712 WJMWQQSCUYABRF-UHFFFAOYSA-N 293.279 0.476 0 40 CCAB COC(=O)c1cc(C)c(C)c2c1NC(=O)CNC2=O 1616590 JEVLPIHAPDZCGT-UHFFFAOYSA-N 262.265 0.772 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1ccco1 24690260 OMCYCTCVWFJHCI-JTQLQIEISA-N 286.353 0.824 0 40 CCAB CNC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 58196668 RWRFAOLXPBTXGQ-GHMZBOCLSA-N 297.399 0.522 0 40 CCAB Cc1noc(CCNC(=O)[C@@H]2CC(=O)N(CC(C)C)C2)n1 58171805 JYYVZBSMYKGUJP-LLVKDONJSA-N 294.355 0.541 0 40 CCAB O=C(NCCC(=O)N1CCOCC1)C1CCCC1 45066730 VYRYUHWAFALCLK-UHFFFAOYSA-N 254.330 0.542 0 40 CCAB CN(C)C(=O)CCNC(=O)c1ccc(-n2cncn2)cc1 36392660 OXXFMYILGUQUQB-UHFFFAOYSA-N 287.323 0.475 0 40 CCAB Cn1nc(C(=O)N2CCCC2)cc1C(=O)N1CCCC1 36617944 MHESVXCPMQGBPL-UHFFFAOYSA-N 276.340 0.892 0 40 CCAB NC(=O)c1cccc(NC(=O)CN2CCSC2=O)c1 12886077 RLMBQYRRHFSHDY-UHFFFAOYSA-N 279.321 0.893 0 40 CCAB Cc1ccc(C)c(-n2nnnc2SCCNCCO)c1 2639083 YDZSXKXHXMMNDG-UHFFFAOYSA-N 293.396 0.953 0 40 CCAB C[C@@H]1CN(CN2C(=O)N[C@@](C)(C3CC3)C2=O)CCO1 12941621 FJEGUOUXGRWAEI-RNCFNFMXSA-N 267.329 0.385 0 40 CCAB CC(=O)Nc1ccc(NC(=O)Cn2cnnn2)cc1 12996475 DZINZRUUZGCKGZ-UHFFFAOYSA-N 260.257 0.270 0 40 CCAB Cn1c(COc2ccccc2F)cc(=O)n(C)c1=O 12973123 VEDCMNNEHPUCJC-UHFFFAOYSA-N 264.256 0.802 0 40 CCAB CC1CCN([C@@H](C)CNC(=O)c2nccnc2N)CC1 49401206 CZKNRHWZPHOWNJ-NSHDSACASA-N 277.372 0.909 0 40 CCAB CC(=O)N1[C@H](NCC(N)=O)C[C@H](C)N1c1ccccc1 13847938 XIKFHJBQBYLPKB-HZMBPMFUSA-N 276.340 0.450 0 40 CCAB C[C@H]1CN(CC(=O)Nc2ccncc2)CCN1C[C@@H](C)O 71864618 HVHRISYUIODRGS-QWHCGFSZSA-N 292.383 0.407 0 40 CCAB Cc1nc(COC(=O)C2CCN(C(=O)N(C)C)CC2)no1 71890074 LUJPENWYLFWZNB-UHFFFAOYSA-N 296.327 0.815 0 40 CCAB O=C(O)C[C@H](NCCO)C(=O)Nc1ccc(Cl)cc1 72334048 SWBNMONTWMPKHA-JTQLQIEISA-N 286.715 0.704 0 40 CCAB COc1ccnc(NC(=O)[C@@H]2CN(C)CCO2)c1 89984253 YWGASLVVTMPIQP-JTQLQIEISA-N 251.286 0.359 0 40 CCAB CN1CCC(NC(=O)c2ccc(Cl)nn2)CC1 37651964 DPWGQRVJZLPEOD-UHFFFAOYSA-N 254.721 0.954 0 40 CCAB COc1cc(O)ccc1[C@H]1NC(=N)NC(=S)N1 34926988 XEAZHZPKKJDTDU-QMMMGPOBSA-N 252.299 0.401 0 40 CCAB Cc1nnn(NS(=O)(=O)c2ccccc2)c1C 32224432 IBHAVMSEVLCQIM-UHFFFAOYSA-N 252.299 0.827 0 40 CCAB CCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](N)[C@H]1NC(C)=O 36451498 HQFJHRGEFIDLDI-BFHYXJOUSA-N 298.383 0.895 0 40 CCAB in-man CCOC(=O)[C@H](CN)C1(N2CCOCC2)CCCC1 72210403 UTAFFZHWTSFPAW-LBPRGKRZSA-N 270.373 0.769 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(CO)C(=O)O)cc1 217991103 JDOUTEHEWRKYAO-JQWIXIFHSA-N 270.306 0.604 0 40 CCAB O=C(Cc1ccccc1F)N[C@H]1CCCNC1=O 49498814 LPAJJHZFEQIPHD-NSHDSACASA-N 250.273 0.763 0 40 CCAB c1cncc(CN2CCN(c3ccc4nncn4n3)CC2)c1 69894061 ITWBDQICFBAPQC-UHFFFAOYSA-N 295.350 0.842 0 40 CCAB CN(C)CCNC(=O)Cn1cnc(Cl)c1Cl 40162842 IVOZLPUDXNIVLT-UHFFFAOYSA-N 265.144 0.868 0 40 CCAB CCCN1Cc2nc(N3CCOCC3)ncc2C1=O 46087985 CIYRNYQAZJYRHY-UHFFFAOYSA-N 262.313 0.679 0 40 CCAB COCCc1nsc(N2CCN(C(=O)C3CC3)CC2)n1 531168171 DADVGSBRFBHLLU-UHFFFAOYSA-N 296.396 0.786 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccccc1C 96522012 DZTVACCYARMRTN-NEPJUHHUSA-N 258.339 0.824 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)C3CCSCC3)CC[C@@H]12 96107075 HRQPZLUUPNJHPW-NEPJUHHUSA-N 298.408 0.493 0 40 CCAB CCNC(=O)[C@@H](C)NC1CCN(C(=O)OCC)CC1 95620304 JWEBFDQDSDTTMY-SNVBAGLBSA-N 271.361 0.722 0 40 CCAB COc1ccccc1CCNC(=O)NCc1nncn1C 26397331 XMWXCRYUANHYES-UHFFFAOYSA-N 289.339 0.866 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2cc(C(C)C)no2)CCO1 257301338 RYAIAJXYUYGIPJ-CQSZACIVSA-N 295.339 0.775 0 40 CCAB O=S1(=O)CC[C@H](N(Cc2ccccc2)C[C@H](O)CO)C1 575420168 GPRXXTHRNDEIDZ-KBPBESRZSA-N 299.392 0.029 0 40 CCAB Cn1cncc1-c1cncc(C[C@@H]2CCN(CCO)C2)n1 585261133 ITJIHSIPCBHYCU-LBPRGKRZSA-N 287.367 0.734 0 40 CCAB Cc1csc(CNC(=O)[C@H](C)n2cncn2)n1 29780037 DYLQTMWDTGRCOJ-QMMMGPOBSA-N 251.315 0.920 0 40 CCAB CCn1c(=O)c2c(nc(N3CCCC3)n2C)n(C)c1=O 36693337 FNHDTCASNVGXTK-UHFFFAOYSA-N 277.328 0.054 0 40 CCAB CN1CCC(NCc2noc([C@@H]3CCC(=O)N3C)n2)CC1 1775964092 RHUBFARJZISYTM-NSHDSACASA-N 293.371 0.547 0 40 CCAB biogenic,in-vitro CC(C)(C)OC(=O)N1CC(=O)N[C@@H]2CNCC[C@@H]21 57219251 SHYRWTGDWRQYRC-BDAKNGLRSA-N 255.318 0.084 0 40 CCAB Cc1cnn([C@@H](C)[C@@H](C)NCCCS(N)(=O)=O)c1 75606746 YSUBFGGPEQDJOE-MNOVXSKESA-N 274.390 0.409 0 40 CCAB CN(CCO)C[C@H]1COCCN1C(=O)Cc1ccccc1 85469998 RNTKWJDCDBAHQW-HNNXBMFYSA-N 292.379 0.381 0 40 CCAB COc1ccc(Cl)cc1C(=O)N[C@@H]1CCC(=O)NC1=O 89753970 ILWZBGMCOZXDPB-SECBINFHSA-N 296.710 0.884 0 40 CCAB CCn1nccc1[C@H]1C(C(=O)OC)=C(C)Nc2ncnn21 17022088 HVAIRCGIGOULKW-NSHDSACASA-N 288.311 0.956 0 40 CCAB Cc1cccc(OC[C@H](O)CN2CCNCC2)c1 19229509 BVNOFCQWFWCWSL-CYBMUJFWSA-N 250.342 0.640 0 40 CCAB Cc1nnc2ccc(N3CC[C@@H](N4CCOC4=O)C3)nn12 853806501 IIZFKOYHRRFREM-SNVBAGLBSA-N 288.311 0.464 0 40 CCAB O=C([C@H]1CN(c2nncs2)CCO1)N1CCCCC1 1888897807 YEQFUFNFEWTONM-SNVBAGLBSA-N 282.369 0.756 0 40 CCAB CS[C@H](CO)[C@@H](C)NC(=O)[C@H]1CCCN(C)C1 252486561 LLLCCAMDOWWHLW-OUAUKWLOSA-N 260.403 0.557 0 40 CCAB C[C@H](NC[C@H](O)CO)c1ccc(-n2ccnc2)cc1 3422573 IHVXEPXXCRHSJX-FZMZJTMJSA-N 261.325 0.876 0 40 CCAB CCN(CC)C[C@@H](O)Cn1cnc2c(N)ncnc21 5840015 JDJNGJIBMIIURG-SECBINFHSA-N 264.333 0.111 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21 2037981014 QOONYWDGFSRLFA-STQMWFEESA-N 278.356 0.099 0 40 CCAB CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)CC2CC2)C1 2055771653 PEHXGYOUROVAEI-OAHLLOKOSA-N 290.367 0.747 0 40 CCAB O=S(=O)(C1CC1)N1CC[C@H](O)[C@@H]1Cc1ccncc1 503870406 ISQWFQHYCIFPIG-STQMWFEESA-N 282.365 0.552 0 40 CCAB O=C(NCc1cccnc1-n1cncn1)[C@H]1CCCO1 40535663 PYBVLOAPBMDZHN-LLVKDONJSA-N 273.296 0.458 0 40 CCAB CCC[C@@H](C)N(C)C(=O)Cn1ccc(=O)[nH]c1=O 40519928 UNSNDFZYELCWDU-SECBINFHSA-N 253.302 0.184 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1 20943693 KKISSOZYFAZFHS-GFCCVEGCSA-N 280.299 0.689 0 40 CCAB CCNC(=O)C(=O)NCC(=O)Nc1cccc(C)c1C 32778528 QPPJXNIIJLHJDG-UHFFFAOYSA-N 277.324 0.494 0 40 CCAB CNS(=O)(=O)Cc1ccc(CNC(=O)NC2CC2)cc1 32843659 KWZVXKDIRHGVRJ-UHFFFAOYSA-N 297.380 0.697 0 40 CCAB C[C@H]1CN([C@@H](C)CNC(=O)c2ccc[nH]c2=O)C[C@@H](C)O1 32828523 JNKZHCZZKGRSQH-SDDRHHMPSA-N 293.367 0.602 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1ccc2c(c1)OCO2 42204481 YFCAKHBYSHGDCD-ZETCQYMHSA-N 251.238 0.707 0 40 CCAB Cc1cc(C)n(CC(=O)NC[C@@H]2CCS(=O)(=O)C2)n1 42383878 GOYPTYHMOAPQRU-NSHDSACASA-N 285.369 0.051 0 40 CCAB COC(=O)C1=CC(c2ccccc2)=NS(=O)(=O)N1 12357479 WNSATDQQQGMKHV-UHFFFAOYSA-N 266.278 0.381 0 40 CCAB CCCn1nc(C(=O)N2C[C@H](C)[C@@H](N(C)C)C2)ccc1=O 78895563 YMOUOLAQYZTLKQ-AAEUAGOBSA-N 292.383 0.675 0 40 CCAB Cc1cc(CN(CCO)Cc2cc(C)n(C)n2)nn1C 3852206 OMKSTRPFHOHDTN-UHFFFAOYSA-N 277.372 0.765 0 40 CCAB C[C@H]1CN(CCNC(=O)CCc2cnn(C)c2)C[C@H](C)O1 54842305 MOZMDPMWAACBGJ-STQMWFEESA-N 294.399 0.578 0 40 CCAB CCONC(=O)c1cnn(-c2ccc(OC)nn2)c1CC 24663803 FUAMKPPIYMIMIZ-UHFFFAOYSA-N 291.311 0.915 0 40 CCAB Nc1cccc2c1CN([C@@H](CCC(=O)O)C(=O)O)C2=O 34580856 DVFZIZCDDQITQV-JTQLQIEISA-N 278.264 0.543 0 40 CCAB in-vitro CC(C)NC(=O)Cn1c(S(C)(=O)=O)nc2ccccc21 24953384 VQSVBVJFQGKIGA-UHFFFAOYSA-N 295.364 0.964 0 40 CCAB Cc1ccccc1NC(=O)CS(=O)(=O)CC(=O)O 1396987 SWTNKZNQDSBKEL-UHFFFAOYSA-N 271.294 0.433 0 40 CCAB CCO[C@@H]1C[C@@H](N(C)C(=O)Cn2cnnn2)C12CCCC2 72293451 JOCQTFIQLPYGGU-VXGBXAGGSA-N 293.371 0.869 0 40 CCAB CC[C@@H]1CN(Cn2nnn(-c3cccs3)c2=O)CCO1 27537729 JHQOMTSRXGFOBK-SNVBAGLBSA-N 295.368 0.559 0 40 CCAB O=S(=O)(NCC[C@@H]1CCNC1)c1ccccc1 110797122 OWRVQWDPQXNKBD-NSHDSACASA-N 254.355 0.965 0 40 CCAB O=C(c1cccnc1)N1CCN(C(=O)C2CC2)CC1 12856784 KWXDGEGBVKQASE-UHFFFAOYSA-N 259.309 0.776 0 40 CCAB OC[C@H](NCCN1CCOCC1)c1ccccc1 63003010 ATAMMXRNZWWDLL-AWEZNQCLSA-N 250.342 0.642 0 40 CCAB Cc1cc(N[C@H]2CCCN(S(C)(=O)=O)C2)nc(C)n1 49321935 VVAAGHDCYSQZGQ-NSHDSACASA-N 284.385 0.929 0 40 CCAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CNC(=O)[C@]31C 4082461 BZBYBQUILRNIHZ-INIZCTEOSA-N 299.330 0.906 0 40 CCAB biogenic C[C@@H]1CN(C(=O)COc2ccc(C(N)=O)cc2)C[C@@H](C)O1 6290431 BYOBHYXQFCPYIV-GHMZBOCLSA-N 292.335 0.800 0 40 CCAB O=C(Cn1cc(C(=O)O)ccc1=O)Nc1nccs1 72343346 CZJDUWIDPNBMCZ-UHFFFAOYSA-N 279.277 0.642 0 40 CCAB C[C@H](CN(C)c1ncc(Br)cn1)c1nnn[nH]1 97377605 BVDKPZIFJOIJME-ZCFIWIBFSA-N 298.148 0.992 0 40 CCAB CC(C)NS(=O)(=O)[C@H]1CCN(Cc2cccn2C)C1 91898469 UQUTZJZLBIZJOU-ZDUSSCGKSA-N 285.413 0.927 0 40 CCAB O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccnc1)CCC3 8707067 VFLNXKKRDWPHPT-UHFFFAOYSA-N 282.303 0.790 0 40 CCAB CCc1nnsc1C(=O)N1CCN(C)C[C@@H]1C 89282688 ZZZHOEDEOSZUEY-QMMMGPOBSA-N 254.359 0.877 0 40 CCAB CCCC[C@H](NC(N)=O)C(=O)N1CCN(C)C[C@@H]1C 89950189 BKXQIFXVQUBXDU-QWRGUYRKSA-N 270.377 0.376 0 40 CCAB COCCN1CCc2nc3sc(S)nn3c(=O)c2C1 35606365 HEBBIBALZGXFJU-UHFFFAOYSA-N 298.393 0.444 0 40 CCAB Cc1cc2ncc(CN(C)C)c([C@H]3CNCCO3)n2n1 72354550 HSZHNTMSIGRIEC-GFCCVEGCSA-N 275.356 0.760 0 40 CCAB CNc1ccncc1S(=O)(=O)N1CCN(C(C)C)CC1 71229676 IKSHNBKTXBWPLU-UHFFFAOYSA-N 298.412 0.838 0 40 CCAB O=C(NCCOCCN1C(=O)CCC1=O)C1CCC1 675008164 FODSYROWOQZSAL-UHFFFAOYSA-N 268.313 0.068 0 40 CCAB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1 218357449 UNDICQXCDFAAKR-LOWVWBTDSA-N 284.333 0.569 0 40 CCAB O=S(=O)(c1cncc(Cl)c1O)N1CCOCC1 72210775 XFMPMRSNFLQYPE-UHFFFAOYSA-N 278.717 0.462 0 40 CCAB O=C(Nc1ccon1)c1nc(-c2cnccn2)no1 42381691 DUYJBAXOUHBHKC-UHFFFAOYSA-N 258.197 0.767 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)OCCCCCCO 40167903 GZCILGAHFXUBOU-JTQLQIEISA-N 279.358 0.452 0 40 CCAB CCCCNS(=O)(=O)c1nnc(NC(=O)CC)s1 223272343 INSIRGWHOUXHHF-UHFFFAOYSA-N 292.386 0.965 0 40 CCAB Cn1c(N2CC[C@@H](C(=O)O)C2)nc2c(c1=O)CCCC2 96516838 SQKBOZRGOSNRCF-SECBINFHSA-N 277.324 0.570 0 40 CCAB CS(=O)(=O)c1cc(N2CCC[C@@H](C(=O)O)C2)ncn1 96517227 YLFQMMYFSRUHQK-MRVPVSSYSA-N 285.325 0.181 0 40 CCAB COc1cc(N2CC[C@@H]3OCCN(C)[C@H]3CC2)ncn1 96249240 HEHFRJLUSOEGIG-RYUDHWBXSA-N 278.356 0.785 0 40 CCAB CC(C)(C)N1C[C@@H](N2C(=O)[C@H]3CCCN3C2=O)CC1=O 253420360 OALUWPJHBKTLAW-VHSXEESVSA-N 279.340 0.812 0 40 CCAB Cc1cc([C@@H](O)CCNC(=O)C(=O)NC2CC2)c(C)o1 85561901 JWTKAJAIZJQPOY-LBPRGKRZSA-N 280.324 0.715 0 40 CCAB Cc1cccc(N2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)n1 257252716 JVVZNAIXCPTSAI-ZIAGYGMSSA-N 298.346 0.765 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)CCC(=O)O)[C@H]1O 257305098 SOLAMJOENGHJEK-GIPNMCIBSA-N 273.329 0.628 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H](c2cccc(N(C)C)n2)C1 257261750 LIRBMQIUDAPSIZ-GFCCVEGCSA-N 299.396 0.871 0 40 CCAB Cn1cncc1CN1CCOC[C@@H](Cc2ccncn2)C1 257209897 BSINVCSJMZEHRX-ZDUSSCGKSA-N 287.367 0.901 0 40 CCAB O=C(Cc1ccsc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257293768 QRDCQYKLAROUES-CHWSQXEVSA-N 280.393 0.958 0 40 CCAB CN1CC[C@H](c2ncc(CNC(=O)c3cnco3)[nH]2)C1 257224159 FANPDXQJMLFNKG-VIFPVBQESA-N 275.312 0.747 0 40 CCAB O=C(NCC[C@H](O)c1ccoc1)C(=O)NC[C@@H]1CCCO1 90613278 XSESMMLFFSXBMN-RYUDHWBXSA-N 296.323 0.115 0 40 CCAB CCCn1cc(CN(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cn1 585291197 MZKLYEHPPIYLBB-MCIONIFRSA-N 283.372 0.500 0 40 CCAB CNC(=O)[C@H](NC(=O)c1ccc(C(=O)O)nc1)C(C)C 676441070 URPWTHSJEWDDKA-SNVBAGLBSA-N 279.296 0.280 0 40 CCAB C[C@H](O)CNC(=O)NCc1ccc(N2CCCC2)nc1 44948473 RTYNCOLBLSCOIG-NSHDSACASA-N 278.356 0.862 0 40 CCAB Cn1cc(S(=O)(=O)NCCSC(F)(F)F)cn1 47497500 ZFUVNEBDTHHCPA-UHFFFAOYSA-N 289.304 0.951 0 40 CCAB C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1cn[nH]c1 58406927 BMCZNUPFTCILKG-JTQLQIEISA-N 281.337 0.986 0 40 CCAB CCCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C 13284674 KMPZHSHBHUBOAC-UHFFFAOYSA-N 264.329 0.703 0 40 CCAB C[C@H]1CN(CC(=O)Nc2ccc(C(N)=O)cc2)C[C@@H](C)O1 14170973 QMBXZFBMSISRPE-PHIMTYICSA-N 291.351 0.833 0 40 CCAB COC1=CC=C2Nc3nc(N)[nH]c(=O)c3S[C@@H]2N1 16941269 DIWCYULTZUZEET-VIFPVBQESA-N 265.298 0.171 0 40 CCAB O=C1C[C@@H](C(=O)NCCc2ccccc2)n2ncnc2N1 17009466 YHXJUEFHZVNJBL-NSHDSACASA-N 285.307 0.520 0 40 CCAB COc1cc(/C=c2\sc3n(c2=O)CCN=3)ccc1O 5214050 BBNUSVSLJLUGFJ-XFFZJAGNSA-N 276.317 0.086 0 40 CCAB Cc1ncc(C(=O)N2CCC(C(N)=O)CC2)c(C)n1 19937085 ZFIZAKJSJZXMCE-UHFFFAOYSA-N 262.313 0.431 0 40 CCAB O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCN1CCOCC1 2767630 NYXMSLOCFJQISG-NEPJUHHUSA-N 284.356 0.326 0 40 CCAB CCS(=O)(=O)N1CCC[C@@H](Oc2ncc(F)cn2)C1 575607117 XLAYCYFDXKQBDH-SNVBAGLBSA-N 289.332 0.809 0 40 CCAB CNCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 36379695 GZWYGKAXHXAQJU-UHFFFAOYSA-N 257.334 0.285 0 40 CCAB in-vitro CN1C[C@H](NC(=O)c2c(O)cccc2F)CCC1=O 125640674 VDSZJXVYWXCISI-MRVPVSSYSA-N 266.272 0.882 0 40 CCAB NCC1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 36296740 RASGXVNIMBTKGW-UHFFFAOYSA-N 297.380 0.145 0 40 CCAB CN1C(=O)C2(CCNCC2)C[C@@H]1Cc1cnccn1 2037784281 UIXBRNFELGKKNJ-LBPRGKRZSA-N 260.341 0.620 0 40 CCAB Cc1cccc(N2CCN(C[C@](C)(O)CN)CC2)c1 85303839 QRAMGXIWZAEUNU-OAHLLOKOSA-N 263.385 0.827 0 40 CCAB CN1CC[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]2C1=O 1565546336 ZWKVFNSDPXFLPD-NXEZZACHSA-N 254.305 0.815 0 40 CCAB O=C(NC[C@@]1(OCCO)CCSC1)c1ccoc1 1565520011 YQCZQIDAFQMBKO-LBPRGKRZSA-N 271.338 0.894 0 40 CCAB COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccccc3)C(=O)[C@H]12 4104472 XBVDZRIBCOMIJA-XPTSAGLGSA-N 287.275 0.067 0 40 CCAB CCOC(=O)CCNC(=O)N1C[C@H]2C[C@H]1CS2 575616584 QRJDPQFSTIHPIJ-DTWKUNHWSA-N 258.343 0.839 0 40 CCAB O=C(O)c1cccc(CN2CCS(=O)(=O)CC2)c1 36162367 LOOKADNKGOCWJW-UHFFFAOYSA-N 269.322 0.615 0 40 CCAB in-vitro Cc1cc(CS(=O)(=O)[C@@H](C)C(=O)NC2CC2)on1 40106136 HYBFGXFVTQGCND-QMMMGPOBSA-N 272.326 0.565 0 40 CCAB CCOC(=O)C(=CNc1nc[nH]n1)C(=O)OCC 100937757 WZRNZDLQINWAGJ-UHFFFAOYSA-N 254.246 0.227 0 40 CCAB COC(=O)c1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 262573 XFMKBNCAOLYQKQ-UHFFFAOYSA-N 261.237 0.593 0 40 CCAB COc1ccc(OC)c([C@@H](C)NC(=O)COCC(=O)O)c1 41073039 KGGVDCMZBVRPNL-SECBINFHSA-N 297.307 0.982 0 40 CCAB Cc1cnc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cn1 22741012 BQSMONILIDYYER-LLVKDONJSA-N 269.326 0.092 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)c1ccc(CN)cc1 104136772 OFKKEQXFQFKSRV-GFCCVEGCSA-N 261.325 0.496 0 40 CCAB NC(=O)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1 23046025 YYBHHGPMPWEENE-UHFFFAOYSA-N 276.292 0.565 0 40 CCAB O=C(CN1CC(=O)Oc2ccccc21)Nc1nncs1 61719281 NEAREMVRVHCULX-UHFFFAOYSA-N 290.304 0.902 0 40 CCAB O=C(COc1cccnc1Cl)N1CCNC1=O 78791527 TVSLKVJNOQHPPN-UHFFFAOYSA-N 255.661 0.666 0 40 CCAB COc1ccc(F)cc1C(=O)OCc1nc(N)nc(N)n1 23578724 VFURGIQRNGWKEJ-UHFFFAOYSA-N 293.258 0.541 0 40 CCAB O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 47816279 GCGZLTXVYYUJPL-UHFFFAOYSA-N 275.287 0.906 0 40 CCAB COc1ccc(CCNC(=O)Cn2cncn2)cc1OC 4072848 HIKKQAUIKIWTNH-UHFFFAOYSA-N 290.323 0.654 0 40 CCAB COC[C@H](C(=O)OC)[C@@](O)(c1nccn1C)C(F)(F)F 12520172 DTZGRHKECFYGPL-GMSGAONNSA-N 296.245 0.606 0 40 CCAB CCCc1noc([C@H](C)N2CCN(CCO)CC2)n1 44584006 FYPTXQXSLUXAOB-NSHDSACASA-N 268.361 0.693 0 40 CCAB O[C@@H](CN(C[C@@H]1CCOC1)C1CC1)Cn1cccn1 44975380 XUNKLHDRCDVAOZ-JSGCOSHPSA-N 265.357 0.745 0 40 CCAB COc1c(CN[C@@H](C(=O)N(C)C)C(C)C)c(C)nn1C 58406108 RSOBEFHUJUYHGW-GFCCVEGCSA-N 282.388 0.940 0 40 CCAB CCN(C(=O)Cn1c(-c2ncccn2)noc1=O)C1CC1 58440300 ZTJCKAITXYKPIQ-UHFFFAOYSA-N 289.295 0.304 0 40 CCAB O=C(NCc1ccco1)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100629342 ZUDXEKSVPTUSMF-MMWGEVLESA-N 265.265 0.774 0 40 CCAB Cn1ncc2c(N3CCC(C(=O)O)CC3)ncnc21 11568667 NJYOQDBWSVYKMU-UHFFFAOYSA-N 261.285 0.664 0 40 CCAB CCOC(=O)CN1[C@H]2CC(=O)C[C@H]1CC(C(=O)OCC)C2 100113181 JCXUVTNCQZYKOG-VXGBXAGGSA-N 297.351 0.925 0 40 CCAB Cn1nccc1CN1CCC2(CCC(=O)NC2)CC1 108527981 YLDHCDUCJMVKPG-UHFFFAOYSA-N 262.357 0.912 0 40 CCAB C[C@@H](CO)NC(=O)Nc1nc2ccc(F)cn2n1 97136289 QGRDVRHIHFKQHR-LURJTMIESA-N 253.237 0.371 0 40 CCAB CN1CCO[C@H](C(=O)N2CCOC[C@H]2c2cccn2C)C1 97162821 OIPKCLXNKKYWII-KBPBESRZSA-N 293.367 0.256 0 40 CCAB CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1 48811737 AHZKCSOQQATWGS-UWVGGRQHSA-N 277.324 0.056 0 40 CCAB COC(=O)c1cn(CC(=O)N[C@@H](C)C(C)(C)C)nn1 72310141 GSLQYAQWCMIPEZ-QMMMGPOBSA-N 268.317 0.616 0 40 CCAB Cc1nnc(CN2CCc3ncnc(N(C)C)c3C2)o1 97202295 DQHHKWZSXMGMJA-UHFFFAOYSA-N 274.328 0.792 0 40 CCAB CC(C)n1cnc(S(=O)(=O)N(C)C[C@@H](C)O)c1 96008627 ZSEBZEHEOHSYGX-SECBINFHSA-N 261.347 0.465 0 40 CCAB CC(C)Cc1cc(C(=O)NCCN2CCOCC2)[nH]n1 65423319 FAKHDMJDUNWGCT-UHFFFAOYSA-N 280.372 0.670 0 40 CCAB CCN1CCN(C(=O)c2csc(NC(C)=O)n2)CC1 65452230 TWHAZHPPZDYEPB-UHFFFAOYSA-N 282.369 0.879 0 40 CCAB CNC(=O)Cn1nnc(C(=O)O)c1COc1ccccc1 62316245 CLSLRHOYZUNZRJ-UHFFFAOYSA-N 290.279 0.301 0 40 CCAB COCCNC(=O)NC(=O)CNc1cc(F)cc(F)c1 14077086 AJQSXNQZHVXNEI-UHFFFAOYSA-N 287.266 0.849 0 40 CCAB Cc1ncsc1CN(C)S(=O)(=O)N1CCOCC1 66580228 OFFMVHVGJRDFGW-UHFFFAOYSA-N 291.398 0.460 0 40 CCAB Cc1cccc(S(=O)(=O)N2CCN[C@H](C)C2)c1 84594388 VJHKFFXVDADZCD-LLVKDONJSA-N 254.355 0.977 0 40 CCAB Cn1ccnc1SCC(=O)NC(=O)NCC(F)(F)F 7061365 XXCHKIRZQJZWSF-UHFFFAOYSA-N 296.274 0.900 0 40 CCAB COc1ccccc1C(=O)NC[C@@](C)(O)C(=O)O 90276396 NQDDNVOIEIDUQN-GFCCVEGCSA-N 253.254 0.261 0 40 CCAB NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)c1ccsc1 7546928 AHFLDJQLBRZTHA-JTQLQIEISA-N 296.348 0.771 0 40 CCAB CCc1n[nH]c(S(=O)(=O)C[C@H]2CCCCO2)n1 83817291 YEEHGPGJTDYACJ-MRVPVSSYSA-N 259.331 0.710 0 40 CCAB CC(C)(C)n1nnnc1SCC(=O)NC[C@@H]1CCCO1 8250363 FAWDQPUMOAQPCV-VIFPVBQESA-N 299.400 0.815 0 40 CCAB CNS(=O)(=O)CCCOC(=O)c1ccc(C)c(O)c1 70018612 ZYCNLXCYUVDHFU-UHFFFAOYSA-N 287.337 0.797 0 40 CCAB COc1cc(F)c(S(=O)(=O)NCCC(=O)O)cc1F 96889180 IMRPKJQRWAVVLR-UHFFFAOYSA-N 295.263 0.726 0 40 CCAB Cn1cnc(S(=O)(=O)N2C[C@@H]3CCC[C@H]3C2)c1 98019159 IZKWQBFDBQVAQA-UWVGGRQHSA-N 255.343 0.841 0 40 CCAB CS(=O)(=O)[C@@H]1CCC[C@H](NCCn2ccnc2)C1 94635456 QGCGIEHBAACCMW-NWDGAFQWSA-N 271.386 0.829 0 40 CCAB C[C@H](O)C(=O)N1CCN(c2ncccc2Cl)CC1 97032188 CLUMDRGNHLCMOF-VIFPVBQESA-N 269.732 0.764 0 40 CCAB Cc1cc(OCC(=O)N2C[C@H](C)[C@@H](N(C)C)C2)no1 76050771 HCBDKJZYKCACIV-ONGXEEELSA-N 267.329 0.770 0 40 CCAB COCCn1nc(C(=O)Nc2nccs2)ccc1=O 21870812 RRCOTGUJDBKILR-UHFFFAOYSA-N 280.309 0.599 0 40 CCAB CN(C)C[C@@H]1CCCCN1C(=O)[C@@H]1CCN(C)C(=O)C1 65467072 BLQGMVFOERCOEM-OLZOCXBDSA-N 281.400 0.798 0 40 CCAB CCc1cccc2c(=O)c(C(=O)NCCO)c[nH]c12 35289166 VQRGXUVRLIBSMX-UHFFFAOYSA-N 260.293 0.813 0 40 CCAB CC(=O)N1CCN(c2ncc(C(=O)O)cc2C)CC1 72222684 HTUMBCFBTXVXOR-UHFFFAOYSA-N 263.297 0.757 0 40 CCAB Cc1ccnc(C2CN(C(=O)c3cnccn3)C2)n1 72385261 AFWRHCHXOZJBMZ-UHFFFAOYSA-N 255.281 0.815 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc2c(c1)OCO2 218149835 BWXFFAYEROOJEF-SRVKXCTJSA-N 269.322 0.643 0 40 CCAB CC(=O)NCc1ccc([C@H]2CNC[C@@H]2C(N)=O)cc1 72344091 OLRXRSXSQJSPED-OLZOCXBDSA-N 261.325 0.111 0 40 CCAB CNC(=O)c1cccc([C@H]2CCCN2C(=O)CN)n1 72364465 QPRACHVVVYDFMW-LLVKDONJSA-N 262.313 0.063 0 40 CCAB COc1ccccc1N1CCN(C(=O)[C@@H](C)CN)CC1 44799045 XGWCRPCWMZSCRJ-LBPRGKRZSA-N 277.368 0.939 0 40 CCAB Cc1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1N 217416818 SPERGAAPXBAMAQ-QWRGUYRKSA-N 256.327 0.147 0 40 CCAB COc1ccnc(NC[C@@H]2CN(C3CC3)CCO2)n1 69894318 PXNJYRAAGIGQNP-LLVKDONJSA-N 264.329 0.760 0 40 CCAB CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 47081158 GIQJZCNBOGMBFL-LLVKDONJSA-N 282.365 0.833 0 40 CCAB CCc1cc(N[C@@H]2CCCN(CCO)C2=O)nc(C)n1 133160147 ZHKFFXWEIGREMY-GFCCVEGCSA-N 278.356 0.743 0 40 CCAB CN([C@@H](C(=O)NC1CC1)c1ccccc1)S(C)(=O)=O 224904500 NUGFQXYQZSUBSK-GFCCVEGCSA-N 282.365 0.898 0 40 CCAB CC(=O)N1C[C@@H]2Oc3ncccc3C(=O)N(C)[C@@H]2C1 514288698 ACVUNWDDKQAACO-MNOVXSKESA-N 261.281 0.145 0 40 CCAB biogenic,in-vitro O=C(NCC1CCC1)C1=NO[C@@]2(CCCNC2)C1 96157263 HMKZRYGBZUKKAY-ZDUSSCGKSA-N 251.330 0.801 0 40 CCAB CC(=O)N1CCOC[C@@]2(CN(Cc3ccco3)CCO2)C1 96049898 RLCGHANLUCWPEI-OAHLLOKOSA-N 294.351 0.729 0 40 CCAB COc1ccc([C@@H](N)[C@@H](CO)S(C)(=O)=O)cc1 96525143 BFEDSEZLSQEWQA-GHMZBOCLSA-N 259.327 0.101 0 40 CCAB CCOCC(=O)N1C[C@@H]2C[C@H](Cc3nnc(C)o3)O[C@@H]2C1 96209832 FDHIJNUADNLHAU-QJPTWQEYSA-N 295.339 0.573 0 40 CCAB O=C1C[C@H]2[C@@H](CCN2c2ncccn2)N1c1cncnc1 96081352 OMCRYFMLUFZETO-NEPJUHHUSA-N 282.307 0.651 0 40 CCAB CC[C@@H](CO)N1CCN(CC(=O)N2CCC(C)CC2)CC1 96441650 MXTBUJPENHKZQZ-HNNXBMFYSA-N 297.443 0.633 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)[C@H]1COCCO1)C2 97198628 FCHFDUQKELNNGO-GHMZBOCLSA-N 265.313 0.038 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)c2cnc(C3CC3)nc2)C1 257270927 MWFUIDQPMVTPEB-HNNXBMFYSA-N 290.367 0.493 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)c2ccnc(C)n2)[C@H]1O 257206141 BCAMXATVPSNNOH-IJLUTSLNSA-N 265.313 0.395 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(Cc2c[nH]cn2)C1 257316351 VFENRTOQLIPQNS-VIFPVBQESA-N 295.368 0.526 0 40 CCAB Cc1cnn(C[C@H]2CCCN2C[C@H](O)Cn2cccn2)c1 70040161 CWUCRLACRHTBTM-CABCVRRESA-N 289.383 0.914 0 40 CCAB Cc1ccc([C@@H](C)NC(=O)CCNS(C)(=O)=O)o1 44916139 IEBJFQPITARHJZ-SECBINFHSA-N 274.342 0.705 0 40 CCAB O=C1CN=C(NC(=O)C2=NO[C@@H](c3ccccc3)C2)N1 55316739 FOAWQFJPHJGSTI-SNVBAGLBSA-N 272.264 0.106 0 40 CCAB COc1ccccc1S(=O)(=O)N1CC[C@H](C(=O)O)C1 62120001 ZQMUWFLIBDOPGT-VIFPVBQESA-N 285.321 0.790 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCCc2ccncc2)N1 75171490 XDFRTUVZBGHGTP-NSHDSACASA-N 279.365 0.362 0 40 CCAB CCn1nccc1/C=C/C(=O)N[C@H](C(N)=O)C(C)(C)C 95435381 VCHCMDNBBOBBJR-NNNHXZLVSA-N 278.356 0.932 0 40 CCAB CCS(=O)(=O)N1CCN(c2cc(N(C)C)cnn2)CC1 96098683 PLSUNFNINBWUBW-UHFFFAOYSA-N 299.400 0.014 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)c2ccccn2)C1 42772938 YBQBDUOXXWEIIE-JTQLQIEISA-N 283.353 0.235 0 40 CCAB CC[C@@H]1CN(CCCS(C)(=O)=O)CCN1CCOC 70011569 ZTBMEVKRBNRUKN-CYBMUJFWSA-N 292.445 0.464 0 40 CCAB CC(C)(C)c1nnc(NCCNS(C)(=O)=O)s1 95428416 VGJBKRCCFPVHMC-UHFFFAOYSA-N 278.403 0.797 0 40 CCAB Cn1cc(N2CCN(Cc3cscn3)CC2=O)cn1 98018845 ANIHDUJEWWCJGG-UHFFFAOYSA-N 277.353 0.725 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)COc1cc(C)ccc1F 1548448173 RPHSSGUDBMJMQG-DGCLKSJQSA-N 282.315 0.616 0 40 CCAB Cc1cn([C@H]2CN(C3CCCC3)C[C@@H]2O)c(=O)nc1O 1615190259 FBLLADRPWQOGCA-RYUDHWBXSA-N 279.340 0.418 0 40 CCAB COc1ccc(NC(=O)[C@H]2CC(=O)n3ncnc3N2)cc1 13121932 JHKJENRGZZOAMZ-SNVBAGLBSA-N 287.279 0.750 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2cccc3cccnc23)CCO1 607854105 UKSCJTZNRRQZFF-MRXNPFEDSA-N 299.330 0.951 0 40 CCAB O=C(NC[C@H]1Cc2ccccc2CO1)c1ccc(=O)[nH]n1 225784417 OZNPYLLHZHBDHE-GFCCVEGCSA-N 285.303 0.641 0 40 CCAB O=C(NCc1ccnc(N2CCCC2=O)c1)[C@@H]1CCOC1 575606853 GDGDZNKNFXYENP-GFCCVEGCSA-N 289.335 0.861 0 40 CCAB O=C(NC(=S)NCCCN1CCOCC1)c1ccco1 25140095 NDRGYODUEHYRME-UHFFFAOYSA-N 297.380 0.606 0 40 CCAB Cc1oc2nc[nH]c(=O)c2c1C(=O)NC[C@H]1CCCO1 27397837 RSWHGVLMUDECTP-MRVPVSSYSA-N 277.280 0.733 0 40 CCAB CNC(=O)[C@@H]1C[C@]2(CO1)CN(Cc1ccncc1)CCO2 2056226172 MFKYLRKGNFFYPJ-DZGCQCFKSA-N 291.351 0.188 0 40 CCAB C[C@H]1N(C)C(=O)COC12CCN(C(=O)C1(F)CC1)CC2 1614935776 VJRJHXJMTDRLOA-SNVBAGLBSA-N 284.331 0.727 0 40 CCAB COCC[C@H]1CO[C@@]2(CCN(C(=O)C3CC(O)C3)C2)C1 1565553960 IBGFMJNCGYAPPR-LPXQKFACSA-N 283.368 0.801 0 40 CCAB O=C(CN1C(=O)COc2ccccc21)N1CCOCC1 219700 HYCBJBXRHTUZJS-UHFFFAOYSA-N 276.292 0.271 0 40 CCAB CN(C(=O)c1cccn(C)c1=O)[C@@H]1COC[C@@H]1F 585297557 GOXCCKKIJNXSSV-VHSXEESVSA-N 254.261 0.194 0 40 CCAB CCOC(=O)CCNC(=O)c1cc2c(=O)[nH]c(C)cn2n1 206646636 BDMYTLRUTUTIFV-UHFFFAOYSA-N 292.295 0.014 0 40 CCAB CCOC(=O)[C@H]1SC(=S)N(n2cnnc2)C1=N 4791707 VKIQXSNSYPOMDX-YFKPBYRVSA-N 271.327 0.157 0 40 CCAB COCC(=O)N1CCN(Cc2nc(C(C)(C)C)no2)CC1 40540686 RPJZLBTUVJAPKU-UHFFFAOYSA-N 296.371 0.658 0 40 CCAB COCc1cccc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)c1 40108436 LGGJMQQECZSVEZ-CYBMUJFWSA-N 297.376 0.884 0 40 CCAB Cc1ccc(-c2noc(CNS(=O)(=O)N(C)C)n2)cc1 41152992 DGCSKXQRUVVOOQ-UHFFFAOYSA-N 296.352 0.941 0 40 CCAB CCOC(=O)[C@H]1CCCN(c2ccc3nnnn3n2)C1 32871758 DSHMBDMXWKMNOT-VIFPVBQESA-N 276.300 0.299 0 40 CCAB O=C1NC(=O)[C@@H](CCC(=O)N2CCCCCCC2)N1 32843864 BJHXHCRFKVQHDP-SNVBAGLBSA-N 267.329 0.767 0 40 CCAB C[n+]1ccccc1C[C@H]1[C@@H]([N+](=O)[O-])C=Nc2ncnn21 102813823 QSLYTEFJMOEKMB-QWRGUYRKSA-N 273.276 0.248 0 40 CCAB CC(C)CO[C@H](C)C(=O)NCCNC(=O)C(C)C 42464025 JBYJNYXTJJGMIO-LLVKDONJSA-N 258.362 0.936 0 40 CCAB Cc1ccc(S(=O)(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 138817 BEFCNDYLDGZAIR-UHFFFAOYSA-N 281.293 0.172 0 40 CCAB CCNC(=O)NC(=O)CNc1cc(C(N)=O)cc(F)c1C 71185690 BYENVPRRXDSTQF-UHFFFAOYSA-N 296.302 0.491 0 40 CCAB CC(=O)NCCNC(=O)N[C@H]1CCOc2ccccc21 47799325 XBFGKXWXVMTVCB-LBPRGKRZSA-N 277.324 0.946 0 40 CCAB O=C1COc2ccc(NC(=O)c3cc[n+]([O-])cc3)cc2N1 23342352 WWPPTJXEJBSASX-UHFFFAOYSA-N 285.259 0.903 0 40 CCAB CCCS(=O)(=O)N1CCN([C@@H](C)COC)CC1 78049067 QDPTWOUGWQMWFR-NSHDSACASA-N 264.391 0.379 0 40 CCAB NC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1 1667468 GDFGMTTYFWXAGL-UHFFFAOYSA-N 292.320 0.564 0 40 CCAB O=C1C[C@H]2C(=O)C[C@@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 4872056 FYBYTIAYCLNTRP-NUZBWSBOSA-N 283.283 0.970 0 40 CCAB Cc1nc([C@H]2CCCN2C[C@@H](O)Cn2cccn2)no1 107047109 BYQWERLXCIHIIJ-VXGBXAGGSA-N 277.328 0.773 0 40 CCAB CCN1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1 27270651 ZPAHDTLTBCTMCR-JTQLQIEISA-N 279.392 0.218 0 40 CCAB CCOc1ccc(C(=O)N[C@@H](C)CN2CCOCC2)cn1 45060084 WAUOGYYUXKBVIC-LBPRGKRZSA-N 293.367 0.931 0 40 CCAB CCc1cc(C(=O)N[C@@H]2CCN(C(C)C)C2=O)[nH]n1 114696791 ZHLYEJOXJZICAH-SNVBAGLBSA-N 264.329 0.711 0 40 CCAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccnc1 3352962 UDNFTNFJAOKHQD-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB Cn1c(=O)n2n(c1=O)C1[C@H]3[C@@H]4C2[C@@H]2C4C3(c3ccccc3)[C@H]12 104284622 JHJJFIMWKFHTAP-NEHIZANJSA-N 293.326 0.518 0 40 CCAB CCOC(=O)/C(C(=S)NC)=C(\N)N1CCCC1 104313085 UGSHKGAQXWRNRE-CMDGGOBGSA-N 257.359 0.362 0 40 CCAB COc1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2)cc1F 37032618 QQKKFUSTCATNRR-PTOFAABTSA-N 282.315 0.734 0 40 CCAB O=C(O)COc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 2788645 ZXOHIHGUNPSEOF-MWLCHTKSSA-N 283.305 0.938 0 40 CCAB Cc1cccc(C(=O)N[C@H](C)CN2CCOCC2)n1 46889809 RWBHZDJCZZCFTN-GFCCVEGCSA-N 263.341 0.841 0 40 CCAB COC[C@@H](C)N(C)Cc1cc(=O)n2nc(C)sc2n1 48578130 IRDIONZHIWCABC-MRVPVSSYSA-N 282.369 0.926 0 40 CCAB CCn1cnnc1CNC(=O)c1c(C)nn(C)c1Cl 47020558 XSYAUTJHXQKPIZ-UHFFFAOYSA-N 282.735 0.923 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CC[C@](C)(C(=O)O)C1 62913876 AXMQJQLXRXVEAM-AWEZNQCLSA-N 279.340 0.903 0 40 CCAB NC(=O)Cn1cc(C(=O)C(=O)N2CCCC2)c2ccccc21 408570385 LHPVFENUCKAUIE-UHFFFAOYSA-N 299.330 0.932 0 40 CCAB COc1ccccc1OC[C@@H](O)CN1CCNCC1 19668720 HVPPJURUTODQOY-LBPRGKRZSA-N 266.341 0.340 0 40 CCAB in-vitro Nc1ncncc1C(=O)OCc1noc(C2CC2)n1 97377754 HHXSARWJCUFZPU-UHFFFAOYSA-N 261.241 0.676 0 40 CCAB O=C(N1CCC[C@H](O)C1)C1(O)Cc2ccccc2C1 72885020 ILDYTOPTOAGKDG-ZDUSSCGKSA-N 261.321 0.500 0 40 CCAB O=C(O)c1csc(CNC(=O)[C@H]2CCCO2)n1 90932507 LVOVACMIYMYRCV-SSDOTTSWSA-N 256.283 0.637 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)COCc2ccccc2)C1 71805672 IHYXLMFGFCYCGF-CYBMUJFWSA-N 276.336 0.927 0 40 CCAB O=c1onc(-c2ncccn2)n1Cc1noc(C2CC2)n1 69483970 JIOKKXABCNOEPP-UHFFFAOYSA-N 286.251 0.602 0 40 CCAB COC(=O)CN(C(=O)Cc1ccn[nH]1)C1CCCC1 95417460 YOBZGNDKULHTKE-UHFFFAOYSA-N 265.313 0.896 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(C(=O)Cn2cccn2)CC1 69950759 XSQYLVPVZKBJAC-CYBMUJFWSA-N 294.399 0.434 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)Cc1ccccc1 70830145 COOFNHVDXJIXKD-UHFFFAOYSA-N 270.354 0.536 0 40 CCAB CCC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)NC 72268864 VKOGSILDSSDYEH-RYUDHWBXSA-N 267.373 0.598 0 40 CCAB Cc1cc(C(=O)NC(C)C)n2ncc(C(N)=O)c2n1 95953117 PTGPHRRIKWUORK-UHFFFAOYSA-N 261.285 0.275 0 40 CCAB C[C@H](NS(=O)(=O)c1ccc(C=O)cc1)C(=O)O 72206379 GWSWSTBXIYEVFU-ZETCQYMHSA-N 257.267 0.251 0 40 CCAB COC(=O)CN1CCO[C@@H](COc2ccccc2OC)C1 217490550 URJUACRLYMSTOY-GFCCVEGCSA-N 295.335 0.948 0 40 CCAB COC[C@]1(CN)C[C@@H]1S(=O)(=O)c1ccccc1 217978394 NWFHAWKLBKPZNX-NWDGAFQWSA-N 255.339 0.824 0 40 CCAB C[C@H](Oc1cccnc1)C(=O)NCC1=CCNCC1 186285108 SZENYNMNQXJKGJ-NSHDSACASA-N 261.325 0.885 0 40 CCAB O=C1N[C@H](C(F)(F)F)CC[C@H]1C(=O)N1CCCO1 186349615 HPNBNJQVNRZCFX-RQJHMYQMSA-N 266.219 0.607 0 40 CCAB CCN1CCN(C(=O)c2cc(C)nc(N(C)C)n2)CC1 72241193 FMCPRKQRCIIVHC-UHFFFAOYSA-N 277.372 0.629 0 40 CCAB COc1ccc(S(=O)(=O)N(C)C)cc1C(N)=S 218302158 DEVDZHFFIBDURD-UHFFFAOYSA-N 274.367 0.580 0 40 CCAB COCCN1CCC2(CCN(C(=O)COC)CC2)C1=O 96046803 VIXOOODIOUOLPE-UHFFFAOYSA-N 284.356 0.120 0 40 CCAB O=C1[C@@H]2CCNC[C@@H]2OCCN1Cc1ccncc1 96110836 RECRZWNVWGKXIM-OLZOCXBDSA-N 261.325 0.419 0 40 CCAB c1ncn(Cc2cn3c(n2)CN([C@H]2CCOC2)CC3)n1 96197387 FGJXEZSJARRUEZ-LBPRGKRZSA-N 274.328 0.127 0 40 CCAB Cc1cc(C)c(C(=O)N2C[C@@H](CO)OC[C@H]2C)[nH]1 96486947 YUTSHXPHXNXWHG-MNOVXSKESA-N 252.314 0.853 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(Cc2ccccn2)C1 257235883 GZYUKGUMLOQUGI-LBPRGKRZSA-N 262.357 0.191 0 40 CCAB O=C(O)CCC(=O)N1CCCC[C@H]2CNCC[C@H]21 257254325 KCPDNGFMQDDBFL-WDEREUQCSA-N 254.330 0.842 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cc1 257207295 BHDCXLHUAVOJEB-MGPQQGTHSA-N 299.392 0.938 0 40 CCAB CCn1nncc1CN1C(=O)N[C@H](CC(C)C)C1=O 567363256 UWKQPVYNRAXWHM-SNVBAGLBSA-N 265.317 0.765 0 40 CCAB CNC(=O)C[C@H]1CN(C(=O)C2(F)CCC2)Cc2ccnn21 585095170 HQJPIXZLBREZLM-NSHDSACASA-N 294.330 0.795 0 40 CCAB Cn1cnc2c1C[C@H](CO)N(C(=O)c1ccoc1)C2 585094758 LINLMPMRPSXVRW-SNVBAGLBSA-N 261.281 0.573 0 40 CCAB CCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1 44450159 ZNTJSZSVMWKVKD-UHFFFAOYSA-N 274.308 0.906 0 40 CCAB C[C@H](NC[C@H](O)Cn1cccn1)[C@H](C)n1cccn1 75606690 MGBBMEWKIUOFDB-AVGNSLFASA-N 263.345 0.680 0 40 CCAB COc1cccc(C(=O)N2CCOC[C@H]2C(=O)O)c1 88374078 QGTUYVWNNLXSMO-NSHDSACASA-N 265.265 0.621 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2ccc(F)cc2)C1=O 5006478 HRJJQNWVEWRVIU-UXBLZVDNSA-N 278.239 0.891 0 40 CCAB Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1 5418548 BMZYEQKNCJNHEB-NFFDBFGFSA-N 285.299 0.800 0 40 CCAB COc1cc(=O)n2c(c1C(=O)NC[C@H]1CCCO1)CCC2 244986255 JMXKQOMKCWDMFD-SNVBAGLBSA-N 292.335 0.712 0 40 CCAB CCOCC(=O)N1CC[C@@H](Oc2ncc(F)cn2)C1 390825807 DXZITKLQRHFICP-SNVBAGLBSA-N 269.276 0.632 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ncnc3cnccc23)CCO1 1888860019 PJTKBLLFORHGJX-CYBMUJFWSA-N 299.334 0.509 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCC(C(N)=O)CC1 7448596 DVLCHVKMGLPNAI-AAEUAGOBSA-N 281.400 0.879 0 40 CCAB OCC(CO)(CO)c1ccc(Br)cc1 40443011 PTFBRTJXVDPNFS-UHFFFAOYSA-N 261.115 0.664 0 40 CCAB O=C(c1ccc2[nH]ncc2c1)N1CCN(CCO)CC1 35609665 QHSOKFJHTCOETA-UHFFFAOYSA-N 274.324 0.313 0 40 CCAB Cc1nnc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)o1 54887233 HWKPSUIPTHNMCD-LBPRGKRZSA-N 294.355 0.449 0 40 CCAB CS(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O 13799615 PUJXTSGLODDQJF-UHFFFAOYSA-N 297.336 0.443 0 40 CCAB NC(=O)[C@H]1CN(C(=O)[C@H]2CCCc3ccccc32)CCO1 50850688 MUFVVMRARRJLDH-UONOGXRCSA-N 288.347 0.819 0 40 CCAB NC(=O)C1CCN(C(=O)CSc2ncccn2)CC1 203293 LFDOMOIGNPAWLN-UHFFFAOYSA-N 280.353 0.293 0 40 CCAB CCCn1nc(C(=O)NC2(C(=O)O)CCCC2)ccc1=O 37419654 AYFHEDZTOPOXEL-UHFFFAOYSA-N 293.323 0.781 0 40 CCAB NC(=O)CN(Cc1ccccc1)C(=O)[C@H]1CCCO1 78668834 IOYBSZXORGQMOV-GFCCVEGCSA-N 262.309 0.680 0 40 CCAB COC(=O)[C@H]1CCCCN1C(=O)/C=C/c1cnn(C)c1 42648398 YXGGPKSNWOHIMV-NNNHXZLVSA-N 277.324 0.987 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](S(N)(=O)=O)C1 79112748 AGBDEMSPPIPSGR-ZETCQYMHSA-N 250.320 0.284 0 40 CCAB in-vitro CCOc1ccc(NC(=O)C(=O)NCCCO)cc1 3057672 YGJGDDSNXDIECZ-UHFFFAOYSA-N 266.297 0.522 0 40 CCAB Cc1cccc(NC(=O)Cn2nc3ccccn3c2=O)n1 43075943 REKDQKNPIWITGI-UHFFFAOYSA-N 283.291 0.838 0 40 CCAB CCN1C(=O)N(CC)[C@H]2[C@H]1NC(=O)N2CCCC(=O)O 1430474 CWUIVCYEYOLPJE-VHSXEESVSA-N 284.316 0.306 0 40 CCAB C[C@@H]1CN(CC(=O)NC(=O)NCc2cccs2)CCO1 25837549 FVQLPNIEGYEFAC-SNVBAGLBSA-N 297.380 0.795 0 40 CCAB O=C([C@H]1CCOC1)N1CCC2(CCCNC2=O)CC1 108529455 OFMAGGOJNTUBNR-NSHDSACASA-N 266.341 0.542 0 40 CCAB CCOC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2139387 LDBZWPHCKWRGAF-BFHYXJOUSA-N 292.379 0.665 0 40 CCAB biogenic CC[C@@H](C)NC(=O)CN1C(=O)N[C@H](CCSC)C1=O 3321605 TYUGRAJIWILNEU-RKDXNWHRSA-N 287.385 0.575 0 40 CCAB O=C1CN(CC2(O)CCCCC2)CCN1C1CC1 84543887 XMFNOSKZJQDONO-UHFFFAOYSA-N 252.358 0.988 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1ccc2c(c1)CCCC2 29681871 LBBYYRNWIQWEPA-UHFFFAOYSA-N 296.392 0.844 0 40 CCAB OCCN1CCN(C[C@@H](O)COc2cccc(F)c2)CC1 22037281 WKIOMTWXDWZVFP-CQSZACIVSA-N 298.358 0.175 0 40 CCAB CCN(CC(=O)O)C(=O)c1ccc2c(c1)OCO2 38015405 RUVZNKLNZSUGLL-UHFFFAOYSA-N 251.238 0.962 0 40 CCAB C[C@H]1c2cccn2CCN1S(=O)(=O)N1CCOCC1 48412067 MJEJWJGOZRPBCQ-NSHDSACASA-N 285.369 0.442 0 40 CCAB COC(=O)C[C@@H]1NC(=S)N(Cc2ccccc2)C1=O 12981307 DKLOWWJOIODKEO-JTQLQIEISA-N 278.333 0.835 0 40 CCAB O=C(NC[C@@H](O)CN1CCOCC1)Nc1ccc(F)cc1 95349396 KOZMKQKJGRAUBF-CYBMUJFWSA-N 297.330 0.640 0 40 CCAB O=C(CSCCO)Nc1ccc2nc(O)[nH]c2c1 408542225 HVEKDZQJSSSRRT-UHFFFAOYSA-N 267.310 0.933 0 40 CCAB CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1O 5077842 OQMRFEHBCKDWLZ-UHFFFAOYSA-N 280.280 0.783 0 40 CCAB O=C1CN(C(=O)Cc2ccc(-n3cccn3)cc2)CCN1 65428501 FMVTWKCHAYPSTN-UHFFFAOYSA-N 284.319 0.373 0 40 CCAB C[C@@H](NC(=O)Cn1ncn(C)c1=O)c1cccs1 95442556 PVMYIVPFSOJEFU-MRVPVSSYSA-N 266.326 0.521 0 40 CCAB Cn1cc([C@@]2(C)CN(c3ncccn3)CCO2)cn1 95415162 ZWWCXRJDJLXTPW-CYBMUJFWSA-N 259.313 0.962 0 40 CCAB CC(C)(C)NC(=O)NC(=O)COC(=O)C1=COCCO1 4871203 HMPOQWNLRNEACZ-UHFFFAOYSA-N 286.284 0.042 0 40 CCAB Cn1c(SCC(=O)NC(N)=O)nnc1-c1ccco1 5863062 XVUWQZAEOXKXPB-UHFFFAOYSA-N 281.297 0.362 0 40 CCAB CC(=O)c1ccc(NCC(=O)N2CCNC2=O)cc1 15288327 GADLBFVIUVRAOQ-UHFFFAOYSA-N 261.281 0.853 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@H](C)[C@H]1CCC[C@H](C)C1 83613682 SSSYNIZJOHYVGL-AXFHLTTASA-N 276.402 0.867 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@@H](N)[C@@H](C)O)c(Cl)c1 80738796 NXJNJOUFJNGFCM-PSASIEDQSA-N 292.788 0.635 0 40 CCAB CCN1CCN(C(=O)COCC(F)(F)F)CC1 69323371 XVQZCRWZRQWKIG-UHFFFAOYSA-N 254.252 0.729 0 40 CCAB Cc1ccc(C(=O)N2CCOC[C@H]2C(N)=O)c(F)c1 91782753 PEMJMQVIVKQOHO-NSHDSACASA-N 266.272 0.460 0 40 CCAB Cc1cc(C(=O)N2CCC[C@@H](n3cncn3)C2)n[nH]1 84110064 DFJVCOCDGLGOSH-SNVBAGLBSA-N 260.301 0.787 0 40 CCAB CCO[C@H](C)C(=O)N[C@H](C(N)=O)c1ccc(F)cc1 97146919 KISUIJYXGZBKDE-KCJUWKMLSA-N 268.288 0.893 0 40 CCAB CC(=O)N1CCN(c2nc(C)nc3c(C)nn(C)c23)CC1 28557435 YWLZEFZCUVQCMW-UHFFFAOYSA-N 288.355 0.649 0 40 CCAB CCn1nc2c(cc1=O)CN(CCn1cccn1)CC2 76064476 PWBNUKJUAZNOKH-UHFFFAOYSA-N 273.340 0.518 0 40 CCAB Cn1cc(NS(=O)(=O)C[C@H]2CCCCO2)cn1 76936015 VGYHSONDMPHXOY-SNVBAGLBSA-N 259.331 0.731 0 40 CCAB C[C@H](NC(=O)CCNS(C)(=O)=O)c1ccncc1 47615053 UUURFKLXUCYOMR-VIFPVBQESA-N 271.342 0.198 0 40 CCAB CCOC(=O)CCCSc1nc(N)cc(=O)[nH]1 36644130 GUNVUDQEDMEHKP-UHFFFAOYSA-N 257.315 0.788 0 40 CCAB Cn1cccc(C(=O)NC[C@@](C)(O)c2ccco2)c1=O 75156167 GODDVLUMHBULDS-CQSZACIVSA-N 276.292 0.616 0 40 CCAB CC(C)OC(=S)N[C@@]1(C)CCS(=O)(=O)C1 40166651 ISOSXGZYCYZKKJ-VIFPVBQESA-N 251.373 0.863 0 40 CCAB CN(Cc1nc(N)cc(=O)[nH]1)S(=O)(=O)c1ccccc1 49468818 LPSKXQBQSMXBQN-UHFFFAOYSA-N 294.336 0.173 0 40 CCAB COc1cc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)on1 328871545 DNZPROBWWCVPRS-UWVGGRQHSA-N 281.312 0.228 0 40 CCAB CN(C(=O)CC1(N)CCC1)[C@@H]1CCC[C@@H]1S(C)(=O)=O 195543654 XBBXMZUWEXTNLR-MNOVXSKESA-N 288.413 0.682 0 40 CCAB CCn1c(=O)sc2cc(S(N)(=O)=O)ccc21 225685872 OWLFQEAREMFUKA-UHFFFAOYSA-N 258.324 0.730 0 40 CCAB CCOC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 85396728 IDJCXBOPOIIFMA-UHFFFAOYSA-N 262.265 0.263 0 40 CCAB CC(C)NC(=O)c1cc2c(nc1N(C)C)CCNCC2 96260346 JQTQIBVEZSAGQW-UHFFFAOYSA-N 276.384 0.974 0 40 CCAB CC(=O)N[C@H]1CCN(Cc2cnn(C)c2C)CC[C@@H]1O 257272348 NCBOKCJIJPLIOV-KBPBESRZSA-N 280.372 0.190 0 40 CCAB Oc1cc(CC[C@H]2CN(c3cnccn3)CCO2)ncn1 257265491 LYWGLAVXNGHFCJ-LBPRGKRZSA-N 287.323 0.810 0 40 CCAB C[C@@]1(NC(=O)Nc2ncccn2)CCS(=O)(=O)C1 575422225 TXLRWPJIEMFUNH-SNVBAGLBSA-N 270.314 0.175 0 40 CCAB CC(=O)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1 39998276 RVIQMXCDTALOLV-UHFFFAOYSA-N 285.351 0.931 0 40 CCAB COC(=O)[C@H]1C[C@H](NC(=O)OCc2ccccc2)CN1 39952278 MDYGFJHMKWJTTE-NWDGAFQWSA-N 278.308 0.816 0 40 CCAB Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCC(N)=O 75147966 UHZWSKMKTJRHRQ-UHFFFAOYSA-N 289.339 0.926 0 40 CCAB C[C@H]1C[C@H]1C(=O)N1CCN(Cc2cc(=O)c(O)co2)CC1 75771373 DHYBPVWTKOVHIC-CMPLNLGQSA-N 292.335 0.646 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CC[C@H](C(=O)O)C1 62119758 FWQAPZJHZVMWRU-QMMMGPOBSA-N 273.314 0.122 0 40 CCAB O=C(CN1CCCC1=O)NCCc1cn2ccccc2n1 42061980 WBPQORUDQQNIIV-UHFFFAOYSA-N 286.335 0.615 0 40 CCAB CSc1nnc(SCc2nc(N)nc(N)n2)s1 7151505 YDCXAPBIYLPFNE-UHFFFAOYSA-N 287.399 0.902 0 40 CCAB CCOC(=O)C(=O)[C@@H]1CN(Cc2ccccc2)CC1=O 204401663 SABDZQIBOPINDE-GFCCVEGCSA-N 275.304 0.820 0 40 CCAB CNC(=O)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1 5193440 MKBXYSFYSWOAAV-SECBINFHSA-N 251.261 0.860 0 40 CCAB CCNc1nc(NCC)nc(N(CC)C(N)=S)n1 13687823 PNJNJSLWDICINV-UHFFFAOYSA-N 269.378 0.805 0 40 CCAB C/C=C\C(=O)N1CCN(CCOC(=O)/C=C/C)CC1 17300813 IQWHNNBAGUABQB-CIIODKQPSA-N 266.341 0.826 0 40 CCAB CN(C)C1(CNC(=O)c2cccn3nnnc23)CCCC1 19655612 LCJSWAAXBDVTHJ-UHFFFAOYSA-N 288.355 0.729 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1ccc2nc(O)oc2c1 19936456 SZKCDVUVUBJSJQ-SSDOTTSWSA-N 286.309 0.847 0 40 CCAB CCNC(=O)N1CC[C@@H](NC(=O)CN(C)C(C)C)C1 155205753 YGMFQRBERHDUFZ-LLVKDONJSA-N 270.377 0.247 0 40 CCAB O[C@H]1C[C@H]2C(=C[C@H]1O)[C@H]1CN2Cc2cc3c(cc21)OCO3 897553 JKZMYBLUKAMPKM-FQUUOJAGSA-N 287.315 0.749 0 40 CCAB biogenic,in-vitro COCCNC(=O)c1c(O)nc2c(C)cccn2c1=O 9830109 TZPHBVMUILGRGJ-UHFFFAOYSA-N 277.280 0.085 0 40 CCAB Cc1cncc(N2CCN(c3ccncn3)CC2)n1 1889083282 DEHKQHPDHMHSPL-UHFFFAOYSA-N 256.313 0.902 0 40 CCAB CCc1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 14134678 KDVKYANFXQYVNC-UHFFFAOYSA-N 273.292 0.738 0 40 CCAB CSCC[C@@](C)(O)CNC(=O)NC1CCOCC1 225556104 BYKXRHLQOZVVKI-GFCCVEGCSA-N 276.402 0.969 0 40 CCAB NC(=O)[C@@H]1CCC[C@@H]1NC(=O)CCc1cccnc1 96440952 AICPDUWNXBRBBH-NEPJUHHUSA-N 261.325 0.784 0 40 CCAB COCCS(=O)(=O)Cc1csc(NC(C)=O)n1 40106393 QHKUSNGHYYSKHR-UHFFFAOYSA-N 278.355 0.663 0 40 CCAB COC(=O)NCC(=O)Nc1ccc(Cl)c(C(N)=O)c1 40555841 HFBQSWFWKGXANX-UHFFFAOYSA-N 285.687 0.733 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(-c2ccco2)on1 40479773 SVHVYJJSJVZYRW-MRVPVSSYSA-N 296.304 0.852 0 40 CCAB COc1ccc(OCC(=O)N[C@H]2CCCCNC2=O)cc1 40521419 FIYPPEYJFXFIFC-ZDUSSCGKSA-N 292.335 0.859 0 40 CCAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCCCC1 101148373 MOIODPJLJKOGKP-IMIFBBOLSA-N 288.347 0.806 0 40 CCAB O=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@H](O)CN1 40832652 JPEQIWXOWMLPEP-RYUDHWBXSA-N 268.744 0.722 0 40 CCAB N[C@H](C(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1 97019158 PYLWGGKMEMOVIC-AWEZNQCLSA-N 273.336 0.520 0 40 CCAB Cc1cc(CN(C)C(=O)[C@H](C)S(C)(=O)=O)no1 47866782 AABLMKRFDCGQNO-QMMMGPOBSA-N 260.315 0.375 0 40 CCAB CS(=O)(=O)CCN1CCN(Cc2cccc(O)c2)CC1 79014090 LCJLMIIOJGLGLF-UHFFFAOYSA-N 298.408 0.554 0 40 CCAB CN(C)Cc1cccc(NC(=O)c2nonc2N)c1 54420846 FQWJGIWIWRMKCH-UHFFFAOYSA-N 261.285 0.966 0 40 CCAB in-vitro Cc1nnc(-c2cnn(C)c2N)n1CCCN(C)C 1384161 REAGPEWTSVOCDD-UHFFFAOYSA-N 263.349 0.521 0 40 CCAB COCCNC(=S)c1ccc(OCC(N)=O)c(OC)c1 9188154 VMPJKIGATZURIG-UHFFFAOYSA-N 298.364 0.471 0 40 CCAB COc1ccccc1-n1nnnc1S[C@H](C)C(N)=O 12765668 BIFICSABDKXBKD-SSDOTTSWSA-N 279.325 0.637 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCOC2)cc1C(N)=O 44936107 UCZFMKUSXGTMNG-JTQLQIEISA-N 298.364 0.409 0 40 CCAB COC(=O)[C@H]1C(=O)[C@@H]2CC[C@@H]1N2C(=O)C(C)(C)C 100257737 XHRRMHRDBLFOTQ-XHNCKOQMSA-N 253.298 0.764 0 40 CCAB Cn1cc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)cn1 25308973 WOJIXNMLSPKLGZ-ZDUSSCGKSA-N 297.322 0.829 0 40 CCAB O=C(O)C12[C@@H]3CC[C@H](O3)C1(C(=O)O)[C@H]1CC[C@@H]2O1 102886771 RQHFXDCVBSUHLC-ORDZGKRESA-N 254.238 0.251 0 40 CCAB CNC(=O)C1CCN(c2cc(=O)n3ccccc3n2)CC1 10999518 PTRKIDYYAFIOCK-UHFFFAOYSA-N 286.335 0.657 0 40 CCAB CO[C@H](C)C(=O)NC[C@@H](O)CN1CCC(C)CC1 84699874 KFWWDFYMABQIGW-VXGBXAGGSA-N 258.362 0.230 0 40 CCAB O=C1CSc2nnc([C@@H]3COc4ccccc4O3)n2N1 2364687 DJQDKTLNRWSEJC-VIFPVBQESA-N 290.304 0.966 0 40 CCAB O=C1CSC(=O)N1C/C=C/CN1C(=O)CSC1=O 2304379 XJWZQFDCXDAFCI-OWOJBTEDSA-N 286.334 0.933 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)C2CCC2)s1 36984119 DPIPXKVSYZHKIH-UHFFFAOYSA-N 274.367 0.812 0 40 CCAB Cc1n[nH]cc1CNC1CCN(S(C)(=O)=O)CC1 36901779 JRILRNCBEDATNE-UHFFFAOYSA-N 272.374 0.232 0 40 CCAB COn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21 2566343 YIWFQUFHCCZEJH-UHFFFAOYSA-N 261.237 0.985 0 40 CCAB COc1ccc(C[C@@]2(C)NC(=O)NC2=O)cc1OC 2635290 LMCMSORQDRGJLG-CYBMUJFWSA-N 264.281 0.844 0 40 CCAB in-vitro Cc1ccc(NC(=O)Cn2nc(O)ccc2=O)cc1N 37273914 TUYFCECBHUMUOD-UHFFFAOYSA-N 274.280 0.478 0 40 CCAB COCCNC(=O)[C@H](C)Oc1ccc(C(=O)O)cc1 13317688 HIVDAJZRRYCPFZ-VIFPVBQESA-N 267.281 0.915 0 40 CCAB CC[C@H](C)[C@@H](NC(=O)N1CCOCC1)C(=O)OC 6224707 GQZIMDKFUGFLJD-VHSXEESVSA-N 258.318 0.616 0 40 CCAB Cc1nc2n(c1C)CCN(Cc1nnnn1C1CC1)C2 65475924 YKBVGDNIUKDFCF-UHFFFAOYSA-N 273.344 0.837 0 40 CCAB Cc1csc([C@H]2CN(CCS(C)(=O)=O)CCO2)n1 65463482 LMPYNVUVZDDCNV-SNVBAGLBSA-N 290.410 0.869 0 40 CCAB COC(=O)[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(C)(C)C 84241017 SSQPEAWKBDKBEO-RKDXNWHRSA-N 291.369 0.125 0 40 CCAB COc1cc(OC)cc(C(=O)NCCN2CCOCC2)c1 19823605 OGDRJWCPGWAPFN-UHFFFAOYSA-N 294.351 0.766 0 40 CCAB CC(=O)NN1CN(Cc2ccccc2)CNC1=S 19890752 HUTMTMHHFKYWQV-UHFFFAOYSA-N 264.354 0.645 0 40 CCAB COCCN1CC[C@@H](NC(=O)Cc2ccccc2O)C1 71886729 FXEISJCQAKOCQB-CYBMUJFWSA-N 278.352 0.772 0 40 CCAB C[C@](O)(CNC(=O)c1ccncc1Cl)C(=O)O 91449713 LWOGETRSEVAKTN-JTQLQIEISA-N 258.661 0.300 0 40 CCAB CC1(C)C(C(=O)N2CCO[C@H](C(=O)O)C2)C1(C)C 91482030 VESRHHKJJPJERC-QMMMGPOBSA-N 255.314 0.981 0 40 CCAB C[C@H](O)CN1CCC(CNCCCS(C)(=O)=O)CC1 69601572 OISMSKZHGXBPMQ-LBPRGKRZSA-N 292.445 0.104 0 40 CCAB O=C(O)C[C@H]1C(=O)NC(=O)N1CCc1ccccc1 8764866 CRYBXXLCHPUULP-JTQLQIEISA-N 262.265 0.624 0 40 CCAB biogenic CC(C)COc1ccc(NC(=O)C(=O)NCCO)cc1 408708458 ICKVJLMWPNVYTF-UHFFFAOYSA-N 280.324 0.768 0 40 CCAB Cc1noc(-c2cccnc2NCCc2n[nH]c(=O)[nH]2)n1 89721294 QBQWUBAYJKFUKX-UHFFFAOYSA-N 287.283 0.506 0 40 CCAB C[C@@H]1CN(C(=O)C2=COCCC2)C[C@H]1N1CCOCC1 76056606 VUKNSNOQFOWSSG-TZMCWYRMSA-N 280.368 0.860 0 40 CCAB CCCCN(CC)C[C@H](O)CN1CCCNCC1 64875865 WZRQLGMQNWABEJ-AWEZNQCLSA-N 257.422 0.765 0 40 CCAB COc1ccc(CC(=O)N2CCO[C@@H](C(=O)O)C2)cc1 43700473 WSHRMXDYZKFREP-GFCCVEGCSA-N 279.292 0.550 0 40 CCAB CCn1cccc1/C=C1/NC(=O)N(CC(=O)O)C1=O 408595983 YLUUUJHLIYEYCR-RMKNXTFCSA-N 263.253 0.485 0 40 CCAB COCCn1c(C(=O)NC2CC2)nc2ccccc2c1=O 32091536 GBEHHFSRQNCNPB-UHFFFAOYSA-N 287.319 0.935 0 40 CCAB Cc1nc(N)ncc1C(=O)N1CCC[C@@]1(C)C(=O)N(C)C 72392238 LZVZGHYHRGYJGP-AWEZNQCLSA-N 291.355 0.450 0 40 CCAB C[C@H](C(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1)n1cccn1 76374796 POVUFXFWDBTJGU-UTUOFQBUSA-N 299.396 0.916 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)CO 218417631 YSYPYTMKEPOEGV-UPJWGTAASA-N 269.366 0.585 0 40 CCAB CN(C)c1nc([C@H]2CCN(C(=O)C3CC3)C2)cc(=O)[nH]1 72395201 NTJCMGVCNVYZDM-JTQLQIEISA-N 276.340 0.562 0 40 CCAB CCC1(O)CN(C(=O)/C=C/c2ccc(C(N)=O)cc2)C1 89649786 KIQFFHIRWFQCDX-VMPITWQZSA-N 274.320 0.782 0 40 CCAB Cc1noc(C)c1CCCNC(=O)N[C@H]1CCN(C)C1=O 84890497 SRIUJZULRXAYCN-LBPRGKRZSA-N 294.355 0.754 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21 97953400 LNNBCRLWFZXUTD-YNEHKIRRSA-N 288.351 0.597 0 40 CCAB CC(C)c1cc(=NC(=O)NCCN2C(=O)CCC2=O)[nH]o1 332326959 NDURTBJOWIUTNO-UHFFFAOYSA-N 294.311 0.490 0 40 CCAB C[C@H](COCC(F)(F)F)NC(=O)NCc1ncnn1C 96439516 YSKJNJQMLRUWPZ-SSDOTTSWSA-N 295.265 0.582 0 40 CCAB O=C(NC1CCN(Cc2ccccn2)CC1)[C@H]1CCNC1 257257886 KRMQJUOBTVENKV-ZDUSSCGKSA-N 288.395 0.772 0 40 CCAB CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)CCC(=O)O 299803705 ULXBSPGUXOXVQB-XPUUQOCRSA-N 277.273 0.190 0 40 CCAB Cc1cc(NC(=S)N[C@]2(C)CCS(=O)(=O)C2)no1 575422701 BVKMKHLQPMZUIC-SNVBAGLBSA-N 289.382 0.847 0 40 CCAB CO[C@@H]1CN(C(=O)/C=C/c2cnc[nH]2)C[C@]12CCCO2 585288873 KLTBQHYUAOKEOW-YTRGCGJWSA-N 277.324 0.829 0 40 CCAB Cc1cc(N2CCN(Cc3ccn(C)c(=O)c3)CC2)ncn1 1776008406 CSUJNCDUNCLXLZ-UHFFFAOYSA-N 299.378 0.806 0 40 CCAB Cc1nsc(C(=O)NCCCN2CCOCC2)n1 96026098 QXDWLLSXFOMYLF-UHFFFAOYSA-N 270.358 0.299 0 40 CCAB CN(C(=O)CN1CCN(CC(=O)O)CC1)C1CCCCC1 35680681 NSDJCFUZYUCBLK-UHFFFAOYSA-N 297.399 0.480 0 40 CCAB Nc1ncnc2c1ncn2[C@@H]1OC(CO)=C(O)[C]1F 1560403749 OSMVTCHRQWCBKA-SNVBAGLBSA-N 266.212 0.201 0 40 CCAB CC(=O)Oc1cc2c(c(=O)n1C)[C@H](C)N(C)C2=O 5835867 PTJMNXOIEABTML-LURJTMIESA-N 250.254 0.457 0 40 CCAB CNCC(=O)N1CCN(c2ccccc2OC)CC1 19502271 FXZVJSDAXREUGN-UHFFFAOYSA-N 263.341 0.563 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCO1 10681429 PVGVTGPZJKKCSP-JTQLQIEISA-N 299.348 0.867 0 40 CCAB O=C(NCCC1=CCCCC1)C(=O)NC[C@]1(O)CCOC1 575415691 PYBNMUFTOMEODQ-OAHLLOKOSA-N 296.367 0.261 0 40 CCAB O=C(Cc1ccc(F)c(F)c1)N[C@@]1(C(=O)O)CCOC1 95047293 RKRZBEQMNARPGU-ZDUSSCGKSA-N 285.246 0.867 0 40 CCAB COC(=O)CCN1CCN(c2nccs2)CC1 20362933 BDTWSHDXJOSGFA-UHFFFAOYSA-N 255.343 0.828 0 40 CCAB CS(=O)(=O)NC(=O)CCc1cnn(-c2ccccc2)c1 40543842 DKDUADSTJDCJGJ-UHFFFAOYSA-N 293.348 0.881 0 40 CCAB C[C@@H]1CC(=O)N(C[C@H](O)COc2ccc(F)cc2)C1=O 101456351 AWEAGNLYYULNBY-KOLCDFICSA-N 281.283 0.960 0 40 CCAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(N)=O)c1 32945300 JYQPZENKERFWAP-UHFFFAOYSA-N 293.279 0.246 0 40 CCAB CCN(CC)[C@H](C)CNC(=O)[C@H](C)n1cncn1 41925450 UQVZIJOWEHURPU-MNOVXSKESA-N 253.350 0.686 0 40 CCAB C[C@@H]1CNC(=O)c2c(I)cnn21 1857793317 QXIGOXIYHSLNSE-SCSAIBSYSA-N 277.065 0.792 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1=O 37436411 BACHKKMDBQNGMP-JTQLQIEISA-N 264.281 0.322 0 40 CCAB in-vitro O=C(c1ccc(-n2cccn2)nc1)N1CCOCC1 3052323 CKCUXNSLSUUODG-UHFFFAOYSA-N 258.281 0.740 0 40 CCAB NC(=O)CCn1cnc2c(cnn2-c2ccccc2)c1=O 9053792 JFXHLOCQWZIAJT-UHFFFAOYSA-N 283.291 0.458 0 40 CCAB CSCC[C@H](NC(=O)[C@H](N)CCSC)C(=O)O 1605258 ZYTPOUNUXRBYGW-SFYZADRCSA-N 280.415 0.389 0 40 CCAB endogenous,in-man CC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@H]3C1=O 4061953 KFBGPCSVPAMFAN-NPIHSRPLSA-N 265.309 0.740 0 40 CCAB biogenic CC(=O)[C@H](C)C(=O)N1C(=O)N(C)[C@@]2(C)N(C)C(=O)N[C@]12C 6425543 OUQMTPPQUKTVHA-HAGUPOPPSA-N 296.327 0.193 0 40 CCAB Cc1cnn([C@H](C)[C@@H](C)N[C@H](C)C(=O)N2CCOCC2)c1 106668891 DMWLJFGBDHAPBA-MGPQQGTHSA-N 294.399 0.978 0 40 CCAB COc1ccc(C2=N[C@H](NN)NC(C(F)F)=C2)cc1 108488156 VDKXKIWZJVUFGW-LBPRGKRZSA-N 268.267 0.983 0 40 CCAB C[C@H](CO)NC(=O)NCc1ccc(N2CCCC2)nc1 44953876 OAADKKQNCNOTTL-LLVKDONJSA-N 278.356 0.862 0 40 CCAB Cc1nnc(NC(=O)N[C@@H](C)c2nncn2C)s1 44970828 LNHXDXSGTBWXNQ-YFKPBYRVSA-N 267.318 0.858 0 40 CCAB CC(C)/N=c1\ccccn1C(=O)CN(C)S(C)(=O)=O 44911912 TURSMAWHNOPKQL-ACCUITESSA-N 285.369 0.329 0 40 CCAB CON(C)C(=O)CCNC1=NS(=O)(=O)c2ccccc21 12733965 HUWDCVKJXSNTAU-UHFFFAOYSA-N 297.336 0.135 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1S(=O)(=O)CC 104161465 UHNHANNQNZRUJU-XKNYDFJKSA-N 282.383 0.154 0 40 CCAB C[C@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)CCO1 11148540 STKQLZWRQKAPRP-JTQLQIEISA-N 288.303 0.530 0 40 CCAB CN(C)CCCNC(=O)CCn1cc(Cl)cn1 27969013 IOSBSUYSAPCPQU-UHFFFAOYSA-N 258.753 0.995 0 40 CCAB Cc1noc(C)c1C(=O)OCC(=O)NC[C@H]1CCCO1 3564919 WVKDLEMCWUTWAL-SNVBAGLBSA-N 282.296 0.743 0 40 CCAB COC(=O)[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1 38876580 XVHSPJDUTHOVFO-NUHJPDEHSA-N 255.295 0.541 0 40 CCAB C[C@H](NC(=O)Nc1nncs1)C(=O)NC(C)(C)C 49338342 ROUVHLJLIULUJX-LURJTMIESA-N 271.346 0.963 0 40 CCAB OCC(CO)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1 72310948 QITSRCRXJSQGQR-QMMMGPOBSA-N 291.273 0.923 0 40 CCAB CCn1cnnc1CNC(=O)NC[C@H]1CCCO1 65411462 IAQXTAKTGOWENJ-SECBINFHSA-N 253.306 0.276 0 40 CCAB CCC(=O)N[C@@H]1CCCN(c2ncnc3c2cnn3C)C1 65437002 HRPKQANKRBDYBJ-SNVBAGLBSA-N 288.355 0.858 0 40 CCAB CC(C)Cn1c(SCC(N)=O)nnc1N1CCOCC1 6852338 PVZHAFIRYHNLJL-UHFFFAOYSA-N 299.400 0.348 0 40 CCAB CCCCN1CCN(CC2CCNCC2)CC1=O 67691732 DBBGERKISUEINB-UHFFFAOYSA-N 253.390 0.930 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1CC[S@](=O)c1ccccc1 71897133 XOUFRXCUXVAEPA-POEZALAKSA-N 297.376 0.402 0 40 CCAB c1ncn(C[C@@H]2CN(Cc3noc(C4CC4)n3)CCO2)n1 71876608 NQGUSIGFIYHROJ-NSHDSACASA-N 290.327 0.440 0 40 CCAB CN(C)C(=O)CNC(=O)c1cncc(Br)c1 8358883 PLBLWWWZEOFPDY-UHFFFAOYSA-N 286.129 0.662 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)c2cccc3c2OCCO3)C1 69533052 DHQKLHMENSIXLG-JTQLQIEISA-N 290.319 0.795 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1 17356527 ZTSGJJRCGIJKHP-UHFFFAOYSA-N 268.338 0.831 0 40 CCAB COCCN1CCN(CC(=O)NCC(F)(F)F)C[C@@H]1C 69840564 RADKVHKSLXZRMX-JTQLQIEISA-N 297.321 0.317 0 40 CCAB COc1ccc(OC)c(CN2CCN(C=O)CC2)c1 69967002 HBICPEWLKTXSQI-UHFFFAOYSA-N 264.325 0.978 0 40 CCAB O=C(NCc1cn[nH]n1)c1cc(-c2ccncc2)on1 97011711 IMIIHCZNABONOB-UHFFFAOYSA-N 270.252 0.785 0 40 CCAB O=C(NCCNC(=O)C1CC1)Nc1ccncc1F 97135624 NREJTXNSZYTOCA-UHFFFAOYSA-N 266.276 0.868 0 40 CCAB COCCN1C(=O)CO[C@H]2CN(Cc3ccccc3)C[C@H]21 67897271 SUFMNMRHPZAGDB-CABCVRRESA-N 290.363 0.745 0 40 CCAB biogenic,in-vitro NC(=O)c1cc(C(=O)O)nn1CCC(F)(F)F 408717442 AHSKTFJHHOAYGK-UHFFFAOYSA-N 251.164 0.633 0 40 CCAB O=C1CN(Cc2cccc(Cl)c2)C(=O)[C@H](CO)N1 72233547 KRTWLGXXDRQUQD-JTQLQIEISA-N 268.700 0.159 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 32893737 VDJNBWVZPQHBNV-UPJWGTAASA-N 280.368 0.740 0 40 CCAB C[C@H]1Oc2ccc(NC(=O)[C@H]3CCC(=O)N3)cc2NC1=O 30561157 MXOZONGTPUIFFC-VXNVDRBHSA-N 289.291 0.623 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CN)CO 218475522 VEZNRSUETMFNOP-FRRDWIJNSA-N 287.356 0.664 0 40 CCAB CC(=O)N1CCc2nnc([C@H]3CCCN3C(C)=O)n2CC1 72372757 AAGFWKLKLYBIHA-GFCCVEGCSA-N 291.355 0.366 0 40 CCAB O=C(CCNc1ncccn1)NCc1nnc2ccccn12 45791892 MYYIVDXZPNXLLY-UHFFFAOYSA-N 297.322 0.638 0 40 CCAB Cc1ccccc1OCC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468932 RNERBWLWCSSCBW-JHJVBQTASA-N 279.336 0.622 0 40 CCAB C[C@H]1CCCN(C(=O)c2n[nH]c3c2CS(=O)(=O)CC3)C1 41120908 JJLHNYJXFIMVGY-VIFPVBQESA-N 297.380 0.753 0 40 CCAB CN1CCN(c2ncnc3c2cnn3-c2ccccn2)CC1 41529276 KMGDKGMJFSVDRL-UHFFFAOYSA-N 295.350 0.962 0 40 CCAB COC(=O)[C@H](NCc1cccc(F)c1F)[C@@H](C)O 191966383 MTQZTJSAQFDYLM-RDDDGLTNSA-N 259.252 0.977 0 40 CCAB O=C1C[C@H]2[C@H](CCN2c2ncccn2)N1c1cncnc1 96081353 OMCRYFMLUFZETO-RYUDHWBXSA-N 282.307 0.651 0 40 CCAB O=C(O)c1cc(Br)cnc1-n1cnnn1 96529944 JOQBCVNPRNNBJM-UHFFFAOYSA-N 270.046 0.518 0 40 CCAB C[C@@H](NS(=O)(=O)N(C)C)[C@H](O)c1c(F)cccc1F 96483563 RKUWSZHWGNQQQX-HQJQHLMTSA-N 294.323 0.783 0 40 CCAB CNC(=O)[C@@H]1CN(c2ncccn2)CCN1C(C)C 248003712 OVCPCBWBXUYQNI-NSHDSACASA-N 263.345 0.122 0 40 CCAB CC(=O)N1CCN(CCc2ccccc2)C[C@@H]1C(N)=O 257213647 CIMRVNCXMKXODJ-CQSZACIVSA-N 275.352 0.247 0 40 CCAB O=C(c1ccnnc1)N1CCOC[C@@H]1CCc1cnccn1 257342130 ZNEMZAHKMGWQBN-AWEZNQCLSA-N 299.334 0.740 0 40 CCAB CNC(=O)c1nc(N(C)C)c(Cl)c(N(C)C)n1 255187505 DZDYGYDPVGNOFH-UHFFFAOYSA-N 257.725 0.622 0 40 CCAB CCc1noc(CCC(=O)N(C)[C@@H]2CC[C@@H](OC)[C@@H]2O)n1 257340282 ZFIKZLYZOSBWNS-GPCCPHFNSA-N 297.355 0.561 0 40 CCAB Cc1ccnc([C@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 257237989 HJCWXHRVYJCOMM-LLVKDONJSA-N 273.296 0.722 0 40 CCAB Cn1cnc(C(=O)Nc2cnc3c(c2)C[C@H](N)CC3)c1 262307075 CLBYCFDSFSZJKP-SNVBAGLBSA-N 271.324 0.883 0 40 CCAB CC(C)(C)OC(=O)[C@H]1C[C@@H](N2[C@H]3CC[C@H]2CNC3)CCN1 618073236 KXAFDSBBVPWALY-XDQVBPFNSA-N 295.427 0.885 0 40 CCAB C[C@]1(C(=O)O)CCCN1Cc1nnc2n1CCOC2 652480890 VFEOIBALFGBCIF-GFCCVEGCSA-N 266.301 0.247 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)/C=C/c2cnc[nH]2)[C@H]1O 585291258 NZRLSUCJNSATPN-LBLPNFBJSA-N 251.286 0.077 0 40 CCAB C[C@H](Cn1cccn1)NCCCS(=O)(=O)N(C)C 69414592 FYKLAAICBBUPAO-LLVKDONJSA-N 274.390 0.143 0 40 CCAB Cn1cc(CC(=O)N[C@@H]2CNC(=O)C2)c2ccccc21 75158226 ZMVOMTASKFKUOH-NSHDSACASA-N 271.320 0.726 0 40 CCAB O=C(CN1CSCC1=O)NCCCOCc1ccco1 42659504 QLTFHTHYBYRJDG-UHFFFAOYSA-N 298.364 0.835 0 40 CCAB COc1cc2oc(=O)ccc2cc1[C@H](O)[C@@H](O)C(C)(C)O 14589860 PCSZTTAMZGNQNB-UONOGXRCSA-N 294.303 0.967 0 40 CCAB biogenic,in-vitro O=C([C@@H]1CCCN(c2ncncc2F)C1)N1CCOCC1 1888844537 FWCQNVGHYMRMKS-LLVKDONJSA-N 294.330 0.691 0 40 CCAB CCOC(=O)c1ccc(N2CCC[C@H](C(N)=O)C2)nc1 24053611 HTMOJMJBRGGKFY-NSHDSACASA-N 277.324 0.960 0 40 CCAB O=C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1 36164393 QFHQIZPVMZLIHF-UHFFFAOYSA-N 292.360 0.967 0 40 CCAB CC(C)N1CCN(c2ncnc3c2n(C)c(=O)n3C)CC1 2086929628 DCLLDQGBLXWCFE-UHFFFAOYSA-N 290.371 0.197 0 40 CCAB O=c1cc(O)c2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1 8673151 UJWCMWRYXISZAE-UHFFFAOYSA-N 271.232 0.073 0 40 CCAB CC(=O)N1C[C@H]2OCC[C@H]2[C@@H](C(=O)Nc2cccnc2)C1 2055718062 AZNPBGPTYCADBM-MELADBBJSA-N 289.335 0.904 0 40 CCAB O=C(NCc1cn(-c2cccnc2)nn1)N1CCOCC1 575618037 HADOLTQNZUIYCA-UHFFFAOYSA-N 288.311 0.204 0 40 CCAB O=C(c1cscn1)N1CC(Nc2cccnn2)C1 585148946 MDOAOWZWJSQCQV-UHFFFAOYSA-N 261.310 0.870 0 40 CCAB FC(F)(F)c1nnc2n1CCN(C[C@@H]1COCCO1)C2 929695137 NMXBKLDGFCYECK-MRVPVSSYSA-N 292.261 0.528 0 40 CCAB C[C@@H]1Nc2ncnn2[C@@H](c2cccc(O)c2)[C@@H]1C(N)=O 96118943 FKTLQDPDLJDNRA-XROYCOCOSA-N 273.296 0.489 0 40 CCAB CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCO2)CC1 41591368 MPCYNUSIETWCJT-NSHDSACASA-N 270.329 0.903 0 40 CCAB O=C(NC[C@@H](O)COc1ccccc1)c1ccc(=O)[nH]c1 41336106 UTUOVGCVLXGJRX-GFCCVEGCSA-N 288.303 0.545 0 40 CCAB Cc1cc(CN2CCN(C(=O)c3cnn(C)c3)CC2)on1 53354952 NQEQHDMSEGYHRX-UHFFFAOYSA-N 289.339 0.675 0 40 CCAB O=C(CNC(=O)COc1ccccc1)NCC1CC1 22831776 VXSQYXJFFWKXDC-UHFFFAOYSA-N 262.309 0.708 0 40 CCAB CC(C)C[C@@H](C)N(C)C(=O)C[C@@H]1NC(=O)NC1=O 42726145 KIAUGVBDZGYDJG-BDAKNGLRSA-N 255.318 0.478 0 40 CCAB CC1(C)O[C@@H]2CO[C@@]3(CO)OC(C)(C)O[C@@H]3[C@@H]2O1 4582404 PSSHGMIAIUYOJF-HNBLOZHYSA-N 260.286 0.377 0 40 CCAB O[C@@H]1CO[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 4831506 KRNWQNYQBBRLMC-MLGHIDQZSA-N 252.266 0.221 0 40 CCAB in-vitro Cc1cccc(-n2nnc(C(=O)N3CCOCC3)c2N)c1 4984842 QDEDENOUYCGKGI-UHFFFAOYSA-N 287.323 0.630 0 40 CCAB COCCNC(=S)NNC(=S)Nc1ccccc1 6568964 FNMDQEBYPKSSQN-UHFFFAOYSA-N 284.410 0.999 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NC2CCCC2)C[C@@H](C)O1 12601241 MKVPDFWAQJEXFX-PHIMTYICSA-N 283.372 0.864 0 40 CCAB CC1(C)[C@H](C(N)=O)CC[C@@]1(C)[C@H]1NC(=O)NC1=O 26441764 RVTGANPITYTGJN-WSFZALMZSA-N 253.302 0.122 0 40 CCAB CC(C)c1nn(C)c(N2CCOCC2)c1CNC[C@H](C)O 58432629 CANQBAZIJMXHNR-LBPRGKRZSA-N 296.415 0.851 0 40 CCAB CC(C)CNC(=O)Cc1ccc(-n2cnnn2)cc1 28235535 CLUPYUFYELPSKP-UHFFFAOYSA-N 259.313 0.977 0 40 CCAB CCNC(=O)CNS(=O)(=O)c1ccc(Cl)cc1 54200474 CURUTYONZGVJGO-UHFFFAOYSA-N 276.745 0.754 0 40 CCAB COCCNS(=O)(=O)c1cc(C(=O)O)ccc1OC 2656175 QEBWXIGRBWJXDP-UHFFFAOYSA-N 289.309 0.318 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(F)cc1 12993455 ZLUBNHJSXKTHST-UHFFFAOYSA-N 263.228 0.314 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3ccncc3)C[C@]23C=C[C@H]1O3 3882457 UMRDXBPZTJBZPP-NWJSVONSSA-N 286.287 0.448 0 40 CCAB CCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 3905463 NDFHHBIZCGCWAK-BSTOTGJRSA-N 251.282 0.653 0 40 CCAB NC12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2 4114140 MNHATYKLHPXJQR-KRGMAYKUSA-N 270.126 0.326 0 40 CCAB CNC(=O)NC(=O)CCN1CCn2c(nc(C)c2C)C1 65466448 KEEKZFCXXVPZCX-UHFFFAOYSA-N 279.344 0.161 0 40 CCAB COc1cc(NC(=S)C(N)=O)cc(OC)c1OC 20228328 IYLMMTPZZMFZLM-UHFFFAOYSA-N 270.310 0.937 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cnn(C)c1C 6921771 GSAQKWMZFNLVIA-NSHDSACASA-N 288.311 0.782 0 40 CCAB NC(=O)NC(=O)c1ccsc1NC(=O)CCCC(=O)O 17024707 KBZNQIHEPCOEAC-UHFFFAOYSA-N 299.308 0.750 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)c3cnccn3)CCO2)n1 83830053 GABFQQNKBUROGM-SNVBAGLBSA-N 288.311 0.371 0 40 CCAB CC(=O)c1cc(C(=O)NCC(C)(C)C(N)=O)n(C)c1 83815640 FYVCNCAKHWGLIJ-UHFFFAOYSA-N 265.313 0.469 0 40 CCAB CC(C)Cc1noc(CNCCCNS(C)(=O)=O)n1 69601871 PQISTCDSGRXLEP-UHFFFAOYSA-N 290.389 0.297 0 40 CCAB O=C(O)C[C@@H]1CCCCN1C(=O)Cc1cc[nH]n1 91948288 BTTSYTUSZVFJJR-JTQLQIEISA-N 251.286 0.808 0 40 CCAB C[C@H](O)CN1CCC(CNCc2nnnn2C2CC2)CC1 69846486 RYPSHWPGJXQOEF-NSHDSACASA-N 294.403 0.190 0 40 CCAB CCS(=O)(=O)NCCN[C@H](C)[C@@H]1CCCO1 97108734 VDTRFPUJQLGLGA-ZJUUUORDSA-N 250.364 0.083 0 40 CCAB CN(C)c1ncc(-c2cncnc2)c([C@@H]2CNCCO2)n1 72343430 GMYWPBYSFVFNIY-LBPRGKRZSA-N 286.339 0.661 0 40 CCAB CC(=O)N[C@@H]1CCCN(c2ncnc3c2CN(C)CC3)C1 97212225 VQYZXZZNGNVORV-GFCCVEGCSA-N 289.383 0.569 0 40 CCAB Nc1nccnc1C(=O)Nc1cccc(-c2nnn[nH]2)c1 95221473 CBUZSHDVCBCGFQ-UHFFFAOYSA-N 282.267 0.491 0 40 CCAB CCCN(CCO)C(=O)[C@H](C)NC(=O)c1ccoc1 89958914 BEBNXMJQMAHFKF-JTQLQIEISA-N 268.313 0.629 0 40 CCAB Cc1nn(C)cc1C(=O)N[C@H]1CC[C@H]1NC(C)C 72425179 RAHAJUZPQLGPJV-NEPJUHHUSA-N 250.346 0.987 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(CN)CN 218394729 FRVLABVWSMUEOP-QWRGUYRKSA-N 272.345 0.240 0 40 CCAB Nn1c(S)nnc1COc1ccc2c(c1)OCO2 35936762 BYHZJNRZNWZUOA-UHFFFAOYSA-N 266.282 0.588 0 40 CCAB COC(=O)c1cc(N)ccc1Sc1nncn1N 70462456 CNSWVDOGTJQYFY-UHFFFAOYSA-N 265.298 0.512 0 40 CCAB COC(=O)CN1CCO[C@H](COc2cccc(OC)c2)C1 217491421 MKFYZFMMPMZNKK-AWEZNQCLSA-N 295.335 0.948 0 40 CCAB COC(=O)[C@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 139854039 BQULDHJKWBKOJR-NZHONMPCSA-N 292.291 0.087 0 40 CCAB NCCCCCCNC(=S)N[C@@H]1CCS(=O)(=O)C1 40167848 YFEAZEQQINEFDF-SNVBAGLBSA-N 293.458 0.157 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2ccc(C)o2)CC1 69810352 JOAAIBSNSRWUST-CYBMUJFWSA-N 296.367 0.743 0 40 CCAB CS(=O)(=O)N1CCCN(c2ccccn2)CC1 42633708 OKAGJZXXCADUOC-UHFFFAOYSA-N 255.343 0.553 0 40 CCAB CC(C)(C)NC(=O)N1CC(N2C(=O)CSC2=O)C1 225695554 RJKLQHFSIUCGBL-UHFFFAOYSA-N 271.342 0.874 0 40 CCAB CCS(=O)(=O)NCC(=O)N1CCC[C@H]1c1cc[nH]n1 332345492 GBOVZRXHZSAJHC-JTQLQIEISA-N 286.357 0.013 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1C[C@@H]2CNC[C@@H](C2)C1 95093763 CIVODGXBAIIVHY-PHIMTYICSA-N 285.369 0.521 0 40 CCAB O=C(Nc1cnn([C@@H]2CCOC2)c1)c1ccc(=O)[nH]c1 96122992 KBFHLWCTTBQZKX-LLVKDONJSA-N 274.280 0.785 0 40 CCAB C[C@H]1CN(C[C@@H](O)Cn2cccn2)C[C@@H](C)[S@]1=O 331167673 MXIQAVGDZRMVML-QPSSLKIMSA-N 271.386 0.085 0 40 CCAB CN1CCN(C[C@H](O)CN(C)c2ccncc2Cl)CC1 97104691 LVSGVUBGLBCNFZ-GFCCVEGCSA-N 298.818 0.780 0 40 CCAB COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1 96186222 MEUXUPHFHGKVSS-ZIAGYGMSSA-N 292.383 0.632 0 40 CCAB Cc1ccncc1NC(=O)C(=O)NC[C@@H](C)N(C)C1CC1 96410754 NNQCYHFYNCHFOA-LLVKDONJSA-N 290.367 0.927 0 40 CCAB CC(=O)N[C@H]1CC[C@H](N(CC(=O)O)C2CC2)CC1 242723135 YEDOAKMDGPXLAG-XYPYZODXSA-N 254.330 0.983 0 40 CCAB c1cnc(CN2CCO[C@@H](c3cnccn3)C2)cn1 257246056 ISGIIDRBKHHGMD-CYBMUJFWSA-N 257.297 0.840 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(CCc2ccccc2)C1 257319617 VTHGXQFGYNGVKX-HNNXBMFYSA-N 275.396 0.839 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cncnc1 257320794 VYSBBYUGSBEEHW-LLVKDONJSA-N 273.296 0.722 0 40 CCAB CN(C)Cc1nccnc1C1CCN(CCO)CC1 257321703 WCUXVOWUJXSBCM-UHFFFAOYSA-N 264.373 0.710 0 40 CCAB CC1(C(N)=O)CCN(C(=O)c2cncs2)CC1 257213870 CJKGGMXGHDKSJA-UHFFFAOYSA-N 253.327 0.871 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H]2[C@H](Cn3cccn3)CC[C@@H]21 253490476 IVDSREPZQQNFEC-RWMBFGLXSA-N 299.396 0.712 0 40 CCAB Cn1nc(NCc2ccnn2C(F)F)cc1C(N)=O 256050980 HGSAIRCNCLNPLN-UHFFFAOYSA-N 270.243 0.723 0 40 CCAB CNC(=O)C[C@H]1CN(C(=O)C(C)C)Cc2ccnn21 575406787 TUHUJJLOTIZPHG-NSHDSACASA-N 264.329 0.559 0 40 CCAB O=C(c1ccnnc1)N1CC[C@]2(CCCO2)C(=O)C1 585289975 YKINTKKFUDEICD-CYBMUJFWSA-N 261.281 0.441 0 40 CCAB CCN(CC)CCCNC(=O)c1cc(N)nn1C 685936738 USLSAVIIQWFEGT-UHFFFAOYSA-N 253.350 0.464 0 40 CCAB CO[C@H](C)C(=O)NCCc1n[nH]c(=S)n1C1CC1 67079707 UHRGUXIZZLNTAO-SSDOTTSWSA-N 270.358 0.969 0 40 CCAB O=C(Cc1ccccc1F)N1CCN(CCO)CC1 35107347 UDVYBYRRZGKXOJ-UHFFFAOYSA-N 266.316 0.505 0 40 CCAB CCOc1ccc(CC(=O)NCCNC(C)=O)cc1 40160832 FHDSKSZGGCSWPL-UHFFFAOYSA-N 264.325 0.880 0 40 CCAB O=C(NCc1nnc2n1CCC2)[C@H]1Cc2ccccc2O1 40489875 MYUSBXIEHHVORX-GFCCVEGCSA-N 284.319 0.844 0 40 CCAB CC(C)(C)NC(=O)N1CCC[C@H]1CS(N)(=O)=O 95942736 FGPKVIJFJKBEMJ-QMMMGPOBSA-N 263.363 0.247 0 40 CCAB COCCNC(=O)c1cnc2sccn2c1=O 20767402 PKAYRVPQYOVQQG-UHFFFAOYSA-N 253.283 0.132 0 40 CCAB O=C(O)Cc1nonc1NCn1nnc2ccccc21 5605106 YNBITVYUGVJHPZ-UHFFFAOYSA-N 274.240 0.511 0 40 CCAB Nc1nc(O)c2nc(-c3ccccc3)c[n+]([O-])c2n1 17061834 KHYWGMOSJUAKCR-UHFFFAOYSA-N 255.237 0.613 0 40 CCAB Cc1cc(C)n(CCNC(=O)[C@H](C)n2cncn2)n1 19574245 MIFDREDTOKBYNF-NSHDSACASA-N 262.317 0.469 0 40 CCAB C[C@H](OCc1ccccc1)C(=O)N1CCN(CCO)CC1 35233890 XUJICKQSPSCSNM-AWEZNQCLSA-N 292.379 0.728 0 40 CCAB CNC(=O)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1 8168561 RTEBVDSWXFYDIM-UHFFFAOYSA-N 296.270 0.730 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)C3CCC3)C[C@@H]21 2037984266 VUEFSSJZCKDCLV-RYUDHWBXSA-N 266.341 0.492 0 40 CCAB O=C(NCc1ccncc1)c1ccccc1-n1cnnn1 20426759 ADXNAKUVTPMRIN-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB Cc1ccc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)o1 2055759382 RTDQAVYMOZDEIA-WDEREUQCSA-N 298.364 0.694 0 40 CCAB CC(=O)Nc1nnc(CCN2CCOCC2)s1 22145458 HNJIQDVJDWDTKY-UHFFFAOYSA-N 256.331 0.371 0 40 CCAB NNc1ccc(S(=O)(=O)NC2CCCC2)cn1 20282921 RYYWCZJCUNZWCF-UHFFFAOYSA-N 256.331 0.588 0 40 CCAB O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCCC1 40476719 YWWOWIYFADADGF-UHFFFAOYSA-N 273.292 0.312 0 40 CCAB CCCCNC(=O)CN1CCN(c2cnccn2)CC1 40462774 GRQJROZKFQKJNA-UHFFFAOYSA-N 277.372 0.515 0 40 CCAB CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@H]1C[C@H](O)CN1 40833725 LHCBSTUXTFXFJA-QJPTWQEYSA-N 292.335 0.008 0 40 CCAB O=C(CN1CCOCC1)Nc1cccc2nonc12 32578584 DEKHDQFWZWGPRX-UHFFFAOYSA-N 262.269 0.494 0 40 CCAB Cn1ccnc1SCc1cc(=O)n2nc(N)[nH]c2n1 103637393 ATQMTLJFHBJFTJ-UHFFFAOYSA-N 277.313 0.026 0 40 CCAB COC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1 81996 TVOKVGPWXSLFCX-UHFFFAOYSA-N 294.292 0.626 0 40 CCAB CCNC(=O)CNC(=O)c1csc(-c2cnccn2)n1 77174890 VRZNSXRRTGOPMC-UHFFFAOYSA-N 291.336 0.466 0 40 CCAB CCCNC(=O)CN(C)[C@@H](C(N)=O)c1ccccc1 25316585 KDLZDFZTWRHHKU-CYBMUJFWSA-N 263.341 0.671 0 40 CCAB CC(=O)NCC(=O)Nc1ccc(-c2nc[nH]n2)cc1 95398253 FHZCNVGYVVKWJY-UHFFFAOYSA-N 259.269 0.546 0 40 CCAB O=C(CSCc1ccccc1)Nc1cc(=O)[nH]c(=O)[nH]1 2711322 OURDAVITEFAGOQ-UHFFFAOYSA-N 291.332 0.935 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@@H](C)N2CCOCC2)cc1 24682088 GBBZRGSQNHOXEO-CYBMUJFWSA-N 298.408 0.994 0 40 CCAB Cc1cc(C(=O)NCCn2ncc3c2c(C)nn3C)on1 57279809 UNYQYDFDVIPRLO-UHFFFAOYSA-N 288.311 0.805 0 40 CCAB COCC(=O)Nc1c(C)nc2scc(C)n2c1=O 8931776 KNYZLQUUEDVRSC-UHFFFAOYSA-N 267.310 0.958 0 40 CCAB O=C(c1cccc(F)c1F)N1CCN(CCO)CC1 54204623 PXZOPGOIUWJCEZ-UHFFFAOYSA-N 270.279 0.715 0 40 CCAB C[S@@]1(=O)=NC(=O)[C@@H](N2C(=O)c3ccccc3C2=O)CC1 104246637 WTSOYGJVWCXAJC-FVINQWEUSA-N 292.316 0.679 0 40 CCAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 44936243 GICYDRHMCCUOQP-MRVPVSSYSA-N 285.321 0.465 0 40 CCAB COCC[C@@H](NC(=O)COc1ccc(C)c(C)c1)C(N)=O 95463326 SUJWGGBVGNNSOL-CYBMUJFWSA-N 294.351 0.689 0 40 CCAB COC(=O)c1cccn1C1CCN([C@@H](C)C(N)=O)CC1 58390658 GMKUHAKTALPFAB-JTQLQIEISA-N 279.340 0.785 0 40 CCAB CCc1nnsc1C(=O)N(C)Cc1nnc2n1CCC2 48366667 XRBXXSOECQAPBC-UHFFFAOYSA-N 292.368 0.910 0 40 CCAB CCCNC(=O)[C@H](C)N1CCN(C(=O)c2ccoc2)CC1 45782854 YKVDNGRQILBBHS-LBPRGKRZSA-N 293.367 0.952 0 40 CCAB O=C(CCN1C(=O)CCC1=O)NCc1ccco1 11637737 ZRBPROACKADIGD-UHFFFAOYSA-N 250.254 0.435 0 40 CCAB CCn1cnnc1CNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 60583714 FUEYHZXEMCBNLH-LLVKDONJSA-N 291.355 0.173 0 40 CCAB Cn1nc(CC(=O)N2CCC2)c2ccccc2c1=O 12914216 RUYFITOGQKTLIX-UHFFFAOYSA-N 257.293 0.708 0 40 CCAB COC(=O)c1sc(S(N)(=O)=O)c(C(=O)OC)c1C 12970877 DWCMEZSUSYUHEG-UHFFFAOYSA-N 293.322 0.277 0 40 CCAB COc1ccc(C(=O)N2CCCS2(=O)=O)cc1OC 48762752 YUXIPXARMGQZQW-UHFFFAOYSA-N 285.321 0.880 0 40 CCAB C[C@@H](CCc1ccccc1)NC(=O)c1n[nH]c(=O)[nH]1 48723083 VRGRVWOOZORYNI-VIFPVBQESA-N 260.297 0.849 0 40 CCAB O=C(NCCNC(=O)c1ccco1)c1cnccn1 9227281 DOEIBSDCTVQJNU-UHFFFAOYSA-N 260.253 0.229 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)O 4218475 WIHCNDLCRKFZTR-MRVPVSSYSA-N 274.298 0.529 0 40 CCAB COc1ccc(S(=O)(=O)NCCC(=O)O)cc1OC 5234355 PAAMXIJQFGQXJN-UHFFFAOYSA-N 289.309 0.457 0 40 CCAB CCOc1ncnc2c1CN(c1ccc3nnnn3n1)CC2 65463548 ZQVLJVLCVOTOEM-UHFFFAOYSA-N 298.310 0.271 0 40 CCAB Cc1nc(S(=O)(=O)N[C@@H]2CNCC[C@H]2C)cn1C 71413196 JPDXVZQWTOIAIS-PSASIEDQSA-N 272.374 0.005 0 40 CCAB O=C(COc1ccccc1P(=O)(O)O)N1CCCC1 9304525 SFLNTZPUHGDQBT-UHFFFAOYSA-N 285.236 0.491 0 40 CCAB CN(C)c1ccc(NC(=O)C(=O)NCCCCCO)cc1 170389745 QGDOVLNUGONFJT-UHFFFAOYSA-N 293.367 0.970 0 40 CCAB Cn1nnnc1SCC(=O)NCCc1cccs1 7757666 MJRNQPLOQZJDDZ-UHFFFAOYSA-N 283.382 0.723 0 40 CCAB CCn1nccc1[C@@H]1C(C(N)=O)=C(C)Nc2ncnn21 17007144 VZZLOZDLVGIAJO-SNVBAGLBSA-N 273.300 0.269 0 40 CCAB C[C@@H](CC(=O)NC(C(N)=O)C(N)=O)C1CCCCC1 69451814 YIOGOKWKBNYRPA-QMMMGPOBSA-N 269.345 0.048 0 40 CCAB OCCN1CCC(CNC[C@H]2CCCCO2)CC1 69590263 UBYYYYUBSHUDBV-CQSZACIVSA-N 256.390 0.849 0 40 CCAB CC(C)(C)NC(=O)NC(=O)CSCCS(C)(=O)=O 69696472 MGSPRNRYHSMXTA-UHFFFAOYSA-N 296.414 0.389 0 40 CCAB NC(=O)c1nc(-c2ccccc2)oc1S(N)(=O)=O 98086569 YWQMLOFVUXQOEX-UHFFFAOYSA-N 267.266 0.088 0 40 CCAB C[C@H]1CN(C(=O)[C@@H](C)N2CCn3ccnc3C2)C[C@@H](C)O1 97201657 HOPCINRXSASOKR-FRRDWIJNSA-N 292.383 0.723 0 40 CCAB CCCCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 9995895 BKKSPWMPXQVSPH-UHFFFAOYSA-N 275.308 0.606 0 40 CCAB Cc1ccc(-c2nnc(NC(=O)c3ccc(=O)[nH]n3)[nH]2)o1 89656127 GGWUCXUPAMLNKK-UHFFFAOYSA-N 286.251 0.709 0 40 CCAB Cc1ccc(OCCC(=O)N[C@H]2CCC(=O)NC2=O)cc1 89754232 WYQQUZKGFKAOJH-LBPRGKRZSA-N 290.319 0.685 0 40 CCAB COc1ccc(CNCCNC[C@@H](C)O)c(OC)c1OC 22076186 VHWMHVOLUBGUSQ-LLVKDONJSA-N 298.383 0.772 0 40 CCAB COC(=O)COc1ccccc1/C=C1/NC(=O)N(C)C1=O 409191454 HWSKHIBVAQWIOI-JXMROGBWSA-N 290.275 0.761 0 40 CCAB Cn1ccnc1CN1CC(c2nn(C)c3nccnc23)C1 72385847 WXWYSTJIUSVXEQ-UHFFFAOYSA-N 283.339 0.696 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 218368469 USRFBBREVMITDA-QWHCGFSZSA-N 284.377 0.730 0 40 CCAB Cn1ncc(C(=O)N2CCC[C@@H]2C(=O)O)c1-n1cccc1 37434994 MNXHBHXTOVEDOE-LLVKDONJSA-N 288.307 0.900 0 40 CCAB O=C(O)[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218002500 GATLREUHYQAQBE-ONGXEEELSA-N 290.724 0.949 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](CO)[C@@H]1c1ccc2c(c1)OCO2 218135741 VWTSPLBFTNYQJR-UWJYBYFXSA-N 270.306 0.534 0 40 CCAB CC[C@]1(C)CN(C(=O)N[C@@H](C)Cn2cncn2)CCO1 195574777 BBDZBOLIYFBFQZ-WCQYABFASA-N 281.360 0.877 0 40 CCAB CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O 146755230 KDAHZWKHYACWHQ-ZWKOPEQDSA-N 276.336 0.964 0 40 CCAB biogenic,in-vitro N[C@H](Cc1ccccc1)c1n[nH]c(Cn2cncn2)n1 95534863 NNHFYSQNJRZFBF-LLVKDONJSA-N 269.312 0.687 0 40 CCAB CCCCCNC(=O)CN(C)C[C@H]1CCS(=O)(=O)C1 96420077 IVBPQNJIKHYXMQ-GFCCVEGCSA-N 290.429 0.659 0 40 CCAB CO[C@H]1CCN(C(=O)CNC(C)=O)[C@H]1Cc1ccncc1 96200751 AXOUGMMXMYKFKK-KBPBESRZSA-N 291.351 0.376 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)Cc1ccc(F)cc1F 95067557 UXYHHIFZLPFOQQ-NEPJUHHUSA-N 270.279 0.610 0 40 CCAB CC(=O)N1CCO[C@@H]2CCN(Cc3cncn3C)CC[C@H]21 96082301 ZBRCCLLBAJNSRH-HUUCEWRRSA-N 292.383 0.632 0 40 CCAB CN(C)C(=O)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 96053665 YOXOGWWYHIINNQ-ONGXEEELSA-N 275.312 0.053 0 40 CCAB Cc1cn[nH]c1C[C@H]1CCCN(S(=O)(=O)N(C)C)C1 257202115 AKNQJKUIULDNQV-LLVKDONJSA-N 286.401 0.779 0 40 CCAB Cc1ccnc([C@H]2CN(C(=O)CN(C)C)CCO2)n1 257300303 RTUCEJAFDRDQPN-LLVKDONJSA-N 264.329 0.247 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)CO 252516872 XMJWYDCUERUNGV-GMTAPVOTSA-N 259.302 0.026 0 40 CCAB COC(=O)[C@@H](C)N(C)CCN1CCOC(C)(C)C1 390835514 PAXOKTLYVCNNLU-LLVKDONJSA-N 258.362 0.591 0 40 CCAB C[C@H](SCCN1C(=O)c2ccccc2C1=O)C(N)=O 48674945 NFYLNPTZFHNDDB-QMMMGPOBSA-N 278.333 0.890 0 40 CCAB COc1cccc(CC(=O)NCC(=O)N(C)C)c1 23747295 LKGZCMDXEQXRGV-UHFFFAOYSA-N 250.298 0.442 0 40 CCAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@@H](O)C(=O)[C@@H]1CO 195508243 MPOXQBRZHHNMER-GHYFIWSVSA-N 254.326 0.818 0 40 CCAB biogenic,in-vitro COCCN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O 84597349 QFJQGLBWGDNZIY-GFCCVEGCSA-N 255.318 0.038 0 40 CCAB COCCCNC(=O)c1c(O)nc2sccn2c1=O 16689989 KBLLLRQTSLTCFK-UHFFFAOYSA-N 283.309 0.228 0 40 CCAB O=C(CSc1nc2ccccc2[nH]1)NCCO 13219723 FFSHSAVQEZMZGY-UHFFFAOYSA-N 251.311 0.764 0 40 CCAB CCOCCCNC(=O)Cc1c(C)nc(C)[nH]c1=O 19937490 FPKIXMIAENMFLS-UHFFFAOYSA-N 267.329 0.472 0 40 CCAB CN1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 22467737 JIKWHLHWBFHJBK-ZDUSSCGKSA-N 268.332 0.813 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1cc(Cl)ccc1F 12995127 VIMWXNRNVMZYAK-UHFFFAOYSA-N 297.673 0.968 0 40 CCAB Cc1cc(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)no1 14181259 CDWLTDOGVZRYLT-SECBINFHSA-N 287.341 0.040 0 40 CCAB CC(C)CCC[C@@H](C)N[C@H]1CS(=O)(=O)C[C@@H]1O 40266979 FWFJBLFSYAHYQY-WOPDTQHZSA-N 263.403 0.949 0 40 CCAB COCC(=O)N1CCO[C@@]2(CCCCN(C(C)C)C2=O)C1 2037984079 PLAGPHQNTBCPHA-HNNXBMFYSA-N 298.383 0.651 0 40 CCAB COc1cnc(O[C@@H]2CCN(Cc3nc(C)no3)C2)nc1 2087130533 BEKFEQFPSNSDPA-SNVBAGLBSA-N 291.311 0.830 0 40 CCAB CN1CCO[C@H](CN2C(=O)c3ccccc3C2=O)C1 76556598 NHZJDZJAYXRLKH-JTQLQIEISA-N 260.293 0.613 0 40 CCAB COc1cccc(COCC(=O)N2CCNC(=O)C2)c1 40529628 PPNTWZUUQNGVBC-UHFFFAOYSA-N 278.308 0.170 0 40 CCAB O=C(Cn1nnc(-c2ccco2)n1)NC1CCCC1 32769810 QQOMIEOMEBGERG-UHFFFAOYSA-N 261.285 0.992 0 40 CCAB O=C(NCCNc1ncccn1)c1ccc[nH]c1=O 32913521 ZAIFTLXFYLHGEJ-UHFFFAOYSA-N 259.269 0.007 0 40 CCAB O=C(O)C[C@@H]1CCCN1C(=O)CN1CCCCCC1=O 42144811 OQXNGYYCBZCRGL-NSHDSACASA-N 282.340 0.855 0 40 CCAB Cc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)o1 417249 GXLPQYIXWBFPES-UHFFFAOYSA-N 277.284 0.100 0 40 CCAB c1nc(N2CCC[C@H](c3nc[nH]n3)C2)c2cn[nH]c2n1 79015472 ULLYSWSDVODMHN-QMMMGPOBSA-N 270.300 0.855 0 40 CCAB O=C1NC[C@@H]2CN(Cc3ccc(Cl)cc3)CCN2C1=O 79023230 PQFFPVDEXMBXBG-GFCCVEGCSA-N 293.754 0.483 0 40 CCAB O=C(NN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O)c1ccco1 2108496 WKNYOIBBAPBOIF-OXMRFTEPSA-N 276.248 0.087 0 40 CCAB CN(C)CCCNC(=O)c1cc2c([nH]c1=O)CCC2 62001424 BKLDHKHXDCPRCZ-UHFFFAOYSA-N 263.341 0.545 0 40 CCAB biogenic COc1ccccc1S(=O)(=O)N[C@H](C)c1nncn1C 56069306 ZUQDQJPVXRFJMZ-SECBINFHSA-N 296.352 0.863 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@H]2CCC[C@@H]21 107584389 DRKHIDABFTZDAI-NEPJUHHUSA-N 274.386 0.828 0 40 CCAB Cn1ncnc1NC(=O)NC[C@@](C)(O)c1ccco1 95977087 LURJJZNCYXPHQP-LLVKDONJSA-N 265.273 0.437 0 40 CCAB Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)n(C)n1 86111764 CRJIJZZOKPLFMQ-SECBINFHSA-N 251.286 0.808 0 40 CCAB CC(C)c1nn(C)c(N(C)C)c1CNCCn1cncn1 58416354 JJNZUVIOGDXSHM-UHFFFAOYSA-N 291.403 0.991 0 40 CCAB CN(C)S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 101344082 OLLZKQDUKMRDKS-WDEREUQCSA-N 297.380 0.074 0 40 CCAB COC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 3461384 LGJKYWKTXBBOQN-AWEZNQCLSA-N 276.292 0.935 0 40 CCAB CCN1C[C@@H](C(=O)N(C)Cc2cnn(C)c2)CC1=O 46394436 SKGABOVILCKOTC-NSHDSACASA-N 264.329 0.247 0 40 CCAB CCC(=O)N1CCN(c2ncnc3c(C)nn(C)c23)CC1 28557374 JQMULFRRZXAXPR-UHFFFAOYSA-N 288.355 0.730 0 40 CCAB CCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 4044122 NDFHHBIZCGCWAK-ORXSELOVSA-N 251.282 0.653 0 40 CCAB biogenic CN1CCN(C(=O)c2cc3c([nH]c2=O)CCCC3)CC1 49551771 AXDUCWQALLQRBX-UHFFFAOYSA-N 275.352 0.641 0 40 CCAB Cn1c(=O)[nH]c2nnc(-c3cccc(Cl)c3)nc2c1=O 13855767 NXKVRGPUMATYBW-UHFFFAOYSA-N 289.682 0.732 0 40 CCAB Cc1cc(C)cc(OC[C@H](O)CN2C(=O)CN(C)C2=O)c1 65592690 YCJFMZAMNAEQSC-GFCCVEGCSA-N 292.335 0.937 0 40 CCAB CC(C)NC(=O)CN(C)CN1C(=O)CC2(CCCC2)C1=O 14187688 QBQSGZMTVRKBTM-UHFFFAOYSA-N 295.383 0.720 0 40 CCAB CC(C)N1C(=O)C(=O)N(CC(=O)NCc2ccco2)C1=O 6436012 JWIIWKADJHAINV-UHFFFAOYSA-N 293.279 0.095 0 40 CCAB CN(CC1CC1)C(=O)CN1CCNC(=O)C1(C)C 66528504 SOTKYDCHLAPQIJ-UHFFFAOYSA-N 253.346 0.065 0 40 CCAB COCC(=O)N[C@@H]1CC(=O)N(CC2CCCCC2)C1 15074840 RVJVTYKLYKKMJR-GFCCVEGCSA-N 268.357 0.930 0 40 CCAB Cn1cc(Cl)cc1C(=O)N1CCO[C@@H](CC(=O)O)C1 91292895 GCPJZZIXPPPOOK-VIFPVBQESA-N 286.715 0.994 0 40 CCAB C[C@@H]([C@@H](C)NCC(=O)NC1CCOCC1)n1cccn1 69774068 BWHICAGTQZHYDO-NEPJUHHUSA-N 280.372 0.717 0 40 CCAB CCCc1nc(CN2CCO[C@H](Cn3cncn3)C2)no1 69979550 AHRULMDQSZLZQD-NSHDSACASA-N 292.343 0.515 0 40 CCAB CC(C)Cn1cc(C(=O)OC[C@H]2CNC(=O)C2)cn1 97081489 BBMJNRVGBYAWAD-SNVBAGLBSA-N 265.313 0.832 0 40 CCAB COc1ccc(Cl)cc1CN(C)C(=O)CNC(N)=O 8987222 PYKROPAMFYHRCT-UHFFFAOYSA-N 285.731 0.975 0 40 CCAB C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N1CCCCC1 72282369 GQXARVLWXCJMGI-CHWSQXEVSA-N 287.429 0.886 0 40 CCAB O=S(=O)(c1c[nH]cn1)N1CCC[C@H](Cn2cncn2)C1 95994985 HTGBHOOBGSPRJJ-SNVBAGLBSA-N 296.356 0.102 0 40 CCAB CC(C)N(C)CC(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 84575470 AVXWZSVKESGODD-KGLIPLIRSA-N 283.416 0.384 0 40 CCAB CCc1ccc(OCC(=O)N2CCOC[C@H]2C(=O)O)cc1 88374722 QXYPSCMOWVOVQP-ZDUSSCGKSA-N 293.319 0.940 0 40 CCAB COCCNS(=O)(=O)c1ccccc1C(=O)O 75824347 BOHYOWNVHZXDMW-UHFFFAOYSA-N 259.283 0.310 0 40 CCAB CNC(=O)C1CCN([C@@H](CN)C(F)(F)F)CC1 37169672 UQOZCWMYJDLFFN-QMMMGPOBSA-N 253.268 0.334 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1C 408622365 NIBDFCUSRXBWKQ-UHFFFAOYSA-N 298.364 0.974 0 40 CCAB CC(C)Oc1ccc2nnc(CCC(=O)O)n2n1 79124156 XLHJVGFSFHWRHY-UHFFFAOYSA-N 250.258 0.929 0 40 CCAB COc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 218073780 HIRMSIAHMJIOFI-RYUDHWBXSA-N 286.349 0.177 0 40 CCAB C[C@@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCN1 79440409 ASDQRKGSTWIUQG-SNVBAGLBSA-N 262.309 0.892 0 40 CCAB CCCc1cc(CNC(=O)Cn2cccnc2=O)on1 72389668 OHABCRVEHLLWLF-UHFFFAOYSA-N 276.296 0.500 0 40 CCAB CC(=O)N1CCN(CC(N)=O)C[C@H]1c1ccccc1 72366598 NJIFEYGSXWNHHY-ZDUSSCGKSA-N 261.325 0.377 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(Nc3ccccc3)[C@H]2C1 217420068 YOPZKCJVLLCNBF-UWVGGRQHSA-N 283.378 0.369 0 40 CCAB NC(=O)[C@@H]1CC(c2cnc(N3CCCCC3)nc2)=NO1 226081002 KUADKJPSBNEETR-NSHDSACASA-N 275.312 0.445 0 40 CCAB Cc1cnn(CCCNC(=O)C[C@@H]2CSCCN2)c1 195544090 GYQIHGDPFVHAGT-GFCCVEGCSA-N 282.413 0.793 0 40 CCAB C[C@H](NC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O)[C@@H]1CCCO1 225708245 UJGOJRKBMOWWKF-WUFAPUTGSA-N 281.308 0.324 0 40 CCAB CC[C@H](C)N(CC(=O)OC)S(=O)(=O)N(C)C 225584209 PXUKDTKZXYDIPG-QMMMGPOBSA-N 252.336 0.066 0 40 CCAB Cn1cccc1C(=O)N[C@@H]1CCc2n[nH]c(=O)cc2C1 225786563 UJQSZOJUMDCXOW-SNVBAGLBSA-N 272.308 0.396 0 40 CCAB COCC(=O)NC[C@@H]1CCC[C@]2(CCN(C(C)=O)C2)O1 96208734 NGOQUISGCAQXKJ-GXTWGEPZSA-N 284.356 0.309 0 40 CCAB NCCn1ccn(Cc2ccccc2F)c(=O)c1=O 96517319 KHNBSFXQHFCVJQ-UHFFFAOYSA-N 263.272 0.156 0 40 CCAB N[C@@H]1CCN(c2nccn(Cc3ccccc3F)c2=O)C1 96530605 IPZBUGAHGRGZAQ-GFCCVEGCSA-N 288.326 0.968 0 40 CCAB N[C@@H](Cc1cncn1C(=O)c1ccccc1)C(=O)O 96319128 JKNULIFVASCYFP-NSHDSACASA-N 259.265 0.526 0 40 CCAB COc1cc(N2CCC3(CC2)CN(C)C(=O)CO3)ncn1 96201343 QOCUBAKAIYKHPH-UHFFFAOYSA-N 292.339 0.313 0 40 CCAB COC[C@]1(CN)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 242687951 VAVRQHQMYBAXIR-JHJVBQTASA-N 287.356 0.928 0 40 CCAB CS(=O)(=O)NCC[C@@H]1CN(CC2CC2)Cc2cncn21 247551636 WBAIKEMEKKQEQG-GFCCVEGCSA-N 298.412 0.589 0 40 CCAB CC(C)n1cc(CN2CC3(C[C@@H](CO)CN3C)C2)cn1 585093904 ONMBEPONQGTXDZ-CYBMUJFWSA-N 278.400 0.962 0 40 CCAB CS[C@H](CO)[C@@H](C)NC(=O)NCC(F)(F)F 95960808 YAFMXAFHQDWFKF-PHDIDXHHSA-N 260.281 0.960 0 40 CCAB O=S(=O)(NC1CCN(C[C@@H]2CCCO2)CC1)C1CC1 742296831 RVRSAPCHFLLUEN-LBPRGKRZSA-N 288.413 0.712 0 40 CCAB Clc1ccccc1CNC12CN3CN(CN(C3)C1)C2 19326333 VAOPWKFOVCCRMX-UHFFFAOYSA-N 278.787 0.988 0 40 CCAB Cc1nn(CC(=O)NCc2nccn2C)c(C)c1C 19556664 LNPIRLGUEVNDPZ-UHFFFAOYSA-N 261.329 0.858 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCC[C@@]2(C)C(=O)N(C)C)n1 19746763 GSWPQBKQYMPZSV-HNNXBMFYSA-N 292.383 0.969 0 40 CCAB Cc1ccc(CNC(=O)CNC(=O)c2ccco2)n1C 23575520 GCIDGVXCKRKWNP-UHFFFAOYSA-N 275.308 0.973 0 40 CCAB COCCNC(=O)NC(=O)CN(CC(C)C)C1CC1 27110387 BOPKNTUBNQPZOD-UHFFFAOYSA-N 271.361 0.579 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1n[nH]c2ccccc12 2037740460 GOISIENWEBWRQI-NQBHXWOUSA-N 275.308 0.567 0 40 CCAB CC(C)C(=O)N1CCO[C@@]2(CCCCN(C)C2=O)C1 2037983810 GYDLMWSUIVIHQD-AWEZNQCLSA-N 268.357 0.882 0 40 CCAB CC(C)(C)OC(=O)N1CCNC[C@H](OCC(=O)O)C1 1565504989 MCVUAFOGMMXPSY-VIFPVBQESA-N 274.317 0.297 0 40 CCAB Cn1c2c(c(=O)n(C)c1=O)CN(C1CCCC1)CN2 544463 ZZZDOWYROHPYBD-UHFFFAOYSA-N 264.329 0.212 0 40 CCAB COc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3C)cc1 6668339 HLHXWPNCUXQIKX-UHFFFAOYSA-N 299.290 0.098 0 40 CCAB CSCC[C@H]1NC(=O)N(C[C@@H]2CCCO2)C1=O 16021231 UQBZXNQCLQNVGE-DTWKUNHWSA-N 258.343 0.839 0 40 CCAB CN1CCN(C(=O)N2CC[C@@H](OCC3CC3)C2)CC1 575414449 NJWLDZHFOJFQDY-CYBMUJFWSA-N 267.373 0.855 0 40 CCAB Cc1csc(NC(=O)NCCN2C(=O)COC2=O)n1 575616930 QUGQSFJJKKVSHA-UHFFFAOYSA-N 284.297 0.552 0 40 CCAB CC(=O)OCC(=O)NC[C@H](OCCO)c1ccsc1 575620798 MALYJOKCJYKLSP-NSHDSACASA-N 287.337 0.477 0 40 CCAB COCCCNC(=O)c1ccc(-n2cnnn2)c(C)c1 40510362 ILLQHDOSJYGLCS-UHFFFAOYSA-N 275.312 0.737 0 40 CCAB CC(=O)N[C@H](CC(=O)NS(C)(=O)=O)c1ccc(C)cc1 40543851 FUDRMKHCZKJSJE-GFCCVEGCSA-N 298.364 0.638 0 40 CCAB CN(C)c1cc(CNC(=O)c2cnccn2)ccn1 32830792 XCJAOYVMJNYIJS-UHFFFAOYSA-N 257.297 0.868 0 40 CCAB C[C@H](O)CN(C[C@@H](C)O)C(=O)Cc1ccccc1 41320933 YBADQXMITPFHSZ-TXEJJXNPSA-N 251.326 0.819 0 40 CCAB Cc1cc(C(=O)NC[C@@H]2CCOC2)ccc1-n1cnnn1 41366741 VSSXMDUVIHBMLW-NSHDSACASA-N 287.323 0.737 0 40 CCAB Cn1c(=O)c2ncn(Cc3ccccc3)c2n(C)c1=O 1593064 YDBNSPHLNAWFNB-UHFFFAOYSA-N 270.292 0.482 0 40 CCAB CCN1C(=O)C(=O)N(CC(=O)c2cccn2C)C1=O 23869304 ZMTIDGWWAVZMFG-UHFFFAOYSA-N 263.253 0.019 0 40 CCAB CC[C@H](CO)NC[C@@H](O)COc1ccccc1C(C)=O 2701410 XTIQEWDLEXPPDR-CHWSQXEVSA-N 281.352 0.989 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@@H](C)[C@H]1CCCO1 105650603 CBVWDSPOWUBZOE-VHSXEESVSA-N 250.364 0.729 0 40 CCAB NC(=O)CSC1=N[C@@H]2C=Cc3nsnc3[C@H]2N1 6613363 VUWFSIGZWLMWLZ-FBCQKBJTSA-N 267.339 0.152 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)NC[C@@H](C2CC2)N(C)C)C1 55719101 AGGPGOYFIKFZQQ-KGLIPLIRSA-N 281.400 0.701 0 40 CCAB NC(=O)c1ccc(NC(=O)CNC(=O)c2ccco2)cc1 8316335 CZCVZPHTWZPKIP-UHFFFAOYSA-N 287.275 0.747 0 40 CCAB CCN1CCN(c2nc3nc[nH]c(=O)c3s2)CC1 57352256 NCCLQSFOKNAVQK-UHFFFAOYSA-N 265.342 0.522 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)Nc1cccc(NC(C)=O)c1 10017476 LTEFIXUSNJAJGR-SECBINFHSA-N 293.323 0.735 0 40 CCAB CCCn1c(S[C@@H]2CCCCNC2=O)n[nH]c1=O 10124566 JIVHPGAWASAQCN-MRVPVSSYSA-N 270.358 0.742 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)OCC(F)(F)F 44979637 PUSDFCJDZUCMSQ-ZCFIWIBFSA-N 254.208 0.944 0 40 CCAB in-vitro Cc1nc(C)c(C(=O)N[C@@H]2CCCNC2=O)s1 50635625 FZBUTQVPGBTCSI-MRVPVSSYSA-N 253.327 0.768 0 40 CCAB Cc1cc2n(n1)C[C@H](CNC[C@H]1CCS(=O)(=O)C1)CN2 58341797 SAIIQTPOFRYFQY-VXGBXAGGSA-N 298.412 0.258 0 40 CCAB Cc1cc(C(=O)NCCC(=O)N2C[C@@H](C)O[C@H](C)C2)no1 58379580 WMDYTHFSMNZFIS-GHMZBOCLSA-N 295.339 0.739 0 40 CCAB CN(CC(=O)NC1CC1)C(=O)CCc1ccco1 48387601 ZRXZBVZBDTVEME-UHFFFAOYSA-N 250.298 0.949 0 40 CCAB CC[C@@H](C)NC(=O)Cn1cnc2ncccc2c1=O 12803701 QZRAJJKPRXQQGR-SECBINFHSA-N 260.297 0.706 0 40 CCAB OCC[C@@H]1CN(CCO)CCN1C1CCCCC1 20994546 ULZDGWBGRGQUSO-CQSZACIVSA-N 256.390 0.680 0 40 CCAB O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1 38058323 PDBBIZCVFPXQIS-UHFFFAOYSA-N 277.323 0.467 0 40 CCAB C[C@@H](CNC(=O)[C@@H]1CCC(=O)N1)N(C)c1ccccc1 60554257 WUJOIKTVSCGRRS-AAEUAGOBSA-N 275.352 0.906 0 40 CCAB CCCc1noc(CCC(=O)N2CCC[C@@H](C(N)=O)C2)n1 65422781 FFTSKCGZEUWVKH-SNVBAGLBSA-N 294.355 0.679 0 40 CCAB CN1CCO[C@@H](CNCc2ccc(S(C)(=O)=O)cc2)C1 65615057 XATRNRGXTHDJMI-ZDUSSCGKSA-N 298.408 0.510 0 40 CCAB COC(CNC(=O)C(=O)Nc1cccc(C)c1C)OC 4583743 SPRRWJHDJKHUEG-UHFFFAOYSA-N 280.324 0.977 0 40 CCAB CCCCCNC(=O)CSc1nc(N)nc(N)n1 7020755 GACSWKMAENGUCT-UHFFFAOYSA-N 270.362 0.435 0 40 CCAB CCO[C@H](CC)C(=O)N1CCN(C[C@@H](O)CC)CC1 71881765 WCGZDZSDRZXSRB-QWHCGFSZSA-N 272.389 0.717 0 40 CCAB CC(C)(C)N1C[C@@H](Nc2ccc3nnnn3n2)CC1=O 95406118 WBZMAWSVIVDHER-QMMMGPOBSA-N 275.316 0.331 0 40 CCAB CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 15940906 QFBKHJGMNPDRHQ-UHFFFAOYSA-N 290.319 0.762 0 40 CCAB CCCC(=O)N1CSC[C@@H]1C(=O)OCC(=O)OCC 71920428 JPUFGGOMWJHLBA-SECBINFHSA-N 289.353 0.794 0 40 CCAB Cc1cc(C)n(-c2cncc(N[C@H]3CCN(C)C3=O)n2)n1 71915206 CFHOROZFXGDJSK-NSHDSACASA-N 286.339 0.922 0 40 CCAB Cc1ccc(CNC(=O)CSc2n[nH]c(=O)n2C)cc1 69330232 WQTPKVWZQQIWOB-UHFFFAOYSA-N 292.364 0.825 0 40 CCAB Cn1nccc1CNc1ncnc(-n2cccn2)c1N 91428288 DBZLCOCYGNFQSM-UHFFFAOYSA-N 270.300 0.590 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H](n2cc(C(N)=O)c(N)n2)C1 72233651 HLQPSQGHJJZKKO-MRVPVSSYSA-N 295.343 0.746 0 40 CCAB O[C@@H](CN[C@@H]1CCc2ncnn2C1)COCc1ccco1 72253931 VVSWKOSEYWSNSH-NEPJUHHUSA-N 292.339 0.353 0 40 CCAB CC(C)(O)CNC(=O)C(=O)Nc1cc(F)c(F)c(F)c1 72295112 ZUDDNAYPRQTXMU-UHFFFAOYSA-N 290.241 0.930 0 40 CCAB COCCN(Cc1ccco1)S(=O)(=O)CCOC 72294009 KKEKYQQIRUOQJD-UHFFFAOYSA-N 277.342 0.704 0 40 CCAB CCN1CCn2c(nn(Cc3cccc(C)c3)c2=O)C1=O 98213015 XLWUHNDEQBXXIQ-UHFFFAOYSA-N 286.335 0.877 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)c1cc(F)ccc1F 88375734 SGMBVALDBIYGPT-SNVBAGLBSA-N 271.219 0.890 0 40 CCAB Cc1noc(C)c1CNC(=O)C1CCN(C(N)=O)CC1 95955384 CDKQNIXQCFODRF-UHFFFAOYSA-N 280.328 0.698 0 40 CCAB CN(C)C(=O)N1Cc2ccnn2[C@H](CN2CCCC2=O)C1 306124467 BQOXOXPDQVKMSF-GFCCVEGCSA-N 291.355 0.544 0 40 CCAB COc1ccccc1N1C(=O)O[C@H]2CS(=O)(=O)C[C@H]21 217365665 DOERWKXCKRHVMS-KOLCDFICSA-N 283.305 0.817 0 40 CCAB C[C@H](NC(=O)c1ccco1)C(=O)O[C@H](C)C(=O)NC1CC1 39222991 WKBFKPJXAJWIRV-DTWKUNHWSA-N 294.307 0.608 0 40 CCAB COC(=O)CC(=O)CCn1cnc2ccccc2c1=O 48623176 SAVVNPGJFRPQOB-UHFFFAOYSA-N 274.276 0.919 0 40 CCAB COc1ccc(CCN2CCN(CCO)CC2)cc1 49773793 WIYDFRIQZGRHEQ-UHFFFAOYSA-N 264.369 0.848 0 40 CCAB Cc1noc([C@]23COC[C@H]2CN(C2CCOCC2)C3)n1 96110050 UHNHEQRZKBYCIV-BXUZGUMPSA-N 279.340 0.757 0 40 CCAB Cc1ccc(CS(=O)(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)cc1 96081155 SBZUPGQACWNHHH-STQMWFEESA-N 294.376 0.788 0 40 CCAB O=C(c1ccncc1)N1CCOC2(CCNCC2)C1 96157235 LESFCYHTQQPDRQ-UHFFFAOYSA-N 261.325 0.676 0 40 CCAB COC1(CN2C(=O)[C@@H]3C[C@H](F)CN3C2=O)CCC1 348555414 OWXGPUYIJARITD-IUCAKERBSA-N 256.277 0.930 0 40 CCAB CC(=O)N1CCO[C@@](C)(C(=O)NCCCN2CCCC2)C1 257247587 IZPDKEWUYVCFAW-OAHLLOKOSA-N 297.399 0.226 0 40 CCAB CCc1nnsc1C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O 257263287 LPDQJNQSMNMCFZ-OPRDCNLKSA-N 285.369 0.447 0 40 CCAB CCOC(=O)[C@H](C)NC(=O)CNC(=O)CC(C)(C)C 63803513 YCDIMKYISRFXAM-VIFPVBQESA-N 272.345 0.607 0 40 CCAB Cn1cc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cn1 257339652 ZCQJEMZETZAFRU-AAEUAGOBSA-N 265.313 0.176 0 40 CCAB O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1cccc(F)c1O 257340514 ZGMDKAPULDQQDG-FXPVBKGRSA-N 255.245 0.145 0 40 CCAB Cn1cnc(S(=O)(=O)NCC[C@@H](O)c2ccoc2)c1 96026061 UVEIZNDMVNXRTL-SNVBAGLBSA-N 285.325 0.415 0 40 CCAB Nc1cn(CCF)nc1C(=O)NC[C@H]1CCCO1 685936288 ORLRFFQSNUNLRM-MRVPVSSYSA-N 256.281 0.344 0 40 CCAB COCCCNC(=O)CN1CCC[C@@H]1[C@H](O)C(F)(F)F 69592908 QWSYGSRHQHSUCU-KOLCDFICSA-N 298.305 0.527 0 40 CCAB CO[C@H](CNC(=O)N1CCNC1=O)c1ccco1 206862747 HYUYIEYNXFHFIS-SECBINFHSA-N 253.258 0.702 0 40 CCAB O=C(O)CCc1nc2ncc(CCCO)cn2n1 12399066 YHYOMXOTCGGZRH-UHFFFAOYSA-N 250.258 0.066 0 40 CCAB COCCNC(=O)CNC(=O)Oc1ccccc1 157776846 WIWRKIUNZTXLNS-UHFFFAOYSA-N 252.270 0.538 0 40 CCAB CCOC(=O)NC(=O)Cn1nnc2ccccc2c1=O 3617890 IBHSYKMJMFWBQX-UHFFFAOYSA-N 276.252 0.064 0 40 CCAB COCCN(CCOC)C(=O)[C@H]1CCc2[nH]cnc2C1 225508315 SUMKUWROSWXAOE-NSHDSACASA-N 281.356 0.636 0 40 CCAB CC(C)n1nnnc1CN[C@H]1CCCC[C@H]1C(N)=O 130806799 CQRAMWGGHZEJTC-ZJUUUORDSA-N 266.349 0.388 0 40 CCAB CC1(C)CC[C@@H](O)[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O 2048392582 NPYXJBVVNORPOT-XWKQNIGYSA-N 282.336 0.379 0 40 CCAB O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 1085883 ZSRXAQYHCCCOLS-KOLCDFICSA-N 251.307 0.837 0 40 CCAB CNC(=O)C(=O)NCc1ccc([C@H](O)c2ccco2)s1 206686649 KOVWPOHICBYMMO-LLVKDONJSA-N 294.332 0.785 0 40 CCAB O=c1ccc(C2CC2)nn1CC1CN([C@H]2CCC[C@H]2O)C1 585602732 NYRACYZRVLGELL-LSDHHAIUSA-N 289.379 0.966 0 40 CCAB C[C@H]1C[C@@H](C)CN(CCNC(=O)Cc2nonc2N)C1 19462562 ZJNZYUSBGRXQOL-AOOOYVTPSA-N 281.360 0.288 0 40 CCAB CNC(=O)c1ccc(S(=O)(=O)N[C@H](C)COC)cc1 40459585 OIEYYLNVMVERDV-SECBINFHSA-N 286.353 0.359 0 40 CCAB C[C@H](OCC(F)(F)F)C(=O)NCC(=O)N1CCCC1 40523609 JRVHFIZYJIUAAZ-QMMMGPOBSA-N 282.262 0.692 0 40 CCAB CS[C@H](C)C(=O)NCCNC(=O)c1ccco1 40523646 UKYZXAZPJGVLTD-MRVPVSSYSA-N 256.327 0.877 0 40 CCAB O=C1C[C@@H](C(=O)N2CCOCC2)c2ccccc2N1 32885572 NDTNJCFQXIPLHB-LLVKDONJSA-N 260.293 0.971 0 40 CCAB COc1cc2[nH]c3c(=O)n(N)cnc3c2cc1OC 535390 UNMHQPWRMJOTKU-UHFFFAOYSA-N 260.253 0.609 0 40 CCAB O[C@H]1CN(Cc2ccc(F)cc2F)C[C@@H]1N1CCOCC1 22920117 QZZFEXZUYJRJFF-GJZGRUSLSA-N 298.333 0.842 0 40 CCAB Cc1ccncc1NC(=O)[C@@H]1CCS(=O)(=O)C1 104452563 JPXXXQCSQOOGOL-SECBINFHSA-N 254.311 0.763 0 40 CCAB Cn1c(=O)c2c(nc(Nc3ccccc3)n2C)n(C)c1=O 195139 WPNLZMXRXPPHHH-UHFFFAOYSA-N 285.307 0.714 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nncn1N 415218 FJFMZKGUJAZDCT-BDAKNGLRSA-N 269.374 0.779 0 40 CCAB CC(=O)Nc1nnc(SCC(=O)NC2CC2)s1 1371499 HORAFHHMIXBSOL-UHFFFAOYSA-N 272.355 0.867 0 40 CCAB COC(=O)C(Cc1ccccc1C(N)=O)(OC)OC 1584333 JPFAFEHHCZOHPG-UHFFFAOYSA-N 267.281 0.490 0 40 CCAB C[C@H](CNC(=O)Cn1ccccc1=O)N1CCCC1 42508658 VYFFYHHZGSDLAM-GFCCVEGCSA-N 263.341 0.449 0 40 CCAB CCc1nnsc1C(=O)NCCc1nnc2n1CCC2 42502782 QDEIBAYMBPADNW-UHFFFAOYSA-N 292.368 0.611 0 40 CCAB CC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)C(C)(C)C)C1=O 23898083 NISRENXQUPRHAF-AWEZNQCLSA-N 298.339 0.865 0 40 CCAB CC(C)[C@H](NCC(=O)N1CCNC(=O)C1)c1ccccc1 24241713 HXMLCYRLOVOWMM-INIZCTEOSA-N 289.379 0.932 0 40 CCAB C[C@H]1CN(C(=O)[C@H](C)N2CCC(CO)CC2)C[C@@H](C)O1 106075269 RHTCJOKJALXMGX-XQQFMLRXSA-N 284.400 0.715 0 40 CCAB Cc1sc(C(N)=O)cc1S(=O)(=O)N1CCOCC1 6679780 KBAAYQAZRPNTBO-UHFFFAOYSA-N 290.366 0.176 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 100837124 ZIXZUJGRFYPACJ-MMROJZCPSA-N 279.292 0.032 0 40 CCAB CN1CCO[C@@H](CNC[C@@H](O)COCc2ccccc2)C1 106908562 PWUJDPFYISYCON-CVEARBPZSA-N 294.395 0.484 0 40 CCAB COCC(=O)OCC(=O)NCc1ccc(OC)c(OC)c1 3253085 MWFFEIAJSNQDGJ-UHFFFAOYSA-N 297.307 0.510 0 40 CCAB CCOC(=O)C1=C(CN2C[C@@H](C)O[C@H](C)C2)NC(=O)NC1 25784867 KLDXLVKUNAKKHP-NXEZZACHSA-N 297.355 0.226 0 40 CCAB O=C(O)[C@H]1CN(C(=O)Cc2ccsc2)CCO1 43700789 VXCNBYOABBRNGZ-SECBINFHSA-N 255.295 0.603 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)CCN1C(=O)CCC1=O 35162831 BIKAVGPAUYGFCG-JTQLQIEISA-N 298.339 0.229 0 40 CCAB NC(=O)NC(=O)CCSc1nncn1Cc1ccco1 43892990 RJRNPRVZHGHSIW-UHFFFAOYSA-N 295.324 0.597 0 40 CCAB O=C1CN(C(=O)c2ccc(Br)o2)CCN1 44285883 SPSOPDZHJQFSHH-UHFFFAOYSA-N 273.086 0.614 0 40 CCAB O=C1CN(C(=O)Nc2cccnc2N2CCCC2)CCN1 48172624 BMYALXNASLSVGV-UHFFFAOYSA-N 289.339 0.646 0 40 CCAB O=C(CCC(=O)N1C[C@H](O)C[C@@H]1CO)c1ccc(F)cc1 95451187 HQNRDIYBMWINNE-CHWSQXEVSA-N 295.310 0.743 0 40 CCAB CC1CCN(C(=O)CSc2n[nH]c(N)n2)CC1 11132716 UBNGYLLXGCHKKI-UHFFFAOYSA-N 255.347 0.738 0 40 CCAB COc1ncccc1CNC(=O)CN(C)C(C)=O 46199549 AHGZWHKGSJLTEM-UHFFFAOYSA-N 251.286 0.185 0 40 CCAB COC[C@@H](C)NC(=O)[C@@H]1COc2ccccc2O1 68968462 VPKZSROPMJNVIL-SKDRFNHKSA-N 251.282 0.978 0 40 CCAB O=C(CSc1ncnc2[nH]ncc12)NC[C@@H]1CCCO1 6315504 QWCIVWUPSJCXGP-QMMMGPOBSA-N 293.352 0.740 0 40 CCAB CC(=O)Nc1nc(C(=O)N2CCN(C)CC2)cs1 65610522 JGWSCNURJMLGCZ-UHFFFAOYSA-N 268.342 0.489 0 40 CCAB CCCCN([C@@H]1CCS(=O)(=O)C1)S(C)(=O)=O 4505238 VMFDLSVZMOPWHH-SECBINFHSA-N 269.388 0.235 0 40 CCAB CS(=O)(=O)c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 4721905 GHWGZUFMPNZDMM-ZJUUUORDSA-N 287.362 0.878 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)CCc2ccncc2)CC1 71881089 FPCXREGMQFWYHZ-HNNXBMFYSA-N 291.395 0.929 0 40 CCAB c1cnn(CCNCc2cnc(N3CCOCC3)nc2)c1 71819661 HQSCXHXQKWPPPK-UHFFFAOYSA-N 288.355 0.300 0 40 CCAB CNC(=O)C1CCN(C(=O)Cc2c(C)noc2C)CC1 95947453 YKBQOBVXPMQGLE-UHFFFAOYSA-N 279.340 0.819 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1C[C@@H]1C[C@H]2C=C[C@H]1C2 119267797 RJWFRHRXBAXVCC-NWBUJAPZSA-N 251.326 0.807 0 40 CCAB CC(C)[C@H](CNC(=O)NC[C@H](C)O)N1CCOCC1 97101361 RVPRCTYUMBQYTI-RYUDHWBXSA-N 273.377 0.023 0 40 CCAB O=C1NC(=O)[C@]2(CCN(c3nc4ccccc4o3)C2)N1 605697688 UFOMLURTWABZOA-CYBMUJFWSA-N 272.264 0.616 0 40 CCAB Cn1cc(C(=O)NCc2cnn3ccccc23)nn1 75162869 ICRCTNDJGWJRHU-UHFFFAOYSA-N 256.269 0.393 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)c2cccc3ccnn23)C1 72151257 CYAMDPQXLGCRBL-HNNXBMFYSA-N 288.351 0.473 0 40 CCAB COCC(=O)N1CCCN(c2nc(C)cc(C)n2)CC1 72397421 YVMZQXMOAAUWPC-UHFFFAOYSA-N 278.356 0.779 0 40 CCAB Cn1ccc(C(=O)NC[C@H](O)Cc2ccccc2)cc1=O 78549782 SNMVCOYJSQZALP-CQSZACIVSA-N 286.331 0.719 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)CO 218086643 FOMFHAUXNVGRLJ-AGIUHOORSA-N 285.365 0.286 0 40 CCAB NC[C@H]1CCN(Cc2ccc(F)cc2)S1(=O)=O 222537137 OAZCXWOIEXPVIJ-LLVKDONJSA-N 258.318 0.689 0 40 CCAB Fc1ccccc1-n1cnnc1CN1CCNCC1 85346258 ULZTTZJXHYSXBZ-UHFFFAOYSA-N 261.304 0.812 0 40 CCAB O=C(Cc1ccsc1)N1CC[C@@H](N2C(=O)COC2=O)C1 225702908 DGPGCAWTEPWWSO-SNVBAGLBSA-N 294.332 0.870 0 40 CCAB Cc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 40168837 KBJFNGBJRJDVJK-GHMZBOCLSA-N 266.322 0.690 0 40 CCAB COc1cccc(-n2ncc3c(=O)n(N)cnc32)c1 85397915 CTBLZKRNHUNWTI-UHFFFAOYSA-N 257.253 0.305 0 40 CCAB COCCN1CCc2ncc(CN3CCCC3)n2CC1 96067894 HSTCLSAVMDSEMT-UHFFFAOYSA-N 278.400 0.983 0 40 CCAB Cc1ccc(C(=O)N2CC[C@@H]3NC(=O)CC[C@@H]32)cn1 96064656 HKPLRNXRCRXQSD-RYUDHWBXSA-N 259.309 0.883 0 40 CCAB C[C@@H](Cn1cc(C(=O)O)nn1)N1CCSCC1 96516079 XKUFOFZCLIWZEB-QMMMGPOBSA-N 256.331 0.414 0 40 CCAB CN(Cc1ccccn1)C(=O)C[C@@H]1CNCc2ccnn21 248089797 FFXAMWQPGFMCJR-CQSZACIVSA-N 285.351 0.971 0 40 CCAB O=C(c1cc([C@H]2CCCCN2)n[nH]1)N1CCOCC1 257225044 FEOIGMNINUYIGO-SNVBAGLBSA-N 264.329 0.697 0 40 CCAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CNCCO1 585270889 CIWHMCPZVTVYOW-CYBMUJFWSA-N 284.743 0.953 0 40 CCAB O[C@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccccc1 71876540 CFNHCENOJSWHIG-LSDHHAIUSA-N 288.351 0.713 0 40 CCAB CC(C)S(=O)(=O)CC(=O)/N=c1/sccn1C 54972210 ZTMSNVKPAQENKT-MDZDMXLPSA-N 262.356 0.337 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)C1 62118259 XJNFRXJQJMZLDS-WDEREUQCSA-N 294.351 0.711 0 40 CCAB COc1cc(N2CCN(c3cncc(C)n3)CC2)ncn1 302181688 YTGRHCPKEDQDGX-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB CC(=O)N1CCN([C@@H](C(=O)O)c2ccccc2)CC1 11823867 QFLKXCWZTJGQKV-CYBMUJFWSA-N 262.309 0.976 0 40 CCAB CCC/C=c1\[nH]c(=O)/c(=C\c2ccc(OC)cc2)[nH]c1=O 5574770 ZBENUBPNMSLUBB-IRBKKTEESA-N 286.331 0.481 0 40 CCAB CC(=O)NCC(=O)N1CC[C@H](Oc2cc(C)oc(=O)c2)C1 206966994 VSEQVVOFPOAEOQ-NSHDSACASA-N 294.307 0.064 0 40 CCAB CCS(=O)(=O)N1CCN(c2ccc(C3CC3)nn2)CC1 575606025 CIRRTYGBPBACAR-UHFFFAOYSA-N 296.396 0.826 0 40 CCAB O=C(CCn1ccn2nccc2c1=O)N1CCCCC1 1888864369 XKTPWBRHHAIPMU-UHFFFAOYSA-N 274.324 0.899 0 40 CCAB COCCCNC(=O)C(=O)Nc1ccc(Cl)cn1 9909828 DHJRBZIDDJSVPU-UHFFFAOYSA-N 271.704 0.826 0 40 CCAB O=C(N[C@@H]1CCCCNC1=O)c1cc2ccccc2[nH]c1=O 40521844 OMIODLKFKRDEDI-CYBMUJFWSA-N 299.330 0.927 0 40 CCAB O=S(=O)(c1ccc(F)c(F)c1)N1CC[C@H](CO)C1 51886199 ZMKRLQNCXOWWOF-QMMMGPOBSA-N 277.292 0.968 0 40 CCAB CC(=O)N1CCc2cc(NC(=O)c3ccc(=O)[nH]n3)ccc21 21039408 KFXPNLJUHIAHDG-UHFFFAOYSA-N 298.302 0.931 0 40 CCAB COC(=O)[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)C(C)(C)C 84241020 SSQPEAWKBDKBEO-DTWKUNHWSA-N 291.369 0.125 0 40 CCAB CC1(C)NC(=O)N(C[C@@H](O)COc2ccc(F)cc2)C1=O 249871 YGONWZKLHDBECA-SNVBAGLBSA-N 296.298 0.896 0 40 CCAB C[C@H]1NC(=O)N(C)[C@@H]2NC(=O)N(C)[C@H](c3ccco3)[C@@H]21 4024758 SHKPILSSTFYILQ-DQDDRIPDSA-N 278.312 0.962 0 40 CCAB biogenic CSc1nc2ccccc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4824377 NTVCUHNVJVZSRA-USZNOCQGSA-N 296.348 0.370 0 40 CCAB C[C@H]1CC(=O)N=C(SCC(=O)NCc2ccco2)N1 6795611 VSGVDIMTNHAOEK-QMMMGPOBSA-N 281.337 0.893 0 40 CCAB Cc1nc(CC(=O)N2CCO[C@H](C(=O)O)C2)cs1 43702110 PUFSDNVDGIPKGY-VIFPVBQESA-N 270.310 0.306 0 40 CCAB O=C(Nc1cc(F)ccc1F)c1cc(=O)[nH]c(=O)[nH]1 8428991 YYLPDPMXVHIAAY-UHFFFAOYSA-N 267.191 0.594 0 40 CCAB COC(=O)[C@@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12 8939960 DZJLTWIJLMWEGT-SSDOTTSWSA-N 276.248 0.641 0 40 CCAB COc1cccc(CNC(=O)CN2CCC[C@@H]2C(=O)O)c1 35302709 XRWCVJQJYMRTNM-CYBMUJFWSA-N 292.335 0.860 0 40 CCAB CCCn1nnnc1CN1C(=O)N[C@]2(CCSC2)C1=O 27490690 NPYGSRAZEBTOQS-NSHDSACASA-N 296.356 0.011 0 40 CCAB O=C(CNc1cc(F)cc(F)c1)N1CCNC1=O 10220055 FVUVTVMRNLDZRG-UHFFFAOYSA-N 255.224 0.929 0 40 CCAB O=C(NCC1CC1)[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]1O2 107263693 XHLYAFAIAPYLOI-RWMBFGLXSA-N 288.351 0.597 0 40 CCAB CCCCNC(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 48325177 FORBIYSHIKARHD-LLVKDONJSA-N 291.417 0.757 0 40 CCAB CC(=O)N1CCC[C@]2(C1)CN(C(=O)[C@@H]1CCCO1)CCO2 63527714 GATRCBHPOVCPCS-ZFWWWQNUSA-N 296.367 0.405 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCc2ccccc2C1 12810426 HHIQOKQRBBRKMJ-UHFFFAOYSA-N 282.365 0.622 0 40 CCAB COC(OC)OCn1ncc2ccn3nnnc3c21 104948201 VZQODHDRKBHXBY-UHFFFAOYSA-N 264.245 0.025 0 40 CCAB Nc1cc(Cl)ccc1C(=O)OCC(=O)N1CCOCC1 2624260 UXOHMHVCCQTEJU-UHFFFAOYSA-N 298.726 0.938 0 40 CCAB CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 3461166 BVGOTRYRVVFIGQ-HNNXBMFYSA-N 289.335 0.898 0 40 CCAB NC(=O)NC(=O)COc1ccc2ccc(=O)oc2c1 3598801 LTSJJOVSGHJLCT-UHFFFAOYSA-N 262.221 0.367 0 40 CCAB Cc1nn(CCO)c(C)c1CNCC(=O)NC(C)C 49021113 UYFZZWSFGSFYEP-UHFFFAOYSA-N 268.361 0.106 0 40 CCAB CN1CCO[C@@H](CNCc2cccc3c2OCO3)C1 69351397 IFUMRHVQIXQVPT-LBPRGKRZSA-N 264.325 0.836 0 40 CCAB COc1ccccc1CNC(=O)NCc1nc[nH]n1 69384671 AESAKSJINITBIV-UHFFFAOYSA-N 261.285 0.813 0 40 CCAB Cc1ccc(NC(=O)Cn2ncn(C)c2=O)c(C)c1 95442562 CMZLVEBHJCABEU-UHFFFAOYSA-N 260.297 0.837 0 40 CCAB CCNC(=O)NCCCOC(=O)CN(CC)CC 95943889 RPTZHIMJKQTTAS-UHFFFAOYSA-N 259.350 0.581 0 40 CCAB CC(C)(C(=O)N1CCC(CC(=O)O)CC1)n1cncn1 19746059 HXLQOEXRQGODEZ-UHFFFAOYSA-N 280.328 0.727 0 40 CCAB CCCC(=O)N1CCC[C@@H](C(=O)NCC[C@@H](C)O)C1 89949359 APRHCPOXMVVKAF-VXGBXAGGSA-N 270.373 0.912 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)c1cccnc1-n1cncn1 89938706 OXELSOUSEQPJFN-LLVKDONJSA-N 286.339 0.438 0 40 CCAB CCn1ccc(C(=O)N2CC[C@@H](C(=O)N(C)C)C2)n1 19747880 YARCJVNMKZAGMT-SNVBAGLBSA-N 264.329 0.453 0 40 CCAB C[C@H]1CN(C(=O)[C@H]2CCCN2S(C)(=O)=O)C[C@@H](C)O1 32648522 WLNUANZABUQEGJ-OUAUKWLOSA-N 290.385 0.046 0 40 CCAB CN(C)CCNC(=O)CCc1nc2ccccc2c(=O)[nH]1 78238318 YMSBFZBGOMSMEV-UHFFFAOYSA-N 288.351 0.534 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)COC 218088407 UXERZTVVPOBAJZ-MJBXVCDLSA-N 299.392 0.940 0 40 CCAB CCCC(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 32891737 WRYUBMUUJOMFQB-GFCCVEGCSA-N 268.357 0.884 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CN 218553255 GPUAUKVOCDONPK-UTUOFQBUSA-N 288.800 0.897 0 40 CCAB CCOc1ccccc1N1CC[C@@H](CN)S1(=O)=O 222541615 WCSRJHOHURGQRT-JTQLQIEISA-N 270.354 0.953 0 40 CCAB CN(C)C1=NOC2(CCN(C(=O)c3ccno3)CC2)C1 96240289 KWTIYKOKFSMYLQ-UHFFFAOYSA-N 278.312 0.945 0 40 CCAB Cc1cc(-c2noc(CNC(=O)c3cnn[nH]3)n2)no1 238816508 BOZYXVGXUPTKHU-UHFFFAOYSA-N 275.228 0.081 0 40 CCAB CN1CCOC[C@@]2(CCCN(Cc3cnn(C)c3)C2)C1 96076191 NANLYYLSVSURFX-HNNXBMFYSA-N 278.400 0.964 0 40 CCAB CNC(=O)N1CCC2(CC1)c1ncc(C)n1CCN2C 96144969 GUWNEXMNBVOENK-UHFFFAOYSA-N 277.372 0.767 0 40 CCAB O=C(O)CNC(=O)c1cc2c(cc1F)NC(=O)CC2 238199471 VWPARVKFXQJXLS-UHFFFAOYSA-N 266.228 0.525 0 40 CCAB CC(=O)N1CC[C@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 96268794 NOYJKONUBGBFCQ-OCCSQVGLSA-N 266.341 0.636 0 40 CCAB CC1CN(CCO)c2ccccc2N(CCO)C1 95426442 ZEFSGEDOADXGKI-UHFFFAOYSA-N 250.342 0.934 0 40 CCAB CN(CCC(=O)N1CCOCC1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 248034907 UOKXLSAEAXRJHZ-NWANDNLSSA-N 296.411 0.981 0 40 CCAB Cc1c[nH]c([C@H]2CCN(C(=O)Cn3cccn3)C2)n1 257263750 LRGNGXPZFMFJFR-NSHDSACASA-N 259.313 0.931 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H]2C(=O)NCC2(C)C)s1 585094152 JXOBLJXGJCYUNB-VIFPVBQESA-N 288.394 0.859 0 40 CCAB Cc1nn(C)c(C)c1/C=C/C(=O)N(C)[C@@H]1CC[C@@H](O)[C@@H]1O 585290633 RUEVRRBLMJRTID-MFTNOXJOSA-N 293.367 0.393 0 40 CCAB CCS(=O)(=O)N1CCC(NC(=O)C=C(C)C)CC1 36703323 MPHMMJMRUKMDSM-UHFFFAOYSA-N 274.386 0.883 0 40 CCAB CC(=O)N1CCN([C@@H](C)C(=O)NC(C)(C)C)CC1 16335037 MMKRYTSOHMIYAN-JTQLQIEISA-N 255.362 0.454 0 40 CCAB CC(=O)N1CCC(C(=O)NCCNc2cnccn2)CC1 89930478 IJUWTGMZHIFKSM-UHFFFAOYSA-N 291.355 0.263 0 40 CCAB CSC[C@@H](C)N(C)CCN1CCCS1(=O)=O 95431393 QOZGFZOAAQKAKU-SNVBAGLBSA-N 266.432 0.705 0 40 CCAB CCN1OC2(CCN(Cc3nccn3C)CC2)CC1=O 1549168727 YUUYVQLDVHGPQU-UHFFFAOYSA-N 278.356 0.939 0 40 CCAB Cc1cc(CC2C(=O)NC(=O)NC2=O)ccc1N(C)C 5336861 SBJTUWDTLFYCLS-UHFFFAOYSA-N 275.308 0.586 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)Cn1cnc2ccccc21 19719876 JURGDWOXMWZKDU-UHFFFAOYSA-N 286.335 0.773 0 40 CCAB O=C1CC[C@@H](C(=O)N2CCC[C@H](Oc3cnccn3)C2)N1 225467581 BANLALAERFVSOM-QWRGUYRKSA-N 290.323 0.125 0 40 CCAB COc1cc(OC)nc(NC(=O)COC(=O)C2CCC2)n1 11150679 XPOAGQXMVLFMHO-UHFFFAOYSA-N 295.295 0.776 0 40 CCAB O=C1CN(C(=O)CN2CCC[C@@H]2c2cccs2)CCN1 24232371 DCMLNFJZLSOUOJ-LLVKDONJSA-N 293.392 0.843 0 40 CCAB O=C(O)c1nonc1NCn1nnc2ccccc21 78304 LRXNZWNYMRPIQT-UHFFFAOYSA-N 260.213 0.582 0 40 CCAB COCC(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2 5136759 KEFOQSOUXMYHBW-UHFFFAOYSA-N 298.364 0.984 0 40 CCAB CC(=O)Nc1nc(C(=O)N2CCOC[C@@H]2C)cs1 31115812 HCWUMFSQRSGMLV-ZETCQYMHSA-N 269.326 0.962 0 40 CCAB Cc1nc(C)c(CC(=O)NCCc2ccccn2)c(=O)[nH]1 31223713 LEWYQLCUIUTPFQ-UHFFFAOYSA-N 286.335 0.683 0 40 CCAB COc1cc(C)c(S(=O)(=O)N[C@@H]2CCNC2)c(C)c1 52093656 RGSNSAROJCAFEO-LLVKDONJSA-N 284.381 0.952 0 40 CCAB Cn1c(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc(=O)n(C)c1=O 102589528 WCWJCTRLOWHBFF-LPEHRKFASA-N 277.324 0.459 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCCc1c[nH]cn1 9060461 UYMYWUWCEIFHAG-UHFFFAOYSA-N 297.318 0.548 0 40 CCAB O=C1OCC[C@H]1N1CCN(C(=O)c2cccs2)CC1 24672431 AUHYJODRXWXHJH-SNVBAGLBSA-N 280.349 0.821 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(=O)C2)cc1 1237509 WLYBALUXAOPMQT-UHFFFAOYSA-N 282.321 0.609 0 40 CCAB O=C(O)CN1CCN(Cc2cn3ccccc3n2)CC1 35126736 BEXAPZWUWWUYEW-UHFFFAOYSA-N 274.324 0.537 0 40 CCAB O=C(O)[C@]12C[C@H]1CCN2S(=O)(=O)c1ccccc1 97125252 JNWMJNLRZRSSRF-SKDRFNHKSA-N 267.306 0.924 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)[C@@H]2C[C@H]2C)[C@@H]2CCO[C@H]12 108527444 WWSAOJCFNIZPEK-KAMPLNKDSA-N 252.314 0.004 0 40 CCAB COCC(=O)NCCN1CCN(Cc2ccccc2)CC1 58061825 VVGNBSWOJCPNKB-UHFFFAOYSA-N 291.395 0.567 0 40 CCAB CCCNC(=O)CNS(=O)(=O)N1CCC[C@H](C)C1 27957300 YKHWPWNQZYRWQP-JTQLQIEISA-N 277.390 0.079 0 40 CCAB C=CC(=O)N[C@H](CS(=O)(=O)O)c1ccccc1 2299741 CGRRTNMGLUWMLJ-SNVBAGLBSA-N 255.295 0.918 0 40 CCAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1O[C@H]3CC[C@@H]1[C@H]32 100349981 IEWWQULPTGLREI-KXNHARMFSA-N 271.276 0.663 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)/C=C/c2ccco2)C1 29207840 ZKBZKIUNWNXLRO-MLRMMBSGSA-N 298.364 0.833 0 40 CCAB CC(=O)N[C@H]1CCCN(CC(=O)Nc2cc(C)on2)C1 48577193 QCPFQNSQEAMIND-NSHDSACASA-N 280.328 0.522 0 40 CCAB COCC(=O)N1CCN(C(=O)c2scnc2C)CC1 49244573 ZLJNINYBYMGWGO-UHFFFAOYSA-N 283.353 0.382 0 40 CCAB O=C(c1ccn[nH]1)N1N=C(C(F)F)C[C@]1(O)C(F)F 6414439 BPXSOCKTILAPFO-VIFPVBQESA-N 280.181 0.830 0 40 CCAB CC1(C)C[C@@]2(C)OC(=O)[C@H](Cc3c[nH]cn3)N2C(=S)N1 4594420 YJUPZZNUIFNOHY-TVQRCGJNSA-N 294.380 0.953 0 40 CCAB Cc1occc1C(=O)OCC(=O)N1CCC[C@@H](C(N)=O)C1 7550411 GWJAARFHIUQYRL-SNVBAGLBSA-N 294.307 0.469 0 40 CCAB CNC(=O)[C@H](C)Sc1nnnn1C[C@@H]1CCCO1 8261502 YXCYXOLIFNMKHA-YUMQZZPRSA-N 271.346 0.079 0 40 CCAB C[C@]1(C(=O)OCC(=O)NC(N)=O)CC1(Cl)Cl 8329552 UEVRDXXYZUJUKN-SSDOTTSWSA-N 269.084 0.308 0 40 CCAB Cc1cnn(C[C@H]2CN(Cc3cnn(C)c3)CCO2)c1 69454048 LVBVJLMHMLNJJE-CQSZACIVSA-N 275.356 0.826 0 40 CCAB Cc1cc(O)cc(=O)n1CCCC(=O)Nc1nc[nH]n1 95473167 BCUGJKIICZPVMR-UHFFFAOYSA-N 277.284 0.399 0 40 CCAB O=C(NCC1(CO)COC1)C1=Cc2ccccc2OC1 89857857 JAPKOFRUXWBHRU-UHFFFAOYSA-N 275.304 0.588 0 40 CCAB CN(C(=O)CN)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 79392838 XUKUCSAVUKJQCJ-CYBMUJFWSA-N 291.351 0.815 0 40 CCAB O=C(NCc1cccnc1)[C@@H]1CN(c2cncnc2)CCO1 72366433 HNLFZSUWMKJNLU-AWEZNQCLSA-N 299.334 0.393 0 40 CCAB Cc1c(-n2cnnc2)cc(C(N)=O)cc1-n1cnnc1 70461770 CUFAYVZKQBSMTE-UHFFFAOYSA-N 269.268 0.255 0 40 CCAB C[C@@H](CNCCN1CCOCC1)C(=O)OC(C)(C)C 47219048 JUCJBTDPDNUPDG-LBPRGKRZSA-N 272.389 0.886 0 40 CCAB COCc1cc(N(CCO)C(C)C)n2ncnc2n1 225544346 OYSNJLPNCVVWQD-UHFFFAOYSA-N 265.317 0.478 0 40 CCAB CN1CCO[C@H](C(=O)N2CCCN3CCC[C@@H]3C2)C1 81306135 NKWYMAHCDKLDKM-OLZOCXBDSA-N 267.373 0.014 0 40 CCAB CC(C)CS(=O)(=O)C1CN(C(=O)c2ccno2)C1 96379902 WIKHRPZNNPHBBS-UHFFFAOYSA-N 272.326 0.570 0 40 CCAB CCN(CC)C(=O)[C@H]1Cn2ccnc2C2(CCNCC2)O1 96144866 XKBFESNGECPEOA-GFCCVEGCSA-N 292.383 0.729 0 40 CCAB CCN1CCNC(=O)C12CCN(Cc1nccs1)CC2 96230147 ULJQYANVSIXWPP-UHFFFAOYSA-N 294.424 0.929 0 40 CCAB O=C(CN1CCCC1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257334530 YGILXMMUVAPTRT-HUUCEWRRSA-N 290.363 0.733 0 40 CCAB O=C(NCCc1ccoc1)C(=O)NCC(F)(F)F 90607444 SGBJJXHNPHFZBR-UHFFFAOYSA-N 264.203 0.617 0 40 CCAB CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1 585292241 GJBOCKOUQWFKOM-BARDWOONSA-N 265.353 0.610 0 40 CCAB NCC(=O)NC[C@H]1CC[C@@H](Oc2ccc(Cl)cc2)[C@@H]1O 585284236 GONKWUVROZCEEP-GAJTVXKRSA-N 298.770 0.933 0 40 CCAB Cc1nnc([C@@H](C)N2CCc3nn(C)c(=O)cc3C2)o1 72302295 RFAPKSPKGKKDNK-MRVPVSSYSA-N 275.312 0.591 0 40 CCAB CCCN1CCC(NC(=O)[C@H](C)N2CCN(C)CC2)CC1 84755301 PRMGSTRDTAVPCN-AWEZNQCLSA-N 296.459 0.613 0 40 CCAB Cc1cc(C(=O)NCC(C)(C)N2CCN(C)CC2)on1 42541853 VSMWJIRBMCIRIM-UHFFFAOYSA-N 280.372 0.739 0 40 CCAB CN1CCc2c(c(N3CCOCC3)nc3[nH]nc(N)c23)C1 5400206 GKRRHLIUZRRVQS-UHFFFAOYSA-N 288.355 0.365 0 40 CCAB Cc1nc(NS(C)(=O)=O)nc2c1C(=O)CCC2 13636335 SJDUPPKCQWZEPY-UHFFFAOYSA-N 255.299 0.676 0 40 CCAB CON(C)C(=O)CCN1C(=O)c2ccccc2C1=O 17793119 ZRVKDCDNKBSVMT-UHFFFAOYSA-N 262.265 0.693 0 40 CCAB CC(=O)NCCNC(=O)c1ccnc(OCC2CC2)c1 240067886 SDGDTILDRCSRBX-UHFFFAOYSA-N 277.324 0.736 0 40 CCAB Fc1cncnc1N1C[C@H]2CN(c3cnccn3)C[C@@H]2C1 1888853686 NXWOWNDETOBUEI-GHMZBOCLSA-N 286.314 0.978 0 40 CCAB Cc1ncc(CO)c2c1O[C@@]1(C)C[C@H]2[C@H](C(=O)O)C(=O)N1 1888921885 PZAAPACKIGKBNT-YACGNSKGSA-N 292.291 0.295 0 40 CCAB CS(=O)(=O)N1CCC2(CN(C(=O)c3cc[nH]c3)C2)C1 1565548474 ZEHBZKZCIUERHC-UHFFFAOYSA-N 283.353 0.122 0 40 CCAB CCN1C(=O)/C(=C\N(C)C)S[C@H]1Nn1cnnc1 6205617 WHTMYUJZGDJECI-YVFTVSHDSA-N 268.346 0.104 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)C[C@H]1O2 2055739408 WIJMUFWNVZVNFM-RWMBFGLXSA-N 289.335 0.366 0 40 CCAB Cn1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)n1 13667854 ZVILUGBVSUWMSD-UHFFFAOYSA-N 270.248 0.556 0 40 CCAB CC(C)N1C[C@@H](C(=O)NCCc2ccccn2)CC1=O 40073996 JHVLMBZDBLANEY-LBPRGKRZSA-N 275.352 0.997 0 40 CCAB O=C(NCCCN1CCOCC1)c1cc(C2CC2)[nH]n1 40520858 IAOYZBMGBZFTRD-UHFFFAOYSA-N 278.356 0.739 0 40 CCAB CN1CCN(C(=O)c2nc(-c3ccncc3)no2)CC1 20678100 UQKCCAKQNBIHEA-UHFFFAOYSA-N 273.296 0.519 0 40 CCAB C[C@H](NC(=O)CCc1ccc2c(c1)OCCO2)C(=O)O 33441042 KYACARHPWUIMBK-VIFPVBQESA-N 279.292 0.980 0 40 CCAB C[C@H](C(=O)NCc1ccc(-n2cncn2)nc1)n1ccnc1 53357281 MULDBDFHDFGWFW-LLVKDONJSA-N 297.322 0.736 0 40 CCAB COCCN(C)CCCNC(=O)c1cc(C)no1 41967235 MPZHSLPJMDQRMP-UHFFFAOYSA-N 255.318 0.681 0 40 CCAB CC(C)(C)NC(=O)Cn1nnc(-c2ccc(N)cc2)n1 873686 LKXQNPJYUKURCT-UHFFFAOYSA-N 274.328 0.837 0 40 CCAB CC[C@H](C)N(CC(=O)O)CC(=O)N1CCO[C@H](C)C1 37599209 GBYUERRCKUDTMG-WDEREUQCSA-N 272.345 0.419 0 40 CCAB C[C@H](C(=O)N1CCCCCC1)S(=O)(=O)c1ncc[nH]1 78820813 LIZZSIZICFQBGD-SNVBAGLBSA-N 285.369 0.975 0 40 CCAB COc1ccc(CCNC(=O)C(=O)O)cc1OC 1548017 QKWQTQQRPNKBAK-UHFFFAOYSA-N 253.254 0.447 0 40 CCAB CC1(C)O[C@@H]2CO[C@@]3(COC(C)(C)O3)[C@@H](O)[C@H]2O1 4543887 NFHXOQDPQIQPKT-JDVQERKKSA-N 260.286 0.377 0 40 CCAB CC1=CCc2nsnc2[C@H]1NC(=O)c1nc[nH]n1 6395659 CXNPFTUQLCEGNQ-ZETCQYMHSA-N 262.298 0.630 0 40 CCAB Cc1ccccc1OCCN(C)C(=O)[C@H]1CNCCO1 43709936 XTVFPCHINMZVMD-CQSZACIVSA-N 278.352 0.821 0 40 CCAB C[C@@]1(NC(=O)CC(F)(F)F)CCS(=O)(=O)C1 44600551 YDKJNYNSIFOHOI-SSDOTTSWSA-N 259.249 0.632 0 40 CCAB CN(CCOc1cccc(Cl)c1)C(=O)[C@@H]1C[C@@H](O)CN1 37802281 PEBFSAZAWPQCKS-YPMHNXCESA-N 298.770 0.900 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC[C@H](C(=O)O)C1 62117627 PUGRJRKOSIHWIY-VIFPVBQESA-N 251.286 0.584 0 40 CCAB COCCCNC(=O)c1cccc(CS(C)(=O)=O)c1 28202684 GTWJSDNULRPMHX-UHFFFAOYSA-N 285.365 0.998 0 40 CCAB CCOc1ccc(C(=O)OCC(N)=O)cc1OC 3382965 VRAHNALGMZFQQW-UHFFFAOYSA-N 253.254 0.736 0 40 CCAB CC(C)Cn1nnnc1S[C@H](C)C(=O)NC(N)=O 12819786 ZYNNBURFZIGSHX-ZCFIWIBFSA-N 272.334 0.005 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1 60481272 ODMLEYZBAFTMKU-UHFFFAOYSA-N 284.337 0.110 0 40 CCAB in-vitro O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 103057014 HYGMHAYZUPHIHS-FIQHERPVSA-N 256.261 0.520 0 40 CCAB Cc1ccccc1[C@H](C)NC(=O)Cn1ccc(=O)[nH]c1=O 12928021 IODJQHIBFDNUCJ-NSHDSACASA-N 287.319 0.722 0 40 CCAB CN(CC(N)=O)C(=O)CCc1cc(F)ccc1F 49248415 MVAZANDKPOTSBJ-UHFFFAOYSA-N 256.252 0.841 0 40 CCAB C[C@H](NC(=O)NC[C@H](C)N1CCCC1)c1nncn1C 65439651 HYUPDYUIBLDFFA-QWRGUYRKSA-N 280.376 0.660 0 40 CCAB O=C(O)c1ccc(N2C(=O)CSCC2=O)cc1 5513381 BFFXNLXYRDHBKK-UHFFFAOYSA-N 251.263 0.991 0 40 CCAB CC(C)OCCS(=O)(=O)N(CC(N)=O)C1CCCC1 72307555 LZCDATZUTKYYDS-UHFFFAOYSA-N 292.401 0.471 0 40 CCAB CC(C)NC(=O)NC(=O)Cn1cnc2ccccc2c1=O 8273535 CYSUMZIHLNIONH-UHFFFAOYSA-N 288.307 0.631 0 40 CCAB C[C@@H](O)CN1CCN(CCOCC(F)(F)F)C[C@H]1C 71864564 HQYSIRDSGKCRFQ-GHMZBOCLSA-N 284.322 0.952 0 40 CCAB CC[C@@H](C)n1nccc1NC(=O)[C@@H](C)N1CCNC(=O)C1 69420092 HSGLYIYGRJUBPM-GHMZBOCLSA-N 293.371 0.613 0 40 CCAB NS(=O)(=O)C[C@@H]1CCCN1Cc1ccc(Cl)nc1 84425559 GOGCQSYWQFCHBD-JTQLQIEISA-N 289.788 0.988 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2C[C@H]3CCC[C@H]3C2)CCO1 84715143 DUPHJQPDTJEVQD-SDDRHHMPSA-N 274.386 0.684 0 40 CCAB NS(=O)(=O)c1cn(CC(F)F)nc1Br 408717646 MFLFFJLNXJRIKL-UHFFFAOYSA-N 290.089 0.558 0 40 CCAB CC(=O)N1CCC(NC(=O)c2cncnc2C)CC1 95950320 ZDHNMYAUAMQZKO-UHFFFAOYSA-N 262.313 0.526 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)NC[C@H]1CCCO1 9995952 RWIYCAMBSYOXRU-SNVBAGLBSA-N 288.307 0.087 0 40 CCAB NCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1 79418546 HNSSDTFKYUABMO-UHFFFAOYSA-N 277.324 0.426 0 40 CCAB COC(CNC(=O)C(=O)NCCc1ccccc1)OC 9913901 WDHYLZSPQWWTSN-UHFFFAOYSA-N 280.324 0.080 0 40 CCAB COC(=O)c1cnc(N2CCN(C=O)CC2)cc1C 72223671 GSGBKAJRCQTHPI-UHFFFAOYSA-N 263.297 0.455 0 40 CCAB COCCC(=O)N1CCC[C@H]1c1ccnc(N)n1 72350821 LPBVENQYBNFHQX-JTQLQIEISA-N 250.302 0.759 0 40 CCAB COC[C@@](C)(O)CNC(=O)C(=O)N[C@H](C)c1ccccc1 70636847 DFDNILIVMRLSGF-ABAIWWIYSA-N 294.351 0.377 0 40 CCAB Cc1nc([C@H]2CCN2S(C)(=O)=O)cc(N(C)C)n1 72387468 QDGQWHAQXRKKJL-SNVBAGLBSA-N 270.358 0.557 0 40 CCAB NCCNc1nncc(N2CCOCC2)c1Cl 217514461 BWJWEFHBVULMHA-UHFFFAOYSA-N 257.725 0.337 0 40 CCAB CN1CCN(c2ccncc2S(=O)(=O)O)CC1 72210686 DNFUEJVJLCENRE-UHFFFAOYSA-N 257.315 0.080 0 40 CCAB C[C@H](O)CCNS(=O)(=O)c1ccc(Cl)c(N)c1 42783947 WNSOFDSFPYHWRC-ZETCQYMHSA-N 278.761 0.971 0 40 CCAB CCNC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O 224265557 XGCPZIRIDDSKNG-UHFFFAOYSA-N 284.381 0.893 0 40 CCAB CS(=O)(=O)C1(c2noc(CN)n2)CCCCC1 96524319 JWMFMAXKASMYQW-UHFFFAOYSA-N 259.331 0.732 0 40 CCAB Cn1nc(C(=O)NC[C@@H]2CCCS2)ccc1=O 96462167 QWSZZCPNQJDHKX-QMMMGPOBSA-N 253.327 0.406 0 40 CCAB O=c1[nH]c2ccc(F)cc2c(=O)n1C1CCNCC1 96516042 MFOVGFDRKKSKGE-UHFFFAOYSA-N 263.272 0.753 0 40 CCAB COCC(COC)NS(=O)(=O)N1CCCCCC1 332008436 PJVLBGHRLRRKDC-UHFFFAOYSA-N 280.390 0.358 0 40 CCAB CC(C)(C)[C@@]1(CS(C)(=O)=O)OC[C@H](CO)O1 96531747 ORRIVGVNVWHZTP-WPRPVWTQSA-N 252.332 0.181 0 40 CCAB c1cc(CN2CCOC[C@@]3(CNCCO3)C2)ccn1 96229559 ZLVTYCBWJVBOED-CQSZACIVSA-N 263.341 0.272 0 40 CCAB Cc1nncn1CCNC(=O)[C@H](C)N1[C@H](C)CC[C@H]1C 253369424 CIJWYSBCZMTCIP-UTUOFQBUSA-N 279.388 0.964 0 40 CCAB Cn1cc(-c2noc(CNc3ncccn3)n2)cn1 575616923 OHEJVGXYOSBUCP-UHFFFAOYSA-N 257.257 0.872 0 40 CCAB O=C(CN1C(=O)CCC1=O)Nc1nc2c(s1)COCC2 77155749 CQULRDQGJPTUMI-UHFFFAOYSA-N 295.320 0.303 0 40 CCAB Cc1ccc(C(=O)NCc2nnc3ccccn23)c(=O)[nH]1 75118350 YCBWQTVLRKIAQN-UHFFFAOYSA-N 283.291 0.656 0 40 CCAB O=C(Cn1nnc2ccccc21)NC1(C(=O)O)CCCC1 75572353 FXUNDLQBTVAABG-UHFFFAOYSA-N 288.307 0.945 0 40 CCAB O=C(COc1ccccc1F)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468964 XTDHWPUKYDOJOS-JBLDHEPKSA-N 283.299 0.453 0 40 CCAB CCNC(=O)CSc1ncnc2c1nnn2CC 13532274 WBLOKUYXZWJLSN-UHFFFAOYSA-N 266.330 0.469 0 40 CCAB Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)NC1CC1 14031829 YGYAAGLZIQCCKS-SECBINFHSA-N 265.338 0.867 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC(Cn2cncn2)C1 952964658 KBUZARUMCFLOCL-UHFFFAOYSA-N 297.340 0.204 0 40 CCAB CCC(=O)N1C[C@@H](CC)[C@@H](CN2CCOCC2)[C@H]1CO 1772594983 MUQCDBJVKCMSDA-MGPQQGTHSA-N 284.400 0.574 0 40 CCAB CCCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1 5652631 SFIGJENMAANWBB-UHFFFAOYSA-N 278.355 0.486 0 40 CCAB Cc1cc(SCC(=O)N2CCN(C)CC2)nc(S)n1 5926356 PQVMCUZBUBPMLB-UHFFFAOYSA-N 298.437 0.940 0 40 CCAB COCCCNS(=O)(=O)c1ccc(CN)cc1 11849259 NBKCRBAYWIVUKD-UHFFFAOYSA-N 258.343 0.460 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)[C@H](C)N)CC1 100177648 MPQULKGKLABZIE-ZMLRMANQSA-N 267.373 0.772 0 40 CCAB O=C(CN1CCCC1)NCC(=O)Nc1ccc(F)cc1 3433909 BLLVIUMIHOVEIQ-UHFFFAOYSA-N 279.315 0.976 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1C(=O)NC1CCCC1 24600613 OGIHLTREEANOLD-NSHDSACASA-N 274.386 0.859 0 40 CCAB Cn1cc(CN2CCC(Cn3cccn3)CC2)nn1 332112331 WHNTXLCGWHALTD-UHFFFAOYSA-N 260.345 0.924 0 40 CCAB O=C(c1cc[nH]c1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1 1565551321 OTSWVJOVGZSSOR-KGLIPLIRSA-N 275.352 0.950 0 40 CCAB COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccccc3)C(=O)[C@H]12 4104473 XBVDZRIBCOMIJA-LKFCYVNXSA-N 287.275 0.067 0 40 CCAB Cn1cnnc1SCC(=O)NCC(=O)c1ccccc1 20428557 SLQRIORUARMRPQ-UHFFFAOYSA-N 290.348 0.906 0 40 CCAB CC(C)CN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100002022 NBINFMFHODHQHK-COMAGPEQSA-N 251.282 0.509 0 40 CCAB CCOc1ccc(-n2nc(CO)c(C(=O)NC)n2)cc1 20869396 YUFLGYUHSYLPPF-UHFFFAOYSA-N 276.296 0.518 0 40 CCAB CN1N=C(C(=O)/N=c2/sccn2C)CCC1=O 102104359 BCYTTWBBZPPERW-ZHACJKMWSA-N 252.299 0.122 0 40 CCAB NC(=O)CCn1nnc(-c2ccc(Br)cc2)n1 21476737 OHWIXGDXGHDSRL-UHFFFAOYSA-N 296.128 0.978 0 40 CCAB Cc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 37487519 UILSQYPDTMFHGA-RYUDHWBXSA-N 255.339 0.243 0 40 CCAB O=C(CCN1C(=O)COc2ccccc21)N1CCOCC1 219392 AOJWEMOVNCAFCM-UHFFFAOYSA-N 290.319 0.661 0 40 CCAB CCOC(=O)CN(C[C@H]1CCCO1)C(=O)C1CC1 89983729 KDGWLMVTUJKQHK-LLVKDONJSA-N 255.314 0.967 0 40 CCAB C[C@H](NCCCS(N)(=O)=O)[C@H](C)n1cccn1 78789647 BLKGFFWQBGQNPE-UWVGGRQHSA-N 260.363 0.101 0 40 CCAB CCOC(=O)CSc1snnc1C(=O)NC 1416904 XKASAJQUUAMBPH-UHFFFAOYSA-N 261.328 0.553 0 40 CCAB O=C1NC(=S)NC(=O)C1Cc1ccccc1O 1703706 BQMFSDJSLBEUOG-UHFFFAOYSA-N 250.279 0.082 0 40 CCAB CCOc1ncccc1CNC(=O)[C@H]1CCC(=O)N1 44934180 PYBIFOIYVNSACY-SNVBAGLBSA-N 263.297 0.375 0 40 CCAB O=C(Cn1ccnc1)NC(=O)NCc1ccccc1 10809522 ZMYSVKVEWGABDX-UHFFFAOYSA-N 258.281 0.909 0 40 CCAB COCCn1cc(NC(=O)NC[C@H]2CCOC2)cn1 48353626 ZOCIZCHLXBSJLQ-SNVBAGLBSA-N 268.317 0.688 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cc(C)oc2C)[C@@H]2CCO[C@H]12 108526812 SBQUDIGTPJSFJX-YNEHKIRRSA-N 292.335 0.872 0 40 CCAB CC(=O)OC1(OC(C)=O)[C@@H]2[C@@H]3C(=O)[C@H]4[C@H]5C[C@H]([C@@H]2[C@H]53)[C@H]41 104017777 ITQKYDIBXXYCQW-TUBYTRSMSA-N 276.288 0.766 0 40 CCAB CNC(=O)NC(=O)CSc1nncn1-c1ccccc1 3546117 VQHSWNOXBMONRR-UHFFFAOYSA-N 291.336 0.815 0 40 CCAB O=C(c1ccccn1)N1CCN(C(=O)C2CC2)CC1 13017849 VDKQSEQTTATGSO-UHFFFAOYSA-N 259.309 0.776 0 40 CCAB CN(N/C=C1\C(=O)NC(=S)N=C1O)c1ccccc1 95470900 ZSLKSVXLZBFMHC-UHFFFAOYSA-N 276.321 0.883 0 40 CCAB CCn1c(=O)n(CCS(C)(=O)=O)c2ccccc21 49002120 DVYUFDWJPAVCJS-UHFFFAOYSA-N 268.338 0.868 0 40 CCAB CC(C)C(=O)NCCNC(=O)c1ccc2nnn(C)c2c1 96013717 KHAZMURMZFZDSB-UHFFFAOYSA-N 289.339 0.470 0 40 CCAB C[C@H](C(=O)N1CCCC1)N1CCC[C@H](C(=O)NC2CC2)C1 65251857 RFZJVVCBKUXZJZ-OLZOCXBDSA-N 293.411 0.988 0 40 CCAB COC(=O)COc1ccc(/C=C2\NC(=O)NC2=O)cc1 14010028 CAHAJDISWKKXQK-POHAHGRESA-N 276.248 0.419 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)n1 65594022 VJETYIWUNQAJQV-LLVKDONJSA-N 292.339 0.170 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)Sc1ncccn1 6649711 FOIBWPOZNVKNKI-SSDOTTSWSA-N 254.315 0.803 0 40 CCAB Cn1nnnc1SCC(=O)NCC1CCCCC1 6643594 CDGGIYPLMXMVTQ-UHFFFAOYSA-N 269.374 0.999 0 40 CCAB OC[C@H](O)CSCc1nc(-c2ccco2)no1 93958488 BVCHOBGQCXAMTH-ZETCQYMHSA-N 256.283 0.916 0 40 CCAB O=C1CC[C@H](NC(=O)[C@H]2COc3ccccc3C2)C(=O)N1 89753274 ABVAWTZOPFQHAB-MNOVXSKESA-N 288.303 0.159 0 40 CCAB CN1CCO[C@@H](CNCc2noc(C3CC3)n2)C1 69590271 KMYPIEVIRGWDEH-JTQLQIEISA-N 252.318 0.367 0 40 CCAB O=C(CN1CCC[C@H]1CO)NCc1ccc2c(c1)OCO2 69738003 QJEDYNOCENCQJA-LBPRGKRZSA-N 292.335 0.488 0 40 CCAB Cc1nccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)n1 95950854 TVBLLRPVHFGESU-KGLIPLIRSA-N 290.367 0.456 0 40 CCAB O=C(O)CCNS(=O)(=O)c1cccnc1Cl 8728657 XHCOLHODKBUAQD-UHFFFAOYSA-N 264.690 0.488 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(c2ncc(F)cn2)C1 92700293 MYWLVUVXWXJPHW-VIFPVBQESA-N 274.321 0.134 0 40 CCAB c1nc(N2CCCC2)ncc1CNCCN1CCOCC1 62718497 BAXJNXSFYYVWRH-UHFFFAOYSA-N 291.399 0.499 0 40 CCAB CCN1CCC(NC(=O)CNCCn2cccn2)CC1 72267813 RELOZSPIOJOCNP-UHFFFAOYSA-N 279.388 0.073 0 40 CCAB COCCS(=O)(=O)NCCOc1ccc(C)cc1 72230370 OEQPBPYVLGIZLR-UHFFFAOYSA-N 273.354 0.940 0 40 CCAB Cc1nc(C(=O)N2CCO[C@H](C(=O)O)C2)cs1 87428025 FVNMMGIFDDKHNZ-QMMMGPOBSA-N 256.283 0.377 0 40 CCAB O=C(COCC(F)(F)F)N[C@@H]1CCc2nccn2C1 97197447 IZNNUEVDPTXSPU-MRVPVSSYSA-N 277.246 0.893 0 40 CCAB NC(=O)OCCOC(=O)c1ccc(N2CCNC2=O)cc1 72313502 LNFYELFAZHSCLR-UHFFFAOYSA-N 293.279 0.468 0 40 CCAB Cn1ccnc1C[C@@H]1CCCN(S(C)(=O)=O)C1 84331602 LQABHDVFZBRHQO-JTQLQIEISA-N 257.359 0.634 0 40 CCAB OC[C@@H]1COCc2c1cnn2CC1CCOCC1 306134077 NDBBITUUSVMZGH-LLVKDONJSA-N 252.314 0.916 0 40 CCAB CCOC(=O)c1cnn2c([C@@H]3CNCCO3)ccnc12 503852203 UNYCZBURNJNVAJ-NSHDSACASA-N 276.296 0.567 0 40 CCAB C[C@@H](O)CNC(=O)c1nc2ccccc2c(=O)n1C 32091151 GCNQDOBHUTYCOG-MRVPVSSYSA-N 261.281 0.044 0 40 CCAB COC(=O)[C@H]1CN1S(=O)(=O)c1ccc(C)cc1 38919900 XVHSPJDUTHOVFO-RWANSRKNSA-N 255.295 0.541 0 40 CCAB CCOC(=O)[C@@]1(C)Oc2ccc(N)cc2NC1=O 72220816 PWTSZGLBLCQLQC-LBPRGKRZSA-N 250.254 0.922 0 40 CCAB COC[C@H](NS(=O)(=O)c1sc(C)cc1C)C(=O)O 381068319 ZTJMZSYLCVSKPB-QMMMGPOBSA-N 293.366 0.743 0 40 CCAB CC1CCN(C[C@@H]2OC[C@H](NC(=O)C3CC3)[C@H]2O)CC1 514289303 PPZVVRCAJGNAJH-MELADBBJSA-N 282.384 0.373 0 40 CCAB biogenic,in-vitro CN1CCN(c2ccc(C(=O)NC3CC3)cc2N)CC1 225439444 MZKOHIZGFGJWFK-UHFFFAOYSA-N 274.368 0.913 0 40 CCAB CCN(CC)C[C@@H]1OC[C@H](NC2CCCC2)[C@H]1O 514288892 LAPGNLHGNJDNMQ-MELADBBJSA-N 256.390 0.989 0 40 CCAB biogenic,in-vitro CC(C)n1cc(S(=O)(=O)N2CCNCC2)cn1 96525779 BKKWNMPDLWULPD-UHFFFAOYSA-N 258.347 0.058 0 40 CCAB CSCC[C@H](CO)NC(=O)CCCn1cccn1 230211422 YSGFZOLOFJOPAH-LLVKDONJSA-N 271.386 0.894 0 40 CCAB COC[C@@H]1CN(Cc2cccnc2)Cc2nnn(C)c21 96060615 ROZSQTZBQWFBTQ-LBPRGKRZSA-N 273.340 0.956 0 40 CCAB C[C@H](O)C(Br)(Br)S(C)(=O)=O 96520849 WRPZUDPNJQSDNW-VKHMYHEASA-N 295.980 0.855 0 40 CCAB CC(=O)N1CCC2(CC1)c1ncc(C)n1CCN2C 96144965 TWPYCBFABDIMST-UHFFFAOYSA-N 262.357 0.975 0 40 CCAB c1csc(N2[C@H](Cn3cncn3)C[C@@H]3CNCC[C@@H]32)n1 96185663 RCYRCVIRLSWPSQ-WOPDTQHZSA-N 290.396 0.992 0 40 CCAB CC(C)C(=O)N1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1 96248901 LQWROSWFUDQZGL-NEPJUHHUSA-N 276.340 0.549 0 40 CCAB O=C(O)CCCn1ccc(C(=O)N2CCCC2)n1 96528685 DQEBNCORQHHAEK-UHFFFAOYSA-N 251.286 0.984 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(Cc2scnc2C)C1 257239945 HRLULCCUQPZGOS-NSHDSACASA-N 282.413 0.561 0 40 CCAB Cc1cc(C(=O)N2CCOC[C@H]2c2ccn[nH]2)no1 257251266 JQBICQKKAUYIPO-NSHDSACASA-N 262.269 0.920 0 40 CCAB CO[C@H]1CCOC2(C1)CN(C(=O)c1n[nH]c3c1CCC3)C2 575404671 PDMZZPUXJOQJBV-JTQLQIEISA-N 291.351 0.918 0 40 CCAB CNC(=O)C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)C[C@@H]1O 585278654 PUKMOBOWILBZOB-CABZTGNLSA-N 298.289 0.534 0 40 CCAB CCCn1ncc(N)c1C(=O)NCCCN(C)C 685936185 JFKLDAMLMUUUPR-UHFFFAOYSA-N 253.350 0.557 0 40 CCAB CC(C)(C)OC(=O)N1CC(=O)N[C@@H]2CNCC[C@H]21 57219255 SHYRWTGDWRQYRC-RKDXNWHRSA-N 255.318 0.084 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(S(=O)(=O)c2cccs2)C1 96025289 WLTNXCDCCLJJSO-MRVPVSSYSA-N 295.407 0.556 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ccccc1F 5000204 OLFKCGLSLSRMIB-XCBNKYQSSA-N 268.244 0.877 0 40 CCAB NC(=O)CN1CCC2(CC1)NC(=O)c1ccccc1O2 12183426 YCFHBPMHDVFIJP-UHFFFAOYSA-N 275.308 0.086 0 40 CCAB O=S(=O)(C1CC1)N1CCC[C@@H](Oc2ncccn2)C1 575605037 KSALONPPHFGBMY-SNVBAGLBSA-N 283.353 0.812 0 40 CCAB NC(=O)C(=O)NC[C@](O)(c1ccoc1)c1cccs1 238940851 VZBPRJFOQOUPOG-LBPRGKRZSA-N 280.305 0.179 0 40 CCAB Cc1cccc(CN2CCCN(S(C)(=O)=O)CC2)n1 72368710 RROQRAMDDROVSH-UHFFFAOYSA-N 283.397 0.857 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1ccc2c(c1)OCO2 257291480 QHCMYMWBBPSYLW-GIPNMCIBSA-N 279.292 0.419 0 40 CCAB Cc1ncsc1C(=O)N[C@H]1CCCCNC1=O 40533911 DYPYAZYRJBJKGQ-QMMMGPOBSA-N 253.327 0.850 0 40 CCAB CC(=O)Nc1ccc(OCc2noc(C(N)=O)n2)cc1 32094355 UXLJFBSZXKZREK-UHFFFAOYSA-N 276.252 0.706 0 40 CCAB Cc1nnc(CN2CCC(CN3CCOCC3)CC2)n1C 52441677 VRTRERMMABFKQB-UHFFFAOYSA-N 293.415 0.668 0 40 CCAB CN(C)c1ccc(NC(=O)CN2CSCC2=O)cn1 22327061 BAZHJLUTROVUFL-UHFFFAOYSA-N 280.353 0.619 0 40 CCAB NC(=O)N1CCC[C@@H](C(=O)NCCCn2cccn2)C1 47663670 SVHLQBDVQQRBNZ-LLVKDONJSA-N 279.344 0.180 0 40 CCAB CN1CCC[C@H](CNC(=O)NC[C@@H]2CCCO2)C1 78797230 KXXIMSJKARLUEM-NEPJUHHUSA-N 255.362 0.806 0 40 CCAB O=C(O)CCC(=O)NN1C(=O)c2ccccc2C1=O 3097048 JQLHHDYCCVMMOQ-UHFFFAOYSA-N 262.221 0.179 0 40 CCAB NC(=O)Cn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21 4931722 OVTOESLLRQJTSX-BJMVGYQFSA-N 284.275 0.307 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NCCN(C)C)cc1 6614602 IWWPKDXSOQRWDH-UHFFFAOYSA-N 285.369 0.485 0 40 CCAB CNC(=S)NCc1ccc(CNC(=S)NC)cc1 6639475 WFSIMKQPIZWWHG-UHFFFAOYSA-N 282.438 0.874 0 40 CCAB C[C@H](Cn1cccn1)NCCC(=O)N1CCOCC1 72267739 LTWWGNLJNDGQDV-GFCCVEGCSA-N 266.345 0.110 0 40 CCAB CCCNC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 57525661 JOYNFKFRVHZAIV-UHFFFAOYSA-N 275.308 0.226 0 40 CCAB COc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1 36092295 LMLSSYWZBJKKEA-LBPRGKRZSA-N 289.291 0.844 0 40 CCAB biogenic,in-vitro C[C@@H](O)CN1CCN(CCC(=O)NC(C)(C)C)C[C@H]1C 72279677 MEOZEFQDBVZOIU-CHWSQXEVSA-N 285.432 0.678 0 40 CCAB CN1CCc2ccc(C(=O)Nc3cnn(CC(N)=O)c3)cc21 97108785 RIBPSSSMVQQHGU-UHFFFAOYSA-N 299.334 0.613 0 40 CCAB Cc1noc(C)c1CCC(=O)N1C[C@@H]2C[C@@H]1C(=O)O2 101452795 LMQLHPHVMZEYBS-GXSJLCMTSA-N 264.281 0.750 0 40 CCAB COC[C@@H](C)NC(=O)c1cc2c([nH]c1=O)CCCC2=O 29602629 FMMBYSPWRTWSRN-MRVPVSSYSA-N 278.308 0.659 0 40 CCAB COC(=O)[C@@H](O)C1CCN(CC(=O)OC(C)C)CC1 84621846 XJDKQOIEZMVILO-LBPRGKRZSA-N 273.329 0.184 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(c2ccccc2)=NN1 4247377 SNJAIWGPSMKOSM-UHFFFAOYSA-N 296.290 0.253 0 40 CCAB CCc1nsc(N2CCN([C@H](C)C(=O)O)CC2)n1 87633833 MLLSRFJWQGLGKI-MRVPVSSYSA-N 270.358 0.696 0 40 CCAB Cc1nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n1C 7234862 KNFFWWQAYRUXEZ-ZETCQYMHSA-N 271.346 0.435 0 40 CCAB CNc1nc(N2CCC(O)(CO)CC2)nc2c1CCC2 67713749 MDGGEWXJKRCDRJ-UHFFFAOYSA-N 278.356 0.331 0 40 CCAB CSCCCN1CCN(C(=O)C(=O)NC2CC2)CC1 71924074 QMSKIKYRCBRMOE-UHFFFAOYSA-N 285.413 0.162 0 40 CCAB CCn1nccc1[C@H]1C(C(N)=O)=C(C)Nc2ncnn21 17007147 VZZLOZDLVGIAJO-JTQLQIEISA-N 273.300 0.269 0 40 CCAB c1ncn(C[C@@H]2CN(C[C@@H]3CCCCO3)CCO2)n1 69876305 BSLZZOFCKBFXRT-STQMWFEESA-N 266.345 0.548 0 40 CCAB CN1CCN(C(=O)CCNC(N)=O)c2ccc(F)cc21 95985921 JSYMNLLXYDRAFC-UHFFFAOYSA-N 280.303 0.667 0 40 CCAB Cc1ccc(C(=O)O[C@@H]2C[C@@H](C)OC2=O)c(=O)[nH]1 95956742 GGDUXHFSSYIDPS-VXNVDRBHSA-N 251.238 0.544 0 40 CCAB O=C(NCc1ccccn1)c1cc2n(n1)CCCO2 77866121 NBEJPZIOZYAQGB-UHFFFAOYSA-N 258.281 0.991 0 40 CCAB COC[C@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218536638 ZOMIGFUFSAILRV-WOPDTQHZSA-N 273.329 0.680 0 40 CCAB CCOC(=O)[C@]1(CN)C[C@H]1S(=O)(=O)c1ccccc1 217976230 KOLDXKXKLBOTEC-YPMHNXCESA-N 283.349 0.741 0 40 CCAB COC[C@@H](C)NC(=O)c1nnn(-c2ccc(F)cc2)n1 75163549 HECTWLXXSINXBU-MRVPVSSYSA-N 279.275 0.566 0 40 CCAB Cc1nn(C)c2cn([C@H](C)C(=O)NC[C@@H]3CCCO3)nc12 41124253 GUTMHDZJQSBHMD-MNOVXSKESA-N 291.355 0.934 0 40 CCAB C[C@]1(c2ccco2)NC(=O)N(CCS(C)(=O)=O)C1=O 49001996 HDGJRBMOQUMGPO-LLVKDONJSA-N 286.309 0.091 0 40 CCAB Cc1ccnc(NC(=O)[C@H]2CS[C@H](C)C(=O)N2)c1 227115453 HKCRZBDNQPDLEC-RKDXNWHRSA-N 265.338 0.949 0 40 CCAB Cc1nc2ccc(=NCCc3c(C)nn(C)c3C)[nH]n2n1 330032269 KNTOBAWJTDDWMC-UHFFFAOYSA-N 285.355 0.860 0 40 CCAB CN(C)C(=O)CN1CCC2(C1)CN(CC1CCOCC1)C2 96202640 LNPJQBRFAHPISG-UHFFFAOYSA-N 295.427 0.509 0 40 CCAB O=S(=O)(NC[C@H]1CCC[C@]2(CCNC2)O1)C1CC1 96208411 ZLBAJZUIFVKYNV-ZYHUDNBSSA-N 274.386 0.369 0 40 CCAB COC[C@]12CCCO[C@H]1CCN(S(=O)(=O)N(C)C)C2 96039169 SZZNMEFQXXLDHG-NWDGAFQWSA-N 292.401 0.310 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@]2(C)NCCC[C@@H]12 257318292 VNGOMRWYHZGCPU-YPMHNXCESA-N 253.346 0.256 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)NCC2CC2)n(C)c1 26206799 QNDSTKPYQCETIA-UHFFFAOYSA-N 271.342 0.073 0 40 CCAB O=C(COc1ccc(F)cc1)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257300493 RUNDKMGYKDTPEC-YRGRVCCFSA-N 283.299 0.595 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2cscn2)[C@H]1O 257214721 CNERBXJIPWFMFI-SZEHBUNVSA-N 256.327 0.801 0 40 CCAB CCOC[C@H]1CCOC12CN(CC(=O)N1CCCC1)C2 253386049 VKZBVCCDGZCXKY-CYBMUJFWSA-N 282.384 0.736 0 40 CCAB C[C@@H]1CN(C(=O)NC[C@@H]2CCCNC2=O)CC[C@H]1C(=O)O 626765423 QXACATRISDONTH-OUAUKWLOSA-N 297.355 0.265 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)C(C)(C)OC 585288017 MQSSXMXXIUQNHX-MXWKQRLJSA-N 275.345 0.299 0 40 CCAB Nc1cn(CC(F)F)nc1C(=O)NC[C@@H]1CCCO1 685936299 PBICKQBWHOWTKA-ZETCQYMHSA-N 274.271 0.639 0 40 CCAB Cc1cc(NC(=O)CN[C@H]2CCc3ncnn3C2)no1 69628210 UVMDUXQUPWMMHK-VIFPVBQESA-N 276.300 0.118 0 40 CCAB C[C@H]1CN(C(=O)Cn2cnc3ccsc3c2=O)CCO1 29906360 FYCUXPZNASHHDZ-VIFPVBQESA-N 293.348 0.705 0 40 CCAB Cc1cc(NC(=O)C(=O)NCC[C@H](O)C(C)(C)C)no1 75157817 MBYKDLQMJYOGTM-VIFPVBQESA-N 283.328 0.835 0 40 CCAB O=C(O)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 76578450 XGBMPHLGLAKMPK-MRVPVSSYSA-N 299.304 0.511 0 40 CCAB CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 95953976 DMQWDRJKWGFXOR-UHFFFAOYSA-N 269.345 0.476 0 40 CCAB O=C([C@@H]1CC=CCC1)N1CCC(N2C(=O)CNC2=O)CC1 585332305 REOPDSDBMJOMSH-LLVKDONJSA-N 291.351 0.886 0 40 CCAB COC[C@H](O)CN1CCN(CC(F)(F)C(F)F)CC1 79350347 CPYPPJMBUPPQSZ-SECBINFHSA-N 288.285 0.512 0 40 CCAB COCCN[C@H](CC(=O)Nc1cccnc1)C(=O)O 5258810 JMBCLAIFICOCDC-SNVBAGLBSA-N 267.285 0.099 0 40 CCAB Cc1csc(CCNC(=O)[C@@H]2CNCCO2)n1 19746421 UWJAFEILFMGZBP-VIFPVBQESA-N 255.343 0.099 0 40 CCAB CC1(C)CCC[C@]2(C)[C@@H]1[C@H](O)C=C(CO)[C@@]2(O)C(=O)O 248019553 LZNVQLZWBFBDBG-YIKOMLBNSA-N 284.352 0.928 0 40 CCAB biogenic,in-vitro O=C(NC1CN(c2cnccn2)C1)c1cccnc1 1888843750 BXDYSQHJPWQEFK-UHFFFAOYSA-N 255.281 0.490 0 40 CCAB Cc1cnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)s1 1889095498 ONYQBFISSHMXMR-NSHDSACASA-N 297.380 0.516 0 40 CCAB CN(CC1CCCCC1)C(=O)Cn1ccc(=O)[nH]c1=O 29290907 RIYGWNUFGNKOSV-UHFFFAOYSA-N 279.340 0.575 0 40 CCAB O=C(c1ccc(OCC2CCOCC2)nc1)N1CC(O)C1 245108370 STTSLSQIXOIVAF-UHFFFAOYSA-N 292.335 0.704 0 40 CCAB CN1C[C@H]2CN(C(=O)c3cccnc3)CC[C@@H]2OCC1=O 2037984678 JSPLEDLGLNMFGC-STQMWFEESA-N 289.335 0.401 0 40 CCAB COc1ccc(C(=O)N[C@@H](C(N)=O)c2nnc(C)o2)cc1 27026330 NCZAFKFYZVTHKQ-JTQLQIEISA-N 290.279 0.343 0 40 CCAB Cc1ccc(=O)n(CC2CN(c3ncnc4[nH]ccc34)C2)n1 585603035 FJXULYXWMHGMIN-UHFFFAOYSA-N 296.334 0.959 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(c2cc(C3CC3)ncn2)C1 641290604 YPRJODMLXSVWSI-LLVKDONJSA-N 296.396 0.872 0 40 CCAB COc1ccc(C[C@H](N)C(=O)N2CCOCC2)cc1 1679150 SSJDLHXMKXBTLO-ZDUSSCGKSA-N 264.325 0.424 0 40 CCAB OC[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]([C@@H]51)[C@](Br)([C@H]32)C41OCCO1 239562622 GKFSJWRNCCEHKK-ZDYUHPSFSA-N 285.137 0.607 0 40 CCAB CCCS(=O)(=O)N[C@@H](Cc1ccccc1)C(N)=O 51137606 SFVFYYBXUJCPCF-NSHDSACASA-N 270.354 0.412 0 40 CCAB Cn1c(=O)n(CC(=O)N2CCSCC2)c2ccccc21 40542175 XBDUKJNCZSAYAU-UHFFFAOYSA-N 291.376 0.915 0 40 CCAB CCOC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12 32666305 RPMRLZOXOHFQFV-UHFFFAOYSA-N 290.275 0.653 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccccc1F 423273 AATQSTCVHWGDRQ-UHFFFAOYSA-N 299.283 0.312 0 40 CCAB Nc1nccnc1C(=O)NC[C@@H](O)COc1ccccc1 41333112 FSCDHUWWJLQNIJ-SNVBAGLBSA-N 288.307 0.229 0 40 CCAB Cc1cc(C)n(CCCNC(=O)C2=NN(C)C(=O)CC2)n1 23246697 IGWUSDZPNKQJRW-UHFFFAOYSA-N 291.355 0.614 0 40 CCAB CCNc1nc(NC(C)C)nc(N(C#N)CC(=O)OC)n1 206675 GTSYVVADYACKST-UHFFFAOYSA-N 293.331 0.584 0 40 CCAB O=C1C=CC(=O)N1CCCCCN1C(=O)C=CC1=O 1724693 XNMVBFGQPBLPKO-UHFFFAOYSA-N 262.265 0.007 0 40 CCAB O=C(NCc1ccnc(-n2ccnc2)c1)c1ccc[nH]c1=O 54628246 CFTNBHUBDZEZBZ-UHFFFAOYSA-N 295.302 0.886 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)N[C@H]1CCS(=O)(=O)C1 42869896 JVRGLIRWVOZBOF-MNOVXSKESA-N 290.385 0.242 0 40 CCAB CC(=O)N[C@@H](C(=O)NCc1nnc2n1CCC2)C(C)C 54888674 KFAGCXJJGVDVMQ-GFCCVEGCSA-N 279.344 0.001 0 40 CCAB C[C@@H](OC(=O)c1cc2c(s1)CCC2)C(=O)NC(N)=O 4462347 GJBLANUSAVBEMJ-ZCFIWIBFSA-N 282.321 0.977 0 40 CCAB NC[C@H]1CCCCN1C(=O)c1cccc(C(N)=O)c1 44542071 GNBKTPDVBMZMIV-GFCCVEGCSA-N 261.325 0.739 0 40 CCAB CCCn1c(S[C@@H]2C[C@@H](C)OC2=O)n[nH]c1=O 12774579 SSBZGGCDZOMQNH-RNFRBKRXSA-N 257.315 0.778 0 40 CCAB O=C(O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 100664078 QVKBNBWTDBEIPL-FBZUMHIXSA-N 261.277 0.514 0 40 CCAB C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1 12794324 UQLFEURADFXIOK-SECBINFHSA-N 291.282 0.553 0 40 CCAB O=C(CN1CCC(O)CC1)NC(=O)NCc1cccs1 21671797 ITPXSSIQPDHEGQ-UHFFFAOYSA-N 297.380 0.531 0 40 CCAB C[C@H](C(=O)NC[C@H]1CCN(C2CC2)C1)n1cncn1 44934397 QSPFTOJLCGSHKU-GHMZBOCLSA-N 263.345 0.440 0 40 CCAB O=C(O)[C@@H]1CC(=O)N(CCc2ccc3c(c2)OCO3)C1 44979028 ZBZHMLIBVJMQJH-SNVBAGLBSA-N 277.276 0.891 0 40 CCAB Cc1ccoc1C(=O)NC1CCN([C@@H](C)C(N)=O)CC1 58304772 NUTQTZPSOTXOFP-JTQLQIEISA-N 279.340 0.656 0 40 CCAB CC(C)NC(=O)[C@H](C)OC(=O)C1=NN(C)C(=O)CC1 57733934 CYUUEMSZBPZFEQ-QMMMGPOBSA-N 269.301 0.051 0 40 CCAB NC(=O)NC(=O)CSc1nc(-c2cccs2)n[nH]1 2636817 NOFXLGXPRRLVML-UHFFFAOYSA-N 283.338 0.820 0 40 CCAB COC(=O)c1ccc(C(=O)N[C@H]2CCCNC2=O)cc1 49497793 KTJANXMIWUEGOP-NSHDSACASA-N 276.292 0.482 0 40 CCAB COCCCC(=O)NS(=O)(=O)c1cccc(OC)c1 49515840 CQBOTYLGLHSQNU-UHFFFAOYSA-N 287.337 0.927 0 40 CCAB C[C@H](OC(=O)c1ccccc1S(C)(=O)=O)C(N)=O 5534607 RKWJYADXZCGDMM-ZETCQYMHSA-N 271.294 0.121 0 40 CCAB COc1ccc(CS(=O)(=O)c2nc[nH]n2)cc1 5702670 KCVPBNPFYJAIED-UHFFFAOYSA-N 253.283 0.787 0 40 CCAB CC(=O)N[C@H](C(=O)Nc1ccc(C(N)=O)cc1)C(C)C 15498098 RNUFNHDBDGYZHS-LBPRGKRZSA-N 277.324 0.885 0 40 CCAB COCc1cc(C(=O)N[C@]2(C(=O)O)CCSC2)no1 90253348 AJAFUQIRHQZYRV-LLVKDONJSA-N 286.309 0.511 0 40 CCAB C[C@@H](Sc1nnnn1-c1ccc(C(=O)O)cc1)C(=O)O 19854477 OHKXCAFMCSYUAY-ZCFIWIBFSA-N 294.292 0.926 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC[C@@H]2C(=O)O 91303181 HHTDYNSRUVDABW-SECBINFHSA-N 298.339 0.834 0 40 CCAB O=C(c1ccco1)N1CCN(c2ncnc3[nH]ncc23)CC1 8215861 HYCAWNBWJZOMMS-UHFFFAOYSA-N 298.306 0.908 0 40 CCAB Cc1cc(C)n(C[C@@H]2CN(CCn3cncn3)CCO2)n1 69349739 LMTINXGEFRSTLM-AWEZNQCLSA-N 290.371 0.492 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCCC[C@H]1Cn1cccn1 71865336 NPKMCFQCTKNMAA-LBPRGKRZSA-N 299.396 0.699 0 40 CCAB COc1cc(F)ccc1NS(=O)(=O)N1CCOCC1 83923452 LDDFTKAFMGPNHX-UHFFFAOYSA-N 290.316 0.823 0 40 CCAB COc1cccc(C(=O)N2CCOC[C@H]2C(=O)O)c1OC 88375739 HOKJSGXTFXARAX-JTQLQIEISA-N 295.291 0.629 0 40 CCAB O=S1(=O)CCN(c2nc(C3CC3)ns2)CC1 84136939 LLIAXWMOENOSHO-UHFFFAOYSA-N 259.356 0.650 0 40 CCAB Cc1nnc([C@H](NC(=O)c2ccccc2C)C(N)=O)o1 72238474 NWVNGZCLOXHRKV-SNVBAGLBSA-N 274.280 0.643 0 40 CCAB Cc1noc(COCC(=O)N2C[C@H](C)[C@@H](N(C)C)C2)n1 76050882 ZNOMNZBGXDXLPY-ONGXEEELSA-N 282.344 0.303 0 40 CCAB COc1ncccc1NC(=O)N[C@H]1CCC[C@@H]1C(N)=O 76069236 GGECPCDMQGGKDC-IUCAKERBSA-N 278.312 0.866 0 40 CCAB C[C@H](NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)C(=O)O 235497444 LOUMEWPLJSHQTK-VCQFTWBDSA-N 253.254 0.099 0 40 CCAB CC(=O)Nc1nnc(S(=O)(=O)NCCC(C)C)s1 36182727 VJUUARUNDTVOLG-UHFFFAOYSA-N 292.386 0.821 0 40 CCAB CC(=O)OC[C@@H]1C=C[C@H](n2cnc3c(=O)[nH]cnc32)O1 38273739 GPXQOAZINYNULZ-DTWKUNHWSA-N 276.252 0.136 0 40 CCAB CCN(CC)S(=O)(=O)c1cncc(C(=O)O)c1 79006683 WKKMGNHUKUZZSG-UHFFFAOYSA-N 258.299 0.810 0 40 CCAB CC[C@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@H]12)[C@@H]43 31157309 GRJLGDWPUYQSHL-LLXSTJKQSA-N 278.260 0.834 0 40 CCAB biogenic,in-vitro O=C(Nc1nc2ccccc2[nH]1)[C@H]1CCS(=O)(=O)C1 44872058 OSZCRLHMURPQLF-QMMMGPOBSA-N 279.321 0.936 0 40 CCAB C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CN 79419984 FAGSXCQYWCGBOP-SECBINFHSA-N 257.334 0.413 0 40 CCAB O=C(NCc1cccs1)C(=O)NC[C@@H](O)c1ccoc1 75171944 YSZXLENJNNMQJS-LLVKDONJSA-N 294.332 0.807 0 40 CCAB CNC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 45163850 ZAWNRMNQOWYQFE-SNVBAGLBSA-N 288.303 0.821 0 40 CCAB C[C@@H]1CN=C(N2CCN(C(=O)Cn3cccn3)CC2)S1 96443748 NCDCQLYZICQQSE-LLVKDONJSA-N 293.396 0.519 0 40 CCAB O=C(O)Cn1ncc(N2CCCC2)c(Cl)c1=O 96516174 FBNPKDNRSVQHLO-UHFFFAOYSA-N 257.677 0.582 0 40 CCAB COCC(=O)N1CCCn2nnc(COCC3CC3)c2C1 96058857 CTXSQOSMRKHFGM-UHFFFAOYSA-N 294.355 0.583 0 40 CCAB Cc1ocnc1C(=O)N[C@@H]1CCc2nnc(C)n2C1 97198405 CZYZPYMDZZOZRR-SECBINFHSA-N 261.285 0.628 0 40 CCAB C[C@H]1N(C)C(=O)COC12CCN(C(=O)c1ccno1)CC2 96070244 JBYYDSMQGCCFOS-SNVBAGLBSA-N 293.323 0.527 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)c1cnccn1)C2 97198606 TTYGESMLQLMTLR-SNVBAGLBSA-N 257.297 0.726 0 40 CCAB CCc1nc(=NC(=O)NCC2(N)CCCCC2)o[nH]1 333247452 BXNOKIMFUCROQI-UHFFFAOYSA-N 267.333 0.837 0 40 CCAB COc1cc(CCC(=O)N[C@@H](CO)C(C)C)on1 230203081 CUFYGCKKYQLEDN-JTQLQIEISA-N 256.302 0.749 0 40 CCAB biogenic CN(Cc1ccco1)C(=O)Cn1ccnc1S(C)(=O)=O 96444625 BMOVTNKWWVYLHM-UHFFFAOYSA-N 297.336 0.538 0 40 CCAB NC(=O)c1csc(C(=O)N[C@H]2CCCCNC2=O)c1 53478275 AWWOJQOSNNZZGK-QMMMGPOBSA-N 281.337 0.246 0 40 CCAB CN(C)C(=O)C1(C)CCN(C(=O)c2cnn(C)c2)CC1 257257605 KQJRVZSJSQIMQW-UHFFFAOYSA-N 278.356 0.751 0 40 CCAB CN(C)c1nc(=O)n(C[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)n1C 255189385 PLSDLSLECBOJCL-DCAQKATOSA-N 278.356 0.444 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](CO)[C@H]1c1ccc2c(c1)OCO2 252516671 VWTSPLBFTNYQJR-GGZOMVNGSA-N 270.306 0.534 0 40 CCAB CCCN1CCCN(C(=O)c2cnnn2CC)CC1=O 294834934 HLNAUSQQFWZCQE-UHFFFAOYSA-N 279.344 0.383 0 40 CCAB CNC(=O)[C@H]1COC2(CN(C(C)C)C2)CN1CC1CC1 585109204 CWGKWGREUNTIRP-CYBMUJFWSA-N 281.400 0.306 0 40 CCAB CC(C)N1Cc2ccnn2[C@@H](CCNS(C)(=O)=O)C1 585112151 JGEHFEUWFVHULK-LBPRGKRZSA-N 286.401 0.588 0 40 CCAB CS(=O)(=O)Nc1ccc(N2CCOCC2)cc1 70237866 ZHJKCLRTZSGCEW-UHFFFAOYSA-N 256.327 0.895 0 40 CCAB CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccnc1 72368801 HXSWWJVEPQWREL-NSHDSACASA-N 283.353 0.371 0 40 CCAB CN1CCCN2CCN(CCCN(C)CC1)CC2 39318772 QMRWQYZNYCDEBG-UHFFFAOYSA-N 254.422 0.261 0 40 CCAB Cc1cnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)nc1 301812510 FEZAGGFTMZDKIP-ZDUSSCGKSA-N 290.367 0.860 0 40 CCAB COc1ccc(C[C@@H](C)NC(C)=O)cc1S(N)(=O)=O 34225971 KDHJIWMGQFZAOV-MRVPVSSYSA-N 286.353 0.410 0 40 CCAB CN(C[C@@H]1COCCO1)C1=NS(=O)(=O)c2ccccc21 1647278047 ABWMNWQNDBLBDQ-SNVBAGLBSA-N 296.348 0.483 0 40 CCAB O=C1O[C@]2(O)c3ccccc3C(=O)N2N2CCC[C@@H]12 5015069 NMDDAIMQDGFEGR-GXFFZTMASA-N 260.249 0.181 0 40 CCAB CCOCCCNC(=O)Nc1c(C)nc2ncnn2c1O 13364690 XDMJUNKNIOCZQW-UHFFFAOYSA-N 294.315 0.686 0 40 CCAB Cc1cc(=O)[nH]c(-n2nc(O)c3ccccc3c2=O)n1 17952344 FWPKOXXVFKMVNU-UHFFFAOYSA-N 270.248 0.483 0 40 CCAB NCCOB1c2ccccc2CCc2ccccc21 169872833 MOODMZHDPAUMDC-UHFFFAOYSA-N 251.138 0.866 0 40 CCAB COc1ccc(OCCNS(=O)(=O)N(C)C)cc1 4491387 HYPUOIIZFKOSQC-UHFFFAOYSA-N 274.342 0.470 0 40 CCAB C[C@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)c1cccnc1 121889217 CUKTZMSOIKSEMP-VHSXEESVSA-N 268.338 0.729 0 40 CCAB Cc1nnc(CNC(=O)C(=O)NCCc2ccccc2)o1 38717601 SCLDAZJARUYXRD-UHFFFAOYSA-N 288.307 0.353 0 40 CCAB C[C@@H](C(=O)O)N1CCN(C(=O)c2ccccc2)CC1 20180651 HZJGKMJTEFDHCR-NSHDSACASA-N 262.309 0.918 0 40 CCAB O=C(NC[C@@H](O)COc1ccccc1)c1cnccn1 40514212 BGURVYXSWZBGCY-LLVKDONJSA-N 273.292 0.646 0 40 CCAB Cc1cc(=O)[nH]c(=O)n1-c1ccc(CC(=O)O)cc1 189452 UDNPAIWPWOQLJC-UHFFFAOYSA-N 260.249 0.461 0 40 CCAB Cn1cc(CCCn2c(-c3ncccn3)noc2=O)cn1 79071458 LDCMTKDOYIRWFW-UHFFFAOYSA-N 286.295 0.660 0 40 CCAB CN(C)C1(CNC(=O)CN2CSCC2=O)CCCC1 42762802 VTXYYOQLOXGABT-UHFFFAOYSA-N 285.413 0.510 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)CN1 42768924 LTPCBDOQWALLLC-RYUDHWBXSA-N 279.292 0.756 0 40 CCAB CN(c1ccccc1C(=O)O)S(=O)(=O)c1cn[nH]c1 37744475 PZEFLOHMBFCTJQ-UHFFFAOYSA-N 281.293 0.933 0 40 CCAB CCN(CC)C(=O)c1cc(OCC(=O)N(C)C)n(C)n1 57312643 GGGSXTNDLICLNN-UHFFFAOYSA-N 282.344 0.369 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)C 35162811 JHLCGIGZERRXFE-JTQLQIEISA-N 286.372 0.853 0 40 CCAB CN1C=CC(I)=C(C(N)=O)C1 43919362 AVGQBXXNIMOCOD-UHFFFAOYSA-N 264.066 0.620 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100163245 BDISLHPIKVZWDN-JBDRJPRFSA-N 255.270 0.918 0 40 CCAB NC(=O)c1cccc(NC(=O)CN2CSCC2=O)c1 12671407 SVMUYPISGLOEIE-UHFFFAOYSA-N 279.321 0.257 0 40 CCAB CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl 27935181 IVZKDKWRBJKVPT-UHFFFAOYSA-N 283.758 0.652 0 40 CCAB CC(=O)N[C@H]([C@H]1C(=O)NN=C1C)C(Cl)(Cl)Cl 100989715 XFTHKTNRRGKVAM-NTSWFWBYSA-N 286.546 0.983 0 40 CCAB CC(C)CCN1C[C@H](C(=O)N2CCN(C)CC2)CC1=O 59835278 NFPWAVKTNLGBQT-CYBMUJFWSA-N 281.400 0.655 0 40 CCAB Cc1nnc2ccc(N[C@H]3CCC[C@H]3C(N)=O)nn12 95429720 DIJLQERGRNEOFD-BDAKNGLRSA-N 260.301 0.499 0 40 CCAB Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 29389965 LAGNQECGHYBSCQ-JTQLQIEISA-N 259.265 0.030 0 40 CCAB NC(=O)NC(=O)CN1CCO[C@@H](c2ccccc2)C1 29533399 AILPXPLLASCFOA-LLVKDONJSA-N 263.297 0.255 0 40 CCAB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)N1CCC1 69901994 PATLQTQVRQIEFX-ZIAGYGMSSA-N 279.384 0.694 0 40 CCAB C[C@H](CO)NC(=O)NCCOc1ccc2c(c1)OCO2 48542890 YCBDLGNEXLKBFT-SECBINFHSA-N 282.296 0.474 0 40 CCAB C[C@@H](C(=O)NC(=O)NC1CC1)N1CCO[C@H](C)C1 12344613 DBHCSKNRNVKDFY-BDAKNGLRSA-N 255.318 0.084 0 40 CCAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCCO)o1 97255440 YMTLOWLLVNHNIX-UHFFFAOYSA-N 290.341 0.079 0 40 CCAB Cn1nccc1CN[C@@H]1CCCCC[C@@H]1C(N)=O 97375127 WENHXRFQTOSTHC-NWDGAFQWSA-N 250.346 0.944 0 40 CCAB COCCOCCCNS(=O)(=O)N1CCC[C@@H](C)C1 65604329 QLDSOZDESVEFQK-GFCCVEGCSA-N 294.417 0.606 0 40 CCAB CCCn1c(=O)oc(=O)c2cnc(SC)nc21 66323263 NWRVFNMDGCWLFD-UHFFFAOYSA-N 253.283 0.877 0 40 CCAB COc1cc(C(=O)O)cc(NS(C)(=O)=O)c1OC 71790261 KYWRGYORRNKLFJ-UHFFFAOYSA-N 275.282 0.774 0 40 CCAB in-vitro CN1CCN(C(=O)C[C@@H]2COc3ccccc3O2)CC1 19874589 FRSIOLNYJUMIKE-GFCCVEGCSA-N 276.336 0.991 0 40 CCAB CN(CC(=O)NC1CC1)C(=O)CN(C)c1ccccc1 16334464 YBXOVGALXVKHSJ-UHFFFAOYSA-N 275.352 0.860 0 40 CCAB COC(=O)CCN(Cc1nccn1C)C[C@H]1CCCO1 71908322 WCRGDIYHGSGHAP-GFCCVEGCSA-N 281.356 0.964 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)N1CCC(C2OCCO2)CC1 69260874 YAYAMGPHDOBYGZ-JTQLQIEISA-N 299.371 0.306 0 40 CCAB O=C(COCC1CC1)N1CCCN(c2cccnn2)CC1 70037142 KAEJTWQUOYYHJQ-UHFFFAOYSA-N 290.367 0.942 0 40 CCAB C[C@@H](NCCn1cccn1)C(=O)NC[C@H]1CCCO1 70016030 GJHYGFHGUAPTQK-VXGBXAGGSA-N 266.345 0.156 0 40 CCAB O=c1onc(-c2ncccn2)n1C[C@H]1CCCCO1 69456452 ZENGHLGVDAVQHZ-SECBINFHSA-N 262.269 0.862 0 40 CCAB CC1CCN(C[C@H](O)CN2CCc3c(ncn3C)C2)CC1 69463644 ILYLNAGSWAOQAO-AWEZNQCLSA-N 292.427 0.871 0 40 CCAB CC(C)c1noc(CN2CCN(CCO)CC2)n1 96794830 MDRLFCIYOXHAQB-UHFFFAOYSA-N 254.334 0.303 0 40 CCAB O=C1C[C@@H](N2CCN(c3ccccc3)CC2)C(=O)N1 17877569 UEVUCNWNHLDHGC-GFCCVEGCSA-N 259.309 0.224 0 40 CCAB COc1ccccc1S(=O)(=O)N[C@H](CN)C1CC1 87384078 JOEDUUYUKFGUPW-SNVBAGLBSA-N 270.354 0.711 0 40 CCAB CCN1C[C@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O 72234833 GDFOIQHKBXZBRX-VXGBXAGGSA-N 291.355 0.310 0 40 CCAB Cc1cc(F)ccc1C(=O)NC[C@@H](O)CN1CCOCC1 95975991 KQMWLOJAOFPHSP-CYBMUJFWSA-N 296.342 0.557 0 40 CCAB O=C(Cn1cc(C(=O)O)ccc1=O)NC1CCCC1 20563429 XTQSYCFYUAKBNE-UHFFFAOYSA-N 264.281 0.605 0 40 CCAB O=C(O)COc1ccccc1CNCCN1CCOCC1 62718520 QXHCKVBWCUGFKB-UHFFFAOYSA-N 294.351 0.572 0 40 CCAB c1cnc(C[C@H]2COCCN(Cc3cnc[nH]3)C2)cn1 72388203 FWLYDIYEADAAIW-GFCCVEGCSA-N 273.340 0.891 0 40 CCAB CC(=O)N1CCn2c(nnc2[C@@H]2CCCN(C(C)=O)C2)C1 72352917 YOWAJZDBOLPBID-GFCCVEGCSA-N 291.355 0.366 0 40 CCAB C[C@@H]1CN(CC(=O)NC[C@@H](C)n2cncn2)C[C@@H](C)O1 72398037 PSDPGBXDKBJBDA-IJLUTSLNSA-N 281.360 0.065 0 40 CCAB CN1CCO[C@](C)(C(=O)N(CCO)Cc2ccccc2)C1 72379351 HBKJGFCKJNTJBX-INIZCTEOSA-N 292.379 0.728 0 40 CCAB O=C(O)C1=C(c2ccccc2)S(=O)(=O)CCO1 32594000 YGKYSUCWAWONHN-UHFFFAOYSA-N 254.263 0.885 0 40 CCAB Cc1c(-n2cnnc2)cc(C(=O)O)cc1-n1cnnc1 70461771 DNHHUPSEJTUPQT-UHFFFAOYSA-N 270.252 0.855 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CN 218555624 LVATTWMCPHVLCD-UTUOFQBUSA-N 288.800 0.897 0 40 CCAB Cc1ccnc(NC(=S)NCCCN2CCOCC2)n1 225175437 YGGPXTPKSWZFHI-UHFFFAOYSA-N 295.412 0.794 0 40 CCAB CNC(=O)NC(=O)CSCCC(=O)OC(C)(C)C 225642491 GKEXBFSMALSMTE-UHFFFAOYSA-N 276.358 0.907 0 40 CCAB CCn1ccc(NC(=O)CNC(=O)c2cc(C)nn2C)n1 40757761 VUXYBIRIYGOULK-UHFFFAOYSA-N 290.327 0.313 0 40 CCAB NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1 85389711 OJGZDWKMCYQIIE-UHFFFAOYSA-N 265.338 0.815 0 40 CCAB O=C(c1ccnnc1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96184815 YJFAQVOEIVMCSK-OLZOCXBDSA-N 296.334 0.760 0 40 CCAB CCC(=O)N1CCC2(CC1)COCCN2CCN(C)C 96226189 XZSYVGUXXOIJEQ-UHFFFAOYSA-N 283.416 0.651 0 40 CCAB Cc1ccnc(NC(=O)CNC(=O)c2cc(C)nn2C)c1 96192413 QUQSUWSPCZXEQQ-UHFFFAOYSA-N 287.323 0.800 0 40 CCAB OCCN1CCO[C@@]2(CCCN(c3cnccn3)C2)C1 96226800 GCBRDQIWKSQZKB-AWEZNQCLSA-N 278.356 0.140 0 40 CCAB c1cnc(NC[C@H]2CO[C@@]3(CNCCOC3)C2)cn1 96078484 JFZWVWXIZGDYGZ-WCQYABFASA-N 264.329 0.284 0 40 CCAB Cn1nccc1C(=O)NCCC(=O)N1CCSCC1 96192404 LASOOKHTPCMAHC-UHFFFAOYSA-N 282.369 0.115 0 40 CCAB Cc1cccnc1C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257251472 JQXRXTJSDHQVML-CKYFFXLPSA-N 250.298 0.394 0 40 CCAB CC(=O)NCc1cnc([C@H]2CCN(c3ncccn3)C2)[nH]1 257320006 VUYIKNGVZCRTRY-NSHDSACASA-N 286.339 0.830 0 40 CCAB CN(C)[C@@H]1CN(C(=O)COc2cccc(F)c2)C[C@H]1O 257210065 BSZAHHPTNAUKTC-CHWSQXEVSA-N 282.315 0.338 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H]2[C@H](Cn3cccn3)CC[C@H]21 253490477 IVDSREPZQQNFEC-YNEHKIRRSA-N 299.396 0.712 0 40 CCAB Nc1cccc([C@H]2CN(C(=O)c3cccnn3)CCO2)n1 257333913 YDRCPPHTMFYCEW-GFCCVEGCSA-N 285.307 0.668 0 40 CCAB CO[C@@H]1CSC2(C1)CN(C(=O)[C@@H]1CCOC1)C2 575404090 PTTUWLVTDRMKEW-ZJUUUORDSA-N 257.355 0.756 0 40 CCAB CCCCc1ncc(CN(C)C[C@@H]2COC[C@@H](O)[C@H]2O)[nH]1 585292286 ZVAYQMLCOSRUGS-KYOSRNDESA-N 297.399 0.552 0 40 CCAB Cc1nc(C(=O)N2CC[C@@]3(CCCO3)C(=O)C2)co1 585288979 MAONWVLKCGIPCC-ZDUSSCGKSA-N 264.281 0.947 0 40 CCAB C[C@@H](N)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 70415080 BPNJWUJBELVABY-RKDXNWHRSA-N 258.347 0.158 0 40 CCAB NC(=O)NC(=O)CN1CCC[C@@H]1C[C@H](O)c1cccs1 75105960 LQALPMOZFNUFOT-ZJUUUORDSA-N 297.380 0.831 0 40 CCAB Cn1cccc1[C@H](O)CNC(=O)C(=O)Nc1ccccc1 75155140 UFWWNUXJXOEBIR-CYBMUJFWSA-N 287.319 0.813 0 40 CCAB CCN(CC)CCCN1CCS(=O)(=O)C[C@@H]1C 191793845 DKJMFSUSNCPPDP-LBPRGKRZSA-N 262.419 0.837 0 40 CCAB NCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2571373 DZBHIIZGJUBURO-LBPRGKRZSA-N 275.308 0.629 0 40 CCAB CC(C)NC(=O)NCc1ccc(C(=O)OCC(N)=O)cc1 5561885 LHMSVWZFFUOPKW-UHFFFAOYSA-N 293.323 0.536 0 40 CCAB CC(=O)O[C@@H]1S[C@@H](OC(C)=O)[C@@H]2OC(=O)O[C@H]12 5574479 KLLNIGSJTTUBHJ-ULAWRXDQSA-N 262.239 0.416 0 40 CCAB Cn1c(=O)n(CC(=O)NC(C)(C)C)c2cccnc21 12117562 GGJRFDLPHFUTJL-UHFFFAOYSA-N 262.313 0.650 0 40 CCAB C[C@H]1CCc2n[nH]c(C(=O)N3CCS(=O)(=O)CC3)c2C1 12146917 NYDUJNDGSUGROH-VIFPVBQESA-N 297.380 0.405 0 40 CCAB Cn1cc(C(=O)NC[C@](C)(O)CCc2ccccc2)nn1 206707719 QTHBFLDHTXABGL-OAHLLOKOSA-N 288.351 0.929 0 40 CCAB O=S(=O)(C1CC1)N1CCC[C@@H](Oc2cccnn2)C1 225458323 OJZFYHKXYIGWQT-SNVBAGLBSA-N 283.353 0.812 0 40 CCAB CC(C)(C)[C@H]1CNC(=O)[C@H]1C(=O)N=c1cc[nH]cc1 585149831 RAKAQYJQYPDEBH-QWRGUYRKSA-N 261.325 0.850 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)c1cc(F)cc(F)c1 10278205 XUDPCUNCJDMFDF-UHFFFAOYSA-N 292.307 0.768 0 40 CCAB O=C(Nc1ncn[nH]1)c1cc(N2CCCC2)ncn1 238823633 DFQQNVGECHBEFK-UHFFFAOYSA-N 259.273 0.447 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)CN(C)C(C)C)C[C@@H]2C1=O 1565554993 NDLGHMJWRMSGHI-KBPBESRZSA-N 295.427 0.899 0 40 CCAB CCC(=O)N1c2ccc(C)cc2C2=NNC(S)=N[C@@]21O 8772895 WOICMTISVRTNNS-ZDUSSCGKSA-N 290.348 0.991 0 40 CCAB CCCNC(=O)NCc1cccc(S(=O)(=O)NC)c1 31139879 IXTCRWBAVHAXGT-UHFFFAOYSA-N 285.369 0.804 0 40 CCAB CCCNC(=O)c1ccc(F)c(S(N)(=O)=O)c1 40515810 MSVOXXHMZMIJCA-UHFFFAOYSA-N 260.290 0.613 0 40 CCAB O=C(Cn1cccnc1=O)N1CCc2sccc2C1 32922864 FFTJLQDMSUNADI-UHFFFAOYSA-N 275.333 0.890 0 40 CCAB COP(=O)(OC)C(NC=O)P(=O)(OC)OC 1643274 SNRSCDLUCQHRNF-UHFFFAOYSA-N 275.134 0.988 0 40 CCAB COCCNS(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1 2504147 GZGBGOWLGHPQPH-NSHDSACASA-N 298.364 0.215 0 40 CCAB aggregator Cc1ccc(N([C@@H](C)C(N)=O)S(C)(=O)=O)cc1 107897437 KKTIOOLELOZJBB-VIFPVBQESA-N 256.327 0.635 0 40 CCAB CN1CC2(CCC1=O)CCN(C(=O)[C@H]1CCOC1)CC2 108531624 GTSRZFSNKKDHPG-LBPRGKRZSA-N 280.368 0.884 0 40 CCAB O=C(OCCn1cncn1)c1cc(=O)[nH]c2ccccc12 58245982 QUVLVGQWCQEQSJ-UHFFFAOYSA-N 284.275 0.977 0 40 CCAB Cc1cc(CN(C)CC(=O)N[C@H]2CCCCNC2=O)no1 44937754 JGZQPXLOEOXGAF-LBPRGKRZSA-N 294.355 0.200 0 40 CCAB CC(C)N(CC(=O)O)C(=O)[C@H]1CCCN(C(N)=O)C1 37993628 XGRVNJWJBAIVSL-VIFPVBQESA-N 271.317 0.099 0 40 CCAB CC(C)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 3459735 XMBUJIJBKPSCPO-OAHLLOKOSA-N 289.335 0.978 0 40 CCAB CNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)c1ccccc1 48811739 AHZKCSOQQATWGS-VHSXEESVSA-N 277.324 0.056 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)NCCn1ccnc1 95407247 ULQCQZMDKDXOEL-UHFFFAOYSA-N 283.357 0.212 0 40 CCAB CC(=O)O[C@H](C)C(=O)NC(=O)NCc1ccccc1 14167556 KCHUWQBREBKTBI-SECBINFHSA-N 264.281 0.964 0 40 CCAB NCCNC(=O)c1nc(-c2ccc(F)cc2)no1 6657997 GMBHMFSNDIUMDU-UHFFFAOYSA-N 250.233 0.564 0 40 CCAB CS(=O)(=O)Cc1ccc(C(=O)O[C@H]2CCOC2=O)cc1 5622298 PNVDAPDGKCEDFI-NSHDSACASA-N 298.316 0.704 0 40 CCAB Nc1ccccc1S(=O)(=O)NC[C@@H]1CCCO1 20155309 JMSZPVZXVKHAOG-VIFPVBQESA-N 256.327 0.726 0 40 CCAB CCNc1cc(N2CCN(C(C)=O)CC2)nc(C)n1 67629466 TZYUFDBQKKMKSK-UHFFFAOYSA-N 263.345 0.885 0 40 CCAB C[C@H]1CN(CC(=O)NCc2ccco2)CCN1C[C@@H](C)O 71864221 QLPLLPJEVCLDEY-QWHCGFSZSA-N 295.383 0.283 0 40 CCAB Cc1cnn(C[C@H]2CCCN2C(=O)c2nccnc2N)c1 71872060 JXQFSBYOYNTMBH-LLVKDONJSA-N 286.339 0.869 0 40 CCAB CS(=O)(=O)N[C@H]1CCN(c2ccccc2F)C1=O 71900693 UQNSPAOFPIYBIB-VIFPVBQESA-N 272.301 0.480 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2cc(Cl)c[nH]2)CC1 69814183 XUZRUTSGVOVKAH-VIFPVBQESA-N 271.748 0.807 0 40 CCAB CCOC(=O)c1cnn2c(=O)n(-c3ccccc3)nnc12 8757623 HQDJANGURLFJGK-UHFFFAOYSA-N 285.263 0.452 0 40 CCAB O=C(Cc1n[nH]c(=O)[nH]1)N1CCO[C@@H](c2ccccc2)C1 19148465 RLCRXPRZRCKJHZ-LLVKDONJSA-N 288.307 0.241 0 40 CCAB OC1(CNc2nccn3nnnc23)CCSCC1 72311022 PKPNSKMHZQTLPT-UHFFFAOYSA-N 266.330 0.189 0 40 CCAB O=c1cc(CN2CCn3ccnc3C2)nc2ccccn12 97201443 DQIJGNJMUJMXJX-UHFFFAOYSA-N 281.319 0.907 0 40 CCAB COc1cccc(CNCC(=O)O)c1OCC(=O)O 62716958 QFIZMYNNUQXABN-UHFFFAOYSA-N 269.253 0.333 0 40 CCAB COC(=O)C1CCN(C(=O)C2CCNCC2)CC1 37982028 GXZKNOMGFNNPFT-UHFFFAOYSA-N 254.330 0.398 0 40 CCAB CN(CCO)C(=O)CCc1cccc(C2CCNCC2)n1 72366471 NHRKXOVZRRNNGL-UHFFFAOYSA-N 291.395 0.932 0 40 CCAB CN1C[C@@H](C(=O)Nc2ccc(-n3cnnn3)cc2)CC1=O 79492575 XIXGAAOOHWYKSH-VIFPVBQESA-N 286.295 0.079 0 40 CCAB Cc1nn(C)c(C)c1CN(C)C[C@]1(O)CCCN(C)C1 41123513 ZGUJQPMPGGYHJG-HNNXBMFYSA-N 280.416 0.925 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 45320216 DBPBKVOQKZLGOQ-GFCCVEGCSA-N 286.397 0.837 0 40 CCAB NC(=O)Cc1ccccc1-c1nn2cnnc2s1 41126834 VOXJAINDPKIPDJ-UHFFFAOYSA-N 259.294 0.881 0 40 CCAB C[C@H](N)C(=O)Nc1ncccc1CCCC(=O)O 228968738 GNMYQYKPXKWSTJ-QMMMGPOBSA-N 251.286 0.775 0 40 CCAB O=C1NCCN(C(=O)c2cnsn2)[C@H]1c1ccccc1 96402597 PDWWXPLQYAFVII-NSHDSACASA-N 288.332 0.851 0 40 CCAB CO[C@H]1CCN(C(=O)CNC(C)=O)[C@H]1Cc1ccccc1 96200389 QRSFXPIAWXCFFC-GJZGRUSLSA-N 290.363 0.981 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CN)CO)cc1 242687949 VAVKNMQOGSZKHT-HZSPNIEDSA-N 283.393 0.697 0 40 CCAB COc1cccc([C@H]2CNC(=O)[C@@H]2C(=O)O)c1OC 256052591 NXYHQUVUEJPJDX-PSASIEDQSA-N 265.265 0.618 0 40 CCAB Cc1cc(C[C@H]2COCCN(CC(=O)N(C)C)C2)ncn1 257279937 OIUCYXROWLWQME-CYBMUJFWSA-N 292.383 0.364 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC(Nc2ncccn2)C1 253471580 DHZHVGAGSLPHKB-UHFFFAOYSA-N 286.339 0.763 0 40 CCAB COc1nc(CNC(=O)Cc2ccccc2)nc(OC)n1 575604126 RATLPZLHQBRVSS-UHFFFAOYSA-N 288.307 0.748 0 40 CCAB CC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCc2nccn2C1 65516980 CCXQTLUVUKWQDH-VXGBXAGGSA-N 276.340 0.325 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N1CCO[C@@H](CC(=O)O)C1 91292601 UVQUMSFVGBONEJ-JTQLQIEISA-N 281.312 0.271 0 40 CCAB C[C@]1(CO)C[C@@H]2[C@H](O)C3=C(C[C@@](C)(O)[C@H]2C1)C(=O)OC3 252504704 DBKIEMOKQWYZOA-XTRIDRKHSA-N 282.336 0.380 0 40 CCAB biogenic,in-vitro Cn1c(=O)c2c(N3CCCCC3)ccnc2n(C)c1=O 22767747 HHRTZMDYJIMIOZ-UHFFFAOYSA-N 274.324 0.623 0 40 CCAB Cc1nccc(O[C@@H]2CCN(C(=O)c3cn(C)nn3)C2)n1 585147157 QIOHPHXYRLKJBG-SNVBAGLBSA-N 288.311 0.207 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2ncnc3cnccc23)C1 1888842947 OSUIZLZAZNQOFU-GFCCVEGCSA-N 261.260 0.429 0 40 CCAB CC(C)(C)NC(=O)[C@H]1CCN([C@H]2CCCNC2=O)C1 1889070562 ZFOVEUXCMDAVRD-QWRGUYRKSA-N 267.373 0.502 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1ccsc1C(=O)OC 23391385 RAUMLAQFYNSINT-SSDOTTSWSA-N 293.366 0.848 0 40 CCAB O=C(NCc1cccnc1)c1c(O)nc2ccccn2c1=O 9830217 DUBVCIJNOVVQQB-UHFFFAOYSA-N 296.286 0.725 0 40 CCAB Cn1ccc(C(=O)N[C@@H]2CCc3onc(CO)c3C2)n1 2055729846 UCQOKSVRKVUDGC-MRVPVSSYSA-N 276.296 0.188 0 40 CCAB COCC(=O)N[C@H]1CCc2onc(CN3CCCC3)c2C1 2055738655 HNHDCMCGPPEHFD-NSHDSACASA-N 293.367 0.890 0 40 CCAB Cc1noc(CNC(=O)Cn2c(=O)oc3ccccc32)n1 44454820 ABILGJZGNFXOGH-UHFFFAOYSA-N 288.263 0.602 0 40 CCAB Cc1cnc(N2CCC(N3CC[C@@H](O)C3)CC2)nc1 664597080 NOCFGJDIBVHLHR-CYBMUJFWSA-N 262.357 0.820 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1ccccn1 40493830 ALZVOUQQGZOJSB-LBPRGKRZSA-N 297.380 0.512 0 40 CCAB COc1ccccc1NC(=O)Cc1noc(CO)n1 40556411 IJEIMTQLECIGRB-UHFFFAOYSA-N 263.253 0.752 0 40 CCAB NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 20715277 ONPPOQFTERCTDX-SECBINFHSA-N 281.743 0.768 0 40 CCAB COC(=O)c1sccc1NC(=O)CN1CCN(C)CC1 20031935 LYUALEBDEZSGOY-UHFFFAOYSA-N 297.380 0.721 0 40 CCAB O=C(NC(=S)Nc1nnn[nH]1)C1CCCCC1 5829814 HIDFJIXHVVZDGK-UHFFFAOYSA-N 254.319 0.593 0 40 CCAB COc1cc(N)ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O 2033534 FXHINKSIXGEJHU-SECBINFHSA-N 296.279 0.325 0 40 CCAB CNC(=O)NC(=O)CSc1nc(-c2ccncc2)n[nH]1 131379 YTACSBHKFXXJKL-UHFFFAOYSA-N 292.324 0.414 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccc(F)cc1 8156605 KSUQINJRDRIFIS-NXEZZACHSA-N 268.244 0.877 0 40 CCAB O=C1CC[C@H](C(=O)OCC(=O)N2CCCCCCC2)CN1 51574272 WXTVKYITDHTBNO-LBPRGKRZSA-N 296.367 0.849 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCN(C[C@@H](C)O)CC2)no1 69652599 GFLKXLPDOXYKNF-ZYHUDNBSSA-N 296.371 0.308 0 40 CCAB CN1CCO[C@H](CNCC(=O)NCCc2cccs2)C1 69669543 XBXKANZKUPKHQI-GFCCVEGCSA-N 297.424 0.327 0 40 CCAB O=C(NCc1ccnc(-n2cccn2)c1)c1ccc(=O)[nH]c1 32818464 GQTXHJALSMRJLG-UHFFFAOYSA-N 295.302 0.886 0 40 CCAB CCn1c(S[C@H](C)C(N)=O)nnc1N1CCOCC1 8249744 PQXZGYJOMNLYHY-MRVPVSSYSA-N 285.373 0.101 0 40 CCAB O=C1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1 59884696 ADYBZVXESLMOTF-UHFFFAOYSA-N 285.303 0.490 0 40 CCAB CCCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 21817665 SHKNIHVDTJSWMW-UHFFFAOYSA-N 265.317 0.562 0 40 CCAB C[C@@H](CNC(=O)[C@H](C)n1cccn1)N1CCOCC1 46268380 OWDNASBBKFKZEW-RYUDHWBXSA-N 266.345 0.281 0 40 CCAB C[C@@H](C(=O)N1CCCC1)N1CCC(N2CCNC2=O)CC1 52215988 CWRJKTVWMIIQQW-LBPRGKRZSA-N 294.399 0.487 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)Nc1cnn(C)c1C 2803489 PLLJIVUOMAIJBV-UHFFFAOYSA-N 269.330 0.869 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)c2ccc(C(=O)O)nc2)C1 35185988 FULQGZZALLYDKT-SECBINFHSA-N 277.280 0.117 0 40 CCAB O=C(Cn1nc2c(cc1=O)CCCC2)Nc1nncs1 61719148 WKSBSMKCIOWKJF-UHFFFAOYSA-N 291.336 0.612 0 40 CCAB COC(=O)c1ccc(NCC(=O)N2CCNC2=O)cc1 12632937 LDNUGHDIHROQPQ-UHFFFAOYSA-N 277.280 0.437 0 40 CCAB CC(C)(CO)NC[C@H](O)COCc1cccs1 37853720 UMGSUACAJPHVQF-JTQLQIEISA-N 259.371 0.986 0 40 CCAB CN(CC(=O)NC1CC1)C(=O)/C=C/c1cccnc1 48374966 XDBBLETVWDXAQV-QPJJXVBHSA-N 259.309 0.832 0 40 CCAB Cn1cc(C(=O)OCc2cc(=O)n3ccsc3n2)cn1 12850168 DAGHFHCCVUNRNH-UHFFFAOYSA-N 290.304 0.847 0 40 CCAB Cc1n[nH]c(C)c1CC(=O)N[C@H]1C[C@H]2CN(C)CCN2C1 67934784 NDPROGYYBLDZAS-STQMWFEESA-N 291.399 0.074 0 40 CCAB O=C(N[C@@H]1CCCNC1=O)c1cnc2ccccc2n1 49499126 KYPXGPMGQBLJCP-LLVKDONJSA-N 270.292 0.638 0 40 CCAB C[C@H](CNC(=O)C(=O)NC[C@@H](C)O)c1ccccc1 408708159 VKKVFYUWMYELKP-GHMZBOCLSA-N 264.325 0.403 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccnc(-n3cccn3)c2)N1 65609269 UQLYLJOXQVPESZ-NSHDSACASA-N 285.307 0.162 0 40 CCAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(NC(N)=S)C2=O 6829076 VXPVODZYWGCLRZ-UPONEAKYSA-N 255.343 0.546 0 40 CCAB Cc1cnn(CC(=O)N2CCN(CC(C)(C)O)CC2)c1 69702832 OILUXUOOQNDWJA-UHFFFAOYSA-N 280.372 0.107 0 40 CCAB NC(=O)c1ccc(NC(=O)Cn2ccccc2=O)cc1 8768647 OGBSNIMVBJKZKJ-UHFFFAOYSA-N 271.276 0.586 0 40 CCAB CCn1cnnc1CNC(=O)c1ccc(C)[nH]c1=O 75120065 CMERTVJZGOTQHJ-UHFFFAOYSA-N 261.285 0.225 0 40 CCAB CCc1nc([C@H]2CCCN2CC(=O)N2CCNC2=O)no1 72279366 CVNNWAIJFKAVNA-SECBINFHSA-N 293.327 0.321 0 40 CCAB CCNC(=O)c1cccc(NC(=O)c2nnn[nH]2)c1 95041846 DWXOBPMJEXLATK-UHFFFAOYSA-N 260.257 0.202 0 40 CCAB CCO[C@@H]1C[C@@H]1C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1 84800948 IHDUUZNRZYQEKO-AXFHLTTASA-N 280.328 0.438 0 40 CCAB CCN1C[C@H](C)[C@@H](NS(=O)(=O)c2cnn(CC)c2)C1 76058586 ILSBMNBWWACEAW-JQWIXIFHSA-N 286.401 0.522 0 40 CCAB NS(=O)(=O)C[C@H]1CCCN1CCN1CCCCC1 77313150 XGQFIAQGWPDCRZ-GFCCVEGCSA-N 275.418 0.225 0 40 CCAB CCN(C(=O)COc1ccc(F)cc1)[C@H]1CC(=O)NC1=O 85994088 DBGSGXFZDGVNBC-NSHDSACASA-N 294.282 0.468 0 40 CCAB Cc1ccc(CC(=O)N2CCN([C@H](C)C(N)=O)CC2)cc1 58407219 XOYRBTOVDJLBMG-CYBMUJFWSA-N 289.379 0.556 0 40 CCAB CC(C)CNC(=O)CNC(=O)Cc1ccccc1C(=O)O 72325294 UFRVJKARJHXLHA-UHFFFAOYSA-N 292.335 0.816 0 40 CCAB biogenic COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1S(C)(=O)=O 217896914 QMYLXFDMTWSOQM-LPEHRKFASA-N 261.343 0.752 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(Nc3ccccc3)[C@H]2C1 217420151 YOPZKCJVLLCNBF-ZJUUUORDSA-N 283.378 0.369 0 40 CCAB COCC1(CN)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@@H]2C1 217452470 LBJYEWVUWWONEY-DHLNJSKSSA-N 259.371 0.279 0 40 CCAB O=C(c1ccoc1)N1CC[C@@H](N2C(=O)COC2=O)C1 225702568 QQTBSMBXUXJSKH-SECBINFHSA-N 264.237 0.473 0 40 CCAB CN1CCC[C@H]1CCN1CCC[C@@H](n2cc(CO)nn2)C1 328768184 HXIHWCRDNRUSLM-LSDHHAIUSA-N 293.415 0.892 0 40 CCAB COc1ccnc(N[C@H](Cc2ccccc2)C(N)=O)n1 96484862 MJVVAIBHQVNLJV-LLVKDONJSA-N 272.308 0.994 0 40 CCAB Cc1ccc(N2CC[C@H]3O[C@@H](C(=O)N(C)C)CC[C@H]32)nn1 96187233 ONLWUBPDTXBHIC-JHJVBQTASA-N 290.367 1.000 0 40 CCAB CNC(=O)CN1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C3)CC1 253369644 GCKMUOFTZATGQJ-IHRRRGAJSA-N 293.411 0.703 0 40 CCAB O=C(Cc1cccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 257281090 ONOGKCMJFXLRSU-ZFWWWQNUSA-N 276.336 0.767 0 40 CCAB CCc1nc(C)c(CN(C)[C@@H]2COC[C@@H](OC)[C@H]2O)[nH]1 585290465 DQLDJKDQYMLEJY-BZPMIXESSA-N 283.372 0.487 0 40 CCAB CCO[C@@H](C)C(=O)NC1CCN(S(=O)(=O)CC)CC1 58169181 GPGIHWMIFYHFQO-JTQLQIEISA-N 292.401 0.342 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H](C)CC)CC1 71881970 KQEMERHMXANZJW-QWHCGFSZSA-N 272.389 0.574 0 40 CCAB CC(C)[C@@H](CO)NC(=O)c1cnn(C)c1-n1cccc1 92404683 XNFWVRZANFCMLC-GFCCVEGCSA-N 276.340 0.958 0 40 CCAB CCOC(=O)C[C@H]1C[C@@](CN)(C(=O)OCC)CO1 5158879 LTRDAJATASWHPT-CABZTGNLSA-N 259.302 0.237 0 40 CCAB CC1CCN(c2nc([C@@H]3CC(=O)N(C)C3)cc(=O)[nH]2)CC1 19497034 HMKPCLQHYCQJKF-LLVKDONJSA-N 290.367 0.952 0 40 CCAB O=C(COc1ccccc1)N[C@@H]1C[C@H](O)[C@@H](CO)C1 107286647 XZLMBQBOWVTERV-MDZLAQPJSA-N 265.309 0.313 0 40 CCAB O=S(=O)(Nc1cccc(O)c1)N1CCOCC1 12420467 MSPVDCNZHOLSFG-UHFFFAOYSA-N 258.299 0.381 0 40 CCAB CNC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C 12422591 JWLOTJLOLCKSTN-UHFFFAOYSA-N 296.356 0.062 0 40 CCAB CC(C)[C@@H](Cn1ccnn1)NS(=O)(=O)c1cnn(C)c1 575607638 JFGMHDLIESBWRW-LLVKDONJSA-N 298.372 0.015 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCn1ccnc1 36155301 TZCJKWYHHDLAQP-RHYQMDGZSA-N 291.307 0.044 0 40 CCAB CC[C@](C)(CNC(=O)c1cnccn1)N1CCOCC1 31929672 XRLIURDRDAORTI-CQSZACIVSA-N 278.356 0.707 0 40 CCAB O=C(O)CCCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 20200917 PGVHXLPRDWNVDV-SNVBAGLBSA-N 282.340 0.759 0 40 CCAB NC(=O)NC(=O)CN1CCO[C@H](c2ccccc2)C1 29533401 AILPXPLLASCFOA-NSHDSACASA-N 263.297 0.255 0 40 CCAB CCOc1nccn2c(CNC(=O)c3cnc[nH]3)nnc12 238925458 UPGSRLQIXHIXIL-UHFFFAOYSA-N 287.283 0.176 0 40 CCAB Cc1cccnc1NC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 45565175 SSEHKEMIJQETSK-NSHDSACASA-N 297.380 0.447 0 40 CCAB Cn1cnnc1SCC(=O)CSc1nncn1C 40456921 BLCAYCQLEVNYAY-UHFFFAOYSA-N 284.370 0.397 0 40 CCAB COC(=O)CNC(=O)[C@H](N)CSC(=O)c1ccccc1 1578129 OHSGXPAYZXLYPP-SNVBAGLBSA-N 296.348 0.177 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccccc1Br 2635398 PLWNABPXQRTJBF-UHFFFAOYSA-N 294.126 0.812 0 40 CCAB O=C(NC[C@@H]1COc2ccccc2O1)N1CCC[C@@H](O)C1 40520653 DZEKDIQFGUIKSX-VXGBXAGGSA-N 292.335 0.993 0 40 CCAB C[C@@H](CNc1cc(Cl)nc(N)n1)N1CCOCC1 40511159 OBRAJEOLGQRISW-QMMMGPOBSA-N 271.752 0.845 0 40 CCAB CCS(=O)(=O)CC(=O)Nc1ccc(C(=O)NC)cc1 40528750 TYACSKYIHKTUDT-UHFFFAOYSA-N 284.337 0.419 0 40 CCAB CC[C@@H]1CN(S(=O)(=O)c2ccc(C(N)=O)cc2)CCO1 40501627 KNZZBXHWDJPWJU-LLVKDONJSA-N 298.364 0.585 0 40 CCAB O=C(N[C@@H]1CONC1=O)OCC(Cl)(Cl)Cl 4473348 KFANVSGJXBBUTE-GSVOUGTGSA-N 277.491 0.513 0 40 CCAB COc1ccc2c(c1)[C@@H](O)[C@H](CO)[C@H](C(=O)O)C2 4777630 KPCMTAWMDDCLHG-IJLUTSLNSA-N 252.266 0.594 0 40 CCAB OCc1cn(CC2CCN(C3CCOCC3)CC2)nn1 20911689 SFXFYSBHKLATHK-UHFFFAOYSA-N 280.372 0.661 0 40 CCAB O=C(Cn1cnnn1)NC12CC3CC(CC(C3)C1)C2 16021522 GWVAGWIBSRIFMD-UHFFFAOYSA-N 261.329 0.758 0 40 CCAB O=C1OCC[C@@H]1N1CCN(C(=O)c2ccc(F)cc2)CC1 29660614 PTDFMSYIFAIHOS-ZDUSSCGKSA-N 292.310 0.899 0 40 CCAB COC(=O)C1CCN(c2ncnc3[nH]ncc23)CC1 11856432 AAFUBYJMXSYFCW-UHFFFAOYSA-N 261.285 0.742 0 40 CCAB Cn1cc(Cl)c(C(=O)Nc2cn(C)nc2C(N)=O)n1 2766764 CJKWAKWOHOIUAX-UHFFFAOYSA-N 282.691 0.158 0 40 CCAB COCCNC(=O)[C@@H]1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 107802057 XSANBQVDXXXQNO-XYYAHUGASA-N 290.367 0.702 0 40 CCAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CN1CCOCC1 23623797 YMWKGXUMSXNAQX-CYBMUJFWSA-N 289.335 0.439 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](Nc2cccc3cccnc23)C1 1423432 QAWKUZGCLXNIGF-RYUDHWBXSA-N 278.333 0.805 0 40 CCAB O=C(NCCCn1ccnc1)c1n[nH]c(=O)c2ccccc12 58046574 KIQJNCJGIHFKFY-UHFFFAOYSA-N 297.318 0.940 0 40 CCAB CN(Cc1ccccc1)C(=O)CN1CCCC[C@H]1C(N)=O 44871251 UXTXDVNJFQPMTO-AWEZNQCLSA-N 289.379 0.985 0 40 CCAB COc1ncccc1NC(=O)NC[C@@H]1CCS(=O)(=O)C1 48275148 DMPYBORPMIRKSJ-VIFPVBQESA-N 299.352 0.646 0 40 CCAB COCCNC(=O)NC(=O)CN1CCCc2ccccc21 3420642 XWZNTPBUYRURDV-UHFFFAOYSA-N 291.351 0.911 0 40 CCAB Cc1nc(CC(=O)N2CCN(C[C@@H](C)O)CC2)cs1 70038734 JJQFFFAYCIJRJN-SNVBAGLBSA-N 283.397 0.519 0 40 CCAB CCc1nc(C)c(C(=O)N[C@@H]2CCN(C)C2=O)s1 75143180 JVQFQGWSNQNPPH-MRVPVSSYSA-N 267.354 0.974 0 40 CCAB CC1(C)NC(=O)N(CC(=O)N2CCCCCC2)C1=O 4309227 IWJITMMSNOSQTR-UHFFFAOYSA-N 267.329 0.719 0 40 CCAB S=C(Nc1ccc2c(c1)OCO2)NN1CCOCC1 6633490 VCTRPXOGFNZQKB-UHFFFAOYSA-N 281.337 0.949 0 40 CCAB COc1ccnc(N2CCC[C@H](Cn3cncn3)C2)n1 69630227 KRTJCKVXWRZYKN-NSHDSACASA-N 274.328 0.993 0 40 CCAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(C)c1O 4923125 HKQGDQIILVHHLE-QMMMGPOBSA-N 280.280 0.702 0 40 CCAB CCC(=O)N[C@H]1CCCN(Cc2noc(C)n2)C1 69701691 UYXDSVAFNJOAFT-JTQLQIEISA-N 252.318 0.869 0 40 CCAB Cc1cc(C(=O)N[C@]2(C(=O)O)CCSC2)n(C)n1 90120870 UETXPZVOWPEUHY-LLVKDONJSA-N 269.326 0.419 0 40 CCAB CN(C)C[C@H]1CN(Cc2cccc(C(N)=O)c2)CCO1 69819913 QGWIVMZHXOSFLU-AWEZNQCLSA-N 277.368 0.548 0 40 CCAB CC(C)NC(=O)Cn1nnc(-c2cccs2)n1 7330937 PDHUYGJBAOJEMB-UHFFFAOYSA-N 251.315 0.926 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CNCC[C@@H]1C 71413088 MKPQPOLWDCEZDP-OIBJUYFYSA-N 272.374 0.303 0 40 CCAB Cc1nc(C)c(CC(=O)NCc2ccncc2)c(=O)[nH]1 19937395 VSXHTVPUEHWMRG-UHFFFAOYSA-N 272.308 0.641 0 40 CCAB C[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(N)=O 9636021 VHFKAECNVMYIKC-QMMMGPOBSA-N 289.291 0.273 0 40 CCAB CCn1cnnc1CNc1ncnc2c1cnn2CCO 97200251 GTWHXYVYNWDNQN-UHFFFAOYSA-N 288.315 0.042 0 40 CCAB COC(=O)[C@@]12COC[C@H](Cc3ccccc3)N1C(=O)OC2 306145828 RTOIKYXSABHGTN-WFASDCNBSA-N 291.303 0.992 0 40 CCAB Cc1cnn(-c2cccc(N(CCO)CCCO)n2)c1 95971885 MQMGFJJQLLILCN-UHFFFAOYSA-N 276.340 0.757 0 40 CCAB O=C(O)c1ccc(CNC(=O)[C@@H]2COCCO2)cc1 37452937 DBWQYHSDMVJHEL-NSHDSACASA-N 265.265 0.416 0 40 CCAB Cc1nc([C@@H]2CNCCO2)cc(N2CCCOCC2)n1 72386876 IUODQDFUDUHELH-ZDUSSCGKSA-N 278.356 0.673 0 40 CCAB COCc1nc(N2CCOCC2)ncc1C(=O)O 72265527 MKCIGYPAXWCZQC-UHFFFAOYSA-N 253.258 0.158 0 40 CCAB CC(=O)NC[C@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79417854 XDUNLRWEOVNKAD-NEPJUHHUSA-N 255.362 0.344 0 40 CCAB COCC(=O)N[C@H]1[C@H](c2cccs2)NCC[C@@]1(C)O 514289908 MOHFCZAQBTXCFD-RWMBFGLXSA-N 284.381 0.665 0 40 CCAB biogenic,in-vitro CN(C)Cc1ccc(S(=O)(=O)N(C)C2(CO)CC2)cc1 331943845 IUWHIEIOELCENJ-UHFFFAOYSA-N 298.408 0.894 0 40 CCAB O=C(NC[C@H](O)c1cccnc1)c1ccc(Cl)nn1 95698976 DLTVTTAJIDHOAZ-JTQLQIEISA-N 278.699 0.988 0 40 CCAB CC(C)NC(=O)[C@]12COC[C@H]1CN(Cc1cnn(C)c1)C2 96110018 HZRVAVGQYLSWNJ-UKRRQHHQSA-N 292.383 0.393 0 40 CCAB O=C(Nc1nnn[nH]1)c1cc(-c2ccc3c(c2)CCO3)n[nH]1 96117868 WTHPJJRVGNRPQZ-UHFFFAOYSA-N 297.278 0.777 0 40 CCAB CNC(=O)c1cccc(CN(C)C[C@H](O)COC)c1 96424663 CPBNSTCRHOWYMB-ZDUSSCGKSA-N 266.341 0.485 0 40 CCAB COC[C@@H]1CN(C(=O)CN(C)C)Cc2cnn(C)c21 96198224 HGRXOKNCWQDGJW-NSHDSACASA-N 266.345 0.054 0 40 CCAB Cc1noc(C)c1CNC[C@H]1Cn2nncc2CO1 96199126 IAKNZZQUKDBERW-NSHDSACASA-N 263.301 0.572 0 40 CCAB Cn1c(N2CC[C@H](C(=O)O)C2)nc(C(F)(F)F)cc1=O 96516804 VSOJPCCRYRQOJH-LURJTMIESA-N 291.229 0.710 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccccc1F 96521991 AFIZOCBEPOXARI-WDEREUQCSA-N 262.302 0.655 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN1C(=O)C1CCCC1 257239673 HQIGTZGASKTIFH-LLVKDONJSA-N 253.346 0.065 0 40 CCAB CO[C@H]1C[C@@H]2CN(C(=O)CCN3CCOCC3)C[C@@H]2C1 257252790 JWEAFKDARPBHOP-WDNDVIMCSA-N 282.384 0.592 0 40 CCAB CCOC(=O)Nn1c(C)nc2ccc(N)cc2c1=O 255187209 BXBDXSFOKYQZOF-UHFFFAOYSA-N 262.269 0.987 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2ccccn2)CC1 264470462 RPLIODUVAJVIEJ-ZDUSSCGKSA-N 293.367 0.237 0 40 CCAB Cc1nc(Cl)cc(N[C@@H]2CCC(=O)NC2=O)n1 90019912 NCKBJOMITVNMSY-ZCFIWIBFSA-N 254.677 0.656 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)Cn1ccccc1=O 42534973 QLHIUGSLVQOEOZ-LLVKDONJSA-N 260.297 0.250 0 40 CCAB CC(=O)NC[C@@H]1CCCN(C(=O)[C@H]2CCN(C)C(=O)C2)C1 95956227 RAJBFCMUJISCME-STQMWFEESA-N 295.383 0.230 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)c2ccccc2)C1 96098023 SJUXMHLOICFVEJ-NSHDSACASA-N 253.323 0.946 0 40 CCAB CCS(=O)(=O)N1CC[C@H](Oc2ncc(Cl)cn2)C1 575608509 YROLABNSYXRWLX-VIFPVBQESA-N 291.760 0.933 0 40 CCAB Cc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1 12139623 PFMMRNNHEYISFM-WDEREUQCSA-N 282.390 0.855 0 40 CCAB O=S1(=O)C[C@@H](NC(=S)Nc2ccccc2)[C@@H](O)C1 5672453 DUQSANORCQADLA-ZJUUUORDSA-N 286.378 0.131 0 40 CCAB COc1ccccc1-n1c(N)c(CN(C)C)c(=O)[nH]c1=O 12413940 KUCVDTORUWCCNW-UHFFFAOYSA-N 290.323 0.178 0 40 CCAB C[C@@H](O)CNC(=O)CSc1nc2ccccc2[nH]c1=O 16576425 CQTJSBMJHJOJQC-MRVPVSSYSA-N 293.348 0.512 0 40 CCAB Cc1nnsc1CNC(=O)[C@]1(C)CN(C)CCO1 205682731 MVWONOXFINXFHV-NSHDSACASA-N 270.358 0.183 0 40 CCAB Cc1cnc(N2CC[C@H](N(C)S(=O)(=O)C3CC3)C2)nc1 1888844393 YBVMAFOGZWHQCN-NSHDSACASA-N 296.396 0.788 0 40 CCAB C[C@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)[C@@H]1CCCO1 27894409 XSNLBIMSNZTEND-DCAQKATOSA-N 290.385 0.094 0 40 CCAB COCCCN1CCO[C@H]2CN(C(=O)[C@@H]3CC3(C)C)C[C@@H]21 2056223823 DVFHBIAQFOPEPD-IHRRRGAJSA-N 296.411 0.981 0 40 CCAB COCc1cnc2n1CCN(C(=O)c1ncn(C)n1)[C@@H]2C 1614938153 VTNBVMGVRINCRI-SECBINFHSA-N 290.327 0.375 0 40 CCAB Cc1noc([C@H]2CO[C@@H]3CN(C(=O)C4(F)CC4)C[C@@H]32)n1 1565549716 AELKAQYAZPEYPV-KXUCPTDWSA-N 281.287 0.821 0 40 CCAB O=C(NCC[C@H](O)c1ccsc1)C(=O)Nc1ccon1 217540200 MFOQXMMUTQFTOY-VIFPVBQESA-N 295.320 0.915 0 40 CCAB Cc1cccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)c1C 5169263 FNPPILDPBHOPKR-UHFFFAOYSA-N 297.318 0.684 0 40 CCAB CNc1c(C(=O)Nc2ccccc2)c(=O)n(C)c(=O)n1C 1563207 AKILWJZVEACXRY-UHFFFAOYSA-N 288.307 0.378 0 40 CCAB CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 1723607 UFBUCKLNZUNJHS-SNVBAGLBSA-N 280.280 0.776 0 40 CCAB in-vivo CCOCC(=O)OCC(=O)NC(=O)NCc1ccccc1 3443870 FVLFETRBHFZZTK-UHFFFAOYSA-N 294.307 0.592 0 40 CCAB C[C@H](C(=O)N1CCCCC1)[C@H]1SC(=O)NC1=O 4537876 BVEYGSDESRYOQV-JGVFFNPUSA-N 256.327 0.987 0 40 CCAB O=S1(=O)CC[C@@H](Sc2ncnc3nc[nH]c23)C1 6161144 WRLVBDJHBCGQAZ-ZCFIWIBFSA-N 270.339 0.632 0 40 CCAB COC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 2526489 YCRKEXYTCFTDDC-RYUDHWBXSA-N 263.293 0.992 0 40 CCAB COc1ccc(C(N)=O)c(OCC(=O)NC(C)C)c1 8131894 YKEBJWPRHQQUOC-UHFFFAOYSA-N 266.297 0.698 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCO1 43700865 QDUKDBXHVOGWTB-LBPRGKRZSA-N 293.275 0.383 0 40 CCAB COC[C@@H](CCO)NS(=O)(=O)Cc1cccc(C)c1 89669541 SROUVLYBLQUEPV-CYBMUJFWSA-N 287.381 0.812 0 40 CCAB O=C(CN1CCC[C@@H]1C(=O)O)NCc1ccccc1 35300349 BWOGJGKJBUUEPQ-GFCCVEGCSA-N 262.309 0.852 0 40 CCAB NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 12569703 UQOWKLOTGUSKBF-UHFFFAOYSA-N 280.305 0.857 0 40 CCAB COCCN(CC(N)=O)C(=O)c1ccc(OC)cc1 58183483 JCAUEUSEEUKHPS-UHFFFAOYSA-N 266.297 0.269 0 40 CCAB CC[C@H](C)NC(=O)CCNC[C@@H]1CNc2ccnn2C1 58326308 JYEHFJICKHPKDG-NWDGAFQWSA-N 279.388 0.819 0 40 CCAB CCOC(=O)CC(=O)CN(C#N)c1nc(C)cc(C)n1 2212706 FXYVZHBMKATZBZ-UHFFFAOYSA-N 276.296 0.903 0 40 CCAB CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1 22593034 DTVOBTRFVFTMMJ-LBPRGKRZSA-N 292.339 0.111 0 40 CCAB O=C(O)Cn1cccc(C(=O)NC2CCCC2)c1=O 19746048 SQQFZJMUYYDOIM-UHFFFAOYSA-N 264.281 0.605 0 40 CCAB CCc1ccc(C(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)s1 72290644 JBCVIDXEPKHBEW-ZDUSSCGKSA-N 293.348 0.735 0 40 CCAB CNC(=O)CCc1cc(C)nc([C@H]2CCCNC2)n1 72344289 KRPUFMNSQNASHQ-NSHDSACASA-N 262.357 0.931 0 40 CCAB O=C(c1csnn1)N1CCC[C@@H](n2cncn2)C1 75602544 OZKNJTSIVMEBEE-MRVPVSSYSA-N 264.314 0.607 0 40 CCAB CC[C@@H](O)CN1CCN(CC2CCOCC2)CC1 77176301 CQBARVZXZXQUGB-CQSZACIVSA-N 256.390 0.802 0 40 CCAB C[C@H](C(=O)NCC(F)(F)F)N1CC[C@H](CO)C1 95430708 DQPCYQOGXPFDFG-SFYZADRCSA-N 254.252 0.368 0 40 CCAB CC(C)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1nccn1C 95950160 VYTLKGYXHQKSBW-ZYHUDNBSSA-N 278.356 0.712 0 40 CCAB O[C@@H](COc1ccc(F)cc1)CN1CCCNCC1 64875895 IWPYHWKIAOZPOF-CYBMUJFWSA-N 268.332 0.861 0 40 CCAB O=C([C@H]1COC[C@H]2CNC[C@H]21)N1CCC(F)CC1 306141596 WBRCVOSPMLXOKA-JLLWLGSASA-N 256.321 0.429 0 40 CCAB Cc1cn(Cc2nnc(CC3CC3)o2)c(=O)[nH]c1=O 72120046 MNWYUPLNONALDR-UHFFFAOYSA-N 262.269 0.229 0 40 CCAB CC(=O)N(CC1CCN(CC(=O)O)CC1)C1CC1 79418406 HLUXBTXZRKKKPG-UHFFFAOYSA-N 254.330 0.794 0 40 CCAB Cc1nc([C@@H]2CCCN2CCO)ncc1C(N)=O 72351958 OASJMJSLCFHPCJ-JTQLQIEISA-N 250.302 0.013 0 40 CCAB Cn1nc2c(cc1=O)C[C@H](C(=O)NCc1ccccn1)CC2 238910424 SDVHMPCMOGJBMY-LLVKDONJSA-N 298.346 0.597 0 40 CCAB Cc1cc(CN2C[C@@H]3CN(C)CCO[C@@H]3C2)no1 96107936 LJWXLTAZUZZRRS-WCQYABFASA-N 251.330 0.745 0 40 CCAB Cc1sc2c(c1C)c(=O)n(C)c(=O)n2CC(=O)O 96515983 KGABJWHGZVCLAI-UHFFFAOYSA-N 268.294 0.463 0 40 CCAB COCCNC(=O)c1cccnc1-c1cncn1C 257336606 YPESFNWWZHOHKV-UHFFFAOYSA-N 260.297 0.858 0 40 CCAB O=C(c1cncs1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257339139 ZAIZMMKXBWOTFQ-JQWIXIFHSA-N 268.338 0.899 0 40 CCAB CCN1CC[C@@H]2[C@H](C1)OCCN2S(=O)(=O)C1CC1 252485397 GTXMWJVXHKIYMF-NEPJUHHUSA-N 274.386 0.274 0 40 CCAB C[C@]1(O)CCN(CC(N)=O)C[C@@H]1Oc1ccccc1 257288859 PVZTUWDJGNNGCO-JSGCOSHPSA-N 264.325 0.376 0 40 CCAB COc1ccnc(N2CCN(c3ncc(F)cn3)CC2)n1 269450117 DKGPZDBKVALRBH-UHFFFAOYSA-N 290.302 0.741 0 40 CCAB CN(CCS(C)(=O)=O)C(=O)[C@H](N)Cc1ccccc1 94301241 GSCCBDGHIIKHBD-GFCCVEGCSA-N 284.381 0.059 0 40 CCAB CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 4762529 OCWFPYVSNSNSFH-RYUDHWBXSA-N 264.325 0.926 0 40 CCAB C/C=C(\C)C(=O)O[C@H](/C=C/[C@H](O)[C@H](C)O)[C@H]1C=CC(=O)O1 105152918 ZABCZCJKVSSDHF-XMDMPDKVSA-N 296.319 0.644 0 40 CCAB biogenic,in-vitro COc1ccnc(N2CC[C@@H](N3CCOC3=O)C2)n1 853806512 IURWBNUVYJNYMK-SECBINFHSA-N 264.285 0.516 0 40 CCAB CS(=O)(=O)Cc1ccc(C(=O)Nc2nc[nH]n2)cc1 23142837 KKYPFYAEWYEKEM-UHFFFAOYSA-N 280.309 0.602 0 40 CCAB O=C1C[C@H](n2nnnc2-c2cccs2)[C@H]2CO[C@@H]1O2 6658575 VWUNTULVYFUYNS-FMTFEUNWSA-N 278.293 0.657 0 40 CCAB CC(C)(O)CN1CCN(C(=O)C2CCOCC2)CC1 69741342 VPRSHGCUQRTZFN-UHFFFAOYSA-N 270.373 0.328 0 40 CCAB CCN(CCO)S(=O)(=O)c1cccc(C(=O)O)c1 1760458 JWERBTIDOHJGSQ-UHFFFAOYSA-N 273.310 0.388 0 40 CCAB CCCCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C 2475327 CONOEDONDXHJJH-UHFFFAOYSA-N 265.317 0.289 0 40 CCAB O=C(Nc1ccc(O)cc1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 3851301 PLPBLVNPQQLOAN-KXNHARMFSA-N 275.260 0.985 0 40 CCAB Cn1cc(S(=O)(=O)NCC(=O)Nc2ccccc2)cn1 32913259 WEGQLWDIPFCRNG-UHFFFAOYSA-N 294.336 0.337 0 40 CCAB COc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1 7997818 YKJYKKNCCRKFSL-MELADBBJSA-N 265.309 0.502 0 40 CCAB biogenic C[C@@H](OC(=O)CN(C)c1ncccn1)C(=O)NC(C)(C)C 23173612 ZNNIEEBMHPNYQN-SNVBAGLBSA-N 294.355 0.759 0 40 CCAB O=C(CN1CCC[C@@H](c2ccn[nH]2)C1)NC[C@H]1CCOC1 106901915 IQRFJLFYQMZIGO-CHWSQXEVSA-N 292.383 0.742 0 40 CCAB NC(=O)NCC(=O)NCCSCc1cccs1 12903869 SLMGLDUQKLOIAQ-UHFFFAOYSA-N 273.383 0.766 0 40 CCAB COCCn1cnnc1SCC(=O)OC(C)C 39579569 UAOFGQYIQORPEU-UHFFFAOYSA-N 259.331 0.968 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CC[C@@H]2CCCO2)CCO1 49871581 QZOCOBUWRQYXRB-VHSXEESVSA-N 257.286 0.258 0 40 CCAB CNS(=O)(=O)c1cccc(CNc2ncccn2)c1 65434844 IIAMPEWNCXPHRD-UHFFFAOYSA-N 278.337 0.997 0 40 CCAB C[C@H](Sc1nnc(-c2cccs2)n1N)C(N)=O 4536997 CHTKHIPXDOKERG-YFKPBYRVSA-N 269.355 0.686 0 40 CCAB O=C(CCn1[nH]c(=O)ccc1=O)Nc1nc2ccccc2[nH]1 6657677 RSWYVICXUJFDPN-UHFFFAOYSA-N 299.290 0.442 0 40 CCAB COC(=O)CN1CCN(C(=O)c2ccccc2)CC1 67130782 CAFDRNBXLAENIL-UHFFFAOYSA-N 262.309 0.617 0 40 CCAB in-vitro CC1=C(C(N)=O)[C@@H](c2cn(C)nc2C)NC(=S)N1 6921546 GMOBWBUEIOTRTP-SECBINFHSA-N 265.342 0.007 0 40 CCAB CC(C)(C)NC(=O)COC(=O)c1ccc[nH]c1=O 16050289 XIWHIBGYIKQJOH-UHFFFAOYSA-N 252.270 0.446 0 40 CCAB Cc1ccc(NC(=O)[C@@H](C)N2CCNC(=O)C2)cc1 16389022 BDPBKSNJXFQSKT-LLVKDONJSA-N 261.325 0.754 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 91293310 IQZOSRSSOVRRGI-PWSUYJOCSA-N 291.303 0.865 0 40 CCAB CN(C[C@@H]1CN(Cc2ccon2)CCO1)c1cccnn1 83859321 BOAAFYHKMDAUEK-CYBMUJFWSA-N 289.339 0.802 0 40 CCAB COC(=O)CCN(Cc1nccn1C)C[C@@H]1CCCO1 71908321 WCRGDIYHGSGHAP-LBPRGKRZSA-N 281.356 0.964 0 40 CCAB Cc1nsc(N2CCN([C@H](C)C(=O)O)CC2)n1 87632116 MALWZRCLKLNBIS-SSDOTTSWSA-N 256.331 0.442 0 40 CCAB O=C1[C@H](N2CCNCC2)CCCN1CC(F)(F)F 95348355 XLAGMVOBCZQMBA-SECBINFHSA-N 265.279 0.445 0 40 CCAB in-vitro O=C(NCC1(CO)CC1)NC1CCN(C2CC2)CC1 95406295 SIZNFXUSNMDKGA-UHFFFAOYSA-N 267.373 0.685 0 40 CCAB NC(=O)c1ccc(NC(=O)c2c[nH]c(=O)cc2O)cc1 95451394 UNYYWMPYPSXOND-UHFFFAOYSA-N 273.248 0.432 0 40 CCAB CCCCCS(=O)(=O)NC[C@H]1CN2CCN1CC2 95940000 MWYIKLRAWOLKKP-LBPRGKRZSA-N 275.418 0.096 0 40 CCAB NCCn1cc(C(=O)N[C@H]2COc3ccccc32)nn1 89709305 SUKMYQAJFFMRDB-NSHDSACASA-N 273.296 0.100 0 40 CCAB O=C1c2ccc(F)cc2C(=O)N1Cc1nnnn1C1CC1 89807169 SYFFYECRTRCWIX-UHFFFAOYSA-N 287.254 0.943 0 40 CCAB CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)CCF)C2 306132758 LRLHFGNUNXZAHC-SNVBAGLBSA-N 293.360 0.398 0 40 CCAB CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)CN)C1 79409046 BXYLTEYPEAHUHD-SNVBAGLBSA-N 271.361 0.803 0 40 CCAB Cc1cc(=O)c(O)c(CN2CCC[C@H]2C(N)=O)o1 70666237 COHPSEABOOBGOI-QMMMGPOBSA-N 252.270 0.104 0 40 CCAB biogenic NCC(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 79392808 SYRBSZAIBUJIMB-CYBMUJFWSA-N 291.351 0.863 0 40 CCAB COCC(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C 72394823 ZWXPRLSZVHOKAR-ZDUSSCGKSA-N 278.352 0.984 0 40 CCAB CC1CCN(C(=O)CN2CCCC[C@@H]2C(N)=O)CC1 48230571 SYQHGVMWWRZROJ-GFCCVEGCSA-N 267.373 0.585 0 40 CCAB NC[C@@H]1CCN(Cc2cccc(F)c2)S1(=O)=O 222536904 OKRBXDQJJBOEHQ-NSHDSACASA-N 258.318 0.689 0 40 CCAB O=S(=O)(Cc1ccon1)NC[C@@H](O)Cc1ccccc1 96483470 QNHPPPIRSXLWRN-ZDUSSCGKSA-N 296.348 0.698 0 40 CCAB COC[C@@H]1CN(CC2CCOCC2)Cc2nnn(C)c21 96060641 KFORPHUPTJMNOI-LBPRGKRZSA-N 280.372 0.787 0 40 CCAB O=C1CC[C@]2(CCCN(C(=O)c3cnccn3)CC2)N1 96047473 MAOAXENKDGUKKD-AWEZNQCLSA-N 274.324 0.752 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2=O)cc1 95116930 IHXDKZZZNJRGRT-UHFFFAOYSA-N 282.321 0.956 0 40 CCAB CO[C@@H]1CSC2(C1)CN(c1ccc3nncn3n1)C2 247847841 NKXULDOKSLJACQ-VIFPVBQESA-N 277.353 0.835 0 40 CCAB COCCCNC(=O)CN1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1 245289680 DLCBXIADOXVDDX-QLFBSQMISA-N 295.427 0.555 0 40 CCAB CC(=O)N1CCN(CCc2ccccc2)C[C@H]1C(N)=O 257213646 CIMRVNCXMKXODJ-AWEZNQCLSA-N 275.352 0.247 0 40 CCAB O=C(NCc1cn(-c2cccs2)nn1)[C@H]1CCOC1 575618116 ZVTIGNASAFSPGX-VIFPVBQESA-N 278.337 0.982 0 40 CCAB O=C(N[C@H]1COCCNC1=O)OCc1ccccc1 669370354 ILDUBUSVCKYGOV-NSHDSACASA-N 264.281 0.428 0 40 CCAB COCCOCCON1C(=O)c2ccccc2C1=O 225066202 PZVYDARLXXWGFV-UHFFFAOYSA-N 265.265 0.877 0 40 CCAB CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCO2)c1 12803910 DMOMFZQGBFNKDN-NSHDSACASA-N 283.349 0.999 0 40 CCAB COC(=O)[C@H](C)Sc1nncn1[C@@H](C)C(=O)OC 16322482 NEFVUMRZJGBMDO-BQBZGAKWSA-N 273.314 0.666 0 40 CCAB C/C=C\C(=O)NCCN1CCN(C(=O)/C=C/C)CC1 17300809 UEPDQEHSYFDDDK-CIIODKQPSA-N 265.357 0.399 0 40 CCAB CCCN(C(=O)c1ccoc1)[C@@H]1COC[C@@H](O)[C@H]1O 643585472 NUPOOJTWRQWMTI-UTUOFQBUSA-N 269.297 0.252 0 40 CCAB CCOCC(=O)N1CC[C@H](Oc2ncc(F)cn2)C1 390825806 DXZITKLQRHFICP-JTQLQIEISA-N 269.276 0.632 0 40 CCAB O=C1NC(=O)[C@@H]2CN(c3nc4cnccc4s3)C[C@@H]12 1888903903 RWMQQBIOLWZNJP-RNFRBKRXSA-N 274.305 0.400 0 40 CCAB COCC(=O)N1CCC2(CC1)C[C@H](N1CCCC1)CO2 2055835469 RPQYWQAGQGZHRM-ZDUSSCGKSA-N 282.384 0.879 0 40 CCAB CCOC(=O)Cn1nc(-c2cccnc2)ccc1=O 1775969997 WQFINYMUCSQZFC-UHFFFAOYSA-N 259.265 0.868 0 40 CCAB CC(C)NC(=O)[C@@H](C)N1CCN(c2ncncc2F)CC1 2086865074 HQCDEVSTKHNOLX-LLVKDONJSA-N 295.362 0.651 0 40 CCAB O=c1ccncn1CC1CCN([C@H]2CC[C@H]2O)CC1 585636867 OEZMFHZWRQYYOP-QWHCGFSZSA-N 263.341 0.479 0 40 CCAB CCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C 40470 ROGAFFXKZCRIBW-UHFFFAOYSA-N 268.342 0.944 0 40 CCAB O=C(CCc1ccccc1O)N[C@@H]1CCS(=O)(=O)C1 40467947 WBYGZSDWOKCHLQ-LLVKDONJSA-N 283.349 0.628 0 40 CCAB CCCn1[nH]cc/c1=N\C(=O)NC[C@@H]1COC(C)(C)O1 101731294 POHMEHNYTKCEDB-ILJRITOVSA-N 282.344 0.988 0 40 CCAB COCCN1CCN([C@@H](C)C(=O)N2CCCC2)CC1 69807851 IXFXMODVYQZMOJ-ZDUSSCGKSA-N 269.389 0.261 0 40 CCAB COC(=O)C1=[N+]([O-])O[C@H](C(=O)OC)[C@H]1c1ccc(F)cc1 1590407 VUITYFPNLLNYLX-ONGXEEELSA-N 297.238 0.520 0 40 CCAB COCCN1C[C@H](C(=O)NCCc2ccccc2)CC1=O 32796697 MUZCIRAPVUXHGW-CQSZACIVSA-N 290.363 0.840 0 40 CCAB COCCc1noc(CN2CCN(C[C@@H](C)O)[C@@H](C)C2)n1 71864641 AXPSOBBUXGFSPC-NWDGAFQWSA-N 298.387 0.145 0 40 CCAB CC(C)NC(=O)CNS(=O)(=O)c1ccc(F)cc1 8058229 SAPQYSDAEWCGOM-UHFFFAOYSA-N 274.317 0.629 0 40 CCAB O=C(O)[C@@]12[C@@H]3[C@H]4[C@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 100717014 CNZAUKZNFCYPHT-AEGAMUQOSA-N 299.120 0.699 0 40 CCAB COCCCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 2954249 UWFDDKMMMDUKRX-LLVKDONJSA-N 268.357 0.930 0 40 CCAB CNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1 804841 WACXSUAFLBNRGA-UHFFFAOYSA-N 299.356 0.015 0 40 CCAB C[C@H](OC(=O)Cc1cnn(-c2ccccc2)c1)C(N)=O 23344790 SNCYMQWLRCOXBH-JTQLQIEISA-N 273.292 0.832 0 40 CCAB CC(C)Sc1ccc(N2CCNC(=O)C2)nn1 78679731 GEWVJHZNOOHQTC-UHFFFAOYSA-N 252.343 0.913 0 40 CCAB Cc1cccc(NC(=O)[C@H]2CCCN([C@H](C)C(N)=O)C2)n1 106825629 ZNRUJUUVASJXKP-NEPJUHHUSA-N 290.367 0.914 0 40 CCAB C[C@H]1CN(C(=O)N[C@@H]2CCCCNC2=O)CCO1 44967946 XQBNQVBOTKXVFG-VHSXEESVSA-N 255.318 0.085 0 40 CCAB CCN(CC)C(=O)[C@@H](C)NC(=O)c1cc(C)no1 44940044 CXWDMKZTNVVNNI-SECBINFHSA-N 253.302 0.970 0 40 CCAB CCOC(=O)COc1ccccc1/C=C1\NC(=O)NC1=O 12729805 AZRWWSXGFMNHEO-YFHOEESVSA-N 290.275 0.809 0 40 CCAB COC(=O)CCCN(C)C(=O)[C@@H](C)NC(=O)c1ccoc1 48302267 PRTGLBOVOOJXQK-SNVBAGLBSA-N 296.323 0.810 0 40 CCAB C[C@H]1CCCN(C(=O)Cn2cnc3c(cnn3C)c2=O)C1 12819276 FZKLTKPBDUCMDJ-JTQLQIEISA-N 289.339 0.389 0 40 CCAB CCO[C@@H](C)C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 65440993 GBQSCVOLBXBCJR-WDEREUQCSA-N 292.401 0.199 0 40 CCAB Cc1csc(=O)n1CCC(=O)N1CCC[C@H](C(N)=O)C1 65566984 HAOVAXHWGVBLOF-JTQLQIEISA-N 297.380 0.332 0 40 CCAB CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 4504433 MAMOXDCTQCWFGQ-UHFFFAOYSA-N 283.353 0.565 0 40 CCAB CCN(CC)S(=O)(=O)NC[C@@H](CC(C)C)C(=O)OC 71924106 RJYHFMZVXZUFTB-LLVKDONJSA-N 294.417 0.998 0 40 CCAB CCn1cc(S(=O)(=O)NCc2cccnc2)cn1 6699833 KIUDWEYZUXSIEJ-UHFFFAOYSA-N 266.326 0.777 0 40 CCAB COC(=O)CC(=O)c1cnc(N2CCOCC2)nc1 66324816 ACGUJUVGSGTMAT-UHFFFAOYSA-N 265.269 0.059 0 40 CCAB CC(C)c1nsc(NC[C@H](O)CN2CCOCC2)n1 96482678 CHKKOMMICYGLFL-JTQLQIEISA-N 286.401 0.767 0 40 CCAB Cc1ccc(C(C)(C)C(=O)N2CCO[C@H](C(N)=O)C2)cc1 69515796 HLFXHEXJOXJJNH-ZDUSSCGKSA-N 290.363 0.985 0 40 CCAB COCCN1CCN(C(=O)c2ccncc2F)CC1=O 91982161 IXLHDSYUDAGIEE-UHFFFAOYSA-N 281.287 0.152 0 40 CCAB C[C@H](N[C@H](C)Cn1cccn1)C(=O)NC[C@@H]1CCCO1 72267741 DGOIHVVPGDBIPA-AGIUHOORSA-N 280.372 0.545 0 40 CCAB Cc1cnc(C(=O)N[C@H](C(N)=O)c2ccc(F)cc2)cn1 97146980 HQXSMBZOCFFTQA-LBPRGKRZSA-N 288.282 0.881 0 40 CCAB Cc1cccc(NCCNS(=O)(=O)N(C)C)n1 72307474 LQQVQBOZLLSSOA-UHFFFAOYSA-N 258.347 0.198 0 40 CCAB O=C(NC[C@@H](O)c1ccccc1F)[C@H]1CCCN1 95097966 ZJIJKWACGDUVJU-VXGBXAGGSA-N 252.289 0.727 0 40 CCAB CC(=O)N[C@@]1(C(=O)N2CC(O)C2)CCCc2ccccc21 95422177 NJBCEWNUXAFTFF-INIZCTEOSA-N 288.347 0.557 0 40 CCAB C[C@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)CCN1 88059646 PNBNZGSKQDWIJB-JTQLQIEISA-N 272.345 0.949 0 40 CCAB CC[C@@](C)(NC(=O)CCCOCCOC)C(=O)O 95969985 JSMPZMNMUZARJU-GFCCVEGCSA-N 261.318 0.799 0 40 CCAB CN(C)C(=O)CN1CCC(N2CCn3ccnc3C2)CC1 89311960 AAHDBGIECVMHOT-UHFFFAOYSA-N 291.399 0.251 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccccc1F 89401246 DZGCRTAZXSESFY-JQWIXIFHSA-N 253.273 0.934 0 40 CCAB C[C@@H]1C[C@@H](N2CCC(N3CCN(C)C3=O)CC2)C(=O)O1 75131525 QJYDWJAAMFLFPH-ZYHUDNBSSA-N 281.356 0.522 0 40 CCAB COc1cc(CN[C@H](C)C(=O)O)ccc1OCC(=O)O 62716924 NMZILLXDPJMQNK-MRVPVSSYSA-N 283.280 0.721 0 40 CCAB CCc1nnc(Sc2ccc(N)cc2C(=O)O)n1N 70462453 DZBKQPVQFFZBQD-UHFFFAOYSA-N 279.325 0.986 0 40 CCAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ncn[nH]1 35182980 XOUZOPHOOKMMCO-LLVKDONJSA-N 299.290 0.712 0 40 CCAB NCCNS(=O)(=O)c1ccc(Cl)cc1F 36286575 HTDLTEDBKLQTEO-UHFFFAOYSA-N 252.698 0.716 0 40 CCAB COC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C 39173101 LLBXYHZZERLBKQ-UHFFFAOYSA-N 274.317 0.581 0 40 CCAB Cc1nc([C@@H]2CCCCN2C(=O)CN(C)C)no1 72357387 CPJXYLCJEMKDLR-JTQLQIEISA-N 252.318 0.993 0 40 CCAB Cc1nnc(NC(=O)CCCN2C(=O)CCC2=O)s1 32931372 MPNJAZGXUHDHCH-UHFFFAOYSA-N 282.325 0.714 0 40 CCAB O=C(N[C@@H]1CCSC1=O)c1coc(NC(=O)C2CC2)n1 75157951 ZOGWMKJRFXGGIF-SSDOTTSWSA-N 295.320 0.785 0 40 CCAB COC(=O)[C@@H]1C[C@H](Oc2ccc(NC(C)=O)cc2)CN1 42783181 OBRGWEGPLMWKLP-STQMWFEESA-N 278.308 0.927 0 40 CCAB CC(=O)N1CCO[C@H](c2nccc(N(C)C)n2)C1 72382325 SCIXNMRJRXIIOH-JTQLQIEISA-N 250.302 0.462 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)CN)C1 79408979 NHGPFNYOEORMBH-VIFPVBQESA-N 257.334 0.461 0 40 CCAB COCCO[C@H]1COCCN(C2CCOCC2)C1 85436036 MZWSBOAUAGJSFQ-CYBMUJFWSA-N 259.346 0.529 0 40 CCAB biogenic,in-vitro COCc1cnc2n1CCN(C(=O)c1ccnn1C)[C@H]2C 96208837 PGNLINPNYUSCGN-JTQLQIEISA-N 289.339 0.980 0 40 CCAB O=C1COC2(CCN(Cc3ccncc3)CC2)CN1 96201328 GYYPNRUMYPPQOL-UHFFFAOYSA-N 261.325 0.563 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(CN)C(=O)O 242701683 WJUWMOHRWGGGEJ-BZPMIXESSA-N 297.376 0.925 0 40 CCAB CC(=O)NCC(=O)N[C@@H]1CCCC[C@@H](N2CCCC2)[C@@H]1O 257274915 NNERMJWIEMCOQR-UMVBOHGHSA-N 297.399 0.007 0 40 CCAB CC(C)n1nccc1C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O 257247082 IXIQUEGLESHAHC-RAIGVLPGSA-N 281.356 0.810 0 40 CCAB CN(C)C(=O)CN1CCO[C@H](c2cccc(N)n2)C1 257310231 UEGRLJDGLWHZKV-NSHDSACASA-N 264.329 0.125 0 40 CCAB Cc1nccc([C@@H]2CN(C(=O)Cn3cccn3)CCO2)n1 257296604 RDNGINYXWYBBBF-ZDUSSCGKSA-N 287.323 0.582 0 40 CCAB CC(C)=C[C@@H]1[C@@H](C(=O)N2CCO[C@H](C(N)=O)C2)C1(C)C 50856269 ZVDRVZOVBAMGOI-WOPDTQHZSA-N 280.368 0.938 0 40 CCAB O=C([C@@H]1CCCO1)N1CCN(CC(F)(F)F)CC1 54483024 DMCWEEAEPQPKSW-VIFPVBQESA-N 266.263 0.872 0 40 CCAB COc1ccnc(N2CCN(C[C@@H](C)O)[C@H](C)C2)n1 71859493 DPWMXEARYIONOI-GHMZBOCLSA-N 266.345 0.377 0 40 CCAB CC(C)C(=O)NCc1ccnc(N2CCOCC2)n1 96121106 SDVUDHZJKWXLON-UHFFFAOYSA-N 264.329 0.585 0 40 CCAB CC(=O)Nc1ccccc1CN[C@@H]1CCS(=O)(=O)C1 89265617 PWXBZPRFGOKSTH-GFCCVEGCSA-N 282.365 0.922 0 40 CCAB CCOc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)cc1 89755599 WYFZVKIMKVNDQR-NSHDSACASA-N 276.292 0.620 0 40 CCAB CCc1noc(CN2C(=O)[C@@H]3CCCCN3C2=O)n1 95348865 IMYDCGNXIPBXPP-QMMMGPOBSA-N 264.285 0.949 0 40 CCAB O=C(C[C@H](C(=O)O)N1CCOCC1)Nc1cccc(F)c1 5258676 ZXSNCYPGKSNYCD-GFCCVEGCSA-N 296.298 0.940 0 40 CCAB CO[C@]1(Cc2ccccc2)C(=O)N=C(S)NC1=O 5606862 VZESKGMZKLUAAE-UHFFFAOYSA-N 264.306 0.557 0 40 CCAB CCn1cc(S(=O)(=O)n2cc(Cl)cn2)cn1 16990079 USDBZKZUHBJHGG-UHFFFAOYSA-N 260.706 0.990 0 40 CCAB Cn1c(=O)c2[nH]c([C@H]3C[C@H]4CC[C@@H]3C4)nc2n(C)c1=O 17380912 UZJCKVSZSVKARK-YIZRAAEISA-N 274.324 0.864 0 40 CCAB COCc1cc(C)nc(N2CCOCC2)c1C(N)=O 18996805 QIIFQZWUTJMVDG-UHFFFAOYSA-N 265.313 0.472 0 40 CCAB O=C(NCc1nnc2ccc(N3CCCC3)nn12)C1CC1 238928873 UWYZTCZXWIBVOP-UHFFFAOYSA-N 286.339 0.751 0 40 CCAB O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1ccno1 575607563 IRKANWLCMCGMJO-VIFPVBQESA-N 299.294 0.121 0 40 CCAB COc1cccc(CNC(=O)CN2CCNCC2)c1 23292064 RRCGFYXNNVGTRZ-UHFFFAOYSA-N 263.341 0.217 0 40 CCAB Cc1cc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)no1 6083258 YNIRYCDQVXCWAM-UHFFFAOYSA-N 277.236 0.412 0 40 CCAB CN1CCN(C2CCN(CCn3nccn3)CC2)C1=O 1888834997 FASIXIDPTANPPY-UHFFFAOYSA-N 278.360 0.110 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)c2cccc(C(=O)O)c2)C1 35347586 OKIYHBQYTLEXIZ-LLVKDONJSA-N 276.292 0.722 0 40 CCAB O=c1n(CC2CC2)nc2c(-n3ccnc3)nccn12 2087000740 YZKHOCIWGCRLGM-UHFFFAOYSA-N 256.269 0.487 0 40 CCAB CCOCC(=O)N[C@H]1CCc2onc(CO)c2C1 2055731558 DSDOEROQPYLPFK-QMMMGPOBSA-N 254.286 0.177 0 40 CCAB Cn1cc(C(=O)N2CCc3nc4ncccc4cc3C2)nn1 1890109344 OEKDDUQYRQCJPF-UHFFFAOYSA-N 294.318 0.957 0 40 CCAB C[C@@H]1CN(CCN2C(=O)NC(C)(C)C2=O)CCO1 40071622 TZPIOGRAQYBNCU-SECBINFHSA-N 255.318 0.038 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)N2CCC3(CC2)OCCO3)n1 12358006 RFKWTQBJVOBUNN-UHFFFAOYSA-N 295.295 0.097 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)N2CCSCC2)n1 12358008 CPDGQQFKCHXXLL-UHFFFAOYSA-N 255.299 0.307 0 40 CCAB CCCC[C@H](N)C(=O)N[C@@H](CCSC)C(N)=O 1579630 PFGYKBINIQIUDT-IUCAKERBSA-N 261.391 0.227 0 40 CCAB CCCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CCC 3065121 JTNFKKHKSBWRPJ-UHFFFAOYSA-N 297.398 0.382 0 40 CCAB C[C@@H]1CC[C@H](C(N)=O)CN1c1ncnc2c1cnn2C 42740194 NFBHXWXNMKNEET-BDAKNGLRSA-N 274.328 0.454 0 40 CCAB O=C(NCCC(=O)N1CCOCC1)c1cccs1 24353355 JPQFPVZXONKUPM-UHFFFAOYSA-N 268.338 0.727 0 40 CCAB C[C@@H](C(=O)NCc1cccnc1N(C)C)n1cncn1 43056776 VSSHQVYEUKFNBT-JTQLQIEISA-N 274.328 0.617 0 40 CCAB CCN1CCN([C@H](C)CNC(=O)Nc2nncs2)CC1 43127446 KBSMDVSXFHLCCX-SNVBAGLBSA-N 298.416 0.686 0 40 CCAB CCOCC(=O)N1CCN(Cc2nc(C)c(C)o2)CC1 106389260 CKLSRYBPBHTABC-UHFFFAOYSA-N 281.356 0.972 0 40 CCAB Cc1cc(N(C)C)nc(N2CCN(C[C@H](C)O)[C@@H](C)C2)n1 106906078 PPSOJJOAYZYLJI-STQMWFEESA-N 293.415 0.742 0 40 CCAB CC1=C[C@]23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C 100066391 FWDDYLWFBHUEKH-MUVVKYGDSA-N 294.303 0.106 0 40 CCAB biogenic,in-vitro C[C@@H]1C[C@@H](C)CN(CCN[C@H](C)CS(C)(=O)=O)C1 108329269 UHZFKLWWDNCKED-JHJVBQTASA-N 276.446 0.987 0 40 CCAB CC(C)[C@@H]1NC(=O)N(CC(=O)N2CCCCC2)C1=O 57503520 CVEBQHYBMZTBRA-NSHDSACASA-N 267.329 0.575 0 40 CCAB CC(=O)NCCNC(=O)C1CCN(CC(F)(F)F)CC1 44877822 NUUMMSGBFQRPCV-UHFFFAOYSA-N 295.305 0.513 0 40 CCAB CNC(=O)c1nc2ncc(C(=O)c3ccccc3O)cn2n1 44978497 KLDOKIWMGKFMGZ-UHFFFAOYSA-N 297.274 0.421 0 40 CCAB CCN(CC)C(=O)CN(C)c1cc(=O)n2ccccc2n1 10973809 FBFWICLNOCUHGS-UHFFFAOYSA-N 288.351 0.999 0 40 CCAB Cc1ccc2nc(COC(=O)Cn3cccn3)cc(=O)n2c1 11116690 MCSGGFRGPLHMDP-UHFFFAOYSA-N 298.302 0.943 0 40 CCAB NS(=O)(=O)CCNc1cnc2ccccc2n1 48400189 LGZYOQVEAQYGKH-UHFFFAOYSA-N 252.299 0.330 0 40 CCAB Cc1ccc(C)c(OC[C@@H](O)CN2C(=O)N[C@H](C)C2=O)c1 12901256 VQHQDFTVKFOFAK-NEPJUHHUSA-N 292.335 0.983 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccc(F)cc1)OC 5184116 NCXSRMSQRXFKPP-UHFFFAOYSA-N 270.260 0.499 0 40 CCAB CC1(C)Cc2cccc(OCCNS(N)(=O)=O)c2O1 65427984 KRLPZIKOPXABNZ-UHFFFAOYSA-N 286.353 0.572 0 40 CCAB Cc1c[nH]nc1[C@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C1 72385612 ULHHMWSCJZCNER-VIFPVBQESA-N 273.296 0.431 0 40 CCAB Cc1nc(S(=O)(=O)N2CCOCC2(C)C)cn1C 66101521 LAEJPMHIQCTJFK-UHFFFAOYSA-N 273.358 0.528 0 40 CCAB CCOC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC 7738750 YJSLEHIQMWIZTO-UHFFFAOYSA-N 262.265 0.886 0 40 CCAB COCCNC(=O)C1CCN(C(=O)c2ccco2)CC1 8246409 KRELRGPPFPTUAT-UHFFFAOYSA-N 280.324 0.894 0 40 CCAB C[C@@H]1C[C@@H](N2CCC[C@H](Cn3cncn3)C2)C(=O)O1 69628201 NDBDPBMMWXOJLU-GRYCIOLGSA-N 264.329 0.694 0 40 CCAB COc1c(CNC(=O)c2ccon2)c(C)nn1C 97082181 VCRNTIVIGBCROL-UHFFFAOYSA-N 250.258 0.655 0 40 CCAB Cc1ccc(C(=O)N[C@H]2CCN(c3cnn(C)c3)C2=O)cn1 98010419 UMFXQNNWDKXECI-ZDUSSCGKSA-N 299.334 0.659 0 40 CCAB COc1cc([C@H]2CNCCN2)cc(OC)c1OC 39564229 SZZIGSBHEDAVBX-SNVBAGLBSA-N 252.314 0.946 0 40 CCAB O=C1CN(c2ncc(F)c(=O)[nH]2)CCN1c1ccccc1 32590306 SEOWBLXJGCKAKR-UHFFFAOYSA-N 288.282 0.762 0 40 CCAB COC(=O)c1cc(C(=O)O)nn1CC(F)(F)F 408717809 VELAJYCSJWAOEE-UHFFFAOYSA-N 252.148 0.930 0 40 CCAB Cc1n[nH]c(=O)nc1SCC(=O)NC1CCCC1 31773553 NWAGFKMBUNYITI-UHFFFAOYSA-N 268.342 0.624 0 40 CCAB CCCCC[C@H](O)CCCC(=O)OC[C@H](O)CO 38654406 ILJDYMFZBMWGGZ-NWDGAFQWSA-N 262.346 0.994 0 40 CCAB endogenous,in-man Cc1ccc([C@@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)o1 38671244 NWVXMUVVXVADEF-QMMMGPOBSA-N 276.252 0.200 0 40 CCAB O=C(Nc1cccnc1)[C@@H]1CN(c2ncccn2)CCO1 72355761 FBRBBGOMIOXBOI-LBPRGKRZSA-N 285.307 0.716 0 40 CCAB CCn1cc(CNC[C@]2(O)CCCN(C)C2)cn1 41124060 CKPSDUUPUALCMR-CYBMUJFWSA-N 252.362 0.449 0 40 CCAB O=C(O)c1nnc2ccc(N3CCOCC3)cc2n1 45930198 OZGOSTYBTKQRKA-UHFFFAOYSA-N 260.253 0.560 0 40 CCAB CC(C)n1cc(CNCCN2CCOCC2)cn1 226237676 CTEAXROQFUMERI-UHFFFAOYSA-N 252.362 0.886 0 40 CCAB O=C(NCCCc1cnc2ncnn2c1)c1cccnc1 225640903 JBTMGVHCYXRBTE-UHFFFAOYSA-N 282.307 0.882 0 40 CCAB Cn1nccc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C1CC1 239352661 ACYHZSHEYKZVNK-BXKDBHETSA-N 262.313 0.207 0 40 CCAB C[S@@](=O)c1nncn1CC(=O)c1ccc2c(c1)CCO2 96447767 SNMIWENZNRVZQF-FQEVSTJZSA-N 291.332 0.833 0 40 CCAB CC[C@@H](CNS(N)(=O)=O)Oc1cccc(F)c1 96460846 GRHQKEIHXJXSOH-VIFPVBQESA-N 262.306 0.776 0 40 CCAB CN(C)CCN1CC[C@H]2C[C@H](C(=O)N3CCCC3)O[C@@H]2C1 96066090 JWCIDLFNKFOWGD-RRFJBIMHSA-N 295.427 0.650 0 40 CCAB Cc1nccn1[C@@H]1CC[C@@H](NC(=O)c2cn(C)cn2)[C@H]1O 257341767 ZLXGXQSDLFIQNJ-RAIGVLPGSA-N 289.339 0.419 0 40 CCAB CCN[C@@H]1CCOC2(CCN(C(=O)CO)CC2)C1 257274993 NNNRKRYHZUFJAM-LLVKDONJSA-N 256.346 0.128 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)CCCn2cncn2)[C@H]1O 257237521 HGWXSPBHMHVPJG-YRGRVCCFSA-N 296.371 0.493 0 40 CCAB CN1C(=O)N(CCc2cn(C)cn2)C(=O)C1(C)C 927528161 SCWNFHGORVOLJL-UHFFFAOYSA-N 250.302 0.635 0 40 CCAB O=C([C@@H]1C[C@@H](O)CN1)N1CCC(Oc2ccccc2)CC1 37650885 ARPZWPJTEPVZGG-DOMZBBRYSA-N 290.363 0.779 0 40 CCAB Cc1nc(CN2CCN(c3ncncc3C)CC2)no1 641370574 FCORBNKAEJNNBS-UHFFFAOYSA-N 274.328 0.799 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCC[C@H](COC)C1 79091132 PNMBIVVECUFCCT-UWVGGRQHSA-N 257.334 0.189 0 40 CCAB C[C@@H]1CN(CCS(C)(=O)=O)CCN1c1nccs1 95950584 RGBHSFUUQOAFHC-SNVBAGLBSA-N 289.426 0.698 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C[C@H]2O 585669984 MDYLMEPXLDRAEW-SNVBAGLBSA-N 284.356 0.885 0 40 CCAB CC(C)[C@@H](C(N)=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 5368566 JQPCUQINUOOTDL-SSRBZLIGSA-N 264.325 0.527 0 40 CCAB CO[C@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@@H]1N2C(N)=O 5181685 XPKFKYCMXOMBQD-HVQQFZCJSA-N 292.291 0.329 0 40 CCAB CC(=O)NCC[C@@H]1CCCN1Cc1cnn(C)c1 205676551 WYKBGDNMQQAMBE-ZDUSSCGKSA-N 250.346 0.911 0 40 CCAB CNC(=O)CSc1nnc(-c2ccccc2OC)n1N 3352776 DTFKHOKCEPAKEZ-UHFFFAOYSA-N 293.352 0.506 0 40 CCAB O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCCC1 23641090 BYDKMEMBUHXGKW-UHFFFAOYSA-N 297.380 0.703 0 40 CCAB CC(C)C[C@@H](C(=O)O)N1CC[C@@H](N2CCOCC2)C1 629485409 VFNXRJFMRNPVKJ-OLZOCXBDSA-N 270.373 0.892 0 40 CCAB CCC(=O)N1CCC[C@@](C(=O)N(C)C)(n2ccnc2)C1 2055759376 QYIWYAWPQSNYLR-CQSZACIVSA-N 278.356 0.699 0 40 CCAB CC(=O)NCC(=O)N1CCC[C@H](Oc2ccnc(C)n2)C1 575610154 TZMREHJRYUASSG-LBPRGKRZSA-N 292.339 0.291 0 40 CCAB O=C1C[C@H]2C(=O)C[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 100813119 FYBYTIAYCLNTRP-DJBIQUGXSA-N 283.283 0.970 0 40 CCAB CCc1cccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1 529442 GMWNIBOFJYOLRC-UHFFFAOYSA-N 289.291 0.643 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(F)c3)[C@H]2C1 9061240 ACWAFDFVAGTVSE-UWVGGRQHSA-N 286.353 0.686 0 40 CCAB COC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 24256865 QHWAPNOAXWUMKP-LLVKDONJSA-N 299.348 0.931 0 40 CCAB O=C1N[C@H](C(=O)O)CS[C@H]1Cc1ccccc1 12505235 QAWMNMNSMZUBGW-UWVGGRQHSA-N 251.307 0.914 0 40 CCAB O=C(NC(=S)NNc1ccccc1)C1=COCCO1 1294451 DEESWXLGEZLWJQ-UHFFFAOYSA-N 279.321 0.892 0 40 CCAB NCCN1CCO[C@H](CC(=O)Nc2ccccc2)C1=O 8559489 DPZAYIOYKKPVBA-GFCCVEGCSA-N 277.324 0.201 0 40 CCAB CCCCOc1ccc(NC(=O)C(=O)NCCO)cc1 9232644 IPUHJPFIHOTMDQ-UHFFFAOYSA-N 280.324 0.913 0 40 CCAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1c[nH]c(=O)[nH]1 12795886 LWKTYUORGOYHMT-UHFFFAOYSA-N 299.290 0.212 0 40 CCAB CN1C(=O)N[C@H](c2cccs2)C2=C1CN(CCO)C2=O 36678943 IPEPEAYWLYTQOH-LLVKDONJSA-N 293.348 0.533 0 40 CCAB C=C1c2ccccc2C(=O)N1CC(=O)O[C@H](C)C(N)=O 11578906 BIIVOEHMTOFSOI-SECBINFHSA-N 274.276 0.530 0 40 CCAB COC[C@H](C)NC(=O)Cn1c(-c2ccccc2)noc1=O 60106929 NQBPHCKDQZKPFT-JTQLQIEISA-N 291.307 0.654 0 40 CCAB C[C@]1(c2ccc(F)cc2F)NC(=O)N(CC(=O)O)C1=O 37011679 ZWPBYAOWRZBOCL-GFCCVEGCSA-N 284.218 0.816 0 40 CCAB in-vitro CC(=O)N1CCO[C@H]2CCN(C(=O)c3cc(C)n[nH]3)C[C@@H]21 108526533 VHKGAMUIFRZHDX-STQMWFEESA-N 292.339 0.180 0 40 CCAB CN(C)CCCNC(=O)CCNc1ncnc2[nH]cnc12 12296737 PLAFGUOKDLWADJ-UHFFFAOYSA-N 291.359 0.223 0 40 CCAB biogenic Cn1ncc(NC(=O)c2noc3c2CCCC3)c1C(N)=O 2808616 HMCWLTIWBTWQMC-UHFFFAOYSA-N 289.295 0.638 0 40 CCAB Cn1nccc1C(=O)NCCN1C(=O)c2ccccc2C1=O 65402487 XPRPPTLALPZBHB-UHFFFAOYSA-N 298.302 0.446 0 40 CCAB CC(C)COCCC(=O)NCCCN1C(=O)CCC1=O 65541264 BMTOPKKZMRJRKX-UHFFFAOYSA-N 284.356 0.704 0 40 CCAB O=C(O)C1=C[C@H](c2ccc(F)cc2)n2nnnc2N1 4998545 JZEQLHPVHNHGIJ-SECBINFHSA-N 261.216 0.796 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)Cn2cc(C)cn2)CC1 71881012 RYMUGHYAUGMFDZ-ZDUSSCGKSA-N 280.372 0.107 0 40 CCAB COCCN1Cc2cc(C(=O)OC)ccc2OCC1=O 96530212 CPDKBNLCAAMEAG-UHFFFAOYSA-N 279.292 0.841 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)N[C@H](C)c1nncn1C 89904360 NJMDJCKIJQZLQH-NXEZZACHSA-N 277.332 0.461 0 40 CCAB Cc1cnc(CNCC2CCN(CCO)CC2)cn1 75602814 MUFFSBSRFJZENG-UHFFFAOYSA-N 264.373 0.579 0 40 CCAB Cc1cc(COC(=O)CN2C(=O)NC(C)(C)C2=O)on1 21735565 KXJOUPBAQKKIJD-UHFFFAOYSA-N 281.268 0.357 0 40 CCAB CC(=O)N(C[C@H]1CCCCN1C(=O)[C@H](C)N)C1CC1 79417793 WLZQPEZVZSSWKH-GXFFZTMASA-N 267.373 0.726 0 40 CCAB C[C@H]1CN(CCCN2CCCCC2)CCN1CCO 189246166 ICDJMEOIATZISX-HNNXBMFYSA-N 269.433 0.861 0 40 CCAB CC(C)(C)OC(=O)N1CCn2c(C=O)nnc2C1 75844240 SURBHXJZUCWWOG-UHFFFAOYSA-N 252.274 0.841 0 40 CCAB CC(=O)N1CC(C(=O)Nc2ccc3c(c2)OCCO3)C1 70812551 MQNJPLAZHJLHTK-UHFFFAOYSA-N 276.292 0.875 0 40 CCAB CCN1CCN(C(=O)[C@@H](C)NCCn2cc(C)cn2)CC1 69896327 MUGFYSHRXNESKI-CQSZACIVSA-N 293.415 0.334 0 40 CCAB CON(C)C(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1 70816916 PXPUQCUMRVEPRB-UHFFFAOYSA-N 292.291 0.507 0 40 CCAB COc1ccccc1C(=O)Cn1cc(C(=O)O)nn1 70459882 OEVLDNGHUBASAM-UHFFFAOYSA-N 261.237 0.868 0 40 CCAB COc1ccc([C@H]2N[C@@H](C(=O)O)C[C@H]3NC=N[C@H]32)cc1 70503689 DDBKZVFOZINLEB-FDYHWXHSSA-N 275.308 0.552 0 40 CCAB COCC(=O)N1CCN(Cc2nc(C(C)C)no2)CC1 47996269 UNRGQFIRFXAYRP-UHFFFAOYSA-N 282.344 0.484 0 40 CCAB CCOC(=O)CCn1nnn(-c2ccccc2)c1=O 193180110 ZRRRWLQCKMVSKT-UHFFFAOYSA-N 262.269 0.382 0 40 CCAB C[C@H]1[C@@H](C)N(C(=O)CCCn2ccnc2)CCS1(=O)=O 96412800 ONFJYHZBPDLIRT-NEPJUHHUSA-N 299.396 0.697 0 40 CCAB CC(=O)N1CCO[C@@H]2CCN(C(=O)c3cc[nH]n3)CC[C@H]21 96249511 NGTBVCONFQYKHK-CHWSQXEVSA-N 292.339 0.262 0 40 CCAB CN1CC[C@]2(CCC[C@H](CNC(=O)c3ccnnc3)O2)C1 96208407 DOKDWQNCFKFYCB-UKRRQHHQSA-N 290.367 0.850 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccoc2)Cc2ccnn21 247972518 VAMOHTVXGPRPBJ-GFCCVEGCSA-N 260.297 0.779 0 40 CCAB COC(=O)c1ccc(C(=O)N2CC(n3ccnn3)C2)cc1 253473810 YSJDNYUDWRSVLI-UHFFFAOYSA-N 286.291 0.762 0 40 CCAB Cn1cc(CCNC(=O)c2ccn(C)c(=O)c2)cn1 53971209 IYFKOYCEJLNYHI-UHFFFAOYSA-N 260.297 0.091 0 40 CCAB O=C(NCc1nccc(N2CCOCC2)n1)c1ccccn1 96120881 PTUYKYUULMYBFC-UHFFFAOYSA-N 299.334 0.638 0 40 CCAB Cc1cc(NC(=S)NC[C@@H]2CCS(=O)(=O)C2)no1 575425291 SSBVORKVOFURJY-QMMMGPOBSA-N 289.382 0.704 0 40 CCAB COCC(=O)N1CC2(CC[C@@H](CN3CCCC3=O)CO2)C1 585093677 IOFBEMZHACGOGE-LBPRGKRZSA-N 296.367 0.263 0 40 CCAB NC(=O)C1CCN(c2ccc(N)cc2C(=O)O)CC1 58013980 BUMXQWHTIQKILS-UHFFFAOYSA-N 263.297 0.669 0 40 CCAB CNC(=O)C(=O)NC[C@H](O)c1cn(C)c2ccccc12 96096518 FOVVNDXBMDEPEJ-LBPRGKRZSA-N 275.308 0.074 0 40 CCAB COC(=O)C[C@@]1(C(=O)OC)Nc2ccccc2C(=O)O1 5104687 BOYVOXXOEAREBW-CYBMUJFWSA-N 279.248 0.701 0 40 CCAB C[C@H]1CCC[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)[C@@H]1O 5082352 QBQZXZIYUPVIFD-HJUHTLPRSA-N 269.341 0.587 0 40 CCAB COCC(=O)N[C@H]1CC(=O)N(CC2CCCCC2)C1 15074839 RVJVTYKLYKKMJR-LBPRGKRZSA-N 268.357 0.930 0 40 CCAB CC(=O)OC1=CN(C)S(=O)(=O)[C@H]2C=CS[C@H]12 19894211 UUTGXUIZRQYJTD-DTWKUNHWSA-N 261.324 0.664 0 40 CCAB Cn1ccc(C2CCN(c3nccn(C)c3=O)CC2)n1 575607996 WROMVOVHZOAUAJ-UHFFFAOYSA-N 273.340 0.898 0 40 CCAB CC[C@H](C)NC(=O)Cn1cnc2ncccc2c1=O 12803710 QZRAJJKPRXQQGR-VIFPVBQESA-N 260.297 0.706 0 40 CCAB Cn1cnc(N2CC[C@H](C(=O)NC(C)(C)C)C2)cc1=O 1888844573 JXRAGYOTZNFBSP-JTQLQIEISA-N 278.356 0.521 0 40 CCAB C[C@@H](NC(=O)c1n[nH]c2ccccc12)C(=O)NC1CC1 13593225 VYIZRFMHZZNKEO-MRVPVSSYSA-N 272.308 0.960 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)c1ccccn1 240178604 ZCDDZDMTUQUDKN-UHFFFAOYSA-N 270.252 0.155 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2c(F)cccc2F)C[C@H]1O 257341049 ZIQGXYVWOHXYKP-GHMZBOCLSA-N 270.279 0.712 0 40 CCAB NC(=O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 141481 SYFWANXFNDXPCG-UHFFFAOYSA-N 290.371 0.951 0 40 CCAB CN1C[C@@H](NC(=O)COCc2ccccc2)CCC1=O 20137691 PSTWXGNGMFRKBX-ZDUSSCGKSA-N 276.336 0.940 0 40 CCAB C[C@@H](NC(=O)CN1CCSC1=O)[C@@H]1CCCO1 40509080 SEMQWRVBJVPLFX-BDAKNGLRSA-N 258.343 0.839 0 40 CCAB COc1cc(CNC(=O)NC2CC2)ccc1OCC(N)=O 40549266 BFEQVOCWQBIFJR-UHFFFAOYSA-N 293.323 0.521 0 40 CCAB CC(C)CNC(=O)NC(=O)[C@H](C)N1C[C@H](C)O[C@H](C)C1 32888185 PICKHWGLRHPYOW-TUAOUCFPSA-N 285.388 0.966 0 40 CCAB O=C(Cn1cnnn1)N[C@@H]1CCN(Cc2ccccc2)C1 52918007 CREJGRZKJKWWTO-CYBMUJFWSA-N 286.339 0.064 0 40 CCAB COCCNS(=O)(=O)c1cccc2nsnc12 3015083 HXVNSQMSTZZJQS-UHFFFAOYSA-N 273.339 0.616 0 40 CCAB CSCC[C@@H](N)C(=O)N[C@H](CCSC)C(=O)O 1605260 ZYTPOUNUXRBYGW-HTQZYQBOSA-N 280.415 0.389 0 40 CCAB endogenous,in-man O=C(O)CNS(=O)(=O)c1cc(C(=O)O)ccc1Cl 3205676 JBQHVYOYUIGYJQ-UHFFFAOYSA-N 293.684 0.401 0 40 CCAB O=C1CN(C(=O)CN2CCSc3ccccc32)CCN1 24222137 PUETZWADWAPTES-UHFFFAOYSA-N 291.376 0.557 0 40 CCAB Cc1cccc(C)c1NC(=O)C[C@@H](NCCO)C(=O)O 4192637 AYBIQBVTXJQEGK-LLVKDONJSA-N 280.324 0.667 0 40 CCAB O=C1C[C@@H](c2ccccc2)N2N=C(NC(=O)C3CC3)NC2=N1 1279505 MMOYXLRQHDZVAP-NSHDSACASA-N 297.318 0.716 0 40 CCAB Cn1cncc1CN1CCC[C@@]2(CCNC2=O)CC1 108535201 ZVEDMKDMBNJKRA-CQSZACIVSA-N 262.357 0.912 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@H]1C(=O)N1CCCCC1 102238192 WDBSFMAGIDPLAF-MMWGEVLESA-N 251.282 0.653 0 40 CCAB Cn1nc(C(=O)O)cc1OCC(=O)N1CCCCC1 57332089 AHWNPUJRLNWPSN-UHFFFAOYSA-N 267.285 0.510 0 40 CCAB CC(=O)NCCNC(=O)c1ccc(C(F)(F)F)nc1 27672208 MIQSGUIOPSCAOT-UHFFFAOYSA-N 275.230 0.966 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N2CCC(CC(N)=O)CC2)on1 44951153 MDXLKFPXGIPNCZ-JTQLQIEISA-N 294.355 0.897 0 40 CCAB OCCOCCNc1nn2cnnc2c2ccccc12 27913283 OTDPCULQGGPZOT-UHFFFAOYSA-N 273.296 0.698 0 40 CCAB CN(C(=O)CC[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 46196934 BWCFDYQHTSAYNK-QWRGUYRKSA-N 275.370 0.591 0 40 CCAB C[C@@H](CO)NC(=O)c1cn(CC2CCCCC2)nn1 11873625 GZHNTYYJYVJSJE-JTQLQIEISA-N 266.345 0.969 0 40 CCAB O[C@H]1C[C@@H]2[C@@H]3[C@H]1[C@@H]1[C@@H](O)C[C@@H]4[C@@H]5C[C@@H](O)[C@@H]2[C@H]5[C@@H]3[C@H]41 104290379 XQXSPPJNMCEGCY-OAMJMKPZSA-N 262.349 0.483 0 40 CCAB CCc1c(C(=O)N2CCCC2)cnn1-c1ccc(=O)[nH]n1 12987023 QMBAQNLCCZBVMY-UHFFFAOYSA-N 287.323 0.754 0 40 CCAB CC(C)CN1C[C@@H](C(=O)NCCCn2ccnc2)CC1=O 65605199 OHEJKVFTIFBEJP-ZDUSSCGKSA-N 292.383 0.894 0 40 CCAB c1ncn(-c2ccc(CN[C@@H]3CCc4ncnn4C3)cc2)n1 69488770 XOLHXJYOJQLRCJ-CYBMUJFWSA-N 295.350 0.963 0 40 CCAB O=C(O)[C@H]1CN(C(=O)[C@@H]2COc3ccccc32)CCO1 70391059 HAUKCORFBNYADS-ZYHUDNBSSA-N 277.276 0.475 0 40 CCAB CCC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)NC 72268866 VKOGSILDSSDYEH-NEPJUHHUSA-N 267.373 0.598 0 40 CCAB CNC(=O)NC(C)(C)C(=O)N[C@@H]1CCc2nccn2C1 72278717 BFPCOBQRKMTYFQ-SECBINFHSA-N 279.344 0.022 0 40 CCAB CC(C)S(=O)(=O)[C@@H](C)C(=O)OC[C@H]1CCCO1 95954589 GZTPKELXXQFDSG-VHSXEESVSA-N 264.343 0.920 0 40 CCAB CCn1c(C)cc(C(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)c1C 89300296 HJAXSRNLFLNZSP-WCQYABFASA-N 293.367 0.888 0 40 CCAB Cc1nccc(C(=O)N2CCN(CC(C)(C)O)CC2)n1 75133751 OKGWKSHKIOYPHN-UHFFFAOYSA-N 278.356 0.314 0 40 CCAB CCCNC(=O)CN1CC[C@@H](N(C)Cc2noc(C)n2)C1 76047363 HYJMAYICZJCOFZ-GFCCVEGCSA-N 295.387 0.410 0 40 CCAB O=C1CCCN1C[C@@H]1CCCN(C(=O)c2cnccn2)C1 72368279 OWULYAZRXYWGQI-LBPRGKRZSA-N 288.351 0.951 0 40 CCAB COc1ccc(C(=O)N2CC[C@H](C(=O)N(C)C)C2)cn1 72344559 XIFPHPSQXICBJN-NSHDSACASA-N 277.324 0.641 0 40 CCAB CN(C)c1nc(N)nc(CS[C@@H]2CCCCNC2=O)n1 78555637 ZEJIWAWXVLFVAV-MRVPVSSYSA-N 296.400 0.422 0 40 CCAB COCCNC(=O)CN1CCN(c2ccc(O)cc2)CC1 36382479 KPKRVXLMJNPARJ-UHFFFAOYSA-N 293.367 0.277 0 40 CCAB O=C([C@@H]1COc2ccccc2O1)N1CCC(O)CC1 35110791 DBVPLCDMCFMLNT-ZDUSSCGKSA-N 263.293 0.810 0 40 CCAB NC[C@@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218000269 AHZUOEZKXVJPIY-KOLCDFICSA-N 289.740 0.916 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)CCc2ccccc2)CCO1 72379482 OJFIHNFJGZZXPX-MRXNPFEDSA-N 290.363 0.983 0 40 CCAB Cc1nn(C)c2cnn([C@H](C)C(=O)N3CCN(C)CC3)c12 40714968 LKRZEZBXEILJTA-LLVKDONJSA-N 290.371 0.413 0 40 CCAB Cc1nc(NC(=O)Cn2ccc(=O)[nH]c2=O)sc1C 48499155 CSADKZUUVPDXMB-UHFFFAOYSA-N 280.309 0.249 0 40 CCAB Cn1[nH]c(=O)c(Br)c(Br)c1=O 197775066 IBUQVDSOFXMWTO-UHFFFAOYSA-N 283.907 0.599 0 40 CCAB CC(=O)N[C@@H](C(=O)N[C@H](C)c1nc[nH]n1)C1CCCC1 95405467 UBMFPXDCWNVFGL-LDYMZIIASA-N 279.344 0.677 0 40 CCAB CCS(=O)(=O)N1Cc2nccn2C[C@@H](CN(C)C)C1 96059192 NOETUIRVZHUCBQ-LLVKDONJSA-N 286.401 0.226 0 40 CCAB C[C@H](N)C(=O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O 521825125 JSZTUHUBFAKSMW-ONGXEEELSA-N 278.308 0.105 0 40 CCAB Cn1cc(C(=O)N2CCO[C@H](c3cccc(N)n3)C2)cn1 257303182 SGDAAPQLLLLBSJ-LBPRGKRZSA-N 287.323 0.611 0 40 CCAB O=C(c1cnccn1)N1CCOC[C@@H]1c1ccn[nH]1 257213456 CHRAATSACIVFGW-LLVKDONJSA-N 259.269 0.413 0 40 CCAB CCCS(=O)(=O)N1CC2(C[C@@H](OCC)CCO2)C1 575406879 WTNAWLZDYMCWCM-NSHDSACASA-N 277.386 0.996 0 40 CCAB CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1cccn1C 585288239 SFVFLSVAEVQPGD-BNOWGMLFSA-N 296.367 0.246 0 40 CCAB COC1CCN(CC(=O)NCc2cccnc2)CC1 71893056 KRAQWRMVRYDVOO-UHFFFAOYSA-N 263.341 0.809 0 40 CCAB COc1ncccc1C(=O)N1CC(n2nccn2)C1 888107048 RLENTLZKQUJGNF-UHFFFAOYSA-N 259.269 0.379 0 40 CCAB CCN1C[C@H](C(=O)NCCc2csc(C)n2)CC1=O 46329190 KKDOTFKTEARWSC-SNVBAGLBSA-N 281.381 0.979 0 40 CCAB CC[C@](C)(NC(=O)CCN1CCOC1=O)C(=O)OC 60308336 QGWVXHYNTHHVQA-LBPRGKRZSA-N 272.301 0.287 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)c2cc(C3CC3)on2)C1 96365161 NUKPGIRCBTVFLY-VIFPVBQESA-N 284.337 0.811 0 40 CCAB CN[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1 118526857 XQSHCFQFHCVQLK-BDAKNGLRSA-N 258.318 0.757 0 40 CCAB COc1ccc(Cc2n[nH]c(NCCCO)nc2=O)cc1 5154564 QPXMQUYKYWXLOR-UHFFFAOYSA-N 290.323 0.559 0 40 CCAB CCCNC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12 5183148 JTEZQCUSQJRAJJ-UHFFFAOYSA-N 289.291 0.606 0 40 CCAB CCc1nn(CC(N)=O)c(=O)c2cc3ccsc3n12 12114257 WZNUARRTZWIYPC-UHFFFAOYSA-N 276.321 0.758 0 40 CCAB N=C(N)NNS(=O)(=O)c1ccc(Br)cc1 13808139 WKUGKVBMEINHAF-UHFFFAOYSA-N 293.146 0.125 0 40 CCAB O=S(=O)(c1ccccc1F)N1CC(n2ccnn2)C1 225693990 HKEGKRMMFSZJTH-UHFFFAOYSA-N 282.300 0.663 0 40 CCAB COCCCNC(=O)Cn1c(=O)cnc2ccccc21 3378912 QYAYGALTZVUYBE-UHFFFAOYSA-N 275.308 0.549 0 40 CCAB O=C(c1cscn1)N1CC[C@@H](N2CCOC2=O)C1 618255909 AKACAAPFLXXMGJ-MRVPVSSYSA-N 267.310 0.810 0 40 CCAB C#CCNc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 200298993 PVLSYQSZXHZTPB-CYBMUJFWSA-N 297.314 0.493 0 40 CCAB COC(=O)[C@@H]1[C@@H]2C(=O)N(C(C)C)C[C@@]23C=C[C@H]1O3 100390286 JRWQJZGOGNTXGY-COMAGPEQSA-N 251.282 0.350 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccn2)C1 40496283 ASTBMQMSKKOBRU-SNVBAGLBSA-N 283.353 0.692 0 40 CCAB O=C(NCc1cccnc1)c1cnc2n(c1=O)CCS2 211262 GUFGBDDMILVORM-UHFFFAOYSA-N 288.332 0.674 0 40 CCAB Cc1ccccc1CCNC(=O)CN(C)CC(N)=O 51826938 IJQVMIFHBGPNHM-UHFFFAOYSA-N 263.341 0.071 0 40 CCAB O=C(NCc1ccco1)C(=O)NC[C@@H](O)c1ccccc1 3072978 RYHUHZNINKPZFG-CYBMUJFWSA-N 288.303 0.746 0 40 CCAB C[C@@H]1CN(Cc2nc3c(cnn3C)c(=O)[nH]2)C[C@@H](C)O1 54417553 ZLRMEYDXQIFKQN-RKDXNWHRSA-N 277.328 0.266 0 40 CCAB O=C1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)N1 2556656 XCEZCXFVJLMPKG-MNOVXSKESA-N 276.292 0.077 0 40 CCAB CCNC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 54865368 TXRUKJBJNPIBRK-UHFFFAOYSA-N 289.343 0.215 0 40 CCAB CC1(C)O[C@@H]2CO[C@H]3OC(C)(C)O[C@]3(CO)[C@@H]2O1 4783090 HVDRMLNGZJXRDH-KZFFXBSXSA-N 260.286 0.377 0 40 CCAB CN(C)c1ncc(CN(C)[C@@H]2CCS(=O)(=O)C2)cn1 57605168 VPCNQKDBRZCPHG-LLVKDONJSA-N 284.385 0.162 0 40 CCAB C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 1638007 OHGNSVACHBZKSS-KWQFWETISA-N 275.308 0.627 0 40 CCAB endogenous,in-man C[C@H](C(=O)N1CCc2ccccc21)N1CCNC(=O)C1 57358786 GYIFPFBIWYJDQJ-LLVKDONJSA-N 273.336 0.396 0 40 CCAB COc1ccc(NC(=O)C(=O)NCCCO)cc1 2025848 CYUVYWKAJZZHFH-UHFFFAOYSA-N 252.270 0.132 0 40 CCAB Cc1cc(N2CCS(=O)(=O)C(C)(C)C2)n2ncnc2n1 95410732 PGZXIOZBVLXJJP-UHFFFAOYSA-N 295.368 0.446 0 40 CCAB Cc1ccc(C(=O)N2CCN(C(=O)CC(=O)O)CC2)cc1 2456280 FSIUDNHFYUGSFH-UHFFFAOYSA-N 290.319 0.754 0 40 CCAB O=C(O)CCN1CCN(C(=O)c2ccccc2)CC1 2456653 NOBLIIOGLLLQNP-UHFFFAOYSA-N 262.309 0.919 0 40 CCAB CN(CC(=O)N1CCC[C@@H]1c1ccncc1)S(C)(=O)=O 46332524 GOAZPQLHRICJRF-GFCCVEGCSA-N 297.380 0.637 0 40 CCAB C[C@@H](NC[C@@H](O)CO)c1ccc(-n2ccnc2)cc1 3422587 IHVXEPXXCRHSJX-BXUZGUMPSA-N 261.325 0.876 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)N[C@H]1CCCC[C@@H]1C 170387433 NAJDWYFZDSEEPV-AXFHLTTASA-N 256.346 0.568 0 40 CCAB COc1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 6669624 VIVAZFLKTWZSFP-MNOVXSKESA-N 298.389 0.555 0 40 CCAB CCOc1c(CNn2nnnc2N)cccc1OC 4770197 FKTPWWTYKXDULS-UHFFFAOYSA-N 264.289 0.406 0 40 CCAB O=C(Cn1nc2ccccn2c1=O)N1CCCSCC1 71853590 FUJMUEWSJGSKQM-UHFFFAOYSA-N 292.364 0.462 0 40 CCAB Cc1cc(CN2CCN(C[C@@H](C)O)[C@H](C)C2)on1 71864383 OTAGCMFUTLVUOQ-VXGBXAGGSA-N 253.346 0.870 0 40 CCAB Cc1cc(NC(=O)CN2CCC[C@@H]2Cn2cncn2)on1 69484681 NDOAIGSDMGVAFO-LLVKDONJSA-N 290.327 0.678 0 40 CCAB CCc1nc(N2CCOC[C@@H]2C(N)=O)c2ccsc2n1 96502018 HVGHNJWMNWINFG-SECBINFHSA-N 292.364 0.944 0 40 CCAB Cn1c(O)nc2nnc(-c3cccs3)nc2c1=O 18240652 PYMBDGBESBGNPX-UHFFFAOYSA-N 261.266 0.553 0 40 CCAB biogenic Cc1nnc(NC(=O)CCN2C(=O)NC(C)(C)C2=O)s1 9812516 JAYFVIZBRDFRSP-UHFFFAOYSA-N 297.340 0.506 0 40 CCAB CC(C)S(=O)(=O)CC(=O)N1CCC[C@@H](c2ccn[nH]2)C1 72282907 XKUUWVPFULHJEB-LLVKDONJSA-N 299.396 0.939 0 40 CCAB Cc1ccnc2nc(-c3nc(-c4cnccn4)no3)nn12 84250971 IEWIMJLGZKNFLV-UHFFFAOYSA-N 280.251 0.940 0 40 CCAB COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)CN(C)C 97165043 IHCXCJHFBIFEJR-GHMZBOCLSA-N 256.346 0.786 0 40 CCAB NCCNS(=O)(=O)c1cnn(Cc2ccccc2)c1 97229252 FZIOHDMOPFOUHL-UHFFFAOYSA-N 280.353 0.168 0 40 CCAB COc1ccc(NC(=O)CC[C@H]2NC(=O)NC2=O)cn1 97637602 KLKGAYYUSRBFBR-MRVPVSSYSA-N 278.268 0.017 0 40 CCAB CN(C)CCn1nnnc1SCC[C@@H]1CCOC1=O 75108770 XAFXAKLIVQCSLZ-VIFPVBQESA-N 285.373 0.280 0 40 CCAB CNC(=O)C1CCN(C(=O)c2ccc(C)[nH]c2=O)CC1 75118421 MSOKSGSBKHHBBG-UHFFFAOYSA-N 277.324 0.282 0 40 CCAB COC[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2 218137310 HUWOEIJRDUXSEU-AVGNSLFASA-N 299.348 0.270 0 40 CCAB C[C@H]1C(=O)N(C)CCN1C(=O)c1ccccc1-n1ccnn1 188619624 SEDYILAHSSLMON-NSHDSACASA-N 299.334 0.570 0 40 CCAB COC[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2 218137224 HUWOEIJRDUXSEU-RWMBFGLXSA-N 299.348 0.270 0 40 CCAB COC[C@@](C)(O)CNC(=O)/C=C/c1ccc2c(c1)OCO2 70643930 GELIFNBJCQRBFK-DRDHIDPGSA-N 293.319 0.942 0 40 CCAB Cc1nc([C@H]2CN(C)CCO2)cc(N(C)CCO)n1 72386833 QLIAPSMMWLTDJL-GFCCVEGCSA-N 266.345 0.217 0 40 CCAB CCOC(=O)C1(S(=O)(=O)CC)CCOCC1 217925629 INARQWLUWTXGMG-UHFFFAOYSA-N 250.316 0.533 0 40 CCAB O=C(NCC(=O)N1CCc2ccccc21)c1ccc(=O)[nH]c1 44458808 MGIMHDHTYQRRQR-UHFFFAOYSA-N 297.314 0.694 0 40 CCAB CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CC1CC1)CCO2 96229548 HQGPBQIBQFKJNT-OAHLLOKOSA-N 296.367 0.263 0 40 CCAB COC(=O)[C@@H]1C[C@@H]1C(=O)Nc1cnn(CC(F)F)c1 96408608 GEDQLWWWMCGYCJ-JGVFFNPUSA-N 273.239 0.896 0 40 CCAB CCN(CC)C[C@@H]1OC[C@@H](NC2CCCC2)[C@H]1O 514288889 LAPGNLHGNJDNMQ-HZSPNIEDSA-N 256.390 0.989 0 40 CCAB biogenic,in-vitro Cc1ccn(C)c(=O)c1NS(=O)(=O)N1CC[C@H](C)C1 95993803 BGUXPCBAFTVXPL-VIFPVBQESA-N 285.369 0.692 0 40 CCAB CC(C)c1nc(NC(=O)c2ccn3nnnc3c2)n[nH]1 95476516 GJFBKYDUSGBLML-UHFFFAOYSA-N 272.272 0.618 0 40 CCAB CNC(=O)c1nc2c(s1)CCN(c1ncccn1)CC2 96146969 MSBVPBBNRSCHRQ-UHFFFAOYSA-N 289.364 0.898 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(Cc2ncc[nH]2)C1 257311025 UHPYWXUWAJFUNW-SECBINFHSA-N 295.368 0.526 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 575403092 CRPGIWHZKIVWDK-DHGKCCLASA-N 292.379 0.738 0 40 CCAB CN(C(=O)Cc1cccnc1)C1CN(c2cnccn2)C1 1776001762 KGMHKMMIXFVEIN-UHFFFAOYSA-N 283.335 0.761 0 40 CCAB CSCc1nnnn1-c1ccc(S(C)(=O)=O)cc1 48835048 KBGHHJXRPGWOHQ-UHFFFAOYSA-N 284.366 0.929 0 40 CCAB CCCC(=O)NCC(=O)NC1(C(=O)OC)CCCC1 49142327 GMUWCIKCBSIITH-UHFFFAOYSA-N 270.329 0.505 0 40 CCAB CC(C)CC[C@]1(C)NC(=O)N(CCS(C)(=O)=O)C1=O 53138666 UIRLQKRHJGOPBI-LBPRGKRZSA-N 290.385 0.778 0 40 CCAB CC[C@@H](NC(=O)N1CCO[C@@H](C(N)=O)C1)c1ccncc1 74439701 OQSYLVXAKPRTSF-VXGBXAGGSA-N 292.339 0.428 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)n2ccnc2)C[C@@H]1N1CCOCC1 76052934 UDJKTZWZCAKUHU-MCIONIFRSA-N 292.383 0.623 0 40 CCAB CC(C)N1C[C@H](C)[C@@H](NS(=O)(=O)Cc2ccon2)C1 76058653 DYXTVJKUROANRI-JQWIXIFHSA-N 287.385 0.823 0 40 CCAB CCS(=O)(=O)NCC1CCN(c2ncccn2)CC1 12115075 KZRMWBIQAHPKBS-UHFFFAOYSA-N 284.385 0.632 0 40 CCAB O=C(N[C@@H]1C=CS(=O)(=O)C1)c1cccc(F)c1 12421684 QTRQBHYIHBFNNK-SNVBAGLBSA-N 255.270 0.866 0 40 CCAB C[C@@H](c1nnnn1C(C)(C)C)N1CCN(C)CC1 19459916 AYJJOHJZCGMLAZ-JTQLQIEISA-N 252.366 0.737 0 40 CCAB CNC(=O)[C@H]1CNC[C@@H]1c1ccnc(N2CCCC2)n1 19591952 SRHWOUWTEATKSU-QWRGUYRKSA-N 275.356 0.126 0 40 CCAB C1C[C@@H](c2nnc3n2CCNCC3)N(CC2CC2)C1 19710720 VPBCSAKMNLLYNG-LBPRGKRZSA-N 261.373 0.971 0 40 CCAB O=C(N[C@@H]1C[C@H](O)[C@H](CO)C1)c1ccc2c(c1)OCO2 107286519 UHZPLLVMYAHOSL-DCAQKATOSA-N 279.292 0.277 0 40 CCAB Cn1nc2c(cc1=O)C[C@H](C(=O)NC[C@H]1CCCO1)CC2 238970460 ZIZGWPKOPFVIOH-ZYHUDNBSSA-N 291.351 0.180 0 40 CCAB CCOc1ccccc1C(=O)N[C@@H]1C[C@H](O)[C@H](CO)C1 248375825 BPLBDNPYPXFBPZ-GVXVVHGQSA-N 279.336 0.947 0 40 CCAB Cc1ccc(OCC(=O)NCC(=O)N(C)C)cc1C 8358947 GXFVLNMUPOBNFG-UHFFFAOYSA-N 264.325 0.887 0 40 CCAB COCCn1cc2c(n1)[C@@H](CNC(=O)C1(F)CC1)OCC2 1614930149 SZLJUEMBUIGHSC-LLVKDONJSA-N 297.330 0.762 0 40 CCAB CC1(C)C[C@]2(C)OC(=O)[C@@H](Cc3c[nH]cn3)N2C(=S)N1 4594417 YJUPZZNUIFNOHY-RNCFNFMXSA-N 294.380 0.953 0 40 CCAB CCCS(=O)(=O)NCc1nnnn1-c1ccc(F)cc1 9571249 ZRTBMQAKTLJQSH-UHFFFAOYSA-N 299.331 0.631 0 40 CCAB CCOCC(=O)NCc1nnnn1-c1ccccc1 10592882 HHMCGHPDJRIOCO-UHFFFAOYSA-N 261.285 0.315 0 40 CCAB COCCNC(=O)[C@@]1(Nc2ccccc2)CCCNC1 2055754637 LLDODUBQJBXFHY-OAHLLOKOSA-N 277.368 0.983 0 40 CCAB Cn1cc(CN2Cc3ccccc3C[C@@H]2C(N)=O)cn1 95453925 TVYPTCZZXCTZQY-CQSZACIVSA-N 270.336 0.832 0 40 CCAB CCOC(=O)CNC=C(C(=O)OCC)C(=O)OCC 100053517 NPJZMYSOSBWWMZ-UHFFFAOYSA-N 273.285 0.149 0 40 CCAB C[C@@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCCCO2 30623631 KCQATHQMOBHACQ-MRVPVSSYSA-N 279.296 0.843 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCC(C(N)=O)CC2)C1 20940549 LABRENKXNOXAQI-RYUDHWBXSA-N 281.400 0.688 0 40 CCAB COc1cccc(CCNC(=O)[C@H]2CCS(=O)(=O)C2)c1 40541043 VRYIZOPXZJJGSM-LBPRGKRZSA-N 297.376 0.789 0 40 CCAB NC(=O)CCN1C(=O)C[C@@H](Cc2ccc(F)cc2)C1=O 101189645 QGZZVUHUOWJRHK-SNVBAGLBSA-N 278.283 0.619 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](CC(=O)O)NC2=O 309657 BHIAXWTUWCGJBW-SNVBAGLBSA-N 298.320 0.196 0 40 CCAB CS(=O)(=O)CC[C@H](N)c1nc(-c2ccccn2)no1 21519054 JXYMAKLKAHTOSW-QMMMGPOBSA-N 282.325 0.566 0 40 CCAB Cc1nnc(NC(=O)/C=C2\SC(=O)NC2=O)s1 12492146 NVZBTRJWLMNLIM-RQOWECAXSA-N 270.295 0.652 0 40 CCAB COc1ncccc1NC(=O)c1nccnc1C(=O)O 61721823 NGQJYXNOHXTXCU-UHFFFAOYSA-N 274.236 0.831 0 40 CCAB CC[C@@H](C)NC(=O)NC(=O)CSc1nc(N)cc(N)n1 3425609 YKRZFLFQXYWQSJ-ZCFIWIBFSA-N 298.372 0.357 0 40 CCAB O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCOCC1 3601805 DBZMAKNIJBUOLD-LBPRGKRZSA-N 274.320 0.898 0 40 CCAB O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccncc1 3900204 ZJIJZZVOWVCKJT-USZNOCQGSA-N 283.287 0.534 0 40 CCAB CN1CCN(C(C)(C)CNC(=O)Nc2nncs2)CC1 43129883 SZSQAGIVLABUFT-UHFFFAOYSA-N 298.416 0.686 0 40 CCAB C[C@H](C(=O)N1CCCC1)N1CCO[C@@H](CN(C)C)C1 106869411 HBWYVOVNJREMHS-OLZOCXBDSA-N 269.389 0.260 0 40 CCAB CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 101158303 NPNBRDAWKZSZPO-CQKCGHAMSA-N 287.312 0.129 0 40 CCAB biogenic O=C(Cn1c(-c2ncccn2)noc1=O)N1CCCCC1 58292665 UYFAGWDZGSTUJD-UHFFFAOYSA-N 289.295 0.306 0 40 CCAB C[C@H](C(=O)Nc1ncccn1)N1CCC(O)CC1 58378054 AUQFUCTXMAINLU-SECBINFHSA-N 250.302 0.260 0 40 CCAB CCOCC(=O)NC[C@H](C(C)C)N1CCOCC1 58690853 JNUGBVIJGPFESO-GFCCVEGCSA-N 258.362 0.496 0 40 CCAB O=C(N[C@@H]1CN[C@@H]2CCCO[C@@H]21)c1cscn1 107204496 UKAJPDSQISZSFN-MRTMQBJTSA-N 253.327 0.392 0 40 CCAB O=S1(=O)CC[C@@H](NC(=S)NCCc2ccccc2)C1 54297237 WCGFYXBFOPEDLC-GFCCVEGCSA-N 298.433 0.880 0 40 CCAB Cc1cccc(NS(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 3893914 GVTNYRMCLIPHQB-NSHDSACASA-N 289.378 0.924 0 40 CCAB CCOC(=O)/C=C1/NC(=O)[C@@H](CC(=O)OC)S1 13566872 OUZCWGDGLNYKPN-XOQWBGJWSA-N 259.283 0.186 0 40 CCAB COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccccc3)C(=O)[C@@H]12 4104474 XBVDZRIBCOMIJA-OTYXRUKQSA-N 287.275 0.067 0 40 CCAB COc1ccc(-c2nnc(S)n(N)c2=O)cc1OC 13730365 JUPHUURPQYPMSM-UHFFFAOYSA-N 280.309 0.325 0 40 CCAB CNC(=O)C1CCN(CC(=O)Nc2nc(C)cs2)CC1 65437081 WWCVMXNCFNALRL-UHFFFAOYSA-N 296.396 0.848 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)Nc1ccccc1C(N)=O 6373268 ORBNYHBJGBBLFE-UHFFFAOYSA-N 294.336 0.628 0 40 CCAB CCN1CCOC[C@H]1C(=O)OCC(=O)OC(C)(C)C 95454594 JHEZCTFUPCXNFE-JTQLQIEISA-N 273.329 0.592 0 40 CCAB O=C1CCCN1CCN[C@@H]1CCCN(c2cccnn2)C1 71859703 RKCKXRDFCJHYCD-CYBMUJFWSA-N 289.383 0.657 0 40 CCAB COCCc1noc(CN2CC(n3cccn3)C2)n1 69531945 OHHMZECFSBWPKC-UHFFFAOYSA-N 263.301 0.512 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2ccnc(N3CCCC3)c2)N1 69626517 HBDWZIRCVIDVJK-LBPRGKRZSA-N 288.351 0.577 0 40 CCAB CCOCCN1CCN(CC(=O)N2CCC2)C[C@H]1CC 69817555 JNHZIXXHJMKTKZ-CQSZACIVSA-N 283.416 0.651 0 40 CCAB CNC(=O)C(=O)NCC(=O)Nc1ccc(OC)c(Cl)c1 9835369 JTKZOOKCEBNOCE-UHFFFAOYSA-N 299.714 0.149 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CCOc1ccc(F)cc1 88374815 PPXKOFVVZHDFGM-GFCCVEGCSA-N 297.282 0.907 0 40 CCAB CN1CCN(C)[C@@H](c2nnc3ccc(C(=O)O)cn23)C1 306128066 GPFLWCSBOMWMNR-SNVBAGLBSA-N 275.312 0.346 0 40 CCAB C[C@]1(C(=O)N2CCOCC2)CCCN(c2ncccn2)C1 72356784 YUDQPXPUMXIJAC-HNNXBMFYSA-N 290.367 0.942 0 40 CCAB COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218071314 YMHJIJLGGOWUDY-AVGNSLFASA-N 285.365 0.143 0 40 CCAB CCN1CCN(C(=O)c2cc(C)nc(OC)n2)CC1 72240436 XDYYKUDMSSVGIX-UHFFFAOYSA-N 264.329 0.571 0 40 CCAB CS(=O)(=O)N1CCn2cc(CN3CCCCC3)nc2C1 96059414 CUECNIUNLGNSOH-UHFFFAOYSA-N 298.412 0.644 0 40 CCAB Cc1nsc(C(=O)N2[C@H]3CC[C@@H]2CC(O)C3)n1 96098502 UMBRENSGSSXEHG-JVHMLUBASA-N 253.327 0.974 0 40 CCAB COC(=O)c1nnn2cc(-c3ccccc3)[nH]c(=O)c12 96033003 HIIOVJJOVJYOFN-UHFFFAOYSA-N 270.248 0.871 0 40 CCAB CN(C)C(=O)N1CCc2c(nnn2C)[C@@H]1COCC1CC1 96045300 UHYWMTNRXNCSFA-LBPRGKRZSA-N 293.371 0.823 0 40 CCAB CN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccnnc1 96064663 DAHALCJHKOPGIJ-GHMZBOCLSA-N 260.297 0.312 0 40 CCAB CC(C)n1nccc1CNCCN1CCOCC1 256053212 QNINUKKTNZVNBO-UHFFFAOYSA-N 252.362 0.886 0 40 CCAB CO[C@H]1CN(C(=O)Cn2ccnc2C)C[C@@]12CCCO2 257226190 FJNLGEBOHCXZQZ-JSGCOSHPSA-N 279.340 0.598 0 40 CCAB CN[C@H]1CCCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O 257290188 QBXVPLNBABAQQW-IQJOONFLSA-N 276.344 0.473 0 40 CCAB C[C@@H](c1ccccn1)N1CCO[C@@H](CN(C)CC(N)=O)C1 282104034 PKHXXSVEZWCKGJ-STQMWFEESA-N 292.383 0.261 0 40 CCAB O=S(=O)(NCCn1ccnc1-c1cnccn1)C1CC1 575605186 NXXWLSHWVGKPNG-UHFFFAOYSA-N 293.352 0.422 0 40 CCAB CN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)c1cncs1 899843959 CMJRYZLRWCBHOC-BDAKNGLRSA-N 265.338 0.978 0 40 CCAB O=C1NC(=O)[C@H](CCC(=O)N(Cc2ccco2)C2CC2)N1 44710495 ACLXQDKQOXGIAY-NSHDSACASA-N 291.307 0.759 0 40 CCAB O=C(N1CCOCC1)N1CC(COc2cccnc2)C1 1776001737 IWMFUEZNWNJYOO-UHFFFAOYSA-N 277.324 0.844 0 40 CCAB CCc1ccc(O)c(C(=O)NCCNS(C)(=O)=O)c1 58378467 HFUBOWVDFRABLH-UHFFFAOYSA-N 286.353 0.234 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)N1CCC=C(F)C1 95996660 UGVOTCZMZGJSHH-VIFPVBQESA-N 262.306 0.442 0 40 CCAB COC(=O)CCCS(=O)(=O)NCc1ccco1 42535316 RCKNAEFIJRJBPG-UHFFFAOYSA-N 261.299 0.652 0 40 CCAB Cn1c(CNC(=O)c2c[nH]nn2)nc2ccccc21 193463269 ULMJJKDGPBDBJQ-UHFFFAOYSA-N 256.269 0.621 0 40 CCAB COC(=O)CC1=C(C(=O)OC)/C(=C\Cl)NC1=O 15022362 GEJYAMIEIPBURJ-GQCTYLIASA-N 259.645 0.229 0 40 CCAB O=C(/C=C/c1ccco1)N1CC[C@H](N2C(=O)COC2=O)C1 225698827 IJYKHRLMAFZAIV-FSIBCCDJSA-N 290.275 0.873 0 40 CCAB Cn1cc(S(=O)(=O)NC[C@H](N)c2ccccc2)cn1 36297636 CGDLFMANIUUMNX-LBPRGKRZSA-N 280.353 0.398 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2cc(=O)n3ccccc3n2)C1 1888843326 KOPCRSXFPYKWFU-CYBMUJFWSA-N 276.271 0.098 0 40 CCAB Cc1nccc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889065395 NERHQBMKUPOBGZ-LLVKDONJSA-N 262.313 0.269 0 40 CCAB Cc1nsc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1889096266 QJNTVJXLSGSODU-SNVBAGLBSA-N 282.369 0.674 0 40 CCAB NS(=O)(=O)c1c(Br)cccc1C(=O)O 584597633 LENTZYUHQDIVOY-UHFFFAOYSA-N 280.099 0.795 0 40 CCAB O=C(NCc1cscn1)C1=NO[C@]2(CCCNC2)C1 1548551058 LTFOTCGYSJVGEV-GFCCVEGCSA-N 280.353 0.658 0 40 CCAB CN(C)Cc1noc2c1C[C@H](NS(=O)(=O)C1CC1)CC2 2055730143 DFZCYGDRRULMEF-SECBINFHSA-N 299.396 0.675 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCCC1=CCCCC1 38717814 ATPZVCGKSUOXAB-LBPRGKRZSA-N 268.357 0.880 0 40 CCAB O=C(O)CCC(=O)Nc1ccc2c(c1)NC(=O)CO2 31972425 CFVMJPAAUSODFY-UHFFFAOYSA-N 264.237 0.821 0 40 CCAB C[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)N1CCOCC1 41248211 VDMUENYNCDPULX-VIFPVBQESA-N 298.289 0.942 0 40 CCAB O=C(CCN1CCSC1=O)NC[C@H]1CCOC1 41371920 SEGIACVMVKLZAK-SECBINFHSA-N 258.343 0.698 0 40 CCAB COc1cccc(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)c1 22549187 FYDAYBHIIUKQIG-CQSZACIVSA-N 297.376 0.931 0 40 CCAB CC(C)(C)C(=O)OCn1cnc2c(N)[n+]([O-])cnc21 1635748 JOENZTDOQNZWMR-UHFFFAOYSA-N 265.273 0.194 0 40 CCAB CN(C(=O)CSc1nnc(=O)[nH]c1O)c1ccccc1 1282382 PUJFTTFAOVVBLQ-UHFFFAOYSA-N 292.320 0.626 0 40 CCAB COC(=O)C[C@@H]1[C@@H]2C=CN(C(=O)OC)N(C(=O)OC)[C@@H]21 4972226 QOVODOHXPSUCCU-XKSSXDPKSA-N 284.268 0.743 0 40 CCAB Cc1nc2ccccc2nc1SC(C(N)=O)C(N)=O 6280114 VGKUNQMWTZCOQJ-UHFFFAOYSA-N 276.321 0.370 0 40 CCAB CN(C)[C@H](CNC(=O)CN1CCCCCC1=O)C1CC1 55719505 WWGDMFXGXGABKA-CYBMUJFWSA-N 281.400 0.845 0 40 CCAB COc1cc(C=O)ccc1OC(=O)C[C@@H]1NC(=O)NC1=O 8470926 SDTHSEGLDNDNGY-QMMMGPOBSA-N 292.247 0.011 0 40 CCAB CCNC(=O)CNC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 44895898 QGHRUOXQDHXMPQ-ZACCUICWSA-N 266.341 0.634 0 40 CCAB CN(C)C(=O)Cc1csc(N2CCCC2=O)n1 44870541 YYPXZYKYTLGSPV-UHFFFAOYSA-N 253.327 0.901 0 40 CCAB CC(C)(C)OC(=O)NCCN1C[C@@H](C(=O)O)CC1=O 22014089 RQIMNWCKEGTHJK-QMMMGPOBSA-N 272.301 0.444 0 40 CCAB CC(C)N1C[C@@H](C(=O)N(C)CC(=O)NC(C)(C)C)CC1=O 46167117 BWAAGXBEQWRFKW-NSHDSACASA-N 297.399 0.616 0 40 CCAB Cc1cccc(OC[C@@H](O)CN2CCN(C)CC2)c1 22030821 GVOMHSSSQVZTOK-AWEZNQCLSA-N 264.369 0.982 0 40 CCAB Cn1nnnc1-c1cccc(NC(=O)c2nccnc2N)c1 12972915 OOLQZWHSWDCLMB-UHFFFAOYSA-N 296.294 0.502 0 40 CCAB CCCNC(=O)CCNC(=O)[C@H](C)Sc1ncccn1 48816170 XZWVZWKVOPKQKH-JTQLQIEISA-N 296.396 0.990 0 40 CCAB CCOC(=O)c1c(N)sc2c1CCS(=O)(=O)C2 4166528 QXEOGEHYHZTZCA-UHFFFAOYSA-N 275.351 0.978 0 40 CCAB CC(=O)Nc1nonc1-n1nnc(C(C)=O)c1C 19737359 KOPVPXCWCPNOAR-UHFFFAOYSA-N 250.218 0.120 0 40 CCAB O=C(CNC(=O)c1cccs1)NC[C@H]1CCCO1 6603018 FKKXDIGCMVMOKA-SECBINFHSA-N 268.338 0.773 0 40 CCAB COc1ccc(CN[C@@H]2CCS(=O)(=O)C2)c(OC)c1 19899699 HOFGZOPIJWCTCQ-LLVKDONJSA-N 285.365 0.981 0 40 CCAB O=C(Nc1cnc2n1CCCC2)[C@H]1COCCN1 67641936 RBEBFSJEPAKJDB-SECBINFHSA-N 250.302 0.146 0 40 CCAB Cc1cccc2c(=O)n(CC(=O)N3CCC3)cnc12 16236964 XSQNPHLFJMNPMS-UHFFFAOYSA-N 257.293 0.937 0 40 CCAB NC[C@@H]1CN(C(=O)CC[C@H]2CCCCO2)CCO1 69383583 JCLRKXCBYMZIHL-VXGBXAGGSA-N 256.346 0.522 0 40 CCAB Nc1nc(Cl)ccc1C(=O)OCC(=O)N1CCOCC1 69508861 HFLVUQKDXWLRIO-UHFFFAOYSA-N 299.714 0.333 0 40 CCAB COC(=O)c1cccc(C(=O)N[C@H]2CC(=O)N(C)C2)c1 72063027 MKMSWUQKXIZCCC-NSHDSACASA-N 276.292 0.434 0 40 CCAB c1ncn(C[C@H]2CCCN2Cc2nnnn2C2CC2)n1 69600914 ZGOWZEHDVSXJGW-LLVKDONJSA-N 274.332 0.264 0 40 CCAB COc1ccc(C)cc1[C@@H](C)NC(=O)[C@H]1CNC(=O)N1 89612004 FHVBKRYHYSEACZ-MWLCHTKSSA-N 277.324 0.862 0 40 CCAB CC(=O)N1CCC(C(=O)N[C@@H]2CCc3nccn3C2)CC1 75572951 IKPIRYZZCKAYFT-CYBMUJFWSA-N 290.367 0.573 0 40 CCAB CNC(=O)NC(C)(C)C(=O)N1CCC[C@@H](n2cncn2)C1 75602587 PWTSOMGXKULZGK-SNVBAGLBSA-N 294.359 0.149 0 40 CCAB O=C(CO[C@H]1CN[C@@H]2CCCO[C@H]12)N1CCCC1 306145098 ZYAJRHPVZCVWNE-MDZLAQPJSA-N 254.330 0.145 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)Cc2cccs2)CCO1 72379528 CNMWAYFPXTVADA-CYBMUJFWSA-N 282.365 0.654 0 40 CCAB CCNS(=O)(=O)NCCNC1CCCCCC1 123943982 QRINIFDWYLRWGQ-UHFFFAOYSA-N 263.407 0.743 0 40 CCAB COC[C@@]1(CN)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218013116 DWMANUWJDSFGGD-AGIUHOORSA-N 269.366 0.789 0 40 CCAB O=Cc1ccc(S(=O)(=O)NCCCC(=O)O)cc1 72206384 ILONNCWGXULXPX-UHFFFAOYSA-N 271.294 0.642 0 40 CCAB Cc1ccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)c(C)c1 78401800 FEMNDUREQDSIFO-UHFFFAOYSA-N 260.249 0.841 0 40 CCAB C[C@H](NC(=O)NCCc1cnn(C)c1)[C@H]1CCCO1 46971932 PNAPQTTZZRIFJM-CMPLNLGQSA-N 266.345 0.829 0 40 CCAB O=C(c1ccccn1)N1CCN(c2cccnc2)C(=O)C1 618256122 DGPSTNYTGLWONX-UHFFFAOYSA-N 282.303 0.966 0 40 CCAB Nc1n[nH]c2ncc(I)nc12 145182111 XXMSBZGWGCYUDN-UHFFFAOYSA-N 261.026 0.540 0 40 CCAB COC(=O)[C@H]1C(=O)[C@H]2C=C[C@H]1N2C(=O)OC(C)(C)C 196533039 AETVVUBMYLICPO-IWSPIJDZSA-N 267.281 0.902 0 40 CCAB O=C([C@@H]1COC[C@H]2CN(CC3CC3)C[C@@H]12)N1CCCO1 96038656 OAZPUWNTLSHJLH-MGPQQGTHSA-N 280.368 0.755 0 40 CCAB Cc1cc(C)cc(CCNC(=O)CN(C)S(C)(=O)=O)c1 96419123 NUIMMMRZLHFRFH-UHFFFAOYSA-N 298.408 0.854 0 40 CCAB CCS(=O)(=O)C[C@H]1C[C@]1(CN)NC(=O)OC(C)(C)C 96525674 VXCOOIWPMPDCMD-BXKDBHETSA-N 292.401 0.663 0 40 CCAB CCOCC(=O)N1Cc2cnn(C)c2[C@H](COC)C1 96198227 DUNQUEQGDYQVSI-NSHDSACASA-N 267.329 0.529 0 40 CCAB COCCN1CCC[C@@H](NC(=O)c2ccn(C)c(=O)c2)C1 398982812 BZAYTLKWRZNUEH-CYBMUJFWSA-N 293.367 0.226 0 40 CCAB CC(C)(C)NC(=O)N1CCN(C[C@@H](O)C2CC2)CC1 85466765 TVSIAAKCXQZFCK-GFCCVEGCSA-N 269.389 0.883 0 40 CCAB O=C(Cn1ncc2cccn2c1=O)NCc1cccs1 12156247 NJAHQDKZSBSJHX-UHFFFAOYSA-N 288.332 0.874 0 40 CCAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)O)C1=O 12504934 BYNVPEAJZWNGHA-GFCCVEGCSA-N 266.228 0.677 0 40 CCAB CC(C)CCNC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 14831050 GWGUPRHKKJJNRE-XCCSTKFXSA-N 290.363 0.956 0 40 CCAB CN(C)CCN[C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O 19582953 ZIWPGYIMJTUBIP-HZPDHXFCSA-N 295.402 0.912 0 40 CCAB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCOCC1 6176008 DQFBBZVCLRQAAY-LLVKDONJSA-N 298.364 0.212 0 40 CCAB C[C@H]1CN(CCn2nc3ccccn3c2=O)C[C@H](C)O1 32777965 MIZSNFZUYBRNCE-RYUDHWBXSA-N 276.340 0.605 0 40 CCAB COCC(=O)N1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1 959786787 NYBBIVDONYELER-TXEJJXNPSA-N 294.376 0.925 0 40 CCAB CC(=O)N1CCc2c(sc(N)c2C(=O)NC(N)=O)C1 100490332 WNILWKZVVIEJMC-UHFFFAOYSA-N 282.325 0.043 0 40 CCAB CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1=O 20867793 YSXHNNJMSSPRLZ-GFCCVEGCSA-N 276.292 0.127 0 40 CCAB CC(C)CCNC(=O)CN1CCN(C(=O)C2CC2)CC1 40465868 FKGLBBDFKKRNDI-UHFFFAOYSA-N 281.400 0.703 0 40 CCAB COc1cccc(NC(=O)[C@H]2CC(=O)n3ncnc3N2)c1 538609 FCMYNYRAMZQJQF-SNVBAGLBSA-N 287.279 0.750 0 40 CCAB CCN(CC)[C@H](C)CNC(=O)[C@@H](C)n1cncn1 41925444 UQVZIJOWEHURPU-GHMZBOCLSA-N 253.350 0.686 0 40 CCAB CC1CCN(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 787188 VZRHVKVZLPIBBS-LLVKDONJSA-N 283.372 0.410 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(N)=O)c1C 4549768 UDBACQSIMNTNBI-QMMMGPOBSA-N 282.296 0.839 0 40 CCAB CN(C)C(=O)NC1CC2(CCN(S(C)(=O)=O)C2)C1 108530989 JOTOEUKFIXSQGV-UHFFFAOYSA-N 275.374 0.072 0 40 CCAB Cc1cc(C)n(CCCNC(=O)CNC(=O)[C@@H]2C[C@@H]2C)n1 58066355 DNBKQBIBHFDVJT-GXFFZTMASA-N 292.383 0.778 0 40 CCAB CCCNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 2093598 NGNOUNREWXUULT-UHFFFAOYSA-N 288.344 0.972 0 40 CCAB CC(C)[C@H](C)NC(=O)CS(=O)(=O)c1nccn1C 47943628 MKIIWFMLBLFUBK-VIFPVBQESA-N 273.358 0.355 0 40 CCAB CCOC(=O)N1CCN(C(=O)[C@@H](NC(C)=O)C(C)C)CC1 28197347 BSQABCJMGMFPIG-LBPRGKRZSA-N 299.371 0.448 0 40 CCAB Cc1n[nH]cc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 101589791 VFEPIDIOIQLIGC-QEYWKRMJSA-N 265.269 0.535 0 40 CCAB CS(=O)(=O)CC[C@H](N)c1nc(-c2ccco2)no1 54444919 FLBJCWHRQGAGLW-ZETCQYMHSA-N 271.298 0.764 0 40 CCAB O=C(O)C1=CC(c2cccs2)=NS(=O)(=O)N1 12396015 ORLQLICVNTXPAS-UHFFFAOYSA-N 258.280 0.354 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@@H](N)Cc2ccccc2)C1 37815238 PCCWEWWHAPEJFF-CABCVRRESA-N 289.379 0.684 0 40 CCAB COc1ccc(N2C(=O)C(=O)[C@H](C(C)=O)C2=O)cc1 104212190 TXKHMWPPZXSXPS-JTQLQIEISA-N 261.233 0.343 0 40 CCAB Cc1noc(C)c1CNC[C@@H]1CCS(=O)(=O)C1 37982688 BFFJDCDMKQCOMQ-JTQLQIEISA-N 258.343 0.816 0 40 CCAB CCCn1c(C)cc(C(=O)CNC(=O)C(=O)NC)c1C 12937118 NSTIIWJXQXMTPB-UHFFFAOYSA-N 279.340 0.560 0 40 CCAB O=C(CN1CCN(CCO)CC1)NCc1ccccc1F 48694383 OYCVYLFZLRMVSL-UHFFFAOYSA-N 295.358 0.052 0 40 CCAB Nc1cc(=O)[nH]c(SCC(=O)NC2CCCC2)n1 5042992 ZMCMYJWHMOVUBX-UHFFFAOYSA-N 268.342 0.503 0 40 CCAB COc1cccc(N2CCN(S(C)(=O)=O)CC2)c1 13947423 OXABRFQHHIOICP-UHFFFAOYSA-N 270.354 0.777 0 40 CCAB CN(CCCNC(=O)[C@H]1CCC(=O)N1)c1ccccc1 65610875 HLAIVMQWFZAKEB-CYBMUJFWSA-N 275.352 0.908 0 40 CCAB CN(C)CCNCc1ccc2c(c1)n(C)c(=O)n2C 19735715 JLJDFEMVLSVJAX-UHFFFAOYSA-N 262.357 0.528 0 40 CCAB in-vitro COC(=O)/C=C(\CS(=O)(=O)c1ccccc1)C(=O)OC 4649428 SQBOUTLGRDKZNT-CSKARUKUSA-N 298.316 0.733 0 40 CCAB O=C(O)C[S@](=O)CC(=O)Nc1ccc(C(=O)O)cc1 5673025 PRPVKQCQEVJLAF-IBGZPJMESA-N 285.277 0.157 0 40 CCAB O=C1CN(CC(=O)Nc2cccc(Cl)c2)CCN1 7844449 FGFIEMWSQXPEFJ-UHFFFAOYSA-N 267.716 0.710 0 40 CCAB COCCN(CCOC)c1ncnc2[nH]cnc12 16758160 CDSMYRXUQBZGQG-UHFFFAOYSA-N 251.290 0.452 0 40 CCAB CC(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 17008818 WNVPGYBWSQUBQH-UHFFFAOYSA-N 282.365 0.971 0 40 CCAB CCN1C(=O)N(CC)[C@H]2[C@@H]1N(C(C)=O)C(=O)N2C(C)=O 18107376 HPGVPEBGABNICS-AOOOYVTPSA-N 282.300 0.247 0 40 CCAB CC1(C)Cc2nc(N)c(C(=O)NCCO)cc2CO1 19119241 XSWBFMBBLADHMS-UHFFFAOYSA-N 265.313 0.237 0 40 CCAB Cn1ncnc1SCC(=O)NCc1ccco1 97113937 ALWGVGGATXIKER-UHFFFAOYSA-N 252.299 0.817 0 40 CCAB CN1C[C@H](N[C@@H]2CCN(CC(F)(F)F)C2)CCC1=O 89374911 ORARMQQAROKXDE-NXEZZACHSA-N 279.306 0.833 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCOc2ccccc21 75092741 VGKUTPNGKMVPOR-VIFPVBQESA-N 274.280 0.281 0 40 CCAB Cc1ccc(C(=O)NC[C@@H]2CCCCO2)c(=O)[nH]1 75123785 LEFNSNKQPMSENK-JTQLQIEISA-N 250.298 0.982 0 40 CCAB CC(C)[C@@H](CNC(=O)NCc1cc[nH]n1)N1CCOCC1 89791360 BURFYBVOTPWFGC-CYBMUJFWSA-N 295.387 0.566 0 40 CCAB CC(C)C[C@H]1CCCCN1C(=O)c1[nH]c(=O)[nH]c(=O)c1N 89821109 JVHAMKAOAUEMSD-SECBINFHSA-N 294.355 0.686 0 40 CCAB CC1=C[C@@]23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C 31162485 FWDDYLWFBHUEKH-UJJBCWTCSA-N 294.303 0.106 0 40 CCAB biogenic,in-vitro CCOc1cc(N)ccc1C(=O)NC[C@@H]1CNCCO1 34125390 FKGJGKAWROUGCH-NSHDSACASA-N 279.340 0.386 0 40 CCAB in-vitro CS(=O)(=O)N1CCCC[C@H]1c1ccnc(N)n1 72381667 VLSCWOVUYOKNJG-VIFPVBQESA-N 256.331 0.545 0 40 CCAB NC(=O)CN1CCN(c2ncnc3ccsc23)CC1 49320744 GFOYEKASKNSFAD-UHFFFAOYSA-N 277.353 0.299 0 40 CCAB CC[C@@H](C)OC(=S)N[C@H]1CCS(=O)(=O)C1 40166692 GWCNNTWOFQVTGP-SFYZADRCSA-N 251.373 0.863 0 40 CCAB CC[C@H](Oc1ccccc1)C(=O)N1CCNC(=O)C1 23418437 AHWAJSHJTZWXGD-LBPRGKRZSA-N 262.309 0.802 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1 96161646 CTNGMLNCMFQESP-TXEJJXNPSA-N 281.381 0.405 0 40 CCAB Cn1ccc(C(=O)N2CC[C@]3(CCN3c3ncccn3)C2)n1 96228700 ZVPOMBHKFQDLGT-HNNXBMFYSA-N 298.350 0.705 0 40 CCAB CN(C)C(=O)N[C@H]1CN(C2CCOCC2)[C@@H]2CCCO[C@H]12 96186850 VIPKYRTVXWYYIV-BFHYXJOUSA-N 297.399 0.668 0 40 CCAB CCOC(=O)N1CCc2nnc(N3CCNCC3)cc2C1 96516128 WVUZJPYIYKUYDV-UHFFFAOYSA-N 291.355 0.401 0 40 CCAB CNS(=O)(=O)C[C@@H]1CCCN1C(=O)CC(C)(C)OC 330939922 CDGQGWPENJZFET-JTQLQIEISA-N 292.401 0.342 0 40 CCAB CCc1nnc(C)cc1C(=O)Nc1ccn(CC(=O)O)n1 663144892 LUVGJSOYGKADOU-UHFFFAOYSA-N 289.295 0.881 0 40 CCAB CCn1cc2c(n1)[C@H](COC)CN(C(=O)C1CC(O)C1)C2 585110988 OVENGBVAQLZWLT-YDGIUTOCSA-N 293.367 0.746 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)Cc1cc(C)on1 585291179 MTYMDIVLHFPWPB-UPJWGTAASA-N 270.329 0.844 0 40 CCAB CN(C)c1nccc(C2CCN(C(=O)CO)CC2)n1 72381064 KUMAQMJYGQGSMQ-UHFFFAOYSA-N 264.329 0.241 0 40 CCAB CN1CCN(C2CCN(C[C@H](O)C(F)(F)F)CC2)C1=O 1776001313 LDGCOYHMFNMSHG-JTQLQIEISA-N 295.305 0.741 0 40 CCAB Cc1cc(C(=O)NCC2(O)CCSCC2)on1 75120766 VWCCXQZWSMBRKG-UHFFFAOYSA-N 256.327 0.971 0 40 CCAB CC[C@H]1CN([C@H](C)C(=O)Nc2ncccn2)CCO1 106584539 WKWYYJFJVCYBGD-MNOVXSKESA-N 264.329 0.914 0 40 CCAB CN(C)C1CCN(S(=O)(=O)c2nccn2C)CC1 669739132 JQYAPBBOOFESRY-UHFFFAOYSA-N 272.374 0.135 0 40 CCAB COc1ccc(CN(C)C(=O)[C@H]2COCCN2)cc1F 88370065 QZQLUXPQBXPBCZ-GFCCVEGCSA-N 282.315 0.781 0 40 CCAB COCCNC(=O)c1cn(C2CCCC2)nc1N 1548919186 JHMDTFGSZGJPBP-UHFFFAOYSA-N 252.318 0.957 0 40 CCAB O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1c(F)cccc1Cl 1615132835 SLIRBGVGJGXZCP-KKZNHRDASA-N 289.690 0.330 0 40 CCAB Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO 523552 MNUHDRSCIAYZCR-AATRIKPKSA-N 299.348 0.706 0 40 CCAB C[C@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)NC(N)=O 5037118 QTTUJGGOAMTNQO-ZETCQYMHSA-N 275.264 0.908 0 40 CCAB COC1(CNC(=O)N2CCNC2=O)Cc2ccccc2C1 225720662 DBKQVTWWJYVJBV-UHFFFAOYSA-N 289.335 0.905 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H]1CN 20182685 UMMLMIGKQPBKLO-VIFPVBQESA-N 258.347 0.138 0 40 CCAB CCOc1ccc(CNC(=O)c2cc(O)ncn2)cn1 240178556 YZZAOBNUOBFPEK-UHFFFAOYSA-N 274.280 0.906 0 40 CCAB CN(C)c1cccc(C(=O)N2CCOC[C@H]2C(=O)O)c1 88375055 LLJNLHIRRFITFC-LBPRGKRZSA-N 278.308 0.678 0 40 CCAB COc1cnc(O[C@@H]2CCN(c3cnccn3)C2)nc1 2087127119 ACKCVFSXKNLVBP-SNVBAGLBSA-N 273.296 0.933 0 40 CCAB O=C(NC1CC1)C1(Nc2nccs2)CCNCC1 2055738937 BLPFRSFZJZGZFS-UHFFFAOYSA-N 266.370 0.956 0 40 CCAB COc1cnc(N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)nc1 72147887 DBHOHJPBYLRTJX-QCMRWSPLSA-N 265.313 0.053 0 40 CCAB C[C@H](C(=O)NCCc1ccccc1)S(C)(=O)=O 40105204 GSPUQTOZIMRXAB-SNVBAGLBSA-N 255.339 0.778 0 40 CCAB Cn1nc(C(=O)Nc2ccc3oc(=O)[nH]c3c2)ccc1=O 31256883 PWVPLVRPXGUFPE-UHFFFAOYSA-N 286.247 0.467 0 40 CCAB O=C(Cc1csc(N2CCNC2=O)n1)NC1CC1 32930845 MSNLLRGTUQDNKG-UHFFFAOYSA-N 266.326 0.494 0 40 CCAB O=C(c1ccc(=O)[nH]n1)N1CCN(Cc2cccnc2)CC1 42040150 MUUDTZBAQGUWCE-UHFFFAOYSA-N 299.334 0.123 0 40 CCAB O=C1CCC(C(=O)N(Cc2ccncc2)C2CC2)=NN1 37501569 FTGSEJBYSBOCFH-UHFFFAOYSA-N 272.308 0.839 0 40 CCAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cnccn1 418344 IBAIWHBQVSOMSY-UHFFFAOYSA-N 267.252 0.705 0 40 CCAB Cc1n[nH]c([C@@H]2CN(CCn3cccn3)CCO2)n1 78892452 RWSXKSLCDVGZSB-NSHDSACASA-N 262.317 0.383 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)CN1CCCC1=O 42512734 CZJFKAUTGIPCKE-SNVBAGLBSA-N 250.302 0.010 0 40 CCAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc[nH]c1=O 24152025 GIRPPVANWKNANY-UHFFFAOYSA-N 270.248 0.797 0 40 CCAB OCCN1CCN(c2ncnc3ccsc23)CC1 24717060 SGKWXNZVJHEAQW-UHFFFAOYSA-N 264.354 0.806 0 40 CCAB CCc1ccc(C(=O)N2CCN(CCO)CC2)o1 35233555 UTIHTQJHHIWYQP-UHFFFAOYSA-N 252.314 0.592 0 40 CCAB Nc1nnc(CCOCCc2nnc(N)s2)s1 1663352 SXZMSRUCYDWLHW-UHFFFAOYSA-N 272.359 0.356 0 40 CCAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCOCC1 58006873 QJECTNCTYOOETI-UHFFFAOYSA-N 295.339 0.699 0 40 CCAB COCCCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1 57776137 DHMPPUVVCXOYOY-VIFPVBQESA-N 283.294 0.959 0 40 CCAB C[C@@H](NC(=O)c1ccc(F)c(F)c1)C(=O)N1CCOCC1 58278201 VDMUENYNCDPULX-SECBINFHSA-N 298.289 0.942 0 40 CCAB O[C@H](CN1CCN(Cc2ccco2)CC1)Cn1cccn1 44975094 TWRQJRMAFTWASC-CQSZACIVSA-N 290.367 0.655 0 40 CCAB C[C@@H]1CCCCN1S(=O)(=O)N(C)CC(=O)NC1CC1 27958747 XJARKJDCELDAAA-SNVBAGLBSA-N 289.401 0.316 0 40 CCAB CC(C)n1cnc(S(=O)(=O)N[C@@H]2CCNC2)c1 95467154 YWXXTIOCFRMTOM-SECBINFHSA-N 258.347 0.104 0 40 CCAB CO[C@H](C)C(=O)N(C[C@@H]1CN(C)CCO1)c1nccs1 95402084 BNPHETLTYFCYRX-MNOVXSKESA-N 299.396 0.842 0 40 CCAB CCNC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 3459805 XPZIGNIDTFIHHB-CQSZACIVSA-N 275.308 0.590 0 40 CCAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCCC1 3505618 XBVAYWPGHXFNJM-UHFFFAOYSA-N 279.340 0.864 0 40 CCAB NC(=O)Cc1ccc(OC[C@H](O)CN2CCCCC2)cc1 4105084 JIGZKHMXFBKYLR-CQSZACIVSA-N 292.379 0.940 0 40 CCAB C[C@H]1CN(C(=O)COc2ccc(C(N)=O)cc2)C[C@@H](C)O1 14093022 BYOBHYXQFCPYIV-PHIMTYICSA-N 292.335 0.800 0 40 CCAB C[C@H]1CCCCN1S(=O)(=O)N1CCN(C)CC1 65605834 ODRDTDPRISNJJJ-NSHDSACASA-N 261.391 0.353 0 40 CCAB COCCNC(=O)COc1cc(OC)ccc1C(=O)OC 6881196 JRURUOUDFKFKDD-UHFFFAOYSA-N 297.307 0.623 0 40 CCAB CC[C@H]1CN(C(=O)c2csc(CN)n2)CCO1 90930243 HKXMAYWZEBOQIF-QMMMGPOBSA-N 255.343 0.853 0 40 CCAB CCS(=O)(=O)NCCNc1nccc(C(F)(F)F)n1 69351457 JCDRBFGDUQWUOW-UHFFFAOYSA-N 298.290 0.847 0 40 CCAB COc1ccc(NC(=O)CNCCN2CCOCC2)cc1 20053605 WVVWEXRGPUTUTE-UHFFFAOYSA-N 293.367 0.556 0 40 CCAB CSc1nccc(NC[C@@H]2CNCCOC2)n1 72163759 UUUFHWRZDLYZJZ-VIFPVBQESA-N 254.359 0.846 0 40 CCAB CC[C@@H](N)C(=O)N1CCCN(c2cccnn2)CC1 95971703 XSPPODKNAAQWCS-LLVKDONJSA-N 263.345 0.253 0 40 CCAB NC(=O)NC(=O)CN(CC1CCC1)CC(F)(F)F 75104983 SWFUVVVZKUTIKV-UHFFFAOYSA-N 267.251 0.846 0 40 CCAB O=C(CCN1C(=O)CCC1=O)OCC(=O)c1ccc[nH]1 25124908 RMIRAXCRWINKDM-UHFFFAOYSA-N 278.264 0.280 0 40 CCAB CCC(=O)N(CCCCCO)[C@H]1CCS(=O)(=O)C1 217346912 DDUQAOSSVXEZHQ-NSHDSACASA-N 277.386 0.575 0 40 CCAB Cc1ncsc1C(=O)Nc1cnn(CC(=O)O)c1 38029747 JGHKNEOGZNKPPI-UHFFFAOYSA-N 266.282 0.985 0 40 CCAB C[C@H](CN1CCCCC1)NS(=O)(=O)C[C@@H]1CCCO1 189128216 GFEDJKHVZJSPQZ-OLZOCXBDSA-N 290.429 0.959 0 40 CCAB Cc1cc(N2CCCC2)nc(C2CN(S(C)(=O)=O)C2)n1 72386425 KXHUBXNBWNUKQU-UHFFFAOYSA-N 296.396 0.744 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(CN)CN 218423247 SNUSQYNMCPTGPG-VXGBXAGGSA-N 286.372 0.630 0 40 CCAB CC(=O)N(C1CC1)[C@@H]1CCCC[C@@H]1NCC(=O)O 79418414 LDYPIASWPBFTSL-NWDGAFQWSA-N 254.330 0.983 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)CN 218024797 JIXGMOXYSCHMHC-WOPDTQHZSA-N 254.355 0.243 0 40 CCAB CS(=O)(=O)C1(N2C(=O)c3ccccc3C2=O)CC1 217741711 ZQWRYZGZQNRFTK-UHFFFAOYSA-N 265.290 0.817 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CO 218497891 XMJWYDCUERUNGV-VWYCJHECSA-N 259.302 0.026 0 40 CCAB COc1ccc([C@@H]2[C@@H](CN)[C@@H]2S(C)(=O)=O)cc1 218073345 QYXLJASVBPVILH-UTUOFQBUSA-N 255.339 0.781 0 40 CCAB COC(=O)[C@H](COCc1ccccc1)NC(C)=O 88115120 CFLLGPVHURLPAJ-LBPRGKRZSA-N 251.282 0.881 0 40 CCAB Cc1nn(C)c2cnn(CC(=O)NCc3ccco3)c12 40714608 OEFNFCGLDAAKDU-UHFFFAOYSA-N 273.296 0.988 0 40 CCAB COCCNC(=O)COc1cc(-n2cccn2)nc(C)n1 85471934 YTTPKEDEVSBLIT-UHFFFAOYSA-N 291.311 0.112 0 40 CCAB CCCNC(=O)c1cc(NC(=O)C2CC2)n(C)n1 46089136 OFKAPPCZVGAIRU-UHFFFAOYSA-N 250.302 0.908 0 40 CCAB COC(=O)CSc1nnc(NS(C)(=O)=O)s1 224653068 XFYUKGOZSQZSCP-UHFFFAOYSA-N 283.356 0.175 0 40 CCAB CCS(=O)(=O)N1C[C@H](C(=O)OC)Oc2ccccc21 226088849 FETJMMUKRGCDQK-LLVKDONJSA-N 285.321 0.777 0 40 CCAB CN1CCO[C@H](C(=O)Nc2cc(F)ccc2O)C1 96461239 SJTSLIHGXLVPNX-NSHDSACASA-N 254.261 0.800 0 40 CCAB CS(=O)(=O)N1CCCC12CCN(c1ncccn1)CC2 96049353 PJIFBKAXEQDEDA-UHFFFAOYSA-N 296.396 0.871 0 40 CCAB Cc1c(F)cccc1S(=O)(=O)N[C@@H](C)C(N)=O 96427648 DKNDZSPWPKAQAN-ZETCQYMHSA-N 260.290 0.286 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2C(=O)c2ccsc2)N1CCO 96081276 BRGLLXSWXMKJHO-GHMZBOCLSA-N 280.349 0.556 0 40 CCAB CCS(=O)(=O)C[C@]1(C(C)(C)C)OC[C@@H](CO)O1 96531899 IXSFMRWOUUKAOH-KOLCDFICSA-N 266.359 0.571 0 40 CCAB CCc1noc(-c2cncnc2N2CCNCC2)n1 96517312 AAXCHGKJRCYCTM-UHFFFAOYSA-N 260.301 0.499 0 40 CCAB COc1c(C(=O)NCCO)nnn1Cc1ccc(C)cc1 96183340 IJDVGAJQJBDLEV-UHFFFAOYSA-N 290.323 0.366 0 40 CCAB COc1cc(COC[C@@H](O)CN)cc(OC)c1OC 95096210 CHUCYJDINIKAQO-JTQLQIEISA-N 271.313 0.549 0 40 CCAB COC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)C1CC1)C2 96056781 RRPPOADNEPXQIV-STQMWFEESA-N 289.397 0.996 0 40 CCAB O=C(OCCO)c1cc(Cl)cc(C(=O)OCCO)c1 255187213 BXPVHGBEBOSENO-UHFFFAOYSA-N 288.683 0.638 0 40 CCAB Cc1cc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)on1 257286074 PKBQYHYOJIGYOT-VHSXEESVSA-N 279.296 0.055 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)nc(C)n2)C1 257315452 VBKJBXVXTCOWJQ-NSHDSACASA-N 276.340 0.685 0 40 CCAB CN(C(=O)COc1cccc(F)c1)[C@@H]1CC[C@@H](O)[C@@H]1O 257219670 DHPXBTSMSLUQCG-YRGRVCCFSA-N 283.299 0.547 0 40 CCAB Nc1cc(S(N)(=O)=O)ccc1Br 5011270 AUFMHQSAEAOXHZ-UHFFFAOYSA-N 251.105 0.679 0 40 CCAB Cc1cn2nc(N3CCC[C@H](C(N)=O)C3)sc2n1 26693185 UAJUSULIJGAMHJ-QMMMGPOBSA-N 265.342 0.801 0 40 CCAB NC(=O)CCN1CC[C@H](O)[C@H](Cc2ccccc2)C1 585269346 PVWUXJWYFJLKHE-KGLIPLIRSA-N 262.353 0.787 0 40 CCAB COCCCN1C(=O)c2ccccc2S1(=O)=O 44645061 FJPGRPMVLUPRNP-UHFFFAOYSA-N 255.295 0.868 0 40 CCAB COC[C@@H](C)NC(=O)CCNC(=O)c1ccco1 40459898 PMOHQJFWLHRWTB-SECBINFHSA-N 254.286 0.551 0 40 CCAB O=S(=O)(c1ccccc1)N1CCCn2ncnc21 78556780 FLTMWRTUHNHJDC-UHFFFAOYSA-N 264.310 0.877 0 40 CCAB CCOC(=O)N1CCN(c2nccn(C3CC3)c2=O)CC1 301988997 FASQHVRMFDKVRF-UHFFFAOYSA-N 292.339 0.857 0 40 CCAB CCn1cc(-c2noc(CNS(=O)(=O)C3CC3)n2)cn1 585401613 UGLDARUUIOMDEM-UHFFFAOYSA-N 297.340 0.535 0 40 CCAB CS[C@H](CO)[C@@H](C)NC(=O)CN1CCC[C@@H]1C 108142970 HKQDFKHOJSIGQB-HBNTYKKESA-N 260.403 0.699 0 40 CCAB COC[C@@H](NC(=O)Cc1cccc(F)c1F)C(N)=O 89389302 BWPUBEXXZLTGGC-SECBINFHSA-N 272.251 0.124 0 40 CCAB C[C@@H]1CC[C@@H](O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 5082356 LREJCOUCRDOELB-HJQYOEGKSA-N 269.341 0.587 0 40 CCAB C[C@H](OC(=O)Cc1c[nH]c2ccccc12)C(=O)NC(N)=O 5400189 NOVWRBSSPDODPJ-QMMMGPOBSA-N 289.291 0.837 0 40 CCAB CONC(=O)N1CCC[C@@H](Cn2nc(C)nc2C)C1 167019817 BAUWQOXFBLYDSJ-LLVKDONJSA-N 267.333 0.878 0 40 CCAB Cc1ccc(CC(=O)N2CCNC(=O)[C@H]2C(C)C)cn1 108805272 VIEBAWQOCRBEBT-CQSZACIVSA-N 275.352 0.916 0 40 CCAB O=C1NCCC[C@@H]1N1CCC(COc2ncccn2)CC1 1888843761 IJKDJIXMABIKLO-ZDUSSCGKSA-N 290.367 0.846 0 40 CCAB O=C1C[C@H]2CC[C@@H](CN1)N2CC(=O)N1CCCCCC1 253615860 BALAHRUXLHTRHV-OLZOCXBDSA-N 279.384 0.742 0 40 CCAB O=C(C1CCC1)N1CCN([C@@H]2CCC[C@H]2O)CC1 78788310 QUTRSVQTNBCZOS-CHWSQXEVSA-N 252.358 0.844 0 40 CCAB C[C@H](CCS(C)(=O)=O)Nc1ccnc(N(C)C)n1 675551363 VGDSRSLXQPNHIZ-SECBINFHSA-N 272.374 0.778 0 40 CCAB COCC[C@@H]1CO[C@@]2(CCN(C(=O)C3CC(O)C3)C2)C1 1565553957 IBGFMJNCGYAPPR-CLTVBZQCSA-N 283.368 0.801 0 40 CCAB CSc1nc(N2CCOCC2)c2cnn(CCN)c2n1 26421728 VSQJLUBGBXJIRT-UHFFFAOYSA-N 294.384 0.344 0 40 CCAB CCCC(=O)NCC(=O)Nc1cnc(N(C)C)nc1 125534633 JYHZRMXPGQJCET-UHFFFAOYSA-N 265.317 0.397 0 40 CCAB CNC(=O)NC1CCN(C(=O)c2ccco2)CC1 40487803 DKJHDANUGHRXAA-UHFFFAOYSA-N 251.286 0.813 0 40 CCAB COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 51135020 OZJZTYVQIKAWMQ-JTQLQIEISA-N 287.341 0.136 0 40 CCAB COC(=O)C(C)(C)NC(=O)/C=C/c1ccnn1C 40508954 CYLGBNBBPWTYSN-AATRIKPKSA-N 251.286 0.501 0 40 CCAB CC(C)NC(=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc21 101668648 ZFYMBTVPNGZVFI-NSHDSACASA-N 275.308 0.345 0 40 CCAB CCONC(=O)CCNC(=O)/C=C/c1ccco1 32826728 QYKOOPMJTZHYTA-AATRIKPKSA-N 252.270 0.867 0 40 CCAB NC(=O)NC(=O)CN(Cc1ccccc1)C[C@@H]1CCCO1 53228454 RXRFDJNECCPDNG-ZDUSSCGKSA-N 291.351 0.863 0 40 CCAB CCn1c(=O)n(CC(=O)Nc2ncn[nH]2)c2ccccc21 23141369 SZRXGLOEAMKRRB-UHFFFAOYSA-N 286.295 0.580 0 40 CCAB CN(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O 1592023 CVJWLOLCAFRDJX-UHFFFAOYSA-N 254.267 0.089 0 40 CCAB CNc1ccc(C(=O)NC(CC(=O)O)CC(=O)O)cc1 1710865 OQXDSBHZNNKHNO-UHFFFAOYSA-N 280.280 0.776 0 40 CCAB O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O 2040496 GCAIEATUVJFSMC-UHFFFAOYSA-N 254.150 0.479 0 40 CCAB COCc1cc(N2CCC3(CC2)C[C@@H](O)CO3)ncn1 95363154 CVIOOCMHPBZVRE-GFCCVEGCSA-N 279.340 0.743 0 40 CCAB CNS(=O)(=O)c1ccc(NC(=O)c2ccn(C)n2)cc1 1002402 UNCCPQJOWRGBTJ-UHFFFAOYSA-N 294.336 0.581 0 40 CCAB CN(C)CCNc1c2c(nc3nnnn13)CCCC2 4516990 WNSXABXAZGZTES-UHFFFAOYSA-N 261.333 0.372 0 40 CCAB CCO[C@@H]1O[C@H]2[C@@H]3CO[C@@](SC)(O3)O[C@@H]2[C@@H]1OC 4933650 ZSHAELXJHFHWNR-IZOAKFFESA-N 278.326 0.551 0 40 CCAB COCCN1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 84714523 MSQOQGLPKDXZQD-OCCSQVGLSA-N 269.389 0.117 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1 1649136 UAFPTDLCLKLJKA-MWLCHTKSSA-N 285.321 0.204 0 40 CCAB CO[C@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@H]1N2C(N)=O 104169383 XPKFKYCMXOMBQD-PVPUDCHYSA-N 292.291 0.329 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2CCCNC2=O)cc1 58225934 ABZMQUBPGMFTHU-GFCCVEGCSA-N 262.309 0.769 0 40 CCAB C[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)[C@@H]1CCCO1 27894422 XSNLBIMSNZTEND-AXFHLTTASA-N 290.385 0.094 0 40 CCAB O=C1O[C@@H]2C[C@@H]1N(C(=O)Cn1cnc3ccccc31)C2 101452726 XEAMJJQQGNHNNQ-SKDRFNHKSA-N 271.276 0.563 0 40 CCAB COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)O)C1=O 37011673 LCJQJAGSYRSHNI-CYBMUJFWSA-N 278.264 0.547 0 40 CCAB in-vitro CN(C)C(=O)c1cccc(CN2CCN(CCO)CC2)c1 60460682 BUWRONVPRIJALP-UHFFFAOYSA-N 291.395 0.498 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(F)cc1F 12859745 DCHPSWYVNUOSAV-UHFFFAOYSA-N 281.218 0.454 0 40 CCAB COc1ccc(COC[C@H](O)CNCCO)cc1 2661362 CTKXHDUKHYQUCX-GFCCVEGCSA-N 255.314 0.155 0 40 CCAB CCOC(=O)N1CCC(NC(=O)N(C)CC(=O)O)CC1 37297264 VPQDEJLBYHWHJF-UHFFFAOYSA-N 287.316 0.333 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@@]2(C)CCCNC2)C1 62857255 DICUQULOLIEPIA-JSGCOSHPSA-N 267.373 0.503 0 40 CCAB O=C(C[C@@H]1OC[C@H]2CNCC[C@@H]12)NCc1ccco1 306134385 NLMKSWMFJJTSCM-RTXFEEFZSA-N 264.325 0.910 0 40 CCAB O=CN1CCN(c2ncc3c(n2)CCCC3=O)CC1 5274310 MVEBQPKFFUCXBR-UHFFFAOYSA-N 260.297 0.274 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)[C@H]2CCCCO2)CCO1 91293306 FISXSSPMKLZEFM-VHSXEESVSA-N 257.286 0.258 0 40 CCAB CCCNC(=O)NC(=O)CSc1n[nH]c(=O)n1C1CC1 8503869 DHJCINWWSHKSSG-UHFFFAOYSA-N 299.356 0.234 0 40 CCAB O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 8755867 KDNOGGSYUAHACI-WDEREUQCSA-N 290.319 0.659 0 40 CCAB biogenic Cn1ncnc1NS(=O)(=O)Cc1ccccc1F 95941021 UDJUSMDMERBLIF-UHFFFAOYSA-N 270.289 0.896 0 40 CCAB CCCOC(=O)Cn1c(=O)n2nnnc2c2ccccc21 95946452 XUSOUVQNOGUYKA-UHFFFAOYSA-N 287.279 0.392 0 40 CCAB Cc1cccc(OC[C@@H](O)CNC(=O)Cn2ccnc2)c1 89677597 KVOADQJPBRCENK-ZDUSSCGKSA-N 289.335 0.748 0 40 CCAB CCOC[C@H](O)CN1CCC[C@@H]1c1noc(C)n1 75611648 SYQZLRZNDKUTAE-GHMZBOCLSA-N 255.318 0.912 0 40 CCAB CC(C)[C@H](O)CNC(=O)Nc1cccn(C)c1=O 76081640 GMDWIRRLISLHIN-SNVBAGLBSA-N 253.302 0.524 0 40 CCAB Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)o1 20249841 NNXFSEIWBFMYDW-SECBINFHSA-N 263.253 0.737 0 40 CCAB CN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O 37487349 SCMJJDMOJDNXAP-RYUDHWBXSA-N 255.339 0.276 0 40 CCAB COC[C@]1(C(N)=S)CC[C@H](S(C)(=O)=O)C1 217941344 YHKOFIGEFXGTQS-CBAPKCEASA-N 251.373 0.502 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(CO)CO 218014234 CHYYLLUPMFXCBW-MNOVXSKESA-N 256.323 0.168 0 40 CCAB O=C([C@H]1CCc2ccccc2O1)N1CCCn2nnnc21 333362563 TVDMHWYRSSQYNK-GFCCVEGCSA-N 285.307 0.804 0 40 CCAB CCN1C(=O)[C@@H]2C(=O)N(C)[C@H](c3ccccc3)[C@@H]2C1=O 140530923 DCDGLFZWAKVRLD-GRYCIOLGSA-N 272.304 0.821 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(OC)cc1 96525304 CPVKOUVLXUSMSJ-NEPJUHHUSA-N 273.354 0.491 0 40 CCAB Cc1cc(N2CCOC[C@@H]2C(N)=O)nc(C(C)C)n1 97371950 HEKKZJIMBWSWHP-SNVBAGLBSA-N 264.329 0.599 0 40 CCAB OCCN1CC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1 96072914 QEWXEVJLIQNJRX-KGLIPLIRSA-N 264.325 0.686 0 40 CCAB Cc1nnn2c1CO[C@H](CNCc1ccccn1)C2 96199154 DCMWCJRIUBMOIW-GFCCVEGCSA-N 259.313 0.670 0 40 CCAB CC(C)NC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96182473 SGAKIGUXVPGYIG-TXEJJXNPSA-N 275.356 0.963 0 40 CCAB CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2cnn(C)c2)C1 96192249 SWJRGVKRHFDXQW-VHSXEESVSA-N 264.329 0.688 0 40 CCAB O=C(Cn1nc2c(cc1=O)CCCC2)NC[C@H]1CCCO1 96344077 JYICZEFJXDZBQZ-GFCCVEGCSA-N 291.351 0.417 0 40 CCAB CCOC(=O)[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)CC 242701545 WHKGZJFZYKLEBO-SCRDCRAPSA-N 297.376 0.848 0 40 CCAB CN1C[C@@H]2CN(C3CCOCC3)CCN2C(C)(C)C1 253407142 VPYQZLCWOYLFMC-CQSZACIVSA-N 267.417 0.876 0 40 CCAB biogenic,in-vitro Cc1nc2ccccn2c1CC(=O)N[C@H]1CCCNC1=O 257206746 BETKPQIUNSONJC-NSHDSACASA-N 286.335 0.580 0 40 CCAB COCC[C@H]1CO[C@H]2CN(C(=O)CCN(C)C)C[C@@H]12 585094036 CVPQWHGMANVPRR-AVGNSLFASA-N 270.373 0.448 0 40 CCAB NC(=O)[C@H]1CCCN(c2ncc(Br)cn2)C1 67119668 AXXXAVPDXCKYLP-ZETCQYMHSA-N 285.145 0.941 0 40 CCAB NC(=O)CN1CC[C@@H](Cc2cnc3[nH]ccc3c2)C1 72367598 SXJPBMXZUFNJQM-JTQLQIEISA-N 258.325 0.913 0 40 CCAB C[C@H]1CN(C[C@H](O)CN[C@H](C)Cn2cccn2)C[C@@H](C)O1 106666494 OMFURVZQMZMTDF-APIJFGDWSA-N 296.415 0.331 0 40 CCAB CCN(C)C(=O)CCN1CCC(Cn2ccnn2)CC1 95973443 VOYJHEOMXOARQB-UHFFFAOYSA-N 279.388 0.859 0 40 CCAB CCCNC(=O)C(=O)NCCc1ccc(N(C)C)cc1 11693712 LAXOIPWDDHCPPQ-UHFFFAOYSA-N 277.368 0.938 0 40 CCAB CS(=O)(=O)N1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 19572530 SQEPXEYASAOAHF-AGIUHOORSA-N 270.398 0.776 0 40 CCAB COc1cc([C@@H]2NN=C3SCC(=O)N3N2)ccc1O 19923020 LRPKBQLTQOXIOI-SNVBAGLBSA-N 280.309 0.354 0 40 CCAB CNC(=O)[C@H]1CN(Cc2ccccc2F)CCN1C(C)=O 1848356368 JUKFWJIWQXOEHY-CQSZACIVSA-N 293.342 0.604 0 40 CCAB Cc1cccc(OCC(=O)OCC(=O)N2CCNC2=O)c1 6023257 IAZGRBXQZARXSG-UHFFFAOYSA-N 292.291 0.469 0 40 CCAB CS(=O)(=O)NC[C@@H](c1ccoc1)N1CCSCC1 245020788 MGYGSHSTHHZLCK-NSHDSACASA-N 290.410 0.919 0 40 CCAB Cc1ccc(C)c(NC(=O)C[C@@H](NCCO)C(=O)O)c1 3881031 WTFPWOPFHJEHNT-GFCCVEGCSA-N 280.324 0.667 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)c1cnccn1 2055731753 RPFDBCGHBKWMPV-QMMMGPOBSA-N 274.280 0.244 0 40 CCAB CC(=O)N[C@H]1CCc2onc(C(=O)NCC3CC3)c2C1 2055745497 DJRUBZQJZXDZFQ-JTQLQIEISA-N 277.324 0.808 0 40 CCAB COCCNC(=O)NCc1nccnc1-c1ccncc1 606440518 GXKJKJIYFQSOFM-UHFFFAOYSA-N 287.323 0.984 0 40 CCAB CN1N=C(C(=O)NCCOc2ccc(F)cc2)CCC1=O 30131079 COSRKBOKXQQGJI-UHFFFAOYSA-N 293.298 0.929 0 40 CCAB CCN(C(=O)Cn1cnc2c(cnn2C)c1=O)C1CC1 32328712 UGQGNWDGZOONLL-UHFFFAOYSA-N 275.312 0.141 0 40 CCAB Cn1c(C(=O)OCC(=O)NC(N)=O)cc2ccccc21 52241816 AIOMFQIDZVDZBI-UHFFFAOYSA-N 275.264 0.530 0 40 CCAB CC(C)[C@@H](CNC(=O)c1cnccn1)N1CCOCC1 41869082 OAGQTBHYFBBSEN-CYBMUJFWSA-N 278.356 0.563 0 40 CCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nncs1 22704850 OQXYHJYBOFQCKG-UHFFFAOYSA-N 295.324 0.341 0 40 CCAB CC(=O)N1CCCN([C@H](C)C(=O)Nc2cc(C)no2)CC1 22969411 TZJGLNRSKDJIDF-LLVKDONJSA-N 294.355 0.864 0 40 CCAB CN(C)C(=O)CCNC(=O)c1cccc(N(C)C)c1 47514076 XTKOOOBZBVSTTM-UHFFFAOYSA-N 263.341 0.961 0 40 CCAB CCOC(=O)[C@@H]1NN=C(C(=O)OC)[C@H]1c1ccccc1 348069 GHHKWUQQBBBNQI-ZYHUDNBSSA-N 276.292 0.834 0 40 CCAB COCCNC(=O)CN(C)c1nc2ccccc2[nH]1 95447129 CWNXXSAEJQETAG-UHFFFAOYSA-N 262.313 0.762 0 40 CCAB CCn1c(SCC(N)=O)nnc1-c1cc(C)n(C)n1 2779082 HZLRPGUBOIONPO-UHFFFAOYSA-N 280.357 0.584 0 40 CCAB CNC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382763 AADXGBURSQLPGX-FSZOTQKASA-N 262.309 0.320 0 40 CCAB C[C@H]1CN(CCCNc2ccc3nnnn3n2)C[C@@H](C)O1 25151850 AAKWZWFWCWSWAI-PHIMTYICSA-N 291.359 0.431 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)NCc2cc[nH]n2)C1 89954653 IJOZKVAFJLLASY-NSHDSACASA-N 265.317 0.220 0 40 CCAB CCOC(=O)N1CCN(CC(=O)NC(C)C)CC1 34889833 PDXGHODSUKFBJK-UHFFFAOYSA-N 257.334 0.285 0 40 CCAB N[C@H](CC(=O)NC(=O)OCc1ccccc1)C(=O)O 8628506 WZVYYIARSVMVEE-SECBINFHSA-N 266.253 0.241 0 40 CCAB Cc1ccc(N[C@H](C(N)=O)[C@@H]2C(=O)NC(=O)N[C@@H]2C)cc1 103104644 FEBUAVCDVFWLDD-IEBDPFPHSA-N 290.323 0.105 0 40 CCAB CN(C)CCOC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100945830 CWALOFVVNJBARB-NAKRPEOUSA-N 253.298 0.614 0 40 CCAB COc1ncccc1CNC(=O)N[C@@H]1CCS(=O)(=O)C1 44945885 KDHNBNLCNDNUJM-SNVBAGLBSA-N 299.352 0.077 0 40 CCAB CNC(=O)NC(=O)CN1CCN(c2ccc(F)cc2)CC1 36389684 LGDVGSCQKITOJF-UHFFFAOYSA-N 294.330 0.403 0 40 CCAB C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCOCC1)CS2 36644301 OSRLWDZSYMVCJO-SKDRFNHKSA-N 270.354 0.299 0 40 CCAB O=C(O)C[C@H]1CCCCN1C(=O)[C@H]1COCCO1 38026546 FKQYAZRWOWSSCV-NXEZZACHSA-N 257.286 0.258 0 40 CCAB COc1ccc(-n2ccc(CNS(C)(=O)=O)n2)cc1 48959958 XTEZQJRTDBMHIY-UHFFFAOYSA-N 281.337 0.930 0 40 CCAB C[C@H](O)[C@@H](NC(=S)Nc1ccccc1)C(=O)O 4817273 VVKYSGRWHJTXIQ-IONNQARKSA-N 254.311 0.807 0 40 CCAB COc1cccc(F)c1[C@@H](C)NC(=O)Cn1cnnn1 96425687 HWNDTWINIZZXMH-MRVPVSSYSA-N 279.275 0.698 0 40 CCAB NC(=O)[C@@H](c1ccccc1)N1CCC[C@@H]1Cn1cncn1 71875152 PGLGZOSQEXIWFG-ZIAGYGMSSA-N 285.351 0.969 0 40 CCAB Cc1c(C(=O)NC(C)(CO)CO)cnn1C1CCCC1 97097998 LUXSQZHLENOVII-UHFFFAOYSA-N 281.356 0.780 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Nc1ccn(CC(F)(F)F)n1 97060040 FRDILBRONVEOQU-LURJTMIESA-N 293.249 0.701 0 40 CCAB CCC(O)(CC)CNC(=O)[C@H]1CC(=O)N(C(C)C)C1 72295137 XJXNEBDRKLWBDY-NSHDSACASA-N 270.373 0.911 0 40 CCAB C[C@H](NC(=O)C(=O)NC1CC1)C1CCN(C)CC1 72286028 KAHXYWDORYQNRV-VIFPVBQESA-N 253.346 0.112 0 40 CCAB Cc1ccc(S(=O)(=O)[C@@H]2CC2(CN)CN)cc1 217988253 NDCQSYYGSRXBFJ-LLVKDONJSA-N 254.355 0.445 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(=O)O 95828992 KBZSYMDKWLJELJ-VIFPVBQESA-N 286.328 0.977 0 40 CCAB COc1ccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)cc1OC 61966090 KMRYRIOCEPPABN-UHFFFAOYSA-N 292.247 0.241 0 40 CCAB O=C(c1conc1[C@@H]1CCCN1)N1CCOCC1 72208428 DTBYPQMIWJMSFW-JTQLQIEISA-N 251.286 0.572 0 40 CCAB COC[C@](C)(O)CNS(=O)(=O)c1ccccc1OC 70644055 KIFKILONCYFDEY-GFCCVEGCSA-N 289.353 0.371 0 40 CCAB COc1ccc(S(=O)(=O)NCC[C@H](C)N)cc1 63170866 UMRMLPZTNAUZNC-VIFPVBQESA-N 258.343 0.711 0 40 CCAB CCNS(=O)(=O)c1cc(C(=O)NC)ccc1OCC 408696640 CYSFAFHOEXCZKC-UHFFFAOYSA-N 286.353 0.743 0 40 CCAB NNc1nc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2 72415030 MCIZBBWXQCOSQJ-UHFFFAOYSA-N 271.324 0.614 0 40 CCAB Cn1cc(C(=O)N2CCC[C@H]2Cn2cccn2)cn1 71866259 XBYUJEFHANTYCN-LBPRGKRZSA-N 259.313 0.921 0 40 CCAB Cc1nc2c([nH]1)CC[C@H](C(=O)NCc1nnc(C)o1)C2 225519347 LEIKGMJTKCKFJU-VIFPVBQESA-N 275.312 0.831 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 196555449 NCCNODYUTCPTTK-QZHINBJYSA-N 285.255 0.858 0 40 CCAB CN1CC[C@]2(C1)C(=O)NC[C@H]2COc1ccccn1 96215703 UVGSMQJYJLHLDS-SMDDNHRTSA-N 261.325 0.528 0 40 CCAB COc1ccc(Br)c(CO)c1OCC(N)=O 95095171 VOPORMIBJMQQET-UHFFFAOYSA-N 290.113 0.814 0 40 CCAB Cc1cc(Cl)cc(C(=O)N2CCOC[C@@H]2C(N)=O)c1 91784482 DNHIMNCVNGWEDM-LLVKDONJSA-N 282.727 0.975 0 40 CCAB CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2CC2CCOCC2)O1 96057372 HDMFTTKVTMDGOH-MCIONIFRSA-N 282.384 0.781 0 40 CCAB CCOc1ncnc2c1CCN(C(=O)N(C)C)CC2 96058775 LYVBXGNCCYMZNC-UHFFFAOYSA-N 264.329 0.958 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2cccc(F)c2)CCN1C(C)=O 257320036 VVBKERVVAWHTHX-AWEZNQCLSA-N 293.342 0.604 0 40 CCAB Cn1cncc1CN1CCOC[C@H](Cc2ccncn2)C1 257209896 BSINVCSJMZEHRX-CYBMUJFWSA-N 287.367 0.901 0 40 CCAB Oc1cc(CC[C@@H]2CN(c3cnccn3)CCO2)ncn1 257265490 LYWGLAVXNGHFCJ-GFCCVEGCSA-N 287.323 0.810 0 40 CCAB COCC(=O)N1CCC[C@@H](c2ncc(C(N)=O)c(C)n2)C1 257207414 BHQRPLWEHIMAKA-SNVBAGLBSA-N 292.339 0.236 0 40 CCAB CC(=O)N1CCO[C@@](C)(C(=O)NC2(C)CCC2)C1 257302783 SEKDDTLJFVFVEO-CYBMUJFWSA-N 254.330 0.683 0 40 CCAB COc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC)C(=O)O)cc1 390823336 ZOYYXKUIITYBOW-NXEZZACHSA-N 298.247 0.405 0 40 CCAB CC(C)(C)OC(=O)N1CC(C(=O)N2CCOCC2)C1 147086148 NVTPEWBDIUUUQE-UHFFFAOYSA-N 270.329 0.712 0 40 CCAB Cc1cc(C)nc(N2C[C@H](CC(=O)N(C)C)[C@@H](O)C2)n1 585276885 SLWZOCDHLPLOEJ-RYUDHWBXSA-N 278.356 0.369 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(c3nc4ccc(F)cc4o3)C2)N1 892608509 QERXVDGCFTVPLA-ZDUSSCGKSA-N 290.254 0.755 0 40 CCAB O=S(=O)(c1cccs1)N1CC(n2nccn2)C1 888107173 VEWCBVLZXMVGBM-UHFFFAOYSA-N 270.339 0.585 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)C[C@H](C)c1c(C)noc1C 1548448026 GDAKCPFNWVSDNX-XXILOJSOSA-N 281.356 0.888 0 40 CCAB CC(C)(C)CN[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1 1549161423 KYAFMOUHZZPYPY-BFHYXJOUSA-N 294.399 0.920 0 40 CCAB Cc1nn(C)cc1CN(C)C(=O)c1nn(C)cc1C(=O)O 12358017 QGAOOXJVDJKNSA-UHFFFAOYSA-N 291.311 0.432 0 40 CCAB COc1cccc(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 12945339 SUKANMOWHVBRHJ-LLVKDONJSA-N 283.349 0.541 0 40 CCAB Nc1nnc(CC(=O)N2CCC(N3CCCC3)CC2)s1 19656154 SQSILKAMSUWWEZ-UHFFFAOYSA-N 295.412 0.750 0 40 CCAB O=C(NC1CCOCC1)c1ccc(Cn2cnnn2)cc1 19732085 HWXMCDIBKVYKSE-UHFFFAOYSA-N 287.323 0.630 0 40 CCAB CN1C[C@H]2CN(Cc3cnn(C)c3)CC[C@@H]2OCC1=O 2037980775 IIFVIOZZVXAYFZ-STQMWFEESA-N 278.356 0.099 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1ccccn1 40079957 ZCJAOQDDQLOBJV-JTQLQIEISA-N 283.353 0.834 0 40 CCAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 101359526 ONQGDCDWHZJBRV-LPWJVIDDSA-N 299.282 0.916 0 40 CCAB COc1ccc(CC(=O)N(C)CCO)cc1OC 32107823 FDYQFHRVVOREQV-UHFFFAOYSA-N 253.298 0.697 0 40 CCAB CCn1nnc(NC(=S)NC(=O)c2ccccc2F)n1 558358 BYSAXAPEVQBQEK-UHFFFAOYSA-N 294.315 0.959 0 40 CCAB CCN1CCN(C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1 106524864 HCCOMQIAASWHSJ-RVMXOQNASA-N 278.352 0.673 0 40 CCAB CONC(=O)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 44861522 RZKRXRSGCGEXHG-MNOVXSKESA-N 298.339 0.646 0 40 CCAB O=C(CC1N=NN=N1)NCCNC(=O)CC1N=NN=N1 2122550 MDPUMNIIZXRMJA-UHFFFAOYSA-N 280.252 0.317 0 40 CCAB CNC(=O)NC(=O)CN(C[C@H](C)O)c1ccccc1 58416607 UXCUAJRCFSXEOC-JTQLQIEISA-N 265.313 0.329 0 40 CCAB C[C@H]1CN(C(=O)CN2CCSC2=O)[C@H](C)CO1 45447588 CWAVALIMAUIOKF-BDAKNGLRSA-N 258.343 0.791 0 40 CCAB O=C(CO)N1CC[C@@H]2OCCN(c3cccnc3)[C@@H]2CC1 107255424 XGLPWSGQQKZMAG-KGLIPLIRSA-N 291.351 0.270 0 40 CCAB CCN(CC(=O)NC(C)C)C(=O)[C@@H]1CC(=O)N(C(C)C)C1 46141822 STGLKQDZNNJYMD-GFCCVEGCSA-N 297.399 0.616 0 40 CCAB COc1ccc(OCCSc2n[nH]c(=O)[nH]c2=O)cc1 11990953 SPQRFNGQYOPXFC-UHFFFAOYSA-N 295.320 0.638 0 40 CCAB Cn1ncc2c1ncn1nc(Cn3cccn3)nc21 2803141 CVWQZRCBYQELQH-UHFFFAOYSA-N 254.257 0.256 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccccc1 12324110 CBNVMQDSRQSTDE-UHFFFAOYSA-N 281.293 0.172 0 40 CCAB CCONC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 12900416 ULIHSVRBZVEKSY-NSHDSACASA-N 276.296 0.174 0 40 CCAB CN1CC[C@H](C(=O)N2CCC[C@@H](n3cccn3)C2)CC1=O 71186391 IDSCEVIBAYONEC-QWHCGFSZSA-N 290.367 0.915 0 40 CCAB C[C@@H](CNC(=O)NCCn1ccnc1)N1CCCC1 65437110 ATQZOSYXVKIVLH-LBPRGKRZSA-N 265.361 0.667 0 40 CCAB CCn1cnnc1CNC(=O)[C@H]1CC(=O)N(CC2CC2)C1 65446322 FUEYHZXEMCBNLH-NSHDSACASA-N 291.355 0.173 0 40 CCAB CCN1CCN([C@@H](C)CNC(=O)NCc2cc[nH]n2)CC1 65451741 WLCZQSZQQDBWIW-LBPRGKRZSA-N 294.403 0.235 0 40 CCAB Cc1csc(N2CCN(CCn3cncn3)CC2)n1 65625006 UFIBISJFNMWQGN-UHFFFAOYSA-N 278.385 0.865 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccnc(-n3cccn3)c2)N1 65609271 UQLYLJOXQVPESZ-LLVKDONJSA-N 285.307 0.162 0 40 CCAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)N(C)Cc1cnn(C)c1 25304057 UBHPUTJYDAARAV-JQWIXIFHSA-N 278.356 0.541 0 40 CCAB Cc1cc(N)nc(SCC(=O)NC(=O)NC2CC2)n1 7049265 ZCGMAZONYPYALK-UHFFFAOYSA-N 281.341 0.448 0 40 CCAB CCCN1CCC[C@@H]1C(=O)N1CCN(C[C@H](O)CC)CC1 71881037 QAOYQWUJZCHAJB-HUUCEWRRSA-N 297.443 0.776 0 40 CCAB OC[C@H](O)CSc1nc(Cc2cccs2)n[nH]1 69490177 OAZQMCXFCSDRGT-ZETCQYMHSA-N 271.367 0.902 0 40 CCAB CCN1C(=O)CC[C@@H](C(=O)O)[C@@H]1c1cnn(C)c1 70272732 BSGFYDZTLSLFCP-KOLCDFICSA-N 251.286 0.804 0 40 CCAB in-vitro CCOCCN1CCN([C@@H](CC)C(N)=O)C[C@@H]1CC 69840513 PCNBRQKRFOBSIE-STQMWFEESA-N 271.405 0.683 0 40 CCAB Cc1c(C(=O)O)sc2nc(O)n(CCCO)c(=O)c12 8768966 BPPOIMBGWPRKPI-UHFFFAOYSA-N 284.293 0.553 0 40 CCAB CCn1cc(NC(=O)CNC(=O)c2ccoc2)ccc1=O 95365213 NWMOCJHKBSDXMC-UHFFFAOYSA-N 289.291 0.830 0 40 CCAB COCCCn1ccc(N[C@@H]2CCN(C)C2=O)n1 86155940 HKWMAZRFEZTYPE-SNVBAGLBSA-N 252.318 0.562 0 40 CCAB O=S(=O)(N1CCOCC1)N1C[C@H]2CCC[C@H]2C1 89817880 AOOUXYVBVAYMRK-PHIMTYICSA-N 260.359 0.295 0 40 CCAB Cc1nc(CN(C)[C@H]2CCN(CCn3cncn3)C2)no1 76047365 PKRLLVZHMAMMGU-LBPRGKRZSA-N 291.359 0.176 0 40 CCAB CNC(=O)c1ccc([C@@H]2CN(c3cncnc3)CCO2)nc1 72380860 IBKDASYUEAHDNQ-AWEZNQCLSA-N 299.334 0.809 0 40 CCAB Cc1c(C(=O)O)nnn1-c1ccc(-n2cnnn2)cc1 217578949 VKXFAOCPKOFFQM-UHFFFAOYSA-N 271.240 0.250 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 218367959 ADRHKYLAWQYATO-OLZOCXBDSA-N 282.409 0.663 0 40 CCAB CC(C)(C)[C@H](O)CCNC(=O)C(=O)NCC(F)(F)F 75157843 YCQKLKQONTYZLZ-SSDOTTSWSA-N 284.278 0.578 0 40 CCAB O=C(NCC1(O)CCCC1)C(=O)Nc1cccnc1 49522372 CZVVAQJKONLRHU-UHFFFAOYSA-N 263.297 0.441 0 40 CCAB CCOC(=O)[C@@H]1CN(c2ccccc2C)C(=O)C(=O)N1 225794326 GLIBLYMDLXYBQT-JTQLQIEISA-N 276.292 0.390 0 40 CCAB Cn1cc(Br)cc(N2CCOCC2)c1=O 225981221 JKGZUVLDAOAVAL-UHFFFAOYSA-N 273.130 0.984 0 40 CCAB Cn1nc(C(=O)NCCO)cc1NC(=O)c1cccs1 40768245 NRIURWRMPTVYQG-UHFFFAOYSA-N 294.336 0.456 0 40 CCAB CN(C)C(=O)c1ccc(CN2C[C@@H]3CC[C@H](CC2=O)N3)o1 95508549 HWRYFOGJJSSFHR-MNOVXSKESA-N 291.351 0.834 0 40 CCAB CC(C)[C@@H](NCc1cnn(C)c1)C(=O)N1CCOCC1 96460034 ZIAOYVFEJZJZRB-CYBMUJFWSA-N 280.372 0.393 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)c2cc(F)ccc2C)CCO1 96006318 ZRPNZEHEXBZFHL-LBPRGKRZSA-N 280.299 0.721 0 40 CCAB C[C@]1(NC(=O)CNC(=O)c2ccsc2)CCOC1 96487281 IHLUWHVPOWXNIC-LBPRGKRZSA-N 268.338 0.773 0 40 CCAB CN(C)CC(=O)Nc1cccc(-n2cn[nH]c2=O)c1 97096267 IZUSILXTXNHFTP-UHFFFAOYSA-N 261.285 0.061 0 40 CCAB CN(C)CCN1C[C@@H]2CN(C(=O)c3ccco3)C[C@@H]2C1=O 96244966 WBZDZQMURBZRRS-NEPJUHHUSA-N 291.351 0.372 0 40 CCAB O=C(c1cccnn1)N1CCOC[C@H]1CCc1cnccn1 257246129 ISPHXYDPXFBZKP-CYBMUJFWSA-N 299.334 0.740 0 40 CCAB Cn1cccc1C(=O)N1CCO[C@@H](c2nccnc2N)C1 257307504 SYXUNWNPRCLISR-LLVKDONJSA-N 287.323 0.611 0 40 CCAB Nc1nccnc1C[C@@H]1CCCN(C(=O)c2cnccn2)C1 257281611 OQCQZLBNXPJDOD-NSHDSACASA-N 298.350 0.944 0 40 CCAB C[C@H](O)C(=O)N[C@@H](Cc1ccccc1F)C(=O)O 725405853 VZNUGVQLKDUMEX-XVKPBYJWSA-N 255.245 0.318 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(CCNC2)[C@@H](O)C1 96957358 VHBCBFLNDUZDBN-GWCFXTLKSA-N 256.346 0.968 0 40 CCAB O=C(OC1C[C@@H]2N[C@H](C1)[C@@H]1O[C@@H]21)[C@@H](CO)c1ccccc1 136854218 MOYZEMOPQDTDHA-RIWVYSGHSA-N 289.331 0.576 0 40 CCAB biogenic O=C(Nc1cnc2nc[nH]n2c1=O)c1ccccc1 14291656 XVWCAODRLNEVAB-UHFFFAOYSA-N 255.237 0.670 0 40 CCAB C[S@@]1(=O)=NC(=O)[C@H](N2C(=O)c3ccccc3C2=O)CC1 17142907 WTSOYGJVWCXAJC-SBKAZYGRSA-N 292.316 0.679 0 40 CCAB Cc1ccsc1C(=O)N1CCC2(CC1)NC(=O)NC2=O 22281587 GCEQOYUDWNPZGX-UHFFFAOYSA-N 293.348 0.871 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCc2ccccc2C1 34800092 MROMMWUHSJLALI-JTQLQIEISA-N 261.325 0.889 0 40 CCAB CN1CCCC12CCN(C(=O)C1CC(O)C1)CC2 1565542211 BLYXVJXASRKUKB-UHFFFAOYSA-N 252.358 0.844 0 40 CCAB Nn1ccc2c(cnc3nc(-c4ccncc4)nn32)c1=O 12322255 BCECXIAXBSYWEK-UHFFFAOYSA-N 279.263 0.215 0 40 CCAB CCC(=O)N1CCC(C(=O)N(C)C)(n2cccn2)CC1 2055772693 QIHRKSZHMUCOLE-UHFFFAOYSA-N 278.356 0.699 0 40 CCAB Cc1cc(CN[C@H]2CCc3onc(CO)c3C2)n(C)n1 2055729988 MPAVHPSTPGETQH-JTQLQIEISA-N 276.340 0.856 0 40 CCAB Cc1csc(CNC(=O)CNC(=O)C2CC2)n1 40087108 UEUBUPZTJCMGOC-UHFFFAOYSA-N 253.327 0.594 0 40 CCAB CCOC(=O)N1CCN(CC(=O)NC[C@H]2CCCO2)CC1 40473230 LOCSIMZCMKEGMC-GFCCVEGCSA-N 299.371 0.056 0 40 CCAB O=CN1CCN(C(=O)c2nc(-c3cccs3)no2)CC1 20737547 YQEZUKYZRIXORM-UHFFFAOYSA-N 292.320 0.712 0 40 CCAB COC(=O)CNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 21351266 RTFKHPYGQMMEPF-SECBINFHSA-N 268.313 0.067 0 40 CCAB CC(C)C[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@@H](C)C1 42006276 KSQZTYAWPHREKW-QWRGUYRKSA-N 292.401 0.198 0 40 CCAB C[C@@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccncc1 47595157 VGTJDRIUKLNOBS-MWLCHTKSSA-N 283.353 0.629 0 40 CCAB Cn1ccnc1C(=O)N[C@@H]1CCCCC[C@H]1C(N)=O 79097463 LTLLDFZXHBPOCA-NXEZZACHSA-N 264.329 0.584 0 40 CCAB O=C(NCCCn1ccnc1)N1CCC(O)CC1 42898326 PWIFCQMTEMSFCJ-UHFFFAOYSA-N 252.318 0.440 0 40 CCAB COc1ccc(OC)c(-n2nnnc2SCC(=O)O)c1 4241575 PWOKZXDPGFVGAG-UHFFFAOYSA-N 296.308 0.856 0 40 CCAB O=C(Nc1nncs1)N1CCN(c2cnccn2)CC1 43128404 LCFZJEQMDVBZJS-UHFFFAOYSA-N 291.340 0.682 0 40 CCAB C[C@H]1C(=O)N(c2ccc(F)cc2F)C(=O)C[S@]1=O 1396923 XLTKIDBARGZKRH-QQOXFEPMSA-N 273.260 0.975 0 40 CCAB Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(C)CC1 50079766 YVDKBAATFWBCMC-UHFFFAOYSA-N 285.351 0.963 0 40 CCAB O=C(CNC(=O)[C@H]1CCCN1)NCc1ccccc1 37863800 CBCPMYBUAZZWMO-GFCCVEGCSA-N 261.325 0.171 0 40 CCAB COCC(=O)N1CCN(Cc2cc(C)on2)CC1 44870967 LXGGFLFCKOHLBU-UHFFFAOYSA-N 253.302 0.274 0 40 CCAB CCO[C@H](C)C(=O)NC1CCN(CC(=O)NC2CC2)CC1 58290961 KXQGCXCOFAZOJA-LLVKDONJSA-N 297.399 0.271 0 40 CCAB CCN(CC)C(=O)C1CCN(CC(=O)NC(=O)NC)CC1 58200957 VHQGPAIYPJASES-UHFFFAOYSA-N 298.387 0.022 0 40 CCAB COCCN1C[C@H](C(=O)N(C)Cc2cc(C)on2)CC1=O 44916644 UQBLLXPVCNLZHG-LLVKDONJSA-N 295.339 0.436 0 40 CCAB CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC 10386162 LELRXNHKTFKWHV-UHFFFAOYSA-N 265.317 0.655 0 40 CCAB COC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 58312380 GHIKKDHHVDJOKY-GHMZBOCLSA-N 256.346 0.642 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1cccnc1S 45075734 WWEGWWYIMOJFFT-MRVPVSSYSA-N 286.378 0.535 0 40 CCAB CN(CC(=O)NC(N)=O)Cc1ccc(F)cc1F 24949374 LBSZSHRFMDAJTB-UHFFFAOYSA-N 257.240 0.592 0 40 CCAB C[C@H](NS(=O)(=O)N1CCCCC1)[C@H]1CCCO1 28326437 DTAYVEHPLRISOS-WDEREUQCSA-N 262.375 0.874 0 40 CCAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(N)=O)[C@@H]2NC(N)=O 100364879 GDRJLMMDAIYYRU-BMYQGPEFSA-N 254.334 0.516 0 40 CCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCCCC1 3505770 FMQJWVNAYRGKSG-UHFFFAOYSA-N 279.340 0.864 0 40 CCAB CC(=O)[C@H](NC(=O)Cn1ccsc1=O)C(C)C 71351053 KCYLBGYDGMMLGH-SNVBAGLBSA-N 256.327 0.640 0 40 CCAB CCOc1nnc(CN2CCN(CCO)CC2)s1 63481993 CHFNEBIPPQIWFJ-UHFFFAOYSA-N 272.374 0.047 0 40 CCAB CC(=O)NCC(=O)NCc1ccc(N2CCCCC2)nc1 65612116 NDWVGDKQTJOWGR-UHFFFAOYSA-N 290.367 0.824 0 40 CCAB NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCO2 6528324 YACIJJYNNOCXJQ-UHFFFAOYSA-N 293.275 0.449 0 40 CCAB CNC(=O)[C@H]1CCCCN1CCOC[C@@H]1CCCO1 83881799 PPKICXSRXFNDGX-QWHCGFSZSA-N 270.373 0.783 0 40 CCAB COc1cccc(C(=O)N2CCN3C(=O)NC[C@H]3C2)c1N 91751767 LRYHVURIDSKMER-VIFPVBQESA-N 290.323 0.127 0 40 CCAB CC(C)OC[C@@H](O)Cn1c(-c2cccnc2)noc1=O 95975434 DXVIWUCZAGAPHB-NSHDSACASA-N 279.296 0.684 0 40 CCAB CN1CCO[C@@H](C(=O)Nc2ccc3[nH]nnc3c2)C1 89385635 IGGQNWJBRVHGRI-LLVKDONJSA-N 261.285 0.227 0 40 CCAB CCN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926320 UGBXREDCGDEDJZ-UWVGGRQHSA-N 254.330 0.507 0 40 CCAB COC(=O)CCN(C(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 32641510 NHHHGMSILSDFAZ-JTQLQIEISA-N 291.369 0.221 0 40 CCAB O=C(c1conc1C1CCNCC1)N1CCOCC1 72208457 YHFOCAPQZOGXTC-UHFFFAOYSA-N 265.313 0.614 0 40 CCAB O=C(O)[C@H](O)[C@@H](O)C(=O)Nc1ccccc1Cl 39208490 HTYXHPJKEKGNAG-HTQZYQBOSA-N 259.645 0.085 0 40 CCAB CCCn1nc(C(=O)N2CCC[C@@H]2C(=O)OC)ccc1=O 35177505 USNQOEZFWQLNSA-LLVKDONJSA-N 293.323 0.431 0 40 CCAB Nc1nc(CN2CCOCC2)nc(-c2ccccc2O)n1 36611814 ATAJCJOWORMIKE-UHFFFAOYSA-N 287.323 0.659 0 40 CCAB O=C(CN1CCC[C@H](c2ccn[nH]2)C1)N1CCOCC1 72369484 FIOPLYYBWCTFKW-LBPRGKRZSA-N 278.356 0.448 0 40 CCAB CC(C)[C@H](C)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 44343004 XTBGQEYGRGNOSW-WDEREUQCSA-N 276.402 0.819 0 40 CCAB CCOCC(=O)NCc1cc(C)nc(N(C)C)n1 190706937 WGHSRDSLNUBVGX-UHFFFAOYSA-N 252.318 0.504 0 40 CCAB O=C(c1cccnc1)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1 96263653 YKEGOFYUDXEVQS-ZYHUDNBSSA-N 295.364 0.235 0 40 CCAB CC(C)N1Cc2c(C(=O)N3CCN(C)CC3)nn(C)c2C1 96187566 AQQUTXWIIDTUFE-UHFFFAOYSA-N 291.399 0.532 0 40 CCAB CCn1ncc2c(Cl)nc(S(C)(=O)=O)nc21 95629778 QDVRTRJAFZNMPK-UHFFFAOYSA-N 260.706 0.903 0 40 CCAB NCCc1nc(CC(=O)NCc2ccccc2)no1 95095746 JDDUGILCTKQZMY-UHFFFAOYSA-N 260.297 0.430 0 40 CCAB c1cc(NC2CCOCC2)nc([C@@H]2COCCN2)n1 96218754 ACBONWUSZOEKKB-NSHDSACASA-N 264.329 0.728 0 40 CCAB O=C(O)c1nn(-c2ccccc2F)nc1N1CCOCC1 256048165 RCZFOGKXMGOMNW-UHFFFAOYSA-N 292.270 0.941 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)/C=C/c2ccco2)C1 96098034 RFGRJMXOHMACBZ-SGUJLRQBSA-N 269.322 0.938 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ncccc1O 585288334 VUDCVMRVXGYMHB-XWIASGKRSA-N 296.323 0.288 0 40 CCAB Cc1nc(/C=C/C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cs1 585289846 KWVBFWPWXBINOP-BYNAWZOMSA-N 282.365 0.855 0 40 CCAB COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(=O)[nH]n1 30694920 QXZJRFMXFHAQGP-SECBINFHSA-N 267.285 0.087 0 40 CCAB Cc1nccn1-c1ccc(CNC(=O)NC[C@H](C)O)cn1 57128744 FWQBZRZREAILGU-JTQLQIEISA-N 289.339 0.756 0 40 CCAB COC(=O)[C@H](C)CN(C)c1cn[nH]c(=O)c1Cl 91486508 CTDQYFDVKBFAFD-ZCFIWIBFSA-N 259.693 0.669 0 40 CCAB CNS(=O)(=O)CCNC(=O)c1cccc2cc[nH]c12 189000405 DBQCHIZWGAOIFU-UHFFFAOYSA-N 281.337 0.447 0 40 CCAB CN(C)[C@H]1CC2(CCN(C3COC3)CC2)OC[C@]1(C)O 1615157044 ZCDHIAWMIXZEIZ-KBPBESRZSA-N 284.400 0.321 0 40 CCAB COc1ccccc1Nc1nc2nonc2n2nnnc12 5330285 SCEPYPZPDHLQKZ-UHFFFAOYSA-N 284.239 0.808 0 40 CCAB CCN(CC)C(=O)[C@H]1CN(C(C)=O)Cc2cn(C)nc21 19701335 VJVNYGCJSAYPNT-LBPRGKRZSA-N 278.356 0.734 0 40 CCAB CCOc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)O)cc1 15021523 QOSOPXPBMXWHEV-CMPLNLGQSA-N 279.292 0.745 0 40 CCAB COc1ccc(C=O)cc1OCC(=O)NC(N)=O 19514087 JTIJVHVLQUVDIS-UHFFFAOYSA-N 252.226 0.081 0 40 CCAB CC(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 7109989 IJPLBHQCQJUCQX-MRVPVSSYSA-N 265.265 0.983 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(Cc2ccncc2)C1 118888632 KZYUZQOKMGCPRD-LBPRGKRZSA-N 269.370 0.595 0 40 CCAB CN(C)c1nccc(N[C@@H]2CCCN(S(C)(=O)=O)C2)n1 77212746 DUAGCUXRWWOOHX-SNVBAGLBSA-N 299.400 0.379 0 40 CCAB O=C1CC[C@@H](NC(=O)CCc2ccccc2)C(=O)N1 89755619 NPBSJFHEKQLWIC-LLVKDONJSA-N 260.293 0.541 0 40 CCAB COc1cc(C(=O)N2CC[C@@H]3CN(C)CCO[C@@H]3C2)on1 1565544380 FZOBOFJWYDULFR-ZYHUDNBSSA-N 295.339 0.476 0 40 CCAB CCCCS(=O)(=O)N1CCCN([C@@H]2CCOC2)CC1 1565523477 QAJMITGJFDGLHD-CYBMUJFWSA-N 290.429 0.913 0 40 CCAB O=C(CC1CC1)N[C@H]1CCc2onc(CO)c2C1 2055731626 OVVHCWDHIBZDKC-VIFPVBQESA-N 250.298 0.941 0 40 CCAB COC(=O)[C@@](NC[C@H]1CCCO1)(NC(C)=O)C(F)(F)F 19848882 AEVAGMQDQDFUJV-PSASIEDQSA-N 298.261 0.323 0 40 CCAB CN(C)C(=O)[C@@]1(F)CCN(c2nccn3nccc23)C1 585383504 JCQGMOTZMBWUQF-CYBMUJFWSA-N 277.303 0.736 0 40 CCAB C[C@@]1(NC(=O)/C=C/c2cccnc2)CCS(=O)(=O)C1 30998333 FXXXSAPYUPLQCS-MUBLQREKSA-N 280.349 0.788 0 40 CCAB COc1ccccc1COC[C@@H](O)CN1CCN(C)CC1 40459147 KBDVDNDOEOVTAH-HNNXBMFYSA-N 294.395 0.820 0 40 CCAB CN(CC(N)=O)CC(=O)N1CC=C(c2ccccc2)CC1 51827146 CXXXMPBXOGSJSU-UHFFFAOYSA-N 287.363 0.719 0 40 CCAB O=C1N[C@](O)(c2ccccc2)[C@@](O)(c2ccccc2)N1 142089 YYTLDVQKMDUHFX-GJZGRUSLSA-N 270.288 0.990 0 40 CCAB CN1CCOCCOCCOCCN(C)C1=S 3897370 ZERWTZQUNZMGHN-UHFFFAOYSA-N 262.375 0.198 0 40 CCAB COC[C@@H](C)C(=O)N1CCN(C[C@H]2CCCCN2C)CC1 107281726 PBYVGFWACLTPJG-HUUCEWRRSA-N 297.443 0.897 0 40 CCAB CN(Cc1nc(-c2ccco2)no1)[C@H]1CCS(=O)(=O)C1 44072312 HBOZPLFBSJUVAO-VIFPVBQESA-N 297.336 0.949 0 40 CCAB Cn1cc(S(=O)(=O)N2CCOC(C)(C)C2)cn1 58049189 GWZLEOFZCSWYNX-UHFFFAOYSA-N 259.331 0.220 0 40 CCAB CC(C)CC(=O)N1CCC2(CC1)NC(=O)NC2=O 58309239 IKBMFRVDVWKTKT-UHFFFAOYSA-N 253.302 0.233 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@H](c3cc(O)n(C)n3)C2)n1 100677360 YMOJZVNWBLYQCS-SNVBAGLBSA-N 289.339 0.879 0 40 CCAB O=C1CN(NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)C(=O)N1 29023663 ZIFJULCBRXVPRW-NXEZZACHSA-N 277.255 0.512 0 40 CCAB CS(=O)(=O)NCCNC(=O)NC1CCCCCCC1 29339100 QFGYFBMKNHMNOT-UHFFFAOYSA-N 291.417 0.948 0 40 CCAB COCC(=O)Nc1ccc(OC)c(-n2cnnn2)c1 45961333 YCEWODNIWJSESP-UHFFFAOYSA-N 263.257 0.256 0 40 CCAB O=C(CC[C@@H]1NC(=O)NC1=O)NCCc1ccsc1 46366836 IOTXZUIHNXSCFG-VIFPVBQESA-N 281.337 0.395 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=O)C2CCC2)cc1 3517670 GMKKEKHTJLXVPG-UHFFFAOYSA-N 282.365 0.793 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)N(S(N)(=O)=O)CC2 49317328 OUXAVUJELPJQKE-KCJUWKMLSA-N 295.364 0.847 0 40 CCAB COc1c2c(cc3c1[C@@H](CN)N(C)CC3)OCO2 19370290 ODLCWRPXBNVZCY-SECBINFHSA-N 250.298 0.912 0 40 CCAB biogenic Cc1cnn(C[C@@H]2CN([C@@H]3CCOC3=O)CCO2)c1 71186393 JAAPQWGEHYHRRC-NWDGAFQWSA-N 265.313 0.208 0 40 CCAB COC(=O)[C@@](O)(NC(=O)OC(C)(C)C)C(F)(F)F 4594502 SHIDZFBWGGFCLD-QMMMGPOBSA-N 273.207 0.935 0 40 CCAB CCn1cc(C(=O)N2CC[C@](C)(C(=O)OC)C2)cn1 83843393 UYJZNUSYESAYIF-ZDUSSCGKSA-N 265.313 0.928 0 40 CCAB O=C(O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 4944994 SYGGMOZNASWJKR-UHFFFAOYSA-N 272.278 0.706 0 40 CCAB NC(=O)c1ccc[n+](Cc2cc(=O)n3ccsc3n2)c1 7717148 PFHZVEGPCVDEBG-UHFFFAOYSA-O 287.324 0.191 0 40 CCAB CCNC(=O)NC(=O)CNc1ccc(C(N)=O)c(F)c1 69391221 VTKWFLJEJHBNQT-UHFFFAOYSA-N 282.275 0.182 0 40 CCAB CN(CC(=O)NCC1CC1)CC1CCN(CCO)CC1 69628253 YALAYOREJXKDCM-UHFFFAOYSA-N 283.416 0.149 0 40 CCAB CCOC(=O)[C@H](C)Sc1ncc(OC)c(=O)[nH]1 8653783 NSJRDWWVLVISJP-LURJTMIESA-N 258.299 0.822 0 40 CCAB O=C(CN1CCC[C@H]1Cn1cccn1)NC1CCOCC1 69950215 CDCGNVRZHPDCGU-AWEZNQCLSA-N 292.383 0.643 0 40 CCAB CCN(CC)C(=O)c1cccnc1N1CCNCC1 19015141 LAONYVZIPXACSZ-UHFFFAOYSA-N 262.357 0.973 0 40 CCAB in-vitro CCN1CCC[C@H]1CNS(=O)(=O)[C@@H](C)COC 97165422 YQMSCPBIVBPPSB-QWRGUYRKSA-N 264.391 0.425 0 40 CCAB Cn1cc([C@H]2C[C@H]2C(=O)Nc2ccc(=O)n(C)c2)cn1 95956704 HITUDGKMIKVCQT-VXGBXAGGSA-N 272.308 0.861 0 40 CCAB O=C1CC[C@@H](NC(=O)[C@@H]2CCOc3ccccc32)C(=O)N1 89756033 BZSJINCJOALXIN-GHMZBOCLSA-N 288.303 0.474 0 40 CCAB CNC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NCC(C)C)C1 306124419 BPKAOIFNLFMHJF-OUAUKWLOSA-N 269.345 0.187 0 40 CCAB Cc1c(CNc2nc(N)nc3c2nc(C)n3C)cnn1C 72240959 FBVOJWXKMMUPAK-UHFFFAOYSA-N 286.343 0.908 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(CN)C(=O)O 218507138 WJUWMOHRWGGGEJ-OUCADQQQSA-N 297.376 0.925 0 40 CCAB Nc1nccc([C@H]2CCCN(C(=O)c3cnccn3)C2)n1 72363959 FMUWLGJPBIHXDC-JTQLQIEISA-N 284.323 0.869 0 40 CCAB CCc1ccc(-n2c(=O)[nH]cc(C(=O)O)c2=O)cc1 78401810 JTSZICFZNYMWQW-UHFFFAOYSA-N 260.249 0.786 0 40 CCAB O=C(NCCN1CCOCC1)OCC(F)(F)F 38342071 CVJFDMLDNLGGKB-UHFFFAOYSA-N 256.224 0.607 0 40 CCAB COCc1nc(N2CCOCC2)ncc1C(=O)OC 72265491 NUBUNHYIBLFZNP-UHFFFAOYSA-N 267.285 0.246 0 40 CCAB COc1ccc(S(=O)(=O)N(C)CC(=N)N)cc1 79785429 CAWALSRSHMQWDW-UHFFFAOYSA-N 257.315 0.252 0 40 CCAB CCN(CC)S(=O)(=O)NCc1c(C)noc1C 63199034 VZNSEZBEPBBKHU-UHFFFAOYSA-N 261.347 0.968 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@@]2(O)CCOC2)cc1C 178987880 SRQIOCUSEHGQPD-ZDUSSCGKSA-N 285.365 0.733 0 40 CCAB CN1CCO[C@@H](C(=O)N2CCCN3CCC[C@@H]3C2)C1 81306136 NKWYMAHCDKLDKM-CHWSQXEVSA-N 267.373 0.014 0 40 CCAB CN(C)Cc1cn2c(n1)CN(C(=O)[C@H]1CCCO1)CC2 96067954 BRNLVTAKZWQABA-GFCCVEGCSA-N 278.356 0.466 0 40 CCAB C[C@@H]1CN(C)[C@H](C)C[C@@H]1NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1 245338800 OOYKXOOZFXQUPT-MRLBHPIUSA-N 297.443 0.941 0 40 CCAB COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)nn1 245377575 MSHNXRAUPZEPFG-LDDIKCJXSA-N 271.276 0.797 0 40 CCAB COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccco1)C2 247884014 QYZDWXHXHZYSJD-SNVBAGLBSA-N 299.348 0.555 0 40 CCAB CC(=O)NC[C@@H]1CN([C@H]2CCCC[C@H]2O)CCO1 252485879 BHTDDLBZAFALAN-FRRDWIJNSA-N 256.346 0.127 0 40 CCAB CNc1ccc(C[C@@H]2COCCN(CCOC)C2)nn1 257343853 ZUQXWZQTKPWVAJ-LBPRGKRZSA-N 280.372 0.656 0 40 CCAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@](O)(CN(C)C)C1 257285520 PHOGCKXLALMWCV-HNNXBMFYSA-N 294.399 0.484 0 40 CCAB CC(C)(C)CN1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1 257233912 GRIFXFSSFVWIAT-VXGBXAGGSA-N 278.356 0.298 0 40 CCAB Cc1noc2ncnc(N3CC[C@H]4OCC(=O)N[C@H]4C3)c12 253394663 AKMZWQXMPUDNOY-DTWKUNHWSA-N 289.295 0.020 0 40 CCAB O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1cccs1 257317408 VJQCYFUIIRVROD-NQBHXWOUSA-N 296.392 0.702 0 40 CCAB CNC(=O)[C@H]1COC2(CN(C(=O)CCC(C)C)C2)CN1C 575405528 TXNGNRHWVZRXPI-GFCCVEGCSA-N 297.399 0.080 0 40 CCAB Cc1ccc2cc(CNC[C@@H](O)CO)c(O)nc2c1 585292645 MAELWJWRKOPXPB-GFCCVEGCSA-N 262.309 0.692 0 40 CCAB CO[C@@]1(CCC(N)=O)CCCN(C(=O)c2ocnc2C)C1 585278533 UHRYPPASYQZPMG-CQSZACIVSA-N 295.339 0.870 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2cccc(C)n2)CC1 70016685 QVKSSGIRVYERJZ-CYBMUJFWSA-N 277.368 0.919 0 40 CCAB C[C@H](NS(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 49334857 VKWIADCIMLBMCI-QMMMGPOBSA-N 277.367 0.700 0 40 CCAB C[C@H]1CN(S(=O)(=O)NCCc2cccnc2)C[C@H](C)O1 40496177 ORDLSSJUNAVRKT-RYUDHWBXSA-N 299.396 0.568 0 40 CCAB CC(C)c1noc(CCC(=O)NCCN2CCOCC2)n1 40513957 XRJQWEFYOVACKD-UHFFFAOYSA-N 296.371 0.574 0 40 CCAB O=C(NC[C@@H](O)c1ccccc1F)[C@@H]1CCCN1 95097964 ZJIJKWACGDUVJU-NWDGAFQWSA-N 252.289 0.727 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1COc2ccccc21 88374943 KHYHNCADMNEDRP-MNOVXSKESA-N 277.276 0.475 0 40 CCAB CCOC(=O)c1c(C)nn(S(=O)(=O)CC)c1C 12860153 OSLRVSVWWBCKAV-UHFFFAOYSA-N 260.315 0.874 0 40 CCAB CNC(=S)N1CCC(NC(=O)c2ccco2)CC1 13555864 LNKDUNABONUPSJ-UHFFFAOYSA-N 267.354 0.978 0 40 CCAB Cc1nn(C)cc1[C@@H](C)NS(=O)(=O)c1cnn(C)c1 19656194 GNTDRZBMPKFLNP-SECBINFHSA-N 283.357 0.502 0 40 CCAB Cc1nccc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1 1889098642 BUOISZDOEUASMU-NSHDSACASA-N 296.396 0.836 0 40 CCAB Cc1cc(C)n2nc(C(=O)NCCN(C)C)nc2n1 5450902 SDUSEMPASCPGNA-UHFFFAOYSA-N 262.317 0.033 0 40 CCAB CCOC(=O)CSc1nn2c(=O)c(C)nnc2s1 4347106 QUTPDDOSBLCXBH-UHFFFAOYSA-N 286.338 0.510 0 40 CCAB CC(=O)OCC(=O)NC[C@@H](c1ccco1)n1cccn1 575613738 KMARVEYNQFEVEL-NSHDSACASA-N 277.280 0.745 0 40 CCAB CC(C)CNC(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O 30343091 REWFVGVWPQTIIQ-CQSZACIVSA-N 293.323 0.819 0 40 CCAB Cc1oc(C)c(C(=O)NCCCNS(C)(=O)=O)c1C 31220002 QKNASNFBEJZTSH-UHFFFAOYSA-N 288.369 0.874 0 40 CCAB C[C@H]1CN(C(=O)CNC(=O)Cc2ccccc2)[C@@H](C)CO1 40499036 SZIBGCVJPVBUJC-STQMWFEESA-N 290.363 0.981 0 40 CCAB Cc1ncsc1C(=O)N[C@@H]1CCCCNC1=O 40533909 DYPYAZYRJBJKGQ-MRVPVSSYSA-N 253.327 0.850 0 40 CCAB CC(=O)c1cccc(OCC(=O)NCc2nncn2C)c1 40512102 AEYSZQPDVFLMCH-UHFFFAOYSA-N 288.307 0.713 0 40 CCAB Cc1csc(NC(=O)CCN2C(=O)CCC2=O)n1 21587219 APOGEJPIZIMVIA-UHFFFAOYSA-N 267.310 0.929 0 40 CCAB NC(=O)C[C@H](NC(=O)Nc1nncs1)C1CC1 79059758 OWRHXYVCJUHXMY-LURJTMIESA-N 255.303 0.314 0 40 CCAB CN(C)C(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1 24002670 SKZQGRGDXVGTHS-NSHDSACASA-N 275.308 0.606 0 40 CCAB CC1(C)O[C@@H]2O[C@@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 4247199 HDDAMQVWECBJLO-XWMFUOCPSA-N 274.269 0.468 0 40 CCAB CO[C@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](O)[C@H]1O 4896436 LGNQBGABKCQOCL-UZWSLXQKSA-N 284.333 0.653 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)NCc2ccccc2)CC1 25088149 OHJULTBXQGBKRV-UHFFFAOYSA-N 297.380 0.473 0 40 CCAB Cc1ccc(CC(=O)N2CCO[C@@H](C(=O)O)C2)cc1 43700935 OMXUPBLOPULRQB-GFCCVEGCSA-N 263.293 0.850 0 40 CCAB CCNc1nc(N(C)C)nc(-n2cnc(SC)n2)n1 25495497 IWHPYDJSGPBFIL-UHFFFAOYSA-N 280.361 0.672 0 40 CCAB Cc1cc(NC(=O)CN[C@H]2CCc3ncnn3C2)on1 75603417 NWXOSSNMDQTGGX-VIFPVBQESA-N 276.300 0.118 0 40 CCAB CN1CCN(C2CCN(CCN3CCCC3=O)CC2)C1=O 75604130 GSDRYTVMMOIIRW-UHFFFAOYSA-N 294.399 0.441 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)Cn2ccccc2=O)no1 76043433 JBUBVRAZJVCQRX-LLVKDONJSA-N 288.307 0.903 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1cccnc1 48236962 QRZBTZFCWFECFX-GFCCVEGCSA-N 297.380 0.164 0 40 CCAB Cc1c(O)c(=O)ccn1CCCC[C@H](N)C(=O)O 59081208 XREGTYIADDPJMA-VIFPVBQESA-N 254.286 0.445 0 40 CCAB in-vitro COC(=O)c1ccc(Cn2cnc3c(cnn3C)c2=O)cc1 3329460 KAPFYFVWQXOEHJ-UHFFFAOYSA-N 298.302 0.965 0 40 CCAB Cc1nn(CC(N)=O)c(=O)c2nn(-c3ccccc3)c(C)c12 36646275 ALQDLBZRHFZBMJ-UHFFFAOYSA-N 297.318 0.684 0 40 CCAB O=C(O)c1ccc(C(=O)NC[C@@H]2COCCO2)cc1 38063297 GGVVMVNVAIAQQZ-LLVKDONJSA-N 265.265 0.530 0 40 CCAB COCCOc1ccccc1CNS(C)(=O)=O 48841049 XRQIXDIPPINHIR-UHFFFAOYSA-N 259.327 0.761 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCCO2)o1 65412479 WYQOUPIJLZXPNB-MRVPVSSYSA-N 288.325 0.097 0 40 CCAB CC[C@@H]1CN(C(=O)CN2CCSC2=O)CCO1 65588453 GLNIWGCEGJXRGP-SECBINFHSA-N 258.343 0.793 0 40 CCAB O=C1CNC(=O)N1CCCn1cc(-n2cccc2)cn1 95442475 GVYJKMSFDGGNPB-UHFFFAOYSA-N 273.296 0.616 0 40 CCAB Cn1cc(NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)cn1 25308970 WOJIXNMLSPKLGZ-CYBMUJFWSA-N 297.322 0.829 0 40 CCAB C[C@H](O)[C@H]1NC(=S)N(Cc2ccccc2)C1=O 4834151 KVDJXZDCHLLMMB-WCBMZHEXSA-N 250.323 0.653 0 40 CCAB CCOC(=O)NC(=O)COC(=O)c1n[nH]c2ccccc12 5827032 KNMSALMULRKCDD-UHFFFAOYSA-N 291.263 0.992 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H]1Cn1cccn1)S(C)(=O)=O 71866534 SKOQLXFACVFFIR-GHMZBOCLSA-N 285.369 0.307 0 40 CCAB CCN1CCC[C@H]1CNC[C@H](O)COC[C@@H]1CCCO1 22877218 YRDKALRBQVJZKD-KKUMJFAQSA-N 286.416 0.617 0 40 CCAB CCOC(=O)CSCC(=O)NC(=O)NC(C)(C)C 7449933 GQHVUNKCMQRFLW-UHFFFAOYSA-N 276.358 0.907 0 40 CCAB CN1CCC[C@@H]1C(=O)N1CCCN(c2cccnn2)CC1 71871677 CZBBHKYGODLKSG-CYBMUJFWSA-N 289.383 0.610 0 40 CCAB CCN(C(=O)CC1(N)CCC1)[C@@H]1CCS(=O)(=O)C1 94294463 BQRUYPXHBKWIRW-SNVBAGLBSA-N 274.386 0.294 0 40 CCAB CC1(C)CCC[C@]2(C1)NC(=O)N(CC(=O)O)C2=O 82163868 CKNCQSUDJFYQAC-GFCCVEGCSA-N 254.286 0.962 0 40 CCAB C[C@@H](N)[C@@H]1CCCCN1S(=O)(=O)c1c[nH]cn1 70415116 CGGIUBVVINKHQE-BDAKNGLRSA-N 258.347 0.300 0 40 CCAB COC(=O)Cc1cc(O)n2nc(SC)nc2n1 18088307 HHJYPQNGYJCVFL-UHFFFAOYSA-N 254.271 0.267 0 40 CCAB Cc1cnn(CCN[C@@H](C)C(=O)NC[C@@H]2CCCO2)c1 69951329 XVNNPWRXONBWRW-STQMWFEESA-N 280.372 0.465 0 40 CCAB C1C[C@@H]2OCCN3[C@H]4CCC[C@@H]5OCCN([C@H](C1)N23)N54 19172084 XUMMZLWKAHEKDL-CRWXNKLISA-N 280.372 0.771 0 40 CCAB Cc1nc2n(n1)C[C@@H](NCC(=O)Nc1cc(C)on1)CC2 72268053 SUWVKCRXUYEFDP-JTQLQIEISA-N 290.327 0.426 0 40 CCAB C[C@@H](c1ccsc1)N1CCN(CC(N)=O)CC1 97142285 GUTBMUHZOQWLGG-JTQLQIEISA-N 253.371 0.912 0 40 CCAB COCCN1CCC(CNC(=O)c2cnc(C)cn2)CC1 89702231 RVTFLUDWRGXENY-UHFFFAOYSA-N 292.383 0.873 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(Cc3cccnc3)C2)C1=O 84597408 ZVZUDYGQDXXYSB-HNNXBMFYSA-N 288.351 0.986 0 40 CCAB O=C(NC1CCNCC1)c1cccc2c1OCCO2 36330504 UCTKJBLEUACPAV-UHFFFAOYSA-N 262.309 0.940 0 40 CCAB CS(=O)(=O)N1CCN(C[C@H]2CCCCO2)CC1 44874815 WMQVYWYWWDZHOO-LLVKDONJSA-N 262.375 0.133 0 40 CCAB CC(C)OC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 35053095 RPEJTYOCSHRQLA-SKWLPYGWSA-N 263.293 0.745 0 40 CCAB O=C(CN1C(=O)CC2(CCCC2)C1=O)NC[C@@H]1CCCO1 79491094 QEIPKOWQAZAPFR-NSHDSACASA-N 294.351 0.601 0 40 CCAB COc1ccc2nnc(CNC(=O)NC3CCCC3)n2n1 238813175 AURXESAAENTWOC-UHFFFAOYSA-N 290.327 0.875 0 40 CCAB CN1C[C@@H](C(=O)N[C@@H]2CCCc3c2cnn3C)CC1=O 47491171 AOYYPXHGNWWWNR-GXSJLCMTSA-N 276.340 0.392 0 40 CCAB COc1ccc(-c2ccc(=O)n(CC(N)=O)n2)c(F)c1 44889971 OXNJXGLSCOYZKC-UHFFFAOYSA-N 277.255 0.543 0 40 CCAB CN(CC1CC1)S(=O)(=O)NC[C@H]1CCN(C2CC2)C1 96427697 ZBDHDUJZHDHYGT-GFCCVEGCSA-N 287.429 0.647 0 40 CCAB Cn1c2c(ccc1=O)CCN(C(=O)Cc1ccccn1)CC2 96260676 BOAYPGMURCAQKJ-UHFFFAOYSA-N 297.358 0.950 0 40 CCAB CC(C)Cn1cc(N2C[C@@H](C(=O)O)CC2=O)cn1 96528895 NKPGGQBUFAOFDE-VIFPVBQESA-N 251.286 0.977 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(c2ncccc2F)C1 97103030 MFBTUVHWKAQATJ-VIFPVBQESA-N 273.333 0.739 0 40 CCAB CC[C@H]1CN(C(=O)C(C)(C)COC)CCN1C[C@H](C)O 330457173 OFBXYFYDHXENDW-STQMWFEESA-N 286.416 0.963 0 40 CCAB COC[C@H]1C(=O)NCC12CCN(Cc1cc(C)on1)CC2 96206908 XMWBPNNFFUABGY-ZDUSSCGKSA-N 293.367 0.958 0 40 CCAB CC1(C)CN(C(=O)c2cc[nH]n2)CCS1(=O)=O 96462367 HRHIJXKIWWSMKK-UHFFFAOYSA-N 257.315 0.059 0 40 CCAB COC[C@]1(C(=O)O)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O 242543290 JVLKTVVBKGMVGE-LOWVWBTDSA-N 284.333 0.914 0 40 CCAB CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)COC3CCCC3)C[C@@H]21 248039275 VGZILPOFLUHLKP-BPLDGKMQSA-N 296.411 0.981 0 40 CCAB O=C(CNC(=O)c1cc(O)ncn1)OCc1ccccc1 252496499 PJXSGMVXPGRUFS-UHFFFAOYSA-N 287.275 0.655 0 40 CCAB C[C@@H]1[C@@H](N2CN=C(NS(C)(=O)=O)NC2)CCC[C@H]1C 253571479 OZPLGMFKXGJMJB-VWYCJHECSA-N 288.417 0.537 0 40 CCAB C[C@H](CS)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)O 256066812 XHQGSVUFOOTQPA-BBBLOLIVSA-N 272.370 0.312 0 40 CCAB CN(C)C[C@]1(O)CCCN(C(=O)c2c[nH]cn2)CC1 257307181 SXNMWGFVFJFFND-ZDUSSCGKSA-N 266.345 0.329 0 40 CCAB Nc1cn(CC(F)(F)F)nc1C(=O)NC[C@H]1CCCO1 685936173 IUECHGYXURNMKE-SSDOTTSWSA-N 292.261 0.936 0 40 CCAB O=C(/C=C/c1ccco1)NC[C@@]1(OCCO)CCOC1 855405804 PYIMPZDFAHIZAG-XGACYXMMSA-N 281.308 0.577 0 40 CCAB Cn1c(=O)n(C)c2cc(NC(=O)C(C)(C)N)ccc21 76354182 VVNFPSYHDJWJAL-UHFFFAOYSA-N 262.313 0.553 0 40 CCAB NC(=O)CS(=O)(=O)Cc1c(F)cccc1Cl 58596829 BPPJGLRHJIZZRF-UHFFFAOYSA-N 265.693 0.879 0 40 CCAB O=C(NCCOc1cccc(F)c1)N1CCO[C@@H](CO)C1 78899168 GRLOHZNNMKMAFV-CYBMUJFWSA-N 298.314 0.607 0 40 CCAB CC(C)NC(=O)CN(C)[C@@H](C)C(=O)N1CCCCC1 98081437 JSYBDPKJLQDPKB-LBPRGKRZSA-N 269.389 0.844 0 40 CCAB COc1nn(C)cc1Nc1nc(F)nc2[nH]cnc12 584590472 UXSFMPMOTWVIGC-UHFFFAOYSA-N 263.236 0.978 0 40 CCAB COC(=O)CC1=C(C(=O)OC)/C(=C/Cl)NC1=O 4395927 GEJYAMIEIPBURJ-XQRVVYSFSA-N 259.645 0.229 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@@H](Oc2ncccn2)C1 575604997 JWMQUNKOLLJDSU-GFCCVEGCSA-N 292.339 0.772 0 40 CCAB CC(C)(C)NC(=O)NC(=O)COC(=O)C1CCC1 6639066 DOBOEYTYSFEHGV-UHFFFAOYSA-N 256.302 0.954 0 40 CCAB COC(=O)c1ccc(NCC(=O)NC(N)=O)cc1 15289981 VJSRWLOGUNUSEP-UHFFFAOYSA-N 251.242 0.080 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)CC3CCC3)C[C@@H]21 2037984381 ZAQWIQZIOHTWQC-STQMWFEESA-N 280.368 0.882 0 40 CCAB CC(=O)N1C[C@@H]2C[C@@H](Cc3nc(C)no3)O[C@@H]2C1 2055771489 CAHWAWFUHZIGGP-GARJFASQSA-N 251.286 0.556 0 40 CCAB COCCNC(=O)NCc1ccc(-c2ccnn2C)nc1 575619838 OPMYSBGXUIQIFL-UHFFFAOYSA-N 289.339 0.928 0 40 CCAB Nc1nccnc1C(=O)NC[C@H](O)c1ccc(F)cc1F 31306146 QFSNFHIYJQEZCM-JTQLQIEISA-N 294.261 0.800 0 40 CCAB COCC(=O)N1CCN(C(=O)c2ccc(C)o2)CC1 40542316 WLGAWRODVQYYRF-UHFFFAOYSA-N 266.297 0.519 0 40 CCAB CC(C)c1ccc(CCNC(=O)CN(C)CC(N)=O)cc1 51826957 GQTWOFPQLFOTFD-UHFFFAOYSA-N 291.395 0.886 0 40 CCAB CC[C@@H](C)NC(=O)c1ccc(S(=O)(=O)NC)o1 32633368 IWYWWHOPHHGGKJ-SSDOTTSWSA-N 260.315 0.716 0 40 CCAB CNC(=O)[C@H](C)NC(=O)CNC(=O)CCC1CCCC1 102336276 JRNAHFBTJQOCFT-JTQLQIEISA-N 283.372 0.324 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)Nc1nncs1 47498040 GDWCTXSYCRCFNH-SSDOTTSWSA-N 252.303 0.945 0 40 CCAB Cn1cccc1[C@@H]1NC(=O)[C@H](c2cccn2C)NC1=O 1584132 OXEWTIZRMDWLBU-RYUDHWBXSA-N 272.308 0.392 0 40 CCAB Cn1c(=O)c2nc(-c3ccccc3)oc2n(C)c1=O 1596684 YYLSMHZXCZRMRF-UHFFFAOYSA-N 257.249 0.892 0 40 CCAB Cc1cc(C)nc(N2CCC[C@@H](C(=O)NCCCO)C2)n1 79489550 NDFJLJMBMMINAQ-CYBMUJFWSA-N 292.383 0.808 0 40 CCAB CCO[C@@H]1C=C[C@@H](OC(C)=O)[C@H](COC(C)=O)O1 4537904 OSPOBRCWZOKNRC-WOPDTQHZSA-N 258.270 0.799 0 40 CCAB CCN1CC[C@@H](CNC(=O)N[C@H](C)c2nncn2C)C1 106567606 CBHSSNQDAAMVBS-MNOVXSKESA-N 280.376 0.517 0 40 CCAB O=C(CCOc1ccccc1F)N1CCN(CCO)CC1 35107158 BOPYUPPENWWHFI-UHFFFAOYSA-N 296.342 0.731 0 40 CCAB CN1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1 27931164 DDVNJJWBWQUPPH-UHFFFAOYSA-N 278.765 0.010 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNCCNc1ncccn1 58421749 FPKNIVRANCYZNX-UHFFFAOYSA-N 289.387 0.786 0 40 CCAB CC(C)[C@@H](CNC(=O)c1ccc(O)nn1)N(C)C 48355694 YJQQMAMBGRMEAW-SNVBAGLBSA-N 252.318 0.498 0 40 CCAB O=S(=O)(c1cccc2ncccc12)N1CCNCC1 36384894 SJFPWWYCPGONOM-UHFFFAOYSA-N 277.349 0.829 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@H]2CN(C(=O)NC3CCCC3)C[C@H]1O2 107263292 AUFIJNJOZIWQKD-YNEHKIRRSA-N 295.383 0.816 0 40 CCAB O=C(N[C@H](CO)[C@H](O)c1ccccc1)C(F)(F)F 60235424 LPJNCQSUGYGKMQ-RKDXNWHRSA-N 263.215 0.759 0 40 CCAB O=C1CCC2(CCN(C(=O)c3cncnc3)CC2)CN1 108527197 KGTUKAGJBXGCIQ-UHFFFAOYSA-N 274.324 0.609 0 40 CCAB CNC(=O)c1ccc(CN(C)[C@H]2CCOC2=O)cc1 29930887 DIJLACTVCMLDDB-LBPRGKRZSA-N 262.309 0.794 0 40 CCAB CCCCN(C)S(=O)(=O)N[C@@H](C(N)=O)c1ccccc1 46799030 DKAPGFGHTODHGD-GFCCVEGCSA-N 299.396 0.779 0 40 CCAB O=C(Cc1cn2ccsc2n1)N[C@H]1CCCCNC1=O 48607449 UDULVLQHQXQRIG-JTQLQIEISA-N 292.364 0.723 0 40 CCAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(N)=O)O2 64988410 USNMFVAFLGTPDR-NSHDSACASA-N 284.337 0.397 0 40 CCAB O=C(NCc1nnc2n1CCCCC2)NC[C@H]1CCCO1 65410761 CBYWJVBYSSMEKM-LLVKDONJSA-N 293.371 0.983 0 40 CCAB CC1(C)O[C@@H]2O[C@@H]([C@@H]3COC(C)(C)O3)[C@H](O)[C@@H]2O1 5455031 KEJGAYKWRDILTF-WYCDGMCDSA-N 260.286 0.375 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCN[C@@H](C)C1 88059734 RASCCALYMFCEEK-QMMMGPOBSA-N 272.374 0.019 0 40 CCAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCOCC1 15420819 RKJKZRPNVFRJDI-UHFFFAOYSA-N 287.319 0.715 0 40 CCAB Cc1cnn(C[C@H]2CCCN2CC(=O)N2CCNC2=O)c1 70040488 SGZNYVJYMMTTNS-GFCCVEGCSA-N 291.355 0.208 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2c[nH]c3ncccc23)C[C@@H](C)N1 70076817 QFUJJVBYCWBBSY-AOOOYVTPSA-N 294.380 0.934 0 40 CCAB Cc1cnn(CCN[C@@H](C)C(=O)N2CCCC2)c1 69770181 BWKHLRRCHITBMR-LBPRGKRZSA-N 250.346 0.792 0 40 CCAB C[C@@H](NC(=O)C1CCC1)C(=O)NCCCn1cccn1 71874800 DEGWMERCTUSKOU-LLVKDONJSA-N 278.356 0.694 0 40 CCAB C[C@H](NCCCS(=O)(=O)N(C)C)[C@@H](C)n1cccn1 71882071 KPWMLSADVVEVNU-NWDGAFQWSA-N 288.417 0.704 0 40 CCAB COc1cccc(CN[C@H]2CCS(=O)(=O)C2)c1OC 19900377 GIXRPIHVGZBYFJ-NSHDSACASA-N 285.365 0.981 0 40 CCAB CC[C@@H](C(=O)N(C)Cc1cnc(N(C)C)nc1)N(C)C 96500316 VODPGHPTMKBFOO-LBPRGKRZSA-N 279.388 0.841 0 40 CCAB O=C1NCS(=O)(=O)c2cc(Br)ccc21 217757238 JXXRRXKMTXVLER-UHFFFAOYSA-N 276.111 0.924 0 40 CCAB O=C(CCn1cnnn1)NCc1cnn2ccccc12 72165137 WVFPASBQCXYZRX-UHFFFAOYSA-N 271.284 0.027 0 40 CCAB Cc1nn(C)c(C)c1CCNC(=O)N1CCC(CO)CC1 84012154 JBLGRHRUIMZKNI-UHFFFAOYSA-N 294.399 0.993 0 40 CCAB C[C@@H]1COCCN1C(=O)NCc1nnc2ccccn12 89941371 JPQBSZCEMCOJJS-SNVBAGLBSA-N 275.312 0.660 0 40 CCAB COCCNC(=O)N[C@H]1CC(=O)N(Cc2ccccc2)C1 78550629 QWEGCKZHMXAWMZ-ZDUSSCGKSA-N 291.351 0.733 0 40 CCAB Cn1ccc(C(=O)N2CCO[C@@H](c3ccccn3)C2)cc1=O 72386106 RDGHWSHYBPGEAK-CQSZACIVSA-N 299.330 0.994 0 40 CCAB NCC(=O)N1CCC[C@H](NC(=O)OCc2ccccc2)C1 79412214 BVKASJPHTCFXRC-ZDUSSCGKSA-N 291.351 0.863 0 40 CCAB C[C@@H]1CN(CCCN2CCCCC2)CCN1CCO 189246144 ICDJMEOIATZISX-OAHLLOKOSA-N 269.433 0.861 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)CO 218417838 YSYPYTMKEPOEGV-AVGNSLFASA-N 269.366 0.585 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2ccsc2)CCO1 72379834 PGVVKIBOLUIQON-NSHDSACASA-N 254.311 0.465 0 40 CCAB COC(=O)CNC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)o1 72241098 UWALFVLXWGOANZ-NSHDSACASA-N 294.307 0.368 0 40 CCAB NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1cnccn1 72388619 XFDQVYYIJDFSMH-SNVBAGLBSA-N 286.295 0.276 0 40 CCAB CCOCC(=O)NCCN1CCc2ccccc2C1=O 190153125 XMSQWQVNHBMOPY-UHFFFAOYSA-N 276.336 0.838 0 40 CCAB Cc1cccn2c(O)c(C(=O)NC3CC3)c(=O)nc12 226821781 GVYXZFLEJXRFJF-UHFFFAOYSA-N 259.265 0.601 0 40 CCAB CS(=O)(=O)NC[C@]12COC[C@H]1CN(CC1CCC1)C2 96108345 ORPZTIKUHCOTIV-OLZOCXBDSA-N 288.413 0.284 0 40 CCAB COc1ccc(C2=N[C@]3(CCCNC3)NC2=O)cc1 96516422 UGCXIOYOCHJHGP-CQSZACIVSA-N 259.309 0.694 0 40 CCAB CCS(=O)(=O)NC[C@H]1CCC[C@]2(CCNC2)O1 96208348 JTYSJMCYIFMHJC-GHMZBOCLSA-N 262.375 0.227 0 40 CCAB O=C(Nc1ccc(F)c(F)c1F)N(CCO)CCO 96485752 FMWRZXCCNOYBMM-UHFFFAOYSA-N 278.230 0.922 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1noc(-c2ccc[nH]c2=O)n1 96125555 VHLNBDNCZIAPMA-QMMMGPOBSA-N 290.279 0.334 0 40 CCAB CS(=O)(=O)N1C[C@@H]2C[C@]2(NC(=O)c2ccco2)C1 96248949 KGIQZECTFZOBNS-KWQFWETISA-N 270.310 0.043 0 40 CCAB CCN(CC)C(=O)CN1CCO[C@@H](c2cccc(N)n2)C1 257239641 HQFGFUDSSOBTLQ-CYBMUJFWSA-N 292.383 0.906 0 40 CCAB CC(=O)N1C[C@@H]2CN(C3COC3)CCN2C(C)(C)C1 253401483 NAJUDENWGAVZQN-LBPRGKRZSA-N 267.373 0.012 0 40 CCAB biogenic,in-vitro Cn1cnc(S(=O)(=O)N2CCC[C@@H](c3cnco3)C2)c1 257230268 GBNINIYBSVLDJY-SNVBAGLBSA-N 296.352 0.976 0 40 CCAB CCc1nc(C)c(CN2CCO[C@@](C)(C(N)=O)C2)[nH]1 257274342 NKPWKDAOCYUZLI-CYBMUJFWSA-N 266.345 0.357 0 40 CCAB Nc1cccc([C@@H]2CN(C(=O)C3(N)CCCC3)CCO2)n1 257253605 JZOUDNSXDMXNKL-LBPRGKRZSA-N 290.367 0.835 0 40 CCAB CO[C@H]1CN(C(=O)c2cccnc2O)C[C@@]12CCCO2 257227316 FOSAEBSHMIWOPT-FZMZJTMJSA-N 278.308 0.807 0 40 CCAB CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccncn2)[C@H]1O 257211479 BZADZHUGAPHSML-JHJVBQTASA-N 279.340 0.867 0 40 CCAB COc1ccc(F)cc1C(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O 585285942 GEELZJDSTMGIRK-WZRBSPASSA-N 299.298 0.027 0 40 CCAB COC[C@@](C)(O)CNC(=O)COc1ccccc1C 70643864 PISXOAZPHNTKHO-AWEZNQCLSA-N 267.325 0.887 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)Nc1ccc(F)cc1F 33026931 SFQVJHYVSLHIGV-SECBINFHSA-N 283.234 0.892 0 40 CCAB CSC[C@](C)(O)CNC(=O)NC1CCOCC1 172556490 YJIRZMMAPSQBEI-LLVKDONJSA-N 262.375 0.579 0 40 CCAB O=C(C[C@H]1CCCO1)NCc1ccc(-n2cncn2)nc1 46988286 XOYLPIYNMUNWBE-GFCCVEGCSA-N 287.323 0.848 0 40 CCAB COC(=O)NCC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O 48914733 JUHIHMIUYHWUDO-UHFFFAOYSA-N 293.201 0.688 0 40 CCAB COC(=O)C[C@@H]1CSCCN1Cc1cnn(C)c1 95966693 LESQAGYYXCOJKC-LLVKDONJSA-N 269.370 0.901 0 40 CCAB CCOc1ccc(N2C[C@@H](NC(N)=O)CC2=O)cc1 5192970 WNZFVZNIGGDSON-VIFPVBQESA-N 263.297 0.859 0 40 CCAB CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N1O[C@@]13C(=O)O2 5963969 IBWARBOFSUICEE-SLHBNPHZSA-N 259.283 0.005 0 40 CCAB COc1cccc(OC)c1C(=O)N1CCN(C=O)CC1 13632293 CHYXVDJGLHYBQI-UHFFFAOYSA-N 278.308 0.618 0 40 CCAB Cc1cc(C)n(CCC(=O)N2CC=C(C(=O)O)C2)n1 19573811 GRXYWMUATXEMFY-UHFFFAOYSA-N 263.297 0.743 0 40 CCAB CC(C)Cn1c(N)c(-c2csc(N)n2)c(=O)n(C)c1=O 5109729 GQZHIJQUPSMFHN-UHFFFAOYSA-N 295.368 0.491 0 40 CCAB Cc1nnc(N2CC(NC(=O)c3cnccn3)C2)s1 1888844326 GVZBWVGWJKPLEM-UHFFFAOYSA-N 276.325 0.255 0 40 CCAB O=C(C1CC=CC1)N1CCO[C@@]2(CCCNC2)C1 96049045 OSUHCVWIMBAPOR-CQSZACIVSA-N 250.342 0.934 0 40 CCAB COC[C@H](C)NC(=O)C(=O)Nc1ccc(Cl)cn1 9909808 RZNJSABGAGYYBN-ZETCQYMHSA-N 271.704 0.825 0 40 CCAB O=C(N[C@H]1CCc2onc(CO)c2C1)C1CCC1 2055729771 IWHHXVMHXXMTBI-VIFPVBQESA-N 250.298 0.941 0 40 CCAB O=C(C1CC1)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1 2055771851 FDKLIEKJMMYNQE-AAEUAGOBSA-N 271.320 0.913 0 40 CCAB CC(=O)N(C)[C@H]1CCN(c2c(C)c(C)nc3ncnn23)C1 1062863870 BVIUBGOMMAFTHV-LBPRGKRZSA-N 288.355 0.798 0 40 CCAB CC(=O)N[C@H](C)C(=O)Nc1cccc(NS(C)(=O)=O)c1 31133793 WKNDLCMJXWJOBW-MRVPVSSYSA-N 299.352 0.521 0 40 CCAB COC(=O)c1cnc(O)c(I)c1O 40564653 UVMXGUNKQKCMHM-UHFFFAOYSA-N 295.032 0.884 0 40 CCAB CS(=O)(=O)c1nc2ccccc2n1CC(=O)NC1CC1 21577384 USWYFSHZWRLCRH-UHFFFAOYSA-N 293.348 0.718 0 40 CCAB Cc1csc(=O)n1CCC(=O)NC[C@@H]1CCOC1 41370977 NBWZJUGCYVMXTA-JTQLQIEISA-N 270.354 0.761 0 40 CCAB Cc1cccc(-c2nnc(SCC(N)=O)n2N)c1 531576 PHPJVBYFTPEAIE-UHFFFAOYSA-N 263.326 0.545 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)C1CC1 37588829 GGLXLTSBIJFLAK-UHFFFAOYSA-N 265.313 0.655 0 40 CCAB CN1C(=O)N(C)[C@H]2NC(=O)N(C3CCCCC3)[C@@H]21 129073 JOOPIYAUHZWKQT-ZJUUUORDSA-N 252.318 0.994 0 40 CCAB CC(=O)[C@H](C)NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 9193559 HWXRRSVDKBOYBJ-IUCAKERBSA-N 288.303 0.765 0 40 CCAB Cc1cc2[nH]c(CCN3CCCCC3=O)cc(=O)n2n1 23506995 BKQZQXCNPJUOHG-UHFFFAOYSA-N 274.324 0.886 0 40 CCAB O=C(NCc1ccoc1)N[C@H]1CCS(=O)(=O)C1 42871286 ZCNWZMLWIZNOKT-VIFPVBQESA-N 258.299 0.266 0 40 CCAB O=CN[C@@H](CC(=O)OCc1ccccc1)C(=O)O 2556592 ZPCUHIBUEFGPCP-JTQLQIEISA-N 251.238 0.319 0 40 CCAB Cc1cc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)n(C)n1 43432936 VQBDDWOMUGJKTA-SECBINFHSA-N 286.357 0.285 0 40 CCAB CCN(C[C@H]1CCOC1)S(=O)(=O)c1cnn(C)c1 48253122 FJPWDWXOYIHZMN-SNVBAGLBSA-N 273.358 0.467 0 40 CCAB O=C(O)CCN1CCN(Cc2cn3ccccc3n2)CC1 35687339 ADAVFQLFWACDOH-UHFFFAOYSA-N 288.351 0.927 0 40 CCAB C[C@H](NS(=O)(=O)c1cccc(F)c1F)C(N)=O 58280571 CMKSSCVIYNWOEC-YFKPBYRVSA-N 264.253 0.117 0 40 CCAB CC(C)OCCCN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 101037548 BLTYHKOYVOKCHR-OZTPJHRESA-N 295.335 0.668 0 40 CCAB CCN1CCOC(=O)[C@H]1CC(=O)NCc1ccccc1 54670563 XFFUZTVVSJBHAO-CYBMUJFWSA-N 276.336 0.940 0 40 CCAB COC(=O)/C=C\C(=O)N[C@@H](O)C(Cl)(Cl)Cl 104323302 DPHHDAOPRCIKPL-GFNSNHMOSA-N 276.503 0.520 0 40 CCAB Cc1ccc(CNC(=O)CN2CCC(C(N)=O)CC2)cc1 2643574 GXRWXOLSVJGOJA-UHFFFAOYSA-N 289.379 0.809 0 40 CCAB Cc1nc(C(=O)N(C)CC(N)=O)nn1-c1ccc(F)cc1 60565056 FAVMCVKJZZXLRI-UHFFFAOYSA-N 291.286 0.272 0 40 CCAB C[C@H]1CCCN(CCNC(=O)[C@@H](C)n2cncn2)C1 46880524 XPHIHSRGOBNVIZ-NWDGAFQWSA-N 265.361 0.687 0 40 CCAB O=C(Nc1nc2c(s1)CCCC2)[C@H]1C[C@H](O)CN1 49559567 YLUYHNPUEMBZIG-IONNQARKSA-N 267.354 0.683 0 40 CCAB CCOC(=O)CNC(=O)CSc1nc2ncccc2[nH]1 6564637 MPMZJAGQHFFEKD-UHFFFAOYSA-N 294.336 0.729 0 40 CCAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1cccs1 7533692 YQLFDWDDPWHWLB-LURJTMIESA-N 256.283 0.749 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)CCCn2cccn2)CC1 70006350 QIZFLDWBLWCMCR-AWEZNQCLSA-N 294.399 0.578 0 40 CCAB CC[C@H](O)CN1CCN(C[C@@H]2CCCCN2C)CC1 71909514 JQHOFQDMKZKVLL-GJZGRUSLSA-N 269.433 0.859 0 40 CCAB CC[C@@H](C)[C@H](NS(=O)(=O)c1cccnc1)C(N)=O 72002418 GUEFQJYKZGJCRI-SCZZXKLOSA-N 271.342 0.260 0 40 CCAB COC(=O)C1CCN(C(=O)CN(C)CC(F)(F)F)CC1 69870237 VQEXUQLCOLOBIM-UHFFFAOYSA-N 296.289 0.892 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2sc(N(C)C)nc2C)CCO1 97081638 GNXOHCGIODGMAM-JTQLQIEISA-N 298.412 0.464 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(N)=O)[C@H](C(=O)O)C1 72266693 IJCLGVSZIBNYEK-ZETCQYMHSA-N 273.289 0.071 0 40 CCAB in-vitro C[C@H](CC(=O)N1CC[C@@]2(C1)NC(=O)NC2=O)C(C)(C)C 72290618 AYJWNYVVDQIWOV-OTYXRUKQSA-N 281.356 0.869 0 40 CCAB COC(COCCNC(=O)[C@H]1OCC[C@@H]1C)OC 97105629 KJKUEKVKUQKCEQ-ONGXEEELSA-N 261.318 0.163 0 40 CCAB O=C(Cn1cccn1)N1CCC[C@H](Oc2cccnn2)C1 225455256 MMCCAAQKSCFENR-LBPRGKRZSA-N 287.323 0.743 0 40 CCAB NCC(=O)N1CCC(NC(=O)OCc2ccccc2)CC1 79412219 VZBUISWPKRGQRO-UHFFFAOYSA-N 291.351 0.863 0 40 CCAB Cc1nccn1-c1ccc(NC(=O)[C@H]2CC(=O)N(C)C2)cn1 72406117 ONARUXGRFYUOTM-NSHDSACASA-N 299.334 0.993 0 40 CCAB N[C@@H](CC[C@@H](N)C(=O)O)C(=O)OCc1ccccc1 77866622 VSJVTIUBGGZOSC-MNOVXSKESA-N 266.297 0.249 0 40 CCAB O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1CCn1cncn1 261588712 KHQBXIZPAPAXHU-UTUOFQBUSA-N 264.329 0.996 0 40 CCAB COc1ccc(CC(=O)NCC(C)(C)C(N)=O)cc1 77819366 CPPQWAQHZSPYRX-UHFFFAOYSA-N 264.325 0.865 0 40 CCAB CC(=O)N1CC[C@@]1(CCCc1cnccn1)C(=O)O 72344363 FJNKHRCSZBJYOX-ZDUSSCGKSA-N 263.297 0.875 0 40 CCAB CS(=O)(=O)N1CCO[C@@H](c2n[nH]c3ncccc23)C1 72380981 VTALXQJLENGHJD-SECBINFHSA-N 282.325 0.291 0 40 CCAB Cn1cccc1[C@@H](O)CCNS(=O)(=O)c1cccnc1 217940806 SCKANZMITPTLCO-ZDUSSCGKSA-N 295.364 0.822 0 40 CCAB CC1(C)O[C@@H](CO)[C@@H]([C@@H]2OC(C)(C)O[C@H]2CO)O1 86026356 FLXVQAMRSMZNMN-AATLWQCWSA-N 262.302 0.011 0 40 CCAB Cn1cc(C(=O)NCCSc2ncn[nH]2)cn1 225888091 ASQTWMXZRYIFEI-UHFFFAOYSA-N 252.303 0.060 0 40 CCAB Cc1nnc([C@H]2CC[C@@H]3[C@@H](CCN3S(C)(=O)=O)O2)o1 96065536 WSOFDXYIDCKJAN-OPRDCNLKSA-N 287.341 0.632 0 40 CCAB CN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)CC1CC1 257289114 PXAIUBHUJCROON-OAHLLOKOSA-N 290.367 0.676 0 40 CCAB Cc1cc(O)nc([C@H]2CN(c3ncccn3)CCO2)n1 257238735 HMHKLCRAYSAWQM-SNVBAGLBSA-N 273.296 0.859 0 40 CCAB Cn1ccnc1C(=O)N1CC[C@](O)(CN2CCCC2)C1 257233969 GRNUCASUZSVONU-AWEZNQCLSA-N 278.356 0.093 0 40 CCAB CCCNC(=O)NC(=O)COC(=O)c1ccc(C)n1C 31645391 FHYHWLVKCPCCPL-UHFFFAOYSA-N 281.312 0.726 0 40 CCAB C[C@@H]1C[C@@H](N2CCC[C@@H]2Cn2cncn2)C(=O)O1 69600868 KMOFNNJZGYOJNH-GMTAPVOTSA-N 250.302 0.447 0 40 CCAB O=C1CC[C@@H](C(=O)NCc2nncn2-c2ccccc2)CN1 48115807 ZAEBOKDNRDLGCF-LLVKDONJSA-N 299.334 0.410 0 40 CCAB CN(C(=O)Nc1cnn(CCN2CCOCC2)c1)C1CC1 78988621 BOBVYBJGFQMXLU-UHFFFAOYSA-N 293.371 0.841 0 40 CCAB Cc1ccccc1OCC(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468935 RNERBWLWCSSCBW-FRRDWIJNSA-N 279.336 0.622 0 40 CCAB COCC(=O)NCC1CCN(C(=O)N(C)C)CC1 1888864371 XXTYTWXARSGPAE-UHFFFAOYSA-N 257.334 0.143 0 40 CCAB CCCCOCCOCCOCCOCCO 5514177 MXVMODFDROLTFD-UHFFFAOYSA-N 250.335 0.845 0 40 CCAB COc1ccc(CN2CC[C@@H](NCCO)[C@H](O)C2)cc1 12146514 ZPIPMJXIBNIAHQ-HUUCEWRRSA-N 280.368 0.212 0 40 CCAB CC(C)Nc1ccc(S(N)(=O)=O)cc1C(=O)O 13276570 GPHXYAUIVSGNOT-UHFFFAOYSA-N 258.299 0.853 0 40 CCAB Cn1cccc1-c1noc(CNC(=O)[C@H]2CCCO2)n1 245053651 PEQZNAMIIWEDRI-SNVBAGLBSA-N 276.296 0.870 0 40 CCAB CNC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCCO2 5988922 PVYVSJQFBHPNFY-UHFFFAOYSA-N 294.263 0.070 0 40 CCAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1CC1 6467767 HQKRVIMDNWKTRM-VIFPVBQESA-N 268.338 0.632 0 40 CCAB N=C(O)[C@@]1(O)CCCN(CC(=O)NCC(F)(F)F)C1 330364995 BYZCWXKZVWXRCT-SECBINFHSA-N 283.250 0.027 0 40 CCAB C[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1ccc(N)cc1 1596755 FCGKZYCWYCLLQN-UWVGGRQHSA-N 288.369 0.021 0 40 CCAB Cc1nnc(CN2CCN(Cc3cnn(C)c3)[C@@H](C)C2)o1 2298032362 MFFKFRJIVQBDRC-NSHDSACASA-N 290.371 0.818 0 40 CCAB COC(=O)C1=NO[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 100165841 ORKAAUQOTCPXKD-PSASIEDQSA-N 292.222 0.243 0 40 CCAB NC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCO2 20182669 XEQSPPBABPVBBR-VIFPVBQESA-N 284.337 0.527 0 40 CCAB CNC(=O)NC(=O)[C@H](C)Nc1ccc(OC)cc1OC 20301360 NSRBRVDXCLAERO-QMMMGPOBSA-N 281.312 0.960 0 40 CCAB CC(=O)NCCNC(=O)Nc1cccnc1N1CCCC1 40540869 FSSQYVNHKOZNPM-UHFFFAOYSA-N 291.355 0.939 0 40 CCAB CN1CCc2c(sc3nc(NN)nc(NN)c23)C1 20813746 UEVVUXFWCFXILP-UHFFFAOYSA-N 265.346 0.250 0 40 CCAB C[C@@H](O)CNc1c(NCc2ccncc2)c(=O)c1=O 101699117 RIOLUDKBFYQSDG-MRVPVSSYSA-N 261.281 0.082 0 40 CCAB CS(=O)(=O)NCCNC(=O)NCc1ccccc1 32754965 OCBLVERQKJVUBY-UHFFFAOYSA-N 271.342 0.035 0 40 CCAB O=C(NC1CCN(C(=O)C2CC2)CC1)[C@H]1CCCO1 32908669 GIIKZOBLYQQAJM-GFCCVEGCSA-N 266.341 0.683 0 40 CCAB CCOC(=O)CN1CCN(Cc2cc(C)on2)CC1 53134866 OVHOBTLJHVLHAE-UHFFFAOYSA-N 267.329 0.664 0 40 CCAB Cn1cc(Br)cc1C(=O)NCC(=O)O 22157559 JJHAJVFNZFURSB-UHFFFAOYSA-N 261.075 0.602 0 40 CCAB CC(C)CN1CC(=O)N2CCC[C@@H](C)N2C(=O)C1 1579211 VUBLPJLURZRNKQ-LLVKDONJSA-N 253.346 0.713 0 40 CCAB COc1ccc(NC(=O)NC[C@H](C)N2CCOCC2)cn1 48018625 ZWITVJLATIUQDU-NSHDSACASA-N 294.355 0.932 0 40 CCAB O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccncc1 3900202 ZJIJZZVOWVCKJT-BKUVIOGVSA-N 283.287 0.534 0 40 CCAB CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1 7689602 JCTCPMHGWVLGKG-JTQLQIEISA-N 270.354 0.798 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccccc1 100352379 GEAYZTAPOCDGTJ-CYDGBPFRSA-N 273.288 0.957 0 40 CCAB CC[C@H](C)c1cc(C(=O)NC(C)(CO)CO)on1 97373254 RBGHJDGCUDKLTG-QMMMGPOBSA-N 256.302 0.661 0 40 CCAB Cn1nc([C@@H]2CCCN(S(C)(=O)=O)C2)cc1O 100710839 XYONQSBRILWLPN-MRVPVSSYSA-N 259.331 0.265 0 40 CCAB O[C@@]12C[C@H]([C@@H]3CO[C@@H]1O3)n1c(nc3ccccc31)N2 100953089 QGHPNPRMVWMCGJ-XZUYRWCXSA-N 259.265 0.837 0 40 CCAB O=C(CCN1C(=O)CCC1=O)NC1CCCCC1 11637731 BAFRRUPGUYJVKG-UHFFFAOYSA-N 252.314 0.974 0 40 CCAB O=C(Cn1cncn1)NCc1cc(F)ccc1F 12956452 YYBHHWHKJLLPPJ-UHFFFAOYSA-N 252.224 0.873 0 40 CCAB CN(C)C[C@@H](O)CN(C)S(=O)(=O)Cc1ccccc1 95459876 AMLSHCZHZLFAPZ-CYBMUJFWSA-N 286.397 0.371 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1ccnc(Cl)c1 13719761 QYNIIOLVSWKWSB-UHFFFAOYSA-N 284.747 0.741 0 40 CCAB CN(C(=O)NCc1ccoc1)[C@@H]1CCS(=O)(=O)C1 65443967 JYJHJOCQGDHKHD-SNVBAGLBSA-N 272.326 0.608 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Sc1ncccn1 6649716 FOIBWPOZNVKNKI-ZETCQYMHSA-N 254.315 0.803 0 40 CCAB CCN(CC)c1nc(=NN)nc(N(CC)CC)[nH]1 5650290 IRQOBYXMACIFKD-UHFFFAOYSA-N 253.354 0.272 0 40 CCAB in-man NC(=O)c1ccccc1NC(=O)CN1CCOCC1 19799506 NOCXCVRBIMZTLH-UHFFFAOYSA-N 263.297 0.056 0 40 CCAB COc1cccc2c1OC[C@H](NC(=O)NCCC(N)=O)C2 71796303 RHKBRZPQUABZIM-SNVBAGLBSA-N 293.323 0.173 0 40 CCAB CC(C)c1noc(OCC(=O)NC[C@H]2CCCO2)n1 70039652 LZAKETJLEIBBBL-SECBINFHSA-N 269.301 0.867 0 40 CCAB O=C(O)CCNC1CCN(C(=O)c2ccoc2)CC1 69592513 VRACOTHWOOBSFN-UHFFFAOYSA-N 266.297 0.949 0 40 CCAB CCOC(=O)[C@@H](CC)N1CCC[C@H](NS(C)(=O)=O)C1 71924073 PKPWHCLIEOGMMQ-WDEREUQCSA-N 292.401 0.342 0 40 CCAB C[C@H](Cn1cncn1)NC(=O)NCCN(C)C1CCCC1 72274062 ZCWDBTCPUQKITR-GFCCVEGCSA-N 294.403 0.840 0 40 CCAB C[C@@H](C(=O)NCC(F)(F)F)N(C)Cc1cnccn1 89478463 CNMIOFUHAZIUFF-QMMMGPOBSA-N 276.262 0.975 0 40 CCAB Cc1ccccc1[C@H]1C[C@H]1C(=O)NCc1n[nH]c(=O)[nH]1 75093068 KQXOUOVVRZAVEC-GHMZBOCLSA-N 272.308 0.826 0 40 CCAB Cc1cc(C)c(CNC(=O)NC[C@@H]2COCCO2)c(=O)[nH]1 75121180 RJJDCTMMRFOUMT-LLVKDONJSA-N 295.339 0.206 0 40 CCAB Cc1cnc(CNS(=O)(=O)CC[C@@H]2CCCO2)o1 89702347 JGKTXDXFRSRUIF-JTQLQIEISA-N 274.342 0.972 0 40 CCAB C[C@H](NC[C@H](O)Cn1cccn1)[C@@H](C)n1cccn1 75606686 MGBBMEWKIUOFDB-XQQFMLRXSA-N 263.345 0.680 0 40 CCAB COc1cc(OC)c([C@@H]2C[C@]2(N)C(=O)O)c(OC)c1 62712895 FEXGOERMPRYSLR-ISVAXAHUSA-N 267.281 0.982 0 40 CCAB O=C1OCCN1[C@H]1CCN(c2ncnc3c2CCC3)C1 853808567 HRJVIVJXIUDELW-JTQLQIEISA-N 274.324 0.996 0 40 CCAB Nc1ccc(Sc2nncn2N)c(C(=O)O)c1 70462455 WAIDMVQWWGZMSZ-UHFFFAOYSA-N 251.271 0.424 0 40 CCAB COC[C@@]1(CN)C[C@@H]1S(=O)(=O)c1ccccc1 217978311 NWFHAWKLBKPZNX-RYUDHWBXSA-N 255.339 0.824 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(N)C(=O)O)cc1 217992235 MENMMGLXEVONCU-GXSJLCMTSA-N 255.295 0.323 0 40 CCAB CCn1cc(C(=O)NCC2(O)CCSCC2)cn1 75120508 VFXRMUWKFWAXQW-UHFFFAOYSA-N 269.370 0.891 0 40 CCAB CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)CN)C1 79409014 IZOVLSAQCPIUGA-VIFPVBQESA-N 257.334 0.413 0 40 CCAB COC(=O)CC1CCN(c2ccc3nnnn3n2)CC1 48837362 RJQAFSMTYGYTGV-UHFFFAOYSA-N 276.300 0.299 0 40 CCAB COc1ccc(C(=O)NCCC(=O)NCCC(=O)O)cc1 41157348 WQNNUCMDUMHOHJ-UHFFFAOYSA-N 294.307 0.406 0 40 CCAB CNC(=O)Cn1cc(COc2cccc(C)c2)nn1 227160321 JZKLTUSVPSCBNF-UHFFFAOYSA-N 260.297 0.912 0 40 CCAB CCNC(=O)[C@@H]1CC(c2cnc(NC(C)C)nc2)=NO1 226080742 OBWBPWFZCWFJNA-NSHDSACASA-N 277.328 0.926 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@@H]1c1ccncn1 257218772 DEJDZJSKGGSTQI-GFCCVEGCSA-N 298.368 0.191 0 40 CCAB Cc1ncoc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257299994 RSLVBRGHEZCNHX-CABZTGNLSA-N 252.270 0.349 0 40 CCAB NCCC(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 257210377 BUJRBEWFEVDGNF-VXGBXAGGSA-N 268.288 0.125 0 40 CCAB CCN(CC)C(=O)CN1CCCN([C@@H](C)C(=O)O)CC1 262153011 ABTQTMIPVKHVBZ-LBPRGKRZSA-N 285.388 0.336 0 40 CCAB CS(=O)(=O)N1CCN(c2ncnc3c2CCC3)CC1 65288109 TZPBCAJRGREAEZ-UHFFFAOYSA-N 282.369 0.047 0 40 CCAB Cc1cccc(CC(=O)NCCN2CCCS2(=O)=O)c1 72085338 WTEITPMLPWPGDW-UHFFFAOYSA-N 296.392 0.689 0 40 CCAB O=C([C@@H]1CCCO1)N1CC(OC[C@@H]2CCOC2)C1 1565522349 NJHUESHLVRYVGV-PWSUYJOCSA-N 255.314 0.429 0 40 CCAB Cn1ccc(CN2CC3(CC(=O)N(CC4CC4)O3)C2)n1 1549166457 DRHYUVGKIJEXTN-UHFFFAOYSA-N 276.340 0.548 0 40 CCAB Cc1cc(C)n(CC(=O)NCC(=O)NC(C)(C)C)n1 19573455 PHJSHOMKYWNPOB-UHFFFAOYSA-N 266.345 0.531 0 40 CCAB NC(=O)C1CCN(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 12587665 XVNCQFPYEQNCQD-RYUDHWBXSA-N 293.367 0.316 0 40 CCAB COc1ccccc1OCC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)C1 107286714 VAROYCQZDRZOCD-WOPDTQHZSA-N 295.335 0.322 0 40 CCAB CC1=Nn2c(nnc2[C@H]2CCCO2)S[C@@H]1C(=O)O 11729773 ALPNZPLVNDAQPP-RQJHMYQMSA-N 268.298 0.913 0 40 CCAB COC(=O)CN1C(=O)N[C@](C)(c2cccs2)C1=O 19460091 JFQHUNHPIGPVIO-LLVKDONJSA-N 268.294 0.688 0 40 CCAB CC(=O)NCC(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1 575413854 FOAKGEXRDLBVIH-LBPRGKRZSA-N 292.339 0.209 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)[C@@H]1COc2ccccc2O1 19407693 MXDCQFRNZKRRFQ-SKDRFNHKSA-N 277.276 0.902 0 40 CCAB Cc1nnc(N2CC(NC(=O)C3CCOCC3)C2)s1 1888834366 UDOHJFPVAQZYFS-UHFFFAOYSA-N 282.369 0.578 0 40 CCAB CCn1cnc2c(N3CC[C@](F)(C(N)=O)C3)ncnc21 1888853539 WJQCOMGXONWTAF-GFCCVEGCSA-N 278.291 0.250 0 40 CCAB CC(C)C(=O)N1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1 23132055 KGTUZDWBFKEPTP-UHFFFAOYSA-N 291.351 0.752 0 40 CCAB CCN(CC)C(=O)CN(C)C(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1N 101170223 WCNKRMGSJMWKSZ-VTPLQMEGSA-N 281.400 0.687 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)c1cccc(S(C)(=O)=O)c1 11694213 BHDCEQPXTBCDRR-SECBINFHSA-N 296.348 0.051 0 40 CCAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCCCN 36297888 BEIOXQIHEKYRMG-UHFFFAOYSA-N 290.341 0.310 0 40 CCAB Cc1ccccc1NC(=O)C[C@@H](NC[C@@H](C)O)C(=O)O 5257695 WOOUJKJZGWZXJB-ZYHUDNBSSA-N 280.324 0.747 0 40 CCAB O=C(O)[C@@H]1CC[C@@H](O)N1C(=S)NCc1ccccc1 504151 AZGXAYOCLPMSRX-WDEREUQCSA-N 280.349 0.929 0 40 CCAB CS(=O)(=O)NC(=O)[C@@H]1COc2ccc(Cl)cc2C1 42279329 ZTUDYWRGDGYYCV-QMMMGPOBSA-N 289.740 0.967 0 40 CCAB CNC(=O)N[C@H]1N(C)C(=O)N[C@@H](C(C)C)C1(C)C 517647 JMFQNZRZWKLBTM-IUCAKERBSA-N 256.350 0.947 0 40 CCAB biogenic Cc1cc(C)n2ncc(C(=O)NS(C)(=O)=O)c2n1 42280086 LMXPOQHJNBUZFT-UHFFFAOYSA-N 268.298 0.036 0 40 CCAB C[C@H]1CCC[C@@H]1NC(=O)C(=O)Nc1ccn(C)n1 77758830 VOIHUIWOVPVHQS-IUCAKERBSA-N 250.302 0.663 0 40 CCAB CCOC(=O)[C@@H]1CN(CCc2ccccc2)C(=O)C1=O 1555450 GEAVJBAVJBPHQE-GFCCVEGCSA-N 275.304 0.820 0 40 CCAB COC(=O)Nc1ccc(S(=O)(=O)NCCCO)cc1 3121325 HKJXDUOEQPCXRO-UHFFFAOYSA-N 288.325 0.526 0 40 CCAB COC[C@@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC 4692193 ZYGZAHUNAGVTEC-HPENLJRUSA-N 250.291 0.049 0 40 CCAB Nc1cccc(C(=O)N/N=C2/C(=O)N[C@@H]3C=CC=C[C@H]23)c1 6898523 IDHFVMILTUWVON-HAGVPZETSA-N 282.303 0.595 0 40 CCAB O=C([C@H]1COCCO1)N1CCC[C@H]1C1CCNCC1 55298513 YCOIFKMRQVEGBO-QWHCGFSZSA-N 268.357 0.392 0 40 CCAB O=C1CC[C@H](NC(=O)c2ccc(Cl)cc2)C(=O)N1 3246636 WZJABSNOIBPFBM-VIFPVBQESA-N 266.684 0.875 0 40 CCAB CC(=O)N1CCC[C@H](C(=O)NC[C@H]2CCCOC2)C1 55923058 ONOGDIBBFKHWCT-OLZOCXBDSA-N 268.357 0.788 0 40 CCAB O=C1Nc2nc(O)[nH]c(=O)c2[C@@H](c2ccccc2)N1 28580551 KMDNNWHJXSZNJM-MRVPVSSYSA-N 258.237 0.700 0 40 CCAB O=C1CC[C@H](N2C(=O)c3cccc(Cl)c3C2=O)C(=O)N1 2007894 YGLODKQDJYXCIJ-QMMMGPOBSA-N 292.678 0.741 0 40 CCAB Cn1ccs/c1=N\C(=O)CNC(=O)Cc1ccccc1 102822787 SNLCMBUTHNIUTQ-PEZBUJJGSA-N 289.360 0.873 0 40 CCAB CCCN(CCC)S(=O)(=O)N1CCC[C@@H]1C(N)=O 48444331 WCBLCUVYECATRX-SNVBAGLBSA-N 277.390 0.303 0 40 CCAB C[C@@H]1C(=O)N(c2ccc(F)cc2F)C(=O)C[S@@]1=O 5211362 XLTKIDBARGZKRH-FWCARGHBSA-N 273.260 0.975 0 40 CCAB CNS(=O)(=O)c1cccc(CNC(=O)N2CCC2)c1 65457122 RLTBZHHYZGNZFY-UHFFFAOYSA-N 283.353 0.510 0 40 CCAB CCCN1C(=S)S[C@@H]2CS(=O)(=O)C[C@@H]21 5430847 FGCRZISUIGLHFA-NKWVEPMBSA-N 251.398 0.896 0 40 CCAB O=C(O)C[S@@](=O)CC(=O)NCc1ccc(F)cc1 5513501 CWMYJZFPNJRWKU-GOSISDBHSA-N 273.285 0.275 0 40 CCAB NCC1CCN(c2nc3ncnc(O)c3s2)CC1 67172771 XTAKPPDLLUXVGZ-UHFFFAOYSA-N 265.342 0.967 0 40 CCAB O=C(CSc1cn[nH]n1)Nc1ccc(O)c(C(=O)O)c1 4912692 BCJLYFCDGPASIC-UHFFFAOYSA-N 294.292 0.939 0 40 CCAB CCNC(=O)Cn1ccc(NC(=O)c2cccc(C)n2)n1 67242219 JPHTVVMDTYTUCE-UHFFFAOYSA-N 287.323 0.975 0 40 CCAB C[C@@H](CC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)C1CC1 68028972 SSWGXSBHMWDGIJ-JQWIXIFHSA-N 288.413 0.963 0 40 CCAB C[C@H](Sc1nnnn1C1CCCCC1)C(=O)NC(N)=O 9448270 GMMYJQFBHYVTJF-ZETCQYMHSA-N 298.372 0.854 0 40 CCAB C[C@H](Sc1nnc(NC2CC2)s1)C(=O)NC(N)=O 8249456 XMEHYFRBQLGCCN-BYPYZUCNSA-N 287.370 0.788 0 40 CCAB C[C@H]1CN(CC(=O)NCC(F)(F)F)CCN1C[C@@H](C)O 71864192 GQDBNXNPKKRQBF-VHSXEESVSA-N 297.321 0.052 0 40 CCAB O=C(CN1CCN(CCO)CC1)NCCc1ccsc1 69666937 ZKUVIUYVKAKBLW-UHFFFAOYSA-N 297.424 0.017 0 40 CCAB C[C@H](O)CN1CCN([C@@H](C)C(=O)N2CCCCCC2)CC1 69737163 XRUHKSYWKZIGHX-GJZGRUSLSA-N 297.443 0.776 0 40 CCAB O=C(COc1ccccc1CNCCO)N1CCCC1 72713006 YWAOEWMGFHFMLW-UHFFFAOYSA-N 278.352 0.770 0 40 CCAB O=S(=O)(NC[C@H](O)C(F)(F)F)c1cccs1 95432924 OPYQSIUNQMOQTL-YFKPBYRVSA-N 275.273 0.950 0 40 CCAB CN1CCO[C@@H](CNC(=O)c2cccc(F)c2)C1 74773203 SGDQFNWTSCHTCL-LBPRGKRZSA-N 252.289 0.886 0 40 CCAB CN(C)CCNCc1ccc(OCC(=O)O)cc1 62716804 ZOVFXOVOETVJFN-UHFFFAOYSA-N 252.314 0.801 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)c1cccnc1-n1cncn1 89938708 OXELSOUSEQPJFN-NSHDSACASA-N 286.339 0.438 0 40 CCAB COc1ccc(C[C@@H]2SC[C@@H](C(=O)O)NC2=O)cc1 62712210 BBPHHHKNGHSEMG-QWRGUYRKSA-N 281.333 0.923 0 40 CCAB CC(=O)c1cccc(N(CC(N)=O)S(C)(=O)=O)c1 33668970 HVCVZEPRPAJFQX-UHFFFAOYSA-N 270.310 0.141 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCNCC2)c(C)c1 34781217 ZWAZYXWMWRJJGJ-UHFFFAOYSA-N 254.355 0.897 0 40 CCAB CC(=O)N[C@H]1CCCC[C@@H]1N(CC(=O)O)C1CC1 79405170 GGNLZSJAXLXQDL-RYUDHWBXSA-N 254.330 0.983 0 40 CCAB NCCc1nc(CCN2C(=O)c3ccccc3C2=O)n[nH]1 72219818 AREWHVKCXXSDBZ-UHFFFAOYSA-N 285.307 0.145 0 40 CCAB Cc1nnnn1-c1ccc(C(=O)N2CCOCC2)cc1 71286847 ZYKJCIPUEIMYTC-UHFFFAOYSA-N 273.296 0.443 0 40 CCAB NC[C@H](CO)[C@H](c1ccccc1)N1CCOCC1 72210334 HJAGJAWCAVQKIM-KGLIPLIRSA-N 250.342 0.627 0 40 CCAB O=C(N[C@H]1CC(=O)N(C2CC2)C1)c1ccc2c(c1)OCO2 74889696 VDXKLAHKUBHFRT-JTQLQIEISA-N 288.303 0.908 0 40 CCAB NC(=O)c1cccc(CN2CCCS2(=O)=O)c1 48609998 YZQVLZGIOXGDED-UHFFFAOYSA-N 254.311 0.321 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(C(=O)C[C@H]2C=CCC2)C1 92770657 VWYYQFDCXZPZJQ-RYUDHWBXSA-N 286.397 0.883 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1 96025285 ZCYUZZNTSVTNSE-LLVKDONJSA-N 289.378 0.494 0 40 CCAB C[C@@H]1OCC[C@H]1[S@@](=O)CC(=O)NCc1ccco1 96483973 FQXFYNSKGRWLJH-AJGILNDKSA-N 271.338 0.822 0 40 CCAB CS(=O)(=O)NC[C@H]1OCCc2cn(CC3CC3)nc21 96044382 GRBKBDMPHLNVNB-LLVKDONJSA-N 285.369 0.456 0 40 CCAB CCOC(=O)c1cnc(=O)n(CC(F)(F)F)c1 98214162 RMXNANSSOGENFM-UHFFFAOYSA-N 250.176 0.982 0 40 CCAB COc1ncnc2c1CCN(S(=O)(=O)C1CC1)CC2 96058751 PNJIWPGQIZKFMC-UHFFFAOYSA-N 283.353 0.378 0 40 CCAB CON(C(=O)CC(=O)O)[C@H](Cc1ccc(O)cc1)C(=O)O 247839365 NKAPXJURKVZSRC-SNVBAGLBSA-N 297.263 0.253 0 40 CCAB CN(C)[C@@H]1CN(C(=O)CC2(O)CCCCC2)C[C@H]1O 257250651 JNKRQJSUVGBCCD-VXGBXAGGSA-N 270.373 0.205 0 40 CCAB CN(CCc1ccc(F)cc1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O 585280026 WQEFXELSUGHNAY-MCIONIFRSA-N 280.343 0.925 0 40 CCAB CC(=O)Cn1c(=O)n(C)c(=O)c2cc(Cl)ccc21 825570709 KIFMTFLXOUZVRD-UHFFFAOYSA-N 266.684 0.943 0 40 CCAB CN(C)C(=O)CN1CCC(NC(=O)c2ccncc2)CC1 68604919 KUMQVZFPZBBJSV-UHFFFAOYSA-N 290.367 0.364 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)N(C)Cc1ccccc1 32770661 HSYCRQQHKHKKMA-UHFFFAOYSA-N 299.396 0.383 0 40 CCAB CCCCS(=O)(=O)N[C@@H](C(N)=O)c1ccccc1 48903984 KIFCJZIHBLVDDP-LLVKDONJSA-N 270.354 0.933 0 40 CCAB O=C(Cc1cccc(F)c1F)NC[C@@]1(O)CCOC1 95438519 HXZJBWJBLKJVAS-ZDUSSCGKSA-N 271.263 0.775 0 40 CCAB CN(C)C(=O)[C@H]1NCCC[C@@H]1NC(=O)OC(C)(C)C 261508035 PCTNQJKTWVSKAH-UWVGGRQHSA-N 271.361 0.720 0 40 CCAB C[C@H]1CCCN(C(=O)Cn2ncc3cccn3c2=O)C1 12156229 ISXUVMPTAJEDSL-NSHDSACASA-N 274.324 0.755 0 40 CCAB CCC(=O)O[C@H]1CO[C@@H]2[C@@H](OC(=O)CC)CO[C@@H]12 17301390 OYHMRANBYBXHGV-RJVLYZLMSA-N 258.270 0.428 0 40 CCAB CC(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 19819712 MVVRZFMSITYSNK-CYBMUJFWSA-N 292.335 0.925 0 40 CCAB Cc1cccn2c(O)c(C(=O)NC(C)C)c(=O)nc12 164568230 NEFXDLSJRQSTIW-UHFFFAOYSA-N 261.281 0.847 0 40 CCAB O=C1[C@H](N2CC[C@H](O)C2)CCN1CC(F)(F)F 225522869 RAZRJYQEXIILOU-JGVFFNPUSA-N 252.236 0.216 0 40 CCAB C/C=C/C(=O)Nn1cnc2c(cnn2C(C)(C)C)c1=O 10034301 ZINIHTQJIPLWNY-AATRIKPKSA-N 275.312 0.994 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)C)cc1NS(C)(=O)=O 6919679 QVIHFNXHAMDQLT-UHFFFAOYSA-N 292.382 0.617 0 40 CCAB Cc1cnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)s1 1889095497 ONYQBFISSHMXMR-LLVKDONJSA-N 297.380 0.516 0 40 CCAB COCCN(Cc1ccoc1)S(=O)(=O)c1cnn(C)c1 207976412 CRECPRCQKZTSFS-UHFFFAOYSA-N 299.352 0.850 0 40 CCAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C)nn1 741648062 GTRGAXOJEMTFEA-VIFPVBQESA-N 281.341 0.171 0 40 CCAB COCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 22141683 LRXHOFIHUPYIAR-GFCCVEGCSA-N 276.292 0.926 0 40 CCAB O=C(NN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O)c1ccco1 104178601 WKNYOIBBAPBOIF-ZXZZCXTASA-N 276.248 0.087 0 40 CCAB C[C@H]1CN([C@@H](C)CNC(=O)CCn2cncn2)C[C@@H](C)O1 47494788 ZJUJSSNDXWHVQN-RWMBFGLXSA-N 295.387 0.282 0 40 CCAB NS(=O)(=O)C[C@@H]1CCCN1CCN1CCCCC1 77313153 XGQFIAQGWPDCRZ-LBPRGKRZSA-N 275.418 0.225 0 40 CCAB CCOC(=O)[C@@H](Cc1ccc(O)c(C=O)c1)NC(C)=O 1611147 ALJORACUFOPPRC-GFCCVEGCSA-N 279.292 0.815 0 40 CCAB CC(=O)N1CCN(c2cc(Cl)nc(N)n2)CC1 24056228 YANACMHVCFSGHY-UHFFFAOYSA-N 255.709 0.381 0 40 CCAB CC1(C)OC[C@H]([C@@H]2O[C@@H](O)[C@H]3OC(C)(C)O[C@@H]32)O1 4521413 JWWCLCNPTZHVLF-MQIGXGKASA-N 260.286 0.375 0 40 CCAB O=c1c2ncccc2nc(O)n1Cc1ccccn1 26421143 AEQMOZSIIZITEN-UHFFFAOYSA-N 254.249 0.940 0 40 CCAB Cc1ccc(CN(C)CC(=O)N[C@H]2CCCCNC2=O)o1 58293748 RHYUPXQXRCVXIO-ZDUSSCGKSA-N 293.367 0.805 0 40 CCAB Cc1cc2n(n1)C[C@@H](CNC[C@H]1CCCN1C)CN2 58299814 YAWPFICLGQDROU-QWHCGFSZSA-N 263.389 0.917 0 40 CCAB O=C(/C=C/C(=O)N1CCOCC1)Nc1nccs1 3332130 MJBUHPNFFGEPPQ-OWOJBTEDSA-N 267.310 0.497 0 40 CCAB CCn1cc(S(=O)(=O)N2CCC(N)CC2)c(C)n1 12357876 JMPOPCCVCGERNG-UHFFFAOYSA-N 272.374 0.323 0 40 CCAB O=C(O)CNC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1 38342339 BBVQRMQSMLYXBD-GFCCVEGCSA-N 274.276 0.547 0 40 CCAB in-vitro COc1ncccc1NC(=O)[C@@H]1CCCN(C(N)=O)C1 49056351 YGURHRNGSXNGBX-SECBINFHSA-N 278.312 0.819 0 40 CCAB O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCCC1 13683312 NTOJXQYJRJXPTH-UHFFFAOYSA-N 278.308 0.981 0 40 CCAB O=C(Cc1ccccc1)NCCNC(=O)c1cnccn1 4985321 BYFRAEAXLINFKE-UHFFFAOYSA-N 284.319 0.565 0 40 CCAB CC(C)(C)NC(=O)CN[C@@H](C(N)=O)c1ccccc1 68366352 GTTGBPOKUYBLBG-GFCCVEGCSA-N 263.341 0.717 0 40 CCAB O=C(Cn1nnnc1-c1ccccc1)N1CCCC1 8295576 FWADRYSRQYCAPD-UHFFFAOYSA-N 257.297 0.963 0 40 CCAB Cc1nnc2n1CCN(CCC(=O)NC1CCCC1)C2 69529827 QQBZVHJQRREZPU-UHFFFAOYSA-N 277.372 0.851 0 40 CCAB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1nccnc1N 69571166 BPDZCVYHKYEVAC-MNOVXSKESA-N 275.356 0.758 0 40 CCAB Cc1nnc2n1C[C@H](NC(=O)COC1CCCC1)CC2 97198773 PTJYUKXIKINVCZ-LLVKDONJSA-N 278.356 0.977 0 40 CCAB CCc1ccc(CC(=O)NCC(=O)N2CCOCC2)cc1 95989249 QERNLQHEGGIDOM-UHFFFAOYSA-N 290.363 0.767 0 40 CCAB CC(C)(C)N(CC(N)=O)CC(=O)NCC(F)(F)F 89643052 NUEIRHAIGCYPHV-UHFFFAOYSA-N 269.267 0.251 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)c2ccc(=O)n(C)n2)no1 76043356 AJEJUZBXTRBUSY-JTQLQIEISA-N 289.295 0.449 0 40 CCAB O=C(O)CN1C=CC(=C2N=c3ccccc3=N2)C=C1 409415772 DSJJCBSXHUCRMU-UHFFFAOYSA-N 253.261 0.579 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCc1ccc(F)c(F)c1 36976031 SLXNPTKARGECMX-CABZTGNLSA-N 299.273 0.944 0 40 CCAB Cn1cnnc1[C@@H]1CCCN(C(=O)c2cnccn2)C1 72363970 OHMDBGXGRQGXCS-SNVBAGLBSA-N 272.312 0.625 0 40 CCAB CC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79418098 JJWLSECXRKHCBY-KGLIPLIRSA-N 281.400 0.972 0 40 CCAB CCn1c(NCCCOC)nc2c(C)nn(C)c2c1=O 32651748 YRRKSDRCVLJYDF-UHFFFAOYSA-N 279.344 0.907 0 40 CCAB Cn1cc(-c2ccnc3nc(CC(=O)O)nn23)cn1 35655492 FVCVBEWZJLKWDA-UHFFFAOYSA-N 258.241 0.152 0 40 CCAB O=C([C@H]1CSCN1C(=O)C1CC1)N1CCCC1 35197753 NYSOIHYLMZKHRY-SNVBAGLBSA-N 254.355 0.920 0 40 CCAB CC(=O)N(C(C)C)[C@@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 79418004 HHSDNXKYKBJWLN-OLZOCXBDSA-N 269.389 0.828 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCc1ccccc1 225723777 HAUYFFDGFFLJSE-ZOBORPQBSA-N 287.315 1.000 0 40 CCAB O=C(NCC1CCOCC1)c1[nH]nc2c1CNCC2 42784087 YAQDQMBLQSMHAU-UHFFFAOYSA-N 264.329 0.212 0 40 CCAB CC(C)CN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(CC1CC1)C2 514290282 WGAMQWGHCXOVBX-HZPDHXFCSA-N 293.455 0.858 0 40 CCAB biogenic,in-vitro Cc1noc(-c2cn(CCNC(=O)c3ccncc3)nn2)n1 225584024 PBWCJROXNZWANL-UHFFFAOYSA-N 299.294 0.462 0 40 CCAB CN(CC(=O)N1CCC[C@H](C(=O)O)C1)C(=O)C1CC=CC1 237023797 FGNRHXBGZPSMSF-LBPRGKRZSA-N 294.351 0.734 0 40 CCAB Cn1cc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cn1 96192266 ITILERFUDGSDIW-SNVBAGLBSA-N 288.307 0.682 0 40 CCAB N[C@@H](c1ccccc1)c1n[nH]c(CCN2CCOCC2)n1 95533430 OTVBOGBWOCWNEQ-AWEZNQCLSA-N 287.367 0.728 0 40 CCAB CCN1CC(=O)NC[C@@]12CCN(C(=O)c1ccco1)C2 96238262 GIZDKYXXIXEYRT-CQSZACIVSA-N 277.324 0.316 0 40 CCAB CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2)O1 96057533 SGFCMKOYYFCWJI-MGPQQGTHSA-N 275.352 0.950 0 40 CCAB COCCCNC(=O)C(=O)NCCCc1ccccc1 242951551 HFFLQDBIXGXXKC-UHFFFAOYSA-N 278.352 0.888 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)Cc2c(C)nn(C)c2C)[C@H]1O 257289457 PYSKTUYQYBUPFL-UMVBOHGHSA-N 295.383 0.624 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)CC2(O)CCCCC2)CCO1 257333317 YBBKYRJSOVDXKD-AWEZNQCLSA-N 298.383 0.435 0 40 CCAB Cn1cc(C(=O)N2CC[C@H](Oc3ncc(F)cn3)C2)nn1 390827801 KHBQTMSNVVXXJX-VIFPVBQESA-N 292.274 0.038 0 40 CCAB CC(C)n1ncc(N)c1C(=O)NC[C@@H]1CCCO1 685936148 HLYXVBNEQVHKJE-VIFPVBQESA-N 252.318 0.955 0 40 CCAB CC(C)[C@H]1C(=O)NCCN1C(=O)c1ccc2nccn2c1 68355360 YOLSDIRLDMVTRR-ZDUSSCGKSA-N 286.335 0.931 0 40 CCAB C[C@@H](NC(=O)CCNS(C)(=O)=O)c1ccc(F)cc1 49082233 MMFWFDCHANIWJF-SECBINFHSA-N 288.344 0.942 0 40 CCAB CS(=O)(=O)N1CCC(Oc2ccccn2)CC1 96024722 MFHZICQZKFIJMV-UHFFFAOYSA-N 256.327 0.884 0 40 CCAB O=C(NCc1cn[nH]n1)c1cccc(N2CCCC2=O)c1 97212811 JRWUAACTVZZOKG-UHFFFAOYSA-N 285.307 0.862 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCO[C@@H](CC(=O)O)C2)n1 91293492 RKVKQGUTMGDCCB-NSHDSACASA-N 281.312 0.202 0 40 CCAB CCS[C@@H]1[C@@H](O)[C@@H](n2cnc3cncnc32)O[C@@H]1CO 5743130 LPTIJKYPZLHPJZ-SVDPJWKOSA-N 296.352 0.199 0 40 CCAB CCN(CC(=O)NC(N)=O)Cc1ccc2c(c1)OCO2 14898108 ONIXOGCKXCQUBR-UHFFFAOYSA-N 279.296 0.432 0 40 CCAB NC(=O)c1c[nH]nc1NS(=O)(=O)c1ccccc1 16491509 KDLUKDUFKYNMRM-UHFFFAOYSA-N 266.282 0.309 0 40 CCAB CS(=O)(=O)Nc1cnn(C[C@@H]2CCCCO2)c1 390828001 NFHRENZSTHTCJT-JTQLQIEISA-N 259.331 0.824 0 40 CCAB COCCn1c(=O)ccc2c(N3CCOCC3)ncnc21 253471562 DGSPPRCCPZNTJB-UHFFFAOYSA-N 290.323 0.275 0 40 CCAB CSC[C@H](C(=O)O)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 3884653 VUSVLCRDPBARIH-XHNCKOQMSA-N 271.338 0.978 0 40 CCAB in-vitro Cn1nc2c(cc1=O)C[C@@H](C(=O)NC[C@@H]1CCCO1)CC2 238970456 ZIZGWPKOPFVIOH-JQWIXIFHSA-N 291.351 0.180 0 40 CCAB CCn1nnc2c(SCC(=O)NC(C)C)ncnc21 13532239 POCDBGPEFXCEJS-UHFFFAOYSA-N 280.357 0.858 0 40 CCAB CC1(C)OC[C@@H]2O[C@]3(CO)OC(C)(C)O[C@@H]3[C@@H]2O1 14712131 GQXSDDHYUVYJCQ-FNOROQBZSA-N 260.286 0.377 0 40 CCAB O=C(NCCn1nc(C2CC2)ccc1=O)C1CCOCC1 575606810 FQUXVDGDRNDIOH-UHFFFAOYSA-N 291.351 0.664 0 40 CCAB O=C([C@@H]1CN(Cc2cncs2)CCO1)N1CCOCC1 1888849975 ZLNDFCYHDPZXQH-LBPRGKRZSA-N 297.380 0.203 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)nc(C2CC2)n1 1888850341 RTLPMXLJCIVPDF-JTQLQIEISA-N 295.364 0.579 0 40 CCAB O=C1NC(=O)[C@@H]2CN(c3ncnc4c3CCCC4)C[C@@H]12 1888890127 UQBCQNDKQIGUAN-NXEZZACHSA-N 272.308 0.064 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(Cc2cccnc2)CCO1 1889071917 HWDWTVFIYNMMIS-ZDUSSCGKSA-N 261.325 0.561 0 40 CCAB O=C([C@H]1CN(c2ncccc2F)CCO1)N1CCOCC1 1889096271 QNIIULFDKLBKSD-GFCCVEGCSA-N 295.314 0.285 0 40 CCAB CN(C)CCNS(=O)(=O)c1cccc2nsnc12 12141648 FPJVHJPSCLGYMG-UHFFFAOYSA-N 286.382 0.531 0 40 CCAB CC[C@@H]1CN(CC(=O)Nc2sccc2C(N)=O)CCO1 27115123 KLDFIZGANOAPRB-SECBINFHSA-N 297.380 0.896 0 40 CCAB CCn1nc(C(=O)N2CC[C@@](O)(CN(C)C)C2)cc1C 257217319 CYLSNMBXAYYPDE-CQSZACIVSA-N 280.372 0.350 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(Cc3ccccn3)C[C@@H]21 2037980693 FKSMUFKXQGQREY-JSGCOSHPSA-N 275.352 0.761 0 40 CCAB CN1C[C@@]2(CCN(C(=O)c3nccs3)C2)COCC1=O 2037985107 YBNUMRCWWNWZRE-CYBMUJFWSA-N 295.364 0.464 0 40 CCAB CC1CC(C(=O)N2CCOC[C@]3(CN(C)C(=O)CO3)C2)C1 1565554475 SIKMGNGASBRMND-QOZQQMKHSA-N 296.367 0.119 0 40 CCAB Cc1cc(=O)oc2cc(OCC(=O)NCCO)ccc12 2189921 BXUYDEAZEHUIEV-UHFFFAOYSA-N 277.276 0.589 0 40 CCAB Cc1cc(C)cc(NC(=O)C(=O)NN2CCN(C)CC2)c1 8737332 ZTBBZDIHRVZNEA-UHFFFAOYSA-N 290.367 0.521 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)Nc1nncs1 30568294 RWLNIWDNECKRBZ-RQJHMYQMSA-N 254.315 0.639 0 40 CCAB O=C(O)[C@H]1CCCN(C(=O)CCn2cccn2)C1 20258837 CMMFWZYJPIDWIP-JTQLQIEISA-N 251.286 0.596 0 40 CCAB CS(=O)(=O)c1ccc(CNC(=O)c2cnccn2)cc1 40525164 SKVFWZYZRVZTRH-UHFFFAOYSA-N 291.332 0.810 0 40 CCAB COc1cnc(NCc2nc[nH]n2)nc1-c1ccnn1C 20639155 JTPJHOJYKGCZEW-UHFFFAOYSA-N 286.299 0.616 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)C[C@@H]2C=CCC2)CC1 32771021 QTWZGDVVHUPOFN-LLVKDONJSA-N 286.397 0.883 0 40 CCAB NC[C@@H]1CN(C(=O)c2c(F)cccc2F)CCO1 41161811 AIVGKFUXCRENLY-MRVPVSSYSA-N 256.252 0.765 0 40 CCAB CCC(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 21631340 PQWIISGJOIAXJE-UHFFFAOYSA-N 289.379 0.857 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)CN1CSCC1=O 33208055 WFAUXZHSJBQZSA-SECBINFHSA-N 268.338 0.860 0 40 CCAB CC(C)CC(=O)N1CCCC[C@H]1CNS(C)(=O)=O 42043225 WYKVJXLQKZIPET-NSHDSACASA-N 276.402 0.963 0 40 CCAB CNC(=O)c1cc(C(F)(F)F)cc(C(=O)NC)n1 22996501 VIFAKDUBKIXHPO-UHFFFAOYSA-N 261.203 0.820 0 40 CCAB Cc1ccc(C(=O)Sc2n[nH]c(=O)[nH]c2=O)cc1 137835 DKEMWLUYQKXXJG-UHFFFAOYSA-N 263.278 0.699 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nncn1N 415217 FJFMZKGUJAZDCT-IUCAKERBSA-N 269.374 0.779 0 40 CCAB COc1ccc(OC)c(-n2c(=O)[nH]cc(C(=O)O)c2=O)c1 61957812 FZSJCMHPWUUAHI-UHFFFAOYSA-N 292.247 0.241 0 40 CCAB O=c1[nH]c(=O)n(Cc2nc(-c3ccco3)no2)cc1Cl 78965425 YGSUSKUUYSVZLE-UHFFFAOYSA-N 294.654 0.881 0 40 CCAB NC(=O)c1cc(-c2ccc(-n3ccnc3)cc2)n[nH]c1=O 1636703 DXETXLWHKVGQLG-UHFFFAOYSA-N 281.275 0.722 0 40 CCAB CC(C)C(=O)NCCNC(=O)[C@H](C)OCC(F)(F)F 42847300 YKMMRPDQRJYHLZ-QMMMGPOBSA-N 284.278 0.842 0 40 CCAB O=C(O)CC[C@@H]1CCCN(C(=O)Cn2cccn2)C1 43583986 RQBUHZXGNGOREQ-NSHDSACASA-N 265.313 0.987 0 40 CCAB CCNC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1 57355341 KORRUEKNNOXJCU-UHFFFAOYSA-N 280.328 0.171 0 40 CCAB O=C1CC[C@H](NC(=O)NCc2ccc(F)cc2)CN1 58202784 YMRPWHIXBOCFAB-NSHDSACASA-N 265.288 0.904 0 40 CCAB CC(=O)N[C@H]([C@@H]1C(=O)NN=C1C)C(Cl)(Cl)Cl 100989716 XFTHKTNRRGKVAM-PHDIDXHHSA-N 286.546 0.983 0 40 CCAB COC[C@H](C)NC(=O)[C@H]1CC(=O)N(CC(C)C)C1 58312378 GHIKKDHHVDJOKY-QWRGUYRKSA-N 256.346 0.642 0 40 CCAB CCOc1ccc(C(=O)NC[C@@H]2CN(C)CCO2)cn1 58404868 NCADEXBHTLNZQT-GFCCVEGCSA-N 279.340 0.541 0 40 CCAB O[C@@H]1[C@@H]2CO[C@H](O2)[C@@H]2O[C@@H](c3ccccc3)O[C@H]12 104034759 JOPKJLNPGQZOJZ-ZSIRSIGDSA-N 250.250 0.585 0 40 CCAB CC(C)=C1N=C2NC(=O)C[C@H](C(=O)Nc3ccccc3)N2N1 10152835 RTMIWPMOBHYCDF-LLVKDONJSA-N 299.334 0.941 0 40 CCAB CC[C@H](C)S(=O)(=O)NC(=O)c1cnn(C)c1C 96010450 PNKJKHQQWOPTQD-ZETCQYMHSA-N 259.331 0.587 0 40 CCAB C[C@H](Cn1ccnc1)NC(=O)NC[C@@H]1CCOC1 49154463 QCQMBIKVQXCQNJ-MNOVXSKESA-N 252.318 0.607 0 40 CCAB O=C1COc2ccc(NC(=O)N3CCOCC3)cc2N1 6243443 LCGHJUJMWGDCDK-UHFFFAOYSA-N 277.280 0.882 0 40 CCAB COCCNC(=O)[C@@H]1CCCN(c2ncccn2)C1 4966219 BVWAVHGDPWDADZ-LLVKDONJSA-N 264.329 0.456 0 40 CCAB O=C1OCC[C@H]1N1CCCC[C@@H]1Cn1cncn1 71876261 KXYLUQWUDOSGHZ-GHMZBOCLSA-N 250.302 0.448 0 40 CCAB Cc1nn(C)c(-n2cccn2)c1C(=O)O[C@H]1CCOC1 188855111 MTGBNEDVYHNJPE-JTQLQIEISA-N 276.296 0.860 0 40 CCAB COc1ccccc1[C@H](C)N(C)CCS(N)(=O)=O 69951683 STLSGHMWPAUCJS-JTQLQIEISA-N 272.370 0.977 0 40 CCAB O=c1n(CCn2ccnc2)nnn1-c1cccs1 95977034 MUBXAFZVJQTTTL-UHFFFAOYSA-N 262.298 0.387 0 40 CCAB CN1CCO[C@H](CNCC(=O)N(C)Cc2cccs2)C1 72267970 ZUBBEQCQHVGKMK-GFCCVEGCSA-N 297.424 0.627 0 40 CCAB O=C(C[C@@H]1CCS(=O)(=O)C1)N[C@H]1CCc2nccn2C1 72278589 IKVBZPRZPZERHL-QWRGUYRKSA-N 297.380 0.139 0 40 CCAB COC(=O)CCNC(=O)CN(C[C@H]1CCOC1)C1CC1 97325285 HHQADFPTOXOHSY-LLVKDONJSA-N 284.356 0.167 0 40 CCAB COC[C@H](C)C(=O)NCc1nnc(C2CCC2)n1C 97378218 AJMFJQPRJOPMIJ-VIFPVBQESA-N 266.345 0.981 0 40 CCAB COC(=O)NCCC(=O)N[C@H](CC(C)C)C(=O)OC 84456838 AQGQWGZQQXMNQE-SECBINFHSA-N 274.317 0.436 0 40 CCAB O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCOc2ccccc21 75092740 VGKUTPNGKMVPOR-SECBINFHSA-N 274.280 0.281 0 40 CCAB CN1CCN(C2CCN(CCn3cccn3)CC2)C1=O 75131558 KEBTXJCFEKWQEZ-UHFFFAOYSA-N 277.372 0.715 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)c1sccc1-n1cnnn1 89938294 UDGXNZCIKFNOQO-VIFPVBQESA-N 292.368 0.500 0 40 CCAB O=C1CCCN1CCCN[C@H]1CCc2ncnn2C1 75603511 LUJXRCZNCQDQOE-NSHDSACASA-N 263.345 0.195 0 40 CCAB CCc1nnc(SCC(=O)N2CCN(C)CC2)[nH]1 301818001 AYFMNESHDWFXMO-UHFFFAOYSA-N 269.374 0.233 0 40 CCAB O=C(O)c1cn(C[C@H](O)c2ccc(F)cc2)nn1 70459962 ZGTYHXHELYCNKV-JTQLQIEISA-N 251.217 0.849 0 40 CCAB CC(C)[C@@H](CN(CC(N)=O)CC(N)=O)c1ccccc1 31474991 RXWRRYKAAMMKPF-CYBMUJFWSA-N 277.368 0.699 0 40 CCAB COc1ccc(CCNC(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1 75162550 AIPSIUYVRHZSLF-STQMWFEESA-N 290.319 0.947 0 40 CCAB COc1ccc(CN(C(=O)[C@@H](N)C(C)C)C2CC2)nn1 79435910 OTUNLUZIMSEZGT-ZDUSSCGKSA-N 278.356 0.960 0 40 CCAB CC(=O)N(C)C[C@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79417906 IIZMSRBHJAMINR-OLZOCXBDSA-N 269.389 0.687 0 40 CCAB Cc1cc(C(=O)N2CCO[C@H](CN)C2)ccc1F 63055175 ZMABKFWZJVFOLK-LLVKDONJSA-N 252.289 0.934 0 40 CCAB CCC(C)(C)CNC(=O)Nc1ncn(CC(=O)N(C)C)n1 191906087 ZFWWYAQRJDIFOJ-UHFFFAOYSA-N 296.375 0.924 0 40 CCAB NC(=O)[C@@H]1C[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12 49544357 JACIUIAJEKEHKA-ZSGNIPIJSA-N 289.310 0.943 0 40 CCAB Cc1ccccc1NC(=O)CN(C)S(=O)(=O)N(C)C 225962010 ONWJZNUSWRWTAE-UHFFFAOYSA-N 285.369 0.672 0 40 CCAB NC[C@@H]1COCc2c(-c3ccc4c(c3)OCO4)nnn2C1 96199411 KFTWBMVMZHDPKV-VIFPVBQESA-N 288.307 0.779 0 40 CCAB C[C@@H](CN(C)C(=O)COc1ccccc1)c1nnn[nH]1 95243124 GMORUXIWFQKWNB-JTQLQIEISA-N 275.312 0.841 0 40 CCAB NCCCNS(=O)(=O)c1cc(F)c(F)c(F)c1 97229289 CUDVZPVECBUBMW-UHFFFAOYSA-N 268.260 0.731 0 40 CCAB CCn1ncc2c1[C@H](COC)CN(S(C)(=O)=O)C2 96060169 HRBBPRXWMBASRJ-JTQLQIEISA-N 273.358 0.408 0 40 CCAB C[C@@H]1OCC[C@@H]1NC[C@H]1CC[C@H](C(=O)N(C)C)O1 252486007 CKOCENJACXPUIT-WHOHXGKFSA-N 256.346 0.389 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)c2cc(C(C)C)no2)CCO1 257301337 RYAIAJXYUYGIPJ-AWEZNQCLSA-N 295.339 0.775 0 40 CCAB Cc1cnc(C(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)cn1 257269218 MPBHBTFEUOEGHS-MRVWCRGKSA-N 290.367 0.503 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@H](Cc2ccn[nH]2)C1 257327731 XCMFUHZGMNDEPG-CYBMUJFWSA-N 292.383 0.523 0 40 CCAB CO[C@]1(CCC(N)=O)CCCN(Cc2ncc[nH]2)C1 585275215 ALCVXBFURJSLMN-ZDUSSCGKSA-N 266.345 0.656 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccnc(C)c1 585278799 VLOVTXFEJICFLQ-HNNXBMFYSA-N 291.351 0.887 0 40 CCAB C[C@H](CNC(=O)c1ccc[nH]c1=O)CN1CCCC1=O 49345275 MQHKILLHKYZMAJ-SNVBAGLBSA-N 277.324 0.363 0 40 CCAB CN(CC(=O)NC1CC1)C(=O)c1cnc2ccccc2n1 60963160 WDVYXYKWCPXZIV-UHFFFAOYSA-N 284.319 0.980 0 40 CCAB COC1=C(OS(=O)(=O)O)C=C[C@H](/C=C/C(=O)O)C1 1569985969 WOTQMKXJVSOZLO-OHCKJTPYSA-N 276.266 0.881 0 40 CCAB COc1ccc(N2C[C@H](NC(N)=O)CC2=O)cc1OC 5202256 BSPCNVLBJCVZMB-MRVPVSSYSA-N 279.296 0.477 0 40 CCAB CN(C)[C@@H](CNS(C)(=O)=O)c1ccc2c(c1)OCO2 12196477 UEXYZDPDSYVJIP-JTQLQIEISA-N 286.353 0.567 0 40 CCAB CCC[C@@H](NCCN[C@H](CCC)C(=O)O)C(=O)O 19366197 VPFGDOWWZITAAI-NXEZZACHSA-N 260.334 0.672 0 40 CCAB O=C1CC[C@@H](C(=O)N2CCC(Oc3ccncc3)CC2)N1 575413964 YNVUICFDRIKGEA-ZDUSSCGKSA-N 289.335 0.730 0 40 CCAB NC(=O)NC(=O)COC(=O)c1csc2c1CCCC2 5968219 QSSAAYCEZSNADZ-UHFFFAOYSA-N 282.321 0.979 0 40 CCAB Cc1ccc(OCC2(O)CCN(CC(N)=O)CC2)cc1C 2037916146 REDAAPYWIMQJEJ-UHFFFAOYSA-N 292.379 0.994 0 40 CCAB O=C(N[C@@H]1CCc2onc(CO)c2C1)c1cocn1 2055731628 PBGIXLDZWHBJEO-SSDOTTSWSA-N 263.253 0.442 0 40 CCAB O=C(N[C@@H]1CCCN(CC2OCCO2)C1)C1CC1 2086875538 ZGWMVTZOJJCUEL-LLVKDONJSA-N 254.330 0.350 0 40 CCAB CC(C)c1noc(CN2CCN(S(C)(=O)=O)CC2)n1 40489637 MBCSRBWYAMVYEJ-UHFFFAOYSA-N 288.373 0.270 0 40 CCAB CC[C@H](NC(=O)Cn1cnnn1)c1ccccc1OC 40516357 XNAQJPKPOIRJIG-NSHDSACASA-N 275.312 0.949 0 40 CCAB CN1C(=O)C[C@H](Nc2ccc(N3CCOCC3)cc2)C1=O 101127650 NHZSRNZBDKXJFU-ZDUSSCGKSA-N 289.335 0.692 0 40 CCAB O=C1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)N1 19423007 XIZVOODBXREQKH-MWLCHTKSSA-N 262.265 0.207 0 40 CCAB Cc1noc(C)c1CC(=O)N1CCC[C@H](C(N)=O)C1 47530761 OUJCENKNQKAXHR-JTQLQIEISA-N 265.313 0.558 0 40 CCAB CCN1CCN([C@H]2CCN(CC(=O)OC(C)C)C2)CC1 84789317 FUDVWGIRVCGNDT-AWEZNQCLSA-N 283.416 0.650 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1ncn2C[C@@H](O)c1ccccc1 12523724 LVASKFBKJUHEQF-SNVBAGLBSA-N 286.291 0.157 0 40 CCAB NC(=O)c1ncn2c(C(=O)O)cc(-c3ccco3)nc12 9156716 SVRCXKIZQMBNSX-UHFFFAOYSA-N 272.220 0.786 0 40 CCAB C[C@H](NC(=O)[C@@H]1C[C@@H]1C(=O)O)c1nnc2ccccn12 37793687 DXEMGPZXQYZKFR-YIZRAAEISA-N 274.280 0.627 0 40 CCAB CCOC(=O)c1c(SC)nn(C(N)=S)c1N 3851875 MJPZNDOKDSHDFE-UHFFFAOYSA-N 260.344 0.456 0 40 CCAB COc1ccc(CN2C(=O)[C@@H]3C=NN[C@H]3C2=O)cc1 4894773 UHHYKWJGQOZHDE-GHMZBOCLSA-N 259.265 0.138 0 40 CCAB Cc1c(C(=O)N2CCC3(CC2)OCCO3)cnn1C 24998170 ZIYJGJOCGPHICU-UHFFFAOYSA-N 265.313 0.708 0 40 CCAB CN(C[C@H]1CN(C[C@H]2CCOC2)CCO1)c1cccnn1 107353927 LVUWHKZBLCJIBS-KGLIPLIRSA-N 292.383 0.650 0 40 CCAB CN(C)C(=O)[C@@H]1[C@@H](C(=O)N(C)C)[C@H]2C=C[C@H]1CC2 104185475 BNQJAUKWYOQXJB-BJDJZHNGSA-N 250.342 0.991 0 40 CCAB O=C(NCCNc1ncccn1)c1cc(C2CC2)[nH]n1 44942924 NMALXANEKNCOPL-UHFFFAOYSA-N 272.312 0.919 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)N1CCSCC1 44954981 DAAAKXJCRWWVHD-UHFFFAOYSA-N 290.348 0.367 0 40 CCAB O=C(Nc1ccc2c(c1)C(=O)NC2)c1ccc(O)nn1 58304496 ZPLMBKBPQQVADA-UHFFFAOYSA-N 270.248 0.678 0 40 CCAB C[C@H]1CCCCN1CCNS(=O)(=O)N1CCOCC1 58561992 ZLUZBFGVDDFPJE-LBPRGKRZSA-N 291.417 0.027 0 40 CCAB COC(=O)N1N=C2NC[C@@](O)(c3ccccc3)[C@@H]2C1=O 3469663 DHGSCKNFDQJEAM-TVQRCGJNSA-N 275.264 0.016 0 40 CCAB Cc1cc(NC(=O)COC(=O)c2cnn(C)c2C)n(C)n1 21615933 SUMPKJNKGSMRSY-UHFFFAOYSA-N 291.311 0.566 0 40 CCAB O[C@H](CN1CCCCCC1)CN1CCCNCC1 64875826 JVPIKJLGVAIPHF-CQSZACIVSA-N 255.406 0.519 0 40 CCAB CS(=O)(=O)c1ccc(CNC(=O)N2CCOCC2)cc1 46922628 MEQDPHYXBXLKEC-UHFFFAOYSA-N 298.364 0.632 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1 13000422 JVAMXJMHNXSPRQ-UWVGGRQHSA-N 281.356 0.821 0 40 CCAB COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccn1 28466569 BCICWMWGHSFITI-LBPRGKRZSA-N 291.307 0.899 0 40 CCAB O=C(C[C@H]1CNCCO1)NCc1cccc(F)c1 91299301 MMCKCMMHCCZMSB-LBPRGKRZSA-N 252.289 0.820 0 40 CCAB CC1CCN(C[C@@H](O)CN2CCc3c(ncn3C)C2)CC1 69463648 ILYLNAGSWAOQAO-CQSZACIVSA-N 292.427 0.871 0 40 CCAB Cc1cnn(C[C@H](C)N[C@H](C)C(=O)N2CCOCC2)c1 69560799 DCVYTXFZWYCKOV-QWHCGFSZSA-N 280.372 0.417 0 40 CCAB COC(=O)C1=NO[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 18007242 UNDOQJAZRSVHNE-MWLCHTKSSA-N 288.259 0.412 0 40 CCAB O=C1CN(NC(=O)Nc2ccccc2Cl)C(=O)N1 96997153 MMGGPFZNYMQSPX-UHFFFAOYSA-N 268.660 0.928 0 40 CCAB CC(C)[C@H](NCCn1ccnc1)C(=O)N1CCOCC1 97033571 MBJDGIVAOOAYRE-ZDUSSCGKSA-N 280.372 0.356 0 40 CCAB CN(C)[C@H](CNC(=O)CN1CC[C@H](O)C1)c1ccccc1 97163454 MWODVOUYTJBMGJ-LSDHHAIUSA-N 291.395 0.472 0 40 CCAB O=C(COCCc1ccccc1)N1CCN(CCO)CC1 75604886 JWKGZGVZECIKCO-UHFFFAOYSA-N 292.379 0.382 0 40 CCAB CCS(=O)(=O)C[C@@H](C)NC(=O)NCc1ccco1 75611584 FXLXYILXHXKKMA-SECBINFHSA-N 274.342 0.902 0 40 CCAB COC[C@@H](O)CN1CCC[C@@H](C(=O)NCC(F)(F)F)C1 195531520 VAWTWTPOANUCQY-ZJUUUORDSA-N 298.305 0.384 0 40 CCAB C[C@H]1OCCN(C(=O)Cc2cnn(C)c2)[C@@H]1C(=N)O 330587374 OAXAPVYKMAMFHL-KCJUWKMLSA-N 266.301 0.114 0 40 CCAB Cc1nnn2c1CO[C@H](CNCc1ccncc1)C2 96199156 ZZCITCQBXFRGDB-GFCCVEGCSA-N 259.313 0.670 0 40 CCAB CCCCN(C)C[C@@H]1OC[C@H](NC(=O)NC(C)C)[C@H]1O 514289610 WPABHYQANRENHW-RWMBFGLXSA-N 287.404 0.554 0 40 CCAB biogenic,in-vitro CN1CC[C@]2(C1)C(=O)NC[C@@H]2COc1ccccn1 96218192 UVGSMQJYJLHLDS-BXUZGUMPSA-N 261.325 0.528 0 40 CCAB CCOc1cc(N2C[C@H]3[C@@H](C2)OCCN3C)ncn1 97096793 JVWORGLHWKDCDP-WDEREUQCSA-N 264.329 0.395 0 40 CCAB CC(C)CC(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1 96145580 OYSZCBATVZEFRE-VXGBXAGGSA-N 288.413 0.915 0 40 CCAB COCc1noc([C@H](C)N[C@@H]2CCCC[C@H]2C(N)=O)n1 253370421 QTKBYEMQKUSUCP-IVZWLZJFSA-N 282.344 0.911 0 40 CCAB CN(C[C@@]1(O)CCN(c2cnccn2)C1)C(=O)CC1CC1 257289113 PXAIUBHUJCROON-HNNXBMFYSA-N 290.367 0.676 0 40 CCAB O=C1CCCN1CC(=O)N1CCO[C@@H](c2ccncc2)C1 257329885 XLXVLVXMAKGVNW-CYBMUJFWSA-N 289.335 0.604 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)NCc1ccc(F)cc1 43026111 AFLVPXRUYLRSEX-NSHDSACASA-N 265.288 0.985 0 40 CCAB CC(C)(C)SCC(=O)NCCn1cnccc1=O 585141035 NUSJSOSWLGNGDT-UHFFFAOYSA-N 269.370 0.891 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)NCc1ccnc(OC)c1 29733838 FYDYCQXMAGIPLI-SECBINFHSA-N 280.328 0.414 0 40 CCAB COC(=O)[C@@]1(C)C[C@@H](O)CN1C(=O)OC(C)(C)C 39000298 CTBPJCTYTFHHRY-PRHODGIISA-N 259.302 0.920 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)c1ccnc(N(C)C)c1 89938729 HBSPOHIWMJDYID-LLVKDONJSA-N 262.357 0.924 0 40 CCAB Cc1noc(-c2cccnc2NC[C@@H](O)CO)n1 97103094 KMTAWHLKWSWGCY-MRVPVSSYSA-N 250.258 0.205 0 40 CCAB CCN1C[C@H](C(=O)NCc2cccnc2N(C)C)CC1=O 43056806 XVZBDPGBBMJWHT-GFCCVEGCSA-N 290.367 0.632 0 40 CCAB CC1(C)O[C@H]2[C@@H](O)[C@H](CNC(=O)c3ccccc3)O[C@@H]2O1 5063304 KSJJBBYXAUEDAV-ZJQBRPOHSA-N 293.319 0.654 0 40 CCAB C[C@H]1CCCN(C(=O)CSc2nc(N)cc(N)n2)C1 417996 BSSJHIFMUOJUSI-QMMMGPOBSA-N 281.385 0.992 0 40 CCAB CC[C@H](C)CN1C[C@H]2C(=O)NC3(CCNCC3)[C@H]2C1 2056226322 PIEKVFUSXJDXRW-XQQFMLRXSA-N 265.401 0.833 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc(O)nn1 1614932469 AKVWRMAWBHTGKC-HOSYDEDBSA-N 279.296 0.201 0 40 CCAB Cc1c(-c2csc(N)n2)nnn1-c1nonc1N 4622741 DMSYHFKALFGPJI-UHFFFAOYSA-N 264.274 0.247 0 40 CCAB CCS(=O)(=O)NCc1nnnn1-c1ccccc1 10594545 ZZDIECRMTLJKLB-UHFFFAOYSA-N 267.314 0.102 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)n2nc(C3CC3)ccc2=O)n[nH]1 575619060 FQKQOBIGGMOJNR-SECBINFHSA-N 287.323 1.352 0 40 CCAB C[C@@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc2c(c1)COC2 78898968 LBJVZMBXQFKYIF-YGRLFVJLSA-N 296.392 0.945 0 40 CCAB CC[C@H]1CN(C(=O)C2=COCC2)C[C@@H]1N1CCOCC1 84735676 RVHBBAVQUDBSHL-JSGCOSHPSA-N 280.368 0.860 0 40 CCAB Cc1nc(N2CC[C@@H](S(N)(=O)=O)C2)c2cc[nH]c2n1 79047746 QJXPWZOBHZYFDJ-MRVPVSSYSA-N 281.341 0.134 0 40 CCAB Cn1nnnc1SCCN1C(=O)c2ccccc2C1=O 3336621 OSDSNSFMLBPLJV-UHFFFAOYSA-N 289.320 0.598 0 40 CCAB COc1cccc(CNC(=O)C(=O)NC(C)C)c1 6327628 YITVIVKQBRCZPZ-UHFFFAOYSA-N 250.298 0.836 0 40 CCAB Cc1ccc(CN2C(=O)CS(=O)(=O)[C@@H](C)C2=O)cc1 1396915 ZVRSXYGRYXPPCD-JTQLQIEISA-N 281.333 0.667 0 40 CCAB C[C@@H](C(=O)NC(N)=O)N(C)Cc1ccc2c(c1)OCCO2 25045126 SQGSAEDXMNHLMR-VIFPVBQESA-N 293.323 0.473 0 40 CCAB O=C(COc1ncccn1)NCCCn1ccnc1 56906855 RNOFRZOZKMIGOL-UHFFFAOYSA-N 261.285 0.258 0 40 CCAB CCN1CCN(c2cc(=O)n3ccccc3n2)CC1 3241656 UOQUAJWIQFNIJH-UHFFFAOYSA-N 258.325 0.836 0 40 CCAB Cc1cc(=O)nc(-n2nc(C)c(CCC(=O)O)c2C)[nH]1 26421805 RVWRVGMQONRECI-UHFFFAOYSA-N 276.296 0.898 0 40 CCAB COC(CNS(=O)(=O)c1cccc(C)c1)OC 57382634 AXYZBEOODXPPCF-UHFFFAOYSA-N 259.327 0.892 0 40 CCAB CC(=O)[C@H](C)n1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O 9789654 KVBJYWBWRMXKGA-ZETCQYMHSA-N 290.279 0.399 0 40 CCAB C[C@H](CO)NC(=O)Nc1cccnc1-n1cccn1 48199069 VCCCNMLNBWUQSJ-SECBINFHSA-N 261.285 0.770 0 40 CCAB NC(=O)c1ccc(OCC(=O)NC[C@@H]2CCCCO2)cc1 58407313 JFJHBIDLHNJUGF-ZDUSSCGKSA-N 292.335 0.850 0 40 CCAB C[C@@H]1CN(C(=O)Cn2cnc3sccc3c2=O)CCO1 10620506 YHHJFHFZWFJFLM-SECBINFHSA-N 293.348 0.705 0 40 CCAB c1ccc(Cn2nnc3c(N4CCNCC4)ncnc32)cc1 11920058 ZYNHVOMFAZYLHZ-UHFFFAOYSA-N 295.350 0.679 0 40 CCAB C[C@H]1Cc2cc(C=C3C(=O)NC(=O)NC3=O)ccc2O1 10298655 YWAZVFNWVVXALE-ZETCQYMHSA-N 272.260 0.759 0 40 CCAB Cn1ncc2c1ncn1nc(Cn3cc(Cl)cn3)nc21 2802183 JEUHMYJPRFPBFW-UHFFFAOYSA-N 288.702 0.909 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@@]2(C)CCCNC2)C1 62857254 DICUQULOLIEPIA-OCCSQVGLSA-N 267.373 0.503 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1cccnc1 13719959 RQZQHWZJZBYEOH-LBPRGKRZSA-N 276.340 0.621 0 40 CCAB COCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1 13878672 YNFXXYDWQRUOLU-UHFFFAOYSA-N 266.326 0.789 0 40 CCAB CC(=O)N1CCCN(C(=O)Nc2nncs2)CC1 65575180 CAXCAJAXTJAFDH-UHFFFAOYSA-N 269.330 0.624 0 40 CCAB COCCOCCCC(=O)N[C@@H]1CCC[C@H]1C(=O)O 95424740 DVNRWLFJSLDONW-GHMZBOCLSA-N 273.329 0.799 0 40 CCAB Cn1ncnc1-c1ccnc(NCC2(CO)CCC2)n1 23506250 ZWXONEPAASXMRB-UHFFFAOYSA-N 274.328 0.847 0 40 CCAB c1cnn(C[C@@H]2CN(Cc3nnnn3C3CC3)CCO2)c1 69420349 ZPFZZXIGQMMSLE-LBPRGKRZSA-N 289.343 0.106 0 40 CCAB CC(=O)N1CCC[C@@]2(C1)CN(C(=O)[C@@H]1CCCO1)CCO2 63527713 GATRCBHPOVCPCS-DZGCQCFKSA-N 296.367 0.405 0 40 CCAB C[C@@H](CCCO)NS(=O)(=O)N1CCCCC1 87361239 JMSMNHGULPSICQ-JTQLQIEISA-N 250.364 0.468 0 40 CCAB CCCn1nc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)ccc1=O 97055683 WBVAXVCVOXJMFY-ZJUUUORDSA-N 293.323 0.636 0 40 CCAB COc1ccc(CCC(=O)N2CCOC[C@H]2C(=O)O)cc1 88374125 ZBCNTGXYCCJFSL-ZDUSSCGKSA-N 293.319 0.940 0 40 CCAB CN(CCCOc1ccccc1)C(=O)[C@H]1CNC(=O)N1 89346066 ARMSTXCXKGFUFQ-GFCCVEGCSA-N 277.324 0.595 0 40 CCAB COCC(=O)NCc1cccc(NS(C)(=O)=O)c1 25238693 WVSAELWHEUXUHD-UHFFFAOYSA-N 272.326 0.321 0 40 CCAB CC(C)(C)c1cc(=O)[nH]c(N2CCN(CCO)CC2)n1 22225434 FNRBQRDSPVWKOH-UHFFFAOYSA-N 280.372 0.182 0 40 CCAB C[C@H](O)C(=O)N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 305741702 GGNPBKDXYLXLBN-XDQVBPFNSA-N 264.369 0.724 0 40 CCAB CCc1nnc(SCC(=O)Nc2ncccc2C)n1N 409166005 BTRGBFSBBLCTAV-UHFFFAOYSA-N 292.368 0.989 0 40 CCAB CCN1CCN(c2ccc(N)cc2-n2cnnc2)CC1 70461819 BQFSECRWYIOEGG-UHFFFAOYSA-N 272.356 0.991 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)C1(c2ccccc2)CC1 61618323 SANYIDZCFPJGMP-STQMWFEESA-N 260.337 0.821 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)C(=O)O 218028051 AGHDKOQXGORWCF-UMNHJUIQSA-N 269.322 0.369 0 40 CCAB O=C(CN1CC(O)C1)NCCc1ccc(F)cc1 71214658 VCUITLPPHNFQIP-UHFFFAOYSA-N 252.289 0.161 0 40 CCAB COc1cc([C@@H]2NC(=S)N=C(N)N2)cc(OC)c1OC 34926980 WPZCJULRKACUJT-JTQLQIEISA-N 296.352 0.503 0 40 CCAB O=C(CCc1nc(-c2cccnc2)no1)N1CCOCC1 46895503 VMCOWELKWXHSRR-UHFFFAOYSA-N 288.307 0.923 0 40 CCAB O=C(NCc1cccnc1)N1C[C@H]2C[C@@H](F)[C@@H](O)[C@H]2C1 96205736 SUZIRBRIIBOETG-XQHKEYJVSA-N 279.315 0.942 0 40 CCAB CCN1CCNC(=O)C12CCN(C(=O)c1ccco1)CC2 96230152 KOZJNIFPLNEWPH-UHFFFAOYSA-N 291.351 0.706 0 40 CCAB CC(C)Cc1nn(CCO)c(N)c1S(C)(=O)=O 96527386 VVQQRDRQUURJLC-UHFFFAOYSA-N 261.347 0.060 0 40 CCAB CO[C@@H]1COC2(CCN(S(=O)(=O)N(C)C)CC2)C1 96217171 NCDASGROICXTCH-JTQLQIEISA-N 278.374 0.063 0 40 CCAB Cc1cnc(CN2CC[C@@H]3OCC(=O)N(C)[C@H]3C2)cn1 257244480 ILNPDDNNQPCJBE-STQMWFEESA-N 276.340 0.217 0 40 CCAB Cc1c[nH]c([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1 257299109 ROTSFTYUJRQDGB-JTQLQIEISA-N 295.368 0.977 0 40 CCAB CS(=O)(=O)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1 257222621 DUBCPGSSGHSIFG-ZIAGYGMSSA-N 296.392 0.049 0 40 CCAB O=C(COc1cccc(F)c1)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257231717 GHXSPPJUZGNIDT-YRGRVCCFSA-N 283.299 0.595 0 40 CCAB CC(=O)N1CCN(C(=O)NC2CCOCC2)CC1 62072016 BUXPPUDPULPHMG-UHFFFAOYSA-N 255.318 0.039 0 40 CCAB Cc1nccc(C(=O)N2CCO[C@@H](c3nc(C)n[nH]3)C2)n1 76045136 DUURGPIABXPMEA-LLVKDONJSA-N 288.311 0.425 0 40 CCAB Cc1cnn(CC2CN(C(=O)N3CCOCC3)C2)c1 1889138995 USPAWHFKDULTKS-UHFFFAOYSA-N 264.329 0.576 0 40 CCAB CN(CC(=O)O)S(=O)(=O)c1cccc2cccnc12 2928698 YDQWODRHGHBIJO-UHFFFAOYSA-N 280.305 0.940 0 40 CCAB COCCNC(=O)NC[C@@H](CCSC)OC 1775969718 ICSUBYJSQHFETD-SECBINFHSA-N 250.364 0.700 0 40 CCAB C[C@H](OC(=O)CCc1ccccc1)C(=O)NC(N)=O 5367780 RVXIZMLGRVMRBK-VIFPVBQESA-N 264.281 0.746 0 40 CCAB CS(=O)(=O)c1ccccc1N1CCN(CCO)CC1 15443168 BOKCECYUMLGFQV-UHFFFAOYSA-N 284.381 0.204 0 40 CCAB C[C@H]1CN1C(=O)OCCOCCOC(=O)N1C[C@H]1C 17315455 SPMJQNSNCJNFFL-XYAOECAESA-N 272.301 0.684 0 40 CCAB Cc1nc(C)c(C(=O)NCCN2CCN(C)CC2)s1 19560303 HMERPOAEPMUQDU-UHFFFAOYSA-N 282.413 0.737 0 40 CCAB CN([C@H]1CCCN(c2ncncc2F)C1)S(C)(=O)=O 1888843678 RGFXENBXHHNCBW-VIFPVBQESA-N 288.348 0.476 0 40 CCAB O=C1CN(C(=O)c2cccc3c2OCCO3)CCN1 49398424 KFXSBMQORRWSIE-UHFFFAOYSA-N 262.265 0.030 0 40 CCAB COc1cc(C(C)=O)ccc1OC[C@@H](O)Cn1cncn1 4727743 IHWQZCCPAFDDMU-LBPRGKRZSA-N 291.307 0.929 0 40 CCAB biogenic O=C(Cn1nc(C2CC2)ccc1=O)N[C@@H]1CCSC1=O 575620485 RFKHXSLXDUNKSO-SNVBAGLBSA-N 293.348 0.269 0 40 CCAB O=C(c1ccsc1)N1CC(CN2C(=O)CCC2=O)C1 585148728 DRIRWFMYKVSPFQ-UHFFFAOYSA-N 278.333 0.969 0 40 CCAB CC[C@@H](C)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100314785 XTVCCEKQOMHQJX-YANYRWCTSA-N 251.282 0.652 0 40 CCAB C[C@H](C(N)=O)N1CCN(Cc2cn3ccccc3n2)CC1 40477490 BPTGMNNSZKRZSQ-GFCCVEGCSA-N 287.367 0.326 0 40 CCAB C[C@H](NC(=O)CN1CCn2cccc2[C@H]1C)C(=O)N(C)C 51499058 GIGSVJGXLFTMON-NWDGAFQWSA-N 292.383 0.458 0 40 CCAB NC(=O)C1CCN(C[C@@H](O)COCc2ccccc2)CC1 23387092 KMJIEGAWAVMXSC-OAHLLOKOSA-N 292.379 0.761 0 40 CCAB Nc1nonc1-n1nnc(C(=O)O)c1-c1ccccc1 52010 KHLKPBNYKKVIAM-UHFFFAOYSA-N 272.224 0.598 0 40 CCAB Cn1nccc1C(=O)NC1CCC(C(=O)O)CC1 37561629 DOPLWVQGWPWGGP-UHFFFAOYSA-N 251.286 0.793 0 40 CCAB O=C1SCC[C@H]1NS(=O)(=O)c1ccccc1 183145 ZQELFYFFCAVVSJ-SECBINFHSA-N 257.336 0.997 0 40 CCAB CCCn1nnnc1NC(=S)NC(=O)C(C)(C)C 569494 YYMILDPZQJKZOA-UHFFFAOYSA-N 270.362 0.942 0 40 CCAB Nc1nccnc1C(=O)Nc1ccc(-n2cncn2)nc1 12546110 DXTFPVCKZIATOO-UHFFFAOYSA-N 282.267 0.287 0 40 CCAB C[C@H]1NC(=O)N(C)[C@@H]2NC(=O)N(C)[C@@H](c3ccco3)[C@@H]21 4024755 SHKPILSSTFYILQ-PXIYARARSA-N 278.312 0.962 0 40 CCAB biogenic CS(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1 24927585 CXDKTIJHQAETSD-UHFFFAOYSA-N 284.362 0.923 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCO[C@@H](CN(C)C)C2)on1 106787230 ARJPTMIXUUAMHN-NEPJUHHUSA-N 296.371 0.572 0 40 CCAB CCOCCCNC(=O)c1ccccc1-n1cnnn1 25529222 MRYWEMWYGKTEBS-UHFFFAOYSA-N 275.312 0.819 0 40 CCAB COCCN(C)S(=O)(=O)N[C@@H]1CN(C(C)C)C[C@@H]1C 107355004 YCCYOZIBQIOXJZ-NWDGAFQWSA-N 293.433 0.128 0 40 CCAB CC(C)CN1CCO[C@@H](CNC(=O)Cn2cccn2)C1 48232201 IGKOAPGLUCDUDM-ZDUSSCGKSA-N 280.372 0.356 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cccnc1S 58394326 OXYUHEVSWYFEOQ-ZETCQYMHSA-N 272.351 0.287 0 40 CCAB CC(=O)OC[C@@H]1CCC(=C2C(=O)OC(C)(C)OC2=O)N1 102921122 CJGFOSCWUPZHBY-QMMMGPOBSA-N 283.280 0.392 0 40 CCAB CN(C)CCNC(=O)c1ccc2c(c1)N=C(O)CO2 60781245 BKYGLYAVXDCRJF-UHFFFAOYSA-N 263.297 0.958 0 40 CCAB CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 19720681 RELNUIGKIJCEPO-UHFFFAOYSA-N 254.355 0.764 0 40 CCAB COC(=O)N[C@H](C(=O)Nc1cc(C(N)=O)n(C)c1)C(C)C 66620411 HDLMDEVQAUVFCN-JTQLQIEISA-N 296.327 0.443 0 40 CCAB CCOC(=O)CN(C)CC(=O)NCc1ccco1 16340576 IUOIZMMARJVNGN-UHFFFAOYSA-N 254.286 0.391 0 40 CCAB C[C@H](C(N)=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1 71833222 MNYLZKJOFYRTCC-LLVKDONJSA-N 293.342 0.386 0 40 CCAB CC(C)c1nnc2n1CCN(C(=O)c1ccn[nH]1)C2 71864906 AQPQLDMKWAFGMD-UHFFFAOYSA-N 260.301 0.781 0 40 CCAB CN1CCO[C@@H](CNCc2nc(-c3ccoc3)no2)C1 69589908 ZHLMPZBNSJZWBE-NSHDSACASA-N 278.312 0.750 0 40 CCAB Cc1ccc2c(c1)n(CC(=O)O)c(=O)n2CC(=O)O 9607723 BQYICVQWKSSBJT-UHFFFAOYSA-N 264.237 0.281 0 40 CCAB COCC[C@@H](C)NC(=O)NC[C@@H](c1cnn(C)c1)N(C)C 72287715 FMTBKWVHEAXQAR-YPMHNXCESA-N 297.403 0.747 0 40 CCAB CCc1nnsc1C(=O)N1CCC[C@H](NC)C1 87455564 QKVAKEIWYQCSEF-QMMMGPOBSA-N 254.359 0.925 0 40 CCAB CC(C)c1nc(N(C)C)nc(N2CC(CO)C2)n1 97109586 DXRWVSIOQUAVJC-UHFFFAOYSA-N 251.334 0.490 0 40 CCAB Nc1nc(Cl)cc(N(CC(=O)NC2CC2)C2CC2)n1 95944997 CNSAOXDXMQPYGW-UHFFFAOYSA-N 281.747 0.960 0 40 CCAB NC(=O)c1ccc(C(=O)OCCC2OCCO2)cc1 95945145 BFBWDOJHAAHQIW-UHFFFAOYSA-N 265.265 0.705 0 40 CCAB Cc1cc(NC(=O)N2CCN(C)C[C@@H]2C)n(C)n1 89593875 OCXDRDQDANZQBD-JTQLQIEISA-N 251.334 0.896 0 40 CCAB C[C@@H](NC(=O)NCCn1ccnc1)[C@H]1CCCO1 89894337 KSGBTAFWGWSCKQ-GHMZBOCLSA-N 252.318 0.750 0 40 CCAB Cn1c(N2CCC(C(F)(F)F)CC2)cc(=O)n(C)c1=O 663672204 XRAJUYQTWPARGF-UHFFFAOYSA-N 291.273 0.863 0 40 CCAB CN1Cc2ccnn2[C@H](CNC(=O)N2CCCC2)C1 306142450 WZMHXHWLKOUXFT-GFCCVEGCSA-N 263.345 0.675 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(CO)CO 218397917 IXDBZKXKJCINBU-MNOVXSKESA-N 274.313 0.307 0 40 CCAB NC(=O)CN1C(=O)N2CCCN=C2c2ccccc21 72373685 AFPVGFHOBCEGKS-UHFFFAOYSA-N 258.281 0.564 0 40 CCAB O=C(O)c1ccc(-n2cc(C(=O)O)c(C(=O)O)n2)cc1 72238874 CQXJGHQLBMPRMT-UHFFFAOYSA-N 276.204 0.967 0 40 CCAB O=C(C1=NNc2ccccc2S1(=O)=O)N1CCOCC1 49402796 BQUGANUXZXXEIC-UHFFFAOYSA-N 295.320 0.058 0 40 CCAB CC1(C)C(=O)[C@]2(C(=O)N3CCNCC3)CC[C@H]1C2 85385544 SOOJMVUQHXUCBV-HZMBPMFUSA-N 250.342 0.814 0 40 CCAB COCCCNC(=O)CN(C)c1cc(C)ccn1 195539152 JGYJURALXBGBJC-UHFFFAOYSA-N 251.330 0.979 0 40 CCAB O=C(CCc1ccsc1)NC[C@]1(O)CCOC1 95438468 LRJNXUHETJFVFI-GFCCVEGCSA-N 255.339 0.948 0 40 CCAB CC[C@H](O)Cn1nc(C)nc1-c1cnc(NC)nc1 96164178 COBDTMLATNWMFI-JTQLQIEISA-N 262.317 0.856 0 40 CCAB O=C1CN(Cc2ccccc2)CC(=O)N2CCCN12 90659632 WRDMCKQOMLUWAA-UHFFFAOYSA-N 259.309 0.478 0 40 CCAB C[C@@H](CO)CNC(=O)CNC(=O)c1ccc(F)c(F)c1 96486093 PTDZIHIQSCVOHV-MRVPVSSYSA-N 286.278 0.439 0 40 CCAB OCCN1CCC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1 96223694 RVXZKHAPGIFLOJ-GXTWGEPZSA-N 278.356 0.504 0 40 CCAB CC(C)C[C@H](NC(=O)c1ccc2nccn2c1)C(N)=O 91770218 MTPKRBZRFHPAIQ-NSHDSACASA-N 274.324 0.964 0 40 CCAB Cc1ncc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 257248906 JFTOKFSOCBAKRN-KBPBESRZSA-N 263.341 0.901 0 40 CCAB Cn1nc(C(F)(F)F)cc1CNCCN1CCOCC1 256049594 AOZXOBUTEMASSI-UHFFFAOYSA-N 292.305 0.861 0 40 CCAB CCCCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2 575403596 HORSWYVMOSCOSW-GFCCVEGCSA-N 297.399 0.176 0 40 CCAB NC(=O)C[C@H]1CCCN(c2ccnc(C(=O)O)c2)C1 650765422 NRYFSPWABPFWCY-SECBINFHSA-N 263.297 0.872 0 40 CCAB CC(=O)N1CC(C(=O)N2CCN(c3ccccc3)CC2)C1 70644105 YKYCASKEHXGNRI-UHFFFAOYSA-N 287.363 0.814 0 40 CCAB O=C(N[C@H]1CCNC[C@H]1O)OCc1ccccc1 145462393 QAECDNDIJKFMPR-NWDGAFQWSA-N 250.298 0.636 0 40 CCAB C[C@@H](C(=O)N1CCn2cnnc2C1)n1nnc2ccccc21 19079534 GMFVIGRTPYPWML-JTQLQIEISA-N 297.322 0.626 0 40 CCAB Cc1nc(C)c(CC(=O)NC[C@H]2CCCO2)c(=O)[nH]1 19937392 DCATVUGZOFRICM-SNVBAGLBSA-N 265.313 0.224 0 40 CCAB CCOCC(=O)NCc1nc(-c2cnn(C)c2)no1 575414641 RNBLKLALFGMZHF-UHFFFAOYSA-N 265.273 0.123 0 40 CCAB NS(=O)(=O)c1ccc(CCNc2ncccn2)cc1 7777714 GSVSBYKOOWUEFT-UHFFFAOYSA-N 278.337 0.779 0 40 CCAB COCCNC(=O)Cc1ccc(NC(C)=O)cc1 13717172 XARFYPKNTJBQJX-UHFFFAOYSA-N 250.298 0.950 0 40 CCAB CC(=O)N[C@H]1CCc2onc(C(=O)N3CCCC3)c2C1 2055739324 RDRTYMNNEFHYRP-JTQLQIEISA-N 277.324 0.904 0 40 CCAB O=C(CCF)N1CCc2nnc(Cn3cccn3)n2CC1 2055713321 ANTUYLPQLPNNJF-UHFFFAOYSA-N 292.318 0.267 0 40 CCAB CC(=O)N1CCC2(CC1)C[C@@H](N1CCOCC1)CO2 2055837478 JWPXJXASIOLGNQ-CYBMUJFWSA-N 268.357 0.489 0 40 CCAB O=C(O)C1=C[C@@H](c2ccc3c(c2)OCO3)n2ncnc2N1 100244251 VSRVPWZEONYJEP-VIFPVBQESA-N 286.247 0.990 0 40 CCAB CCC(CC)NC(=O)CN1CCN(C(=O)N(C)C)CC1 40513764 BMRPHWGPLDTLRT-UHFFFAOYSA-N 284.404 0.590 0 40 CCAB Cc1ccccc1CN1CCN(CC(=O)O)C(=O)C1=O 21925572 JSSPWNQONRNQAY-UHFFFAOYSA-N 276.292 0.250 0 40 CCAB O=C(NCCCn1nc2ccccn2c1=O)[C@@H]1CCCO1 53158355 HFQDMWQTTCZHTF-NSHDSACASA-N 290.323 0.181 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)Cc1c(C)nn(C)c1C 22318268 AWHDAXUVMPNVCL-VIFPVBQESA-N 266.345 0.220 0 40 CCAB O=C([C@H]1CCCN1C(=O)[C@H]1CCCO1)N1CCSCC1 78648542 HZOFEGDWSUTSOJ-VXGBXAGGSA-N 298.408 0.732 0 40 CCAB Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1=O 3352427 ZAJIPRWFUFDEOX-UHFFFAOYSA-N 287.275 0.804 0 40 CCAB OC[C@@H]1CCCN(c2cc(N3CCC[C@H](O)C3)ncn2)C1 108075257 AIHCIJFXGPRHAW-OLZOCXBDSA-N 292.383 0.646 0 40 CCAB COCc1nc2n(n1)CCC[C@@H]2N[C@H]1C[C@@H](C)N(C)C1 108116459 LNQJVUPBNCJHBC-WOPDTQHZSA-N 279.388 0.942 0 40 CCAB CC(C)(C)[C@H]1CCN(c2ccc3nnnn3n2)C[C@H]1O 108173423 ZLYMSKADXJDYOA-VHSXEESVSA-N 276.344 0.753 0 40 CCAB COCCN1CCCN(C(=O)c2cc(C)no2)CC1 48251897 PKJHAGKWMNEQAB-UHFFFAOYSA-N 267.329 0.777 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@H]1CCN2CCCC[C@H]12 48275520 KDYDEFQTULQMAP-NWDGAFQWSA-N 275.418 0.788 0 40 CCAB COCCCNC(=O)NCCSc1nccn1C 72274722 VPFZVPNSAHMXJK-UHFFFAOYSA-N 272.374 0.848 0 40 CCAB Cc1cc(NC(=O)CCN2CCCC[C@@H]2C(N)=O)no1 48303880 AFBXOADCWQPGMN-SNVBAGLBSA-N 280.328 0.651 0 40 CCAB C[C@@H](NC(=O)N1CCC1)c1cccc(S(N)(=O)=O)c1 45125809 HOHNCRSEOBSJRY-SECBINFHSA-N 283.353 0.810 0 40 CCAB CCOc1ccc(-n2ncc3c(=N)n(N)cnc32)cc1 103707199 HOMDDKGLRNOPPL-UHFFFAOYSA-N 270.296 0.814 0 40 CCAB CCN(CC)C(=O)[C@@H]1CSCN1S(=O)(=O)CC 84765824 WJCKRWIMRQWOHV-VIFPVBQESA-N 280.415 0.579 0 40 CCAB C[C@H](NC(=O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O)[C@@H]1CCCO1 102305643 UJGOJRKBMOWWKF-KUYXLPFXSA-N 281.308 0.324 0 40 CCAB C[C@H]1CO[C@H](C)CN1C(=O)CN1CCSC1=O 45447589 CWAVALIMAUIOKF-DTWKUNHWSA-N 258.343 0.791 0 40 CCAB CC(C)C[C@H](NC(=O)NCCN1CCOCC1)C(=O)O 2405504 QVQKFZOITRQANP-NSHDSACASA-N 287.360 0.117 0 40 CCAB CC(C)NC(=O)CSc1nc2ccccc2c(=O)n1N 11520588 YJJDLZLRJJLCDB-UHFFFAOYSA-N 292.364 0.727 0 40 CCAB NC(=O)NC(=O)CN1CCO[C@H](c2ccc(F)cc2)C1 29538146 BSQMAFPDNUYWQI-NSHDSACASA-N 281.287 0.394 0 40 CCAB NC(=O)COc1cn(-c2ccccc2)nc1C(=O)O 37010726 CQDUGAYOEWOMBC-UHFFFAOYSA-N 261.237 0.435 0 40 CCAB Cc1cc(C)n(C[C@H](C)CNC(=O)[C@H]2CCC(=O)NC2)n1 48401820 YCWUTGQNJHCVPR-MFKMUULPSA-N 292.383 0.778 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCc2ccccc2C1 12915787 HXBSKJIBOCPLNT-UHFFFAOYSA-N 285.303 0.122 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)CS(C)(=O)=O)c1C 49003166 CCKMUOJILLHZJJ-UHFFFAOYSA-N 273.310 0.645 0 40 CCAB O=C(Cn1cnc2ccccc2c1=O)NC1=NCCS1 5171828 FJSJFIZRRBTYAH-UHFFFAOYSA-N 288.332 0.616 0 40 CCAB CC[C@H]1CO[C@H](C)CN1Cc1nc2c(cnn2C)c(=O)[nH]1 65415574 FIAJYRBZFBNLAT-ZJUUUORDSA-N 291.355 0.656 0 40 CCAB CCCCCn1c(=O)[nH]c(C)c(CC(=O)O)c1=O 20156512 ZZBYZZNHKMUBDM-UHFFFAOYSA-N 254.286 0.662 0 40 CCAB CCCS(=O)(=O)c1nnnn1-c1ccc2c(c1)OCO2 96288816 JSJJVZRLXJNEHR-UHFFFAOYSA-N 296.308 0.575 0 40 CCAB Cc1nc(-c2ccccc2)cc2nn(CC(N)=O)c(=O)n12 67239729 LZTJFTSCPJKYHM-UHFFFAOYSA-N 283.291 0.352 0 40 CCAB CN1[C@H]2CC[C@@H]1CN(C(=O)c1nnc3n1CCCC3)CC2 67674046 YYJQNWGCMKQZGZ-NWDGAFQWSA-N 289.383 0.923 0 40 CCAB CCO[C@H]1C[C@H](NC(=O)Cn2cnnn2)C12CCCC2 96432485 JZOKAPXMDGDABC-QWRGUYRKSA-N 279.344 0.527 0 40 CCAB O=C(CN1CSCC1=O)NO[C@H]1CCCCO1 95393496 KLPOQMLWMVYRBJ-JTQLQIEISA-N 260.315 0.094 0 40 CCAB C[C@H](O)CN1CCN(C[C@@H](O)COCc2ccco2)CC1 71847293 HKJSFHJOHDDRBS-UONOGXRCSA-N 298.383 0.156 0 40 CCAB Cc1c(C(=O)N2CCC[C@H](C)[C@H]2CN)cnn1C 70175972 HHZQUXRIWGLYHS-JOYOIKCWSA-N 250.346 0.928 0 40 CCAB O=C1CCCCN1C1CCN(Cc2n[nH]c(=O)[nH]2)CC1 91592943 RFACARHIGVVQAB-UHFFFAOYSA-N 279.344 0.075 0 40 CCAB CC(C)(O)CN1CCN(C(=O)CC(F)(F)F)CC1 69741603 CAAIMTKEBROHCE-UHFFFAOYSA-N 268.279 0.854 0 40 CCAB C[C@H]1Cc2ccccc2N1C(=O)c1cn(C)c(=O)n(C)c1=O 96746933 VHPOIKZBCFPWJK-JTQLQIEISA-N 299.330 0.675 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCOC[C@H]2C(=O)O)cc1C 88376611 BQCYTJKRKCFQDU-LBPRGKRZSA-N 299.348 0.778 0 40 CCAB CNS(=O)(=O)CCC(=O)OCc1ccccc1 88613682 VUZHNCVQSGGBKO-UHFFFAOYSA-N 257.311 0.669 0 40 CCAB in-vitro COCc1nn(CC[S@@](=O)c2ccccc2)c(=O)o1 95990900 AIXCRNYZFDTTSX-IBGZPJMESA-N 282.321 0.791 0 40 CCAB CN(C)S(=O)(=O)NCC[C@H](O)c1ccccc1 89319505 TYGBHVASIGZFSG-NSHDSACASA-N 258.343 0.506 0 40 CCAB Cc1n[nH]c([C@H]2CN(Cc3noc(C4CC4)n3)CCO2)n1 76047931 WSBRRLUTHXWEPK-SNVBAGLBSA-N 290.327 0.947 0 40 CCAB CCN(CC)S(=O)(=O)c1ccc2nnn(CCN)c2c1 32918712 USTJDLIQSSWUTP-UHFFFAOYSA-N 297.384 0.421 0 40 CCAB Cc1cc(N(C)C)nc(C2CN(S(C)(=O)=O)C2)n1 72381736 ZIEOLCWBAKLYDR-UHFFFAOYSA-N 270.358 0.210 0 40 CCAB CCS(=O)(=O)N1CCC[C@@H](c2ccnc(N)n2)C1 72350772 YMKYBCJKNFENOO-SECBINFHSA-N 270.358 0.588 0 40 CCAB CC(C)N(C)CC(=O)N1CCN(C2=NC[C@H](C)S2)CC1 73118169 ZQXCQLMICABQHH-LBPRGKRZSA-N 298.456 0.962 0 40 CCAB CC(=O)N1CCCC[C@@H]1CN(CC(=O)O)C1CC1 79405139 RYTWNTJQHZGYQQ-GFCCVEGCSA-N 254.330 0.936 0 40 CCAB O=C(NC[C@H](O)c1ccoc1)C(=O)Nc1ccon1 75171920 JAIWKUCRNFAMNC-QMMMGPOBSA-N 265.225 0.056 0 40 CCAB CNC(=O)C1CCN(c2ccc3nncn3n2)CC1 45053624 KUKMRCPUQJVOFU-UHFFFAOYSA-N 260.301 0.087 0 40 CCAB O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)C1CC1 80935602 ASMQSCGMRKOIOW-LBPRGKRZSA-N 281.333 0.990 0 40 CCAB Cc1nc2c(NCCCN3CCOCC3)ncnc2[nH]1 41121365 WNPWHVSDTJYFHA-UHFFFAOYSA-N 276.344 0.796 0 40 CCAB CC(C)NC(=O)c1cccnc1N1CCN(CCO)CC1 49022508 UVXRMRAFQFMKQR-UHFFFAOYSA-N 292.383 0.334 0 40 CCAB CN(C)C(=O)c1cnn2c([C@@H]3CCCNC3)ccnc12 234222876 OANMBQOQOAGKNP-SNVBAGLBSA-N 273.340 0.898 0 40 CCAB CCCN1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1 514288965 DOTJHKBFQGCTDJ-PWSUYJOCSA-N 282.365 0.820 0 40 CCAB biogenic,in-vitro CNC(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1 96042650 JLJKVJWANRAWNC-FOGDFJRCSA-N 294.330 0.593 0 40 CCAB CCn1nc2n(c1=O)CCN(Cc1ccccc1F)C2=O 98213069 YEOLRMDBLSZWCF-UHFFFAOYSA-N 290.298 0.860 0 40 CCAB CC(=O)N1CCOC[C@H]1c1nccc(N2CCOCC2)n1 96220630 UEJJNBUWIPRNBX-LBPRGKRZSA-N 292.339 0.233 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccccc1F 96525238 OTOXCZPXHIRPDD-GHMZBOCLSA-N 261.318 0.621 0 40 CCAB C[C@@](Br)([C@H](O)C1CC1)S(C)(=O)=O 96521319 KXIKRTIOZJQRJV-RQJHMYQMSA-N 257.149 0.913 0 40 CCAB CC(=O)N1CCC2(CC1)C(=O)N(CC1CC1)CCN2C 96230125 WITWDIHGUJGJJH-UHFFFAOYSA-N 279.384 0.552 0 40 CCAB COC[C@H]1CN(C(=O)CN(C)C)Cc2cnn(C)c21 96198223 HGRXOKNCWQDGJW-LLVKDONJSA-N 266.345 0.054 0 40 CCAB C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)[C@@H]2CCCOC2)CC1=O 96432024 SOHWPTLYIMXMOA-KKOKHZNYSA-N 266.341 0.539 0 40 CCAB CNC(=O)c1cc2c(nc1NC(C)C)CCNCC2 96260417 FZQTWVYRMJMBGG-UHFFFAOYSA-N 262.357 0.950 0 40 CCAB O=C(NCC(=O)N1CCCCC1)[C@@H](O)c1ccccc1 95450368 DLQVKDXTGHDGDV-AWEZNQCLSA-N 276.336 0.849 0 40 CCAB CCOC(=O)c1cnn2c(=O)[nH]c(SC)nc12 95914990 PAZWPXHWTNWXHD-UHFFFAOYSA-N 254.271 0.316 0 40 CCAB COc1cccc(OCC(=O)N2C[C@@H](O)C[C@@H]2C(=O)O)c1 95883183 ZZSTZLDLSDXEFN-JOYOIKCWSA-N 295.291 0.120 0 40 CCAB CCc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@H]32)cc1 253605430 GAMDNTJPXDASHP-CHWSQXEVSA-N 294.376 0.901 0 40 CCAB CCS(=O)(=O)NCc1ccnc([C@@H]2CCCOC2)n1 257335396 YJYRUKGZJLKWJY-SNVBAGLBSA-N 285.369 0.810 0 40 CCAB CC(=O)N1CCN(CCC(N)=O)C[C@H]1c1ccccc1 257266723 MEEWAUSAKBFTLI-AWEZNQCLSA-N 275.352 0.767 0 40 CCAB Cn1cncc1CN1CC[C@H](O)[C@]2(CCCO2)C1 257317685 VKUDGCQELGBPLK-STQMWFEESA-N 251.330 0.536 0 40 CCAB CCOCC(=O)NC[C@H](O)c1ccc(N(C)C)cc1 90611622 YPBPDUMABIAPSE-ZDUSSCGKSA-N 266.341 0.939 0 40 CCAB Cn1ncc(C(=O)NCC2CCNCC2)c1-n1cccc1 297181570 LDMCOYNHIBHIJJ-UHFFFAOYSA-N 287.367 0.940 0 40 CCAB O=C(c1ccncc1)N1Cc2ccnn2CC[C@@H]1CO 585097206 ITIOGPXASDNXHU-CYBMUJFWSA-N 272.308 0.685 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)CCc2cnn(C)c2)CC1 69901529 CGHSOMJHOVSZOW-AWEZNQCLSA-N 294.399 0.268 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/c2ccc(F)cc2)C1=O 5018748 BRNHSDNJWUOPSB-WEVVVXLNSA-N 264.212 0.803 0 40 CCAB Cc1nsc(N2CCN([C@H](C)C(=O)NC(C)C)CC2)n1 1888885497 MACGZQDEXSWPNR-SNVBAGLBSA-N 297.428 0.882 0 40 CCAB COc1ccc([N+](=O)[O-])cc1/C=C(/C#N)C(=O)NC(N)=O 8159612 QSJAZDPAPXLLII-YWEYNIOJSA-N 290.235 0.705 0 40 CCAB CC(C)CCNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102402414 GWGUPRHKKJJNRE-AUZPSNTRSA-N 290.363 0.956 0 40 CCAB CCOC(=O)[C@](O)(NC(=O)C(F)(F)F)C(F)(F)F 2565122 RZWSTPBCQMBLEO-RXMQYKEDSA-N 283.124 0.479 0 40 CCAB CN(Cc1ccccc1)C(=O)CSc1nnnn1C 3530268 VWIKRIUWNOCLPZ-UHFFFAOYSA-N 277.353 0.961 0 40 CCAB COc1ccc(Cc2nc(N)nc(N)n2)cc1OC 5676201 KWGCUCVJBAUYCM-UHFFFAOYSA-N 261.285 0.644 0 40 CCAB O=C(NC1CCOCC1)NC1CN(c2cnccn2)C1 2086896675 LGDFWMSZPZWBDL-UHFFFAOYSA-N 277.328 0.143 0 40 CCAB C[C@H](C(=O)NC[C@H]1CCCO1)n1nc2c(cc1=O)CCC2 585150201 GHHLVILERACDBS-ZYHUDNBSSA-N 291.351 0.588 0 40 CCAB NC(=O)C(=O)NC[C@H](O)c1ccc(-c2ccsc2)o1 390832482 ZQFDVGMOMDZAHG-QMMMGPOBSA-N 280.305 0.643 0 40 CCAB Cc1cnc(N2CC(C(=O)N3CCOCC3)C2)nc1 2298034799 LOENPJHXKBQPHO-UHFFFAOYSA-N 262.313 0.080 0 40 CCAB C[C@@H](NC(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C(=O)O 5352767 YBQVTWAORGPJPA-KCJUWKMLSA-N 292.291 0.681 0 40 CCAB CCN1C[C@H](C(=O)NCc2cccc(C(=O)O)c2)CC1=O 37716620 WEXFONIVJVOCFZ-GFCCVEGCSA-N 290.319 0.869 0 40 CCAB COC(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100170829 KBVIPRCJINMKIJ-SCZZXKLOSA-N 274.232 0.104 0 40 CCAB CCOc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1 507488 RCDBCKRCWSWCQU-UHFFFAOYSA-N 262.265 0.758 0 40 CCAB CC(=O)c1c[nH]c(C(=O)NCCNc2cnccn2)c1 40512321 XAHIOAFDBINLRO-UHFFFAOYSA-N 273.296 0.849 0 40 CCAB Cn1ccc(NC(=O)CCNC(=O)c2ccco2)n1 32900117 VQERJKIZOFWPQS-UHFFFAOYSA-N 262.269 0.772 0 40 CCAB C[C@@H](Oc1ccc(F)cc1)C(=O)NS(C)(=O)=O 42278564 QEYHUKLYZAOXAG-SSDOTTSWSA-N 261.274 0.669 0 40 CCAB O=C1OCCN1CCN1CCC[C@@H]1[C@H](O)C(F)(F)F 77174637 KKBMDBPGXQYASG-BDAKNGLRSA-N 282.262 0.826 0 40 CCAB Cc1oc(C(=O)NC2CCCC2)cc1S(N)(=O)=O 78870086 ZNFYNMBGOQSPBS-UHFFFAOYSA-N 272.326 0.908 0 40 CCAB CCOC(=O)[C@H](CC)C1(CC)C(=O)NC(=O)NC1=O 1596680 VYXWLHFPMWRMKP-ZETCQYMHSA-N 270.285 0.338 0 40 CCAB O=C(Cn1ccnc1)NCC(=O)Nc1ccc(F)c(F)c1 12534935 ADNAKWVVEOGFPQ-UHFFFAOYSA-N 294.261 0.916 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]2[C@@]52CCCC[C@]412 104287637 KERNAUZBQLYRHV-SCECADFESA-N 271.320 0.510 0 40 CCAB Cc1ccc(S(=O)(=O)NCC(=O)N(C)C)s1 9254110 XOYAFECRYVPARZ-UHFFFAOYSA-N 262.356 0.423 0 40 CCAB Nn1cnn(CC(=O)Nc2nccs2)c1=S 2192666 HAVXDSQAFOCISV-UHFFFAOYSA-N 256.316 0.223 0 40 CCAB COc1cc(OC)c([C@@H]2C[C@@]2(N)C(=O)O)c(OC)c1 62712901 FEXGOERMPRYSLR-SDBXPKJASA-N 267.281 0.982 0 40 CCAB C[C@@H]1CN(C(=O)C2=NN(C)C(=O)CC2)[C@H](C)CO1 45448631 DJZXKNKXGMNZAQ-RKDXNWHRSA-N 253.302 0.230 0 40 CCAB Cn1c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc(=O)n(C)c1=O 2737146 MHJVJTIODYCDQI-NWDGAFQWSA-N 299.330 0.826 0 40 CCAB C[C@H](CNS(=O)(=O)N(C)C)N1CCc2ccccc21 46803039 DLIDCVSACCYOCP-LLVKDONJSA-N 283.397 0.834 0 40 CCAB CCCCCNC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O 95452828 QNYSHGHFMCMBFW-UHFFFAOYSA-N 296.371 0.902 0 40 CCAB O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccon1 14731842 RBVAVMNLKBFZJL-UHFFFAOYSA-N 270.252 0.967 0 40 CCAB CC(C)(CNc1cc(Cl)nc(N)n1)S(C)(=O)=O 93962517 VWNMDVFJCGBJKF-UHFFFAOYSA-N 278.765 0.947 0 40 CCAB CC(C)COC(=O)N1CCN(CCN2CCOCC2)CC1 71897004 TUKKJGSSGRMZQG-UHFFFAOYSA-N 299.415 0.729 0 40 CCAB CC(=O)N1CCCN(S(=O)(=O)c2cccs2)CC1 24710442 WPTIJAFQCLKEQY-UHFFFAOYSA-N 288.394 0.991 0 40 CCAB O=C(c1cccnc1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 95381651 HBOVQGJZSAQJHM-KGLIPLIRSA-N 275.352 0.753 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)[C@H](C)SC)CC1 71881935 CAPYIEPRCCSHBQ-NWDGAFQWSA-N 290.429 0.280 0 40 CCAB C/C=C/C=C/C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 69631409 VQYPGPDAVJIKKH-IYCKEKSSSA-N 298.408 0.496 0 40 CCAB CCCn1c(SCC(=O)N2CCCC2=O)n[nH]c1=O 8966166 ZIGPSMTUWWRTMX-UHFFFAOYSA-N 284.341 0.223 0 40 CCAB CCOC(=O)c1c(C)[nH]c(C(=O)NCCO)c1C 98067078 LQPWJAIDUCHYAM-UHFFFAOYSA-N 254.286 0.530 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)N[C@H](C)CN1CCOCC1 89904419 LGBWVQMYHBBHEC-OLZOCXBDSA-N 295.387 0.292 0 40 CCAB C[C@H](CN1CCN(CC(F)(F)F)CC1)C(=O)O 61941660 NKHCPTROYZNAMO-MRVPVSSYSA-N 254.252 0.887 0 40 CCAB CN1C[C@H](C(=O)Nc2cccc(-c3nncn3C)c2)CC1=O 33133134 YJFAEFZQVPXGID-LLVKDONJSA-N 299.334 0.899 0 40 CCAB COc1nccnc1CN(C(=O)[C@H](C)N)C1CC1 79435754 PMVHPGHDFTZHMG-QMMMGPOBSA-N 250.302 0.323 0 40 CCAB C[C@H](N)CCNS(=O)(=O)c1ccc(F)cc1F 63171256 DKJFFOFADYTILF-ZETCQYMHSA-N 264.297 0.980 0 40 CCAB O=C1C[C@@H](NC(=O)c2nc3ccccc3s2)CN1 70640705 NWBZQXXFLRKWPM-SSDOTTSWSA-N 261.306 0.915 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)CO)cc1 218495239 DFKMVCJFEHZUEU-MGPQQGTHSA-N 283.393 0.839 0 40 CCAB O=C(CCN1CCC[C@H](c2ccn[nH]2)C1)N1CCOCC1 72270693 GKPRAPARUGYMAC-ZDUSSCGKSA-N 292.383 0.838 0 40 CCAB CO[C@@H]1CCCN(C(=O)Nc2nc(C)n(C)n2)C1 48436102 UMOQXMDKBMEYJL-SECBINFHSA-N 253.306 0.766 0 40 CCAB CC(C)[C@H](N)C(=O)N1CCN(C[C@H]2CCCCN2C)CC1 195554227 XNRAWGCCVWZPCD-CABCVRRESA-N 296.459 0.598 0 40 CCAB c1cc2c(cc1C1=NOC3(CCNCC3)N1)OCO2 96517309 RRXDBKCDLHZABU-UHFFFAOYSA-N 261.281 0.776 0 40 CCAB CC(C)NC(=O)Cc1ccc(OCc2nnnn2C)cc1 96101403 RGOCVJMGPKZNCW-UHFFFAOYSA-N 289.339 0.856 0 40 CCAB COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccncc1 96245843 JILOBCOXBOALBX-STQMWFEESA-N 289.335 0.543 0 40 CCAB c1cncc(CN2CCOC[C@]3(CNCCO3)C2)c1 96229550 BHHMCPWLCWZRBY-AWEZNQCLSA-N 263.341 0.272 0 40 CCAB COC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)c1cc[nH]n1 248873151 VJOUVVBIGIFTDL-NGZCFLSTSA-N 263.297 0.823 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1CO 252516672 VWTSPLBFTNYQJR-XXILOJSOSA-N 270.306 0.534 0 40 CCAB CC(=O)N1CCCC[C@@H]2[C@H]1CCCN2C(=O)CCC(N)=O 257318577 VONODEWSKKDCFD-CHWSQXEVSA-N 295.383 0.644 0 40 CCAB Cc1cc(-c2cnn(CCO)c2[C@@H]2CNCCO2)on1 257265247 LXVUMNDZEGGTDA-LBPRGKRZSA-N 278.312 0.500 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@H]1c1ccnc(O)n1 257340958 ZIGGJIKCTFHMGX-LBPRGKRZSA-N 292.339 0.178 0 40 CCAB CCCn1cc(CNc2cc(C(N)=O)n(C)n2)cn1 256051858 KTWPQPIHHFJHPJ-UHFFFAOYSA-N 262.317 0.738 0 40 CCAB C[C@H](NS(=O)(=O)Cc1noc2ccccc12)C(=O)O 262434494 OWFDOUYAMHIGJO-ZETCQYMHSA-N 284.293 0.720 0 40 CCAB O=C(N[C@@H]1C=CS(=O)(=O)C1)OCCN1CCCCC1 575423604 OVQUTWOMCFXLOM-LLVKDONJSA-N 288.369 0.509 0 40 CCAB Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CNC(=O)C1 75158241 DJXTWWZPPOECEX-LLVKDONJSA-N 284.319 0.705 0 40 CCAB O=C1NCCc2ccc(S(=O)(=O)N3CCCC3)cc21 89807665 OEPAVEVUGMFKRL-UHFFFAOYSA-N 280.349 0.757 0 40 CCAB CS(=O)(=O)C1CCN(C(=O)c2ccco2)CC1 96098148 PFXCSTWTALBEFG-UHFFFAOYSA-N 257.311 0.929 0 40 CCAB Cn1cc([C@@H]2CCCN2CC(=O)N2CCNC2=O)cn1 89755367 GFLJCJNFBNNIRY-NSHDSACASA-N 277.328 0.109 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCO[C@H](CC(=O)O)C2)n1 91293491 RKVKQGUTMGDCCB-LLVKDONJSA-N 281.312 0.202 0 40 CCAB CCC/C=c1/[nH]c(=O)/c(=C\c2ccc(OC)cc2)[nH]c1=O 5781425 ZBENUBPNMSLUBB-RZAQZSPDSA-N 286.331 0.481 0 40 CCAB Cc1ccc(NC(=O)C(=O)NCCCO)cc1F 5251193 NXQVQDJVYAPEKN-UHFFFAOYSA-N 254.261 0.571 0 40 CCAB COCCN[C@@H](CC(=O)Nc1cccnc1)C(=O)O 5258809 JMBCLAIFICOCDC-JTQLQIEISA-N 267.285 0.099 0 40 CCAB COCCNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 11781198 CPVAFLMQWRUIOC-UHFFFAOYSA-N 287.319 0.668 0 40 CCAB COC(=O)CN1C(=O)/C(=C/c2ccco2)N(C)C1=S 8091461 HEHKYBYWHNWRBN-TWGQIWQCSA-N 280.305 0.852 0 40 CCAB Cc1ccc(/C=C\C(=O)O)cc1S(=O)(=O)N(C)CCO 4464354 MNUHDRSCIAYZCR-WAYWQWQTSA-N 299.348 0.706 0 40 CCAB CCN(CC)C(=O)C1CCN(S(=O)(=O)CC)CC1 8477136 ONJHVGFZILSAQN-UHFFFAOYSA-N 276.402 0.917 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(C)CC1 22585617 DDVDLAKETSUXRT-QWHCGFSZSA-N 253.390 0.929 0 40 CCAB O=S(=O)(C1CC1)N1CC(Oc2cccnc2)C1 238976140 ZVDCWMNVBVDJCV-UHFFFAOYSA-N 254.311 0.637 0 40 CCAB CCOC(=O)C(=O)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 5220955 DHKKSNLXCLPKTA-SNVBAGLBSA-N 294.282 0.610 0 40 CCAB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(O)c1)NC(=O)N2 36708471 LZWKHCNSCODOPE-SECBINFHSA-N 288.263 0.004 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)COCC(F)(F)F 40107301 RPZPMECJTMXRMS-UHFFFAOYSA-N 265.235 0.957 0 40 CCAB N[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2F)C1 50241750 HDBPSXWOXNQNIZ-QMMMGPOBSA-N 262.281 0.687 0 40 CCAB CC(C)CO[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1 40520923 UPUSEZMXQCZWCC-NXEZZACHSA-N 263.359 0.351 0 40 CCAB C[C@H]1Cc2ccccc2N1C(=O)Cn1ccc(=O)n(C)c1=O 32940508 KHFHGURPOJVNKC-NSHDSACASA-N 299.330 0.525 0 40 CCAB O=C(NCCCCN1CCOCC1)c1ccccn1 41567374 QGNBIOAVWYIHMA-UHFFFAOYSA-N 263.341 0.924 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@H](C)OC)CC2)c1 104519987 BHOFBOMJMQIJRM-NSHDSACASA-N 279.340 0.774 0 40 CCAB O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCOCC1 219219 NEYAPHQIZKIABM-UHFFFAOYSA-N 299.330 0.769 0 40 CCAB O=C(O)CCNC(=O)Cn1nc(-c2ccco2)ccc1=O 61719496 AUJNBMVPBNZGFK-UHFFFAOYSA-N 291.263 0.094 0 40 CCAB Cc1c(NC(=O)c2nc[nH]n2)c(=O)n(-c2ccccc2)n1C 6200290 RBDHIGBQZLTLID-UHFFFAOYSA-N 298.306 0.855 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2[C@H]1C[C@H]2CC[C@@H]1C2 9577390 KJDKRDSDHXICOQ-HPENLJRUSA-N 286.422 0.531 0 40 CCAB CC1(C)[C@]2(C(=O)N3CCNCC3)CC[C@]1(C)[C@@H](O)C2 103697621 BHCFREMODYCRNQ-NILFDRSVSA-N 266.385 0.996 0 40 CCAB Nc1cc(=O)n2ncc(NC(=O)c3ccccc3)c2[nH]1 101411596 WLFNMSCSTDYAAA-UHFFFAOYSA-N 269.264 0.857 0 40 CCAB O=S(=O)(N[C@H]1CCCNC1)c1cc(F)ccc1F 36961745 DSXQOJYABKGADF-VIFPVBQESA-N 276.308 0.995 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)NCCc1cnn(C)c1 46463950 SOYISDZJLJXLGG-LLVKDONJSA-N 276.344 0.547 0 40 CCAB CCN(C)CCNC(=O)[C@H]1CC(=O)N(CC(C)C)C1 65403856 KHIIENNRUALRFN-LBPRGKRZSA-N 269.389 0.559 0 40 CCAB NC(=O)NC(=O)COC(=O)c1cc2c(s1)CCC2 4462283 WAHRXMFAIRPUEI-UHFFFAOYSA-N 268.294 0.589 0 40 CCAB COc1ccccc1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21 6670325 LPXQGRLCRCZNNA-SCZZXKLOSA-N 298.389 0.555 0 40 CCAB O=C(O)CNCc1cn(CC(=O)O)c2ccccc12 62717189 RQNVSYIMNNPEBC-UHFFFAOYSA-N 262.265 0.900 0 40 CCAB COc1ccnc(N2CCN(C(=O)c3ccc[nH]3)CC2)n1 69327468 GJGJOHPAKLZBKR-UHFFFAOYSA-N 287.323 0.776 0 40 CCAB Cc1cnn([C@H]2CCCN(C(=O)[C@H](C)S(C)(=O)=O)C2)c1 69538483 WFYATRPGHWWGRS-RYUDHWBXSA-N 299.396 0.788 0 40 CCAB NC(=O)c1ccc(C(=O)NC2(C(=O)O)CCCCC2)nc1 69901321 GZUDAOJRLKXEAD-UHFFFAOYSA-N 291.307 0.698 0 40 CCAB CC(C)[C@@H]1NC(=O)N(CC(=O)NCc2ccccc2)C1=O 9689734 LMOMQCQFVLNJNR-ZDUSSCGKSA-N 289.335 0.879 0 40 CCAB C[C@@H](NC(=O)C(=O)NC1CC1)C1CCN(C)CC1 72286029 KAHXYWDORYQNRV-SECBINFHSA-N 253.346 0.112 0 40 CCAB CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)NC 72268865 VKOGSILDSSDYEH-VXGBXAGGSA-N 267.373 0.598 0 40 CCAB CC(C)c1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)nn1C 74621349 UDUXEEVIHXWIFH-SECBINFHSA-N 285.369 0.460 0 40 CCAB CCN1CCN(CN2C(=O)c3ccccc3C2=O)CC1 22930829 LORBKXNFQLHISL-UHFFFAOYSA-N 273.336 0.878 0 40 CCAB Cn1nnc2cc(NC(=O)Nc3nncs3)ccc21 409141292 JGRMQNYGUXEOSW-UHFFFAOYSA-N 275.297 1.464 0 40 CCAB C[C@H](N)C(=O)NC[C@H]1CCN(C(=O)OC(C)(C)C)C1 79391185 MAWOXSPEWWAKQX-VHSXEESVSA-N 271.361 0.707 0 40 CCAB O=C1CN(C(=O)Cn2ccc3ccccc32)CCN1 32074102 RPKJFHZNQMDSSA-UHFFFAOYSA-N 257.293 0.600 0 40 CCAB COC(=O)c1ccc(OCc2noc(C(N)=O)n2)cc1 32074862 CIJSUDCBAXLPMN-UHFFFAOYSA-N 277.236 0.534 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)c2cccc3ncccc23)CCO1 72379611 YGXAGVFUXHUBBZ-MRXNPFEDSA-N 299.330 0.951 0 40 CCAB Cc1ccc(NCCN2CCC[C@H](CO)C2)nn1 32576405 KOWSPYSJMBUBLY-LBPRGKRZSA-N 250.346 0.901 0 40 CCAB O=C(O)CSc1ccc(N2C(=O)CCC2=O)nn1 40163940 BQSYCGSMLPHMFG-UHFFFAOYSA-N 267.266 0.307 0 40 CCAB CC(C)C(=O)Nc1cnc(N2CCN(C)CC2)nc1 224250598 AZHJKCXQXJVSAT-UHFFFAOYSA-N 263.345 0.823 0 40 CCAB CN(C)CC(=O)NC[C@H](O)CN1CCc2ccccc2C1 135178637 TUHDGOSCFDGFTE-HNNXBMFYSA-N 291.395 0.083 0 40 CCAB CC1=CCC[C@H](C)[C@H]1CN1CCN2C(=O)C(=O)NC[C@@H]2C1 191080973 FYXURWJCLNMXEB-MJBXVCDLSA-N 291.395 0.621 0 40 CCAB CCOC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)C(=O)N1 225794518 MQDMELRMHRJHAQ-JTQLQIEISA-N 280.255 0.220 0 40 CCAB OCCN1CCC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1 96223697 RVXZKHAPGIFLOJ-OCCSQVGLSA-N 278.356 0.504 0 40 CCAB COCC[C@H]1CCOC12CN(C(=O)CN(C)C)C2 247946945 BCKCKYHJCAZGAX-NSHDSACASA-N 256.346 0.202 0 40 CCAB Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cn1 257250513 JMVQYOURIZTMHX-JHJVBQTASA-N 264.325 0.784 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@H]1c1ccnc2nccn12 257270290 MTODJCBHOLHQCT-NSHDSACASA-N 295.368 0.673 0 40 CCAB Cc1ccc(C(=O)N[C@H](CO)CN2CCCCC2)cn1 288554125 PQIAAHAKYNVXIY-AWEZNQCLSA-N 277.368 0.967 0 40 CCAB C[C@H](NS(=O)(=O)CCS(C)(=O)=O)c1ccccc1 72296301 IPHXTSSCFAYSRI-JTQLQIEISA-N 291.394 0.712 0 40 CCAB C[C@H]1CN(C(=O)c2cnc3ccccn3c2=O)C[C@@H](C)O1 40488179 RIZRNIIXZJPNLQ-PHIMTYICSA-N 287.319 0.944 0 40 CCAB O=C(OCCN1CCCC1=O)c1ccccc1NCCO 59953276 TVWPDASUOKPGAB-UHFFFAOYSA-N 292.335 0.870 0 40 CCAB Cc1ccccc1OCC(=O)N1CCOC[C@H]1C(=O)O 88373931 NZKHUJHTXDJUDX-NSHDSACASA-N 279.292 0.686 0 40 CCAB CSc1nc(C)cc(N2CCC[C@@H]2C(N)=O)n1 1889059858 DNUYLBOJBXCOGJ-MRVPVSSYSA-N 252.343 0.961 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)NC2=O)C1 238106372 IZUKFNNAOWNQGT-LBPRGKRZSA-N 254.286 0.660 0 40 CCAB CC(=O)O[C@@H]1S[C@@H](OC(C)=O)[C@H]2OC(=O)O[C@@H]21 5574475 KLLNIGSJTTUBHJ-RULNZFCNSA-N 262.239 0.416 0 40 CCAB Cc1cnc([C@@H]2CCN(C(=O)CCC(=O)O)C2)[nH]1 205707158 KTNBQQPCXCQZFO-SECBINFHSA-N 251.286 0.899 0 40 CCAB CCOC(=O)C1=C(C)SC2=NS(=O)(=O)CCN21 4166987 OMWFESBJSLXPJA-UHFFFAOYSA-N 276.339 0.529 0 40 CCAB OC1CCN(Cc2nnnn2Cc2ccccc2)CC1 4230530 OVRGYNYUGNYKFV-UHFFFAOYSA-N 273.340 0.678 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCO[C@H](CN)C2)c(C)c1 11887525 BXZCZOSVFZHWLK-GFCCVEGCSA-N 284.381 0.652 0 40 CCAB CN(C)C(=O)[C@@]1(F)CCN(c2ccc3nccn3n2)C1 585384200 UDBNGBLYBDEHTK-CYBMUJFWSA-N 277.303 0.736 0 40 CCAB O=C(CN1C(=O)CCC1=O)Nc1ccc2cn[nH]c2c1 49027220 ZKRFRRSPHFKRJA-UHFFFAOYSA-N 272.264 0.650 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)NCCc1cccnc1 575619849 MRCSVEOMPCCBSM-UHFFFAOYSA-N 298.346 0.875 0 40 CCAB NC(=O)[C@@H]1CC(C(=O)Nc2cn[nH]c2)=NN1c1ccccc1 40512208 JWFCKQBRECRSJF-LBPRGKRZSA-N 298.306 0.468 0 40 CCAB C[C@H]1CCCC[C@H]1NC(=O)Cn1ccc(=O)n(C)c1=O 40513912 TURNVQDAEZKTJK-WDEREUQCSA-N 279.340 0.242 0 40 CCAB CC(C)(C)c1noc(CCCC(=O)N2CCNC(=O)C2)n1 42017147 IUUZTEDCBOLLSQ-UHFFFAOYSA-N 294.355 0.648 0 40 CCAB CCOc1ccc(NC(=O)C(=O)NCCO)cc1 3057670 KQAKRLNRDVSVAK-UHFFFAOYSA-N 252.270 0.132 0 40 CCAB C[C@H]1[C@H](C)N(C(=O)Cn2ccccc2=O)CCN1C 95983386 YMGIWLUTBWDLPD-RYUDHWBXSA-N 263.341 0.399 0 40 CCAB Nc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)O 1712070 IGODHBBPXMXQCE-UHFFFAOYSA-N 251.647 0.867 0 40 CCAB CCOC(=O)[C@@H](NC(C)=O)[C@@H](O)c1ccc(N)cc1 3040528 KMYPFHODRWOLOI-RYUDHWBXSA-N 266.297 0.370 0 40 CCAB COC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C 2944929 ANHLFUWXEKATOI-SNVBAGLBSA-N 288.344 0.825 0 40 CCAB Cn1ccc(NC(=O)N2CCN(CC3CC3)CC2)n1 107056891 AJYMYPVLKTWZNK-UHFFFAOYSA-N 263.345 0.980 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)Nc2cccnc2)CC1 25511683 ZLJGEYCWZMDYTF-UHFFFAOYSA-N 298.368 0.627 0 40 CCAB Cn1cc(C(=O)NCCc2nnc3ccccn23)cn1 25550847 STEUODAQQXBRKK-UHFFFAOYSA-N 270.296 0.435 0 40 CCAB CCOC(=O)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 107440610 LJEHSBLFHWWTIE-GAIPPQHRSA-N 263.293 0.747 0 40 CCAB O=C(c1cn(C2CCNCC2)nn1)N1CCCCC1 71215312 FDGRMDWRSNUBAV-UHFFFAOYSA-N 263.345 0.829 0 40 CCAB O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)c1cccnc1 100739919 AMIPRWQADJMDPA-IQIPOGNMSA-N 283.287 0.534 0 40 CCAB CCCCCn1c(S)nc2c1c(=O)n(C)c(=O)n2C 100887165 KHZRQMUOZRJAMF-UHFFFAOYSA-N 282.369 0.913 0 40 CCAB O=C(O)CN(c1ccccc1)[C@H]1SC(=O)NC1=O 2360587 UKTWOSAHVBWMEA-JTQLQIEISA-N 266.278 0.887 0 40 CCAB COCC(=O)Nc1cccc(CN2C(=O)CNC2=O)c1 46360686 QQKSIVRAZKGATI-UHFFFAOYSA-N 277.280 0.323 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccco2)[C@@H]2CCO[C@H]12 108525081 PTCAVOLQRBPTHS-IQJOONFLSA-N 264.281 0.255 0 40 CCAB CCN1CC[C@@H](N(C)S(=O)(=O)CCOC(C)C)C1 95407136 YIEXSKAXTVGZCF-GFCCVEGCSA-N 278.418 0.767 0 40 CCAB Cc1cc(CN2CCN(C(=O)Cn3cccn3)CC2)on1 48230232 MGGCQAJIPJTSFD-UHFFFAOYSA-N 289.339 0.524 0 40 CCAB Cn1nnnc1-c1cccc(NC(=O)c2ccc[nH]c2=O)c1 12971277 NTKQWSAKCQVOEU-UHFFFAOYSA-N 296.290 0.818 0 40 CCAB O=C(C[C@H]1CCS(=O)(=O)C1)Nc1nccs1 4392224 DRVKHQPXNZETMI-SSDOTTSWSA-N 260.340 0.906 0 40 CCAB COc1cc(C(C)=O)ccc1OC[C@H](O)Cn1cncn1 4727742 IHWQZCCPAFDDMU-GFCCVEGCSA-N 291.307 0.929 0 40 CCAB biogenic O=C(c1ccco1)N1CCN(c2ncnc3[nH]cnc23)CC1 6753085 QHNIIDZSPLMBML-UHFFFAOYSA-N 298.306 0.908 0 40 CCAB O=C(CCn1c(=O)oc2ccccc21)O[C@H]1CCOC1=O 7620003 GLQFHGSVDBLIHV-NSHDSACASA-N 291.259 0.843 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1ccco1 16020788 OMBBIJFAHUAFSE-RYUDHWBXSA-N 288.303 0.847 0 40 CCAB CCc1nnc2n1CCN(C(=O)CN(CC)CC)C2 69456236 CBBOQPILVNVQDL-UHFFFAOYSA-N 265.361 0.525 0 40 CCAB COC(=O)CNC(=O)c1cncc(Br)c1 17440496 BMTXTXNCZJIOIR-UHFFFAOYSA-N 273.086 0.747 0 40 CCAB O=C(Cn1nnn(-c2ccccc2)c1=O)C1CCOCC1 92256443 WPQAOBKYLSZPAO-UHFFFAOYSA-N 288.307 0.425 0 40 CCAB CCO[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](n2cncn2)C1 72234917 CMVJDAFNRMYUJN-SDDRHHMPSA-N 264.329 0.867 0 40 CCAB C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)[C@@H]1CCOC1 72287951 NWWYUNJORDPPAO-IJLUTSLNSA-N 274.386 0.274 0 40 CCAB O=C(CC1CCCC1)NCCCN1C(=O)CNC1=O 72273278 SRNRYPNPWIGXID-UHFFFAOYSA-N 267.329 0.625 0 40 CCAB COCCN(CC(=O)O)C(=O)[C@H]1C[C@H]1c1ccco1 89410458 GDRGVDRENHDJAD-ZJUUUORDSA-N 267.281 0.943 0 40 CCAB CO[C@@H](CNC(=O)[C@H]1CNC(=O)N1)c1ccccc1 89407043 UAHWOUMRQOHUPE-MNOVXSKESA-N 263.297 0.172 0 40 CCAB Cc1c(C(=O)NCc2n[nH]c(=O)[nH]2)cnn1-c1ccccc1 75092840 ILEMERZXBFWZSR-UHFFFAOYSA-N 298.306 0.522 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)COc1ccc(C(N)=O)cc1 89938022 SQWAAGWPUQLUSS-LLVKDONJSA-N 291.351 0.327 0 40 CCAB O=C(O)COc1ccc(Cl)cc1CNCCO 62717120 LWPYIFZCSDCDGA-UHFFFAOYSA-N 259.689 0.885 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](C(N)=S)[C@@H]1c1ccc2c(c1)OCO2 218139443 UGJGBLMEADAZDF-GARJFASQSA-N 299.373 0.828 0 40 CCAB Cc1oncc1C(=O)N[C@@H]1CNC[C@@H]2CCCO[C@@H]21 306135247 OLOHWGMURFUIJV-WCQGTBRESA-N 265.313 0.480 0 40 CCAB CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1 74941229 PRRWYZYTMLYQMT-VIFPVBQESA-N 272.301 0.539 0 40 CCAB O=C([C@@H]1CCCN1C(=O)[C@@H]1CCCO1)N1CCSCC1 78648539 HZOFEGDWSUTSOJ-RYUDHWBXSA-N 298.408 0.732 0 40 CCAB CN(C)S(=O)(=O)c1cncc(Cl)c1NN 72210721 LEQYKTORHYGCLO-UHFFFAOYSA-N 250.711 0.271 0 40 CCAB O=C1c2cnc(N3CCOCC3)nc2CN1CC1CC1 46088757 WXLAYUGHKRVWOD-UHFFFAOYSA-N 274.324 0.679 0 40 CCAB Cc1nn(C)c(C)c1NC(=O)C(=O)NCCCN(C)C 40268120 ZFIFSDRWLIVXTE-UHFFFAOYSA-N 281.360 0.043 0 40 CCAB NC(=O)Cn1nc(-c2cccs2)cc(C(=O)O)c1=O 225962594 VAQNKSSSWPSZGZ-UHFFFAOYSA-N 279.277 0.155 0 40 CCAB NC(=O)Cc1cccc(-c2nn3cnnc3s2)c1 41126858 QVROSCCTDIGFCP-UHFFFAOYSA-N 259.294 0.881 0 40 CCAB Cc1noc(CNC(=O)[C@@H]2CCc3[nH]c(C)nc3C2)n1 225519407 RZQHYQAVZCFFNE-SECBINFHSA-N 275.312 0.831 0 40 CCAB O=C(O)c1ccc(C(=O)O)c(N2C(=O)CCC2=O)c1 225153924 MIDYSJSYPUKTAG-UHFFFAOYSA-N 263.205 0.736 0 40 CCAB Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C 93652376 NUZLYZNATGMPOK-CABZTGNLSA-N 263.297 0.865 0 40 CCAB COC(=O)CCNC(=O)c1c[nH]c2ccc(F)cc2c1=O 95477387 SGAXJXJSZSUDBG-UHFFFAOYSA-N 292.266 0.960 0 40 CCAB Cc1cccc(CO)c1OCC(=O)N1CCOCC1 95095181 HGGPAXSSBUNOFA-UHFFFAOYSA-N 265.309 0.725 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)C(=O)O 242495153 FWZNBPRMJSJVHU-HOSYDEDBSA-N 287.312 0.508 0 40 CCAB CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)Cc1ccccc1C 257208997 BONKQHVHLHPDFA-KGLIPLIRSA-N 289.379 0.330 0 40 CCAB Cc1nn(C)c(F)c1CNCCCN1CCOCC1 256052488 NMYMENRNBWMYSG-UHFFFAOYSA-N 270.352 0.680 0 40 CCAB CNCC(=O)N1CCC[C@H](Cc2cnc(N)cn2)CC1 257332846 XYYRMNNFHBILHP-NSHDSACASA-N 277.372 0.449 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1CN 252516724 WBZVGYFMHCTZCN-XXILOJSOSA-N 269.322 0.501 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1c1nccnc1-c1ncc[nH]1 257216879 CWLVBFBUFZLYQE-VIFPVBQESA-N 293.352 0.963 0 40 CCAB Cc1cnc([C@@H]2COCCN2C(=O)Cn2cccn2)[nH]1 585181451 HFAIGOOOSXBVKZ-NSHDSACASA-N 275.312 0.515 0 40 CCAB Cn1ccc(NC(=O)c2cccc(OCC(N)=O)c2)n1 28497342 YZQXXBWNSAYRDB-UHFFFAOYSA-N 274.280 0.537 0 40 CCAB COCCN(CC(N)=O)Cc1cccc(OC)c1 71812707 YPALDFGPORIQSY-UHFFFAOYSA-N 252.314 0.629 0 40 CCAB COCCNC(=O)Nc1ccccc1S(C)(=O)=O 43929720 RQEUTBAENVTIQV-UHFFFAOYSA-N 272.326 0.858 0 40 CCAB O=C(Cc1ccc2c(c1)OCO2)N1CC(n2nccn2)C1 888107189 WQZNGZIIANOTCO-UHFFFAOYSA-N 286.291 0.633 0 40 CCAB NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OCc1ccccc1 114990120 HYTSWLKLRKLRHK-NWDGAFQWSA-N 275.308 0.872 0 40 CCAB in-vitro COc1ccc(CNC(=O)CN2CCNCC2)cc1 23292072 VPPTWZHJXQFMRP-UHFFFAOYSA-N 263.341 0.217 0 40 CCAB CN(C)C(=O)[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)N(C)C 5368375 BNQJAUKWYOQXJB-BKUVIOGVSA-N 250.342 0.991 0 40 CCAB COCCNS(=O)(=O)c1ccsc1C(=O)O 15424111 CFSFHOYXBRZQSZ-UHFFFAOYSA-N 265.312 0.371 0 40 CCAB CN(C)[C@H](CNC(=O)C(=O)NC1CC1)c1ccc(F)cc1 10332741 LJQFVBBPKGYICG-CYBMUJFWSA-N 293.342 0.823 0 40 CCAB O=S(=O)(NCc1ccccn1)N1CCCCC1 22841516 KEOMXCYGYDPRAO-UHFFFAOYSA-N 255.343 0.902 0 40 CCAB CC(C)[C@@H](Cn1nccn1)NC(=O)N1CCNC1=O 238863509 LFRVFFVUGHBFCF-SECBINFHSA-N 266.305 0.038 0 40 CCAB CC(=O)Nc1nc([C@@H]2CCCN2CC(N)=O)cs1 2037838640 SZTQUBGIFLDGQN-VIFPVBQESA-N 268.342 0.724 0 40 CCAB CN1CCC2(CCCN2C(=O)c2ncn(C)n2)CC1 1324193735 UVGGMVLUVAIVQT-UHFFFAOYSA-N 263.345 0.516 0 40 CCAB O=C(c1cc[nH]n1)N1C[C@H]2COC[C@@H](C1)N2CC1CC1 1565545206 XEJYWFUMOYAIGJ-TXEJJXNPSA-N 276.340 0.345 0 40 CCAB O=c1[nH]c(CN2CCNCC2)nc2ccsc12 20268633 YSHZFTJXLSQMPK-UHFFFAOYSA-N 250.327 0.390 0 40 CCAB CC(=O)NCCNC(=O)c1cc2ccccc2[nH]c1=O 40489326 KHITYDNDADUGOR-UHFFFAOYSA-N 273.292 0.394 0 40 CCAB Cc1ccnc(NC(=O)CCN2C(=O)CCC2=O)c1 32843885 DPUSGQJCODXTCB-UHFFFAOYSA-N 261.281 0.868 0 40 CCAB CN1C[C@@H](C(=O)NC[C@@H]2Cc3ccccc3O2)CC1=O 33118155 ORTRPOUBIBNFOJ-RYUDHWBXSA-N 274.320 0.585 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)Cn1nnc2ccccc21 55426408 XHRJCRDOFFKTOR-UHFFFAOYSA-N 284.323 0.823 0 40 CCAB CC(=O)NCCNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2 6336597 WCMFRPQAHCYFPD-AXFHLTTASA-N 255.387 0.775 0 40 CCAB CCCNC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 7702005 IGCWBQQDPIMPDF-PHIMTYICSA-N 264.325 0.854 0 40 CCAB CS(=O)(=O)NC1CC2(CCN(Cc3ccncc3)C2)C1 108525455 SEEPXEBGRHZQOQ-UHFFFAOYSA-N 295.408 0.985 0 40 CCAB COCCN1C[C@@H](C(=O)NCc2ccco2)CC1=O 45263052 BYMLUNQDGRGHSX-JTQLQIEISA-N 266.297 0.391 0 40 CCAB Cn1cnnc1S(=O)(=O)CCc1ccccc1 59035886 DRWMHPJAEXJHGK-UHFFFAOYSA-N 251.311 0.832 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCNC1 37800800 HMHKJVMQSNNNKS-OCCSQVGLSA-N 287.363 0.425 0 40 CCAB CC(C)NC(=O)NC(=O)CSc1n[nH]c(=O)n1C1CC1 12892605 UXIWQKITZWWOGK-UHFFFAOYSA-N 299.356 0.233 0 40 CCAB COCCNC(=O)[C@@H](C)Oc1ccc(C(=O)O)cc1 13317687 HIVDAJZRRYCPFZ-SECBINFHSA-N 267.281 0.915 0 40 CCAB Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(C)C[C@H]1C 89534313 VMXJFGRGJDQCOB-MRVPVSSYSA-N 290.323 0.601 0 40 CCAB CN1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1 19790587 VQVZVWFYAVSCLK-UHFFFAOYSA-N 287.319 0.057 0 40 CCAB CCCNC(=O)CN(C)S(=O)(=O)c1ccccc1 4694830 JHPKNQBXZDXYAW-UHFFFAOYSA-N 270.354 0.833 0 40 CCAB CC(=O)Nc1ccc(C(=O)N2CCOC[C@H]2C(=O)O)cc1 88373674 KVRSYRHLYQYGSL-LBPRGKRZSA-N 292.291 0.571 0 40 CCAB C[C@@H]1C[C@@H](C)CN(CCS(=O)(=O)CCC(N)=O)C1 15257991 UVPUMSKUDVWGME-GHMZBOCLSA-N 276.402 0.255 0 40 CCAB CCCc1ccc([C@]2(C)NC(=O)N(CC(N)=O)C2=O)cc1 7124654 JXAUUIRDHBKMNB-HNNXBMFYSA-N 289.335 0.891 0 40 CCAB COc1ccc(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1 71806869 VHAIBFICKONLHG-GFCCVEGCSA-N 297.376 0.883 0 40 CCAB CCCNC(=O)[C@H](C)N(C)CCN1CCCC1=O 71904358 AIUSJVMJLFLYCT-NSHDSACASA-N 255.362 0.455 0 40 CCAB CCOC(=O)C(F)(F)[S@](=O)c1ncccn1 217577953 GXSMPQSSKDDVKS-MRXNPFEDSA-N 250.226 0.740 0 40 CCAB C[C@H](N)C(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)C1 79393026 HNSGUIRLLWEHCG-AAEUAGOBSA-N 291.351 0.861 0 40 CCAB CC(C)[C@H](N)C(=O)N(C[C@H]1CCN(C)C1)C1CC1 79407729 IVJZOOBQUCMUAU-AAEUAGOBSA-N 253.390 0.912 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)[C@H]1C[C@H]1c1cccnc1 78911022 DAPZWINXKDFRKS-RYUDHWBXSA-N 273.336 0.922 0 40 CCAB O=C(NC1CCOCC1)c1cncc([C@@H]2CCCN2)n1 72387071 UNMIETSSOLRZDR-NSHDSACASA-N 276.340 0.810 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 32893740 VDJNBWVZPQHBNV-JHJVBQTASA-N 280.368 0.740 0 40 CCAB CN1CCO[C@@](C)(C(=O)N2CCN(C3CCCC3)CC2)C1 72378281 LXFAUEHJXRZFFJ-MRXNPFEDSA-N 295.427 0.794 0 40 CCAB CSCC[C@@](C)(O)CNC(=O)C(=O)Nc1cccnc1 75157605 NGYOTEXXOIGLME-CYBMUJFWSA-N 297.380 0.640 0 40 CCAB COC(CNC(=O)c1nnn(-c2ccc(F)cc2)n1)OC 75163551 QVLVJTWVIXAMON-UHFFFAOYSA-N 295.274 0.150 0 40 CCAB Cc1nnc(NC(=O)Cn2ncc3c2c(C)nn3C)s1 40714615 FBKVGMFZYJTKSR-UHFFFAOYSA-N 291.340 0.877 0 40 CCAB COc1cccc(OC)c1CC(=O)N[C@@H](C)C(=O)O 82241992 CFDPLFIQUUWCBH-QMMMGPOBSA-N 267.281 0.836 0 40 CCAB CCNC(=O)C[C@@H]1CCCCN1S(=O)(=O)C1CC1 225453616 ACRBPDYHNGZELA-JTQLQIEISA-N 274.386 0.859 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@]2(O)CCOC2)cc1C 178987873 SRQIOCUSEHGQPD-CYBMUJFWSA-N 285.365 0.733 0 40 CCAB Cc1ccnc(NC(=O)[C@@H]2CS[C@@H](C)C(=O)N2)c1 227115445 HKCRZBDNQPDLEC-IUCAKERBSA-N 265.338 0.949 0 40 CCAB CCc1cc(C(=O)NCCN2CCCC2)cc(=O)[nH]1 97711670 QGYNIGUJJPSSOZ-UHFFFAOYSA-N 263.341 0.763 0 40 CCAB CC1(O)CC(C(=O)N[C@H](CO)Cc2ccccc2)C1 331814667 AJJVCKFIDHPUJP-OWYJLGKBSA-N 263.337 0.867 0 40 CCAB Fc1cnc(NC[C@H]2CO[C@]3(CNCCOC3)C2)nc1 96240579 UKEIDCHBDSGIIJ-GWCFXTLKSA-N 282.319 0.423 0 40 CCAB O=C1C[C@H]2[C@H](CCN2Cc2ccccn2)N1CCO 96245869 UFOFWZPYYNFKBK-STQMWFEESA-N 261.325 0.249 0 40 CCAB CN1CCC(N2CCOC[C@H]2c2ccn[nH]2)CC1 257257409 KPLXCBLKTILIOQ-ZDUSSCGKSA-N 250.346 0.877 0 40 CCAB COc1ncc(NC(=O)CNC(=O)c2ccccc2)cn1 85471994 DXLRMLQUBAXYOM-UHFFFAOYSA-N 286.291 0.854 0 40 CCAB COc1ccccc1CC(=O)N(C)[C@@H]1CC[C@@H](O)[C@@H]1O 257241194 HXBCLBSDAYIDSO-LALPHHSUSA-N 279.336 0.580 0 40 CCAB Cc1cccc(C)c1OCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O 257267754 MIPULXLGVSSNKA-YRGRVCCFSA-N 279.336 0.683 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC[C@H](Cc2ccn[nH]2)C1 257254294 KCMQLSVYSUGSKP-SNVBAGLBSA-N 295.368 0.776 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1Cc1cn(C)cn1 585275276 BRVMZMQHZKGQSE-ZDUSSCGKSA-N 266.345 0.277 0 40 CCAB C[C@H]1CN(S(=O)(=O)NCc2ccco2)C[C@H](C)O1 40487968 CKRZIPFKSLEBBF-UWVGGRQHSA-N 274.342 0.723 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)[C@@H]2Cc3ccccc3O2)C1 62117460 YBEUCOABUIIXCS-JQWIXIFHSA-N 261.277 0.923 0 40 CCAB CCOC(=O)[C@@H](C)CNS(=O)(=O)c1cn(C)c(C)n1 84791169 YZXIXGBFSDGVII-QMMMGPOBSA-N 289.357 0.206 0 40 CCAB COC(=O)[C@H]1CS(=O)(=O)CCN1C[C@H]1CC=CCC1 97165677 LICIOVMCZNFYBV-NWDGAFQWSA-N 287.381 0.615 0 40 CCAB Cc1c(C(=O)NCCC(=O)N2CCCCC2)cnn1C 19553457 VAEMHCXWYRRJIV-UHFFFAOYSA-N 278.356 0.861 0 40 CCAB CN1CCC(CNC(=O)C(=O)NC2CCCC2)CC1 22998967 AYIAVTYKGPZPBF-UHFFFAOYSA-N 267.373 0.503 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1c1ccnc2nccn12 205685980 NEDDLBFBXNJMNY-JTQLQIEISA-N 266.326 0.826 0 40 CCAB C[C@@]12C[C@@]1(CO)C(=O)[C@@H](O)[C@H]1C[C@](C)(CO)C[C@H]12 253388231 CUAPOUHDJKWLOB-WRBPCSJXSA-N 254.326 0.344 0 40 CCAB biogenic,in-vitro CO[C@H]1[C@H](CNC(=O)CCn2ccnc2)COC[C@H]1OC 643585569 SYCJWIDRIDXKPY-BZPMIXESSA-N 297.355 0.066 0 40 CCAB Cc1cc(C)cc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 13020205 YYVBEXILBRYVCA-UHFFFAOYSA-N 273.292 0.792 0 40 CCAB CC1CC(C(=O)N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)C1 1565549757 BPIDSEJPQVOEBS-FFKWVLBGSA-N 277.368 0.971 0 40 CCAB Nn1c(SCC(=O)Nc2ccccc2F)nncc1=O 4338071 JFTLDKDZTMNOHT-UHFFFAOYSA-N 295.299 0.222 0 40 CCAB COCC(=O)N1C[C@@H]2C[C@@H](Cc3nc(C)no3)O[C@@H]2C1 2055771674 QIUDXFUSMLIYKY-GARJFASQSA-N 281.312 0.183 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 335511 YOOFQLMTHFOERW-YAMSLAJTSA-N 275.260 0.646 0 40 CCAB CC1(C)NC(=O)N(C[C@H](O)COc2ccccc2)C1=O 114857 ZFKVSVOSTZLPQE-JTQLQIEISA-N 278.308 0.757 0 40 CCAB Cn1ncc2c(NCCCN3CCOCC3)ncnc21 20661882 PNQQATYKVMXMDR-UHFFFAOYSA-N 276.344 0.498 0 40 CCAB COc1ccc2[nH]c3c(=O)n(CCO)cnc3c2c1 525851 CJGIWBLOGGBULQ-UHFFFAOYSA-N 259.265 0.879 0 40 CCAB biogenic CN1CCN(Cc2cccc3c2OCO3)C[C@H]1CCO 104422495 GHAAMKIMGYXQPI-CYBMUJFWSA-N 278.352 0.914 0 40 CCAB CCC[C@@H](C)C1(C[C@H](C)O)C(=O)NC(=O)NC1=O 1565293 LEAROGYCWPDCOS-SFYZADRCSA-N 256.302 0.546 0 40 CCAB Cc1ccn(CCCNC(=S)NCCCN(C)C)n1 2727520 ATYCVIAJNJHXFE-UHFFFAOYSA-N 283.445 0.997 0 40 CCAB O=S(=O)(NCCO)c1cccc2cccnc12 3656756 DQTXAXKQLOODEX-UHFFFAOYSA-N 252.295 0.505 0 40 CCAB CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 4498255 IBPYGNCTHLSCOB-UHFFFAOYSA-N 259.309 0.963 0 40 CCAB biogenic,in-vitro CC[C@H](CO)NC(=O)C(=O)Nc1ccccc1C 8078580 BKUDVSFMSVELJU-SNVBAGLBSA-N 250.298 0.821 0 40 CCAB NC(=O)c1ccc(Nc2ccc3nnnn3n2)cc1 8707115 LQLDKOCGBUKDGY-UHFFFAOYSA-N 255.241 0.362 0 40 CCAB Cc1cccc(NC(=O)Cn2nc(C)ccc2=O)n1 44394632 KOWNBKKDBJZYFZ-UHFFFAOYSA-N 258.281 0.894 0 40 CCAB CN(C)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 2112714 OLLZKQDUKMRDKS-MNOVXSKESA-N 297.380 0.074 0 40 CCAB biogenic CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N)CC2)cc1 12505250 OBQRORCBXASKET-UHFFFAOYSA-N 297.380 0.757 0 40 CCAB CN(CCc1ccccn1)c1ccc2nnnn2n1 12515777 LUYHITSYKGABTG-UHFFFAOYSA-N 255.285 0.593 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1cc2c(s1)CCC2 29855120 HZUCIIQEXSAHFX-UHFFFAOYSA-N 288.394 0.516 0 40 CCAB O=C(NN1CCOCC1)c1ccc2c(c1)OCO2 2740770 MGZHJHKPFRDXCQ-UHFFFAOYSA-N 250.254 0.392 0 40 CCAB O=C(CCn1cncn1)NC1(C(=O)O)CCCCCC1 37366977 ZVBCHNDWDDOAOR-UHFFFAOYSA-N 280.328 0.962 0 40 CCAB CS(=O)(=O)CCn1cnc2sc3c(c2c1=O)CCC3 49002000 OBDSAOGGWCABCQ-UHFFFAOYSA-N 298.389 0.991 0 40 CCAB CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 3883470 CHJPNVLGYGRHOY-ZJUUUORDSA-N 287.275 0.067 0 40 CCAB CCOC(=O)CN(CC(N)=O)Cc1ccc(C)cc1 49333277 FXDBPCMUWKNLSA-UHFFFAOYSA-N 264.325 0.845 0 40 CCAB CC(NC[C@H]1CCCO1)=C1C(=O)N(C)C(=O)N(C)C1=O 4310245 VZQIZMKHUZTELQ-SECBINFHSA-N 281.312 0.079 0 40 CCAB Cc1cc(NC(=O)NCCN2CCOCC2)no1 65449048 QTRTYDSSBWIBSA-UHFFFAOYSA-N 254.290 0.437 0 40 CCAB C[C@@H](NC(=O)NCCCN1CCCC1)c1nncn1C 65443768 DGRKLGBWQDFKIT-LLVKDONJSA-N 280.376 0.661 0 40 CCAB CCCCN([C@H]1CCS(=O)(=O)C1)S(C)(=O)=O 4505239 VMFDLSVZMOPWHH-VIFPVBQESA-N 269.388 0.235 0 40 CCAB CCCNC(=O)CN(C)CC(=O)NCc1ccc(F)cc1 6508826 IJFMOKGDSPVZLT-UHFFFAOYSA-N 295.358 0.900 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(F)c(F)c1 9366264 BSBOBYBXERUILJ-UHFFFAOYSA-N 292.307 0.674 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)SCC(=O)OCC 14670688 NVDUTJVCXJWVJU-SSDOTTSWSA-N 262.331 0.517 0 40 CCAB CCC(=O)NCCNS(=O)(=O)c1ccc(C)cc1 5645318 RZWZIZZGQGAMKL-UHFFFAOYSA-N 270.354 0.800 0 40 CCAB NC(=O)C1CCN(C(=O)CSc2nncs2)CC1 7195271 SDHHKMIKAAHSQB-UHFFFAOYSA-N 286.382 0.354 0 40 CCAB CCC(CC)NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 7667434 NAINNBWBWJIOQO-UHFFFAOYSA-N 297.380 0.789 0 40 CCAB CC[C@H]1CN(CCCS(C)(=O)=O)CCN1CCOC 70011573 ZTBMEVKRBNRUKN-ZDUSSCGKSA-N 292.445 0.464 0 40 CCAB COCCN1C(=O)CO[C@H]2CN(C3CCC3)C[C@H]21 67897277 PRGUTLCYZIHQHW-NEPJUHHUSA-N 254.330 0.097 0 40 CCAB biogenic,in-vitro CC[C@H](O)CN1CCN(C(=O)CCn2cc(C)cn2)CC1 69969464 RIXCZQGPYXVQMV-AWEZNQCLSA-N 294.399 0.497 0 40 CCAB Cc1cc(NC(=O)N[C@@]2(C)CCS(=O)(=O)C2)no1 84120072 XTKFELPLIVJRNB-JTQLQIEISA-N 273.314 0.682 0 40 CCAB Cc1ccsc1C(=O)NCCNC(=O)c1ccn[nH]1 97057854 HICOKIBPHXIZMB-UHFFFAOYSA-N 278.337 0.939 0 40 CCAB Cc1cc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)[nH]n1 72269073 OHJOFUZRQXGGCT-STQMWFEESA-N 278.356 0.389 0 40 CCAB COC(=O)[C@H]1C[C@@H](OC)CN1Cc1ccccn1 95397892 UJADHKBEAAECOW-VXGBXAGGSA-N 250.298 0.844 0 40 CCAB CN(CC(=O)NCC1CC1)C1(C(N)=O)CCCC1 89337149 PIEQLNFVCFHXMW-UHFFFAOYSA-N 253.346 0.243 0 40 CCAB Cc1nn(C)c(N(C)C)c1CN[C@H]1CCCN(C)C1 65474338 HXLUPYVMNZBXCI-LBPRGKRZSA-N 265.405 0.978 0 40 CCAB C[C@@H]1CCC[C@@H](NC(=O)Cn2nc(O)ccc2=O)C1 89923086 CEMGFUGMMUQZBL-NXEZZACHSA-N 265.313 0.644 0 40 CCAB O=S(=O)(C1CC1)N1CCN(c2nccs2)CC1 122810994 YVMDLVLPVRVZAE-UHFFFAOYSA-N 273.383 0.757 0 40 CCAB CCC(=O)N1[C@H](C(=O)O)CSC12CCN(C)CC2 6751384 BDMKLNSDZSKNQL-VIFPVBQESA-N 272.370 0.847 0 40 CCAB CCOC(=O)[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218011062 YOIZTBSOSVVTPG-MDZLAQPJSA-N 283.349 0.458 0 40 CCAB CN(C)C(=O)Cn1nc2c3ccccc3ncn2c1=O 72373638 AEFYWZYEBLUPRN-UHFFFAOYSA-N 271.280 0.132 0 40 CCAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O 39392800 QGJDXUIYIUGQGO-BDAKNGLRSA-N 286.328 0.975 0 40 CCAB Cc1c(C(=O)N[C@H](C)C(=O)N2CCCCC2)cnn1C 72250076 NCGGGHFJBOHOIN-SNVBAGLBSA-N 278.356 0.859 0 40 CCAB CON(C)C(=O)[C@H]1CCCN(c2ncccn2)C1 32795086 KYFYGEGZPUCVJC-JTQLQIEISA-N 250.302 0.713 0 40 CCAB CC[C@@H]1C[C@@H](C(=O)NC(C)(C)CC(N)=O)CCO1 184607046 SJQMZKLWKIGHGF-VHSXEESVSA-N 256.346 0.962 0 40 CCAB O=C(O)CNC(=O)c1cc(I)c[nH]1 217654007 NMDZPPHQTMCPHA-UHFFFAOYSA-N 294.048 0.434 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc2c(c1)OCO2 218137836 WUYKPGAIHJVSNS-GARJFASQSA-N 255.295 0.253 0 40 CCAB O=C(C1CCC1)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1 238812496 AQJCGJUZFZBRGT-STQMWFEESA-N 288.347 0.949 0 40 CCAB CCOC(=O)[C@@H](CN)[C@H](C(C)C)N1CCOCC1 72210509 CKHJECARMFVURY-RYUDHWBXSA-N 258.362 0.481 0 40 CCAB CC(=O)N(C[C@@H]1CCCN(C(=O)[C@H](C)N)C1)C(C)C 79417722 QQFQPOLQBSCQJF-WCQYABFASA-N 269.389 0.829 0 40 CCAB COC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 222993143 GPKUSMCELZNPPS-SNVBAGLBSA-N 271.294 0.387 0 40 CCAB O=C(O)c1c(O)nc(-c2ccc(F)cc2)[nH]c1=O 225007843 XCEAKCCYEBAOLO-UHFFFAOYSA-N 250.185 0.980 0 40 CCAB COc1ncc(NS(=O)(=O)c2c(C)noc2C)cn1 224286381 SZMCDHIVJYJWIO-UHFFFAOYSA-N 284.297 0.891 0 40 CCAB O=c1c(F)c(O)nc2n1CC[C@@H](C(F)(F)F)N2 147397721 AYXYNIMEEMDQKI-VKHMYHEASA-N 253.155 0.835 0 40 CCAB CCNCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 96850527 NVXJSLFNYOPVPX-UHFFFAOYSA-N 279.340 0.299 0 40 CCAB CC(=O)N1CCC[C@@]2(CCCN2S(C)(=O)=O)C1 96215135 DTZNCPPJMLAXIP-LLVKDONJSA-N 260.359 0.423 0 40 CCAB COCC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 96054023 KKOWFLFZICOWBV-GHMZBOCLSA-N 262.313 0.018 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(Cc3cncn3C)CC[C@@H]21 96082298 ZBRCCLLBAJNSRH-GJZGRUSLSA-N 292.383 0.632 0 40 CCAB COC(=O)CCN1CCN(C[C@@H]2CCOC2)[C@H](C)C1 96492492 TWUUHTOGWAECIB-OLZOCXBDSA-N 270.373 0.592 0 40 CCAB CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCC(=O)N1[C@H]2c1cccnc1 248044061 PAUXSHYOAIEOKW-IXOXFDKPSA-N 285.303 0.358 0 40 CCAB Cc1ccccc1CNC(=O)C(=O)NCCCN(C)C 242687865 CWHPENGNUDBHDP-UHFFFAOYSA-N 277.368 0.679 0 40 CCAB O=C(COc1ccccc1Cl)N[C@@H]1CC[C@@H](O)[C@@H]1O 257245870 IRKWDZCHTZVGEZ-GIPNMCIBSA-N 285.727 0.719 0 40 CCAB O=C(COCc1ccccc1)N1C[C@H]2C[C@H]1CS2(=O)=O 575605169 AJHPNMYZPSPHLY-QWHCGFSZSA-N 295.360 0.601 0 40 CCAB CN1CCN(S(=O)(=O)CC2(F)CC2)C(C)(C)C1=O 914239596 JCWCZJAMAVILKA-UHFFFAOYSA-N 278.349 0.371 0 40 CCAB CNC(=O)CCNC(=O)/C=C/c1ccc(C(=O)OC)cc1 70008987 NUOZYYBMUFFAJS-VMPITWQZSA-N 290.319 0.739 0 40 CCAB Cc1nc(CN2CCN(c3ncnc(C)c3F)CC2)no1 1776009802 RMISWAPPVDVQDI-UHFFFAOYSA-N 292.318 0.938 0 40 CCAB NS(=O)(=O)c1cccc(NC(=O)C2(C(=O)O)CC2)c1 50290120 IBJMHSOOQSESOD-UHFFFAOYSA-N 284.293 0.137 0 40 CCAB CONC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 56213930 WQXZMOSBDOFURM-ZETCQYMHSA-N 292.744 0.684 0 40 CCAB COC[C@@](C)(O)CNC(=O)c1cc(C2CC2)on1 75170428 ZANDJAXEKKJRLO-LBPRGKRZSA-N 254.286 0.679 0 40 CCAB COC[C@@H](O)CNc1nccc(C(F)(F)F)n1 79617951 HLTMZUDLHLOCIT-LURJTMIESA-N 251.208 0.915 0 40 CCAB Cc1cc(C(=O)N2CCC[C@@H](C(=O)O)C2)n(C)n1 84097737 GJVVGYYKXQGYNE-SECBINFHSA-N 251.286 0.665 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)CSC)CCO2)n1 89289758 XMWYDQWYCDFBEQ-QMMMGPOBSA-N 270.358 0.630 0 40 CCAB NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1ccnc(F)c1 89884780 UCAMDDBQMFSMPO-BDAKNGLRSA-N 251.261 0.605 0 40 CCAB Cc1cc(CNC(=O)C(C)C)nc(N2CCOCC2)n1 96121279 RTDDHLBNBCRMCF-UHFFFAOYSA-N 278.356 0.894 0 40 CCAB O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCS(=O)(=O)C1 89807378 GZRDZHUZVZNPTC-QMMMGPOBSA-N 279.321 0.936 0 40 CCAB O=C(O)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 206581381 RIYFDDOMFULNIS-SECBINFHSA-N 274.284 0.358 0 40 CCAB COCCN1[C@H](C)CN(C(=O)[C@@H](N)C(C)C)C[C@H]1C 195554736 VMPRSIJZSYHPPF-UPJWGTAASA-N 271.405 0.537 0 40 CCAB CCOC(=O)/C=C1/C[C@@](O)(C(F)(F)F)C(=O)N1 100218141 GANCNNHKJHYFKX-NHLYECAPSA-N 253.176 0.247 0 40 CCAB Cc1noc(C)c1CN1CCN(S(C)(=O)=O)CC1 24508051 ARNKKSMHHOGSHJ-UHFFFAOYSA-N 273.358 0.369 0 40 CCAB C[C@@H]1C(=O)N(c2ccc(F)cc2F)C(=O)C[S@]1=O 5211367 XLTKIDBARGZKRH-DMWPKQFHSA-N 273.260 0.975 0 40 CCAB Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1F 5594755 KBEMFSMODRNJHE-GOZTUDAPSA-N 253.237 0.026 0 40 CCAB Cn1cc(S(=O)(=O)NC[C@](C)(O)c2ccco2)cn1 206717374 YKMUQPYDXUQXQE-NSHDSACASA-N 285.325 0.199 0 40 CCAB CC(=O)OC[C@]1(CC(=O)N2CCCC2)CCCN1 643586370 PKPNPGWLENQUOG-CYBMUJFWSA-N 254.330 0.684 0 40 CCAB C[C@]1(CO)C[C@@H]2[C@H](O)C3=C(C[C@](C)(O)[C@@H]2C1)C(=O)OC3 252504701 DBKIEMOKQWYZOA-ATDWNOGJSA-N 282.336 0.380 0 40 CCAB biogenic,in-vitro Cc1ccc2nc(CSCC(N)=O)cc(=O)n2c1 7145703 AUPQZVWAZCVQRH-UHFFFAOYSA-N 263.322 0.721 0 40 CCAB O=C([C@@H]1CN(Cc2cccnc2)CCO1)N1CCOCC1 1889099166 XFEFIOUFMQQQQP-AWEZNQCLSA-N 291.351 0.141 0 40 CCAB Cc1cc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)no1 1889108491 VEJKTWHZULGMJN-ZDUSSCGKSA-N 295.339 0.043 0 40 CCAB COCCN1CC2(CCN(C(=O)C3(F)CC3)CC2)CC1=O 1565552379 RONOIMLJIRINBG-UHFFFAOYSA-N 298.358 0.976 0 40 CCAB C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)O 1576306 BZNDDHWTEVCBAD-RQJHMYQMSA-N 260.290 0.489 0 40 CCAB CN(Cc1nc(N)ccc1Cl)[C@H]1CCS(=O)(=O)C1 61631414 PEVGXWSLHVLGJP-QMMMGPOBSA-N 289.788 0.936 0 40 CCAB CCn1nnnc1NC(=O)c1cc(OC)cc(OC)c1 565678 LWLGOOITXZGKQC-UHFFFAOYSA-N 277.284 0.963 0 40 CCAB Cc1ccc(C(=O)N2CCNC(=O)[C@H]2C(C)C)cn1 78452945 OEVFPUIQNITRCV-GFCCVEGCSA-N 261.325 0.987 0 40 CCAB CCOC(=O)c1cccnc1NCc1ncn(C)n1 97140842 HVEAJMRFVSMCLU-UHFFFAOYSA-N 261.285 0.999 0 40 CCAB O=CN[C@@H](n1cccnc1=O)C(Cl)(Cl)Cl 3200424 HXOPRLNSIHZSJZ-YFKPBYRVSA-N 270.503 0.858 0 40 CCAB O=C(NC[C@H]1CCOC1)[C@H]1CCCN(c2cnccn2)C1 106060264 DWSGOMKISWOYLR-OLZOCXBDSA-N 290.367 0.846 0 40 CCAB CCN1CCC[C@H]1CNS(=O)(=O)[C@H](C)COC 108480531 YQMSCPBIVBPPSB-MNOVXSKESA-N 264.391 0.425 0 40 CCAB CN(C)C(=O)N1CCN2C[C@@H](OCC3CC3)C[C@H]2C1 107746690 NWTFFHSNFADDTI-STQMWFEESA-N 267.373 0.853 0 40 CCAB CCCCCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C 1901788 IMXWAFZXXDIURI-UHFFFAOYSA-N 279.344 0.680 0 40 CCAB biogenic CCNC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)OC 58196337 LJMDBPBIYMQNLE-SECBINFHSA-N 273.333 0.009 0 40 CCAB Cc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)no1 44873169 NJRMXKLZKKGPKV-QMMMGPOBSA-N 258.299 0.242 0 40 CCAB CC(C)NC(=O)CN1[C@@H](O)c2ccccc2S1(=O)=O 58280638 BLIXRWWYAOZKSC-LBPRGKRZSA-N 284.337 0.206 0 40 CCAB COc1ccc(C)cc1NC(=O)C(=O)NCCO 2406333 MUKJUIIQGLMGDC-UHFFFAOYSA-N 252.270 0.051 0 40 CCAB CONC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12698393 UGATZVKKPSCUQL-UHFFFAOYSA-N 284.337 0.762 0 40 CCAB CS(=O)(=O)NCc1ccc(N2CCCC2)nc1 45806762 MUGLCAKJZYLZDA-UHFFFAOYSA-N 255.343 0.731 0 40 CCAB O=C1C[C@H]2[C@H]1[C@H]1C=C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 104188455 SKOGYCZZFPFRIW-BYNQJWBRSA-N 295.298 0.672 0 40 CCAB CNC(=O)Cc1c(C)nc(-c2cccnc2)[nH]c1=O 47344234 ZREVOANJIGVYQG-UHFFFAOYSA-N 258.281 0.429 0 40 CCAB CC(C)N(CC(=O)O)C(=O)CNC(=O)c1ccccc1 37993428 DMSARYVTOMBOOE-UHFFFAOYSA-N 278.308 0.738 0 40 CCAB CONC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1C 13001110 YBYDKLJOZPYQOA-UHFFFAOYSA-N 284.337 0.727 0 40 CCAB C[C@@H](NC(=O)NC[C@H]1CCCO1)c1nncn1C 65439962 KCNAWNXBMZSCNI-RKDXNWHRSA-N 253.306 0.354 0 40 CCAB Nc1nccnc1C(=O)NCCOc1ccccc1 14045554 UOABCBNWENOVKB-UHFFFAOYSA-N 258.281 0.868 0 40 CCAB Cc1ccc(C(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1 6755527 BNVLOYOXSFDSMA-UHFFFAOYSA-N 287.319 0.322 0 40 CCAB COc1cccc(C(=O)NC[C@](C)(O)C(=O)O)c1 90275592 PNXZVHCFOXLGPC-LBPRGKRZSA-N 253.254 0.261 0 40 CCAB NC(=O)[C@H]1COCCN1c1ncnc2sccc12 97049850 UTQVPKQSLHNRIA-MRVPVSSYSA-N 264.310 0.382 0 40 CCAB CC(=O)N1CCN(C(=O)COc2nc(C(C)C)no2)CC1 70039919 OYUMOYIAKAKKBE-UHFFFAOYSA-N 296.327 0.263 0 40 CCAB COc1cc(F)c(NC(=O)N(C)C[C@H](O)CO)cc1F 97164737 SHLDKONJMHPRRZ-ZETCQYMHSA-N 290.266 0.790 0 40 CCAB CCN(CCO)C(=O)Cn1cnc2c(C)cccc2c1=O 97177438 TWIMOBSQBQRTCA-UHFFFAOYSA-N 289.335 0.546 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)NCc1ncnn1C 95962433 HCGNYIWDDCKGAX-SECBINFHSA-N 263.301 0.839 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C1 95956453 DPYXYMCYPKPBLH-MGPQQGTHSA-N 290.367 0.651 0 40 CCAB CC(=O)NC[C@H]1CCCN(C(=O)[C@H]2CCN(C)C(=O)C2)C1 95956228 RAJBFCMUJISCME-OLZOCXBDSA-N 295.383 0.230 0 40 CCAB CSc1ncc(C(=O)O)c(N2CCOCC2)n1 20385476 KNDSIJYXRVTBDT-UHFFFAOYSA-N 255.299 0.733 0 40 CCAB COC[C@@H]1CCN(C)C2(C1)CN(C(=O)c1cnccn1)C2 306134527 NQGBRZLRLVOXEE-GFCCVEGCSA-N 290.367 0.659 0 40 CCAB COC(=O)Cc1cc(=O)n2c(c1C(=O)OC)CCC2 34189196 BOIHQRCDEDSXCP-UHFFFAOYSA-N 265.265 0.297 0 40 CCAB Cc1cc(NCCN2C[C@@H](C)O[C@H](C)C2)n2ncnc2n1 26147985 SCFXXDHPIQGUCT-VXGBXAGGSA-N 290.371 0.954 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(CO)C(=O)O 218027017 AZPQYKROTFGSDF-DMDPSCGWSA-N 284.333 0.650 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1CC[C@@H](c2cc[nH]n2)C1 72385995 FRXNEPLPDJYLQK-SNVBAGLBSA-N 295.368 0.630 0 40 CCAB COCC(=O)N[C@H](C(=O)N[C@@H]1CC=CCC1)C(C)C 78122201 UATOZVJLWITIRD-YPMHNXCESA-N 268.357 0.999 0 40 CCAB CC(=O)N1CCN(C(=O)c2ccc3nsnc3c2)CC1 38488902 SXGNSNZFIGBOPM-UHFFFAOYSA-N 290.348 0.996 0 40 CCAB COCC(=O)NCc1ccc(OC)c(OC)c1OC 45203195 NDNNTWGTAYHRNY-UHFFFAOYSA-N 269.297 0.975 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2CCCCC2)n(C)n1 40757540 DXFDLMMCALGKII-UHFFFAOYSA-N 264.329 0.471 0 40 CCAB CCOC(N[C@@H]1CCS(=O)(=O)C1)(OCC)OCC 40177527 GIQZRLSXUIHFCP-SNVBAGLBSA-N 281.374 0.484 0 40 CCAB O=C(NCCn1cccn1)c1nnc2ccccc2n1 46088121 ZNSLNBCUPSHCPX-UHFFFAOYSA-N 268.280 0.651 0 40 CCAB CCCc1nnnn1C[C@H]1CCCN(S(C)(=O)=O)C1 85251804 QZDQWNIXRKNXMA-JTQLQIEISA-N 287.389 0.297 0 40 CCAB O=C1NC(=O)C2(CCNCC2)N1CCc1ccccc1 84195155 AKQZRMOQHJXIHZ-UHFFFAOYSA-N 273.336 0.903 0 40 CCAB Cc1cnc(C(=O)N2CC[C@@]3(C[C@H]3C(=O)N(C)C)C2)cn1 96075898 FBCUMNPNXGOIRQ-XHDPSFHLSA-N 288.351 0.725 0 40 CCAB CO[C@@H](C(=O)N1CCO[C@H](C(=O)O)C1)c1ccccc1 50437339 AUEDCAPYVIZTSM-NWDGAFQWSA-N 279.292 0.686 0 40 CCAB CCOC(=O)[C@H]1CCCN1CCC(=O)N1CCN(C)CC1 330031595 ARDDTAXSMBTTTE-CYBMUJFWSA-N 297.399 0.178 0 40 CCAB O=C1N(C[C@@H]2CCCO2)CCN1C1CCNCC1 91500987 RGKSLWWUGIORCN-LBPRGKRZSA-N 253.346 0.655 0 40 CCAB N[C@H](CC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1 241121836 JEFCDKXRQYOISL-CQSZACIVSA-N 287.363 0.910 0 40 CCAB Cc1c[nH]c([C@@H]2CCN(C(=O)Cn3ccnc3)C2)n1 257226686 FLRITLINZOOTEI-LLVKDONJSA-N 259.313 0.931 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)O[C@H]1C=NN[C@@H]1N2 255188222 JAGVHXBKBMRPFQ-QWRGUYRKSA-N 282.325 0.025 0 40 CCAB Cc1cc(=O)n(C)cc1NC(=O)C1(C(=O)O)CC1 262259130 GBEUBSZSMJTSBF-UHFFFAOYSA-N 250.254 0.497 0 40 CCAB O=C(O)[C@H]1C[C@@H]1C(=O)NC1CCN(c2ncccn2)CC1 37793187 RZAQGAWCOOOPEQ-QWRGUYRKSA-N 290.323 0.282 0 40 CCAB O=C(NCCn1cccnc1=O)[C@@H]1CCc2ccccc2O1 675007576 GDHDDUFRODIKCK-AWEZNQCLSA-N 299.330 0.753 0 40 CCAB CCn1nccc1CN1CCN(CCOC)C(=O)C1 97051949 SCULKWUZFKPWIG-UHFFFAOYSA-N 266.345 0.194 0 40 CCAB CN1OC2(CCN(Cc3ccc(CO)o3)CC2)CC1=O 1549168480 WYPFYYVLDQTPNY-UHFFFAOYSA-N 280.324 0.900 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](C)O1 5373098 LVWXNMFBEPMGEA-SQNXGDPESA-N 265.309 0.927 0 40 CCAB CC1(CNC(=O)c2ccc(Cn3cnnn3)cc2)COC1 19714860 NZUQHAYSJNDMDH-UHFFFAOYSA-N 287.323 0.488 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@H](Oc2ncccn2)C1 575604999 JWMQUNKOLLJDSU-LBPRGKRZSA-N 292.339 0.772 0 40 CCAB O=C1OCCN1[C@@H]1CCN(c2ncnc3c2CCC3)C1 853808569 HRJVIVJXIUDELW-SNVBAGLBSA-N 274.324 0.996 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncnc(C4CC4)c3F)C[C@@H]2C1=O 1888834091 HORUOEBZHOUTKG-DTORHVGOSA-N 290.298 0.544 0 40 CCAB NC(=O)c1ncn2c1CC[C@@H](C(=O)NC1CCC1)C2 2055717897 CLYTVNOESATTNQ-MRVPVSSYSA-N 262.313 0.213 0 40 CCAB CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 1572939 HGCNKOLVKRAVHD-RYUDHWBXSA-N 296.392 0.879 0 40 CCAB endogenous,in-man OCCOCCN1CCN(c2ccccc2F)CC1 40229434 RQTSJJWQUJPDCD-UHFFFAOYSA-N 268.332 0.957 0 40 CCAB COc1ccc(/C=C2/NC(=O)CN(C(C)=O)C2=O)cc1 48146 DHTWSXQNUMZDAD-KPKJPENVSA-N 274.276 0.541 0 40 CCAB COC(=O)C/C(C(=O)OC)=C(\N)NC(=O)c1ccccc1 100431796 VAWXNAJSPHWNTF-BENRWUELSA-N 292.291 0.323 0 40 CCAB COc1ccc2nc(C(=O)N3CCNC(=O)C3)ccc2c1 40480641 KVSUOLIZSOTAIT-UHFFFAOYSA-N 285.303 0.815 0 40 CCAB COc1cccc(CCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 40476583 FNWRWYVLAUFTGZ-GFCCVEGCSA-N 297.376 0.931 0 40 CCAB C[C@H]1COCCN1C(=O)Cn1ncc2ccccc2c1=O 40509689 IQRGHOSEGVUXKS-NSHDSACASA-N 287.319 0.644 0 40 CCAB C[C@@H](NS(=O)(=O)c1cnn(C)c1)[C@H]1CCCO1 40528103 NRZXEXPRQSGKIU-PSASIEDQSA-N 259.331 0.266 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)c1cc(C2CC2)on1 40521802 JFZXPUAVRCQTBQ-VIFPVBQESA-N 263.297 0.951 0 40 CCAB CNC(=O)[C@H](NC(=O)c1cnccn1)c1ccccc1 40555144 KDMQJBUVYVREDP-GFCCVEGCSA-N 270.292 0.694 0 40 CCAB COC[C@H](C)NC(=O)[C@H]1CCCN(c2cnccn2)C1 32778285 QXPGKBJDRWAXFW-RYUDHWBXSA-N 278.356 0.844 0 40 CCAB CCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 170611 IISVEVGHLRHTOU-UHFFFAOYSA-N 256.693 0.497 0 40 CCAB biogenic COC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1 211673 XFQDWAIQPTTZAF-NSHDSACASA-N 297.332 0.848 0 40 CCAB COC[C@@H](C)N1CCN(C(=O)[C@@H](C)CC(=O)OC)CC1 79101794 XTHQDUIIHRPCBJ-NWDGAFQWSA-N 286.372 0.365 0 40 CCAB Cc1ccccc1C(=O)N1CCN(C(=O)CC(=O)O)CC1 2456231 LJUQCDQSBHZBKZ-UHFFFAOYSA-N 290.319 0.754 0 40 CCAB CC1(C)O[C@H]2CO[C@]3(CN)OC(C)(C)O[C@@H]3[C@@H]2O1 3851467 VLUAPWWRTMJKAJ-FNOROQBZSA-N 259.302 0.343 0 40 CCAB C[C@H]1CN([C@H](C)CNC(=O)[C@H](C)n2cncn2)C[C@@H](C)O1 106056238 IUPVXRIKMOYUJE-NDBYEHHHSA-N 295.387 0.453 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3C4C5[C@]6(C[C@H]7C[C@H]7C[C@]516)[C@H]2[C@@H]43 104291142 BKAQNBNJLVGXDL-ZTZPUIOYSA-N 283.331 0.366 0 40 CCAB CCCCN(C(C)=O)c1c(N)n(CCC)c(=O)[nH]c1=O 1696332 BUECZXSDYFHLON-UHFFFAOYSA-N 282.344 0.682 0 40 CCAB OCCN1CCN(C[C@H](O)COc2cccc(F)c2)CC1 22037285 WKIOMTWXDWZVFP-AWEZNQCLSA-N 298.358 0.175 0 40 CCAB COC(=O)[C@@H](C)OC(=O)[C@H]1COc2ccccc2O1 57987562 GOPQHYBPVBOOJB-LDYMZIIASA-N 266.249 0.931 0 40 CCAB COCC(=O)NC[C@H]1CN(c2ccc(F)cc2)C(=O)O1 9069911 IOYUTGWZOMSFPK-NSHDSACASA-N 282.271 0.914 0 40 CCAB O=C(CN1CCn2ccnc2C1)NCC(F)(F)F 97201050 SVZSVLASUBYZAO-UHFFFAOYSA-N 262.235 0.377 0 40 CCAB CNC(=O)C1(C(=O)Nc2ccc(CC(N)=O)cc2)CC1 58391458 GRXPVGPCWZLQRF-UHFFFAOYSA-N 275.308 0.179 0 40 CCAB CCN(CC(=O)NC(C)C)C(=O)[C@H]1CC(=O)N(C(C)C)C1 46141823 STGLKQDZNNJYMD-LBPRGKRZSA-N 297.399 0.616 0 40 CCAB Cc1cc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)no1 100838142 RCRBLLBFYVWIES-OJPPFWEXSA-N 276.248 0.354 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1 12504639 YDYGDLFTYNVSOS-WPRPVWTQSA-N 289.284 0.034 0 40 CCAB in-vitro COc1ccccc1CN(C)C(=O)[C@H]1C[C@H](O)CN1 38059179 VFLQFRHXMLNJIN-NWDGAFQWSA-N 264.325 0.376 0 40 CCAB COc1ccc2[nH]c3c(=O)n(CC(=O)O)ncc3c2c1 408712483 QUYWVSQGOGYHJG-UHFFFAOYSA-N 273.248 0.971 0 40 CCAB CC(=O)N[C@@H](C)C(=O)NCc1cccc(CO)c1 71353760 SQYSLGNIMRONSE-VIFPVBQESA-N 250.298 0.320 0 40 CCAB CCC(NNc1ccccc1)=C1C(=O)NC(=O)NC1=O 9287740 GQBVNOOOEFZSRV-UHFFFAOYSA-N 274.280 0.633 0 40 CCAB C[C@@H](C(=O)Nc1ccc(N(C)C)cn1)S(C)(=O)=O 49475635 COTMDRGQESQSGH-QMMMGPOBSA-N 271.342 0.519 0 40 CCAB Cc1cc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)no1 65419075 VQNMXQAVVZUFFR-SECBINFHSA-N 287.341 0.137 0 40 CCAB COc1cccc(C(N)=O)c1OCC(=O)N1CCCC1 6606901 WNIIYGAFLGHQLF-UHFFFAOYSA-N 278.308 0.795 0 40 CCAB O=C(O)/C=C/C(=O)Nc1cc(CC(=O)O)ccc1O 5762721 BYFYRFAXGRRVPQ-ONEGZZNKSA-N 265.221 0.599 0 40 CCAB O=C(c1ccccc1-n1cnnn1)N1CCN(C2CC2)CC1 96402388 SAEQCHLCVUCMNM-UHFFFAOYSA-N 298.350 0.583 0 40 CCAB CCn1nnc2cc(C(=O)N3CCOCC3)ccc21 15420625 PDNLHYPHXLKSBN-UHFFFAOYSA-N 260.297 0.924 0 40 CCAB CCc1n[nH]c([C@H]2CN(CCn3cccn3)CCO2)n1 83830160 VNXVRHXXFFHLQG-LLVKDONJSA-N 276.344 0.637 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1ccc(Cl)cc1 8169511 OISUEUDPKJIPKI-UHFFFAOYSA-N 276.745 0.619 0 40 CCAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCCC1 8181115 SSGLRMDYMTVUGM-UHFFFAOYSA-N 287.319 0.702 0 40 CCAB Cc1cnn(C[C@@H](C)NCCCS(=O)(=O)N(C)C)c1 69520669 GQPCIWYHUPCUCA-GFCCVEGCSA-N 288.417 0.451 0 40 CCAB COc1cc(CNC[C@@H]2CN(C)CCO2)cc2c1OCO2 69581333 FTNFFUJDXLEMEM-GFCCVEGCSA-N 294.351 0.844 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1ccncc1 9858872 NQZSQAVGXPVVMB-UHFFFAOYSA-N 250.302 0.088 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)C2CCOCC2)CC1 69923232 USNZZDVIAFOMKW-ZDUSSCGKSA-N 270.373 0.328 0 40 CCAB COCCc1nnc(SCc2ccccn2)n1N 76065440 QTDSZIUHLUJTPS-UHFFFAOYSA-N 265.342 0.868 0 40 CCAB O=C(NCCCCCO)C(=O)NC1CCCCC1 170333366 YOFYAXXAGQRQQQ-UHFFFAOYSA-N 256.346 0.714 0 40 CCAB COC[C@]1(C(N)=S)CC[C@@H](S(C)(=O)=O)C1 217941497 YHKOFIGEFXGTQS-APPZFPTMSA-N 251.373 0.502 0 40 CCAB COc1cccc(N2C(=O)[C@H](OC)[C@H]2C(=O)O)c1 218276211 OVGWZZSXCBBSCH-VHSXEESVSA-N 251.238 0.510 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)CO 218027364 ZDPQEINZCNRYAS-TUAOUCFPSA-N 255.339 0.277 0 40 CCAB CS(=O)(=O)NCC[C@H]1CCCN(c2cnccn2)C1 72368905 DMQPRRXSECCWHA-LLVKDONJSA-N 284.385 0.632 0 40 CCAB CCN(CC)C(=S)N[C@@H]1CCS(=O)(=O)C1 40168456 VHSFYDROSNVDOL-MRVPVSSYSA-N 250.389 0.390 0 40 CCAB O=C(COc1ccc(Cl)cc1)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468851 RJRQGUGPYMOEMO-IRUJWGPZSA-N 299.754 0.967 0 40 CCAB COc1ccsc1S(=O)(=O)N1CCNC[C@H]1C 193356887 JWLVHTAZDTVGCG-MRVPVSSYSA-N 276.383 0.739 0 40 CCAB CCNC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 43083945 APZNUKCJWMCFLQ-UHFFFAOYSA-N 274.280 0.169 0 40 CCAB O=C(C[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2O1)N1CCC1 96217001 IDAJTJYWKSGGOH-YNEHKIRRSA-N 288.351 0.693 0 40 CCAB Cn1cc(C(=O)NCCCOCC2CCOCC2)cn1 96419312 FJMYOUZPWYZPJR-UHFFFAOYSA-N 281.356 0.983 0 40 CCAB CC(C)C[C@@H]1C[C@H]1NC(=O)N1CCOC2(CNC2)C1 333597609 PFVLVDNKBSDWCB-VXGBXAGGSA-N 267.373 0.805 0 40 CCAB NC(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1 96197056 WHPUBHBKEWVVPS-UHFFFAOYSA-N 291.355 0.236 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)CO 242648945 RMAFVSWNPSFVRM-GMTAPVOTSA-N 275.757 0.540 0 40 CCAB COCCC(=O)NC[C@]1(O)CCN(c2ccccn2)C1 257263347 LPLHXZWJMBGFQQ-CQSZACIVSA-N 279.340 0.176 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)[C@]2(C)CCCN(C)C2)C1 257237553 HHAOFUQQNDOEAP-CABCVRRESA-N 283.416 0.243 0 40 CCAB O[C@@H]1[C@H](O)COC[C@H]1CNCc1ccc2nccnc2c1 585287331 XZGRWHMBMNWPMS-DFBGVHRSSA-N 289.335 0.088 0 40 CCAB CCc1ncnc(N2C[C@H]3C(=O)N(C)C(=O)[C@H]3C2)c1F 866164201 MEQMRRLZLOIHRL-OCAPTIKFSA-N 278.287 0.229 0 40 CCAB Cc1nnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)s1 77487346 NDNBETYSEXJVPL-NSHDSACASA-N 296.396 0.922 0 40 CCAB COC(=O)c1cccc(C(=O)NCC(=O)N(C)C)c1 42392650 WWVHCZCYPTZATK-UHFFFAOYSA-N 264.281 0.291 0 40 CCAB CN1CCN(C)[C@H](CNS(=O)(=O)c2ccccc2)C1 96478217 LIHGTVLLSHSKKR-GFCCVEGCSA-N 283.397 0.211 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)c1cc(C)c(F)cc1F 1548448082 KDPPOLXZHUNEKE-VXGBXAGGSA-N 270.279 0.990 0 40 CCAB CCn1ccc(CN(C)C(=O)c2nn(C)cc2C(=O)O)n1 12358016 FSLTYDYIXCDQML-UHFFFAOYSA-N 291.311 0.607 0 40 CCAB CCOC(=O)[C@H](Cc1cc(N)c(O)c(N)c1)NC(C)=O 5422564 FLIPZPZKDLZOPA-NSHDSACASA-N 281.312 0.167 0 40 CCAB C[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H]1O 17418041 ARGJBKSQAGWATL-PERBPWGJSA-N 268.298 0.128 0 40 CCAB CCCN(C1CC1)S(=O)(=O)c1cnn(CC(=O)O)c1 35651817 UADUTNPFJCAYJF-UHFFFAOYSA-N 287.341 0.531 0 40 CCAB in-vitro O=C(Cn1cnnn1)N[C@@H]1CCCc2ccccc21 3431716 LTPOMNLBESAYBV-GFCCVEGCSA-N 257.297 0.867 0 40 CCAB COC(=O)CCn1ccn2nc3c(c2c1=O)CCCC3 1888897733 VCCGTGLNWXLLMT-UHFFFAOYSA-N 275.308 0.938 0 40 CCAB CCN=c1nc(N2CCN(c3ncc(C)cn3)CC2)cc[nH]1 1888903799 GYVNMFWSPDXYBO-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB Cn1c(=O)c2[nH]c(-c3ccc(O)cc3)nc2n(C)c1=O 529763 YGBHMJNRSBKDLF-UHFFFAOYSA-N 272.264 0.333 0 40 CCAB in-vitro CN(Cc1nc(C2CC2)no1)[C@H]1CCS(=O)(=O)C1 29524435 LDTUQTUJSWZUGK-VIFPVBQESA-N 271.342 0.566 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CC[C@H]2CCOC2)CCO1 262933062 XZWCYHKKMQGXPQ-UWVGGRQHSA-N 257.286 0.115 0 40 CCAB COCCOc1cc(C(=O)NCC(OC)OC)ccn1 244909690 ARPVALZIRIUYPR-UHFFFAOYSA-N 284.312 0.456 0 40 CCAB CC[C@@H](C)CN1C[C@H]2C(=O)NC3(CCNCC3)[C@H]2C1 2056226321 PIEKVFUSXJDXRW-UPJWGTAASA-N 265.401 0.833 0 40 CCAB CC(C)C(=O)N1CCC2(CN(C(=O)c3ncn(C)n3)C2)C1 1018994724 ACQOKPMXKFBCIO-UHFFFAOYSA-N 291.355 0.146 0 40 CCAB Cn1c(=O)n(C)c2c(N3CCSCC3)ncnc21 2086934221 AAWOFWNBXINGIG-UHFFFAOYSA-N 265.342 0.220 0 40 CCAB CN1CC[C@@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@H]21 1565544537 KKYXZESWMBPGBB-ZWNOBZJWSA-N 263.316 0.926 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](n2ccnn2)C1 206934002 ARTCCUWEMCDSNS-SNVBAGLBSA-N 297.340 0.519 0 40 CCAB CC(=O)Oc1ccccc1C(=O)NCCN1CCOCC1 19848290 BXNCWNBILMBKPO-UHFFFAOYSA-N 292.335 0.674 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 617651 XFUYRYWECQBWRT-QWRGUYRKSA-N 255.314 0.967 0 40 CCAB C[C@H](O)CNC(=O)C(=O)Nc1ccc(C(F)(F)F)nc1 40286832 OTKMACAUEULYCS-LURJTMIESA-N 291.229 0.536 0 40 CCAB NC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)CCCC3)CCO1 50857604 ZMNZJOLEKZFDRW-CQSZACIVSA-N 288.347 0.892 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)CC[C@H]2CCCO2)CC1 40520971 JGYLJNWVXFLBRX-LLVKDONJSA-N 290.385 0.049 0 40 CCAB CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1 32551365 ODNIBXMLMSICHP-UHFFFAOYSA-N 296.352 0.642 0 40 CCAB O=C(CCc1nc(-c2ccncc2)no1)N1CCOCC1 22239340 QINXITHSPBWKIL-UHFFFAOYSA-N 288.307 0.923 0 40 CCAB Cn1c(=O)[nH]c(=O)c2ncn(CC(=O)C(C)(C)C)c21 126768 LXNAUFHXIFRBHY-UHFFFAOYSA-N 264.285 0.039 0 40 CCAB O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1nncs1 6062915 ZHVIVBKDPMXKCM-BWBBJGPYSA-N 269.282 0.355 0 40 CCAB NC(=O)c1c(N)sc2c1CCC1(C2)OCCO1 100717714 SPUKVRZPRRDZQE-UHFFFAOYSA-N 254.311 0.661 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](O)C2)cc1 35119048 VDUHZAVPJVEFMW-GFCCVEGCSA-N 298.364 0.790 0 40 CCAB C[C@@H]1CCCCN1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 43808972 XRDBLPKXVPQHSN-WSKFYRRCSA-N 291.351 0.498 0 40 CCAB NC(=O)C[C@@H](C(N)=O)c1ccc(Br)cc1 57351418 MXTAQNFXYQWPTC-MRVPVSSYSA-N 271.114 0.893 0 40 CCAB CCN(CC)C(=O)CN1CCN(C(=O)C2CC2)CC1 58344655 JRYRUIHYVPNYFJ-UHFFFAOYSA-N 267.373 0.409 0 40 CCAB CN(C=O)C[P@](=O)(O)[C@H](Cc1ccccc1)C(=O)O 2261593 VTJDMBHHAIXNPV-LLVKDONJSA-N 285.236 0.998 0 40 CCAB CCN(CC)C(=S)S[C@H]1C(=O)N=C(N)N=C1O 2205735 UGTPIAXBZDZMPM-UHFFFAOYSA-N 274.371 0.526 0 40 CCAB O=C1[C@@H]2[C@@H](C(=O)N1[C@H]1CCCS1(=O)=O)[C@H]1C=C[C@H]2C1 100759641 YCHBXRLOROHSSC-HHKYUTTNSA-N 281.333 0.328 0 40 CCAB C[C@@H](NC(=O)NCCc1cnn(C)c1)c1nncn1C 46962820 DPCUROMXUNQFER-SECBINFHSA-N 277.332 0.152 0 40 CCAB Cc1ccc(OCCN(C)C(=O)[C@@H]2C[C@@H](O)CN2)cc1 37802340 VZPFKAXKHIMUKK-OCCSQVGLSA-N 278.352 0.555 0 40 CCAB CC1(C)NC(=O)N(CC(=O)NCc2ccccc2F)C1=O 3368597 SPRWJUACFKDRER-UHFFFAOYSA-N 293.298 0.772 0 40 CCAB Cc1ccc(C(=O)OCC(=O)NC(=O)NC2CC2)c(O)c1 5225242 OHDDYXIBHRFOPF-UHFFFAOYSA-N 292.291 0.846 0 40 CCAB CC1CCN(CCNC(=O)c2ccnn2C)CC1 65403730 GULQHIMXFNMPSL-UHFFFAOYSA-N 250.346 0.882 0 40 CCAB O=C(CS(=O)(=O)C[C@H]1CCCO1)NCc1ccccc1 65401430 BEVDJUZPEVCXJM-CYBMUJFWSA-N 297.376 0.897 0 40 CCAB CNC(=O)[C@@H](CC(C)C)NC(=O)c1cnc(C)cn1 65554290 RYZCRTYMAFFCET-SNVBAGLBSA-N 264.329 0.676 0 40 CCAB C[C@@H]1CN([C@H](C)c2nc(N)nc(N(C)C)n2)C[C@@H](C)O1 14141007 WIWWXBWFOPHFPW-OPRDCNLKSA-N 280.376 0.690 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCC(c2cn[nH]c2)CC1 97203201 CHHOFPYWALNMGZ-VIFPVBQESA-N 279.344 0.433 0 40 CCAB Cn1cnnc1[C@@H]1CCCN(C(=O)NCc2cc[nH]n2)C1 69382625 VVUWRDWTXWKCQA-SNVBAGLBSA-N 289.343 0.627 0 40 CCAB COCCN(c1nccc(C(F)(F)F)n1)[C@H](C)C(N)=O 69619498 KCKOBAXGOCZMSG-SSDOTTSWSA-N 292.261 0.822 0 40 CCAB C[C@@H](O)CN(CCCNS(C)(=O)=O)C1CCCCC1 69737162 JAGXQADDPRXROL-GFCCVEGCSA-N 292.445 0.941 0 40 CCAB COCCCNC(=O)CN(C)c1nc(C)nc(C)c1C 84052283 IIUVUHZWLZOLQP-UHFFFAOYSA-N 280.372 0.991 0 40 CCAB O=C([C@H]1COCCN1)N1CCN(c2ccccc2F)CC1 88370053 JJFNNKXIEHXNLN-CYBMUJFWSA-N 293.342 0.463 0 40 CCAB CCN1CC[C@H](N(C)c2cnn(C)c(=O)c2Cl)C1 95959053 GXVNMFVZCYQJKD-VIFPVBQESA-N 270.764 0.964 0 40 CCAB C[C@H](NC(=O)[C@H]1CNC(=O)N1)c1ccc2c(c1)OCCO2 89905109 OJONTZVAUWCOQA-WCBMZHEXSA-N 291.307 0.316 0 40 CCAB C[C@H]1CCCN(CCNc2ncccc2S(N)(=O)=O)C1 89929805 DSGPSJBYTKZJCP-NSHDSACASA-N 298.412 0.873 0 40 CCAB CN1CCN(C(=O)c2nc(=O)[nH][nH]2)Cc2ccccc21 76021032 XTQYTJRWZJYCSI-UHFFFAOYSA-N 273.296 0.190 0 40 CCAB COC(=O)c1cc2c(nc1N1CCOCC1)CCNCC2 306124703 BWYOQKMLEWTOKJ-UHFFFAOYSA-N 291.351 0.393 0 40 CCAB Cn1cc(CN2CC[C@@H](c3cc(CCO)[nH]n3)C2)cn1 72385816 OIJTWBJQEFRPMN-GFCCVEGCSA-N 275.356 0.668 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1 35178090 XYQQPBFPXGTMHK-LBPRGKRZSA-N 290.319 0.580 0 40 CCAB CCOC(=O)N1CCN(Cc2ncc(C(=O)O)cn2)CC1 217344056 WOYBCSUQBGFKJD-UHFFFAOYSA-N 294.311 0.449 0 40 CCAB CC(C)(C)OC(=O)N[C@]1(CN)CC[C@@H](S(C)(=O)=O)C1 217937953 YFYVKTYBJYNUHV-BXKDBHETSA-N 292.401 0.806 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CC[C@H](c2cc[nH]n2)C1 72357408 IDJJTRIGVQBSNZ-QMMMGPOBSA-N 267.314 0.311 0 40 CCAB CS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCN2)cc1 225451295 TULQEMILMPHRPX-CYBMUJFWSA-N 296.392 0.501 0 40 CCAB CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C 47218862 HAQNRMKBCZSDCI-UHFFFAOYSA-N 289.291 0.676 0 40 CCAB CCO[C@H]1C[C@@](O)(CNC(=O)Cc2cnn(C)c2)C1(C)C 191781955 UNTPYKBLIHHYRU-SWLSCSKDSA-N 295.383 0.645 0 40 CCAB COCCN1CN(S(=O)(=O)CCC(C)(C)C)CC1=O 330032785 RVGOIBDOXZRGBD-UHFFFAOYSA-N 292.401 0.501 0 40 CCAB Cn1cc(N2C[C@@H]3CN(Cc4ccncc4)C[C@@H]3C2=O)cn1 96245243 RRGYNAFYKWHLCH-ZFWWWQNUSA-N 297.362 0.910 0 40 CCAB C[C@H](O)[C@@](Cl)(I)S(C)(=O)=O 96520036 ITFDULIGWGOEAZ-IUYQGCFVSA-N 298.529 0.739 0 40 CCAB CCCN1Cc2nc(N3CCC(O)CC3)ncc2C1=O 96182604 GHSNENSPMCTVAY-UHFFFAOYSA-N 276.340 0.804 0 40 CCAB COCC[C@H](NC(=O)c1ccc2c(c1)CCO2)C(=O)O 52784238 HRDVFNWAAIGCKF-NSHDSACASA-N 279.292 0.841 0 40 CCAB COCNC(=O)OCCS(=O)(=O)c1ccccc1 255187124 BJEOMXUUOBMVTC-UHFFFAOYSA-N 273.310 0.790 0 40 CCAB Cc1noc(C)c1C(=O)N1CCN(C(C)C)[C@H](C(N)=O)C1 257314151 UVNWXEKTPKZALC-NSHDSACASA-N 294.355 0.312 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1ccccn1 257299447 RQCRTGBJKBQAPY-ZDUSSCGKSA-N 290.367 0.362 0 40 CCAB CN(C(=O)/C=C/c1ccnn1C)[C@@H]1CCCC[C@@H](O)[C@@H]1O 585288932 BUMFKFRGSGUKNQ-AZTXLIBOSA-N 293.367 0.556 0 40 CCAB O=C(c1ccncn1)N1CC[C@@]2(CCCO2)C(=O)C1 585289941 XYMGEONOEFRIDG-ZDUSSCGKSA-N 261.281 0.441 0 40 CCAB NC(=O)CCN1CCC[C@](O)(COc2cccc(F)c2)C1 585269555 YQJJDPSJZLACPZ-OAHLLOKOSA-N 296.342 0.907 0 40 CCAB CONC(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1 47305202 RMDFJENBSMAKCY-SSDOTTSWSA-N 261.274 0.666 0 40 CCAB Cc1ccc(NC(=O)NC[C@H](O)CN2CCOCC2)cc1 95349397 FLLARBBSNKUBSG-AWEZNQCLSA-N 293.367 0.810 0 40 CCAB O=C(O)C1CC(NS(=O)(=O)c2cccnc2)C1 693453391 RJDVETBJGFLGOZ-UHFFFAOYSA-N 256.283 0.223 0 40 CCAB COC(=O)C1(NC(=O)OC(C)(C)C)[C@H]2CNC[C@@H]21 214997466 LWOPWUYERHQJFQ-YUMQZZPRSA-N 256.302 0.272 0 40 CCAB COCC(=O)NCC[C@H]1CCCCN1C(=O)c1cc[nH]n1 19749044 ZJUVEGYJEPQEOC-LLVKDONJSA-N 294.355 0.557 0 40 CCAB CCCCNC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 103066367 DSIKXZIJQARSPZ-GHMZBOCLSA-N 264.325 0.854 0 40 CCAB O=C(Cn1cccc1)N1CCC(N2C(=O)COC2=O)CC1 245173967 YEJMLGQJMNRQFU-UHFFFAOYSA-N 291.307 0.458 0 40 CCAB O=C(NC1CC2(CCN(C(=O)c3cc[nH]n3)C2)C1)C1CC1 1565543932 COGWMCOEPVUWFQ-UHFFFAOYSA-N 288.351 0.931 0 40 CCAB CO[C@H]1CN(C(=O)C2CC(O)C2)[C@@H]2CCCO[C@H]12 2055756424 MXDPVCOERIWECS-UFJRKFNTSA-N 255.314 0.162 0 40 CCAB C[C@@H](CNS(C)(=O)=O)N1CCN(c2ccccc2)CC1 32440882 OOMUMUHBWRSWQF-ZDUSSCGKSA-N 297.424 0.746 0 40 CCAB O=C(O)CN1CCN(C(=O)CCc2ccccc2)CC1 20180566 REIXRUACZJNYJO-UHFFFAOYSA-N 276.336 0.848 0 40 CCAB CCOc1ncccc1C(=O)N1CCN(C(C)=O)CC1 40480534 NVHKELMKOXSNON-UHFFFAOYSA-N 277.324 0.785 0 40 CCAB Cn1c(=O)[nH]c(=O)c2[nH]c(NCc3ccco3)nc21 195973 CETHRXXIKMKPBV-UHFFFAOYSA-N 261.241 0.155 0 40 CCAB C[C@@H]1CC(=O)N(C[C@@H](O)COc2ccc(F)cc2)C1=O 101456355 AWEAGNLYYULNBY-MWLCHTKSSA-N 281.283 0.960 0 40 CCAB COC(=O)C1(C(=O)OC)C[C@@H]1[S@@](=O)c1ccccc1 482026 YNICJPAZVSKFBD-APBUJDDRSA-N 282.317 0.899 0 40 CCAB O=S(=O)(c1cccc2nonc12)N1CCOCC1 212885 RCEHNSNJFWFPQN-UHFFFAOYSA-N 269.282 0.244 0 40 CCAB CN1C(=O)N(C)[C@H](O)[C@@](Cl)(Br)C1=O 1642631 KQQVKJJBCQARKS-CVYQJGLWSA-N 271.498 0.159 0 40 CCAB COCC(=O)NC[C@H]1CN(c2ccccc2)C(=O)O1 9067371 OHFQEOSQXMKFNO-NSHDSACASA-N 264.281 0.774 0 40 CCAB Nc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1 12566495 LDMNOPGQZGPRMA-UHFFFAOYSA-N 254.315 0.067 0 40 CCAB CC[C@H](C)NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 36390299 LJYZKKVACLBWJO-IVZWLZJFSA-N 250.364 0.729 0 40 CCAB O=C(c1ccccc1)N1CCc2n[nH]c(=O)cc2C1 59591743 BGXAVGZIZMRHQW-UHFFFAOYSA-N 255.277 0.968 0 40 CCAB COC[C@H](C)NC(=O)Cn1c(=O)oc2ccccc21 2658040 MZKZCDAXOMOWQE-VIFPVBQESA-N 264.281 0.746 0 40 CCAB CCCCn1c(N)c(NCC(C)C)c(=O)[nH]c1=O 3267990 NEVPOYBLIBCYCR-UHFFFAOYSA-N 254.334 0.987 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(C[C@H]3CCCO3)C[C@]23C=C[C@H]1O3 3882409 ZIXZUJGRFYPACJ-YNXVLUOKSA-N 279.292 0.032 0 40 CCAB CCOC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 4338777 GTOUOKRFUGOXGH-UHFFFAOYSA-N 290.327 0.642 0 40 CCAB NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 6508895 FFJVHRZBQXHUFX-MRVPVSSYSA-N 262.265 0.296 0 40 CCAB CCOc1ccccc1NC(=O)[C@@H](C)N1CCNC(=O)C1 14930452 FRNJIUGPWZVXKE-LLVKDONJSA-N 291.351 0.844 0 40 CCAB CC(=O)Nc1nc(S(=O)(=O)CCc2ccccc2)n[nH]1 21356910 IVODMGQWDZEMPJ-UHFFFAOYSA-N 294.336 0.780 0 40 CCAB C[C@H](O)CN1CCN(C(=O)[C@@H](C)OCC2CC2)CC1 71871379 TYMJMGSBZFQWJW-NWDGAFQWSA-N 270.373 0.327 0 40 CCAB CCC(CC)NC(=O)COC(=O)c1ccc[nH]c1=O 16045178 IDFJYTMKVSTYRN-UHFFFAOYSA-N 266.297 0.837 0 40 CCAB CNC(=O)Cc1noc(-c2cnn(-c3ccccc3)n2)n1 83881846 KPYROFNOLUAGHI-UHFFFAOYSA-N 284.279 0.606 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1ccc(F)cc1 8169512 HRLNAJIOHRITOZ-UHFFFAOYSA-N 260.290 0.105 0 40 CCAB C[C@@H](O)CN1CCC(CNCCCN2CCCC2=O)CC1 69597230 RHXFZTLNFIASKC-CQSZACIVSA-N 297.443 0.681 0 40 CCAB Cc1cc(NC(=O)CSc2nnc(C)c(O)n2)no1 18094097 BWZPZNPNTWDXRL-UHFFFAOYSA-N 281.297 0.913 0 40 CCAB O=c1[nH]nnn1-c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 117613143 NMBLXJKOYIUYNC-UHFFFAOYSA-N 275.146 0.883 0 40 CCAB COc1ccc2c(CC(=O)N(C)C[C@H](O)CO)coc2c1 95456664 KXLPPGBFJUKEDF-NSHDSACASA-N 293.319 0.796 0 40 CCAB Cc1noc(C)c1CC(=O)N1CCOC[C@H]1C(=O)O 88374032 BPPAHUODEDXODF-JTQLQIEISA-N 268.269 0.146 0 40 CCAB CN1C(=O)N[C@@](C)([C@@H]2CCCN(Cc3ccon3)C2)C1=O 76059308 IRFJYAGHUXOURT-YGRLFVJLSA-N 292.339 0.827 0 40 CCAB CCN(CC)C[C@H](O)CSc1nc2c(N)ncnc2[nH]1 408722849 GRLHCZJASRXJLP-QMMMGPOBSA-N 296.400 0.730 0 40 CCAB CCOC(=O)N1CCN[C@H]1S[C@@H]1CCS(=O)(=O)C1 217357420 CKROPFULTNULOB-RKDXNWHRSA-N 294.398 0.252 0 40 CCAB Cn1cc(C(=O)N2CCO[C@H](c3cc[nH]n3)C2)cn1 72386007 QEAYBWLGMKITBC-NSHDSACASA-N 261.285 0.357 0 40 CCAB c1cc(-c2noc(C3CC3)n2)nc(N2CCNCC2)n1 36532796 CQBRIIWNMZEBIX-UHFFFAOYSA-N 272.312 0.814 0 40 CCAB Cc1ccnc(C2CN(C(=O)c3ccn(C)n3)C2)n1 72385780 FQQNKXMCHLZSAR-UHFFFAOYSA-N 257.297 0.758 0 40 CCAB Cc1nc2c(Nc3cnn(C)c3)nc(N)nc2n1C 72240962 MAHCZROVRMKOOW-UHFFFAOYSA-N 258.289 0.731 0 40 CCAB OC[C@@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 72397386 MLGWSRAYMBHDGQ-CYBMUJFWSA-N 292.383 0.518 0 40 CCAB C[C@@H]1CC[C@H](C(=O)N2CC[S@@](=O)C(C)(C)C2)O1 89922850 CRBPOIBUWJAYPW-YHTYYEMMSA-N 259.371 0.923 0 40 CCAB O=C(O)Cn1nc(C(=O)N2CCOCC2)cc1C1CC1 44831562 RQMRECQNMLQGEZ-UHFFFAOYSA-N 279.296 0.318 0 40 CCAB O=C(NC1CC1)C1CCN(CCn2cccn2)CC1 49000534 OEYRQGSAGNTFDH-UHFFFAOYSA-N 262.357 0.874 0 40 CCAB Cc1nnnn1C[C@H](O)CN1CCc2ccccc2C1 193416123 NOGKGPSBFMQPCU-CQSZACIVSA-N 273.340 0.401 0 40 CCAB O=C(O)c1ccn(-c2cc(N3CCOCC3)ncn2)n1 44845828 DVIMOYKSSGNNQG-UHFFFAOYSA-N 275.268 0.197 0 40 CCAB COc1ccc(CN2C(=O)CO[C@@H]3CNC[C@H]32)cc1 96246434 UHFPYRIDQIULFG-CHWSQXEVSA-N 262.309 0.394 0 40 CCAB CO[C@H]1CN(C(=O)c2ccncn2)[C@@H]2CCCO[C@H]12 96187007 RGEDHQLBDMNEDY-WOPDTQHZSA-N 263.297 0.495 0 40 CCAB Cn1cc(CN2CC[C@@H](O)[C@@H]2Cc2cccnc2)cn1 96200099 BCFQITGJXBZESZ-LSDHHAIUSA-N 272.352 0.993 0 40 CCAB CC(Nc1cccc(F)c1)=C1C(=O)NC(=O)NC1=O 97953221 FFKOTOYLCQIHNR-UHFFFAOYSA-N 263.228 0.878 0 40 CCAB O=C(N=c1[nH]cc[nH]1)[C@H](Cc1ccccc1)n1cnnn1 96224057 JOBLGUJJYWROME-NSHDSACASA-N 283.295 0.241 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@]12CCN(C(=O)c1ccnnc1)C2 96228629 POCNNHXQDMPWTE-BXUZGUMPSA-N 274.324 0.417 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(N)CN 242723059 YCKXHOVRZDNTML-YNEHKIRRSA-N 284.381 0.252 0 40 CCAB O=c1/c(=C/Nc2ccc(F)cc2)sc2ncnn12 256055676 PHQIXXWNHJEBID-UITAMQMPSA-N 262.269 0.859 0 40 CCAB CNc1nccnc1[C@@H]1CN(Cc2cnn(C)c2)CCO1 257241439 HYAROWBAQMQKHY-LBPRGKRZSA-N 288.355 0.825 0 40 CCAB Cc1ccc2nc(O)c(CNC[C@@H](O)CO)cc2c1 585292499 JTTZSENNBWWSGV-GFCCVEGCSA-N 262.309 0.692 0 40 CCAB Nc1cnn(CC(F)(F)F)c1C(=O)NC[C@@H]1CCCO1 685936411 WDBUQVCBEATWOK-ZETCQYMHSA-N 292.261 0.936 0 40 CCAB Cc1cc(S(=O)(=O)N2CC(n3nccn3)C2)ccc1F 888106937 GMVDTQXKAHDIPT-UHFFFAOYSA-N 296.327 0.971 0 40 CCAB Cc1ccc(C)c([C@H](C)NCC(=O)N2CCNC(=O)C2)c1 57591393 DVQFHMOBRHLQRL-ZDUSSCGKSA-N 289.379 0.912 0 40 CCAB CC(=O)N1CCc2cc([C@@H](O)CN3CCOCC3)ccc21 62353847 HDDHIYCSNNIJGB-INIZCTEOSA-N 290.363 0.961 0 40 CCAB Cc1cc(N2CCN(C(=O)N(C)C)CC2)nc(C)n1 40520133 YFWPXOMHMWEULX-UHFFFAOYSA-N 263.345 0.897 0 40 CCAB NC(=O)NC(=O)CSc1nc(CC2CCCC2)n[nH]1 11884523 PPFVMPRBVLXWEL-UHFFFAOYSA-N 283.357 0.824 0 40 CCAB CC(=O)c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O 13842536 ZDIFISAWNNXIIU-UHFFFAOYSA-N 274.276 0.688 0 40 CCAB Cc1ccc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cc1 607853786 AXQNYBFLDCOEBX-CYBMUJFWSA-N 275.352 0.484 0 40 CCAB CCCC[C@H](NC(=O)c1nc2nccc(C)n2n1)C(=O)O 35410185 YTCYJILUWQMJGN-VIFPVBQESA-N 291.311 0.806 0 40 CCAB O[C@@H]1COC[C@@H]1N1CCC(c2[nH]nc3ncccc23)CC1 1848356229 XWOOFPIVTOTKPM-QWHCGFSZSA-N 288.351 0.897 0 40 CCAB CCCNC(=O)CSc1ncc(C(=O)OCC)c(N)n1 5969370 ACEMEBHNHRYFFN-UHFFFAOYSA-N 298.368 0.854 0 40 CCAB Cc1cc2nnnn2c(NS(=O)(=O)c2ccccc2)n1 497191 SBAIPQCRNUKEKE-UHFFFAOYSA-N 290.308 0.629 0 40 CCAB CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)[C@@H](C)O 4403305 MKFOCLXLRFQETN-BGZDPUMWSA-N 270.416 0.282 0 40 CCAB C[C@@H]1CN(C(=O)N2CCCC2)C[C@]12CCNC2=O 2055713378 HRXPXUOBBFGVCT-ZWNOBZJWSA-N 251.330 0.660 0 40 CCAB CC(C)NC(=O)CNC(=O)c1ccc2[nH]cnc2c1 35137622 CLEBHIFOXZGEFH-UHFFFAOYSA-N 260.297 0.817 0 40 CCAB Cc1cccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 30278914 HORVOTZMMOPDII-LBPRGKRZSA-N 282.365 0.710 0 40 CCAB CCCc1noc([C@H](C)N2CCN(C(=O)COC)CC2)n1 40540681 ACPXYRYDCUCBKH-NSHDSACASA-N 296.371 0.874 0 40 CCAB CNC(=O)CN1CCC(NC(=O)Cc2cccs2)CC1 40511041 SDHGJAQMQSEDMV-UHFFFAOYSA-N 295.408 0.617 0 40 CCAB NC(=O)Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O 21023839 NUIDLCBYDXZNQF-UHFFFAOYSA-N 287.254 0.182 0 40 CCAB Cn1cnnc1CNC(=O)[C@@H](CN)c1ccccc1 61612276 FGBYTFKIVTZEFH-NSHDSACASA-N 259.313 0.174 0 40 CCAB C[C@H]1CCCCN1C(=O)CS(=O)(=O)C[C@H]1CCCO1 78306752 SOXHUPJQMWCCPW-NWDGAFQWSA-N 289.397 0.981 0 40 CCAB C[C@@H]1CN(C(=O)CN2C[C@@H](C)OC[C@H]2C)CCO1 105761213 NKULDUXJYMCAGB-IJLUTSLNSA-N 256.346 0.343 0 40 CCAB CC(=O)O[C@H]1O[C@@H](CF)[C@H](OC(C)=O)[C@H]1OC(C)=O 1727985 ZPMKLVJPAIKLDU-MMWGEVLESA-N 278.232 0.107 0 40 CCAB CSc1nc2ccccc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4824379 NTVCUHNVJVZSRA-WHOHXGKFSA-N 296.348 0.370 0 40 CCAB COC(=O)COc1ccc(S(N)(=O)=O)cc1C 1431482 QBKXXOXWFNZXFV-UHFFFAOYSA-N 259.283 0.194 0 40 CCAB C[C@@H](CNS(C)(=O)=O)OC(=O)[C@H]1C[C@H]2CC[C@H]1C2 107362692 UABWBWNTSIGVLH-NAKRPEOUSA-N 275.370 0.904 0 40 CCAB NC(=O)CN1CCC(NC(=O)c2ccsc2)CC1 48234748 RCGXDGCKQRPOIR-UHFFFAOYSA-N 267.354 0.428 0 40 CCAB CCNC(=O)CN(CC)S(=O)(=O)c1cccc(F)c1 12920700 OSTFQONOTIETMK-UHFFFAOYSA-N 288.344 0.972 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@]2(C)CCCNC2)C1 62857252 DICUQULOLIEPIA-TZMCWYRMSA-N 267.373 0.503 0 40 CCAB C[C@@H](C(=O)Nc1nc(CN2CCOCC2)cs1)N(C)C 72314456 RGOVZSFSOYDCSQ-JTQLQIEISA-N 298.412 0.864 0 40 CCAB CC(C)(C)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 4294792 CUCXFTMLQYBTDM-YDEXJTGXSA-N 251.282 0.652 0 40 CCAB CC(C)[C@@H](Sc1nncs1)C(=O)NC(N)=O 5101183 ADFBSPMMVMURKV-RXMQYKEDSA-N 260.344 0.850 0 40 CCAB CC(C)(CO)NC[C@H](O)COc1ccccc1F 6364135 WFPYIARIVMFGJS-JTQLQIEISA-N 257.305 0.926 0 40 CCAB O=C(CNC(=O)c1ccc(F)cc1F)NC1CCOCC1 80401217 KEAHQKMTXVBHDI-UHFFFAOYSA-N 298.289 0.990 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1 7988615 NQQSYJAIMFMJSL-VIFPVBQESA-N 272.308 0.900 0 40 CCAB Cc1nnc(CN2CCN(C[C@H](O)C(C)(C)C)CC2)o1 69655206 QYUGCKLMQPAWTC-LBPRGKRZSA-N 282.388 0.903 0 40 CCAB C[C@@H](NC(=O)NCCC(=O)OC(C)(C)C)c1nncn1C 71921989 RGGXDLFFMIKGTN-SECBINFHSA-N 297.359 0.907 0 40 CCAB Cc1ccc(-n2nncc2CN2CCNCC2)cc1 70460950 LEUPXEHODJZPKM-UHFFFAOYSA-N 257.341 0.981 0 40 CCAB CC12CN3CC(C)(CN(C1)C31CCOCC1)C2=O 19323842 ZINDLYBAKMXOGI-UHFFFAOYSA-N 250.342 0.720 0 40 CCAB CC(C)c1nccc(N2CCOC[C@H]2C(N)=O)n1 97086072 WODIGTKKVFUTBK-VIFPVBQESA-N 250.302 0.291 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 85273785 ZNMFUXBWIXLHPY-SNVBAGLBSA-N 285.344 0.060 0 40 CCAB NCC1(NS(=O)(=O)c2cccc3nonc23)CCCC1 95972632 NYJAHNYNZOCRQQ-UHFFFAOYSA-N 296.352 0.773 0 40 CCAB COC(=O)c1ncn(Cc2occc2C(=O)OC)n1 78995552 OINRIYCUMXPAOT-UHFFFAOYSA-N 265.225 0.493 0 40 CCAB O=C(NCc1ccccc1F)N1CC[C@H](CO)[C@H](O)C1 72159229 PJIAEQRLYOSQBA-DGCLKSJQSA-N 282.315 0.710 0 40 CCAB COC(=O)C1(C(=O)OC)C[C@H]1[S@](=O)c1ccccc1 68713478 YNICJPAZVSKFBD-DGIBIBHMSA-N 282.317 0.899 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1N 218137927 WUYKPGAIHJVSNS-AXFHLTTASA-N 255.295 0.253 0 40 CCAB C[C@H](CO)NC(=O)Cn1cc(Br)ccc1=O 35233788 JVUQZBRLPBHVJR-SSDOTTSWSA-N 289.129 0.108 0 40 CCAB C[C@@H]1Cc2nnc(CO)n2CCN1C(=O)OC(C)(C)C 503852587 GUFJCXKDGXYNPK-SECBINFHSA-N 282.344 0.952 0 40 CCAB CC(C)CNC(=O)N1CCN(c2cnccn2)CC1 26145634 GMAKMEPJCQHVAK-UHFFFAOYSA-N 263.345 0.964 0 40 CCAB NC(=O)Nc1ccc(NC(=O)c2nccnc2N)cc1 32901864 JYHHZXHEHAZTEX-UHFFFAOYSA-N 272.268 0.802 0 40 CCAB O=C1C[C@@H]2CC[C@H](CN1)N2CC(=O)NCc1ccccc1 72373431 FCPNMXRICXUWHU-UONOGXRCSA-N 287.363 0.656 0 40 CCAB CCOC(=O)Cn1cc(C(OCC)OCC)nn1 72159968 OQXWHWPVUARMOH-UHFFFAOYSA-N 257.290 0.913 0 40 CCAB CCOC(=O)c1nc2cc3c(cc2[nH]c1=O)OCCO3 43191556 DBZRJYYIODORCR-UHFFFAOYSA-N 276.248 0.871 0 40 CCAB Cc1c(C(=O)N2CC[C@](C)(C(=O)O)C2)cnn1C 62913012 GELPQRNWWRMSCG-LBPRGKRZSA-N 251.286 0.665 0 40 CCAB CN(C)C(=O)CCCn1nnn(-c2ccccc2)c1=O 191738578 FFJGSLFRJAGCEK-UHFFFAOYSA-N 275.312 0.297 0 40 CCAB O=c1[nH]cc(Br)cc1N1CCOCC1 226005482 NUENXCSIJJQHSW-UHFFFAOYSA-N 259.103 0.974 0 40 CCAB Cc1cc(C)n(CC(=O)Nc2nc(CC(N)=O)cs2)n1 44451350 TWZKGLGLFDLTED-UHFFFAOYSA-N 293.352 0.623 0 40 CCAB CONC(=O)C(=O)N1CCCc2ccc(F)cc21 134762103 BPJVPAKKLVTWBR-UHFFFAOYSA-N 252.245 0.783 0 40 CCAB Cc1nnc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)s1 43407196 MIMQSNGLRSPKPK-ZETCQYMHSA-N 290.370 0.403 0 40 CCAB COc1cc(N2CCN(CC3(O)CCCC3)CC2)ncn1 332414772 LMWYKLJGSSWACQ-UHFFFAOYSA-N 292.383 0.912 0 40 CCAB CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2)O1 96057369 SGFCMKOYYFCWJI-MCIONIFRSA-N 275.352 0.950 0 40 CCAB O=C1[C@H]2CN(c3ncc(F)cn3)C[C@H]2CN1CC1CC1 96245036 XOMPLBWFWLDKRO-PWSUYJOCSA-N 276.315 0.920 0 40 CCAB O=C1CC[C@H](C(=O)Nc2cnn(C3CCOCC3)c2)N1 96123311 ONMPYYRCPBLIME-LLVKDONJSA-N 278.312 0.452 0 40 CCAB N[C@@H]1CCN(c2nccn(Cc3cccc(F)c3)c2=O)C1 96530609 XURDNQMGJJEKBM-CYBMUJFWSA-N 288.326 0.968 0 40 CCAB O=C(c1cccs1)N1CC[C@@](O)(CN2CCOCC2)C1 257294756 QVPJMWBYOBDPFD-CQSZACIVSA-N 296.392 0.657 0 40 CCAB O=C(Nc1nncs1)[C@@H]1CCN(c2cccnn2)C1 257252515 JVAWKXRSEGWWCQ-MRVPVSSYSA-N 276.325 0.793 0 40 CCAB CN1CCN(C(=O)CCOc2ccccc2)C[C@@H]1C(N)=O 257283876 PAGITYOIASKHNY-CYBMUJFWSA-N 291.351 0.083 0 40 CCAB CNCC1(O)CCN(c2nccn3cccc23)CC1 257340530 ZGOXWTJPZIHIBD-UHFFFAOYSA-N 260.341 0.885 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1c1cc(O)n2ccnc2n1 257279657 OHPKSPCTWQULIA-SNVBAGLBSA-N 296.352 0.922 0 40 CCAB CN(C)c1ncc(CN2CCOC[C@@H]2c2ccn[nH]2)cn1 257324660 WPPZSVBGOBOBET-CYBMUJFWSA-N 288.355 0.839 0 40 CCAB CCS(=O)(=O)N1CC2(C[C@@H](CO)CN2CC2CC2)C1 585093870 LTUVLWIGLUZMJP-GFCCVEGCSA-N 288.413 0.115 0 40 CCAB Cc1ccccc1C[C@@]1(CO)CN(CCC(N)=O)CCO1 585275441 DZCWBJDKAKSZRT-INIZCTEOSA-N 292.379 0.476 0 40 CCAB O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCOCC1 5492111 UANRYTIDFNIBDO-UHFFFAOYSA-N 291.286 0.338 0 40 CCAB CCOC(=O)c1cc(O)n([C@@H]2CCS(=O)(=O)C2)n1 5857988 CARZZYHQSCIFHG-SSDOTTSWSA-N 274.298 0.125 0 40 CCAB COCCCNC(=O)c1c(O)n2ccc(C)cc2nc1=O 164574749 BTSCBEKEUUPDGP-UHFFFAOYSA-N 291.307 0.475 0 40 CCAB O=C(CN1CCNCC1)NCc1ccc(Cl)cc1 23292075 FDCGOBWNHQVFRU-UHFFFAOYSA-N 267.760 0.861 0 40 CCAB O=C(c1cccs1)N1CC(CN2C(=O)CCC2=O)C1 585148928 OXLJJTYYBCOEBN-UHFFFAOYSA-N 278.333 0.969 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncnc4[nH]ccc34)C[C@H]2C1=O 1888842874 UQTGOLFELVDSHW-RKDXNWHRSA-N 271.280 0.009 0 40 CCAB Cc1oncc1CN1CCO[C@@H](C(=O)N2CCOCC2)C1 1889108504 WXODQYQRWAIORZ-CYBMUJFWSA-N 295.339 0.043 0 40 CCAB Cc1nc(CN2CCO[C@H](C(=O)N3CCCC3)C2)no1 1889108530 GKMZZQAHZCFJIX-NSHDSACASA-N 280.328 0.201 0 40 CCAB O=C(Cn1cccn1)Nc1ccc2[nH]c(=O)[nH]c2c1 24759441 VMRNEQNYOSMFRD-UHFFFAOYSA-N 257.253 0.691 0 40 CCAB C[C@H](C(=O)NCCc1cn2ccccc2n1)S(C)(=O)=O 40540827 YYVYCRUDLFQITO-SNVBAGLBSA-N 295.364 0.426 0 40 CCAB C[C@@H](C(=O)NCc1cccnc1N(C)C)S(C)(=O)=O 40540970 HWEMGZZKKFLJHI-VIFPVBQESA-N 285.369 0.197 0 40 CCAB CCSCCC(=O)NCC(=O)Nc1cn[nH]c1 51413327 DLBVXVLIRAEBPZ-UHFFFAOYSA-N 256.331 0.608 0 40 CCAB COC(=O)CNC(=O)c1cc(OC)cc(OC)c1 29934 SBILFUYROVMQJR-UHFFFAOYSA-N 253.254 0.607 0 40 CCAB CC1=C(C(N)=O)[C@H](c2ccc(O)cc2)N2NC=NC2=N1 71431 SYKCPTZIRUGWNA-NSHDSACASA-N 271.280 0.411 0 40 CCAB Cc1cccc(O[C@@H](C)C(=O)N2CCNC(=O)C2)c1 23418763 BTSRVQXEOUNEIV-NSHDSACASA-N 262.309 0.721 0 40 CCAB N[C@@]12CCN(C(=O)OCc3ccccc3)[C@H]1CC(=O)N2 97758881 FAPDWHJYURETBM-SMDDNHRTSA-N 275.308 0.572 0 40 CCAB in-vitro CN(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 42623305 INKRIUVDSZKWAZ-UHFFFAOYSA-N 256.283 0.268 0 40 CCAB Nc1c(C(=O)Nc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] 1616421 YGGHTARZSGUZMI-UHFFFAOYSA-N 296.286 0.941 0 40 CCAB O=C(C[C@@H]1NC(=O)NC1=O)Nc1ccc(Cl)cc1 1123643 PBYFHMNCDIKICP-QMMMGPOBSA-N 267.672 0.877 0 40 CCAB C[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@H]1O 4946342 ARGJBKSQAGWATL-XJCFNFQFSA-N 268.298 0.128 0 40 CCAB CC(C)OCCCNC(=O)C(=O)NCc1ccncc1 6328091 NGWULPPZVKICDW-UHFFFAOYSA-N 279.340 0.629 0 40 CCAB Nc1ncc(Br)nc1N1CCCNCC1 6745343 SHBAZYWQPREMSZ-UHFFFAOYSA-N 272.150 0.621 0 40 CCAB CNc1ccc(S(=O)(=O)N2CCOCC2)cc1O 35324120 RNKVSTOQBQFWRM-UHFFFAOYSA-N 272.326 0.455 0 40 CCAB NC(=O)[C@H]1CN(C[C@H](O)c2ccccc2Cl)CCO1 108072227 VLBUDQBDNNHDPA-NWDGAFQWSA-N 284.743 0.560 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@@]3(CCNC3=O)CC2)n1 108524966 IRBQFPGLPWWBSQ-CQSZACIVSA-N 276.340 0.553 0 40 CCAB O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1ccco1 44911459 OLUBSPRZJGRCMK-QWHCGFSZSA-N 294.351 0.747 0 40 CCAB C=C1c2ccccc2C(=O)N1CC(=O)NCCC(=O)NC 58414299 TYYJTPFCOVJBCS-UHFFFAOYSA-N 287.319 0.365 0 40 CCAB CN(C)c1cc(CNC(=O)c2ccc[nH]c2=O)ccn1 36395236 KWGGSZMDPOSJCG-UHFFFAOYSA-N 272.308 0.766 0 40 CCAB CN(CC(=O)NCc1cccc(Cl)c1)S(C)(=O)=O 46120537 IJCLSUPNZMTFSF-UHFFFAOYSA-N 290.772 0.848 0 40 CCAB CCc1c[nH]c(S(=O)(=O)CCCC(=O)N(C)C)n1 95416370 BJDSEENWYCFINO-UHFFFAOYSA-N 273.358 0.614 0 40 CCAB CCCN(CCc1ccccn1)C(=O)Cn1cnnn1 61435668 ANXHNWKLNVAORQ-UHFFFAOYSA-N 274.328 0.549 0 40 CCAB CCOc1ccccc1CN(C)C(=O)[C@@H]1C[C@@H](O)CN1 37822268 DWENEZBGAMKSFO-OLZOCXBDSA-N 278.352 0.767 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)NC[C@H]1CCCO1 48331426 MPILKUHVBWINDD-GHMZBOCLSA-N 252.318 0.750 0 40 CCAB O=C1NCCN(C(=O)c2cnccn2)[C@H]1c1cccs1 72303144 OZTQCJOXRPBTRS-NSHDSACASA-N 288.332 0.851 0 40 CCAB CN1CCc2ncnc(N3CCC[C@@H]3C(=O)N(C)C)c2C1 65476909 NNOJVZWJPYLUCK-CYBMUJFWSA-N 289.383 0.522 0 40 CCAB NC(=O)C1CCN(C(=O)NCCc2ccccn2)CC1 65452754 UYBYFZNSSDWDDN-UHFFFAOYSA-N 276.340 0.531 0 40 CCAB CC[C@@H](C)[C@H](NC(=O)N1CCN(C(C)=O)CC1)C(=O)OC 5348592 DIGPYDQYTVSQJD-PWSUYJOCSA-N 299.371 0.448 0 40 CCAB COc1ccc(CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 4504818 GHFXOEBUKSMCQG-LLVKDONJSA-N 283.349 0.541 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](Nc2cccc3cccnc23)C1 4623851 QAWKUZGCLXNIGF-NWDGAFQWSA-N 278.333 0.805 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)C2)cc1 4778674 ONMBGZTYQZMPAS-UHFFFAOYSA-N 297.380 0.940 0 40 CCAB COc1ccc(-c2nnn(CC(=O)O)n2)cc1NC(C)=O 15081711 IKMBLSSUWWBYKC-UHFFFAOYSA-N 291.267 0.392 0 40 CCAB CN(C)c1ccc(C(=O)N2CCO[C@H](CC(=O)O)C2)cn1 91293625 GSUULQARSMCDJT-LLVKDONJSA-N 293.323 0.463 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccnn1C 17007276 HTDDKLDYKIFYCA-JTQLQIEISA-N 274.284 0.474 0 40 CCAB CC(C)NC(=O)[C@H](C)Sc1n[nH]c(=O)n1C1CC1 8504467 PWKLIZHPDLREAU-ZETCQYMHSA-N 270.358 0.912 0 40 CCAB CC(C)c1nnsc1CN1CCC[C@](O)(CO)C1 72125308 BRBCOPQFXBIJLE-GFCCVEGCSA-N 271.386 0.981 0 40 CCAB C[C@@H](NCCC(=O)N1CCOCC1)[C@@H](C)n1cccn1 69920190 WWHPYIIWBHVEBL-CHWSQXEVSA-N 280.372 0.671 0 40 CCAB CC(C)[C@@H](Nc1cnn(C)c(=O)c1Cl)C(N)=O 95975070 LWWCABBKUIRLQM-MRVPVSSYSA-N 258.709 0.356 0 40 CCAB Cc1nc(C(=O)NCc2nnc(C(C)C)n2C)no1 95942215 NGNHCCVEYZTDTH-UHFFFAOYSA-N 264.289 0.560 0 40 CCAB CN(CC1(O)CCCC1)S(=O)(=O)c1cnn(C)c1 95978057 MGGCDUTYCVHDTL-UHFFFAOYSA-N 273.358 0.346 0 40 CCAB CCn1c(C)cc(C(=O)NC[C@H]2CC[C@H](C(N)=O)O2)c1C 89300303 HJAXSRNLFLNZSP-DGCLKSJQSA-N 293.367 0.888 0 40 CCAB CC(C)(C)OC(=O)NC[C@@H]1CCCN1C(=O)CN 79408957 BKNUTUVIHLYLBM-VIFPVBQESA-N 257.334 0.461 0 40 CCAB Cc1nnc(Sc2c(N)cc(C(N)=O)cc2Cl)n1N 70462524 DUXWBSBLJWBQEI-UHFFFAOYSA-N 298.759 0.786 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](CO)[C@@H]1c1ccc2c(c1)OCO2 218147891 HDPKGKXOHBVRTA-JIMOISOXSA-N 284.333 0.924 0 40 CCAB COc1coc(C(=O)Nc2nncs2)cc1=O 40266624 UGGMVLHIYUTNGY-UHFFFAOYSA-N 253.239 0.752 0 40 CCAB NS(=O)(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1 48801445 XYDLFCCOZRKYOB-UHFFFAOYSA-N 292.242 0.934 0 40 CCAB CNC(=O)[C@H](C)CN(C)c1nc(C)nc(OC)c1C 195567341 ODJWXTHPQGAXDU-MRVPVSSYSA-N 266.345 0.920 0 40 CCAB COCc1nc(N(C)C)ncc1C(=O)NC1CC1 96182816 UIXOARHZJYEFFN-UHFFFAOYSA-N 250.302 0.581 0 40 CCAB CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)cn1 96435531 LNYFMMNTUYBIPN-UHFFFAOYSA-N 295.387 0.993 0 40 CCAB O=C(N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O)c1ccncc1 257320091 VVIOPSWLSFBVCV-MGPQQGTHSA-N 275.352 0.799 0 40 CCAB COc1ccc([C@@H]2CN(S(C)(=O)=O)CCN2C)cc1 257276498 NTZYJJGAWPNALD-ZDUSSCGKSA-N 284.381 0.943 0 40 CCAB CCS(=O)(=O)N(C)C[C@]1(O)CCN(c2ccccn2)C1 257205783 BANRASLDEXPYOM-CYBMUJFWSA-N 299.396 0.304 0 40 CCAB Cc1ncncc1C(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257287125 POQHUSCDQUYHQG-MGPQQGTHSA-N 290.367 0.503 0 40 CCAB COc1cccc([C@H](CNS(C)(=O)=O)OC)c1 96390153 MJUITHTVTLZPNS-NSHDSACASA-N 259.327 0.932 0 40 CCAB CCOCC(=O)NC[C@@H](O)c1ccc(N(C)C)cc1 90611624 YPBPDUMABIAPSE-CYBMUJFWSA-N 266.341 0.939 0 40 CCAB COCCN1CC[C@@]2(CN(C(C)=O)CC(F)(F)C2)C1=O 585093429 WCZUKSQFPUNMJJ-GFCCVEGCSA-N 290.310 0.739 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](CC(=O)N(C)C)C1 585095385 UAJODOWZGSWNCC-RTXFEEFZSA-N 290.367 0.901 0 40 CCAB O=C([C@H]1CCOC1)N1CC(COc2cccnc2)C1 1775996079 TVFYEDHOPCSASF-LBPRGKRZSA-N 262.309 0.955 0 40 CCAB Cc1noc(C)c1CC(=O)N[C@H]1CC(=O)N(C)C1 75158388 SKDADUDGDWJJTJ-VIFPVBQESA-N 251.286 0.181 0 40 CCAB Cc1ccc(NS(C)(=O)=O)cc1NS(C)(=O)=O 5729478 WDBUSPYMOXUIRA-UHFFFAOYSA-N 278.355 0.738 0 40 CCAB CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O 11891162 NYNHAVLNFKMZBJ-SNVBAGLBSA-N 257.311 0.622 0 40 CCAB Cc1ccc(-c2nnn(CC(=O)NCc3ncc[nH]3)n2)cc1 19213025 MBKGGACPNZZAFG-UHFFFAOYSA-N 297.322 0.688 0 40 CCAB O=C(O)[C@@H]1CCCCN1S(=O)(=O)c1cccnc1 19514118 CGRJJDKNMJVXPK-JTQLQIEISA-N 270.310 0.709 0 40 CCAB COC[C@H](C)NC(=O)c1c(O)nc2cc(C)ccn2c1=O 9830160 BVTDFPAIIOEYDX-VIFPVBQESA-N 291.307 0.473 0 40 CCAB O=c1cccc2n1C[C@H]1C[C@H]2CN(S(=O)(=O)C2CC2)C1 245174478 YOLPBXJGPDDNDX-QWRGUYRKSA-N 294.376 0.760 0 40 CCAB Cn1cc(NC(=O)[C@H]2C(=O)NC[C@H]2C(C)(C)C)cn1 585149557 GXZZCTSEBIDRPR-NXEZZACHSA-N 264.329 0.767 0 40 CCAB Cn1nc(C(=O)O[C@@H]2CCOC2=O)c2ccccc2c1=O 3327806 GCNDRXZVYCVMDO-SNVBAGLBSA-N 288.259 0.406 0 40 CCAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)NC(N)=O 4924192 QKFAERHHVJBRAS-ZCFIWIBFSA-N 295.324 0.751 0 40 CCAB CCOC(=O)C1=C(CN2C[C@H](C)O[C@H](C)C2)NC(=O)NC1 18708371 KLDXLVKUNAKKHP-AOOOYVTPSA-N 297.355 0.226 0 40 CCAB O=S(=O)(CCN1CCOCC1)c1ccccc1 20432583 XIYKEJPGXJLYIJ-UHFFFAOYSA-N 255.339 0.793 0 40 CCAB O=C(CCN1CCN(c2ncccn2)CC1)NC1CC1 26898140 PPHFPZUXWJUKNI-UHFFFAOYSA-N 275.356 0.267 0 40 CCAB CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2Cc1ncc[nH]1 2037823857 YLHZOGDYHBEAKJ-KCQAQPDRSA-N 292.383 0.603 0 40 CCAB CNC(=O)C(=O)NCc1ccc([C@@H](O)c2ccco2)s1 206686693 KOVWPOHICBYMMO-NSHDSACASA-N 294.332 0.785 0 40 CCAB Cc1cc(=O)n2nc(N3CCC(C(=O)O)CC3)nc2[nH]1 96516051 KGOWMRJJAYRMQZ-UHFFFAOYSA-N 277.284 0.027 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)o1 31613947 ICUPKYGJKTVGTJ-UHFFFAOYSA-N 286.231 0.480 0 40 CCAB O=c1c(NCc2cccc(F)c2)c(N2CCOCC2)c1=O 101658418 LTJCGWSOUIJXKI-UHFFFAOYSA-N 290.294 0.870 0 40 CCAB COc1cc(NC[C@@H]2CCC(=O)N2C)nc(OC)n1 32529652 RQQVFCUEUPZKDZ-QMMMGPOBSA-N 266.301 0.527 0 40 CCAB CCCn1c(=O)ncc2c1cnn2[C@H]1CCS(=O)(=O)C1 32642328 SSOKLFIEDKBZKT-VIFPVBQESA-N 296.352 0.363 0 40 CCAB CCNC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382457 YYBDPVJQJSZZDZ-IIRVCBMXSA-N 276.336 0.708 0 40 CCAB COc1cccc(-c2nnc(SCC(=O)O)n2N)c1 527691 BAMJGEKPNBIPGF-UHFFFAOYSA-N 280.309 0.844 0 40 CCAB CCn1nnc(NC(=O)COc2ccc(OC)cc2)n1 557407 YRULZIUYOOHMGP-UHFFFAOYSA-N 277.284 0.719 0 40 CCAB CN1CCN([C@@H]2CCN(Cc3ccsc3)C[C@H]2O)CC1 23373617 DNRQOBIMJWOUBW-HUUCEWRRSA-N 295.452 0.931 0 40 CCAB Cn1c(=O)n2n(c1=O)Cc1cccc3cccc(c13)C2 1652826 GCSLXTPCACGULY-UHFFFAOYSA-N 267.288 0.912 0 40 CCAB O=C(c1cc(C(=O)N2CC2)cc(C(=O)N2CC2)c1)N1CC1 1672127 LSNKTNHLGDDMLJ-UHFFFAOYSA-N 285.303 0.054 0 40 CCAB CCOc1c(NC2(CC(=O)O)CCCC2)c(=O)c1=O 100397024 KGYRUADDUIJSRD-UHFFFAOYSA-N 267.281 0.881 0 40 CCAB CNC(=O)CNC(=O)c1cnc(C(C)(C)C)s1 57292417 WECIQCKTZGEASF-UHFFFAOYSA-N 255.343 0.916 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCC(F)(F)F 12541443 ZOAGPAQBSHRGEX-OCAPTIKFSA-N 290.241 0.616 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)N(C)Cc1cc(C)on1 29726884 ANDTXLSVHNCHBJ-VIFPVBQESA-N 268.317 0.649 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](C(=O)O)C1 62119869 ZZOYUEYFRJIFLT-MRVPVSSYSA-N 274.298 0.387 0 40 CCAB COC(=O)c1ccc(CN(C)c2ccc3nnnn3n2)cc1 13018317 TZHSAYAZXGHCHE-UHFFFAOYSA-N 298.306 0.942 0 40 CCAB NC(=O)COC(=O)CSc1ccc2c(c1)OCCO2 6082371 SNZWAKIBXFGAMN-UHFFFAOYSA-N 283.305 0.578 0 40 CCAB CN1N=C(C(=O)N2CCC[C@H](N3CCCC3)C2)CCC1=O 65459500 AGZBBPCLGVFOLM-LBPRGKRZSA-N 292.383 0.681 0 40 CCAB CCOC(=O)CCNC(=O)CNC(=O)NC1CCCCC1 65522824 FQDFTHMYLNIUFP-UHFFFAOYSA-N 299.371 0.688 0 40 CCAB Cc1n[nH]c(=O)nc1N1CCN(c2ccccc2)CC1 19791560 PGYNIGMJLWNKSL-UHFFFAOYSA-N 271.324 0.800 0 40 CCAB O=[P@@](O)(CN1CCOCC1)[C@H]1CCCC[C@H]1O 19730788 GQOFMOILUKYYEW-MNOVXSKESA-N 263.274 0.850 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NS(=O)(=O)c1ccccn1)C2 90168208 BVZGABOZGAKDGR-LLVKDONJSA-N 292.364 0.880 0 40 CCAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NC1CC1 7135472 RETURZMQPXPTRE-UHFFFAOYSA-N 279.340 0.910 0 40 CCAB NC(=O)NCC(=O)N1CCN(c2ccccc2)CC1 15634471 QVTVWFADXYGUQS-UHFFFAOYSA-N 262.313 0.004 0 40 CCAB Cc1ccc(C(=O)N2CCO[C@H](CC(=O)O)C2)o1 91292424 LEHBFCKMWSICFY-SECBINFHSA-N 253.254 0.904 0 40 CCAB CN1C(=O)C=C(Nc2ccccc2OCCO)C1=O 20720065 JEKOAPAHYRSJCG-UHFFFAOYSA-N 262.265 0.352 0 40 CCAB NC[C@H]1CCCN(C(=O)C2(N)Cc3ccccc3C2)C1 97019518 WIJDYGCNLMICOK-GFCCVEGCSA-N 273.380 0.680 0 40 CCAB CC(C)(NC(=O)Cc1ccc2c(c1)OCCO2)C(=O)O 95389857 PUMRRRFUABPHJQ-UHFFFAOYSA-N 279.292 0.980 0 40 CCAB C[C@H](CO)CNC(=O)CSc1nnnn1C1CCCC1 84638332 WQTDYKINLIBRMN-VIFPVBQESA-N 299.400 0.625 0 40 CCAB O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCCCC1 20136050 HRXBWIQPGVSHDH-UHFFFAOYSA-N 267.285 0.137 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1cccc(C)c1 408708182 VORZOXVNSXARKW-LBPRGKRZSA-N 264.325 0.498 0 40 CCAB CC(C)(C)OC(=O)N1CC(n2cc(C=O)nn2)C1 409423262 BCXPUKAGXLCCRS-UHFFFAOYSA-N 252.274 0.882 0 40 CCAB O=C(c1cnccn1)N1CCC[C@H]1c1cc(CCO)[nH]n1 72385270 JTFHFACWCNFPGA-ZDUSSCGKSA-N 287.323 0.712 0 40 CCAB Cc1nc2c(N[C@H]3CCS(=O)(=O)C3)ncnc2[nH]1 72240944 HUYKJMJTCXPHCT-ZETCQYMHSA-N 267.314 0.260 0 40 CCAB C[C@]1(C(N)=O)CN(CCOc2ccc(F)cc2)CCO1 72379641 MAOYSMDBBJAYDC-CQSZACIVSA-N 282.315 0.781 0 40 CCAB NC(=O)c1cc(N)c(N2CCOCC2)c(Cl)c1 70462621 IJOACYNJPTZAQA-UHFFFAOYSA-N 255.705 0.858 0 40 CCAB Nn1c(S)nnc1CS(=O)(=O)Cc1ccccc1 34498773 ZAZZPXIKPZIZKZ-UHFFFAOYSA-N 284.366 0.396 0 40 CCAB CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1 35311465 FYTQTJHBPUJKPG-UHFFFAOYSA-N 291.351 0.279 0 40 CCAB Cc1nccc(N2CCO[C@@](C)(C(=O)N(C)C)C2)n1 72379711 WPWZNHXEFIYDIU-CYBMUJFWSA-N 264.329 0.469 0 40 CCAB O=C(NCc1cccnc1)C1CN(C(=O)c2cnccn2)C1 70841930 HTZZMYRJCMANNK-UHFFFAOYSA-N 297.318 0.260 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(CN)C(=O)O 218583736 QXZYBMOFXWTNRG-HOSYDEDBSA-N 287.312 0.366 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CO)C(=O)O 218435920 DRAIUXQFGIFPKE-JFGNBEQYSA-N 288.296 0.399 0 40 CCAB NC(=O)CN1C(=O)N2CCN=C2c2ccc(Cl)cc21 72373666 SRXMQFGIBLNHEO-UHFFFAOYSA-N 278.699 0.828 0 40 CCAB O=C(CN1C(=O)C2(CCCC2)N=C1O)N1CCSCC1 49214277 GCEFDFMDONZWJS-UHFFFAOYSA-N 297.380 0.631 0 40 CCAB O=C(CSCC(=O)N1CCNC1=O)Nc1ccccc1 225691360 VCPDKCYOBPWVBT-UHFFFAOYSA-N 293.348 0.910 0 40 CCAB C[C@H]1CC[C@H](C)N1C(=O)C(=O)Nc1cnn(C)c1 134334132 IKRYNHOTMJRGBV-IUCAKERBSA-N 250.302 0.758 0 40 CCAB O=C(c1ccco1)N1CC[C@@H](N2C(=O)COC2=O)C1 225698356 YOOCLORBUYJVQS-MRVPVSSYSA-N 264.237 0.473 0 40 CCAB CC1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1 225673056 SQKQOTLWSAGPAN-QCNOEVLYSA-N 265.309 0.899 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(N)=O)[C@@H]2NC(N)=O 226336992 GDRJLMMDAIYYRU-MEUQOTJWSA-N 254.334 0.516 0 40 CCAB Cc1cnc(C(=O)N2CC[C@@H](Oc3cnsn3)C2)cn1 618257433 WFFGNCPQQSJFBI-SECBINFHSA-N 291.336 0.930 0 40 CCAB O=C(N[C@@H]1CNC[C@H]1C(=O)O)OCc1ccccc1 199784763 VNCNZXSGXXEPGT-GHMZBOCLSA-N 264.281 0.585 0 40 CCAB O=C1COC2(CCN(C(=O)c3ccoc3)CC2)CN1 96062127 MAVPNPUUBICLLK-UHFFFAOYSA-N 264.281 0.401 0 40 CCAB COCCNC(=O)NCCc1ccn(C(C)C)n1 96416054 YKZOBZPEHNFWIB-UHFFFAOYSA-N 254.334 0.952 0 40 CCAB O=C1CO[C@]2(CNCCOC2)CN1c1ccsc1 96240251 AGVYLBUROPBNFQ-GFCCVEGCSA-N 268.338 0.470 0 40 CCAB C[C@H](C(=O)NCCO)n1cnc2ccccc2c1=O 96116484 SLAMFOXBDPYDFR-SECBINFHSA-N 261.281 0.066 0 40 CCAB biogenic CCN1C(=O)[C@]2(CC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)N=C1C 96261450 ONLYEOUILFBCRU-NTZNESFSSA-N 299.396 0.307 0 40 CCAB CCCS(=O)(=O)N1CC[C@H]2O[C@@H](C(=O)NC)CC[C@H]21 96065518 NUQCIQIYFAGBMJ-GMTAPVOTSA-N 290.385 0.094 0 40 CCAB CC(C)c1cc(C(=O)NCCO)nc(N2CCCC2)n1 96101254 LXKMJZPIZNVQEM-UHFFFAOYSA-N 278.356 0.922 0 40 CCAB CC(C)Cn1c2c(c(O)nc1=O)SCC(=O)N2 257198129 UEVHPLZKRZGDOC-UHFFFAOYSA-N 255.299 0.649 0 40 CCAB O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(F)c(Cl)c1 585286354 WTQMVIDAFSJRPY-MXWKQRLJSA-N 289.690 0.330 0 40 CCAB CC1(C)C[C@H]1C(=O)N1CCN(c2cc(O)nc(O)n2)CC1 1775994905 PNFOXQNROISUJA-VIFPVBQESA-N 292.339 0.583 0 40 CCAB COCC(=O)NCC1(N2CCOCC2)CCSCC1 1776009797 RGSOETITPZLPIF-UHFFFAOYSA-N 288.413 0.347 0 40 CCAB O=C(CC1CCCC1)NCCN1C(=O)CCC1=O 72818929 RXFWGSDACKDJBP-UHFFFAOYSA-N 252.314 0.832 0 40 CCAB Cc1cc(NC(=O)CN2CCc3c(ncn3C)C2)n(C)n1 75133172 OAUVZWHSGLPHLP-UHFFFAOYSA-N 288.355 0.459 0 40 CCAB O=C(O)c1cc(S(=O)(=O)NC2CC2)ccc1F 13075804 JGDOVWCRDSAAHX-UHFFFAOYSA-N 259.258 0.965 0 40 CCAB NC(=O)NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 3467609 OLCKFZJIKWPMAH-UHFFFAOYSA-N 297.620 0.715 0 40 CCAB O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccccc1 7327421 NZVQDNXOLRDOJJ-UHFFFAOYSA-N 259.265 0.565 0 40 CCAB CN1C[C@H]2CN(C(=O)c3ccccn3)CC[C@@H]2OCC1=O 2037985153 ZFRODLHYUQHJBB-AAEUAGOBSA-N 289.335 0.401 0 40 CCAB COc1ccccc1NC(=O)C[C@H](NCCCO)C(=O)O 2697485 NFQVLTFXOOHQTN-NSHDSACASA-N 296.323 0.449 0 40 CCAB O=C([C@H]1CC=CCC1)N1CC(Nc2cccnn2)C1 585149124 YWEJMECOQZHYJI-NSHDSACASA-N 258.325 1.456 0 40 CCAB Cc1ccc(-n2nnc(C(=O)NC[C@H](C)O)n2)cc1 75163403 DQKUOCUJGBSJBZ-VIFPVBQESA-N 261.285 0.081 0 40 CCAB CCOC(=O)c1nc2[nH]c(C)c(Cl)c(=O)n2n1 101014989 ANTDJZXDTYBTGB-UHFFFAOYSA-N 256.649 0.556 0 40 CCAB COCCn1nc(C(=O)N2CCC(C)CC2)ccc1=O 40473354 SDUHKLUIEPSHRT-UHFFFAOYSA-N 279.340 0.762 0 40 CCAB C[C@H]1CC(=O)c2cnc(N3CCN(C=O)CC3)nc2C1 20101499 QTUQEVODQDHHPW-SNVBAGLBSA-N 274.324 0.520 0 40 CCAB CC(C)c1nnc(NC(=O)CSc2nnnn2C)o1 32831937 IQIOQEGIJJCELY-UHFFFAOYSA-N 283.317 0.447 0 40 CCAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2cccnc2)C1 41618533 XRHMFOYWIQZKPS-NSHDSACASA-N 297.380 0.483 0 40 CCAB Cc1cc(C)n2ncc(C(=O)NCC(=O)NC(C)C)c2n1 23109726 LCIQIGQPZNRTJH-UHFFFAOYSA-N 289.339 0.601 0 40 CCAB Cn1cnc(N)c1S(=O)(=O)Nc1ccccc1 1670443 LIBZYEPISJYFIX-UHFFFAOYSA-N 252.299 0.803 0 40 CCAB O=C(NCc1ccccc1)C(=O)NC[C@@H]1CCCO1 4122280 CBKIMWFLAAOWRK-LBPRGKRZSA-N 262.309 0.598 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1cccc(C)c1 7073681 NFCSTYAQMJOYCT-JTQLQIEISA-N 250.298 0.821 0 40 CCAB COCCNC(=S)NNc1nc(C)cc(C)n1 7556692 OCIJYTVIPKPPEW-UHFFFAOYSA-N 255.347 0.531 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2cccnc2)C[C@@H](C)N1 109067092 YDAGNJKHYJQSQH-NXEZZACHSA-N 255.343 0.453 0 40 CCAB COCCS(=O)(=O)c1ccc(C(=O)N(C)C)cc1 58379929 VADQPACUGPVPGH-UHFFFAOYSA-N 271.338 0.809 0 40 CCAB CC(C)CN1C[C@@H](C(=O)Nc2nncs2)CC1=O 29783791 JGRGIKUSWDNNEH-QMMMGPOBSA-N 268.342 0.981 0 40 CCAB C[C@H](C(=O)Nc1cccc(-c2nnnn2C)c1)n1cncn1 29781579 DRWDAXZYKAEBSX-SECBINFHSA-N 298.310 0.668 0 40 CCAB COc1ncccc1C(=O)N1CC[C@H](C(=O)O)C1 62117757 SFFAGRMLCFXPFB-QMMMGPOBSA-N 250.254 0.637 0 40 CCAB CC1CCN(C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1 102232241 SQKQOTLWSAGPAN-BJDJZHNGSA-N 265.309 0.899 0 40 CCAB CNC(=O)NC(=O)COC(=O)/C=C/c1ccccc1F 3495945 WWZKJCBIRNQIDI-VOTSOKGWSA-N 280.255 0.838 0 40 CCAB NC(=O)CN1CCCN(C(=O)c2cc(Cl)c[nH]2)CC1 49090338 DMOFGHCMXOBSAA-UHFFFAOYSA-N 284.747 0.301 0 40 CCAB CCNC(=O)NCCCn1nc2ccccn2c1=O 49518089 GNEIWJZBKLHYET-UHFFFAOYSA-N 263.301 0.205 0 40 CCAB CNC(=O)NC(=O)Cn1cnc2sc(C)c(C)c2c1=O 6110998 MTBDSTDBSZOQLP-UHFFFAOYSA-N 294.336 0.530 0 40 CCAB O=C(NCC(=O)N1CCCC1)c1ccc2c(c1)OCO2 5171737 QXVWADJOJDLNPY-UHFFFAOYSA-N 276.292 0.768 0 40 CCAB Cn1c(N)c(NC2CC(C)(C)NC(C)(C)C2)c(=O)[nH]c1=O 6559731 PCEFFEWSMULXHA-UHFFFAOYSA-N 295.387 0.377 0 40 CCAB COCCNC(=S)NCCCN1CCCC1=O 6528796 BKCORRZZENHAEF-UHFFFAOYSA-N 259.375 0.109 0 40 CCAB CCCN(CCO)C[C@@H](O)COc1ccc2c(c1)OCO2 67965217 QYGPWGWSOKVYAC-GFCCVEGCSA-N 297.351 0.859 0 40 CCAB O=C1CN(Cc2nnc(-c3ccc(F)cc3)o2)CCN1 16585476 UEVJJKMIRVEKNT-UHFFFAOYSA-N 276.271 0.808 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)[C@@H]2CCCOC2)CCO1 91292955 VHKZSVTURRZWHJ-ZJUUUORDSA-N 257.286 0.115 0 40 CCAB COCCNC(=O)CSc1nnc(C)n1C1CC1 8248853 YLCWATALMCVRQW-UHFFFAOYSA-N 270.358 0.776 0 40 CCAB C[C@H]1CN(CCN[C@@H](C)C(=O)N2CCCC2)C[C@@H](C)O1 69513627 VBOGQKHYMPBJFN-MJBXVCDLSA-N 283.416 0.696 0 40 CCAB Cc1ccc(N2CCCN(C(=O)[C@H]3CCOC3)CC2)nn1 69740474 NUJRPEWLYTXVME-ZDUSSCGKSA-N 290.367 0.860 0 40 CCAB CC(C)c1nnc(CN2CCO[C@H](CN(C)C)C2)o1 69818990 FEMWKGCSQKZZDA-LLVKDONJSA-N 268.361 0.955 0 40 CCAB CN(CC1CCCCC1)C(=O)CN1CCOC[C@@H]1C(N)=O 92230933 FGQBIVKJBRPAKP-CYBMUJFWSA-N 297.399 0.211 0 40 CCAB CCOC(=O)c1cn(CC[C@@H]2CCCCN2)nn1 72233194 KQVWXTWWHLDLFH-JTQLQIEISA-N 252.318 0.987 0 40 CCAB CC(C)Cn1ncc(S(N)(=O)=O)c1Br 408717865 YHHKUHZCIVMQPD-UHFFFAOYSA-N 282.163 0.949 0 40 CCAB CCOC(=O)c1ccc(NC(=O)CN)c(OC)c1 74467482 ZNQKXMVKYFPLSK-UHFFFAOYSA-N 252.270 0.769 0 40 CCAB CN(CC(C)(C)O)S(=O)(=O)N1CCCCC1 86274061 WLSOTOPVHPVECO-UHFFFAOYSA-N 250.364 0.420 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(c3cccnc3)C[C@]23C=C[C@H]1O3 4342871 OBRIIHPXQLEJSC-FBKDDSFISA-N 272.260 0.453 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)/C=C/c2ccco2)CC1 32770960 ZTFZIPVBTWMBMC-SNAWJCMRSA-N 298.364 0.833 0 40 CCAB COCC(=O)N1CCN2C(=O)N(C3CCCCC3)C[C@H]2C1 77266331 AIQHOANQSBCDOW-CYBMUJFWSA-N 295.383 0.914 0 40 CCAB biogenic,in-vitro NC(=O)CN1CCC[C@H]1c1ccnc(Nc2cnccn2)n1 72383080 YYWMISYFFVMIOR-NSHDSACASA-N 299.338 0.632 0 40 CCAB CCC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1 217355295 BFJDGZCXRIEGQI-SECBINFHSA-N 271.342 0.900 0 40 CCAB COCCC(=O)N1CC[C@@H](c2ccnc(N)n2)C1 72383344 WTKZHUWSTDKURJ-SECBINFHSA-N 250.302 0.411 0 40 CCAB Cc1cc(C(=O)NC(C)C)nc(N2CCOCC2)n1 71195494 VGIQBAJTXHXJKP-UHFFFAOYSA-N 264.329 0.760 0 40 CCAB CC(C)C(=O)Nc1cc(C(=O)NC2CC2)nn1C 46089039 BSJCLIDEZJNQOQ-UHFFFAOYSA-N 250.302 0.907 0 40 CCAB CN(CC(=O)NC(N)=O)[C@@H]1CCCN(c2ccccc2)C1 81013938 VCDICXMFGCOYSR-CYBMUJFWSA-N 290.367 0.782 0 40 CCAB CN(C)S(=O)(=O)c1cccc(CN2CCC[C@H](O)C2)c1 47864783 LXBOWTIYUJCZFZ-ZDUSSCGKSA-N 298.408 0.894 0 40 CCAB CN(Cc1ccsc1)C(=O)CN1CCN(CCO)CC1 48581601 QRLIEFPEGQHBKQ-UHFFFAOYSA-N 297.424 0.316 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@@H]2C[C@@H](CO)[C@H](O)C2)c1 85468710 JLLVBFFHNXHJDI-MISXGVKJSA-N 295.335 0.565 0 40 CCAB CN(C)C(=O)CN1CC[C@@H](O)[C@@H]1Cc1ccccc1 96200041 MSTZNOJNPHMEEY-UONOGXRCSA-N 262.353 0.753 0 40 CCAB CCCCS(=O)(=O)N1CC[C@H](S(C)(=O)=O)C1 96025283 XXODSURPBVWHLH-VIFPVBQESA-N 269.388 0.235 0 40 CCAB Cc1nnnn1-c1ccc(C(=O)N2CCN(C)CC2)cc1 95475673 MSKUATIGCCUAAU-UHFFFAOYSA-N 286.339 0.358 0 40 CCAB CCn1cc([C@H]2[C@H](C(=O)O)CCC(=O)N2C)cn1 96515702 SZZDWLGQKBRLOV-KOLCDFICSA-N 251.286 0.897 0 40 CCAB CCC[C@H](NC(=O)c1cnsn1)c1nnn[nH]1 96466433 SHSPOFIUBRXBRO-YFKPBYRVSA-N 253.291 0.322 0 40 CCAB COC[C@H]1CN(C(=O)c2cnccn2)Cc2nccn2C1 96059093 BECNCWUMRVMHSY-LLVKDONJSA-N 287.323 0.592 0 40 CCAB CCS(=O)(=O)CCN1Cc2ccnn2C[C@@H](OC)C1 253490138 HPRJNSFORHLSCM-LBPRGKRZSA-N 287.385 0.148 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2n[nH]c3c2CCCC3)[C@H]1O 257303625 SHYYSUIMMGKQSJ-YRGRVCCFSA-N 293.367 0.947 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)CCc2ccccc2)CCN1C 257322748 WHFVCOFRIVARSY-CQSZACIVSA-N 289.379 0.508 0 40 CCAB CN1C[C@@H](CO)CC12CN(C(=O)[C@H]1CCCS1)C2 585093771 FAMQIXYKJSGHSV-WDEREUQCSA-N 270.398 0.407 0 40 CCAB NCC(=O)N1CCO[C@](CO)(Cc2ccc(Cl)cc2)C1 585269577 ZSVGUCPWHUTWFX-CQSZACIVSA-N 298.770 0.431 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@@H]2COCCO2)c(=O)[nH]1 72278049 KKLCMYSUCBMOMD-NSHDSACASA-N 266.297 0.023 0 40 CCAB CN1CCN(C(=O)Cn2cnnn2)c2ccccc2C1 103412082 RLVVILSDOYHYGW-UHFFFAOYSA-N 272.312 0.152 0 40 CCAB CO[C@H](C(=O)N1CCOC[C@H]1C(=O)O)c1ccccc1 88373724 ZGFFKXHHTYMTPD-RYUDHWBXSA-N 279.292 0.686 0 40 CCAB CN(CC(=O)NC[C@H]1CCCO1)c1cnn(C)c1 95407507 HSOLISSUGWWXPZ-LLVKDONJSA-N 252.318 0.152 0 40 CCAB COc1ccccc1OCC(=O)N1CC(n2nccn2)C1 888107135 QAPQYFKKULDQLL-UHFFFAOYSA-N 288.307 0.749 0 40 CCAB COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCC2 245131264 VLEYSISXRLQTRN-UHFFFAOYSA-N 294.376 0.992 0 40 CCAB C[C@]1(CC(O)(C(F)(F)F)C(F)(F)F)NC(=O)NC1=O 5046643 BSWTZYDRLNICEC-RXMQYKEDSA-N 294.151 0.830 0 40 CCAB O=C(Nc1cccc(-n2cnnn2)c1)C1=COCCO1 5486360 RMFFAVGWSVMAPB-UHFFFAOYSA-N 273.252 0.489 0 40 CCAB O=C1C[C@@H](C(=O)NCc2ccccc2)n2ncnc2N1 12652863 ZCVBPOVHUWBVAU-JTQLQIEISA-N 271.280 0.478 0 40 CCAB CCOC(=O)C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1 5193478 LOXMPTPYDHPRHW-JTQLQIEISA-N 276.292 0.471 0 40 CCAB C[C@@H](CN1CCOCC1)C(=O)NCc1nccn1C 19456321 OONLKYWDOKZKIY-NSHDSACASA-N 266.345 0.005 0 40 CCAB Cc1cc(C)n([C@@H](CNC(=O)C(N)=O)c2ccsc2)n1 575612425 AECZGSRTHMZRCA-NSHDSACASA-N 292.364 0.752 0 40 CCAB Cn1ncc2c(N3CC(n4nccn4)C3)ncnc21 1888866938 AFXOTNSYNWFBKL-UHFFFAOYSA-N 256.273 0.016 0 40 CCAB Cn1nc(C(=O)NC2(C(=O)O)CCCCC2)ccc1=O 36966126 IYNJKVWGJGDIPV-UHFFFAOYSA-N 279.296 0.298 0 40 CCAB Cn1cc(C(=O)N2CC(Oc3cccnc3)C2)nn1 238818721 CCHKFLQMDKWXKG-UHFFFAOYSA-N 259.269 0.114 0 40 CCAB CC[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C 408998442 LWZXHKWFRMWLFA-BDAKNGLRSA-N 287.360 0.670 0 40 CCAB O=C1C[C@@H](c2ccc(S(=O)(=O)NC3CC3)cc2)CN1 111072 ATJQHDIOQXTGCP-SNVBAGLBSA-N 280.349 0.731 0 40 CCAB aggregator Cc1ccc([C@H](CNC(=O)C(=O)NC2CC2)N(C)C)cc1 10331980 HGXZRXHLHJBUDB-AWEZNQCLSA-N 289.379 0.993 0 40 CCAB COc1ccc(CC(=O)N2C[C@H]3CNC(=O)[C@H]3C2)cc1F 2055781554 OCMTXGVVDYVLAD-MNOVXSKESA-N 292.310 0.581 0 40 CCAB O=C1CCN(Cn2c(=O)oc3ccccc32)CCN1 32771156 VFEQYVQQVKWJQU-UHFFFAOYSA-N 261.281 0.374 0 40 CCAB Cc1cc(C)n(CCC(=O)OCC(=O)NC2CC2)n1 22870228 FYZWUSJGDWNILH-UHFFFAOYSA-N 265.313 0.712 0 40 CCAB O=C(O)CN(C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C1CC1 37589134 ULXUWXSBBCSNIY-JTQLQIEISA-N 294.351 0.853 0 40 CCAB Cc1cc(C(=O)NCCS(=O)(=O)C(C)(C)C)on1 78679642 UCWXZFDPEVRWPJ-UHFFFAOYSA-N 274.342 0.926 0 40 CCAB O=C(Cn1cncn1)NCc1ccc2c(c1)OCO2 1390098 BYMPKPSULMJLCF-UHFFFAOYSA-N 260.253 0.323 0 40 CCAB C[C@@H](C(=O)O)[C@@H](NC(=O)c1ccccc1)C(=O)O 1737940 PCZYIIUYRJXTGB-VXNVDRBHSA-N 251.238 0.590 0 40 CCAB CC(=O)Nc1nnc(Cc2nnc(NC(C)=O)s2)s1 3468139 FZBNBBOHVWXVGH-UHFFFAOYSA-N 298.353 0.897 0 40 CCAB C[C@H]1CCCN(C(=O)c2n[nH]c(-n3cnnc3)n2)C1 4975400 FCIZKBAECIDXHW-QMMMGPOBSA-N 261.289 0.258 0 40 CCAB N[C@@H](CC1=CS(=O)(=O)c2ccccc21)C(=O)O 6582915 GLRBRIJNUUFMIE-VIFPVBQESA-N 253.279 0.617 0 40 CCAB CC(C)CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O 43592674 YBOINNGFZHUQFU-JTQLQIEISA-N 262.375 0.573 0 40 CCAB Cc1cnc(N2C[C@H]3[C@H](NC(=O)C(C)C)[C@H]3C2)nc1 107253865 FUOSVEYEDXRWNF-GDNZZTSVSA-N 260.341 0.992 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)c1c(F)cccc1F 10023113 QOFCXFRPXJJLIW-UHFFFAOYSA-N 292.307 0.674 0 40 CCAB CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C)cc2C)C1=O 104212204 RYERLBCBCVVPHX-NSHDSACASA-N 259.261 0.951 0 40 CCAB c1cnc(N2CCN(c3ncnc4[nH]ncc34)CC2)nc1 12559258 JIXPWAVGVBXNNG-UHFFFAOYSA-N 282.311 0.470 0 40 CCAB O=S1(=O)C[C@H]2N=C(C(Cl)(Cl)Cl)N[C@@H]2C1 28615158 UPYAQQLNMGRVBX-QWWZWVQMSA-N 277.560 0.524 0 40 CCAB COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 36428632 PHUWWGPOETXESC-MRVPVSSYSA-N 263.249 0.941 0 40 CCAB Cn1ncc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C(N)=O 36610919 NNIHJACKCJSWAY-SFYZADRCSA-N 292.295 0.125 0 40 CCAB O=C(O)Cc1cc(=O)n2nc(C(F)(F)F)nc2[nH]1 100841069 FOPCONRMJCLZPX-UHFFFAOYSA-N 262.147 0.064 0 40 CCAB CCONC(=O)[C@H]1CCCN(c2cnccn2)C1 29764255 MXXZQWQXHIDEEH-JTQLQIEISA-N 250.302 0.761 0 40 CCAB CCS(=O)(=O)N1CCCN(CCCOC)CC1 60357996 SIGZWVRQPIMCQZ-UHFFFAOYSA-N 264.391 0.380 0 40 CCAB O=C(O)c1c[nH]c2c(Br)cnn2c1=O 100123595 YMFHQHNLCNGXMX-UHFFFAOYSA-N 258.031 0.483 0 40 CCAB CCOC(=O)C1CCN(c2cn[nH]c(=O)c2)CC1 12336694 LKAKDRBQUGHAAE-UHFFFAOYSA-N 251.286 0.549 0 40 CCAB Cc1[nH]c2ncnn2c(=O)c1CCOC(=O)c1ccco1 6417445 AZHOLXTYPMXROX-UHFFFAOYSA-N 288.263 0.719 0 40 CCAB CN(CCc1ccccn1)c1ncc(S(N)(=O)=O)s1 71792425 YFHDDJBGBKKFIZ-UHFFFAOYSA-N 298.393 0.864 0 40 CCAB Cc1csc(=O)n1CCC(=O)O[C@H](C)C(N)=O 7736944 GJCOFNJKIKZYED-SSDOTTSWSA-N 258.299 0.025 0 40 CCAB CCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(N)=O 7742520 NPJPPMFVTCWVDA-QMMMGPOBSA-N 285.321 0.511 0 40 CCAB CNC(=O)CNS(=O)(=O)/C=C/c1ccccc1 8168470 VKYOFPWCXCNJAX-BQYQJAHWSA-N 254.311 0.323 0 40 CCAB CCS(=O)(=O)N1CCC(C(=O)N2CCCC2)CC1 8477140 JQDAUGGOTFHKKN-UHFFFAOYSA-N 274.386 0.671 0 40 CCAB CNC(=O)Cn1nnc(-c2cc3ccccc3o2)n1 69581344 RNWXYTQQZYZAPF-UHFFFAOYSA-N 257.253 0.832 0 40 CCAB Cc1cc(C(=O)NCC(=O)O)nc(C(F)(F)F)n1 82245171 QYHDVSWKQDHFHM-UHFFFAOYSA-N 263.175 0.618 0 40 CCAB C[C@H](CNC(=O)c1cscn1)CN1CCOCC1 82259152 YZLYVANQPMTRKN-SNVBAGLBSA-N 269.370 0.841 0 40 CCAB CC(C)c1nnc2n1CCN(C(=O)[C@H]1CCCO1)C2 69741173 ZHSDDLBNDZBDBO-SNVBAGLBSA-N 264.329 0.923 0 40 CCAB CN(CC(=O)N1CCCN(c2cccnn2)CC1)C1CC1 69950640 JKFNZRWDLLNHDG-UHFFFAOYSA-N 289.383 0.610 0 40 CCAB Cc1nnc(NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)s1 69915436 IGJKINUWONCSMB-LURJTMIESA-N 292.386 0.743 0 40 CCAB CCOC(CN1C[C@H]2[C@@H](C1)OCCN2C)OCC 97161673 ASAGKKBKOXBURC-NWDGAFQWSA-N 258.362 0.400 0 40 CCAB O=C(NCCc1ccccn1)[C@@]12CCO[C@@H]1CCNC2 306133705 MTDSOGMRTUVXEB-UKRRQHHQSA-N 275.352 0.509 0 40 CCAB O=C(Cc1ccc(F)cc1)NCCn1cccnc1=O 675008034 PVZZXKKOZHVGKG-UHFFFAOYSA-N 275.283 0.741 0 40 CCAB NC(=O)NC1CCN(CC[S@@](=O)c2ccccc2)CC1 79466540 HFWVTWNHCYGATR-FQEVSTJZSA-N 295.408 0.927 0 40 CCAB CCn1cc(OC(=O)c2c(C)c(C)nn(C)c2=O)cn1 191993227 XGZBEVPHCFXNQG-UHFFFAOYSA-N 276.296 0.833 0 40 CCAB C[C@@H]1C[C@@H](NS(N)(=O)=O)CCN1Cc1ccccc1 80275879 UDNYGHPUBAXJLE-YPMHNXCESA-N 283.397 0.833 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)c1ccc(N(C)C)cc1F 195554103 WQXAHLVBSDSAFF-OLZOCXBDSA-N 281.331 0.608 0 40 CCAB Cn1ccnc1CN1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 96245034 JCPIMEFROBSKIH-STQMWFEESA-N 274.368 0.720 0 40 CCAB CO[C@H]1CO[C@@]2(CCN(C(=O)c3ccno3)C2)C1 96072194 CRNFXFXCHFPWMI-SKDRFNHKSA-N 252.270 0.695 0 40 CCAB Cc1cncnc1C1CCN([C@@H]2COC[C@@H]2O)CC1 257224767 FDHBXVFQUOCFNN-OLZOCXBDSA-N 263.341 0.724 0 40 CCAB Cn1nc(NCc2ccccc2C(=O)O)cc1C(N)=O 256053837 TWDMWWIRKJXTHM-UHFFFAOYSA-N 274.280 0.829 0 40 CCAB C[C@H](C(=O)O)C(=O)N(Cc1ccc(C(N)=O)cc1)C1CC1 564955765 YXXDXHJTTCZBJK-VIFPVBQESA-N 290.319 0.997 0 40 CCAB COc1cccc(CNC[C@@H]2COC[C@@H](O)[C@H]2O)c1F 585286967 PJRAVNYXDYOWHK-GYSYKLTISA-N 285.315 0.292 0 40 CCAB Cc1cncc(C(=O)N2Cc3ncn(C)c3C[C@@H]2CO)c1 585094591 DDPNYIXKABIMEJ-GFCCVEGCSA-N 286.335 0.683 0 40 CCAB C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2cc(=O)c(O)co2)CC1 75771370 DHYBPVWTKOVHIC-JQWIXIFHSA-N 292.335 0.646 0 40 CCAB O=C(NC[C@H]1CCOC1)c1ccc(N2CCNC2=O)cc1 40514295 DDPFODLMMRLXNV-LLVKDONJSA-N 289.335 0.983 0 40 CCAB COCCNC(=O)NCc1cc(C2CC2)n(C)n1 96099372 VXRAGSMSEGGKSJ-UHFFFAOYSA-N 252.318 0.743 0 40 CCAB CS(=O)(=O)NCCN1CC[C@@H]2OCCC[C@@H]2C1 95971038 OJIUFYQIVARVHC-MNOVXSKESA-N 262.375 0.037 0 40 CCAB COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC2CCCC2)nn1 1549159247 SCXGWQUYNYIXLX-BFHYXJOUSA-N 296.371 0.085 0 40 CCAB CCS(=O)(=O)NCc1nccc(N2CCCC2)n1 206721510 ULXQYXUJMNPSQN-UHFFFAOYSA-N 270.358 0.516 0 40 CCAB Nn1cnnc1SCC(=O)Nc1nccs1 5605604 VFCDDMTXICHQKM-UHFFFAOYSA-N 256.316 0.179 0 40 CCAB CC[C@H](C(N)=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 5368563 CEQVHQPNJCLMJH-KGDYZURWSA-N 250.298 0.281 0 40 CCAB O=C(N[C@H]1C=CS(=O)(=O)C1)C(Cl)(Cl)Cl 5382692 BFGYKUOBBIMMOB-BYPYZUCNSA-N 278.544 0.784 0 40 CCAB CN(C)C(=O)[C@@H]1CNC[C@]12CCc1ccccc1C(=O)N2 19581186 BPFJDRCOVLZMKI-XJKSGUPXSA-N 287.363 0.409 0 40 CCAB Cn1ccnc1CNC(=O)c1cc2c([nH]c1=O)CCCC2 19291521 HJPQAHAPJHQISR-UHFFFAOYSA-N 286.335 0.917 0 40 CCAB O=C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CCN1 14098026 YNGCPVSIYGMSBY-UHFFFAOYSA-N 294.376 0.686 0 40 CCAB CCc1ccccc1NC(=O)C(=O)NCC(OC)OC 5251236 LSFBFECNNMNDTO-UHFFFAOYSA-N 280.324 0.923 0 40 CCAB CCc1ccc(NC(=O)C(=O)NN2CCN(C)CC2)cc1 9993409 LASVIMUQHKVESO-UHFFFAOYSA-N 290.367 0.466 0 40 CCAB Cn1cnc2ccc(NC(=O)Cc3nonc3N)cc21 19291808 PQPBRDUUDIINPH-UHFFFAOYSA-N 272.268 0.720 0 40 CCAB COC(=O)c1ccc(C(=O)N[C@@H]2CNC(=O)C2)cc1 75158234 LYVFGRSNVSIWAU-JTQLQIEISA-N 262.265 0.092 0 40 CCAB NNc1ccc(S(=O)(=O)NCc2ccco2)cn1 20283021 DCZXBMYVADHOSB-UHFFFAOYSA-N 268.298 0.439 0 40 CCAB O=C(O)CC[C@@H]1CCCCN1C(=O)[C@H]1COCCO1 50921940 BRTDNDQKMKUVNT-WDEREUQCSA-N 271.313 0.648 0 40 CCAB CC(C)(CO)Nc1c(NCc2ccncc2)c(=O)c1=O 101699191 USFWEVATHMCWHS-UHFFFAOYSA-N 275.308 0.473 0 40 CCAB CS(=O)(=O)CC[C@H](N)c1nc(-c2ccncc2)no1 21814122 PSIBCGBILFOQTO-VIFPVBQESA-N 282.325 0.566 0 40 CCAB COc1ccccc1N1C(=O)C[C@H]2CS(=O)(=O)C[C@H]21 32831509 KMYLTAWLTMVXCB-GXSJLCMTSA-N 281.333 0.845 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccco1 102700474 OMBBIJFAHUAFSE-TXEJJXNPSA-N 288.303 0.847 0 40 CCAB COC(=O)[C@](C)(NC(C)=O)[C@H](O)c1ccccc1 519112 QOXXXKPWPQPWLH-DGCLKSJQSA-N 251.282 0.788 0 40 CCAB biogenic CC(=O)N1CCC[C@H](C(=O)N[C@H](C)Cn2cccn2)C1 42367696 IREUTHBEYFQOJW-YPMHNXCESA-N 278.356 0.646 0 40 CCAB NC(=O)CN1CCN(CCOc2ccc(Cl)cc2)CC1 23229930 PMPMQHYHKPRAFU-UHFFFAOYSA-N 297.786 0.822 0 40 CCAB NC(=O)CNC(=O)COc1ccc(Cl)cc1Cl 50149 OYEDTNGGOKJRGA-UHFFFAOYSA-N 277.107 0.974 0 40 CCAB O=C(O)CNC(=O)CNC(=O)c1ccc2ccccc2n1 1593637 BPTFBLBYYWMEDG-UHFFFAOYSA-N 287.275 0.165 0 40 CCAB CS[C@]12OC[C@H](O1)[C@H]1O[C@@H]3OC(C)(C)O[C@H]3[C@H]1O2 4933591 BQYLMXPFIILQFA-KTRJATQDSA-N 276.310 0.651 0 40 CCAB COCCNC(=O)c1c(O)nc2scc(C)n2c1=O 10166670 ZRZGBWSNJCHGHG-UHFFFAOYSA-N 283.309 0.146 0 40 CCAB C[C@@H]1NC(=S)N(Cc2cn3ccccc3n2)C1=O 8280336 FOLRKWBZQYDKFN-QMMMGPOBSA-N 260.322 0.940 0 40 CCAB Cc1nc2c(N(C)[C@@H]3CCS(=O)(=O)C3)ncnc2[nH]1 57279114 GTYMQNIILQOKNF-MRVPVSSYSA-N 281.341 0.285 0 40 CCAB C[C@H](O)CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1 9915384 XDWHSLKVRWVLGT-LURJTMIESA-N 274.679 0.915 0 40 CCAB COCCOC(=O)c1c(N)sc(C(N)=O)c1C 3278507 VPAKSFAYTHVWFR-UHFFFAOYSA-N 258.299 0.541 0 40 CCAB CCOc1ccccc1CCC(=O)N(C)CC(N)=O 46979794 OKXINLGBEYZFLK-UHFFFAOYSA-N 264.325 0.962 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1Nc1ccccc1 100365918 CJZDDUFLNSBBTF-FIQHERPVSA-N 256.261 0.952 0 40 CCAB NC[C@H]1OCCc2cn(CC3CCOCC3)nc21 306133468 MMHVKQOJAXAYNK-GFCCVEGCSA-N 251.330 0.882 0 40 CCAB Cc1cc(NC(=O)NCCN2CCCC2)n(C)n1 65454140 UWTYLORXZNPPBF-UHFFFAOYSA-N 251.334 0.946 0 40 CCAB CN(C)C(=O)[C@H]1CCCN1c1ncnc2c1cnn2C 14280030 BFURWFYEYQODFL-SNVBAGLBSA-N 274.328 0.420 0 40 CCAB COC(=O)[C@@H]1CCC[C@@H]1C(=O)NCc1ncc[nH]1 97048349 HNCVDQFTMYLZRP-DTWKUNHWSA-N 251.286 0.615 0 40 CCAB CCOC(=O)C(=O)N1CCC(C(=O)OCC)CC1 5576848 DLGDHSSWISMKHL-UHFFFAOYSA-N 257.286 0.351 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1ccccc1 4700503 PJNJPMAYIHZSKW-NSHDSACASA-N 250.298 0.190 0 40 CCAB CCc1nc([C@H]2CCCN2CCCS(N)(=O)=O)no1 72273962 GHMXVVIHAYASCJ-SECBINFHSA-N 288.373 0.448 0 40 CCAB C[C@](O)(CNC(=O)c1cc2ccccc2cc1N)C(=O)O 90279436 HZWXHIVFNALTLK-HNNXBMFYSA-N 288.303 0.987 0 40 CCAB CC(C)[C@H](C)NC(=O)Cn1nnn(-c2ccccc2)c1=O 8251167 AFBDQPGAPFJPIU-NSHDSACASA-N 289.339 0.590 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCCCC1 17043857 VZQWWCKRZNPWCE-UHFFFAOYSA-N 287.319 0.702 0 40 CCAB C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccnc1 72282356 ONDADLCNZLLWQH-NWDGAFQWSA-N 281.381 0.939 0 40 CCAB CC1CCN(C[C@H](O)CN2CCN(C[C@H](C)O)CC2)CC1 69968336 XFLYNNSUXXFBEO-HOTGVXAUSA-N 299.459 0.078 0 40 CCAB Cc1c(NC(=O)Cc2ccc(-n3cnnn3)cc2)cnn1C 28236044 ZYASLYMRGQSGJS-UHFFFAOYSA-N 297.322 0.885 0 40 CCAB CCN(CC(=O)NC(C)(C)C)c1ccc2nnnn2n1 8852359 BQDXGQRWRAWMMS-UHFFFAOYSA-N 277.332 0.260 0 40 CCAB CN(Cc1nccs1)S(=O)(=O)N1CCOCC1 72730446 AYEASKDMMFUSMB-UHFFFAOYSA-N 277.371 0.152 0 40 CCAB O=C(N[C@@H]1COc2ccccc2C1)[C@H]1CSCN1 74911456 HSGUOTYTGBUFTO-WDEREUQCSA-N 264.350 0.769 0 40 CCAB C[C@H](NC(=O)N1CCOC[C@@H]1C)c1nncn1C 89941354 BKKIZLBNZDSAAE-IUCAKERBSA-N 253.306 0.306 0 40 CCAB CCOC(=O)[C@]1(C)Oc2ccc(N)cc2NC1=O 72220817 PWTSZGLBLCQLQC-GFCCVEGCSA-N 250.254 0.922 0 40 CCAB O=C(Cn1nc2ncccn2c1=O)Nc1ccccc1 70636488 SQNRIHGJNIYOHN-UHFFFAOYSA-N 269.264 0.530 0 40 CCAB O=c1c2nnc3ccnn3c2ccn1C[C@H]1CCCO1 40388135 CGJVQUMBQWNYSZ-SECBINFHSA-N 271.280 0.618 0 40 CCAB CCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCCO 222747565 YMTBAECYQGVRKH-LBPRGKRZSA-N 278.352 0.922 0 40 CCAB CCOCCC(=O)NC[C@@H](O)CN1CCC(C)CC1 96407869 APVQWSKUSAQGBJ-CYBMUJFWSA-N 272.389 0.622 0 40 CCAB Cc1cnc2n1CCN(C)C21CCN(S(C)(=O)=O)CC1 96144967 BALFEGAQJFROJV-UHFFFAOYSA-N 298.412 0.388 0 40 CCAB O=C(Nc1cccnc1)C1=NO[C@@]2(CCCNC2)C1 96224979 IFJWHCJSZJOSMG-ZDUSSCGKSA-N 260.297 0.919 0 40 CCAB COc1cccc(O[C@@H]2C[C@@H](N)[C@H](N3CCCC3)[C@H]2O)c1 257328616 XGLARZWEWWYPKP-WCVJEAGWSA-N 292.379 0.999 0 40 CCAB CNC(=O)[C@H]1CN(C)CCN(Cc2ccnn2C(C)C)C1 257218525 DDLCADNXBVJIGF-ZDUSSCGKSA-N 293.415 0.574 0 40 CCAB COCc1nnc2n1CCN(Cc1cn[nH]c1)[C@@H](C)C2 585097429 JZTSXGRZSOYQJC-JTQLQIEISA-N 276.344 0.594 0 40 CCAB OC[C@H]1CCn2nccc2CN1CC1=CCCOC1 585098097 UDGWDHUJLVSYCJ-CQSZACIVSA-N 263.341 0.796 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)/C=C/c2cnn(C)c2)[C@H]1O 585290179 NUNYKDSPMIETJN-AZTXLIBOSA-N 293.367 0.820 0 40 CCAB CNC(=O)CC[C@@]1(OC)CCCN(Cc2cnc[nH]2)C1 585275692 IDUFHFVJIQLINL-AWEZNQCLSA-N 280.372 0.917 0 40 CCAB O=C(O)c1ccc(CNCCCN2CCOCC2)o1 19797655 ZHLBOZAAGAFELO-UHFFFAOYSA-N 268.313 0.790 0 40 CCAB O=C(O)CN(CC1CC1)S(=O)(=O)c1cccnc1 36885623 AFKNROCYTUISPW-UHFFFAOYSA-N 270.310 0.567 0 40 CCAB CC(=O)N(C)C1CN(c2ccc3nnc(C4CC4)n3n2)C1 1775995441 WGQUKNNPVLRRTB-UHFFFAOYSA-N 286.339 0.669 0 40 CCAB COC(=O)[C@H](C)NS(=O)(=O)c1ccccc1F 37974520 YNCLJFGQVUVQKE-ZETCQYMHSA-N 261.274 0.666 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(Cc2cncs2)CCO1 75496445 QMHXOHAPWYPLAQ-LBPRGKRZSA-N 269.370 0.822 0 40 CCAB O=C(C1CC1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1 215764900 ORVLAKUKBKYGST-TXEJJXNPSA-N 274.320 0.558 0 40 CCAB COC[C@@H](O)CN1CCN(C)CC12CCCCC2 96455362 VXUXFWVITGYHSJ-ZDUSSCGKSA-N 256.390 0.944 0 40 CCAB CC(C)(C)c1n[nH]c(NN2CCOCC2)nc1=O 16048503 FFDFVQUKKPZXER-UHFFFAOYSA-N 253.306 0.122 0 40 CCAB O=C(c1cc[nH]n1)N1CCO[C@@H](C(=O)N2CCCCC2)C1 19747287 DKCLOPWDURNNKE-GFCCVEGCSA-N 292.339 0.263 0 40 CCAB O=S(=O)(c1cccnc1)N1CC[C@H](n2ccnn2)C1 206933531 QRCKJCRKCWVAPZ-JTQLQIEISA-N 279.325 0.309 0 40 CCAB O=C1NCCCc2nc(NC(=O)[C@H]3CCOC3)sc21 211131504 OTGNEYGRKSHBQY-ZETCQYMHSA-N 281.337 0.794 0 40 CCAB COC(=O)C[C@H]1CNCCN1C(=O)OC(C)(C)C 21298393 XFNONNLAJOFYHF-VIFPVBQESA-N 258.318 0.758 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@@H]21 1565550080 OSDOMJKRPMNDOT-QWHCGFSZSA-N 263.341 0.948 0 40 CCAB CN1C[C@H]2CCN(C(=O)c3cc[nH]c3)CC[C@H]2S1(=O)=O 1565548267 ABXAYRNOYIVBMT-VXGBXAGGSA-N 297.380 0.511 0 40 CCAB COC[C@@H](C)NC(=O)C(=O)NCc1ccccc1OC 9994227 VLSBHWDLWBFKSM-SNVBAGLBSA-N 280.324 0.463 0 40 CCAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CO1)C(=O)C2 100004005 RKJOKGHHDGMFPD-TZFKNLHQSA-N 259.327 0.916 0 40 CCAB CCN(CC(=O)NC)C(=O)c1n[nH]c(=O)c2ccccc12 32018422 PSLMCEQJLDTFGM-UHFFFAOYSA-N 288.307 0.131 0 40 CCAB NC[C@H]1CN(S(=O)(=O)c2ccccc2F)CCO1 41161946 SJHNSNCSQKEFKG-VIFPVBQESA-N 274.317 0.174 0 40 CCAB CCNC(=O)c1nn(-c2ccc(C)cc2)nc1CO 21783297 NUXIBAAPEXQPPN-UHFFFAOYSA-N 260.297 0.818 0 40 CCAB Cc1ccncc1NC(=O)CN1CCCS1(=O)=O 104454258 JHBDVHATQJJURR-UHFFFAOYSA-N 269.326 0.364 0 40 CCAB COc1ncccc1CNC(=O)C1CCN(C(N)=O)CC1 42494963 PDRVPDJFRJJFAE-UHFFFAOYSA-N 292.339 0.497 0 40 CCAB CCn1ccnc(N2CCC(C(=O)O)CC2)c1=O 61754804 LDESUWRGLRKXFB-UHFFFAOYSA-N 251.286 0.564 0 40 CCAB C[P@](=O)(O)c1nccn1-c1ccc(Cl)nn1 3176175 BTCSUUOQXZEPTJ-UHFFFAOYSA-N 258.605 0.841 0 40 CCAB CCc1nnc(NC(=O)C[C@H]2CCS(=O)(=O)C2)s1 4749918 OLDLUDIWCDWFER-SSDOTTSWSA-N 289.382 0.864 0 40 CCAB CCn1nc(C(C)C)cc1C(=O)N1CCO[C@@H](C(=O)O)C1 43702004 OOPVPOSUUGZPTA-GFCCVEGCSA-N 295.339 0.952 0 40 CCAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)no1 102314356 JOKSNBLJCNUNLB-MFDQJXRNSA-N 264.237 0.576 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)COc2ccccc2F)C1 48088109 OFBAHMYTOUBYMX-SNVBAGLBSA-N 280.299 0.928 0 40 CCAB CN1C(=O)N[C@](NC(=O)C(C)(C)C)(C(F)(F)F)C1=O 9420519 XWPQSLREIDKIFQ-VIFPVBQESA-N 281.234 0.589 0 40 CCAB CCCS(=O)(=O)NCC(=O)NCCc1ccccc1 58364990 JUBFVFGHVPKHID-UHFFFAOYSA-N 284.381 0.675 0 40 CCAB COCCN1C[C@H](C(=O)NCCC(C)C)CC1=O 45265942 QEUMTDLHZDHDLX-LLVKDONJSA-N 256.346 0.644 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)CC(N)=O)cc1F 45744597 WUXTVPXOEJDADR-UHFFFAOYSA-N 260.290 0.240 0 40 CCAB O=C(O)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2 11802128 XJWKTFSPDLRWAP-QMMMGPOBSA-N 284.337 0.820 0 40 CCAB OC[C@H](O)CSc1ncn(-c2ccccc2)n1 12855411 RFTZVDRYVACQQB-JTQLQIEISA-N 251.311 0.713 0 40 CCAB COCCNC(=O)[C@H](C)Sc1nnnn1C1CC1 12900952 LGVVKFJELKBGGN-ZETCQYMHSA-N 271.346 0.251 0 40 CCAB COC(=O)c1cnc(NC(=O)c2cnccn2)s1 12900392 WWEKZKUTTGLHFR-UHFFFAOYSA-N 264.266 0.972 0 40 CCAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1N 3887174 KXULWZPHEQZNOZ-UHFFFAOYSA-N 286.353 0.688 0 40 CCAB CC(C)NC(=O)NC(=O)CSc1nncn1C 5118697 PUBBPUUASWVORH-UHFFFAOYSA-N 257.319 0.141 0 40 CCAB CN(CC(N)=O)C(=O)/C=C/c1cn(Cc2ccccc2)nn1 65454044 JAJZSBWZGUVGGK-BQYQJAHWSA-N 299.334 0.283 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@@H]1CCC(=O)N1)c1ccsc1 65590833 ZRLAXLBRRRHCJT-QWRGUYRKSA-N 281.381 0.746 0 40 CCAB CN(Cc1nnc2n1CCC2)C(=O)Cn1ccccc1=O 65590769 PCGGKWFCSHCTKY-UHFFFAOYSA-N 287.323 0.045 0 40 CCAB Nc1nnc2cc(C(=O)c3cc(F)ccc3O)cnn12 6590010 JUBYZLYOECQXOD-UHFFFAOYSA-N 273.227 0.782 0 40 CCAB Cc1ccc(C(=O)NCC(=O)N2CCOCC2)cc1C 15420744 KHUKETIDWIZYHQ-UHFFFAOYSA-N 276.336 0.892 0 40 CCAB CC(=O)c1ccc(NS(=O)(=O)c2nnc[nH]2)cc1 9421826 ZASRGVNMFCXBMM-UHFFFAOYSA-N 266.282 0.808 0 40 CCAB CN(CC(N)=O)C1CCN(CCc2ccccn2)CC1 80968967 CCZRZUVOYRDJPZ-UHFFFAOYSA-N 276.384 0.506 0 40 CCAB CC(C)NC(=O)CNC(=O)[C@@H]1COc2ccccc2O1 69350698 KJWLRHNEWZWHSP-LBPRGKRZSA-N 278.308 0.467 0 40 CCAB COCC[C@]1(O)CCN(C(=O)Cc2nonc2C)C[C@H]1C 91662966 IJISULUQGFYRKI-QMTHXVAHSA-N 297.355 0.557 0 40 CCAB Cn1ccnc1C[C@H]1CCCN(S(C)(=O)=O)C1 84331604 LQABHDVFZBRHQO-SNVBAGLBSA-N 257.359 0.634 0 40 CCAB CCN(Cc1nc(N)nc(N(C)C)n1)C[C@H]1CCOC1 89969393 VSZDAMMPVFGMCH-SNVBAGLBSA-N 280.376 0.378 0 40 CCAB COC(=O)[C@@H](C=C(Cl)Cl)N1CCNCC1 22871050 MWXDNQFGGIYWOB-SSDOTTSWSA-N 253.129 0.752 0 40 CCAB O=C(O)[C@H]1CCCN(S(=O)(=O)NCC(F)(F)F)C1 37656105 LZFXZFCBIQMKCA-LURJTMIESA-N 290.263 0.180 0 40 CCAB Cc1[nH]nc(S(=O)(=O)N2CCCCC2)c1C(=O)O 70199460 PDTKDOHJNDGCPL-UHFFFAOYSA-N 273.314 0.591 0 40 CCAB COCC(=O)N1CCC[C@@]1(C)c1nc(C)cc(=O)[nH]1 72388361 KRRNRJFLPMSWGN-ZDUSSCGKSA-N 265.313 0.562 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 218250589 UVJBVJMFMUZMMX-NEPJUHHUSA-N 270.350 0.476 0 40 CCAB COC[C@](C)(O)CNS(=O)(=O)c1ccc(F)cc1C 70644065 JISAVOITPWSWBA-GFCCVEGCSA-N 291.344 0.810 0 40 CCAB O=C([C@@H]1CN(Cc2ccccc2)CCO1)N1CCOCC1 130587110 ZLHAOFGCXWTXFN-HNNXBMFYSA-N 290.363 0.746 0 40 CCAB COC(=O)CCNC(=O)c1cnc2scc(C)n2c1=O 79489039 SOTCQPYCEJRLMP-UHFFFAOYSA-N 295.320 0.357 0 40 CCAB NC(=O)Cn1c(=O)nc(N)c2c3c(sc21)CCCCC3 40266873 WAUICGHIDGYWPB-UHFFFAOYSA-N 292.364 0.794 0 40 CCAB O=C(c1ccc(=O)[nH]c1)N1CC[C@H](Oc2cccnn2)C1 225408646 VNBYPPANSUXNTE-NSHDSACASA-N 286.291 0.458 0 40 CCAB COc1cccc(-c2noc(Cn3cn[nH]c3=O)n2)c1 194902761 YEVAGMROAUGKSW-UHFFFAOYSA-N 273.252 0.678 0 40 CCAB CC(C)(C)CC(=O)N1CCCN(S(C)(=O)=O)CC1 45320792 VXCIASUYGXGOKL-UHFFFAOYSA-N 276.402 0.917 0 40 CCAB COc1ccccc1OCc1ncc(CC(=O)O)c(=O)[nH]1 49468625 FDVDICWDQLGTPC-UHFFFAOYSA-N 290.275 0.985 0 40 CCAB COC[C@H](O)CN(C)[C@@H](C)C(=O)N1CCC(C)CC1 195530855 WFRVBHRNIPKIRM-QWHCGFSZSA-N 272.389 0.573 0 40 CCAB COCC[C@](C)(O)CNC(=O)COc1ccccc1OC 231682967 WTNUHAPCXSKKIR-HNNXBMFYSA-N 297.351 0.978 0 40 CCAB O=C(c1cnccn1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 96205731 GLBVGSACQLFSHQ-VXGBXAGGSA-N 296.334 0.475 0 40 CCAB CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]2CC=CCC2)C1 96408558 FZFGLRJNIQOHNV-GHMZBOCLSA-N 272.370 0.493 0 40 CCAB COC[C@](C)(NC(=O)[C@H]1CCC(=O)N1)c1ccccc1 96456604 GEQCZXXOWGWZJU-DOMZBBRYSA-N 276.336 0.943 0 40 CCAB Cc1cc(N2CCOC[C@H]2C(N)=O)nc(C(C)C)n1 97371951 HEKKZJIMBWSWHP-JTQLQIEISA-N 264.329 0.599 0 40 CCAB CCS(=O)(=O)N1CCc2c(COC)cncc2C1 96059274 LTAHZNJVFHOZHB-UHFFFAOYSA-N 270.354 0.936 0 40 CCAB COc1ccccc1N1CC[C@H](NC(=O)[C@@H](C)O)C1 96494429 OLAUYDDTLDKEPY-MNOVXSKESA-N 264.325 0.771 0 40 CCAB O=C(CCCn1ccnc1)N1C[C@H](O)[C@]2(CCCO2)C1 257267791 MITKNVMAXOSRRY-JSGCOSHPSA-N 279.340 0.416 0 40 CCAB CC(C)n1nccc1CNc1cc(C(N)=O)n(C)n1 256053761 SSKXTOXQJKCJOP-UHFFFAOYSA-N 262.317 0.909 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cncnc1 257320795 VYSBBYUGSBEEHW-NSHDSACASA-N 273.296 0.722 0 40 CCAB COC(=O)N1CCC[C@H](N[C@H]2C[C@H](C)N(C)C2)C1 252487279 VFHVTTPVQKWQLX-SRVKXCTJSA-N 255.362 0.899 0 40 CCAB Cc1cncnc1C1CCN([C@H]2COC[C@@H]2O)CC1 257224769 FDHBXVFQUOCFNN-STQMWFEESA-N 263.341 0.724 0 40 CCAB CCCC(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CCO2)C1 585093703 UDOHVDSGFVDDRL-LBPRGKRZSA-N 298.383 0.651 0 40 CCAB O=C(c1ncccn1)N1CC[C@]2(CCCO2)C(=O)C1 585288526 CYTWMFMQMCUINZ-CYBMUJFWSA-N 261.281 0.441 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)C2CCCC2)C1 29207301 CMZQBMBYWOXJOA-LLVKDONJSA-N 274.386 0.717 0 40 CCAB CC(C)OCCCNC(=O)c1nn(CCF)cc1N 685936105 FIXPMVKMIPAARX-UHFFFAOYSA-N 272.324 0.980 0 40 CCAB CCCS(=O)(=O)NC[C@H](O)Cc1ccccc1 70958042 QAFDOWMWFGYIFS-GFCCVEGCSA-N 257.355 0.919 0 40 CCAB Cc1cccnc1OCC1CCN(CC(N)=O)CC1 1775995550 OUAUXFGCIIHMLJ-UHFFFAOYSA-N 263.341 0.966 0 40 CCAB O=C1CN(Cc2ccccc2)C(=O)[C@@]2(CCOC2)N1 1888842685 RTTRAQDNDURUFO-AWEZNQCLSA-N 260.293 0.304 0 40 CCAB NC(=O)NC(=O)Cn1ccc2sccc2c1=O 96001674 QPJSSNFWSIUSOX-UHFFFAOYSA-N 251.267 0.258 0 40 CCAB CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)CC2=O 585669964 FYMAVDZOVQXUAW-UHFFFAOYSA-N 275.326 0.221 0 40 CCAB O=S1(=O)CC[C@@H](Sc2nnnn2-c2ccccc2)C1 5685255 FJWKBVJCBPSGJM-SNVBAGLBSA-N 296.377 0.942 0 40 CCAB CNC(=O)Cc1csc(NC(=O)c2ccc[nH]c2=O)n1 12879894 NXVIECLKAYGYEN-UHFFFAOYSA-N 292.320 0.372 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CN2CCNCC2)cc1 19685525 YVNHOICRIFNWOQ-UHFFFAOYSA-N 283.397 0.342 0 40 CCAB COc1ccccc1OCC(=O)N[C@@H]1C[C@H](O)[C@H](CO)C1 107286713 VAROYCQZDRZOCD-SRVKXCTJSA-N 295.335 0.322 0 40 CCAB CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)CC1CCCCC1 643586280 TYMONBBDGDMTPN-NFAWXSAZSA-N 285.384 0.783 0 40 CCAB Cc1nccnc1N1CCC[C@H](NS(=O)(=O)C2CC2)C1 1889098692 RSBMWSZDSNTICZ-NSHDSACASA-N 296.396 0.836 0 40 CCAB O=C(CCNC(=O)c1ccccc1)Nc1nc[nH]n1 23143415 ZCWYVMPYBLXQRG-UHFFFAOYSA-N 259.269 0.563 0 40 CCAB O=S(=O)(NC[C@@H]1CCCN1)c1ccccc1F 53254958 RVSAQGVJIUZQHS-VIFPVBQESA-N 258.318 0.856 0 40 CCAB O=C(C1CC(F)C1)N1CCC2(CCNC2=O)CC1 1565542142 VGZPXMKBAOOYMF-UHFFFAOYSA-N 254.305 0.863 0 40 CCAB Cc1ccc2cc(CCNS(C)(=O)=O)c(=O)[nH]c2c1 3911912 XPPSACATPCGOTQ-UHFFFAOYSA-N 280.349 0.928 0 40 CCAB CCOC(=O)c1cc(CNCc2nccn2C)on1 12410853 HWGUKXXVXHEWAJ-UHFFFAOYSA-N 264.285 0.875 0 40 CCAB CC(C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O 4086238 KQLYNTGVFIMIPD-QWHCGFSZSA-N 276.336 0.926 0 40 CCAB biogenic CNC(=O)CN(C)C(=O)[C@H](C)OCc1ccccc1 40088868 YGPPMJACXCRKBV-NSHDSACASA-N 264.325 0.796 0 40 CCAB Cn1ncc2c(N3CCC[C@@H](C(N)=O)C3)ncnc21 21998311 CWNXHAZDVBGXES-MRVPVSSYSA-N 260.301 0.065 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21 21924464 DOCQXYFGVDSSKV-GFCCVEGCSA-N 295.364 0.906 0 40 CCAB O=C(O)[C@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2 19483560 UIOOTHCMLZKHPR-QWHCGFSZSA-N 275.304 0.835 0 40 CCAB CCS(=O)(=O)N1CCC(NC(=O)c2ccncc2)CC1 42808979 RZQWXOWLMSXBLJ-UHFFFAOYSA-N 297.380 0.626 0 40 CCAB COC[C@](C)(NC(=O)[C@H]1CN(C)CCO1)c1ccccc1 79972804 KIBXWKAREMFJJC-ZBFHGGJFSA-N 292.379 0.995 0 40 CCAB CCn1cc(CNS(=O)(=O)c2cnn(CC)c2C)cn1 2803528 SGISVFWCONQERZ-UHFFFAOYSA-N 297.384 0.906 0 40 CCAB O=C(Nc1nc(C2CC2)cs1)[C@H]1CNCCO1 43801476 FWZSSJUFJWPIOQ-SECBINFHSA-N 253.327 0.947 0 40 CCAB Cn1ccc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)n1 26405832 ISLRSRMBWUWCEB-PELKAZGASA-N 280.353 0.813 0 40 CCAB CC(C)OC(=O)Cn1nnn(-c2cccs2)c1=O 11715570 XMCXXLRDFJDBAM-UHFFFAOYSA-N 268.298 0.442 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@H]1CCc2nnc(C)n2C1)C(C)C 97198922 COHXSAPUMKKKOE-AAEUAGOBSA-N 293.371 0.178 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCNCC2)cc1F 37463882 JYCVFDPXMSNOME-UHFFFAOYSA-N 258.318 0.728 0 40 CCAB O=C(O)[C@H]1CCCN1C(=O)Cc1cn2ccccc2n1 37435262 GEGPWYWKKKJRQB-LLVKDONJSA-N 273.292 0.952 0 40 CCAB Cn1c(=O)c2c(O)cc(=O)n(-c3ccccc3)c2n(C)c1=O 100174390 WUYOIBOBJDOTID-UHFFFAOYSA-N 299.286 0.094 0 40 CCAB CCN(CCO)Cc1cccc(S(=O)(=O)N(C)C)c1 49754512 DPAQHKMJKQBNBR-UHFFFAOYSA-N 286.397 0.751 0 40 CCAB C[C@H]1NC(=S)N(C[C@H]2COc3ccccc3O2)C1=O 27401053 ZDUAONRFAJHBOD-BDAKNGLRSA-N 278.333 0.932 0 40 CCAB C[C@@H](c1nc(N)nc(N(C)C)n1)N1C[C@@H](C)O[C@H](C)C1 14141005 WIWWXBWFOPHFPW-BBBLOLIVSA-N 280.376 0.690 0 40 CCAB Cc1cccc(C(=O)OCC(=O)N2CCNC2=O)c1 5740320 BWZKCZASCGGJKM-UHFFFAOYSA-N 262.265 0.704 0 40 CCAB Cc1ccc([C@@H]2C=C(C(=O)O)Nc3nnnn32)cc1 4942700 FXKVYMDYNZFJPC-JTQLQIEISA-N 257.253 0.965 0 40 CCAB NC(=O)[C@@H]1CCC[C@H]1NS(=O)(=O)c1cccs1 96428512 VHPYAWQDZMJNHU-HTQZYQBOSA-N 274.367 0.680 0 40 CCAB O=S(=O)(Cc1ccccc1)C[C@@H](O)Cn1cccn1 67738230 ZSEYMPIBRYELHI-ZDUSSCGKSA-N 280.349 0.859 0 40 CCAB COc1cc2nc(NN)n(CCCO)c(=O)c2cc1OC 408712815 UCCXOCXSJUSMOP-UHFFFAOYSA-N 294.311 0.082 0 40 CCAB CCN(CC(=O)NC)Cc1cccc2c1OCO2 69459307 XUAVMOYZSDSCGY-UHFFFAOYSA-N 250.298 0.983 0 40 CCAB COc1cccc(C(N)=O)c1OCC(=O)NC1CC1 8428202 VOQIGSFOHLAQDS-UHFFFAOYSA-N 264.281 0.452 0 40 CCAB NC(=O)[C@H]1CCCCN1C(=O)c1ccnc(C2CC2)n1 69965390 AXONKZNMBISMNI-LLVKDONJSA-N 274.324 0.834 0 40 CCAB CO[C@@H](C(=O)N[C@@H]1CCN(C)C1=O)c1ccccc1 72291578 LHZUPQRPGIRMOJ-VXGBXAGGSA-N 262.309 0.721 0 40 CCAB O=C([C@H]1CCOC1)N1CCC[C@@H](n2cncn2)C1 72272126 DCZJSLIJRHWERS-WDEREUQCSA-N 250.302 0.478 0 40 CCAB COc1cc(CNCCN(C)C)ccc1OCC(=O)O 62718541 DLJOWZSHQSCSJG-UHFFFAOYSA-N 282.340 0.810 0 40 CCAB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](N)[C@H]1N 22861170 AIOJNMKYPYMIQY-GHEKHTLGSA-N 280.324 0.127 0 40 CCAB COC[C@@]1(CN)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218072646 BYZSVOQAKOQSBB-RDBSUJKOSA-N 299.392 0.797 0 40 CCAB COCCN1C[C@H]2CN(Cc3cccnc3)CCN2C1=O 77266950 JECKKZOCDUSEOH-CQSZACIVSA-N 290.367 0.650 0 40 CCAB biogenic,in-vitro CNC(=O)c1cccc(CCNS(C)(=O)=O)c1 77397953 NURGYINXEYMVHP-UHFFFAOYSA-N 256.327 0.138 0 40 CCAB CCOC(=O)C(=O)Nc1ccc(O)c(C(=O)OC)c1 40285596 KJUZYSCSKJXPQS-UHFFFAOYSA-N 267.237 0.680 0 40 CCAB CSCC[C@@](C)(O)CNS(=O)(=O)C1CC1 75157539 PHMQMBQXMYMLGL-SECBINFHSA-N 253.389 0.572 0 40 CCAB Oc1cccnc1NC(=S)NCCN1CCOCC1 223892683 KYUODSLOQCLHAF-UHFFFAOYSA-N 282.369 0.406 0 40 CCAB Cn1c(N2CCC(C(=O)O)CC2)nc2c(c1=O)CCC2 96516823 CTDQBMOOAOMINS-UHFFFAOYSA-N 277.324 0.570 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)C3CC(F)(F)C3)CC[C@@H]12 96107074 BGODNKNLOLUXJJ-ZJUUUORDSA-N 288.294 0.395 0 40 CCAB NC(=O)[C@H]1CC[C@@H](CNc2ncc(Cl)cn2)O1 96469543 YGZBRFYCMFGSBE-JGVFFNPUSA-N 256.693 0.575 0 40 CCAB Cc1ncnc(NC2CCS(=O)(=O)CC2)c1F 235954976 SXSQJJSETUGSFY-UHFFFAOYSA-N 259.306 0.913 0 40 CCAB C[C@H]1CN(C(=O)C[C@@H]2C=CCC2)CCN1S(C)(=O)=O 96494125 ONFQGYCOJNAOAP-NWDGAFQWSA-N 286.397 0.835 0 40 CCAB CCc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)cc1 96081157 GAMDNTJPXDASHP-STQMWFEESA-N 294.376 0.901 0 40 CCAB Cc1nnc2ccc(NCCSCCCO)nn12 96429423 FBBGFINNFUPTFG-UHFFFAOYSA-N 267.358 0.960 0 40 CCAB Cn1cnc2c1[C@H](COCC1CC1)CN(S(C)(=O)=O)C2 96060252 OCIBXWYPXVVKGZ-NSHDSACASA-N 299.396 0.706 0 40 CCAB CON(C(=O)CC(=O)O)[C@@H](Cc1ccc(O)cc1)C(=O)O 247839362 NKAPXJURKVZSRC-JTQLQIEISA-N 297.263 0.253 0 40 CCAB CC(=O)N1CCN(C2CCCCC2)C[C@@H](C(N)=O)C1 257254517 KDLDHLQZTSSYJT-LBPRGKRZSA-N 267.373 0.585 0 40 CCAB O=C(CN1CCC[C@@H](c2ccnc(O)n2)C1)N1CCCC1 257227004 FNFAXVLSDKGXNU-GFCCVEGCSA-N 290.367 0.984 0 40 CCAB CC(=O)NC[C@H]1CN(c2ccnc3ccncc23)CCO1 267986207 QEDIVTLLYYGUPQ-LBPRGKRZSA-N 286.335 0.971 0 40 CCAB C[C@H](C(=O)N1CCc2sccc2C1)n1c(=O)ncn1C 283532176 XGACHOMPOFQIOK-SECBINFHSA-N 292.364 0.789 0 40 CCAB CC(=O)N1CCC[C@]1(CO)CC(=O)NCc1cccnc1 585280864 QMOFWQHJQVDTRV-OAHLLOKOSA-N 291.351 0.461 0 40 CCAB NC1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 37116364 IRVWPDBAUUJZPL-UHFFFAOYSA-N 298.393 0.803 0 40 CCAB O=C1CC[C@H](C(=O)Nc2cnn([C@@H]3CCOC3)c2)N1 96122986 QJUVPIJMUAHIPE-NXEZZACHSA-N 264.285 0.062 0 40 CCAB O=C(Cc1ccc(F)c(F)c1)N[C@]1(C(=O)O)CCOC1 95047292 RKRZBEQMNARPGU-CYBMUJFWSA-N 285.246 0.867 0 40 CCAB CS(=O)(=O)N1CC[C@@H](Oc2ncc(F)cn2)C1 390828157 PEFHHWYSRAURJS-MRVPVSSYSA-N 261.278 0.028 0 40 CCAB CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](O)[C@@H]1O 5722349 UKHJYNJLXQXFTI-QKGWFMCXSA-N 268.309 0.685 0 40 CCAB biogenic,in-vitro CCOc1ncccc1C(=O)N[C@@H]1CCCNC1=O 19531540 OUILNGOYJYLMSR-SNVBAGLBSA-N 263.297 0.489 0 40 CCAB CN(C)S(=O)(=O)N1CCCC[C@H]1c1ccncn1 205672426 GTVNWPMXMDCJLH-NSHDSACASA-N 270.358 0.810 0 40 CCAB COC(=O)/C=C/c1ncn(C)c1C[C@H](O)C(C)(C)O 225404196 HKSAAHVGSJQFHP-QRGHLMKCSA-N 268.313 0.281 0 40 CCAB biogenic,in-vitro Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)ncnc32)cc1C 4518772 ZSXPGKUIGNMCQI-UHFFFAOYSA-N 283.291 0.825 0 40 CCAB in-vitro CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)NCC1CCOCC1 585149892 YANANBQPBZQYTM-VXGBXAGGSA-N 282.384 0.938 0 40 CCAB COCCCNC(=O)COC(=O)c1n[nH]c2ccccc12 5827020 HIBCSBGUCXQSSO-UHFFFAOYSA-N 291.307 0.872 0 40 CCAB Nn1cnnc1SCc1ccc(C(=O)O)cc1 20394490 VQOBDTFBZHUBAP-UHFFFAOYSA-N 250.283 0.982 0 40 CCAB CNC(=O)CCN1CCN(c2ccccc2OC)CC1 25910841 HUMLTHXQMOIXNA-UHFFFAOYSA-N 277.368 0.953 0 40 CCAB Cc1ccncc1-c1cnc(N2CCNC(=O)C2)nc1 2298047920 WRWBETMHZIYMDK-UHFFFAOYSA-N 269.308 0.783 0 40 CCAB NC(=O)Cn1ncn2nc(-c3ccccc3)cc2c1=O 21023336 QZCSDWSFVIMNJO-UHFFFAOYSA-N 269.264 0.043 0 40 CCAB O=C(O)CN(C(=O)c1n[nH]c(=O)c2ccccc12)C1CC1 37589260 BSQLZVJTFBYFPC-UHFFFAOYSA-N 287.275 0.612 0 40 CCAB CC1(C)O[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 3851425 POORJMIIHXHXAV-IGORNWKESA-N 260.286 0.375 0 40 CCAB OC[C@@H]1O[C@H](n2c(Cl)nc3ccccc32)[C@H](O)[C@@H]1O 4823936 INKPVXRUWGSVMM-ZDCRXTMVSA-N 284.699 0.301 0 40 CCAB O=C1NCCCC[C@@H]1NC(=O)N1CCSCC1 44968026 RJTNFGRVRIHSHP-VIFPVBQESA-N 257.359 0.414 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)NCCc1ccsc1 46366834 IOTXZUIHNXSCFG-SECBINFHSA-N 281.337 0.395 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NC[C@@H]1CCCO1 48331423 MPILKUHVBWINDD-QWRGUYRKSA-N 252.318 0.750 0 40 CCAB Cn1nnnc1SCc1nc(-c2ccccn2)no1 48433943 GITRWXCZZVTASW-UHFFFAOYSA-N 275.297 0.947 0 40 CCAB CN(C)CCCNS(=O)(=O)c1cccc(N)c1 22174776 KUVBBGBWTUHOKP-UHFFFAOYSA-N 257.359 0.499 0 40 CCAB COCCNS(=O)(=O)c1ccc2c(c1)OCCCO2 12939604 VCYMBYIQPOCLOC-UHFFFAOYSA-N 287.337 0.773 0 40 CCAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)O 3888594 IRINSPQIWSZSOW-UHFFFAOYSA-N 268.294 0.666 0 40 CCAB CC(=O)Nc1ccc(OS(=O)(=O)N(C)C)cc1 4146845 GBGAOGIZIJMOCD-UHFFFAOYSA-N 258.299 0.830 0 40 CCAB O=C(O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 4200399 RQYMWYINDFFWEU-CYBMUJFWSA-N 276.248 0.301 0 40 CCAB COC(=O)c1ccc(COC(=O)C2=NNC(=O)CC2)o1 4334330 FUQLJIJOOMAWFS-UHFFFAOYSA-N 280.236 0.375 0 40 CCAB CC(=O)N1CCCN(c2ncnc3c2cnn3C)CC1 14279814 RNHHJDLWMRTWMJ-UHFFFAOYSA-N 274.328 0.422 0 40 CCAB COCC(C)(C)NC(=O)CCNC(=O)[C@H]1C[C@H]1C 66743677 PPEHRIDHXNNCDI-ZJUUUORDSA-N 256.346 0.690 0 40 CCAB CCCOCC(=O)N1CCCN(CC(=O)N(C)C)CC1 68523402 FXSOTJAFIKVKHA-UHFFFAOYSA-N 285.388 0.036 0 40 CCAB COC(=O)CCCC(=O)N1CCN(C2CC2)CC1 96503100 BVSNNBDVNUSGMJ-UHFFFAOYSA-N 254.330 0.636 0 40 CCAB O=C(CSc1ncn[nH]1)NC(=O)NCc1cccs1 16583420 FIMKTYJMOHABKE-UHFFFAOYSA-N 297.365 0.984 0 40 CCAB CC[C@H](Nc1ccc2c(c1)n(C)c(=O)n2C)C(N)=O 71902635 MUKMYGKWLRAJMR-VIFPVBQESA-N 262.313 0.553 0 40 CCAB CC(C)N1CC[C@H](NC(=O)NC[C@@H]2CCCO2)C1 69203613 LTSGIXRJTRXFNV-RYUDHWBXSA-N 255.362 0.947 0 40 CCAB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)Cn1cccn1 69740242 NPPBMBJOXIWWOM-OLZOCXBDSA-N 262.357 0.968 0 40 CCAB Nc1nccnc1C(=O)OCc1nc(N)c2ccccc2n1 8708249 ACOUJROSPWDCLY-UHFFFAOYSA-N 296.290 0.941 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nc(C)cn2C1 97198111 FYQMSKCNPTXXRB-STQMWFEESA-N 290.367 0.633 0 40 CCAB COCc1cccc(C(=O)N2CCOC[C@@H]2C(=O)O)c1 88375867 SUOZCVJGPHOBQB-GFCCVEGCSA-N 279.292 0.759 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)N1CCC2(CC1)OCCO2 85273786 ZNMFUXBWIXLHPY-JTQLQIEISA-N 285.344 0.060 0 40 CCAB C[C@H]1C[C@H]1C(=O)N1CCN(CCNC(=O)C2CCC2)CC1 95953595 RUEZAZARMLKNKY-GXTWGEPZSA-N 293.411 0.703 0 40 CCAB CCn1cc(C(=O)O[C@@H](COC)Cn2cncn2)cn1 89305862 BEOQTUIZISWXHD-LLVKDONJSA-N 279.300 0.367 0 40 CCAB CC(C)CCN[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 89821159 NDKWBHYSMFKZLQ-QWHCGFSZSA-N 274.430 0.884 0 40 CCAB CC(C)CCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 89821158 NDKWBHYSMFKZLQ-CHWSQXEVSA-N 274.430 0.884 0 40 CCAB O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1cccnc1 70644133 NBGDJYMTWNYVET-UHFFFAOYSA-N 296.290 0.463 0 40 CCAB O=S(=O)(NC[C@H]1CC2(CCNCC2)O1)c1ccccc1 306145104 ZYDVVJWRUNBJCF-GFCCVEGCSA-N 296.392 0.876 0 40 CCAB COC(=O)CNC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)o1 72241099 UWALFVLXWGOANZ-LLVKDONJSA-N 294.307 0.368 0 40 CCAB CNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCCC1 36720833 HFAJNOHPMNPNID-UHFFFAOYSA-N 284.337 0.893 0 40 CCAB O=C(NC[C@H]1CCCO1)c1nc(-c2cnccn2)no1 42381635 ALCHRKGSZGHPMH-MRVPVSSYSA-N 275.268 0.435 0 40 CCAB C[C@@H](CO)NC(=O)NCC1CCN(CC(F)(F)F)CC1 186711420 UMEIFKVRXODKSJ-VIFPVBQESA-N 297.321 0.941 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)NC[C@@H]2CCCO2)C1 45796891 POJKQDAAJZRFOE-MNOVXSKESA-N 262.375 0.732 0 40 CCAB COc1ccc(N2CC[C@@H](CN)S2(=O)=O)cc1OC 222541977 RDFBKHYLNYMLSY-JTQLQIEISA-N 286.353 0.571 0 40 CCAB O=C(N1CCSCC1)C1(n2cnnn2)CCCCC1 40268432 CPJNWEOVQUTKPD-UHFFFAOYSA-N 281.385 0.908 0 40 CCAB CN1CCO[C@H]2CN(C(=O)c3cccc(F)c3)C[C@H]21 335841414 JJEPWNFEQZFKGZ-OLZOCXBDSA-N 264.300 0.981 0 40 CCAB O=C(COCc1nc(-c2ccncc2)no1)NC1CC1 96182034 QKKRNTDZYXWYMY-UHFFFAOYSA-N 274.280 0.927 0 40 CCAB COC[C@@H]1CN(C(=O)C2CCOCC2)Cc2nnn(C)c21 96060651 QAVGLDQKYMSVBB-NSHDSACASA-N 294.355 0.314 0 40 CCAB CN(C)[C@H]1CCCN(C(=O)CCn2ccnn2)CC1 331532761 SMYMNOSQEQUNFO-LBPRGKRZSA-N 265.361 0.611 0 40 CCAB CN(C)C(=O)CO[C@H]1COCCN(Cc2ccccn2)C1 96296513 QLPZMHFPECIKNQ-CQSZACIVSA-N 293.367 0.387 0 40 CCAB biogenic,in-vitro CS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(Cl)cc1 96525054 OYQQYSNPMDGZQA-ZJUUUORDSA-N 263.746 0.745 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(CN)C(=O)O 242648523 QXZYBMOFXWTNRG-FOGDFJRCSA-N 287.312 0.366 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1CN 242498641 HKUZYBVIQJLGQI-ZWKOPEQDSA-N 283.349 0.891 0 40 CCAB O=c1cc(CN2CC[C@@H](CO)C2)nc2ccccn12 51887697 JAANDFIZXKWNOX-LLVKDONJSA-N 259.309 0.509 0 40 CCAB CC(=O)Nc1ccn2ncc(C(=O)N3CCOCC3)c2c1 390827596 ZMTFXOWBMOCWCZ-UHFFFAOYSA-N 288.307 0.765 0 40 CCAB CO[C@@H]1[C@@H](C)[C@@H](NCCS(=O)(=O)N(C)C)C12CCC2 575222703 PGFUWLDRHORZER-QJPTWQEYSA-N 290.429 0.671 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1conc1C 585276776 IRMMSSUIRHFINA-CQSZACIVSA-N 295.339 0.740 0 40 CCAB CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1CCC[C@@H](O)[C@@H]1O 585289852 LBABDWNDUNWFEY-MBWJUEOUSA-N 279.340 0.166 0 40 CCAB Cc1cc(CN2CC3(C[C@@H](CO)CN3C)C2)no1 585093806 GWLYICHMCIFLNJ-LLVKDONJSA-N 251.330 0.481 0 40 CCAB Nc1cnn(CCF)c1C(=O)NCc1ccco1 685936235 MDFOPZLYNIMXKT-UHFFFAOYSA-N 252.249 0.958 0 40 CCAB Cn1nnn(-c2ccc(NC(=O)C3CC3)cc2)c1=O 75163051 CQQHGNINMNKEAX-UHFFFAOYSA-N 259.269 0.315 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1 196541 LDOUBPICHHBOHD-JTQLQIEISA-N 258.318 0.616 0 40 CCAB COC(=O)[C@H](O)CNC(=O)Nc1ccc(C(C)=O)cc1 95452917 IJQPBBJVWYISAU-LLVKDONJSA-N 280.280 0.545 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NC[C@]1(O)CCSC1 96446893 DLEAZCKCGRGLAQ-CYBMUJFWSA-N 283.397 0.564 0 40 CCAB Cc1ncnc(N2CC(CN(C)S(C)(=O)=O)C2)c1C 1888844349 VWTMSAOEMOZFDV-UHFFFAOYSA-N 284.385 0.421 0 40 CCAB O=C1[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1 16488632 HBXBVPGYGGGNQS-ISFYIQIJSA-N 273.288 0.164 0 40 CCAB CS(=O)(=O)N1CC[C@@](O)(CN2CCC(F)(F)CC2)C1 1848356237 ZKPOYFGJAKYNBZ-SNVBAGLBSA-N 298.355 0.114 0 40 CCAB O=C1CN(C[C@H](O)COc2ccc(Cl)cc2)CCN1 24541075 FZDMNEDZNSSGSH-NSHDSACASA-N 284.743 0.512 0 40 CCAB C[C@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)NC(N)=O 6422036 RRZBSLKSRVIHNA-YFKPBYRVSA-N 285.687 0.662 0 40 CCAB O=C(O)[C@]12[C@H]3[C@@H]4[C@H]3[C@H]3[C@@H]1[C@H]2[C@]4(Br)C31OCCO1 239562551 CNZAUKZNFCYPHT-LNMWOSTOSA-N 299.120 0.699 0 40 CCAB Cc1nc(C(=O)N2C[C@@H]3CN(C)CCO[C@@H]3C2)cs1 1614927296 GXQLMJKRKZNINA-CMPLNLGQSA-N 281.381 0.854 0 40 CCAB O=C(C1CC(O)C1)N1C[C@H]2C(=O)N(CC3CC3)CC[C@H]2C1 1565546817 DYTJAVSYPSZHAE-GFJIZPEISA-N 292.379 0.474 0 40 CCAB CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)c1cc[nH]c1)C2 1565543538 USWUEADSOIDWIJ-IUODEOHRSA-N 291.351 0.724 0 40 CCAB CN(C)CC1CCN(CC(=O)NC[C@H]2CCCO2)CC1 40543223 VQXNWDROXGNTJO-CQSZACIVSA-N 283.416 0.555 0 40 CCAB Cn1ccc(Cn2nnn(-c3cccs3)c2=O)cc1=O 42090409 TXJPRRARMPJUED-UHFFFAOYSA-N 289.320 0.238 0 40 CCAB COC(=O)CNC(=O)CCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 23477916 OKHUZOIMEIFBIX-GRYCIOLGSA-N 298.383 0.997 0 40 CCAB Cn1c(O)nc2nnc(-c3ccc4c(c3)OCO4)nc2c1=O 800347 XNSMOOOSOBYFDU-UHFFFAOYSA-N 299.246 0.220 0 40 CCAB C[C@H](NS(C)(=O)=O)C(=O)Nc1nc2c(s1)CCC2 47828262 BLHAXMUYGDTNOH-LURJTMIESA-N 289.382 0.508 0 40 CCAB O=C(Nc1ccn(CCO)c(=O)n1)c1ccccc1 1625221 LEWNNNUHFLWVBM-UHFFFAOYSA-N 259.265 0.488 0 40 CCAB Cc1ccc(OC[C@H](O)CN(CCO)CCO)cc1 3154229 KOTJUALWZVLAGZ-CYBMUJFWSA-N 269.341 0.021 0 40 CCAB C[C@@H](CNC(=O)c1cnn(C)c1)CN1CCCC1 55539393 ZIYUWCZMVUHUHN-NSHDSACASA-N 250.346 0.882 0 40 CCAB OCC(CO)NC(=S)Nc1ccc(Cl)cc1 6926423 PCVRBVIFFWGWFM-UHFFFAOYSA-N 260.746 0.980 0 40 CCAB Cc1nc2c(Nc3ccn(C)n3)nc(N)nc2n1C 57279142 IYIJKOVOQDZQJW-UHFFFAOYSA-N 258.289 0.731 0 40 CCAB CCCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100716585 NDFHHBIZCGCWAK-QISWUMQESA-N 251.282 0.653 0 40 CCAB COC1=C[C@@]23[C@@H]4[C@@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C=C1)[C@@H]6n1c(=O)n(C)c(=O)n14 104287508 IDJQKWWEOAOOGI-YFOPZHIFSA-N 297.314 0.036 0 40 CCAB Cn1c2ccccc2n2c(=O)n(CC(=O)NC3CC3)nc12 57467195 XOKKRBZVNWNELJ-UHFFFAOYSA-N 285.307 0.266 0 40 CCAB Cc1cc(CN(C)C(=O)NC[C@H](C)N2CCOCC2)no1 44969250 RCONYXORLHLNQF-NSHDSACASA-N 296.371 0.845 0 40 CCAB Cc1ccc(CC(=O)N[C@H](C)C(=O)N2CCOCC2)cc1 58357176 RCEGJNHZBNYPBR-CYBMUJFWSA-N 290.363 0.901 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNC[C@H](C)N1CCOCC1 58391480 BYAKITRRLNXWKX-LBPRGKRZSA-N 295.431 0.605 0 40 CCAB N[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 45949219 QCEHRDWGNISXPI-SSDOTTSWSA-N 262.281 0.687 0 40 CCAB C[C@H](C(=O)N1CCCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102274945 WPTRIEKOGPSJFZ-WOPDTQHZSA-N 276.336 0.949 0 40 CCAB O=C(COc1ncnc2ccccc12)N1CCOCC1 3266891 OBRPSXTXVPGZLE-UHFFFAOYSA-N 273.292 0.867 0 40 CCAB CN(Cc1cnn(C)c1)[C@@H]1CCC[C@@H]1S(C)(=O)=O 89755713 BIRJQMYJGFJXMQ-NEPJUHHUSA-N 271.386 0.818 0 40 CCAB Cn1ccs/c1=N\C(=O)CN1CSCC1=O 49984832 RATQRIQJKUVGTC-KTKRTIGZSA-N 257.340 0.047 0 40 CCAB CN1CCCN(c2ncnc3c2CN(C)CC3)CC1 65466119 HRCOFGNTFYVBKP-UHFFFAOYSA-N 261.373 0.606 0 40 CCAB COc1ncccc1C(=O)NCCc1nnc2n1CCC2 65428474 GSKTUTJHSLKZQN-UHFFFAOYSA-N 287.323 0.600 0 40 CCAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(C)CC(N)=O 65414063 UGVXQVHCZNFGEB-QPUJVOFHSA-N 264.281 0.159 0 40 CCAB COC(=O)Cn1cc(C(=O)C(N)=O)c2ccccc21 4413064 FCSFWVFMZSPMJT-UHFFFAOYSA-N 260.249 0.482 0 40 CCAB CN1CCN(C(=O)COC(=O)c2ccccc2N)CC1 19798701 HBMDELCSMKPJKE-UHFFFAOYSA-N 277.324 0.200 0 40 CCAB O=CN[C@H](CCC(=O)OCc1ccccc1)C(=O)O 15413940 MFJUVGDWGUQYJC-LLVKDONJSA-N 265.265 0.709 0 40 CCAB CCNS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1 8034937 GMMQOTSPQTVKDM-UHFFFAOYSA-N 268.338 0.877 0 40 CCAB O[C@@H](CN1CCC[C@@H]1Cn1cccn1)Cn1cccn1 71878595 NOCFNDYHVQQPLM-KGLIPLIRSA-N 275.356 0.605 0 40 CCAB CCN(CC)C(=O)[C@H](C)NC(=O)N[C@@H](C)COC 69967730 UDTSHULSBYVTBX-UWVGGRQHSA-N 259.350 0.577 0 40 CCAB Nc1nnc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)s1 8771129 RBGWUBVDFNVNBQ-DTWKUNHWSA-N 289.364 0.906 0 40 CCAB COc1ccc([C@@H](CN2CCCC2)NC(=O)CO)cc1 97050766 NYONUDJDBYCUDG-CQSZACIVSA-N 278.352 0.941 0 40 CCAB Cn1cc([C@H]2CCCN2CCCS(N)(=O)=O)cn1 72273964 KRELXZVOFXLIGL-LLVKDONJSA-N 272.374 0.236 0 40 CCAB Cc1sc(=O)n(CC(=O)Nc2cnccn2)c1C 97146366 XFAFDGNJBZJBBO-UHFFFAOYSA-N 264.310 0.955 0 40 CCAB O=C(NCc1cccc(C(=O)O)c1)N[C@@H]1CCOC1 94889527 UGHRILGBKDBGAY-LLVKDONJSA-N 264.281 0.973 0 40 CCAB CCC(CC)c1cc(CNC(=O)c2n[nH]c(=O)[nH]2)on1 75458425 HYEQIMUTXJWUKK-UHFFFAOYSA-N 279.300 0.920 0 40 CCAB CC(=O)N1CCC(NC(=O)NCc2cc[nH]n2)CC1 89930485 NICFQENCZWXDAN-UHFFFAOYSA-N 265.317 0.220 0 40 CCAB O=C(C[C@@H]1NC(=O)c2ccccc21)Nc1nn[nH]n1 79493406 OOVOZOGGBPLGSW-QMMMGPOBSA-N 258.241 0.013 0 40 CCAB O=C1C[C@H](NC(=O)COc2ccc(F)cc2)CN1 70640637 RAXVXKICKYDIMV-VIFPVBQESA-N 252.245 0.209 0 40 CCAB CC(C)OC(=S)N[C@]1(C)CCS(=O)(=O)C1 40166650 ISOSXGZYCYZKKJ-SECBINFHSA-N 251.373 0.863 0 40 CCAB Cc1ccccc1CN1CC[C@@H](CN)S1(=O)=O 222536467 KRFLYBHRPCRSBL-LBPRGKRZSA-N 254.355 0.858 0 40 CCAB NC(=O)c1cccc(NC(=O)[C@H]2CSCCC(=O)N2)c1 226753202 GTLHZAGVWBMFEE-SNVBAGLBSA-N 293.348 0.346 0 40 CCAB O=C(N[C@@H]1C[C@@H](CO)[C@H](O)C1)c1cc(C2CC2)on1 85469398 XPYBWRFAKBMCBI-IQJOONFLSA-N 266.297 0.414 0 40 CCAB CNc1ccccc1C(=O)N1CCN(CCO)[C@H](C)C1 331351919 OKTYJJSQUQFBJY-GFCCVEGCSA-N 277.368 0.867 0 40 CCAB c1ccc(Cn2cnnc2CN2CCNCC2)cc1 96517071 FYCZNFXJILENAM-UHFFFAOYSA-N 257.341 0.732 0 40 CCAB CN(C)CCOCc1nnn2c1CN(CC1CC1)CCC2 96058835 BHZAFUCUGJJWIY-UHFFFAOYSA-N 293.415 0.972 0 40 CCAB CCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O 96145540 FLDBKECAEOSWPD-VXGBXAGGSA-N 296.396 0.727 0 40 CCAB OCCN(CCN1CCOCC1)CC1CCOCC1 95409840 KVZHOZNGGCPELF-UHFFFAOYSA-N 272.389 0.040 0 40 CCAB CCOC(=O)CCN1CCN(Cc2nc(C)no2)CC1 96415691 HHNHYCDREIQCIX-UHFFFAOYSA-N 282.344 0.449 0 40 CCAB CC(C)[C@H](CO)NC(=O)C1CCN(c2ncccn2)CC1 230213820 UYRPKNDOVXCSRI-ZDUSSCGKSA-N 292.383 0.826 0 40 CCAB CC(C)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 257259986 LAXCLBAHLZZKMU-RYUDHWBXSA-N 276.402 0.256 0 40 CCAB COc1cc(NC(=O)N[C@@H](C)CN2CCCC2=O)ncn1 272926856 GPDFCHRRAXLAJE-VIFPVBQESA-N 293.327 0.618 0 40 CCAB CCOc1ccc(CNC(=O)C(=O)NC2CC2)cc1 298120838 UGGVAEFJIUYOOM-UHFFFAOYSA-N 262.309 0.980 0 40 CCAB COCC(=O)N1CC2(C[C@H](Oc3cnccn3)CCO2)C1 575403766 KGAKFNSONJNPPX-LLVKDONJSA-N 293.323 0.262 0 40 CCAB O=C(O)C[C@H]1C(=O)NC(=O)c2ccc(Br)n21 575410854 NLGSDZOZTUFVIJ-YFKPBYRVSA-N 287.069 0.536 0 40 CCAB Cc1nnc2n1CCN(C(=O)[C@@H](C)OCC(C)C)C2 69560856 XSDKGGHQNZQBRP-SNVBAGLBSA-N 266.345 0.990 0 40 CCAB COCc1ccccc1C(=O)N1CCO[C@@H](C(N)=O)C1 50849332 DYVUXWIAIYPFPH-GFCCVEGCSA-N 278.308 0.159 0 40 CCAB C[C@H]1CN(C(=O)CN(C)c2cnccn2)[C@H](C)CO1 41825589 RADGOHROMHYSMP-MNOVXSKESA-N 264.329 0.549 0 40 CCAB COc1ncc(NS(=O)(=O)c2c(C)nn(C)c2C)cn1 585434331 VJRPIHAKTBUOMN-UHFFFAOYSA-N 297.340 0.636 0 40 CCAB Cc1nnc(N2CCO[C@@H](C(=O)NC3CC3)C2)s1 1889068331 BVDMKTUJILGGLV-SECBINFHSA-N 268.342 0.330 0 40 CCAB COCCn1c(SCC(N)=O)nc2ccccc2c1=O 5016047 CYWRJZZGDWQCHV-UHFFFAOYSA-N 293.348 0.620 0 40 CCAB O=C(O)[C@@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1 19434100 QYLRZWNHMRBMPR-MRVPVSSYSA-N 250.254 0.312 0 40 CCAB CC(/C=C/[C@]1(O)[C@@]2(C)C[C@H](O)C[C@@]1(C)C(=O)O2)=C\C(=O)O 514288040 KHSCFCBRFOZSQO-OQSQMYEFSA-N 296.319 0.781 0 40 CCAB biogenic,in-vitro Cc1nnsc1C(=O)N[C@H](Cn1ccnn1)C(C)C 575607904 LBVYMWQLHCXKMN-SECBINFHSA-N 280.357 0.893 0 40 CCAB Cc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1F 390825850 IRZWHLWFTRBJKM-UHFFFAOYSA-N 291.282 0.510 0 40 CCAB CCNC(=O)CSc1nc2ccccc2c(=O)n1N 11520689 UXEDAWSWMSMWOA-UHFFFAOYSA-N 278.337 0.339 0 40 CCAB NC(=O)C1CCN([C@@H]2COC3(CCNCC3)C2)CC1 6747689 JTJYFEXZHHMANN-LBPRGKRZSA-N 267.373 0.095 0 40 CCAB O=C(NC1CC(F)(F)C1)C1=NO[C@]2(CCCNC2)C1 2056226046 IPRKYBBASQVQDD-LLVKDONJSA-N 273.283 0.799 0 40 CCAB O=C(CC1(O)CCC1)N1CCC2(CCNC2=O)CC1 1261914791 OXLVIOCTPIRSGD-UHFFFAOYSA-N 266.341 0.420 0 40 CCAB COCCN1C[C@@H]2CCN(C(=O)Cc3ccccn3)[C@@H]2C1 1565544346 FLJGVBCVOJMUOD-DZGCQCFKSA-N 289.379 0.803 0 40 CCAB Cc1nccc(O[C@H]2CCN(C(=O)N3CCNC3=O)C2)n1 585147326 FEXBZAXVWNETTM-JTQLQIEISA-N 291.311 0.383 0 40 CCAB C=CC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1 618255530 DRWVDQFRQCQBFQ-UHFFFAOYSA-N 288.756 0.921 0 40 CCAB C[C@H](O)CN1CC2=C(C1=O)[C@@H](c1cccs1)NC(=O)N2 12346762 JRLMBRZDABRMCA-WRWORJQWSA-N 293.348 0.579 0 40 CCAB C[C@@H]1CN(C(=O)CN(CCO)Cc2ccccc2)CCO1 50515409 HHFBRHYOFITIPG-CQSZACIVSA-N 292.379 0.728 0 40 CCAB O=C1Nc2ncccc2O[C@@H]1CCN1CCOCC1 20218648 HRQDSBSIUTULMU-LLVKDONJSA-N 263.297 0.503 0 40 CCAB O[C@H](CNCCN1CCOCC1)COc1ccccc1 22037964 JTAWNSUHSZQMTG-CQSZACIVSA-N 280.368 0.348 0 40 CCAB Cc1noc(CN2CCN(C(=O)C(C)C)CC2)n1 42352963 PRDMHLWDJHXMFK-UHFFFAOYSA-N 252.318 0.678 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCO2)cc1 804620 YGIIKPZACGZGAE-LLVKDONJSA-N 284.337 0.129 0 40 CCAB CCN1CCN(S(=O)(=O)Cc2ccon2)CC1 78050757 QZBFSWUIOXUQPJ-UHFFFAOYSA-N 259.331 0.142 0 40 CCAB O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1C1CCCCC1 1072922 SSMBOYUBKSVYSU-ONGXEEELSA-N 257.355 0.965 0 40 CCAB CC[C@H](Sc1nc(=O)ccn1C1CC1)C(N)=O 78528190 WHPLWMLDLDTQBG-QMMMGPOBSA-N 253.327 0.934 0 40 CCAB CCNC(=O)c1cc(S(=O)(=O)NCCOC)cs1 6681650 ACEJUGYLGVWGMJ-UHFFFAOYSA-N 292.382 0.423 0 40 CCAB Cn1c(CN(C[C@H]2CCOC2)C2CC2)cc(=O)n(C)c1=O 44938072 GSFDWXROCQYCPZ-LLVKDONJSA-N 293.367 0.085 0 40 CCAB CC(C)CNC(=O)[C@H](C)N1CCN(C[C@H]2CCOC2)CC1 84544291 ASIVYRRXNYXOHD-LSDHHAIUSA-N 297.443 0.801 0 40 CCAB COC[C@H](C(=O)OC)[C@](O)(c1nccn1C)C(F)(F)F 12520174 DTZGRHKECFYGPL-XCBNKYQSSA-N 296.245 0.606 0 40 CCAB NCCC(=O)Nc1cccc(N2CCCCS2(=O)=O)c1 11955057 GOEQTLDGZNEYGE-UHFFFAOYSA-N 297.380 0.904 0 40 CCAB C[C@H](C(N)=O)S(=O)(=O)c1nc2ccccc2s1 47942871 CESVATRGWPWYOT-ZCFIWIBFSA-N 270.335 0.944 0 40 CCAB O=C(Nc1cccnc1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100545407 WKVLWXBEDYOYLD-MMWGEVLESA-N 260.249 0.674 0 40 CCAB COc1ccc(OC[C@H](O)CSc2nnnn2C)cc1 48333178 QPHWVKNAFRSMTB-VIFPVBQESA-N 296.352 0.751 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CC[C@@](C)(C(=O)O)C1 62913875 AXMQJQLXRXVEAM-CQSZACIVSA-N 279.340 0.903 0 40 CCAB CCOC(=O)[C@]1(CC)C[C@H](CSC(=N)N)OC1=O 4117703 PCNYWKNVPTYZLX-HQJQHLMTSA-N 274.342 0.888 0 40 CCAB CCn1c(=O)c2c(nc3n(CC)c(C)c(C)n23)n(C)c1=O 4314440 VDTKTLWRWNKQDD-UHFFFAOYSA-N 289.339 0.806 0 40 CCAB CCN(C)CCNC(=O)[C@H]1CC(=O)N(C(C)C)C1 65407655 NHIXPXLLUMIDRB-NSHDSACASA-N 255.362 0.311 0 40 CCAB CCCOC(=O)C(C(=O)OCCC)=C(N)NCCCO 4694511 HYPJGVFOEULDMM-UHFFFAOYSA-N 288.344 0.035 0 40 CCAB Nc1cc(C(=O)O)ccc1Sc1nncn1N 70462384 OMJGAFOMPPOFFG-UHFFFAOYSA-N 251.271 0.424 0 40 CCAB O=C1CCc2cc(S(=O)(=O)N3CCOCC3)ccc2N1 7667693 HQJAAMLYSCLJBD-UHFFFAOYSA-N 296.348 0.592 0 40 CCAB C[C@@H]1CN(C(=O)c2csc(CCN)n2)C[C@@H](C)O1 90945279 RJZYKXSBRGPIMF-RKDXNWHRSA-N 269.370 0.894 0 40 CCAB CC(=O)Nc1ccc(S(=O)(=O)NCCCO)cc1C 408604841 IUVAGWBAIREORM-UHFFFAOYSA-N 286.353 0.614 0 40 CCAB CC(C)COC(=O)C[C@H]1C(=O)NCCN1C(=O)C1CC1 8844655 ZBLKDLJWVVVQPF-NSHDSACASA-N 282.340 0.313 0 40 CCAB COCCc1nnc(SCC(F)(F)F)n1N 72302601 BRNUMGPRIQPDSP-UHFFFAOYSA-N 256.253 0.835 0 40 CCAB C[C@H](N)C(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C 79391180 QAYJKDJDNVAKAG-UWVGGRQHSA-N 271.361 0.849 0 40 CCAB COCCNC(=O)N1CCc2nc(NC(C)=O)sc2C1 70638397 OATWUHFREHZJED-UHFFFAOYSA-N 298.368 0.816 0 40 CCAB Cc1nc(C)c(C)c(N2CCN([C@H](C)CO)CC2)n1 96474576 HWAQZEXIKXKLTD-SNVBAGLBSA-N 264.373 0.905 0 40 CCAB O=C(O)[C@H]1CCN(c2nc(=O)cc(C(F)(F)F)[nH]2)C1 96516718 JYWMLGMDUHFJEU-YFKPBYRVSA-N 277.202 0.700 0 40 CCAB COCCCN1C[C@@]2(CCCCN2C(=O)COC)CC1=O 96071714 AFDXAXOABDNGQS-OAHLLOKOSA-N 298.383 0.653 0 40 CCAB NC(=O)[C@@H]1CC[C@H](CNc2ncc(Cl)cn2)O1 96469552 YGZBRFYCMFGSBE-SFYZADRCSA-N 256.693 0.575 0 40 CCAB CN(C)CCOCc1nnc2n1CCN(CC1CC1)CC2 96058872 ZUUAVLVJMBNPRP-UHFFFAOYSA-N 293.415 0.624 0 40 CCAB COc1c(C(=O)O)cc(Br)n(C)c1=O 95835695 PYLHYIRINPTOOP-UHFFFAOYSA-N 262.059 0.855 0 40 CCAB COC(=O)[C@@H](C)NC(=O)c1cnc2scc(C)n2c1=O 95474629 VMXDDVDHSJYEEX-SSDOTTSWSA-N 295.320 0.356 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)CN 242548822 LVATTWMCPHVLCD-QJPTWQEYSA-N 288.800 0.897 0 40 CCAB COC[C@@H]1CN(C(=O)C2CCOCC2)Cc2cncn21 247897935 VEJSSEGBSAFCIE-ZDUSSCGKSA-N 279.340 0.839 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(c2ccncc2)C1 257310642 UFYIZGIWPYPGNX-GFCCVEGCSA-N 276.340 0.112 0 40 CCAB O[C@@H]1COc2c(I)cnn2C1 256053126 QDCPJYXDYVRWNW-BYPYZUCNSA-N 266.038 0.241 0 40 CCAB CN(C)[C@@H]1CN(C(=O)COc2ccccc2Cl)C[C@H]1O 257202825 ANPBEMWGZSHOBY-VXGBXAGGSA-N 298.770 0.852 0 40 CCAB Cc1cc(C(=O)N2CC(F)(F)C[C@]3(CCNC3=O)C2)no1 585093447 XEHQLJWKXQCGNV-GFCCVEGCSA-N 299.277 0.971 0 40 CCAB Cc1cc(C)n(CCNC(=O)c2ccc3nccn3n2)n1 1151712158 XSYRGUJJFKWUBG-UHFFFAOYSA-N 284.323 0.973 0 40 CCAB O=C(O)[C@]1(NS(=O)(=O)/C=C/c2ccccc2)CCOC1 85855034 TTXFFNQLVBCEAL-PPGNKHEKSA-N 297.332 0.820 0 40 CCAB Cc1noc(C)c1NS(=O)(=O)c1cn(C)cn1 84025647 MSVMXADTWXLPFQ-UHFFFAOYSA-N 256.287 0.826 0 40 CCAB CC(C)NC(=O)CCc1ccc(S(N)(=O)=O)cc1 88318025 FLCMVEOOOKACMD-UHFFFAOYSA-N 270.354 0.791 0 40 CCAB COc1ccccc1CC(=O)N1CCOC[C@H]1C(=O)O 88374669 DGJOAXYGLXXWIR-NSHDSACASA-N 279.292 0.550 0 40 CCAB CC(C)(Br)C(=O)NCCCC[C@H](N)C(=O)O 1570009216 FWNSRIKHNXJAPQ-ZETCQYMHSA-N 295.177 0.858 0 40 CCAB COc1ccc2c(c1)NC1(CCNCC1)NS2(=O)=O 12118151 JWZOJBUGPOGDJF-UHFFFAOYSA-N 283.353 0.479 0 40 CCAB Clc1cccc(-c2nnn(-c3ccc4nnnn4n3)n2)c1 12804681 CPTPOWISCNKURN-UHFFFAOYSA-N 299.685 0.815 0 40 CCAB CCc1nc2n(n1)[C@@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2 17023169 JWHOVMXFTRWHSI-DTWKUNHWSA-N 293.327 0.019 0 40 CCAB COC[C@@H](C)NC(=O)c1c(O)nc2c(C)cccn2c1=O 9830118 MHTDTVAAKOXIFK-SECBINFHSA-N 291.307 0.473 0 40 CCAB O=C(CC1CC1)NCCOCCN1C(=O)CCC1=O 575618538 BLPSTAVAZMMKDR-UHFFFAOYSA-N 268.313 0.068 0 40 CCAB O=C(O)CSc1cc(N2CCOCC2)ncn1 226100278 FPSOARFPIDRTHE-UHFFFAOYSA-N 255.299 0.490 0 40 CCAB CN1C[C@@H](C(=O)NCc2cccc(C(=O)O)c2)CC1=O 37716630 SWMZWPWHDMRSBD-NSHDSACASA-N 276.292 0.479 0 40 CCAB CN1CCN(C(=O)c2c[nH]c3ccccc3c2=O)CC1 70286502 MJYFKZWKNVRTBN-UHFFFAOYSA-N 271.320 0.916 0 40 CCAB Cc1ccc([C@H](O)CNC(=O)C(=O)NCC(F)(F)F)o1 49522127 BLIVOQRPTHIVII-SSDOTTSWSA-N 294.229 0.416 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(F)cc1F 87283713 KTDOKNSCMBRPLP-NSHDSACASA-N 268.263 0.984 0 40 CCAB O=C(O)c1ccc(C(=O)N[C@@H]2CCCNC2=O)cc1 50392707 IAFDQEHMNPFNPL-SNVBAGLBSA-N 262.265 0.393 0 40 CCAB NNc1ccc(S(=O)(=O)Nc2ccccn2)cn1 20282926 ISHOIIZDYCEMMT-UHFFFAOYSA-N 265.298 0.563 0 40 CCAB Cc1csc(=O)n1CCC(=O)N[C@@H]1CCCCNC1=O 40521824 PIDHMXXCHCWJOW-SNVBAGLBSA-N 297.380 0.393 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2ccc[nH]c2=O)CC1 21894692 OMKKSDSQPOUPBZ-UHFFFAOYSA-N 279.296 0.289 0 40 CCAB O=C(O)[C@@H]1CC2(OCCO2)[C@@H]2CC[C@@H]3C[C@]12C(=O)O3 392761 IJRZBQUJTVNAGY-SREGZZRCSA-N 268.265 0.546 0 40 CCAB COC(=O)c1ccc(C(=O)NCCCC(N)=O)cc1 42928058 REIFXZUTQPJCLK-UHFFFAOYSA-N 264.281 0.469 0 40 CCAB C[C@@H]1CN(C(=O)CCOC[C@@H]2CCCO2)C[C@H]1N(C)C 78895330 NFEUZXFNEOVLES-HZSPNIEDSA-N 284.400 0.981 0 40 CCAB CC(C)C[C@@H](NC(=O)NC[C@H]1CCCO1)C(=O)O 6049594 VBQDUNIKGJHQRA-NXEZZACHSA-N 258.318 0.964 0 40 CCAB COCCn1nc(C(=O)N[C@H](C)C(C)C)ccc1=O 25316879 CZNAZIYTBCRFFJ-SNVBAGLBSA-N 267.329 0.664 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ccc(F)cc1 8156607 KSUQINJRDRIFIS-ZJUUUORDSA-N 268.244 0.877 0 40 CCAB COCc1nc(C)cc(N[C@@H]2CCC[C@H]2C(N)=O)n1 95415012 HKGCYASDNFRBLI-NXEZZACHSA-N 264.329 0.997 0 40 CCAB O=S(=O)(N1CCOCC1)N(Cc1cccnc1)C1CC1 44896208 TWLMNPXRSCIWFY-UHFFFAOYSA-N 297.380 0.623 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 10214509 CKMYXRQCPZFYPW-UHFFFAOYSA-N 254.311 0.116 0 40 CCAB CCNC(=O)CN(C)S(=O)(=O)c1cccc(F)c1F 58325958 ZJCNPQOAOICQSU-UHFFFAOYSA-N 292.307 0.721 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccccc1O 100352314 JPAZEDWWVPYSIR-BJDJZHNGSA-N 275.260 0.985 0 40 CCAB O=C(NC(=S)N1CCC[C@H](O)C1)c1ccco1 3265476 CSZHUOPHRWOTSF-QMMMGPOBSA-N 254.311 0.751 0 40 CCAB COc1ncccc1CNC(=O)[C@H]1CC(=O)N(C)C1 46199513 PMENEWGIDXWQIM-JTQLQIEISA-N 263.297 0.185 0 40 CCAB CC(C)NC(=O)[C@@H](C)OC(=O)C1=NN(C)C(=O)CC1 57733931 CYUUEMSZBPZFEQ-MRVPVSSYSA-N 269.301 0.051 0 40 CCAB Cn1ncc2c(O)nc(CN3CCOCC3(C)C)nc21 49000561 DYMCZGRKAHNRAL-UHFFFAOYSA-N 277.328 0.680 0 40 CCAB O=C1[C@@H]2CSCN2C(=O)CN1Cc1ccccc1 4083191 NUEYRYTVWQWFAU-NSHDSACASA-N 262.334 0.930 0 40 CCAB biogenic C[C@H](Cn1cccn1)NC(=O)N1CCCN(C)CC1 65415591 YRURDMQKMIKVOM-GFCCVEGCSA-N 265.361 0.619 0 40 CCAB COC(=O)c1nnn(-c2ccc(N(C)C)cc2)c1N 4708207 QRSGBCXICLOROW-UHFFFAOYSA-N 261.285 0.702 0 40 CCAB O=C(NCCNC(=O)c1cnccn1)c1cccc(F)c1 4985274 VNQOSTUHRTXTLT-UHFFFAOYSA-N 288.282 0.776 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)N1CCC[C@@H](C(=O)OCC)C1 15402157 IXFKDHTYCDIYLF-WDEREUQCSA-N 299.371 0.496 0 40 CCAB CCNC(=O)CN1CCC(OC[C@H]2CCCO2)CC1 83690333 VBHIBMHQRBHKTL-CYBMUJFWSA-N 270.373 0.783 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)Cc2ccsc2)CCO1 91293417 ASOBQWPMPDLDIA-SNVBAGLBSA-N 269.322 0.993 0 40 CCAB O=C(CN1CCC[C@H](N2CCCC2)C1)NC[C@@H]1CCCO1 71952618 BIUBMAKKWXACDL-GJZGRUSLSA-N 295.427 0.842 0 40 CCAB CCn1c(S)nnc1[C@H]1CCCN(S(C)(=O)=O)C1 17022469 YUAJRMTTZZDDAD-QMMMGPOBSA-N 290.414 0.726 0 40 CCAB Cc1ccccc1OCC(=O)N[C@@H]1CCC(=O)NC1=O 89753241 YKWOYBHCLBQHSX-SNVBAGLBSA-N 276.292 0.295 0 40 CCAB C[C@H]1CN(S(=O)(=O)NCc2ccccn2)C[C@@H](C)O1 32895330 HMJBDNHAGVJZCG-PHIMTYICSA-N 285.369 0.525 0 40 CCAB COC[C@@H](NC(=O)N1CC(NC(=O)C2CC2)C1)C1CC1 187671952 IBOFRGNZISKNOP-GFCCVEGCSA-N 281.356 0.331 0 40 CCAB CC(=O)N[C@@H](C(=O)NCCNc1ncccn1)C(C)C 32913204 KFVDAXKWENWHKJ-LLVKDONJSA-N 279.344 0.165 0 40 CCAB C/C=C(\C)C(=O)O[C@@H](/C=C/[C@@H](O)[C@@H](C)O)[C@@H]1C=CC(=O)O1 35459211 ZABCZCJKVSSDHF-GJQHCXDKSA-N 296.319 0.644 0 40 CCAB biogenic,in-vitro CC(=O)N(C(C)C)[C@@H]1CCCC[C@@H]1NC(=O)CN 79417393 NFKDNZZYSMNJQR-NWDGAFQWSA-N 255.362 0.629 0 40 CCAB Cc1nccn1CCNC(=O)C(=O)NCc1cccs1 38945972 IRSAGHYNZLJHGJ-UHFFFAOYSA-N 292.364 0.686 0 40 CCAB NC[C@@H]1CCCC[C@@H]1NS(=O)(=O)CCCF 225479068 FVNUIRJBMXXEPM-UWVGGRQHSA-N 252.355 0.783 0 40 CCAB O=S(=O)(Cc1ccon1)N1CCc2cnccc21 84015713 XBIODUUVKZIQHC-UHFFFAOYSA-N 265.294 0.962 0 40 CCAB Cn1cc(C(=O)N2CCN(c3ccccc3F)CC2)nn1 44443155 HXNBQKQLRUVBCT-UHFFFAOYSA-N 289.314 0.917 0 40 CCAB CCOc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)O 41124561 CDMVCVYNHSZILY-UHFFFAOYSA-N 258.255 0.502 0 40 CCAB CC(=O)N1CCN(c2nc3cccnc3n2C)CC1 618256612 UZMRADWITDXRIP-UHFFFAOYSA-N 259.313 0.637 0 40 CCAB CN(C)Cc1nnc2n1CCN(Cc1ccccn1)CC2 96259863 DBNHQXJDTDRUBZ-UHFFFAOYSA-N 286.383 0.793 0 40 CCAB NC(=O)Cc1ccccc1OCc1nnnn1C1CC1 95442492 LCCSQOBVBNIGIY-UHFFFAOYSA-N 273.296 0.615 0 40 CCAB Cn1c(=O)n(C2CCNCC2)c(=O)c2sccc21 96516020 YRGBWXRMEHPGFU-UHFFFAOYSA-N 265.338 0.686 0 40 CCAB Cc1nc(N(C)C)nc2c1COC[C@]21CCN(C)C1 96244444 UZLUMURVRMXMEQ-CQSZACIVSA-N 262.357 0.955 0 40 CCAB OC[C@H]1CSCCNCCSCCNCCS1 95864390 OWGUDDFGUMSSOZ-NSHDSACASA-N 296.527 0.740 0 40 CCAB O=C(C[C@H]1CNCc2ccnn21)NCC1CCOCC1 247855368 KIZHEJYENWUYLO-ZDUSSCGKSA-N 278.356 0.460 0 40 CCAB Cc1nc(O)cc([C@H]2CN(c3ncccn3)CCO2)n1 257311738 UKUMEWHZPIZWDH-LLVKDONJSA-N 273.296 0.859 0 40 CCAB O=C(C1CCOCC1)N1C[C@@H](O)[C@H](N2CCCC2)C1 257236956 HEOSJMYCLJQCLU-CHWSQXEVSA-N 268.357 0.081 0 40 CCAB N[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 604382119 FMWITBQSMWMOPQ-FDYHWXHSSA-N 263.341 0.213 0 40 CCAB biogenic,in-vitro CC(C)(C(=O)O)C(=O)NCc1ccc(-n2cncn2)cc1 569697161 WBYUTMXPGUINAA-UHFFFAOYSA-N 288.307 0.994 0 40 CCAB Cc1cnn(C[C@@H](C)NCCCS(C)(=O)=O)c1 69815232 WSCAASGWBXDJHB-LLVKDONJSA-N 259.375 0.604 0 40 CCAB Cn1cnnc1[C@H]1CCCN(C(=O)CCC(=O)O)C1 37834932 BROLGOAMNLQNIW-VIFPVBQESA-N 266.301 0.386 0 40 CCAB COCCN1CCC(CNC(=O)c2cnns2)CC1 89414482 BOUWVBAOFSFBRF-UHFFFAOYSA-N 284.385 0.626 0 40 CCAB CCOC[C@@H](O)CN1CCCC[C@@H]1CN1CCOCC1 75969064 RVQZKEZYTGZOSQ-CABCVRRESA-N 286.416 0.571 0 40 CCAB CO[C@@H]1CCN(Cc2ccncc2)C[C@H]1CC(N)=O 1615140403 KTPSDYAGFHVXSD-CHWSQXEVSA-N 263.341 0.794 0 40 CCAB NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3 12902714 CWIYNHZABZEEMZ-UHFFFAOYSA-N 287.319 0.987 0 40 CCAB biogenic CCOC(=O)c1cnc(N2CCN(C=O)CC2)nc1C 14607454 YDRMHJBAXJSCTP-UHFFFAOYSA-N 278.312 0.240 0 40 CCAB CCCCN1C(=O)CN(NC(=O)c2cccnc2)C1=O 19502243 ABYYETWIYUOUHU-UHFFFAOYSA-N 276.296 0.791 0 40 CCAB CC(/C=C/[C@]1(O)[C@@]2(C)C[C@@H](O)C[C@@]1(C)C(=O)O2)=C\C(=O)O 514288039 KHSCFCBRFOZSQO-HLMALVGJSA-N 296.319 0.781 0 40 CCAB biogenic,in-vitro COCC(=O)N1CCC[C@H](Oc2cncc(OC)n2)C1 225497266 PLBREEZFOADEAV-JTQLQIEISA-N 281.312 0.501 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)Cc2ccc(C)cn2)[C@@H]1O 643585482 OZBWFQSKRBUKQN-KYOSRNDESA-N 294.351 0.071 0 40 CCAB CCOc1nn(CC)cc1C(=O)NCCN1CCOCC1 22765329 REVZLQGLIXATRU-UHFFFAOYSA-N 296.371 0.364 0 40 CCAB O=C1OCCN1[C@@H]1CCN(c2ncc(F)cn2)C1 853807800 BQGPDZQDOXPRBZ-SECBINFHSA-N 252.249 0.647 0 40 CCAB C[C@H](O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12997083 KHDJPRVRTHAEDC-QMMMGPOBSA-N 272.326 0.256 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)c2cscn2)C1 257234715 GUVOHKUQCSJGEM-LLVKDONJSA-N 255.343 0.282 0 40 CCAB CN1C[C@H]2CN(C(=O)CC3CC3)CC[C@@H]2OCC1=O 2037984391 ZNFUEGOPLVGDCQ-RYUDHWBXSA-N 266.341 0.492 0 40 CCAB C[C@H](O)C(=O)N[C@H](C(=O)O[C@H](C)C(=O)O)c1ccccc1 2060999934 WHYBAOGBAGPFFW-NGZCFLSTSA-N 295.291 0.241 0 40 CCAB COC[C@@H]1CN(C(=O)c2cc[nH]n2)Cc2cn(C)nc21 1146835548 CPTOHJTVEWDWKH-JTQLQIEISA-N 275.312 0.529 0 40 CCAB Cc1cc(C)n(-c2cc(N3C[C@H]4CNC[C@@H]4C3)ncn2)n1 2086861266 NNRVPXHMDAELQG-CHWSQXEVSA-N 284.367 0.935 0 40 CCAB COCC(=O)N1CCC2(CC1)C[C@H](N1CCOCC1)CO2 2055837495 OFIYFIOZJQNVAI-ZDUSSCGKSA-N 298.383 0.115 0 40 CCAB COc1cnc(N2CCC[C@H](NC(=O)C3CC3)C2)nc1 2086868931 COKLMUHUZBIRJB-NSHDSACASA-N 276.340 0.980 0 40 CCAB O=C(CC1CCCC1)NC[C@@]1(OCCO)CCOC1 617717695 LAFUMLIUSSIMBS-AWEZNQCLSA-N 271.357 0.851 0 40 CCAB O=C(O)[C@@H]1CCCN1C(=O)CCn1ccccc1=O 33510515 IULHIHYQOGIQAP-JTQLQIEISA-N 264.281 0.314 0 40 CCAB O=C(Nc1nc[nH]n1)[C@H]1CCCN(C(=O)c2ccoc2)C1 23140696 KYFUPAORRZLPNK-VIFPVBQESA-N 289.295 0.889 0 40 CCAB CN(C(=O)NCCc1ccccn1)[C@@H]1CCS(=O)(=O)C1 42962927 RVZLBVAVHOOPFF-GFCCVEGCSA-N 297.380 0.453 0 40 CCAB CCn1nc2c(cc1=O)CN([C@@H]1C[C@H](C)OC1=O)CC2 78615562 SBIWKYAUNJRBLV-JOYOIKCWSA-N 277.324 0.325 0 40 CCAB O=C1CC[C@@H]2CN(S(=O)(=O)c3ccccc3F)CCN12 43207461 HSGYFSXDMXBWHD-SNVBAGLBSA-N 298.339 0.821 0 40 CCAB Cc1ccc(S(=O)(=O)NC(=O)N[C@@H]2CCC[C@@H]2O)cc1 6214352 WCDMBXBULOOAET-NEPJUHHUSA-N 298.364 0.896 0 40 CCAB O=C(Cn1c(-c2ncccn2)noc1=O)NC1CCCC1 58293077 BKSLLUREEUKYQC-UHFFFAOYSA-N 289.295 0.352 0 40 CCAB CN1C(=O)N[C@@H](c2ccc(O)cc2)C2=C1CNC2=O 36678974 MDSVCDZRQGEVTL-NSHDSACASA-N 259.265 0.472 0 40 CCAB C[C@H]1NC(=O)NC2=C1C(=O)N(CCCCC(=O)O)C2 22115241 RGOJLERKGWQWHU-SSDOTTSWSA-N 267.285 0.039 0 40 CCAB COc1ncccc1C(=O)N1CC[C@@H](C(=O)O)C1 62117758 SFFAGRMLCFXPFB-MRVPVSSYSA-N 250.254 0.637 0 40 CCAB Cc1cc(=O)n2nc(N3CCC[C@H](CO)C3)sc2n1 12818670 MKOADVHVKJFWRK-VIFPVBQESA-N 280.353 0.668 0 40 CCAB C[C@@H]1C[C@H](CNC(=O)NCCN2CCOCC2)CCO1 95457436 VBCACLGMDRYIFC-CHWSQXEVSA-N 285.388 0.433 0 40 CCAB CNC(=O)N1CCCC[C@@H]1CCNS(C)(=O)=O 48646678 FPHBDKMMOWMFMU-SECBINFHSA-N 263.363 0.120 0 40 CCAB O=C(N[C@H]1CCO[C@]2(CCNC2)C1)N1CCCC1 306124604 BUCBRWKBXBYEQS-WCQYABFASA-N 253.346 0.703 0 40 CCAB COC(=O)c1cccc(NC(=O)c2ccc(=O)n(C)n2)c1 9386879 AMRJZOUALIMYRH-UHFFFAOYSA-N 287.275 0.819 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1F 14251911 YQVZCAMEDUKWMJ-LLVKDONJSA-N 298.289 0.828 0 40 CCAB C[C@H]1Cc2ccccc2N1CCS(=O)(=O)CCC(N)=O 7587515 KKSCWQAAQIYIAC-NSHDSACASA-N 296.392 0.728 0 40 CCAB Cn1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 9532099 LVBFRZNJJONGQV-UHFFFAOYSA-N 260.301 0.065 0 40 CCAB Cc1cc(N2CCO[C@@H](Cn3cccn3)C2)n2ncnc2n1 69392075 XZQBHDHWDJCXCX-GFCCVEGCSA-N 299.338 0.535 0 40 CCAB CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1 69485823 BDLSCXOQJSNYLF-UHFFFAOYSA-N 289.379 0.911 0 40 CCAB O=CN1N=C(c2ccncc2)C[C@]1(O)C(F)(F)F 408737623 FBLXIFXIOHZAOC-VIFPVBQESA-N 259.187 0.899 0 40 CCAB Cc1nc(S(=O)(=O)N[C@H]2CCNC[C@H]2C)cn1C 94345656 VDTYMJZPXWTSFJ-SCZZXKLOSA-N 272.374 0.005 0 40 CCAB CNC(=O)NC(C)(C)C(=O)N[C@H]1CCc2nccn2C1 72278718 BFPCOBQRKMTYFQ-VIFPVBQESA-N 279.344 0.022 0 40 CCAB O[C@@H](COc1ccc(F)cc1)CN1CCOCC1 26444030 UMBOJHVHJVOETI-GFCCVEGCSA-N 255.289 0.898 0 40 CCAB Cc1ccc(CNCC2(C(N)=O)CCOCC2)o1 86250761 IYGKUZZZXNCIGA-UHFFFAOYSA-N 252.314 0.960 0 40 CCAB Cc1nn(C)c(C)c1/C=C/C(=O)OCCC(N)=O 89505606 OGIBIZRCOCHBEE-SNAWJCMRSA-N 251.286 0.469 0 40 CCAB Cc1cc(NC(=O)CCN2CCN(C)C[C@@H]2C)no1 89605185 KHYBDPJCUYIYSR-JTQLQIEISA-N 266.345 0.948 0 40 CCAB Cc1noc([C@H](C)S(=O)(=O)Cc2nnnn2C2CC2)n1 89718568 DPNMCOAXMBFOAX-LURJTMIESA-N 298.328 0.375 0 40 CCAB CNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988413 CZNUPCRXJUUCRU-LBPRGKRZSA-N 298.364 0.658 0 40 CCAB NC[C@@H]1CCCCN1S(=O)(=O)c1ccccn1 79440620 CVFUWNBKSMQEMN-JTQLQIEISA-N 255.343 0.584 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@H]2c2[nH]ncc2C(N)=O)cn1 72388643 XDFIUIHZRSJFQU-SNVBAGLBSA-N 288.311 0.219 0 40 CCAB Cc1ccnc(C2CN(S(=O)(=O)C(C)C)C2)n1 72383370 BJDZUXSXFGHBMP-UHFFFAOYSA-N 255.343 0.922 0 40 CCAB NC[C@@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccccc1 217977343 NFZQQIGVRFLBCB-ONGXEEELSA-N 255.295 0.262 0 40 CCAB CC(=O)N(C)C[C@@H]1CCCCN1C(=O)[C@@H](N)C(C)C 79417902 SDRROVCJKTTXHJ-STQMWFEESA-N 269.389 0.829 0 40 CCAB COCC(=O)N1CCC(Oc2cnccn2)CC1 72351021 RPRUOKPXHMAXGI-UHFFFAOYSA-N 251.286 0.493 0 40 CCAB C[C@H]1OCC[C@H]1S(=O)(=O)NCCc1ccco1 195574606 HNZRQTUCKDJAQI-MWLCHTKSSA-N 259.327 0.919 0 40 CCAB COC[C@@H]1CN(Cc2cnn(C)c2)Cc2nccn2C1 96187742 HKGKCMQHQZLSFC-CYBMUJFWSA-N 275.356 0.895 0 40 CCAB Cc1nccc(N2CCN(Cc3csnn3)CC2)n1 97376980 DCOLPAWTUDFGNH-UHFFFAOYSA-N 276.369 0.959 0 40 CCAB Cc1nc(CN2CCOC[C@]3(CNCCO3)C2)cs1 96229554 SWOOGQXWCSXYCU-ZDUSSCGKSA-N 283.397 0.642 0 40 CCAB O[C@@H](CN1CCc2ccccc2C1)Cn1cnnc1 96484675 NQEHBTVJKZILNJ-AWEZNQCLSA-N 258.325 0.697 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@@H](O)c1cccc(F)c1 96522005 NRMQEDGOPZKMQH-MNOVXSKESA-N 262.302 0.655 0 40 CCAB O=C(Cc1ccc2c(c1)OCC2)NCCN1CCOCC1 95475410 YCEVAIWVUPFCLL-UHFFFAOYSA-N 290.363 0.612 0 40 CCAB Nc1nccnc1C(=O)N1CCC2(CCCNC2)CC1 96268232 BNRIIIPNFVZGAU-UHFFFAOYSA-N 275.356 0.665 0 40 CCAB O=C(c1cccnn1)N1CC[C@H](O)[C@]2(CCCO2)C1 257298752 RNDPTSMQLSDVMD-AAEUAGOBSA-N 263.297 0.233 0 40 CCAB CO[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC1=O 255188027 IISHSLYEFMDEEH-LBPRGKRZSA-N 269.322 0.583 0 40 CCAB CN1CCNC[C@H]1C(=O)NCCOc1cccc(F)c1 257287333 PPMXRGZGXAACAS-ZDUSSCGKSA-N 281.331 0.224 0 40 CCAB CC(C)NC(=O)NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 26935270 FKMWWZBEVLILBO-LLVKDONJSA-N 299.371 0.448 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N[C@H]1CCCCNC1=O 40521945 IMIBOCIVNPAUFR-LBPRGKRZSA-N 278.356 0.364 0 40 CCAB CC(C)CNC(=O)c1cnc2n(c1=O)CCS2 4089001 UXSJARWIAOJNAO-UHFFFAOYSA-N 253.327 0.735 0 40 CCAB CCn1c(CNC(=O)N2CCOCC2)nnc1SC 5001660 SDPXIDJRYHYGFY-UHFFFAOYSA-N 285.373 0.562 0 40 CCAB COC(=O)[C@H]1C[C@]2(C)C[C@@](C)(C[C@@H](C(=O)OC)C2=O)C1=O 18256346 JVFSSAWZIPKBLE-WUEYEGCSSA-N 296.319 0.913 0 40 CCAB CC(C)C(=O)NC(=S)N1CCC(C(=O)O)CC1 226346198 COGSRXCDRHZDRD-UHFFFAOYSA-N 258.343 0.840 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2cnc3ccccc3c2)CCO1 607854157 WTYPUDGVWXTSPW-INIZCTEOSA-N 299.330 0.951 0 40 CCAB CNCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 40414497 UBTMZNUHFYBTEU-UHFFFAOYSA-N 274.324 0.642 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)c1ccoc1 245171712 XRATVSUATWVSPA-UHFFFAOYSA-N 259.225 0.353 0 40 CCAB COC[C@@H]1CN(C)CCN(c2ncnc3[nH]cnc23)C1 2037844617 ZKUHQTXHVDLIHD-SNVBAGLBSA-N 276.344 0.367 0 40 CCAB Cn1cnc(C(=O)N2CC[C@@H](O)[C@@H]2Cc2cccnc2)n1 1565542047 GFWWLZXGSHBFDG-NWDGAFQWSA-N 287.323 0.028 0 40 CCAB Cc1ccc(F)cc1S(=O)(=O)N1CC[C@H](N)C1 50241805 BFVROMVOJVWRSN-JTQLQIEISA-N 258.318 0.856 0 40 CCAB O=C(C1CC1)N1CCN(c2cn[nH]c(=O)c2Cl)CC1 30763668 YANXDNKUVUXFHZ-UHFFFAOYSA-N 282.731 0.482 0 40 CCAB CC(C)OCCCNS(=O)(=O)c1cnn(C)c1 40527992 CLHXHBBWNGKIOJ-UHFFFAOYSA-N 261.347 0.514 0 40 CCAB CC(C)C[C@]1(C)NC(=O)N(CC(=O)N2CCOCC2)C1=O 41096817 VRBOYRQGQLTPLM-AWEZNQCLSA-N 297.355 0.202 0 40 CCAB O=C(CSc1ccncc1)N1CCOC[C@H](O)C1 77388478 WACZKFUEUHPWTK-SNVBAGLBSA-N 268.338 0.393 0 40 CCAB OCCC[C@@H](O)CCC(O)CC[C@H](O)CCCO 1561475 AUJRATLNOKRMKI-VXGBXAGGSA-N 264.362 0.175 0 40 CCAB COC(=O)[C@H]1C[C@]2(C)C[C@](C)(C[C@@H](C(=O)OC)C2=O)C1=O 104098436 JVFSSAWZIPKBLE-XRQRDNCTSA-N 296.319 0.913 0 40 CCAB Cc1cc(NC(=O)NC[C@H](O)COCC2CC2)no1 58169214 FVXTXPUJSUITLR-JTQLQIEISA-N 269.301 0.892 0 40 CCAB Cc1cc(C(=O)N2CCO[C@@H](C)C2)ccc1-n1cnnn1 44913305 REXVWCGYUBLVQC-NSHDSACASA-N 287.323 0.832 0 40 CCAB C[C@@H]1COCCN1S(=O)(=O)N1CCCCCC1 44914377 QZNZHYVHUVZNFL-LLVKDONJSA-N 262.375 0.828 0 40 CCAB O=C(CNCc1ccccc1)NCCCN1CCCC1=O 58444878 GKVUFETVUIVOJC-UHFFFAOYSA-N 289.379 0.905 0 40 CCAB COC(=O)[C@@H](O)CNC(=O)Nc1ccc(C(C)=O)cc1 95452916 IJQPBBJVWYISAU-NSHDSACASA-N 280.280 0.545 0 40 CCAB COCCNc1ccc2nnc(CCCC(=O)O)n2n1 95472976 OQMIZBZJMFKCPU-UHFFFAOYSA-N 279.300 0.590 0 40 CCAB COCCN1C[C@H](C(=O)NCc2nc(C)cs2)CC1=O 45308814 HCZNJQZAEXBOJC-SNVBAGLBSA-N 297.380 0.563 0 40 CCAB O=C(NCC(=O)N1CCC[C@H]1C(=O)O)c1cccs1 36974264 TUEHINKUBVVKLN-QMMMGPOBSA-N 282.321 0.554 0 40 CCAB NS(=O)(=O)c1ccc(Cl)c(C(=O)NC2CC2)c1 29647705 DHHUTDOFUSYVQR-UHFFFAOYSA-N 274.729 0.880 0 40 CCAB COc1cccc(OCCNC(=O)c2ccc(O)nn2)c1 29879649 NDXVXLMYRZBWEU-UHFFFAOYSA-N 289.291 1.000 0 40 CCAB O=C(Cn1nnc2ccccc21)NC[C@@H]1CCCO1 28224689 DEKUHFQOGBYDGI-JTQLQIEISA-N 260.297 0.727 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCN[C@H](C)C1 84610111 JWCKFYXXDPXKRD-SSDOTTSWSA-N 258.347 0.009 0 40 CCAB CCn1ccc(CN(C)C(=O)c2c(C(=O)O)cnn2C)n1 12357944 VJOCSGKEAYGIBZ-UHFFFAOYSA-N 291.311 0.607 0 40 CCAB O=C(NCCS(=O)(=O)c1ccccc1)C1CC1 47386012 MZXXWROQYSKNLT-UHFFFAOYSA-N 253.323 0.987 0 40 CCAB CCCn1c(S[C@@H]2C[C@H](C)OC2=O)n[nH]c1=O 12774586 SSBZGGCDZOMQNH-NKWVEPMBSA-N 257.315 0.778 0 40 CCAB Cc1nccc(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)n1 48326219 LFPLIBXZBAINTO-QWRGUYRKSA-N 278.356 0.624 0 40 CCAB C[C@@H]1CCCN(CCNC(=O)c2cccc(=O)n2C)C1 95441083 PODCCUHILFWNBO-GFCCVEGCSA-N 277.368 0.847 0 40 CCAB CCn1c(O)c(C(=O)NCCCO)c(=O)c2ccccc21 13116819 RFUNXAPJYLTAEX-UHFFFAOYSA-N 290.319 0.839 0 40 CCAB O=C(NCCCOCc1ccco1)NCCOCCO 95450333 MIFLECYEIPOUIR-UHFFFAOYSA-N 286.328 0.494 0 40 CCAB O=C(NCCN1CCOCC1)N1CCCC[C@@H]1CCO 95461047 APJJOCJGLZSSIE-CYBMUJFWSA-N 285.388 0.265 0 40 CCAB O=C(NCCN1CCNCC1)c1ccc2c(c1)OCO2 19680796 GBHHNIUWVXEDJD-UHFFFAOYSA-N 277.324 0.050 0 40 CCAB CNC(=O)NC(=O)CCN1CCN(c2ccccc2)CC1 29922504 CWTAKGPLAYGPHB-UHFFFAOYSA-N 290.367 0.654 0 40 CCAB CC(=O)N1CCN(C[C@H](O)COC2CCCCC2)CC1 19878550 LIOFUQLYXVNJFT-AWEZNQCLSA-N 284.400 0.861 0 40 CCAB CN(C)CCNC(=O)[C@@H]1CCCN(c2ncccn2)C1 9531272 JKQCMYDLXXLRBG-GFCCVEGCSA-N 277.372 0.371 0 40 CCAB O=C(O)CCCCNC(=O)c1ccc2[nH]nnc2c1 70199765 GNVDXPHEPITNEX-UHFFFAOYSA-N 262.269 0.943 0 40 CCAB in-vitro C[C@H]1C[C@@H](C)CN(S(=O)(=O)N[C@@H]2CCC(=O)NC2)C1 70161795 GAOLJABOEKFXTO-OUAUKWLOSA-N 289.401 0.077 0 40 CCAB Cc1cnn([C@H](C)[C@@H](C)NC[C@H](O)Cn2cccn2)c1 69558666 NPQYCHNJWLJQMF-MCIONIFRSA-N 277.372 0.988 0 40 CCAB CC[C@H]1CN(CCS(C)(=O)=O)CCN1CCOC 69738070 GNLKJASCAAMCHF-LBPRGKRZSA-N 278.418 0.074 0 40 CCAB CCO[C@H](CC)C(=O)N1CCN(C[C@H](C)O)CC1 69978068 KWOMKUCPIUGCBQ-NWDGAFQWSA-N 258.362 0.327 0 40 CCAB CCNC(=O)CN1C(=O)N[C@](C)(CCC(C)C)C1=O 8885910 VGSXDHOUDAMCLK-CYBMUJFWSA-N 269.345 0.869 0 40 CCAB CCn1cnnc1CNC(=O)N[C@H](C)Cn1cccn1 89310116 DYFHSCJELNYNJL-SNVBAGLBSA-N 277.332 0.382 0 40 CCAB Cc1nnc2n1C[C@@H](NC(=O)COC1CCCC1)CC2 97198774 PTJYUKXIKINVCZ-NSHDSACASA-N 278.356 0.977 0 40 CCAB Cn1ccc(C(=O)N2CC[C@]3(CCn4ccnc43)C2)n1 306142735 XHVQLPHAYGZUQG-CQSZACIVSA-N 271.324 0.804 0 40 CCAB CC(C)c1noc(CCC(=O)N2CCN(CCO)CC2)n1 75572393 BAWBYGYDPTTZNR-UHFFFAOYSA-N 296.371 0.262 0 40 CCAB CN1CCC[C@H]1C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 75603837 ZHPGYPKZLMATAX-KBPBESRZSA-N 297.443 0.632 0 40 CCAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(C=O)CC1 408703256 PKLJTRNUTLWEIU-NSHDSACASA-N 280.299 0.894 0 40 CCAB COCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21 36294495 JPKSUJCKGWHWND-UHFFFAOYSA-N 287.275 0.994 0 40 CCAB O=C(O)[C@H]1CCCN(c2cc(-n3ccnc3)ncn2)C1 70631695 XFVCXZAJRYOAEF-JTQLQIEISA-N 273.296 0.963 0 40 CCAB O=C(Cn1nc2ncccn2c1=O)Nc1ccccc1F 39702360 KFJIRDRDLUNAIZ-UHFFFAOYSA-N 287.254 0.669 0 40 CCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC=O 217399846 XCXKQTUYOLKSPR-SNVBAGLBSA-N 271.342 0.106 0 40 CCAB C[C@@H]1CCCN(C(=O)[C@H]2CSCCC(=O)N2)C1 75171057 ZTSYJJSRSLVEHN-NXEZZACHSA-N 256.371 0.867 0 40 CCAB COc1ccc([C@@H](N)[C@@](C)(C(N)=O)C(=O)O)cc1OC 71613722 HCQZADCBLHCTML-MFKMUULPSA-N 282.296 0.280 0 40 CCAB O=C(NCCC1=CN=C(O)N[C@@H]1O)NC1CCCCC1 225222713 YUMIXUCBLUGPOR-LLVKDONJSA-N 282.344 0.728 0 40 CCAB C[C@H](Cn1cccn1)N[C@H](C)C(=O)N1CCOCC1 47944477 RWRDUVJIDOEWJO-VXGBXAGGSA-N 266.345 0.109 0 40 CCAB Cc1nnnn1-c1cccc(NC(=O)C(=O)NC(C)C)c1 40285793 ANWOQINWUBICEI-UHFFFAOYSA-N 288.311 0.434 0 40 CCAB CN(Cc1ccccc1Cl)[C@H]1CS(=O)(=O)C[C@@H]1O 42210307 UKVDFIWLZCWQAA-RYUDHWBXSA-N 289.784 0.930 0 40 CCAB NCCn1ccn(Cc2ccc(F)cc2)c(=O)c1=O 96517321 SXFYGHVGBZVVOR-UHFFFAOYSA-N 263.272 0.156 0 40 CCAB O=C1C[C@H]2[C@@H](CCN2Cc2ccccn2)N1CCO 96245868 UFOFWZPYYNFKBK-OLZOCXBDSA-N 261.325 0.249 0 40 CCAB Cn1cccc1C(=O)N[C@@H]1CN(CC2CC2)[C@@H]2COC[C@H]12 96185134 ZZUIQPAGFCXFFC-UMVBOHGHSA-N 289.379 0.864 0 40 CCAB Cc1nnn2c1COC[C@@H](CNC(=O)c1ccoc1)C2 96199321 MDQNSHNBIARYMW-JTQLQIEISA-N 276.296 0.756 0 40 CCAB Cn1cc(-c2cncc(C(=O)N[C@@H]3CCCNC3=O)c2)cn1 257240373 HTDIKIGAIQCTQA-CYBMUJFWSA-N 299.334 0.491 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1ccc(F)cc1 257307648 SZQQPNIMBFBXLQ-LBPRGKRZSA-N 279.315 0.328 0 40 CCAB CN(C)CCNC(=O)c1cccnc1-c1cncn1C 257253229 JYBJAUYQFVKNTA-UHFFFAOYSA-N 273.340 0.774 0 40 CCAB CCOc1ccc(CNC(=O)C(=O)NCCCOC)cc1 298080759 CLALKJCBCHIPAT-UHFFFAOYSA-N 294.351 0.854 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCc2ncncc2C1 96122851 WQYNCCIZZCMUOP-UHFFFAOYSA-N 294.336 0.828 0 40 CCAB Cc1cc(CN2Cc3ncn(C)c3C[C@@H]2CO)n(C)n1 585094913 UCSHLMUBZVLZQT-GFCCVEGCSA-N 275.356 0.381 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)SC)CC1 71881936 CAPYIEPRCCSHBQ-RYUDHWBXSA-N 290.429 0.280 0 40 CCAB CN(CC(=O)N[C@H]1CCCCNC1=O)C1CCCC1 46054734 PHEJGQJPINXQLA-LBPRGKRZSA-N 267.373 0.646 0 40 CCAB CC(C)N(CCCNC(=O)C1CC1)S(C)(=O)=O 47043453 PGQVXVGEHAYVIU-UHFFFAOYSA-N 262.375 0.573 0 40 CCAB O=C(NC1CCN(c2cnsn2)CC1)[C@H]1CCCO1 1565521935 JAUPJBDQTJNZBD-SNVBAGLBSA-N 282.369 0.802 0 40 CCAB CN(C[C@@H]1CCCN(S(C)(=O)=O)C1)c1cnn(C)c1 85822421 PINOCIBRLVUGID-NSHDSACASA-N 286.401 0.528 0 40 CCAB COc1ccccc1NC(=O)N1C[C@H](O)C[C@H]1CO 89481751 XYDAXLGDXLJUMM-VHSXEESVSA-N 266.297 0.655 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)OCCO2 5120668 NOBWVRVBQLDWPY-SECBINFHSA-N 287.337 0.771 0 40 CCAB COc1ccc(CNC(=O)C(=O)N2CCCC2)cc1 5513728 YQDAQTFRKJDWAW-UHFFFAOYSA-N 262.309 0.934 0 40 CCAB Cc1nc(C)n(CCNC(=O)c2c(C)nn3cccnc23)n1 12183372 AEAHYBPXOYOKDD-UHFFFAOYSA-N 299.338 0.676 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@H](Oc2cc(C)oc(=O)c2)C1 206966950 VSEQVVOFPOAEOQ-LLVKDONJSA-N 294.307 0.064 0 40 CCAB NC(=O)c1ccsc1NC(=O)Cn1ccnc1 10809457 BNRBMGLDKGJSKX-UHFFFAOYSA-N 250.283 0.682 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)Cc2cccnc2)C1 257341183 ZJDOMCFPUYZFKU-CQSZACIVSA-N 263.341 0.149 0 40 CCAB Cc1ccnc(N2CCN(Cc3nncn3C)CC2)n1 2087122258 YXKCUCRZMABYPA-UHFFFAOYSA-N 273.344 0.236 0 40 CCAB CCc1nccn1CC1CN([C@H]2CCCNC2=O)C1 1848989653 AZKQDGJPVYOOSW-LBPRGKRZSA-N 262.357 0.656 0 40 CCAB CCOC(=O)c1c[nH]c2c(C(=O)OCC)cnn2c1=O 100121417 IHIGEAGNTNXSLZ-UHFFFAOYSA-N 279.252 0.376 0 40 CCAB CCNC(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F 40541471 HGZNDHXXDSUPEC-SNVBAGLBSA-N 294.277 0.879 0 40 CCAB COC(=O)C1CCN(C(=O)n2cc[n+](C)c2)CC1 32628685 HUCHFHCQAODNPN-UHFFFAOYSA-N 252.294 0.166 0 40 CCAB in-vitro C[C@H](Sc1nnnn1C(C)(C)C)C(=O)N(C)C 52588236 YVSLDBFUDPIFTH-ZETCQYMHSA-N 257.363 0.997 0 40 CCAB Cc1cnc(C(=O)NCCNc2ncccn2)cn1 32931394 CFJFOBLTRIKVIY-UHFFFAOYSA-N 258.285 0.417 0 40 CCAB CC(=O)NCCNC(=O)c1cc(Br)c[nH]1 22758644 KOWDJWRMTUTVJI-UHFFFAOYSA-N 274.118 0.643 0 40 CCAB COC(=O)c1cccc(CS(=O)(=O)N(C)C)c1 78594631 JTGJQTNUUNHOAB-UHFFFAOYSA-N 257.311 0.865 0 40 CCAB CC[C@@H](CCO)CNc1nn2c(=O)ccnc2s1 79075296 BGVJAFWYCYPIRT-QMMMGPOBSA-N 268.342 0.972 0 40 CCAB Cc1ccc(-c2cnc3c(n2)c(=O)[nH]c(=O)n3C)cc1 1564194 MWJNCDZZOLHMNU-UHFFFAOYSA-N 268.276 0.992 0 40 CCAB COC(=O)[C@@H](CCSC)NC(=O)C(F)(F)F 2169464 GRAAOQUKOGOXJR-RXMQYKEDSA-N 259.249 0.960 0 40 CCAB N[C@@H]1CCN(C2=NS(=O)(=O)c3ccccc32)C1 50244107 XCDGYCFPKVSACY-MRVPVSSYSA-N 251.311 0.169 0 40 CCAB Cc1ccc(OCC(=O)N[C@H]2CCCNC2=O)cc1 58225936 ABZMQUBPGMFTHU-LBPRGKRZSA-N 262.309 0.769 0 40 CCAB CS(=O)(=O)Cc1nnnn1Cc1ccccc1 44938221 KTBHKOUSLCZELU-UHFFFAOYSA-N 252.299 0.266 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2N1C 107196835 SJCHABGUZNZOJG-UTUOFQBUSA-N 293.392 0.639 0 40 CCAB Cc1nc(S(=O)(=O)CC(N)=O)n(CC(C)C)c1C 47961427 CSDRSPZZWPEGBZ-UHFFFAOYSA-N 273.358 0.415 0 40 CCAB CCOC(=O)C1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100910875 LAXAYRLYGGRLHS-UWVGGRQHSA-N 259.261 0.985 0 40 CCAB CCN(C(=O)COC(=O)CNC(C)=O)c1ccccc1 3272895 DCZATSLINRQZMZ-UHFFFAOYSA-N 278.308 0.719 0 40 CCAB CC[C@H](C)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OC)[C@H]3C1=O 4061956 KFBGPCSVPAMFAN-FPFACLPRSA-N 265.309 0.740 0 40 CCAB aggregator,biogenic CCOC(=O)CN(CC(=O)N1CCO[C@H](C)C1)C1CC1 49573395 QBONETUWZRJJQH-LLVKDONJSA-N 284.356 0.261 0 40 CCAB CN(C)[C@H](CNC(=O)C(=O)Nc1ccn[nH]1)c1ccco1 49550629 BHCNHQSAQADGOA-SECBINFHSA-N 291.311 0.360 0 40 CCAB CC[C@@H]1CO[C@H](C)CN1C(=O)C(=O)Nc1cc(C)on1 96998652 MAPXIEUENLUIKL-NXEZZACHSA-N 281.312 0.947 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N(C)Cc1cnn(C)c1C 6527363 DTOVNCVSFRNHED-UHFFFAOYSA-N 297.384 0.591 0 40 CCAB NC(=O)NC(=O)CCn1ccnc1-c1ccccn1 97021521 SPBGMAGCKVZLNV-UHFFFAOYSA-N 259.269 0.530 0 40 CCAB CC(C)CCc1noc(Cn2nc(C(N)=O)ccc2=O)n1 71803670 MCFWCCOBTMGNTL-UHFFFAOYSA-N 291.311 0.362 0 40 CCAB Cc1ccc(C(=O)N2CCO[C@H](CC(=O)O)C2)n1C 91293058 OASKYIZIXJYDDI-SNVBAGLBSA-N 266.297 0.649 0 40 CCAB COc1ccc(S(=O)(=O)N2CC(CO)C2)cc1OC 91487920 RCSOYBNXJKIWIV-UHFFFAOYSA-N 287.337 0.317 0 40 CCAB CN(C)CC1CCN(CCC(=O)N2CCOCC2)CC1 69444412 YWSPHVSQJGSIGA-UHFFFAOYSA-N 283.416 0.509 0 40 CCAB Cc1cc(CC(=O)N2CCC[C@@H](C(=O)O)C2)no1 82245553 DZOGHCHMVLXJIA-SECBINFHSA-N 252.270 0.849 0 40 CCAB CS(=O)(=O)N[C@H]1CC(=O)N(c2ccccc2Cl)C1 69770599 NAFAHFTWMQSYRT-QMMMGPOBSA-N 288.756 0.995 0 40 CCAB CN(Cc1cc(=O)n(C)c(=O)n1C)C1CCCCC1 8748691 PDGUPTQJXNWYTF-UHFFFAOYSA-N 265.357 0.849 0 40 CCAB CCC[C@@H]1C(=O)NCCN1C(=O)c1cncc(F)c1 97230412 JYAKZEFTAFHPCH-LLVKDONJSA-N 265.288 0.961 0 40 CCAB C[C@@H](N)CCC(=O)NCc1ccc(-c2nnn[nH]2)cc1 95225013 ABAAXZUZHWCNSZ-SECBINFHSA-N 274.328 0.610 0 40 CCAB Cn1ccc(NC(=O)C(=O)N2CC[C@H](c3ccco3)C2)n1 95399155 BJCDPXPDQKEIJH-JTQLQIEISA-N 288.307 0.968 0 40 CCAB CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1c[nH]cn1 89949146 OHQDQSNFBKQDAM-JQWIXIFHSA-N 286.401 0.559 0 40 CCAB NNc1nc2ccccc2c(=O)n1CCc1cnc[nH]1 408712847 WRDAYQCXKNFVLH-UHFFFAOYSA-N 270.296 0.648 0 40 CCAB COc1cc2c(=O)ccn(CC(N)=O)c2cc1OC 64873629 UKFNLWDJVLYZLT-UHFFFAOYSA-N 262.265 0.504 0 40 CCAB CC(=O)N1Cc2cncn2[C@H](C(=O)NC2CC(F)(F)C2)C1 306138368 RVXYTYCBDHVJDJ-NSHDSACASA-N 298.293 0.700 0 40 CCAB C[C@]1(C(N)=O)CN(C(=O)CCOc2ccccc2)CCO1 72379897 BEJZYKZYRLENFW-OAHLLOKOSA-N 292.335 0.558 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N[C@H](C)c1ccccc1 38488396 USVLWSKSSBUVKP-SECBINFHSA-N 287.319 0.792 0 40 CCAB CN1C(=O)NC2(CCN(C(=O)c3cccnc3)CC2)C1=O 72351037 RLGBPUUGGKKPFZ-UHFFFAOYSA-N 288.307 0.238 0 40 CCAB Cc1ccc(NCCN2CCC[C@@H](CO)C2)nn1 32576403 KOWSPYSJMBUBLY-GFCCVEGCSA-N 250.346 0.901 0 40 CCAB CCC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1 217355367 BFJDGZCXRIEGQI-VIFPVBQESA-N 271.342 0.900 0 40 CCAB O=C(CC1(Cn2cnnn2)CCCCC1)Nc1ncn[nH]1 79478852 OOJUPFYYSOGEPL-UHFFFAOYSA-N 290.331 0.771 0 40 CCAB CC[Sn]1(CC)OS(=O)(=O)O1 196000176 LLPJDKRYOSSXKY-UHFFFAOYSA-L 272.898 0.760 0 40 CCAB N[C@@H](CCC[C@H](N)C(=O)c1ccccc1)C(=O)O 82042142 VKWZAYTYTKGHJY-QWRGUYRKSA-N 250.298 0.779 0 40 CCAB Cc1nnnn1CC(=O)N[C@@H](C)c1cccs1 96467723 NMYMAAHXMAUZLL-ZETCQYMHSA-N 251.315 0.920 0 40 CCAB CO[C@@H]1CO[C@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 247966959 SNWGUFGPGVQXDK-DMDPSCGWSA-N 255.314 0.572 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)CN 242574969 NMRBBKOHHVRJPC-GMTAPVOTSA-N 274.773 0.507 0 40 CCAB Cn1ccc(CN2CCC3(CC2)OCCC[C@@H]3O)n1 257341467 ZKLUNAHKACWKDT-ZDUSSCGKSA-N 265.357 0.926 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(Cc2c[nH]cn2)C1 257316350 VFENRTOQLIPQNS-SECBINFHSA-N 295.368 0.526 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)/C=C/c2cccnc2)C1 257259117 KWXCIJUXFBCRQP-LLYBFZRZSA-N 275.352 0.620 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@H]2CCCS2)C1 252499581 SBOVSSRGKUWMHX-NXEZZACHSA-N 292.426 0.711 0 40 CCAB C[C@@H](c1ccccn1)N1CCO[C@H](CN(C)CC(N)=O)C1 282104033 PKHXXSVEZWCKGJ-QWHCGFSZSA-N 292.383 0.261 0 40 CCAB O=C1[C@@H]2CSCN2C(=O)N1c1ccn(CCF)n1 927262635 DMQDOSSIXWSVKY-ZETCQYMHSA-N 270.289 0.694 0 40 CCAB NS(=O)(=O)C[C@H]1CCCN(c2cccc(F)n2)C1 98016031 MZNFNECBRAJENQ-VIFPVBQESA-N 273.333 0.726 0 40 CCAB C[C@H](CNC(=O)CN1CCSC1=O)N1CCCC1 42505124 CFACBJDARUNFID-SNVBAGLBSA-N 271.386 0.756 0 40 CCAB CCOC(=O)CC(=O)N(C)[C@H]1CC[S@@](=N)(=O)C1 725349045 APBCSHSCQUWONH-WNWIJWBNSA-N 262.331 0.217 0 40 CCAB C[C@H](OC(=O)c1cccnc1S[C@H](C)C(N)=O)C(N)=O 5113234 UJEFLQCCULJRRE-NKWVEPMBSA-N 297.336 0.078 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1 11804496 WLABESAFBRLIJN-UHFFFAOYSA-N 293.684 0.401 0 40 CCAB COC(=O)[C@H](C)Sc1nncn1[C@H](C)C(=O)OC 16322486 NEFVUMRZJGBMDO-RQJHMYQMSA-N 273.314 0.666 0 40 CCAB O=c1/c(=C\c2ccc(Br)o2)sc2n1CCN=2 5372430 ANJTWLKJRPJLLK-FNORWQNLSA-N 299.149 0.727 0 40 CCAB Cc1nnc(CN2CCO[C@H](C(=O)N3CCCCC3)C2)o1 1888842539 CNHSNZPVQWVMPO-LBPRGKRZSA-N 294.355 0.591 0 40 CCAB C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN(C)C 6425571 WIUZDLFEDFKPBZ-LBPRGKRZSA-N 293.367 0.979 0 40 CCAB CNC(=O)CNC(=O)c1cc2ccccc2oc1=O 12850957 QOBGUMAJWPJBGE-UHFFFAOYSA-N 260.249 0.269 0 40 CCAB COC[C@]1(C(=O)N2CC[C@H](C)[C@H](OC)C2)CCNC1 261587814 JRANFMRNFMEOTP-SCRDCRAPSA-N 270.373 0.496 0 40 CCAB CC(=O)N1C[C@H]2OCC[C@H]2[C@H](C(=O)NCc2ccco2)C1 2055772917 VRQWCBSEOFZNQF-BFHYXJOUSA-N 292.335 0.779 0 40 CCAB Cn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O 2298070628 ILPCVVPMVLQXAR-UHFFFAOYSA-N 260.228 0.323 0 40 CCAB CCc1cc2c(=O)n(C[C@H](O)CO)c(C)nc2s1 20158576 YRXSSDLMRBMSOD-QMMMGPOBSA-N 268.338 0.682 0 40 CCAB Cc1nn(C)c(C)c1CCC(=O)N[C@@H]1CCCCNC1=O 40521712 HDDUSZLTNDYVQY-CYBMUJFWSA-N 292.383 0.754 0 40 CCAB NC(=O)CCCNC(=O)c1ccc2c(c1)OCO2 40523765 MHUYUCWWFUNJPN-UHFFFAOYSA-N 250.254 0.411 0 40 CCAB Cc1cc2[nH]c(CN3CC[C@H]4CNC[C@H]43)cc(=O)n2n1 102045430 HVJWHZAMUIINPF-CMPLNLGQSA-N 273.340 0.125 0 40 CCAB CCCN1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1 32850947 JQVFPGWFKYQICT-LLVKDONJSA-N 293.419 0.608 0 40 CCAB C[C@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCCC1 42505855 HSHTZOOQACCYQS-SNVBAGLBSA-N 266.345 0.195 0 40 CCAB Cc1ccc(-n2nnnc2NCC2(O)CCOCC2)cc1 77217571 XMOVHGNJKZSTPW-UHFFFAOYSA-N 289.339 0.924 0 40 CCAB Cc1nnc2c(N3CCC[C@]3(C)C(=O)O)nccn12 78814844 IBAYPSWHANEHFU-GFCCVEGCSA-N 261.285 0.876 0 40 CCAB in-vitro CC(C)C[C@@H](N)C(=O)N[C@@H](C(N)=O)c1ccc(O)cc1 1570251 NHLUNNSOUVMTQB-VXGBXAGGSA-N 279.340 0.408 0 40 CCAB CCC(=O)O[C@@H](C)CNC(=O)[C@H](C)OC(=O)CC 1871166 IEWDYQYUJMJRIA-IUCAKERBSA-N 259.302 0.786 0 40 CCAB C[C@H](O)CN1CCN(CCOCC(F)(F)F)C[C@@H]1C 106840982 HQYSIRDSGKCRFQ-QWRGUYRKSA-N 284.322 0.952 0 40 CCAB C[C@H]1C[C@](C)(O)C[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O 4791850 NFDQYBUVHVRNNY-DOKDZLDGSA-N 297.351 0.156 0 40 CCAB O=C(NCCN1CCOCC1)c1cn2ccccc2n1 25355236 IXTREIMPWRQLME-UHFFFAOYSA-N 274.324 0.396 0 40 CCAB COc1ccc(O[C@H](C)C(=O)NCCCO)cc1 35201116 VWFMEDDRUAMASJ-SNVBAGLBSA-N 253.298 0.961 0 40 CCAB Cn1ncc2c(N3CCC4(CC3)OCCO4)ncnc21 26705305 RHSGYPQAYLMLQE-UHFFFAOYSA-N 275.312 0.707 0 40 CCAB COc1ncccc1NC(=O)N[C@H]1CCCNC1=O 58167174 DSTXTJSTSYJMMJ-QMMMGPOBSA-N 264.285 0.490 0 40 CCAB O=C(CCN1C(=O)CCC1=O)Nc1ccccc1O 58407182 JWQUJSJPLSTHCD-UHFFFAOYSA-N 262.265 0.870 0 40 CCAB CNC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 45163849 ZAWNRMNQOWYQFE-JTQLQIEISA-N 288.303 0.821 0 40 CCAB COCCn1nc(C(=O)N2C[C@H](C)OC[C@@H]2C)ccc1=O 45448446 NQSOJUBKAAJHKN-QWRGUYRKSA-N 295.339 0.139 0 40 CCAB Nc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 29342631 WLUIQUZGNPAKRL-SNVBAGLBSA-N 259.265 0.030 0 40 CCAB Cc1nccn1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2)cn1 37005302 FHTLSFBHKNXLKP-NEPJUHHUSA-N 287.323 0.237 0 40 CCAB CCc1nnc(CN2CCN(CC(=O)NC3CC3)CC2)o1 29699732 RVYXTMUXJZJRLO-UHFFFAOYSA-N 293.371 0.028 0 40 CCAB O=C(NCCCn1cccn1)c1nc2ncccn2n1 2808980 MTXFYMMAZZQINV-UHFFFAOYSA-N 271.284 0.141 0 40 CCAB CC(C)(C)OC(=O)NCCN1C(=O)[C@H]2CCCN2C1=O 95445286 IQJTZAWVYDVEGZ-SECBINFHSA-N 283.328 0.938 0 40 CCAB O=C(NC(=O)c1ccccc1)O[C@@H]1CCS(=O)(=O)C1 4452287 DAUJIVOPLSZFAT-SNVBAGLBSA-N 283.305 0.740 0 40 CCAB CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO 5792062 MPOXQBRZHHNMER-XZQMCIKJSA-N 254.326 0.818 0 40 CCAB biogenic,in-vitro O=C(O)c1csc(CNC(=O)[C@@H]2CCOC2)n1 90932550 XZLKIOYKYNYZEH-ZCFIWIBFSA-N 256.283 0.494 0 40 CCAB Nc1nc(S(=O)(=O)Cc2ccc(F)cc2)n[nH]1 8015727 KTBCBQYEPKRGMA-UHFFFAOYSA-N 256.262 0.500 0 40 CCAB Cc1nnc(NC(=O)c2nccnc2C(=O)O)s1 16948403 MYTVGSRGQJEOFH-UHFFFAOYSA-N 265.254 0.587 0 40 CCAB CC(=O)N1Cc2cncn2[C@@H](C(=O)NC2CC(F)(F)C2)C1 306138367 RVXYTYCBDHVJDJ-LLVKDONJSA-N 298.293 0.700 0 40 CCAB CN(C)C(=O)CN(C)C(=O)Cc1ccc(F)cc1 72230660 NFCAJMSAUVHVMJ-UHFFFAOYSA-N 252.289 0.915 0 40 CCAB C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N1CCCCC1 72282370 GQXARVLWXCJMGI-QWHCGFSZSA-N 287.429 0.886 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccccn3)C(=O)[C@@H]12 409276298 PIUYAKKWZBNDBA-ZAZJYDDPSA-N 270.288 0.910 0 40 CCAB C[C@H]1C[C@@H](N2CCn3c(nnc3C3CC3)C2)C(=O)O1 84685990 IMLOENGYJQZLON-WCBMZHEXSA-N 262.313 0.675 0 40 CCAB CN(C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 22273514 HBVIICIUFYRMBI-UHFFFAOYSA-N 274.317 0.680 0 40 CCAB Cn1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)n1 24475232 RKMYIQXDENAHOI-UHFFFAOYSA-N 297.318 0.848 0 40 CCAB Cc1cccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n1 120175299 KLPZAQXFRXNNHN-CYBMUJFWSA-N 295.408 0.699 0 40 CCAB OCCNc1nc(N2CCCCC2)nc2nccnc12 32101829 CHHOLUCXDLGLOQ-UHFFFAOYSA-N 274.328 0.814 0 40 CCAB C[C@H](N)C(=O)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 79409480 HHXSUEKIFZAWHQ-VHSXEESVSA-N 271.361 0.849 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CO 218420237 RMAFVSWNPSFVRM-MXWKQRLJSA-N 275.757 0.540 0 40 CCAB CC(=O)N1CCC[C@@H](c2cc(CCO)n(C)n2)C1 72382179 FFQZYXADASSTIE-LLVKDONJSA-N 251.330 0.681 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2ccccn2)CC1 46448245 MYGVKBSGYLRAJU-UHFFFAOYSA-N 276.340 0.022 0 40 CCAB C[C@H]1CCN(C)CCN[C@@H](C)CCN(C)CCN1 226642422 DJCPHBCQLFTQBT-KBPBESRZSA-N 256.438 0.600 0 40 CCAB CC(C)C(=O)NS(=O)(=O)c1cnn(CC2CC2)c1 195572026 MZVLVSUBMNIYAL-UHFFFAOYSA-N 271.342 0.754 0 40 CCAB COc1ccccc1-n1ccnc(N2CCNCC2)c1=O 96530490 VCEVNUUOUXMYMJ-UHFFFAOYSA-N 286.335 0.651 0 40 CCAB CC[C@@H]1C(=O)N(CC)CCN1S(=O)(=O)C1CC1 335819044 YWTCKAVVIGQHOS-SNVBAGLBSA-N 260.359 0.421 0 40 CCAB CN(C)c1ncnc2c1CCN(C(=O)[C@H]1CCCO1)CC2 96255420 STBJHZWWAHVGJA-CYBMUJFWSA-N 290.367 0.649 0 40 CCAB O=C(CN1C(=O)CC2(CCCC2)C1=O)N=c1[nH]cc[nH]1 96118732 KTSGZPMRHAJLEG-UHFFFAOYSA-N 276.296 0.089 0 40 CCAB CC1(C)CC(=O)N(CC(=O)NCCO)c2ccccc21 96183190 TVIPMVUTSXHKDW-UHFFFAOYSA-N 276.336 0.809 0 40 CCAB CS(=O)(=O)N1CC2(C1)OCC[C@H]2COc1ccccn1 247486693 ACGRMWNADOLKHD-NSHDSACASA-N 298.364 0.511 0 40 CCAB CN1C(=O)COc2cc(NS(=O)(=O)C3CC3)ccc21 252511306 ZXMVRGWIWYSHRU-UHFFFAOYSA-N 282.321 0.946 0 40 CCAB CN1CCN(Cc2ccncc2)C[C@@H](C(=O)N(C)C)C1 257244315 IKTQWLWHFRAPAS-AWEZNQCLSA-N 276.384 0.533 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1O 257247414 IYYKTUJBAPNWKD-CHWSQXEVSA-N 262.309 0.316 0 40 CCAB CCS(=O)(=O)C[C@H](C)N(C)c1ncc(F)cn1 269495238 OVLFPTHLICKSIU-QMMMGPOBSA-N 261.322 0.875 0 40 CCAB COC(=O)[C@H]1[C@H]2CC[C@@H](CN2)N1C(=O)OC(C)(C)C 710676193 HUVFGQSWLQIIKD-IVZWLZJFSA-N 270.329 0.899 0 40 CCAB CCOc1cc(N[C@@H]2C[C@H](C(=O)O)C[C@H]2O)ncn1 662895839 HNNWPFGNSKJPTB-DJLDLDEBSA-N 267.285 0.511 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1nccnc1C 585278404 SNQKBHHUYVEKNE-AWEZNQCLSA-N 292.339 0.282 0 40 CCAB Cn1cnc2c1C[C@H](CO)N(C(=O)c1cccnc1)C2 585094791 MYZRTGHBYCLHGC-LLVKDONJSA-N 272.308 0.375 0 40 CCAB C[C@@H](NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O 37465360 WVEMWMVHVUABTE-SECBINFHSA-N 284.337 0.352 0 40 CCAB CS(=O)(=O)N1CCN(CCCN2CCCCC2)CC1 97100751 RYHSWHVTXYAIES-UHFFFAOYSA-N 289.445 0.440 0 40 CCAB COc1cn(CC(N)=O)c(CN2CCCCC2)cc1=O 8803650 CSPPBIJWAMJXKI-UHFFFAOYSA-N 279.340 0.328 0 40 CCAB O=S(=O)(N[C@@H]1CCCN(C[C@@H]2CCOC2)C1)C1CC1 1889116278 NPRQMFXMGOIURD-NWDGAFQWSA-N 288.413 0.569 0 40 CCAB COC(=O)c1ccccc1NS(=O)(=O)N(C)C 5718157 LGMXDTWSSHHBAQ-UHFFFAOYSA-N 258.299 0.692 0 40 CCAB Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1 5418558 BMZYEQKNCJNHEB-LMOYCYGVSA-N 285.299 0.800 0 40 CCAB CN(C)c1ccc(C(=O)NCCn2ncccc2=O)cc1 11856316 CTQMGRZVZWMCES-UHFFFAOYSA-N 286.335 0.739 0 40 CCAB Cc1cc(N2CC[C@@](F)(C(N)=O)C2)n2nccc2n1 1888842722 CHAOBRHTBCRLIV-LBPRGKRZSA-N 263.276 0.441 0 40 CCAB Cc1nc(N2C[C@H]3C(=O)NC(=O)[C@@H]3C2)c2ccncc2n1 1888913105 KYFBINPQRYAHAY-NXEZZACHSA-N 283.291 0.042 0 40 CCAB O=C(CCNC(=O)c1ccco1)NC[C@@H]1CCCO1 7777844 ZXLKDNZDMOPCHZ-JTQLQIEISA-N 266.297 0.695 0 40 CCAB Cn1cnc(CN2CC[C@H](O)[C@@H](N3CCOCC3)CC2)c1 2037849745 CYIWZKVSCNGEEF-GJZGRUSLSA-N 294.399 0.078 0 40 CCAB COC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ncn(C)n1)C2 1565554042 PXWWHVSLVIRATK-RISCZKNCSA-N 294.355 0.473 0 40 CCAB CC(C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 247964783 HCIRGBSRLDMWIV-DCAQKATOSA-N 256.346 0.977 0 40 CCAB biogenic O=C(O)[C@@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 20255157 OFJSYDVFCQEHRQ-LLVKDONJSA-N 290.385 0.904 0 40 CCAB CCn1ncc([C@@H]2C(C(N)=O)=C(C)Nc3ncnn32)c1C 20607885 LHTHIRPYCOCESE-LLVKDONJSA-N 287.327 0.577 0 40 CCAB O=C1NNc2ccncc2C(=O)NNc2ccncc21 347616 OSJSAIDPNBYJFT-UHFFFAOYSA-N 270.252 0.304 0 40 CCAB CC(C)N1C[C@H](C(=O)NC[C@@H]2CCCO2)CC1=O 52411705 RPYPBYQMFROKCY-MNOVXSKESA-N 254.330 0.539 0 40 CCAB CCn1nnnc1NC(=O)c1ccc(OC)c(OC)c1 514961 NMIMBFSLFZYZJV-UHFFFAOYSA-N 277.284 0.963 0 40 CCAB CN(C)CCN(C)S(=O)(=O)C[C@H]1CCCCO1 72313048 RTVFULOXZFKOHW-LLVKDONJSA-N 264.391 0.379 0 40 CCAB C[C@@H]1CC[C@@H](C(N)=O)CN1c1ncnc2c1cnn2C 42740200 NFBHXWXNMKNEET-RKDXNWHRSA-N 274.328 0.454 0 40 CCAB CC(=O)NSC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 1576319 VSWXFMCAYIIDKI-SSDOTTSWSA-N 278.330 0.749 0 40 CCAB COC(=O)C(C(=O)OC)[C@@H]1CC(=O)OC(C)(C)C1 2046316 AZDVNEFSUUVZCM-SSDOTTSWSA-N 258.270 0.680 0 40 CCAB C[C@H]1CN(C(=O)c2ccccc2-n2cnnn2)CCO1 24991752 IHVWACOANQGUAC-JTQLQIEISA-N 273.296 0.523 0 40 CCAB C[C@@H]1CN(CCCNc2ccc3nnnn3n2)C[C@@H](C)O1 25151846 AAKWZWFWCWSWAI-GHMZBOCLSA-N 291.359 0.431 0 40 CCAB CCOc1ccccc1-n1nnc(C(=O)NC)c1N 4985160 XYHLIXLKPYCQMP-UHFFFAOYSA-N 261.285 0.608 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1[C@@H]2CNC[C@H]1CS(=O)(=O)C2 100558585 IBPAVAZYFVZODY-MYJAWHEDSA-N 290.385 0.144 0 40 CCAB O=C(NCc1ccc(N2CCOCC2)nc1)c1cc[nH]n1 47991231 PLJOTDGQCQNERV-UHFFFAOYSA-N 287.323 0.571 0 40 CCAB Nc1cnn(CCN2C(=O)c3ccccc3C2=O)c1 50614952 NTKZHDHNQWFVBV-UHFFFAOYSA-N 256.265 0.762 0 40 CCAB CN1C[C@H](NC(=O)NCc2ccccc2F)CC1=O 58279383 BZAPTNSPWOGHQP-SNVBAGLBSA-N 265.288 0.856 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@H](C)CN2CCOCC2)n1 44940258 JBHURYTYHYVWNP-GFCCVEGCSA-N 280.372 0.337 0 40 CCAB Cc1cc(N)nc(SCCCNS(C)(=O)=O)n1 58392313 DKAXVFHGIICXIT-UHFFFAOYSA-N 276.387 0.399 0 40 CCAB Cc1ccc(N2C(=O)[C@H]3CN4CCCN4[C@@H]3C2=O)cc1 100639819 HQEMJOVVALKYFM-STQMWFEESA-N 271.320 0.789 0 40 CCAB O=C(CCCNc1ncccn1)NC[C@H]1CCCO1 45857817 VIGFFORIJJZWLT-LLVKDONJSA-N 264.329 0.964 0 40 CCAB CC(C)CN1C[C@@H](C(=O)NCCCn2cccn2)CC1=O 45901204 IYTZAAZJGBRJMO-ZDUSSCGKSA-N 292.383 0.894 0 40 CCAB CC(C)(C)OC(=O)N1CCOC[C@@H]1c1nnn[nH]1 95139639 QQLMQFGGRRFIIA-SSDOTTSWSA-N 255.278 0.508 0 40 CCAB NC(=O)[C@H](NC(=O)[C@@H]1CCCOC1)c1ccc(F)cc1 95944592 IVLCRHUHHGTBEA-ZYHUDNBSSA-N 280.299 0.895 0 40 CCAB Cc1cc(NC(=O)COC(=O)C2=COCCO2)no1 3587838 GWEVTNOBFSLHTQ-UHFFFAOYSA-N 268.225 0.353 0 40 CCAB O=C(Cn1ccc(=O)[nH]c1=O)NCCc1cccc(F)c1 12972207 NINJUTOEZRSXDT-UHFFFAOYSA-N 291.282 0.035 0 40 CCAB CN1CCN(C[C@@H](O)COc2ccc(C(=O)O)cc2)CC1 19590003 YNZWCLBLYHODFQ-CYBMUJFWSA-N 294.351 0.372 0 40 CCAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)NCC[C@@H](C)N)C1 63171138 OENODABRCVVISC-OUAUKWLOSA-N 263.407 0.536 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc(S)nc2)CC1 3888785 YTWZQZFAIKAHFG-UHFFFAOYSA-N 273.383 0.306 0 40 CCAB C[C@H](C(N)=O)N1CCN(Cc2cncs2)CC1 93439748 LRJCGSNZOVESKF-SECBINFHSA-N 254.359 0.135 0 40 CCAB CN(C)S(=O)(=O)N1CCCN1C(=O)OC(C)(C)C 95465329 MCPJCDPVROTHLZ-UHFFFAOYSA-N 279.362 0.651 0 40 CCAB C[C@@H](CNC(=O)N[C@H](C)c1nncn1C)N1CCCC1 65439658 HYUPDYUIBLDFFA-WDEREUQCSA-N 280.376 0.660 0 40 CCAB O=C(Cn1nc(-c2ccco2)oc1=O)NCC(F)(F)F 9446377 JBPFQLJXXKSEQI-UHFFFAOYSA-N 291.185 0.775 0 40 CCAB O=C(NC1CC1)[C@@H]1CC(=O)N(c2nccs2)C1 81106533 ZIWQEZAMTMATTP-SSDOTTSWSA-N 251.311 0.775 0 40 CCAB COC(=O)C12CCC([C@H](O)S(=O)(=O)O)(CC1)CC2 82048753 HMOGWSVDHBKPFR-KPPDAEKUSA-N 278.326 0.706 0 40 CCAB C[C@@H]1C(=O)N(CC(=O)O)CCN1C(=O)OC(C)(C)C 8534307 NZZLOAJFJXIMGK-MRVPVSSYSA-N 272.301 0.539 0 40 CCAB C[C@H](N)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 70415079 BPNJWUJBELVABY-DTWKUNHWSA-N 258.347 0.158 0 40 CCAB COc1ccc(-c2noc(CNS(C)(=O)=O)n2)cn1 83962663 FGILBDPJYSRPCV-UHFFFAOYSA-N 284.297 0.189 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)c2cc(C3CC3)n[nH]2)C1 72170536 IKHJHPZTMBOIEA-AWEZNQCLSA-N 278.356 0.426 0 40 CCAB NC(=O)c1cccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1 97059060 KLSNRFISWBXNKM-MNOVXSKESA-N 276.292 0.769 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)NCc1cc[nH]n1 89969159 JQLBYOSBDYFUPR-SNVBAGLBSA-N 252.318 0.978 0 40 CCAB COc1ccc(CN(C)C(=O)[C@@H]2CNCCO2)cc1F 43709305 XSBDDFFJZIQQFP-ZDUSSCGKSA-N 282.315 0.781 0 40 CCAB O=S(=O)(c1ccccc1)N1CCOC12CCNCC2 34936207 RRODFUOQKINYPW-UHFFFAOYSA-N 282.365 0.787 0 40 CCAB COC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2 32095002 SHLLLFDJSHZVPZ-UHFFFAOYSA-N 288.263 0.206 0 40 CCAB CCCCNc1ncc(CN[C@@H](C(=O)O)[C@@H](C)O)cn1 218767333 DJIJAFKMVXJROD-MWLCHTKSSA-N 282.344 0.612 0 40 CCAB CCOC(=O)NC(=N)S[C@H]1CCS(=O)(=O)C1 217387937 QSXXKJOZDWIXTB-LURJTMIESA-N 266.344 0.588 0 40 CCAB CCOC(=O)[C@]1(CN)C[C@@H]1S(=O)(=O)c1ccccc1 217976072 KOLDXKXKLBOTEC-AAEUAGOBSA-N 283.349 0.741 0 40 CCAB Cc1cc(N2CCO[C@@H](c3ccc(C(N)=O)cn3)C2)ncn1 72388002 MKTNHLHVFFIVGV-CYBMUJFWSA-N 299.334 0.857 0 40 CCAB Cc1nc(NCCN2CCCC2=O)cc([C@@H]2CCNC2)n1 72365321 FEKALMDKLPTUPL-GFCCVEGCSA-N 289.383 0.896 0 40 CCAB Cc1cccc2c1cnn2CCC(=O)NCC(=O)N(C)C 40769022 VQRKNODRQFWVBK-UHFFFAOYSA-N 288.351 0.939 0 40 CCAB Cn1ccnc1S(=O)(=O)N1CCC(CF)CC1 1193583326 YIYOGBWGMYIUMC-UHFFFAOYSA-N 261.322 0.790 0 40 CCAB Cc1csc(N2CCCN(CC(=O)NC(N)=O)CC2)n1 49000802 CTSGPBQQJBDCBJ-UHFFFAOYSA-N 297.384 0.159 0 40 CCAB O=C1COC2(CCNCC2)CN1C[C@@H]1CCCO1 96531528 XERJAKLKQRVGFM-NSHDSACASA-N 254.330 0.146 0 40 CCAB Cn1c(N2CCC[C@@H](C(=O)O)C2)nc2c(c1=O)CCC2 96516825 PPPKPBFSBCVZOH-SECBINFHSA-N 277.324 0.570 0 40 CCAB CS(=O)(=O)N1CCC[C@@]2(C[C@H](n3cnnc3)CO2)C1 96073849 SNWPKEJDJGYXBE-WDEREUQCSA-N 286.357 0.034 0 40 CCAB CCOCC(=O)N1CCC([C@H](C)NC(C)=O)CC1 331071014 SMAYXBWXYFGCOA-JTQLQIEISA-N 256.346 0.786 0 40 CCAB OCCN1CCN(c2nnc(C(F)(F)F)s2)CC1 95836562 OFBFXANHDBYXSC-UHFFFAOYSA-N 282.291 0.671 0 40 CCAB CCCn1ccc(C(=O)N2CC[C@@](O)(CN(C)C)C2)n1 257338942 YZNMGRZVAVGCDH-CQSZACIVSA-N 280.372 0.432 0 40 CCAB CN([C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O)S(C)(=O)=O 257308775 TYBCCVCLBCLJTC-IJLUTSLNSA-N 276.402 0.256 0 40 CCAB C[C@@H]1CC[C@@H](CCC(=O)N2CCC(O)(C(=O)O)CC2)O1 262738100 IYGQNQARWSKTTQ-MNOVXSKESA-N 285.340 0.772 0 40 CCAB COc1nccc(NC(=O)N(CCO)C2CC2)n1 282632574 KMLGBDFSODIXIY-UHFFFAOYSA-N 252.274 0.474 0 40 CCAB O=C(NC1CN(C(=O)Nc2cnns2)C1)C1CCC1 286344434 XGTVRKASGAACEG-UHFFFAOYSA-N 281.341 0.671 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)CC2CC2)Cc2ccnn21 585095149 FWWTYKRAZAUNRW-GFCCVEGCSA-N 276.340 0.703 0 40 CCAB CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1cnco1 585277440 WQLXCKMQRQDJIU-QWRGUYRKSA-N 295.339 0.820 0 40 CCAB C[C@@H](NC(=O)C(=O)Nc1cccnc1)[C@H]1CCCO1 48721756 PZXOAJDDPSAUED-MWLCHTKSSA-N 263.297 0.704 0 40 CCAB Cn1ccnc(N2CCC[C@@H](NC(=O)C3CC3)C2)c1=O 275597142 IAUQJRRCWUMSHX-LLVKDONJSA-N 276.340 0.275 0 40 CCAB Cn1nnnc1CN1CCCc2c(C(=O)O)cccc21 573227475 RAFSTHUBOBPXEO-UHFFFAOYSA-N 273.296 0.861 0 40 CCAB Cc1nnsc1C(=O)NCC(=O)NC(C)(C)C 7449363 TWSCXVLKDMLWAK-UHFFFAOYSA-N 256.331 0.491 0 40 CCAB C[C@@H]1CC(=O)c2cnc(NS(C)(=O)=O)nc2C1 13636338 BSNHKEJXXNQXHY-LURJTMIESA-N 255.299 0.613 0 40 CCAB Cc1c2ccccc2nc(CSC[C@H](O)CO)[n+]1[O-] 17002364 LKIPXLLNVPGCAF-SNVBAGLBSA-N 280.349 0.763 0 40 CCAB Nc1cnn(CC(=O)NCCc2ccccc2F)c1 19746040 QXPGMEBKOOGADX-UHFFFAOYSA-N 262.288 0.963 0 40 CCAB COC(=O)c1cncc([C@@H]2C[C@@H](C(=O)OC)ON2C)c1 247818807 HFYIQESXTHEYPA-QWRGUYRKSA-N 280.280 0.718 0 40 CCAB in-vitro Nc1cc(CC[C@H]2CN(CC(=O)O)CCO2)ccn1 1848353818 SHWRMEBQPBGQLF-NSHDSACASA-N 265.313 0.382 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)nc(C2CC2)n1 1888850343 RTLPMXLJCIVPDF-SNVBAGLBSA-N 295.364 0.579 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CCC2)C1 29207311 FMQGCGRUCLBNJA-JTQLQIEISA-N 260.359 0.327 0 40 CCAB C[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)C[C@@H](C)O1 40474045 MDOUYMZZFJMQNK-DTORHVGOSA-N 253.302 0.230 0 40 CCAB C[C@H](NC(=O)Cn1cnnn1)c1cc(F)ccc1F 40498925 JSXXIAWQFKMIJK-ZETCQYMHSA-N 267.239 0.829 0 40 CCAB Cn1c(=O)c(-c2cc(=O)[nH][nH]2)c(O)c2ccccc21 100925775 OXNOCQWZGSPNSB-UHFFFAOYSA-N 257.249 0.928 0 40 CCAB O=C(NCCN1CCCCCC1=O)c1ccc(O)nn1 32744260 HNABLYQDUQKKAH-UHFFFAOYSA-N 278.312 0.315 0 40 CCAB Cc1csc2nc(-c3cn(C)c(=O)[nH]c3=O)[nH]c(=O)c12 103566481 YBANKDHQCQUJBC-UHFFFAOYSA-N 290.304 0.347 0 40 CCAB O=C(Cn1nnc(-c2cccnc2)n1)NC[C@H]1CCCO1 417051 DACNBCBHORQUJG-LLVKDONJSA-N 288.311 0.030 0 40 CCAB Cn1nccc1C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 78788857 AWMCJHYZFFAAQY-YPMHNXCESA-N 278.356 0.091 0 40 CCAB COC(=O)C(NC(=O)OCc1ccccc1)C(=O)OC 1606067 OXYGSELSDZGDRC-UHFFFAOYSA-N 281.264 0.627 0 40 CCAB COC(=O)c1ccccc1-n1nnnc1CN(C)C 35178169 FGJVPSQDQMVFRM-UHFFFAOYSA-N 261.285 0.511 0 40 CCAB N[C@H](CC(=O)O)c1cnc(N2CCCCC2)nc1 8730925 DKXXHSPIDVBBOH-SNVBAGLBSA-N 250.302 0.941 0 40 CCAB CC(C)N(CC(N)=O)C(=O)c1cc(=O)[nH]c2ccccc12 58075029 GRKLUUXHJQRDIW-UHFFFAOYSA-N 287.319 0.864 0 40 CCAB CN1CCN(C(=O)CC2CCNCC2)C(C)(C)C1=O 94866113 XTCSCLCKINHVBE-UHFFFAOYSA-N 267.373 0.455 0 40 CCAB COC(=O)[C@H]1[C@@H]2[C@H]3C4[C@@H]3[C@@H]([C@H]1C(=O)OC)[C@@H]1[C@H]2C41C 104281383 VUBLRNDLIUQCSP-SQJMKUMDSA-N 262.305 0.953 0 40 CCAB O=C(O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1COCCO1 37430668 SXXOEHLAKADLSK-VXGBXAGGSA-N 279.292 0.214 0 40 CCAB O=C(OCC(=O)N1CCOCC1)c1ccc(O)cc1 3317201 MQWOFGRIAIHDDE-UHFFFAOYSA-N 265.265 0.408 0 40 CCAB COC[C@H](NC(=O)Cn1ncc2ccccc21)C(=O)OC 95465965 OJOCDYQPNIKKNU-NSHDSACASA-N 291.307 0.341 0 40 CCAB Cc1nn(C)c(N(C)C)c1CNCc1cnn(C)c1 65479610 DSVSWJXNOUBNOJ-UHFFFAOYSA-N 262.361 0.818 0 40 CCAB Cc1nccc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)n1 95950856 TVBLLRPVHFGESU-ZIAGYGMSSA-N 290.367 0.456 0 40 CCAB CS(=O)(=O)NCc1ccc(-n2cccn2)cc1 14230605 DLJKCKJNSSDIOR-UHFFFAOYSA-N 251.311 0.922 0 40 CCAB COCc1ccc(C(=O)NC[C@@](C)(O)C(=O)O)cc1 90274943 HUOHXVGYPNCIPG-CYBMUJFWSA-N 267.281 0.398 0 40 CCAB CC(C)N(C)C(=O)[C@H]1CSCN1S(=O)(=O)N(C)C 69350428 LVBLCRLKWQMQLA-SECBINFHSA-N 295.430 0.035 0 40 CCAB CN1C[C@H](NC(=O)c2ccn(-c3ccccc3)n2)CC1=O 69528428 JUOSGRRXCKHWGQ-LLVKDONJSA-N 284.319 0.833 0 40 CCAB CN1C[C@H](C(=O)NCCOC2CCCCC2)CC1=O 95954405 PDEDGIZENBFXEE-LLVKDONJSA-N 268.357 0.930 0 40 CCAB CCOCCN1CCN(c2cc(C)nc(N)n2)C[C@@H]1C 72276342 FULBYKAIDNSUSI-LBPRGKRZSA-N 279.388 0.914 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)c3cc(C)no3)CCO2)n1 89289774 ICJHVMXSWYPWEM-JTQLQIEISA-N 291.311 0.877 0 40 CCAB COc1ccc([C@H]2CC3(C)NC(=O)C2C(=O)N3)c(OC)c1 62001845 MLOLWEZLWOAPTJ-CKQAKLJMSA-N 290.319 0.770 0 40 CCAB biogenic COc1cc(CNCCCC(=O)O)ccc1OCC(N)=O 62717916 QMUKYHAGPSLWFA-UHFFFAOYSA-N 296.323 0.514 0 40 CCAB CCc1ccc(CNC(=O)C(=O)NCCCN(C)C)cc1 408707626 PMZFJJWHZSNNSU-UHFFFAOYSA-N 291.395 0.933 0 40 CCAB COC[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218016832 LDGJLRPBPJMXAJ-SRVKXCTJSA-N 255.339 0.541 0 40 CCAB O=C(NC[C@@H]1CN2CCCC[C@H]2CO1)[C@@H]1CCCN1 215640259 QXWRDCQQJLMKFA-XQQFMLRXSA-N 267.373 0.108 0 40 CCAB O=C(Cc1ccc(-n2cnnn2)cc1)NC[C@@H]1CCCO1 32648002 LEBCXQGOOUXORM-ZDUSSCGKSA-N 287.323 0.500 0 40 CCAB C[C@H]1CN(CC(=O)NC[C@@H](C)n2cncn2)C[C@H](C)O1 72398036 PSDPGBXDKBJBDA-WOPDTQHZSA-N 281.360 0.065 0 40 CCAB O[C@H](CN1CCOCC1)CN(C[C@H]1CCOC1)C1CC1 44938013 SIIXGHOTWIAJRS-UKRRQHHQSA-N 284.400 0.180 0 40 CCAB Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)nnc32)cc1C 72373684 YOBVMMZQBATWNQ-UHFFFAOYSA-N 298.306 0.079 0 40 CCAB C[C@@]1(C(=O)NCCCO)Sc2ccccc2NC1=O 40808110 HRMWWCJAGNHDQE-ZDUSSCGKSA-N 280.349 0.988 0 40 CCAB CCCn1c([S@](=O)C[C@@H]2CCCCO2)n[nH]c1=O 96452437 LAJZDARDCQIJBY-YYSFKGJASA-N 273.358 0.658 0 40 CCAB C[C@@H](Nc1ncnc2c1cnn2CCO)[C@@H]1CCCO1 97199918 XNVQEQOFDZYHSO-KOLCDFICSA-N 277.328 0.798 0 40 CCAB CN(C)c1nc(CS(=O)(=O)c2ccccn2)ns1 97237162 MWNSMTAJUTXSHA-UHFFFAOYSA-N 284.366 0.973 0 40 CCAB COc1ncncc1NC(=O)N[C@H]1CCNC1(C)C 333086058 BPZAATFUCXZHDD-VIFPVBQESA-N 265.317 0.747 0 40 CCAB OC[C@@H]1CSCCNCCSCCNCCS1 95864389 OWGUDDFGUMSSOZ-LLVKDONJSA-N 296.527 0.740 0 40 CCAB CCCS(=O)(=O)N1Cc2cncn2[C@H](CN(C)C)C1 248154550 YSZVXKBGBUSVCK-GFCCVEGCSA-N 286.401 0.541 0 40 CCAB CC(=O)N1CCn2cc(C(=O)N3CCOCC3)nc2[C@H]1C 247959525 VBLMZIHNKHLOHA-SNVBAGLBSA-N 292.339 0.279 0 40 CCAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)C(F)F)cc1 26746063 VPYATGFLGDTPSU-UHFFFAOYSA-N 299.320 0.933 0 40 CCAB CCc1noc(CCC(=O)N[C@@H]2CCC[C@@H](OC)[C@@H]2O)n1 257288034 PSMXGUHHEDVUTM-GPCCPHFNSA-N 297.355 0.609 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)CO 252516044 PPMBDLDMDCWVQA-IJLUTSLNSA-N 273.329 0.416 0 40 CCAB Cc1ccnc([C@@H]2CN(C(=O)c3ccnnc3)CCO2)n1 257218900 DEUPPGROFOEBJE-LBPRGKRZSA-N 285.307 0.789 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)Cc2cccc(F)c2)CCO1 257266918 MFDXFRZKRJQIEW-AWEZNQCLSA-N 280.299 0.471 0 40 CCAB Cn1nc(CCC(=O)Nc2ccc3[nH]nnc3c2)ccc1=O 96123974 GOZMFMIVACBEAD-UHFFFAOYSA-N 298.306 0.623 0 40 CCAB CN(C(=O)/C=C/c1ccccc1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O 585278921 IYEKEHNWUVYIAZ-NCVFOZAUSA-N 288.347 0.783 0 40 CCAB CS(=O)(=O)NC[C@H]1CN(CC2CCC2)Cc2ccnn21 585112719 UJMMGJRHCVGWQP-ZDUSSCGKSA-N 298.412 0.589 0 40 CCAB Cc1ccc(C(=O)N[C@H](C)c2nncn2C)c(=O)[nH]1 75122050 IGPBTGDZEGOXHE-MRVPVSSYSA-N 261.285 0.303 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@H]1OCCc2ccccc21 88374912 WXSRJJZZGSREAH-STQMWFEESA-N 291.303 0.612 0 40 CCAB Cc1noc(C)c1CCC(=O)N1CCOC[C@H]1C(=O)O 88375774 JEVADIFCFNEPTB-NSHDSACASA-N 282.296 0.536 0 40 CCAB O=S(=O)(CCC(F)(F)F)N1CC(Cn2cncn2)C1 888107179 VXUBYXHRXYVFFM-UHFFFAOYSA-N 298.290 0.492 0 40 CCAB COC(=O)[C@@H](c1ccccc1)S(=O)(=O)N1CCOCC1 5605838 WFJGXYOOLWVCMR-GFCCVEGCSA-N 299.348 0.563 0 40 CCAB Cc1nn(C)c(C)c1/C=C/C(=O)O[C@@H](C)C(N)=O 5774796 UOCAEAAIZIJYMO-CYNONHLPSA-N 251.286 0.467 0 40 CCAB NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1 13013037 BHOKTYCNSCTRTD-SNVBAGLBSA-N 254.311 0.325 0 40 CCAB COCCNC(=O)C(=O)NCCc1ccc(N(C)C)cc1 11693714 IVWSSZRKXAPTMD-UHFFFAOYSA-N 293.367 0.174 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2CN(c3ccccn3)C[C@@H]21 1889130282 SCMOOXOCLWAXET-MNOVXSKESA-N 267.354 0.552 0 40 CCAB Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c(F)c1 8330200 LARSQUDLWIYONR-UHFFFAOYSA-N 277.255 0.623 0 40 CCAB COc1ccccc1CNC(=O)c1nccnc1N 12999892 LYJOAWACFYFLKH-UHFFFAOYSA-N 258.281 0.997 0 40 CCAB COc1cnc(N2CCC[C@H](NS(C)(=O)=O)C2)nc1 2298188905 NVFBQBPGPHVSMI-VIFPVBQESA-N 286.357 0.003 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2[C@H]1C[C@H]2CC[C@H]1C2 101480667 KJDKRDSDHXICOQ-AJBSGBCOSA-N 286.422 0.531 0 40 CCAB COc1ccccc1N1C(=O)C[C@H]2CS(=O)(=O)C[C@@H]21 32831512 KMYLTAWLTMVXCB-ONGXEEELSA-N 281.333 0.845 0 40 CCAB O=C(NCc1ccc(F)c(Cl)c1)[C@H]1C[C@H](O)CN1 53156985 WYEMWIMLVUTQGL-GZMMTYOYSA-N 272.707 0.818 0 40 CCAB O=C(Cn1cncn1)N1CCN(CCc2ccccc2)CC1 42004684 JVFCPRYAJUZXIS-UHFFFAOYSA-N 299.378 0.665 0 40 CCAB CN1CCO[C@H](CNCc2ccc3c(c2)OCCO3)C1 105472084 KQZWLBQEWAHMIT-CYBMUJFWSA-N 278.352 0.878 0 40 CCAB CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(C)cc2C)C1=O 1573065 RYERLBCBCVVPHX-LLVKDONJSA-N 259.261 0.951 0 40 CCAB Cc1ccc(N2NC3(CCN(C(N)=O)CC3)NC2=O)cc1 1388967 XWMBHHNYSAVNCB-UHFFFAOYSA-N 289.339 0.900 0 40 CCAB Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1 3155203 COHSJUHPFPGVRW-UHFFFAOYSA-N 295.320 0.481 0 40 CCAB C[C@@H](NC(=O)C(=O)NCCCN(C)C)c1ccccc1 8265804 MRJYFCJGPLKXGG-GFCCVEGCSA-N 277.368 0.932 0 40 CCAB CN(C)c1cc(CNC(=O)[C@H]2CCS(=O)(=O)C2)ccn1 44915875 MAFHEMHGJMWDHK-NSHDSACASA-N 297.380 0.199 0 40 CCAB Cc1ccc(-c2nc(CS(=O)(=O)CC(N)=O)no2)cc1 46159905 FQXNCZWGCJNUJL-UHFFFAOYSA-N 295.320 0.445 0 40 CCAB COc1ccnc(N2CCC[C@H]2C(=O)NC2CC2)n1 46484000 JCJSSGGFULBBKG-JTQLQIEISA-N 262.313 0.733 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(Cc3ccccn3)C2)C1=O 84597407 IOPWIMFYZQZCIN-OAHLLOKOSA-N 288.351 0.986 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)[C@@H](C)n1cncn1 48433520 QEANLADFJBMJDA-GHMZBOCLSA-N 252.318 0.724 0 40 CCAB CC(C)Oc1ccccc1CNC(=O)c1n[nH]c(=O)[nH]1 48747789 WTLLZZNZVMKQPJ-UHFFFAOYSA-N 276.296 0.815 0 40 CCAB COCCNC(=O)COc1ccc(C(=O)O)cc1 13034366 VSFCGOWLRWXENU-UHFFFAOYSA-N 253.254 0.526 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1C(N)=O 71397457 QZFNXAMSSFNMED-JTQLQIEISA-N 297.380 0.124 0 40 CCAB Cc1cccc2nc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cn12 22616275 OYNFYCUENDXTOV-QMMMGPOBSA-N 290.279 0.383 0 40 CCAB CCc1ccccc1NS(=O)(=O)c1cnc(O)[nH]c1=O 4270309 FGWNRENGYOEFOA-UHFFFAOYSA-N 295.320 0.839 0 40 CCAB CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4729805 MFZCOZQVWJIXPD-KKFJDGPESA-N 272.297 0.459 0 40 CCAB COc1ccc(CNC(=O)[C@@H](C)NC(C)=O)cc1 6847224 OBSCJVRTXDHYQN-SECBINFHSA-N 250.298 0.836 0 40 CCAB CC(C)(C)N1C[C@@H](Nc2ccc(C(N)=O)nn2)CC1=O 80674854 OVQAGEUZUFDEMZ-QMMMGPOBSA-N 277.328 0.387 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)c2cc(Cl)c[nH]2)CCO1 91293042 LKAPALLXNURHCY-MRVPVSSYSA-N 272.688 0.984 0 40 CCAB CC(C)c1nc(CN2CCO[C@H](Cn3cncn3)C2)no1 70005038 KNSFVLNNEHXCBW-NSHDSACASA-N 292.343 0.686 0 40 CCAB Cc1nn(-c2ccccc2)nc1C(=O)NCC(=O)N(C)C 8402235 DIRGDTIWDAWUGI-UHFFFAOYSA-N 287.323 0.394 0 40 CCAB Cc1cnn(C2CN(c3cc(C)nc4ncnn34)C2)c1 69700131 AIOOSZKPZJPPND-UHFFFAOYSA-N 269.312 0.999 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)C[C@@H](C)OC)CC1 69950951 DGTTYMBHYWSJSS-NEPJUHHUSA-N 258.362 0.327 0 40 CCAB C[C@H](c1ccccc1)[C@H](CO)NS(=O)(=O)N(C)C 95972878 QDCGPGAPRSEJAJ-PWSUYJOCSA-N 272.370 0.547 0 40 CCAB CS(=O)(=O)CCNC(=O)/C=C/c1ccc2c(c1)CCO2 72017748 ZVTLQIZOJQUZCS-HWKANZROSA-N 295.360 0.796 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)COc1ccccc1F 88375138 LOOUUFVMELSVLU-JTQLQIEISA-N 283.255 0.517 0 40 CCAB C[C@@H]1CC(C(=O)NCCOCC(N)=O)C[C@@H](C)C1 97056887 BQPDXZLFUSUWTQ-UWVGGRQHSA-N 256.346 0.677 0 40 CCAB O=C(CN1CCC[C@@H](c2ccn[nH]2)C1)NC1CCOCC1 72235919 DNPDGXITQFXANH-GFCCVEGCSA-N 292.383 0.884 0 40 CCAB CCOC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O 72373429 JPXRYTNCDJIMCG-UHFFFAOYSA-N 299.290 0.540 0 40 CCAB Cn1ccnc1CNC[C@H]1CCCN1c1cccnn1 75128998 HTTMUBFZAWVMJH-GFCCVEGCSA-N 272.356 0.969 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)NCCCn2ccnc2)C1 89954646 YFEURBMBCQARJW-CYBMUJFWSA-N 293.371 0.583 0 40 CCAB CN(C)C(=O)[C@@H]1CC[C@@H](CN[C@H]2CCSC2)O1 110706583 CRHODXHDSISPEB-DCAQKATOSA-N 258.387 0.717 0 40 CCAB CN(Cc1ccccn1)C(=O)C1=NO[C@@]2(CCCNC2)C1 306138309 RUSLGJSUCAFACM-HNNXBMFYSA-N 288.351 0.939 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N(C)Cc1ccnn1C 36615281 LQOZWTXYEKRMKM-UHFFFAOYSA-N 297.384 0.591 0 40 CCAB CC(C)S(=O)(=O)CC(=O)N1CCC[C@H](n2ccnc2)C1 69952097 BGZXRBILDVJXJR-LBPRGKRZSA-N 299.396 0.870 0 40 CCAB C[C@H]1c2cccn2CCN1C(=O)C1=NN(C)C(=O)CC1 30798474 XSNDEUUINLRICY-JTQLQIEISA-N 274.324 1.000 0 40 CCAB CCN(C[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(C)=O 79417937 CSVXHELEHIFMKV-STQMWFEESA-N 269.389 0.829 0 40 CCAB Cc1nc([C@@H]2CN(C)CCO2)cc(N(C)CCO)n1 72386832 QLIAPSMMWLTDJL-LBPRGKRZSA-N 266.345 0.217 0 40 CCAB CNC(=S)Nc1cc(C(=O)O)cc(C(=O)O)c1 216930693 GSIYYUBHQIWWKR-UHFFFAOYSA-N 254.267 0.999 0 40 CCAB NC[C@H]1CCCC[C@H]1NS(=O)(=O)CCCF 225478967 FVNUIRJBMXXEPM-NXEZZACHSA-N 252.355 0.783 0 40 CCAB CN1CC(=O)N(c2ccsc2)C[C@@]12CCNC2 96077259 QZQXWHSKBOGGMO-LBPRGKRZSA-N 251.355 0.759 0 40 CCAB O=C1CC[C@]2(CCCN(C(=O)Cc3cccnc3)C2)N1 96071262 GZSFAOZBBSBNBY-HNNXBMFYSA-N 273.336 0.895 0 40 CCAB C[C@H]1CCCN(C(=O)CNC(=O)c2ccn(C)n2)C1 96192635 SJHXKPXZCYDLNK-JTQLQIEISA-N 264.329 0.408 0 40 CCAB C[C@H](O)[C@](Cl)(I)S(C)(=O)=O 96520039 ITFDULIGWGOEAZ-IMJSIDKUSA-N 298.529 0.739 0 40 CCAB Cc1ncc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 257281587 OPZYLALXIWMUCF-JSGCOSHPSA-N 277.324 0.541 0 40 CCAB CCc1cc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)no1 257238136 HJTQCTDJUSVXSJ-NWDGAFQWSA-N 293.323 0.309 0 40 CCAB O=C(NCc1ccccn1)c1ccc(-n2cncn2)nn1 96097818 RBDMMTLVYUNEIJ-UHFFFAOYSA-N 281.279 0.382 0 40 CCAB Cc1nc(NC(=O)C2CCN(c3cnccn3)CC2)n[nH]1 72294398 FEVGATJNBIIAMK-UHFFFAOYSA-N 287.327 0.758 0 40 CCAB COc1ccccc1NC(=O)C(=O)NCC[C@H](O)C1CC1 77108306 ZLQIQRQRGITFSG-LBPRGKRZSA-N 292.335 0.911 0 40 CCAB COC[C@@H](O)CN1CCC[C@H](Cc2nccn2C)C1 90004242 CGDSHTZYWIGCMX-OLZOCXBDSA-N 267.373 0.682 0 40 CCAB CCc1nc(CC)n(CC(=O)N2CCOCC2)n1 84490101 VRCRTUFXJLQKPC-UHFFFAOYSA-N 252.318 0.262 0 40 CCAB CN(C)C(=O)[C@@H]1NCCC[C@@H]1NC(=O)OC(C)(C)C 261508036 PCTNQJKTWVSKAH-VHSXEESVSA-N 271.361 0.720 0 40 CCAB COc1ccc(/C=c2\sc3nncn3c2=O)c(OC)c1 13547541 OQXIZXKFFCOQIF-WZUFQYTHSA-N 289.316 0.716 0 40 CCAB CCCNC(=O)c1c(O)n2cccc(C)c2nc1=O 164567965 QCUKYDYDAONFCY-UHFFFAOYSA-N 261.281 0.848 0 40 CCAB CCONC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24663770 XRDMGODUFJYWKC-VIFPVBQESA-N 292.291 0.836 0 40 CCAB CN(C)CCN1C[C@H]2CN(C(=O)c3cc[nH]c3)C[C@@H]2C1=O 1565548497 ZNRCXWBYHIXCNJ-STQMWFEESA-N 290.367 0.107 0 40 CCAB O=S(=O)(Cc1ccccc1)N1CC(Cn2cncn2)C1 1565519951 XRXHZOLKDKLMNK-UHFFFAOYSA-N 292.364 0.740 0 40 CCAB NC(=O)CCc1csc(NC(=O)c2ccc(=O)[nH]c2)n1 16851272 GVEAZJZDMIMVSQ-UHFFFAOYSA-N 292.320 0.502 0 40 CCAB Cc1cc(N2C[C@H]3CN(S(C)(=O)=O)C[C@H]3C2)ncn1 585415722 QXHRBFBGRTVOTM-PHIMTYICSA-N 282.369 0.113 0 40 CCAB C[C@@H](C(=O)NCc1ccnc(-n2cccn2)c1)n1cncn1 40512335 IXSNPUIWAXTHSD-NSHDSACASA-N 297.322 0.736 0 40 CCAB C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1ccncc1 40527986 BGPWGHMZNFMBOB-SECBINFHSA-N 266.326 0.855 0 40 CCAB O=C1CC[C@H](Cn2cnc3c(F)cccc3c2=O)N1 32498433 GIMPBTYCADVJFE-MRVPVSSYSA-N 261.256 0.814 0 40 CCAB Cc1c(NS(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 340466 BDOBGHXBYQIIGP-UHFFFAOYSA-N 281.337 0.856 0 40 CCAB CS(=O)(=O)NC(=O)c1ccc(OC[C@H]2CCCO2)cc1 42279217 GYTVLKWXICNKRU-GFCCVEGCSA-N 299.348 0.934 0 40 CCAB COCCN(CCOC)C(=O)Nc1cc(C)nn1C 47499160 LGRDVEKXHQQBHM-UHFFFAOYSA-N 270.333 0.855 0 40 CCAB CC(=O)N1CCN([C@H]2CN(Cc3ncc[nH]3)C[C@@H]2C)CC1 84714540 QMLLFNKYOWHQSG-JSGCOSHPSA-N 291.399 0.394 0 40 CCAB COC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)OC 3112200 JOTSRQZZNLVBKG-NSHDSACASA-N 279.292 0.911 0 40 CCAB CCOc1ncccc1C(=O)OCC(=O)NC(=O)NC 3513229 ORXPDVWWJPBYKV-UHFFFAOYSA-N 281.268 0.093 0 40 CCAB Cc1nc2n(c(=O)c1Br)NC(=O)CS2 1407695 CCKSOPIXOKNKPN-UHFFFAOYSA-N 276.115 0.490 0 40 CCAB CCCc1nc(N2CCOCC2)ncc1C(=O)O 43558167 GKXSEBMXIKDIAG-UHFFFAOYSA-N 251.286 0.964 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1C 7073695 BKUDVSFMSVELJU-JTQLQIEISA-N 250.298 0.821 0 40 CCAB CC(=O)N1CCN(C(=O)Cc2cn3ccsc3n2)CC1 27476146 MCZIUNVEEKPQEG-UHFFFAOYSA-N 292.364 0.629 0 40 CCAB CCC1(CC)NC(=O)N(CC(=O)NCC(F)(F)F)C1=O 10219674 UKZBPKKHKMMMMY-UHFFFAOYSA-N 295.261 0.776 0 40 CCAB O=c1n(CN(C[C@H]2CCOC2)C2CC2)nc2ccccn12 44979247 QDWMBGASYAHFDF-GFCCVEGCSA-N 288.351 0.954 0 40 CCAB CN(C)S(=O)(=O)c1cccc(NC(=S)NN)c1 3885966 LJIMPYHGLUAGNS-UHFFFAOYSA-N 274.371 0.097 0 40 CCAB COCC(=O)N1CCN(C(=O)CCC(C)C)CC1 49245326 NBCSDPVTGUGRJJ-UHFFFAOYSA-N 256.346 0.740 0 40 CCAB CNS(=O)(=O)CC(=O)N[C@H]1C[C@@H](C)c2ccccc21 95409336 CAESFPUELDLUTG-SKDRFNHKSA-N 282.365 0.900 0 40 CCAB CCCN1CCN(S(=O)(=O)N2CCC[C@@H](C)C2)CC1 65493910 RVEBOUDLWMVRGY-CYBMUJFWSA-N 289.445 0.991 0 40 CCAB CNC(=O)C[C@@H](NC(=O)c1ccccc1)C(=O)OC 4402141 DYXLUBSBBDGFSV-SNVBAGLBSA-N 264.281 0.094 0 40 CCAB COc1cc(CN)ccc1OCCN1CCOCC1 4988683 VATBCCNSLJVSFN-UHFFFAOYSA-N 266.341 0.865 0 40 CCAB COC(=O)CN(Cc1ccno1)C1CCOCC1 72876174 MGBKTZZCFWZGHV-UHFFFAOYSA-N 254.286 0.829 0 40 CCAB CN(C)CCn1c(S)nc2ncccc2c1=O 20618221 RRWODJXTYUXFPQ-UHFFFAOYSA-N 250.327 0.642 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2C(=O)c2nccnc2N)c1 71872059 JXQFSBYOYNTMBH-NSHDSACASA-N 286.339 0.869 0 40 CCAB Cc1cc(NC(=O)CCN2CCn3c(C)nnc3C2)no1 71871916 PTKLHKVDZOMWOH-UHFFFAOYSA-N 290.327 0.727 0 40 CCAB C[C@@H](O)CN1CCN(Cc2nccn2C)C[C@H]1C 71864547 VVBZQYIWPDMDHL-VXGBXAGGSA-N 252.362 0.307 0 40 CCAB O=S(=O)(Cc1ccon1)N[C@@H](CO)c1ccccc1 95432905 JZNWHQQWALOLIN-LBPRGKRZSA-N 282.321 0.828 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2cscn2)CC1 69817598 NAPIXJWPEBTIFB-LLVKDONJSA-N 299.396 0.298 0 40 CCAB Cc1cnn(CCC(=O)N2CCN(CC(C)(C)O)CC2)c1 69948460 XFZRFWCAJMWEMC-UHFFFAOYSA-N 294.399 0.497 0 40 CCAB Cc1nc2nc(C(=O)N3CCOCC3)nn2c(O)c1Cl 9066527 VKZAGZJHLPWFQG-UHFFFAOYSA-N 297.702 0.264 0 40 CCAB CCN1N=C(C(=O)N[C@H]2CCc3nccn3C2)CCC1=O 72271422 UMEHPYIWWAMMAY-JTQLQIEISA-N 289.339 0.312 0 40 CCAB Cc1cc(NC[C@H](O)CO)ncc1Br 97102856 ZUKDGURRQKQOFX-ZETCQYMHSA-N 261.119 0.918 0 40 CCAB CC[C@](C)(O)CNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 72304452 XVIJWJPMSJDUDN-ABAIWWIYSA-N 294.351 0.905 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@@H]1COc2ccccc2C1 88375086 KLNYXRIGDQETMV-NWDGAFQWSA-N 291.303 0.550 0 40 CCAB Cc1cnc(CN[C@@H](C(=O)N2CCOCC2)C(C)C)o1 95985494 KOVHBTLCFNXLCV-CYBMUJFWSA-N 281.356 0.956 0 40 CCAB COCCN(C(=O)c1ccc(C)[nH]c1=O)C1CC1 75122091 JZWDWWMHMPIKDQ-UHFFFAOYSA-N 250.298 0.934 0 40 CCAB COc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1 22273378 QHOHLRMXIHWTME-UHFFFAOYSA-N 286.353 0.549 0 40 CCAB O=C([C@@H]1COc2ccccc2O1)N1CCC[C@H](O)C1 35106576 XWAYGGBYURUVNR-GWCFXTLKSA-N 263.293 0.810 0 40 CCAB CCc1nnc2ccc(NCCCN3CCOCC3)nn12 31809378 LMOFGZNPSIKVOM-UHFFFAOYSA-N 290.371 0.821 0 40 CCAB CNC(=O)CCN(C)C(=O)CNc1ccccc1OC 79046717 YOHMFZILCMXSGH-UHFFFAOYSA-N 279.340 0.702 0 40 CCAB O=C1COC(=O)N1CCNS(=O)(=O)Cc1ccccc1 675007956 HIJVJXPVUOJFQV-UHFFFAOYSA-N 298.320 0.085 0 40 CCAB CCSc1nc2ncc(C(=O)OC)c(N)n2n1 38701071 NBYXJIMVKNEDBN-UHFFFAOYSA-N 253.287 0.605 0 40 CCAB CNC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)cc1 35326994 VIPZIOFQJLVSGJ-NSHDSACASA-N 286.295 0.414 0 40 CCAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)O 72328156 PPJOTUBOXZCSDX-QMMMGPOBSA-N 273.310 0.934 0 40 CCAB Cc1cc(=O)n(CC(=O)Nc2nnc(C)s2)cn1 49343606 FFJZTCDSUMUBSQ-UHFFFAOYSA-N 265.298 0.350 0 40 CCAB COc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)C 225779809 WEXPFNHETPIDOU-UHFFFAOYSA-N 293.366 0.349 0 40 CCAB CCn1cc(N2Cc3nc(N(C)C)ncc3C2=O)cn1 41123047 VIJOBAAXNPEZBO-UHFFFAOYSA-N 272.312 0.919 0 40 CCAB COC(=O)[C@@H]1CC(=O)N(c2cc(N)ccc2OC)C1 45953016 HTBNPCIQZQNHBB-MRVPVSSYSA-N 264.281 0.803 0 40 CCAB Cc1nc2ncnc(N3CCN(c4ncccn4)CC3)c2[nH]1 41121265 FHWXAIQBJVOSGZ-UHFFFAOYSA-N 296.338 0.778 0 40 CCAB C[C@H]1CN(c2ncnc3c2cnn3CCO)C[C@H](C)O1 97200193 KJGAJTYTXMHMRJ-UWVGGRQHSA-N 277.328 0.432 0 40 CCAB COCC[C@H]1CO[C@@]2(CCN(C(=O)Cn3cccn3)C2)C1 96072112 KCJZIZWVACPOOC-HIFRSBDPSA-N 293.367 0.927 0 40 CCAB CN(C(=O)CC[C@@H]1NC(=O)NC1=O)c1ccc(F)cc1 95954329 QSAYTVZYKPQLHF-JTQLQIEISA-N 279.271 0.777 0 40 CCAB CCO[C@@H]1COC2(CCN(S(=O)(=O)N(C)C)CC2)C1 96106579 VRMGUPFIHUZXSP-NSHDSACASA-N 292.401 0.453 0 40 CCAB O=c1c(F)c(O)nc2n1CC[C@H](C(F)(F)F)N2 147427790 AYXYNIMEEMDQKI-GSVOUGTGSA-N 253.155 0.835 0 40 CCAB Cc1cccc(CN2C(=O)N[C@]3(CCNC3)C2=O)c1 98212705 KDJQRENZBXAJRY-AWEZNQCLSA-N 259.309 0.779 0 40 CCAB CS(=O)(=O)N1Cc2ccnn2C[C@@H](COCC2CC2)C1 247553246 WNUCTLVGQFCFPO-LBPRGKRZSA-N 299.396 0.701 0 40 CCAB O=C(N[C@@H]1CN(Cc2ccsc2)C[C@H]1O)c1cc[nH]n1 257323584 WKZOKEVJZQECMJ-VXGBXAGGSA-N 292.364 0.446 0 40 CCAB Cc1cc(O)nc([C@@H]2CN(c3cnccn3)CCO2)n1 257254345 KCRMGKRLQURZTE-JTQLQIEISA-N 273.296 0.859 0 40 CCAB CC(C)(C)OC(=O)NCCCC[C@H](N)C1(O)COC1 575624271 VIMHGFQBZLTPGU-JTQLQIEISA-N 274.361 0.770 0 40 CCAB O=c1c(=Cc2ccc(Br)o2)sc2n1CCN=2 585680290 ANJTWLKJRPJLLK-UHFFFAOYSA-N 299.149 0.727 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc(C2CC2)on1 44457247 KDKAZYRVNBQCRY-QMMMGPOBSA-N 284.337 0.717 0 40 CCAB CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 40479647 ZIICVRISZRYCQJ-UHFFFAOYSA-N 298.364 0.344 0 40 CCAB NC(=O)[C@H]1CCN(C(=O)c2ccc3c(c2)CCC(=O)N3)C1 41128591 SVTAJPQHNJWZLA-NSHDSACASA-N 287.319 0.519 0 40 CCAB O=C(NCCCn1ccnc1)c1cc2n(n1)CCCO2 90583595 HJRHVGSMZSSQOG-UHFFFAOYSA-N 275.312 0.682 0 40 CCAB O=C(c1ccccn1)N1CCN(S(=O)(=O)C2CC2)CC1 42384064 DJWIFKWEORAGBQ-UHFFFAOYSA-N 295.364 0.332 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@@]2(CCCNC2)C1 96268816 ZNASDDWBYCYTGE-CQSZACIVSA-N 267.373 0.904 0 40 CCAB CO[C@@H]1CNC[C@H]1NC(=O)Cc1nc(C)sc1C 1548448015 DVGDUIBNRSWTRP-GHMZBOCLSA-N 269.370 0.405 0 40 CCAB COC[C@@H](C)NCc1ccc(OCC(N)=O)cc1 19904466 DEOKPCVRRFZDSM-SNVBAGLBSA-N 252.314 0.675 0 40 CCAB Cc1ccc(S(=O)(=O)NCCN2CCOCC2)s1 19911475 ZVCHPIZMQFAVHK-UHFFFAOYSA-N 290.410 0.667 0 40 CCAB COCCNC(=O)COc1cccc2c1CCNC2=O 4851168 AQNHZFWHGHFUMK-UHFFFAOYSA-N 278.308 0.114 0 40 CCAB CN(C)[C@@H](CNC(=O)C(=O)NC1CC1)c1ccsc1 8863719 XDFMRFDZTZORBX-NSHDSACASA-N 281.381 0.746 0 40 CCAB CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C 12232516 CNEKCRPUWPXSSW-UHFFFAOYSA-N 279.344 0.522 0 40 CCAB O=C(C1CCOCC1)N1CC[C@H](Oc2ccncn2)C1 575608298 XQYKNLYNOQUSRG-LBPRGKRZSA-N 277.324 0.883 0 40 CCAB O=C1CN(C2CN(c3nc(C4CC4)ns3)C2)CCN1 1889059872 MOCZZZXMABYQBD-UHFFFAOYSA-N 279.369 0.036 0 40 CCAB O=C(c1cncnc1)N1CC[C@@H]2C[C@@]21C(=O)NC1CCC1 2056225382 PMHNJSONVCSQEW-ABAIWWIYSA-N 286.335 0.750 0 40 CCAB Cc1noc(C[C@@H]2C[C@H]3CN(Cc4cn[nH]c4)C[C@H]3O2)n1 1203090143 IOGCTQFPIAXINT-RWMBFGLXSA-N 289.339 0.933 0 40 CCAB COC[C@H](C)NC(=O)C(=O)NCc1cccs1 9914994 VSAPXNDIHBEEBH-QMMMGPOBSA-N 256.327 0.515 0 40 CCAB CC(=O)N1C[C@H](C(=O)Nc2cnccn2)C[C@H]2OCC[C@H]21 2055772302 SRODXKZOLWTCOM-IJLUTSLNSA-N 290.323 0.441 0 40 CCAB Cc1cn2nnc(C(=O)N(C)Cc3ccco3)c2c(=O)[nH]1 206644355 CVIRDSCBPDQDAB-UHFFFAOYSA-N 287.279 0.591 0 40 CCAB Cc1ccc(N2CCN(CC(=O)NC[C@@H](C)O)C2=O)cc1 49026102 JFHHOUUXILYIBB-GFCCVEGCSA-N 291.351 0.734 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCCC[C@H]1C 40480277 NYIQCJITCHYFGS-SECBINFHSA-N 279.340 0.705 0 40 CCAB NCCCn1nnn(-c2ccccc2Cl)c1=O 217338950 VZXDTAZNVBPHGE-UHFFFAOYSA-N 253.693 0.431 0 40 CCAB CC1=Nn2c(nnc(CCC(=O)O)c2=O)S[C@@H]1C 20272634 UNEVMHGXMOBWSX-ZCFIWIBFSA-N 268.298 0.374 0 40 CCAB O=C(NC1CCN(c2ncccn2)CC1)[C@H]1CCCO1 40529268 DIWZMWQIRJQCBN-GFCCVEGCSA-N 276.340 0.741 0 40 CCAB CC(C)N1C(=O)C[C@@H](NC(=O)C2(N)CCCCC2)C1=O 101714503 AJURMVRLDBXZRA-SNVBAGLBSA-N 281.356 0.300 0 40 CCAB CCONC(=O)c1sc2ncn(C)c(=O)c2c1C 32848359 VGRLOTOXRWPGNZ-UHFFFAOYSA-N 267.310 0.985 0 40 CCAB CC[C@H](C)CN(C)C(=O)NC1CCN(CC(=O)NC)CC1 78645005 WJIFWKBESXNKJM-LBPRGKRZSA-N 298.431 0.884 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2C[C@@H](C)OC[C@@H]2C)C[C@@H](C)O1 105873460 QPCZQJZSIGMGRE-WHOHXGKFSA-N 292.401 0.450 0 40 CCAB CCOc1cccc(CNC(=O)[C@H]2C[C@@H](O)CN2)c1 37679748 MWRSZOLIBMTOKT-DGCLKSJQSA-N 264.325 0.424 0 40 CCAB O=C(C[C@H](C(=O)O)N1CCOCC1)Nc1ccc(F)cc1 2698056 LTUMVLOYPHGLQR-GFCCVEGCSA-N 296.298 0.940 0 40 CCAB CC(C)N(C(=O)CN1C(=O)NC(C)(C)C1=O)C(C)C 4516750 DHEGQUITPAQLMR-UHFFFAOYSA-N 269.345 0.962 0 40 CCAB C[C@@H]1CN(S(=O)(=O)N[C@H](CCO)C(C)(C)C)CCO1 108127032 AEXQWBZUZNPWRH-GHMZBOCLSA-N 294.417 0.339 0 40 CCAB Cc1nnc2ccc(N[C@@H]3CCC[C@H]3C(N)=O)nn12 95429719 DIJLQERGRNEOFD-RKDXNWHRSA-N 260.301 0.499 0 40 CCAB COC(=O)N[C@H](C(=O)N1CC(C)(OC)C1)C(C)C 95453179 FFFVWFAGZYHVBY-VIFPVBQESA-N 258.318 0.614 0 40 CCAB Cn1ncc(N[C@@H]2C=C[C@H](CO)C2)c(Cl)c1=O 95406840 UUHBEOJRRZRIRA-JGVFFNPUSA-N 255.705 0.783 0 40 CCAB CNC(=O)NC(=O)COC(=O)c1cccc(C)c1 3442855 RIYJFCLKQASDJP-UHFFFAOYSA-N 250.254 0.607 0 40 CCAB COC(=O)N1CCC(NC(=O)NC[C@H]2CCCO2)CC1 48984509 GAJTVPUIVQZCJY-LLVKDONJSA-N 285.344 0.695 0 40 CCAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)O 72328118 LSGWTJBBCFCUSA-UHFFFAOYSA-N 296.308 0.515 0 40 CCAB O=C(NC[C@H]1CCCO1)c1ccc(Cn2cnnn2)cc1 6526779 RXJBPRWKFCRUMX-CYBMUJFWSA-N 287.323 0.630 0 40 CCAB CC[C@H](CO)NC(=O)C(=O)NCc1ccccc1 4700504 PJNJPMAYIHZSKW-LLVKDONJSA-N 250.298 0.190 0 40 CCAB O=S1(=O)CC[C@@H](NS(=O)(=O)Cc2ccccc2)C1 5603509 VJPJRPCDERHZCV-LLVKDONJSA-N 289.378 0.293 0 40 CCAB CC(C)c1nnc2n1CCN(C(=O)CN(C)C1CC1)C2 69772149 HCAIJLJWGHWUNX-UHFFFAOYSA-N 277.372 0.838 0 40 CCAB C[C@H]1CN(c2ncccc2F)CCN1S(C)(=O)=O 95988750 BLLVGIRKKQDKQA-VIFPVBQESA-N 273.333 0.691 0 40 CCAB CNC(=O)Cn1cc(NC(=O)Cc2c(C)noc2C)cn1 95954054 LXMFVBCYBAWITI-UHFFFAOYSA-N 291.311 0.415 0 40 CCAB COCCN1CCC(CNC(=O)c2cnsn2)CC1 89414485 STXWTARRHBMUIT-UHFFFAOYSA-N 284.385 0.626 0 40 CCAB CC(=O)N(C1CC1)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)N 79417819 CNTCBUPSOKVNGM-TVYUQYBPSA-N 267.373 0.772 0 40 CCAB COCCc1nnc(NC(=O)c2snnc2C)o1 70635618 DOBOYEBJDPDKOQ-UHFFFAOYSA-N 269.286 0.671 0 40 CCAB COc1c[nH]c(CSc2nncn2C)cc1=O 41127963 HDVSOYXAVYXLHO-UHFFFAOYSA-N 252.299 0.804 0 40 CCAB Cc1cnc(CCNC(=O)[C@@]2(C)CN(C)CCO2)s1 72378288 WXAIRYBLGLZJAW-CYBMUJFWSA-N 283.397 0.831 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccc(O)c1 226347100 CFHYIRNNPSJJFF-WYUUTHIRSA-N 275.260 0.985 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)NCCn1cccc1 80792652 NRTNDFVONRCJFE-UHFFFAOYSA-N 297.318 0.409 0 40 CCAB CNc1ncc(C2=NO[C@H](C(=O)NC(C)C)C2)cn1 226079840 FKIMWPMKZLQRNO-JTQLQIEISA-N 263.301 0.536 0 40 CCAB O=C(NCc1ccccn1)c1nc(-c2cnccn2)no1 42381651 FXMDNGZOFZDEJX-UHFFFAOYSA-N 282.263 0.852 0 40 CCAB CN(C)CCNC(=O)COc1ccc2nccnc2c1 199428949 FUAXTEJIDBPHMO-UHFFFAOYSA-N 274.324 0.686 0 40 CCAB Cn1c(=O)n(C2CCNCC2)c(=O)c2ccccc21 96516029 NYNFLTIEABYBLW-UHFFFAOYSA-N 259.309 0.625 0 40 CCAB CS(=O)(=O)N1Cc2nccn2C[C@H](COCC2CC2)C1 96187930 ZJVQJTNDLVEHGY-LBPRGKRZSA-N 299.396 0.701 0 40 CCAB COc1ccc([C@@H](N)[C@H](CO)S(C)(=O)=O)cc1 96525147 BFEDSEZLSQEWQA-WDEREUQCSA-N 259.327 0.101 0 40 CCAB Cc1nc(=NC(=O)CCc2nccs2)n(C)[nH]1 330867488 SHRWTQTZDAAGHO-UHFFFAOYSA-N 251.315 0.573 0 40 CCAB CO[C@@H]1CO[C@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 96218368 SNWGUFGPGVQXDK-GMXVVIOVSA-N 255.314 0.572 0 40 CCAB Cc1nonc1CN1CC[C@@]2(CCCN(CCO)C2=O)C1 91321873 FVRQXJDXWYYXNS-AWEZNQCLSA-N 294.355 0.185 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C1CCOCC1 96057785 SSUUFKGUOSSKNF-YNEHKIRRSA-N 269.341 0.818 0 40 CCAB O=C(Cn1cc(Cl)cn1)N1CCOC[C@@H]1c1ccn[nH]1 257289406 PYMCSMKATMIDBA-LLVKDONJSA-N 295.730 0.860 0 40 CCAB CN(C)C(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)CCN1C 257300521 RUPCWOYCARZUCI-ZDUSSCGKSA-N 293.342 0.670 0 40 CCAB CO[C@H]1CN(C(=O)Cn2ccnc2)CC[C@@]12CCCO2 257265167 LXPFMSSTQMOLIS-JSGCOSHPSA-N 279.340 0.680 0 40 CCAB O=C(Nc1nncs1)[C@@H]1CN(c2ccccn2)CCO1 257327869 XDCJEUVTOKKUAQ-VIFPVBQESA-N 291.336 0.777 0 40 CCAB CCc1nc(C)c(CN2CCC[C@@](O)(CCC(N)=O)C2)[nH]1 585278850 VZHLMXKPOQXJMV-OAHLLOKOSA-N 294.399 0.873 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N(C)Cc2cc[nH]n2)C1 69873959 YQYBCHQODLIEFJ-SNVBAGLBSA-N 272.374 0.818 0 40 CCAB O=C(CSc1nc(O)cc(=O)[nH]1)N1CCCCC1 16383471 JQJRTYXFOICCDA-UHFFFAOYSA-N 269.326 0.580 0 40 CCAB C[C@@H](C(=O)NCC(F)(F)F)N1CC[C@H](CO)C1 95430707 DQPCYQOGXPFDFG-YUMQZZPRSA-N 254.252 0.368 0 40 CCAB Cc1cc(C)cc(OCC(=O)N2CCN(C=O)CC2)c1 14396667 WHLBABIPEAULOI-UHFFFAOYSA-N 276.336 0.983 0 40 CCAB Cc1n[nH]c(SCC(=O)NCc2cccs2)nc1=O 18043691 JPQRRJVAZXSCNF-UHFFFAOYSA-N 296.377 0.943 0 40 CCAB CN1CCC2(CC1)N1CC3(C)CN2CC(C)(C1)C3=O 19323848 DOHGRDTUPJLBFR-UHFFFAOYSA-N 263.385 0.635 0 40 CCAB biogenic COc1ccc2c(c1)O[C@]1(CCCNC1)CNC2=O 19562906 SKBGRQIOCPBBCR-AWEZNQCLSA-N 262.309 0.940 0 40 CCAB CC[C@H]1CN(C(=O)C(C)(C)COC)CCN1C[C@@H](C)O 153909621 OFBXYFYDHXENDW-OLZOCXBDSA-N 286.416 0.963 0 40 CCAB O=Cc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1 5375065 KTFPNUJIFXJPID-XFFZJAGNSA-N 258.302 0.184 0 40 CCAB CCOc1nccn2c(CNC(=O)[C@H]3CCOC3)nnc12 253473815 YTHQORITWJJFEQ-VIFPVBQESA-N 291.311 0.176 0 40 CCAB Cc1nnc(N2CC(N=c3[nH]cnc4cnccc34)C2)s1 1888869571 YGOZCTLKKXOFBW-UHFFFAOYSA-N 299.363 0.907 0 40 CCAB O=C(c1ccncc1)N1CCN(c2cnsn2)CC1 1889122668 FTJDLVXXLQALNO-UHFFFAOYSA-N 275.337 0.896 0 40 CCAB Cc1nn(C)c(C(=O)N2CCN(C)CC2)c1Cl 22213405 WVGXBMUXCFBBKK-UHFFFAOYSA-N 256.737 0.770 0 40 CCAB COCCNC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 36644331 HHYPVKBILJFLTD-KCJUWKMLSA-N 258.343 0.203 0 40 CCAB COc1cccc(CN2CCN3C(=O)NC[C@H]3C2)c1 77266430 QBOFCEDHTDFZSX-LBPRGKRZSA-N 261.325 0.905 0 40 CCAB biogenic,in-vitro CN1C(=O)CC[C@H](N2C(=O)c3ccc(F)cc3C2=O)C1=O 2171432754 NSGOKPIFBYJEIO-JTQLQIEISA-N 290.250 0.569 0 40 CCAB O=C(c1ccnc(F)c1)N1CCC2(CCNC2=O)CC1 585099742 KGFPTJFTSJEMNQ-UHFFFAOYSA-N 277.299 0.963 0 40 CCAB COc1ccccc1CNC(=O)Cn1nc(C)ccc1=O 44394474 BQQUKJGHNYOBFZ-UHFFFAOYSA-N 287.319 0.877 0 40 CCAB NC(=O)CSc1ccc(NC(=O)C2CC2)nn1 11738055 ZDCZVOUWAALULB-UHFFFAOYSA-N 252.299 0.403 0 40 CCAB Cc1nc(C)c(CC(=O)Nc2ccccn2)c(=O)[nH]1 31215622 YHIRZDCURAGTDF-UHFFFAOYSA-N 258.281 0.963 0 40 CCAB COc1ccc(C2=NO[C@H]3[C@H]2C(=O)[C@H]2OC[C@H]3O2)cc1 102981555 LEMKRLXDXXQHNC-MHWZDGSBSA-N 275.260 0.739 0 40 CCAB CCOC(=O)CNC(=O)c1ccccc1C(=O)O 1715412 KNOVJTVPDMZRFU-UHFFFAOYSA-N 251.238 0.678 0 40 CCAB NNC(=S)Nc1ccc(NC(=S)NN)cc1 2168524 DDSHOJSJWVALFB-UHFFFAOYSA-N 256.360 0.007 0 40 CCAB C[C@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 3096063 GTCDECIWLAKLJP-QWRGUYRKSA-N 262.309 0.537 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)N1CCC[C@H](C(=O)OCC)C1 55421872 IXFKDHTYCDIYLF-QWRGUYRKSA-N 299.371 0.496 0 40 CCAB C[C@@H]1CCC[C@H](NC(=O)Cn2ccc(=O)n(C)c2=O)C1 25274509 PJQAWXDBWQRDLW-MNOVXSKESA-N 279.340 0.242 0 40 CCAB O=S(=O)(NCCN1CC=CC1)c1cncc(Cl)c1 104315934 SHNLEODGPZYLIH-UHFFFAOYSA-N 287.772 0.885 0 40 CCAB COC(=O)c1ccc(NC(=O)CN2CCNC2=S)cc1 8378228 XFLPWRAGATUYAC-UHFFFAOYSA-N 293.348 0.602 0 40 CCAB O=C(NCc1ccccn1)N1CCN(c2ncccn2)CC1 44889651 FEXGRYLFUPLMSD-UHFFFAOYSA-N 298.350 0.903 0 40 CCAB C[C@@H]1CCC[C@H](NC(=O)CCNS(C)(=O)=O)C1 58210323 FDCHFRZKXSEXHG-ZJUUUORDSA-N 262.375 0.621 0 40 CCAB Cc1cc2n(n1)C[C@@H](CN[C@H]1CCCN(C)C1)CN2 58300195 YFUXPMHVMYLJNB-STQMWFEESA-N 263.389 0.917 0 40 CCAB CCN(CC)S(=O)(=O)N1CCC[C@H]1C(=O)NC1CC1 28325963 KLHFVRFMHMRQRJ-NSHDSACASA-N 289.401 0.316 0 40 CCAB O=C(NCc1cccnc1-n1cccn1)c1ccc(=O)[nH]c1 36398353 SDXYOELSYJKEAQ-UHFFFAOYSA-N 295.302 0.886 0 40 CCAB COCCN1C[C@@H](C(=O)N[C@@H](C)c2ccccn2)CC1=O 45308959 ZXFPKLJNDKEXNV-RYUDHWBXSA-N 291.351 0.754 0 40 CCAB CN(C)c1ccc([C@H]2CC3(C)NC(=O)C2C(=O)N3)cc1 62001850 ALUSUZNWQCZZRV-XIKARTHZSA-N 273.336 0.818 0 40 CCAB biogenic C[C@@H]1CN(C(=O)Cn2nc3ccccn3c2=O)[C@H](C)CO1 45525531 BKIHWQFRPJUBGO-GHMZBOCLSA-N 290.323 0.132 0 40 CCAB CC(C)c1nn(C)cc1CNCCNS(C)(=O)=O 37241761 AIRHJXQBGYIMOC-UHFFFAOYSA-N 274.390 0.182 0 40 CCAB CCN1C(=O)/C(=C/c2cnn(C)c2C)NC1=S 2752086 UQAFNUOMJFENTB-UITAMQMPSA-N 250.327 0.806 0 40 CCAB COc1ccc(CCC(=O)NN2CCOCC2)cc1 2739777 BUZNSAZKBNVSHJ-UHFFFAOYSA-N 264.325 0.991 0 40 CCAB CN(CC(N)=O)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1 46979887 NMVHBXBWXSXYAK-JTQLQIEISA-N 268.700 0.587 0 40 CCAB C[C@H](C(=O)NCC(=O)N1CCOCC1)c1cccs1 95463801 IANAMNALWQANSA-JTQLQIEISA-N 282.365 0.827 0 40 CCAB CCN(C[C@H]1CCOC1)C(=O)C1=NN(C)C(=O)CC1 48263403 WQEKRXVGXUJYEI-SNVBAGLBSA-N 267.329 0.480 0 40 CCAB CC(C)CCNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 12775221 JYGFYLNZXRCWOY-UHFFFAOYSA-N 275.308 0.992 0 40 CCAB CCCCn1c(N)c(Br)c(=O)n(C)c1=O 3345057 IMRVSQKFBBWMCL-UHFFFAOYSA-N 276.134 0.692 0 40 CCAB O=C(NC[C@H](O)c1ccccc1F)[C@@H]1CCCN1 95097965 ZJIJKWACGDUVJU-RYUDHWBXSA-N 252.289 0.727 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1cc2ccccc2o1 12919581 RWDTTZFAWRNZIH-UHFFFAOYSA-N 282.321 0.712 0 40 CCAB CC(C)Oc1ccc(NS(=O)(=O)CC(N)=O)cc1 48754727 XZLPIRNHJWVXLA-UHFFFAOYSA-N 272.326 0.701 0 40 CCAB COC(=O)[C@H](C)N(Cc1nnnn1C(C)C)C1CC1 84633023 GKIRAQBUFXFMTP-VIFPVBQESA-N 267.333 0.780 0 40 CCAB CC[C@H]1CN([C@@H](C)C(=O)Nc2ncccn2)CCO1 65611723 WKWYYJFJVCYBGD-QWRGUYRKSA-N 264.329 0.914 0 40 CCAB CCC[C@H](O)CNS(=O)(=O)N1CCCCCC1 95433078 FNJNNDDODHKVFZ-NSHDSACASA-N 264.391 0.858 0 40 CCAB CCN(CC(=O)NC(C)C)S(=O)(=O)N1CC[C@H](C)C1 95465713 QQGJGONYOKVIJR-NSHDSACASA-N 291.417 0.420 0 40 CCAB O=C(N[C@@H]1CCN(C2CC2)C1)c1cccc(-n2cnnn2)c1 69452748 VIKIOFYHFOYTSU-GFCCVEGCSA-N 298.350 0.629 0 40 CCAB CN(CCc1cnccn1)C(=O)NC[C@H]1CCCO1 95457411 RBBBBENLVKBGQY-GFCCVEGCSA-N 264.329 0.840 0 40 CCAB COCCNC(=O)NC(=O)CNc1c(F)cccc1F 96969839 MBUVSGPQPRRVPD-UHFFFAOYSA-N 287.266 0.849 0 40 CCAB Cc1nc(CN2CCN(c3ncccc3F)CC2)n[nH]1 97086063 KDDJJWSJLGZUIK-UHFFFAOYSA-N 276.319 0.969 0 40 CCAB CCc1nnsc1C(=O)N(CC(=O)O)C1CC1 88211755 QUTNOLBIXGITLY-UHFFFAOYSA-N 255.299 0.790 0 40 CCAB Cn1cc(S(=O)(=O)N(CCO)c2cccc(F)c2)cn1 95978089 ABYGFKCXHYECEO-UHFFFAOYSA-N 299.327 0.747 0 40 CCAB COC(=O)CNC(=O)c1cc(C)nc2onc(C)c12 30695691 ZVAXCUQNRJJSBP-UHFFFAOYSA-N 263.253 0.742 0 40 CCAB Nc1c(Br)cncc1S(N)(=O)=O 72210824 SRKHYXUWVLBRJF-UHFFFAOYSA-N 252.093 0.074 0 40 CCAB CCC(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 32893729 IRKDVIHOJHZZQX-NSHDSACASA-N 254.330 0.494 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 79418076 IDIDNHZWPKOUTI-STQMWFEESA-N 267.373 0.582 0 40 CCAB Cc1csc(NC(=O)Cn2ncccc2=O)n1 36708994 MSOOCSCFIIEWAK-UHFFFAOYSA-N 250.283 0.647 0 40 CCAB Cc1cc(N(C)C)nc([C@@H]2CCCN(S(C)(=O)=O)C2)n1 72381076 GNZHJCARUSTOPA-LLVKDONJSA-N 298.412 0.990 0 40 CCAB CN1CCC[C@@H]1CCN1CCC[C@@H](n2cc(CO)nn2)C1 328768183 HXIHWCRDNRUSLM-HUUCEWRRSA-N 293.415 0.892 0 40 CCAB O=S(=O)(N[C@@H]1CCc2ccccc21)N1CCOCC1 48412100 OSRSUQCLEAWARX-CYBMUJFWSA-N 282.365 0.841 0 40 CCAB CCOC(=O)[C@@H]1CC(c2cnc(OC)nc2)=NO1 226078906 HRWQXQNDPGGKKK-VIFPVBQESA-N 251.242 0.541 0 40 CCAB N[C@H](c1ccccc1)c1nc(Cn2cncn2)n[nH]1 95533419 LRJZRLYTSPYAEX-LLVKDONJSA-N 255.285 0.493 0 40 CCAB CS(=O)(=O)c1cc([N+](=O)[O-])c(C(=O)O)cc1F 146160830 OLXXAKDTIWQLND-UHFFFAOYSA-N 263.202 0.836 0 40 CCAB Cn1cnc(S(=O)(=O)N2CCC[C@H]3NCCC[C@@]32C)c1 257210605 BVILBAIQROYJSU-YPMHNXCESA-N 298.412 0.715 0 40 CCAB Cc1cc([C@](C)(O)Cn2cncn2)nn1CCF 256052139 MBCSYJORCRIUDY-LLVKDONJSA-N 253.281 0.660 0 40 CCAB Cc1cccc(CC(=O)N2CC(N3C(=O)CNC3=O)C2)c1 253473893 ZMOAIPSNOFGOAC-UHFFFAOYSA-N 287.319 0.300 0 40 CCAB CC(C)n1nccc1CN1CCN(C)C[C@H](C(N)=O)C1 257269652 MQUHOEWMLBLRER-LBPRGKRZSA-N 279.388 0.313 0 40 CCAB Cn1c(=O)n(C)c2cc(NC(=O)C3CNC3)ccc21 257332538 XXTHBPVSDOAIDM-UHFFFAOYSA-N 260.297 0.035 0 40 CCAB O=C1C[C@@H](NC(=O)c2ccc(Br)o2)CN1 70640662 WDHWEUJVBJWDRN-RXMQYKEDSA-N 273.086 0.660 0 40 CCAB CC[C@H](C)[C@H](Nc1cc(C)nc2ncnn12)C(N)=O 84721396 PXYGLPIAVUSNFV-XVKPBYJWSA-N 262.317 0.745 0 40 CCAB O=C(OCc1ccccc1)N1C[C@@H](O)C[C@H]1CO 404087 WDEQGLDWZMIMJM-RYUDHWBXSA-N 251.282 0.751 0 40 CCAB C[C@H](Sc1nc(N)cc(N)n1)C(=O)NC[C@H]1CCCO1 18541032 KSFVOFUKOGMVJQ-JGVFFNPUSA-N 297.384 0.417 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1cccc(Cl)c1 4583586 CTOORUVDPLFNDS-UHFFFAOYSA-N 269.732 0.956 0 40 CCAB O=C(COc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1 4504810 XXDHBWYSWRGVGY-SNVBAGLBSA-N 287.312 0.508 0 40 CCAB CN1C(=O)[C@@H]2CN(c3ncc(Cl)cn3)C[C@H]2C1=O 1888834615 WSZXANLJEDYBDM-HTQZYQBOSA-N 266.688 0.181 0 40 CCAB NC(=O)CN1CCN(c2nsc3ccccc23)CC1 1888864230 VULMBBRKWQDBKY-UHFFFAOYSA-N 276.365 0.904 0 40 CCAB CN(Cc1ccco1)Cc1cc(=O)n(C)c(=O)n1C 10610339 LCZWJQBQRRBCOG-UHFFFAOYSA-N 263.297 0.309 0 40 CCAB COCC(=O)N1Cc2ccnn2C[C@@H](COCC2CC2)C1 2055704364 WPRGTYQXSJHNRV-ZDUSSCGKSA-N 293.367 0.915 0 40 CCAB COCC(=O)Nc1cccc(NC(=O)[C@@H](C)N)c1 37027843 GFEXBRNXZZKWHU-MRVPVSSYSA-N 251.286 0.557 0 40 CCAB O=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)N1 9058710 HGERUGFZJKAXOY-CLFYSBASSA-N 263.253 0.297 0 40 CCAB C[C@@H](Cc1cccs1)NS(=O)(=O)N1CCOCC1 40086274 OWCYNSQFRJAYKS-JTQLQIEISA-N 290.410 0.846 0 40 CCAB C[C@@H](C(=O)N1CCC(C(=O)O)CC1)n1cccn1 20258522 XAGVWLSCHVRVIF-VIFPVBQESA-N 251.286 0.767 0 40 CCAB C/C(NCCO)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O 20267057 ISXBNJRHMHRDMA-PKNBQFBNSA-N 295.339 0.253 0 40 CCAB COC(=O)c1ccc(C)c(NCc2cc(=O)[nH]c(=O)[nH]2)c1 32718900 NMBASZBJNJRHJY-UHFFFAOYSA-N 289.291 0.770 0 40 CCAB Cc1nn(C)c(Cl)c1C(=O)N1CCC(C(N)=O)CC1 22017412 BGLCCNYTXOTDPU-UHFFFAOYSA-N 284.747 0.719 0 40 CCAB O=C1[C@H]2OC[C@@H](O2)[C@H]2ON=C(c3ccc4c(c3)OCO4)[C@H]12 103194926 MLNVNWPJCRTWRD-MHWZDGSBSA-N 289.243 0.459 0 40 CCAB O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 519196 KDNOGGSYUAHACI-MNOVXSKESA-N 290.319 0.659 0 40 CCAB NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 525235 ZHBKVLDGBZNRSP-UHFFFAOYSA-N 283.744 0.890 0 40 CCAB CNC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)O)s1 42397821 RZVUELYQMHRMCJ-ZETCQYMHSA-N 282.321 0.797 0 40 CCAB CN(Cc1cnn(C)c1)S(=O)(=O)N1CCCCC1 42675009 VYIXIZKDMAASNC-UHFFFAOYSA-N 272.374 0.583 0 40 CCAB CCN(Cc1c(C)nn(CC)c1C)C[C@@H](O)CO 55183255 KVKBUIMJLHLAGT-GFCCVEGCSA-N 255.362 0.695 0 40 CCAB OCCN(CCO)C[C@@H](O)COc1ccc2c(c1)CCC2 6495572 VQZCDURKFYTFDI-OAHLLOKOSA-N 295.379 0.202 0 40 CCAB CCS(=O)(=O)Nc1ccc(C(=O)NCCN(C)C)cc1 10111680 HGLOPBWUCWYCLW-UHFFFAOYSA-N 299.396 0.740 0 40 CCAB COc1ccccc1S(=O)(=O)NC[C@@H]1CCCNC1 44502124 BHSNZFGROBXXPC-LLVKDONJSA-N 284.381 0.973 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)C=C(C)C)[C@@H]2CCO[C@H]12 108525294 NFIDTISWIBSEQE-HOSYDEDBSA-N 252.314 0.315 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C)C2)CC1 58658559 GKNVJBCHGRFNRJ-NSHDSACASA-N 289.401 0.127 0 40 CCAB CC(C)CNC(=O)NC(=O)CNc1ccccc1C(N)=O 10843417 LISCLITXTKAVAZ-UHFFFAOYSA-N 292.339 0.679 0 40 CCAB O=C(CNC(=O)c1ccccc1F)O[C@@H]1CCOC1=O 2658756 AJQOZKFHPZRLMQ-SNVBAGLBSA-N 281.239 0.414 0 40 CCAB O=C(Cn1nnc2ccccc2c1=O)NCc1ccco1 2649674 FVEKNWYBINASGC-UHFFFAOYSA-N 284.275 0.701 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CCCN(C(C)=O)C2)C1 95950685 FNDIAXRCVLDVRK-ZIAGYGMSSA-N 295.383 0.372 0 40 CCAB COC[C@H]1CCCN1C[C@@H]1CCCN(S(C)(=O)=O)C1 85859358 BLXFIKLWEHCXBV-QWHCGFSZSA-N 290.429 0.769 0 40 CCAB Cc1nccc(CNS(=O)(=O)c2c(C)noc2C)n1 48673067 OOXSHTFYIIGOFF-UHFFFAOYSA-N 282.325 0.868 0 40 CCAB CNC(=O)[C@H]1CCCN1Cc1nc(C(C)C)no1 48922049 WVKQDUODDFCJCJ-SECBINFHSA-N 252.318 0.903 0 40 CCAB CN(C)C(=O)CN(c1ccccc1)S(C)(=O)=O 22273055 OBHUYADUEPIDRY-UHFFFAOYSA-N 256.327 0.541 0 40 CCAB CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 6313244 PSROTGFLPBGAOO-UHFFFAOYSA-N 282.321 0.837 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)NC1CCCCCC1 14141966 OYSAPLDYPVIWOQ-SNVBAGLBSA-N 267.329 0.814 0 40 CCAB COc1cccc(NC(=S)N2CCNC(=O)C2)c1 5939695 NUCOAFUMBGGYBN-UHFFFAOYSA-N 265.338 0.824 0 40 CCAB O=C1CN(S(=O)(=O)c2cccc(Cl)c2)CCN1 7216336 ZPQHQFNGANEEKP-UHFFFAOYSA-N 274.729 0.461 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)COC(=O)c2ccsc2)C1 7546932 QHLCSGMGNADDHE-SECBINFHSA-N 296.348 0.629 0 40 CCAB COc1ccc(C(=O)NCC(=O)O[C@@H]2CCOC2=O)cc1 7678901 LQGMKBODUQMMRL-LLVKDONJSA-N 293.275 0.284 0 40 CCAB CC(C)(C)C1CCC(NC(=O)C(=O)NCCO)CC1 408710092 OJDZCWDQVJFFCP-UHFFFAOYSA-N 270.373 0.816 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)[C@H]2Cc3ccccc3O2)CCO1 91292866 MRLDDSHZGOSACD-WCQYABFASA-N 291.303 0.692 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)NCc1ccco1 409385224 GWGDCKMYIXKSBO-BIAAXOCRSA-N 277.276 0.940 0 40 CCAB CCc1nc([C@@H]2CCCN2CCS(C)(=O)=O)no1 72279404 YSOPYKMWUYXZTF-VIFPVBQESA-N 273.358 0.814 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)Cc1cccc(F)c1 88375714 RELFIFAVLOSCRT-NSHDSACASA-N 267.256 0.680 0 40 CCAB CC1(C)CN(S(=O)(=O)N2CCCCC2)CC[S@]1=O 89919665 IDTFDAIRGALQII-KRWDZBQOSA-N 294.442 0.560 0 40 CCAB O=C(NCC(=O)N1CCCC1)C(=O)Nc1ccc(O)cc1 36360089 AZUJZGUHWZWUFR-UHFFFAOYSA-N 291.307 0.069 0 40 CCAB O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1CNC[C@H]1C2 306141147 VMMOHAQVJRZIHK-OLZOCXBDSA-N 297.362 0.600 0 40 CCAB COc1nn(C)cc1C(=O)NCC[C@H](O)c1ccco1 77110770 ZNAKABWBDOQVEP-JTQLQIEISA-N 279.296 0.875 0 40 CCAB CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@@](O)(CO)[C@@]23C1 35465665 JKCIUIFXYRQALX-HLCOSHSZSA-N 296.319 0.330 0 40 CCAB biogenic,in-vitro C[C@H](N)C(=O)N(Cc1nccnc1Cl)C1CC1 79435776 RQUBTNZWFCPVLW-ZETCQYMHSA-N 254.721 0.968 0 40 CCAB NC(=O)c1cnn(CC2CCN(c3ncccn3)CC2)c1 72356707 AQKHUBPCATVCFY-UHFFFAOYSA-N 286.339 0.689 0 40 CCAB CC(=O)N1CCc2nnc([C@@H]3CCCN3C(C)=O)n2CC1 72372756 AAGFWKLKLYBIHA-LBPRGKRZSA-N 291.355 0.366 0 40 CCAB C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(O)=NC1=O 44563826 SRPKBOVPESNRSA-NKWVEPMBSA-N 286.284 0.698 0 40 CCAB O=C(Cn1cnnn1)Nc1cnn(-c2ccccc2F)c1 88232460 BRKAQEPJAFCFHH-UHFFFAOYSA-N 287.258 0.637 0 40 CCAB CNC(=O)Cc1noc(C(=O)NCc2cccc(F)c2)n1 44889859 LSWWJIYKJAMBLH-UHFFFAOYSA-N 292.270 0.427 0 40 CCAB N=C(N)COc1ccc(S(=O)(=O)N2CCCC2)cc1 226104941 RTMMPSNBBPRZCB-UHFFFAOYSA-N 283.353 0.786 0 40 CCAB Cn1cc(NC(=O)CCOC2CCOCC2)cn1 84531024 UCBPIXNKYRACQZ-UHFFFAOYSA-N 253.302 0.944 0 40 CCAB COCCC(=O)NCc1nc(-c2ccnc(O)c2)no1 238818310 BZTBATNOACOQJR-UHFFFAOYSA-N 278.268 0.490 0 40 CCAB CON(C)C(=O)[C@@H]1CC(=O)N(c2cnn(CC(C)C)c2)C1 96192155 OJINMCZLGCVPGO-LLVKDONJSA-N 294.355 0.912 0 40 CCAB COc1nn(C)c2c1CCCN(C(=O)CN(C)C)C2 96083740 QCYULDHNBDOOOK-UHFFFAOYSA-N 266.345 0.265 0 40 CCAB CSCC[C@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 96113667 VZBGIOHZZDBMQO-YFKPBYRVSA-N 282.329 0.553 0 40 CCAB biogenic CS(=O)(=O)N1CC[C@]2(C[C@H](Oc3ncccn3)CO2)C1 96218773 SSYCGYMSJLNBJI-JQWIXIFHSA-N 299.352 0.048 0 40 CCAB Cc1cc([C@@H]2CCCN2CC(=O)N2CCOCC2)on1 52007993 DGNPXAYXMRGHFV-LBPRGKRZSA-N 279.340 0.979 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c(O)c1 257218579 DDPORFBDJYFPQF-NQBHXWOUSA-N 281.308 0.405 0 40 CCAB Cc1nc(O)cc([C@@H]2CN(Cc3cc[nH]n3)CCO2)n1 257321375 WBKFGBHVJYCFHZ-LBPRGKRZSA-N 275.312 0.787 0 40 CCAB O=C(c1cnco1)N1CCO[C@H](c2cnccn2)C1 257339426 ZBRGPUFIMSMRKQ-NSHDSACASA-N 260.253 0.678 0 40 CCAB Cc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1 46867424 DQQMUCDMZPBLBK-UHFFFAOYSA-N 274.320 0.916 0 40 CCAB CC(=O)N[C@@H]1CCCN(CC(=O)Nc2cc(C)on2)C1 48577196 QCPFQNSQEAMIND-LLVKDONJSA-N 280.328 0.522 0 40 CCAB CC(C)C[C@H](C(=O)O)N1CCCN(S(C)(=O)=O)CC1 578778017 DKXUHAKLESONHY-LLVKDONJSA-N 292.401 0.453 0 40 CCAB COc1ccc2c(c1)cc(C)c1nn(CO)c(=O)n12 19126326 YIALMCLRKUJZDS-UHFFFAOYSA-N 259.265 0.916 0 40 CCAB COc1ccccc1NC(=O)CN1C(=O)CCC1=O 5871055 AKIJXVUSYNOWTM-UHFFFAOYSA-N 262.265 0.783 0 40 CCAB O=C(O)CN1C(=O)N/C(=C/c2ccc(C(=O)O)cc2)C1=O 5018775 FNPKODDASDGACN-WEVVVXLNSA-N 290.231 0.362 0 40 CCAB COC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)OC)c1 5260050 CHBVZDUFFACVES-UHFFFAOYSA-N 287.293 0.631 0 40 CCAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O 2561167 GGESJRPALMOKTL-NSHDSACASA-N 279.292 0.752 0 40 CCAB in-vitro CCOC(=O)c1nn(-c2ccccc2)cc1OCC(N)=O 42088097 OILDNTRXEWIDKE-UHFFFAOYSA-N 289.291 0.913 0 40 CCAB O=C(NCC1CC1)[C@H]1C[C@@]12CCN(C(=O)c1cc[nH]n1)C2 1565549497 YCSVLVINZZZILW-IAQYHMDHSA-N 288.351 0.788 0 40 CCAB CC(=O)N1CCO[C@]2(CCCN(c3nncs3)C2)C1 2055824349 BZPRSCQRAVODPL-GFCCVEGCSA-N 282.369 0.756 0 40 CCAB C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 100160071 HNBWDTVDZIXTAL-TYYBKXCLSA-N 261.277 0.513 0 40 CCAB Cc1ccc(=O)n(CC2CN(c3nccnc3C)C2)n1 585602821 ADDDRJKLYKTEFL-UHFFFAOYSA-N 271.324 0.787 0 40 CCAB CC(C)(C)NC(=O)NC(=O)Cn1ccsc1=N 101273299 QMQHUSDEKLNRCH-UHFFFAOYSA-N 256.331 0.653 0 40 CCAB O=C(CCn1c(=O)oc2ccccc21)Nc1nc[nH]n1 23142089 MCMZSEYSNVPZCQ-UHFFFAOYSA-N 273.252 0.741 0 40 CCAB COc1ccc(-n2nnnc2SCC(N)=O)cc1OC 415264 DQRSNGJXZVNODY-UHFFFAOYSA-N 295.324 0.257 0 40 CCAB COc1ccc(N)c(N2CCN(C(C)=O)CC2)n1 47844156 SLSGBZVKCWAPAV-UHFFFAOYSA-N 250.302 0.341 0 40 CCAB in-vitro COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1 2656169 BDINULDLEKHNTH-UHFFFAOYSA-N 293.728 0.963 0 40 CCAB COc1ccccc1-c1nnc(SCC(=O)O)n1N 3317396 JKPWEPXMZBBPNR-UHFFFAOYSA-N 280.309 0.844 0 40 CCAB COC(=O)CSc1nc2[nH]c(C(C)(C)C)cc(=O)n2n1 10338663 ABLNJTXSKNYIAF-UHFFFAOYSA-N 296.352 0.980 0 40 CCAB COc1cccc(CCC(=O)N2CCN(CCO)CC2)c1 35187938 DXLBSZYSDRUVFY-UHFFFAOYSA-N 292.379 0.764 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2cccnc2)C[C@@H](C)N1 109067088 YDAGNJKHYJQSQH-AOOOYVTPSA-N 255.343 0.453 0 40 CCAB C[C@@H](C(=O)N[C@@](C)(C(=O)O)c1ccccc1)n1cncn1 52878824 WRGYFCLWXHYGJQ-IINYFYTJSA-N 288.307 0.955 0 40 CCAB Cc1cc(CN2CCO[C@@H](Cn3cncn3)C2)on1 72253372 FAUVDARZUJSJMP-GFCCVEGCSA-N 263.301 0.476 0 40 CCAB COC[C@H](O)CNC(=O)[C@@H](C)N1CCCCCC1 95429397 WYTTVYNOQWFXJX-VXGBXAGGSA-N 258.362 0.374 0 40 CCAB CCc1ccc(CN2C(=O)C(=O)N(CC(=O)O)C2=O)cc1 2243922 XWZZZDQDSMCNJG-UHFFFAOYSA-N 290.275 0.624 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]6(C[C@H]7C[C@H]7C[C@]516)[C@H]2[C@@H]43 104291149 BKAQNBNJLVGXDL-HBIXRPPUSA-N 283.331 0.366 0 40 CCAB O=S1(=O)CC[C@H](n2nc3c(c2O)CCCC3)C1 101449758 QDPYFNCAEVQYNZ-QMMMGPOBSA-N 256.327 0.827 0 40 CCAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(N)s1 3350359 BLXQEKRNXRCLCE-UHFFFAOYSA-N 289.386 0.837 0 40 CCAB CCc1c(COC)nc(N2CCN(C)CC2)[nH]c1=O 22448391 CDIZMXGAUYNOEG-UHFFFAOYSA-N 266.345 0.231 0 40 CCAB CC(=O)N(C)CC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O 49137686 FYHCQBNNSYFURO-UHFFFAOYSA-N 291.229 0.811 0 40 CCAB C[C@@H](C(N)=O)N1CCN(C(=O)CC2CCCCC2)CC1 65476172 WDWJYUGRBDDXSD-LBPRGKRZSA-N 281.400 0.975 0 40 CCAB CCn1c(CNS(=O)(=O)N(C)C)nc2ccccc21 65549538 UHCCSNOFPDYBNU-UHFFFAOYSA-N 282.369 0.952 0 40 CCAB CC(C)c1n[nH]c(SCC(=O)N2CCOCC2)n1 14167301 STVUXQKEWGMPQT-UHFFFAOYSA-N 270.358 0.879 0 40 CCAB O=C(COc1nncc2ccccc12)N1CCOCC1 6880042 SQPIOXHZOLEUGW-UHFFFAOYSA-N 273.292 0.867 0 40 CCAB CC(C)NC(=O)NCC(=O)N(C)CCc1ccccn1 67035868 GQCZIEKCNXCLQO-UHFFFAOYSA-N 278.356 0.790 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)c2ccc3c(c2)CCO3)CCO1 91292700 OSGZAROHQHCBJP-GFCCVEGCSA-N 291.303 0.937 0 40 CCAB COc1ccccc1[C@@H](C)N(C)CCS(N)(=O)=O 69951684 STLSGHMWPAUCJS-SNVBAGLBSA-N 272.370 0.977 0 40 CCAB CCN1CCN(C(=O)[C@@H](C)N(C)Cc2cnccn2)CC1 177230978 KGWSWTMJFPJDGO-CYBMUJFWSA-N 291.399 0.461 0 40 CCAB CC(=O)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 33358754 NXEJETQVUQAKTO-SFXJNKTRSA-N 260.242 0.158 0 40 CCAB O=C(NCCCO)C(=O)Nc1cccc2[nH]ccc12 32096316 NFUVASFJVZRDED-UHFFFAOYSA-N 261.281 0.605 0 40 CCAB CCN1CCOC[C@@H](Cc2cnc(C(N)=O)cn2)C1 72382931 MTCGDZFHLUEYNE-JTQLQIEISA-N 264.329 0.086 0 40 CCAB Cn1cc(C(=O)O)cc(I)c1=O 217590229 YFZMIDASKYROMU-UHFFFAOYSA-N 279.033 0.688 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(CO)CO 218395008 VDWMCMCKOICZOU-WDEREUQCSA-N 274.313 0.307 0 40 CCAB CNC(=O)CNC(=O)CCOc1cccc(C)c1C 45302009 AVXPYPNIIRNMSX-UHFFFAOYSA-N 264.325 0.935 0 40 CCAB CCN1CCN(S(=O)(=O)c2cnccc2NC)CC1 71226756 DVKNEUQNAPAPIE-UHFFFAOYSA-N 284.385 0.450 0 40 CCAB CN(C)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 88346547 KUIVJWVDXQVURY-UHFFFAOYSA-N 270.354 0.536 0 40 CCAB CC(C)N1C(=O)C[C@@H](NC(=O)CCC(F)(F)F)C1=O 81807087 WEPFFEHCOMZJJJ-SSDOTTSWSA-N 280.246 0.981 0 40 CCAB COCC(=O)N1Cc2nccn2C[C@H](CN2CCCC2)C1 97954778 GXPXGMHHNGAYBC-ZDUSSCGKSA-N 292.383 0.584 0 40 CCAB C[C@@H]1CC[C@@H](C(=O)NCCc2nnc3n2CCCC3)O1 97101048 LHZMGFZVPAWWOZ-MNOVXSKESA-N 278.356 0.841 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CC[C@H]3OCCO[C@@H]3C2)n(C)n1 238917612 SROGGHFUZZEXDM-RAIGVLPGSA-N 279.340 0.795 0 40 CCAB C[C@@](O)(C(=O)N[C@H]1CCN(CC(F)F)C1)C1CC1 333097121 BXBMRWJIHFIKOT-CABZTGNLSA-N 262.300 0.603 0 40 CCAB O=C(NC[C@H]1OC[C@@H]2CNCC[C@@H]21)c1cccnc1 96094457 QFHZEKZTNJTXEF-RWMBFGLXSA-N 261.325 0.436 0 40 CCAB O=C(O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)C1 96516745 REQWWOBRLNNDFL-VIFPVBQESA-N 277.324 0.950 0 40 CCAB Cc1cc(C(=O)NC[C@H]2COCc3c(C)nnn3C2)no1 96199337 BAGNBCFZKZWYNS-SNVBAGLBSA-N 291.311 0.459 0 40 CCAB Cc1cc(C(=O)NCCC(=O)N2CCCCC2)n(C)n1 96192464 RKYWTBGMHXZEAA-UHFFFAOYSA-N 278.356 0.861 0 40 CCAB Cc1nc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)co1 257296263 RBZOXYDSIBVNAZ-FBIMIBRVSA-N 254.286 0.377 0 40 CCAB CCN(CC)S(=O)(=O)N1C[C@H](OC)[C@]2(CCCO2)C1 257325028 WRDQXIBPFPHXET-RYUDHWBXSA-N 292.401 0.453 0 40 CCAB O=S(=O)(CCC1CC1)N1CCn2cncc2C1 289431637 CXRKQZIFWJJEHD-UHFFFAOYSA-N 255.343 0.829 0 40 CCAB Cn1cnc(S(=O)(=O)NCCc2ccoc2)c1 96026017 BZCUFQYCLVCJPA-UHFFFAOYSA-N 255.299 0.534 0 40 CCAB CCN(Cc1ccc(C)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O 575420077 FJUBMSVJPYFOIP-KBPBESRZSA-N 283.393 0.975 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)NCCn1cccnc1=O 669463141 HENJCPHZIXXKCH-GFCCVEGCSA-N 287.319 0.827 0 40 CCAB NCC(=O)N1CC[C@](O)(COc2cccc(F)c2)C1 585269485 WIZDWMDJZZDKTC-CYBMUJFWSA-N 268.288 0.127 0 40 CCAB CNC(=O)CN1CCC(NC(=O)NCc2ccco2)CC1 47954908 LTOCBUAFVUXODR-UHFFFAOYSA-N 294.355 0.289 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1Cc2ccccc2O1 88376088 XBMDTUMJRWOGRM-JQWIXIFHSA-N 277.276 0.302 0 40 CCAB CC[C@H](O)[C@@H]1CCCCN1C[C@H](O)CN1CCCC1=O 96424705 XWWGBUFRGDHLSK-IHRRRGAJSA-N 284.400 0.595 0 40 CCAB O=C(c1cc(C2CC2)on1)N1CC(Cn2cncn2)C1 952965262 WJCDEOVHQTYJQR-UHFFFAOYSA-N 273.296 0.916 0 40 CCAB CC1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 11990872 CDMZZZUIRDWRFW-JTQLQIEISA-N 281.399 0.235 0 40 CCAB COC(Cn1c(=O)[nH]c2ccccc2c1=O)OC 15424707 CFSWOAYDVVNDPP-UHFFFAOYSA-N 250.254 0.309 0 40 CCAB C[C@H](O)CN1CCN(Cc2nnc(C3CC3)n2C)C[C@@H]1C 106906618 ANAAIIHXTGGSOM-RYUDHWBXSA-N 293.415 0.579 0 40 CCAB CN(C[C@H]1Cc2ccccc2CO1)C(=O)c1ccc(=O)[nH]n1 225787976 NZQQBDPECJROMS-CYBMUJFWSA-N 299.330 0.983 0 40 CCAB CC(=O)OC[C@@]1(CC(=O)N2CCCC2)CCCN1 643586371 PKPNPGWLENQUOG-ZDUSSCGKSA-N 254.330 0.684 0 40 CCAB O=C(O)C1CCN(C(=O)CN2CCCCCC2=O)CC1 37433304 BCCKCZKDPLZXCO-UHFFFAOYSA-N 282.340 0.712 0 40 CCAB Cn1ncc(NS(=O)(=O)N2CCCCC2)c1C(=O)O 536684990 GCXHLFOAOFRZRO-UHFFFAOYSA-N 288.329 0.261 0 40 CCAB COCCN[C@@H]1CSC2(C1)CN(C(=O)C1=COCC1)C2 2056224422 IWIBIKGCQVSMAB-LBPRGKRZSA-N 298.408 0.613 0 40 CCAB COCCN1CCC(CNC(=O)NC[C@H]2CCCO2)CC1 108535464 RYVYWRNWJFJEKE-CQSZACIVSA-N 299.415 0.823 0 40 CCAB NC(=O)CSc1nnc2ccc(-c3ccccn3)nn12 4376927 IOMWPQWLYJHGRM-UHFFFAOYSA-N 286.320 0.764 0 40 CCAB COc1cc(O)c2c(c1C)[C@@H](C)[C@](O)(CO)OC2=O 36378946 FQHKKOGWSXLRAC-UHLUBPPHSA-N 268.265 0.664 0 40 CCAB biogenic,in-vitro C[C@@H](C(=O)NCc1cccnc1-n1cccn1)n1cncn1 31227176 UJJCGBNARHINPQ-NSHDSACASA-N 297.322 0.736 0 40 CCAB CCOC(=O)[C@](NC(C)=O)(NC(C)C)C(F)(F)F 20458880 GTNNLYUVCAMUEI-SECBINFHSA-N 270.251 0.942 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2ccc(=O)n(C)c2=O)C1 40513920 HXDYFAMZLZCNIW-GHMZBOCLSA-N 279.340 0.052 0 40 CCAB COCCNS(=O)(=O)c1ccc(CNC(C)=O)s1 22287298 NOJOVLMERSZDJD-UHFFFAOYSA-N 292.382 0.309 0 40 CCAB CC(C)OC(=O)CC[C@@]1(C(=O)O)CCC(=O)NC1 128427 ZJWSRDZXAUTEDM-LBPRGKRZSA-N 257.286 0.699 0 40 CCAB Cc1n[nH]c([C@H]2CN(CCn3cccn3)CCO2)n1 78892455 RWSXKSLCDVGZSB-LLVKDONJSA-N 262.317 0.383 0 40 CCAB CCOC(=O)C1=CC[C@H](n2cc(F)c(=O)[nH]c2=O)O1 1635805 ZDAQKASXJWDEJK-MRVPVSSYSA-N 270.216 0.042 0 40 CCAB Cc1cc2oc(=O)cc(N3CCOCC3)c2c(=O)o1 1734725 VDWAJEKCAVLBCT-UHFFFAOYSA-N 263.249 0.891 0 40 CCAB CCOC(=O)[C@H]1CN(C2CCCCC2)C(=O)C1=O 3120546 LGXAAAIKWYFFMU-JTQLQIEISA-N 253.298 0.910 0 40 CCAB COc1ccc([C@H](C)NC(=O)C(=O)NCCCO)cc1 6468040 OZEAYSLBABBHEY-JTQLQIEISA-N 280.324 0.371 0 40 CCAB CC(C)NC(=O)CN(C)CN1C(=O)c2ccccc2C1=O 35349158 AOXYZXPGQHNOAW-UHFFFAOYSA-N 289.335 0.697 0 40 CCAB COC(=O)Cc1nnn(CC(=O)N(C)c2ccccc2)n1 58201625 CRBOVCDGYQAECY-UHFFFAOYSA-N 289.295 0.052 0 40 CCAB O=C(NC1CC1)C(=O)N1CCN(CC2CCCC2)CC1 58363734 CEPQJEUKFUKMRM-UHFFFAOYSA-N 279.384 0.599 0 40 CCAB CCNC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O 2481258 MFYTZZNYIQEQMJ-SNVBAGLBSA-N 270.354 0.977 0 40 CCAB C[C@@H]1CCCN(CCNC(=O)c2ccc(O)nn2)C1 46862582 ZEXSVGIKWJTJMA-SNVBAGLBSA-N 264.329 0.644 0 40 CCAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCN1CCOCC1 2767629 NYXMSLOCFJQISG-RYUDHWBXSA-N 284.356 0.326 0 40 CCAB Cc1cc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)no1 100838144 RCRBLLBFYVWIES-ZLGIUQBVSA-N 276.248 0.354 0 40 CCAB COC(=O)N(C)CC(=O)NCc1nc(C)cs1 48191007 DXLCQMRJKCYLOS-UHFFFAOYSA-N 257.315 0.766 0 40 CCAB CN(CCOc1cccc(Cl)c1)C(=O)[C@@H]1C[C@H](O)CN1 37802279 PEBFSAZAWPQCKS-AAEUAGOBSA-N 298.770 0.900 0 40 CCAB COC(=O)CCCNC(=O)CN1CCCCCC1 48343695 JQSBINNMODOUKE-UHFFFAOYSA-N 256.346 0.932 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)N[C@H](C)c1ccccc1 4682265 NIGFWPNPJZTESU-PWSUYJOCSA-N 264.325 0.751 0 40 CCAB O=C1CCCN1CC(=O)N1CCCC[C@@H]1Cn1cccn1 71865059 JFMHFXHUWUFORB-CYBMUJFWSA-N 290.367 0.887 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)CC[C@@H]2CCCO2)CC1 71871221 NNKRZHRAHIVTLV-OLZOCXBDSA-N 270.373 0.471 0 40 CCAB C[C@H]1Cc2ccccc2N1CC(=O)N1CCNC1=O 7587595 IUZJAHCJUUKMFP-JTQLQIEISA-N 259.309 0.989 0 40 CCAB COCCNC(=O)N(C)[C@@H]1CCC[C@H]1S(C)(=O)=O 83855546 PRCBNIXQKWJAQY-NXEZZACHSA-N 278.374 0.240 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)N1CCC(C2OCCO2)CC1 69260870 YAYAMGPHDOBYGZ-SNVBAGLBSA-N 299.371 0.306 0 40 CCAB CC[C@H](C)C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 71185215 UQYLTPSPWXGAHP-QWRGUYRKSA-N 276.402 0.820 0 40 CCAB Cn1cc(CCC(=O)N2CCC[C@H](n3cncn3)C2)cn1 72272138 AYZZPQBFPBVNFV-ZDUSSCGKSA-N 288.355 0.808 0 40 CCAB C[C@H]1CN(c2ncc(S(N)(=O)=O)s2)C[C@@H](C)O1 95957776 GYGWRXMIWVNFBV-KNVOCYPGSA-N 277.371 0.404 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)c1ccnc(-n2cncn2)c1 89938745 TZHBXRXWEJKBKZ-NSHDSACASA-N 286.339 0.438 0 40 CCAB C[C@@H]1NC(=O)NC2=C1C(=O)N(CCCCC(=O)O)C2 22115237 RGOJLERKGWQWHU-ZETCQYMHSA-N 267.285 0.039 0 40 CCAB COC(=O)[C@@H](CN)Cc1ccc(OC)c(OC)c1 20579436 NJBRYMXBBIKKMO-SNVBAGLBSA-N 253.298 0.994 0 40 CCAB CSc1ncc(CN[C@@H](C)P(=O)(O)O)cn1 218773353 WBLPSIZLZRXHNY-ZCFIWIBFSA-N 263.259 0.812 0 40 CCAB O=c1c2cnc3ncnn3c2ccn1-c1nccs1 36125532 FHJWPHXWYVTNLE-UHFFFAOYSA-N 270.277 0.885 0 40 CCAB COc1cccc(O[C@@H](C)C(=O)NCCCO)c1 32647965 HOXDOBSEOGDHHU-JTQLQIEISA-N 253.298 0.961 0 40 CCAB O=c1oc(-c2cccs2)nn1CC1(O)CCNCC1 35605680 CXYKAGUOZXWQBN-UHFFFAOYSA-N 281.337 0.679 0 40 CCAB CC(=O)N[C@H](C(N)=O)c1nnc(-c2ccccc2)o1 32624382 IJOQKXCVMBGWFK-SECBINFHSA-N 260.253 0.399 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CO 218422061 MCLNCOFIIYRDIX-AXFHLTTASA-N 275.757 0.540 0 40 CCAB COCCN1CCN(c2ncnc3c2cnn3C)C[C@@H]1C 69951261 UUNLPMXCOYMQLA-NSHDSACASA-N 290.371 0.520 0 40 CCAB Cc1nnc(N2CCN(C(=O)c3ccon3)CC2)nc1C 225446077 DLBAEPOXNMRBAH-UHFFFAOYSA-N 288.311 0.439 0 40 CCAB CC(C)c1c(I)[nH]c(=O)[nH]c1=O 98175219 XYCZGPVVMZJRJK-UHFFFAOYSA-N 280.065 0.791 0 40 CCAB COCCNC(=O)NC[C@@H](O)c1ccc(N(C)C)cc1 90611968 KQIOQCXHUVVVPV-CYBMUJFWSA-N 281.356 0.732 0 40 CCAB CCOC(=O)[C@](C)(NC(=O)Cn1cccn1)C(C)C 96412235 IFNDETWXDXPKRN-CYBMUJFWSA-N 267.329 0.977 0 40 CCAB O=C1N[C@]2(CCNC2)C(=O)N1Cc1ccc(F)cc1 98212695 RTSMHBVKXQWVQV-ZDUSSCGKSA-N 263.272 0.610 0 40 CCAB CC(C)(C)[C@]1(CS(C)(=O)=O)OC[C@@H](CO)O1 96531749 ORRIVGVNVWHZTP-PSASIEDQSA-N 252.332 0.181 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)NCCn1nccn1 238897084 RDPCXEUHFLDGKV-UHFFFAOYSA-N 284.316 0.704 0 40 CCAB CCO[C@@H]1C[C@@H](NC(=O)c2n[nH]c(=O)[nH]2)C1(CC)CC 96454981 XBJSZXRODQWNHY-RKDXNWHRSA-N 282.344 0.812 0 40 CCAB CN1CC[C@H]2CN(C(=O)Cc3cccnc3)C[C@@]2(F)C1=O 96205726 MLHBHBFPTMNXDN-WFASDCNBSA-N 291.326 0.653 0 40 CCAB O=C(COC[C@@H]1CNCc2nccn2C1)N1CCCC1 96059132 HWVBFWFOAQKYGY-GFCCVEGCSA-N 278.356 0.242 0 40 CCAB CN(C)C(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CNC2 96251161 ODKFWQRJCLCVNH-BXUZGUMPSA-N 275.356 0.123 0 40 CCAB O=C(Nc1ccc(-n2cncn2)nc1)N1CCC(O)CC1 48132531 QXOPDRGTCYDHNR-UHFFFAOYSA-N 288.311 0.651 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CNS(C)(=O)=O)s1 48960518 GKWOQLJMQQHUTN-UHFFFAOYSA-N 298.411 0.048 0 40 CCAB Cc1ccc(OCCNC(=O)N2CCO[C@@H](CO)C2)cc1 78827611 NRRGYYIYLPIJTD-CQSZACIVSA-N 294.351 0.777 0 40 CCAB NC(=O)[C@]1(F)CCN(c2cc(C(F)(F)F)ncn2)C1 1889059902 GAXBRHYEAQITEI-VIFPVBQESA-N 278.209 0.899 0 40 CCAB CC(C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1 5977090 RPZRMYNDFCYSMD-SNVBAGLBSA-N 270.354 0.878 0 40 CCAB C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(C)=C1C(=O)C=C(CO)[C@H]12 5416256 VJQAFLAZRVKAKM-WTDIUWLJSA-N 276.288 0.283 0 40 CCAB endogenous,in-man Cc1noc(CN2CCCC[C@H]2CNS(C)(=O)=O)n1 30589686 NEGXAIFBMLTEQX-JTQLQIEISA-N 288.373 0.282 0 40 CCAB COCCCNC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 36644322 RLGAJVPBSCSKNV-CABZTGNLSA-N 272.370 0.593 0 40 CCAB CNC(=O)N1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 98019322 PFXJTWJOKKXOPT-ZIAGYGMSSA-N 275.352 0.911 0 40 CCAB NC(=O)C1CCN(CC(=O)NCCc2ccccc2)CC1 6222993 NCGKALDZUIHPDM-UHFFFAOYSA-N 289.379 0.543 0 40 CCAB O=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(S)c12 100510081 BOSNBKBZUBMANA-UHFFFAOYSA-N 276.321 0.981 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCc1ccoc1 53039809 BWHIGIKNIUIBAG-UHFFFAOYSA-N 299.286 0.599 0 40 CCAB CC(C)C(=O)NCCNS(=O)(=O)N1CCCCCC1 22412535 OEQUCOSMVZLTAL-UHFFFAOYSA-N 291.417 0.469 0 40 CCAB Cc1ccc(Cl)c(OCC(=O)N2CCNC(=O)C2)c1 23418494 VBZODZVJLYPHCE-UHFFFAOYSA-N 282.727 0.986 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)[C@@H](CN)c2ccccc2)C1 61612104 XRSWFKHEIGWZFO-GJZGRUSLSA-N 289.379 0.856 0 40 CCAB CC1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1 219530 LVIDFODHBFCHRB-GFCCVEGCSA-N 288.413 0.917 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC2CC2)cc1 479652 YEJITJRUKQQCOG-SNVBAGLBSA-N 282.365 0.940 0 40 CCAB Cc1cc(C)nc(N2CCN(S(C)(=O)=O)CC2)n1 1361535 LHAFRTJYTRFSIT-UHFFFAOYSA-N 270.358 0.175 0 40 CCAB COC(=O)CCN(CC(=O)NC(=O)NC1CC1)CC(C)C 58182126 UPRYPZYOGIKUDC-UHFFFAOYSA-N 299.371 0.496 0 40 CCAB C[C@H]1CCC[C@H]1OC[C@H](O)CN1CCN(CCO)CC1 22823126 CYSUXZOTEMFZIJ-RRFJBIMHSA-N 286.416 0.162 0 40 CCAB COc1c(CN[C@H]2CCS(=O)(=O)C2)c(C)nn1C 58381177 NSQBQHHPUCAKPT-VIFPVBQESA-N 273.358 0.014 0 40 CCAB O[C@@]12C[C@@H]([C@@H]3CO[C@@H]1O3)n1nc(C(F)(F)F)nc1N2 100602351 JAJQCHRNDZFNPR-QXCXTELSSA-N 278.190 0.097 0 40 CCAB CCOC(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1 2732282 KWHIEIVCWBRNNB-UHFFFAOYSA-N 287.293 0.226 0 40 CCAB COC(=O)[C@@H](C)[C@@H](C)OC(=O)C1CCN(C(C)=O)CC1 95432673 RSMIRXUVRIOXGZ-VHSXEESVSA-N 285.340 0.986 0 40 CCAB O=C(O)Cc1csc(NC(=O)[C@H]2COCCO2)n1 37433752 OOCGKWHLNYGFDP-SSDOTTSWSA-N 272.282 0.124 0 40 CCAB O=C(O)CCCNC(=O)c1ccc2c(c1)OCC(=O)N2 37434236 SJMDMWRSMMHYKI-UHFFFAOYSA-N 278.264 0.612 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NC2CC2)C[C@@H](C)O1 12689674 KWPBDYAGGDBLMS-DTORHVGOSA-N 255.318 0.084 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccn1C 3302533 BOFFDYXMFYGJDR-MRVPVSSYSA-N 267.285 0.416 0 40 CCAB Cc1noc(C)c1S(=O)(=O)Nc1ccn(C)n1 28233002 QPKOSHVMEFPKRT-UHFFFAOYSA-N 256.287 0.826 0 40 CCAB C[C@H]1CN(CCNC(=O)c2ccnn2C)C[C@H](C)O1 63537331 IZKJQOAFBHJYMM-QWRGUYRKSA-N 266.345 0.259 0 40 CCAB CS(=O)(=O)NCCCSc1cccc[n+]1[O-] 49372490 DYJXAFOPVWJGTB-UHFFFAOYSA-N 262.356 0.351 0 40 CCAB CCOC(=O)c1nnsc1N1CCN(C)CC1 4478124 QXIQRYLWEUBMLJ-UHFFFAOYSA-N 256.331 0.467 0 40 CCAB O=C(CCn1c(=O)sc2ccccc21)Nc1nnn[nH]1 6670452 UMQHKONPVKIWAD-UHFFFAOYSA-N 290.308 0.605 0 40 CCAB O=C(NCC(=O)N1CC[C@@H](O)C1)c1cc(F)cc(F)c1 96469197 QZPVYPTXWTWEQO-LLVKDONJSA-N 284.262 0.288 0 40 CCAB CNC(=O)CCN1CCC[C@H](Cc2nccn2C)C1 90003950 DNRFUNKWISLNKD-GFCCVEGCSA-N 264.373 0.811 0 40 CCAB Cc1nnc(SCC(=O)N2CCNC2=O)s1 7192636 IARUQQAGKYKWHV-UHFFFAOYSA-N 258.328 0.490 0 40 CCAB CN1CC[C@H](C(=O)N2CCC(Nc3cccnn3)CC2)C1 71871684 NYAHGRUJPQOFOO-LBPRGKRZSA-N 289.383 0.831 0 40 CCAB O=C(CN1CCC[C@H]1Cn1cncn1)Nc1nccs1 71875154 XMEOLIBPMAXYCR-JTQLQIEISA-N 292.368 0.838 0 40 CCAB COc1cccc(C[C@H](C)NC(=O)c2n[nH]c(=O)[nH]2)c1 71903231 NDCLADHOINBUGG-QMMMGPOBSA-N 276.296 0.468 0 40 CCAB O=C(Cn1cnnn1)N[C@@H]1CCC[C@@H]1Oc1ccccc1 89845742 HJTZWKBFGIGBMD-OLZOCXBDSA-N 287.323 0.789 0 40 CCAB COc1ccc(NC(=O)C[C@H](NCCN)C(=O)O)cc1 39715042 PEZKUALFVLADAM-NSHDSACASA-N 281.312 0.025 0 40 CCAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC(O)CC1 33040083 KCAAVCZGRXTUGW-CYBMUJFWSA-N 291.351 0.640 0 40 CCAB NC(=O)CN1CCO[C@H](COc2ccccc2Cl)C1 217483921 ZRQAYTDIHGDDCI-JTQLQIEISA-N 284.743 0.905 0 40 CCAB CN(C)c1ccc(C2CCN(CC(N)=O)CC2)nc1 72363754 MTHNUNJPRDQWAY-UHFFFAOYSA-N 262.357 0.812 0 40 CCAB O=S(=O)(N[C@@H](CO)Cc1ccccc1)C1CC1 80936034 LWHVFARAXYYOIH-LLVKDONJSA-N 255.339 0.672 0 40 CCAB O=C1OCC[C@H]1NS(=O)(=O)/C=C/c1ccccc1 96136900 JTZHFJPBRFNMJR-MXMFLMJRSA-N 267.306 0.892 0 40 CCAB COCc1cc(N2CC[C@@H](C(=O)O)C2)nc(C)n1 96516890 BPPPEFVASMTTEG-SECBINFHSA-N 251.286 0.842 0 40 CCAB Cc1cc(NC(=O)[C@@H](c2ccccc2)n2cnnn2)nn1C 95473735 QAOUTWWBDUNJRK-CYBMUJFWSA-N 297.322 0.943 0 40 CCAB CCN1CCNC(=O)C12CCN(Cc1cccnc1)CC2 96230417 RTMCSEDVPYEIFJ-UHFFFAOYSA-N 288.395 0.868 0 40 CCAB O=C(c1cscn1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257292238 QKPPWZVYPIGUDY-JQWIXIFHSA-N 268.338 0.899 0 40 CCAB CN1C(=O)CO[C@H]2CCN(Cc3nccs3)CC[C@@H]21 257269281 MPIIBVKWDSLHLG-QWRGUYRKSA-N 281.381 0.965 0 40 CCAB O=C(NCCn1cnc(C2CC2)cc1=O)c1cccnc1 390828625 SJEVAMLCUDJBED-UHFFFAOYSA-N 284.319 0.946 0 40 CCAB CNC(=O)CC[C@]1(OC)CCCN(Cc2ncc[nH]2)C1 585275240 AXHIOWKSSWFPAT-CQSZACIVSA-N 280.372 0.917 0 40 CCAB CC(=O)N1CC(C(=O)NCCc2cccs2)C1 70816371 GXXGEKJISAVNEH-UHFFFAOYSA-N 252.339 0.885 0 40 CCAB CC(C)N1C(=O)C[C@H]2[C@H](CNS(C)(=O)=O)[C@@H](C)C[C@H]21 1775964366 KHCAODODQNUEIA-NNYUYHANSA-N 288.413 0.817 0 40 CCAB biogenic,in-vitro CC[C@@H]1CN(C(=O)CSc2nc(C)n[nH]2)CCO1 49151777 VIOILTZUNHRBSB-SECBINFHSA-N 270.358 0.843 0 40 CCAB Cn1ccs/c1=N\C(=O)c1ccc(OCC(N)=O)cc1 52526210 QIQGJEDSECQPJU-SQFISAMPSA-N 291.332 0.692 0 40 CCAB CSCC(=O)N1CCC2(CCCNC2=O)CC1 108532590 GYMKUXOEWKZQGH-UHFFFAOYSA-N 256.371 0.868 0 40 CCAB CCN(CC)CCCN1CCS(=O)(=O)C[C@H]1C 191793860 DKJMFSUSNCPPDP-GFCCVEGCSA-N 262.419 0.837 0 40 CCAB O=C1CCN(C[C@H](O)c2ccccc2F)CCN1 65955069 SYPHKQXNADNVJY-LBPRGKRZSA-N 252.289 0.681 0 40 CCAB Cc1cnc(N2CC(CN(C)S(C)(=O)=O)C2)nc1 1888844301 SHSFNPZYZJDVHN-UHFFFAOYSA-N 270.358 0.113 0 40 CCAB CCOc1ccc(Oc2nc(N)nc(N(C)C)n2)nn1 5051210 RRVKHLIRERPLKB-UHFFFAOYSA-N 277.288 0.501 0 40 CCAB CN(C)[C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 4280044 RELCLAYHXOXCQR-JTQLQIEISA-N 252.270 0.736 0 40 CCAB O=S(=O)(NC1[C@H]2CNC[C@H]12)c1c[nH]c2ncccc12 103657113 ZFRJDNOECJJKQN-IUCAKERBSA-N 278.337 0.059 0 40 CCAB C[C@@H](O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O 5425154 BCHACWAJZOMXHR-AMIZOPFISA-N 276.292 0.661 0 40 CCAB CCN(CC)C(=O)c1cc(S(N)(=O)=O)ccc1OC 8475374 LWXOHNYGHYDQMF-UHFFFAOYSA-N 286.353 0.825 0 40 CCAB Cn1nccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O 36902988 UUMIYONWXGMXEL-LLVKDONJSA-N 273.292 0.846 0 40 CCAB O=C(NC[C@H]1CC[C@]2(CNCCOC2)O1)c1cccnc1 247508449 SGLRJNAUPFIAPZ-UKRRQHHQSA-N 291.351 0.349 0 40 CCAB COc1ccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)cc1 4451493 PQEQQMOERRTKEW-JOYOIKCWSA-N 281.333 0.845 0 40 CCAB O=C1C=C(N2CCC(O)CC2)C(=O)N1c1ccccc1 4770845 TXLJEYVTOTZCMT-UHFFFAOYSA-N 272.304 0.900 0 40 CCAB CCC(=O)N[C@@H]1CCc2onc(CN3CCOCC3)c2C1 2055730318 WOTMYSHXBHGDGZ-LLVKDONJSA-N 293.367 0.890 0 40 CCAB O=C(NCc1nccc(N2CCOCC2)n1)c1cccnc1 207977470 XGSHJMWCEVSWNO-UHFFFAOYSA-N 299.334 0.638 0 40 CCAB COCCNC(=O)N[C@H]1CCN(c2ccccn2)C1 126377372 LIGGAZGVEHNZGO-NSHDSACASA-N 264.329 0.606 0 40 CCAB CCOC(=O)C[C@H](C(=O)OCC)C(=O)C(=O)OCC 100010093 QQVOSUPWYRHKJF-QMMMGPOBSA-N 274.269 0.251 0 40 CCAB O=C(NCc1ccco1)C1=NN(c2ccccc2)C(=O)CN1 32633055 ZKHUJGUCRXJEIU-UHFFFAOYSA-N 298.302 0.846 0 40 CCAB COc1ccc2c(CC(=O)NCC(=O)O)cc(=O)oc2c1 491019 BZWCTSYGSLDZHK-UHFFFAOYSA-N 291.259 0.545 0 40 CCAB biogenic O=C(O)[C@H]1CCCC[C@@H]1C(=O)NN1CCOCC1 484082 BUEGOBZNNRGGOC-UWVGGRQHSA-N 256.302 0.241 0 40 CCAB OCCN1CCN(C[C@H](O)c2ccccc2)CC1 22038001 XTXFFQPDGVOZSO-AWEZNQCLSA-N 250.342 0.330 0 40 CCAB O=C(NC[C@@H]1CCOC1)[C@H]1CC(=O)N(Cc2ccco2)C1 41937656 LVLUEXKBCNWSLY-RYUDHWBXSA-N 292.335 0.781 0 40 CCAB C[S@@](=O)c1ccc(C(=O)N2CCC[C@@H](C(N)=O)C2)cc1 42379675 VPTVQCRWNUUWPO-GIPWTMENSA-N 294.376 0.762 0 40 CCAB CC(C)Cc1noc(CN(C)CC(=O)N(C)C)n1 42679701 GBBVCLFYGGCAEB-UHFFFAOYSA-N 254.334 0.788 0 40 CCAB C[C@@H](CNS(C)(=O)=O)N1C[C@@H](C)O[C@H](C)C1 58045421 QDMYPRKRRPHHSX-IVZWLZJFSA-N 250.364 0.033 0 40 CCAB Ic1cnc(N2CCNCC2)nc1 26898748 DITGPXZBELUIBR-UHFFFAOYSA-N 290.108 0.491 0 40 CCAB C[C@H](CO)NC(=O)NCc1cccnc1N(C)C 44953905 MOOBQUBKBHQYKH-SECBINFHSA-N 252.318 0.328 0 40 CCAB CC(=O)NC(=S)Nc1ccc2c(c1)C(=O)N(C)C2=O 9064221 NRKNWOXCLWLJGN-UHFFFAOYSA-N 277.305 0.745 0 40 CCAB O=C1NCCCC[C@H]1Sc1nc2ncccn2n1 10425510 WKDAQLLUXCPHJY-MRVPVSSYSA-N 263.326 0.885 0 40 CCAB C[C@@H](NC(=O)c1cscn1)[C@@H](C)N1CCOCC1 104600635 AVJZNOYLLUNYLP-NXEZZACHSA-N 269.370 0.982 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1 2656423 LBUSREIZWCQXBJ-UHFFFAOYSA-N 257.267 0.252 0 40 CCAB Cn1ncc(Br)c1[C@@H]1N[C@H](C(=O)O)CS1 2784769 LTVOQAMEINQNNA-CAHLUQPWSA-N 292.158 0.971 0 40 CCAB CN(C)CCNS(=O)(=O)c1ccc(F)cc1F 3338935 SBYKFIZVNSWIOU-UHFFFAOYSA-N 264.297 0.805 0 40 CCAB O=C(O)[C@H]1CCN(C2=NS(=O)(=O)c3ccccc32)C1 62133165 DIMUJPMWCNNFRY-QMMMGPOBSA-N 280.305 0.542 0 40 CCAB COC(=O)[C@@H](NC(=O)N1CCC(C(N)=O)CC1)C(C)C 5269731 LDIIFJPDCXDLJD-JTQLQIEISA-N 285.344 0.091 0 40 CCAB COCc1cc(C(=O)N2CCN(C)[C@@H](C)[C@@H]2C)no1 95458100 LKBWOWSBUUSZRY-UWVGGRQHSA-N 267.329 0.986 0 40 CCAB C[C@H](Sc1nnc2ccccn12)C(=O)NC(N)=O 8245053 HZTXNWRMMXYCOW-LURJTMIESA-N 265.298 0.405 0 40 CCAB CCOC(=O)[C@]1(CC)C[C@@H](CSC(=N)N)OC1=O 8553000 PCNYWKNVPTYZLX-CPCISQLKSA-N 274.342 0.888 0 40 CCAB CN1C(=O)c2ccc(C(=O)NC3=NCCS3)cc2C1=O 18052089 IJKLDWZGQNVCIU-UHFFFAOYSA-N 289.316 0.745 0 40 CCAB Cn1nc2c(cc1=O)CN(c1ncnc3c1CCC3)CC2 72302210 AXCMVPNKVNTUPE-UHFFFAOYSA-N 283.335 0.622 0 40 CCAB COCc1nn(C[C@H](O)c2cccc(F)c2)c(=O)o1 89420493 QJOHWOJJWXKLNF-JTQLQIEISA-N 268.244 0.855 0 40 CCAB Cc1cc(C)c(CNC(=O)NCc2ccnn2C)c(=O)[nH]1 75111240 BORPULJDOBYGOH-UHFFFAOYSA-N 289.339 0.725 0 40 CCAB O=C(NCCN1CCOCC1)c1noc2c1CCCC2 20160663 XBSONHPXOXCTNG-UHFFFAOYSA-N 279.340 0.615 0 40 CCAB C[C@H](N)C(=O)N(Cc1ccc(Cl)nn1)C1CC1 79435873 ZJSVTDRTWJUBKK-ZETCQYMHSA-N 254.721 0.968 0 40 CCAB CCCC(=O)N([C@@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)OC 32641308 GBKGIDYJKWQGTM-NXEZZACHSA-N 291.369 0.364 0 40 CCAB Cn1nc([C@@H]2CCCN(S(C)(=O)=O)C2)c2nccnc21 72380831 GVBXJPSZLPGXFI-SECBINFHSA-N 295.368 0.502 0 40 CCAB CC(=O)N1CC[C@@H](c2nn(CCN)c3nccnc23)C1 77010480 XUQARIJCPHURQK-SNVBAGLBSA-N 274.328 0.121 0 40 CCAB Cc1nc([C@H]2CCCN(C(=O)CO)C2)cc(N(C)C)n1 72385960 VVFAWBFFURVUDD-NSHDSACASA-N 278.356 0.549 0 40 CCAB CS(=O)(=O)c1cn(CC(=O)O)nc1Br 218305392 MWTPGGBOQYSBKK-UHFFFAOYSA-N 283.103 0.134 0 40 CCAB COCCc1nnc(SCc2ccncc2)n1N 79107206 LOSAITBYCABURO-UHFFFAOYSA-N 265.342 0.868 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)Cc2ccccc2)CCO1 72355816 XMKGJFPQYUZGOW-HNNXBMFYSA-N 276.336 0.593 0 40 CCAB O=C(c1ccc(CN2C(=O)CNC2=O)cc1)N1CCCC1 17356383 CKXGXUHPWYZDBF-UHFFFAOYSA-N 287.319 0.974 0 40 CCAB Cc1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c(N)n1 49410846 QUTMTXPDQFGNEX-UHFFFAOYSA-N 276.271 0.912 0 40 CCAB CC1=CC(=O)N=C2C=C(N3C(=O)C=CC3=O)C=C[C@H]12 83434050 DXONHLXZQJFCBG-SNVBAGLBSA-N 254.245 0.909 0 40 CCAB COc1ccc(=O)n(Cc2cc(-c3cnn(C)c3)no2)n1 194567833 KGYZTBJXFRUVME-UHFFFAOYSA-N 287.279 0.689 0 40 CCAB COCCN1CCCN(C(=O)C2CC=CC2)CC1=O 191249607 PBKPPVWYBLWPMV-UHFFFAOYSA-N 266.341 0.660 0 40 CCAB COC[C@@H]1CN(C(=O)c2ccnnc2)Cc2nccn2C1 96086771 RVLXYVGVZHHPER-NSHDSACASA-N 287.323 0.592 0 40 CCAB Cn1c(O)c([C@@H]2NCCc3ccccc32)c(=O)[nH]c1=O 97953240 KKSMMWOXGHVELI-LLVKDONJSA-N 273.292 0.014 0 40 CCAB biogenic Cc1cc(=O)c(OCC(=O)Nc2cnn(C)c2)c[nH]1 95480026 IDTBRQFWWMMBRO-UHFFFAOYSA-N 262.269 0.434 0 40 CCAB CCOC(=O)CN1C[C@@H](NC(=O)OC(C)(C)C)CC1=O 95630435 ZETKZNHGSXBBDS-VIFPVBQESA-N 286.328 0.675 0 40 CCAB O=C(N1CCCO1)[C@]12COC[C@H]1CN(c1ncccn1)C2 96209060 HQOQSAQZBMPQFV-BXUZGUMPSA-N 290.323 0.093 0 40 CCAB C[C@H](NS(=O)(=O)N(C)C)[C@@H](O)c1ccc(F)c(F)c1 95433365 MHMRBUBIPGJQOD-WRWORJQWSA-N 294.323 0.783 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1c1nc(C)cc(C)n1 248022998 VFXYSGKHRMRJKB-ZDUSSCGKSA-N 291.399 0.738 0 40 CCAB COCC[C@@H]1CCOC12CN(C(=O)CN(C)C)C2 247946944 BCKCKYHJCAZGAX-LLVKDONJSA-N 256.346 0.202 0 40 CCAB Cc1cc(NC(=O)NC[C@H](O)CN2CCCCC2)n(C)n1 43432523 YKDQIQIXMGZSLI-LBPRGKRZSA-N 295.387 0.697 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)c2cccnc2OC)CCO1 257280138 OJPSTHATDBKQNU-CQSZACIVSA-N 293.323 0.067 0 40 CCAB CS(=O)(=O)N1C[C@H]2CC[C@H](Cc3cncnc3)[C@H]2C1 257259191 KXGXDICIUSZVKB-JHJVBQTASA-N 281.381 0.937 0 40 CCAB COCCN1CCC[C@]2(C1)CN(c1ncccn1)C2=O 585099693 YLJYDPJUZOXQRG-AWEZNQCLSA-N 276.340 0.552 0 40 CCAB CCN(CC)C(=O)[C@H]1CSCN1S(=O)(=O)N(C)C 69372949 GVHTXFZKNQJICQ-SECBINFHSA-N 295.430 0.036 0 40 CCAB CNC(=O)NC(=O)CCn1nnc(-c2cccc(F)c2)n1 31737182 DLFKSNBIZPOBNH-UHFFFAOYSA-N 292.274 0.325 0 40 CCAB Nc1nc(Cl)cc(Nc2cnn(CCO)c2)n1 49322234 VXLHPIMDRURSNU-UHFFFAOYSA-N 254.681 0.645 0 40 CCAB CCCc1nc(CN2C(=O)C(=O)N(CC)C2=O)no1 58166027 URTZACTZMULDPD-UHFFFAOYSA-N 266.257 0.333 0 40 CCAB COC[C@H](NC(=O)C(C)(C)c1cccs1)C(N)=O 89388537 FEOJDSOHZFOBHX-QMMMGPOBSA-N 270.354 0.642 0 40 CCAB Cc1n[nH]c(NC(=O)c2c(Br)cnn2C)n1 693455511 TZPSXRQJKRXDDA-UHFFFAOYSA-N 285.105 0.861 0 40 CCAB CC(C)[C@H](N)C(=O)N(c1ccc(CO)cc1)[C@@H](C)C(N)=O 1776011250 WHVXLQHETRACEA-GWCFXTLKSA-N 293.367 0.369 0 40 CCAB Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)on1 11693213 MTXTUWKGLDWCFM-UHFFFAOYSA-N 281.293 0.883 0 40 CCAB Cc1nc2ccccc2c2nn(CC(=O)NC3CC3)c(=O)n12 12144981 SFYJTAXBNQYSCA-UHFFFAOYSA-N 297.318 0.631 0 40 CCAB C[C@H](CNC(=O)c1cnn2cccnc12)N1CCOCC1 19719873 ZRZLNOVPCBTEHQ-LLVKDONJSA-N 289.339 0.180 0 40 CCAB OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)CN1CCCC1CCCCC1 22055289 WAOKCSPMSBLULX-KBUPBQIOSA-N 287.400 0.106 0 40 CCAB in-vitro Cc1cc(CN2CCO[C@H](C(=O)NC3CC3)C2)on1 1889070795 ZOBPLZPWWVWDLD-LBPRGKRZSA-N 265.313 0.462 0 40 CCAB O=C1CN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CCN1 32820556 WIOVGSQIAYIFLI-LLVKDONJSA-N 280.711 0.602 0 40 CCAB CN1C[C@H]2CN(C(=O)c3cncs3)CC[C@@H]2OCC1=O 2037984491 CHRCOWDOOZUZHT-UWVGGRQHSA-N 295.364 0.462 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2C(=O)C2(F)CC2)N1c1cncnc1 1565542709 JNHKOUIQXDLEFC-WDEREUQCSA-N 290.298 0.685 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)c3cc[nH]c3)C[C@H]21 1565550079 OSDOMJKRPMNDOT-OLZOCXBDSA-N 263.341 0.948 0 40 CCAB CC(=O)N1c2ccc(C)cc2C2=NNC(S)=N[C@]21O 2481546 ZDFUSYVTOLHSBM-GFCCVEGCSA-N 276.321 0.601 0 40 CCAB CS(=O)(=O)N[C@@H]1CCc2onc(CN3CCCC3)c2C1 2055745749 XSDYWARQGKFOMT-SNVBAGLBSA-N 299.396 0.677 0 40 CCAB O=C(NCC[C@@H](O)c1ccsc1)C(=O)Nc1ccon1 217540280 MFOQXMMUTQFTOY-SECBINFHSA-N 295.320 0.915 0 40 CCAB O=C(NCCOc1ccc(F)cc1)C(=O)Nc1ccon1 38490191 RGVRRSIUXAZNDD-UHFFFAOYSA-N 293.254 0.947 0 40 CCAB CC(C)(C)C(=O)N1CC(CN2C(=O)COC2=O)C1 575616132 JNYTYLNCXHNYFI-UHFFFAOYSA-N 254.286 0.470 0 40 CCAB CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O 4557160 PBOUVYGPDSARIS-BDAKNGLRSA-N 262.375 0.682 0 40 CCAB endogenous,in-man C[C@@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)O 1576308 BZNDDHWTEVCBAD-RNFRBKRXSA-N 260.290 0.489 0 40 CCAB COc1ccc(CC(=O)NS(C)(=O)=O)c(OC)c1 40543821 FRNRGSJSQNJXDD-UHFFFAOYSA-N 273.310 0.322 0 40 CCAB CCc1ccc(N2C[C@H](C(=O)NCC(=O)O)CC2=O)cc1 20201015 NLWOBLGILRFDRC-LLVKDONJSA-N 290.319 0.803 0 40 CCAB COCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1 40542302 VKAXROFMFWVKDV-UHFFFAOYSA-N 298.289 0.896 0 40 CCAB C[C@H]1[C@@H]2CCCN2CCN1c1nc(N)nc2[nH]ncc12 32577779 PEYIWMUFKDYMMY-WPRPVWTQSA-N 273.344 0.608 0 40 CCAB O=C(O)Cc1ccccc1NC(=O)[C@H]1COCCO1 53200265 QZPYGLCZUADFTH-LLVKDONJSA-N 265.265 0.668 0 40 CCAB Cc1nc2nc(N)nn2c(C)c1CC(=O)NCC1CC1 22971916 RSSNLEGEDZWYBO-UHFFFAOYSA-N 274.328 0.392 0 40 CCAB COC(=O)c1ccc(C(=O)NCCN2CCOCC2)s1 47629901 FREMNKFZXKLXSY-UHFFFAOYSA-N 298.364 0.597 0 40 CCAB COC[C@](C)(CCO)NC(=O)NC[C@@H]1CCCO1 79096023 RSSSPDWDSDJFQW-JQWIXIFHSA-N 260.334 0.252 0 40 CCAB CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@H]2[C@H](O)CO)O1 4829156 UISOMPJTKIBFPF-DOLQZWNJSA-N 262.302 0.011 0 40 CCAB Cc1ccc(N2C[C@H](NC(=O)NCCO)CC2=O)cc1 4359966 CSINXMNXHAWZPZ-LLVKDONJSA-N 277.324 0.392 0 40 CCAB Cc1csc(=O)n1CCC(=O)NC[C@H]1CCCO1 27396605 NVLGRMABYRNJSS-SNVBAGLBSA-N 270.354 0.904 0 40 CCAB CCCS(=O)(=O)NC[C@H](C)CN1CCCC1=O 58005453 VEXDXSUABRSGDN-JTQLQIEISA-N 262.375 0.574 0 40 CCAB C[C@H](C(N)=O)N1CCN(C(=O)CCc2ccccc2)CC1 58370760 MCPSSGIICWNSKF-CYBMUJFWSA-N 289.379 0.637 0 40 CCAB O=C(C1=COCCC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 58432122 MXRSVPWEFLHEKE-CYBMUJFWSA-N 294.351 0.531 0 40 CCAB COC(=O)c1cccnc1-n1c(=O)[nH]c2ncccc2c1=O 2461969 YKSKWEGIECUNFI-UHFFFAOYSA-N 298.258 0.256 0 40 CCAB COCCN1C(=O)C=C(Nc2ccc(C(=O)O)cc2)C1=O 11613106 WLIGMFUWZBDMPZ-UHFFFAOYSA-N 290.275 0.696 0 40 CCAB COCCCC(=O)N1CCCC[C@H]1CNS(C)(=O)=O 58095322 QAYJXZZCHXHUMP-NSHDSACASA-N 292.401 0.343 0 40 CCAB NC[C@H]1CN(C(=O)c2ccc(F)c(F)c2F)CCO1 11887422 DKQQDTSINKTGHL-ZETCQYMHSA-N 274.242 0.904 0 40 CCAB C[C@@H](C(=O)NCCN1CCC[C@@H](C)C1)n1cncn1 60524437 XPHIHSRGOBNVIZ-NEPJUHHUSA-N 265.361 0.687 0 40 CCAB CCOC(=O)[C@H]1CCCCN1C(=O)C1=NN(C)C(=O)CC1 60292815 AZSJOFZGYXOHKE-LLVKDONJSA-N 295.339 0.539 0 40 CCAB CCOCCCNC(=O)NCCCn1ccnc1 60895277 JRGWEMNGTFDWKP-UHFFFAOYSA-N 254.334 0.999 0 40 CCAB CC1CCN(C(=O)CN2CCCC[C@H]2C(N)=O)CC1 48230573 SYQHGVMWWRZROJ-LBPRGKRZSA-N 267.373 0.585 0 40 CCAB C[C@H]1CN(Cn2nc3n(c2=O)CCCCC3)C[C@@H](C)O1 21958852 ZNSYYDGUOQWBKX-TXEJJXNPSA-N 280.372 0.838 0 40 CCAB CCOC(=O)C1CCN(CCC(=O)N(C)OC)CC1 67172790 GPKMJNIOEABZDB-UHFFFAOYSA-N 272.345 0.671 0 40 CCAB O=C(O)c1cc(C(=O)O)c(S(=O)(=O)O)cc1C(=O)O 66325523 YTABKRGYUUVFFE-UHFFFAOYSA-N 290.205 0.028 0 40 CCAB CCNC(=O)CSc1ncc(C(=O)OCC)c(N)n1 9153501 FSOSYBITEURPCJ-UHFFFAOYSA-N 284.341 0.464 0 40 CCAB C[C@H]1CN(CCNC(=O)Cn2cccn2)C[C@H](C)O1 65417548 ACOCRISSZBOVEJ-RYUDHWBXSA-N 266.345 0.109 0 40 CCAB O=C(NCc1nnc2n1CCC2)NC[C@H]1CCCO1 65411466 UEFRMPDSHLXOJN-SECBINFHSA-N 265.317 0.203 0 40 CCAB O=C(N[C@@H]1C[C@@H](CO)OC1=O)OCc1ccccc1 4648852 QVXUXNOWETURTC-WDEREUQCSA-N 265.265 0.589 0 40 CCAB CC(C)n1nnnc1SCC(=O)N1C[C@H](C)O[C@@H](C)C1 9449395 TWBOUKSBVNKKKF-UWVGGRQHSA-N 299.400 0.982 0 40 CCAB CN(CCc1ccccn1)C(=O)CNC(=O)N1CCCC1 67017277 RODWNKNCGMHUHV-UHFFFAOYSA-N 290.367 0.888 0 40 CCAB CN1CCOC[C@@H]1C(=O)NCCCNc1ccccc1 95456884 WBOWDUHPPBCQJO-CQSZACIVSA-N 277.368 0.935 0 40 CCAB Cc1cccc(CS(=O)(=O)N(C)[C@H]2CCN(C)C2=O)c1 71915798 RNOCDUMYZVBHKY-ZDUSSCGKSA-N 296.392 0.987 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)Cn1nnc2ccccc21 89938112 PTDMEVNLHPJVKM-LLVKDONJSA-N 273.340 0.594 0 40 CCAB CC[C@@H]1CN(C(=O)c2ccon2)CCN1C[C@@H](C)O 89949215 VGQCIKVDEUPKRI-GHMZBOCLSA-N 267.329 0.592 0 40 CCAB CC(C)NC(=O)NC1CCN(CCN(C)C)CC1 75572528 WYDJWAPKGQEOKT-UHFFFAOYSA-N 256.394 0.720 0 40 CCAB Cn1cc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)nn1 38489090 BDRNWIYEWWOTDH-UHFFFAOYSA-N 295.324 0.439 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(c3ncnc4ccccc34)C2)N1 605697684 TZYLFWWWKXRCHS-AWEZNQCLSA-N 283.291 0.418 0 40 CCAB COCCOCCCn1c(=O)[nH]c2ccccc2c1=O 32906278 OKDSKOYHHWYODE-UHFFFAOYSA-N 278.308 0.743 0 40 CCAB COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 36428633 PHUWWGPOETXESC-QMMMGPOBSA-N 263.249 0.941 0 40 CCAB C[C@H]1CCCCN1C(=O)C1CN(S(=O)(=O)C2CC2)C1 70818098 QUILGSGCCOAKSO-JTQLQIEISA-N 286.397 0.811 0 40 CCAB COC(=O)[C@@H]1C[C@@H](n2cnnn2)CN1C(=O)OC(C)(C)C 38534512 OIDUWSVTMWZPMK-BDAKNGLRSA-N 297.315 0.397 0 40 CCAB C[C@H](N)C(=O)N1CC[C@@H](CNC(=O)OC(C)(C)C)C1 79409470 LMXQUWGOYXMJNM-UWVGGRQHSA-N 271.361 0.707 0 40 CCAB CC(C)[C@@H](N)c1nocc1C(=O)N1CCOCC1 72208415 JGXVKHCKAXQSBZ-SNVBAGLBSA-N 253.302 0.803 0 40 CCAB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218071245 YMHJIJLGGOWUDY-AGIUHOORSA-N 285.365 0.143 0 40 CCAB O=C(Cn1cc(Cl)cn1)NCC(=O)N1CCCC1 77957084 OJXVCWJQWHSJBE-UHFFFAOYSA-N 270.720 0.275 0 40 CCAB CC(=O)Nc1nnc([C@H](O)[C@H](O)c2ccc(N)cc2)s1 85399077 FIXNXBLTNZDBDY-NXEZZACHSA-N 294.336 0.846 0 40 CCAB Cn1cccc1-c1nnc(SCC(=O)O)n1C 228928651 IUDVCFGJQJVHGM-UHFFFAOYSA-N 252.299 0.997 0 40 CCAB COc1cc(N)c(S(=O)(=O)N(C)C)cc1OC 225171027 XFWKCQWJMFURCV-UHFFFAOYSA-N 260.315 0.536 0 40 CCAB CC(C)OCCS(=O)(=O)N1CCN(C2CCC2)CC1 96451043 CAOJPIWTTWDSQV-UHFFFAOYSA-N 290.429 0.911 0 40 CCAB CN(C)C[C@@H]1CO[C@@]2(COCCN(c3ncccn3)C2)C1 96240630 RCFJMPKLUOPPEM-HIFRSBDPSA-N 292.383 0.650 0 40 CCAB CS(=O)(=O)N1CCc2onc(Cn3cccc3)c2C1 96084848 LQQLNZKIABQQSW-UHFFFAOYSA-N 281.337 0.842 0 40 CCAB O=C(N1CCS(=O)(=O)CC1)N1CCC(F)(F)C1 335858391 WBOWVDMQOMHKDI-UHFFFAOYSA-N 268.285 0.178 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1cccc(F)c1 96522003 NRMQEDGOPZKMQH-QWRGUYRKSA-N 262.302 0.655 0 40 CCAB Cc1nc(N2CC[C@H](C(=O)O)C2)n(C)c(=O)c1C 96516784 VZJUCDVZMAPYSW-VIFPVBQESA-N 251.286 0.308 0 40 CCAB Cn1c2c(c(=O)n1C)CN(C(=O)c1cnccn1)CCC2 96201044 NDAQXZIOMBVVFQ-UHFFFAOYSA-N 287.323 0.102 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(Cc2cncnc2)CCO1 257223504 DXQCOWWZKURBAK-ZDUSSCGKSA-N 264.329 0.156 0 40 CCAB N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N1CCOCC1 257334632 YGSVEGPDMBPQQE-KBXIAJHMSA-N 278.352 0.227 0 40 CCAB C[C@@]1(c2cc[nH]n2)CCCN(S(=O)(=O)c2cn[nH]c2)C1 257313208 URKKLYSIRGPOMV-GFCCVEGCSA-N 295.368 0.875 0 40 CCAB CN(C)Cc1ccccc1CNC(=O)[C@]1(C)CNCCO1 257294264 QTHLKSXGDLBEFX-INIZCTEOSA-N 291.395 0.743 0 40 CCAB Cc1ccc(S(=O)(=O)NCCN2C(=O)COC2=O)cc1 575617193 TYTWQIFLYWAPGO-UHFFFAOYSA-N 298.320 0.252 0 40 CCAB O=C(c1ccnnc1)N1CC[C@@]2(CCCO2)C(=O)C1 585289977 YKINTKKFUDEICD-ZDUSSCGKSA-N 261.281 0.441 0 40 CCAB O=C1C[C@@H]2[C@H](CCN2C(=O)C2CC(O)C2)N1CC1CC1 585107674 QGRIXRHXPORLTB-IFWUJCSASA-N 278.352 0.369 0 40 CCAB CCS(=O)(=O)N1CCn2c(CCOC)cnc2[C@H]1C 585098720 XXOVXMLHNUMSSY-SNVBAGLBSA-N 287.385 0.798 0 40 CCAB CN(C)S(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 15420791 BMXTWQXSSZNZJO-UHFFFAOYSA-N 298.364 0.409 0 40 CCAB COCCN(CCOC)C(=O)Cc1cccc(N)c1 41140391 UKJLNGOSAOQAOF-UHFFFAOYSA-N 266.341 0.933 0 40 CCAB Cc1ccccc1CCC(=O)N[C@H]1CCC(=O)NC1=O 89754272 DVLODMDXOSUWGP-LBPRGKRZSA-N 274.320 0.849 0 40 CCAB COC[C@@H](O)CN(C)C[C@H](O)c1cccc(F)c1 96424667 QYRDPUZFLMJLPS-STQMWFEESA-N 257.305 0.798 0 40 CCAB CO[C@H]1[C@H](CNC(=O)c2ccco2)COC[C@H]1OC 1615131691 YMEADHSKYMAKJM-JLLWLGSASA-N 269.297 0.686 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1 168091831 WKVLWXBEDYOYLD-VPOLOUISSA-N 260.249 0.674 0 40 CCAB O=C(Nc1nncs1)[C@@H]1CN(c2nccs2)CCO1 607853067 GBBGNEWNNCUIIC-ZETCQYMHSA-N 297.365 0.839 0 40 CCAB CN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2 4854749 KMISCISEZQHBGH-NSHDSACASA-N 259.265 0.472 0 40 CCAB O=c1c2cccnc2ncn1CCCN1CCOCC1 19925078 GYLGNENYLKGXLZ-UHFFFAOYSA-N 274.324 0.514 0 40 CCAB O=C(CN1CSCC1=O)NCc1ccccc1 7916273 UIOBZEYZHAGCOQ-UHFFFAOYSA-N 250.323 0.836 0 40 CCAB Cc1cc(N2CCO[C@H](C(=O)NC3CC3)C2)ncn1 1889065433 VIDGPMUMWLVIHQ-NSHDSACASA-N 262.313 0.269 0 40 CCAB CN(C(=O)c1cccnc1)[C@@H]1CCS(=O)(=O)C1 4269660 XHABQCLENGJEQE-SNVBAGLBSA-N 254.311 0.341 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C(=O)c3cccnc3)C[C@@H]21 2037984844 PNDXHDYWGJGFAJ-STQMWFEESA-N 289.335 0.401 0 40 CCAB O=C(O)C[C@H]1N=C2c3ccccc3NC(=S)N2C1=O 424886 PMJDDDWRTVLZAH-MRVPVSSYSA-N 275.289 0.829 0 40 CCAB COc1c(/C=C/C(=O)NCCO)cc2c(c1OC)OCO2 15085956 XTRAVUVNFBIYHT-ONEGZZNKSA-N 295.291 0.554 0 40 CCAB O=S(=O)(NCCNc1ncccn1)c1ccccc1 32739801 GGKSZNLSBMSZLF-UHFFFAOYSA-N 278.337 0.867 0 40 CCAB CS(=O)(=O)c1cccc(Oc2ccc3nnnn3n2)c1 52332925 PGPIKIXYLKNQBS-UHFFFAOYSA-N 291.292 0.715 0 40 CCAB CCN(C[C@@H]1CCOC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 42869887 JVRGLIRWVOZBOF-WDEREUQCSA-N 290.385 0.242 0 40 CCAB O=C(C[C@H]1NC(=O)NC1=O)Nc1ccc(Cl)cc1 1123644 PBYFHMNCDIKICP-MRVPVSSYSA-N 267.672 0.877 0 40 CCAB CC(C)[C@H](C(=O)Nc1cccn(C)c1=O)N1CCCC1=O 79306766 OLNAWOXJWWMQIF-CYBMUJFWSA-N 291.351 0.971 0 40 CCAB Cn1c(=O)c2[nH]c(Nc3ccc(F)cc3)nc2n(C)c1=O 1409337 PGXSXTDTPGRYDX-UHFFFAOYSA-N 289.270 0.843 0 40 CCAB O=C(CCc1ccc(F)cc1)N1CCN(CCO)CC1 35116022 QBZUOUIHNOWKFD-UHFFFAOYSA-N 280.343 0.895 0 40 CCAB COC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@@H]1C[C@H]1C 35249219 BRJWXOZYIYRZRU-UTUOFQBUSA-N 298.383 0.853 0 40 CCAB Clc1ccc(-n2nnnc2CN2CCNCC2)cc1 26422809 ZCYUQYOJBIYMDU-UHFFFAOYSA-N 278.747 0.721 0 40 CCAB CNS(=O)(=O)c1cccc(CNC(=O)[C@@H]2CCCO2)c1 27300566 IRBYQQLFMGGKJI-LBPRGKRZSA-N 298.364 0.390 0 40 CCAB Cc1nn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c(=S)n1C 102676820 AYYZZHSYJJJJME-CNUIFLNQSA-N 255.299 0.515 0 40 CCAB CC(=O)N1CCCN(C(=O)c2cc(C)no2)CC1 44891848 PMEATXNLGQQJRO-UHFFFAOYSA-N 251.286 0.677 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)c1cc(C2CC2)[nH]n1 44940619 LMJUSXOSKBTYEH-JTQLQIEISA-N 278.356 0.738 0 40 CCAB O=S(=O)(CCn1nnc2ccccc21)N1CCOCC1 10490531 BANPHRIOJUYWPY-UHFFFAOYSA-N 296.352 0.093 0 40 CCAB O=S(=O)(NC[C@]1(O)CCOC1)c1cccc(Cl)c1 178985954 NOVJWLPPUVOIPP-LLVKDONJSA-N 291.756 0.770 0 40 CCAB CN(CC(=O)NC(C)(C)C)C(=O)N[C@H]1CCCCNC1=O 45671363 XTLXRLUCEBIXNC-JTQLQIEISA-N 298.387 0.211 0 40 CCAB O=C(O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1 11613093 ZKBKZMBDFREWGW-UHFFFAOYSA-N 276.248 0.042 0 40 CCAB COC[C@H]1CN(C(=O)Nc2cccnc2)CCO1 95403843 QLRIPCNGBAXDOH-LLVKDONJSA-N 251.286 0.961 0 40 CCAB CC(C)N1CCC(NC(=O)c2c(C(=O)O)cnn2C)CC1 12397554 MIDWZQUGJJSTLG-UHFFFAOYSA-N 294.355 0.721 0 40 CCAB COC(=O)CN(C(C)C)S(=O)(=O)N1CCC[C@H](C)C1 47952615 DDJSSIOJBLMZTQ-NSHDSACASA-N 292.401 0.847 0 40 CCAB CC(C)NC(=O)NC(=O)CSc1nnc(N)s1 3297808 OEUFTVOEMUTYIG-UHFFFAOYSA-N 275.359 0.447 0 40 CCAB S=C(NCCN1CCOCC1)NCc1ccco1 20097919 NVCVPUSZGMLKMQ-UHFFFAOYSA-N 269.370 0.576 0 40 CCAB CC(C)CN[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3343201 NZTCDSPCLHGMBG-JTQLQIEISA-N 299.396 0.907 0 40 CCAB COC[C@H](C)OC(=O)/C=C/C(=O)O[C@H](C)COC 118332997 GVTGUOINIMHIRT-MQQIIUIWSA-N 260.286 0.699 0 40 CCAB O=C(Nc1ccc(Cn2cncn2)cc1)C(=O)NC1CC1 13690863 YTZVHEUNCKKKHT-UHFFFAOYSA-N 285.307 0.544 0 40 CCAB O=C(NC[C@@]1(O)CCCc2ccccc21)[C@H]1COCCO1 66929438 UCHQFZPHICTNNF-ZBFHGGJFSA-N 291.347 0.742 0 40 CCAB COC[C@@H](C)NC(=O)NC[C@H]1CCN(C2CC2)C1 71798660 NMROJNLAWKOSAF-GHMZBOCLSA-N 255.362 0.805 0 40 CCAB Nn1c(SCC(=O)O)nnc1-c1ccc(F)cc1 7718867 MQTZDPGTUWCUSG-UHFFFAOYSA-N 268.273 0.975 0 40 CCAB C[C@H](O)CN1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1 71876049 LAJMWXLOYWAKNN-NSHDSACASA-N 288.351 0.702 0 40 CCAB CN(CC(=O)N1CCC[C@H]1Cn1cccn1)C1CC1 71872032 ZYCMUHLHPLFETB-ZDUSSCGKSA-N 262.357 0.968 0 40 CCAB CN1CCO[C@H](CNC[C@H](O)c2ccc3c(c2)OCO3)C1 71877190 FPHZELAEXDMHAL-OLZOCXBDSA-N 294.351 0.369 0 40 CCAB Cc1cnn(C[C@H]2CCCN2c2ccc3nnnn3n2)c1 70008629 CLYOJNXFKHHCBB-LLVKDONJSA-N 284.327 0.693 0 40 CCAB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)NCC1CC1 69597816 ADKLQASUSHEHCD-HUUCEWRRSA-N 293.411 0.988 0 40 CCAB COCCCNC(=O)CN(C)Cc1cccnc1 71011529 MZSPAILUARBHHO-UHFFFAOYSA-N 251.330 0.666 0 40 CCAB COCCNC(=O)Cc1ccc2c(c1)OCCO2 20447666 XZBCOMWFYCAVDZ-UHFFFAOYSA-N 251.282 0.763 0 40 CCAB CCOC(=O)[C@@](C)(O)CNC(=O)Nc1ccccn1 95942219 KAWAQZGAYLSEAQ-LBPRGKRZSA-N 267.285 0.517 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)COC3CCCC3)CCO2)n1 76045719 ANLZXOIIWZBXQB-GFCCVEGCSA-N 294.355 0.972 0 40 CCAB COCC(=O)N1CC2(C1)OCC[C@@H]2COc1ccccn1 306134839 NZLCPFJMBQFMBB-GFCCVEGCSA-N 292.335 0.724 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)CO 218417764 YSYPYTMKEPOEGV-XQQFMLRXSA-N 269.366 0.585 0 40 CCAB COCCN1CCC[C@H](c2ncncc2S(C)(=O)=O)C1 72356509 CDTZIBCJQFRXGG-NSHDSACASA-N 299.396 0.706 0 40 CCAB Cc1[nH]c2ncnn2c(=O)c1CCC(=O)Nc1ccccn1 71285261 GAFAJNQGYJOTQN-UHFFFAOYSA-N 298.306 0.692 0 40 CCAB CC(=O)Nc1cc(-c2nnn(C)n2)ccc1C(=O)O 39389370 HSGWHGHSXLVLTR-UHFFFAOYSA-N 261.241 0.534 0 40 CCAB COCCNC(=O)N[C@@H]1CC[C@H]2OCCO[C@H]2C1 238856278 JZFXVZANKYSBPT-MXWKQRLJSA-N 258.318 0.269 0 40 CCAB Cc1nc(N)cc([C@@H]2CN(c3ncccn3)CCO2)n1 72387709 YLNFBAOKJQRSSQ-NSHDSACASA-N 272.312 0.735 0 40 CCAB NC(=O)Cn1nc(-c2ccccc2)cc(C(=O)O)c1=O 225962499 BPBVNROOKWCTIS-UHFFFAOYSA-N 273.248 0.094 0 40 CCAB O=C(c1ncccn1)N1CCC[C@@H](Oc2cnccn2)C1 225474776 VMKHIAVFFVFBCN-LLVKDONJSA-N 285.307 0.950 0 40 CCAB CC(C)(C)OC(=O)Nc1ncnc(CC(=O)O)n1 199744589 XHDQMBWSVYTCON-UHFFFAOYSA-N 254.246 0.846 0 40 CCAB CCO[C@@H]1C[C@@](O)(CNC(=O)Cc2ccn(C)n2)C1(C)C 191741957 LAENIPTWFVNBHC-IUODEOHRSA-N 295.383 0.645 0 40 CCAB O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(O)cc1 226347071 PLPBLVNPQQLOAN-WISYIIOYSA-N 275.260 0.985 0 40 CCAB C[C@@H]1C(=O)N(CCC(N)=O)C(=O)N1c1ccccc1 22096282 IVRSNOJNYJLKCR-SECBINFHSA-N 261.281 0.719 0 40 CCAB CC(C)CN1CC2(CCNCC2)[C@]2(CCNC2=O)C1 96243911 KGSMVZSHQKCNNC-OAHLLOKOSA-N 265.401 0.834 0 40 CCAB CCO[C@H]1COC2(CCN(C(=O)COC)CC2)C1 96048120 QQRDQBQXRLNALR-LLVKDONJSA-N 257.330 0.819 0 40 CCAB COC[C@H]1CN(C(=O)N2CCCC2)Cc2nnn(C)c21 96198513 WEGAAHWJFKZUAQ-SNVBAGLBSA-N 279.344 0.577 0 40 CCAB Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2ccc[nH]2)cn1 96246003 ZMVYMDCYUZKNKI-QWHCGFSZSA-N 299.334 0.768 0 40 CCAB CN1Cc2cncn2[C@@H](COCC(=O)N2CCCC2)C1 247961202 DVCHMONFONRBJD-CYBMUJFWSA-N 278.356 0.509 0 40 CCAB CCOC(=O)c1cccc(O[C@H]2CNC[C@@H]2O)c1 257343725 ZUDONALPAUJDSF-RYUDHWBXSA-N 251.282 0.575 0 40 CCAB CNCc1nc([C@@H]2CC(=O)N(C)C2)cc(N(C)C)n1 257260193 LBSQIJIUGIEUNF-SECBINFHSA-N 263.345 0.208 0 40 CCAB Cc1c(O)c(=O)ccn1CCN1C[C@H](C)O[C@H](C)C1 575410764 GBQCEWLFDHZPAZ-PHIMTYICSA-N 266.341 0.972 0 40 CCAB CN1C[C@@H](CO)CC12CN(C(=O)C1CC=CC1)C2 585093901 ODWZXTKHSBSQSG-NSHDSACASA-N 250.342 0.478 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)CNC2=O 953091112 DUHLOZCPMPQRMJ-UHFFFAOYSA-N 268.313 0.703 0 40 CCAB CCn1nc2c(cc1=O)CN(c1nccc(OC)n1)CC2 72302163 HDUHLZPHAJEGPY-UHFFFAOYSA-N 287.323 0.625 0 40 CCAB Cn1c(N2CC[C@@H](N3CCOC3=O)C2)nc2cccnc21 1775996073 SWJZOQGTTKCBEG-SNVBAGLBSA-N 287.323 0.999 0 40 CCAB O=C1CC[C@H](C(=O)N2CCC[C@@H]2c2noc(C3CC3)n2)N1 76044572 VWNFMCWHOLLBGB-NXEZZACHSA-N 290.323 0.889 0 40 CCAB O=C(Cc1nnn[nH]1)N1CCN(c2ccccc2)CC1 95249718 HAAQLAKHALEQIV-UHFFFAOYSA-N 272.312 0.091 0 40 CCAB COC(=O)[C@@H]1CCCN1Cc1nnc(C2CC2)n1C 79311366 UUAXIRVJWOTFOU-JTQLQIEISA-N 264.329 0.830 0 40 CCAB Cc1ccc(OCC(=O)N2CCOC[C@@H]2C(=O)O)cc1 88373648 HUACYBMSIIQYKL-GFCCVEGCSA-N 279.292 0.686 0 40 CCAB C[C@H]1CN(CCS(C)(=O)=O)CCN1c1nccs1 95950585 RGBHSFUUQOAFHC-JTQLQIEISA-N 289.426 0.698 0 40 CCAB COC[C@H](O)CN(C)[C@@H]1CCN(c2ccccc2)C1=O 96424650 IDTKNVSBZAIXEW-ZIAGYGMSSA-N 278.352 0.731 0 40 CCAB CCc1ncnc(N2CC[C@](F)(C(N)=O)C2)c1F 1888834153 UZQHOZRQVLHDJO-LLVKDONJSA-N 256.256 0.582 0 40 CCAB O=C(NCc1ccco1)C(=O)NC[C@H]1CCCO1 3079912 ATKRGXGRPJQLFV-SNVBAGLBSA-N 252.270 0.191 0 40 CCAB CCCN[C@H](CC(=O)Nc1cccnc1)C(=O)O 5258833 UUYLKEREVPZAPT-SNVBAGLBSA-N 251.286 0.863 0 40 CCAB CCOC(=O)[C@]12CCC[C@@]1(O)NC(=O)c1cnccc12 5664956 MRCNQBHIPILJCE-KGLIPLIRSA-N 276.292 0.498 0 40 CCAB COC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 15324626 LIEYGPLFVZEMQR-UHFFFAOYSA-N 255.295 0.914 0 40 CCAB CCCC(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 19501091 HPTAMMBMTKCEST-JTQLQIEISA-N 278.356 0.952 0 40 CCAB CCCNC(=O)[C@H]1CCN(C(=O)c2ccnn2CC)C1 19747889 VCRYWCBKEVQPEK-NSHDSACASA-N 278.356 0.891 0 40 CCAB Nc1cc(CC[C@@H]2CN(CC(=O)O)CCO2)ccn1 1848353817 SHWRMEBQPBGQLF-LLVKDONJSA-N 265.313 0.382 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)c3cc[nH]n3)CC[C@@H]2C1 1565552236 WXJOCYHWPMAMLM-ZYHUDNBSSA-N 264.329 0.202 0 40 CCAB COCCn1nc(C(=O)NCc2ccncc2)ccc1=O 52587027 FELVQFURIYLYDR-UHFFFAOYSA-N 288.307 0.215 0 40 CCAB O=C(NCc1ccccc1Br)[C@H]1C[C@@H](O)CN1 42419515 CNACNWKSDHSKOI-MWLCHTKSSA-N 299.168 0.788 0 40 CCAB O=C1NCCCC[C@@H]1NC(=O)[C@H]1COc2ccccc2O1 42478175 WJGTZQREUKBYDV-GXFFZTMASA-N 290.319 0.611 0 40 CCAB CCOC(=O)[C@@]1(O)C(=O)Nc2cc(OC)cc(OC)c21 78924 PCCZQYRIWLXVNZ-ZDUSSCGKSA-N 281.264 0.407 0 40 CCAB biogenic COC[C@@H](C)NC(=O)c1ccc(=O)n(-c2ccccc2)n1 24546414 NWIDBJPMFYPQKC-LLVKDONJSA-N 287.319 0.997 0 40 CCAB NC(=O)NC(=O)CCNC(=O)Nc1cccc(F)c1 79100466 BPHYBCOIOYMPSS-UHFFFAOYSA-N 268.248 0.532 0 40 CCAB NC(=O)C(C(N)=O)c1ncc(C(F)(F)F)cc1Cl 2555673 ZVTNGAAYTVXHQT-UHFFFAOYSA-N 281.621 0.808 0 40 CCAB C[C@@H]1NC(=S)NC=C1[C@H]1C[C@@H](C)NC(=S)N1 1406483 KGFDXEKNVFNYPZ-GKROBHDKSA-N 256.400 0.361 0 40 CCAB O=C(NCCCn1ccnc1)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 104203001 TZCJKWYHHDLAQP-KKOKHZNYSA-N 291.307 0.044 0 40 CCAB CSc1ncn(-c2nc(NC3CC3)nc(N(C)C)n2)n1 27532406 PSWUDTHQVNSQCV-UHFFFAOYSA-N 292.372 0.815 0 40 CCAB CC[C@@H]1CCCCN1CC(=O)NCCNC(C)=O 58283241 VXTSVIOYTMRNHG-GFCCVEGCSA-N 255.362 0.503 0 40 CCAB CCN(CC)CC(=O)N[C@H]1CCc2nccn2C1 72278602 AMHNRTSWZSVKHE-NSHDSACASA-N 250.346 0.656 0 40 CCAB CCNC(=O)NC(=O)CNC1(c2noc(C)n2)CCCC1 58341194 DMRVENPLAHBVEG-UHFFFAOYSA-N 295.343 0.583 0 40 CCAB Nc1c(Br)c(=O)[nH]c(=O)n1-c1ccccc1 2205593 OVAYAVUUDZGTPY-UHFFFAOYSA-N 282.097 0.871 0 40 CCAB Cc1cc(OC[C@H](O)CN2C(=O)CNC2=O)ccc1Cl 28297053 WAOQBQWYVXLWDJ-SECBINFHSA-N 298.726 0.940 0 40 CCAB Cn1c(=O)n2n(c1=O)C1[C@@H]3[C@H]4C2[C@@H]2C4C3(c3ccccc3)[C@H]12 101045587 JHJJFIMWKFHTAP-IIANJYCLSA-N 293.326 0.518 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]1O2 107263161 ZYJVPZSUNNHJRM-BFHYXJOUSA-N 275.352 0.759 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1C 2616989 HEYLUDCGZDIEQI-ZYHUDNBSSA-N 299.348 0.512 0 40 CCAB in-vitro NC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(F)(F)F 3448193 KVXCQJMYQZDULC-SECBINFHSA-N 289.257 0.945 0 40 CCAB CN1N=C(C(=O)N2CCCC[C@@H]2CC(=O)O)CCC1=O 38026515 ZDNLJAGVBSFULG-SECBINFHSA-N 281.312 0.450 0 40 CCAB O=C1CN(C(=O)CSc2ncccc2Cl)CCN1 73930475 DQNJCIPNMRVLKQ-UHFFFAOYSA-N 285.756 0.786 0 40 CCAB Cc1ccoc1C(=O)N1CCCN(CC(N)=O)CC1 49348868 SXVVGEINJKFKBT-UHFFFAOYSA-N 265.313 0.221 0 40 CCAB O=C1C[C@H]([C@H]2CCCC=C2N2CCOCC2)C(=O)N1 5015727 IELXDOREBXQRSK-GHMZBOCLSA-N 264.325 0.665 0 40 CCAB COc1ccc(NC(=O)CN2CCCC[C@H]2C(N)=O)cc1 9336937 WRGYTJSOJFKGHP-ZDUSSCGKSA-N 291.351 0.974 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2[nH]c(=O)ccc2=O)C1 65473158 HOWGLANTDHWYPL-NXEZZACHSA-N 265.313 0.041 0 40 CCAB COc1ccc(CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 4504820 GHFXOEBUKSMCQG-NSHDSACASA-N 283.349 0.541 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)NCC(C)C 4689046 KWYZBVJPGJEZEK-LLVKDONJSA-N 255.362 0.359 0 40 CCAB COc1ccc([C@@H]2CNC(=O)[C@@H]2C(=O)O)cc1OC 29237656 RNUVHEZFPHRJSB-GZMMTYOYSA-N 265.265 0.618 0 40 CCAB CC[C@@H](C)[C@H]1NC(=O)N(CCCN2CCCC2=O)C1=O 15955670 SMCRDCQQLCGIEI-ZYHUDNBSSA-N 281.356 0.965 0 40 CCAB O=C(Cn1nnc(-c2ccccc2)n1)Nc1c[nH]ccc1=O 68338786 FXKZDSHWLXOWSD-UHFFFAOYSA-N 296.290 0.667 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)C[C@@H]2C=CCC2)CC1 71881862 XSBDSLZVZFNKQT-CABCVRRESA-N 296.411 0.884 0 40 CCAB CC(C)COC[C@@H](C)NC(=O)N1CCS(=O)(=O)CC1 71803970 YJISQPYZGXPZAJ-LLVKDONJSA-N 292.401 0.488 0 40 CCAB CNC(=O)CN(C)c1ncnc2c1nnn2-c1ccccc1 69157752 ZBTWVGSZZPRHJH-UHFFFAOYSA-N 297.322 0.393 0 40 CCAB Cc1cnn(C2CN(c3ncnc4c3cnn4C)C2)c1 69654106 KECOOTANQSCKLD-UHFFFAOYSA-N 269.312 0.930 0 40 CCAB CCc1nc(CN2CCC[C@@H]2Cn2cncn2)no1 69620940 ZLXCVWKSYUVEGJ-SNVBAGLBSA-N 262.317 0.888 0 40 CCAB Cc1cnn(C[C@H]2CN(CCN3CCCC3=O)CCO2)c1 69739158 CERKRDQYOWKAQU-CQSZACIVSA-N 292.383 0.515 0 40 CCAB Cc1cnc(N2CC[C@H](O)C2)nc1-c1ccnn1C 19339870 GWXKPLWIZUHJAK-JTQLQIEISA-N 259.313 0.757 0 40 CCAB Cn1nccc1/C=C/C(=O)N[C@H]1CC[C@H](C(=O)O)C1 97059411 XLPWWPFJZBIZLP-AWAZDUCLSA-N 263.297 0.803 0 40 CCAB O[C@@H](CN1CCc2c(ncn2C2CC2)C1)Cn1cccn1 95950599 GTZYEXXYLBHRQR-ZDUSSCGKSA-N 287.367 0.834 0 40 CCAB Cc1ccc(C(=O)O[C@H]2C[C@@H](C)OC2=O)c(=O)[nH]1 95956743 GGDUXHFSSYIDPS-APPZFPTMSA-N 251.238 0.544 0 40 CCAB Cc1ccc(C(=O)N2CCN3C(=O)NC[C@H]3C2)cc1F 75106067 JBBKFLMBQPQLSD-NSHDSACASA-N 277.299 0.984 0 40 CCAB O=C1OCC[C@@H]2CCN(S(=O)(=O)CCCF)[C@H]12 89819351 DOJXTDAKAOMJDF-IUCAKERBSA-N 265.306 0.313 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)n2cncn2)C[C@H]1N1CCOCC1 76051825 ZXUIXPJVJKFOLF-JHJVBQTASA-N 293.371 0.018 0 40 CCAB CN(C)C(=O)N1CC2(CCNCC2)[C@@]2(CCN(C)C2=O)C1 306129454 IDTNUTOGYTVFLS-HNNXBMFYSA-N 294.399 0.202 0 40 CCAB O=C(O)c1ccccc1[S@@](=O)CC(=O)N1CCOCC1 37922795 DQOHODPVRHZPEP-HXUWFJFHSA-N 297.332 0.351 0 40 CCAB COC(=O)CN(C(=O)C(C)(C)C)[C@H]1CCS(=O)(=O)C1 32641246 ZJXUJVDTSLINAN-VIFPVBQESA-N 291.369 0.221 0 40 CCAB Nc1cccc(Br)c1S(N)(=O)=O 39242333 DEPALZAXAXCTLH-UHFFFAOYSA-N 251.105 0.679 0 40 CCAB Cn1cnnc1[C@H]1CCCN(C(=O)c2cnccn2)C1 72363971 OHMDBGXGRQGXCS-JTQLQIEISA-N 272.312 0.625 0 40 CCAB CCOC(=O)C1(C(=O)OCC)CC[C@@H](S(C)(=O)=O)C1 217935703 HMODHKGBWCCGNW-SECBINFHSA-N 292.353 0.696 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C(=O)O 218595311 PHVWBXUKFDLYLZ-YWVKMMECSA-N 273.285 0.118 0 40 CCAB CC(=O)N1CCC(Cn2cc(C(=O)O)cn2)CC1 72366195 ZVYDMEBKDBZMMY-UHFFFAOYSA-N 251.286 0.840 0 40 CCAB CNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccc(Cl)cc1 72241447 DUXMBGPVESPZQJ-VXGBXAGGSA-N 282.727 0.984 0 40 CCAB O=C([C@H]1CCC(=O)N1Cc1ccco1)N1CCOCC1 72238373 KEDYWPKIQOAWIW-GFCCVEGCSA-N 278.308 0.629 0 40 CCAB O=C(Nc1nc2ccccc2[nH]1)[C@@H]1CCS(=O)(=O)C1 44872053 OSZCRLHMURPQLF-MRVPVSSYSA-N 279.321 0.936 0 40 CCAB COC(=O)[C@@H](NC1CCN(C(C)C)CC1)[C@H](C)O 191962575 WZXCKALGLRFKGY-JQWIXIFHSA-N 258.362 0.371 0 40 CCAB COC[C@H]1CN(C(=O)c2cccnc2)Cc2nnn(C)c21 96060626 LTNUKIZQQVXKFE-LLVKDONJSA-N 287.323 0.596 0 40 CCAB Cc1cnc(C(=O)N2CCC[C@@H]2Cn2nccn2)cn1 618255435 PSCGMAXRSXSNPU-LLVKDONJSA-N 272.312 0.681 0 40 CCAB Cc1nc2c(c(NC3CC3)n1)CCN(C(=O)CCO)CC2 96083918 ICOBLJROKHUIQW-UHFFFAOYSA-N 290.367 0.669 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(C[C@H]3CCOC3)C2)C1 96070900 LYDYBYAWKUZYEK-GFCCVEGCSA-N 288.413 0.380 0 40 CCAB CN(C)C(=O)CN1CCC2(C1)CN(C[C@@H]1CCOC1)C2 96202642 AWSXNHDQDBDGPX-ZDUSSCGKSA-N 281.400 0.119 0 40 CCAB CC(=O)NCC(=O)N[C@H]1CC[C@H](Oc2ncccn2)CC1 245174530 YRDJGYQEISVDMG-HAQNSBGRSA-N 292.339 0.419 0 40 CCAB CC(C)(C)N1C[C@@H](N2C(=O)[C@@H]3CCCN3C2=O)CC1=O 253420356 OALUWPJHBKTLAW-UWVGGRQHSA-N 279.340 0.812 0 40 CCAB Cc1nc(O)cc([C@H]2COCCN2Cc2ccnn2C)n1 257235931 HACLMAURCLYNOA-CYBMUJFWSA-N 289.339 0.798 0 40 CCAB CNc1cc([C@H]2CCCN2S(=O)(=O)N(C)C)nc(C)n1 257319996 VUXOMNPNZISRJS-LLVKDONJSA-N 299.400 0.770 0 40 CCAB O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccco1 575605934 IDMPLNPAZIARCT-JTQLQIEISA-N 298.306 0.726 0 40 CCAB C[C@H]1C[C@@H]1C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 575403097 CRPGIWHZKIVWDK-MEBFFEOJSA-N 292.379 0.738 0 40 CCAB CC1(C)C[C@@H]2CN(C(=O)[C@H](N)CCCCN)CC[C@@H]2O1 585286479 YQEWOUPFEMWATQ-UPJWGTAASA-N 283.416 0.859 0 40 CCAB O=C(NC[C@H]1CCCO1)c1coc(NC(=O)C2CC2)n1 70638739 UKLLESIRFSVBMT-SECBINFHSA-N 279.296 0.932 0 40 CCAB CN(CC(=O)N1CCC[C@@H]1Cn1cccn1)C1CC1 71872031 ZYCMUHLHPLFETB-CYBMUJFWSA-N 262.357 0.968 0 40 CCAB COc1ccnc(N2CC[C@H](N(C)C(C)=O)C2)n1 1062862330 UMDBZEWBIOAQNY-JTQLQIEISA-N 250.302 0.542 0 40 CCAB Cc1cc(C)n(CC(=O)NCC(C)(C)N2CCOCC2)n1 44890502 SOHPPOXLGRQIIF-UHFFFAOYSA-N 294.399 0.727 0 40 CCAB O=C1CN(c2ccc(Br)cc2)S(=O)(=O)N1 38213598 XCAOEWCONBCWMQ-UHFFFAOYSA-N 291.126 0.630 0 40 CCAB in-vitro Cn1nccc1C1CCN(c2ccc3nnnn3n2)CC1 58341598 HLOREAKYLTYNRR-UHFFFAOYSA-N 284.327 0.637 0 40 CCAB CNC(=O)Cc1noc(-c2cc(F)ccc2O)n1 97114115 ZSJCIOQXPNWXNH-UHFFFAOYSA-N 251.217 0.870 0 40 CCAB CCOC(=O)[C@H]1C(=O)COC12CN(C(=O)OC(C)(C)C)C2 97758981 ISDNOBCIAZHUFO-SNVBAGLBSA-N 299.323 0.755 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@@H]1C[C@@H](O)[C@@H]2OC[C@@H]1O2 100230660 ZZHVKCJVSZPUAH-NJBDSQKTSA-N 275.260 0.157 0 40 CCAB C[C@@H](c1nnn[nH]1)N(C)C(=O)COc1ccccc1 95136478 VIBZOQXMRZQZOD-VIFPVBQESA-N 261.285 0.798 0 40 CCAB C[C@@H](C(=O)OC(C)(C)C)N1C[C@H](C(=O)O)CC1=O 1772714679 HOBBYYJXGLOEGT-JGVFFNPUSA-N 257.286 0.650 0 40 CCAB CN(C)CCCNC(=O)c1nn(C)cc1Br 2807378 DHVRWIIEHZSCRY-UHFFFAOYSA-N 289.177 0.864 0 40 CCAB CN1CCN(c2nc(C(C)(C)C)cc(=O)[nH]2)CC1 13639759 GNVKUGSJAQQSMC-UHFFFAOYSA-N 250.346 0.819 0 40 CCAB O=S1(=O)C[C@@H](NCCCc2ccccc2)[C@@H](O)C1 13735457 GBHFIYHKHQUKJC-OLZOCXBDSA-N 269.366 0.367 0 40 CCAB COC(CN1CCN(C2C[C@@H]3CC[C@H](C2)N3C)CC1)OC 162079979 KDYNOMPBOMPVHB-YIONKMFJSA-N 297.443 0.848 0 40 CCAB CON(C)C(=O)[C@H](CO)NC(=O)OCc1ccccc1 167340574 BNUXNPKLXGBSNW-NSHDSACASA-N 282.296 0.294 0 40 CCAB NCCNC(=O)c1cc(Br)ccc1O 5670521 KKJRQZHRPWBNQL-UHFFFAOYSA-N 259.103 0.843 0 40 CCAB CCN1CCO[C@@H]2CN(C(=O)c3csnn3)CC[C@H]2C1 1565550524 DJWXMLVZFFYCHC-CMPLNLGQSA-N 296.396 0.721 0 40 CCAB CO[C@@H]1CO[C@]2(CCCN(C(=O)c3csnn3)C2)C1 1565543109 WMRPNZKWIUZUSX-JOYOIKCWSA-N 283.353 0.948 0 40 CCAB Cc1ncnc(C(=O)N2CC[C@H]3CN(C)C[C@H]32)c1C 1565552243 NAWALFFYKYAOFS-NWDGAFQWSA-N 260.341 0.870 0 40 CCAB CN1CC(=O)N(C[C@@H](O)COCc2ccccc2F)C1=O 40465539 ABKSWXJWXFEUDS-LLVKDONJSA-N 296.298 0.597 0 40 CCAB CN(C)C(=O)CCN1CCN(c2ccccc2O)CC1 40511221 DMFJTKHFYVNWEW-UHFFFAOYSA-N 277.368 0.993 0 40 CCAB O=C(Nc1nncs1)N1CCN(c2ncccn2)CC1 40525265 WBANAOINSNXGDC-UHFFFAOYSA-N 291.340 0.682 0 40 CCAB C[C@@H]1CN(C(=O)[C@H]2CCCN(c3cnccn3)C2)CCO1 32803750 UEIDLIVAXKWVML-OLZOCXBDSA-N 290.367 0.940 0 40 CCAB CC(=O)N[C@@H]1C(=O)N=C(SCc2ccccc2)NC1=O 452934 AANMSDFPWDMFPB-UHFFFAOYSA-N 291.332 0.437 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@H](C)Cn1ccnc1)C(C)C 42510866 GIZHGWMJLCIIMM-PWSUYJOCSA-N 266.345 0.549 0 40 CCAB O=C1NC(=O)[C@@H](CC(=O)N2CCc3sccc3C2)N1 42850263 SNWIGXUSTJIMDD-MRVPVSSYSA-N 279.321 0.231 0 40 CCAB CSc1nc(Cl)cc(N(CCO)CCO)n1 1398325 UGWIIDYAYOQAPY-UHFFFAOYSA-N 263.750 0.643 0 40 CCAB CCCCN1CCC(NC(=O)N2CCNC(=O)[C@@H]2C)CC1 106552409 HJIFSHVKZMRYHP-LBPRGKRZSA-N 296.415 0.781 0 40 CCAB CN(CC(=O)N1CCCC1)[C@@H](C(N)=O)c1ccccc1 25316781 WSZRVIVNRFWMIH-CQSZACIVSA-N 275.352 0.767 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)c1ccc2nccnc2c1 95381610 DDOSNSYZJUVEPV-CYBMUJFWSA-N 284.319 0.980 0 40 CCAB O=C(CCc1ccco1)NC[C@@H]1CCS(=O)(=O)C1 44721297 YMDYDMHUQGEOHD-JTQLQIEISA-N 271.338 0.763 0 40 CCAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(N)=O 73189510 CHOSPZQUMDUDEG-SECBINFHSA-N 290.323 0.761 0 40 CCAB O=C(NCCCO)c1ccc(N2C(=O)CCC2=O)cc1 59501710 BCXZIGKZUUUXOI-UHFFFAOYSA-N 276.292 0.452 0 40 CCAB CCNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382217 VMPFWOMVFGTYGX-FSZOTQKASA-N 262.309 0.320 0 40 CCAB Cn1cc(/C=C2/NC(=S)N(C[C@H]3CCCO3)C2=O)cn1 104991009 UJLIRVICNMWICS-QZULDAKNSA-N 292.364 0.657 0 40 CCAB C[C@H](Cc1cnccn1)NCC(=O)Nc1cnccn1 65396410 MIGNHNHJBMOQBY-SNVBAGLBSA-N 272.312 0.426 0 40 CCAB CCn1cc(NC(=O)c2cn(C)nc2C)c(C(N)=O)n1 2782206 VFFCWIDJVBJMRF-UHFFFAOYSA-N 276.300 0.296 0 40 CCAB CC(C)C(=O)N1CC[C@@H](Nc2nccn3cnnc23)C1 95415072 SKISKDQNKVBKIN-SNVBAGLBSA-N 274.328 0.793 0 40 CCAB O=CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 10283800 ZIONMXANBDLPBN-CYBMUJFWSA-N 276.292 0.127 0 40 CCAB CCCNC(=O)CSc1nnc(-c2cccnc2)n1N 3353650 LXEZSXXXNWCYAE-UHFFFAOYSA-N 292.368 0.672 0 40 CCAB Cc1cccc(C(=O)NCCC(=O)O[C@H](C)C(N)=O)c1 13019102 WGBAJNYHCYXJNI-SNVBAGLBSA-N 278.308 0.532 0 40 CCAB Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)no1 3882714 RCRBLLBFYVWIES-ISCDUZKHSA-N 276.248 0.354 0 40 CCAB in-vitro O=C(NCCN1CCOCC1)Nc1cccnc1 65458438 JBEOPRQGJACFPA-UHFFFAOYSA-N 250.302 0.535 0 40 CCAB COCC(=O)N1CC2(C1)OCC[C@@H]2COc1cccnc1 306126448 DWFBWQJMEKPQPL-GFCCVEGCSA-N 292.335 0.724 0 40 CCAB CCN(CC)CC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1 96420009 QZGFHIFHJVDJIA-NEPJUHHUSA-N 290.429 0.800 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N[C@@H]2CO 91303379 TUBBTHBVNCACNB-SNVBAGLBSA-N 284.356 0.885 0 40 CCAB in-vitro CC(C)(C)OC(=O)N1CCc2nnc(CO)n2CC1 91303664 HLQJVHQCQPXTAJ-UHFFFAOYSA-N 268.317 0.564 0 40 CCAB in-vitro CCS(=O)(=O)CCNC(=O)N1C[C@H](C)O[C@@H](C)C1 69693514 ODDOSLGEAHCWNG-UWVGGRQHSA-N 278.374 0.240 0 40 CCAB COc1ccc(CNC(=O)C2=NN(C)C(=O)CC2)cc1 8877237 JGDRWWFMARKYIT-UHFFFAOYSA-N 275.308 0.920 0 40 CCAB O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)C1CCOCC1 97106989 RQTARWXDUANEAD-UHFFFAOYSA-N 275.308 0.899 0 40 CCAB CS(=O)(=O)N1CCC[C@@H]1c1cnc(CCC(=O)O)cn1 72344313 DZUWZEQGPCPRLM-LLVKDONJSA-N 299.352 0.590 0 40 CCAB CCOC(=O)[C@](C)(O)CNC(=O)Nc1ccccn1 95942218 KAWAQZGAYLSEAQ-GFCCVEGCSA-N 267.285 0.517 0 40 CCAB CN(CC1(O)CCCC1)S(=O)(=O)CCCF 95978050 CMRQUGZWWGMXSW-UHFFFAOYSA-N 253.339 0.913 0 40 CCAB C[C@@H](C(=O)NC[C@@H]1CCCO1)N(C)CC(F)F 95978679 CXEBQDPENDICCZ-IUCAKERBSA-N 250.289 0.867 0 40 CCAB CC(=O)N(C[C@H]1CCN(C(=O)[C@H](C)N)C1)C(C)C 79417696 PFQLBPVSBJDEIK-JQWIXIFHSA-N 255.362 0.439 0 40 CCAB Cc1nn(C)c2c(=O)n(C)c(N3C[C@H](C)O[C@H](C)C3)nc12 32651374 FQGQQCJWTRJMTI-DTORHVGOSA-N 291.355 0.589 0 40 CCAB Cn1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)n1 32765295 VPYLAORAHRMFKB-UWVGGRQHSA-N 290.323 0.534 0 40 CCAB COc1cc(S(=O)(=O)Nc2nnc[nH]2)c(OC)cc1C 72414442 PJFSIOSOGYXNKL-UHFFFAOYSA-N 298.324 0.931 0 40 CCAB C1CC[C@@H]2[C@H](C1)NCCN2CCN1CCOCC1 218828793 BSDCLFBMYRIFAH-UONOGXRCSA-N 253.390 0.535 0 40 CCAB CC(C)[C@@H](NC(=O)[C@@H]1CCCN1)P(=O)(O)O 31961037 HUHDULZLKAWOOG-CBAPKCEASA-N 250.235 0.014 0 40 CCAB CC(=O)N(C(C)C)[C@@H]1CCCC[C@H]1NC(=O)CN 79417402 NFKDNZZYSMNJQR-VXGBXAGGSA-N 255.362 0.629 0 40 CCAB O=C(NCC[C@H](O)c1cccs1)C(=O)Nc1ccon1 77115201 SYCBQTWWBCCHSN-QMMMGPOBSA-N 295.320 0.915 0 40 CCAB C[C@@]1(c2ccco2)NC(=O)N(CCS(C)(=O)=O)C1=O 49001994 HDGJRBMOQUMGPO-NSHDSACASA-N 286.309 0.091 0 40 CCAB CCN1CCC[C@@](O)(CN2C[C@H](C)O[C@H](C)C2)C1 46087900 MUSALSZMBZNHGT-MJBXVCDLSA-N 256.390 0.942 0 40 CCAB CCOC(=O)[C@H]1CN(c2ccc(Cl)cc2)C(=O)C(=O)N1 225794679 AVRFUOUYKUGLBM-SNVBAGLBSA-N 296.710 0.735 0 40 CCAB O=C1CC[C@H](N2Cc3cc([N+](=O)[O-])ccc3C2=O)C(=O)N1 80730733 CSPWBOBHCQNLLW-JTQLQIEISA-N 289.247 0.356 0 40 CCAB CN(C)S(=O)(=O)NCCOCCc1ccccc1 96410381 XMCKORVERBPBOG-UHFFFAOYSA-N 272.370 0.642 0 40 CCAB COCc1ccc(C(=O)N2CCO[C@H](C(=O)O)C2)cc1 49864836 IRLUFIJFZSNLIF-LBPRGKRZSA-N 279.292 0.759 0 40 CCAB CS(=O)(=O)NCC[C@H]1CN(CC2CC2)Cc2cncn21 247551638 WBAIKEMEKKQEQG-LBPRGKRZSA-N 298.412 0.589 0 40 CCAB Cc1c(CNC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cnn1C 252430750 HZCZMVYQRJVNPI-YRRQLQLVSA-N 289.335 0.868 0 40 CCAB CC(=O)N1C[C@@H]2CN(C(=O)C3CC3)CCN2C(C)(C)C1 253405553 SPUHNPYCCNYJOW-ZDUSSCGKSA-N 279.384 0.550 0 40 CCAB biogenic,in-vitro C[C@H]1Oc2cc(S(=O)(=O)NC3CC3)ccc2NC1=O 252500309 SRYNYIGIBUIDQT-SSDOTTSWSA-N 282.321 0.847 0 40 CCAB Cc1nonc1NC(=O)c1ccc(-n2cncn2)nn1 96097918 LPUPEQATQCNQKE-UHFFFAOYSA-N 272.228 0.001 0 40 CCAB COCCN(C)C[C@@H]1CCCN1C(=O)[C@@H]1CCOC1 69809602 BMKDKNSNUJMASS-OLZOCXBDSA-N 270.373 0.592 0 40 CCAB CC(=O)N1CCC(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)CC1 74889727 DCYPSZHJMIMAMY-GFCCVEGCSA-N 293.367 0.124 0 40 CCAB COCCn1cc(NC(=O)N[C@H](C)CC(=O)OC)cn1 75092413 KVLYLHIYVTZBEF-SECBINFHSA-N 284.316 0.603 0 40 CCAB N=C(N)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 79807803 MLZRRAQFOLZMFE-SNVBAGLBSA-N 271.317 0.915 0 40 CCAB Cc1nsc(N2CCN(CCn3cncn3)CC2)n1 96452035 HQCYAJWWZIKXTG-UHFFFAOYSA-N 279.373 0.260 0 40 CCAB O=C(O)[C@H]([C@H]1NCCS1)N1C(=O)c2ccccc2C1=O 1707356 QNFIQGFJXILBFE-UWVGGRQHSA-N 292.316 0.398 0 40 CCAB in-vitro CCOC(=O)C(=O)[C@@H](C(=O)OCC)[C@H](C)C(=O)OCC 1733681 RYNYXETZYVJRKY-IUCAKERBSA-N 288.296 0.497 0 40 CCAB C[C@@H]1NC(=O)[C@@H]2C[C@@H](OC(=O)c3ccccc3)CN2C1=O 4993879 ZYARYYOZDCUOEH-WCQGTBRESA-N 288.303 0.331 0 40 CCAB Nc1nonc1-c1nnc2c(n1)-c1ccccc1C2=O 1504999 KDJJKMFOUNGOLL-UHFFFAOYSA-N 266.220 0.715 0 40 CCAB O=C(NCc1ccnc(N2CCCC2=O)c1)[C@H]1CCOC1 575606854 GDGDZNKNFXYENP-LBPRGKRZSA-N 289.335 0.861 0 40 CCAB NC(=O)COC(=O)c1ccc(Cn2cccn2)cc1 10643298 KBRXPWSXHCZTOL-UHFFFAOYSA-N 259.265 0.574 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ncc(Cl)cn2)CCO1 1889068101 NFGMOIUCZCJXRH-SNVBAGLBSA-N 282.731 0.614 0 40 CCAB Cc1cncc(C(=O)N2CCN(c3ncncc3C)CC2)n1 1889125003 JXNNHBAAPNOORD-UHFFFAOYSA-N 298.350 0.846 0 40 CCAB O=C(NC1[C@H]2CNC[C@H]12)c1cccc2c1OCCO2 102630346 ZVAMREHHSWWZHV-UWVGGRQHSA-N 260.293 0.405 0 40 CCAB C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@H]12 3872562 HGGAKXAHAYOLDJ-KNAPAATOSA-N 285.321 0.374 0 40 CCAB Cc1nnc(O)c(C(=O)NC[C@@H]2CCC[C@@H]2O)c1C 89160055 QDQILUNNFZTMFX-UWVGGRQHSA-N 265.313 0.690 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@H]2C)o1 30706258 QBVWQHFEXSJXGB-MRVPVSSYSA-N 288.325 0.049 0 40 CCAB CNC(=O)[C@@H]1CCCN(c2nc3nc[nH]c(=O)c3s2)C1 40478925 FAFKVZOFDZTTNV-SSDOTTSWSA-N 293.352 0.342 0 40 CCAB CC(=O)Nc1cc2c(cc1-n1cnnn1)OCCO2 101206453 VULLDYAVABHIPZ-UHFFFAOYSA-N 261.241 0.392 0 40 CCAB CCN(CCO)S(=O)(=O)c1ccc2c(c1)OCCO2 32134321 PYAVVNDGDFNXMJ-UHFFFAOYSA-N 287.337 0.461 0 40 CCAB Cc1cccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@H]32)c1 102789743 MNTKIVYILPAECR-NWDGAFQWSA-N 280.349 0.097 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCC(O)CC2)on1 22007817 PJMXLAAVDHYNNH-SECBINFHSA-N 253.302 0.767 0 40 CCAB COCCN(CCOC)C(=O)c1cnn(C)c1C 42657867 OKJIPFZVSVBTBF-UHFFFAOYSA-N 255.318 0.464 0 40 CCAB Cn1nccc1C(=O)NC(=S)NCc1ccco1 1001354 AQIUKLHIXWWCSD-UHFFFAOYSA-N 264.310 0.818 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H]2CN(C)C[C@H]2C)cc1 78899007 HIYKZRVWISFJLU-MFKMUULPSA-N 284.381 0.924 0 40 CCAB O=C(Nc1c[nH]c(=O)[nH]c1=O)OCc1ccccc1 1575634 ARHNFHCCNUXJIK-UHFFFAOYSA-N 261.237 0.812 0 40 CCAB Cc1nc2nc(SCCC(=O)O)[nH]c2c(=O)[nH]1 1666493 BJKHNKZTLXMCMV-UHFFFAOYSA-N 254.271 0.521 0 40 CCAB CC[C@]1(c2ccccc2)C(=O)N=C(N(C)C)NC1=O 2048368 ASOSYSJEHVLBAA-UHFFFAOYSA-N 259.309 0.908 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)NC[C@H]2CCOC2)C1 106072519 UQEHWDLZPLCXKH-GHMZBOCLSA-N 262.375 0.589 0 40 CCAB CN(CC1CC1)C(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1 55522111 CKVKLQRCJQIRHN-UHFFFAOYSA-N 288.307 0.104 0 40 CCAB CNC(=O)CNC(=O)c1cncc(Br)c1 25200265 BZGUNNOMBGOXCQ-UHFFFAOYSA-N 272.102 0.320 0 40 CCAB O=c1[nH]c(=O)n([C@@H]2CCOC2)cc1Br 4995190 DOMUCMNWSIUBDN-RXMQYKEDSA-N 261.075 0.261 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccs1 35178096 FQBNJQSKFOEMCW-VIFPVBQESA-N 296.348 0.642 0 40 CCAB CCNC(=O)[C@@H](C)NC(=O)Cc1cccc(OC)c1 26009851 CXMAOPUDYOIJLY-SNVBAGLBSA-N 264.325 0.879 0 40 CCAB COCCN1C[C@@H](C(=O)NCc2ccccn2)CC1=O 45265029 WFLNFBHKVBXZIF-NSHDSACASA-N 277.324 0.193 0 40 CCAB CC(=O)N(C)CC(=O)N[C@H]1CCN2CCCC[C@H]12 46997392 XILCCUSNFPKDJS-NWDGAFQWSA-N 253.346 0.208 0 40 CCAB Cc1cc(=O)[nH]c(SCC(=O)Nc2nonc2C)n1 13566590 JWXDWVLGIVNAJW-UHFFFAOYSA-N 281.297 0.501 0 40 CCAB C[C@H](NC(=O)Nc1cnn(CC(N)=O)c1)[C@H]1CCCO1 65430220 UOXKBRHYOQMYQI-WCBMZHEXSA-N 281.316 0.057 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)N2CCCC[C@H]2C)CC1 65576694 CKEZXKNBGPYEEM-LLVKDONJSA-N 289.401 0.270 0 40 CCAB CCCn1nnnc1CN(C)CC(=O)NCc1ccco1 15306041 CTRZOFCBVITPGF-UHFFFAOYSA-N 292.343 0.424 0 40 CCAB C[C@@H](Sc1nccn1C)C(=O)N1CCNC1=O 7061377 ORWIXRZSHIDXDD-SSDOTTSWSA-N 254.315 0.453 0 40 CCAB C[C@H](N[C@@H](C)[C@@H](C)n1cccn1)C(=O)N1CCOCC1 69533372 PKMZZQDPOTUZIM-RWMBFGLXSA-N 280.372 0.670 0 40 CCAB COc1ccccc1C(=O)N[C@H]1CCC(=O)NC1=O 82260931 TUSFLMOPPKOJFD-VIFPVBQESA-N 262.265 0.230 0 40 CCAB CC(=O)N1CCC(N2CCN(c3ncccn3)CC2)CC1 71930834 PSBCRVFELFELBX-UHFFFAOYSA-N 289.383 0.610 0 40 CCAB Cc1cnn(C[C@H](C)NCC(=O)N2CCO[C@H](C)C2)c1 69779143 KSQNKKPTZYCAMQ-QWHCGFSZSA-N 280.372 0.417 0 40 CCAB CCOC[C@@H](O)CN1CCN(C(=O)c2occc2C)CC1 69919767 ZAVDDFKNFGSSCP-ZDUSSCGKSA-N 296.367 0.743 0 40 CCAB CCCCCN(CC(N)=O)C(=O)CN(C)C(=O)OC 95468530 JJQGHUBZOGUOFH-UHFFFAOYSA-N 273.333 0.189 0 40 CCAB Cc1cnn(CCNC[C@H](O)CN2C[C@@H](C)O[C@H](C)C2)c1 72253948 VXPVSZPXTQKVFL-KFWWJZLASA-N 296.415 0.251 0 40 CCAB COC[C@H]1CCCN(CCCOC(=O)NC(N)=O)C1 89409927 FFBABHPJUZQAQK-JTQLQIEISA-N 273.333 0.540 0 40 CCAB CCCCN(CC)C[C@@H](O)CN1CCCNCC1 64875868 WZRQLGMQNWABEJ-CQSZACIVSA-N 257.422 0.765 0 40 CCAB COCCN1CCCN(C(=O)C(C)(C)C)CC1=O 189050609 KRPVEYHCCZYFLT-UHFFFAOYSA-N 256.346 0.740 0 40 CCAB CC(C)(CO)n1ccc2c(cnc3ncnn32)c1=O 38784078 QWVLDBYGNKZOPN-UHFFFAOYSA-N 259.269 0.167 0 40 CCAB COc1ncc(CN2CCO[C@](C)(C(=O)N(C)C)C2)cn1 72379864 SHWYTZGUHVLQNR-AWEZNQCLSA-N 294.355 0.164 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 72398496 QLJKAEOXWVZMMB-OUAUKWLOSA-N 290.367 0.808 0 40 CCAB Cc1nc(N)cc([C@@H]2CN(Cc3cnn(C)c3)CCO2)n1 72387761 HSOUNSIYQXEBIG-ZDUSSCGKSA-N 288.355 0.674 0 40 CCAB CCN(C[C@@H]1CCCN(C(=O)[C@H](C)N)C1)C(C)=O 79417641 WGWCCROKHJAJDO-JQWIXIFHSA-N 255.362 0.441 0 40 CCAB COCCN1CCC[C@H](NS(=O)(=O)C2CC2)C1 608023725 SVCRHCICYFJEFE-JTQLQIEISA-N 262.375 0.179 0 40 CCAB CCOC(=O)C(F)(F)[S@@](=O)c1nccn1C 217575355 ZLRHLOMVJMRYCO-INIZCTEOSA-N 252.242 0.684 0 40 CCAB COC(=O)[C@H]1C(=O)[C@H]2CC[C@@H]1N2C(=O)C(C)(C)C 71256096 XHRRMHRDBLFOTQ-DJLDLDEBSA-N 253.298 0.764 0 40 CCAB O=C(CNc1ncnc2[nH]ncc12)N1CCCCC1 41121178 WLSKOPXJGXHBFU-UHFFFAOYSA-N 260.301 0.777 0 40 CCAB Cc1ccc(S(=O)(=O)Nc2nc[nH]n2)cc1C(=O)O 45929120 WTQGYJSXSZQWKM-UHFFFAOYSA-N 282.281 0.612 0 40 CCAB O=C(COc1ccccc1)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468839 XZLMBQBOWVTERV-NQBHXWOUSA-N 265.309 0.313 0 40 CCAB COC(=O)N(C)CC(=O)N1CCc2ccc(O)cc2C1 63744477 QUSVJUXJXYUIKM-UHFFFAOYSA-N 278.308 0.975 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)NC1=NCCS1 225648403 XKFWOPGSUIJEFL-UHFFFAOYSA-N 267.310 0.227 0 40 CCAB CC(C)c1n[nH]c(NC(=O)[C@H]2CC(=O)N(C)C2)n1 95479916 JRPQLCOVESUVCU-ZETCQYMHSA-N 251.290 0.345 0 40 CCAB CC(=O)c1cn(Cc2cn3ccccc3n2)c(=O)n(C)c1=O 96466321 HBTJHDFCCKADSY-UHFFFAOYSA-N 298.302 0.446 0 40 CCAB C[C@@H]1CN(C[C@@H](O)Cn2cccn2)C[C@@H](C)S1=O 331167675 MXIQAVGDZRMVML-IJLUTSLNSA-N 271.386 0.085 0 40 CCAB COCC(=O)NCCn1c(C)nc2ccccc2c1=O 95478938 DFCCXIQJLBKZSG-UHFFFAOYSA-N 275.308 0.468 0 40 CCAB C[C@H](CN1CCOCC1)N[C@H]1CCCC[C@@H]1C(N)=O 97103608 NQZHFDOAFORZEZ-AGIUHOORSA-N 269.389 0.341 0 40 CCAB COC(=O)c1cn(C(=O)OC(C)(C)C)c(CN)n1 98092259 HQCKZHXEBLRFQS-UHFFFAOYSA-N 255.274 0.912 0 40 CCAB Cn1cc(C[C@H]2[C@H](O)CCN2Cc2cnn(C)c2)cn1 96061614 KBDMWLDSISXMMC-UONOGXRCSA-N 275.356 0.332 0 40 CCAB COCCNC(=O)N1CCC[C@@H]2CN(C)CC[C@H]21 95452818 LSCDNVFQFQNEMG-VXGBXAGGSA-N 255.362 0.759 0 40 CCAB Cn1cc(N2C(=O)C[C@H]3[C@@H]2CCN3C(=O)c2ccc[nH]2)cn1 96246005 ZMVYMDCYUZKNKI-STQMWFEESA-N 299.334 0.768 0 40 CCAB COC[C@H]1CN(C(=O)C2CCOCC2)Cc2nnn(C)c21 96060650 QAVGLDQKYMSVBB-LLVKDONJSA-N 294.355 0.314 0 40 CCAB O=C(N[C@H]1CCCNC1=O)c1cccc(-n2cccn2)n1 96413181 UKEMOXNBDMSXBJ-JTQLQIEISA-N 285.307 0.276 0 40 CCAB CN1CC[C@@H](N2CCn3c(nnc3-c3ccccc3)C2)C1=O 96441780 ZNWVZPWULBVFAH-CYBMUJFWSA-N 297.362 0.991 0 40 CCAB COC[C@@H]1CCN(C)C2(C1)CN(C(=O)c1ccn(C)n1)C2 248132804 NSYGWLDVGHKPBK-GFCCVEGCSA-N 292.383 0.603 0 40 CCAB O[C@H]1C[C@@]2(CCC[C@H](N3CCCCC3)[C@H]2O)COC[C@H]1O 247736094 LADSJWIJCJZJGY-RBZJEDDUSA-N 299.411 0.514 0 40 CCAB Cc1nccc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)n1 257282024 ORZKRUVKYVUPIM-YUSALJHKSA-N 265.313 0.179 0 40 CCAB CC(=O)N[C@H]1CCN(Cc2cccn2C)CC[C@@H]1O 257223886 DZJCOZMLELKIBD-KBPBESRZSA-N 265.357 0.487 0 40 CCAB CC(=O)N1CCN(C)C[C@H]1C(=O)Nc1ccc(F)cc1 257264300 LTUBDOJTGNIQGE-ZDUSSCGKSA-N 279.315 0.927 0 40 CCAB CN(C)CC(=O)N1CCOC[C@H](Cc2ccccn2)C1 257329794 XLOMHUSWXDHNKA-CYBMUJFWSA-N 277.368 0.661 0 40 CCAB O=S1(=O)CC[C@@H](N(Cc2ccccc2)C[C@H](O)CO)C1 575420169 GPRXXTHRNDEIDZ-KGLIPLIRSA-N 299.392 0.029 0 40 CCAB Cc1ccc(OC[C@@]2(O)COCCN(CCO)C2)cc1 585269517 XXHWSCYWFPMTIP-HNNXBMFYSA-N 281.352 0.429 0 40 CCAB O=C(N1CCO[C@@H]1C(F)(F)F)C12CCN(CC1)C2 912080104 WDVGSVZGMUMVFY-SECBINFHSA-N 264.247 0.829 0 40 CCAB C[C@@H]1CN([C@H](C)CNC(=O)c2ccc(O)nn2)C[C@@H](C)O1 29879833 YRXCJLHLQVRPCK-GMTAPVOTSA-N 294.355 0.410 0 40 CCAB Cc1nc([C@H]2CCCN2CCCN2C(=O)CNC2=O)no1 75573121 WELASBTXELOPJT-SNVBAGLBSA-N 293.327 0.457 0 40 CCAB C[C@H](O)CCN(C)S(=O)(=O)N1CCCCCC1 95433824 CQCVJMCZDMHTEY-NSHDSACASA-N 264.391 0.810 0 40 CCAB Cc1nn(CC(=O)NC2CC2)c(=O)c2cc3occc3n12 5149246 LBJAOOPAEHZODT-UHFFFAOYSA-N 286.291 0.829 0 40 CCAB CO[C@@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@@H]1N2C(N)=O 5181686 XPKFKYCMXOMBQD-PLJIRNSDSA-N 292.291 0.329 0 40 CCAB O=C(Nc1ccc(Cl)cc1)N[C@H](CO)C(=O)O 5569826 LBBRYPRCCBXYIL-MRVPVSSYSA-N 258.661 0.907 0 40 CCAB CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 19596943 ODVQGHCXFBAXOD-CYBMUJFWSA-N 287.363 0.814 0 40 CCAB NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 19930424 HKUZKQWYCLGKHH-UHFFFAOYSA-N 268.338 0.545 0 40 CCAB CN1C(=O)C=C(Nc2ccc(OCCO)cc2)C1=O 11613088 FIDYCAUCLIAFDS-UHFFFAOYSA-N 262.265 0.352 0 40 CCAB CCN=c1ccnc(N2CCN(c3ccc(C)nn3)CC2)[nH]1 1889085260 VPBVOIJQPDKTPR-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB Cc1nc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)co1 1889108495 VNNLEOTWSKTMHS-ZDUSSCGKSA-N 295.339 0.043 0 40 CCAB CC1(C)CN(C2COC2)CCN1c1ccc(=N)[nH]c1 1857791536 KGZWTTDQLMXLKR-UHFFFAOYSA-N 262.357 0.794 0 40 CCAB CN(CC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccccc1 7115438 CNKKWZLTKDXPKJ-ZDUSSCGKSA-N 296.392 0.768 0 40 CCAB CCN1CCN(CC(=O)Nc2nccs2)CC1 22778594 RQYBZYNSFNROAS-UHFFFAOYSA-N 254.359 0.719 0 40 CCAB COc1ccc(CNC(=O)[C@H]2C[C@H](O)CN2)cc1OC 36750328 VRMMKXSPUIXDNT-WDEREUQCSA-N 280.324 0.043 0 40 CCAB COCCCN1CCO[C@H]2CN(C(=O)C3=COCC3)C[C@@H]21 2056223606 WAIXNSVSDPPWAE-KBPBESRZSA-N 296.367 0.239 0 40 CCAB CN(C)CCN1CCO[C@H]2CCN(C(=O)C3CC3)CC[C@H]21 2055746325 PCJHQPLOCQIORS-CABCVRRESA-N 295.427 0.650 0 40 CCAB COc1cc2nc(S)n(CC(=O)O)c(=O)c2cc1OC 1775967638 ZCFDXFUANWPJTM-UHFFFAOYSA-N 296.304 0.787 0 40 CCAB O=C1NCCN1C(=O)N1CCC(n2ccnn2)CC1 585321671 BBDUJHYSWQEGJR-UHFFFAOYSA-N 264.289 0.060 0 40 CCAB O=C(c1cscn1)N1CC(Nc2ccncn2)C1 585148950 MWEKKKPEBOFPHA-UHFFFAOYSA-N 261.310 0.870 0 40 CCAB COc1ccc(CC(=O)N[C@]2(C(=O)O)CCOC2)cc1 85850738 IXCMDXWOPIJNEA-CQSZACIVSA-N 279.292 0.598 0 40 CCAB CCN(CC(=O)NC)S(=O)(=O)c1ccc2c(c1)CCC2 30436358 JUVVXUHFYAQNSE-UHFFFAOYSA-N 296.392 0.932 0 40 CCAB NC(=O)[C@@H]1CC(C(=O)O)=NN1c1ccc(F)cc1 20082195 LHGQLTDUMDUDCU-VIFPVBQESA-N 251.217 0.330 0 40 CCAB in-vitro CN1CCN(C(=O)Cn2cnc(Cl)c2Cl)CC1 40162912 VHMCYZNFGIWQMH-UHFFFAOYSA-N 277.155 0.964 0 40 CCAB C[C@@H](CNC(=O)c1nccnc1N)N1C[C@@H](C)O[C@H](C)C1 40512363 OKNRNSJGURZOEF-HBNTYKKESA-N 293.371 0.286 0 40 CCAB C[C@H]1COCCN1C(=O)Cn1cnc2sccc2c1=O 33050201 ALGOBQZGEXQBLU-VIFPVBQESA-N 293.348 0.705 0 40 CCAB COCCCNC(=O)Cc1nc2ccc(F)cc2c(=O)[nH]1 53856061 KLYBENHWCKOETO-UHFFFAOYSA-N 293.298 0.757 0 40 CCAB O=C(CCC(=O)N1CCOCC1)NCc1ccccn1 47464757 BRFKQUPUUQLNQZ-UHFFFAOYSA-N 277.324 0.337 0 40 CCAB O=C(O)c1ccc(N[C@@H]2C[C@@H](O)[C@H](CO)O2)cc1 342535 ZFOZOHFLDHCIFA-VWYCJHECSA-N 253.254 0.265 0 40 CCAB CC(C)C(=O)NCCNC(=O)[C@@H](C)OCC(F)(F)F 42847299 YKMMRPDQRJYHLZ-MRVPVSSYSA-N 284.278 0.842 0 40 CCAB CN(C)c1cc(CNC(=O)N2CCOCC2)ccn1 47611658 DCBKMJHOWFEWRQ-UHFFFAOYSA-N 264.329 0.689 0 40 CCAB O=C(Cn1cnnn1)N1CCN(c2ccccc2)CC1 998719 MQKSYXDAFDCJTD-UHFFFAOYSA-N 272.312 0.022 0 40 CCAB CNC(=N)NCCCCCCCCNC(=N)NC 4897207 ZTJKZNMSJAQONT-UHFFFAOYSA-N 256.398 0.815 0 40 CCAB COc1cccc(NC(=O)c2c(N)no[n+]2[O-])c1 1425175 MGQBOCUXYPKDSA-UHFFFAOYSA-N 250.214 0.151 0 40 CCAB COC(=O)c1cnc(NC(=O)C2=NN(C)C(=O)CC2)s1 12551950 XUPJRAKBRWTZIM-UHFFFAOYSA-N 296.308 0.476 0 40 CCAB O=C(NC[C@H](O)c1ccccc1)c1ccc(O)nn1 35109012 SRBNRKZOPJBFAZ-NSHDSACASA-N 259.265 0.646 0 40 CCAB Cc1cc(C)n(CC(=O)O[C@@H](C)C(=O)NC(C)C)n1 57732225 BTSRDSYEWIDOQE-NSHDSACASA-N 267.329 0.956 0 40 CCAB O=C1CC[C@H](NC(=O)NCc2ccccc2F)CN1 58215232 IXWDUDOZEMMROX-JTQLQIEISA-N 265.288 0.904 0 40 CCAB C[C@@H](c1cccc(F)c1)N(CC(N)=O)CC(N)=O 58343803 MZNYZHQROLWLGX-QMMMGPOBSA-N 253.277 0.159 0 40 CCAB O=C([C@H]1C[C@H](O)CN1)N1CCN(Cc2cccs2)CC1 37800865 HBWPNZVPYXZKCH-WCQYABFASA-N 295.408 0.115 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 63498189 XQHFQRBXRMEWLZ-UHFFFAOYSA-N 280.349 0.894 0 40 CCAB Cn1cnnc1[C@@H]1CCCN(C(=O)NC[C@H]2CCCO2)C1 65410730 XKYLSEDZCUKIFH-VXGBXAGGSA-N 293.371 0.883 0 40 CCAB C[C@H]1CN(S(=O)(=O)N2CCCCC2)C[C@@H](C)O1 65539483 UPECJBCRPVFFOX-PHIMTYICSA-N 262.375 0.826 0 40 CCAB CNC(=O)[C@H](c1ccccc1)N1CCS(=O)(=O)CC1 65585299 JBYPGYYXHXVMTI-LBPRGKRZSA-N 282.365 0.204 0 40 CCAB Cc1ccc(-c2noc(C[C@@H]3NC(=O)NC3=O)n2)cc1F 95462719 KRQLFSFQEVAYPY-VIFPVBQESA-N 290.254 0.935 0 40 CCAB NC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1 18030474 MGDWHCZXTNQTMS-UHFFFAOYSA-N 297.361 0.824 0 40 CCAB Cc1nn(C)c(C)c1C(=O)NC[C@@H](O)COCC(C)C 84008651 KQQPLRSEOYKIJX-GFCCVEGCSA-N 283.372 0.800 0 40 CCAB NS(=O)(=O)[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1 84124690 HVYVRZXBLRIZNA-SSDOTTSWSA-N 288.291 0.608 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)Nc1nc2ccccn2n1 97098489 WPJWYDPIBRZYGH-UHFFFAOYSA-N 292.324 0.870 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@]2(CNC(=O)CO2)C1 95698556 SDOBECQYKUJAJO-LBPRGKRZSA-N 256.302 0.512 0 40 CCAB in-vitro C[C@H](CNS(C)(=O)=O)OC(=O)c1ccsc1 89901295 LSTQGZCQODZLLY-SSDOTTSWSA-N 263.340 0.843 0 40 CCAB CN(C)CCNCc1cccc(OCC(=O)O)c1 62718585 KNISQBFOAGFMBZ-UHFFFAOYSA-N 252.314 0.801 0 40 CCAB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccncc3)C(=O)[C@H]12 409282652 HNBYRSMGTIFFTE-PUHVVEEASA-N 256.261 0.915 0 40 CCAB O=C(OC[C@@H]1CO1)[C@H]1CC=CC[C@@H]1C(=O)OC[C@H]1CO1 31320165 KTPIWUHKYIJBCR-USZNOCQGSA-N 282.292 0.453 0 40 CCAB O=C(N[C@@H]1CN[C@@H](C(=O)O)C1)OCc1ccccc1 39952277 VCZIKOUKWSDDIU-WDEREUQCSA-N 264.281 0.728 0 40 CCAB CSc1nnc(CCc2c(C)[nH]c(=O)[nH]c2=O)o1 35597114 MORTWTYDAHMQRV-UHFFFAOYSA-N 268.298 0.262 0 40 CCAB O=C(NC1(c2ccccc2F)CC1)[C@H]1CNCCO1 187840303 FVFMOISKXHFTQB-GFCCVEGCSA-N 264.300 0.919 0 40 CCAB O=c1oc2ccccc2n1[C@@H]1CCS(=O)(=O)C1 217357162 WVFXSMWGIBYRAJ-MRVPVSSYSA-N 253.279 0.954 0 40 CCAB CC(C)n1nccc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 72379721 JXFJVFVDQBEBPJ-CYBMUJFWSA-N 280.328 0.180 0 40 CCAB Nc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1 36138892 CTUKFPZCKPIVAK-MRVPVSSYSA-N 254.311 0.642 0 40 CCAB CN(C)CCCn1c(=O)n(CCO)c(=O)c2ccccc21 71283905 JYUAICVZNABXIW-UHFFFAOYSA-N 291.351 0.107 0 40 CCAB Cc1cnc(C)c(N2CC[C@H](S(=O)(=O)NC(C)C)C2)n1 195563934 YOVYSQBLNCMUMB-LBPRGKRZSA-N 298.412 1.000 0 40 CCAB Cc1ccccc1-n1cnnc1CN1CCNCC1 85346255 IAKDMBKYAHPJLT-UHFFFAOYSA-N 257.341 0.981 0 40 CCAB COc1cncnc1NC(=O)N[C@H]1CCNC1(C)C 333371248 VAIWRRRZMNLODL-VIFPVBQESA-N 265.317 0.747 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)c1csnn1)C2 89702159 SQLCTCDPIRMIKO-MRVPVSSYSA-N 263.326 0.788 0 40 CCAB CCN1CCN(C[C@@H](C)CNS(=O)(=O)CC)CC1 96428385 CJBZZVALMVPJNG-LBPRGKRZSA-N 277.434 0.199 0 40 CCAB CN(C)C(=O)CN1C[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1 96161618 RHDDDDUIQXOMJA-OKILXGFUSA-N 288.395 0.533 0 40 CCAB NS(=O)(=O)[C@H]1CCN(c2ncc(Cl)cc2F)C1 96456378 NNXHQDCLGIKXFQ-ZETCQYMHSA-N 279.724 0.741 0 40 CCAB CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)N2CCCC2)O1 96057481 GONPPMIHOKWDSZ-JHJVBQTASA-N 295.383 0.912 0 40 CCAB COc1ccc(-c2cc(C(=O)NCCO)n[nH]2)cc1 96272556 DJDGCAXXYNGQPS-UHFFFAOYSA-N 261.281 0.807 0 40 CCAB O=S(=O)(Cc1ccc(C(F)(F)F)cc1)C[C@@H](O)CO 96452964 IRPSJXOLPMWYMR-JTQLQIEISA-N 298.282 0.973 0 40 CCAB C[C@@H](O)CNC(=O)N[C@H](C)COCC(F)(F)F 252491254 LJTQDLWOKGEQRG-RNFRBKRXSA-N 258.240 0.634 0 40 CCAB Cc1ccnc([C@@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 257237990 HJCWXHRVYJCOMM-NSHDSACASA-N 273.296 0.722 0 40 CCAB CC(C)C(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O 257217700 DAFJMYLOXCJUBU-MQYQWHSLSA-N 279.336 0.700 0 40 CCAB CC(=O)c1ccc(N2CCC(CS(N)(=O)=O)CC2)nc1 270366688 LRUBWEPSVBYTSS-UHFFFAOYSA-N 297.380 0.789 0 40 CCAB O=C(C1CCOCC1)N1CC(CN2C(=O)CCC2=O)C1 827763910 VJQAUUITJFSHNE-UHFFFAOYSA-N 280.324 0.020 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C 57280287 FLUVANVWYGOAPR-UHFFFAOYSA-N 268.338 0.849 0 40 CCAB CC(C)n1cnc(S(=O)(=O)N2CCCC[C@H]2CN)c1 95996591 JJESOZCBMVKERO-NSHDSACASA-N 286.401 0.966 0 40 CCAB CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)[S@]1=O 5602249 ZRMMEMKMDKEFLL-RNODOKPDSA-N 293.348 0.877 0 40 CCAB Cn1cc(NC(=O)CN2CCC[C@H](N3CCCC3)C2)cn1 19656121 NPUUIVDREROUIL-AWEZNQCLSA-N 291.399 0.919 0 40 CCAB Cc1ccnn1CCC(=O)N1CC[C@H](C(=O)O)C1 205706592 WTXQLDXNFOLXDZ-JTQLQIEISA-N 251.286 0.515 0 40 CCAB C[C@@H](Oc1ccccc1)C(=O)N1C[C@H]2C[C@H]1CS2(=O)=O 575605172 AJVSDKKGWXFYQX-NTZNESFSSA-N 295.360 0.852 0 40 CCAB O=C(N1CCOCC1)N1CCC[C@H](Oc2ccncn2)C1 575604643 BOMDUGSXOOOTPR-LBPRGKRZSA-N 292.339 0.772 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)NC2CCCC2)CC1 29320749 NIAJSCCBBIWJSA-UHFFFAOYSA-N 289.401 0.652 0 40 CCAB O=C(C1CCOCC1)N1CCC2(CCNC2=O)CC1 96046708 XLZCOOHSLOEJPP-UHFFFAOYSA-N 266.341 0.542 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)c3csnn3)C[C@@H]21 1565548993 KUUNQZPKISSVCF-QWRGUYRKSA-N 282.369 0.472 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1ccc2c(c1)CC(=O)N2 200312083 KJQIJNMNNMIORD-UHFFFAOYSA-N 277.129 0.435 0 40 CCAB CCc1cccc(NC(=O)N2CCO[C@H](C(N)=O)C2)c1 51584361 SHYFUJWUCISKGW-LBPRGKRZSA-N 277.324 0.967 0 40 CCAB COC(=O)CSc1nnc(-c2ccncc2)n1N 530151 BKQHBRIPRHQTNH-UHFFFAOYSA-N 265.298 0.319 0 40 CCAB C[C@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)O 796507 ULDXJXWXLCPYOY-XVKPBYJWSA-N 251.238 0.416 0 40 CCAB COC(=O)CNC(=O)CCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 23477920 OKHUZOIMEIFBIX-SDDRHHMPSA-N 298.383 0.997 0 40 CCAB C[C@@H](CN(C)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)O 42696156 HIKAXONYQFJDPQ-QWRGUYRKSA-N 296.367 0.957 0 40 CCAB COCCN1CC2=C(C1=O)[C@@H](c1ccccc1)NC(=O)N2 4854631 BNGXRIAGJDJPSB-CYBMUJFWSA-N 287.319 0.783 0 40 CCAB O=C1NCCN(C(=O)c2cnccn2)[C@@H]1c1cccs1 72303143 OZTQCJOXRPBTRS-LLVKDONJSA-N 288.332 0.851 0 40 CCAB CC[C@]12CSc3ncnc(OC)c3N1C(=O)C(=O)O2 1828164 QGRCOGRHSLKCMP-NSHDSACASA-N 281.293 0.587 0 40 CCAB CCOC(=O)CCNC(=O)c1cccnc1OCCOC 58292047 KKDWKALAPYKVIQ-UHFFFAOYSA-N 296.323 0.790 0 40 CCAB CNC(=O)NC(=O)CN(CCC1CCCCC1)CC(N)=O 58343120 JGQATUMJUMDSBV-UHFFFAOYSA-N 298.387 0.200 0 40 CCAB CCCNC(=O)CNS(=O)(=O)N1CCCC[C@H]1C 27957273 ZDKUKNFTQONAOJ-SNVBAGLBSA-N 277.390 0.221 0 40 CCAB CCS(=O)(=O)N1CC[C@H]2OCCC[C@@]2(COC)C1 107711240 OSDHUMNHYPTHNT-NEPJUHHUSA-N 277.386 0.854 0 40 CCAB Cc1ccc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)o1 29189824 WBAYXJPABARLQF-JTQLQIEISA-N 286.353 0.742 0 40 CCAB CC1(C)O[C@@H]2C(=O)[C@]3(COC(C)(C)O3)OC[C@H]2O1 2597020 IVWWFWFVSWOTLP-RGNHYFCHSA-N 258.270 0.585 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H](C)N2CCn3ccnc3C2)C[C@@H](C)O1 97201659 HOPCINRXSASOKR-JHJVBQTASA-N 292.383 0.723 0 40 CCAB CCn1cc(-c2nnc(SCC(N)=O)n2CC)cn1 2777860 LBKZISSGFRJMOV-UHFFFAOYSA-N 280.357 0.759 0 40 CCAB CCOC(=O)/C=C(/N)COCC(OCC)OCC 100037534 CSSOVURBILGQRA-JXMROGBWSA-N 261.318 0.808 0 40 CCAB O=C1NC(=O)C2(COC(c3cccnc3)OC2)S1 4126549 OTHHUYCGLNLJAN-UHFFFAOYSA-N 266.278 0.849 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CCOc2ccccc2F)CCO1 49864825 OGVPFYSERHBTCY-GFCCVEGCSA-N 297.282 0.907 0 40 CCAB O=[P@@](O)(CN1CCOCC1)[C@H]1CCCC[C@@H]1O 19730790 GQOFMOILUKYYEW-QWRGUYRKSA-N 263.274 0.850 0 40 CCAB CN1CCO[C@H](CNCc2nccn2CC(F)(F)F)C1 65611127 NHONWUUSVQWEBM-SNVBAGLBSA-N 292.305 0.866 0 40 CCAB CCOC(=O)Cn1cnc2nc3n(c2c1=O)CCC3 4705427 NDGRQBIGSDICGN-UHFFFAOYSA-N 262.269 0.102 0 40 CCAB C[C@H](NS(C)(=O)=O)c1ccc(NS(C)(=O)=O)cc1 71796153 JBLZQCLOOXVGMQ-QMMMGPOBSA-N 292.382 0.668 0 40 CCAB COCCS(=O)(=O)N1CCN(C)c2ccccc21 71920985 HZTHROCHIMZYJY-UHFFFAOYSA-N 270.354 0.919 0 40 CCAB COc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cn1 91410340 OWYZXWYXVUVTKC-UHFFFAOYSA-N 289.335 0.833 0 40 CCAB Cc1ccnc(NC(=O)CN(C)[C@H](C)C(=O)N(C)C)c1 69595695 QFDSLRLMDQEDFK-LLVKDONJSA-N 278.356 0.737 0 40 CCAB O=C(CN(C1CCCC1)C1CC1)N1CCNC1=O 69509414 MIWWMSUYNXKCSD-UHFFFAOYSA-N 251.330 0.945 0 40 CCAB O=C(Cn1ccccc1=O)N1CCC[C@H](n2cncn2)C1 72234727 ALUDCOHLSDEOSH-LBPRGKRZSA-N 287.323 0.304 0 40 CCAB Cc1ccccc1CC(=O)N1CCOC[C@@H]1C(=O)O 88374126 LUWGESWGGSPQEF-GFCCVEGCSA-N 263.293 0.850 0 40 CCAB O=C1NC[C@H](C(=O)NCc2ccccc2-n2cccn2)N1 89813940 TZZATLAUOVQOSJ-LLVKDONJSA-N 285.307 0.170 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)NC[C@@H]1CCOC1 89904389 YFICGKZHHHMRHA-QWRGUYRKSA-N 252.318 0.607 0 40 CCAB O=C1CO[C@]2(CNCCOC2)CN1c1ccc(F)c(F)c1 306123129 AFINQHGADYTRME-CQSZACIVSA-N 298.289 0.687 0 40 CCAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 32778270 LHPQUAXHWVHZCS-QMMMGPOBSA-N 290.323 0.161 0 40 CCAB CCc1nnc2ccc(-n3ncc(C(=O)OC)c3N)nn12 72206509 CZGFTVNVILPQST-UHFFFAOYSA-N 287.283 0.241 0 40 CCAB CCn1cc(CN(C)C(=O)[C@]2(C)CN(C)CCO2)c(C)n1 72378279 BHHREHFFLSGCDP-HNNXBMFYSA-N 294.399 0.891 0 40 CCAB Nc1nccc(C2CN(C(=O)c3cscn3)C2)n1 72381890 SHTGUMVXEQPALY-UHFFFAOYSA-N 261.310 0.755 0 40 CCAB CN(C)S(=O)(=O)c1cncc(Br)c1N 72210837 INOVUGFMMYQEMB-UHFFFAOYSA-N 280.147 0.677 0 40 CCAB CC(=O)NCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 46223829 BKRAQPRSNGNSBA-GFCCVEGCSA-N 289.335 0.292 0 40 CCAB NCC(=O)N(Cc1cccc2c1OCCO2)C1CC1 79421452 YXFNRWZGVAXSSR-UHFFFAOYSA-N 262.309 0.908 0 40 CCAB Cc1cc(S(=O)(=O)N[C@H](CCO)C(=O)O)c(C)s1 40699473 KUTZITYCCOCPJP-MRVPVSSYSA-N 293.366 0.479 0 40 CCAB CC(=O)c1ccc(CNC(=O)[C@H]2CCCN2)nc1C 195554898 HQIKTYFTPCZAPG-CYBMUJFWSA-N 261.325 0.961 0 40 CCAB COC(=O)[C@H](CSCC(F)(F)F)NC(C)=O 225446737 CIMUWXXDEGAAMZ-LURJTMIESA-N 259.249 0.960 0 40 CCAB COCCN1C[C@H]2CN(Cc3ccccn3)CCN2C1=O 85436248 VSTVEJKAJYGLSV-CQSZACIVSA-N 290.367 0.650 0 40 CCAB biogenic,in-vitro C[C@@H]1Cc2cc(S(=O)(=O)NCCCN)ccc2O1 97229273 GDSVVPKJDANVRM-SECBINFHSA-N 270.354 0.637 0 40 CCAB CCN1C[C@H]2O[C@H](C[C@@H]2C(=O)NCc2cccnc2)C1 96253310 LDCKFYYGFJCCPJ-HZSPNIEDSA-N 275.352 0.807 0 40 CCAB NC(=O)[C@H]1CN(c2ccc(Br)cn2)CCO1 96417289 XBTGHKPFOIJQAB-MRVPVSSYSA-N 286.129 0.535 0 40 CCAB CO[C@H]1CN(C(=O)C2CCOCC2)[C@@H]2CCCO[C@H]12 96057428 IUEZUZUUNHDFOI-AGIUHOORSA-N 269.341 0.818 0 40 CCAB CC(C)C[C@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 96113666 ANMCSRRFYPSNMN-LURJTMIESA-N 264.289 0.846 0 40 CCAB biogenic CN1CCC2(CC1)CN(C(=O)Cc1cccnc1)CCO2 96158981 XXEGFXDOCZLDKF-UHFFFAOYSA-N 289.379 0.947 0 40 CCAB CC(C)Cc1cc(C(=O)NC[C@@H](O)c2cnn(C)c2)[nH]n1 96447029 QQXLHDWUVRJCMI-CYBMUJFWSA-N 291.355 0.805 0 40 CCAB COCCN1CCO[C@H]2CN(C(=O)c3cccs3)C[C@H]21 96246453 GGWNWCDGYCQHFT-NEPJUHHUSA-N 296.392 0.920 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(N)CN 242688604 VUQCUJWKPOMWSJ-JHJVBQTASA-N 268.382 0.552 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)CCc2cccnc2)CCO1 257287209 POYCMHZGGIQZIT-OAHLLOKOSA-N 291.351 0.378 0 40 CCAB O=C1CCCN1CC(=O)N1CCNC[C@H]1c1ccccc1 257303460 SHISPLGPZUAXIE-AWEZNQCLSA-N 287.363 0.782 0 40 CCAB CC(=O)N1CCN(Cc2cccc(C)n2)C[C@H](C(N)=O)C1 257258799 KVPFVXLXELMEOV-ZDUSSCGKSA-N 290.367 0.156 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@H](c2ccnc(O)n2)C1 257255322 KHARUXOBYRLFEI-VIFPVBQESA-N 286.357 0.168 0 40 CCAB Cc1cnc(NC(=O)C2CN(S(C)(=O)=O)C2)s1 70817904 BEIDZKMDAALUTL-UHFFFAOYSA-N 275.355 0.281 0 40 CCAB Cc1noc(C)c1C(=O)N(C)[C@H]1CCS(=O)(=O)C1 48674794 RKBPKWSTNTZJES-VIFPVBQESA-N 272.326 0.551 0 40 CCAB CCCC(=O)N[C@H]1CCCN(C(=O)Cn2nccn2)C1 75105105 SCWIXQNDPUOJME-NSHDSACASA-N 279.344 0.185 0 40 CCAB C[C@H](C(=O)NCCN1CCCCC1)n1cncn1 40107525 NNWLRPIMIIIACL-LLVKDONJSA-N 251.334 0.441 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1cc(C)on1 13629827 DWRGEWHOSLKQNF-SNVBAGLBSA-N 280.328 0.522 0 40 CCAB Cc1nc2n(n1)[C@H](C(=O)NCc1ccco1)CC(=O)N2 17007387 NGWKWPRRGAMECL-VIFPVBQESA-N 275.268 0.379 0 40 CCAB Cc1nccn1CCNC(=O)[C@H]1CN2CCC1CC2 19288177 CGTPRNLHWFDFCC-ZDUSSCGKSA-N 262.357 0.650 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 38580908 BDISLHPIKVZWDN-KZVJFYERSA-N 255.270 0.918 0 40 CCAB CCS(=O)(=O)N1CCC[C@H](c2ccn(C)n2)C1 575606572 JFZZDEIPEQIQPV-JTQLQIEISA-N 257.359 0.949 0 40 CCAB Cc1nnsc1C(=O)N[C@@H](Cn1cncn1)C(C)C 575609604 XTSQVNNEVQFYRK-VIFPVBQESA-N 280.357 0.893 0 40 CCAB Cc1cccc(CC(=O)N2CC(N3CCNC(=O)C3)C2)c1 575606690 ROVKMLRNRCEOAM-UHFFFAOYSA-N 287.363 0.180 0 40 CCAB COCCCNC(=O)NCc1nc(-c2cnn(C)c2)no1 390829090 CQXNLWXAJJHZPA-UHFFFAOYSA-N 294.315 0.306 0 40 CCAB Cc1nnc(CN2CCC[C@@H](NC(=O)C3CC3)C2)n1C 1889073514 FKUOYZRGFRPKIC-GFCCVEGCSA-N 277.372 0.614 0 40 CCAB COCC[C@@](C)(O)CNC(=O)c1ccc2c(c1)OCO2 231682193 ZAUYJNJNBRPDAS-CQSZACIVSA-N 281.308 0.933 0 40 CCAB C[C@@H]1CN(CCn2nc3ccccn3c2=O)C[C@@H](C)O1 32777960 MIZSNFZUYBRNCE-VXGBXAGGSA-N 276.340 0.605 0 40 CCAB CC(C)NC(=O)[C@@H](C)N1CCN(C[C@H]2CCCOC2)CC1 2086865398 TZXZEJLOQZZBDG-HUUCEWRRSA-N 297.443 0.944 0 40 CCAB O=C(/C=C/c1ccccc1)N1CC[C@@H](N2C(=O)CNC2=O)C1 585331505 NJHAYVMAMVTAHJ-KTRBRXNASA-N 299.330 0.853 0 40 CCAB CNCCCNC(=O)C(=O)Nc1cccc(O)c1 40286636 PETBMYQISLNPAS-UHFFFAOYSA-N 251.286 0.056 0 40 CCAB COC[C@H](C)NC(=O)c1cnn(C)c1-n1cccc1 30880964 VOSKEDCHJKCDTK-JTQLQIEISA-N 262.313 0.976 0 40 CCAB COc1c(C)cnc(CNC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1C 50448115 HTJDRRPOBHEBOP-ONGXEEELSA-N 279.296 0.988 0 40 CCAB Cc1cccc(C(=O)NC[C@H](C)N2CCOCC2)n1 40509822 ZJRIPTGAQOOQHA-LBPRGKRZSA-N 263.341 0.841 0 40 CCAB CC(=O)c1c(C)[nH]c(C(=O)NCCCC(N)=O)c1C 40523761 VKUYBMIGANNBQN-UHFFFAOYSA-N 265.313 0.829 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H]2CCNC2)cc1OC 52093437 WSEDPUNPDKHUAE-SECBINFHSA-N 286.353 0.344 0 40 CCAB NC(=O)[C@H]1CCN(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)C1 102152916 ZGIRASOYFOGIHQ-NAKRPEOUSA-N 267.398 0.857 0 40 CCAB Cc1cn(CC(=O)N2c3ccccc3C[C@@H]2C)c(=O)[nH]c1=O 32788316 PKCPICUHQYZJLH-NSHDSACASA-N 299.330 0.823 0 40 CCAB CCNC(=O)CSc1nc(=O)ccn1C1CC1 78528254 MDRJNMMPDISOSJ-UHFFFAOYSA-N 253.327 0.806 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@H]1CCC(=O)NC1 47863960 YRZFNKKCWSGNCJ-JTQLQIEISA-N 265.313 0.776 0 40 CCAB CC(=O)[C@H](C)C(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=O)N[C@]12C 1855904 OUQMTPPQUKTVHA-YLJLNXRRSA-N 296.327 0.193 0 40 CCAB Cc1cccc(NC(=O)C[C@H](NC[C@@H](C)O)C(=O)O)c1 4279950 OPGJMWUIEGIQJZ-PWSUYJOCSA-N 280.324 0.747 0 40 CCAB CNCCC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 6522634 YMJXWTUGELXDBC-LBPRGKRZSA-N 286.397 0.634 0 40 CCAB COc1ccccc1CCC(=O)N1CCO[C@@H](C(=O)O)C1 43701788 CTPDDABKWHQXCT-CYBMUJFWSA-N 293.319 0.940 0 40 CCAB Cn1ccc(NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)n1 26405919 FYEZRYIOMCBOID-GFCCVEGCSA-N 297.322 0.829 0 40 CCAB C[C@H]1CN(CC(=O)N2CCO[C@H](C)C2)C[C@@H](C)O1 44892700 HPJJNTPSHMOVDS-UTUOFQBUSA-N 256.346 0.343 0 40 CCAB CCn1nc(C)c2ncnc(N3CCN(C)CC3)c21 57280090 YJFYNVRGEZKOSF-UHFFFAOYSA-N 260.345 0.906 0 40 CCAB CCOC(CNC(=O)NC(=O)c1cccnc1)OCC 2153062 QJLAVWOEIICHHF-UHFFFAOYSA-N 281.312 0.920 0 40 CCAB CN(c1ccc(OS(C)(=O)=O)cc1)S(C)(=O)=O 2171905 MSDCPDPWIKBMJN-UHFFFAOYSA-N 279.339 0.421 0 40 CCAB COC(=O)c1ccccc1NC(=O)CN1CSCC1=O 9737666 JQSWRNHKGCJRNM-UHFFFAOYSA-N 294.332 0.945 0 40 CCAB O=C(COCC(F)(F)F)NCCn1ccnc1 60503604 UVYOKIRXZDZUOL-UHFFFAOYSA-N 251.208 0.578 0 40 CCAB Cc1cccc(OCCNC(=O)[C@@H]2CCC(=O)N2)c1 60612512 GJKSFHYKNCEJPI-LBPRGKRZSA-N 262.309 0.769 0 40 CCAB CC(=O)N(C(C)=O)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O 104214381 VDIJSDAEXYFYRU-ISFYIQIJSA-N 288.303 0.350 0 40 CCAB C[C@@H](NC(=O)Nc1nncs1)c1nncn1C 46964624 OJFZMKNQOMCHSO-RXMQYKEDSA-N 253.291 0.549 0 40 CCAB Cn1c(CN[C@@H]2CCS(=O)(=O)C2)nc2ccccc21 37395678 FPGFUMSTWIGRAQ-SNVBAGLBSA-N 279.365 0.850 0 40 CCAB N=C1SCC(=O)N1CCN1C(=N)SCC1=O 104085616 UAWVUERZHKTHCV-UHFFFAOYSA-N 258.328 0.007 0 40 CCAB COCCN1CCCN(C(=O)c2cnc(C)cn2)CC1 48251593 IWDHJXQJBOXMSK-UHFFFAOYSA-N 278.356 0.579 0 40 CCAB CCN1CCC[C@H]1CNS(=O)(=O)c1cnn(C)c1 48251867 DBMBVQNDICHTPT-JTQLQIEISA-N 272.374 0.183 0 40 CCAB Cc1ccccc1CCNC(=O)[C@H](C)N(C)CC(N)=O 48871801 ZBSACRDSKSIFOH-LBPRGKRZSA-N 277.368 0.459 0 40 CCAB Nc1nc(N)nc(CSc2nnc3ccccn23)n1 7111392 WTJLEUZSTUQUAS-UHFFFAOYSA-N 274.313 0.371 0 40 CCAB Cc1ccc(C(=O)N2CCO[C@@H](CC(=O)O)C2)o1 91292425 LEHBFCKMWSICFY-VIFPVBQESA-N 253.254 0.904 0 40 CCAB COc1cc(C)c(S(=O)(=O)Nn2cnnc2)cc1C 16780770 XUDHWFBZBLYVMN-UHFFFAOYSA-N 282.325 0.836 0 40 CCAB CS(=O)(=O)N[C@H]1CCCN(Cc2ccccn2)C1 69443304 OYGAYLNNKGLHSU-LBPRGKRZSA-N 269.370 0.595 0 40 CCAB COc1cc2nc(CCC(=O)O)c(=O)n(C)c2cc1OC 65740323 ZUSOXWFHBYXTGJ-UHFFFAOYSA-N 292.291 0.968 0 40 CCAB in-vitro C[C@H](C(=O)N1CCC[C@H]1[C@@H]1CCCN1C)n1cncn1 69616295 IOACFDHGGRTJQV-AGIUHOORSA-N 277.372 0.924 0 40 CCAB CCn1cnc(S(=O)(=O)N2CC(O)(C3CC3)C2)c1 92910427 PBTFLLBSIYRPFX-UHFFFAOYSA-N 271.342 0.048 0 40 CCAB C[C@@H](O)[C@H]1C(=O)N2C([C@H]3CCCO3)=C(C(=O)O)S[C@H]12 72194390 QGGAJNBAMNUGJE-FHZUQPTBSA-N 285.321 0.374 0 40 CCAB CC1(C)C(=O)NCCN1C(=O)c1ccc(CN)o1 94571936 XWKDRZIJJNUJFY-UHFFFAOYSA-N 251.286 0.089 0 40 CCAB C[C@H](O)C[C@H]1COCCN1C(=O)NCc1ccn(C)c1 97095087 LVCSXVVZMAZRAY-AAEUAGOBSA-N 281.356 0.706 0 40 CCAB CC(C)(C)CC(=O)NC[C@@](C)(O)CN1CCOCC1 76092236 WXTLSSXHCUTCDV-CQSZACIVSA-N 272.389 0.622 0 40 CCAB COC(=O)C1(N)CC2(CN(C(=O)OC(C)(C)C)C2)C1 306145333 BQZFSYIHWFYSBV-UHFFFAOYSA-N 270.329 0.888 0 40 CCAB COCCN1CCN(CC(=O)N(C)CC(F)(F)F)CC1 69924218 PNKHRHYOIDIZBK-UHFFFAOYSA-N 297.321 0.271 0 40 CCAB O=C(NCCc1ccsc1)N1CCS(=O)(=O)CC1 171586405 JZAJVRGGRCLKAM-UHFFFAOYSA-N 288.394 0.731 0 40 CCAB CC(C)(C)OC(=O)[C@@H]1CCCN2CCC[C@H](N)C(=O)N12 34657475 VEHCGRZUQHIHEU-QWRGUYRKSA-N 283.372 0.657 0 40 CCAB C/C=C/C(=O)NCCN1CCN(C(=O)/C=C/C)CC1 31624094 UEPDQEHSYFDDDK-GGWOSOGESA-N 265.357 0.399 0 40 CCAB COc1ccc(CN2CCN3C(=O)N(C)C[C@H]3C2)cn1 77266833 DTSXAPDKGDXQJB-LBPRGKRZSA-N 276.340 0.642 0 40 CCAB biogenic,in-vitro COCC(=O)N1CCC[C@@H]1c1cncc(-n2ccnc2)n1 72378460 XHSKGDKADADTHK-GFCCVEGCSA-N 287.323 0.972 0 40 CCAB CC(C)(C)c1cc(=O)[nH]c(N2CCNC(=O)C2)n1 72220995 FLHBMFFXFYRXSQ-UHFFFAOYSA-N 250.302 0.004 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)C(=O)O 218522613 QSYZRGCBUDMZIR-GVXVVHGQSA-N 283.349 0.678 0 40 CCAB Cc1cc2c(=O)n(CC(=O)N3CCOCC3)cnc2s1 89694816 QJHCTTYZPGWUGL-UHFFFAOYSA-N 293.348 0.625 0 40 CCAB CC(C)Oc1ccc(NC(=O)C(=O)NC[C@H](C)O)cc1 42646627 ZZIXBMOULFUGHI-JTQLQIEISA-N 280.324 0.909 0 40 CCAB COC(=O)[C@H](NCc1sc(C)nc1C)[C@@H](C)O 191959502 OWURPPNULOKNTP-GMSGAONNSA-N 258.343 0.772 0 40 CCAB COc1cccc(OC)c1CNC(=O)CN1CCCC1=O 225885203 LLXXCTWGPQSAGX-UHFFFAOYSA-N 292.335 0.942 0 40 CCAB Cn1cc(CCCn2c(-c3cnccn3)noc2=O)cn1 88239812 KLQBSIQSGWXTHF-UHFFFAOYSA-N 286.295 0.660 0 40 CCAB O=c1[nH]cccc1S(=O)(=O)NC1CCCCC1 96511713 XLJYDHBLICGIEO-UHFFFAOYSA-N 256.327 0.986 0 40 CCAB C[C@H](CCN(C)C)NS(=O)(=O)c1cccnc1 96428390 CAOOCDOGDAXHNH-SNVBAGLBSA-N 257.359 0.700 0 40 CCAB CC(=O)N1CCO[C@H]2CCN(c3cnccn3)CC[C@H]21 96249504 LTYYUTHMUHTPBL-OLZOCXBDSA-N 276.340 0.693 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccoc2)Cc2cncn21 247942836 JAWJJQPFMRIRDB-LLVKDONJSA-N 274.280 0.419 0 40 CCAB CN1CCN(CCCc2ccccc2)C[C@H](C(N)=O)C1 257261694 LILBZIZVNZHHMG-OAHLLOKOSA-N 275.396 0.968 0 40 CCAB CC(=O)N1CCc2nnc([C@H]3CCCCN3)n2CC1 257266693 MEBURNBBSGQTTC-LLVKDONJSA-N 263.345 0.497 0 40 CCAB O=C(NC[C@H](O)c1ccc2c(c1)CCO2)C(=O)NC1CC1 85559459 LMAQQFGWIIBVKR-LBPRGKRZSA-N 290.319 0.050 0 40 CCAB Cn1nc(C(=O)NCc2ccc(C3CC3)nc2)ccc1=O 585150257 NEDMYWRRVAMVLS-UHFFFAOYSA-N 284.319 0.983 0 40 CCAB Nc1cnn(CCF)c1C(=O)NC[C@@H]1CCCO1 685936070 CTFUUOMPRLTJCI-QMMMGPOBSA-N 256.281 0.344 0 40 CCAB C[C@H]1C[C@H]2NC(=O)C[C@H]2[C@@H]1CNC1CCN(C)CC1 1775964460 XULQWJATHRBDEW-SCUASFONSA-N 265.401 0.831 0 40 CCAB biogenic,in-vitro CCCNC(=O)CS(=O)(=O)c1ccc(N)cc1 1726546 UAIJJDPBZVLWIR-UHFFFAOYSA-N 256.327 0.569 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](Oc2ncc(F)cn2)C1 575604817 FYFIQCZOCMUQQT-SECBINFHSA-N 275.305 0.419 0 40 CCAB CC[C@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C 5424472 PRRVXLPKMGNIEC-ZETCQYMHSA-N 265.317 0.181 0 40 CCAB COCCCNc1ccnc2c1c(=O)n(C)c(=O)n2C 22767767 FJSYNHULKXOFID-UHFFFAOYSA-N 278.312 0.081 0 40 CCAB Cc1cc(C(=O)OCC(=O)N2CCOCC2)c(C)o1 5861258 RXKDPTGNVGGTGO-UHFFFAOYSA-N 267.281 0.912 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)N1CCC[C@@H](C(=O)OCC)C1 15402155 IXFKDHTYCDIYLF-GHMZBOCLSA-N 299.371 0.496 0 40 CCAB CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CCC[C@H](C(=O)O)C1 108657417 ZEEPTVVVHRTIFO-OUAUKWLOSA-N 282.340 0.614 0 40 CCAB COc1cc(CNC(=O)c2nccnc2N)ccn1 12758262 QLOMRPVAJJJLJI-UHFFFAOYSA-N 259.269 0.392 0 40 CCAB Cc1c[nH]nc1[C@H]1CN(c2ncnc3[nH]cnc23)CCO1 2037844088 NWMPBEBTQKLBGM-SECBINFHSA-N 285.311 0.962 0 40 CCAB CCCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O 2952111 BTPIMOQWADYUFU-UHFFFAOYSA-N 289.335 0.996 0 40 CCAB C[C@H](O)CNC(=O)C(=O)NCCC1=CCCCC1 38717812 NXRWGQJGCOBUNZ-JTQLQIEISA-N 254.330 0.490 0 40 CCAB CN(Cc1cnn(C)c1)Cn1ncn(C)c1=S 40091184 PIESLWAQUOLOKG-UHFFFAOYSA-N 252.347 0.774 0 40 CCAB Cc1cc(C)n(-c2ccc(C(=O)N3CCNC(=O)C3)cn2)n1 40514004 IWXYFIJABQRXTF-UHFFFAOYSA-N 299.334 0.456 0 40 CCAB NC(=O)c1ccccc1OCC(=O)N1CCOCC1 205693 GBGMXNFNGKPRCI-UHFFFAOYSA-N 264.281 0.023 0 40 CCAB C[C@H]1CN(Cc2oc(CO)cc(=O)c2O)C[C@H](C)O1 21673388 OFKFUZZPDNRMBL-IUCAKERBSA-N 269.297 0.447 0 40 CCAB C[C@H]1CN(C(=O)CSc2nnnn2C2CC2)CCO1 32865255 MOVJGWCSYCPYTJ-QMMMGPOBSA-N 283.357 0.347 0 40 CCAB C[C@H](NC(=O)COc1ccccc1)C(=O)N(C)C 47653445 KCJZQIYGLDYWLA-JTQLQIEISA-N 250.298 0.658 0 40 CCAB CNC(=O)c1nn(CCCOC)c(=O)c2ccccc12 78517641 PLTKOLDGMAAWIG-UHFFFAOYSA-N 275.308 0.793 0 40 CCAB COC(=O)[C@H](C)NC(=O)c1cnc2scc(C)n2c1=O 79494078 VMXDDVDHSJYEEX-ZETCQYMHSA-N 295.320 0.356 0 40 CCAB CCOc1ccc(C(=O)OCC(=O)NC(=O)NC)cc1 3403306 ABYXAZGOAHHFJP-UHFFFAOYSA-N 280.280 0.698 0 40 CCAB CCOC(=O)N1CCN(C(=O)C(=O)N2CCCCC2)CC1 6955502 MVDMKRAZEJGPIR-UHFFFAOYSA-N 297.355 0.300 0 40 CCAB COCC(=O)NC[C@H](c1cccs1)N1CCN(C)CC1 57288226 GWOCFQLHUYSQRX-GFCCVEGCSA-N 297.424 0.799 0 40 CCAB NC(=O)[C@@H]1C[C@H](O)CN1Cc1cccc(Br)c1 108319309 BCZDWCMNKFIEEJ-QWRGUYRKSA-N 299.168 0.870 0 40 CCAB COc1ccc(NC(=O)C[C@@H]2NCCNC2=O)cc1Cl 8209213 ZMQHZFDFXMSGRE-JTQLQIEISA-N 297.742 0.765 0 40 CCAB COC(=O)CCN1CCN(c2nccc(C)n2)[C@H](C)C1 108329082 KMVSZIYIWNRAQT-GFCCVEGCSA-N 278.356 0.859 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccco2)[nH]n1 28993913 XCJMEZLHHOBAMD-QMMMGPOBSA-N 295.320 0.587 0 40 CCAB C[C@H](NC(=O)CN(C)S(C)(=O)=O)c1cccnc1 46041751 DSGKTUPVDIJUQX-VIFPVBQESA-N 271.342 0.150 0 40 CCAB COC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 100420033 BQULDHJKWBKOJR-JIXVBMEVSA-N 292.291 0.087 0 40 CCAB CN(C)CCCNC(=O)c1cccc(NS(C)(=O)=O)c1 10314815 JJONYFKEKKPEAA-UHFFFAOYSA-N 299.396 0.740 0 40 CCAB CN(C)[C@@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1ccsc1 65588523 UYODMXBSKLTCBI-PWSUYJOCSA-N 295.408 0.993 0 40 CCAB CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](CC(=O)O)O2 19769922 ZBNGRAMQKOOTAO-SNVBAGLBSA-N 299.304 0.654 0 40 CCAB CCC(=O)N1CC[C@H](NC(=O)Nc2ncco2)C1 97377946 PBVRGRSGASRJFX-QMMMGPOBSA-N 252.274 0.807 0 40 CCAB Cc1cnn(CC(=O)N[C@H](Cc2ccccc2)C(N)=O)c1 69386513 CDJOOCZDNVMRFO-CYBMUJFWSA-N 286.335 0.404 0 40 CCAB O=C1NCCN1[C@H]1CCCN(CC2=CCCOC2)C1 92189120 SGSVUKOWGBQQMF-ZDUSSCGKSA-N 265.357 0.823 0 40 CCAB O=C(NC[C@H](O)CO)c1ccccc1OC[C@@H]1CCCO1 84500092 VKHBZUGWHQAJIR-RYUDHWBXSA-N 295.335 0.327 0 40 CCAB CN1CC[C@H](C(=O)N2CCCN(c3cccnn3)CC2)C1 75603322 KKYPBIMOPSQNGW-ZDUSSCGKSA-N 289.383 0.467 0 40 CCAB CNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1 408708012 FQGQRXXZCLGUTK-UHFFFAOYSA-N 261.281 0.263 0 40 CCAB CCCCn1nnc(NC(=S)NC(=O)CC)n1 33853394 BLKOSOJXUUSHHF-UHFFFAOYSA-N 256.335 0.696 0 40 CCAB COCCNC(=O)Cn1cnc(-c2ccccc2)cc1=O 38518094 ZCAQBLVMIRKKHC-UHFFFAOYSA-N 287.319 0.673 0 40 CCAB CCC(=O)N([C@@H](CC)CO)[C@@H]1CCS(=O)(=O)C1 217345391 FPVYJVRFKOXQPI-VHSXEESVSA-N 263.359 0.183 0 40 CCAB CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC)[C@H]1O 39945582 KCXVHILKGUDBTH-JNWWKETESA-N 296.319 0.848 0 40 CCAB CC(=O)N(C[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C1CC1 79418085 JIMOBWCQKUEOGS-KBPBESRZSA-N 281.400 0.972 0 40 CCAB O=C(O)C[C@H]1CSc2nc3c(c(=O)n21)CCC3 31772026 AVKVWTXAKRLXLY-LURJTMIESA-N 252.295 0.854 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCCOc2ccccc2)N1 75171518 XLSYVRKCRFSLHG-LBPRGKRZSA-N 294.376 0.803 0 40 CCAB Cc1cc(C)c2c(c1)[C@@H](NC(=O)Cn1cnnn1)CCO2 79333628 WIMVXNYRANJKTH-LBPRGKRZSA-N 287.323 0.930 0 40 CCAB Cc1cnc(C[C@@H]2COCCN(C(=O)C3CNC3)C2)cn1 72388206 STVLTOYYXKXWIL-LBPRGKRZSA-N 290.367 0.022 0 40 CCAB Cc1cnc(C(=O)N2CC[C@@H](Oc3cccnn3)C2)cn1 225416906 XYMZMTNYGIFXQG-LLVKDONJSA-N 285.307 0.869 0 40 CCAB O=C(COc1ccc(Cl)cc1)NC[C@@]1(O)CCOC1 178928149 BAUBOWNYUCMLCA-ZDUSSCGKSA-N 285.727 0.986 0 40 CCAB O=C(C[C@H]1N[C@H]2CCCC[C@@H]2NC1=O)NC1CC1 95117671 NJUAPHDAYSTOMW-GARJFASQSA-N 251.330 0.054 0 40 CCAB O=C(C1[C@H]2CCCC[C@@H]12)N(CCO)CCN1CCOCC1 95441405 PQFXTEKRBJGRHS-YIONKMFJSA-N 296.411 0.576 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2C[C@@H](C)C[C@@H](C)C2)n(C)n1 96192416 BWRMBRFQOQIKKM-PHIMTYICSA-N 292.383 0.963 0 40 CCAB CCn1ncc(N2CC[C@@H](C(=O)O)C2)c(Cl)c1=O 96516192 WWZIFGGNYPJGKB-SSDOTTSWSA-N 271.704 0.828 0 40 CCAB Cc1ccc(F)c(N(C#N)CC(=O)N2CCNC2=O)c1 96436669 ZFGBVQNTGQRUAJ-UHFFFAOYSA-N 276.271 0.973 0 40 CCAB O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1ccccc1Cl 257224951 FECBMLOWPLQZQJ-GMTAPVOTSA-N 255.701 0.954 0 40 CCAB O=C(c1cccs1)N1CC[C@](O)(CN2CCOCC2)C1 257294755 QVPJMWBYOBDPFD-AWEZNQCLSA-N 296.392 0.657 0 40 CCAB COCC(C)(C)C(=O)N1CC[C@@H](O)C(F)(F)C1 617809295 NGOQEJKPAHLSMN-MRVPVSSYSA-N 251.273 0.888 0 40 CCAB COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccno1 585277341 UUONIQIRAPHRTB-LBPRGKRZSA-N 267.285 0.171 0 40 CCAB Cc1c(C(=O)N2CCC[C@@H](C)[C@H]2CN)cnn1C 70175973 HHZQUXRIWGLYHS-BXKDBHETSA-N 250.346 0.928 0 40 CCAB Cc1cccnc1NC(=O)C1CN(S(=O)(=O)C2CC2)C1 70838692 WANFITSDGUBQAF-UHFFFAOYSA-N 295.364 0.753 0 40 CCAB COC1CCN(S(=O)(=O)C[C@@H]2CCCCO2)CC1 83897762 WFGFDEYPSCTGJG-LBPRGKRZSA-N 277.386 0.996 0 40 CCAB CCCS(=O)(=O)c1ccccc1C(=O)N[C@H](C)C(N)=O 41786808 YBFVXJHURYBZHT-SECBINFHSA-N 298.364 0.474 0 40 CCAB O=C1CC2(CN(Cc3cnc[nH]3)C2)ON1CC1CC1 1549162769 VRKHTSZHKCODNT-UHFFFAOYSA-N 262.313 0.538 0 40 CCAB COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1ccccc1 16997581 POUMRJPRROOAGQ-GFCCVEGCSA-N 273.292 0.924 0 40 CCAB biogenic,in-vitro CNc1ncccc1CN1CCO[C@@](C)(C(N)=O)C1 19746896 WYTVITOEELSPDK-CYBMUJFWSA-N 264.329 0.200 0 40 CCAB CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 2508273 MPDOETDMJHDGGV-QWRGUYRKSA-N 266.297 0.241 0 40 CCAB in-vitro Cn1ncnc1CN1CCO[C@H](C(=O)N2CCCCC2)C1 1888901023 IMAPSGMTJUBSIB-LBPRGKRZSA-N 293.371 0.028 0 40 CCAB CCn1nccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 2765998 WEEMAQILDJGPRZ-UHFFFAOYSA-N 294.336 0.803 0 40 CCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCCC1 13688693 DGCLEURWRBYQED-TXEJJXNPSA-N 276.336 0.950 0 40 CCAB COC[C@H]1CN(C(=O)C2(F)CC2)Cc2cn(C)nc21 1565548739 IGZMKIJIFJKRNO-SNVBAGLBSA-N 267.304 0.994 0 40 CCAB CCN(C1CC1)S(=O)(=O)c1ccc(OC)c(C(N)=O)c1 30359722 ALYLERSRWUPXEU-UHFFFAOYSA-N 298.364 0.967 0 40 CCAB C[C@@H](NS(=O)(=O)c1cnn(C)c1)[C@@H]1CCCO1 40528101 NRZXEXPRQSGKIU-SCZZXKLOSA-N 259.331 0.266 0 40 CCAB CCN(CC)C(=O)CN(C)C(=O)c1ncccn1 84765850 ICULDDAKFQIWHI-UHFFFAOYSA-N 250.302 0.417 0 40 CCAB NS(=O)(=O)Cc1ccc(CNC(=O)c2ccoc2)cc1 24610481 KNIKBPUITCHTMK-UHFFFAOYSA-N 294.332 0.998 0 40 CCAB CC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 3882390 XTVCCEKQOMHQJX-OAZVDXGHSA-N 251.282 0.652 0 40 CCAB Cc1nc2n(n1)C[C@H](N[C@@H]1C[C@@H](C)OC1=O)CC2 106787888 FGJQJQHHVRVXSQ-SZEHBUNVSA-N 250.302 0.195 0 40 CCAB C[C@H](O)CN1CCN(CCC(=O)NC(C)(C)C)C[C@@H]1C 106906621 MEOZEFQDBVZOIU-STQMWFEESA-N 285.432 0.678 0 40 CCAB COCCn1nc(C(=O)N[C@@H](C)C(C)C)ccc1=O 25316877 CZNAZIYTBCRFFJ-JTQLQIEISA-N 267.329 0.664 0 40 CCAB Cc1nc2n(CCF)cnn2c(=O)c1Br 1407166 IKRDHCXGILEMQF-UHFFFAOYSA-N 275.081 0.931 0 40 CCAB CC(=O)N1CCN(c2ccc(NC(=N)N)cc2)CC1 34936087 MSILSEAASITEGZ-UHFFFAOYSA-N 261.329 0.660 0 40 CCAB CCNC(=O)C(=O)Nc1ccc(-n2cncn2)c(F)c1 72291029 NGDABBUYZFGCLP-UHFFFAOYSA-N 277.259 0.481 0 40 CCAB C[C@H](NC(=O)c1ccoc1)C(=O)NC[C@H]1CCOC1 44977669 GXFNIOGWBPVLQE-VHSXEESVSA-N 266.297 0.551 0 40 CCAB CC(C)CCN1C[C@@H](C(=O)N2CCN(C)CC2)CC1=O 59835306 NFPWAVKTNLGBQT-ZDUSSCGKSA-N 281.400 0.655 0 40 CCAB CC1(C)OC[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CO)O1 247973643 UISOMPJTKIBFPF-KYXWUPHJSA-N 262.302 0.011 0 40 CCAB COc1cccc(NC(=O)C(=O)NC[C@H]2CCCO2)c1 2397810 DWOPFSPIOWKXMM-GFCCVEGCSA-N 278.308 0.929 0 40 CCAB CCC[C@@](C)(NS(=O)(=O)c1cnn(C)c1)C(=O)OC 36818364 ZHWBHORYOWUZNN-LLVKDONJSA-N 289.357 0.430 0 40 CCAB O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCCCC1 29461472 HUNUHPBZXHPSAF-UHFFFAOYSA-N 273.292 0.843 0 40 CCAB Cc1ccc(N2CCN(c3ncccn3)CC2)nn1 117004031 QUAHNNSSKXMSGU-UHFFFAOYSA-N 256.313 0.902 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@@H]1CCCN(c2cnccn2)C1 29752877 DJAYGWSPKZOFBB-CHWSQXEVSA-N 290.367 0.988 0 40 CCAB COc1cc(CN2C(=O)CC(=O)NC2=O)cc(OC)c1 12350756 RZLORVLJIUWQCL-UHFFFAOYSA-N 278.264 0.672 0 40 CCAB O=C(O)CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1 38342342 BBVQRMQSMLYXBD-LBPRGKRZSA-N 274.276 0.547 0 40 CCAB in-vitro CONC(=O)N[C@H]1CCCN(c2ncccn2)C1 48851340 NOKGWBNLCVXSAR-VIFPVBQESA-N 251.290 0.306 0 40 CCAB O=C(NCC1CC1)[C@H]1CCCN(C(=O)c2cnccn2)C1 49170436 QHWDPLPSTAMYFK-LBPRGKRZSA-N 288.351 0.855 0 40 CCAB Cc1cc([C@H](C)O)c2nc(N3CCOCC3)cc(=O)n2c1 95080427 VIXZNJXTMFRZSC-NSHDSACASA-N 289.335 0.893 0 40 CCAB in-vitro O=C1[C@@H]2C[C@@H](O)CN2C(=S)N1Cc1ccccc1 4833982 YRIPPFUZJJZPAL-MNOVXSKESA-N 262.334 0.749 0 40 CCAB CC(=O)N1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2 67172632 WLYIIQFJUMUMRC-UHFFFAOYSA-N 295.364 0.729 0 40 CCAB C[C@@H](C(N)=O)N1CCN(c2ccccc2F)CC1 15480177 NXEQQNWQHXKYTN-JTQLQIEISA-N 251.305 0.822 0 40 CCAB C[C@@H](C(=O)N1CCCc2ccccc21)N1CCNC(=O)C1 15544560 OFVPMFFWRUCXTA-LBPRGKRZSA-N 287.363 0.786 0 40 CCAB Cn1nnnc1SC[C@H](O)COc1ccccc1 16363637 IUJOKUSBCQAOGV-SECBINFHSA-N 266.326 0.742 0 40 CCAB Cc1nnc2n1CCN(C(=O)COC1CCCC1)C2 69483782 SUZOTFCIEYURBM-UHFFFAOYSA-N 264.329 0.888 0 40 CCAB Cc1ccc(/C=C/C(=O)N2CCCN(CC(N)=O)CC2)o1 69593338 OOSQRQWQJCMEFS-AATRIKPKSA-N 291.351 0.621 0 40 CCAB CCc1cccc(NC(=O)CN2CCO[C@@H](CO)C2)c1 94267645 ZEBOXEOORNVTLH-CQSZACIVSA-N 278.352 0.881 0 40 CCAB CCOC(=O)[C@@H]1C(=O)COC12CN(C(=O)OC(C)(C)C)C2 97758980 ISDNOBCIAZHUFO-JTQLQIEISA-N 299.323 0.755 0 40 CCAB COC(=O)[C@H](CO)NC(=O)c1sc(C)cc1OC 95993356 NMZBQIHCCMSCBA-ZETCQYMHSA-N 273.310 0.329 0 40 CCAB COc1ccc(C2=CCN(C(=O)CNC(N)=O)CC2)cc1 95954452 WEDBORJHFVTYNK-UHFFFAOYSA-N 289.335 0.979 0 40 CCAB CC(=O)N[C@@H]1CCCN(C(=O)N[C@@H](C)Cn2cccn2)C1 89904345 CCZCBTDCNAWBDN-WCQYABFASA-N 293.371 0.582 0 40 CCAB CN(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O 37487586 HMCBKQZSQXAHGE-NEPJUHHUSA-N 273.329 0.415 0 40 CCAB O=C(N1CC(O)([C@@H]2CCCCN2)C1)C(F)(F)F 306961247 JEIBGNIOOQCUKI-ZETCQYMHSA-N 252.236 0.264 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCCc1ccccc1 38488398 OGIDMPFZSBYPSE-UHFFFAOYSA-N 287.319 0.273 0 40 CCAB CN1CCO[C@](C)(C(=O)NCCCn2cccn2)C1 72378290 QXGCAOHCDKLFEY-ZDUSSCGKSA-N 266.345 0.110 0 40 CCAB O=C1OCCN1CCn1nnc(-c2cccc(F)c2)n1 31737137 HDBGFBFDKFGPNH-UHFFFAOYSA-N 277.259 0.931 0 40 CCAB Cc1nc(CCNC[C@]2(O)CCNC2)nc2c1CCC2 72458943 HBOBPFKACYEGNM-OAHLLOKOSA-N 276.384 0.130 0 40 CCAB COC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)C1CC1)C2 96056780 RRPPOADNEPXQIV-CHWSQXEVSA-N 289.397 0.996 0 40 CCAB O=C(c1cccnc1)N1CC(Nc2ncccn2)C1 238874867 NUEBSRDFPXLFPS-UHFFFAOYSA-N 255.281 0.808 0 40 CCAB Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](O)[C@H](N(C)C)C1 257308176 TVSMMZBZAMMTON-CHWSQXEVSA-N 280.372 0.092 0 40 CCAB CN1C(=O)CO[C@H]2CN(C(=O)CCc3cccnc3)C[C@@H]21 257212617 CEFQDRCDRSPZIW-STQMWFEESA-N 289.335 0.082 0 40 CCAB N=C1O[C@@H]2CSC[C@H]2N1C(=O)c1cnccn1 257219905 DITFCPDSUKXPPV-HTQZYQBOSA-N 250.283 0.368 0 40 CCAB O=C(c1ncc[nH]1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257330518 XOSZGNBPPUUXLG-CABZTGNLSA-N 251.286 0.166 0 40 CCAB Cc1cc(O)nc([C@H]2CN(c3ccncn3)CCO2)n1 257210923 BWROUHMPUIAUHT-SNVBAGLBSA-N 273.296 0.859 0 40 CCAB Cc1nccc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)n1 257326391 WXBGYWDHBNEKDK-KBPBESRZSA-N 263.341 0.901 0 40 CCAB O=C(OC1CCC(O)CC1)[C@H](CO)NOc1ccccc1 255187416 DJYQBHKBHPKEEL-YIZWMMSDSA-N 295.335 0.778 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)CO 252517053 ZDPQEINZCNRYAS-QJPTWQEYSA-N 255.339 0.277 0 40 CCAB Cn1ncnc1CN1CCNC(=O)c2ccccc21 271555785 MJPQEXRSDGPOFX-UHFFFAOYSA-N 257.297 0.565 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(S(=O)(=O)c1cccnc1)C2 575403718 JZRYSLIGEDIUQR-LLVKDONJSA-N 298.364 0.650 0 40 CCAB Cc1cccc(C)c1NC(=O)CN1CCNC(=O)C1 16585699 SRPKLGWKBCUCKM-UHFFFAOYSA-N 261.325 0.674 0 40 CCAB CNC(=O)C1CCN(c2cn[nH]c(=O)c2Cl)CC1 44891991 NZKPTLULNMQANW-UHFFFAOYSA-N 270.720 0.386 0 40 CCAB CCOCC(=O)N1CCC(N2CC[C@H](OC)C2)CC1 1565521926 IBNKFNVBLCJFBR-ZDUSSCGKSA-N 270.373 0.735 0 40 CCAB CC/C=C(\C)C(=O)NCCN1CCN(C(C)=O)CC1 96166218 XMJXNRSASYJAJS-LFYBBSHMSA-N 267.373 0.623 0 40 CCAB Cc1cnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)nc1 301812509 FEZAGGFTMZDKIP-CYBMUJFWSA-N 290.367 0.860 0 40 CCAB CC(C)(CN[C@H](C(N)=O)c1ccccc1)S(C)(=O)=O 95408400 VXGSORGEQFECJP-NSHDSACASA-N 284.381 0.626 0 40 CCAB CCOC(=O)[C@@](O)(NC(=O)C(F)(F)F)C(F)(F)F 3138608 RZWSTPBCQMBLEO-YFKPBYRVSA-N 283.124 0.479 0 40 CCAB Cc1cc(NC(=O)Cn2ncc3cccn3c2=O)no1 19119530 VMQWRKAPGKEBQO-UHFFFAOYSA-N 273.252 0.431 0 40 CCAB CCS(=O)(=O)N1CC[C@H](c2cc(=O)nc(C)[nH]2)C1 205672869 KGIQDMHBKUGVAR-VIFPVBQESA-N 271.342 0.217 0 40 CCAB CNC(=O)[C@H]1NCCc2cc(OC)c(OC)cc21 4994386 DBXPTZPQXJEWPY-LBPRGKRZSA-N 250.298 0.637 0 40 CCAB C[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(N)=O 22051129 PYZXYZOBPGPOFQ-WCBMZHEXSA-N 252.270 0.148 0 40 CCAB in-vitro Cn1ccc(C(=O)NC2(C(=O)O)CCCCC2)cc1=O 37419242 SRDPZZOWIGGJQP-UHFFFAOYSA-N 278.308 0.903 0 40 CCAB CC[C@@H]1CO[C@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1 1565546040 RJOVBDJOLLRWBZ-WCQYABFASA-N 289.397 0.839 0 40 CCAB CC[C@@H](C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 424158 XZDXOACACJTIOQ-SECBINFHSA-N 275.308 0.605 0 40 CCAB Cc1cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)no1 100002143 RCRBLLBFYVWIES-UFAOYGAJSA-N 276.248 0.354 0 40 CCAB CCCn1[nH]cc/c1=N\C(=O)CNCCn1cc(C)cn1 100923561 LSDDGUKVHCKBFU-QGOAFFKASA-N 290.371 0.448 0 40 CCAB CC(C)CNC(=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc21 101450047 GVTPGJPWNWOICU-GFCCVEGCSA-N 289.335 0.593 0 40 CCAB CCN1C(=O)N(CC)[C@H](OC(C)=O)[C@H]1OC(C)=O 226886 CMBOMSKDSWNIAR-NXEZZACHSA-N 258.274 0.542 0 40 CCAB Cc1cc(C)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1 558143 ZSHKZEUKSFLIOI-UHFFFAOYSA-N 290.352 0.954 0 40 CCAB CNC(=O)CS(=O)(=O)c1ccc2c(c1)OCCCO2 47644830 VPIWAYJZZRITMD-UHFFFAOYSA-N 285.321 0.368 0 40 CCAB CC(=O)N1CCC(NC(=O)Nc2nncs2)CC1 43129704 IEERLMAKUDICEG-UHFFFAOYSA-N 269.330 0.671 0 40 CCAB CN(C(=O)Cn1ncc2ccccc21)S(C)(=O)=O 79052308 QLIKAVRMPUXZFF-UHFFFAOYSA-N 267.310 0.454 0 40 CCAB CCOC(=O)[C@H]1C(=O)C(=O)N(C)[C@H]1c1ccccc1 1870209 KJDJDOWKPSGGBD-MNOVXSKESA-N 261.277 0.948 0 40 CCAB Nc1nc(-c2no[n+]([O-])c2-c2csc(N)n2)cs1 3117585 DODOXNWLHQTPBV-UHFFFAOYSA-N 282.310 0.719 0 40 CCAB Cc1cc([C@H]2CCCN2CCC(=O)NC(N)=O)no1 24835756 OOVQDCVDBOBNRS-SNVBAGLBSA-N 266.301 0.705 0 40 CCAB [O-][n+]1onc2c1CC[C@@H]1N(O)[C@H]3CCCC[C@H]3[C@]21O 4729775 UCVCSJWSCKNRFP-WQWPXVFUSA-N 267.285 0.074 0 40 CCAB Cn1ncnc1NC(=O)N[C@@H]1CCO[C@@H](C2CC2)C1 97142559 LXWFMOJLHQFEDR-NXEZZACHSA-N 265.317 0.894 0 40 CCAB CNS(=O)(=O)c1cccc(C(=O)NCCCOC)c1 28492571 XBLJNHYBBBCDSB-UHFFFAOYSA-N 286.353 0.361 0 40 CCAB CN1CC(=O)N(C[C@H](O)c2cc(F)ccc2F)C1=O 58407089 SHKMROWDTSXZPL-JTQLQIEISA-N 270.235 0.892 0 40 CCAB O=C(NCCc1ccccc1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100734290 HAUYFFDGFFLJSE-FQUUOJAGSA-N 287.315 1.000 0 40 CCAB Cc1nn(C)cc1/C=C1/NC(=S)N(C2CC2)C1=O 2526591 IWRSIGMIKVLPQD-BJMVGYQFSA-N 262.338 0.949 0 40 CCAB CCOC(=O)/C(C(N)=S)=C1\NN=C(c2ccncc2)O1 100955234 AZEHALNQZATWCU-DHZHZOJOSA-N 292.320 0.424 0 40 CCAB NC[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CCO1 11887501 DULRILILBLOSSG-JTQLQIEISA-N 290.772 0.688 0 40 CCAB C[C@H]1C[C@H]1C(=O)OCC(=O)NC(=O)NCc1ccco1 2640328 UDWDRPWFRONUER-WCBMZHEXSA-N 280.280 0.805 0 40 CCAB C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O 13413571 VDMMFAOUINDEGC-UFBFGSQYSA-N 257.293 0.714 0 40 CCAB O=C1[C@@H]2CSCN2C(=O)CN1CCc1ccccc1 4083710 SPEYDJQGWWQVBV-LBPRGKRZSA-N 276.361 0.973 0 40 CCAB biogenic CCOC(=O)c1cnn([C@H]2CCS(=O)(=O)C2)c1N 13718666 PCEDSNDHNRHRTL-ZETCQYMHSA-N 273.314 0.002 0 40 CCAB in-vitro Cc1nn(C)c(N(C)C)c1CN[C@@H]1CCCN(C)C1 65474337 HXLUPYVMNZBXCI-GFCCVEGCSA-N 265.405 0.978 0 40 CCAB C[C@H](O)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O 5425118 BCHACWAJZOMXHR-SDBXPKJASA-N 276.292 0.661 0 40 CCAB O=C(CCn1cnnn1)Nc1ccc(Cl)cn1 4751266 HDZLHHZMYLNOQI-UHFFFAOYSA-N 252.665 0.750 0 40 CCAB C[C@@H](C(=O)NCc1nc(C(=O)O)cs1)n1cccn1 90932460 UPEQKTALLFNEKY-ZETCQYMHSA-N 280.309 0.915 0 40 CCAB c1ccc(CN2CCN(c3ccc4nncn4n3)CC2)nc1 69878542 CJBSACFYEDVEJC-UHFFFAOYSA-N 295.350 0.842 0 40 CCAB Cc1cnn(CCN[C@@H](C)C(=O)NCC(F)(F)F)c1 69810271 SODCQIMOAGVWHH-VIFPVBQESA-N 278.278 0.848 0 40 CCAB Cn1ccc(C(=O)N2CCN(c3ncccn3)CC2)c1 74949718 QFFXYCMBPILESD-UHFFFAOYSA-N 271.324 0.778 0 40 CCAB O=C(Cn1cc(C2CC2)nn1)N[C@H]1c2ccccc2C[C@H]1O 89509749 MIZBQDCLSRAOIH-ZBFHGGJFSA-N 298.346 0.930 0 40 CCAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CNC(=O)N2)c1 89904587 JAOZWRPCSWWUKE-KCJUWKMLSA-N 293.323 0.562 0 40 CCAB CCN(CC)C(=O)CSc1nncn1CCOC 43463898 MBJIUWAVIBZRSQ-UHFFFAOYSA-N 272.374 0.885 0 40 CCAB COc1ccc(CN(C(=O)[C@H](C)N)C(C)C)nn1 79435894 XBQUCSQTQILPQS-VIFPVBQESA-N 252.318 0.569 0 40 CCAB COc1ccc(NC(=O)C(C)(C)NS(C)(=O)=O)cn1 225957806 UVXCYYZSDRTRGM-UHFFFAOYSA-N 287.341 0.357 0 40 CCAB CN(C)CC(=O)N1CCc2onc(Cn3cccn3)c2C1 96259783 DXWXQVYERHVKNK-UHFFFAOYSA-N 289.339 0.366 0 40 CCAB O=S(=O)(C1CC1)N1CCC2(CN(c3ncccn3)C2)C1 96202621 IAERVXKFPCKUQP-UHFFFAOYSA-N 294.380 0.481 0 40 CCAB O=C(N[C@H]1CCc2[nH]c(=O)ccc2C1)c1ccc[nH]1 96067536 CGRCPXUTOPRUNV-JTQLQIEISA-N 257.293 0.990 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(c3ccc(C)nn3)C[C@@H]2O1 96043220 RGXHKWDMFMNDAT-TUAOUCFPSA-N 276.340 0.515 0 40 CCAB COCC(=O)N1CCc2c(COC)cncc2C1 96059273 ZASGHDGCJRRMKY-UHFFFAOYSA-N 250.298 0.759 0 40 CCAB Nc1nc(N)c2c(n1)O[C@]1(CCN(Cc3ccncc3)C1)C2 257322933 WIBVFLWYMANCDN-OAHLLOKOSA-N 298.350 0.616 0 40 CCAB NC(=O)CN1CCC2(CC1)CO[C@H](Cc1cnccn1)C2 257313807 UUFNCAUNJFPSSD-CYBMUJFWSA-N 290.367 0.376 0 40 CCAB C[C@@]1(c2ccnc3ccnn23)CCCN1S(C)(=O)=O 257264378 LUCFWXDUXQLXQV-LBPRGKRZSA-N 280.353 1.000 0 40 CCAB CNC[C@@]1(O)CCCN(c2ccc3nccn3n2)C1 257326696 WYFKIUMARDOSOY-ZDUSSCGKSA-N 261.329 0.280 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257274904 NNDXSWJHBJLHQF-ZFWWWQNUSA-N 293.367 0.332 0 40 CCAB CC(C)(C)c1cnc(CCC(=O)NC(CO)CO)o1 283545968 HVVWVSJROBWMIL-UHFFFAOYSA-N 270.329 0.374 0 40 CCAB NC(=O)CN1CCC(COc2ncccn2)CC1 1775995517 ARAUJWGJFJAMNN-UHFFFAOYSA-N 250.302 0.053 0 40 CCAB O=C(NC[C@@H](O)c1ccsc1)C(=O)NC1CCCC1 56906416 HDHWBOHENXQDPC-LLVKDONJSA-N 282.365 0.957 0 40 CCAB CN1C[C@@H]2CN(C(=O)NC3CCOCC3)C[C@H]2C1 585383034 YTJSRRMQYBLRMI-GHMZBOCLSA-N 253.346 0.368 0 40 CCAB COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCN(C2CC2)CC1 89396505 GBQZJMSOJIRHCN-WDEREUQCSA-N 252.314 0.102 0 40 CCAB Cc1nc(C(=O)N2CCC[C@@H]2C(N)=O)ccc1F 1889098671 KOXFVUSMHFDSDE-SNVBAGLBSA-N 251.261 0.619 0 40 CCAB CN1OC2(CCN(Cc3ccn(C)n3)CC2)CC1=O 1549168160 UGGLLVMYQYHJGQ-UHFFFAOYSA-N 264.329 0.548 0 40 CCAB C/C=C/Cn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C 12411804 KNUDYLBZJMICCT-VMPITWQZSA-N 291.355 0.846 0 40 CCAB COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)[C@@H]1CC1(C)C 2056224949 HZISNXLGYNDSSX-PGUXBMHVSA-N 280.368 0.786 0 40 CCAB O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc[nH]c1=O 8642548 YHOVOADEKFPQCK-MRVPVSSYSA-N 270.310 0.138 0 40 CCAB NC(=O)c1ccc(S(=O)(=O)NCC2CC2)cc1 40493324 LCQGHRYFNXJNKA-UHFFFAOYSA-N 254.311 0.474 0 40 CCAB CCOc1cccc(C(=O)OCCN2C(=O)CNC2=O)c1 52205771 OKHSERUMVNDTKY-UHFFFAOYSA-N 292.291 0.794 0 40 CCAB COCC[C@H](NC(=O)CCc1c(C)nn(C)c1C)C(=O)O 52784922 CKDAYJYJFSYJCN-LBPRGKRZSA-N 297.355 0.575 0 40 CCAB COc1ccc(C)cc1CC(=O)N1CCNC(=O)C1 23420339 ZXGBFHGJRKBSJS-UHFFFAOYSA-N 262.309 0.505 0 40 CCAB CCCn1nnnc1CN(C)[C@H](C)[C@H](C)S(C)(=O)=O 106871492 UTOJAZZQOMERPZ-ZJUUUORDSA-N 289.405 0.337 0 40 CCAB N=C(NC(=O)CCCCCN)NC(=O)CCCCCN 4015760 YIWLFBPUDVNNEZ-UHFFFAOYSA-N 285.392 0.192 0 40 CCAB CCn1nc(C(=O)O[C@@H](C)C(N)=O)c2ccccc2c1=O 4326028 PCJIIYPDELZNGO-QMMMGPOBSA-N 289.291 0.447 0 40 CCAB COc1ccc(CN2C(=O)[C@H]3NN=C(C)[C@@H]3C2=O)cc1 100950044 VROMSUKUYRSOCA-RYUDHWBXSA-N 273.292 0.528 0 40 CCAB C[C@H](NC(=O)c1cscn1)[C@H](C)N1CCOCC1 104600638 AVJZNOYLLUNYLP-UWVGGRQHSA-N 269.370 0.982 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NC1CCCC1 103066224 OBUUPRWDQBRNLY-TXEJJXNPSA-N 276.336 0.996 0 40 CCAB CCN1C[C@@H](C(=O)N[C@H]2COc3ccccc3C2)CC1=O 58293604 PZSJHHBMLMSDPH-QWHCGFSZSA-N 288.347 0.975 0 40 CCAB CCNC(=O)C(=O)NCCOc1ccc(C)c(C)c1 59417392 SGUQHDXOOWQDIK-UHFFFAOYSA-N 264.325 0.935 0 40 CCAB CC1CCN(C(=O)[C@H](C)OC(=O)c2nccnc2N)CC1 11291400 QCJUVEKKLLREPF-JTQLQIEISA-N 292.339 0.863 0 40 CCAB O=C(O)[C@H]1CCN(C(=O)[C@@H]2COc3ccccc3O2)C1 62117402 FMABQGXCPADRAW-CABZTGNLSA-N 277.276 0.760 0 40 CCAB CC(C)CN1CCO[C@@H](CNC(=O)Nc2cn[nH]c2)C1 48301244 DFSZJCMMMBSMGK-LBPRGKRZSA-N 281.360 0.888 0 40 CCAB CNc1ncc(CN[C@@H](CCSC)C(=O)O)cn1 62717509 TXJHVEHGHKDSLB-VIFPVBQESA-N 270.358 0.814 0 40 CCAB Cc1ccsc1C(=O)Nc1cnn(CC(N)=O)c1 48781470 SJHXVGDKBVTBNT-UHFFFAOYSA-N 264.310 0.991 0 40 CCAB COCCNC(=O)N1CCN(C(=O)c2cccs2)CC1 48730246 QKXFZIVPIBBCQA-UHFFFAOYSA-N 297.380 0.862 0 40 CCAB CCOC(=O)N[C@@]1(C(F)(F)F)NC(=O)N(C)C1=O 3624267 IZXJSAYPDHDJOF-ZETCQYMHSA-N 269.179 0.173 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)OCC(F)(F)F 38342059 WAMSKHFFAJDMDJ-YFKPBYRVSA-N 261.221 0.462 0 40 CCAB in-vitro CC1(C)C(=O)NC(=O)N1Cc1nc2ccccc2c(=O)[nH]1 96008345 PLPIITKAHFGKFM-UHFFFAOYSA-N 286.291 0.754 0 40 CCAB O=S(=O)(O)c1ccc(-n2nnnc2S)cc1 6225656 ZJSVZVAZMJXQNA-UHFFFAOYSA-N 258.284 0.198 0 40 CCAB CCOC(=O)[C@H](C(C)=O)[C@@H]1C[C@@H](C)NC(=S)N1 16949103 SVHRODNXJMOHJT-BWVDBABLSA-N 258.343 0.380 0 40 CCAB COC(=O)C1(NC(=O)[C@@H]2CCC(=O)N2)CCC(C)CC1 69459383 OIWMXXQURFSYCM-XIRUVYRFSA-N 282.340 0.503 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)[C@@H]1COc2ccccc2O1 88374589 SOFDWYZHMPYOHK-SKDRFNHKSA-N 293.275 0.138 0 40 CCAB COc1ccc(CN2CCN(C(C)=O)[C@@H](C(N)=O)C2)cc1 72350938 QACIGOJNTSVDMT-CQSZACIVSA-N 291.351 0.213 0 40 CCAB Cc1c(CC(=O)NC[C@@H](C)O)c(=O)oc2cc(O)ccc12 8764575 DXNNTUQHYQEUHX-MRVPVSSYSA-N 291.303 0.847 0 40 CCAB biogenic O=C(NCc1n[nH]c(=O)[nH]1)c1ccc(N2CCCC2)nc1 75092839 BDRMFSAONVOBRN-UHFFFAOYSA-N 288.311 0.023 0 40 CCAB O=C1O[C@H]2C[C@@H]1N(C(=O)/C=C/c1ccc3c(c1)OCO3)C2 75162311 YJQLRRJDECGQKU-LOMYTOQZSA-N 287.271 0.955 0 40 CCAB CC(C)N1CCN(Cc2ccc(C(=O)O)cc2)C(=O)C1=O 32918683 VVHGKFVEVAOVBP-UHFFFAOYSA-N 290.319 0.964 0 40 CCAB O=C(NC1CC(F)(F)C1)[C@@H]1CNCc2ccnn21 306135506 OTIPYUJSSOUDOB-VIFPVBQESA-N 256.256 0.441 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CO 218538010 PPMBDLDMDCWVQA-WOPDTQHZSA-N 273.329 0.416 0 40 CCAB O=C(Cn1nc2ncccn2c1=O)Nc1ccc(F)cc1 39702364 HZGDLKZFDKEYBQ-UHFFFAOYSA-N 287.254 0.669 0 40 CCAB CCOC(=O)c1sc(N2CCN(C)CC2)nc1N 73666144 LNOHCHWNNSVFJB-UHFFFAOYSA-N 270.358 0.654 0 40 CCAB COC(=O)c1ccc([C@H]2CNCCN2C(C)=O)cc1 72344004 NYMDZIUBHKDJJQ-CYBMUJFWSA-N 262.309 0.966 0 40 CCAB COCCN(CCOC)c1ncnc2[nH]ncc12 41120997 PGJPTRCIUOAUPE-UHFFFAOYSA-N 251.290 0.452 0 40 CCAB CCn1cc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)cn1 83843394 QUBDXCNVYYICJI-UHFFFAOYSA-N 285.369 0.552 0 40 CCAB CN(C)CC(=O)NC[C@@H](O)CN1CCc2ccccc2C1 135178654 TUHDGOSCFDGFTE-OAHLLOKOSA-N 291.395 0.083 0 40 CCAB Cc1ccc([C@@H](O)CNC(=O)c2cccn(C)c2=O)o1 49521996 BAHSBYMNPOEJDV-NSHDSACASA-N 276.292 0.750 0 40 CCAB COC[C@H]1CC2(CCNCC2)CN1S(C)(=O)=O 96207538 NDBPKTKSORNJOX-SNVBAGLBSA-N 262.375 0.037 0 40 CCAB CCNC(=O)N1CCCN(C2CCOCC2)CC1 98012675 HOZGXJHJDUOENI-UHFFFAOYSA-N 255.362 0.903 0 40 CCAB CC(=O)N[C@H]1CCN(Cc2nccs2)CC[C@@H]1O 257303795 SITHHPBUYWQWBH-QWRGUYRKSA-N 269.370 0.605 0 40 CCAB CCCn1cc(CN2CCO[C@](C)(C(N)=O)C2)cn1 257253274 JYFLIDQZCGOPCR-ZDUSSCGKSA-N 266.345 0.369 0 40 CCAB CS(=O)(=O)N[C@@H]1CN(CCCc2ccccc2)C[C@H]1O 257226285 FJZRRDZXHKDYIV-ZIAGYGMSSA-N 298.408 0.214 0 40 CCAB CNC(=O)C[C@@H]1CN(Cc2cnn(C)c2)Cc2ccnn21 585112447 PVXNVFWFCDEBFH-CYBMUJFWSA-N 288.355 0.310 0 40 CCAB O=c1c2ccsc2ncn1CCNS(=O)(=O)C1CC1 238950348 WVJWMIRKJQDHAG-UHFFFAOYSA-N 299.377 0.540 0 40 CCAB O=C(c1cc[nH]n1)N1C[C@H]2CN(c3ccoc3)C(=O)[C@H]2C1 1565546201 VNANLNBFHGSIGE-ONGXEEELSA-N 286.291 0.738 0 40 CCAB C[S@](=O)c1ccc(C(=O)N2CCC[C@@H](C(N)=O)C2)cc1 42379678 VPTVQCRWNUUWPO-BIBXISHDSA-N 294.376 0.762 0 40 CCAB CC(=O)N[C@@H]1CCc2onc(C(=O)NCC3CC3)c2C1 2055745498 DJRUBZQJZXDZFQ-SNVBAGLBSA-N 277.324 0.808 0 40 CCAB CCOc1ccc(-c2cc(=O)n(CC(N)=O)cn2)cc1 22605243 DZAIRJUWDLMEBJ-UHFFFAOYSA-N 273.292 0.794 0 40 CCAB Cc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)o1 40467453 MMKUCLGQKPTUOA-VIFPVBQESA-N 257.311 0.847 0 40 CCAB CCCOc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 40512078 LCOLWPZVXHKIOZ-UHFFFAOYSA-N 298.364 0.596 0 40 CCAB Cc1c(C(=O)N[C@H]2CCCCNC2=O)cnn1C 40521822 PROSYEQHKBVYDE-JTQLQIEISA-N 250.302 0.127 0 40 CCAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(N)=O)C2=O 41098413 WBOOMYGVTRPILC-UHFFFAOYSA-N 281.356 0.999 0 40 CCAB Cc1ccc(S(=O)(=O)NN2CCOCC2)cc1 483669 CGJMIHZEFDRIGG-UHFFFAOYSA-N 256.327 0.521 0 40 CCAB C[C@H](CN(C)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)O 42696157 HIKAXONYQFJDPQ-MNOVXSKESA-N 296.367 0.957 0 40 CCAB Cc1ccc(CC(=O)N[C@@H]2CCC[C@H]2C(N)=O)cn1 78947185 YOWIWHLIMCWWKI-VXGBXAGGSA-N 261.325 0.703 0 40 CCAB C[C@@H](CCc1ccco1)NS(=O)(=O)N1CCOCC1 55413970 NMZFNJCANBDOTR-NSHDSACASA-N 288.369 0.767 0 40 CCAB CCOCCO[C@H](C)C(=O)N[C@H]1CCCCNC1=O 56296178 IHBPRZAZTWAYOG-MNOVXSKESA-N 272.345 0.213 0 40 CCAB O=C(O)c1ccc(N2CCN(C(=O)C3CC3)CC2)nc1 107834567 JBZLHASYJQSUKJ-UHFFFAOYSA-N 275.308 0.838 0 40 CCAB C[C@H]1CN(C(=O)C2(CN)CCOCC2)C[C@H](C)O1 44761452 UIQCNBWIKYJLOJ-QWRGUYRKSA-N 256.346 0.378 0 40 CCAB CN(C)C(=O)Cn1nc2n(C)c3ccccc3n2c1=O 57467198 JTTIUEYJXGPDCX-UHFFFAOYSA-N 273.296 0.076 0 40 CCAB CC(C)CNC(=O)Cn1c(-c2ccccn2)noc1=O 58280719 HICQGGKHBLQCII-UHFFFAOYSA-N 276.296 0.671 0 40 CCAB Cc1cc(NC(=O)N[C@@H](C)CN2CCOCC2)no1 44936972 KCSPXMKEARKNHB-VIFPVBQESA-N 268.317 0.825 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NC1CCCC1 102253258 CYEWXIMQAJUNGL-NAKRPEOUSA-N 251.282 0.699 0 40 CCAB C[C@H]1CN(C(=O)c2ccc(N3CCOCC3)nc2)CCO1 29986673 MDAJGUQVPCWLLU-LBPRGKRZSA-N 291.351 0.779 0 40 CCAB O=C1CCC[C@@H]2[C@@H]3C[C@@H](CN12)[C@@H]1C[C@@H](O)CCN1C3 100748748 JVYKIBAJVKEZSQ-HTOAHKCRSA-N 264.369 0.843 0 40 CCAB biogenic O=C(NCCNCc1ccsc1)c1ccn[nH]1 96002112 VGLJHIVZFRMAGT-UHFFFAOYSA-N 250.327 0.991 0 40 CCAB CC(=O)N(C)CC(=O)N1Cc2ccccc2[C@@H](C(=O)O)C1 87611457 QZLGYYUQSCPCDY-ZDUSSCGKSA-N 290.319 0.675 0 40 CCAB CCC(=O)N1CCCN(c2ncnc3c2cnn3C)CC1 65414041 YPGRDHAEXRPRMU-UHFFFAOYSA-N 288.355 0.812 0 40 CCAB COC(=O)c1ccc(NC(=O)CCn2cnnn2)c(C)c1 4751432 KFDIZVLQJSQJLI-UHFFFAOYSA-N 289.295 0.797 0 40 CCAB NC[C@H]1Cc2cccc(-c3cncc(C(N)=O)n3)c2O1 67804730 RWBDMWVBBIQJIN-SECBINFHSA-N 270.292 0.505 0 40 CCAB Cc1cnn(C[C@@H]2CN(CCn3cncn3)CCO2)c1 69490117 UAPOPNMTJMOEPS-ZDUSSCGKSA-N 276.344 0.184 0 40 CCAB CCOCCCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 69414822 IPHRLNWOZUOLCT-PHIMTYICSA-N 280.390 0.357 0 40 CCAB O=C(CO[C@@H]1CC[C@@H]2NCCO[C@H]21)N1CCCC1 306125046 CFQTWIXARRJFEW-DMDPSCGWSA-N 254.330 0.145 0 40 CCAB Cc1ccc(CN2C(=O)CNC(=O)[C@H]2[C@@H](C)O)cc1F 72233594 MBJPJINVEVCMTI-NOZJJQNGSA-N 280.299 0.342 0 40 CCAB Cc1cc(C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c(C)s1 72290757 SWKRHLMFHBIQKD-CYBMUJFWSA-N 293.348 0.789 0 40 CCAB OC[C@@H](O)CSCc1cnn(-c2ccccc2)n1 89857654 WYMDBAMBGVRGDP-GFCCVEGCSA-N 265.338 0.854 0 40 CCAB CC(=O)N1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926352 KKWLWXWVUPRSIJ-UWVGGRQHSA-N 268.313 0.034 0 40 CCAB O=C1NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 226860417 ROOAYGDBNUJRJF-UHFFFAOYSA-N 280.305 0.355 0 40 CCAB COCCCNC(=O)C(=O)Nc1cccc(O)c1 40267506 VDFOZIOIXIOLNS-UHFFFAOYSA-N 252.270 0.483 0 40 CCAB Cc1cc(C(=O)O)c(=O)n(CC(=O)NC2CCCCC2)n1 225961748 UMCSKFZQNWFSBP-UHFFFAOYSA-N 293.323 0.699 0 40 CCAB COc1ccc(C[C@H](C)C(=O)N[C@H]2CNC[C@@H]2OC)cc1 195553994 IOVRUFBFBDISNL-CQDKDKBSSA-N 292.379 0.977 0 40 CCAB Cn1cc(C(=O)OCCN2CCSCC2)cn1 96461045 RZHSFXDACCZDHK-UHFFFAOYSA-N 255.343 0.626 0 40 CCAB Cn1cc(CN2CCn3c(Cn4cncn4)cnc3C2)cn1 96201132 DEPPGEIYAPVKGQ-UHFFFAOYSA-N 298.354 0.272 0 40 CCAB CN1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2nccn2C)C1 96185331 ALDIHCCYQBDPGD-UTUOFQBUSA-N 278.356 0.117 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)N(C)C)C[C@H]2N1C(C)C 96054246 AWQFWEGKJUHJJL-SDDRHHMPSA-N 282.388 0.197 0 40 CCAB Cn1cc(NC(=O)CCN2C(=O)c3cccnc3C2=O)cn1 95478984 ZCBSHEKCDPZCMS-UHFFFAOYSA-N 299.290 0.440 0 40 CCAB O=C(O)CN1CC2(CCN(c3nccs3)C2)C1 96070943 JRAUJAQHKOFOBZ-UHFFFAOYSA-N 253.327 0.740 0 40 CCAB NCCCc1nc(CC(=O)N2CCCCCC2)no1 95095754 VVDDCSPFZUVFII-UHFFFAOYSA-N 266.345 0.906 0 40 CCAB CNC(=O)[C@@]1(c2cnccn2)CCCN1Cc1cncnc1 257301516 RYVDUXGSVGERCD-HNNXBMFYSA-N 298.350 0.504 0 40 CCAB NC(=O)CCN1CCO[C@@](CO)(Cc2ccc(F)cc2)C1 585269347 PYCIXAVEXVYCDR-HNNXBMFYSA-N 296.342 0.307 0 40 CCAB CN(C)CCCNC(=O)c1nn(CCF)cc1N 685936290 ORMQQNWJCLWXGZ-UHFFFAOYSA-N 257.313 0.116 0 40 CCAB Cc1nc(CN2CCC[C@H](NCc3nccn3C)C2)no1 69588171 YNZPTOGBQPWVET-LBPRGKRZSA-N 290.371 0.866 0 40 CCAB O=C1CN(C2CN(c3cnc4ccccc4n3)C2)CCN1 1165115134 XORCXDMDECSHNM-UHFFFAOYSA-N 283.335 0.250 0 40 CCAB CCN(CC)CCNC(=O)c1nc(-c2cnccn2)no1 44121716 HJBGORISELFTDK-UHFFFAOYSA-N 290.327 0.598 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)c1cn2ccccc2n1 44908506 HREYKOSDMNAFME-SNVBAGLBSA-N 293.348 0.499 0 40 CCAB CC[C@@](C)(CNC(=O)[C@@H](C)n1cncn1)N1CCOCC1 40515306 OEGAGDAYNNXLIR-OCCSQVGLSA-N 295.387 0.456 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)Cc1cccs1 88374101 MZRBOKIMJJJKLA-SECBINFHSA-N 255.295 0.603 0 40 CCAB CC(C)(C)c1csc(NC(=O)C[C@@H]2NC(=O)NC2=O)n1 97922821 QJIYSKDLIPVZJS-LURJTMIESA-N 296.352 0.977 0 40 CCAB COCCCNC(=O)c1cnc2sccn2c1=O 20767406 XGVBWSRZYJNOPE-UHFFFAOYSA-N 267.310 0.522 0 40 CCAB O=C1CC(C[C@@H](O)[C@H]2CCCC[C@@H]2O)CC(=O)N1 5049355 ZNHZJIRFHQDYLH-GARJFASQSA-N 255.314 0.341 0 40 CCAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccno2)cc1 6650233 XLAQPVTXEPNECB-UHFFFAOYSA-N 295.320 0.295 0 40 CCAB COC(=O)c1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1 9154838 XKYQUZLTUUTUKP-SNVBAGLBSA-N 297.332 0.846 0 40 CCAB CN(C)S(=O)(=O)N1CCCC[C@@H]1c1cc(O)n(C)n1 2037834944 KHDKWXYSNBOHBD-SNVBAGLBSA-N 288.373 0.459 0 40 CCAB O=C(C1CCOCC1)N1CCOC[C@@H]1c1cc[nH]n1 2037846424 RDDQVZBKYISIFN-GFCCVEGCSA-N 265.313 0.736 0 40 CCAB CNC[C@@H]1CCN(S(=O)(=O)c2c(C)nn(C)c2C)C1 71144609 OBPZSRRIMBJZDO-NSHDSACASA-N 286.401 0.267 0 40 CCAB Cc1cccc(NC(=O)CSc2nncc(=O)n2N)c1 4338039 OEYAFZWGWDEKTL-UHFFFAOYSA-N 291.336 0.391 0 40 CCAB Cc1nnsc1C(=O)Nc1cccc(S(N)(=O)=O)c1 4325115 RZMLTQZOCOKBKQ-UHFFFAOYSA-N 298.349 0.746 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)c1cc2ccccc2oc1=O 13595036 JBBLIEFFLRYWLU-SECBINFHSA-N 286.287 0.754 0 40 CCAB CC(=O)N1CCC[C@]2(CCCC(=O)N2CCN(C)C)C1 2055814149 ALBJUQODUQJICC-OAHLLOKOSA-N 281.400 0.942 0 40 CCAB O=C1NC2=C(C(=O)N(CCCO)C2)[C@@H](c2ccccc2)N1 10024716 AEGPCDUXTUTIGF-CYBMUJFWSA-N 287.319 0.519 0 40 CCAB COc1cc(=O)oc2c1CO[C@@H](CCC(=O)O)C2 2332242399 NADDRUQSXSZQRA-ZETCQYMHSA-N 254.238 0.955 0 40 CCAB O=C(CNC(=O)c1ccc(O)nn1)NCc1ccccc1 31423150 UMTXLZABKCJCJL-UHFFFAOYSA-N 286.291 0.228 0 40 CCAB C[C@@H](C(=O)NCCc1cn2ccccc2n1)S(C)(=O)=O 40540826 YYVYCRUDLFQITO-JTQLQIEISA-N 295.364 0.426 0 40 CCAB CCOC(=O)c1cc(C(=O)OCC)c(=N)n2c1N(C)CC2 101353567 KWDKHYGAWHBFTH-UHFFFAOYSA-N 293.323 0.771 0 40 CCAB CC(C)(C)N1CN=C2S[C@@](C)(CO)C(=O)N2C1 22635069 AMVJLOKFSBHGMO-NSHDSACASA-N 257.359 0.698 0 40 CCAB Nc1ccccc1S(=O)(=O)CC(=O)N1CCCC1 42192053 MWOBAGHHPXGOEK-UHFFFAOYSA-N 268.338 0.665 0 40 CCAB CCOC(=O)[C@@]1(C(=O)O)NC(=O)C[C@H]1c1ccccc1 227800 OODJXCRRZYIVQQ-IINYFYTJSA-N 277.276 0.677 0 40 CCAB O=C([C@H]1CCCO1)N1CCN(Cc2ccncc2)CC1 24044824 ITVJKFCVYUYHPI-CQSZACIVSA-N 275.352 0.905 0 40 CCAB O=C(NCCn1ccnc1)NC1CCC(O)CC1 42962657 IIWNSULXSUWXCC-UHFFFAOYSA-N 252.318 0.486 0 40 CCAB CN1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1 55378916 TZBFQXGNYIVXJP-UHFFFAOYSA-N 272.308 0.311 0 40 CCAB C[C@@H](CO)NC(=O)Nc1ccc(-n2nccn2)cc1 57613550 BRFOUPMWYGCRCB-VIFPVBQESA-N 261.285 0.770 0 40 CCAB CNC(=O)COC1CN(C(=O)Cc2cccs2)C1 95408067 PBGZLLQRHFKRNU-UHFFFAOYSA-N 268.338 0.264 0 40 CCAB CC(C)N(C)S(=O)(=O)NCCN1CCCCC1 58283523 UDZZFBGQRYCUNO-UHFFFAOYSA-N 263.407 0.647 0 40 CCAB O=C1CCC[C@H]2[C@@H]3C[C@@H](CN12)[C@@H]1C[C@H](O)CCN1C3 100196760 JVYKIBAJVKEZSQ-BJJPWKGXSA-N 264.369 0.843 0 40 CCAB in-vitro O=C1CC[C@@H](C(=O)NCc2cccc(Cn3cccn3)c2)N1 60406759 IIOWKPPJVZAOHJ-AWEZNQCLSA-N 298.346 0.826 0 40 CCAB O=S(=O)(NC1CCNCC1)c1cc(F)ccc1F 37116486 RXTKFNVTIFPHRL-UHFFFAOYSA-N 276.308 0.995 0 40 CCAB O=C(NC1CC1)C(F)(F)C(F)(F)C(=O)NC1CC1 2843023 UPMUMYKLRJDKTR-UHFFFAOYSA-N 268.210 0.814 0 40 CCAB COC(=O)CN(C)C(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 100260102 QDUAMVPKOPDHKU-KBPBESRZSA-N 283.324 0.740 0 40 CCAB COC(=O)CC(=O)Cn1c(C)nc2ccccc2c1=O 48622939 ZKZNFMBIQVBZER-UHFFFAOYSA-N 274.276 0.837 0 40 CCAB COc1ccc(N)cc1S(=O)(=O)N1CCOCC1 3885498 FHZVZNFGVYTNBL-UHFFFAOYSA-N 272.326 0.298 0 40 CCAB CC(C)Cn1ccnc1CNS(=O)(=O)c1c[nH]cn1 96000331 YZNQNMIJFCRLDG-UHFFFAOYSA-N 283.357 0.741 0 40 CCAB O=C(CSc1n[nH]c(=O)[nH]c1=O)c1cccs1 5181794 DHXBLDJCMDHBJI-UHFFFAOYSA-N 269.307 0.495 0 40 CCAB Nc1nc(N)nc(COC(=O)c2cc(Cl)c[nH]2)n1 39996343 JFLIWHFCBAGJOC-UHFFFAOYSA-N 268.664 0.375 0 40 CCAB C[C@]1(NC(=O)NCc2ccco2)CCS(=O)(=O)C1 5556925 YQHNFQKBWKVDOD-NSHDSACASA-N 272.326 0.656 0 40 CCAB COC(=O)CCNC(=O)CN1CCOc2ccc(F)cc21 88608916 CQJDDEYNUCZWID-UHFFFAOYSA-N 296.298 0.704 0 40 CCAB CNC(=O)[C@H](C)Sc1nnnn1C[C@H]1CCCO1 8261506 YXCYXOLIFNMKHA-JGVFFNPUSA-N 271.346 0.079 0 40 CCAB CCNC(=O)CS(=O)(=O)NC1CCC(C)CC1 69420734 WFENJCFOHUSBCM-UHFFFAOYSA-N 262.375 0.621 0 40 CCAB COCCNC(=O)Cn1cnc2cc(F)ccc2c1=O 8485629 JKCRCOSLELJHTP-UHFFFAOYSA-N 279.271 0.298 0 40 CCAB CC(C)(C)CCNC(=O)N1CCS(=O)(=O)CC1 69666194 FHJFCYZEFOGKBW-UHFFFAOYSA-N 262.375 0.863 0 40 CCAB O=C1C[C@H](NC(=O)c2cc(-c3ccccc3)on2)CN1 70640703 VNJMXNCHQLIZQF-JTQLQIEISA-N 271.276 0.960 0 40 CCAB CCc1nn(C)c(CC)c1S(=O)(=O)N1CC[C@@H](N)C1 95996593 RZHNGZKTEFZMOP-SECBINFHSA-N 286.401 0.267 0 40 CCAB CCn1cc(NC(=O)[C@H]2CCN(C)C(=O)C2)cn1 95949040 DLQRGRSIYZOTHA-VIFPVBQESA-N 250.302 0.710 0 40 CCAB COCCNC(=O)CNC(=O)c1ccc(SC)cc1 96972801 JTTKJMOKRSZQQT-UHFFFAOYSA-N 282.365 0.901 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)N[C@@H](C)Cn1ccnc1 89904417 LGBWVQMYHBBHEC-STQMWFEESA-N 295.387 0.292 0 40 CCAB CCS(=O)(=O)N1CCC(NC(=O)c2cnccn2)CC1 25956571 LACXMPOPDFUOML-UHFFFAOYSA-N 298.368 0.021 0 40 CCAB Nc1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCCC2 61957869 KBFLNPWQFJBKNI-QMMMGPOBSA-N 255.343 0.704 0 40 CCAB COc1ccc(CN2C(=O)[C@@H](OC)[C@H]2C(=O)O)c(OC)c1 218312411 HJQRIPOOGVUHPE-RYUDHWBXSA-N 295.291 0.514 0 40 CCAB O=C(O)c1[nH]n(-c2ccccc2F)c(=O)c1CCO 38478121 KYRVPHKLRDCFQC-UHFFFAOYSA-N 266.228 0.538 0 40 CCAB Cc1cc(NC(=O)Cn2cccc(C(=O)O)c2=O)no1 35605715 BACQPVRATZRWHN-UHFFFAOYSA-N 277.236 0.482 0 40 CCAB COC(=O)[C@H](O)[C@H](O)c1nc2ccccc2s1 72207240 AFGFTAZAWUYXOX-DTWKUNHWSA-N 253.279 0.864 0 40 CCAB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 218387325 VPGRLJSUJARDSN-GRYCIOLGSA-N 255.339 0.195 0 40 CCAB O=C(C1CNC1)N1CCOC[C@H](Cc2ccccn2)C1 72388161 LBCMCTZCISAGOS-GFCCVEGCSA-N 275.352 0.319 0 40 CCAB CC(=O)NC1(c2noc(C3CC3)n2)CCNCC1 70453703 ZNTBGIUEVVCDDN-UHFFFAOYSA-N 250.302 0.662 0 40 CCAB O=C1COc2ccccc2N1[C@H]1CCS(=O)(=O)C1 217342651 AJUVEXBWSKPOII-VIFPVBQESA-N 267.306 0.599 0 40 CCAB NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 40216097 DLNWBJGQVGLVIS-UHFFFAOYSA-N 266.322 0.633 0 40 CCAB COC(=O)CNC(=O)c1cc(C)nc2c1c(C)nn2C 48430966 UPVOIEHBCZKQPT-UHFFFAOYSA-N 276.296 0.488 0 40 CCAB COC(=O)CN1CCC(NCc2cc(C)no2)CC1 195566296 AFCUFHGIWTXFFJ-UHFFFAOYSA-N 267.329 0.710 0 40 CCAB Cc1ccc(C(=O)N2CCN([C@H]3CCNC3=O)CC2)s1 84205111 FCYCIYKKCNRJBQ-NSHDSACASA-N 293.392 0.703 0 40 CCAB COC1CC(NC[C@H]2CCCC[C@H]2NS(C)(=O)=O)C1 332455022 NGOZSMLWWZNMAW-IKWCTNDRSA-N 290.429 0.861 0 40 CCAB NCC(F)(F)CNC(=O)Cc1c[nH]c2ncccc12 190248854 MZTBXZRGNULDMT-UHFFFAOYSA-N 268.267 0.816 0 40 CCAB CCS(=O)(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@@H]2C1 96053774 LRTZUDFKSIWYMG-ZIAGYGMSSA-N 295.408 0.795 0 40 CCAB O=C(Cc1cccs1)N1CC(N2C(=O)CNC2=O)C1 244914798 BEFCFJLFNMTDDB-UHFFFAOYSA-N 279.321 0.053 0 40 CCAB Cn1ccc(CN2C[C@@H]3CCC[C@]3(CO)C2)cc1=O 626013030 QAYDEOVHAJTEJL-DZGCQCFKSA-N 262.353 0.980 0 40 CCAB Cc1cc(C(=O)NC2(CO)CCOCC2)n2nccc2n1 257284523 PCZWAFNRIFRFHG-UHFFFAOYSA-N 290.323 0.309 0 40 CCAB CC(=O)N1CCO[C@](C)(C(=O)NCCc2ccccn2)C1 257283140 OWWQRMJSODZPES-HNNXBMFYSA-N 291.351 0.378 0 40 CCAB CS(=O)(=O)NCc1ccnc([C@@H]2CCCOC2)n1 257253673 JZUQFCNQAPICPO-SECBINFHSA-N 271.342 0.420 0 40 CCAB Cc1cnc(N2CCC[C@H](CN(C)S(C)(=O)=O)C2)nc1 286586822 NRSPVTWDQQBESO-GFCCVEGCSA-N 298.412 0.893 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(C(=O)[C@H]1CCOC1)C2 575405485 STNUZAIEUCUMPI-WDEREUQCSA-N 255.314 0.429 0 40 CCAB CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ncoc1C 585278135 QWDKQPQTLXGLNT-AWEZNQCLSA-N 295.339 0.740 0 40 CCAB COC[C@H](C)NC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 65412844 YQRQXKWPZUIBAC-RYUDHWBXSA-N 291.351 0.581 0 40 CCAB c1cc(CN2CCCNCCNCCCNCC2)ccn1 68604438 CNGAEEPDZUVJOG-UHFFFAOYSA-N 291.443 0.446 0 40 CCAB CCOC(=O)C1(O)CCN(C(=O)NCCCOC)CC1 72312653 YYHSVKWTZJVBNS-UHFFFAOYSA-N 288.344 0.123 0 40 CCAB O=C(Cc1cccs1)NCC(=O)Nc1cn[nH]c1 58407465 NTKZWGPWVWLUCA-UHFFFAOYSA-N 264.310 0.769 0 40 CCAB CCn1cc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)nc1C 62132748 RLMSIKACCPQTNI-VIFPVBQESA-N 287.341 0.307 0 40 CCAB COc1cc(N2CCN(c3nnc(C)s3)CC2)ncn1 302178165 XGVKWZOFPGUFOC-UHFFFAOYSA-N 292.368 0.972 0 40 CCAB COC(=O)[C@@H](NC(=O)Cc1ccc(F)cc1)[C@H](C)O 97162843 BKBGIUKLFAQNAI-UFBFGSQYSA-N 269.272 0.407 0 40 CCAB O=C(NC[C@@]1(O)CCOC1)C(=O)Nc1cccc(F)c1 179648666 DJYRPRURWPUUDJ-ZDUSSCGKSA-N 282.271 0.032 0 40 CCAB COc1ccc([C@H]2NC(=O)N=C3NC(=O)N[C@H]32)cc1 5513933 DOYPDDPXMWLCFS-BDAKNGLRSA-N 260.253 0.539 0 40 CCAB Nc1nn(-c2ccc(S(N)(=O)=O)cc2)nc1Cl 5770161 KRZDDVGCQXDQRN-UHFFFAOYSA-N 273.705 0.150 0 40 CCAB N[C@@H](C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O 14594785 RMLYXMMBIZLGAQ-IINYFYTJSA-N 292.291 0.328 0 40 CCAB endogenous,in-man O=C(CSc1nc2ccccc2nc1O)NCCO 16545192 ROUMEAXFMUNPRL-UHFFFAOYSA-N 279.321 0.536 0 40 CCAB CC[C@@H](C)[C@@H](NC(=O)N1CCN(C(C)=O)CC1)C(=O)OC 16024863 DIGPYDQYTVSQJD-ZYHUDNBSSA-N 299.371 0.448 0 40 CCAB O=S(=O)(NC1CCN(CCn2cccn2)CC1)C1CC1 1848633297 URCOXOHHIQBJFM-UHFFFAOYSA-N 298.412 0.429 0 40 CCAB O=C1NC(=O)[C@H]2CN(c3ncnc4cc(F)ccc34)C[C@H]12 1888913593 RWNGWLNTMMSNOX-UWVGGRQHSA-N 286.266 0.478 0 40 CCAB Cc1cc(CN2CCO[C@H](C(=O)N3CCCC3)C2)no1 1889099058 GLWHEPCIJRSPOX-ZDUSSCGKSA-N 279.340 0.806 0 40 CCAB CCC(CC)CNCC1(O)CCS(=O)(=O)CC1 104314146 BGTYTKAUAGWGBZ-UHFFFAOYSA-N 263.403 0.952 0 40 CCAB C[C@@H]1C[C@@H](C)CN(Cc2nc(N)nc(N(C)C)n2)C1 14245110 XCUJQKCZUHQRMB-NXEZZACHSA-N 264.377 0.998 0 40 CCAB CN1C[C@@]2(CCN(Cc3ccnn3C)C2)COCC1=O 2037981137 WMLRKDSLJGJYOK-CQSZACIVSA-N 278.356 0.101 0 40 CCAB CN1CC2(CCN(C(=O)Cc3ccn(C)n3)CC2)CC1=O 1565546703 IMLHOHIUHTVRIK-UHFFFAOYSA-N 290.367 0.434 0 40 CCAB CN(CCCNC(=O)c1ccc(O)nn1)CC(F)(F)F 40107491 NNNYRGSWMWEZHO-UHFFFAOYSA-N 292.261 0.796 0 40 CCAB CNC(=O)c1nc(COc2ccc(NC(C)=O)cc2)no1 32088542 ZMPMZUUHZIZPLN-UHFFFAOYSA-N 290.279 0.967 0 40 CCAB Cc1c(C(=O)OCC(=O)NCc2ccco2)cnn1C 21603128 VHGKVXRNWPSZBY-UHFFFAOYSA-N 277.280 0.795 0 40 CCAB O=C(Nc1nc[nH]n1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 23140693 KYFUPAORRZLPNK-SECBINFHSA-N 289.295 0.889 0 40 CCAB CCN1C(=O)N(CC)[C@]2(O)C(=O)c3ccccc3[C@@]12O 1031467 UZQLHOBYWLWLHC-KBPBESRZSA-N 276.292 0.494 0 40 CCAB COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@H](O4)[C@@H](O)[C@@H]23)cc1 105623948 NWHLNXDPGKNJEM-IGJDLRFWSA-N 277.276 0.530 0 40 CCAB CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(CO)C1=O 1687640 VBBSHWTZVZMKHA-QWRGUYRKSA-N 256.346 0.724 0 40 CCAB CCN1CC[C@H](CNC(=O)N[C@H](C)c2nncn2C)C1 106567604 CBHSSNQDAAMVBS-GHMZBOCLSA-N 280.376 0.517 0 40 CCAB COc1ccnc(N2CCN(C[C@H](C)O)[C@H](C)C2)n1 106839980 DPWMXEARYIONOI-MNOVXSKESA-N 266.345 0.377 0 40 CCAB O=C(N[C@@]1(C(=O)O)CCSC1)c1ccncc1 43503221 QUJCEJBEUHKDFJ-NSHDSACASA-N 252.295 0.772 0 40 CCAB O=C(O)CC[C@H]1CCCN(C(=O)CCn2cncn2)C1 43583903 NJAMVBNTZUXZOX-LLVKDONJSA-N 280.328 0.772 0 40 CCAB CCS(=O)(=O)N1CCN2C[C@@H](OCC3CC3)C[C@@H]2C1 107746683 HPVBSMKDWJQRSM-OLZOCXBDSA-N 288.413 0.521 0 40 CCAB Cn1ncnc1CNC(=O)NC1Cc2ccccc2C1 97140248 LYIWHNGIPHMZPH-UHFFFAOYSA-N 271.324 0.782 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc(C(N)=O)cc2)CCO1 10682054 HFLGASBKCMJXFJ-VIFPVBQESA-N 284.337 0.195 0 40 CCAB Cc1ccc(O)c(S(=O)(=O)N2CCNCC2)c1 36379667 VCSVHRIIJXZSQR-UHFFFAOYSA-N 256.327 0.295 0 40 CCAB in-vitro COc1cc(OC)cc(C(=O)NCCN(C)C)c1 3274133 MNSKQMGBXJKSOA-UHFFFAOYSA-N 252.314 0.995 0 40 CCAB O=C(c1ccc(Cn2cncn2)cc1)N1CCOCC1 11605238 YKMYQNHRKDOQCM-UHFFFAOYSA-N 272.308 0.799 0 40 CCAB C[C@H]1COCCN1C(=O)[C@H]1CCCN(c2cnccn2)C1 46254356 ZEAIHQCNVTXXHP-STQMWFEESA-N 290.367 0.940 0 40 CCAB COCCCNC(=O)c1ccn(CCC(=O)O)n1 12357891 HHTHQJMXMJQFBA-UHFFFAOYSA-N 255.274 0.124 0 40 CCAB C[C@@H]1C[C@@H](N2CCN(c3ncccn3)CC2)C(=O)O1 48425096 CSIUNOHROGTQBQ-GHMZBOCLSA-N 262.313 0.303 0 40 CCAB CC(C)CN1C[C@@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2C1 67897333 MCYOYMYJPONYAZ-OLZOCXBDSA-N 292.383 0.488 0 40 CCAB biogenic,in-vitro CNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O 48733593 LYIULUPBDINANV-UHFFFAOYSA-N 258.281 0.429 0 40 CCAB CCC(CC)CN(CC(=O)NC(N)=O)CC(=O)OC 49392546 MXIRXNYWPARESX-UHFFFAOYSA-N 273.333 0.093 0 40 CCAB Cn1cc(NC(=O)CSc2nccn2C)cn1 49423384 YTOLDHDKQZUEKE-UHFFFAOYSA-N 251.315 0.884 0 40 CCAB c1cc2nnnn2nc1Sc1nnc2n1CCCCC2 14160747 RFMZKJFEGSZWBD-UHFFFAOYSA-N 288.340 0.988 0 40 CCAB COC(=O)CS(=O)(=O)c1c(F)cccc1F 67172799 KGAFQQZSIBNUGC-UHFFFAOYSA-N 250.222 0.912 0 40 CCAB CC(C)NC(=O)COC(=O)CCNC(=O)c1ccccc1 6974855 ZFTHBJIRPIBLLM-UHFFFAOYSA-N 292.335 0.874 0 40 CCAB Cc1cc2c(cc1C)O[C@@H](C(=O)Nc1nnn[nH]1)C2 80353979 FMPLYGGDAYCRNQ-SNVBAGLBSA-N 259.269 0.759 0 40 CCAB N[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)ncn3CCO)C1 67867390 JIMJDUVZOZKOFY-VXGBXAGGSA-N 288.351 0.638 0 40 CCAB C[C@@H]1CN(C(=O)CCN2C(=O)CCC2=O)CC(C)(C)O1 68538323 XDTKABOGSWHWML-SNVBAGLBSA-N 282.340 0.551 0 40 CCAB COC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 8234599 DBDPBBXEFHWIMV-GHMZBOCLSA-N 268.357 0.929 0 40 CCAB COC[C@@H](C)C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69772141 ASMLEMUXLWOAQH-OLZOCXBDSA-N 286.416 0.820 0 40 CCAB CN(C)S(=O)(=O)NCc1nc2cc(F)ccc2n1C 69971946 BOMXHVWDBFSURI-UHFFFAOYSA-N 286.332 0.608 0 40 CCAB C[C@@H](C(=O)NCC(=O)Nc1cn[nH]c1)N1CCCCCC1 95404157 WTLGHFQLYUQOPI-NSHDSACASA-N 293.371 0.729 0 40 CCAB Cn1cc([C@]2(C)CN(c3ncnc4nc[nH]c34)CCO2)cn1 98020232 ZPIYCEZLTVOYKH-AWEZNQCLSA-N 299.338 0.838 0 40 CCAB CCN1CCC[C@H](NC(=O)c2ccc(C)[nH]c2=O)C1 75121917 WEZLXTIJUUGJQO-NSHDSACASA-N 263.341 0.897 0 40 CCAB CC(C)CN1CCO[C@H](COC(=O)c2ccnn2C)C1 76020425 IBHINSQLVINICD-LBPRGKRZSA-N 281.356 0.934 0 40 CCAB COc1cc(CNCC(=O)O)ccc1OCC(=O)O 62716920 FNTXFCNDCDGWPN-UHFFFAOYSA-N 269.253 0.333 0 40 CCAB Cc1nc(CN2CCN(C)C3(CCNCC3)C2=O)cs1 306142119 WQEJQAKZVBETES-UHFFFAOYSA-N 294.424 0.848 0 40 CCAB Cc1nsc(N2CCN(C(=O)C3CC3)CC2)n1 173086821 ANDLJRBFXSJBAN-UHFFFAOYSA-N 252.343 0.905 0 40 CCAB Cn1c(=O)oc(=O)c2cnc(-c3ccccc3)nc21 66323278 YTXVVCNUUMAUNS-UHFFFAOYSA-N 255.233 0.949 0 40 CCAB O=C(Cc1cnc(-n2cccc2)s1)NCCCO 32102040 REDXTZCROURDHO-UHFFFAOYSA-N 265.338 0.975 0 40 CCAB O=C(CCCn1nnc2ccccc2c1=O)NC1CC1 32104423 QTKDMBVJNDQDGO-UHFFFAOYSA-N 272.308 0.850 0 40 CCAB CN(C)C(=O)[C@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 72355265 GKYBFLYHYAYGSU-CQSZACIVSA-N 278.356 0.751 0 40 CCAB Cc1cc(C[C@H](C)NC(=O)Nc2nccn(C)c2=O)n[nH]1 121200618 KFMBSGHYKDTEFX-QMMMGPOBSA-N 290.327 0.565 0 40 CCAB CCNC(=O)c1cnc(N2CCCC2)nc1COC 72265510 NGAQNDYLHORLLO-UHFFFAOYSA-N 264.329 0.973 0 40 CCAB CN(CCN1CCCC1)C(=O)NCCCC(=O)O 63054660 SKVVKSIPOYNLKP-UHFFFAOYSA-N 257.334 0.588 0 40 CCAB COCCCNC(=O)Cn1c(=O)n(C)c2ccccc21 44894716 BLSQTTYCIZCRKY-UHFFFAOYSA-N 277.324 0.493 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2ccc3ccccc3n2)CCO1 72379680 HSSYRIWJMSNWGD-INIZCTEOSA-N 299.330 0.951 0 40 CCAB Cc1nc([C@H]2CCCCN2C(=O)CN(C)C)no1 72357388 CPJXYLCJEMKDLR-SNVBAGLBSA-N 252.318 0.993 0 40 CCAB O=C1O[C@H]2C[C@@H]1N(C(=O)c1cc3ccccc3oc1=O)C2 75162360 KBJUQXMJBJEHCZ-ONGXEEELSA-N 285.255 0.933 0 40 CCAB O=C(CO)N1CC2(CCN(Cc3ccncc3)C2)C1 96202781 BXBYZVVTVHFHBS-UHFFFAOYSA-N 261.325 0.108 0 40 CCAB CC(C)c1cc(C(=O)NC[C@H](C)c2nnn[nH]2)no1 97102544 LSYANFZUTMVVTJ-ZETCQYMHSA-N 264.289 0.845 0 40 CCAB COc1ccc(C2=NC(=O)C3(CCNCC3)N2)cc1 95483732 VHXKKMSKRGJVFG-UHFFFAOYSA-N 259.309 0.694 0 40 CCAB Cn1c(N2CCC[C@H](N)C2)nc2c(c1=O)CCCC2 96516832 DKFJHBKKPLWVFW-JTQLQIEISA-N 262.357 0.587 0 40 CCAB CO[C@H]1CSC2(C1)CN(c1ccc3nncn3n1)C2 247847838 NKXULDOKSLJACQ-SECBINFHSA-N 277.353 0.835 0 40 CCAB COC(=O)CCN1CCN(C[C@H]2CCOC2)[C@@H](C)C1 245339482 TWUUHTOGWAECIB-QWHCGFSZSA-N 270.373 0.592 0 40 CCAB COCC[C@H]1CCOC12CCN(CC(=O)N(C)C)CC2 248031726 TWTYXAOZNKYYHL-ZDUSSCGKSA-N 284.400 0.982 0 40 CCAB CN(C)C(=O)CN1Cc2nc([C@@H]3CCCN3)ccc2C1=O 257259486 KYPXBVXIPRJRPF-NSHDSACASA-N 288.351 0.550 0 40 CCAB c1cnc(C[C@@H]2COCCN(Cc3ncc[nH]3)C2)cn1 257214174 CKXADKSBSBHQOG-LBPRGKRZSA-N 273.340 0.891 0 40 CCAB CC(=O)N[C@@H]1CN(C(=O)c2sc(C)nc2C)C[C@H]1O 257332696 XYHPBZSXZNACIG-NXEZZACHSA-N 283.353 0.081 0 40 CCAB O=c1ccc(-n2cccn2)nn1CC1CCNCC1 618254129 FCOJFVRFYQHROT-UHFFFAOYSA-N 259.313 0.429 0 40 CCAB O=C(N[C@@H]1CCS(=O)(=O)C1)OCCN1CCCCC1 575422080 KVHAFPUZLQOCAE-LLVKDONJSA-N 290.385 0.386 0 40 CCAB O=C(O)CN1CC[C@H](n2nnc(-c3ccccc3)n2)C1=O 663219224 LMRCUGVXQJKKOY-JTQLQIEISA-N 287.279 0.198 0 40 CCAB CO[C@@]1(COc2cccc(C)c2)CCN(C(=O)CN)C1 585273151 ATLFFIJQIVBODI-HNNXBMFYSA-N 278.352 0.950 0 40 CCAB Cc1noc([C@H]2CN(Cc3ccc(O)nc3)CCN2C)n1 585141218 ROQPAXGXGUFYRG-GFCCVEGCSA-N 289.339 0.967 0 40 CCAB O=S(=O)(c1ccccc1F)N1CC(n2nccn2)C1 888107008 NIXVGVPMNMPGCZ-UHFFFAOYSA-N 282.300 0.663 0 40 CCAB CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1 1549162338 UIMPQRKORYVBSK-OUCADQQQSA-N 294.399 0.704 0 40 CCAB CC1(CCCNC(=O)NCCCC[C](N)C(=O)O)N=N1 1560406220 RYFNCCPITRRECP-UHFFFAOYSA-N 284.340 0.993 0 40 CCAB Cn1cc(NS(=O)(=O)c2ccsc2C(=O)O)cn1 35239298 AIBPPZUTSBIQSU-UHFFFAOYSA-N 287.322 0.981 0 40 CCAB in-vitro CCNC(=O)CN(C)S(=O)(=O)c1ccccc1 16681670 AQGWLLPSZMLRBC-UHFFFAOYSA-N 256.327 0.443 0 40 CCAB CC1(C)CCC[C@]2(C)[C@@H]1[C@H](O)C=C(CO)[C@]2(O)C(=O)O 35458605 LZNVQLZWBFBDBG-FKGLVLAHSA-N 284.352 0.928 0 40 CCAB biogenic,in-vitro C[C@@H]1O[C@H](C)[C@H](C(=O)N2CCO[C@@H](CC(=O)O)C2)[C@H]1C 252520398 OQVCMRBZYJHWGL-XPORZQOISA-N 285.340 0.748 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CC[C@@H]2CCOC2)CCO1 262933057 XZWCYHKKMQGXPQ-NXEZZACHSA-N 257.286 0.115 0 40 CCAB O=C(O)c1cccc(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)c1 161928729 BSCOGKXMLJGOCO-JLLWLGSASA-N 297.332 0.983 0 40 CCAB C[C@](O)(CNC(=O)C(=O)NCc1ccco1)c1ccco1 245093510 RRKXCESOUXIVPH-AWEZNQCLSA-N 292.291 0.513 0 40 CCAB CC(C)NC(=O)[C@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]1O2 1565548690 HINWZKYWAIMNJI-GARJFASQSA-N 284.331 0.629 0 40 CCAB CN1CCOCC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)C1 1565546382 ZPRVPKQPBFARJL-WDNDVIMCSA-N 294.395 0.450 0 40 CCAB O=c1ccc(C2CC2)nn1CC1(O)C[C@@H]2CC[C@H](C1)N2 19292555 LGKZXQFKVCWZON-ODOQXGPZSA-N 275.352 0.766 0 40 CCAB Cc1nnc(CN2CCC(NC(=O)C3CC3)CC2)o1 30978789 DDGLBZGMWZDTLB-UHFFFAOYSA-N 264.329 0.869 0 40 CCAB Cc1nc(C)c(CC(=O)Nc2ncccc2O)c(=O)[nH]1 31218623 SYFCYXJDVMISLX-UHFFFAOYSA-N 274.280 0.669 0 40 CCAB CN(C)C(=O)COc1cccc(C(=O)N(C)C)c1 40538766 ICPOQOXPQRMSON-UHFFFAOYSA-N 250.298 0.855 0 40 CCAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCC(F)(F)F 102310251 ZOAGPAQBSHRGEX-HTQZYQBOSA-N 290.241 0.616 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)[C@@H]1CC(=O)N(C2CC2)C1 42368996 YUAIOJJHICYANJ-GHMZBOCLSA-N 276.340 0.399 0 40 CCAB C[C@H](CNC(=O)[C@@H]1COc2ccccc2O1)C(=O)O 54309495 UOEXATSFAWTSDN-KCJUWKMLSA-N 265.265 0.663 0 40 CCAB CC(C)Cc1noc(Cn2cnc3c(cnn3C)c2=O)n1 42638411 AWEJIHAKRLQIKD-UHFFFAOYSA-N 288.311 0.760 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC(=O)c2ccncc2)CN1 42768339 MSYWICOGEBPRPZ-UWVGGRQHSA-N 250.254 0.142 0 40 CCAB COC[C@H]1CCCN(CC(=O)Nc2nncs2)C1 79090968 UQPFYTIMCVPNFG-VIFPVBQESA-N 270.358 0.835 0 40 CCAB CCCCNc1nc2c(=O)n(C)c(=O)n(C)c2s1 1593036 IOMYIYKFSHKBPF-UHFFFAOYSA-N 268.342 0.906 0 40 CCAB COC(=O)C(=O)Cc1cccc(OC(C)=O)c1C(=O)OC 1597148 WHGUSQGBJGIMAD-UHFFFAOYSA-N 294.259 0.683 0 40 CCAB CCNC(=O)N(C(=O)NCC)n1c(C)nnc1C 1825211 SEECRKZULXMXNV-UHFFFAOYSA-N 254.294 0.292 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(O)cc1 3507849 QBTOBNOSZXDAJC-QMMMGPOBSA-N 280.280 0.783 0 40 CCAB CC(=O)N[C@H](C(=O)N1CCC2(CC1)OCCO2)C(C)C 24995892 OXIMVRWWOSDCCM-LBPRGKRZSA-N 284.356 0.513 0 40 CCAB O=C(CC[C@H]1NC(=O)NC1=O)Nc1cccc(F)c1 24978926 FKRJZTJZXWHARI-SECBINFHSA-N 265.244 0.752 0 40 CCAB COC(=O)[C@H]1C[C@H](O)CN1C(=O)Nc1ccccc1 1382847 YMHLGFTZWUVELT-WDEREUQCSA-N 264.281 0.827 0 40 CCAB O=C(CNc1nccn2cnnc12)NCc1ccccc1 72287230 HRMAVJOLQFRMPJ-UHFFFAOYSA-N 282.307 0.853 0 40 CCAB Cn1cc(C(=O)NCc2ccc(C(N)=O)cc2)cn1 44870699 OPZOHEWSTROTMZ-UHFFFAOYSA-N 258.281 0.449 0 40 CCAB CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2 36175002 LNTXJIOGAWXLCT-UHFFFAOYSA-N 273.266 0.120 0 40 CCAB CN1N=C(C(=O)N2CCO[C@@H]3CCCC[C@H]32)CCC1=O 46493806 PFGYLURXQCNJCA-VXGBXAGGSA-N 279.340 0.765 0 40 CCAB CCOC(=O)N1CCC(Nc2cn[nH]c(=O)n2)CC1 11991015 UNZNEVABBIJFCL-UHFFFAOYSA-N 267.289 0.198 0 40 CCAB Cc1cnc(C(=O)N[C@@H]2CCc3nccn3C2)cn1 97197856 KKIZCTALCWVKDG-SNVBAGLBSA-N 257.297 0.726 0 40 CCAB COc1ccc(CNC(=O)[C@H](C)N2CCN(C)CC2)cc1 22585756 SVAGJNILYGQJNR-ZDUSSCGKSA-N 291.395 0.947 0 40 CCAB CC(C)C[C@H](CN(C)C)NC(=O)Cn1ccccc1=O 48366505 MSWZVASFXYQXTD-CYBMUJFWSA-N 279.384 0.941 0 40 CCAB COc1cccc(-c2nnn(Cc3nnnn3C3CC3)n2)c1 48346049 CPMCGIJNUZGPFQ-UHFFFAOYSA-N 298.310 0.718 0 40 CCAB Oc1c(-c2nnn[nH]2)cnc2ccc3[nH]cnc3c12 25759566 YRKBJLOVEFXKQX-UHFFFAOYSA-N 253.225 0.997 0 40 CCAB CN(C)c1cc(CNC(=O)NC[C@H]2CCOC2)ccn1 48345011 ZFDIJIVDYPTATJ-GFCCVEGCSA-N 278.356 0.983 0 40 CCAB COCCNC(=O)CCNC(=O)c1cccc(C)c1 9299932 POZRIWSZNUENEC-UHFFFAOYSA-N 264.325 0.878 0 40 CCAB O=C([C@@H]1CC(c2ccccc2O)=NO1)N1CCOCC1 4505213 GPTBCPZNNDYTFG-ZDUSSCGKSA-N 276.292 0.744 0 40 CCAB Cc1ccccc1NC(=O)C[S@@](=O)CC(=O)O 5509389 CPFJYGINUIIMNS-KRWDZBQOSA-N 255.295 0.767 0 40 CCAB O[C@@H](CNc1ccc(Cl)cn1)CN1CCOCC1 95428400 LAMUFJGGXOKAFK-NSHDSACASA-N 271.748 0.840 0 40 CCAB C[C@H]1CN(c2ncnc3c2CCC3)CCN1C[C@@H](C)O 71859502 CSSKSQMQYDESAU-NWDGAFQWSA-N 276.384 0.857 0 40 CCAB CCOc1ccc(S(N)(=O)=O)cc1C(=O)OC 70167880 FADKRPQNKOPOQE-UHFFFAOYSA-N 259.283 0.519 0 40 CCAB CCC[C@@H](O)CNS(=O)(=O)c1cnn(C(C)C)c1 95433077 QJMSOGHFVFKUEW-SNVBAGLBSA-N 275.374 0.903 0 40 CCAB C[C@@H](C(=O)N1CCN(C(=O)N(C)C)CC1)n1cccc1 95432333 RBHZFZLJBSWRNB-LBPRGKRZSA-N 278.356 0.875 0 40 CCAB CN1N=C(C(=O)OCc2ccn(C)n2)CCC1=O 95995865 WZHYLDZCIQQJSX-UHFFFAOYSA-N 250.258 0.072 0 40 CCAB Cn1ncnc1NC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1 89741184 CHZMDSRJBIWQJT-SNVBAGLBSA-N 277.328 0.402 0 40 CCAB CC[C@H](C(=O)Nc1cnns1)N1CCCC1=O 189578846 KTAGNBRKIJETKW-SSDOTTSWSA-N 254.315 0.878 0 40 CCAB CN(C)S(=O)(=O)N1CCC(c2ccncn2)CC1 72348500 VMAGURLIRYAIAP-UHFFFAOYSA-N 270.358 0.462 0 40 CCAB COc1ccccc1OCC(=O)N[C@H]1CNC(=O)C1 70640630 FDLXTCDZYQKBKJ-SECBINFHSA-N 264.281 0.079 0 40 CCAB CN(C[C@@H]1CCN(Cc2ccccc2)C1)C(=O)CN 79404143 DLSYKIUVRVAZHK-AWEZNQCLSA-N 261.369 0.926 0 40 CCAB CN1CCC[C@H]1c1nnc2n1CCN(c1ncccn1)C2 72373975 VHFOETSWHHQXRB-NSHDSACASA-N 285.355 0.855 0 40 CCAB C[C@H]1CN(S(=O)(=O)NCc2ccccn2)C[C@H](C)O1 32895331 HMJBDNHAGVJZCG-QWRGUYRKSA-N 285.369 0.525 0 40 CCAB COC[C@]1(CN)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218497537 VAVRQHQMYBAXIR-FRRDWIJNSA-N 287.356 0.928 0 40 CCAB C[C@@](O)(CNC(=O)C(=O)Nc1ccon1)c1ccco1 75156253 BPCZWRCXOUUNFK-GFCCVEGCSA-N 279.252 0.230 0 40 CCAB CCN1CN(C(=O)NCC2(CN(C)C)CCCC2)CC1=O 192738980 RTAMRGDOLQOZNN-UHFFFAOYSA-N 296.415 0.940 0 40 CCAB COCCCNC(=O)Cn1nc2c(cc1=O)CCCC2 96344368 OZYFYNDGLXTGCL-UHFFFAOYSA-N 279.340 0.275 0 40 CCAB CN1CCC2(CCN(C(=O)c3cnccn3)CC2)C1=O 96046721 UWYVWHWSLSRNKU-UHFFFAOYSA-N 274.324 0.561 0 40 CCAB CCOCC(=O)N1Cc2cncn2C[C@@H](COC)C1 96217099 GORFPWMZIXCRHC-NSHDSACASA-N 267.329 0.524 0 40 CCAB CC(C)N(C)C(=O)[C@H](C)N1CCN(c2cnn(C)c2)CC1 95406276 LBNXTZBBAUJRCK-ZDUSSCGKSA-N 293.415 0.797 0 40 CCAB CO[C@H]1CCN(C(=O)c2ccno2)[C@H]1Cc1cnn(C)c1 96200601 NUSXLKDEPIBWTD-RYUDHWBXSA-N 290.323 0.880 0 40 CCAB NC(=O)[C@@H]1COCCN1c1ccnc(-c2ccccc2)n1 96499880 ZBCPDWKUEFWVAJ-LBPRGKRZSA-N 284.319 0.834 0 40 CCAB CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)[C@H]3CCCO3)C[C@H]21 96081634 UXZBZYYYBPDWGP-JHJVBQTASA-N 296.367 0.260 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C(=O)O)cc1 242495202 FZMZECCPMXHUAZ-WZRBSPASSA-N 283.349 0.542 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2ccoc2)Cc2ccnn21 247972521 VAMOHTVXGPRPBJ-LBPRGKRZSA-N 260.297 0.779 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1c1cc(C)ncn1 253479192 PEBAYHIEHDPCNW-LBPRGKRZSA-N 277.372 0.430 0 40 CCAB C[C@]1(C(N)=O)CN(Cc2ccccc2C(=O)O)CCO1 257337225 YRYALFQNZSGIPY-CQSZACIVSA-N 278.308 0.461 0 40 CCAB CC(C)CNC(=O)Cn1c(-c2ncccn2)noc1=O 58289249 XSNSLCCFLYDOMS-UHFFFAOYSA-N 277.284 0.066 0 40 CCAB Cc1cc(C(=O)N2CCC(n3ccnn3)CC2)n(C)n1 585321772 WZKFEVGQGYNRDT-UHFFFAOYSA-N 274.328 0.797 0 40 CCAB CCOCC(=O)NCC1(OCCO)CCSCC1 888106983 HIWIRHHAGQAUSQ-UHFFFAOYSA-N 277.386 0.414 0 40 CCAB COc1cccc(NC(=O)C(=O)[C@H]2C=CCS2(=O)=O)c1 5812434 MESIDFREBTYVKL-LLVKDONJSA-N 295.316 0.556 0 40 CCAB Cc1cc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)no1 13116386 RCRBLLBFYVWIES-YTDXRRJTSA-N 276.248 0.354 0 40 CCAB C[n+]1ccccc1C[C@H]1[C@H]([N+](=O)[O-])C=Nc2ncnn21 102813818 QSLYTEFJMOEKMB-WDEREUQCSA-N 273.276 0.248 0 40 CCAB O=C(NCCn1cnc2ccsc2c1=O)[C@H]1CCCO1 238951076 WXZASCMOASFPGL-SNVBAGLBSA-N 293.348 0.753 0 40 CCAB Cn1ccc(C2CCN(C(=O)N3CCNC3=O)CC2)n1 575615796 HVMMBPZNGXSMLP-UHFFFAOYSA-N 277.328 0.745 0 40 CCAB CN(C)S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O 19801169 IACLODAEXRIAEF-SNVBAGLBSA-N 272.326 0.078 0 40 CCAB O=C(NC1CC1)[C@H]1CN(c2ccn3nccc3n2)CCO1 1888855725 BTVGXHOMIHPXQG-LLVKDONJSA-N 287.323 0.213 0 40 CCAB NC(=O)c1cn(C[C@H]2CC(=O)N(Cc3ccccc3)C2)nn1 1889114231 HEBAZGHJKXKXGM-LBPRGKRZSA-N 299.334 0.426 0 40 CCAB O=c1cc(N2CC(n3nccn3)C2)nc2ccccn12 1889139060 LKIXNFJSLICLIX-UHFFFAOYSA-N 268.280 0.347 0 40 CCAB CCONC(=O)CCN1C(=O)c2ccccc2C1=O 13985353 LHCYLAFYLNVZEI-UHFFFAOYSA-N 262.265 0.740 0 40 CCAB C[C@H](NC(=O)Nc1ccc(C(=O)O)cc1)C(=O)O 4064352 OIHWPSQEWUKPIN-LURJTMIESA-N 252.226 0.979 0 40 CCAB biogenic CCN1CCN(CC(=O)N2CCC(C)CC2)CC1 22583918 JEQOTDLZTYNVNE-UHFFFAOYSA-N 253.390 0.882 0 40 CCAB CC(C)CCNC(=O)NC(=O)CN1C[C@H](C)O[C@H](C)C1 14092905 JRAUNGLFMDPZKG-TXEJJXNPSA-N 285.388 0.968 0 40 CCAB Cc1ccc(S(=O)(=O)N2CC[C@@](O)(CN(C)C)C2)cc1 257275060 NNTJAOHFCGUAEE-CQSZACIVSA-N 298.408 0.682 0 40 CCAB Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NC(C)C)n2)o1 72398324 QZYZBQIQFQQTMT-UHFFFAOYSA-N 290.323 0.919 0 40 CCAB COc1ccc(NC(=O)Cn2c(C)cc(O)cc2=O)cn1 96231440 UKVHIEPSMUBARH-UHFFFAOYSA-N 289.291 0.905 0 40 CCAB CNC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1 40162071 FDGMEPUHYHOGLH-UHFFFAOYSA-N 288.344 0.972 0 40 CCAB COc1cccc([C@@H]2NC(=O)NC3=C2C(=O)OC3)c1OC 20213790 LYHWSADDJXBVAA-NSHDSACASA-N 290.275 0.869 0 40 CCAB O=C(Nc1nc[nH]n1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 20735247 JWQIOKKYUMBTCR-LLVKDONJSA-N 285.307 0.792 0 40 CCAB COC[C@H](C)NC(=O)Cn1nc(C)c2ccccc2c1=O 21302167 GIMSKODSVSBUNK-JTQLQIEISA-N 289.335 0.856 0 40 CCAB Cn1c(=O)n(C)c2cc(NS(C)(=O)=O)ccc21 797103 SLXQPIUJPNUZIZ-UHFFFAOYSA-N 255.299 0.249 0 40 CCAB CC(C)NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 104187819 SNVFKUBRLPMGOY-QSFUFRPTSA-N 262.309 0.318 0 40 CCAB COC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1 3048571 XXFIVUDMIWOBPE-ZETCQYMHSA-N 261.274 0.666 0 40 CCAB Cn1ccc(C(=O)N2CCC3(CCCNC3=O)CC2)n1 108534412 IEMZGZWBCFAYHA-UHFFFAOYSA-N 276.340 0.553 0 40 CCAB CC[C@@]12CSc3ncnc(OC)c3N1C(=O)C(=O)O2 1828165 QGRCOGRHSLKCMP-LLVKDONJSA-N 281.293 0.587 0 40 CCAB CN1CCN(C(=O)c2csc(CN)n2)C(C)(C)C1=O 94866044 ROYIUIJESZZEHF-UHFFFAOYSA-N 282.369 0.295 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)NCCCn2cccn2)C1 44911070 DCVJONGZWFYHTM-LBPRGKRZSA-N 286.401 0.840 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2Cc2ccccn2)N1CCO 107251692 UFOFWZPYYNFKBK-CHWSQXEVSA-N 261.325 0.249 0 40 CCAB O=C1NN=C2[C@@H]3CC[C@H]4C[C@@]12C[C@@]1(C3)C(=O)NN=C41 100220620 LVLBUIMRFDYDOZ-NLPLKAIOSA-N 258.281 0.155 0 40 CCAB O=C(Cc1ccc(-n2cnnn2)cc1)Nc1nncs1 45979373 RKVYXUICWNMFTJ-UHFFFAOYSA-N 287.308 0.695 0 40 CCAB CCC[C@@H](O)CNS(=O)(=O)N1CCCCCC1 95433079 FNJNNDDODHKVFZ-LLVKDONJSA-N 264.391 0.858 0 40 CCAB O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCOCC1 3464828 HXTFIGICUCNFCV-UHFFFAOYSA-N 292.122 0.409 0 40 CCAB CNC(=O)COc1ccc(C)cc1S(=O)(=O)N(C)C 48606658 NWCRXEUYMLVLPO-UHFFFAOYSA-N 286.353 0.370 0 40 CCAB O=C(CNCCn1cccn1)NCC(F)(F)F 49309888 HMWMUKZZSJHVSM-UHFFFAOYSA-N 250.224 0.151 0 40 CCAB NC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccco2)C1 7197452 RIMDYCLEQAZHCC-VIFPVBQESA-N 280.280 0.160 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CCc2ccncc2)CC1 71881091 FPCXREGMQFWYHZ-OAHLLOKOSA-N 291.395 0.929 0 40 CCAB C[C@@H](O)CN1CCC(CNCCC(=O)N(C)C)CC1 69655199 XRTDAPZBPNANMX-GFCCVEGCSA-N 271.405 0.147 0 40 CCAB CCCn1nnnc1COC(=O)c1ccc(C(N)=O)cc1 19287101 ZQMZZDIQDPULJQ-UHFFFAOYSA-N 289.295 0.539 0 40 CCAB Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)s1 20407494 SSGLWWRLSUIMEG-UHFFFAOYSA-N 288.394 0.774 0 40 CCAB O=C(C1CCOCC1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 72269301 CULIJESRZKYVHB-KGLIPLIRSA-N 282.384 0.471 0 40 CCAB CCS(=O)(=O)N1CCN([C@@H](C)C(F)(F)F)CC1 98018576 KRVVEAOCQXQTFE-QMMMGPOBSA-N 274.308 0.905 0 40 CCAB CCN1CCn2c(nn(Cc3cccc(F)c3)c2=O)C1=O 98213006 SACSIJKIGSTVSJ-UHFFFAOYSA-N 290.298 0.708 0 40 CCAB O=C(N[C@@H]1CCOc2ccccc21)[C@@H]1COCCN1 88358877 OKXXBHLFJMQAPC-NEPJUHHUSA-N 262.309 0.615 0 40 CCAB COC(=O)C1=NO[C@@H](CNC(=O)OC(C)(C)C)C1 95883961 IZWIZSUNPPXTIH-SSDOTTSWSA-N 258.274 0.829 0 40 CCAB Cc1cc(NC(=O)N(C)[C@@H]2CCN(C)C2=O)no1 75143687 WGOGEPIEOSZIPM-MRVPVSSYSA-N 252.274 0.677 0 40 CCAB Cc1ccc(OCCC(=O)N[C@@H]2CCC(=O)NC2=O)cc1 89754231 WYQQUZKGFKAOJH-GFCCVEGCSA-N 290.319 0.685 0 40 CCAB COCCC(=O)N1CCCC[C@H]1c1nncn1C 72383339 HSUUALKFYKFASS-JTQLQIEISA-N 252.318 0.905 0 40 CCAB CC(C)CC(=O)NCc1cc(=O)n2c(n1)CNCCC2 306128962 HPKTXVNGQLIDBU-UHFFFAOYSA-N 278.356 0.399 0 40 CCAB Cn1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nn1 38489092 AEBHAQDOHDWJCB-UHFFFAOYSA-N 287.323 0.904 0 40 CCAB COc1ccc(C2=NN(CC(=O)O)C(=O)[C@H]3C[C@H]23)cc1 217835121 ONCAUCMSFLMWEJ-QWRGUYRKSA-N 274.276 0.962 0 40 CCAB CN1CC[C@@H]2[C@H](CCCN2C(=O)N[C@@H]2CCOC2)C1 183375179 XFRRJZDQAIFTJH-JHJVBQTASA-N 267.373 0.901 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(C(=O)c2cccnc2)CCO1 72355823 BYQXQLWJVXERIC-CQSZACIVSA-N 277.324 0.401 0 40 CCAB Cc1nccc(C2CN(C(=O)c3cncnc3)C2)n1 72385466 NHLOWHHPRRLAOE-UHFFFAOYSA-N 255.281 0.815 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@H]2Cn2cccn2)cn1 71866258 XBYUJEFHANTYCN-GFCCVEGCSA-N 259.313 0.921 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@H](c2cnccn2)C1 72385599 ATHMGDLGIFZLNK-ZDUSSCGKSA-N 290.367 0.515 0 40 CCAB CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)N(C)C 225962892 RVSPKDUJXJNTAN-UHFFFAOYSA-N 299.396 0.383 0 40 CCAB CC(=O)Nc1nnc([C@@H](O)[C@H](O)c2cccc(N)c2)s1 85399068 RRPQGGLNQGDPPS-ZJUUUORDSA-N 294.336 0.846 0 40 CCAB NS(=O)(=O)CCCNC(=O)[C@@H]1CCCc2ccccc21 48482031 WWGBFORVTHDSBN-CYBMUJFWSA-N 296.392 0.901 0 40 CCAB Cc1ccc(-n2ncc3c(=O)n(N)cnc32)cc1F 85397933 DZVZNNJRERYYKM-UHFFFAOYSA-N 259.244 0.744 0 40 CCAB Cc1nnnn1-c1cccc(C(=O)N2CCN(C)CC2)c1 95480478 ZAVMFUADCPSICR-UHFFFAOYSA-N 286.339 0.358 0 40 CCAB C[C@@H](NS(=O)(=O)N(C)C)[C@@H](O)c1c(F)cccc1F 96483566 RKUWSZHWGNQQQX-RDDDGLTNSA-N 294.323 0.783 0 40 CCAB COCC(=O)N1Cc2cncn2C[C@@H](COC)C1 96208656 FWYIEBCYJRQTDX-JTQLQIEISA-N 253.302 0.134 0 40 CCAB COC[C@@H]1CN(C(=O)c2ccco2)Cc2nnn(C)c21 96060619 UBMYSSQOQWGJGO-VIFPVBQESA-N 276.296 0.794 0 40 CCAB COCCN1CCO[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1 96107977 GJSMPDAYYWTZSV-GOEBONIOSA-N 291.395 0.861 0 40 CCAB CN(C)CCN1CCO[C@H]2CN(Cc3nccs3)C[C@H]21 96054297 OEXBOOAEGJRILI-OLZOCXBDSA-N 296.440 0.590 0 40 CCAB COCC(=O)N1CCOC[C@@H]1c1nccc(NC(C)C)n1 96217508 RMKMWENUUDIYNZ-LLVKDONJSA-N 294.355 0.843 0 40 CCAB COCC(=O)N1CCc2ccc(=O)n(CC3CC3)c2CC1 96067773 XHYDOHOPNUWDAT-UHFFFAOYSA-N 290.363 0.832 0 40 CCAB CCCS(=O)(=O)N1C[C@H](OC)[C@]2(CCCO2)C1 257318061 VMIDLAKUGJPPDH-QWRGUYRKSA-N 263.359 0.606 0 40 CCAB CC(C)c1ncc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cn1 257264116 LTADHLPPOFHSFZ-CQSZACIVSA-N 292.339 0.316 0 40 CCAB NC(=O)[C@@]1(CCCc2ccccn2)CCCN(CCO)C1 257211878 CAXBORFFQYJRFC-INIZCTEOSA-N 291.395 0.964 0 40 CCAB COc1cccc(CN2C[C@@H]3NC(=O)CO[C@H]3C2)c1F 257321284 WAYVLKQNHSJUSU-JQWIXIFHSA-N 280.299 0.534 0 40 CCAB Cc1nccc([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1 257321490 WBXDXLNRPQGOEO-CQSZACIVSA-N 290.367 0.781 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)/C=C/c2ccncc2)C1 257201573 AIEVMSDIBFRJEE-BWPKMQGJSA-N 275.352 0.620 0 40 CCAB C[C@H]1NC(=O)N(CCN2CCCC(F)(F)C2)C1=O 649695984 PWNWYXWVMLPMIU-MRVPVSSYSA-N 261.272 0.658 0 40 CCAB CN(C)c1ccc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cn1 32320075 WWYQBVYMNLJGAI-ZDUSSCGKSA-N 297.380 0.455 0 40 CCAB CCC1(CC)NC(=O)N(CCS(C)(=O)=O)C1=O 49001943 MKELOHUMLLDKOR-UHFFFAOYSA-N 262.331 0.142 0 40 CCAB CNC(=O)CCNC(=O)NCc1ccccc1OC 49155356 QGDFQZDCRWPEBE-UHFFFAOYSA-N 265.313 0.631 0 40 CCAB O=C(N[C@]1(C(=O)O)CCSC1)[C@H]1CCCOC1 54768646 SXJOBXBZROSFJL-GZMMTYOYSA-N 259.327 0.490 0 40 CCAB Cc1cc(CN2CCN(C[C@@H](C)O)[C@@H](C)C2)on1 106840905 OTAGCMFUTLVUOQ-NWDGAFQWSA-N 253.346 0.870 0 40 CCAB CCc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1 5471401 OETZECBVBSLTPZ-UHFFFAOYSA-N 257.311 0.954 0 40 CCAB COC(=O)N/N=C/c1ccc(OCC(=O)O)c(OC)c1 6441244 PBVUWMJLYXCBQL-AWNIVKPZSA-N 282.252 0.849 0 40 CCAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc[nH]c1=O 12794545 PZBAYJVCCNNWAN-UHFFFAOYSA-N 282.263 0.603 0 40 CCAB C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O)n1cncn1 20258158 VLBVQHIYUBYKJN-ZYHUDNBSSA-N 288.307 0.651 0 40 CCAB NC(=O)c1ccc(NC(=O)c2ccc[nH]c2=O)cc1 12797121 CRUMXVXKFXZHDQ-UHFFFAOYSA-N 257.249 0.726 0 40 CCAB CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)[C@@H]1[C@H]2COC[C@H]21 1565546830 ASWSQBRQHDJDQL-OQEOFVATSA-N 264.325 0.101 0 40 CCAB Cn1c(=O)[nH]c2nnc(-c3ccccc3)nc2c1=O 6494300 NVBYFWGBTBIMQL-UHFFFAOYSA-N 255.237 0.079 0 40 CCAB Cc1ccc(C(=O)NC2CCN([C@@H](C)C(N)=O)CC2)o1 51097771 BFERGQICVKLSQK-JTQLQIEISA-N 279.340 0.656 0 40 CCAB Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)O 32628389 FLRMXXLPCZWEST-UHFFFAOYSA-N 262.269 0.462 0 40 CCAB in-vitro C[C@@H](CNC(=O)CN1CCSC1=O)N1CCCC1 42505121 CFACBJDARUNFID-JTQLQIEISA-N 271.386 0.756 0 40 CCAB CC[C@@H](CO)NC[C@@H](O)COc1ccccc1C(C)=O 2701409 XTIQEWDLEXPPDR-QWHCGFSZSA-N 281.352 0.989 0 40 CCAB Nc1cc(=O)[nH]c(=O)n1-c1ccc(Br)cc1 3866561 ZCWPLRQOAKXUNL-UHFFFAOYSA-N 282.097 0.871 0 40 CCAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)C[C@@H]1C=CCC1 25023450 QGBAQZMTABVACU-MNOVXSKESA-N 280.324 0.233 0 40 CCAB O=C1COc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N1 25131821 DYFBGXRVPLADBQ-JTQLQIEISA-N 276.292 0.926 0 40 CCAB CCOc1ccccc1C(=O)Nc1c[nH]c(=O)[nH]c1=O 4487590 WCHJGFUQMOVDHE-UHFFFAOYSA-N 275.264 0.714 0 40 CCAB COc1ccc(-n2nnnc2SCC(=O)N(C)C)cc1 6635764 MHNOOFVLIMSOLW-UHFFFAOYSA-N 293.352 0.851 0 40 CCAB CN(CC(=O)N1CCC[C@@H](C(N)=O)C1)Cc1ccccc1 25416766 KEERYUMGIGASJE-CQSZACIVSA-N 289.379 0.842 0 40 CCAB O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12 1629943 LSGOTAXPWMCUCK-RYUDHWBXSA-N 260.293 0.424 0 40 CCAB biogenic,in-vivo CNC(=O)[C@H]1CCC[C@@]12CCN(S(C)(=O)=O)C2 108531060 QIABZXMMJCGBDT-KOLCDFICSA-N 260.359 0.184 0 40 CCAB CNC(=S)Nc1ccc(N2CCN(C)CC2)nc1 55031946 CKDRKMHSOHMTSA-UHFFFAOYSA-N 265.386 0.750 0 40 CCAB O=C1NCCCC[C@H]1Sc1n[nH]c(=O)n1C1CC1 11118763 DJQXCZZWIJWMJP-MRVPVSSYSA-N 268.342 0.667 0 40 CCAB O=C(C[C@@H]1NC(=O)NC1=O)Nc1nc2ccccc2s1 48421833 SBCOBXDMUWFGNE-ZETCQYMHSA-N 290.304 0.833 0 40 CCAB Cc1ccc(C)c(OC[C@H](O)CN2C(=O)CN(C)C2=O)c1 12920062 XNEJEYRIIHGPHT-GFCCVEGCSA-N 292.335 0.937 0 40 CCAB C[C@@H](N)CCNS(=O)(=O)c1c[nH]c2ncccc12 63170925 QAGCNTQKFUYSHD-MRVPVSSYSA-N 268.342 0.579 0 40 CCAB CCOC(=O)CN(CC(=O)NC(=O)NC1CC1)C1CC1 49000815 VWQASNZCYBONHW-UHFFFAOYSA-N 283.328 0.002 0 40 CCAB CCOC(=O)Cn1nc(C)n(-c2cccc(OC)c2)c1=O 4072905 AOJNCTDQYVBUKK-UHFFFAOYSA-N 291.307 0.914 0 40 CCAB O=C(NCc1ccncc1)C(=O)Nc1cccc2nonc12 13692694 JHUPVWZTYDQJIY-UHFFFAOYSA-N 297.274 0.873 0 40 CCAB COc1ccccc1CNC(=O)CCNC(C)=O 6288737 WEORUBUXTQOMLO-UHFFFAOYSA-N 250.298 0.838 0 40 CCAB CCO[C@@H](C)C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 65440995 GBQSCVOLBXBCJR-QWRGUYRKSA-N 292.401 0.199 0 40 CCAB Cn1ccnc1CCNC(=O)c1ccccc1-n1cnnn1 65606264 ADXQUSYTZOJKON-UHFFFAOYSA-N 297.322 0.368 0 40 CCAB CN1CCNC(=O)CCSCCSCCC1=O 68604351 RZFNNQWQOIPDPN-UHFFFAOYSA-N 276.427 0.821 0 40 CCAB CCN(CC)C(=O)[C@@H](C)NC(=O)NC[C@H]1CCCO1 70036969 HDVONIYTWOQBKT-GHMZBOCLSA-N 271.361 0.722 0 40 CCAB CC[C@@H](C)C(=O)N1CCN(CCS(C)(=O)=O)CC1 72256515 FERZBRONRNEOGG-LLVKDONJSA-N 276.402 0.221 0 40 CCAB C[C@H]1CN(C(=O)CCCn2cccc2)CCS1(=O)=O 97143483 REBTUPSTUOEJNU-LBPRGKRZSA-N 284.381 0.914 0 40 CCAB CCC[C@@H]1CN(C(=O)c2ccc3nnnn3c2)CCO1 89473739 OTPKQZZUHGOYBZ-LLVKDONJSA-N 275.312 0.765 0 40 CCAB CC[C@@H](CNS(N)(=O)=O)Oc1ccccc1F 75094040 KFLYBJQNKNMKLP-QMMMGPOBSA-N 262.306 0.776 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H]2c2cc(CO)[nH]n2)n1 72385787 CTEXPYJTUTZGPJ-LBPRGKRZSA-N 275.312 0.613 0 40 CCAB COCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 72237959 AYWDJGAEJUZNGU-ZIAGYGMSSA-N 292.335 0.348 0 40 CCAB COc1ccc(CN2CCNC[C@H]2C(=O)O)cc1 75191837 SEWRJDJUGVWBQS-LBPRGKRZSA-N 250.298 0.554 0 40 CCAB CC(C)(C)OC(=O)N1CCC(CN)(S(C)(=O)=O)CC1 217931411 RURRXVHNDYAQOD-UHFFFAOYSA-N 292.401 0.759 0 40 CCAB CC(C)NC(=O)NCC1CCN(S(C)(=O)=O)CC1 43980410 BEHBEARZZCJNMZ-UHFFFAOYSA-N 277.390 0.366 0 40 CCAB CCOC(N[C@H]1CCS(=O)(=O)C1)(OCC)OCC 40177528 GIQZRLSXUIHFCP-JTQLQIEISA-N 281.374 0.484 0 40 CCAB CNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(OC)cc1 225954321 NCKKVGWIYXKQBV-LLVKDONJSA-N 286.353 0.422 0 40 CCAB COCCOc1ccccc1N[C@@H](C)C(=O)NC(N)=O 49080581 MGNDFAAGWZXPDU-VIFPVBQESA-N 281.312 0.707 0 40 CCAB C[C@@H](O)C[C@H]1COCCN1C(=O)NC1CC=CC1 97095142 CHMDKUFOSVAEOG-PWSUYJOCSA-N 254.330 0.886 0 40 CCAB CNC(=O)c1cccc(CN(C)C[C@@H](O)COC)c1 96424664 CPBNSTCRHOWYMB-CYBMUJFWSA-N 266.341 0.485 0 40 CCAB Cn1ccnc1C(=O)N1CCC2(CCC(=O)NC2)CC1 248087469 BOIMESSVFOXQGT-UHFFFAOYSA-N 276.340 0.553 0 40 CCAB CN1CC2(CC[C@H](CNC(=O)c3ccno3)CO2)C1 248089490 UMYUWPPRGOKKOD-SNVBAGLBSA-N 265.313 0.515 0 40 CCAB NC(=O)[C@@]1(c2cnccn2)CCCN1Cc1cscn1 257294551 QUQVMGGMGPABPK-ZDUSSCGKSA-N 289.364 0.910 0 40 CCAB O=S(=O)(N1CCCC1)N1CCC[C@@H](c2cnccn2)C1 257253531 JZHQWGIUFOLNEY-GFCCVEGCSA-N 296.396 0.997 0 40 CCAB CN1CCN(CCc2ccccc2)C[C@@H](C(N)=O)C1 257340103 ZEOOGVBHPMCKNO-AWEZNQCLSA-N 261.369 0.578 0 40 CCAB Cc1ccc(C[C@]2(CO)CN(CCC(N)=O)CCO2)cc1 585275617 HLRVVFFKSGXHJC-MRXNPFEDSA-N 292.379 0.476 0 40 CCAB CN(C)CCNC(=O)c1nn(CC(F)F)cc1N 685936274 OFDNRUYNVAFNCQ-UHFFFAOYSA-N 261.276 0.022 0 40 CCAB CCN1C(=O)CC[C@H]1c1nc(CNC(C)=O)no1 1775963782 CIXVMNBTKMCQGI-QMMMGPOBSA-N 252.274 0.389 0 40 CCAB biogenic,in-vitro C[C@H](Cc1ccco1)NC(=O)[C@@H](C)S(C)(=O)=O 48231763 LUCRSGSEFRHYJZ-RKDXNWHRSA-N 259.327 0.760 0 40 CCAB CCn1c(=O)c2[nH]c(Br)nc2n(CC)c1=O 2024672 WPEOBGPFTJHTOD-UHFFFAOYSA-N 287.117 0.689 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](NC(=S)Nc2ccccc2)C1 5672476 DUQSANORCQADLA-UWVGGRQHSA-N 286.378 0.131 0 40 CCAB CCOC(=O)C(=O)CC1=N[C@@H]2CCCC[C@H]2N(C)C1=O 5410817 GJZKJHCOBJEFLE-MWLCHTKSSA-N 280.324 0.733 0 40 CCAB NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3 12902201 HHIOSHRCGOVFAE-UHFFFAOYSA-N 259.265 0.207 0 40 CCAB biogenic Cc1nc(C)c(CC(=O)NC[C@@H]2CCCO2)c(=O)[nH]1 19937391 DCATVUGZOFRICM-JTQLQIEISA-N 265.313 0.224 0 40 CCAB CNC(=O)NC(=O)Cn1ncc(Cl)c(Cl)c1=O 3464759 YGVRSDUZYJVILV-UHFFFAOYSA-N 279.083 0.006 0 40 CCAB CCN1C(=O)C(=O)N(CC(=O)c2ccccc2)C1=O 5878874 LMUPDLVTNWIICP-UHFFFAOYSA-N 260.249 0.680 0 40 CCAB Cc1nc(N2CC[C@]3(C2)NC(=O)NC3=O)c2ccncc2n1 1888866970 KLJBSYWIKQUAHK-CQSZACIVSA-N 298.306 0.122 0 40 CCAB COC(=O)CCNC(=O)c1cnn(C)c1-n1cccc1 32990337 XHXWETLSZFSCAU-UHFFFAOYSA-N 276.296 0.504 0 40 CCAB O=C(NCCCn1ccnc1)C(=O)NCc1cccs1 10326585 LSIAIYHPWHSFLC-UHFFFAOYSA-N 292.364 0.767 0 40 CCAB Cc1cc(CS(=O)(=O)[C@@H](C)C(=O)NC(C)C)no1 40528851 MQQIHMKRVOFUPG-VIFPVBQESA-N 274.342 0.811 0 40 CCAB COC(=O)C(=O)CC(=O)c1ccc2c(c1)OCO2 100388242 PIOJWDDCFUZORX-UHFFFAOYSA-N 250.206 0.730 0 40 CCAB CNC(=O)NC(=O)CCN(C)Cc1ccc2c(c1)OCO2 40494031 JLKRSENMESDOGX-UHFFFAOYSA-N 293.323 0.693 0 40 CCAB O=C(CN1CCOCC1)Nc1ccc2cn[nH]c2c1 20445420 UYKSTBRBGPWXEC-UHFFFAOYSA-N 260.297 0.834 0 40 CCAB CNc1nc(OC)nc(-n2cnc(SC)n2)n1 20722551 DUATVMWEUFXILV-UHFFFAOYSA-N 253.291 0.225 0 40 CCAB CC(C)(C)c1c(O)[n+]2c3n(c1=O)CCCN3CCC2 344136 FRXRNYOBDXKZTR-UHFFFAOYSA-O 264.349 0.753 0 40 CCAB CCOC(=O)CCN(C)C(=O)c1ccc(C(N)=O)cc1 41684033 CSBZTLIHPRTKON-UHFFFAOYSA-N 278.308 0.811 0 40 CCAB COc1cc(NC(=O)c2cnccn2)ccc1-n1cnnn1 414967 DNZWFYJNLUPXSR-UHFFFAOYSA-N 297.278 0.713 0 40 CCAB O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12 900070 LSGOTAXPWMCUCK-VXGBXAGGSA-N 260.293 0.424 0 40 CCAB biogenic,in-vitro O=C([C@@H]1CCOC1)N1CCN([C@H]2CCC[C@H]2O)CC1 78788632 QWIAKYYSCRGSEY-FRRDWIJNSA-N 268.357 0.081 0 40 CCAB CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCNC1 47843731 KTNTYENZSNMEJC-SNVBAGLBSA-N 271.361 0.627 0 40 CCAB in-vitro C[C@H]1CN(C(=O)[C@H](C)NCCn2cccn2)C[C@@H](C)O1 106787677 VRHUFJMNCMSNIG-XQQFMLRXSA-N 280.372 0.497 0 40 CCAB C[C@@H](NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)O 4760810 RRUKEZSOGQBOIY-SNVBAGLBSA-N 294.307 0.844 0 40 CCAB CC[C@@H](C)NC(=O)CN1CCN(C(=O)[C@@H](CC)OC)CC1 58015396 SYDIUUVWFDHXBO-CHWSQXEVSA-N 299.415 0.470 0 40 CCAB C[C@@H](C(=O)NCCc1ccc2c(c1)OCO2)S(C)(=O)=O 44950759 FPHLCONQAYGJBP-VIFPVBQESA-N 299.348 0.507 0 40 CCAB CSc1ncn(-c2nc(N(C)C)nc(N(C)C)n2)n1 27532403 DVCGKYXFRFFCGR-UHFFFAOYSA-N 280.361 0.306 0 40 CCAB C[C@@H]1CCCN(S(=O)(=O)N2CCC(C(N)=O)CC2)C1 28082954 GNCJZMXWJWPRBK-SNVBAGLBSA-N 289.401 0.160 0 40 CCAB NCCNS(=O)(=O)c1cccc(OC(F)(F)F)c1 36286518 SIJRLJYFGSTUKM-UHFFFAOYSA-N 284.259 0.822 0 40 CCAB CN1CC[C@](O)(c2ccccc2)[C@H](C2(O)CCNCC2)C1 104840344 IJTAYSRETIZKPK-RDJZCZTQSA-N 290.407 0.940 0 40 CCAB N[C@H]1CCc2c(ccc(=O)n2CCn2cccn2)C1 108468113 MLIJLDPITVANGI-LBPRGKRZSA-N 258.325 0.561 0 40 CCAB O=C(O)CCCn1nnc(-c2ccc3c(c2)OCO3)n1 10335979 MTMHIKNJKWOOTB-UHFFFAOYSA-N 276.252 0.934 0 40 CCAB Cc1occc1C(=O)NN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 13139183 IXLCLBNAMNDOBU-VLEAKVRGSA-N 290.275 0.395 0 40 CCAB CN1CCN(C[C@H](O)CN(C)c2ccccn2)CC1 97104648 GMUCAWHNIUUMPQ-CYBMUJFWSA-N 264.373 0.126 0 40 CCAB CC(Nc1ccc(C(=O)O)cc1)=C1C(=O)NC(=O)NC1=O 5033430 QQXBLGOJPJQFNW-UHFFFAOYSA-N 289.247 0.437 0 40 CCAB O=S1(=O)C[C@@H](O)[C@H](NCCCc2ccccc2)C1 13735454 GBHFIYHKHQUKJC-CHWSQXEVSA-N 269.366 0.367 0 40 CCAB C[C@@H]1CCCCN1S(=O)(=O)N1CCN(C)CC1 65605831 ODRDTDPRISNJJJ-LLVKDONJSA-N 261.391 0.353 0 40 CCAB COC(=O)COC(=O)Cn1cnc2ccccc2c1=O 14675088 AGQHJRLTYPEFJD-UHFFFAOYSA-N 276.248 0.113 0 40 CCAB COc1ccc(S(=O)(=O)N[C@@H](C(N)=O)C(C)C)cc1 66992755 JASHJQBFKKQFEK-LLVKDONJSA-N 286.353 0.483 0 40 CCAB O=C(C1CC1)N1CCN(c2nnnn2-c2ccccc2)CC1 8071537 GDMCPXGXHXFLOQ-UHFFFAOYSA-N 298.350 0.721 0 40 CCAB Cc1cc(CN2CCN(C(=O)[C@H]3CCC[C@H]3N)CC2)on1 85367540 XKDLAZYJQAHGLI-UONOGXRCSA-N 292.383 0.755 0 40 CCAB CC(=O)N1CCCN(C(=O)NCCCn2ccnc2)CC1 89930538 NHMXETKRFMGUIO-UHFFFAOYSA-N 293.371 0.537 0 40 CCAB O=CN(CC1=CCS(=O)(=O)C1)Cc1ccccc1 217398201 HOPJXBIYIPMUKO-UHFFFAOYSA-N 265.334 1.000 0 40 CCAB COc1cc(OC)c(/C=C2/NC(=O)NC2=O)c(OC)c1 219739627 CEHRCKAPMFGULZ-RMKNXTFCSA-N 278.264 0.893 0 40 CCAB Cc1cc2c(o1)c1cnn(CCC(N)=O)c(=O)c1n2C 72373653 BIIQTLFAJSIVLK-UHFFFAOYSA-N 274.280 0.665 0 40 CCAB COC(=O)Cn1cc(S(C)(=O)=O)c(Br)n1 218305534 MVIXAQSUERZLAK-UHFFFAOYSA-N 297.130 0.222 0 40 CCAB CCc1ccccc1NC(=O)CN(C)S(=O)(=O)N(C)C 45797437 GJKFAIPXSJIFQV-UHFFFAOYSA-N 299.396 0.926 0 40 CCAB CN1CCO[C@H](C(=O)N2CC[C@@H]3CC[C@H](C2)N3C)C1 195532523 FGCACGOHKAUXST-XQQFMLRXSA-N 267.373 0.012 0 40 CCAB c1cc(CN2CCOC[C@]3(CNCCO3)C2)ccn1 96229558 ZLVTYCBWJVBOED-AWEZNQCLSA-N 263.341 0.272 0 40 CCAB CN1CC[C@@]2(c3ccccc3)CCN(C(=O)CO)C[C@H]12 96251833 NRQUUXVQTZALHV-HOCLYGCPSA-N 274.364 0.853 0 40 CCAB CN1CC2(CCN(C(=O)c3cscn3)CC2)C1=O 96202805 BQLREYADXJHMBA-UHFFFAOYSA-N 265.338 0.838 0 40 CCAB CCc1cc(=O)n(C)c(N2CCC[C@H](C(=O)O)C2)n1 96516760 RNRGMGGZIRXERQ-VIFPVBQESA-N 265.313 0.644 0 40 CCAB CC(C)(C)[C@H]1OCCC[C@@H]1CNS(N)(=O)=O 96411396 WJABTDYSIMNDKV-BDAKNGLRSA-N 250.364 0.621 0 40 CCAB Cn1cc2c(n1)[C@@H](CNC(=O)c1cccn1C)OCC2 96044272 VNMKOGZBBCXFBI-GFCCVEGCSA-N 274.324 0.802 0 40 CCAB O=C1NCCO[C@H]2CN(C(=O)Cc3ccco3)CC[C@@H]12 96107087 YOWOXKWTGXWPOD-NEPJUHHUSA-N 278.308 0.186 0 40 CCAB COCC(=O)N[C@H]1C[C@@H](C)N(c2ccccc2)C1=O 96425970 HNJSQXXLLLQZDV-PWSUYJOCSA-N 262.309 0.943 0 40 CCAB COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1cccnc1 96245761 JKOIGLCPSDSQCL-CHWSQXEVSA-N 289.335 0.543 0 40 CCAB COc1ccccc1C(=O)N1CC(N2C(=O)CNC2=O)C1 253473230 STSVJCQLOSTIQW-UHFFFAOYSA-N 289.291 0.071 0 40 CCAB Cn1cncc1-c1ncccc1C(=O)N1CCOCC1 257274996 NNOHCXAYZZUWIM-UHFFFAOYSA-N 272.308 0.955 0 40 CCAB CO[C@H]1CN(C(=O)c2ncc[nH]2)C[C@@]12CCCO2 257273260 NFWNJQSIARMICJ-CABZTGNLSA-N 251.286 0.430 0 40 CCAB Cc1cc(O)nc([C@@H]2CN(C3CCN(C)CC3)CCO2)n1 257321536 WCBXWFLCDNVFKD-ZDUSSCGKSA-N 292.383 0.958 0 40 CCAB CN1CCN(C(=O)CCOc2ccccc2)[C@H](C(N)=O)C1 257263909 LRYWRGGIUQMPNL-ZDUSSCGKSA-N 291.351 0.083 0 40 CCAB CC(=O)N1CCO[C@](C)(C(=O)Nc2c(C)nn(C)c2C)C1 257337939 YVCBMBYLSHMKBM-AWEZNQCLSA-N 294.355 0.613 0 40 CCAB O=C(O)[C@@H]1C[C@H]1C(=O)NCc1cccc2c1OCO2 40667061 JIAJADGHUZCJOP-RKDXNWHRSA-N 263.249 0.752 0 40 CCAB C[C@@H]1CN(C(=O)CCNC(N)=O)CCN(C2CCC2)C1 644826262 WIDWEHQJCKNFRQ-NSHDSACASA-N 282.388 0.378 0 40 CCAB Cc1ccc(OC[C@]2(O)CCN(CC(=O)N(C)C)C2)cc1 585269479 WBBQGSXWKNPANF-INIZCTEOSA-N 292.379 0.899 0 40 CCAB Cc1cc(N(C)CC2CCN(C[C@H](C)O)CC2)nc(N)n1 71859546 OJPYMZCAZXVXCB-LBPRGKRZSA-N 293.415 0.896 0 40 CCAB C/C=C/C=C/C(=O)N1CCN([C@@H](C)C(N)=O)CC1 72291696 KLKBKFNUEVUJIZ-KXGOJYIESA-N 251.330 0.137 0 40 CCAB COC[C@H](O)CN1CCN(c2cccc(C)n2)C[C@H]1C 245339152 QWLXABIVUXSADI-ZIAGYGMSSA-N 279.384 0.908 0 40 CCAB COCCNC(=O)C1=NN(c2ccccc2)C(=O)CC1 44866154 KFICEDAUUBVHON-UHFFFAOYSA-N 275.308 0.932 0 40 CCAB CCS(=O)(=O)c1ccc(C(=O)NCCNC(C)=O)cc1 49485843 WYZDNFMJPLZRFW-UHFFFAOYSA-N 298.364 0.346 0 40 CCAB Cc1cnc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cn1 84258225 IRZIEHOEOGIQSP-KGLIPLIRSA-N 290.367 0.456 0 40 CCAB O=C(COc1ccccc1)N[C@@H]1CCCCNC1=O 40521367 FGSJXLTUQIAWPE-GFCCVEGCSA-N 262.309 0.850 0 40 CCAB Cc1cc(N2CCC[C@H](C(=O)N3CCOCC3)C2)ncn1 301234353 JKWPKEOTHYFYAW-ZDUSSCGKSA-N 290.367 0.860 0 40 CCAB C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H](N)[C@@H]1O 200144234 PQPOGBOMGAEVRD-CYZMBNFOSA-N 264.325 0.963 0 40 CCAB CC1(C)O[C@@H]2[C@@H](O)O[C@@H]([C@H]3COC(C)(C)O3)[C@@H]2O1 5455018 JWWCLCNPTZHVLF-MBGOZMDMSA-N 260.286 0.375 0 40 CCAB CC(=O)S[C@H]1C(=O)N(C)[C@H](SC(C)=O)C(=O)N1C 17064426 ZHCFJFXVWQEUHL-AOOOYVTPSA-N 290.366 0.128 0 40 CCAB CC1(C)OC[C@@H]([C@@H]2O[C@@H](NO)[C@@H]3OC(C)(C)O[C@H]23)O1 169803321 FLWZKKRGBHCGBS-SRQGCSHVSA-N 275.301 0.362 0 40 CCAB O=S(=O)(c1cccs1)N1CC[C@@H](n2ccnn2)C1 206933683 JXTHGTPFZXBWRX-SECBINFHSA-N 284.366 0.975 0 40 CCAB CN(C[C@@H]1Cc2ccccc2CO1)C(=O)[C@@H]1CCC(=O)N1 225787587 BPTPPXBFBGPVSB-KBPBESRZSA-N 288.347 0.865 0 40 CCAB O=C([C@H]1CN(Cc2ccncc2)CCO1)N1CCCC1 1889099070 IVGOKVGRYLZULS-CQSZACIVSA-N 275.352 0.905 0 40 CCAB Cc1cccc(OC[C@@]2(O)CN(C3COC3)CC[C@@H]2O)c1 2037946964 JMKHLMUNZCQRCQ-HOTGVXAUSA-N 293.363 0.570 0 40 CCAB COc1ccc(C(=O)N[C@@H]2CCC(=O)NC2=O)cc1 82260917 BQHKXTVJEOLQDY-SNVBAGLBSA-N 262.265 0.230 0 40 CCAB C[C@@H](O)CN1CC2=C(C1=O)[C@H](c1cccs1)NC(=O)N2 12346768 JRLMBRZDABRMCA-HQJQHLMTSA-N 293.348 0.579 0 40 CCAB Cc1ccc([C@@H](C)NC(=O)CN(C)S(C)(=O)=O)o1 40505190 PDTOBERGBTZNGP-SECBINFHSA-N 274.342 0.657 0 40 CCAB CC(C)(C)OC(=O)N1[C@H]2CNC(=O)C[C@H]1COC2 100132129 YPDFLGYUZGYCDI-IUCAKERBSA-N 256.302 0.511 0 40 CCAB in-vitro O=C(O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 101357531 XQMRTOHPXYYRQT-WYUUTHIRSA-N 285.255 0.828 0 40 CCAB COC(=O)N(C)CC(=O)N(C)Cc1cc(C)on1 47866783 RLBHONZJTUTANR-UHFFFAOYSA-N 255.274 0.640 0 40 CCAB COc1ccc(CNn2nnnc2N)c(OC)c1OC 7601144 KRQSNHRCQDRYOB-UHFFFAOYSA-N 280.288 0.025 0 40 CCAB CNC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 57318504 RVMCTLDIILESSF-GFCCVEGCSA-N 277.368 0.952 0 40 CCAB Cc1sc2nc(C)n3c(=O)n(CC(N)=O)nc3c2c1C 57467155 HOLVFNNHIYKPEF-UHFFFAOYSA-N 291.336 0.516 0 40 CCAB CN(C(=O)CNC(=O)CC(C)(C)C)C1(C(N)=O)CCCC1 95441877 DFUZEOQHYLTMQX-UHFFFAOYSA-N 297.399 0.795 0 40 CCAB C[C@H](NS(=O)(=O)c1ncn(C)c1Cl)[C@H]1CCCO1 28326134 LEZMEBGEAWKHFN-JGVFFNPUSA-N 293.776 0.919 0 40 CCAB COCCCN(CC(=O)O)S(=O)(=O)c1ccccc1 2664493 HBOIHQNTYIUZCS-UHFFFAOYSA-N 287.337 0.798 0 40 CCAB CN(C)CCNC(=O)c1nc(-c2cccnc2)no1 12389625 SCYOQQYJUPDLIC-UHFFFAOYSA-N 261.285 0.423 0 40 CCAB CNC(=O)[C@H]1C[C@H]2CN(Cc3c(C)noc3C)C[C@H]1O2 105190230 DLPBLVPHKIQZFF-GMXVVIOVSA-N 279.340 0.627 0 40 CCAB Nn1c(S[C@H]2CCOC2=O)nnc1-c1cccnc1 3378531 XLUYCWSIACMRQG-QMMMGPOBSA-N 277.309 0.462 0 40 CCAB C[C@H]1CN(C(=O)c2cnc3n(c2=O)CCS3)C[C@H](C)O1 22836158 KUDDQKZBOOIIRY-IUCAKERBSA-N 295.364 0.598 0 40 CCAB CNC(=O)NC(=O)CNc1cc(C(=O)OC)cc(F)c1C 71185656 HRPVCLSERQBEQZ-UHFFFAOYSA-N 297.286 0.788 0 40 CCAB CNC(=S)N1CCCN(c2ncccn2)CC1 13692026 VHSHNWVCVRVZEO-UHFFFAOYSA-N 251.359 0.493 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN(c2ncccn2)C1 4411238 RJGWWPXUFUHQRJ-OLZOCXBDSA-N 290.367 0.988 0 40 CCAB CN1CCC2(CC1)NC(N)=Nc1nc3ccccc3n12 16991819 HCFJUIYGADDWKE-UHFFFAOYSA-N 270.340 0.964 0 40 CCAB CCOCCCN[C@H](C)C(=O)N1CCN(CC)CC1 69351485 YDIHMBMEDOQRRG-CYBMUJFWSA-N 271.405 0.555 0 40 CCAB CC[C@H](C)N(C)CCNS(=O)(=O)C1CCOCC1 71889232 PRHGOQFNQOQVMF-NSHDSACASA-N 278.418 0.815 0 40 CCAB CC(C)NC(=O)NC(=O)Cn1cnc2sccc2c1=O 8429289 SQWMEFBZKSLELM-UHFFFAOYSA-N 294.336 0.692 0 40 CCAB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CN1CSCC1=O 69536408 MCYADWASOYUBAP-NEPJUHHUSA-N 297.424 0.605 0 40 CCAB CC(C)NS(=O)(=O)[C@@H]1CCN(Cc2cccn2C)C1 91898468 UQUTZJZLBIZJOU-CYBMUJFWSA-N 285.413 0.927 0 40 CCAB Cn1cc(CN[C@@H]2CCCN(c3cccnn3)C2)cn1 69775357 DCCITGKLNBHXPH-CYBMUJFWSA-N 272.356 0.969 0 40 CCAB CO[C@H](C)CC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69773999 YYNGBOAWDQKWKD-CHWSQXEVSA-N 286.416 0.963 0 40 CCAB C[C@H]1COCCN1CC(=O)NCC(=O)c1cccs1 69740877 MNFLTCUQDZCFJF-JTQLQIEISA-N 282.365 0.768 0 40 CCAB Cc1ccc(/C=C/C(=O)N2CCOC[C@@H]2C(=O)O)o1 88375914 SXWFEAKXWSAWAT-SGUJLRQBSA-N 265.265 0.913 0 40 CCAB Cc1ccsc1C(=O)N1CCOC[C@@H]1C(=O)O 88375363 HTPXVYZNZJYHSC-MRVPVSSYSA-N 255.295 0.982 0 40 CCAB OCC1(CN2CCC[C@H](CN3CCOCC3)C2)COC1 89127040 RMALAPJUOMNJFJ-CQSZACIVSA-N 284.400 0.040 0 40 CCAB O=C1CNC(=O)N1C1CCN(CC(F)(F)F)CC1 334148321 FZAKTUYGVCIMAH-UHFFFAOYSA-N 265.235 0.565 0 40 CCAB CN(C)c1cccc([C@H]2CN(CC(N)=O)CCO2)n1 72385019 UHHDSXSERLLMHR-LLVKDONJSA-N 264.329 0.006 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC[C@@H](c2cnccn2)C1 72364570 WTFVVCLIOACDQW-SNVBAGLBSA-N 293.352 0.768 0 40 CCAB Cc1cc(N2CCN(C(C)C)C[C@@H]2C(N)=O)ncn1 72383472 QLIBKYGKPWNXIE-LLVKDONJSA-N 263.345 0.169 0 40 CCAB NC(=O)c1ccc(N2C[C@H](C(N)=O)CC2=O)c(Cl)c1 45953360 BNLBTHXIJCFWDQ-SSDOTTSWSA-N 281.699 0.277 0 40 CCAB CO[C@H](CNC(=O)Cn1cnnn1)c1cccc(Cl)c1 81324730 OIYWTPMENAAHMS-LLVKDONJSA-N 295.730 0.830 0 40 CCAB S=C(NCCCN1CCOCC1)Nc1ncccn1 225177796 COLZZAYPNJXWCI-UHFFFAOYSA-N 281.385 0.485 0 40 CCAB CN1C(=O)CCC[C@]12CCCN(S(=O)(=O)C1CC1)C2 96049988 WZWQOLYJUYCLEC-CYBMUJFWSA-N 286.397 0.956 0 40 CCAB CC(=O)N1C[C@@H]2C[C@]2(NS(=O)(=O)c2ccccc2)C1 96248954 PXHCISMGVCDSCJ-AAEUAGOBSA-N 280.349 0.586 0 40 CCAB CCn1cc(S(=O)(=O)N[C@H](CO)CC(C)C)cn1 96483437 WHHFEJUKROKVAU-JTQLQIEISA-N 275.374 0.588 0 40 CCAB CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)O 98188799 YOSQGELFMAKSHA-NSHDSACASA-N 281.264 0.282 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2CCC[C@@H](C)C2)n(C)n1 96192424 CKDRLOMMBFOESK-SNVBAGLBSA-N 278.356 0.717 0 40 CCAB O=C(Cn1ccnc1)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O 257255130 KGFKOIUZLWBNBA-UMVBOHGHSA-N 292.383 0.377 0 40 CCAB Cc1cccnc1CN1CC[C@H]2OCC(=O)N(C)[C@H]2C1 257291855 QIWYRMZYIFWMFS-UONOGXRCSA-N 275.352 0.822 0 40 CCAB CCOc1ccc(-n2sc(=O)n(C)c2=O)cc1 255190708 YXPSLZOCSZVJTO-UHFFFAOYSA-N 252.295 0.996 0 40 CCAB Cn1cc(N2C(=O)c3ccccc3C2=O)c(C(=O)O)n1 616581124 YAKQHVSZQTUHJM-UHFFFAOYSA-N 271.232 0.919 0 40 CCAB CC(=O)N1CCOC[C@@](O)(COc2cccc(C)c2)C1 585269128 KILJZRHQYBRLPR-OAHLLOKOSA-N 279.336 0.984 0 40 CCAB CCN(CC)S(=O)(=O)N1CCN(C(C)C)CC1 65539228 WDFNIVZGUYTBRH-UHFFFAOYSA-N 263.407 0.599 0 40 CCAB COc1cccc(CC(=O)N2CCO[C@H](CN)C2)c1 41161825 JPDBOMUFXUGJTD-CYBMUJFWSA-N 264.325 0.424 0 40 CCAB Cc1cc(C(=O)N2CCOC[C@@H]2C(=O)O)c(C)o1 88376053 ZLLDBYSHBBMPAX-SNVBAGLBSA-N 253.254 0.822 0 40 CCAB CC(=O)Nc1nc(C(=O)NC2CCN(C)CC2)cs1 42386385 CEFZOPCAWDAAIN-UHFFFAOYSA-N 282.369 0.926 0 40 CCAB CCCn1c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O 4314473 ORIJVSUJXLOKGW-UHFFFAOYSA-N 289.339 0.713 0 40 CCAB Cn1c(=O)c2c(NCc3ccncc3)ccnc2n(C)c1=O 22767839 DIIFPIQGERKHFE-UHFFFAOYSA-N 297.318 0.639 0 40 CCAB CN(C)c1nc(CNC(=O)C2CCCC2)nc(N(C)C)n1 575603687 INLJMOUDBIDQGN-UHFFFAOYSA-N 292.387 0.810 0 40 CCAB c1ncc2nnnn2c1N1CCN(C2CCC2)CC1 1888910682 PRKRQJVIVDNMHT-UHFFFAOYSA-N 259.317 0.194 0 40 CCAB O=C(O)[C@H]1CCCCN1S(=O)(=O)c1ccco1 262330200 FGQLPSJUPDXEIC-MRVPVSSYSA-N 259.283 0.907 0 40 CCAB Cc1ccnc(N2CCN(c3ccc(O)nn3)CC2)n1 2086923651 BPNQTQOJBHXGDH-UHFFFAOYSA-N 272.312 0.607 0 40 CCAB O=C(N[C@H](O)C(Cl)(Cl)Cl)N1CCOCC1 3212768 LHNDHQQDTZLDEH-RXMQYKEDSA-N 277.535 0.717 0 40 CCAB COc1ccc(CNC(=O)C(=O)Nc2ccon2)cc1 10326275 XHMFEZIAXMEWTK-UHFFFAOYSA-N 275.264 0.938 0 40 CCAB COCCNC(=O)C[C@H]1OC[C@H]2CN(C(C)=O)CC[C@H]21 2055771667 PSKSOAHWXDKYQZ-JHJVBQTASA-N 284.356 0.023 0 40 CCAB COC(=O)C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC1=O 100031795 JOZPQWCUQZLFBU-MRVPVSSYSA-N 285.296 0.555 0 40 CCAB COc1ccc(NC(=O)C(=O)NCc2ccco2)cn1 40267143 CEVWAKRAOCGDEG-UHFFFAOYSA-N 275.264 0.938 0 40 CCAB Cn1c(CN2CCO[C@H]3CCCC[C@@H]32)cc(=O)n(C)c1=O 40555461 YKSNCYFDAXAVQS-STQMWFEESA-N 293.367 0.227 0 40 CCAB CCN(CC)C(=O)CSc1nc(=O)cc(O)n1CC 102798789 CZMZJBUILOCHSY-UHFFFAOYSA-N 285.369 0.929 0 40 CCAB CC(=O)c1cccc(NC(=O)CC[C@@H]2NC(=O)NC2=O)c1 33026936 YEBPIHFAWDYFOB-NSHDSACASA-N 289.291 0.816 0 40 CCAB CC(=O)N1CCC[C@H]1C(=O)NCc1ccnc(N(C)C)c1 47540400 KDALKRWIXIQPLI-ZDUSSCGKSA-N 290.367 0.775 0 40 CCAB Cn1c(=O)c2nc(CCc3ccccn3)[nH]c2n(C)c1=O 8616166 RXHSHDPDBDAEIV-UHFFFAOYSA-N 285.307 0.141 0 40 CCAB CCN1C[C@@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O 72234834 GDFOIQHKBXZBRX-NWDGAFQWSA-N 291.355 0.310 0 40 CCAB CN1C[C@@H](NC(=O)NCCc2ccccc2)CC1=O 58162866 RNRBMMVXJBMINW-LBPRGKRZSA-N 261.325 0.759 0 40 CCAB C[C@H](C1CC1)N(C[C@H](O)CN1CCOCC1)C1CC1 44950130 WEOWVDHYEFNROC-IUODEOHRSA-N 268.401 0.942 0 40 CCAB CC[C@@](C)(O)CNC(=O)Nc1ccc(-n2cncn2)nc1 58308256 OXIMTMATINOKMT-CYBMUJFWSA-N 290.327 0.945 0 40 CCAB C[C@@]12NC(=S)N[C@H](c3ccccc3O1)[C@H]2C(N)=O 102449355 LLGXLATYNRJHFH-YGOYTEALSA-N 263.322 0.416 0 40 CCAB C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(N)=O 97117726 MLQROWPUIBDGGH-ZETCQYMHSA-N 265.269 0.453 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)C1 11990874 JQKUFOMHSHPODM-VHSXEESVSA-N 281.399 0.235 0 40 CCAB Cc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1 11905185 ZXIQDFZHVZQNME-UHFFFAOYSA-N 273.292 0.874 0 40 CCAB C[S@@](=O)C[C@H](NC(=O)C(=O)NC1CC1)c1ccccc1 72306125 DAKRMXISZVYOOY-YUNKPMOVSA-N 294.376 0.501 0 40 CCAB O=C(OCC(=O)N1CCCC1=O)c1ccc(O)cc1O 3532349 NMYBZJMVAZBIAD-UHFFFAOYSA-N 279.248 0.404 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccsc2C(=O)O)CCO1 12916281 NXJHBIMEJDYJCV-ZETCQYMHSA-N 291.350 0.856 0 40 CCAB Cc1c(C(=O)N2CC[C@@](C)(C(=O)O)C2)cnn1C 62913011 GELPQRNWWRMSCG-GFCCVEGCSA-N 251.286 0.665 0 40 CCAB CNC(=O)CN1C(=O)N[C@@](C)(c2ccccc2F)C1=O 49441897 WTQBQVRFRQWCRL-ZDUSSCGKSA-N 279.271 0.339 0 40 CCAB CCOCC(=O)Nc1ccc(Cc2nnn[nH]2)cc1 95302865 CQCMEHYQMLPOGD-UHFFFAOYSA-N 261.285 0.766 0 40 CCAB Cc1nc(S(=O)(=O)N[C@@H]2CNCC[C@@H]2C)cn1C 71413194 JPDXVZQWTOIAIS-WCBMZHEXSA-N 272.374 0.005 0 40 CCAB C[C@H](NCCN1CCOCC1)C(=O)Nc1ccccc1 20300053 SVDIBBCVTMRAIC-ZDUSSCGKSA-N 277.368 0.935 0 40 CCAB O=C(CN1CCC[C@@H]1Cn1cncn1)NCc1ccco1 69597730 RDHHWJYJSBPZLB-GFCCVEGCSA-N 289.339 0.652 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2cccnc2N(C)C)CC1 69655592 ZKNPBLOIUPCCGQ-GFCCVEGCSA-N 292.383 0.286 0 40 CCAB COc1ncccc1C(=O)N1CCN(CC(C)(C)O)CC1 69872700 CLXFVROVDPZKAX-UHFFFAOYSA-N 293.367 0.619 0 40 CCAB CCCc1nc(CN2CCO[C@@H](Cn3cncn3)C2)no1 69979554 AHRULMDQSZLZQD-LLVKDONJSA-N 292.343 0.515 0 40 CCAB CC[C@@H](CO)N1CCN(S(=O)(=O)CCCF)CC1 89943524 PBRKCNBHUVMGBN-NSHDSACASA-N 282.381 0.064 0 40 CCAB CNC(=O)[C@@H]1CN(c2cccc(OC)c2)CCO1 72382110 AOYMRKIBQZRSIB-LBPRGKRZSA-N 250.298 0.646 0 40 CCAB Cn1cc(CN2CC[C@H](c3cc(CCO)[nH]n3)C2)cn1 72385815 OIJTWBJQEFRPMN-LBPRGKRZSA-N 275.356 0.668 0 40 CCAB Cn1ccc(C(=O)N2CCO[C@H](c3ccccn3)C2)cc1=O 72386105 RDGHWSHYBPGEAK-AWEZNQCLSA-N 299.330 0.994 0 40 CCAB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218402567 VAVKNMQOGSZKHT-IHRRRGAJSA-N 283.393 0.697 0 40 CCAB C[C@H](CNC(=O)c1nccnc1N)Cn1ccnc1 81800161 RFGJQMDKXYUKTP-SECBINFHSA-N 260.301 0.321 0 40 CCAB CNS(=O)(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2 46088718 LWOFTLVOBPKTMU-UHFFFAOYSA-N 270.310 0.704 0 40 CCAB c1cnc(N2CCO[C@H]3CN(Cc4c[nH]cn4)C[C@H]32)cn1 96246535 UGKAAMQFHSPPGF-OLZOCXBDSA-N 286.339 0.289 0 40 CCAB CCS(=O)(=O)[C@@]1(C(=O)O)C[C@H](C(=O)O)C[C@@H]1C 96532515 VQXHGFXBVMBJQS-PJKMHFRUSA-N 264.299 0.375 0 40 CCAB NC(=O)N1CC[C@H]2CO[C@H](CNC(=O)c3ccco3)[C@H]2C1 96185475 KLVFJMXOZKTZHX-JBLDHEPKSA-N 293.323 0.425 0 40 CCAB COC[C@@H]1CN(C(=O)N(C)C)Cc2nnn(C)c21 96060649 FGNBNRKLGRTARR-QMMMGPOBSA-N 253.306 0.042 0 40 CCAB CC(=O)N[C@@H](C(=O)N[C@@H](C)c1nc[nH]n1)C1CCCC1 95405466 UBMFPXDCWNVFGL-GZMMTYOYSA-N 279.344 0.677 0 40 CCAB Cc1ccc(NC(=O)CNC(=O)c2ccn(C)n2)nc1 96192338 PPNRLXYVIQWUHA-UHFFFAOYSA-N 273.296 0.492 0 40 CCAB CS(=O)(=O)N1CC2(CCN2Cc2ccsc2)C1 96241277 GFCUNNPTRHNHEJ-UHFFFAOYSA-N 272.395 0.968 0 40 CCAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)c1 239347369 MUHIAPVVBHYELA-DDHJBXDOSA-N 285.255 0.828 0 40 CCAB Cc1nnc(N2CCOC[C@@]3(CCCNC3)C2)o1 96229363 UUHIBRZVOJZDOK-GFCCVEGCSA-N 252.318 0.584 0 40 CCAB CO[C@H]1CN(CC(=O)N2CCCC2)Cc2ccnn2C1 247839136 KHCWXKOHHMWZRU-ZDUSSCGKSA-N 278.356 0.336 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)COc2cccc(F)c2)C1 257303640 SIAQKZVQKXVWIU-HNNXBMFYSA-N 296.342 0.730 0 40 CCAB CC[C@H](C(=O)O)N1CCN(C(=O)c2ccoc2)CC1 252484878 GJWLHASPPICQSG-LLVKDONJSA-N 266.297 0.901 0 40 CCAB CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@@H](C(N)=O)C1 257239428 HPELCDHKGKAOGT-CYBMUJFWSA-N 293.342 0.591 0 40 CCAB COCCn1cc(NC(=O)Nc2ccnc(OC)n2)cn1 282681271 OMZUAUOLEDQYIO-UHFFFAOYSA-N 292.299 0.972 0 40 CCAB CCCC(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 575404447 MLAXUOHFADRPSZ-JHJVBQTASA-N 280.368 0.882 0 40 CCAB CN(C)[C@@H](CNS(=O)(=O)c1cnn(C)c1)c1ccco1 46033627 HSCSWJJCHGRPNJ-NSHDSACASA-N 298.368 0.594 0 40 CCAB NC1CCN([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 57218697 PGPPRPRVMCERNW-AWEZNQCLSA-N 287.363 0.737 0 40 CCAB in-vitro O=C1N=C(N2CCOCC2)N/C1=C/c1ccccc1 35058 ISBBROSCHSZFHK-ZRDIBKRKSA-N 257.293 0.846 0 40 CCAB O=S1(=O)C[C@@H](NCCc2c[nH]c3ccccc23)[C@@H](O)C1 13680711 UFAAYWBOLAACQX-KGLIPLIRSA-N 294.376 0.458 0 40 CCAB Cc1nc(=O)c2s/c(=N\N)n(-c3ccccc3)c2[nH]1 16958257 FDBVLTQSLHLNBZ-VBKFSLOCSA-N 273.321 0.858 0 40 CCAB Cc1nc(C)c(CC(=O)NCc2ccco2)c(=O)[nH]1 19937390 AQVUZSJJKWHOIC-UHFFFAOYSA-N 261.281 0.839 0 40 CCAB CC1(C)C[C@@H]2[C@H](O)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)O[C@H]3O 253387546 MWDNWQAVYQDZQI-SXAYMSPUSA-N 282.336 0.726 0 40 CCAB biogenic,in-vitro CCn1c(CCC(=O)O)nc2cc(S(N)(=O)=O)ccc21 3888297 IUQLTHCWGBTHMQ-UHFFFAOYSA-N 297.336 0.721 0 40 CCAB COCCNC(=O)CN(C)Cc1ccc(OC)c(OC)c1 7007592 KKBKIFGKFNXEQU-UHFFFAOYSA-N 296.367 0.898 0 40 CCAB NC(=O)NC(=O)CCn1nc(-c2ccc(F)cc2)oc1=O 10523513 ZWHZOOIOUONACA-UHFFFAOYSA-N 294.242 0.227 0 40 CCAB Cc1nsc(N2CC[C@H](N(C)S(C)(=O)=O)C2)n1 1888844038 ROCHZYXHLWEBEX-QMMMGPOBSA-N 276.387 0.317 0 40 CCAB Cn1cc(C(=O)NC[C@@]2(O)CCCc3sccc32)nn1 1889089373 MOZHTTRUHWWAAX-ZDUSSCGKSA-N 292.364 0.831 0 40 CCAB O=C1CN(C2CN(c3nc4ccccc4o3)C2)CCN1 1889098460 SFSCXCBKVRHQLO-UHFFFAOYSA-N 272.308 0.448 0 40 CCAB COCCNS(=O)(=O)c1cccc(C(C)=O)c1 14099322 XUQGPWJJKDNVIJ-UHFFFAOYSA-N 257.311 0.814 0 40 CCAB CCOCCCNC(=O)c1c(C)oc2nc[nH]c(=O)c12 25708393 KLWSRJMGNZQPTN-UHFFFAOYSA-N 279.296 0.981 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CC[C@@H]2CCOC2)CCO1 262933072 XZWCYHKKMQGXPQ-ZJUUUORDSA-N 257.286 0.115 0 40 CCAB O=C(CN1CCN(C2CCC2)CC1)NC[C@H]1CCCO1 355310750 DWOZZEBCUVTMNG-CQSZACIVSA-N 281.400 0.452 0 40 CCAB O=C(c1cnco1)N1CC[C@@H]2C[C@@]21C(=O)NC1CCC1 2056225193 GUQFMXQXAXJLBK-OTYXRUKQSA-N 275.308 0.948 0 40 CCAB Cn1ccc(NC(=O)C2(n3cccn3)CCNCC2)n1 261987093 SEIFUWLMEKNZRR-UHFFFAOYSA-N 274.328 0.334 0 40 CCAB CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2cc[nH]c2)O1 1565544733 OYQRFYZLDMEMIB-UPJWGTAASA-N 291.351 0.865 0 40 CCAB CCN1CC2(CCN(C(=O)[C@H]3CCOC3)CC2)CC1=O 2055795963 AOPGLYVTSPBDNL-LBPRGKRZSA-N 280.368 0.884 0 40 CCAB CO[C@@H](CNC(=O)CN1C(=O)CCC1=O)c1ccco1 206858122 OOJAFJGSKMWXIS-JTQLQIEISA-N 280.280 0.232 0 40 CCAB O=C(NC[C@@]1(O)C=CCCC1)C(=O)Nc1ccon1 606440429 SWEIPBWQRLJCTF-GFCCVEGCSA-N 265.269 0.201 0 40 CCAB CC(=O)NCCCNS(=O)(=O)c1cc(F)ccc1C 32417005 BHEPRUXENUWFPK-UHFFFAOYSA-N 288.344 0.939 0 40 CCAB O=S1(=O)CCN([C@@H](CO)c2ccccc2)CC1 52521509 YEOVHBMFJDSYMK-LBPRGKRZSA-N 255.339 0.450 0 40 CCAB Cc1noc(CN2CCN([C@H](C)C(=O)NC3CC3)CC2)n1 78241694 ZOEVGZJGEWKYRD-SNVBAGLBSA-N 293.371 0.163 0 40 CCAB Cc1n[nH]c([C@H]2CN(C(=O)c3ccon3)CCO2)n1 78881357 BAHCTSZAQGSFHN-SECBINFHSA-N 263.257 0.315 0 40 CCAB COC(=O)C(C(=O)OC)[C@H]1CC(=O)OC(C)(C)C1 1577662 AZDVNEFSUUVZCM-ZETCQYMHSA-N 258.270 0.680 0 40 CCAB Cc1cc(OS(C)(=O)=O)ccc1OS(C)(=O)=O 1673679 DRDIDMRPVHFLTM-UHFFFAOYSA-N 280.323 0.672 0 40 CCAB CC[C@H](CO)NC[C@H](O)COc1ccccc1C(C)=O 2701407 XTIQEWDLEXPPDR-OLZOCXBDSA-N 281.352 0.989 0 40 CCAB Clc1nc(N2CCCC2)nc(N2CCOCC2)n1 3084552 VPSFVUVVIZXTKF-UHFFFAOYSA-N 269.736 0.962 0 40 CCAB CC(=O)N1CCC[C@@H](C(=O)NC[C@H](C2CC2)N(C)C)C1 55719103 AGGPGOYFIKFZQQ-ZIAGYGMSSA-N 281.400 0.701 0 40 CCAB O=C(CN1C(=O)CSC1=O)Nc1nccs1 4537868 DGJJKXCDYOZTKV-UHFFFAOYSA-N 257.296 0.777 0 40 CCAB Cc1nc2nc(N)nn2c(C)c1CC(=O)N[C@@H](C)C1CC1 25593655 CJRIYDIGEHAKCP-ZETCQYMHSA-N 288.355 0.781 0 40 CCAB COc1ccc(C(=O)CNC(=O)CCC(=O)O)cc1 26469947 SVFYIZQYOKVTRW-UHFFFAOYSA-N 265.265 0.859 0 40 CCAB Cc1ccc(NC(=O)C(=O)NC[C@H](C)O)cc1F 9982407 COFIXXHYTOUIGX-QMMMGPOBSA-N 254.261 0.570 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)C2CCCCC2)[C@@H]2CCO[C@H]12 108526816 GJIWSFZFDLJYQM-YNEHKIRRSA-N 280.368 0.929 0 40 CCAB C[C@@]1(NC(=O)c2cscn2)CCS(=O)(=O)C1 58424260 MZJMBJZIKGAFKC-SECBINFHSA-N 260.340 0.450 0 40 CCAB COc1ccccc1CNC(=O)CCn1cncn1 10816918 YKEQZGSVEKGLRV-UHFFFAOYSA-N 260.297 0.993 0 40 CCAB O=S(=O)(NC[C@H]1CCOC1)c1ccc2c(c1)OCCO2 45743234 FYRJHMJCPOTCSI-SNVBAGLBSA-N 299.348 0.773 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)NCc1ccnc(OC)c1 29733839 FYDYCQXMAGIPLI-VIFPVBQESA-N 280.328 0.414 0 40 CCAB COCCNC(=O)COC(=O)c1cccnc1SC 2647558 AQEWXAUROWLQRR-UHFFFAOYSA-N 284.337 0.723 0 40 CCAB Cc1cnn(CCCNC(=S)NCCCN(C)C)c1 2790351 JEWADQPMFXIYKY-UHFFFAOYSA-N 283.445 0.997 0 40 CCAB CN1CC(=O)N(C[C@H](O)COc2ccccc2)C1=O 12849569 LYKFXYZLDZSINM-JTQLQIEISA-N 264.281 0.320 0 40 CCAB COc1ccccc1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 13001145 XBEDHQYHERZQOQ-AWEZNQCLSA-N 297.376 0.931 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)Nc2nc(C)cs2)CCO1 96005566 VSYZYNLXZCKDFU-MRVPVSSYSA-N 284.341 0.430 0 40 CCAB NC(=O)Nc1cccc(C(=O)OCC(=O)NC2CC2)c1 14600319 MILIFSCECXFIHN-UHFFFAOYSA-N 277.280 0.613 0 40 CCAB C[C@H](Cn1cccn1)NCCCN1CCCC1=O 69349924 ZLZWQQFERYGRDA-GFCCVEGCSA-N 250.346 0.874 0 40 CCAB Cc1cnn(CCC(=O)Nc2nc3ncccn3n2)c1 69593342 UMZJOIUNNSGYAF-UHFFFAOYSA-N 271.284 0.658 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3cccc(F)c3)[C@H]2C1 9061242 ACWAFDFVAGTVSE-ZJUUUORDSA-N 286.353 0.686 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)/C=C/c1ccc(F)cc1 19430773 SDLSFNVVWHPYMT-JKNNBXRXSA-N 279.267 0.885 0 40 CCAB COC(=O)c1ncn(CC[S@@](=O)c2ccccc2)n1 72280963 PNOYPMINZDBTBL-IBGZPJMESA-N 279.321 0.873 0 40 CCAB CC(C)C[C@](C)(NCCCS(C)(=O)=O)C(N)=O 72293950 AVUWCWDJCIJGIE-NSHDSACASA-N 264.391 0.301 0 40 CCAB CNS(=O)(=O)CCCN1CCC[C@@H]1c1noc(C)n1 84280949 UPISCMUUWBQQRC-SNVBAGLBSA-N 288.373 0.454 0 40 CCAB Cc1ccc(OC[C@@H](O)Cn2cnc([S@](C)=O)n2)cc1 95974848 SDXHJLAWDRWCTM-PRWKNARSSA-N 295.364 0.764 0 40 CCAB Cn1c(C2CC2)nc2c1CCN(CCn1cncn1)C2 89745595 JTCHZDCJCSCQNK-UHFFFAOYSA-N 272.356 0.947 0 40 CCAB O=C(Cn1cnnn1)N[C@@H]1CCC[C@H]1Oc1ccccc1 89845741 HJTZWKBFGIGBMD-CHWSQXEVSA-N 287.323 0.789 0 40 CCAB CCCn1nc(C(=O)OCC(=O)N[C@@H](C)CC)ccc1=O 21241821 YJFJLVQJICCVRG-JTQLQIEISA-N 295.339 0.725 0 40 CCAB CC(C)[C@H](N)C(=O)N(C)Cc1nnc2n1CCC2 37818498 JBWPHGXNSYDZKO-NSHDSACASA-N 251.334 0.166 0 40 CCAB in-vitro O=C1O[C@H]2C[C@@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2 75162519 YZBXTGHNJZXFMK-IUCAKERBSA-N 276.248 0.947 0 40 CCAB CC(=O)NCC(=O)N1CCCC[C@H]1c1n[nH]cc1C 72385762 KWEUPZUNHCSCRY-NSHDSACASA-N 264.329 0.908 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC(c2cnccn2)CC1 72364576 SGXBFGBZPMJZBH-UHFFFAOYSA-N 293.352 0.768 0 40 CCAB CCN(CC(N)=O)S(=O)(=O)c1cc(C)ccc1C 188513291 UPBLTKOPMVOKIV-UHFFFAOYSA-N 270.354 0.799 0 40 CCAB CNS(=O)(=O)CCNC(=O)[C@@H](C)c1ccccc1 225494116 QNCFDCNVZJHASO-JTQLQIEISA-N 270.354 0.456 0 40 CCAB NC(=O)COc1cccc(-c2nn3cnnc3s2)c1 226298167 HHTYABTYPADDPQ-UHFFFAOYSA-N 275.293 0.717 0 40 CCAB CN1CCN(C(=O)[C@H]2CC[C@H](C(=O)O)S2)CC1 225765108 OJGOMRLLRCFQEF-RKDXNWHRSA-N 258.343 0.109 0 40 CCAB O=C(NCC[C@@H](O)C1CC1)C(=O)Nc1cccnc1 77108197 WUACPUUMWNEEHE-LLVKDONJSA-N 263.297 0.297 0 40 CCAB O=C(CSc1cn[nH]n1)NCc1ccc(C(=O)O)cc1 95482018 HDOGJLJWCYPPMJ-UHFFFAOYSA-N 292.320 0.911 0 40 CCAB CN(CC(N)=O)Cc1nc(CCc2ccccc2)no1 96441372 LNNQYZFOGQPMCB-UHFFFAOYSA-N 274.324 0.772 0 40 CCAB Cc1ccc(N2CCC3(CC2)CNC(=O)CO3)nn1 96070199 MCZQKNIPKWYXPZ-UHFFFAOYSA-N 262.313 0.270 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(N)C(=O)O 242592179 OLBFCRMJUGVDBM-NQBHXWOUSA-N 299.348 0.378 0 40 CCAB CC(C)n1nccc1CN1CC[C@@H]2OCC(=O)N(C)[C@H]2C1 257215329 CPPSXBOMJVRGQU-KBPBESRZSA-N 292.383 0.896 0 40 CCAB COc1ccccc1C(=O)NCc1nnc2c(O)nccn12 253404374 QZPXQCYLGGPEGU-UHFFFAOYSA-N 299.290 0.769 0 40 CCAB O=C(c1cnccn1)N1CCOC[C@H](Cc2cnccn2)C1 257262746 LMRGBSAOGHGIOB-GFCCVEGCSA-N 299.334 0.598 0 40 CCAB Cc1cncnc1N1CCN(S(=O)(=O)C2CC2)CC1 96096710 XDDRIDFZPIKDEV-UHFFFAOYSA-N 282.369 0.399 0 40 CCAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC)cc1 42259961 ALYUHMOWSLHYFQ-VIFPVBQESA-N 287.337 0.925 0 40 CCAB Oc1nc2cc3c(cc2nc1N1CCOCC1)OCCO3 12504687 UBPKUBGNKYKVAA-UHFFFAOYSA-N 289.291 0.943 0 40 CCAB COc1ccc(OC)c(/C=c2\sc3nncn3c2=O)c1 13547543 QCCZWTGQFWVRJD-WDZFZDKYSA-N 289.316 0.716 0 40 CCAB COc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ncnn21 13725188 NOIYGRALPPEKDA-SECBINFHSA-N 287.279 0.809 0 40 CCAB CC(C)(C)[C@H]1CNC(=O)[C@@H]1C(=O)Nc1ccon1 585149750 METNHYUHNWJDNV-IONNQARKSA-N 251.286 1.021 0 40 CCAB CC(=O)N(C)[C@@H]1CCN(c2nccn3nccc23)C1 1888856665 SNAWRWBNXGDXIC-LLVKDONJSA-N 259.313 0.786 0 40 CCAB CN(c1ncc(F)cn1)C1CN(c2cnccn2)C1 1888903869 FCBHJZTWOSWGDI-UHFFFAOYSA-N 260.276 0.731 0 40 CCAB CN(C)S(=O)(=O)c1cccc(C(=O)NC2CC2)c1 8936724 BHNJULOBNWZAGE-UHFFFAOYSA-N 268.338 0.829 0 40 CCAB C[C@H]1CN(C(=O)CSc2nc(N)cc(N)n2)C[C@@H](C)O1 13118048 QIWZUQCTQIHTLQ-OCAPTIKFSA-N 297.384 0.369 0 40 CCAB O=C(CN1CCOC1=O)N1CC[C@@H](Oc2ccccn2)C1 238873574 NMGKPFJGYQVCQQ-LLVKDONJSA-N 291.307 0.514 0 40 CCAB COC[C@@]12CCCO[C@H]1CCN(C(=O)c1ncn(C)n1)C2 1565554041 PXWWHVSLVIRATK-FZMZJTMJSA-N 294.355 0.473 0 40 CCAB CNC(=O)C(=O)Nc1cc2c3c(c1)[C@@H](C)C(=O)N3CCC2 101078914 ZXWFJGURLBDFKU-MRVPVSSYSA-N 287.319 0.767 0 40 CCAB CN([C@@H]1CCCN(c2cnccn2)C1)S(=O)(=O)C1CC1 2086889280 AZTZRUPPHPOOAC-LLVKDONJSA-N 296.396 0.869 0 40 CCAB O=C1NCCN1C(=O)NC[C@H](c1ccco1)n1cccn1 575612596 BFIDSMNITCDBEW-SNVBAGLBSA-N 289.295 0.800 0 40 CCAB NC[C@H]1CCN(S(=O)(=O)c2cc(F)ccc2F)C1 50246473 LJPWIPDQEYNDNT-MRVPVSSYSA-N 276.308 0.934 0 40 CCAB N[C@H]1CCN(S(=O)(=O)c2c(F)cccc2F)C1 50242489 FFABKDMSLMHEQZ-ZETCQYMHSA-N 262.281 0.687 0 40 CCAB CN1CCN(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)CC1 102330719 DIVXBSKNWNCRCK-BJDJZHNGSA-N 281.356 0.012 0 40 CCAB CC1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 529808 NCQBWJBALVNKEY-UHFFFAOYSA-N 291.355 0.123 0 40 CCAB CC(C)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 67675 ODCISNAIWBANTL-UHFFFAOYSA-N 291.355 0.680 0 40 CCAB Cc1ccsc1CNC(=O)Cn1cccnc1=O 24696038 CEYNSIBKECBFOK-UHFFFAOYSA-N 263.322 0.930 0 40 CCAB Cc1ccc2nc(CNC[C@]3(O)CNCCOC3)cn2c1 77439225 JYMMMXMRHJNVRT-OAHLLOKOSA-N 290.367 0.083 0 40 CCAB O=C1CSC(=O)N1CCN1C(=O)CSC1=O 1239563 NJVRDLFBTCXKDH-UHFFFAOYSA-N 260.296 0.377 0 40 CCAB Cn1cc(/C=C/C(=O)N2CCN(c3cnccn3)CC2)cn1 25834270 FRZVHQPGIDGFDQ-NSCUHMNNSA-N 298.350 0.572 0 40 CCAB CCNC(=O)NC(=O)CN1CCc2sccc2C1 57442857 FOJGRDSAUBGNJV-UHFFFAOYSA-N 267.354 0.952 0 40 CCAB Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3[C@H]2CCOC2)cn1 107200026 RGGNJOWGKBWTNM-SOUVJXGZSA-N 276.384 0.858 0 40 CCAB C[C@H](OC(=O)c1ccc(Cn2cccn2)cc1)C(N)=O 10820222 LCLDFSKTOMOCHE-JTQLQIEISA-N 273.292 0.962 0 40 CCAB O=C(NCCO)C(=O)NCCc1ccc(Cl)cc1 59506691 KVGQJRYKXRRNGE-UHFFFAOYSA-N 270.716 0.107 0 40 CCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ccncc1 28883655 DLGRINDPTGFUOD-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB COC(=O)C(C)(C)NS(=O)(=O)c1c(C)noc1C 45958562 ZXMGYDUEKWTVRT-UHFFFAOYSA-N 276.314 0.521 0 40 CCAB CN1CCN(S(N)(=O)=O)[C@H](c2ccccc2)C1 36924422 WPMACSYNVGRFNI-NSHDSACASA-N 255.343 0.179 0 40 CCAB in-vitro Cc1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1 100175067 BMZYEQKNCJNHEB-RSUWNVLCSA-N 285.299 0.800 0 40 CCAB CN(C)S(=O)(=O)c1ccc2oc(NN)nc2c1 3278126 BOWZYKHFBLUNRQ-UHFFFAOYSA-N 256.287 0.364 0 40 CCAB O=C(Cn1cccn1)N1CCN(c2nccs2)CC1 48276212 HBIUNTCYDUQKOI-UHFFFAOYSA-N 277.353 0.688 0 40 CCAB CN(C)CCOCCNC(=O)NC[C@@H]1CCCO1 95945721 IZLIMPQLHVXHDE-NSHDSACASA-N 259.350 0.043 0 40 CCAB CN(C)c1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1 62001851 ALUSUZNWQCZZRV-BZUNDVKYSA-N 273.336 0.818 0 40 CCAB biogenic CNC(=O)NC(=O)COc1ncnc2ccccc12 3513627 ZCFQZKLICWWOJA-UHFFFAOYSA-N 260.253 0.464 0 40 CCAB O=C(Cn1nc(-c2ccco2)ccc1=O)N1CCOCC1 38790777 FRHFFUUUXUEJLV-UHFFFAOYSA-N 289.291 0.362 0 40 CCAB CCCn1nccc1C(=O)NCCN1CCOCC1 28242498 JKVGWQVDSZWDKY-UHFFFAOYSA-N 266.345 0.355 0 40 CCAB C[C@@H](C(=O)N1CCC[C@@H](n2cccn2)C1)n1cncn1 65611021 RAMCIIMDRGDLNX-NWDGAFQWSA-N 274.328 0.899 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCCCCO 170387397 BIXCLZPLOHRXBP-RYUDHWBXSA-N 270.373 0.960 0 40 CCAB O=C(/C=C/c1ccco1)NCC(=O)NO[C@H]1CCCCO1 95393530 BKEKJMCUIRPQCT-UZYOAWRESA-N 294.307 0.983 0 40 CCAB CCOC(=O)C1CCN(C(=O)CCC(=O)O)CC1 4691206 ZCKHTUJRMRHLAH-UHFFFAOYSA-N 257.286 0.653 0 40 CCAB COCCNC(=O)CCN1C(=O)COc2ccccc21 4687080 DGRFMZSXAXOOKF-UHFFFAOYSA-N 278.308 0.565 0 40 CCAB CN(CC(=O)O)C(=O)CN(C)C(=O)OC(C)(C)C 66327977 CPKYOLYXEKQWSL-UHFFFAOYSA-N 260.290 0.396 0 40 CCAB CN(CCc1ccccn1)C(=O)CNC(=O)NCC1CC1 67041516 YMQBYUJZISGHFE-UHFFFAOYSA-N 290.367 0.792 0 40 CCAB C[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H]2CCC[C@H]2C1 96462241 WXTVZVKQSYHHBV-BBBLOLIVSA-N 260.359 0.183 0 40 CCAB O=C(C[C@@H]1CNCCO1)N1CCc2ccccc2C1 91299054 YAHSVBSGSOJCLF-CQSZACIVSA-N 260.337 0.950 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2CC(=O)N2CCC2)c1 70040113 PIRBZIZUQJCJLA-ZDUSSCGKSA-N 262.357 0.888 0 40 CCAB CCn1cc(C(=O)N2CC(=O)N[C@H]3CCCC[C@@H]32)cn1 98019269 IKRIYDKROSSNHI-RYUDHWBXSA-N 276.340 0.786 0 40 CCAB CN1CCO[C@@H](CNCC(=O)NCCc2cccs2)C1 69669548 XBXKANZKUPKHQI-LBPRGKRZSA-N 297.424 0.327 0 40 CCAB COCCN1CCN(Cc2nnc(C)o2)C[C@H]1C 69840651 CPQWYZMPBNHUPD-SNVBAGLBSA-N 254.334 0.531 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)NCc2ccccn2)C1 89954655 ARUUAIKUYRCQMW-ZDUSSCGKSA-N 276.340 0.892 0 40 CCAB Cc1nc(CN2CCN(C(=O)c3cccnc3)CC2)no1 76721967 SXASFDFEYQMBTO-UHFFFAOYSA-N 287.323 0.731 0 40 CCAB CN(C)C(=O)CNC(=O)c1ccc(N)cc1Cl 37225153 GOVKKDXOFIKMTQ-UHFFFAOYSA-N 255.705 0.740 0 40 CCAB COCCc1nnc(NC(=O)[C@H]2CCNC2)s1 72356450 WJRSEAOXJYTJQX-ZETCQYMHSA-N 256.331 0.275 0 40 CCAB CCCCS(=O)(=O)NC[C@H](C)N1CCN(C)CC1 78049844 NLINXUQFGYWQBW-LBPRGKRZSA-N 277.434 0.342 0 40 CCAB COCC(=O)N1CCN(C(=O)[C@@H]2CC=CCC2)CC1 49245451 UPAUJJMKEVCAAG-GFCCVEGCSA-N 266.341 0.660 0 40 CCAB O=C(NCC1CC1)[C@@H]1CCC2(CN(c3nncs3)C2)O1 96239493 FDKRNYRXZZWNMY-JTQLQIEISA-N 294.380 0.802 0 40 CCAB Cn1cc(N2C[C@@H]3CN(Cc4cccnc4)C[C@@H]3C2=O)cn1 96245242 VVCOBUNTECUFIO-ZFWWWQNUSA-N 297.362 0.910 0 40 CCAB CNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cnn(C)c1)C2 96038758 XSPUACQPKRVZPK-TZMCWYRMSA-N 278.356 0.147 0 40 CCAB CN1CCCN(S(=O)(=O)c2ccccn2)CC1 96490354 WFIVBQWURNGSHD-UHFFFAOYSA-N 255.343 0.408 0 40 CCAB CCOC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cnn(C)c21 96060102 CYOQITRXLOHKPQ-NSHDSACASA-N 299.396 0.848 0 40 CCAB CN1CCN(C(=O)[C@H]2C[C@@]23C(=O)N(C)c2ccccc23)CC1 96243438 ZQPSFPPUPJAMER-DYVFJYSZSA-N 299.374 0.695 0 40 CCAB CC(C)(C)OC(=O)[C@](N)(Cc1cccnc1)C(=O)O 96125917 OQRZNQUJJOTXFX-ZDUSSCGKSA-N 266.297 0.748 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1CC2(COC2)C1 91693022 SZODLTIQYXCTNC-UHFFFAOYSA-N 257.286 0.847 0 40 CCAB CN1CCN(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)CC1 250397618 RNGKUJHYOQEFMI-RWMBFGLXSA-N 251.374 0.539 0 40 CCAB CNCc1ccc([C@@H]2CN(C(C)=O)C[C@H]2C(N)=O)cc1 257298356 RLIPTMUZSKIVQP-UONOGXRCSA-N 275.352 0.453 0 40 CCAB CO[C@H]1CCN(C(=O)Cc2nonc2C)C[C@@]12CCCO2 257304451 SLRNFFYKFFYCKN-JSGCOSHPSA-N 295.339 0.717 0 40 CCAB NCCC(=O)N1CC[C@H](Cc2ccccc2F)[C@H](O)C1 585276751 DMIPRNZTQGUNRJ-TZMCWYRMSA-N 280.343 0.926 0 40 CCAB CN1C(=O)c2cccn2[C@@H]2CN(C(=O)C3CC(O)C3)C[C@@H]21 585109851 AUDKDUZDJDEGDU-XYJRBWASSA-N 289.335 0.097 0 40 CCAB CCOCC(=O)N1CC(F)(F)C[C@@]2(CCNC2=O)C1 585093280 NEMYPJIDGVFHAP-NSHDSACASA-N 276.283 0.397 0 40 CCAB NC(=O)NCC(=O)Nc1ccc(OCC(F)(F)F)nc1 46679068 ABUZYNJUNNRDCA-UHFFFAOYSA-N 292.217 0.630 0 40 CCAB COc1ccccc1C(=O)N1CC[C@@H](S(C)(=O)=O)C1 96364909 XWTJSYSBQGWRBC-SNVBAGLBSA-N 283.349 0.954 0 40 CCAB O=S(=O)(NCC1(OCCO)CCSCC1)C1CC1 828765499 YDGRMSNWGKBGDI-UHFFFAOYSA-N 295.426 0.343 0 40 CCAB CO[C@@H](C(=O)N1CCOC[C@@H]1C(=O)O)c1ccccc1 88373722 ZGFFKXHHTYMTPD-VXGBXAGGSA-N 279.292 0.686 0 40 CCAB CC1=C[C@H](O)CN2C(=O)O[C@H](/C=C/C=C/[C@H](C)O)[C@H]12 1772591020 BESRALYTNWDJSD-HZJAPZFPSA-N 265.309 0.990 0 40 CCAB CNC(=O)N[C@@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1 5201978 FZDWENCMHWIGKG-SECBINFHSA-N 293.323 0.738 0 40 CCAB C[C@@H]1CC(=O)NN1[C@H](O)c1ccc2c(c1)OCO2 5340432 OYHWMNDJFHVIKP-JMCQJSRRSA-N 250.254 0.532 0 40 CCAB CCN(CC)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COC 12602224 HYJBPZLLTGTCQN-SOUVJXGZSA-N 297.443 0.801 0 40 CCAB biogenic,in-vitro CCCn1c(NCC(C)C)nc2c1c(=O)n(C)c(=O)n2C 23115368 USUDNIZLOYKVNC-UHFFFAOYSA-N 293.371 0.912 0 40 CCAB C[C@@H](NC(=O)c1ccnc(OC2CCOCC2)c1)C(N)=O 244909816 AWSGKFMWTBRYRB-SECBINFHSA-N 293.323 0.243 0 40 CCAB O=C(c1cnco1)N1CC[C@H]2C[C@@]21C(=O)N1CCCC1 2056225175 GCOJHVWFOMGPJZ-HZMBPMFUSA-N 275.308 0.902 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]21 1565541999 VXANFSDIIFESNS-OLZOCXBDSA-N 294.376 0.793 0 40 CCAB CN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1cnn(C)c1 40464671 MRVICDDVVCIDIO-VOTSOKGWSA-N 278.356 0.806 0 40 CCAB Cc1ccccc1OCCN(C)[C@H](C)C(=O)NC(N)=O 40468510 KHTNDVZYVDYZKD-LLVKDONJSA-N 279.340 0.889 0 40 CCAB CNC[C@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 40597863 UJEGOBLJMQMCBJ-LLVKDONJSA-N 286.401 0.647 0 40 CCAB CCC(NCCN1CCCCC1)=C1C(=O)NC(=O)NC1=O 101041047 RQIVWIAFUJMKMN-UHFFFAOYSA-N 294.355 0.092 0 40 CCAB Cc1ccc2c(c1)[C@@](O)([C@@H]1SC(N)=NC1=O)C(=O)N2 101469713 AWUDNRACJYFOBI-PRHODGIISA-N 277.305 0.091 0 40 CCAB CNC(=O)c1cccc(NC(=O)Cn2ccccc2=O)c1 22134463 HOHKOXFHODQSEV-UHFFFAOYSA-N 285.303 0.847 0 40 CCAB COc1ccc(C2CS(=O)(=O)CS(=O)(=O)C2)cc1 162016 IRMPBSLCRHMAKO-UHFFFAOYSA-N 290.362 0.580 0 40 CCAB O=C1c2ccccc2C(=O)N1CCN1CCC[C@H](O)C1 42975591 NZKXLSFKDXKFEF-NSHDSACASA-N 274.320 0.739 0 40 CCAB CCCNC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 106505958 QUHZDLMSNRYUBO-GAIPPQHRSA-N 262.309 0.320 0 40 CCAB O=S(=O)(O)c1cccc(-n2nnnc2S)c1 2583818 KSMAJQIKZPQQAH-UHFFFAOYSA-N 258.284 0.198 0 40 CCAB COC(=O)[C@](O)(NC(=O)OC(C)(C)C)C(F)(F)F 4594501 SHIDZFBWGGFCLD-MRVPVSSYSA-N 273.207 0.935 0 40 CCAB CCNC(=O)CN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C3)CC1 107311243 LWPUWOYPULGLCB-IHRRRGAJSA-N 293.411 0.703 0 40 CCAB NC(=O)CN1CCC(NC(=O)c2cccs2)CC1 58179756 RDYLTCBLBJYMCQ-UHFFFAOYSA-N 267.354 0.428 0 40 CCAB CC(C)(C)NC(=O)Cn1cnc2ncccc2c1=O 58307186 OEMMNXVRJLCCFM-UHFFFAOYSA-N 260.297 0.706 0 40 CCAB CCOC(=O)c1ccoc1CN(C)CC(=O)N(C)C 58354840 XDWYRTRWLBGJRR-UHFFFAOYSA-N 268.313 0.976 0 40 CCAB CCN1CCC[C@H]1CNC(=O)[C@@H](C)n1cncn1 45180046 BIKMOQOVCBNZLF-MNOVXSKESA-N 251.334 0.440 0 40 CCAB COC(=O)C1(C(=O)OC)CN1C(=S)Nc1ccccc1 2293736 VNWVKXPJTMQHLS-UHFFFAOYSA-N 294.332 0.784 0 40 CCAB Cn1nccc1/C=C/C(=O)N1CCCC[C@H]1C(=O)O 36974759 FJLXKTFIUYOHAQ-QRGHLMKCSA-N 263.297 0.899 0 40 CCAB CN1C[C@H](C(=O)NC[C@@H](c2cccs2)N(C)C)CC1=O 46144113 RDZXIPTXUVPKRL-MNOVXSKESA-N 295.408 0.945 0 40 CCAB O=C(O)c1cccc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)c1 37716608 RSHAXVVXZWDUIM-LLVKDONJSA-N 297.332 0.436 0 40 CCAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CO1)C(=O)C2 100004006 RKJOKGHHDGMFPD-LVGBIGNYSA-N 259.327 0.916 0 40 CCAB CCOC(=O)c1cccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c1 4159064 ALTLMMWOJMQLRP-VXGBXAGGSA-N 299.348 0.433 0 40 CCAB COc1ccc(NS(=O)(=O)c2cnc(O)[nH]c2=O)cc1 4270290 DOBWNWFYJTXCED-UHFFFAOYSA-N 297.292 0.285 0 40 CCAB O=C(Nc1nnn[nH]1)C1=NO[C@@H](c2ccccc2)C1 71796047 RNGXRHSRWYUDDR-SECBINFHSA-N 258.241 0.656 0 40 CCAB CC[C@@H]1CN(CCNC(C)=O)CCN1CCOC 70008409 CNNMZBFUANQMSC-CYBMUJFWSA-N 257.378 0.165 0 40 CCAB COCC(=O)N1CC2(C[C@H](COCC3CC3)CCN2C)C1 306128122 GQPUQOBXFYKACV-CQSZACIVSA-N 296.411 0.982 0 40 CCAB Cc1n[nH]c(NCc2ccc3c(c2)OCO3)nc1=O 8856398 DEOXUOWEVXMYCI-UHFFFAOYSA-N 260.253 0.814 0 40 CCAB C[C@H](O)C(=O)N1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 305741703 GGNPBKDXYLXLBN-XUXIUFHCSA-N 264.369 0.724 0 40 CCAB O=C1NC(=O)[C@]2(CCN(C(=O)CCC3CCCC3)C2)N1 72290665 BCMPNTFNKMISTB-CQSZACIVSA-N 279.340 0.767 0 40 CCAB Cc1cc(NC[C@H]2CCc3nncn3C2)n2ncnc2n1 72276420 LBTGRWXHWLVYOE-SNVBAGLBSA-N 284.327 0.699 0 40 CCAB COC[C@@H](O)CN(C)c1ccc(-n2ccc(C)n2)nn1 84247995 SFVKYIMKTNIGFV-NSHDSACASA-N 277.328 0.414 0 40 CCAB CC(=O)N(C)CC(=O)N1Cc2ccccc2[C@H](C(=O)O)C1 87611456 QZLGYYUQSCPCDY-CYBMUJFWSA-N 290.319 0.675 0 40 CCAB C[C@H](N)C(=O)N1CC[C@H](NC(=O)OCc2ccccc2)C1 79412631 LSCKWUPFKRUCGO-AAEUAGOBSA-N 291.351 0.861 0 40 CCAB CNC(=O)C1CCN([C@H](CN)C(F)(F)F)CC1 37169673 UQOZCWMYJDLFFN-MRVPVSSYSA-N 253.268 0.334 0 40 CCAB O=C(O)c1nccnc1C(=O)Nc1ccc(CCO)cc1 32105080 KRRQIUQYVHHXSL-UHFFFAOYSA-N 287.275 0.962 0 40 CCAB CNC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(O)cc1 35327000 VIPZIOFQJLVSGJ-LLVKDONJSA-N 286.295 0.414 0 40 CCAB Cn1c(=O)ccn(Cc2nc(-c3ccccn3)no2)c1=O 78773908 GCGGXTBKMZDTJJ-UHFFFAOYSA-N 285.263 0.040 0 40 CCAB O=C(CSc1ncn[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1 32801505 JJWUZDQIFMUOAG-UHFFFAOYSA-N 290.308 0.705 0 40 CCAB Cc1nccc(N2CCCN(S(=O)(=O)C3CC3)CC2)n1 374572898 XQRWBBUBYLCUEZ-UHFFFAOYSA-N 296.396 0.789 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CN 218510451 CFJNUHLWRHXHON-AXFHLTTASA-N 274.773 0.507 0 40 CCAB O=C(O)Cn1nc(-c2cnccn2)nc1-c1cnccn1 40174389 IAEDQEIGMNNNEP-UHFFFAOYSA-N 283.251 0.277 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1ccc(N(C)C)cc1F 195554102 WQXAHLVBSDSAFF-STQMWFEESA-N 281.331 0.608 0 40 CCAB CS(=O)(=O)C1CCN(C(=O)c2ccncc2)CC1 96098152 UREWBWZOLZLAJW-UHFFFAOYSA-N 268.338 0.731 0 40 CCAB COc1ccc(COC[C@@H](O)CN)c(OC)c1OC 95096268 HPLCAYOPJAQWHF-JTQLQIEISA-N 271.313 0.549 0 40 CCAB COc1ccccc1[C@H](CNC(=O)c1cn(C)nn1)OC 96384799 IIDIYDMENZYTDN-ZDUSSCGKSA-N 290.323 0.941 0 40 CCAB CCN1C(=O)[C@]2(CC[C@@H]3CN(CCOC)C[C@@H]32)N=C1C 96261448 OXZQQQLPXQVZHH-VNHYZAJKSA-N 279.384 0.994 0 40 CCAB COC[C@H](O)CN(C)c1cncc(-n2nc(C)cc2C)n1 96429217 QGSIHUVSJWUPEW-GFCCVEGCSA-N 291.355 0.723 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](CO)[C@H]1c1ccc2c(c1)OCO2 242498431 HDPKGKXOHBVRTA-OASPWFOLSA-N 284.333 0.924 0 40 CCAB O=C(CCN1CCSC1=O)NC[C@@H]1CCCO1 52817472 RJDJGILCRNOZBS-VIFPVBQESA-N 258.343 0.841 0 40 CCAB O=C(Cn1cccnc1=O)N1CCCC[C@H]1c1ccn[nH]1 257322202 WEZXMONUYWXXOC-LBPRGKRZSA-N 287.323 0.720 0 40 CCAB CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1 266052541 HIMBNYXSHQNLGW-UHFFFAOYSA-N 251.290 0.153 0 40 CCAB O=C(O)CN1CC[C@@H](n2cnc3ccsc3c2=O)C1=O 663219743 JXBHFZURRAFNOW-MRVPVSSYSA-N 293.304 0.316 0 40 CCAB Cc1c(Cl)cnn1CC1CN(S(C)(=O)=O)C1 902722436 XOVXIBQDYDYHFT-UHFFFAOYSA-N 263.750 0.736 0 40 CCAB COc1ccnc(N2CCC[C@H](NC(=O)C3CC3)C2)n1 1058097262 VOHHPIKIKJGHAP-NSHDSACASA-N 276.340 0.980 0 40 CCAB Cn1cnn(Cc2nc(-c3ccccc3)no2)c1=O 95442545 CFVXTONFJTVFHW-UHFFFAOYSA-N 257.253 0.680 0 40 CCAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCN(C)C 1576578 WIUZDLFEDFKPBZ-GFCCVEGCSA-N 293.367 0.979 0 40 CCAB Cc1ccnn1CCNC(=O)c1cc(-c2cnn(C)c2)[nH]n1 12146549 DXKXUXOZCVXILU-UHFFFAOYSA-N 299.338 0.745 0 40 CCAB CCOC(=O)N1CCN(Cc2ncnn2C)CC1 157335230 FVBMPHGQOMASJF-UHFFFAOYSA-N 253.306 0.089 0 40 CCAB COc1ccc(CC(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1 1848354774 AYYLMDANCOMRNQ-IIAWOOMASA-N 293.363 0.970 0 40 CCAB Cc1ncnc(N2CCO[C@H](C(=O)N3CCCC3)C2)c1C 1889095440 DPVCWZLAWPOYAV-ZDUSSCGKSA-N 290.367 0.921 0 40 CCAB O=C(NCc1nnc2c(O)nccn12)c1ccncc1 245171678 XPPZLWKVBMXPIP-UHFFFAOYSA-N 270.252 0.155 0 40 CCAB CN1CCCC[C@]2(CN(Cc3ccnn3C)CCO2)C1=O 2037981103 VCBDAGFXJJCAPZ-HNNXBMFYSA-N 292.383 0.633 0 40 CCAB CCc1ccccc1S(=O)(=O)N1CCO[C@@H](C(=O)O)C1 564179218 ZZHOTFMPCHYOSL-LLVKDONJSA-N 299.348 0.723 0 40 CCAB Oc1ccc(N2CCN(c3ncc(F)cn3)CC2)nn1 2086928196 LZKNZPVUPKQCQF-UHFFFAOYSA-N 276.275 0.438 0 40 CCAB C[C@@H]1S[C@@H](C)C(=O)N(CC(=O)NCc2ccco2)C1=O 2710839 BZANQEMCHOYJMG-IUCAKERBSA-N 296.348 0.775 0 40 CCAB CC(=O)N[C@]1(C(F)(F)F)NC(=O)N(C2CCCC2)C1=O 4629003 DKDBTUIKPQYRFB-JTQLQIEISA-N 293.245 0.876 0 40 CCAB CN1C[C@H](C(=O)Nc2ccc3c(c2)OCO3)CC1=O 15081750 UJHOKNCMUGDJCY-MRVPVSSYSA-N 262.265 0.832 0 40 CCAB CN1CCN(C(=O)c2ccc(=O)[nH]n2)[C@@H](c2ccccc2)C1 40473087 GOKQRCDNTDRYDT-CQSZACIVSA-N 298.346 0.899 0 40 CCAB CCNC(=O)CC(=O)Nc1ccccc1C(=O)O 500128 PXKBKZAWZXPPFU-UHFFFAOYSA-N 250.254 0.850 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)CN1CCSC1=O 42513049 UPCAJTXXXIHYHI-VIFPVBQESA-N 268.342 0.557 0 40 CCAB Cn1cnnc1SCC(=O)NC(=O)c1ccccc1 138104 HJWDWMYJJXKUHP-UHFFFAOYSA-N 276.321 0.864 0 40 CCAB COC(=O)CNS(=O)(=O)c1ccc(Cl)nc1 19389893 ZCSMHBVQJYENLD-UHFFFAOYSA-N 264.690 0.186 0 40 CCAB in-vitro CNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O 447476 APZHOCYIWBSTMK-UHFFFAOYSA-N 276.745 0.852 0 40 CCAB Cc1cccc(OCCNC(=O)[C@@H]2C[C@@H](O)CN2)c1 42897741 WTYXLBHURXZMIV-YPMHNXCESA-N 264.325 0.213 0 40 CCAB CCCn1nnc(NC(=S)NC(=O)C(C)C)n1 568957 DEPLEWWECPDRPW-UHFFFAOYSA-N 256.335 0.552 0 40 CCAB NC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(Cl)cc1 106552745 PQNQJUVWNCQEJF-QWRGUYRKSA-N 254.717 0.761 0 40 CCAB CN(C)S(=O)(=O)c1ccc(OCC(=O)O)cc1 4975396 LJBQWBUEQBZWNJ-UHFFFAOYSA-N 259.283 0.400 0 40 CCAB O=C(NCCO)/C(=C/c1ccc[nH]1)NC(=O)c1ccco1 4984127 TVVZQQIKELWOJY-LUAWRHEFSA-N 289.291 0.487 0 40 CCAB COC(=O)N1[C@@H](C)[C@@H]2C=C[C@@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 100284730 QAOKJXBCIUHDPZ-VRGHQRLXSA-N 269.253 0.413 0 40 CCAB CCc1nnc2n1C[C@@H](NC(=O)c1cnccn1)CC2 97198414 PLVYHPQYSBHXRL-VIFPVBQESA-N 272.312 0.375 0 40 CCAB O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cccc2cn[nH]c12 44724139 XXXJJJCAUJSKEN-VIFPVBQESA-N 293.348 0.727 0 40 CCAB CS(=O)(=O)NC[C@H]1CN(c2ccccc2)C(=O)O1 9121792 RXGUDSZKENGOJT-JTQLQIEISA-N 270.310 0.561 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)c2ccsc2)n1 11061249 XMOGZMBAFGNPIT-UHFFFAOYSA-N 279.325 0.938 0 40 CCAB COc1ccc(NC(=O)N[C@@H]2CCCCNC2=O)cn1 45669060 XYTHJKFWPVQOLX-SNVBAGLBSA-N 278.312 0.880 0 40 CCAB CNC(=O)COc1cn(-c2ccccc2)nc1C(=O)O 37010721 RCHAWIPHILOFNP-UHFFFAOYSA-N 275.264 0.695 0 40 CCAB Cc1ccc(C(=O)OCc2nc(N)nc(N)n2)cc1O 10981349 ZCCBMHSGTVPXAY-UHFFFAOYSA-N 275.268 0.407 0 40 CCAB CN(CC(=O)O)C(=O)c1cc(Cl)nnc1Cl 37438602 MHJWJQLRQWMSST-UHFFFAOYSA-N 264.068 0.940 0 40 CCAB in-vitro CN(Cc1cnn(C)c1)C(=O)NC[C@@H]1CCCO1 48262558 BUSJDFISFGOWBU-NSHDSACASA-N 252.318 0.741 0 40 CCAB CNC(=O)C1CCN(c2nnnn2-c2ccccc2)CC1 12795881 AIOFVDFXFLKGQQ-UHFFFAOYSA-N 286.339 0.625 0 40 CCAB O=C(NCc1ccccc1)NC[C@]1(O)CCOC1 178819480 GBKVACUYNGRTPW-CYBMUJFWSA-N 250.298 0.637 0 40 CCAB COC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1 12903550 IIFDRBRPDHBKLJ-UHFFFAOYSA-N 285.321 0.731 0 40 CCAB CC(NCc1ccco1)=C1C(=O)N(C)C(=O)N(C)C1=O 4325522 SOWWZQPGSPPSRD-UHFFFAOYSA-N 277.280 0.694 0 40 CCAB CCc1ccc(-c2nnn(CC(=O)NCCOC)n2)cc1 14158669 XIIHGPWKKUEREY-UHFFFAOYSA-N 289.339 0.665 0 40 CCAB C[C@H](CNC(=O)N1CCN(C2CC2)CC1)N(C)C1CC1 95351230 ZLAYREXAJNUZRQ-GFCCVEGCSA-N 280.416 0.959 0 40 CCAB Cc1[nH]ccc1C(=O)N[C@H]1CC(=O)N(C(C)C)C1=O 81806646 BODXGTFMEPPEFN-JTQLQIEISA-N 263.297 0.589 0 40 CCAB CN1CC(=O)N(C[C@H](O)c2cccc(F)c2)C1=O 69414833 AXOPQIHMNQZVPY-JTQLQIEISA-N 252.245 0.753 0 40 CCAB Cc1cc(NC(=O)CN2CCc3cncnc3C2)n(C)n1 69493438 DOHNXYUPMOZCIP-UHFFFAOYSA-N 286.339 0.515 0 40 CCAB CC[C@H](O)Cn1c(=O)n(CC(=O)O)c2ccccc21 72233531 OQWUYODNWNRNRH-VIFPVBQESA-N 264.281 0.659 0 40 CCAB Cc1cnn(CCNCC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 72253100 GOOJHQZLKWASST-CHWSQXEVSA-N 280.372 0.417 0 40 CCAB CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)c2ccco2)O1 95984358 COBNMCRTNDYDDR-MWLCHTKSSA-N 266.297 0.645 0 40 CCAB CC[C@H]1CN(CCN2CCOCC2)CCN1CC(F)F 95980467 RDZBKOOMGKYOJF-ZDUSSCGKSA-N 291.386 0.980 0 40 CCAB O=C1NC[C@H](C(=O)N[C@@H](c2ccccc2)C2CC2)N1 89825968 VZZIUWFMEGKZHO-NEPJUHHUSA-N 259.309 0.935 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)N[C@@H](C)Cn2cccn2)C1 89904343 CCZCBTDCNAWBDN-AAEUAGOBSA-N 293.371 0.582 0 40 CCAB C[C@H](CNC(=O)c1n[nH]c(=O)[nH]1)Cc1cccs1 76088656 DOLUFCPQYNGIIG-ZETCQYMHSA-N 266.326 0.768 0 40 CCAB C[C@H](C(=O)NC[C@@H](c1ccco1)N(C)C)n1cncn1 42476220 XHVZOMPYKLYILZ-MNOVXSKESA-N 277.328 0.851 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CN)CO 218435465 CWZBZKGEOPPSMZ-IJLUTSLNSA-N 273.329 0.274 0 40 CCAB O=C1O[C@@H]2C[C@H]1N(C(=O)Cn1cnc3ccccc31)C2 75162198 XEAMJJQQGNHNNQ-BXKDBHETSA-N 271.276 0.563 0 40 CCAB CC(C)NCc1nn(C)c2c1CS(=O)(=O)CC2 72209753 KPNMVDPHLZGAKI-UHFFFAOYSA-N 257.359 0.389 0 40 CCAB CCOC(=O)[C@@H]1CC(c2cnc(N(C)C)nc2)=NO1 226079978 YQHPUAIAMRHPSA-JTQLQIEISA-N 264.285 0.599 0 40 CCAB Cc1c(CNC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cnn1C 226213684 HZCZMVYQRJVNPI-XRRVDJEJSA-N 289.335 0.868 0 40 CCAB CS(=O)(=O)N1CCC2(CCN(c3ncccn3)C2)CC1 96046610 VGTGAQGVKZLWMK-UHFFFAOYSA-N 296.396 0.729 0 40 CCAB O=c1[nH]cccc1S(=O)(=O)N1CCSCC1 96511718 XTGJBBVKPNQOLK-UHFFFAOYSA-N 260.340 0.112 0 40 CCAB CC[C@H](NS(=O)(=O)c1ccc(N)cc1)C(=O)O 95116931 NNXYSPBNGPWHPT-VIFPVBQESA-N 258.299 0.410 0 40 CCAB O[C@]12CCNC[C@H]1CN(c1cc(C3CC3)ncn1)CC2 92028340 IXYKSLILDRRADF-WFASDCNBSA-N 274.368 0.905 0 40 CCAB Cc1ccc(CC(=O)Nc2cn(C)c(=O)n(C)c2=O)cc1 96418366 SAAWXJAKFOBDDU-UHFFFAOYSA-N 287.319 0.574 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)c2ccc(C)n(C)c2=O)[C@H]1O 257326724 WYJGJZVLPOROAW-JHJVBQTASA-N 294.351 0.352 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)CCN2CCCC2)[C@H]1O 257255508 KHTRCTCSLJJJTM-UMVBOHGHSA-N 284.400 0.907 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)CN2CCCCC2)[C@H]1O 257276286 NTCLGRYZDGOCCE-YRGRVCCFSA-N 270.373 0.517 0 40 CCAB Cc1nnsc1C(=O)NCC1(N2CCOCC2)CCC1 1776008910 BETNUOZWVGFHGH-UHFFFAOYSA-N 296.396 0.831 0 40 CCAB CN(Cc1nc[nH]n1)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 80524178 SLKPEKXRBKQSEW-JTQLQIEISA-N 291.355 0.554 0 40 CCAB COCCNC(=O)[C@H](C)N(C)Cc1cc(C)on1 95430154 FCIRSYGRSUBYLO-JTQLQIEISA-N 255.318 0.566 0 40 CCAB O=C(O)c1cccc(CN2CCN(CCO)CC2)c1 19201149 VRLYFZXGDZTRKP-UHFFFAOYSA-N 264.325 0.495 0 40 CCAB Cc1nn(C)c(C)c1OCCCN1C(=O)CNC1=O 153383645 KCGHNRPZFOKHRK-UHFFFAOYSA-N 266.301 0.358 0 40 CCAB COCCCNC(=O)NCc1nc(-c2cc(C)on2)no1 238917595 SRKXWPJHKGJFSX-UHFFFAOYSA-N 295.299 0.869 0 40 CCAB COc1ccc([C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)N2C)cc1OC 14929190 WCNPJVPXLWJQIR-ULTHFGNCSA-N 267.325 0.801 0 40 CCAB biogenic CC(C)c1nccc(N2C[C@H]3C(=O)NC(=O)[C@@H]3C2)n1 1888890152 AOWZPYGMDAZKFW-RKDXNWHRSA-N 260.297 0.309 0 40 CCAB CN1CCCC[C@]2(CN(C(=O)c3cocn3)CCO2)C1=O 2037984372 YRVDQYMSPGGBBF-AWEZNQCLSA-N 293.323 0.528 0 40 CCAB CNC(=O)c1ccc(CN[C@@H]2CCCS(=O)(=O)C2)cc1 69135296 WCNDEGLBDSIDTA-CYBMUJFWSA-N 296.392 0.713 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)c3csnn3)C[C@H]21 1565548991 KUUNQZPKISSVCF-GHMZBOCLSA-N 282.369 0.472 0 40 CCAB O=C(N1C[C@H]2COC[C@@H](C1)N2CC1CC1)C1(F)CC1 1565546594 ANGOGADMILFCRB-TXEJJXNPSA-N 268.332 0.810 0 40 CCAB CCOC(=O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13 100165248 DNPZPPHKBCNQCS-YHMRHEDISA-N 279.292 0.078 0 40 CCAB O=C(NC[C@@]1(OCCO)CCOC1)[C@@H]1CC=CCC1 617716911 ZDAFLBMQABALQY-OCCSQVGLSA-N 269.341 0.627 0 40 CCAB Cc1cc(C(=O)NCCCN(C)S(C)(=O)=O)c(C)o1 40089390 DMJBSIDSSWZJMY-UHFFFAOYSA-N 288.369 0.908 0 40 CCAB CCNC(=O)NC(=O)[C@@H](C)Nc1ccc(OC)nc1 20369513 COTPQVAQNCGCDA-MRVPVSSYSA-N 266.301 0.736 0 40 CCAB CONC(=O)c1nn(-c2ccccc2F)c(C)cc1=O 40476704 QRCZWBDDFCSWDX-UHFFFAOYSA-N 277.255 0.971 0 40 CCAB CC(C)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)[C@H](C)O 113464 BWQSLRZZOVFVHJ-PWNZVWSESA-N 285.384 0.782 0 40 CCAB biogenic CN1CC(=O)N(C[C@H](O)c2ccccc2F)C1=O 32808995 INOCUCNTTVGJSS-JTQLQIEISA-N 252.245 0.753 0 40 CCAB CN1N=C(C(=O)NC[C@@H]2Cc3ccccc3O2)CCC1=O 33117006 FSCBXRMEAAOPRB-NSHDSACASA-N 287.319 0.715 0 40 CCAB O=C1N=C(Nc2ccccc2)SC1(CO)CO 187997 TYGQTSVOROYVOV-UHFFFAOYSA-N 252.295 0.451 0 40 CCAB CCOC(=O)CCN(C(=O)[C@@H]1COCCO1)C1CC1 84793429 SFZHSYHOJBFPIS-NSHDSACASA-N 271.313 0.346 0 40 CCAB CCCCS(=O)(=O)NC[C@@](C)(O)CN(C)C 84746779 QQWNTFLWXJDIJS-SNVBAGLBSA-N 252.380 0.019 0 40 CCAB CCCN(CCO)CC(=O)N[C@@H](C(=O)OC)[C@H](C)CC 106819408 NTBXNJVQSDTMML-DGCLKSJQSA-N 288.388 0.395 0 40 CCAB CC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2[C@H](O)CO)O1 4829161 UISOMPJTKIBFPF-KATARQTJSA-N 262.302 0.011 0 40 CCAB COC[C@H](O)CN(C)C(=O)[C@H](C)N1[C@@H](C)CC[C@@H]1C 108139640 CCPPLUNRWCBKGL-ZDEQEGDKSA-N 272.389 0.713 0 40 CCAB Cc1ccc([C@@H](C)NC(=O)CN2CCNC(=O)C2)cc1C 57383081 XAJQOQIDHBJAAT-CYBMUJFWSA-N 289.379 0.912 0 40 CCAB O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)c1ccccn1 58268334 ROZUEPKSVFPYDU-VXGBXAGGSA-N 261.325 0.675 0 40 CCAB C[C@H]1CN(C[C@@H]2CCCN2CC(N)=O)C[C@@H](C)O1 58407760 OZYSVDNFXMKBOT-TUAOUCFPSA-N 255.362 0.045 0 40 CCAB Cn1c(=O)c2c(S)nc(C(C)(C)C)nc2n(C)c1=O 3278037 NXKJFKZBSPLWDD-UHFFFAOYSA-N 280.353 0.613 0 40 CCAB Cn1c(=O)cc(O)c2cccc(OC[C@@H](O)C(C)(C)O)c21 100762659 SIUJYZAVXLAJJO-GFCCVEGCSA-N 293.319 0.755 0 40 CCAB biogenic O=C(NCCO)c1nc(-c2ccc3[nH]ccc3c2)no1 12389475 HWBAEOSHVHTXDU-UHFFFAOYSA-N 272.264 0.940 0 40 CCAB O=C(C1CC1)N1CCN(c2ncnc3[nH]cnc23)CC1 12323455 UGWKKIBCTTYZAU-UHFFFAOYSA-N 272.312 0.412 0 40 CCAB CNC(=O)c1cc2c(=O)n3ccccc3nc2n1C 2917001 YYTJMFLKEZKNFT-UHFFFAOYSA-N 256.265 0.546 0 40 CCAB CC(=O)N1CCN(C(=O)C2CCC(CN)CC2)CC1 55145735 FZSKQPZCCXYQNX-UHFFFAOYSA-N 267.373 0.442 0 40 CCAB CCc1ccc(OC[C@H](O)CN2CCNC(=O)C2)cc1 48331934 AYBPGPMNGBRYKW-CYBMUJFWSA-N 278.352 0.421 0 40 CCAB COCCCNC(=O)Cn1cnc2ccccc2c1=O 3413868 KQWIPZDREMWQDK-UHFFFAOYSA-N 275.308 0.549 0 40 CCAB CS(=O)(=O)N1C[C@@H](C(=O)NC2CC2)Oc2ccccc21 20107761 HNTRDPYHMIZOGA-LBPRGKRZSA-N 296.348 0.492 0 40 CCAB CC(C)CCN1CCN(C(=O)c2cn[nH]n2)CC1 65502895 WJFGGARMYYQOST-UHFFFAOYSA-N 251.334 0.609 0 40 CCAB O=C1N[C@H](c2c[nH]nc2-c2cccs2)N2CCOC[C@H]12 93885119 WLBZEZIVVUEKHD-SKDRFNHKSA-N 290.348 0.967 0 40 CCAB CCCCCNC(=O)C1CCN(S(C)(=O)=O)CC1 6596785 BOMYIECXVFCQPZ-UHFFFAOYSA-N 276.402 0.964 0 40 CCAB CCCCOC(=O)[C@@H](C)OC(=O)CN1C(=O)CCC1=O 71922240 WMBNISDNBXBSPH-SECBINFHSA-N 285.296 0.410 0 40 CCAB CC(=O)NC1=C(Cl)C(=O)O[C@@H]1NC(=O)c1ccccc1 8775311 KGCPMORNKDIPJX-LBPRGKRZSA-N 294.694 0.886 0 40 CCAB COC(=O)c1ncn(CC[S@](=O)c2ccccc2)n1 72280964 PNOYPMINZDBTBL-LJQANCHMSA-N 279.321 0.873 0 40 CCAB Cc1noc(-c2ccnc(NCCc3n[nH]c(=O)[nH]3)c2)n1 84286853 BUSVYIXSYSHMFO-UHFFFAOYSA-N 287.283 0.506 0 40 CCAB COCCNC(=O)C(=O)NC[C@@H](C)c1ccccc1 408708270 XBHFGRWRYNNRKJ-LLVKDONJSA-N 264.325 0.669 0 40 CCAB COc1ccc([C@@H]2N[C@@H](C(=O)O)C[C@H]3NC=N[C@H]23)cc1 70503688 DDBKZVFOZINLEB-NDBYEHHHSA-N 275.308 0.552 0 40 CCAB CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)CCN1CCOCC1)C2 217392021 JBICFMQWCKPGRR-BTTYYORXSA-N 282.384 0.877 0 40 CCAB O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCNC1=O 36357741 TVHOMAXFBFZABK-UHFFFAOYSA-N 290.254 0.087 0 40 CCAB O=C(c1cn[nH]n1)N1CCC[C@@H](c2nnc3ccccn23)C1 72153300 SMLZUCVUPLYJLB-SNVBAGLBSA-N 297.322 0.867 0 40 CCAB NNc1c(Cl)cncc1S(=O)(=O)N1CCCC1 72210758 PDMDIMVJRZSRJV-UHFFFAOYSA-N 276.749 0.805 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)CN2CCCC2)C1 48362070 NZSLRERYLUXNDE-GFCCVEGCSA-N 268.357 0.884 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CN 83318339 JMOMHGOKJCMSLB-UWVGGRQHSA-N 271.361 0.897 0 40 CCAB CNc1ccccc1C(=O)N1CCN(CCO)[C@@H](C)C1 331351920 OKTYJJSQUQFBJY-LBPRGKRZSA-N 277.368 0.867 0 40 CCAB COCC(=O)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21 96058168 WQZKGRAIRBTWMK-XUJVJEKNSA-N 292.335 0.865 0 40 CCAB O=C(O)[C@@H]1CCN(c2cc(C3CC3)nc3ncnn23)C1 96515952 GIIVOGFKJYMOTP-SECBINFHSA-N 273.296 0.913 0 40 CCAB CS(=O)(=O)[C@@H](CO)[C@@H](O)c1cccc(Cl)c1 96521769 LOUMIOJPEHRLBH-UWVGGRQHSA-N 264.730 0.779 0 40 CCAB CN1CCC(NC(=O)Nc2nc3ccccn3n2)CC1 96004074 HGNFFIQRHKKREA-UHFFFAOYSA-N 274.328 0.945 0 40 CCAB COc1ccnc(N[C@@H](Cc2ccccc2)C(N)=O)n1 96484861 MJVVAIBHQVNLJV-NSHDSACASA-N 272.308 0.994 0 40 CCAB CO[C@H]1CCOC2(C1)CN(C(=O)c1ccncn1)C2 247915759 BHRKSRBWTNXAMG-JTQLQIEISA-N 263.297 0.497 0 40 CCAB CCn1ncc(CNCCCN2CCOCC2)c1F 256050804 GOYAIXJJQPSTTK-UHFFFAOYSA-N 270.352 0.854 0 40 CCAB CCn1ncc(CNCCN2CCOCC2)c1F 256054186 VGLVAEBRBDXYLL-UHFFFAOYSA-N 256.325 0.464 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)ncn2)CC1 257253810 KAJMMRWESCBPDB-LLVKDONJSA-N 276.340 0.767 0 40 CCAB COC[C@@H]1CCCN(C(=O)COCc2ccnn2C)C1 284381424 PIWAMLZPRHHAJT-GFCCVEGCSA-N 281.356 0.822 0 40 CCAB CNC(=O)C[C@@H]1CN(Cc2ncccc2F)C[C@@H]1OC 585276749 IJYOZFUMHRBYNK-MFKMUULPSA-N 281.331 0.804 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccnc(C)c1 585278801 VLOVTXFEJICFLQ-OAHLLOKOSA-N 291.351 0.887 0 40 CCAB O=C(c1ncccc1F)N1C[C@@H](O)[C@H](N2CCCC2)C1 1776001564 GRAIWIFKAAKYQO-VXGBXAGGSA-N 279.315 0.502 0 40 CCAB CNC(=O)CN1CCN(C(=O)Nc2ccc(C)s2)CC1 79017627 SSFZOUXKUYNGMR-UHFFFAOYSA-N 296.396 0.952 0 40 CCAB CCNc1nc(Cl)nc(NCCN2CCOCC2)n1 20076559 IEDUNXFGIJDVMM-UHFFFAOYSA-N 286.767 0.701 0 40 CCAB COCCNC(=O)Nc1cnn([C@H]2CCOC2)c1 96123231 UZCLZOPISUZAJK-JTQLQIEISA-N 254.290 0.612 0 40 CCAB Cn1c(=O)n(C)c2cc(NC(=O)[C@@H]3CCCO3)ccc21 58414520 KNGBYXVIHCCDJR-LBPRGKRZSA-N 275.308 0.995 0 40 CCAB Cc1c(C(=O)N2CC[C@@H](O)C2)sc2nc[nH]c(=O)c12 61705449 STSPEASZVFTRLK-SSDOTTSWSA-N 279.321 0.500 0 40 CCAB CC(C)(C)[C@H]1CNC(=O)[C@H]1C(=O)Nc1ncccn1 585149903 YYHJNRNVWCEIQX-IUCAKERBSA-N 262.313 0.823 0 40 CCAB CN(C)C(=O)N1CCC(CNC(=O)C2CCOCC2)CC1 390829975 HWIISARDMMTGIW-UHFFFAOYSA-N 297.399 0.923 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(C)c1O 4923133 HKQGDQIILVHHLE-MRVPVSSYSA-N 280.280 0.702 0 40 CCAB Cc1cncc(N2CCN(c3nccc(N(C)C)n3)CC2)n1 1889078133 PMCRIYLLWHFBIB-UHFFFAOYSA-N 299.382 0.968 0 40 CCAB CCOCC(=O)N[C@@H]1CCc2onc(CO)c2C1 2055731557 DSDOEROQPYLPFK-MRVPVSSYSA-N 254.286 0.177 0 40 CCAB CN(C)C(=O)c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2 2055713559 FYBZBABHCAQLFE-LLVKDONJSA-N 290.367 0.770 0 40 CCAB CN(Cc1ccccc1)S(=O)(=O)c1[nH]ncc1C(=O)O 37731716 FODMBEAWGQYXAM-UHFFFAOYSA-N 295.320 0.929 0 40 CCAB Cc1cc(=O)n2nc(CC(=O)NCc3ccco3)nc2[nH]1 9183836 NNTGFHKCGDWNSC-UHFFFAOYSA-N 287.279 0.178 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)c3ccncc3F)C[C@@H]21 108526483 FTCHCWGWZKKLTP-STQMWFEESA-N 279.315 0.766 0 40 CCAB C[C@H](CCc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1O 40288551 FBJYIKUTEXSHKY-XBFCOCLRSA-N 283.393 0.755 0 40 CCAB O=C(O)/C=C/C(=O)Nc1ccc(C(=O)O)c(O)c1 73234 ZTKZRWROSKMXNU-ONEGZZNKSA-N 251.194 0.670 0 40 CCAB COC(=O)C1=NO[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 100639120 UNDOQJAZRSVHNE-GXSJLCMTSA-N 288.259 0.412 0 40 CCAB CCCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O 369889 JBLUVYUFRYETBM-UHFFFAOYSA-N 266.326 0.412 0 40 CCAB C[C@@H](N(C)Cc1cc(=O)n(C)c(=O)n1C)C(C)(C)C 32804080 LDBULCIVTPSSMQ-SNVBAGLBSA-N 267.373 0.950 0 40 CCAB CC(C)NC(=O)c1nn(-c2ccccc2)nc1CO 21783286 AJJVUTCWCYPZQZ-UHFFFAOYSA-N 260.297 0.898 0 40 CCAB COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1 402718 YKJYKKNCCRKFSL-BFHYXJOUSA-N 265.309 0.502 0 40 CCAB biogenic,in-vitro CC(=O)N(C)CC(=O)NCc1nncn1-c1ccccc1 42496437 PLCGYAWJRQPAEJ-UHFFFAOYSA-N 287.323 0.362 0 40 CCAB Nc1nnc2c(Nc3ccccc3)nc3nonc3n12 370380 QROHCPHMYYKMCT-UHFFFAOYSA-N 268.240 0.986 0 40 CCAB Cn1c(Cc2ccccc2)nnc1SCC(N)=O 422883 BJMSITBYLXLLQN-UHFFFAOYSA-N 262.338 0.983 0 40 CCAB Cc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)c(C)c1 570488 PZFZUTGKFPOSFF-UHFFFAOYSA-N 290.352 0.954 0 40 CCAB c1csc(N2CCN(c3ccc4nnnn4n3)CC2)n1 24903576 DMEMLQUBIQCSDQ-UHFFFAOYSA-N 288.340 0.302 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 34868186 VDJNBWVZPQHBNV-FRRDWIJNSA-N 280.368 0.740 0 40 CCAB COc1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)cc1 44457146 BEQALHZKCWFOCT-SNVBAGLBSA-N 283.349 0.860 0 40 CCAB C[C@H](NC1=CS(=O)(=O)c2ccccc21)C(=O)O 100758289 CACKTIFCEGFVLH-ZETCQYMHSA-N 253.279 0.835 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)CC2CCCC2)[C@@H]2CCO[C@H]12 108525383 YVLZKFYOUCJTQO-OUCADQQQSA-N 280.368 0.929 0 40 CCAB NC(=O)c1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1 12880934 DTVJJNBCZLUAQA-SECBINFHSA-N 282.321 0.159 0 40 CCAB Cc1cccc(NC(=O)[C@@H](C)N2CCNC(=O)C2)c1 3441064 GGLHZNNRUFNTDO-LLVKDONJSA-N 261.325 0.754 0 40 CCAB Cn1nnnc1SCc1cc(=O)n2ccsc2n1 3513097 SHWYCVCMULJOPG-UHFFFAOYSA-N 280.338 0.572 0 40 CCAB CCCCNC(=O)COC(=O)c1cnc(C)cn1 3575750 SAAYKXYYVKUBBI-UHFFFAOYSA-N 251.286 0.858 0 40 CCAB CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12974995 NVNNNQIRDFMOGX-CQSZACIVSA-N 290.319 0.517 0 40 CCAB C[C@]1(C(=O)NC[C@@H]2CCCO2)Oc2cccnc2NC1=O 4051075 MQYAZXSQVIIFKA-LKFCYVNXSA-N 291.307 0.466 0 40 CCAB CCCNS(=O)(=O)c1ccc(OCC(=O)O)cc1 4778006 YWUQIQMMZKOXHI-UHFFFAOYSA-N 273.310 0.838 0 40 CCAB COCCNC(=O)N1CCCC[C@@H](N2CCN(C)CC2)C1 93886193 URAXJYKFAQWVQJ-CQSZACIVSA-N 298.431 0.444 0 40 CCAB C[C@@H](SCc1n[nH]c(=O)[nH]1)C(=O)Nc1nccs1 6732284 DJYKBLQGIVWHJN-RXMQYKEDSA-N 285.354 0.815 0 40 CCAB CN(C)C(=O)[C@@H](Cc1ccccc1)NS(C)(=O)=O 67404746 NEUKIUNQFDCJJR-LLVKDONJSA-N 270.354 0.235 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2C)CC1 71881981 GYFMILMYWKYQQB-XQQFMLRXSA-N 270.373 0.184 0 40 CCAB CC(C)N1C[C@H](C(=O)Nc2ccccc2C(N)=O)CC1=O 8273153 MVLDBVXMTMXBFY-SNVBAGLBSA-N 289.335 0.981 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2cnn(C(C)(C)C)c2)CC1 70040894 SZMOHHAYURAFSL-GFCCVEGCSA-N 294.399 0.777 0 40 CCAB Cc1cc(NC(=O)CCN2CCN(C[C@H](C)O)CC2)no1 69842380 KVCXNRSTKTZIEC-NSHDSACASA-N 296.371 0.310 0 40 CCAB c1nc2n(n1)C[C@@H](NCc1noc(C3CC3)n1)CC2 69846431 HDRHPYSXFUXNII-VIFPVBQESA-N 260.301 0.643 0 40 CCAB COc1ccnc(Sc2nnnn2C2CC2)n1 8945152 AYEWYVSFEYVUAN-UHFFFAOYSA-N 250.287 0.958 0 40 CCAB COCCO[C@@H](C)C(=O)N1CCC[C@@H](n2cncn2)C1 72284781 FJCVLSZVMPTNPG-NWDGAFQWSA-N 282.344 0.493 0 40 CCAB CC(C)CNC(=O)NC(=O)[C@@H](C)NC1CCN(C)CC1 72299675 PJQLQNMGHAVOLE-LLVKDONJSA-N 284.404 0.541 0 40 CCAB O=C(NCCn1ccnc1)c1cc2c([nH]c1=O)CCC2 84613330 NBHDETMNGRKTMI-UHFFFAOYSA-N 272.308 0.490 0 40 CCAB CC(C)[C@H](CNC(=O)N[C@@H](C)c1nncn1C)N(C)C 89791352 FLHFVFGLLOSFSC-QWRGUYRKSA-N 282.392 0.762 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H](C)S1 89937116 INDOHPFSEGTNTD-RKDXNWHRSA-N 275.399 0.935 0 40 CCAB C[C@@H]1CN(Cn2nc3n(c2=O)CCCCC3)C[C@@H](C)O1 21958849 ZNSYYDGUOQWBKX-VXGBXAGGSA-N 280.372 0.838 0 40 CCAB OCCn1nc(Br)nc1Br 178653787 PLPVWIVUAGAMLV-UHFFFAOYSA-N 270.912 0.795 0 40 CCAB Cc1nnc2ccc(N3CCC[C@H](C(=O)O)C3)nn12 31775897 GRTBPGGXPZZXHO-VIFPVBQESA-N 261.285 0.734 0 40 CCAB c1cnc(N2CC[C@@H]3[C@@H]2CCN3[C@H]2CCOC2)nc1 306142284 WVLJIJSCPTYVOE-XQQFMLRXSA-N 260.341 0.919 0 40 CCAB Cc1nn(C[C@H]2N[C@H](C(=O)O)CS2)c(C)c1C 34926136 UAUAVBQOKJUJJL-UWVGGRQHSA-N 255.343 0.924 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 218452318 WGRIMUKRCFFNPB-YNEHKIRRSA-N 269.366 0.449 0 40 CCAB Cc1nn(CCNC(=O)C2CNC2)c(C)c1Cl 72344627 IRVBQLCDWIJTCW-UHFFFAOYSA-N 256.737 0.489 0 40 CCAB Cc1noc(CNS(=O)(=O)c2ccc(N)cc2)n1 40347283 CNSAMTSDXGGFLW-UHFFFAOYSA-N 268.298 0.439 0 40 CCAB Cc1noc(CNC(=O)[C@@H]2COc3ccccc3O2)n1 44454813 WVUXTHBWFMCOCE-NSHDSACASA-N 275.264 0.834 0 40 CCAB CCOC(=O)[C@H]1CN(c2cccc(Cl)c2)C(=O)C(=O)N1 225794633 ANVPGWJQXRRFSR-SNVBAGLBSA-N 296.710 0.735 0 40 CCAB O=S(=O)(NCCOCCO)c1ccccc1F 40805580 BVANQSNQVAPLOF-UHFFFAOYSA-N 263.290 0.113 0 40 CCAB O=C(O)CCNC(=O)Cn1nc2c(cc1=O)CCCCC2 49545102 PVVRVAKVWHAIEJ-UHFFFAOYSA-N 293.323 0.103 0 40 CCAB COC(=O)c1cc(Cn2ncn(C)c2=O)oc1C 96492849 NKXJIQXMBPRGPK-UHFFFAOYSA-N 251.242 0.318 0 40 CCAB CN1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21 96064387 QHIWWBSLLPCYQB-RDBSUJKOSA-N 299.382 0.667 0 40 CCAB O=C1COC2(CCN(C(=O)c3ccsc3)CC2)CN1 96062128 JRQXFQVNDMEZFE-UHFFFAOYSA-N 280.349 0.869 0 40 CCAB COC1(CC(=O)N2CCO[C@@H](C(=O)O)C2)CCC1 234579837 QXTSPZDWWDPHCJ-SECBINFHSA-N 257.286 0.258 0 40 CCAB COc1ncncc1NC(=O)N[C@@H]1CCNC1(C)C 333086057 BPZAATFUCXZHDD-SECBINFHSA-N 265.317 0.747 0 40 CCAB CCOC(=O)[C@@](C)(NC(=O)Cn1cccn1)C(C)C 96412236 IFNDETWXDXPKRN-ZDUSSCGKSA-N 267.329 0.977 0 40 CCAB CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc(F)ccc1F 257302632 SDQKNNURNPQRNJ-PWSUYJOCSA-N 297.305 0.371 0 40 CCAB CC(=O)NC[C@]1(O)CCN(C(=O)CC2CCCC2)C[C@H]1O 257295891 RAHULUBXIBUDLZ-UKRRQHHQSA-N 298.383 0.027 0 40 CCAB NC(=O)C[C@@H]1CCCN(c2ccnc(C(=O)O)c2)C1 650765423 NRYFSPWABPFWCY-VIFPVBQESA-N 263.297 0.872 0 40 CCAB OC[C@@H]1CCn2nccc2CN1CC1=CCCOC1 585098095 UDGWDHUJLVSYCJ-AWEZNQCLSA-N 263.341 0.796 0 40 CCAB Cn1nc(C2CN(c3cnccn3)C2)c2nccnc21 72380971 FZGRJCRMSFHGAJ-UHFFFAOYSA-N 267.296 0.757 0 40 CCAB Cc1cc(C)n(C[C@H](C)CNC(=O)[C@@H]2CCC(=O)N2)n1 48285663 ADUYFRJCTUUTLA-SKDRFNHKSA-N 278.356 0.531 0 40 CCAB CCNC(=O)NC1(C(=O)N2CCO[C@@H](C)C2)CCCC1 48965145 UVOSQBXGAYCSAN-NSHDSACASA-N 283.372 0.866 0 40 CCAB Cc1ccc([C@H](O)CN2CCN(CCO)CC2)cc1C 57575782 DIBXGVJRSFTMTL-MRXNPFEDSA-N 278.396 0.947 0 40 CCAB CSCC[C@@](C)(O)CNC(=O)C(=O)Nc1ccon1 75157599 XOQVWCTUEGARJV-LLVKDONJSA-N 287.341 0.233 0 40 CCAB CN1C[C@H]2CN(C(=O)NC3CCOCC3)C[C@@H]2C1 585383036 YTJSRRMQYBLRMI-QWRGUYRKSA-N 253.346 0.368 0 40 CCAB CN1CCO[C@@H](C(=O)N(C)Cc2cccc(O)c2)C1 85508370 VGVHKKSQRKRGTI-CYBMUJFWSA-N 264.325 0.681 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C[C@@H]2O 585669983 MDYLMEPXLDRAEW-JTQLQIEISA-N 284.356 0.885 0 40 CCAB O=C(Nc1nc2c(s1)CNCC2)[C@@H]1CCCO1 19681346 CYEFEKXQAISLCT-QMMMGPOBSA-N 253.327 0.906 0 40 CCAB CNC(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 19946632 KKCRLKHAWHFJAI-UHFFFAOYSA-N 270.354 0.815 0 40 CCAB Cc1nn(CC(N)=O)c(=O)c2cc3sccc3n12 12114191 RWFHNRPHJLVMBR-UHFFFAOYSA-N 262.294 0.504 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)NC[C@H]1CCCO1 22620904 VFNJQNKYGMMMDZ-LLVKDONJSA-N 251.330 0.875 0 40 CCAB C[C@H]1CN(CCn2nc3ccccn3c2=O)C[C@@H](C)O1 32777962 MIZSNFZUYBRNCE-TXEJJXNPSA-N 276.340 0.605 0 40 CCAB NCCCC(=O)N1CCN(c2ccc(O)cc2)CC1 37797741 IULDANAEFWHPJW-UHFFFAOYSA-N 263.341 0.780 0 40 CCAB N[C@](CCCP(=O)(O)O)(Cc1ccccc1)C(=O)O 2139831 INNSNCKMMLGBAD-GFCCVEGCSA-N 287.252 0.969 0 40 CCAB biogenic Cc1cccc(CC(=O)N2CC(N3C(=O)[C@H]4C[C@@H]4C3=O)C2)c1 585386373 ACRPKYJWLBPQKK-KBPBESRZSA-N 298.342 0.753 0 40 CCAB C[C@@H]1CCc2c(sc3nnn(CC(N)=O)c(=O)c23)C1 148751 MOZCWSNMRFYTQZ-ZCFIWIBFSA-N 278.337 0.463 0 40 CCAB O=C(NCCCN1CCc2ccccc21)[C@H]1C[C@H](O)CN1 40831579 TXUUXWQWFCKEME-UONOGXRCSA-N 289.379 0.278 0 40 CCAB CC(=O)Nc1nc(C(=O)NC[C@@H]2CCOC2)cs1 41366415 DISBMPGJBMYASN-QMMMGPOBSA-N 269.326 0.868 0 40 CCAB Cc1cc(C)n2nc(C(=O)NC[C@@H]3CCOC3)nc2n1 41374920 YEXNUMVJQPMIPD-JTQLQIEISA-N 275.312 0.507 0 40 CCAB COCC(=O)N1CCN(CCC(=O)OC(C)(C)C)CC1 52934470 AYGOIVMJGKEVHX-UHFFFAOYSA-N 286.372 0.509 0 40 CCAB Cn1c(=O)c2c(-c3ccccc3)n(CCO)cc2n(C)c1=O 543568 TTYPOZYUBKXWCZ-UHFFFAOYSA-N 299.330 0.698 0 40 CCAB CC(=O)c1c(C)[nH]c(C(=O)NCCN2CCOCC2)c1C 23710865 ONDFUZHETDSOLO-UHFFFAOYSA-N 293.367 0.896 0 40 CCAB C[C@H]1CC(=O)N=C(SC(=O)c2cnccn2)N1 6795608 ZXCGSVQDKKYMJC-LURJTMIESA-N 250.283 0.614 0 40 CCAB CCOCCCNC(=O)C(=O)NCCc1ccccc1 6957660 HJUANKGEHHKBIE-UHFFFAOYSA-N 278.352 0.888 0 40 CCAB CNC(=S)NNC(=S)Nc1ccc(OC)cc1 7528387 MBUNLMYVGKYFEQ-UHFFFAOYSA-N 270.383 0.991 0 40 CCAB Cc1nnc(O)c2c1[C@@H](c1cccc(O)c1)n1nnnc1N2 10298582 AUTXRTSZZIECSA-LLVKDONJSA-N 297.278 0.877 0 40 CCAB CC(=O)N[C@H](C(=O)N[C@H](C)[C@@H]1CCCO1)C(C)C 27860605 IRTGCTBEHRLKHN-USWWRNFRSA-N 256.346 0.831 0 40 CCAB Cn1[nH]c(=O)nc1SCC(=O)NC1CCCC1 58406779 JCHSJGCNRPXCKV-UHFFFAOYSA-N 256.331 0.259 0 40 CCAB CSCC[C@@H](NC(=O)CNC(=O)C(C)(C)C)C(=O)O 2274687 YNTBZTPNUVXDPL-MRVPVSSYSA-N 290.385 0.471 0 40 CCAB Cc1cc(CS(=O)(=O)Cc2nnnn2C2CC2)on1 46113664 FJSQCYHXMWIPOD-UHFFFAOYSA-N 283.313 0.419 0 40 CCAB CCN1CCC(NC(=O)[C@@H](C)NC(=O)c2ccco2)CC1 29606515 JNZWKWJTBGTTRS-LLVKDONJSA-N 293.367 0.998 0 40 CCAB O=C(O)[C@@H]1[C@H](O)CCN1C(=O)OCc1ccccc1 114648489 PXVPQILKAQMLKV-MNOVXSKESA-N 265.265 0.843 0 40 CCAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O 2641063 SFZLNKSTEANLGU-SNVBAGLBSA-N 282.321 0.834 0 40 CCAB in-vitro CC(=O)OCC1=C(COC(C)=O)[C@H]2O[C@H]1[C@H]1OC(=O)O[C@H]21 104151402 XFKUNVIPZIPLFU-DDHJBXDOSA-N 298.247 0.094 0 40 CCAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC1CC1 3505520 UYAUQNPYAKCNNW-UHFFFAOYSA-N 265.313 0.520 0 40 CCAB Cc1ccc(NC(=O)c2cnsn2)cc1S(N)(=O)=O 48889715 VMNHIZJSUJKHCC-UHFFFAOYSA-N 298.349 0.746 0 40 CCAB CC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1C 9114451 VRRYJHYTUNDVPS-JTQLQIEISA-N 298.364 0.751 0 40 CCAB COC[C@@H](CCO)NS(=O)(=O)c1sccc1OC 95443853 FFJKKYVLWQNZER-MRVPVSSYSA-N 295.382 0.432 0 40 CCAB CC(=O)C[C@H]1COCCN1S(=O)(=O)C[C@@H]1CCCO1 96008977 GYHIMYQDMBJJPK-RYUDHWBXSA-N 291.369 0.175 0 40 CCAB Cc1c(S(=O)(=O)N2CCC(C(=O)O)CC2)cnn1C 4294532 SSOVUWGWBSVUAR-UHFFFAOYSA-N 287.341 0.214 0 40 CCAB Cc1ccc(C(=O)NCCOCC(F)(F)F)c(=O)[nH]1 65462748 QTJYWECTTPRPDB-UHFFFAOYSA-N 278.230 0.992 0 40 CCAB Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CNCC[C@H]1C 71413091 MKPQPOLWDCEZDP-XCBNKYQSSA-N 272.374 0.303 0 40 CCAB CN(C(=O)CNS(=O)(=O)c1cccs1)C1CC1 68103809 AHDQUKOKXRRSTQ-UHFFFAOYSA-N 274.367 0.647 0 40 CCAB CC1(C)C[C@@H](NC[C@@H]2CN3CCN2CC3)C(C)(C)O1 90647263 PRVPBCKBCQEKNS-CHWSQXEVSA-N 267.417 0.922 0 40 CCAB CC(=O)NC(=O)CSc1nnc2nc(C)cc(C)n12 7814668 SNZGVKCMHLNWTP-UHFFFAOYSA-N 279.325 0.496 0 40 CCAB Cc1occc1C(=O)N1CCO[C@H](CC(=O)O)C1 91293463 ILPHBRKNSOSCLN-SECBINFHSA-N 253.254 0.904 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)[C@H](C)SC)CC1 70006453 MSWQLMSKLCKFAP-WDEREUQCSA-N 260.403 0.653 0 40 CCAB Cn1cc(NC(=O)NC2CCCCC2)c(C(N)=O)n1 16990910 UBGGDHSAMUWRRW-UHFFFAOYSA-N 265.317 0.973 0 40 CCAB NC(=O)c1ccc(=O)n(Cc2cccc(F)c2F)n1 69419262 DSRTUOWNRLWRSE-UHFFFAOYSA-N 265.219 0.669 0 40 CCAB Cc1nnc2n1CCN([C@@H](C(N)=O)c1ccc(F)cc1)C2 69529821 SHCMRRPJNHFSEQ-CYBMUJFWSA-N 289.314 0.768 0 40 CCAB COc1ccc(OC)c(COC(=O)CNC(C)=O)c1 95957695 UOWKSHKYHJRPAL-UHFFFAOYSA-N 267.281 0.883 0 40 CCAB Cn1nc(C(=O)N2CCc3ccccc32)ccc1=O 8734080 AFAXPBVMOGTEMW-UHFFFAOYSA-N 255.277 0.983 0 40 CCAB O=C(NCCN1CCOC1=O)c1cccc2ccnn12 72133404 LWQQPFWBHRLTTB-UHFFFAOYSA-N 274.280 0.516 0 40 CCAB CCSc1nnc(-c2nonc2NC(C)=O)n1C 9877808 WDPAWCJMSIBCSD-UHFFFAOYSA-N 268.302 0.936 0 40 CCAB O=C(OCC(=O)N1CCCC1)[C@H]1COc2ccccc2O1 72330861 GDVQRIOBIVHOAI-CYBMUJFWSA-N 291.303 0.992 0 40 CCAB Cc1cc(C)c(CNC(=O)c2cnns2)c(=O)[nH]1 75120425 AAACEKBZEQWNLY-UHFFFAOYSA-N 264.310 0.773 0 40 CCAB Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)N(C)C)c1 27973683 GWTLTXIJTAIODD-UHFFFAOYSA-N 299.396 0.980 0 40 CCAB CNCCCNCc1cnc(N2CCOCC2)nc1 62718479 JKTDCYASSCHHGP-UHFFFAOYSA-N 265.361 0.012 0 40 CCAB COC(=O)COc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 409188382 HBYZKKRQKPNPGL-YRNVUSSQSA-N 290.275 0.761 0 40 CCAB Cc1ccccc1CNC(=O)C(=O)NCCCCCO 408707955 TXFTYSTYAPZGQS-UHFFFAOYSA-N 278.352 0.890 0 40 CCAB O=c1ccc(S(=O)(=O)NCc2ccco2)c[nH]1 36828720 KHIVXOHIIFYINE-UHFFFAOYSA-N 254.267 0.446 0 40 CCAB COC(=O)c1cnc2nc(-c3cccnc3)nn2c1N 38701082 YYXSTESYYHKBIN-UHFFFAOYSA-N 270.252 0.555 0 40 CCAB Cc1nc([C@H]2CCN(C(=O)CO)C2)cc(N(C)C)n1 72385962 YIPHMACKYNBNQF-JTQLQIEISA-N 264.329 0.159 0 40 CCAB Cc1nccn1-c1cncc([C@@H]2CCCN2CC(N)=O)n1 72355652 FXGIBKKVPITJBP-LBPRGKRZSA-N 286.339 0.593 0 40 CCAB CNC(=O)c1nccnc1C[C@H]1CCCN(C(C)=O)C1 72381113 CNFKFTBYRNIVGU-LLVKDONJSA-N 276.340 0.637 0 40 CCAB O=C(Cc1ccc(-n2cnnn2)cc1)N1CCCCO1 189582646 UTPGRXQBMCDHGQ-UHFFFAOYSA-N 273.296 0.759 0 40 CCAB NC(=O)CN1CCC[C@@H](c2ncc3n2CCCC3)C1 225725330 AVWPQNKYIFTDEV-LLVKDONJSA-N 262.357 0.884 0 40 CCAB CC(C)CCC[C@H](C)N[C@H]1CS(=O)(=O)C[C@@H]1O 40266980 FWFJBLFSYAHYQY-SRVKXCTJSA-N 263.403 0.949 0 40 CCAB Cn1cc(N2Cc3nc(N4CCCC4)ncc3C2=O)cn1 41123057 LXHYTGZBGXPPLS-UHFFFAOYSA-N 284.323 0.971 0 40 CCAB CN(Cc1noc(C(C)(C)C)n1)[C@]1(CO)CCOC1 330915898 ZJUYEWXBRZNOLP-ZDUSSCGKSA-N 269.345 0.950 0 40 CCAB COCc1nnn2c1CN(C(=O)c1ccnnc1)CCC2 96084334 XNOIWPFSCRALRO-UHFFFAOYSA-N 288.311 0.261 0 40 CCAB Cc1ccc(N)c(=O)n1CC(=O)N1CCC[C@@H](C)C1 95097742 HPMFVSFUNUNTNN-SNVBAGLBSA-N 263.341 0.997 0 40 CCAB CN(C)C[C@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21 248113540 KWQCYOFYFJLHLM-NSHDSACASA-N 284.385 0.294 0 40 CCAB CN(C)c1nccnc1[C@H]1CN(Cc2cc[nH]n2)CCO1 257232959 GNCYQGKKYVDPRS-GFCCVEGCSA-N 288.355 0.839 0 40 CCAB O=C(Cn1ccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 257270002 MSJIYLGHJLDMMV-AAEUAGOBSA-N 265.313 0.026 0 40 CCAB Cc1noc(C)c1C(=O)N1CC[C@@](F)(C(=O)O)C1 262738107 IYJYZIZHONDBNI-NSHDSACASA-N 256.233 0.930 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)C(C)C)Cc2cncn21 585095956 GUAQGMNCTIXJJI-SNVBAGLBSA-N 250.302 0.168 0 40 CCAB O=C(O)CN1CCO[C@](CO)(Cc2cccc(F)c2)C1 585276454 OWNZZGQTTWIEOU-CQSZACIVSA-N 283.299 0.516 0 40 CCAB O=C1C[C@H](NC(=O)c2cncc(Br)c2)CN1 75158244 PJACBIJJEQYMHG-QMMMGPOBSA-N 284.113 0.462 0 40 CCAB CN1CCN(C(=O)Nc2cnn([C@@H]3CCOC3)c2)CC1 96123238 OPILZXYFPZDDEZ-GFCCVEGCSA-N 279.344 0.624 0 40 CCAB CN(CCCS(N)(=O)=O)C[C@H](O)c1ccc(F)cc1 96424632 BRVPKQRVJSYUIE-LBPRGKRZSA-N 290.360 0.470 0 40 CCAB CC1=NN(C(=O)CCC(=O)N2N=C(C)CC2=O)C(=O)C1 5296583 ACYGCFMQODTHNE-UHFFFAOYSA-N 278.268 0.036 0 40 CCAB CC(C)NC(=O)[C@H]1CNC[C@]12Cc1ccccc1C(=O)N2 19449879 YJBLCPWSKJXYHV-CZUORRHYSA-N 287.363 0.455 0 40 CCAB NCCc1ccc(OCCN2CCN(CCO)CC2)cc1 36128328 CPDGMVWFOFIHHD-UHFFFAOYSA-N 293.411 0.177 0 40 CCAB Cc1ccc(C(=O)CN2C(=O)C(=O)N(C)C2=O)cc1C 9365723 UQMQJWVAFRKUBY-UHFFFAOYSA-N 274.276 0.907 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(Cc3cccnc3)C[C@@H]21 2037980912 MXFIKZOIKWJMKM-KBPBESRZSA-N 275.352 0.761 0 40 CCAB CC(C)CNC(=O)C(=O)NC[C@H]1COC2(CCCCC2)O1 5351648 GXFFTLSFOGZRAP-LBPRGKRZSA-N 298.383 0.951 0 40 CCAB O=C(CN[C@H]1CCc2onc(CO)c2C1)N1CCCC1 2055730031 SZFFFDXVSGCPJI-JTQLQIEISA-N 279.340 0.236 0 40 CCAB COC(=O)/C=C1\N[C@H](Cc2ccccc2)COC1=O 100326499 WUIPHQPYGMFCRH-HQQGHWSLSA-N 261.277 0.801 0 40 CCAB COc1ccc(NC(=O)N2CCC(C(N)=O)CC2)cn1 40487640 UBRJJLIJLYVHQH-UHFFFAOYSA-N 278.312 0.819 0 40 CCAB CN(C)c1cc(C(=O)NCCn2ccnc2)ccn1 40540859 PJHXYPDHOFQLQE-UHFFFAOYSA-N 259.313 0.774 0 40 CCAB Nc1nc(Cl)cc(NC[C@H](O)CN2CCCCC2)n1 40555478 MSQCLPCGZQPDOE-VIFPVBQESA-N 285.779 0.971 0 40 CCAB CNC(=O)c1nc(COc2c(C)occc2=O)no1 32093389 ZYIGKXZFSVBTES-UHFFFAOYSA-N 265.225 0.270 0 40 CCAB COc1ncccc1CNC(=O)[C@H]1CCCN(C(N)=O)C1 33017292 CAMOEGWTUKUDNI-NSHDSACASA-N 292.339 0.497 0 40 CCAB O=C(c1cccnc1N1CCOCC1)N1CCOCC1 21968084 MTJWRXMAVJDMNZ-UHFFFAOYSA-N 277.324 0.391 0 40 CCAB O=C(NN1CCOCC1)[C@H]1CCCC[C@H]1C(=O)O 484079 BUEGOBZNNRGGOC-VHSXEESVSA-N 256.302 0.241 0 40 CCAB Cc1c([C@H](C)NS(=O)(=O)N2CCCC2)cnn1C 77762013 VEMWEYSEKKIDHQ-VIFPVBQESA-N 272.374 0.720 0 40 CCAB O=C(COC(=O)C1CCOCC1)NCc1ccco1 24934426 FOIFYSOCDVYTST-UHFFFAOYSA-N 267.281 0.866 0 40 CCAB COCCN1CCN(Cc2nnc(C)o2)C[C@@H]1C 106776627 CPQWYZMPBNHUPD-JTQLQIEISA-N 254.334 0.531 0 40 CCAB CC1(C)O[C@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@H]2C(=O)O 4247201 HDDAMQVWECBJLO-BZKNKYOASA-N 274.269 0.468 0 40 CCAB CC1(C)OC[C@@H]2O[C@@]3(CO)OC(C)(C)O[C@@H]3[C@H]2O1 4429964 GQXSDDHYUVYJCQ-UOKLYIGXSA-N 260.286 0.377 0 40 CCAB in-vitro CCOc1ccc(CNn2nnnc2N)cc1OC 7541728 HDXMOKPGYRFKSU-UHFFFAOYSA-N 264.289 0.406 0 40 CCAB O=C(O)C1=C[C@H](c2cc(F)cc(F)c2)n2nnnc2N1 101675165 WPOKLTINZZOJQH-SECBINFHSA-N 279.206 0.935 0 40 CCAB Cc1ccc(Cn2cnc3c(cnn3CCN)c2=O)cc1 26421658 RCXBPXNRWILXKG-UHFFFAOYSA-N 283.335 0.908 0 40 CCAB CNC(=O)c1ccc(NC(=O)N[C@@H](C)CO)cc1 58343058 YEYIHRIKYYMNQB-QMMMGPOBSA-N 251.286 0.549 0 40 CCAB O=C1CC[C@H](C(=O)NCc2cccnc2-n2cccn2)N1 48273142 FRLOBRGSVFWMKM-LLVKDONJSA-N 285.307 0.162 0 40 CCAB NNC(=S)NC1CCN(Cc2ccccc2)CC1 3313207 BMUIEDMPHSKQQK-UHFFFAOYSA-N 264.398 0.989 0 40 CCAB CC(=O)c1c(SCC(=O)N(C)C)nc(=O)[nH]c1C 14116969 VVELUSPLWKLDEC-UHFFFAOYSA-N 269.326 0.461 0 40 CCAB COc1cc([C@H](O)C(=O)O)c(OC)c2c1OCO2 15106266 FUQKVKJYEVGPFY-ZETCQYMHSA-N 256.210 0.551 0 40 CCAB CC[C@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O 7425778 BSDBQOFKFYOJEU-JGVFFNPUSA-N 295.343 0.015 0 40 CCAB Cc1nc2c(C(=O)N3CCC(O)(CO)CC3)cccc2[nH]1 67967050 VGMRIVYIQHRNMK-UHFFFAOYSA-N 289.335 0.831 0 40 CCAB COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1O 15923709 IDXWGPJZRWLHPP-UHFFFAOYSA-N 276.248 0.733 0 40 CCAB Cn1cc(CN2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1 70007589 MSBUTOHMGKBURK-CQSZACIVSA-N 280.416 0.945 0 40 CCAB C[C@H]1CN(Cc2cnn(C)c2)CCN1Cc1nccn1C 69455139 JKLVAVHWXBSZFV-ZDUSSCGKSA-N 288.399 0.860 0 40 CCAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc(F)cc1F 28284216 YPUKCZCPLAHFAY-UHFFFAOYSA-N 295.245 0.844 0 40 CCAB O=C(NCc1ccncc1)NC[C@@H]1CN2CCC[C@@H]2CO1 72274065 HWNAHFUFOCURPG-ZIAGYGMSSA-N 290.367 0.744 0 40 CCAB Cc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)c(=O)[nH]1 75118637 NTMUQJWGDZFZFF-MWLCHTKSSA-N 250.298 0.981 0 40 CCAB O=C(c1csnn1)N1CCC[C@H](n2cncn2)C1 75602543 OZKNJTSIVMEBEE-QMMMGPOBSA-N 264.314 0.607 0 40 CCAB Cn1cccc1CN(C(=O)CN1C(=O)CCC1=O)C1CC1 62018246 VMMLCMABTFUYEI-UHFFFAOYSA-N 289.335 0.665 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CN)CO 218435558 CWZBZKGEOPPSMZ-GRYCIOLGSA-N 273.329 0.274 0 40 CCAB CC(=O)N(C[C@H]1CCCCN1CC(=O)O)C1CC1 79418398 WRMPYQAOVHVOJH-GFCCVEGCSA-N 254.330 0.936 0 40 CCAB CCN(C(C)=O)[C@@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 79417930 UWKMDBAWZMAOSO-NEPJUHHUSA-N 255.362 0.439 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC[C@H](c2cnccn2)C1 72364571 WTFVVCLIOACDQW-JTQLQIEISA-N 293.352 0.768 0 40 CCAB CS(=O)(=O)N1CCCC[C@H]1C(=O)NC[C@@H]1CCCO1 44863291 DVNIACFASZKIDU-QWRGUYRKSA-N 290.385 0.096 0 40 CCAB NC(=O)c1cc([C@@H]2CCCCN2C(=O)[C@H]2CCOC2)n[nH]1 225557005 UDWVGYGJGQCFII-CABZTGNLSA-N 292.339 0.599 0 40 CCAB CS(=O)(=O)N1CCC[C@H](Nc2ncccn2)C1 49321986 MHJNSQBKCQWKMO-VIFPVBQESA-N 256.331 0.313 0 40 CCAB COCCN1CCCn2nc(C(=O)O)cc2C1=O 96516669 ZQZHTZVKVIMCPY-UHFFFAOYSA-N 253.258 0.074 0 40 CCAB N[C@H]1CCN(S(=O)(=O)c2c[nH]c3ncccc23)C1 50241988 WOBQXQXVSRWGEX-QMMMGPOBSA-N 266.326 0.285 0 40 CCAB O=S(=O)(c1cn[nH]c1)N1CCC[C@H]1c1ccncn1 257315542 VBWUMPUPYSFMMB-NSHDSACASA-N 279.325 0.726 0 40 CCAB CS(=O)(=O)N1CCC(N2C[C@H]3C[C@H](O)C[C@H]3C2)CC1 257332284 XWOFDMSNXBJBCA-PJXYFTJBSA-N 288.413 0.113 0 40 CCAB O=C(N[C@@H]1CN(C2CCCCCC2)C[C@H]1O)c1c[nH]cn1 257337093 YRIBRYKVQPSRQM-ZIAGYGMSSA-N 292.383 0.907 0 40 CCAB CCCC(=O)N1Cc2ccnn2[C@H](C(=O)NCCOC)C1 575406307 ZPBYTHDBIJVKFY-LBPRGKRZSA-N 294.355 0.329 0 40 CCAB CNC(=O)CC[C@]1(O)CCCN(C(=O)C(C)(C)OC)C1 585275664 HTIFSJBQWJNTJO-CQSZACIVSA-N 286.372 0.291 0 40 CCAB Cc1cnn(CCN[C@H](C)C(=O)NC[C@@H]2CCCO2)c1 69951330 XVNNPWRXONBWRW-OLZOCXBDSA-N 280.372 0.465 0 40 CCAB CC(=O)N1CCN(C[C@@H](O)COc2ccccc2F)CC1 40459217 KZDWHIBJFIIIBS-CYBMUJFWSA-N 296.342 0.730 0 40 CCAB CNC(=O)[C@H]1CCCN(c2cc(Cl)nc(N)n2)C1 78619346 RIXSWGGZLSZHEI-ZETCQYMHSA-N 269.736 0.675 0 40 CCAB CC[C@@H](O)CN1CCCN(C2CCOCC2)CC1 75752404 CXGNVFYUWFIVGW-CQSZACIVSA-N 256.390 0.944 0 40 CCAB O=C(COCC(=O)Nc1ccccc1)NC[C@@H]1CCCO1 13844808 RAJCLTHPNIBZHD-ZDUSSCGKSA-N 292.335 0.937 0 40 CCAB NC(=O)NCn1c(=S)sc(=S)n1CNC(N)=O 16136373 BRPJPSBVLWBIBM-UHFFFAOYSA-N 294.387 0.062 0 40 CCAB NCCN1CCO[C@@H](CC(=O)Nc2ccc(F)cc2)C1=O 17023690 NIWPGPGQEPFPET-LBPRGKRZSA-N 295.314 0.340 0 40 CCAB O=C1CC[C@H](C(=O)Nc2cnn(C[C@H]3CCCCO3)c2)N1 390829034 WCKYZUZLGMBVCG-VXGBXAGGSA-N 292.339 0.669 0 40 CCAB Cc1nnc(N2CC(NC(=O)c3cccnc3)C2)s1 1888843125 YUHQYAISYIMMKD-UHFFFAOYSA-N 275.337 0.860 0 40 CCAB CCN=c1nc(N2CCN(c3cncc(C)n3)CC2)cc[nH]1 1889085197 AVMLRZOQVROSQE-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB CN1CCN(C(=O)COc2ccccc2O)CC1 24869247 LPZXHOGNHQHQLT-UHFFFAOYSA-N 250.298 0.545 0 40 CCAB O=C(O)c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2 2055713825 PBFIBWBUKDZFRT-SECBINFHSA-N 263.297 0.766 0 40 CCAB COCCNC(=O)NC[C@@H]1COc2ccccc2O1 30984592 TZQKQUGHOZKOAL-SNVBAGLBSA-N 266.297 0.772 0 40 CCAB Cc1ncsc1C(=O)N1CCN(S(C)(=O)=O)CC1 40529776 YIEKLOHMPOIQCW-UHFFFAOYSA-N 289.382 0.169 0 40 CCAB CN1C(=O)N(C)[C@]2(Nc3ccccc3N(C)C2=O)C1=O 338723 HLGATFOZCBCUCR-ZDUSSCGKSA-N 274.280 0.295 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCOC2)cc1 41376744 HMPVBYWXSVBQCS-SNVBAGLBSA-N 283.349 0.856 0 40 CCAB COc1ccccc1S(=O)(=O)NC[C@H]1CCCN1 53254778 TXRVJNCZYQSTNA-SNVBAGLBSA-N 270.354 0.726 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)Cn1ccccc1=O 41997275 KARRQIBFJGJILS-UHFFFAOYSA-N 260.297 0.240 0 40 CCAB CC(C)NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O 2124 NZKNHIQZWSVJGP-UHFFFAOYSA-N 296.348 0.610 0 40 CCAB in-man Cc1nnc(CNC(=O)Cn2c(C)c(C)sc2=O)o1 55286578 LSFVOIXRXQMCHO-UHFFFAOYSA-N 282.325 0.534 0 40 CCAB O=C1CC[C@@]2(C(=O)NC[C@@H]3CCCO3)SCCN12 24979748 ORTGRFXMIVXDNJ-CABZTGNLSA-N 270.354 0.347 0 40 CCAB Cc1nc(C)n(C[C@@H]2CN([C@@H]3C[C@@H](C)OC3=O)CCO2)n1 106929587 FGSGDVLQIZLUII-JIMOISOXSA-N 294.355 0.300 0 40 CCAB C[C@H](OC(=O)c1cccs1)C(=O)N1CCNC1=O 10029881 WYDPXNNSGIJXFY-ZETCQYMHSA-N 268.294 0.845 0 40 CCAB Cc1cc2n(n1)C[C@@H](CNC[C@H]1CCS(=O)(=O)C1)CN2 58341798 SAIIQTPOFRYFQY-NEPJUHHUSA-N 298.412 0.258 0 40 CCAB CC[C@@H](C)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@@H]3C1=O 100634912 KFBGPCSVPAMFAN-QEGBUVANSA-N 265.309 0.740 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@]16C[C@H]1C[C@H]1C[C@@]56[C@@H]2[C@@H]43 104291155 BKAQNBNJLVGXDL-ZPWFSDRFSA-N 283.331 0.366 0 40 CCAB O=C1CN(NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)C(=O)N1 29023657 ZIFJULCBRXVPRW-ZJUUUORDSA-N 277.255 0.512 0 40 CCAB CC(C)(C)CC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29198679 ILSNXMBYWNCPDW-JTQLQIEISA-N 276.402 0.963 0 40 CCAB Cn1cc(CCNC(=O)Nc2nncs2)cn1 46995072 WSHJCJJRUZTSAA-UHFFFAOYSA-N 252.303 0.636 0 40 CCAB C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 3235739 KTMSBESZURMNPH-KCJUWKMLSA-N 276.292 0.923 0 40 CCAB C[C@H](CC(=O)O)NC(=O)CN1CCCCCC1=O 37457779 QPOOBFBFUPRAMO-SECBINFHSA-N 256.302 0.368 0 40 CCAB COc1cc(/C=c2\sc3n(c2=O)CCCN=3)ccc1O 12951386 GIPCSXSULZWTDI-WQLSENKSSA-N 290.344 0.476 0 40 CCAB C[C@@]1(C(=O)N2CCOCC2)Oc2ccccc2NC1=O 4038451 MDOKGFLONBSVKA-CQSZACIVSA-N 276.292 0.635 0 40 CCAB CC(C)N(C(=O)COC(=O)C1=NNC(=O)CC1)C(C)C 4334249 WNAPBPNCQJPGEX-UHFFFAOYSA-N 283.328 0.441 0 40 CCAB N=C1NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)O)c2)S1 4313609 AYURJIQVAFAOOJ-QMMMGPOBSA-N 293.304 0.880 0 40 CCAB CC(=O)NCCCNC(=O)c1ccccc1S(C)(=O)=O 65609299 DGCPCFDWEQXJLQ-UHFFFAOYSA-N 298.364 0.346 0 40 CCAB O=C1C=CC(=O)N1Nc1nc(=O)[nH]c2ccccc12 14187838 XRCJUXWAVOJRBO-UHFFFAOYSA-N 256.221 0.175 0 40 CCAB Cc1ccccc1NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 5598846 LXBREDCZHTTXTG-JTQLQIEISA-N 289.378 0.924 0 40 CCAB Cc1c[n+]2nc(C)c(I)n2[nH]1 15276124 TVGDRMGSSWMMTK-UHFFFAOYSA-N 263.062 0.469 0 40 CCAB CS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 15420618 RKVZMEGQQFMZTG-UHFFFAOYSA-N 269.322 0.563 0 40 CCAB O=C1C[C@@H](N2CCC(O)CC2)C(=O)N1c1ccccc1 19855254 RLEPHIBPFAKOPF-CYBMUJFWSA-N 274.320 0.775 0 40 CCAB CNS(=O)(=O)C[C@H]1CCCN1c1ccccn1 83882424 OHXTYBJSJHHDRK-SNVBAGLBSA-N 255.343 0.600 0 40 CCAB O=S1(=O)C[C@@H]2N[C@@H](C(Cl)(Cl)Cl)O[C@H]2C1 64870399 TWKZIEQBCVJTGH-VAYJURFESA-N 280.560 0.468 0 40 CCAB CN1CCC[C@H]1C(=O)c1oc(CO)cc(=O)c1O 31669904 AWLUALCNSOXMGY-QMMMGPOBSA-N 253.254 0.115 0 40 CCAB CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2C)c1 72366538 NKTJBNZECNFALA-AWEZNQCLSA-N 275.352 0.881 0 40 CCAB COc1cc([C@H]2CNC(=O)[C@H]2C(=O)O)cc2c1OCO2 66091627 KUIHYLLMOPUJSJ-XCBNKYQSSA-N 279.248 0.338 0 40 CCAB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 218387558 VPGRLJSUJARDSN-QJPTWQEYSA-N 255.339 0.195 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CN 218513280 NMRBBKOHHVRJPC-MXWKQRLJSA-N 274.773 0.507 0 40 CCAB Cc1noc(CCNS(=O)(=O)c2ccc(N)cc2)n1 72206587 QEJHJPBLCVZMCA-UHFFFAOYSA-N 282.325 0.481 0 40 CCAB COC(=O)c1c(I)c(N)nn1C 72339468 BOSXGWTUZQZGIH-UHFFFAOYSA-N 281.053 0.394 0 40 CCAB CCS(=O)(=O)Nc1ccc(OCCOCCO)cc1 45929179 QNNRSGWVQUXPCI-UHFFFAOYSA-N 289.353 0.836 0 40 CCAB NC(=O)c1cc(-n2cnnc2)ccc1N1CCCC1 226279764 CFDKCASUNGVIEN-UHFFFAOYSA-N 257.297 0.966 0 40 CCAB O=C1CNc2ncnc(NCc3nnc4ccccn34)c2N1 41121404 ZVZSUDSCWIDVMY-UHFFFAOYSA-N 296.294 0.495 0 40 CCAB CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)C1CC1)C2 96215145 QMESXJGILVTREG-ZDUSSCGKSA-N 286.397 0.813 0 40 CCAB CC(C)NC(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1 96263768 FLQBFHUCIMDGDJ-GHMZBOCLSA-N 289.401 0.460 0 40 CCAB Cc1ccc2nc(C(=O)NCCN3CCOCC3)cn2c1 97939126 KAYZWPGGEGWTLT-UHFFFAOYSA-N 288.351 0.705 0 40 CCAB CCOC[C@@H]1CN(S(C)(=O)=O)Cc2ccnn2C1 96188953 OVKZBFJZEWVZON-SNVBAGLBSA-N 273.358 0.311 0 40 CCAB CNCCN1C[C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1 257297696 RIMYKQDTEQGEEN-HUUCEWRRSA-N 289.379 0.318 0 40 CCAB CC(=O)N[C@H]1CCN(C(=O)c2ccncc2)CC[C@@H]1O 257315830 VCXVZYLEVOHJFP-STQMWFEESA-N 277.324 0.183 0 40 CCAB Cc1ocnc1C(=O)N1CCOC[C@H]1c1ccn[nH]1 257269398 MPURJYNZPDLMDQ-JTQLQIEISA-N 262.269 0.920 0 40 CCAB O=C(c1cccnn1)N1CC[C@H](O)[C@@H](n2ccnc2)CC1 257212463 CDMWIAKIPDEQGY-STQMWFEESA-N 287.323 0.511 0 40 CCAB CC(=O)NCc1cnc(C)nc1[C@@H]1CCCN1CCO 257243958 IJHGYLUYPWXWAU-ZDUSSCGKSA-N 278.356 0.550 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)NC2=O)cc1 89756443 AZRVTASFPKYKNM-SNVBAGLBSA-N 282.321 0.079 0 40 CCAB C[C@H](O)CN1CCN(C(=O)C[C@@H]2C=CCC2)CC1 69917819 CQBSKZFZQRPUGX-QWHCGFSZSA-N 252.358 0.868 0 40 CCAB COc1ccc(C)cc1[C@H](O)CN1CCN(CCO)CC1 57610100 GZDMHRBLQHHYPL-OAHLLOKOSA-N 294.395 0.647 0 40 CCAB COCC[C@](C)(O)CNS(=O)(=O)c1cccc(F)c1 178736735 NIZGTVBFAFALMK-LBPRGKRZSA-N 291.344 0.892 0 40 CCAB Nc1ncnc2c(-c3[nH]c(CO)c(O)c3O)c[nH]c12 1560404622 WHIFSWSPJQBKSS-UHFFFAOYSA-N 261.241 0.439 0 40 CCAB Cc1nc(S(=O)(=O)N2C[C@H]3CCCN3C[C@H]2C)cn1C 106911718 HGSYRPHAVLMIDV-ZYHUDNBSSA-N 298.412 0.586 0 40 CCAB CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)CCn1cccc1 643551176 MGWFFTPDUFSBTP-NFAWXSAZSA-N 296.367 0.095 0 40 CCAB Cn1ccc2ccn(CCNS(=O)(=O)C3CC3)c(=O)c21 575609231 ZKWTWWNBJUFONA-UHFFFAOYSA-N 295.364 0.422 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)N1C[C@H]2C[C@H]1CS2(=O)=O 575605171 AJVSDKKGWXFYQX-GMXVVIOVSA-N 295.360 0.852 0 40 CCAB CC(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 8036306 ZLCUMFHXKIVDKR-UHFFFAOYSA-N 270.354 0.649 0 40 CCAB O=C(NCCOc1ccccc1)c1cc(O)ncn1 225525436 FKYIMNJKLIZKNP-UHFFFAOYSA-N 259.265 0.991 0 40 CCAB CC(C)CCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 5129898 SPJHLQIJYURRSL-UHFFFAOYSA-N 265.317 0.418 0 40 CCAB biogenic CCc1ccc(S(=O)(=O)NCC(=O)N(C)C)cc1 8516701 POTPJFKGCKTRBD-UHFFFAOYSA-N 270.354 0.616 0 40 CCAB NC(=O)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 35269228 ACGFYIFGQPQTKN-UHFFFAOYSA-N 296.758 0.657 0 40 CCAB Cc1ccc(CNC(=O)[C@H]2C[C@@]3(CNCCO3)CO2)cc1 2056226080 JTSIZBUGJTWWSV-GDBMZVCRSA-N 290.363 0.759 0 40 CCAB O=C(NC[C@H]1CCOC1)[C@@H]1CC(=O)N(Cc2ccco2)C1 41937659 LVLUEXKBCNWSLY-VXGBXAGGSA-N 292.335 0.781 0 40 CCAB O=C(NC(=O)c1ccccc1)O[C@H]1CCS(=O)(=O)C1 4452289 DAUJIVOPLSZFAT-JTQLQIEISA-N 283.305 0.740 0 40 CCAB COC(=O)c1ccc(C(=O)NCC2(CO)CC2)cc1 49029998 LXZNHAFEJIKOEM-UHFFFAOYSA-N 263.293 0.976 0 40 CCAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1ccccn1 40079955 ZCJAOQDDQLOBJV-SNVBAGLBSA-N 283.353 0.834 0 40 CCAB CC(C)(C)OC(=O)N1[C@H]2C[C@@H](C[C@@H]2O)[C@H]1C(=O)O 100132023 ARWLIMOJIMFGRX-JBDRJPRFSA-N 257.286 0.830 0 40 CCAB in-vitro COc1ccc(S(=O)(=O)N2CC[C@H](CN)C2)cc1C 50246692 QJJAIXRSLNROEF-LLVKDONJSA-N 284.381 0.973 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)n2cc[n+](C)c2)C1 32628705 FNRKYZYCIVQTRS-NSHDSACASA-N 266.321 0.556 0 40 CCAB in-vitro Cn1c(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc(=O)n(C)c1=O 102589532 WCWJCTRLOWHBFF-GUBZILKMSA-N 277.324 0.459 0 40 CCAB CN(C)C(=O)Cn1nc(-c2cccs2)oc1=O 52796616 NKHRZIKTPXAROH-UHFFFAOYSA-N 253.283 0.653 0 40 CCAB CNS(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 481271 XDTSIKVFQRRICD-UHFFFAOYSA-N 298.412 0.520 0 40 CCAB COc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 532801 ZUUQAMAMVNTHRV-UHFFFAOYSA-N 279.325 0.245 0 40 CCAB CCN(CC)CCNC(=O)Cn1nc(C)cc1C 53158830 SRUXJSMKERPSDM-UHFFFAOYSA-N 252.362 0.958 0 40 CCAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(C)CC1 22771425 BMESJSYECHIRCT-ZDUSSCGKSA-N 290.367 0.431 0 40 CCAB C[C@@H](NCC(=O)N1CCNC(=O)C1)c1ccccc1Cl 24227107 OYJARDBTAPUZGI-SNVBAGLBSA-N 295.770 0.949 0 40 CCAB COc1ccc(CC[n+]2cc(O)on2)cc1OC 1620651 JTPXIVVCGJGWEW-UHFFFAOYSA-O 251.262 0.928 0 40 CCAB COCCCCn1c(-c2cnccn2)noc1=O 79072829 MCLAMLXDNNCSDD-UHFFFAOYSA-N 250.258 0.720 0 40 CCAB COC[C@H](C)NC(=O)c1c(C)oc2nc[nH]c(=O)c12 24753136 JFPYUELHNZJOSL-LURJTMIESA-N 265.269 0.589 0 40 CCAB CC(C)(CO)NC(=O)CNC(=O)c1cccs1 2683966 FJWRXUNLQGXQBF-UHFFFAOYSA-N 256.327 0.365 0 40 CCAB O=C(O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1 1392471 PMVDWMQFNNOBQQ-UHFFFAOYSA-N 269.200 0.959 0 40 CCAB COCCN[C@H](CC(=O)Nc1ccccc1)C(=O)O 4192656 YBQDBVMOLCHYKI-LLVKDONJSA-N 266.297 0.704 0 40 CCAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCC(C(N)=O)CC1 34926416 FTRKXRUEJXZQHF-IUCAKERBSA-N 268.313 0.067 0 40 CCAB CCOCCCNC(=O)C(=O)NCc1ccc(OC)cc1 6957667 NMDMIAJTOYEORS-UHFFFAOYSA-N 294.351 0.854 0 40 CCAB CCN(C(=O)CN1CCCC[C@@H]1C(=O)O)C1CC1 35298604 NXJZEDKOBZDNBA-LLVKDONJSA-N 254.330 0.936 0 40 CCAB CC[C@](NC(=O)[C@H]1OCC[C@@H]1C)(C(N)=O)C(C)C 108495300 JIUCTPGQZYEEDI-OUJBWJOFSA-N 256.346 0.818 0 40 CCAB C[C@H]1C[C@H]1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 108527261 VFQSSQISXHZSIX-MSLYCWSTSA-N 286.397 0.573 0 40 CCAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)NC2CC2)S1 27577416 KAUXFAWAXBLTGA-SECBINFHSA-N 269.370 0.995 0 40 CCAB Cc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1F 9982403 COFIXXHYTOUIGX-MRVPVSSYSA-N 254.261 0.570 0 40 CCAB Cc1ccn(-c2ccnc(N3CCC(C(N)=O)CC3)n2)n1 57508352 NIQMTISLUAIXDH-UHFFFAOYSA-N 286.339 0.672 0 40 CCAB C[C@]1(NC(=O)c2cccnc2)CCS(=O)(=O)C1 37077255 PCIHVTMOGVJMFV-NSHDSACASA-N 254.311 0.389 0 40 CCAB COC(=O)CCCNC(=O)CNC(=O)c1ccoc1C 48164710 XKVMTPYUFIUZRO-UHFFFAOYSA-N 282.296 0.387 0 40 CCAB C[C@@H](C(=O)NC[C@H]1Cc2ccccc2O1)S(C)(=O)=O 48188765 UXFCKDFTPTZYSE-GXSJLCMTSA-N 283.349 0.539 0 40 CCAB COC(=O)c1sccc1NC(=O)CN1NC(=O)C[C@@H]1C 12812327 KMMOXVRQORUKIU-ZETCQYMHSA-N 297.336 0.599 0 40 CCAB Cc1n[nH]c(=O)nc1NNc1ccc(C(=O)O)cc1 3667972 OSXKENNRANHDPI-UHFFFAOYSA-N 261.241 0.611 0 40 CCAB O=S(=O)(c1ccc2c(c1)nnn2O)N1CCCCC1 5175373 XUIGFJZOKYCODH-UHFFFAOYSA-N 282.325 0.843 0 40 CCAB CNC(=O)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 65610244 GFNQVKRNBKTYBD-GHMZBOCLSA-N 282.340 0.714 0 40 CCAB Cn1cc([C@H]2CCCN2CC(=O)N2CCOCC2)cn1 71797278 YDJSBHJQLUBTLH-CYBMUJFWSA-N 278.356 0.416 0 40 CCAB CN1C[C@H](C(=O)N2CCN3CCCC[C@@H]3C2)CC1=O 226097522 QPKBBDICFQIPDY-VXGBXAGGSA-N 265.357 0.161 0 40 CCAB C[C@H]1CC[C@H](C(N)=O)CN1C(=O)COCC(F)(F)F 68097119 WJLHNTBVEIFKNV-YUMQZZPRSA-N 282.262 0.678 0 40 CCAB CCN1CCN(C(=O)NCc2c(C)cc(C)[nH]c2=O)CC1 71889270 FYOWIJWSYXKKDN-UHFFFAOYSA-N 292.383 0.839 0 40 CCAB COC[C@@H](C)NC(=S)NNc1nc(C)cc(C)n1 16191007 QIUPMFOBHLMKCR-SECBINFHSA-N 269.374 0.919 0 40 CCAB O=C1NC(=O)c2cc(NC(=O)C3CCNCC3)ccc21 19966649 QXBFEIDTPNTYAW-UHFFFAOYSA-N 273.292 0.508 0 40 CCAB COC(=O)C(C)(C)NS(=O)(=O)N1CCC[C@@H](C)C1 69326366 DWZOUTPUZRLORS-SECBINFHSA-N 278.374 0.504 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCn3c(C)nnc3C2)no1 69485572 LOXMSGNQZQPHNU-SECBINFHSA-N 290.327 0.726 0 40 CCAB Cn1cc(CN2C(=O)C(=O)N(C3CCCC3)C2=O)cn1 69743605 JOTDOIGWGJYYCM-UHFFFAOYSA-N 276.296 0.654 0 40 CCAB CCOC[C@H](O)CN1CCN(C(=O)c2ccco2)CC1 69973886 MDBGYXAQKYSULX-GFCCVEGCSA-N 282.340 0.435 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)C1(c2ccccc2)CC1 61618324 SANYIDZCFPJGMP-OLZOCXBDSA-N 260.337 0.821 0 40 CCAB Cc1nnnn1-c1ccc(C(=O)NC[C@H]2CCCO2)cc1 71287316 KEDXPIBIUTUWJR-CYBMUJFWSA-N 287.323 0.880 0 40 CCAB CN1CC[C@H](NC(=O)[C@H]2CSc3ccccc3O2)C1=O 97002353 DVVFVLKIPUXVCD-GXSJLCMTSA-N 292.360 0.887 0 40 CCAB Cn1cc(CN2CCCN(C(=O)c3cc[nH]n3)CC2)cn1 72279826 OYTSIJCSAZOSKT-UHFFFAOYSA-N 288.355 0.491 0 40 CCAB CNC(=O)[C@H]1CCCN(c2nc3ccccc3c(=O)[nH]2)C1 72275452 AEYCZZWPRSEQBS-JTQLQIEISA-N 286.335 0.886 0 40 CCAB CC(C)N1C(=O)N[C@]2(CCN(CCn3cccn3)C2)C1=O 84597382 LFJJPPZQLZDQOU-AWEZNQCLSA-N 291.355 0.288 0 40 CCAB CSCc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)o1 89755253 DJJFYVNWEYDFJQ-QMMMGPOBSA-N 282.321 0.678 0 40 CCAB Cc1ccsc1C(=O)N[C@@H]1CCC(=O)NC1=O 89752620 IIFQXYNTICAWFD-SSDOTTSWSA-N 252.295 0.592 0 40 CCAB Cc1cc(=O)[nH]c([C@@H]2CCCCN2S(C)(=O)=O)n1 72381682 IAZDTUKAPKILJM-VIFPVBQESA-N 271.342 0.565 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 218452087 WGRIMUKRCFFNPB-FRRDWIJNSA-N 269.366 0.449 0 40 CCAB CCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@H](CC)CO 217345632 FPVYJVRFKOXQPI-ZJUUUORDSA-N 263.359 0.183 0 40 CCAB Cc1nc2n(n1)CCN(C(=O)c1cnn3cccnc13)C2 72397756 HVLGKCJQNRXYTG-UHFFFAOYSA-N 283.295 0.285 0 40 CCAB O=CN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 217394115 GXTNFJJZTFJYCX-GFCCVEGCSA-N 253.323 0.832 0 40 CCAB COc1cccc(CC(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 85469270 SLNPWNWHEQXELM-YRGRVCCFSA-N 279.336 0.486 0 40 CCAB COCCN(C)CCOc1ccc(S(N)(=O)=O)cc1 49236665 YMBQKXQZCCVEFJ-UHFFFAOYSA-N 288.369 0.291 0 40 CCAB CCCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O 88346410 QPWAIWFQKCRPOY-UHFFFAOYSA-N 284.381 0.974 0 40 CCAB O=c1[nH]nc(CN(CCc2ccccc2)[C@H]2CCOC2)[nH]1 91590626 YRSUUTPVNBJVBV-ZDUSSCGKSA-N 288.351 0.932 0 40 CCAB O=C1C[C@H]2[C@@H](CCN2Cc2ccsc2)N1CCO 96245864 UYTOVBAKTMYHLU-NEPJUHHUSA-N 266.366 0.916 0 40 CCAB Fc1cnc(N[C@H]2CO[C@@]3(CCCNC3)C2)nc1 96223717 DFEUIRFJYZACNH-PWSUYJOCSA-N 252.293 0.939 0 40 CCAB CNC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)N2CCCC2)C1 96253217 CLMIFLIWZGYLKI-GMTAPVOTSA-N 267.329 0.038 0 40 CCAB CCS(=O)(=O)NCC(=O)NCc1cc(C)sc1C 95442996 QJHKKPGCWPPIHL-UHFFFAOYSA-N 290.410 0.920 0 40 CCAB C[C@H](C(=O)O)N1CCN(CC(=O)N2CCCCC2)CC1 50877965 QTJNEHINQVJSPI-GFCCVEGCSA-N 283.372 0.090 0 40 CCAB CN(Cc1noc(C(C)(C)C)n1)[C@@]1(CO)CCOC1 330915897 ZJUYEWXBRZNOLP-CYBMUJFWSA-N 269.345 0.950 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)c1ccoc1)CC2 96062201 SJRZJGDSYASUNU-JTQLQIEISA-N 278.308 0.789 0 40 CCAB C[C@](O)(CNC(=O)C1CC=CC1)CN1CCOCC1 96450071 HPUMNGYTYLMLQO-AWEZNQCLSA-N 268.357 0.152 0 40 CCAB CC(=O)N1CCc2ncc(CNC(=O)C3CCC3)n2CC1 96197067 TZSXTBDUEGMZMX-UHFFFAOYSA-N 290.367 0.704 0 40 CCAB O=S(=O)(c1ccccc1)N1CC[C@H](O)[C@]2(CCCO2)C1 257250396 JMIRVSMXHMLZAQ-KBPBESRZSA-N 297.376 0.991 0 40 CCAB O=C(COc1cccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 257224337 FBJQGUDSIGAFJY-ZFWWWQNUSA-N 292.335 0.603 0 40 CCAB CCOc1ccc2nnc(CNC(=O)c3cnc[nH]3)n2n1 253473556 WJKPEUKWVAFBSE-UHFFFAOYSA-N 287.283 0.176 0 40 CCAB Cc1c[nH]c([C@H]2CCCN2C(=O)Cn2cccnc2=O)n1 257335669 YLIOJTMZBFSZFX-LLVKDONJSA-N 287.323 0.639 0 40 CCAB Cc1cccc(CN2CCN(C)C[C@H](C(N)=O)C2)n1 257310503 UFHRPRYVWOHSFP-LBPRGKRZSA-N 262.357 0.239 0 40 CCAB OCCN(CCO)Cc1cnc([C@H]2CCCCO2)nc1 257320823 VYUBUPQUBWTROG-CYBMUJFWSA-N 281.356 0.505 0 40 CCAB CNC(=O)CN1CCC[C@@H]1c1nc(C)ncc1CN(C)C 257325989 WVHMMJZHOUKNSY-CYBMUJFWSA-N 291.399 0.730 0 40 CCAB Cc1cnc(C(=O)NC[C@H]2CCN(C3CC3)C2)cn1 69538372 PEYHQRVGVGOZNS-LLVKDONJSA-N 260.341 0.999 0 40 CCAB Fc1cnc(OC2CCN(CCn3nccn3)CC2)nc1 1776009556 IMMSJBSWHJLXQM-UHFFFAOYSA-N 292.318 0.751 0 40 CCAB NC(=O)c1ccc(NCC(=O)N2CCOCC2)cc1Cl 40511212 JWICSWCNARSRAF-UHFFFAOYSA-N 297.742 0.710 0 40 CCAB CC[C@@H]1CN(C(=O)CCc2c(C)nc(C)[nH]c2=O)CCO1 73913247 SJTAENCTGGZKRV-GFCCVEGCSA-N 293.367 0.957 0 40 CCAB Cc1ccc(C(=O)N[C@@H](C)Cn2cncn2)c(=O)[nH]1 75123954 IPCRSGAQGUKOLR-VIFPVBQESA-N 261.285 0.093 0 40 CCAB O=C1CN(Cc2ccccc2)C(=O)[C@]2(CCOC2)N1 1888842686 RTTRAQDNDURUFO-CQSZACIVSA-N 260.293 0.304 0 40 CCAB CC(=O)N1CC(C)(NC(=O)c2cc3cccn3cn2)C1 1548449110 NHNKGIWOFWILRI-UHFFFAOYSA-N 272.308 0.685 0 40 CCAB CS(=O)(=O)N1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 19572533 SQEPXEYASAOAHF-FRRDWIJNSA-N 270.398 0.776 0 40 CCAB Cc1noc(CCC(=O)N2CCC[C@@]2(C)C(=O)N(C)C)n1 19746527 FFPKPRKVCAEFGR-AWEZNQCLSA-N 294.355 0.780 0 40 CCAB C[C@@](O)(CNS(=O)(=O)C1CC1)Cc1ccco1 206617313 FOJLGQSLDJZKPY-NSHDSACASA-N 259.327 0.655 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CC[C@@H]1NC(=O)NC1=O 12903744 FJDJOLPKPDGCRI-UTLUCORTSA-N 267.329 0.670 0 40 CCAB C[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)c1ccccc1 104136668 DODBYKOKOIJMOJ-PWSUYJOCSA-N 261.325 0.423 0 40 CCAB CNS(=O)(=O)c1ccc(NC(=O)c2cnn(C)c2)cc1 2763929 CYFCZLKERFKVCD-UHFFFAOYSA-N 294.336 0.581 0 40 CCAB COc1ccc(SCC(=O)N2CCNC(=O)C2)cc1 12846727 HKYHCNWAPGSTKW-UHFFFAOYSA-N 280.349 0.746 0 40 CCAB COCCNC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 36644329 HHYPVKBILJFLTD-KWQFWETISA-N 258.343 0.203 0 40 CCAB O=C1COC2(CCN(C(=O)CCc3ccc[nH]3)CC2)CN1 1565544750 PVPVOOGLRUKQGT-UHFFFAOYSA-N 291.351 0.455 0 40 CCAB COc1ccc2nc(NC(=O)Cn3cnnn3)sc2c1 4772584 YMPNLFIJNPPXLY-UHFFFAOYSA-N 290.308 0.930 0 40 CCAB CN1CCN(NC(=O)C(=O)Nc2ccccc2Cl)CC1 8737506 FVPKZXOMCBUNEB-UHFFFAOYSA-N 296.758 0.557 0 40 CCAB CNC(=O)C(=O)NC[C@H](c1cccn1C)N1CCCC1 11898293 JRNISSBGKVBQEP-GFCCVEGCSA-N 278.356 0.024 0 40 CCAB COc1ncccc1C(=O)NCCNc1cnccn1 40512324 XMMDGFYWCIPGRC-UHFFFAOYSA-N 273.296 0.722 0 40 CCAB CON(C)C(=O)Cn1c(C)nc2ccccc2c1=O 32795087 LVIDQYAVJLUQBZ-UHFFFAOYSA-N 261.281 0.725 0 40 CCAB CC(C)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 488821 NBINFMFHODHQHK-XHSYRHOGSA-N 251.282 0.509 0 40 CCAB Cc1csc(CNC(=O)Cn2ccccc2=O)n1 42037936 WLSFKCBIABRCAF-UHFFFAOYSA-N 263.322 0.930 0 40 CCAB Cc1ccc(F)cc1NC(=O)CN(C)S(C)(=O)=O 22606752 XRAFKNYODMUBNT-UHFFFAOYSA-N 274.317 0.964 0 40 CCAB O=S(=O)(NCC1(O)CCOCC1)c1cccs1 77193481 OWOGEMNOTXSMCA-UHFFFAOYSA-N 277.367 0.568 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2ccncc2)N2NN=NC2=N1 71571 RLLHJBCEADFILX-SECBINFHSA-N 257.257 0.439 0 40 CCAB O=C(N[C@@H](CO)C(=O)O)c1ccccc1OC(F)F 119265 ZASNOUFYNITKER-ZETCQYMHSA-N 275.207 0.463 0 40 CCAB CCOC(=O)N(C)CC(=O)NCCCn1cccn1 47865134 RGGDRZPEAJURKI-UHFFFAOYSA-N 268.317 0.478 0 40 CCAB CN(C)C[C@@H]1CC2(C[C@H](CN(C)C)C1=O)OCCO2 1717643 HUKZKSRXCLONOL-TXEJJXNPSA-N 270.373 0.448 0 40 CCAB NC(=O)Cn1cc(C(=O)NCCC2CCCCC2)nn1 79507994 BHGGKJUTFLAUDC-UHFFFAOYSA-N 279.344 0.464 0 40 CCAB O[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@H]1O 4097640 JKZMYBLUKAMPKM-XDQVBPFNSA-N 287.315 0.749 0 40 CCAB biogenic,in-vitro CCN(CC)C[C@H](O)Cn1cnc2c(S)ncnc21 6382418 XJAZSMMQNWCKHE-VIFPVBQESA-N 281.385 0.818 0 40 CCAB NC[C@H]1CC[C@@H](C(=O)N[C@H]2COc3ccccc32)O1 94572266 PDSMYCLWNKXJTH-CDMKHQONSA-N 262.309 0.743 0 40 CCAB COc1ccc(OC)c(N2C[C@@H](C(N)=O)CC2=O)c1 8266956 KVWMFICFWCHVKN-QMMMGPOBSA-N 264.281 0.542 0 40 CCAB COCCCN[C@@H](CC(=O)Nc1ccccc1O)C(=O)O 8486721 MWPSKQQSEJIWQA-NSHDSACASA-N 296.323 0.800 0 40 CCAB COC(=O)[C@@H]1C(=O)CC(=O)[C@H](C(=O)OC)C1(C)C 100740702 YSNJGUXNHJHWJZ-DTORHVGOSA-N 256.254 0.133 0 40 CCAB biogenic O=C1CCCN1CC(=O)N1CCC[C@@H](c2ccn[nH]2)C1 72282774 RWFFHHLZUICSOP-LLVKDONJSA-N 276.340 0.738 0 40 CCAB CCN(CC(=O)NC(=O)NC)Cc1ccc2c(c1)OCO2 11351457 NOBZNTIXPPBRDT-UHFFFAOYSA-N 293.323 0.693 0 40 CCAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C1=O 100171854 GECUPEFDFNABPH-RSUWNVLCSA-N 285.299 0.800 0 40 CCAB COCCN(CCOC)CC(=O)N(C)Cc1ccco1 60992547 XYRYISDHVIIHNF-UHFFFAOYSA-N 284.356 0.833 0 40 CCAB Cc1nc(N2CCCC2)ncc1-c1cc(=O)n2ncnc2[nH]1 101451710 XNSLIBJIFYPDLM-UHFFFAOYSA-N 297.322 0.783 0 40 CCAB Cc1cccc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)n1 108533810 HFONVZVAROAEMR-KBPBESRZSA-N 275.352 0.935 0 40 CCAB O=C(c1cn(CCN2CCCCC2)nn1)N1CCCO1 12303655 XLHYPYJMJTWIPT-UHFFFAOYSA-N 279.344 0.542 0 40 CCAB Nc1ccc(S(=O)(=O)O)c(NCCC(=O)O)c1 21992231 YLVKVGAKZMEMIU-UHFFFAOYSA-N 260.271 0.402 0 40 CCAB Cc1cccc(C)c1N(CC(N)=O)S(C)(=O)=O 22273682 WXYGOIHZZDYARK-UHFFFAOYSA-N 256.327 0.555 0 40 CCAB CC(C)CCNC(=O)NC(=O)CSc1nncn1C 3396625 MUBMIJXEPBECDN-UHFFFAOYSA-N 285.373 0.779 0 40 CCAB O=C(NCc1cccc(C(=O)O)c1)N[C@H]1CCOC1 94889528 UGHRILGBKDBGAY-NSHDSACASA-N 264.281 0.973 0 40 CCAB O=C(O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 4200398 RQYMWYINDFFWEU-ZDUSSCGKSA-N 276.248 0.301 0 40 CCAB COC(=O)N[C@@H](C(=O)c1ccccc1)N1CCOCC1 26770657 XKCAVAJHSHJINZ-CYBMUJFWSA-N 278.308 0.884 0 40 CCAB Cn1nnnc1SCC(=O)NC(=O)c1ccccc1 4807657 JILVPTYHVDDPII-UHFFFAOYSA-N 277.309 0.259 0 40 CCAB CCCCn1nnnc1CSc1ncc(CO)n1C 90243876 CADRAKROKZDIIZ-UHFFFAOYSA-N 282.373 0.991 0 40 CCAB COc1cccc(Cn2nnc3c(O)ncnc32)c1 15828763 ZYTHQDYCKKHWLF-UHFFFAOYSA-N 257.253 0.984 0 40 CCAB Cn1ncc2c(N[C@H]3CCc4ncnn4C3)ncnc21 69700017 PCEUVPPHBPTZMZ-QMMMGPOBSA-N 270.300 0.382 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)COc1ccccc1 88373715 GAOXIUIFBGIBND-NSHDSACASA-N 265.265 0.377 0 40 CCAB CC(C)OC[C@H](O)Cn1c(-c2cccnc2)noc1=O 95975433 DXVIWUCZAGAPHB-LLVKDONJSA-N 279.296 0.684 0 40 CCAB O=C(N[C@@H]1CCCn2ncnc21)c1n[nH]c2c1CCC2 75108259 PUJVOYMHPHPJPP-SNVBAGLBSA-N 272.312 0.755 0 40 CCAB C[C@H](NC(=O)N1CCCN(C)CC1)c1nncn1C 89913917 XPNNHUBKLMIKMQ-JTQLQIEISA-N 266.349 0.223 0 40 CCAB C[C@H](NC(=O)N[C@H](C)Cn1cccn1)c1nncn1C 89904358 NJMDJCKIJQZLQH-ZJUUUORDSA-N 277.332 0.461 0 40 CCAB c1cnc(N2CCO[C@H]3CN(Cc4cccnc4)C[C@H]32)nc1 63527434 BUEVDTPCRWHTFW-CABCVRRESA-N 297.362 0.961 0 40 CCAB CC(=O)N(c1ncccn1)S(=O)(=O)c1ccc(N)cc1 34126085 PNEIEYJEFQPQTO-UHFFFAOYSA-N 292.320 0.801 0 40 CCAB CN(C)C(=O)[C@]12CCCNC[C@H]1CN(c1ncccn1)C2 306126813 FFZUXRBCUDWTQD-WFASDCNBSA-N 289.383 0.371 0 40 CCAB CC(=O)N(C1CCC(NCC(=O)O)CC1)C1CC1 79418410 HEUWBVINJBPYAM-UHFFFAOYSA-N 254.330 0.983 0 40 CCAB COCCN1C(=O)CCc2cc(OCCN)ccc21 218800804 FFFSSABCBQFKFC-UHFFFAOYSA-N 264.325 0.950 0 40 CCAB O=C(NCc1nnc2n1CCCC2)c1ccccn1 41141070 RPZZDCVLBMICPI-UHFFFAOYSA-N 257.297 0.939 0 40 CCAB Cc1noc(C2CN(CC(=O)Nc3cccnc3)C2)n1 49482669 IZXHLUYOWNTWHU-UHFFFAOYSA-N 273.296 0.811 0 40 CCAB C[C@@H]1CN(c2ncnc3c2NC(=O)CN3)C[C@@H](C)O1 41121659 YINXZDUFSWQANN-HTQZYQBOSA-N 263.301 0.454 0 40 CCAB Cc1ccc(F)cc1NC(=O)C(=O)NC[C@@H](C)O 42646097 FVNRMPNBLLKVHC-MRVPVSSYSA-N 254.261 0.570 0 40 CCAB COCCn1nnc(C(=O)O)c1Br 225767129 PBTLDFQPZQKEJV-UHFFFAOYSA-N 250.052 0.385 0 40 CCAB Cc1ccc(NC[C@@H]2CO[C@@]3(CNCCOC3)C2)nn1 96078497 ILXBVBMHANGOOD-TZMCWYRMSA-N 278.356 0.592 0 40 CCAB O=C(c1ccco1)N1CCO[C@@H]2CNCC[C@@H]2C1 96249871 GHESSZVFOQRQLY-ZYHUDNBSSA-N 250.298 0.730 0 40 CCAB NS(=O)(=O)c1ccc(N2CCC[C@H](CCO)C2)cc1 51895111 SNYLKKUISIHBJW-LLVKDONJSA-N 284.381 0.933 0 40 CCAB CCOC[C@H]1CN(S(=O)(=O)C2CC2)Cc2ccnn2C1 96188954 SCNNZOKVCIDPOU-NSHDSACASA-N 299.396 0.844 0 40 CCAB CN(C)CCN1CCO[C@H]2CN(C(=O)c3ccoc3)C[C@H]21 96054303 KPXAPHVOEVYTPP-KGLIPLIRSA-N 293.367 0.366 0 40 CCAB CC(C)(C)OC(=O)N[C@@]1(CN)C[C@@H]1CS(C)(=O)=O 96525612 KNLOGSRVAIWECG-LDYMZIIASA-N 278.374 0.273 0 40 CCAB COC[C@@H]1CN(Cc2cnn(C)c2)Cc2cnn(C)c21 96060008 ODUVKQLVRTUHLX-ZDUSSCGKSA-N 275.356 0.899 0 40 CCAB COCCNC(=O)N1CCC(Oc2ccc(C)nn2)CC1 96119453 CBZWNZJBTRAJAD-UHFFFAOYSA-N 294.355 0.984 0 40 CCAB COc1ccc(-n2c(C)cc(=O)n(CC(=O)O)c2=O)cc1 98063839 LYEWSCMNASEXNP-UHFFFAOYSA-N 290.275 0.401 0 40 CCAB O=C(CN1CCOCC1)N1CCC[C@H](c2ccncn2)C1 257232509 GLDBZVKALBAZBV-ZDUSSCGKSA-N 290.367 0.515 0 40 CCAB O=C(CC1CCCC1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257214537 CMJPGQDHIZHMSM-IIAWOOMASA-N 296.411 0.907 0 40 CCAB COc1ccc(C)cc1CC(=O)N1C[C@@H](O)[C@H](N(C)C)C1 257311866 ULIMAKWHNJOZCA-ZIAGYGMSSA-N 292.379 0.679 0 40 CCAB O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(CNC2)C1 604381638 IQTDCZFBIUHJCF-CQSZACIVSA-N 287.363 0.185 0 40 CCAB biogenic,in-vitro Cn1ncc2c(=O)n(Cc3cc4n(n3)CCCC4)cnc21 651183712 NDAORZMVSKLRPT-UHFFFAOYSA-N 284.323 0.711 0 40 CCAB Cc1cccc(OC[C@@]2(O)COCCN(CC(=O)O)C2)c1 585269463 VLHKSBGXFOEFAA-HNNXBMFYSA-N 295.335 0.522 0 40 CCAB C[C@@H](OC(=O)c1cccc(O)c1)C(=O)N1CCNC1=O 29994851 SMMGABGBULRTJE-MRVPVSSYSA-N 278.264 0.489 0 40 CCAB CN1N=C(C(=O)NC[C@H](c2ccco2)N(C)C)CCC1=O 44895486 NFYHSTJPABRALR-LLVKDONJSA-N 292.339 0.607 0 40 CCAB CC(C)CS(=O)(=O)C1CN(C(=O)c2ccncc2)C1 96379905 PAMDIAWAXUGHPW-UHFFFAOYSA-N 282.365 0.977 0 40 CCAB CCOC(=O)C1=C(CN2CCCCC2)NC(=O)NC1 57873107 PTIWYJKDALJDJY-UHFFFAOYSA-N 267.329 0.602 0 40 CCAB CN(C)CCC1CCN(S(=O)(=O)c2c[nH]cn2)CC1 95939429 XCGPPHVTTXHGBS-UHFFFAOYSA-N 286.401 0.762 0 40 CCAB C[C@@H]1Cc2nc(SCC(N)=O)n(C)c(=O)c2S1 427793 IXXKLXBLNQSSFP-RXMQYKEDSA-N 271.367 0.394 0 40 CCAB CN(C)C(=O)[C@H]1NCCC[C@H]1NC(=O)OC(C)(C)C 261508037 PCTNQJKTWVSKAH-ZJUUUORDSA-N 271.361 0.720 0 40 CCAB O=C(O)Cc1ccc(-n2nnc3c(O)nnc(O)c32)cc1 16958838 ZUDGBFUHSIHDKS-UHFFFAOYSA-N 287.235 0.249 0 40 CCAB Cc1nccn1CCNC(=O)[C@@H]1CN2CCC1CC2 19288176 CGTPRNLHWFDFCC-CYBMUJFWSA-N 262.357 0.650 0 40 CCAB COc1ccc([C@H]2[C@@H](O)[C@@H](O)[C@H](C)N2C)cc1OC 5723509 WCNPJVPXLWJQIR-PWURMNTRSA-N 267.325 0.801 0 40 CCAB biogenic Cc1cc(C)n(C[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)n1 19573587 OLSCEOJABUTTEM-SNVBAGLBSA-N 299.396 0.393 0 40 CCAB CC(=O)Nc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1 5251646 OHYUTLGBKZIXJZ-UHFFFAOYSA-N 272.264 0.981 0 40 CCAB Cc1nn(C)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 12015729 GOGVTOSFHRDIIC-UHFFFAOYSA-N 294.336 0.628 0 40 CCAB NCCNS(=O)(=O)Cc1ccc(Br)cc1 95432001 BZYPFCGZWUATQO-UHFFFAOYSA-N 293.186 0.827 0 40 CCAB CN1c2ccccc2N(CCNC(=O)C2CC2)S1(=O)=O 253472163 JWLAHJWDMGYNHO-UHFFFAOYSA-N 295.364 0.714 0 40 CCAB CN1CCN(C)C2(CCN(C(=O)C3(F)CCC3)CC2)C1=O 1565546281 YCMILTMGFFPVBU-UHFFFAOYSA-N 297.374 0.644 0 40 CCAB CC(C)NC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1 3616442 FQOKWDSNXXXCER-UHFFFAOYSA-N 269.389 0.936 0 40 CCAB COCC(=O)Nc1cc2c(cc1C)N(C)S(=O)(=O)N2C 575612465 MNQPEPARDSIPFH-UHFFFAOYSA-N 299.352 0.711 0 40 CCAB CC1CCN(CCNC(=O)[C@@H](C)n2cncn2)CC1 40534679 HKNHOZQFKPHYSU-GFCCVEGCSA-N 265.361 0.687 0 40 CCAB COCC(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1 40542332 BYCHKGQKFDEQAS-UHFFFAOYSA-N 298.289 0.896 0 40 CCAB CN(C)C(=O)c1ccc2c(=O)n(C)c(S)nc2c1 102364316 ARYBFNCSIBRRLX-UHFFFAOYSA-N 263.322 0.924 0 40 CCAB CN(C)C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 102382224 AYQMWMHKOGXDJB-FSZOTQKASA-N 262.309 0.272 0 40 CCAB NC(=O)CN1CCN(Cc2ccccc2Cl)CC1 23477065 UHPLAXSVDCGOLP-UHFFFAOYSA-N 267.760 0.943 0 40 CCAB COC(=O)[C@@H](c1ccccc1Cl)N1CCNC(=O)C1 22910733 PGXSYCPMGPBJOW-GFCCVEGCSA-N 282.727 0.986 0 40 CCAB CCn1nnc2cc(C(=O)N3CCNC(=O)C3)ccc21 23419030 RQHGJAJTPGHZRC-UHFFFAOYSA-N 273.296 0.023 0 40 CCAB CCCC(=O)NC(=S)Nc1nnn(CCC)n1 568954 BCDIUYNJNDLOSR-UHFFFAOYSA-N 256.335 0.696 0 40 CCAB CNC(=O)[C@H](Cc1cccc(F)c1)n1nnnc1C 78597286 IKVFFJSYIMHDRV-NSHDSACASA-N 263.276 0.650 0 40 CCAB COC(=O)C(=O)[C@@](F)(C(=O)OC)[C@H](OC(C)=O)C(C)C 1676011 RSYSWZRHRYIUNQ-SKDRFNHKSA-N 292.259 0.198 0 40 CCAB CC(C)NC(=O)CS(=O)(=O)c1ccc(N)cc1 1726547 OQSARQPMRYLASR-UHFFFAOYSA-N 256.327 0.567 0 40 CCAB CC[C@H](CO)NC[C@H](O)COc1ccc(C(C)=O)cc1 2684799 BJZSKZVIWNGLGH-KGLIPLIRSA-N 281.352 0.989 0 40 CCAB O=C(O)[C@H]1CN(C(=O)[C@@H]2COc3ccccc3C2)CCO1 43701094 XAVKTWHJDUAPTJ-WCQYABFASA-N 291.303 0.550 0 40 CCAB Cc1ccc(CC(=O)N2CCO[C@H](C(=O)O)C2)cc1 43700934 OMXUPBLOPULRQB-LBPRGKRZSA-N 263.293 0.850 0 40 CCAB N[C@@H](Cc1c(F)c(F)c(O)c(F)c1F)C(=O)O 1621648 KFUSMUNGVKVABM-VKHMYHEASA-N 253.151 0.903 0 40 CCAB CCC[C@](C)(NC(=O)COC[C@H]1CCCO1)C(=O)O 95424452 SVQMEFRJZBJMSW-MFKMUULPSA-N 273.329 0.942 0 40 CCAB C/C(N)=C/C(=O)OCCCCOC(=O)/C=C(/C)N 100115703 DFUXQARZEWMFLQ-XOHWUJONSA-N 256.302 0.578 0 40 CCAB CCOc1ncccc1NC(=O)N1CCNC(=O)C1 44952346 AEYBEIPPBPHVNP-UHFFFAOYSA-N 264.285 0.444 0 40 CCAB Cc1ccnc(OCC(=O)Nc2ccc(C(N)=O)cc2)n1 56906925 FMIPHDDFDZSNEQ-UHFFFAOYSA-N 286.291 0.901 0 40 CCAB CC[C@H](C)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29201589 BBDURXNJPGIKFH-UWVGGRQHSA-N 262.375 0.573 0 40 CCAB C[C@@H](CNS(=O)(=O)c1ccccc1)N1CCOCC1 24681591 RRILSSWZSXOUCX-LBPRGKRZSA-N 284.381 0.686 0 40 CCAB C[C@@H](NC(=O)NCCNc1ncccn1)[C@@H]1CCCO1 46972269 IYJCNRAVIXMLHJ-MNOVXSKESA-N 279.344 0.755 0 40 CCAB O=S(=O)(C[C@H]1CCOC1)NC[C@H](O)c1ccccc1 84522526 PMYGPSMPQNYSDX-AAEUAGOBSA-N 285.365 0.676 0 40 CCAB CCc1ncncc1C(=O)NCCN1C[C@H](C)O[C@H](C)C1 65447596 CTNOBRUWFAXYBE-TXEJJXNPSA-N 292.383 0.878 0 40 CCAB Cn1cnc(S(=O)(=O)N2CC[C@]3(CCOC3)C2)c1 96462482 UAXRBECCUUYOLO-NSHDSACASA-N 271.342 0.221 0 40 CCAB O=C(CCNc1nc(Cl)nc2[nH]cnc12)NCCCO 9577182 QWICUHGACQKXRN-UHFFFAOYSA-N 298.734 0.307 0 40 CCAB C[C@H]1CN(C(=O)NCCCN2C(=O)CCC2=O)C[C@H](C)O1 71879907 ZMYLSNRRLKASJB-QWRGUYRKSA-N 297.355 0.344 0 40 CCAB CSCC[C@H](N)C(=O)N(C)CC1CCN(C)CC1 63122302 KCTBIUJZTDGPME-LBPRGKRZSA-N 273.446 0.867 0 40 CCAB COCc1nc(CN(CC(N)=O)C(C)C)cs1 95404829 ISVKWOYMFGGLOH-UHFFFAOYSA-N 257.359 0.985 0 40 CCAB C[C@@H]1O[C@H](C)[C@H](C(=O)N2CCCN(CC(=O)O)CC2)[C@@H]1C 87208565 AWYPYRMUTLSTFJ-GFQSEFKGSA-N 298.383 0.665 0 40 CCAB Cc1cc(NC(=O)[C@H](C)N[C@@H]2CCc3ncnn3C2)no1 69534770 YKKNDWWCNHNZRT-VHSXEESVSA-N 290.327 0.506 0 40 CCAB COCCN1CCN(Cc2nccn2C(F)F)CC1=O 91813282 QILVNGKVNVNDGF-UHFFFAOYSA-N 288.298 0.569 0 40 CCAB COC(=O)[C@H](C)OC(=O)c1nc2nccc(C)n2n1 8762045 DYWDMERZCXGCGU-ZETCQYMHSA-N 264.241 0.151 0 40 CCAB CCCCCNS(=O)(=O)c1nnc(NC(C)=O)s1 36182729 OHHWAYNWMLNSMH-UHFFFAOYSA-N 292.386 0.965 0 40 CCAB COCCNC(=O)c1nn(C)c(C)c1Br 32648444 LPILQVYBDZSFIV-UHFFFAOYSA-N 276.134 0.867 0 40 CCAB COC[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218536722 ZOMIGFUFSAILRV-SDDRHHMPSA-N 273.329 0.680 0 40 CCAB COCCNc1cc([C@@H]2CN(C)CCO2)nc(C)n1 72386654 QVKDZJKCUHDRTG-LBPRGKRZSA-N 266.345 0.846 0 40 CCAB O=C(/C=C/c1ccoc1)N[C@@H](Cc1cnc[nH]1)C(=O)O 36692417 UNAMZFSMAXSMHH-GXFZAYBSSA-N 275.264 0.828 0 40 CCAB CCC1(CNC(=O)NC[C@H]2CN(C)CCN2C)CC1 78358530 FXWBSZMTNVDVLX-LBPRGKRZSA-N 268.405 0.722 0 40 CCAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NC2CC2)s1 222609127 FDUSWTSYBWOOJJ-UHFFFAOYSA-N 290.370 0.573 0 40 CCAB NCCCCCCNC(=S)N[C@H]1C=CS(=O)(=O)C1 40167846 MVFFXHYBFXSHJZ-JTQLQIEISA-N 291.442 0.280 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)NCc1cccnc1 225649237 VHAFBLUZIQEXIQ-UHFFFAOYSA-N 273.292 0.719 0 40 CCAB CC1(C)S[Sn]2N[C@H]1C(=O)O2 196001340 SWBJMKWTMGOCQM-DFWYDOINSA-L 264.902 0.012 0 40 CCAB Cn1nc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21 82310322 PCUHOKQWBJCBQJ-SECBINFHSA-N 293.348 0.490 0 40 CCAB CCOC[C@H]1CCC2(CCNCC2)N1S(C)(=O)=O 96217046 NDLMTSLEPKURKE-LLVKDONJSA-N 276.402 0.569 0 40 CCAB CNC(=O)[C@H]1CN(CC2CCC2)CCN(C(C)=O)C1 257332298 XWRFURBBNIMLFP-ZDUSSCGKSA-N 267.373 0.313 0 40 CCAB CCn1cc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)cn1 257320918 VZGOWASLKAPVEW-JHJVBQTASA-N 289.339 0.594 0 40 CCAB O=C(O)CCn1nccc1I 253393525 YIFYXTGCTJMJIA-UHFFFAOYSA-N 266.038 0.962 0 40 CCAB CCOCc1nnc2n1CCN(CC(=O)N(C)C)[C@H]2C 585097025 GRGOUHCINAMZPH-JTQLQIEISA-N 281.360 0.279 0 40 CCAB CCCNC(=O)NCCS(=O)(=O)NCC1CCC1 69041862 SXTRMMVFUFYUNO-UHFFFAOYSA-N 277.390 0.415 0 40 CCAB CCc1ccc(C(=O)NCCCNS(C)(=O)=O)cc1 31217170 UMNBRFOTMHVUGJ-UHFFFAOYSA-N 284.381 0.918 0 40 CCAB CNS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCO2)cc1 40498969 FVUGUBWCKZSQDO-LBPRGKRZSA-N 298.364 0.390 0 40 CCAB CC(C)NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 57484036 QYAHHAIKSMVPJB-UHFFFAOYSA-N 289.379 0.969 0 40 CCAB CCn1cc(NC(=O)Nc2nccn(C)c2=O)cn1 97113811 LGYNNQJYKVNOPQ-UHFFFAOYSA-N 262.273 0.641 0 40 CCAB NC(=O)CN1CCCC[C@@H]2[C@H]1CCCN2C1CCOCC1 1615190085 CGBLREDRXBQUEB-HUUCEWRRSA-N 295.427 0.970 0 40 CCAB Cn1c(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)cc(=O)n(C)c1=O 5059089 WCWJCTRLOWHBFF-IVZWLZJFSA-N 277.324 0.459 0 40 CCAB CC(=O)OCCOCn1cnc2c(Cl)nc(N)nc21 5857097 RAEGIEVTUAVTJO-UHFFFAOYSA-N 285.691 0.599 0 40 CCAB in-vitro O=c1n(Cn2nnc3ccccc32)ncc2cccn12 12156174 XUJULJZUKRRRSJ-UHFFFAOYSA-N 266.264 0.747 0 40 CCAB Cc1cnc(C(=O)N2CC[C@H](n3ccnn3)C2)cn1 206930669 MODWPQRMSUMKTP-JTQLQIEISA-N 258.285 0.464 0 40 CCAB CN1CC[C@H](N2CCC[C@@H](COc3ncccn3)C2)C1=O 1848766354 PRTSTGMHKQWTLC-OLZOCXBDSA-N 290.367 0.798 0 40 CCAB CO[C@@H]1CCN(Cc2ncc[nH]2)C[C@H]1CC(N)=O 2037936703 UVIAWFZECDKWPG-NXEZZACHSA-N 252.318 0.122 0 40 CCAB O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]12 1565544136 DSHBULJIVDRSGC-VHSXEESVSA-N 295.314 0.370 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)c3csnn3)C[C@@H]2C1=O 1565554650 CZRGJRGSWWTREM-ZJUUUORDSA-N 294.380 0.725 0 40 CCAB CC(=O)N1C[C@@H]2COC[C@@H](C(=O)N3CCC(F)CC3)[C@@H]2C1 2055715764 ICCSPADHBKMBQZ-MRVWCRGKSA-N 298.358 0.688 0 40 CCAB CN1N=C(C(=O)NCCCN2CCCC2)CCC1=O 40480780 SNNPISBALIZOPN-UHFFFAOYSA-N 266.345 0.197 0 40 CCAB CCCN(CCC)CC(=O)c1c(N)n(CC)c(=O)[nH]c1=O 40468749 NPIVZLIWBNYHGD-UHFFFAOYSA-N 296.371 0.443 0 40 CCAB Cc1cccc2ncn([C@H]3CS(=O)(=O)C[C@@H]3O)c(=O)c12 32587311 JYSBLLXVVPPEFA-QWRGUYRKSA-N 294.332 0.035 0 40 CCAB CC(=O)OCn1c(=O)n(COC(C)=O)c2ccccc21 365339 AZKMMEBJAUGYQJ-UHFFFAOYSA-N 278.264 0.844 0 40 CCAB CCCn1nnnc1COc1cc(OC)ccc1C(N)=O 32837629 FXYNPEHCZIJAKW-UHFFFAOYSA-N 291.311 0.770 0 40 CCAB O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc2ccccc2n1 22176556 RKTLPZKLLRRSPC-GWCFXTLKSA-N 286.287 0.895 0 40 CCAB NC1CCN(S(=O)(=O)Cc2ccccc2)CC1 22143095 KBLPBARVTPBUNQ-UHFFFAOYSA-N 254.355 0.940 0 40 CCAB in-vitro COCCN1CCN(CC(=O)NCc2ccco2)CC1 22917303 VDAVICSGTKTLCJ-UHFFFAOYSA-N 281.356 0.160 0 40 CCAB O=C1CN(C(=O)COc2ccc(F)cc2Cl)CCN1 23420096 JGGDAYUPRYNGFC-UHFFFAOYSA-N 286.690 0.816 0 40 CCAB COc1ccc(CCNC(=O)NCCCC(N)=O)cc1 47616390 DVXSQSIJFWGBGA-UHFFFAOYSA-N 279.340 0.802 0 40 CCAB CCOC(=O)[C@H](C)S(=O)(=O)c1snnc1C 1385574 BDRLNAHTXUAMHL-LURJTMIESA-N 264.328 0.572 0 40 CCAB N[C@H](C(=O)O)C12CC3CC(C1)CC([C@@H](N)C(=O)O)(C3)C2 4747294 JOQCTWDVUPQENU-KTARAFJVSA-N 282.340 0.397 0 40 CCAB O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3F)[C@@H]2C1 6719299 HJEYAXKTAGZZNO-PSASIEDQSA-N 286.353 0.686 0 40 CCAB C[S@@](=O)c1ccc(C(=O)O[C@H]2CCOC2=O)cc1 56824947 CEJNJJNEAQZHJU-YPMLDQLKSA-N 268.290 0.896 0 40 CCAB COCCCN[C@H](CC(=O)Nc1ccccc1O)C(=O)O 8486723 MWPSKQQSEJIWQA-LLVKDONJSA-N 296.323 0.800 0 40 CCAB CC(C)N(C)S(=O)(=O)N[C@H](C)Cn1cccn1 44937310 PCXAAUVAKZCILJ-SNVBAGLBSA-N 260.363 0.446 0 40 CCAB CC(C)[C@@H](C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 28841089 SWTSOCOSJHPWHE-SNVBAGLBSA-N 289.335 0.851 0 40 CCAB COc1ccc(S(=O)(=O)NCCC(=O)O)cc1F 11804149 IKNCFLBJOIZDAR-UHFFFAOYSA-N 277.273 0.587 0 40 CCAB Cc1c(-c2ccnc3nc(CCC(=O)O)nn23)cnn1C 12399054 BAEUXSMIJKWFFA-UHFFFAOYSA-N 286.295 0.850 0 40 CCAB O=C(COC(=O)c1ccc2c(c1)OCCO2)NC1CC1 3247805 WMDPSRFAQDWLCF-UHFFFAOYSA-N 277.276 0.893 0 40 CCAB CNC(=O)[C@@H]1CCCN(c2nc3ccccc3c(=O)[nH]2)C1 72275451 AEYCZZWPRSEQBS-SNVBAGLBSA-N 286.335 0.886 0 40 CCAB O=C1NCCCC[C@H]1NS(=O)(=O)c1ccccc1F 37989553 CAPZQFZZHFHKFP-SNVBAGLBSA-N 286.328 0.773 0 40 CCAB CS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C1=O 49443588 HCKMFGMZTIPCHU-NSHDSACASA-N 268.338 0.337 0 40 CCAB C[C@]1(NS(=O)(=O)c2cccs2)CCS(=O)(=O)C1 7304222 JSEBDIOSWTXWIH-VIFPVBQESA-N 295.407 0.604 0 40 CCAB CS(=O)(=O)CCN1CCCC[C@H]1Cn1cncn1 71877011 NUSOZNLEWBDMOM-NSHDSACASA-N 272.374 0.177 0 40 CCAB CC(C)(C)OC(=O)N1CCC(C(=O)OCC(N)=O)CC1 17898165 RTQAJJFFTKYMTK-UHFFFAOYSA-N 286.328 0.662 0 40 CCAB Cc1ccc(OC[C@H](O)Cn2cnc([S@@](C)=O)n2)cc1 95974849 SDXHJLAWDRWCTM-GIPWTMENSA-N 295.364 0.764 0 40 CCAB CC(=O)SCCS(=O)(=O)CCSC(C)=O 22052151 LDRPLQMZIDPXAM-UHFFFAOYSA-N 270.397 0.961 0 40 CCAB in-vitro COCCNC(=O)C(=O)NCc1ccccc1OC(C)C 408707278 MEVYPQITPHNKCN-UHFFFAOYSA-N 294.351 0.853 0 40 CCAB CS[C@@H](CO)[C@@H](C)Nc1ccc2nnc(C)n2n1 89740952 CPJRXNJPHYFEJO-APPZFPTMSA-N 267.358 0.957 0 40 CCAB C[C@@H]1CCCN(CCNc2ncccc2S(N)(=O)=O)C1 89929804 DSGPSJBYTKZJCP-LLVKDONJSA-N 298.412 0.873 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCCCCCO 170387395 BIXCLZPLOHRXBP-NEPJUHHUSA-N 270.373 0.960 0 40 CCAB COc1ccccc1NC(=O)C[C@H](NCCN)C(=O)O 32573518 QHQQCQNXCPFTSM-JTQLQIEISA-N 281.312 0.025 0 40 CCAB NC(=O)CC[C@@H](C(=O)O)N1Cc2ccccc2C1=O 34188886 LYCUQZXAWJARBK-JTQLQIEISA-N 262.265 0.361 0 40 CCAB biogenic Cc1cc(C(=O)NCC(=O)NC2CCCCC2)n(C)n1 40757461 AYXXRBQCRUOCSU-UHFFFAOYSA-N 278.356 0.907 0 40 CCAB Cn1cccc(C(=O)NC[C@H](O)c2ccoc2)c1=O 75171566 ZOINMJUVNBAXEZ-NSHDSACASA-N 262.265 0.442 0 40 CCAB COc1ccc2nnc(C(=O)N3CCOCC3)nc2c1 46088280 AZCVOIIITWTWEF-UHFFFAOYSA-N 274.280 0.506 0 40 CCAB CC(C)CN1CC[C@H](C(=O)N2CCNC(=O)[C@@H]2C)C1 89919858 QRRHDYBAQNQLGN-RYUDHWBXSA-N 267.373 0.311 0 40 CCAB Cc1cn2nc(C(=O)O)cc2c(N2CCOCC2)n1 96516399 ZIXWMAWVPREHQL-UHFFFAOYSA-N 262.269 0.573 0 40 CCAB Cc1csc(NC(=O)N2CCC[C@H]2C(N)=O)n1 95629676 GWSGNTULTISLPD-ZETCQYMHSA-N 254.315 0.933 0 40 CCAB COC[C@@H]1CN(Cc2cnn(C)c2)Cc2nnn(C)c21 96060600 FYUNQRLYCDYPMD-NSHDSACASA-N 276.344 0.294 0 40 CCAB CCS(=O)(=O)N1CCC2(CCCC(=O)N2C)CC1 96158593 ITPYOIRNWLYONH-UHFFFAOYSA-N 274.386 0.813 0 40 CCAB CC(C)c1nnc2n1C[C@@H](NC(=O)[C@H]1COCCO1)CC2 97198794 NUOAHKOYKJCTFU-WDEREUQCSA-N 294.355 0.248 0 40 CCAB CCCSc1nc2[nH]c(C)c(CCO)c(=O)n2n1 95533214 ABMWDLPHYBSTAQ-UHFFFAOYSA-N 268.342 0.763 0 40 CCAB O=C(c1cccnc1)N1Cc2[nH]nc(COCCO)c2C1 96260214 CCOHHKCYROXZHS-UHFFFAOYSA-N 288.307 0.470 0 40 CCAB COC(=O)CCCC(=O)N(C)[C@H]1CCCN(C)C1 97378111 IWDKBRUXEHRGNX-NSHDSACASA-N 256.346 0.882 0 40 CCAB COCCN1C[C@@H]2CN(C(=O)CC(F)(F)F)C[C@@H]2C1=O 96080643 MEXKPDDLBPQWSR-BDAKNGLRSA-N 294.273 0.502 0 40 CCAB COCCC(=O)N1Cc2ccnn2[C@@H](CN(C)C)C1 248119138 MPTMUZCHMPGOPL-LBPRGKRZSA-N 266.345 0.365 0 40 CCAB CN(C)c1ccc([C@@H](O)CNS(=O)(=O)C2CC2)cc1 90611840 RPGUTRYQTROEEA-ZDUSSCGKSA-N 284.381 0.868 0 40 CCAB CCCS(=O)(=O)N1CCC[C@@](O)(CCC(=O)NC)C1 585275603 HCYQYJFBBNKTAH-GFCCVEGCSA-N 292.401 0.079 0 40 CCAB Cc1cccc(OC[C@]2(O)CCN(CC(=O)O)C2)c1 585268872 BYKOXFVITVRQSP-AWEZNQCLSA-N 265.309 0.895 0 40 CCAB O=C1NCC[C@@]12CN(Cc1cn[nH]c1)CC(F)(F)C2 585093433 WIOSXWOMKZDHGR-LLVKDONJSA-N 270.283 0.757 0 40 CCAB CS(=O)(=O)NCCOc1cc(N2CCCC2)ncn1 36708024 ZGYBHAUSLQSYTC-UHFFFAOYSA-N 286.357 0.005 0 40 CCAB Cn1cc(S(=O)(=O)N2CC(Oc3ccncc3)C2)cn1 1776008906 RPQQEGDFQTTYLK-UHFFFAOYSA-N 294.336 0.267 0 40 CCAB COC[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C1CC1 281160280 CNFKUSDMJLYJOD-GFCCVEGCSA-N 298.364 0.489 0 40 CCAB C[C@H](OC[C@@H]1CCCO1)C(=O)N1C[C@@H](N(C)C)[C@H](C)C1 107057230 JFLMOEKXVGZYCZ-ZOBORPQBSA-N 284.400 0.979 0 40 CCAB Cn1cnn(Cc2nc(Cc3ccccc3)no2)c1=O 95442520 AMENMZSAJXVJCE-UHFFFAOYSA-N 271.280 0.604 0 40 CCAB COc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OC 228501 MIPHJRZSHMVBJB-XBXARRHUSA-N 278.264 0.893 0 40 CCAB CCCC(=O)N[C@](O)(C(=O)OCC)C(F)(F)F 3138014 SRWJCYPEXYCHCF-QMMMGPOBSA-N 257.208 0.717 0 40 CCAB Cc1nn(C)cc1CN(C)S(=O)(=O)c1cnn(C)c1C 14249953 WRVXQZVILDNBJH-UHFFFAOYSA-N 297.384 0.591 0 40 CCAB COc1cc2oc(=O)ccc2cc1[C@H](O)[C@H](O)C(C)(C)O 14589862 PCSZTTAMZGNQNB-KBPBESRZSA-N 294.303 0.967 0 40 CCAB biogenic,in-vitro CS(=O)(=O)N1CC=C(C(=O)NCc2cccs2)C1 19572231 OXSAHOXBOKOVOY-UHFFFAOYSA-N 286.378 0.566 0 40 CCAB Cc1cn(CC(=O)N2CCC(CC(=O)O)CC2)nn1 19746056 MYQZDRBAICUCID-UHFFFAOYSA-N 266.301 0.300 0 40 CCAB O=C(O)CCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 169294268 DLYSCDMDBZFZGA-UUTMEEIUSA-N 251.282 0.882 0 40 CCAB CC(C)n1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 3019684 HTPHONJDSAYBMY-UHFFFAOYSA-N 298.324 0.181 0 40 CCAB NC(=O)CSc1ccc2nnc(-c3ccccn3)n2n1 4326891 AZKVOEGUIZGGRX-UHFFFAOYSA-N 286.320 0.764 0 40 CCAB Cc1cc(NC(=O)C(=O)NCc2ccncc2)no1 9344301 HACRENKFZBYIBW-UHFFFAOYSA-N 260.253 0.633 0 40 CCAB Cn1nnc2c(SCC(=O)NC3CCCC3)ncnc21 13531852 VAMXRSKDPQTJEI-UHFFFAOYSA-N 292.368 0.909 0 40 CCAB Cc1cc(N(CCOCCO)C(C)C)n2ncnc2n1 225778664 XNKFOZPDCXAXIZ-UHFFFAOYSA-N 279.344 0.656 0 40 CCAB CCS(=O)(=O)NC1CCN(C(=O)c2ccoc2)CC1 32928670 GZHAWPQYPVFXCL-UHFFFAOYSA-N 286.353 0.824 0 40 CCAB CC(C)C[C@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)C(=O)O 37430979 IZKCNDZCMWAUPF-UWVGGRQHSA-N 285.344 0.393 0 40 CCAB O=C(c1cnccn1)N1CCC2(CCNC2=O)CC1 96157718 SXJAZWOOHXJGCS-UHFFFAOYSA-N 260.297 0.219 0 40 CCAB COc1cnc(O[C@H]2CCN(Cc3noc(C)n3)C2)nc1 2087130536 VSFVRQNJUJTPNQ-JTQLQIEISA-N 291.311 0.830 0 40 CCAB CC(=O)N1C[C@H]2OC[C@H](C(=O)NCC3CCOCC3)[C@H]2C1 2055704301 FGSHMBHMBTWIHR-HZSPNIEDSA-N 296.367 0.023 0 40 CCAB Cc1cc(NC(=O)C(=O)NC[C@@]2(O)C=CCCC2)no1 606440419 RBBREDUCFATWIU-CYBMUJFWSA-N 279.296 0.509 0 40 CCAB CNc1ccccc1C(=O)N(C)[C@H]1CCS(=O)(=O)C1 42291275 NFHWEZIEZATSAE-JTQLQIEISA-N 282.365 0.987 0 40 CCAB O=C(Cn1cc(C(=O)O)ccc1=O)NC1CCCCC1 21022433 XEYTUTNANFRADW-UHFFFAOYSA-N 278.308 0.995 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)[C@H]1CC(=O)N(CC2CC2)C1 42369223 FIFPUPDHWXVPLT-AAEUAGOBSA-N 290.367 0.646 0 40 CCAB Cc1cn2c(n1)CC[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C2 97198446 YLIZOTULUXKDCU-GHMZBOCLSA-N 297.380 0.057 0 40 CCAB CSC[C@H](CCO)Nc1ccc2nnc(C)n2n1 77236749 NGFOVDIAVSDRDN-VIFPVBQESA-N 267.358 0.959 0 40 CCAB C[C@H](Oc1ccc(OC(=O)[C@@H]2COCCO2)cc1)C(N)=O 78874633 MUIGJARXVMMXHM-CABZTGNLSA-N 295.291 0.260 0 40 CCAB O=C(CN1C(=O)CCC1=O)Nc1ccc2c(c1)OCO2 3284229 YMVZYTYEYFIZMG-UHFFFAOYSA-N 276.248 0.503 0 40 CCAB O=C(COC(=O)c1ccc(O)cc1O)NC[C@@H]1CCCO1 3417774 GRGGBAFJJDDOQU-JTQLQIEISA-N 295.291 0.550 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCCCCC1 25408355 GCZKGUYTRVPUHI-CHWSQXEVSA-N 281.400 0.975 0 40 CCAB CCCOC(=O)C[C@@H]1C(=O)NCCN1Cc1cccnc1 35718289 LHDWVOSZERKDFL-CYBMUJFWSA-N 291.351 0.725 0 40 CCAB CCCNC(=O)CN1CCC[C@H](C(=O)OCC)C1 47915640 IGDJNDDURQUWHF-NSHDSACASA-N 256.346 0.788 0 40 CCAB CCOc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 3406371 NGQSPFMHSVQXSU-UHFFFAOYSA-N 284.337 0.206 0 40 CCAB CCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 20041907 OLSFXJBDGSBRPG-GFCCVEGCSA-N 298.364 0.740 0 40 CCAB COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CC1 3569810 OSDNOICPVSKHOS-UHFFFAOYSA-N 270.310 0.235 0 40 CCAB COc1ncccc1NC(=O)C1CCN(C(N)=O)CC1 49056465 ZZFNFBPSYTWWBB-UHFFFAOYSA-N 278.312 0.819 0 40 CCAB CCOc1ccc(NC(=O)C(=O)NCC(OC)OC)cc1 5250960 MCLYGQHVCHUZRG-UHFFFAOYSA-N 296.323 0.759 0 40 CCAB CCOC(=O)[C@H](C(C)=O)[C@H]1C[C@H](C)NC(=S)N1 4477958 SVHRODNXJMOHJT-NBEYISGCSA-N 258.343 0.380 0 40 CCAB C[C@H](NC(=O)C1=NN(C)C(=O)CC1)c1nnc2n1CCC2 65595470 SFLJLNYALJBCDC-QMMMGPOBSA-N 290.327 0.010 0 40 CCAB C[C@H](Cn1cccn1)OC(=O)c1ccc(=O)n(C)c1 83795693 NWTQCYLASLNYFY-SNVBAGLBSA-N 261.281 0.827 0 40 CCAB NNc1cnc2cc(S(=O)(=O)N3CCCC3)ccc2n1 15829644 CVMROEYUVPDYNF-UHFFFAOYSA-N 293.352 0.700 0 40 CCAB C[C@@H](C(=O)N1CCO[C@H](CC(=O)O)C1)n1cccn1 91292748 UCFHLHNHKMRBFH-VHSXEESVSA-N 267.285 0.146 0 40 CCAB CC[C@@H](CO)NC(=O)N[C@H]1CCN(c2ccccc2)C1=O 69476117 YXLJAYSMNQZJMI-AAEUAGOBSA-N 291.351 0.862 0 40 CCAB CC[C@@H]1CN(CC(=O)N2CCC2)CCN1CCOC 69840653 QNJRBDRDEKWDNE-CYBMUJFWSA-N 269.389 0.261 0 40 CCAB NC(=O)[C@H]1COCCN1Cc1ccc(F)cc1F 92230058 PYHDIMDAJGSOIQ-LLVKDONJSA-N 256.252 0.651 0 40 CCAB CNC(=O)c1cccnc1N1CCOC[C@H](CN(C)C)C1 72164674 UGTPTTNLYNKCAP-GFCCVEGCSA-N 292.383 0.456 0 40 CCAB CCOc1ncccc1CNC(=O)[C@H]1CCC(=O)NC1 71185526 CMHYKUCRECDHAX-JTQLQIEISA-N 277.324 0.623 0 40 CCAB CCN(C1CC1)S(=O)(=O)c1cc(C(N)=O)n(C)c1 30359738 IFTBNKQXHYUXHI-UHFFFAOYSA-N 271.342 0.297 0 40 CCAB COC(=O)c1cc(OC)c(OC)cc1NC(N)=O 32233714 IZRHWRUEJQDXCP-UHFFFAOYSA-N 254.242 0.981 0 40 CCAB O=C(O)[C@H]1O[C@H](C(=O)O)[C@H]2[C@@H]1C(F)(F)C2(F)F 36384121 ZBYYITGKQLENSW-YCAKELIYSA-N 258.123 0.440 0 40 CCAB COc1cc(C[C@H](NC(C)=O)C(=O)O)ccc1O 39268170 UKDKTHYZLXZOSS-VIFPVBQESA-N 253.254 0.533 0 40 CCAB endogenous,in-man CNS(=O)(=O)c1cc(C(=O)O)ccc1NCCCO 217406264 WNZDQTURCDSOAE-UHFFFAOYSA-N 288.325 0.087 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(CN)CO 218083699 OMANGMOCHFDKMK-BFHYXJOUSA-N 299.392 0.533 0 40 CCAB CC(C)NC(=O)Cn1nc(-c2ccco2)cc(N)c1=O 72398127 ZHIIBURXQDCQCM-UHFFFAOYSA-N 276.296 0.610 0 40 CCAB CS(=O)(=O)[C@@H](CO)[C@H](N)c1cccc(Cl)c1 96525025 KGXFGOVWDFEKDM-VHSXEESVSA-N 263.746 0.745 0 40 CCAB COC[C@H]1CC2(CCN(S(C)(=O)=O)CC2)CO1 96105813 RCWVESUOPFQDPM-SNVBAGLBSA-N 263.359 0.464 0 40 CCAB Cn1c(N2CC[C@@H](C(=O)O)C2)nc(C(F)(F)F)cc1=O 96516805 VSOJPCCRYRQOJH-ZCFIWIBFSA-N 291.229 0.710 0 40 CCAB CS(=O)(=O)C[C@@]1(c2cccc(F)c2)OC[C@@H](CO)O1 96531708 JUWKGVRTDIILTA-VXGBXAGGSA-N 290.312 0.431 0 40 CCAB COc1ccc([C@@H]2N[C@H](C(=O)O)C[C@H]3NC=N[C@@H]23)cc1 248180444 DDBKZVFOZINLEB-MROQNXINSA-N 275.308 0.552 0 40 CCAB CCc1nnsc1C(=O)N1CCO[C@](C)(C(=O)NC)C1 257255628 KIGBFIQQQIVCLV-LBPRGKRZSA-N 298.368 0.078 0 40 CCAB O=C(COc1ccccc1F)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257245473 IPQXZFJMKLFMJC-JTNHKYCSSA-N 283.299 0.595 0 40 CCAB O=C(N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O)C1CCOCC1 257216378 CUIAFYRDFXXCKV-RBSFLKMASA-N 296.411 0.907 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)C2CCCC2)CCN1C 257257933 KRRRXYAFBKFXOZ-NSHDSACASA-N 253.346 0.065 0 40 CCAB O=C(COc1ccccc1)NCc1nnc2c(O)nccn12 253405517 SNSINVXCYNSSQR-UHFFFAOYSA-N 299.290 0.525 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)NCCCn1ccnc1 253473040 RCTGUSOOPAGLRY-UHFFFAOYSA-N 290.323 0.411 0 40 CCAB Cc1ncccc1O[C@H]1CCN(CCC(N)=O)CC[C@@H]1O 257264493 LUQMZJZYAOTBSC-JSGCOSHPSA-N 293.367 0.470 0 40 CCAB C[C@@H]1COCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 26846073 MOFYKYKXCNONOD-SNVBAGLBSA-N 299.348 0.867 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(c2cnccn2)C1 257223015 DVNIHSXWTKCTII-SECBINFHSA-N 293.352 0.597 0 40 CCAB Cn1cc(-c2nccnc2CNC(=O)[C@@H]2CCOC2)cn1 575605950 DDLQQTOGWGRLJM-SNVBAGLBSA-N 287.323 0.530 0 40 CCAB CNC(=O)[C@@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1 44667094 UEUFJFCTKQWNOG-SECBINFHSA-N 278.308 0.803 0 40 CCAB COCC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1 40542336 NNVZWUCQKFXBTR-UHFFFAOYSA-N 294.326 0.685 0 40 CCAB COc1cc(CNCCC(N)=O)c2c(c1)C[C@H](C)O2 95452868 LEWCHJZXMSYHPN-VIFPVBQESA-N 264.325 0.984 0 40 CCAB CN(CCNS(C)(=O)=O)[C@H]1CCCc2c1cnn2C 96483405 GQIRSTCOGPSCSA-NSHDSACASA-N 286.401 0.279 0 40 CCAB C[C@H]1C[C@H](C)CN(CCNC(=O)c2nonc2N)C1 19462569 XXDINFVFQBGFTE-IUCAKERBSA-N 267.333 0.360 0 40 CCAB CN(CC1(C)COC1)C(=O)C[C@@H]1SC2=NCCN2C1=O 19655592 GDDQTKFUVHNTRB-VIFPVBQESA-N 297.380 0.185 0 40 CCAB Cc1cnc(C(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)cn1 253403400 PTICUDOJESWFRR-RTXFEEFZSA-N 277.324 0.851 0 40 CCAB O=C([C@@H]1CN(c2nccs2)CCO1)N1CCSCC1 1888844686 ZHVTYMIBGFNQJM-JTQLQIEISA-N 299.421 0.924 0 40 CCAB C[C@H]1CN(C(=O)CSc2nc(N)cc(N)n2)C[C@H](C)O1 6533394 QIWZUQCTQIHTLQ-YUMQZZPRSA-N 297.384 0.369 0 40 CCAB C[C@H](CNC(=O)Nc1cccnc1)N1CCOCC1 40511841 KUSSUXISSOTFCA-LLVKDONJSA-N 264.329 0.924 0 40 CCAB CN1CCN(C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)CC1 32975365 LLYRDDCPKSABSS-GWCFXTLKSA-N 283.397 0.214 0 40 CCAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)N(C)C 32916542 KQLLFBXRWCWVGR-DCAQKATOSA-N 290.385 0.599 0 40 CCAB O=C(O)CNC(=O)Cc1cc(=O)oc2cc(O)ccc12 490533 ZEPRIVLIMJJYGK-UHFFFAOYSA-N 277.232 0.242 0 40 CCAB biogenic CCOc1ccc(Nn2c(N)c(O)[nH]c2=O)cc1 33922 SGTPSQLYPZHVSD-UHFFFAOYSA-N 250.258 0.738 0 40 CCAB Cc1c(NS(=O)(=O)c2cnn(C)c2)cnn1C 2803429 BLDHKANDLPRWMW-UHFFFAOYSA-N 255.303 0.263 0 40 CCAB COCCNc1nnc(SCC(=O)N(C)C)s1 6405126 YDUVNEZATLVKAW-UHFFFAOYSA-N 276.387 0.777 0 40 CCAB CC(C)C[C@@H](C)N(C)C(=O)c1cn(CC(=O)N(C)C)nn1 56974903 FUCZWZXRJCCBLZ-LLVKDONJSA-N 295.387 0.873 0 40 CCAB CCCn1nc(C(=O)N[C@H](C(=O)O)C(C)(C)C)ccc1=O 35389795 DAIXHYFEDOEPBR-LLVKDONJSA-N 295.339 0.882 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCOCC1 100640672 WLYUHCLZBSNNLJ-MMWGEVLESA-N 251.282 0.368 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2nccnc2N)no1 12917262 DUVRWOQPSXGJRO-SSDOTTSWSA-N 291.267 0.539 0 40 CCAB COCC[C@H](C)S(=O)(=O)NCCN1CCCCC1 96006797 NZBAHMXBOPCVQT-LBPRGKRZSA-N 278.418 0.817 0 40 CCAB CCN(CC)C(=O)CNC(=O)Nc1cc(C)on1 49127754 PUVIBFJNBGECBM-UHFFFAOYSA-N 254.290 0.973 0 40 CCAB Cn1c(O)c([C@H]2NCCc3ccccc32)c(=O)[nH]c1=O 5047423 KKSMMWOXGHVELI-NSHDSACASA-N 273.292 0.014 0 40 CCAB biogenic CCONC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O 65491098 VSGWZSZHLVKOLO-GFCCVEGCSA-N 298.364 0.441 0 40 CCAB COCCOC[C@@H](O)CN1CCN(c2ccccc2)CC1 19878553 SOZFPFXJULOGEF-INIZCTEOSA-N 294.395 0.833 0 40 CCAB O=C1CN(S(=O)(=O)c2ccc3ccccc3c2)CCN1 7216325 DRHCDBHHFNBIMZ-UHFFFAOYSA-N 290.344 0.960 0 40 CCAB Cc1cnn(C2CN(C[C@@H](O)Cn3cccn3)C2)c1 71878791 HDQMQDVBMIQNLH-CYBMUJFWSA-N 261.329 0.306 0 40 CCAB C[C@H]1CN(Cc2noc(C3CC3)n2)CCN1C[C@@H](C)O 71864593 MWVMUCNTFUOCKS-WDEREUQCSA-N 280.372 0.834 0 40 CCAB C[C@H](O)CN1CCN(C[C@H](O)c2ccccc2F)CC1 71877140 LPMDTDRHUYWSON-WFASDCNBSA-N 282.359 0.858 0 40 CCAB C[C@@H]1CCC[C@@](O)(CNC(=O)[C@@H]2CCC(=O)N2)C1 87072489 ZUCGBSOTEYGHPF-NRUUGDAUSA-N 254.330 0.322 0 40 CCAB NC(=O)CCNC(=O)c1ccc2nc(N)sc2c1 87847215 VBRDINAUONSFQJ-UHFFFAOYSA-N 264.310 0.484 0 40 CCAB C[C@H](C(=O)NCCc1ccccc1C(=O)O)n1cncn1 70550959 GPWCQPSRUQCNDC-SNVBAGLBSA-N 288.307 0.896 0 40 CCAB NC(=O)[C@H]1CN(Cc2cc(Cl)cc3c2OCC3)CCO1 97084350 PCPJGRZDFXCQEN-GFCCVEGCSA-N 296.754 0.961 0 40 CCAB CCn1nc(C)c(S(=O)(=O)N2CCOCC2)c1C 28577358 LQHIYQDVMXNUMD-UHFFFAOYSA-N 273.358 0.541 0 40 CCAB Cc1ccc(C)n1CC(=O)N[C@H]1CCS(=O)(=O)C1 74694281 OYTDAJRSKBJZDL-NSHDSACASA-N 270.354 0.408 0 40 CCAB COC(=O)CN(CCn1cncn1)C1CCCC1 89400899 UDMKIYHXPIWRCW-UHFFFAOYSA-N 252.318 0.696 0 40 CCAB CCS(=O)(=O)CC(=O)NCc1c(C)cc(C)[nH]c1=O 75122263 UIRFNMWHUKVGFL-UHFFFAOYSA-N 286.353 0.043 0 40 CCAB C[C@H](NC(=O)NCCc1cccnc1)c1nncn1C 89913977 YPNWXCAIZNNQPT-JTQLQIEISA-N 274.328 0.813 0 40 CCAB C[C@@H](Cn1ccnc1)NC(=O)N[C@@H](C)c1nncn1C 89904421 WJJLDQAASMNAFE-UWVGGRQHSA-N 277.332 0.461 0 40 CCAB O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1CNC[C@@H]1C2 306141149 VMMOHAQVJRZIHK-STQMWFEESA-N 297.362 0.600 0 40 CCAB O=C(NCC(=O)N1CCCC1)C(=O)Nc1cccc(O)c1 40284309 XSCYFOXFIIEJBE-UHFFFAOYSA-N 291.307 0.069 0 40 CCAB COCC(=O)N1CCN(Cc2ncc(Cl)n2C)CC1 47997183 FBPBIZOEUAAHJQ-UHFFFAOYSA-N 286.763 0.364 0 40 CCAB CC(=O)N[C@H](CC(=O)/N=c1\[nH]cn[nH]1)c1cccs1 48341139 NEJYAIBTORZTJP-MRVPVSSYSA-N 279.325 0.494 0 40 CCAB COC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCCCN1 80995975 RSLDTRICNBVPJW-MNOVXSKESA-N 254.330 0.683 0 40 CCAB C[C@H](Cn1cncn1)NC(=O)Nc1cnn(CC(F)F)c1 81074399 AFWXUMPRSBZNLM-MRVPVSSYSA-N 299.285 0.950 0 40 CCAB COCC(=O)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 96054022 KKOWFLFZICOWBV-QWRGUYRKSA-N 262.313 0.018 0 40 CCAB O=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1CC1CC1 96054255 LJUQEWBKNBHMJZ-VXGBXAGGSA-N 293.392 0.965 0 40 CCAB CC1(c2cc[nH]n2)CCN(S(=O)(=O)c2cn[nH]c2)CC1 257216777 CVZXKRPLYSUDLS-UHFFFAOYSA-N 295.368 0.875 0 40 CCAB Cc1ccc(CCC(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)o1 585285051 LPZOWDBBQZZFFM-QKCSRTOESA-N 283.324 0.005 0 40 CCAB Cn1cnc2c1C[C@H](CO)N(C(=O)[C@@H]1CCCS1)C2 585094696 HUVCRLBIEIZKMM-SKDRFNHKSA-N 281.381 0.561 0 40 CCAB NC(=O)CCN1CC[C@H](Cc2ccccc2F)[C@H](O)C1 585276450 AFBVBFCAMBRYJG-TZMCWYRMSA-N 280.343 0.926 0 40 CCAB CNC(=O)[C@]1(C)CCCN(CC2(O)CCOCC2)C1 585262862 BCSFKHJMWVAKGZ-CYBMUJFWSA-N 270.373 0.376 0 40 CCAB C[C@H](C(=O)N=c1[nH]c2ccccc2[nH]1)S(C)(=O)=O 65439357 ZQNAMRQPMQYFKY-SSDOTTSWSA-N 267.310 0.356 0 40 CCAB Cc1cccc(OC[C@@H]2CCCN(CC(N)=O)C2)n1 1776000532 OVRJVYCKNSYZGS-GFCCVEGCSA-N 263.341 0.966 0 40 CCAB CCN(C[C@@H]1CCCO1)C(=O)[C@H]1CCN(C)C(=O)C1 53427840 OWOCPDQBITUUJS-RYUDHWBXSA-N 268.357 0.882 0 40 CCAB CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N)O1 90587546 SHQAHGPRANRAGI-JDDHQFAOSA-N 259.302 0.342 0 40 CCAB in-vitro Cc1nc([C@H]2CCCN2CCS(C)(=O)=O)no1 75573137 OFYPQDGPYBAWLN-SECBINFHSA-N 259.331 0.560 0 40 CCAB CC1(C)C[C@H]1C(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 1775972348 YCBCXAXGRRTIIK-QJPTWQEYSA-N 252.358 0.700 0 40 CCAB COc1ccc(Nc2nc3nonc3n3nnnc23)cc1 5325101 DHANQJZPILOQAT-UHFFFAOYSA-N 284.239 0.808 0 40 CCAB C[C@H](Sc1ncccc1C(=O)O[C@H](C)C(N)=O)C(N)=O 5113233 UJEFLQCCULJRRE-RQJHMYQMSA-N 297.336 0.078 0 40 CCAB COc1ccccc1NC(=O)CSc1nncc(=O)[nH]1 5237484 WRSGDQYSMOJGKZ-UHFFFAOYSA-N 292.320 0.904 0 40 CCAB CC[C@@H](C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C 13284676 UXKCIZQCJSQAQS-SSDOTTSWSA-N 250.302 0.484 0 40 CCAB O=C1N(CN2CCOCC2)c2ccccc2C12OCCO2 19855598 NDTDFQHLSCBSET-UHFFFAOYSA-N 290.319 0.523 0 40 CCAB CN(CCCNC(=O)c1cccs1)S(C)(=O)=O 32915137 YFMLNEKDUCUAPN-UHFFFAOYSA-N 276.383 0.759 0 40 CCAB C[C@@H](C(N)=O)N1CCN(C(=O)c2ccccc2)CC1 37207183 DNEFGMIBFITFPL-NSHDSACASA-N 261.325 0.318 0 40 CCAB CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 9708577 RQYNDKRRIBTCPW-UHFFFAOYSA-N 273.292 0.206 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)[C@@H]1CCOC1 2055745496 DJDDOUAZPLFYFI-WRWGMCAJSA-N 255.314 0.428 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@H](c1ccco1)N(C)C 23106515 HCYMQGUZJSFPPA-SNVBAGLBSA-N 267.329 0.523 0 40 CCAB C[C@H](Nc1ccc2c(c1)C(=O)N(C)C2=O)C(=O)N(C)C 34937888 WZNVIHGRXNFLRS-QMMMGPOBSA-N 275.308 0.801 0 40 CCAB O=C(CNC(=O)C1CCCC1)NC[C@H]1CCCO1 40513860 JXXVLCTTWHZABI-LLVKDONJSA-N 254.330 0.588 0 40 CCAB COC(=O)c1sc2nc(-c3nnc[nH]3)[nH]c(=O)c2c1C 101357979 KZEDSRFSTWRNRJ-UHFFFAOYSA-N 291.292 0.865 0 40 CCAB O=C(O)C[C@@H]1CCCN1C(=O)CCn1ccnc1 42144435 KZYODUIEDJWARK-JTQLQIEISA-N 251.286 0.739 0 40 CCAB CCN(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 42933377 HXSHAVWJIIMHES-UHFFFAOYSA-N 299.396 0.928 0 40 CCAB CC[C@@H](C)[C@H](NC(N)=O)C(=O)N1CCCC[C@@H]1C(=O)OC 106098619 FDBUWJKECMDIBR-MXWKQRLJSA-N 299.371 0.624 0 40 CCAB COc1ccc(N2C(=O)C=CC2=O)cc1N1C(=O)C=CC1=O 1681964 LDMQQZHFIIHDQS-UHFFFAOYSA-N 298.254 0.554 0 40 CCAB COc1ccc(N2C[C@H](NS(C)(=O)=O)CC2=O)cc1 4497735 QHRQTIUMUYLCJD-SECBINFHSA-N 284.337 0.350 0 40 CCAB O=C(CSC(=S)N1CCCC1)N1CCOCC1 4740864 DWDOLUZTIXUMGV-UHFFFAOYSA-N 274.411 0.959 0 40 CCAB O=C(Nc1ccccc1)O[C@H]1CS(=O)(=O)C[C@@H]1O 6344462 VVECKUBWGJZVNX-UWVGGRQHSA-N 271.294 0.393 0 40 CCAB CCNS(=O)(=O)c1ccc(CCC(=O)NC)cc1 6594483 DPNPJJLNLUFHHI-UHFFFAOYSA-N 270.354 0.663 0 40 CCAB COCCNC(=O)NC(=O)CN1CCc2sccc2C1 57517281 IEWPLLKVKDITFJ-UHFFFAOYSA-N 297.380 0.578 0 40 CCAB Cc1cc(C)n(CC(=O)O[C@H](C)C(=O)NC(C)C)n1 57732228 BTSRDSYEWIDOQE-LLVKDONJSA-N 267.329 0.956 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1Nc1ccccc1 100365923 CJZDDUFLNSBBTF-BJDJZHNGSA-N 256.261 0.952 0 40 CCAB CCc1nnsc1C(=O)N[C@@H](C)CN1CCOCC1 44940433 SCLMPOWDGSCYBR-VIFPVBQESA-N 284.385 0.551 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)CCO1 27967245 YEBROSQNXDGGBE-ZETCQYMHSA-N 279.749 0.483 0 40 CCAB CC(C)CNC(=O)NC(=O)COC(=O)C1CCC1 10808825 HXTCOJULFCQWBC-UHFFFAOYSA-N 256.302 0.812 0 40 CCAB O=C(NC1CCN(c2ncccn2)CC1)c1ccc[nH]c1=O 36391040 UDEFTPPWBQPNDR-UHFFFAOYSA-N 299.334 0.564 0 40 CCAB Cc1nn(C)c(Cl)c1C(=O)NCCCC(=O)O 2513388 GZIFWPBMVNTGCM-UHFFFAOYSA-N 259.693 0.977 0 40 CCAB C[C@@H](O)CNC(=O)c1nc(-c2ccc(F)cc2)no1 12321956 UQKNLSALKWWDDA-SSDOTTSWSA-N 265.244 0.986 0 40 CCAB O=C(C[C@@H]1NC(=O)NC1=O)Nc1nc2ccccc2[nH]1 48421754 HNZCPHJTTUISEE-QMMMGPOBSA-N 273.252 0.100 0 40 CCAB COc1ncccc1C(=O)NCCn1nc(C)ccc1=O 62007450 RGWXJMOOFWULDG-UHFFFAOYSA-N 288.307 0.385 0 40 CCAB C[C@@H]1CCCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)C1 28223402 ZBLUEDRKQHIKJR-NEPJUHHUSA-N 288.413 0.917 0 40 CCAB C[C@@H](C(=O)NC1CC1)S(=O)(=O)c1ccc(O)cc1 49489300 FQCACOXGOVCUNP-QMMMGPOBSA-N 269.322 0.833 0 40 CCAB O=c1[nH]c([C@H](O)c2ccccc2)nc2c1CCNCC2 65373579 SWDODSMDFRZMTQ-CYBMUJFWSA-N 271.320 0.540 0 40 CCAB CC(=O)Nc1cccc(N[C@H]2CS(=O)(=O)C[C@H]2O)c1 4623839 GBVBKVXKTRWFOS-NWDGAFQWSA-N 284.337 0.215 0 40 CCAB Cc1ccccc1C(=O)NCCNC(=O)c1cnccn1 4985264 SOESLNITWHLUBY-UHFFFAOYSA-N 284.319 0.945 0 40 CCAB CC(C)N(C)C(=O)[C@@H]1CSCN1S(=O)(=O)N(C)C 69350427 LVBLCRLKWQMQLA-VIFPVBQESA-N 295.430 0.035 0 40 CCAB CCNC(=O)NCc1c(CC)c(CC)n[nH]c1=O 83817642 GLEOHEIBANERGV-UHFFFAOYSA-N 252.318 0.714 0 40 CCAB CN1CC[C@H](N(C)S(=O)(=O)CCc2ccccc2)C1=O 71915799 KZHSAHANOBPYCZ-ZDUSSCGKSA-N 296.392 0.721 0 40 CCAB CCN1N=C(C(=O)N[C@@H]2CCc3nccn3C2)CCC1=O 72271421 UMEHPYIWWAMMAY-SNVBAGLBSA-N 289.339 0.312 0 40 CCAB CCc1nc(C)c(C(=O)N[C@H]2CCN(C)C2=O)s1 75143183 JVQFQGWSNQNPPH-QMMMGPOBSA-N 267.354 0.974 0 40 CCAB COc1ccccc1CCC(=O)N[C@@H]1CCC(=O)NC1=O 89754728 WRUJMEOIGWYOIW-LLVKDONJSA-N 290.319 0.549 0 40 CCAB C[C@H]1CN(C)CCN1C(=O)c1cccc(S(C)(=O)=O)c1 89938650 WXNQJNMYMYPOCX-NSHDSACASA-N 296.392 0.866 0 40 CCAB Cc1ccc(S(=O)(=O)N2C[C@@H]3CCN[C@@H]3C2)cc1 36284750 SIAWGYICLMRRPE-WCQYABFASA-N 266.366 0.977 0 40 CCAB Cc1nn(C)cc1C(=O)N[C@H](C)C(=O)N1CCCCC1 72249943 IFFSZKSDTOMIJF-LLVKDONJSA-N 278.356 0.859 0 40 CCAB COc1cn(C)c(C(=O)Nc2cnn(C)c2)cc1=O 72402377 RXFUIEIWWSYWSB-UHFFFAOYSA-N 262.269 0.380 0 40 CCAB CN1CCO[C@@H](C(=O)N2C[C@H]3CCCC[C@H]3C2)C1 89382934 LWXFDEWHKCWISR-FRRDWIJNSA-N 252.358 0.966 0 40 CCAB CN(CCCN1CCCC1)C(=O)N[C@H]1CC[S@](=O)C1 225582432 OXTUAHMZFHZBKD-BUXKBTBVSA-N 287.429 0.635 0 40 CCAB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N)[C@H]1O 85544030 WHBKUBZKEBXLNL-KYTCRMMBSA-N 281.308 0.160 0 40 CCAB Cn1c(N2CCC(N)CC2)nc2c(c1=O)CCCC2 96516831 AHEFLCBMSUPMRZ-UHFFFAOYSA-N 262.357 0.587 0 40 CCAB COCC(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1 96053834 PTICRYRWFDYSOG-BETUJISGSA-N 275.352 0.618 0 40 CCAB CCS(=O)(=O)[C@@H](CO)C(=O)c1ccc(OC)cc1 96518824 JFQRABXHWGRHIV-NSHDSACASA-N 272.322 0.674 0 40 CCAB O=C(CO)N1CC[C@H]2[C@@H]1CC(=O)N2c1ccsc1 96246045 WHSKHQPUVNLTAY-UWVGGRQHSA-N 266.322 0.447 0 40 CCAB COC[C@@H](O)CNc1nnnn1-c1ccc(C)cc1 96410279 ZJXGSQOXPXJTGU-NSHDSACASA-N 263.301 0.390 0 40 CCAB CC(C)n1nccc1CN1CCN(C)C[C@@H](C(N)=O)C1 257269651 MQUHOEWMLBLRER-GFCCVEGCSA-N 279.388 0.313 0 40 CCAB Cc1cc(O)nc([C@H]2CN(C(=O)CCC(=O)O)CCO2)n1 257239888 HRGFRVKLPUJLGY-SECBINFHSA-N 295.295 0.255 0 40 CCAB Cc1ncsc1C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257226508 FKWUVBNXZOXNCE-IWSPIJDZSA-N 256.327 0.456 0 40 CCAB CC[C@](C)(CNC(=O)N1C[C@H]2CC[C@H]1CN2)OC 643438912 LBPUQARBLHPWKM-NTZNESFSSA-N 255.362 0.947 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1csc(C(C)C)n1 134054119 UAISFMHHQMTUDL-WPRPVWTQSA-N 269.370 0.983 0 40 CCAB C[C@@H]1CCCCN1CCNC(=O)[C@@H]1CCS(=O)(=O)C1 46859697 KGBWEYUBPHJJKM-VXGBXAGGSA-N 288.413 0.412 0 40 CCAB Cc1cc(C)cc(NC(=O)C(=O)NC[C@]2(O)CCOC2)c1 179647796 XPYACPPVKSXWCL-OAHLLOKOSA-N 292.335 0.510 0 40 CCAB CCOC(=O)C(=O)[C@H]1CN(Cc2ccccc2)CC1=O 204401676 SABDZQIBOPINDE-LBPRGKRZSA-N 275.304 0.820 0 40 CCAB C#CCOc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1OC 8112712 GBSROURAUHELES-XFFZJAGNSA-N 299.286 0.809 0 40 CCAB COc1ccc(CCN2C(=O)NC(=O)C2=O)cc1OC 1609382 VVEOVSAWSBFUGE-UHFFFAOYSA-N 278.264 0.325 0 40 CCAB OCCOCCN(CCOCCO)c1ccccc1 5338353 AKXSHUARPAPLHB-UHFFFAOYSA-N 269.341 0.511 0 40 CCAB Cc1cc(C)n(CCNC(=O)[C@@H](C)n2cncn2)n1 19574247 MIFDREDTOKBYNF-LLVKDONJSA-N 262.317 0.469 0 40 CCAB O=C(CN1CCNCC1)N1CCc2ccccc2C1 19976617 ICDIJXYPPKYBSD-UHFFFAOYSA-N 259.353 0.477 0 40 CCAB COc1ccnc(N2CCC(C(=O)NC3CC3)CC2)n1 24564777 JXHFKWPOIRKLNB-UHFFFAOYSA-N 276.340 0.980 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)C3CC(F)C3)C[C@@H]21 1565546931 BNIFDJBKJYLTKD-QQFIATSDSA-N 256.321 0.666 0 40 CCAB Cc1noc(CC(=O)N2CC3(CCN(C(C)C)C3)C2)n1 1565555813 PWOHCJXTZPYYRD-UHFFFAOYSA-N 278.356 0.863 0 40 CCAB C=CC(=O)N1CCC[C@](C(=O)NC)(n2cccn2)C1 2055772431 IGDCGIGJLVKECY-ZDUSSCGKSA-N 262.313 0.133 0 40 CCAB Cn1cccc1C(=O)NCc1nc(-c2ccc[nH]c2=O)no1 225804289 OQPJQMJQORYCCW-UHFFFAOYSA-N 299.290 0.693 0 40 CCAB COCCNC(=O)C(=O)N[C@@H](C)Cc1ccco1 44444099 HMCVWBVWVJKZEA-VIFPVBQESA-N 254.286 0.089 0 40 CCAB Cn1cc(C(=O)NC[C@H](OCCO)c2cccs2)nn1 575605977 FVLLQRTZGKFPAR-JTQLQIEISA-N 296.352 0.357 0 40 CCAB Cc1cnc(C(=O)NCc2ccc(-n3cncn3)nc2)cn1 40107028 SIFRJSMBZRPIRP-UHFFFAOYSA-N 295.306 0.691 0 40 CCAB NC[C@@H]1CCN(S(=O)(=O)c2ccccc2F)C1 50246534 ABTJRWBUXIBUNZ-VIFPVBQESA-N 258.318 0.795 0 40 CCAB CN1C(=O)COc2ccc(NC(=O)C(=O)NC3CC3)cc21 40267490 ZVBPPXYDXMXTJE-UHFFFAOYSA-N 289.291 0.259 0 40 CCAB Cc1ccc(N2C[C@@H](C(=O)NCC(=O)O)CC2=O)cc1 20200417 XEPKLFILLCNOHD-JTQLQIEISA-N 276.292 0.549 0 40 CCAB O=C(Cn1ccc(C(=O)O)n1)NCCc1ccccc1 20320269 QIOYMMMKMRBFHD-UHFFFAOYSA-N 273.292 0.940 0 40 CCAB CCOC(=O)CS[C@H](C(=O)NC(N)=O)C(C)C 21230146 CJYMALRZHVHHOQ-QMMMGPOBSA-N 262.331 0.502 0 40 CCAB CCCNC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102698650 BGNPXKFOXDTBIW-AOOOYVTPSA-N 250.298 0.464 0 40 CCAB COc1cc(OC)cc(-n2nnnc2SCC(N)=O)c1 415259 ZDYLPQSXXYTMGY-UHFFFAOYSA-N 295.324 0.257 0 40 CCAB CC(C)c1n[nH]c([C@H]2CN(C(=O)c3cnc[nH]3)CCO2)n1 78889036 CSCCFRJRLYUNIA-SNVBAGLBSA-N 290.327 0.865 0 40 CCAB N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)c1ccccc1 1675032 VKWZAYTYTKGHJY-WDEREUQCSA-N 250.298 0.779 0 40 CCAB Cc1ccc(CNC(=O)Cc2cc(=O)[nH]c(=O)[nH]2)cc1 2712815 RFZDAUAOTNZQEH-UHFFFAOYSA-N 273.292 0.231 0 40 CCAB CON(C)C(=O)c1ccc(S(=O)(=O)N(C)OC)cc1 43728771 HFQHNSYZJDCYRK-UHFFFAOYSA-N 288.325 0.502 0 40 CCAB CNC(=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 97134266 CTYBEFUDQRNJIZ-JTQLQIEISA-N 254.311 0.196 0 40 CCAB CS(=O)(=O)NCCC(=O)NCc1ccccc1F 58168256 INEJMWBPBUUQDK-UHFFFAOYSA-N 274.317 0.381 0 40 CCAB CN1CCC(NC(=O)NCCNc2ccccn2)CC1 58297131 PDUYPYMZBDJDQZ-UHFFFAOYSA-N 277.372 0.887 0 40 CCAB CCC[C@](C)(NS(=O)(=O)c1cnn(C)c1)C(=O)OC 36818363 ZHWBHORYOWUZNN-NSHDSACASA-N 289.357 0.430 0 40 CCAB Cc1cc(N2C(=O)[C@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)nn1C 102251801 NJSODCCAJXQACU-UUTMEEIUSA-N 261.281 0.395 0 40 CCAB COc1ccc(CN2C(=O)[C@@H]3C=NN[C@@H]3C2=O)cc1 100569146 UHHYKWJGQOZHDE-MNOVXSKESA-N 259.265 0.138 0 40 CCAB CC1(C)CN(C(=O)[C@H]2CCNC(=O)C2)CCS1 95415636 HUHNPJFCYSAQDW-VIFPVBQESA-N 256.371 0.867 0 40 CCAB COC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 12942781 QARZYOMEJXEAMR-UHFFFAOYSA-N 257.311 0.755 0 40 CCAB O=C(Cn1nnc(-c2cccc(F)c2)n1)N1CCNC1=O 5088807 FBUMFHSUUYREGW-UHFFFAOYSA-N 290.258 0.031 0 40 CCAB COC[C@H](C)NC(=O)Cn1cnc2c(C)cccc2c1=O 9497670 JSNNDIXSAMIVGA-NSHDSACASA-N 289.335 0.856 0 40 CCAB Cn1cc([C@@H]2CCCN2CCN2C(=O)CNC2=O)cn1 71797213 UELKXBSAMFCVAS-NSHDSACASA-N 277.328 0.109 0 40 CCAB CCOC(=O)C[C@H]1NCCN(Cc2ccccc2)C1=O 72233574 NRGQKDGNPDJYKI-CYBMUJFWSA-N 276.336 0.940 0 40 CCAB CCc1n[nH]c([C@H]2CN([C@@H]3CCOC3=O)CCO2)n1 83830080 TTWGZMHKVSUPBG-RKDXNWHRSA-N 266.301 0.056 0 40 CCAB CC(C)(C)[C@@H](O)CNc1ncc(S(N)(=O)=O)s1 71900425 INMCGRMESFZBSK-LURJTMIESA-N 279.387 0.609 0 40 CCAB c1ncn(C[C@H]2CCCN(Cc3nnnn3C3CC3)C2)n1 69628464 AVSSWFBWGCIOPE-NSHDSACASA-N 288.359 0.512 0 40 CCAB CC1(C)OC[C@@H](CNC(=O)Nc2nncs2)O1 84673893 IYMCNFGJLIVGFW-ZCFIWIBFSA-N 258.303 0.811 0 40 CCAB CC[C@H]1CN(C(=O)C2=COCC2)C[C@H]1N1CCOCC1 84735678 RVHBBAVQUDBSHL-GXTWGEPZSA-N 280.368 0.860 0 40 CCAB COC[C@@](C)(CC(=O)O)NC(=O)Cc1cc(C)on1 95989838 PBKGNMDRIPAMSK-GFCCVEGCSA-N 270.285 0.522 0 40 CCAB Cc1cc(C(=O)N2CCCC[C@H]2C(=O)O)n(C)n1 86111765 CRJIJZZOKPLFMQ-VIFPVBQESA-N 251.286 0.808 0 40 CCAB C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)CCc2cnn(C)c2)CC1=O 76067545 MHVVEBNBDUHPHK-RTXFEEFZSA-N 290.367 0.478 0 40 CCAB Cc1nc(CN2CCC[C@@H]2CS(N)(=O)=O)oc1C 79311694 ONQZWUXXNWUZLE-SNVBAGLBSA-N 273.358 0.544 0 40 CCAB Nc1nccc([C@@H]2CCCN(C(=O)c3cnccn3)C2)n1 72363958 FMUWLGJPBIHXDC-SNVBAGLBSA-N 284.323 0.869 0 40 CCAB CCOC(=O)[C@H]1CN(CCc2ccccc2)C(=O)C(=O)N1 225794185 DONQGBFFXGPURK-GFCCVEGCSA-N 290.319 0.119 0 40 CCAB CN1CCN(c2ccc(N)cc2C(=O)NC2CC2)CC1 225486886 RWGCHXPOTIOFDU-UHFFFAOYSA-N 274.368 0.913 0 40 CCAB CNCC(=O)N1CCC[C@H](NCc2ccccc2)C1 225635243 FYIPAAWUUBWPOR-AWEZNQCLSA-N 261.369 0.987 0 40 CCAB Cn1cccc1C(=O)NS(=O)(=O)c1cnc2n1CCC2 330033002 VLCSOFAYRVLLFV-UHFFFAOYSA-N 294.336 0.287 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@@H]3C2)n(C)n1 238917611 SROGGHFUZZEXDM-KGYLQXTDSA-N 279.340 0.795 0 40 CCAB Cc1cc(O)n2nc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nc2n1 95190832 HTGFVSQWLFDGFR-RKDXNWHRSA-N 299.290 0.594 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@@H]2CCN(C3CCOCC3)C[C@H]2O1 96042916 CCVFZCKHCKMXEM-FPMFFAJLSA-N 282.384 0.733 0 40 CCAB CN(C)C[C@@H]1CN(S(=O)(=O)C2CC2)Cc2nccn2C1 96188271 ONJFZGOBOILWPW-NSHDSACASA-N 298.412 0.369 0 40 CCAB CCc1nnc2n1C[C@@H](Nc1ccc3nnnn3n1)CC2 97199287 HTFFUTZFTUGODJ-QMMMGPOBSA-N 285.315 0.100 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)COc2ccc(F)cc2)C1 257223447 DXJWBTZGHXVKKI-HNNXBMFYSA-N 296.342 0.730 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)/C=C/CN(C)C)[C@H]1O 585289422 JJWWIMVXHYZSSE-QGFMMLPSSA-N 256.346 0.149 0 40 CCAB CCn1cc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)c(C)n1 585286612 NLLMOMDYWTZMCY-UPJWGTAASA-N 297.355 0.058 0 40 CCAB COC[C@@H](O)CN1CCC[C@@H](CNC(=O)C(C)(C)C)C1 71903251 FXUKGARABJSQOX-STQMWFEESA-N 286.416 0.868 0 40 CCAB CNC(=O)[C@H]1CCCN1C(=O)NCc1ccco1 78716663 FMUILSFPXMVPSL-SNVBAGLBSA-N 251.286 0.700 0 40 CCAB O=C(Nc1cnccn1)[C@@H]1CCCN1C(=O)C1CC1 97379916 NSXGOTOBWMZQGZ-JTQLQIEISA-N 260.297 0.816 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@@]2(CNC(=O)CO2)C1 306983482 SWVULFQUPHTWBI-CYBMUJFWSA-N 270.329 0.903 0 40 CCAB CC(C)N1C(=S)S[C@@H]2CS(=O)(=O)C[C@H]21 5613966 KIQWKOKRTJRHST-RNFRBKRXSA-N 251.398 0.894 0 40 CCAB COC(=O)C1=C(C(=O)OC)[C@]2(C)O[C@H]1C(=O)C21CC1 5812515 FCSWUOPCGHYPLE-PELKAZGASA-N 266.249 0.149 0 40 CCAB CCc1nn(CC(N)=O)c(=O)c2cc3oc(C)cc3n12 12115520 PUMVCXRMDFZZLF-UHFFFAOYSA-N 274.280 0.598 0 40 CCAB CCn1nc(C(=O)N2CCOCC2)c2ccccc2c1=O 15420868 OWWCZJXEVXKZKS-UHFFFAOYSA-N 287.319 0.889 0 40 CCAB O=C([C@@H]1CN(c2ncccn2)CCO1)N1CCCCC1 1888835023 HORWHNZATKRDDN-LBPRGKRZSA-N 276.340 0.694 0 40 CCAB O=C1NCCCC[C@@H]1Nc1ccc2[nH]c(=O)[nH]c2c1 30005754 FJWULBFQTBASDM-JTQLQIEISA-N 260.297 0.937 0 40 CCAB NC(=O)CC1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 37506232 YLNXAPGOEVLDIM-UHFFFAOYSA-N 263.297 0.103 0 40 CCAB COCC(=O)N1CCO[C@]2(CCCCN(C(C)C)C2=O)C1 2037984080 PLAGPHQNTBCPHA-OAHLLOKOSA-N 298.383 0.651 0 40 CCAB CC(=O)N1CC[C@@H]2OCCN(CCN(C)C)[C@@H]2CC1 2055746151 ROEJBZQFORDZEB-KGLIPLIRSA-N 269.389 0.260 0 40 CCAB O=S1(=O)N=C(NC2CCOCC2)c2ccccc21 36319996 PUQSELFTEYUIOS-UHFFFAOYSA-N 266.322 0.904 0 40 CCAB O=C([C@@H]1C[C@H](O)CN1)N1CCc2sccc2C1 20433848 ZKGHUYBRERDDRE-UWVGGRQHSA-N 252.339 0.356 0 40 CCAB O=C(c1ccccc1)N1Nc2nc3nonc3nc2N1 244215 OGVUNKANAPCJRU-UHFFFAOYSA-N 269.224 0.823 0 40 CCAB Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)O 32628361 FFHIYWWUHFXPBD-SNVBAGLBSA-N 250.233 0.989 0 40 CCAB in-vitro CCN(C(=O)CCc1ccccc1)[C@H]1CC(=O)NC1=O 103399410 PEVCGWDGXOVFIC-LBPRGKRZSA-N 274.320 0.883 0 40 CCAB COc1cccc2c1OC[C@H](Nc1ccc3nnnn3n1)C2 77358116 MNHVVFGBGDXNIP-SNVBAGLBSA-N 298.306 0.944 0 40 CCAB O=C(Cc1n[nH]c(=O)c2ccccc12)O[C@H]1CCOC1=O 4493184 GQCQMFXHHNKDMY-NSHDSACASA-N 288.259 0.324 0 40 CCAB CN1C[C@@H](C(=O)N2CCC[C@@H](CCC(=O)O)C2)CC1=O 43584081 VUNSYVFJJNLIRD-QWRGUYRKSA-N 282.340 0.568 0 40 CCAB C[C@@H]1CN2C(=O)[C@@]1(c1ccccc1)C(=O)NC2=S 6437916 ACMNNIWXLNGAFV-OQPBUACISA-N 260.318 0.817 0 40 CCAB COC(=O)[C@H]1CCCN1S(=O)(=O)c1c(C)noc1C 35163900 XGMSBRFCFRKFKD-SECBINFHSA-N 288.325 0.618 0 40 CCAB CN(Cc1cccs1)C(=O)CSc1n[nH]c(=O)n1C 43940931 RMVSUQNAXXQGFH-UHFFFAOYSA-N 298.393 0.921 0 40 CCAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1ccco1 44911454 OLUBSPRZJGRCMK-CHWSQXEVSA-N 294.351 0.747 0 40 CCAB CCN1C[C@@H](C(=O)NCc2c(C)cc(C)[nH]c2=O)CC1=O 72277100 HXLGKVZPQWUTAI-NSHDSACASA-N 291.351 0.476 0 40 CCAB COC[C@H](C)S(=O)(=O)N1C[C@H]2CCCN2C[C@H]1C 72287563 FPSBMJJULBBPPA-GRYCIOLGSA-N 276.402 0.520 0 40 CCAB O=C(CC[C@@H]1CCCO1)NC[C@H]1CCS(=O)(=O)C1 46198597 GETWFSGPXRLCCO-MNOVXSKESA-N 275.370 0.497 0 40 CCAB O=C1C[C@H]2C(=O)C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 100813117 FYBYTIAYCLNTRP-IOQCUFBNSA-N 283.283 0.970 0 40 CCAB CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@H](O)CN1 37801066 FSXGOXITCZUACM-RYUDHWBXSA-N 292.335 0.487 0 40 CCAB CCS(=O)(=O)N1CC[C@@]2(C[C@@H](n3cnnc3)CO2)C1 107226724 YUJXBICQKZTQPO-GHMZBOCLSA-N 286.357 0.034 0 40 CCAB O=C(CN1CCCC1=O)NCc1cccnc1-n1cccn1 48344085 QICBXWALSOOQLL-UHFFFAOYSA-N 299.334 0.506 0 40 CCAB Cc1nnc(COC(=O)c2n[nH]c(=O)c3ccccc23)o1 12985754 LNIFUXOPYQFLNN-UHFFFAOYSA-N 286.247 0.972 0 40 CCAB COc1ccc(C)cc1NC(=O)Cn1ccc(=O)[nH]c1=O 12983621 WXHNWWNHUDSMJK-UHFFFAOYSA-N 289.291 0.492 0 40 CCAB CCOC(=O)CNC(=O)N1CCN(CC(C)C)CC1 13328921 MTOKYGDEXKWWLC-UHFFFAOYSA-N 271.361 0.533 0 40 CCAB CC[C@H](Sc1nnc(O)[nH]c1=O)C(=O)N1CCCC1 71405410 LBDBQJDKNWWBPF-ZETCQYMHSA-N 284.341 0.364 0 40 CCAB CCOC(=O)N(C)CC(=O)NCC(=O)OCC1CC1 65516456 DUKVROLLOCYBHD-UHFFFAOYSA-N 272.301 0.144 0 40 CCAB Cc1cccc(NC(=O)c2cn(CC(=O)O)nn2)n1 90718104 AUTWIEPLUWENRX-UHFFFAOYSA-N 261.241 0.318 0 40 CCAB C[C@H]1CN(C(=O)CCN2C(=O)CCC2=O)CC(C)(C)O1 68538324 XDTKABOGSWHWML-JTQLQIEISA-N 282.340 0.551 0 40 CCAB COCc1cc(C(=O)NC2(CC(=O)O)CCC2)no1 94290353 HYLWALXZHUJJTG-UHFFFAOYSA-N 268.269 0.948 0 40 CCAB COCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1 9647811 MOFWSBWQAJQLML-UHFFFAOYSA-N 286.353 0.830 0 40 CCAB CCOC(=O)NC(=O)CSc1n[nH]c(=O)n1C1CC1 8503793 ONZJUDVUUAAVEV-UHFFFAOYSA-N 286.313 0.271 0 40 CCAB O=C(NCc1ccccn1)C(=O)Nc1cccnc1 9858749 INEWHQCSOVDHDC-UHFFFAOYSA-N 256.265 0.732 0 40 CCAB COc1cccc(N2CCN(C(=O)CNC(C)=O)CC2)c1 9885520 JOALHSWLXNGNEQ-UHFFFAOYSA-N 291.351 0.480 0 40 CCAB Cc1cc(NC(=O)C(=O)N2CCCSCC2)no1 96998990 IFLZPOSFEUUGLD-UHFFFAOYSA-N 269.326 0.887 0 40 CCAB CCCCNS(=O)(=O)C1=CCS(=O)(=O)C1 74942172 WPSUTAMCCZTMSO-UHFFFAOYSA-N 253.345 0.018 0 40 CCAB Cn1nccc1CNS(=O)(=O)c1nccs1 89741132 WMLCOSWYIHWMTE-UHFFFAOYSA-N 258.328 0.355 0 40 CCAB Cc1nnc(CN2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)o1 76060184 TXXDQLHCHJTANN-VIFPVBQESA-N 290.327 0.580 0 40 CCAB O=P(O)(O)C(O)(c1ccccc1)P(=O)(O)O 27732021 ZCOMURCDMLBWOR-UHFFFAOYSA-N 268.098 0.145 0 40 CCAB COc1ccccc1-c1cn([C@@H]2CN[C@H](C(=O)O)C2)nn1 67674608 WZDJAUCKPCTONC-ONGXEEELSA-N 288.307 0.941 0 40 CCAB CCS(=O)(=O)[C@@H]1CC[C@](COC)(C(N)=S)C1 217952983 HKGALJUIYLGDQB-SCZZXKLOSA-N 265.400 0.893 0 40 CCAB O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1Nc1ccccc1 217419728 WVYYYMLJWFLSNH-NXEZZACHSA-N 267.310 0.204 0 40 CCAB O=C(Cn1nc2c(cc1=O)CCCC2)NCc1ccncc1 71282753 GFTVAFHKZSEDQT-UHFFFAOYSA-N 298.346 0.834 0 40 CCAB Cn1cc(C(=O)NC[C@H](O)c2ccc3c(c2)CCO3)nn1 217584131 USCCQUOXVOSFDF-LBPRGKRZSA-N 288.307 0.213 0 40 CCAB CCNC(=O)N(C)[C@H]1CCN(CC(F)(F)F)C1=O 79028969 DFCRTSIEYVCOTG-ZETCQYMHSA-N 267.251 0.811 0 40 CCAB O=C(Cn1nnc2ccccc21)N1CCn2cnnc2C1 72346438 NWLQEBKMBDBWJG-UHFFFAOYSA-N 283.295 0.065 0 40 CCAB CS(=O)(=O)CCOCCNc1cccc(F)n1 78362026 ZNXFXQHEIHQCEJ-UHFFFAOYSA-N 262.306 0.694 0 40 CCAB CC1(C)CCCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 87658729 YTVKUXUIYJYWFU-MNOVXSKESA-N 261.387 0.656 0 40 CCAB CCNC(=O)c1sc(NS(C)(=O)=O)nc1C 225876767 BBKPNWITTBVMNA-UHFFFAOYSA-N 263.344 0.573 0 40 CCAB NCCn1cc(-c2nc(-c3ccccc3)no2)nn1 89696180 ABDMMAZOLOKVEB-UHFFFAOYSA-N 256.269 0.954 0 40 CCAB COCCC(=O)N1CCN(C(=O)[C@@H](C)C(C)C)CC1 195579268 UJCKHMPSXUYDMT-LBPRGKRZSA-N 270.373 0.986 0 40 CCAB CCS(=O)(=O)C[C@]1(c2ccccc2)OC[C@H](CO)O1 96531767 VPAXKCPBZLDHCA-STQMWFEESA-N 286.349 0.682 0 40 CCAB O=C1CC[C@H](NC(=O)c2ccccc2F)C(=O)N1 82260137 FEWONMHHJRHOFU-VIFPVBQESA-N 250.229 0.361 0 40 CCAB COCc1nc(C)cc(N2CCN([C@H](C)CO)CC2)n1 96444365 MLLYZICARJBDLU-GFCCVEGCSA-N 280.372 0.434 0 40 CCAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cccnc1 96041406 JBTOKQXIRMBDSL-YNEHKIRRSA-N 298.364 0.649 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2N1C 96054210 IAENTPUUCYNSCK-FPMFFAJLSA-N 274.368 0.332 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)C(=O)O 242614811 PHVWBXUKFDLYLZ-FXPVBKGRSA-N 273.285 0.118 0 40 CCAB CNC(=O)[C@@H]1CN(Cc2cncs2)CCN(C(C)=O)C1 257319423 VSLOZRUYALHIQR-LLVKDONJSA-N 296.396 0.169 0 40 CCAB O=C(C1CC1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1 257268085 MKDNPRYSZUZQPE-STQMWFEESA-N 268.357 0.081 0 40 CCAB Cn1cnc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)c1 257332397 XXDNFIRLCLQSDK-AAEUAGOBSA-N 265.313 0.176 0 40 CCAB CCCN1CC[C@@H]2NC(=O)C(C(=O)OC)=C[C@H]2C1 253495320 GEVVZRAVWXQQDW-ONGXEEELSA-N 252.314 0.316 0 40 CCAB CN(C)c1nc(=O)n(C[C@H]2C[C@H]3CC[C@H]2C3)c(=O)n1C 255189386 PLSDLSLECBOJCL-GARJFASQSA-N 278.356 0.444 0 40 CCAB O[C@@H]1[C@H](O)COC[C@H]1NCc1cccn1-c1ccccn1 585285943 GFJWPNAFWOQIQF-NFAWXSAZSA-N 289.335 0.083 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@@H](CN(C)C)C1 585095430 XQNNNUSUPLOPDR-KGYLQXTDSA-N 262.357 0.984 0 40 CCAB C[C@@H](C(=O)N1CCCCCC1)N1CCN(C[C@@H](C)O)CC1 69737164 XRUHKSYWKZIGHX-CABCVRRESA-N 297.443 0.776 0 40 CCAB CCOC(=O)Nc1cc(S(N)(=O)=O)ccc1OC 40216237 ZZCCZTXXNVHZCI-UHFFFAOYSA-N 274.298 0.911 0 40 CCAB CCN1CCO[C@@H](C(=O)N[C@@H]2CCN(CC3CC3)C2)C1 76092825 IWDZGRNFMZPJEF-ZIAGYGMSSA-N 281.400 0.308 0 40 CCAB OCCNC1CCN(c2ncc(Cl)cn2)CC1 92689425 AMHMKYWOLKTSRX-UHFFFAOYSA-N 256.737 0.681 0 40 CCAB CCSCCN1CCCN(S(C)(=O)=O)CC1 95960393 JAPMFLYENXAKEU-UHFFFAOYSA-N 266.432 0.707 0 40 CCAB CCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O 9830143 ZTGXZVXLPRJUFG-UHFFFAOYSA-N 261.281 0.848 0 40 CCAB CN1CCc2nc(N)c(C(=O)N3CCOCC3)cc2C1 19700530 WYSYMZXPXUAXEI-UHFFFAOYSA-N 276.340 0.124 0 40 CCAB CCS(=O)(=O)N1CC[C@@H](Oc2nc(C)cc(C)n2)C1 390827742 JRNREQYXBYTBKK-LLVKDONJSA-N 285.369 0.896 0 40 CCAB COc1cn(-c2ccccc2)nc1C(=O)O[C@@H](C)C(N)=O 6539507 GUNPBJNKECGRMU-VIFPVBQESA-N 289.291 0.912 0 40 CCAB COCCNC(=O)[C@H](C)Oc1ccc(CC(=O)O)cc1 13316504 XWAKLIVTWRNOEI-JTQLQIEISA-N 281.308 0.844 0 40 CCAB Cc1ccc2nc(CN3CCNCC3)cc(=O)n2c1 37389310 SDOHCPSHWBCNHU-UHFFFAOYSA-N 258.325 0.408 0 40 CCAB C=COCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 3672120 YULITLGMNSQUNL-UHFFFAOYSA-N 284.703 0.247 0 40 CCAB CCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 12342431 ILGCFQGDTRVJEB-UHFFFAOYSA-N 287.319 0.597 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)C(C)(C)C)C[C@H]1O2 2055739403 VKLRWJWEZDQBPR-IVZWLZJFSA-N 254.330 0.394 0 40 CCAB O=C(/C=C/c1ccoc1)NCC1(O)CCOCC1 206712427 ZDTRXPASCXHYCC-OWOJBTEDSA-N 251.282 0.951 0 40 CCAB Cn1ncc2c(NC[C@H](O)CN3CCCCC3)ncnc21 52131479 KGQDDNAZEUMNIE-NSHDSACASA-N 290.371 0.622 0 40 CCAB COC(=O)c1cc(NC(=O)C(=O)NCC(C)C)ccc1O 40284039 FBYVWHSXHPFRLJ-UHFFFAOYSA-N 294.307 0.890 0 40 CCAB CN(C)[C@@H](CNC(=O)c1ccc(O)nn1)c1ccco1 40459536 WRYYCMUBFJJXRK-JTQLQIEISA-N 276.296 0.808 0 40 CCAB COC(=O)CCNS(=O)(=O)N(C)C1CCCCC1 40432334 ISRCLCWHOTWWFT-UHFFFAOYSA-N 278.374 0.648 0 40 CCAB COc1cccc(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1 32780638 DUHNYRVFVQDBDG-LBPRGKRZSA-N 297.376 0.883 0 40 CCAB COc1ccnc(N2CCN(C(=O)c3cccnc3)CC2)n1 52447490 HBLIWHCJAXRHBK-UHFFFAOYSA-N 299.334 0.843 0 40 CCAB O=C1c2ccccc2C(=O)N1[C@@H]1C[C@H](O)[C@H]2OC[C@H]1O2 103522137 ZZHVKCJVSZPUAH-DEKYYXRVSA-N 275.260 0.157 0 40 CCAB Cc1ccnc2nc(C(=O)N(C)CC(=O)NC(C)C)nn12 53638837 XCWVHWGRDGYLKW-UHFFFAOYSA-N 290.327 0.029 0 40 CCAB CN(C)[C@H]1N(c2ccccc2)C(=O)[C@H]2CCC(=O)N21 12413929 IEVGZINLOXFCKB-RISCZKNCSA-N 259.309 0.869 0 40 CCAB CC(=O)[C@@H](C)C(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=O)N[C@]12C 1855905 OUQMTPPQUKTVHA-BLBGDKDGSA-N 296.327 0.193 0 40 CCAB O=S(=O)(O)c1ccc(N2CNC(=S)NC2)cc1 3158888 NJRRXWYDACDKPJ-UHFFFAOYSA-N 273.339 0.132 0 40 CCAB CNC(=O)NC(=O)Cn1cc(C(F)(F)F)ccc1=O 3516428 FCHRXOHFKXGOGN-UHFFFAOYSA-N 277.202 0.323 0 40 CCAB COC[C@H](C)C(=O)N1CCN(C[C@H]2CCCCN2C)CC1 107281724 PBYVGFWACLTPJG-LSDHHAIUSA-N 297.443 0.897 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2cccnc2)C[C@H](C)N1 109067090 YDAGNJKHYJQSQH-UWVGGRQHSA-N 255.343 0.453 0 40 CCAB COc1cccc([C@H](CN2C(=O)COCC2=O)N(C)C)c1 44977794 UDFNFHGRLLHURW-ZDUSSCGKSA-N 292.335 0.683 0 40 CCAB NC(=O)CCN(CC(=O)NCC1CC1)Cc1ccccc1 27885798 QFQIOPDQEZDHEL-UHFFFAOYSA-N 289.379 0.890 0 40 CCAB CCCn1cc(NC(=O)[C@@H]2C[C@H]2C(=O)O)ccc1=O 37788547 CFXGHKWHIIOBKR-NXEZZACHSA-N 264.281 0.918 0 40 CCAB O=C(O)CN(c1ccccc1)[C@@H]1SC(=O)NC1=O 2360585 UKTWOSAHVBWMEA-SNVBAGLBSA-N 266.278 0.887 0 40 CCAB C[C@H](C(=O)NC(N)=O)n1nnc(-c2ccc(Cl)cc2)n1 36885340 PIXSVRVUYVFHPR-ZCFIWIBFSA-N 294.702 0.749 0 40 CCAB CCn1cc(NC(=O)N[C@@H](C)c2nncn2C)cn1 46962655 AMIDRDWTEFPEOI-QMMMGPOBSA-N 263.305 0.914 0 40 CCAB Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O 37433280 IAYRQXXYXXMLQO-UHFFFAOYSA-N 264.281 0.322 0 40 CCAB in-vitro CN(C)CCOC(=O)[C@@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 104184153 CKCBIAGSBBVTDP-DAWVFNFOSA-N 253.298 0.289 0 40 CCAB NC(=O)c1cc([C@@H]2CCCN(C(=O)C3=COCC3)C2)n[nH]1 84338634 FECMHRYSAFEZAB-SECBINFHSA-N 290.323 0.519 0 40 CCAB CCCN(CC(=O)O)C(=O)[C@@H]1CCCN(C(C)=O)C1 38020574 SACCPIHEYWBGCA-LLVKDONJSA-N 270.329 0.568 0 40 CCAB Cn1cccc1C(=O)NC(=O)CSc1nncn1C 3537215 SOWROBRZRDACMV-UHFFFAOYSA-N 279.325 0.202 0 40 CCAB O=C(Cc1cn2ccsc2n1)N[C@@H]1CCCCNC1=O 48607448 UDULVLQHQXQRIG-SNVBAGLBSA-N 292.364 0.723 0 40 CCAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C1 13598454 ASCWPLGREFNBDI-RKDXNWHRSA-N 296.396 0.949 0 40 CCAB CCOC(=O)c1cc(C(N)=O)nn1CC(F)(F)F 408717772 TUPYDQVFIMKFFV-UHFFFAOYSA-N 265.191 0.721 0 40 CCAB COc1ccccc1NC(=O)c1n[nH]c(-n2cnnc2)n1 4786610 SDNAHCIJIDGNFH-UHFFFAOYSA-N 285.267 0.646 0 40 CCAB CC1(C)S[C@@H]2[C@H](NC3=NCCC3)C(=O)N2[C@@H]1C(=O)O 27526104 STJQUFRJAVICMY-NQMVMOMDSA-N 283.353 0.284 0 40 CCAB NC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1ccsc1 7546926 AHFLDJQLBRZTHA-SNVBAGLBSA-N 296.348 0.771 0 40 CCAB O=C(O)/C=C/CN1C(=O)c2ccccc2S1(=O)=O 16837752 ZUTPNDGBTIEHCS-ZZXKWVIFSA-N 267.262 0.472 0 40 CCAB COc1cc2c(cc1[C@@H]1CC(=O)N=C3N=CNN31)OCO2 409379064 UZDJIXUPEBTMFB-QMMMGPOBSA-N 288.263 0.600 0 40 CCAB CCOC(=O)C(=O)Nc1cccc(C(=O)OC)c1 20184888 GYAOEARHIRGANA-UHFFFAOYSA-N 251.238 0.975 0 40 CCAB COc1ccc(-c2nnc3n(c2=O)CC[C@@]32CCNC2)cc1 306126228 DQBMCEMEWQQKMZ-MRXNPFEDSA-N 298.346 0.949 0 40 CCAB Cc1nnc(COC(=O)CNC(=O)c2ccccc2F)o1 24907895 JFXIECPXZORVFR-UHFFFAOYSA-N 293.254 0.990 0 40 CCAB CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCO2 98140726 LGOKODNULYOLRE-UHFFFAOYSA-N 285.321 0.717 0 40 CCAB C[C@@H]1OCC[C@H]1[S@@](=O)CC(=O)N1CCCCC1 179105146 RETPAQJCPWPQKY-RVPKQNPDSA-N 259.371 0.925 0 40 CCAB CC(C)[C@@H](NCc1cnc(N(C)C)nc1)C(=O)O 218756317 CDWNPDQHDXKHEU-SNVBAGLBSA-N 252.318 0.741 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](CO)[C@@H]1c1ccc2c(c1)OCO2 218135674 VWTSPLBFTNYQJR-KPXOXKRLSA-N 270.306 0.534 0 40 CCAB O=C(NCc1ccc(F)cc1)N[C@H]1CCS(=O)(=O)C1 31034999 RDLTVYRIUDDJQP-NSHDSACASA-N 286.328 0.812 0 40 CCAB Cc1nnsc1C(=O)N1CCc2ncncc2C1 211123159 YVHFICZJPVKJLT-UHFFFAOYSA-N 261.310 0.835 0 40 CCAB COc1ncc(CN[C@@H](CCSC)C(=O)O)cn1 218770882 WGZHEKGSZDNDPC-VIFPVBQESA-N 271.342 0.781 0 40 CCAB CCNC(=O)c1cc(N)ccc1N1CCN(C)CC1 225486750 OTPBMAVECCTAGE-UHFFFAOYSA-N 262.357 0.770 0 40 CCAB Cc1cc(NC(=O)NCc2nnc3n2CCC3)no1 22327418 AJKPJXKGZLUQRL-UHFFFAOYSA-N 262.273 0.842 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)ncn2CCN 45796153 NTWKLFKKBYYJLQ-UHFFFAOYSA-N 268.342 0.245 0 40 CCAB C[C@@H]1COCCN1CCCN1C(=O)NC(C)(C)C1=O 48572859 VUFFSRITJRROCW-SNVBAGLBSA-N 269.345 0.428 0 40 CCAB CC(C)NC(=S)NC[C@H]1CCS(=O)(=O)C1 40168787 NTBQOGQZGSAKLJ-MRVPVSSYSA-N 250.389 0.294 0 40 CCAB CN(C)c1ncc2c(n1)CN(C[C@@H]1CCCO1)C2=O 46087066 RXNCBIZUWUQTMF-VIFPVBQESA-N 262.313 0.677 0 40 CCAB Cn1c(CCNC(=O)[C@@H]2CCNC2)nc2ccccc21 237735354 ONJPDXMVOBKXBF-LLVKDONJSA-N 272.352 0.842 0 40 CCAB COc1nccc(NC(=O)N2CCO[C@@H]([C@@H](C)O)C2)n1 333858992 YYHOFYYTMQIDGR-RKDXNWHRSA-N 282.300 0.099 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@@H]1CCCC2(CNC2)O1 96051010 UMKIFMXAOUOLDK-MNOVXSKESA-N 254.330 0.193 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)c1ccccn1)CC2 96062209 NPTSTXDNNWEHGB-NSHDSACASA-N 289.335 0.591 0 40 CCAB CC1(C)OC[C@H]([C@@H]2O[C@H](O)[C@@H]3OC(C)(C)O[C@@H]23)O1 245204954 JWWCLCNPTZHVLF-KBDSZGMXSA-N 260.286 0.375 0 40 CCAB CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)CC2CC2)C1 257254006 KBEVXTTVLDZWIM-SNVBAGLBSA-N 297.380 0.929 0 40 CCAB O=C(CN1CCOC[C@@H]1c1ccn[nH]1)N1CCCCC1 257303297 SGQMSLLILDFCPU-CYBMUJFWSA-N 278.356 0.796 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCOC[C@H]2c2ccn[nH]2)n1 257343181 ZRVBKOFULPINSR-ZDUSSCGKSA-N 289.339 0.823 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2cn3c(C)cccc3n2)[C@H]1O 257269276 MPHUCTZFVPCILH-MPKXVKKWSA-N 289.335 0.911 0 40 CCAB CO[C@H]1CCN(C(=O)CCC(=O)O)C[C@@]12CCCO2 257333201 YAPOFITUGAZFOU-GWCFXTLKSA-N 271.313 0.648 0 40 CCAB COC(=O)C1(NC(=O)c2cc3n(n2)CCCO3)CCCC1 90626824 NQEWKZLACLKODW-UHFFFAOYSA-N 293.323 0.881 0 40 CCAB O=S1(=O)CC[C@H](N(Cc2ccccc2)C[C@@H](O)CO)C1 575420170 GPRXXTHRNDEIDZ-UONOGXRCSA-N 299.392 0.029 0 40 CCAB O[C@@H]1[C@H](O)COC[C@H]1CNCc1cc2ccccc2o1 585287310 XJOMCWDZHXPVKO-KYOSRNDESA-N 277.320 0.891 0 40 CCAB CN(C)C[C@H]1CCn2nccc2CN1Cc1cnn(C)c1 585098375 XEHGKUDYGWVHHY-CQSZACIVSA-N 288.399 0.953 0 40 CCAB CONC(=O)N1CCN([C@@H](C)C(F)(F)F)CC1 167042280 YSYFDYXQBQTOOL-ZETCQYMHSA-N 255.240 0.826 0 40 CCAB CC[C@@H](NC[C@H](O)COc1ccccc1)C(=O)O 5468446 QATZNIIBFLMNFE-CMPLNLGQSA-N 253.298 0.879 0 40 CCAB CCOC(=O)[C@](NC(C)=O)(N1CCOCC1)C(F)(F)F 19419468 XYUOPOWSAKWWMC-JTQLQIEISA-N 298.261 0.276 0 40 CCAB CS(=O)(=O)N1CC[C@H](Oc2ncc(F)cn2)C1 390828160 PEFHHWYSRAURJS-QMMMGPOBSA-N 261.278 0.028 0 40 CCAB CCOCCOC(=O)/C=C\C(=O)OCCOCC 100924624 FAOJZHMRXJJQCB-WAYWQWQTSA-N 260.286 0.702 0 40 CCAB CC(=O)Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O 4341806 SAUQBMQUYFCULI-UHFFFAOYSA-N 287.254 0.705 0 40 CCAB COc1cccc(/C=c2\sc3n(c2=O)CCN=3)c1OC 5372418 GFKWWRSHQGOVHQ-FLIBITNWSA-N 290.344 0.389 0 40 CCAB CO[C@H]1[C@H](CNC(=O)Cc2ccccn2)COC[C@H]1OC 643585417 INRBSLGVVAPPKO-KYOSRNDESA-N 294.351 0.417 0 40 CCAB CCc1cc(C(=O)N2C[C@@H]3CN(C)C[C@H]3C2)ncn1 1888834979 AKXWGXCALGSLHQ-QWRGUYRKSA-N 260.341 0.673 0 40 CCAB CN(C)C(=O)N1CCN(Cc2nnsc2Cl)CC1 29925883 FPPIQPHOKJDNAR-UHFFFAOYSA-N 289.792 0.991 0 40 CCAB CC(C)NC(=O)[C@@H](C)N1CCN(c2cnccn2)CC1 42632935 XJPQFSBOAPNWFX-GFCCVEGCSA-N 277.372 0.512 0 40 CCAB NC(=O)CCCNC(=O)c1ccc(-n2cccn2)cc1 40523743 KGZUWFSBJVTPLZ-UHFFFAOYSA-N 272.308 0.868 0 40 CCAB CCOC(=O)C1=CNc2nnnn2[C@H]1c1ccc(O)cc1 147190 RVXAFZCFONRYDL-NSHDSACASA-N 287.279 0.841 0 40 CCAB COCCOCC(=O)Nc1ccc(S(C)(=O)=O)nc1 32931687 TXNMLSDNNXPVIZ-UHFFFAOYSA-N 288.325 0.087 0 40 CCAB COc1ccc(S(=O)(=O)NC[C@H]2CCCN2)cc1F 53254538 IFMLMRLCWKIUBE-SECBINFHSA-N 288.344 0.865 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 78878591 KTTRWBAITJZJOL-GXSJLCMTSA-N 276.340 0.659 0 40 CCAB C[C@@H]1C[C@H]1N1C[C@H](NC(=O)CCc2cnn(C)c2)CC1=O 76067551 MHVVEBNBDUHPHK-RAIGVLPGSA-N 290.367 0.478 0 40 CCAB CC(=O)c1nn(-c2cc(C)cc(C)c2)c(=O)[nH]c1=O 1392141 FBOOTTCDPRCYLG-UHFFFAOYSA-N 259.265 0.740 0 40 CCAB NC(=O)NC(=O)CCCCCCCCC(=O)NC(N)=O 4727000 IMGDKCCXCHKOPK-UHFFFAOYSA-N 286.332 0.497 0 40 CCAB COc1cc(C(=O)O)cc(Cl)c1OCC(N)=O 12505113 HUTQUCJPTHQNMR-UHFFFAOYSA-N 259.645 0.911 0 40 CCAB C[C@@H]1CCN([C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C1 107047174 UAWZECVLZMKRQJ-IJLUTSLNSA-N 288.413 0.362 0 40 CCAB Cc1cc(C(=O)NC[C@H]2CCS(=O)(=O)C2)on1 44721477 BPTUJIAIMZSZRE-MRVPVSSYSA-N 258.299 0.148 0 40 CCAB CCn1cnnc1CNC(=O)Nc1nnc(C)s1 44970876 BMQHCOSYBNVJJJ-UHFFFAOYSA-N 267.318 0.780 0 40 CCAB COC[C@@H](NC(=O)c1coc2ccccc12)C(N)=O 89386091 MFVKMPSGTYKLBT-SNVBAGLBSA-N 262.265 0.663 0 40 CCAB O=C(NCCN1C(=O)CNC1=O)Nc1cccc(F)c1 75138272 RFKPZQZVXVRSGX-UHFFFAOYSA-N 280.259 0.499 0 40 CCAB CN([C@@H]1CCSC1)S(=O)(=O)c1c[nH]c(C(=O)O)c1 37174735 SSYZCZQNJYKRKX-SSDOTTSWSA-N 290.366 0.839 0 40 CCAB C[C@@H]1CCCN(CCNC(=O)Cn2ccccc2=O)C1 46862642 IJWAFXIWPGXRNI-CYBMUJFWSA-N 277.368 0.696 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3C4C5[C@]6(CC=CC[C@]516)[C@H]2[C@@H]43 104287408 WDYAGNOENDYYHH-CMBNYYEMSA-N 269.304 0.286 0 40 CCAB CCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 64805792 WAMNHAKKTLYHNX-QWRGUYRKSA-N 274.386 0.164 0 40 CCAB COC(=O)c1ccccc1N1CCS(=O)(=O)CC1 4054146 KPSGAZCXJZAKTK-UHFFFAOYSA-N 269.322 0.708 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1ccc2[nH]ccc2c1 13625244 UCXCOGCQYBPFNA-MRVPVSSYSA-N 261.281 0.603 0 40 CCAB O=C(COc1ccccc1P(=O)(O)O)NC1CCCC1 9306561 OUYPHOGRFCIRMR-UHFFFAOYSA-N 299.263 0.927 0 40 CCAB in-vitro CC(=O)[C@@H]1[C@H](c2cnn(C)c2C)n2ncnc2N[C@]1(C)O 6527559 OGIHHVZSXQBOLL-NTZNESFSSA-N 290.327 0.249 0 40 CCAB Cc1nc2ncnn2c(N2CCN(C)CC2)c1Cl 4993531 XTBYAWFNLWBPBQ-UHFFFAOYSA-N 266.736 0.838 0 40 CCAB CCc1cc(C(=O)N(CC(=O)O)CC2CC2)n(C)n1 90125534 UKUQXESCHWQFHD-UHFFFAOYSA-N 265.313 0.919 0 40 CCAB COc1ccnc(NC[C@H]2CN(C3CC3)CCO2)n1 69894320 PXNJYRAAGIGQNP-NSHDSACASA-N 264.329 0.760 0 40 CCAB CNC(=O)[C@@H](C)Sc1nnnn1-c1ccc(O)cc1 9995913 AXPFUMUUQFLYEP-SSDOTTSWSA-N 279.325 0.595 0 40 CCAB Cn1nccc1C(=O)NCC(=O)NCc1ccco1 63475804 VOMBHDRKVYEUPW-UHFFFAOYSA-N 262.269 0.059 0 40 CCAB CNc1cc([C@H]2CN(S(C)(=O)=O)CCO2)nc(C)n1 72387720 DHXDNRVHGUBGMK-SNVBAGLBSA-N 286.357 0.160 0 40 CCAB CC(C)=CC(=O)N1CCN(c2ncccn2)C[C@H]1C(=O)O 71730220 PZJWPHLIEOEXJP-NSHDSACASA-N 290.323 0.545 0 40 CCAB CC(=O)N1CCC[C@@H](Cc2nccnc2C(=O)O)C1 72344034 MYROMVYOJFCVHQ-JTQLQIEISA-N 263.297 0.976 0 40 CCAB NC(=O)CNc1cc(CC[C@H]2CCCCN2)ncn1 72386747 XQNQDLAVVLGOJN-SNVBAGLBSA-N 263.345 0.449 0 40 CCAB CS(=O)(=O)N1CCC[C@H](Cc2ncccn2)C1 72381737 BEJLMIJNYYPSSL-SNVBAGLBSA-N 255.343 0.691 0 40 CCAB O=C1CCSC[C@@H](C(=O)NCc2ccccc2)N1 75171124 SNQVYNVSJRVYDO-NSHDSACASA-N 264.350 0.925 0 40 CCAB CC(Nc1ccccc1N)=C1C(=O)NC(=O)NC1=O 96787045 IPGOTHCCSQXAOX-UHFFFAOYSA-N 260.253 0.321 0 40 CCAB O=C1C[C@@H](c2cccnc2)C2(CCN(CCO)CC2)N1 96261211 WYRWBFXJEOICCX-ZDUSSCGKSA-N 275.352 0.512 0 40 CCAB O=C1CCCN1[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12 96064526 GMYMWBCIBSWXFG-BZPMIXESSA-N 288.351 0.835 0 40 CCAB CN(C)C(=O)N1CC[C@]2(CCN(c3cnn(C)c3)C2=O)C1 96159590 AVAFQQUVUAUQED-AWEZNQCLSA-N 291.355 0.531 0 40 CCAB COCCn1cc2c(n1)[C@@H](CNC(=O)N(C)C)OCC2 96059720 RRDLIODCTVQQFY-LLVKDONJSA-N 282.344 0.415 0 40 CCAB CN1CCN(C[C@@H]2CN(C)Cc3nccn3C2)CC1 96067027 QABOUCZZNUNQAQ-ZDUSSCGKSA-N 263.389 0.192 0 40 CCAB CN(C)C[C@@H]1CO[C@@H]2CN(c3cc(N(C)C)ncn3)C[C@@H]21 247963420 FVEZLVRKFLTKLB-JHJVBQTASA-N 291.399 0.555 0 40 CCAB CC(C)c1ncc(C(=O)N2CC[C@@](O)(CN(C)C)C2)cn1 257306824 SWCQXFQJQFMPOV-OAHLLOKOSA-N 292.383 0.739 0 40 CCAB O=C(CN1CCOCC1)N1CC[C@@H](c2cc[nH]n2)C1 257227965 FRUHYIKURZEZPT-LLVKDONJSA-N 264.329 0.058 0 40 CCAB Cc1cc(NC(=O)c2cccn(CC(=O)O)c2=O)no1 257198251 XEQVYLQXQXSAMN-UHFFFAOYSA-N 277.236 0.482 0 40 CCAB O=C1NCCN1C1CCN(c2ncnc3[nH]ccc23)CC1 69437089 VPEVOJGFBKCBAD-UHFFFAOYSA-N 286.339 0.952 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)Nc1cccc(C(=O)NC)c1 57405963 ODROLRMTQXRVBS-VIFPVBQESA-N 292.339 0.692 0 40 CCAB C[C@H](CS(C)(=O)=O)NC(=O)c1cccc(F)c1 78681926 SYXJSYJWLJQFQL-MRVPVSSYSA-N 259.302 0.989 0 40 CCAB CC[C@H](NC[C@@H](O)COc1ccccc1)C(=O)O 5467609 QATZNIIBFLMNFE-PWSUYJOCSA-N 253.298 0.879 0 40 CCAB COc1ccc(N2C[C@@H](NC(N)=O)CC2=O)cc1OC 5202257 BSPCNVLBJCVZMB-QMMMGPOBSA-N 279.296 0.477 0 40 CCAB O=C(O)[C@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2 11727243 ALRFGMNPDJWCRG-SECBINFHSA-N 263.249 0.991 0 40 CCAB COc1ccc2nnc(CNC(=O)c3ccc(C)nc3)n2n1 238818403 CAINLMKICDDJJC-UHFFFAOYSA-N 298.306 0.766 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O 1565555542 JZIZSHJUXUNGEL-MNOVXSKESA-N 291.355 0.002 0 40 CCAB COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1 3070355 ZACCMBDKBQLRAM-SECBINFHSA-N 257.311 0.835 0 40 CCAB C[C@H]1C(=O)N(CC(N)=O)C(=O)N1c1ccc(F)cc1 21266975 KXBPZGMKWJSYHQ-ZETCQYMHSA-N 265.244 0.468 0 40 CCAB CCNC(=O)c1nn(-c2ccc(OCC)cc2)nc1CO 21172983 KKEGVMLVSONCSY-UHFFFAOYSA-N 290.323 0.908 0 40 CCAB CNC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 23028401 PLOYXSWDNITFNM-LLVKDONJSA-N 298.364 0.504 0 40 CCAB CCN1CN2C(=O)N[C@@H]3[C@@H]2N(C1)C(=O)N3C1CCCCC1 12411966 PDHBYQZYNASDMN-RYUDHWBXSA-N 293.371 0.985 0 40 CCAB CN(C(=O)CC(C)(C)CC(=O)O)[C@@H]1CCS(=O)(=O)C1 61826408 WFJXCQZTFWXBLD-SECBINFHSA-N 291.369 0.523 0 40 CCAB COc1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 1235570 UZGUFHKCGRARPK-QWRGUYRKSA-N 257.311 0.265 0 40 CCAB CCCCSc1nc2c(=O)n(C)c(=O)n(C)c2n1C 1593043 GMLUULJWTSUJBR-UHFFFAOYSA-N 282.369 0.863 0 40 CCAB C[C@H](C(=O)NC(N)=O)N1CCN(c2ccccc2F)CC1 12550228 ACLXNOKQAZJNHU-SNVBAGLBSA-N 294.330 0.531 0 40 CCAB CCOc1ccc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1 6265635 VOBWZDHNBMKBTD-UHFFFAOYSA-N 277.236 0.018 0 40 CCAB Cc1cc(C(=O)OCCO)cc(S(N)(=O)=O)c1C 43858109 NYEYDRFBAHFNRE-UHFFFAOYSA-N 273.310 0.100 0 40 CCAB O=C(Cn1[nH]c(=O)ccc1=O)N[C@@H](c1ccccc1)C1CC1 89825972 PSPOVQFZFVRLEH-INIZCTEOSA-N 299.330 0.804 0 40 CCAB C[C@@H](O)CNS(=O)(=O)c1cccc(C(=O)O)c1 2035321 MHVJNZVEQXRANE-SSDOTTSWSA-N 259.283 0.044 0 40 CCAB CN(C)C(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O 58161551 DYZNEWZHUVYANP-ZDUSSCGKSA-N 275.352 0.377 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)N1CCOC[C@@H]1C 44969708 CHNRTFUVYXKYCT-QWRGUYRKSA-N 252.318 0.702 0 40 CCAB CCCCn1nc(C(=O)O[C@@H]2C[C@H](C)OC2=O)ccc1=O 95377695 RGZSHXYKBXKTJS-GXSJLCMTSA-N 294.307 0.904 0 40 CCAB COC(=O)c1ccc(CNC(=O)Cn2ccnc2)cc1 10809322 SYZJXBQERUMUKO-UHFFFAOYSA-N 273.292 0.986 0 40 CCAB CCCCC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29199134 IMGGSJDXHZLGIB-JTQLQIEISA-N 262.375 0.717 0 40 CCAB CC(C)(C)OC(=O)NC1CCN(C(=O)CN)CC1 58040916 JCGBFZUMEHAGBS-UHFFFAOYSA-N 257.334 0.461 0 40 CCAB O=C(O)CNS(=O)(=O)c1ccc(F)c(F)c1F 3289735 YFDLVBJUNIEITC-UHFFFAOYSA-N 269.200 0.467 0 40 CCAB C[C@@H](NC(=O)c1ccco1)C(=O)N1CCC(C(=O)O)CC1 37433278 MGRNWASBSYZWOG-SECBINFHSA-N 294.307 0.721 0 40 CCAB NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O 3886031 KGNNVUXXSWNUIE-QMMMGPOBSA-N 270.672 0.398 0 40 CCAB C[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C1CC1 9364058 HJWYYPHNXWHRAD-ZETCQYMHSA-N 281.337 0.933 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)CCN(C)CC(N)=O)c1 65464133 IZHADKMZHGBEQL-UHFFFAOYSA-N 284.381 0.494 0 40 CCAB Cc1cc(C)c(CNC(=O)NC[C@H]2CCOC2)c(=O)[nH]1 65475531 QIKVOECBWFGJQV-LLVKDONJSA-N 279.340 0.827 0 40 CCAB CCC(C)(C)NC(=O)CN1C(=O)N[C@](C)(COC)C1=O 66082990 OLBZCHWHFLUMAG-CYBMUJFWSA-N 285.344 0.248 0 40 CCAB O=C(CSc1ccccn1)N[C@@H]1CCS(=O)(=O)C1 5622299 LQVUMJFEWKNWFU-SECBINFHSA-N 286.378 0.477 0 40 CCAB OCCN1CCN(Cc2cccc3c2OCO3)CC1 89774321 NORWAKRHMYMPEI-UHFFFAOYSA-N 264.325 0.525 0 40 CCAB COCCN1CCC[C@H]1CNC(=O)c1cccc(=O)n1C 89741094 LXKRYDILEQDAQG-LBPRGKRZSA-N 293.367 0.226 0 40 CCAB COc1ccc([C@H]2CN(C(=O)c3ncc[nH]3)C[C@@H]2N)cc1 91364772 SGQHHWZRZRQUEO-OLZOCXBDSA-N 286.335 0.985 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc2ccccn12 8245042 WUPDLAPQPSSPLW-SSDOTTSWSA-N 279.325 0.666 0 40 CCAB C[C@H](C(=O)OCC(=O)NCc1ccco1)N1CCOCC1 71921302 FMYPUWKQMRAGFX-LLVKDONJSA-N 296.323 0.160 0 40 CCAB CN1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1 67897178 QPZIGXIVBJSNAF-OLZOCXBDSA-N 264.300 0.867 0 40 CCAB biogenic,in-vitro CCn1nc(C)c(C(=O)NC2CCN(CCO)CC2)c1C 1003805584 YKHJHKKOAQJBBN-UHFFFAOYSA-N 294.399 0.706 0 40 CCAB CC(=O)N1CC(=O)N(c2cccnc2)C[C@]12CCNC2 306134779 NYCGLEBBUXAZNO-CQSZACIVSA-N 274.324 0.009 0 40 CCAB CNC(=O)[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 72368507 NHVYAGHEHGQJNN-VIFPVBQESA-N 250.302 0.018 0 40 CCAB CNC(=O)CN1CCC(NC(=O)CCC(F)(F)F)CC1 79523212 JZPYAUCZTXUZIT-UHFFFAOYSA-N 295.305 0.656 0 40 CCAB Cc1cc(=O)[nH]c([C@@H]2CCCN(C(=O)c3cnccn3)C2)n1 72363968 ONZPMPMXQJZQTB-LLVKDONJSA-N 299.334 0.888 0 40 CCAB Cc1cc(NC(=O)C(=O)NCC[C@@H](O)c2ccco2)no1 77112016 KWUBRVGUWSOSBV-SECBINFHSA-N 293.279 0.754 0 40 CCAB CCC(=O)NS(=O)(=O)c1cnn(CC(F)F)c1 193719043 VVBVWZLLDWVAMC-UHFFFAOYSA-N 267.257 0.363 0 40 CCAB CS(=O)(=O)N[C@@H]1CCN[C@H]1Cc1ccccc1 96261361 OGJDNIZLLSUJGJ-NEPJUHHUSA-N 254.355 0.509 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1cccc(N)c1 96525214 RNJQZRWJFYCAGV-QWRGUYRKSA-N 258.343 0.064 0 40 CCAB Cc1nnc(NC(=O)c2ccc3nnnn3c2)s1 94993124 ZHBZXBKXMVRYGH-UHFFFAOYSA-N 261.270 0.537 0 40 CCAB O=C(c1ccnnc1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96110669 FPKYSNMYTOLPGW-BETUJISGSA-N 296.334 0.475 0 40 CCAB CC(=O)N1CCN(Cc2ncccc2C)C[C@H](C(N)=O)C1 257318729 VPDFQJBJTHNFNB-ZDUSSCGKSA-N 290.367 0.156 0 40 CCAB CC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O 257202024 AKDVXTDTWAKUOO-MQYQWHSLSA-N 265.309 0.454 0 40 CCAB CC(=O)NCC(=O)N1CC[C@@]2(C)[C@@H]1CCCCCN2C 257222969 DVILDGZWRPJMBC-ZFWWWQNUSA-N 281.400 0.988 0 40 CCAB O=C(NC1CC1)C1CN(c2cc(-n3ccnc3)ncn2)C1 390826532 AETFULYZDVTSMK-UHFFFAOYSA-N 284.323 0.377 0 40 CCAB COC[C@H]1CN(C(=O)c2cnn(C)c2)CC12CCNCC2 585104393 ZQYBRAMDGWKGLO-CYBMUJFWSA-N 292.383 0.508 0 40 CCAB Cc1cc(C)n2nc(C(=O)N3CCOCC3)nc2n1 807058 ONBHCKYNNVAAEJ-UHFFFAOYSA-N 261.285 0.214 0 40 CCAB CC[C@H](C)[C@@H](NC(=O)c1ccn(C)c(=O)c1)C(=O)OC 84721555 YGWIDCGTRRVBAW-JOYOIKCWSA-N 280.324 0.703 0 40 CCAB CC(C)c1nccn1CC(=O)NC(=O)NC1CC1 96500036 PIZZOEXBJLRFRZ-UHFFFAOYSA-N 250.302 0.995 0 40 CCAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cnn(C)c1 11211233 DOLBOLLCWNGJFA-SNVBAGLBSA-N 280.353 0.776 0 40 CCAB O=S(=O)(Nc1cnccn1)c1ccc(O)cc1 14983426 WGKGVGRMILDZQK-UHFFFAOYSA-N 251.267 0.983 0 40 CCAB Cc1ccc(C(=O)NCCn2ccnc2)c(=O)n1C 19131783 KTJNYSMMPSHMDS-UHFFFAOYSA-N 260.297 0.320 0 40 CCAB Cc1cc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c(C)o1 19275209 KOVBBGZJEXNGGV-VIFPVBQESA-N 268.269 0.345 0 40 CCAB O=C(CCOc1cccc(F)c1)N[C@@H]1CCCNC1=O 19294258 FMBOVQCXTKVRLX-GFCCVEGCSA-N 280.299 0.989 0 40 CCAB Cc1nn(C)cc1C(=O)NCCCN1CCCC1=O 12015629 KCPLGZHKJRQTNB-UHFFFAOYSA-N 264.329 0.471 0 40 CCAB CCOC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21 34071266 CRPCSEZDTZRRFH-NSHDSACASA-N 262.309 0.856 0 40 CCAB in-vitro COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(N)=O 5955442 HSJATCZUGNBUKG-YFKPBYRVSA-N 272.688 0.961 0 40 CCAB CNC(=O)CN1CCC(NC(=O)c2sccc2C)CC1 25227238 HDWVCCPWSJPRBD-UHFFFAOYSA-N 295.408 0.997 0 40 CCAB CN1CCCC[C@@]2(CN(C(=O)c3ccno3)CCO2)C1=O 2037984192 SZJOBMDPYJPBRN-CQSZACIVSA-N 293.323 0.528 0 40 CCAB O=C1CC[C@@]2(CCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)N1 1565549572 ZUSYFOSPRBKQDI-REJLFOLJSA-N 278.352 0.540 0 40 CCAB CC(C)CS(=O)(=O)N1CC(N2C(=O)CSC2=O)C1 206955426 OVORJUUWVAYDLB-UHFFFAOYSA-N 292.382 0.352 0 40 CCAB COc1nc(CNC(=O)Cn2cccc2)nc(N(C)C)n1 575608391 SXHWXHCQTKZRCS-UHFFFAOYSA-N 290.327 0.064 0 40 CCAB NC[C@@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1 50246879 BXGYIIFGYQODJK-NSHDSACASA-N 272.345 0.936 0 40 CCAB OCCN1CCN(C[C@H](O)c2cc(F)ccc2F)CC1 51091347 ONIAYHWVKCCKCB-AWEZNQCLSA-N 286.322 0.608 0 40 CCAB CCc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)o1 40511008 MKSGBIYDTODDIQ-MRVPVSSYSA-N 257.311 0.759 0 40 CCAB CNC(=O)c1ccc(CNC(=O)c2ccc[nH]c2=O)cc1 32796133 PRZLQKNDHHGKAT-UHFFFAOYSA-N 285.303 0.665 0 40 CCAB COCC[C@@H](NC(=O)c1ccc2c(c1)CCO2)C(=O)O 52784239 HRDVFNWAAIGCKF-LLVKDONJSA-N 279.292 0.841 0 40 CCAB C[C@H]1C(=O)N(CCC(N)=O)C(=O)N1c1ccccc1 22096277 IVRSNOJNYJLKCR-VIFPVBQESA-N 261.281 0.719 0 40 CCAB O=C(O)[C@H]1[C@H](C(=O)NCc2ccncc2)[C@H]2CC[C@H]1O2 104195913 SADJDRDGZDWLOM-DDHJBXDOSA-N 276.292 0.576 0 40 CCAB Nn1c(SCCN2CCOCC2)nnc1-c1ccco1 23138207 WIPUZRJGTUNUKM-UHFFFAOYSA-N 295.368 0.676 0 40 CCAB COc1ccc(OC)c2[nH]c(=O)c(CCC(=O)O)nc12 1717193 ZLJXFCRZYNKVJI-UHFFFAOYSA-N 278.264 0.958 0 40 CCAB CC1(C)OC[C@@H]([C@@H](O)[C@@H](O)[C@@H]2COC(C)(C)O2)O1 3850179 ODYBCPSCYHAGHA-AATLWQCWSA-N 262.302 0.011 0 40 CCAB COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 35249126 KOPCJNLVTPCFCF-UHFFFAOYSA-N 284.337 0.655 0 40 CCAB O=C1CN(C(=O)[C@@H]2Cc3ccccc3S2)CCN1 57547768 WPHWWNHDRSYRSR-NSHDSACASA-N 262.334 0.662 0 40 CCAB COC(=O)CS[C]1NN=C(SCC(=O)OC)S1 107995383 PTVVAQRVTBVRHL-UHFFFAOYSA-N 295.387 0.853 0 40 CCAB CCN1CCCC2(CCN(C(=O)CNC(C)=O)CC2)C1=O 108529447 WKRGZTJESAXPKL-UHFFFAOYSA-N 295.383 0.374 0 40 CCAB O=C(NC1CC1)c1nnc2ccc(N3CCOCC3)cc2n1 57280156 JNLFOSHATMZOJA-UHFFFAOYSA-N 299.334 0.754 0 40 CCAB CC1CCN(CCCNC(=O)c2ccc(=O)n(C)n2)CC1 28070097 BWNMNYOCBFVGKG-UHFFFAOYSA-N 292.383 0.632 0 40 CCAB Cc1ccc(/C=C/C(=O)NCCN2CCCS2(=O)=O)o1 58404884 ZAQJZKZAHXSXJV-AATRIKPKSA-N 298.364 0.753 0 40 CCAB O=S(=O)(N[C@H]1CCNC1)c1cc(F)ccc1F 36284459 BLUJSOVMNHBQRC-QMMMGPOBSA-N 262.281 0.605 0 40 CCAB CN(C)CCN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C)CC[C@H]2O1 104259404 YQTZRPDWEOWTRA-VWMGYNLJSA-N 252.314 0.101 0 40 CCAB CN(C)CCOC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100945828 CWALOFVVNJBARB-XWLWVQCSSA-N 253.298 0.614 0 40 CCAB C[C@@H](Oc1ccc(/C=C2\NC(=O)NC2=O)cc1)C(=O)O 14011426 OWTWMCDGDJMLEM-LWYMYGMPSA-N 276.248 0.719 0 40 CCAB Cc1ccc(OCCN2C[C@@H](O)C[C@@H]2C(N)=O)cc1 65565566 KKJYFNPBWHOFPK-WCQYABFASA-N 264.325 0.294 0 40 CCAB CCOCCCNC(=O)CN1C(=O)NC2(CCCC2)C1=O 14237928 GJASXSPJHDFLHY-UHFFFAOYSA-N 297.355 0.394 0 40 CCAB O=C(CSc1ncccn1)NC[C@H]1CCCO1 6913628 QRBHQSLMTOWSIR-SECBINFHSA-N 253.327 0.864 0 40 CCAB O=C(c1ccncc1)N1CCN([C@H]2CCC[C@@H]2O)CC1 84615052 SXJIEHSJBUMPBH-KBPBESRZSA-N 275.352 0.753 0 40 CCAB CN(Cc1nc[nH]n1)S(=O)(=O)c1ccccc1N 80511266 HLJMXBIYFBUWJN-UHFFFAOYSA-N 267.314 0.208 0 40 CCAB CCC(C)(C)C(=O)N1CCN(CCS(C)(=O)=O)CC1 71889085 YMVZXXZFDHUQHF-UHFFFAOYSA-N 290.429 0.611 0 40 CCAB C[C@@H](NCc1nnnn1C1CC1)[C@@H](C)n1cccn1 71882103 HJIOMGXIXLFZSQ-NXEZZACHSA-N 261.333 0.944 0 40 CCAB CC(C)CCO[C@H](C)C(=O)N1CCN(CC(N)=O)CC1 71832916 LFDCVJGVZXCEFM-GFCCVEGCSA-N 285.388 0.067 0 40 CCAB C[C@H](O)CN1CCC(CN(C)CCC(=O)N(C)C)CC1 69917491 SJTJHUDCQQHZGC-ZDUSSCGKSA-N 285.432 0.489 0 40 CCAB Cc1cc(O)c(-c2ccnc(N3CCOCC3)n2)c(=O)o1 70666192 QHKFGTYOTLVSAW-UHFFFAOYSA-N 289.291 0.947 0 40 CCAB biogenic COc1ccc(C2=CCN(S(N)(=O)=O)CC2)cc1 95953822 AHLNKVVFKNKKCJ-UHFFFAOYSA-N 268.338 0.988 0 40 CCAB CCCN(CCN1CCSCC1)CC(=O)NC 75109108 ZLXWCGNEZIYQGN-UHFFFAOYSA-N 259.419 0.493 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)CN)C1 79390182 YSZXOFOAHLRVLD-SECBINFHSA-N 257.334 0.318 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)O 218530314 MJMSROPJBIXBPJ-KKZNHRDASA-N 289.740 0.633 0 40 CCAB CNc1cc([C@@H]2CCN2S(C)(=O)=O)nc(C)n1 72387465 LZNIIXGHMLZJEY-VIFPVBQESA-N 256.331 0.533 0 40 CCAB O=C(Nc1nc2c(s1)CNCC2)c1cnccn1 36233051 LOHZHKZPFIBZSL-UHFFFAOYSA-N 261.310 0.831 0 40 CCAB Cc1n[nH]c(SCCNC(=O)c2cnn(C)c2)n1 225888112 DLFQDIWQSHHIPA-UHFFFAOYSA-N 266.330 0.369 0 40 CCAB O=C(Cn1cccn1)N1CC[C@H](Oc2cnccn2)C1 225794390 BYCOYUBFYAOWKN-NSHDSACASA-N 273.296 0.353 0 40 CCAB CS(=O)(=O)[C@@H]1CCN(C(=O)N[C@@H]2C=CCCC2)C1 225696350 MJNSLCBPRUGQIH-GHMZBOCLSA-N 272.370 0.924 0 40 CCAB O=C([C@H]1CCCO1)N1CC[C@]2(C[C@H](n3cnnc3)CO2)C1 96072867 JQCDWYAKPZGKJA-SCRDCRAPSA-N 292.339 0.390 0 40 CCAB COc1ccc([C@H](N)[C@@H](CO)S(C)(=O)=O)cc1 96525140 BFEDSEZLSQEWQA-MNOVXSKESA-N 259.327 0.101 0 40 CCAB C[C@@H]1C[C@H]1C(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1 96070871 YFCQZUITHJFBGD-NXEZZACHSA-N 272.370 0.136 0 40 CCAB CNC(=O)[C@H](C)n1c(C(F)(F)F)ccc(N)c1=O 95097762 MQMUCOITZKLCOE-YFKPBYRVSA-N 263.219 0.756 0 40 CCAB OCCN1CCO[C@]2(CCCN(c3ncccn3)C2)C1 96226797 FRINFGKZJKSLRI-CQSZACIVSA-N 278.356 0.140 0 40 CCAB O=C(CCn1ccnc1)N1CC[C@@](O)(CN2CCCC2)C1 257339424 ZBRFTOIUHKOOPH-OAHLLOKOSA-N 292.383 0.332 0 40 CCAB CC(C)C(=O)N[C@@H]1C[C@H]2Oc3cccnc3N[C@H]2[C@@H]1O 257208221 BLEZPGSTTACYMQ-HJQYOEGKSA-N 277.324 0.529 0 40 CCAB Cn1ncc(N2C(=O)c3ccccc3C2=O)c1C(=O)O 616581139 YWSZBJVNJDOSFC-UHFFFAOYSA-N 271.232 0.919 0 40 CCAB CN(C)C(=O)C[C@H]1C[C@H]2CN(C(=O)C3CC(F)C3)C[C@H]2O1 585109113 WQRCFGPYYCFCIX-BEZKJRAVSA-N 298.358 0.829 0 40 CCAB CO[C@@H]1COC[C@@H](CNC(=O)c2cc(C)oc2C)[C@@H]1O 585284525 JGUWWUKNEIIVIR-RTXFEEFZSA-N 283.324 0.649 0 40 CCAB O=C(Cn1ccc2ccccc21)N1CCS(=O)(=O)CC1 57793324 LPPJBAWEWRGMRD-UHFFFAOYSA-N 292.360 0.898 0 40 CCAB CC(C)(C)n1nnnc1SCC(=O)NC1CC1 8250362 OURYFJIOLWZZLD-UHFFFAOYSA-N 255.347 0.799 0 40 CCAB CN(C)c1ccc(C(=O)NC(=O)CC(=O)O)cc1 5334195 KYKGXFQXRZYRAV-UHFFFAOYSA-N 250.254 0.484 0 40 CCAB Cc1nnsc1C(=O)NCCC(=O)N1CCCCC1 19563618 PRRYTQVCFCAPLL-UHFFFAOYSA-N 282.369 0.979 0 40 CCAB CC(=O)N1Cc2cn(C)nc2[C@@H](C(=O)NC2(C)CCC2)C1 19701761 FGAYJQGEOVIRBH-LBPRGKRZSA-N 290.367 0.925 0 40 CCAB COc1cccc(OCC(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)c1 107286721 JTEUVKCZUGWGPI-MJVIPROJSA-N 295.335 0.322 0 40 CCAB Cn1ccc2ccn(CCNC(=O)Cn3cccn3)c(=O)c21 575618857 WQUXBTNTXLMAND-UHFFFAOYSA-N 299.334 0.353 0 40 CCAB COC(=O)CCN1CCN(c2ccccc2)C(=O)C1=O 1888903810 KDNHTZXQIFVVSE-UHFFFAOYSA-N 276.292 0.425 0 40 CCAB COc1ccc(N[C@@H](C)C(=O)NC(N)=O)c(OC)c1 7056832 QSFAURIJNKHPEX-ZETCQYMHSA-N 267.285 0.699 0 40 CCAB CN1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1 33018954 XFHHNTWKUTXCRG-UHFFFAOYSA-N 279.384 0.409 0 40 CCAB COCc1ccc(C(=O)N2CCN(CCO)CC2)cc1 35186825 YOUZUXXFNVJAJA-UHFFFAOYSA-N 278.352 0.583 0 40 CCAB O=C(O)[C@@H]1CCCN(C(=O)CCn2ccccc2=O)C1 37436496 GLDDHDDKYVZVLD-LLVKDONJSA-N 278.308 0.562 0 40 CCAB CN1C[C@@]2(COCC1=O)CN(Cc1ccncc1)CCO2 2037981170 XUVCOKVMHIPZLP-HNNXBMFYSA-N 291.351 0.141 0 40 CCAB C[C@@H](O)C(=O)N[C@H](Cc1cccc(F)c1)C(=O)O 2060997773 WJGCSFKIWCRAPI-GMSGAONNSA-N 255.245 0.318 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)C3CC(O)C3)CC[C@@H]2C1 1565545704 LCGFEMIIPFFYHV-XSCHDIRWSA-N 296.411 0.715 0 40 CCAB O=c1cc(Nc2ccc(N3CCOCC3)cc2)[nH]c(=O)[nH]1 74338 FRWMSAWOFOONNH-UHFFFAOYSA-N 288.307 0.643 0 40 CCAB Cc1noc(CN2CCC[C@H](NC(=O)C3CC3)C2)n1 1006519330 DTJMJFXIDFAQGG-NSHDSACASA-N 264.329 0.869 0 40 CCAB CC(=O)Nc1nc(C(=O)N2CCOC[C@H]2C)cs1 31115811 HCWUMFSQRSGMLV-SSDOTTSWSA-N 269.326 0.962 0 40 CCAB O=C(CN1CCCC1=O)N[C@H](C(=O)O)c1ccccc1 20259395 NOROAHURZSULHD-ZDUSSCGKSA-N 276.292 0.551 0 40 CCAB CC(C)c1noc(CCC(=O)N[C@@H]2CCCCNC2=O)n1 40522064 PTWDVFPERZNPLC-SNVBAGLBSA-N 294.355 0.911 0 40 CCAB Nc1nccnc1C(=O)Nc1cnn(C[C@@H]2CCCO2)c1 43282311 HDSCXEYYKBYUQX-JTQLQIEISA-N 288.311 0.687 0 40 CCAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](C)O 3072935 QLPPVCNAYGZMPJ-SNVBAGLBSA-N 250.298 0.739 0 40 CCAB CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1 3881600 KEJGAYKWRDILTF-CHHOWFRJSA-N 260.286 0.375 0 40 CCAB CCc1ccc(C(=O)N2CCO[C@@H](C(=O)O)C2)o1 43701810 SYHGXAJJPJBUFM-SNVBAGLBSA-N 253.254 0.768 0 40 CCAB Nc1nc(=O)c2nnn(Cc3ccccc3Cl)c2[nH]1 8615015 BSCJQUSMOYZTPE-UHFFFAOYSA-N 276.687 0.799 0 40 CCAB CN(C)C(=O)CSc1nnnn1Cc1ccccc1 8704193 SQEAAHYIJMPKEN-UHFFFAOYSA-N 277.353 0.902 0 40 CCAB O=C(O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl 35856106 PLVVNHOUDKRXOX-UHFFFAOYSA-N 267.628 0.272 0 40 CCAB C[C@@H](N)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104031899 QEDGSRCMIJUGBU-VWYCJHECSA-N 261.325 0.141 0 40 CCAB Cc1nnc(NC(=O)N2CCC[C@H](CNC(N)=O)C2)s1 47938908 MKMCIFIAWXFUOO-MRVPVSSYSA-N 298.372 0.759 0 40 CCAB C[C@@H](NS(=O)(=O)N1CCCCC1)[C@@H]1CCCO1 28326425 DTAYVEHPLRISOS-MNOVXSKESA-N 262.375 0.874 0 40 CCAB Cc1cccc(OC[C@H](O)CN2CCN(C)CC2)c1 22030817 GVOMHSSSQVZTOK-CQSZACIVSA-N 264.369 0.982 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCN(C)C[C@H]1C(C)C 72291591 FZILDCUQHQZCRG-NSHDSACASA-N 276.402 0.220 0 40 CCAB COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)cc1 62119880 GMVCPNILTBJORS-VIFPVBQESA-N 285.321 0.790 0 40 CCAB CN(C)C(=O)CNc1cccc(OCC(=O)N(C)C)c1 48658333 IGAHMYOJJPYYHK-UHFFFAOYSA-N 279.340 0.654 0 40 CCAB CS(=O)(=O)N1CCN(C(=O)Oc2ccccc2)CC1 49050983 VCAWAUKXDSTSGY-UHFFFAOYSA-N 284.337 0.763 0 40 CCAB CCNC(=O)CN1C(=O)N[C@H](Cc2ccccc2)C1=O 14084698 YMTACJMOARNOMP-LLVKDONJSA-N 275.308 0.286 0 40 CCAB CC(C)CC(=O)Nc1nnc(S(C)(=O)=O)s1 9341468 ANOSMQQCHAGYJR-UHFFFAOYSA-N 263.344 0.926 0 40 CCAB CNC(=O)NC(=O)CN1CCO[C@H](c2cccc(F)c2)C1 66849224 QYMRCOMLFFVYNX-LBPRGKRZSA-N 295.314 0.655 0 40 CCAB CC[C@H](CO)NC(=O)N[C@@H]1CCN(c2ccccc2)C1=O 69476116 YXLJAYSMNQZJMI-DGCLKSJQSA-N 291.351 0.862 0 40 CCAB COC(=O)c1cc(CNS(C)(=O)=O)ccc1OC 69474393 PXKICGMBEHOZDP-UHFFFAOYSA-N 273.310 0.531 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)c2cnc(C)cn2)CC1 69816687 PIJCVDLCEUTRHI-LBPRGKRZSA-N 278.356 0.314 0 40 CCAB COc1ccc(OCC(=O)NC2(C(N)=O)CCCC2)cc1 70877635 SLQLTLNWWUKFNZ-UHFFFAOYSA-N 292.335 0.988 0 40 CCAB COCC(=O)N1CC2(C[C@@H](COCC3CC3)CCN2C)C1 306128121 GQPUQOBXFYKACV-AWEZNQCLSA-N 296.411 0.982 0 40 CCAB CN(C[C@H]1CCC[C@@H]1O)C(=O)NCc1ccon1 95974505 QXDBMAQVFDSDSP-KOLCDFICSA-N 253.302 0.977 0 40 CCAB COCc1nn(CC(=O)NCc2cccs2)c(=O)o1 89420491 WWGJAEQUYMOTCI-UHFFFAOYSA-N 283.309 0.361 0 40 CCAB COCC[C@H](C)NC(=O)N1CCN(Cc2ccon2)CC1 76086889 QYEHFQCXYANRLS-LBPRGKRZSA-N 296.371 0.927 0 40 CCAB Cc1cc(C(=O)N2CCO[C@H](c3nc(C)n[nH]3)C2)[nH]n1 76045213 AJQICINQWILINM-JTQLQIEISA-N 276.300 0.358 0 40 CCAB COC(=O)CN1C(=O)N/C(=C/c2cccn2C)C1=O 408548893 MYHODRBHPOICBI-RMKNXTFCSA-N 263.253 0.091 0 40 CCAB C[C@@H](C(=O)NCC1(O)CCOCC1)N1CCCCCC1 74197334 DMWCSXHJBPBWBW-ZDUSSCGKSA-N 284.400 0.909 0 40 CCAB CN1CCN(S(=O)(=O)c2ccccc2N)CC1 36329570 WAOGTUXWDPGYDB-UHFFFAOYSA-N 255.343 0.205 0 40 CCAB CC(=O)N1CCC[C@H](Cc2cncc(C(=O)O)n2)C1 72344042 MZSKGSWNJCXRSM-SNVBAGLBSA-N 263.297 0.976 0 40 CCAB CNC(=O)CCc1cc(C2CCNCC2)nc(C)n1 72343982 MCLXQWUDYAWCBT-UHFFFAOYSA-N 262.357 0.931 0 40 CCAB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1 218402954 IWSPNPHDONFCQO-OBJOEFQTSA-N 298.360 0.823 0 40 CCAB CNC(=O)[C@@]1(C)CCCN(C(=O)c2coc(C)n2)C1 72386306 YDSNQKCPGZZJCA-ZDUSSCGKSA-N 265.313 0.971 0 40 CCAB COc1cc(OC)cc(C(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)c1 85468706 JLLVBFFHNXHJDI-UHIISALHSA-N 295.335 0.565 0 40 CCAB Cc1csc(N2CCN([C@H]3CCOC3=O)CC2)n1 48573604 CNIBUIVSFYKMRK-JTQLQIEISA-N 267.354 0.889 0 40 CCAB O=C(O)c1nn(-c2ncccc2Cl)nc1C(=O)O 89261680 WOUJTCOEYBCBGW-UHFFFAOYSA-N 268.616 0.712 0 40 CCAB Cc1nn(C)c(C)c1OCC(=O)NCC(C)(C)O 96466825 HKJMRJURTACJGI-UHFFFAOYSA-N 255.318 0.303 0 40 CCAB COCC(=O)N1CCOC[C@H]1c1nccc(NC(C)C)n1 96217507 RMKMWENUUDIYNZ-NSHDSACASA-N 294.355 0.843 0 40 CCAB CCS(=O)(=O)[C@@H](CO)C(=O)c1ccc(C)cc1 96518806 WSQRFIIVWCYBFE-NSHDSACASA-N 256.323 0.973 0 40 CCAB O=C(NCc1nnc2ccccn12)c1ccn2nnnc2c1 96231682 BDRDERLXJPGCMS-UHFFFAOYSA-N 294.278 0.097 0 40 CCAB CCS(=O)(=O)N1C[C@@H]2CN(Cc3ccncc3)C[C@H]2C1 96080798 OBSSKCVEWWRLFB-KBPBESRZSA-N 295.408 0.795 0 40 CCAB Cn1cc(N2C[C@@H](C(=O)N3CCCC3)CC2=O)cn1 96192292 JICQVTBZJBKQIK-JTQLQIEISA-N 262.313 0.395 0 40 CCAB Cc1cccnc1C(=O)N1CCO[C@@H](c2nccnc2N)C1 257219911 DIUUNAYVPPDINV-LLVKDONJSA-N 299.334 0.976 0 40 CCAB O=C(CN1CCOCC1)N1CCO[C@@H](c2ccncc2)C1 257221934 DRFFWEGCJOEQQX-CQSZACIVSA-N 291.351 0.314 0 40 CCAB COc1ncc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 257337439 YSTRXANWESITHY-JSGCOSHPSA-N 279.340 0.601 0 40 CCAB CCN(CC)C(=O)CN1CCC2(CC1)OCCC[C@@H]2O 257215742 CRLBBTBJOFTBTO-ZDUSSCGKSA-N 284.400 0.861 0 40 CCAB COC(=O)[C@@H]1[C@H]2CC[C@@H](CN2)N1C(=O)OC(C)(C)C 710676192 HUVFGQSWLQIIKD-AEJSXWLSSA-N 270.329 0.899 0 40 CCAB CN1C[C@@]2(COCCN(c3cnccn3)C2)CC1=O 585104503 OMTJOIHZFQSAJA-ZDUSSCGKSA-N 262.313 0.162 0 40 CCAB CNc1ncccc1C(=O)N1C[C@@H](CC(N)=O)[C@@H](OC)C1 585276692 HIFUBERTUNFVMM-KOLCDFICSA-N 292.339 0.086 0 40 CCAB COCCCC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69778332 IMPVNHXEFIYGCR-CYBMUJFWSA-N 286.416 0.964 0 40 CCAB Cc1ncsc1C(=O)N[C@H](C)CN1CCOCC1 44940563 BSKNVVAPHCMTFN-SECBINFHSA-N 269.370 0.902 0 40 CCAB Cn1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1=O 37435522 DKTPZRKQLBBTRE-VIFPVBQESA-N 250.254 0.075 0 40 CCAB in-vitro CNC(=O)CCS(=O)(=O)Cc1nc(C(C)(C)C)no1 48482163 BJSBXBRIGWANOJ-UHFFFAOYSA-N 289.357 0.418 0 40 CCAB CC(C)(C)NC(=O)C(=O)NC[C@H](O)c1ccsc1 56906403 RPQYHNJPUHZMOL-VIFPVBQESA-N 270.354 0.812 0 40 CCAB COc1cccc(CCC(=O)N[C@@H]2CCC(=O)NC2=O)c1 89754080 PQGIBNAGULNSSU-GFCCVEGCSA-N 290.319 0.549 0 40 CCAB COc1ccccc1NC(=O)NCCN1C(=O)COC1=O 1775966775 YJFMCMPFTCGUSO-UHFFFAOYSA-N 293.279 0.796 0 40 CCAB CCCCn1nnnc1Cn1nnc2ccccc2c1=O 5505195 QWUQBHYIYLHYNY-UHFFFAOYSA-N 285.311 0.626 0 40 CCAB Cc1cnc(C(=O)NCc2nc(-c3ccncc3)n[nH]2)cn1 12144621 WWJLSLLASSWLLE-UHFFFAOYSA-N 295.306 0.895 0 40 CCAB CN(CC(=O)NC1CC1)c1nnnn1-c1ccccc1 14266739 PDDPUQXZYCONNY-UHFFFAOYSA-N 272.312 0.377 0 40 CCAB CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14862191 MHNPNHNLUUQACT-UHFFFAOYSA-N 298.364 0.457 0 40 CCAB NC(=O)[C@]1(F)CCN(C2=NS(=O)(=O)c3ccccc32)C1 1888842907 CSZREOCEAAWUPC-LBPRGKRZSA-N 297.311 0.035 0 40 CCAB O=C(NC[C@H]1CCCO1)N1CC(n2nccn2)C1 1888844280 PYHXLTQVRMDJEL-SNVBAGLBSA-N 251.290 0.023 0 40 CCAB CS(=O)(=O)N1CC[C@H]2CN(c3ccccn3)C[C@H]21 1889130284 SCMOOXOCLWAXET-WDEREUQCSA-N 267.354 0.552 0 40 CCAB CCCn1nnnc1CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 101355952 FTQPNRCLLBZCPP-NXEZZACHSA-N 275.312 0.534 0 40 CCAB O=P(O)(O)c1ccc2cc(P(=O)(O)O)ccc2c1 146187516 NMGZMFMLLMBNNU-UHFFFAOYSA-N 288.132 0.446 0 40 CCAB COc1cnc(O[C@@H]2CCN(Cc3nnco3)C2)nc1 2087130938 WCTHWLDVXXYFPY-SECBINFHSA-N 277.284 0.522 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@@H]2C1 1565544617 OEUBTWSFXKKUMQ-RGDJUOJXSA-N 280.368 0.058 0 40 CCAB O=C(N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@H]2C1)C1(F)CC1 1565550441 DAFAYUUGGDIOGN-AVGNSLFASA-N 298.358 0.579 0 40 CCAB C[C@@H](CN1CCCCC1)NC(=O)c1c(C(=O)O)cnn1C 12397548 BYDWZPXKRMLBEZ-JTQLQIEISA-N 294.355 0.723 0 40 CCAB Cc1ncsc1C(=O)NCCN1C(=O)COC1=O 575617213 UNDHQDUNWTZFKV-UHFFFAOYSA-N 269.282 0.160 0 40 CCAB O=C(Cn1ncccc1=O)NC[C@H]1COc2ccccc21 585150031 SPWLFVRFQYMPNF-NSHDSACASA-N 285.303 0.536 0 40 CCAB O=S1(=O)C[C@@H]2NC(=S)N([C@@H]3C[C@H]4CC[C@H]3C4)[C@H]2C1 103460155 KJDKRDSDHXICOQ-MFDAYCCISA-N 286.422 0.531 0 40 CCAB Cc1ccc(CC(=O)NCCCNS(C)(=O)=O)cc1 31218110 JAYGXSVOCLEVOA-UHFFFAOYSA-N 284.381 0.593 0 40 CCAB COC(=O)N1Cc2ccc(O)cc2C[C@@H]1C(=O)O 40447955 LAGXLPINSLZGSO-SNVBAGLBSA-N 251.238 0.970 0 40 CCAB CN1[C@H]2CC[C@@H]1CC(OC(=O)CCN1CCOCC1)C2 235628 JBICFMQWCKPGRR-PBWFPOADSA-N 282.384 0.877 0 40 CCAB CC(=O)N1CCN(C(=O)[C@H]2CCC[C@H](N)C2)CC1 55086265 QKBWILWORKCPHF-RYUDHWBXSA-N 253.346 0.195 0 40 CCAB CCOCC(=O)N[C@@H]1Cc2cc(OC)c(OC)cc2[C@@H]1O 1607471 LRMZJOUPYPTLOT-ABAIWWIYSA-N 295.335 0.815 0 40 CCAB COc1cccc(CNS(=O)(=O)N2CCOCC2)c1 55412677 YCESDMURNUDPRD-UHFFFAOYSA-N 286.353 0.362 0 40 CCAB Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F 3783669 KBEMFSMODRNJHE-JFWOZONXSA-N 253.237 0.026 0 40 CCAB in-man CC1(C)O[C@@H]2O[C@@H](C(=O)O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 4247197 HDDAMQVWECBJLO-PZACJGDYSA-N 274.269 0.468 0 40 CCAB CN1N=C(C(=O)NCCOc2ccccc2)CCC1=O 25644506 HRJUTFCDBVVFLI-UHFFFAOYSA-N 275.308 0.790 0 40 CCAB CCCn1c(SCC(=O)NCc2ccco2)n[nH]c1=O 7532397 OXFYVCSSYSQGLB-UHFFFAOYSA-N 296.352 0.983 0 40 CCAB C[C@@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)[C@H](C)CO1 35216308 IYNBNZCDZORPOU-HTQZYQBOSA-N 293.776 0.871 0 40 CCAB C[C@H](NC(=O)C(=O)NCCCN(C)C)c1ccccc1 8221531 MRJYFCJGPLKXGG-LBPRGKRZSA-N 277.368 0.932 0 40 CCAB CCN(CC)C(=S)N1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 103913386 LQCZYEOAWBXANS-XKNYDFJKSA-N 282.365 0.776 0 40 CCAB NC(=O)c1ccc(Cn2c(-c3ncccn3)noc2=O)cc1 58295171 RJBKCKJBSSPTRQ-UHFFFAOYSA-N 297.274 0.441 0 40 CCAB COC(=O)CN1CCN(c2cnc3ccccc3n2)CC1 58268489 VIBJRKJWXKZUIA-UHFFFAOYSA-N 286.335 0.925 0 40 CCAB O=C(Cn1cnnn1)N1CCO[C@@H](c2ccc(F)cc2)C1 44916865 NBPSWOWTAKNVRB-GFCCVEGCSA-N 291.286 0.412 0 40 CCAB CNC(=O)NCC(=O)N1CCC(OCCC(C)C)CC1 179467341 GDMZMQXNNQPNLQ-UHFFFAOYSA-N 285.388 0.969 0 40 CCAB C[C@H](C(=O)NC(N)=O)N(C)Cc1ccc(F)c(F)c1 36394869 JMBHLTJIMWINQL-SSDOTTSWSA-N 271.267 0.980 0 40 CCAB O=C(c1ccnnc1)N1C[C@H](OCC2CC2)[C@H]2COC[C@H]21 107201229 YNEQZOXOXUJSMO-MJBXVCDLSA-N 289.335 0.743 0 40 CCAB CC1CCN(CCNC(=O)[C@@H]2CCS(=O)(=O)C2)CC1 46957165 PEAKGPGRRCOLKU-GFCCVEGCSA-N 288.413 0.269 0 40 CCAB C[C@H](C(=O)NOCc1ccccc1)S(C)(=O)=O 48062319 DOQBFMOLUAJZKG-SECBINFHSA-N 257.311 0.668 0 40 CCAB CCn1nccc1[C@H](C)NC(=O)c1nc2ncccn2n1 2808486 NXRHPKQNKXDKJJ-VIFPVBQESA-N 285.311 0.832 0 40 CCAB COC(=O)C[C@H]1CCCCN1C(=O)c1ccn(C)c(=O)c1 38026635 BOSBLQQXXMAHMH-GFCCVEGCSA-N 292.335 0.943 0 40 CCAB COc1cc(C(=O)NCCCC(N)=O)cc(OC)c1OC 4015758 ZTUYPSUVNBRRMK-UHFFFAOYSA-N 296.323 0.708 0 40 CCAB C[C@H](NC(=O)NCCCN1CCCC1)c1nncn1C 65443765 DGRKLGBWQDFKIT-NSHDSACASA-N 280.376 0.661 0 40 CCAB COCC(C)(C)NC(=O)CCNC(=O)[C@@H]1C[C@H]1C 66743679 PPEHRIDHXNNCDI-NXEZZACHSA-N 256.346 0.690 0 40 CCAB O=C(Cc1ccccc1)NCCCNC(=O)c1cnccn1 4985415 WTNYXYNBXVNMGA-UHFFFAOYSA-N 298.346 0.955 0 40 CCAB CCn1c([C@H]2CCCNC2)nn(CCn2ccnc2)c1=O 67849982 RTINTVMTCFWYOG-LBPRGKRZSA-N 290.371 0.428 0 40 CCAB O=C1NCCCC[C@H]1Sc1nnnn1CC(F)(F)F 69420287 RAEMDHOCKRWQAR-ZCFIWIBFSA-N 295.290 0.996 0 40 CCAB C[C@@H](O)CN1CCN(CC2(O)CCCCC2)CC1 69697389 SSXPKFQTJZUWOE-CYBMUJFWSA-N 256.390 0.680 0 40 CCAB COC(=O)[C@@H]1CN(CC[S@@](=O)c2ccccc2)CCO1 69737786 YNNMPRRDFJRVRL-RBZFPXEDSA-N 297.376 0.668 0 40 CCAB CC[C@H]1CO[C@@H](C)CN1C(=O)C(=O)Nc1cc(C)on1 96998661 MAPXIEUENLUIKL-UWVGGRQHSA-N 281.312 0.947 0 40 CCAB CN(CCN1CCOCC1)S(=O)(=O)CC1CCCC1 89346234 HSYBXNGMMXNWQS-UHFFFAOYSA-N 290.429 0.770 0 40 CCAB O=C1NC[C@@H](C(=O)NCCc2ccc(Cl)s2)N1 89800121 OJOAPRHTAILHQO-ZETCQYMHSA-N 273.745 0.742 0 40 CCAB Cn1cc(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)cn1 36610924 AIHLFQDHUTWHFF-KXNHARMFSA-N 275.308 0.559 0 40 CCAB CC(C)C(=O)N1CCc2nc(N)c(C(=O)N(C)C)cc2C1 72345685 HNLHXOGCBBMEJJ-UHFFFAOYSA-N 290.367 0.906 0 40 CCAB O=C(NC1CCCCC1)c1n[nH]c2c1CS(=O)(=O)CC2 41120932 QUGBAMZAWOHXNJ-UHFFFAOYSA-N 297.380 0.943 0 40 CCAB OCc1ccccc1-c1nn2c(CO)nnc2s1 41126812 LWKWIHDQPYPMIL-UHFFFAOYSA-N 262.294 0.837 0 40 CCAB CC(C)(C)[C@H](O)CCNC(=O)C(=O)NC[C@@H]1CCCO1 75157839 WYHOXMOASBCPKB-WDEREUQCSA-N 286.372 0.195 0 40 CCAB Cc1cc(CCNS(=O)(=O)c2cccnc2)on1 77123109 PEIKOFATWNKOTM-UHFFFAOYSA-N 267.310 0.899 0 40 CCAB CO[C@H]1CNC[C@H]1NC(=O)COc1cc(C)ccc1F 195553945 RPHSSGUDBMJMQG-YPMHNXCESA-N 282.315 0.616 0 40 CCAB CNC(=O)[C@H]1CCCN1Cc1nc(C2CC2)no1 48922059 QMLBCBPLKPFTGP-SECBINFHSA-N 250.302 0.657 0 40 CCAB Cc1ccn(C)c(=O)c1NS(=O)(=O)N1CC[C@@H](C)C1 95993804 BGUXPCBAFTVXPL-SECBINFHSA-N 285.369 0.692 0 40 CCAB O=C(N[C@@H]1CCCN(c2cccnc2)C1=O)c1ccon1 97372311 OYPFSHZHGLUSOK-GFCCVEGCSA-N 286.291 0.995 0 40 CCAB Cc1ccc([C@]2(CS(C)(=O)=O)OC[C@H](CO)O2)cc1 96531679 JAEMLZDAQXIHNF-QWHCGFSZSA-N 286.349 0.600 0 40 CCAB CC(C)N1C[C@@H]2COC[C@]2(CNC(=O)c2ccno2)C1 96108481 ZVANPWDWRYKJDJ-RISCZKNCSA-N 279.340 0.761 0 40 CCAB CNC(=O)C[C@@H]1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2O1 96217565 HWUOXVOYWOZYCW-GARJFASQSA-N 292.339 0.215 0 40 CCAB CC(C)c1nnc2n1C[C@@H](NC(=O)c1cnsn1)CC2 97198170 XWGXXVHPZJHBLZ-QMMMGPOBSA-N 292.368 0.998 0 40 CCAB Cc1cc(C(=O)N2CCC3(CC2)COCCN3C)no1 96074580 SXZPUPRDLQYSMG-UHFFFAOYSA-N 279.340 0.920 0 40 CCAB c1cnc(NC[C@@H]2CO[C@]3(CNCCOC3)C2)cn1 96078483 JFZWVWXIZGDYGZ-YPMHNXCESA-N 264.329 0.284 0 40 CCAB CN1CCN(S(C)(=O)=O)C[C@H]1c1ccccc1 243479867 NNYYRBPADJUOLC-LBPRGKRZSA-N 254.355 0.935 0 40 CCAB CCO[C@H]1CCOC2(C1)CN(C(=O)c1cnn(C)c1)C2 248097220 DCHKEGBHRUSSMR-LBPRGKRZSA-N 279.340 0.830 0 40 CCAB CC(=O)c1ccc(OCC(=O)NS(C)(=O)=O)cc1 42279221 LLDRJMVJYDEKPV-UHFFFAOYSA-N 271.294 0.344 0 40 CCAB O=C(N[C@H]1C[C@@H](CO)[C@H](O)C1)c1ccc2c(c1)OCO2 85468729 UHZPLLVMYAHOSL-GARJFASQSA-N 279.292 0.277 0 40 CCAB Cc1nc[nH]c1CN1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 257293627 QQLBYGSJZZXAMB-JSGCOSHPSA-N 294.399 0.816 0 40 CCAB CCOC(=O)Nn1c(C)nc2cccc(N)c2c1=O 255189014 NEQKMWOLPBREBR-UHFFFAOYSA-N 262.269 0.987 0 40 CCAB CCOC[C@H]1CCn2nccc2CN1CC(=O)N(C)C 585097384 KOBZLZQTSSCJCN-CYBMUJFWSA-N 280.372 0.582 0 40 CCAB Cc1nccc(O[C@@H]2CCN(C(=O)Cn3cccn3)C2)n1 585147164 RTLGXLCHWUQEMW-GFCCVEGCSA-N 287.323 0.661 0 40 CCAB Cc1cccc(OC[C@]2(O)CCN(CCC(N)=O)C2)c1 585269526 XZZJWVYFFKCKMR-HNNXBMFYSA-N 278.352 0.686 0 40 CCAB Cc1cnc(NC(=O)CN2C(=O)CCC2=O)s1 32786723 LHUSLPIJZCBZPT-UHFFFAOYSA-N 253.283 0.539 0 40 CCAB CC(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)on1 72788198 VQJVFULPMXUEFB-UHFFFAOYSA-N 272.326 0.669 0 40 CCAB Cc1cccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)n1 44907281 LYDRCVWGJLXNOM-UHFFFAOYSA-N 297.380 0.544 0 40 CCAB COCCN(C(=O)NC[C@@H]1CCS(=O)(=O)C1)C1CC1 45673646 WOSNHXLCWZJYIW-JTQLQIEISA-N 290.385 0.242 0 40 CCAB O=C(Cn1cnnn1)N1CCC[C@H]1c1ccncc1 42752889 PIZSCWOBGHZXGC-NSHDSACASA-N 258.285 0.432 0 40 CCAB COC(=O)N1CCN(CCCn2ccnc2)CC1 95987191 PUHAWYALVCQWMM-UHFFFAOYSA-N 252.318 0.657 0 40 CCAB CN1CCn2c(nc3cc(NS(C)(=O)=O)ccc32)C1 13693169 SIDCZHKBGMCGER-UHFFFAOYSA-N 280.353 0.853 0 40 CCAB COc1cc(/C=C2/NC(=S)NC2=O)ccc1O 16195988 KLXSKUUJNRMADB-QPJJXVBHSA-N 250.279 0.746 0 40 CCAB O=C1C[C@H](N(C(=O)c2ccc(F)c(F)c2)C2CC2)C(=O)N1 103736765 AGYPICKVSFEBOH-NSHDSACASA-N 294.257 0.985 0 40 CCAB CC(=O)N[C@@H](C)C(=O)NC[C@@H](CC(C)C)N1CCOCC1 23098416 QARSSUBXPJCGRE-GXTWGEPZSA-N 299.415 0.374 0 40 CCAB Cc1noc(C)c1C(=O)NCc1nnc2c(O)nccn12 238923247 UILLUNMDGJTDNH-UHFFFAOYSA-N 288.267 0.365 0 40 CCAB COC(=O)[C@H]1C[C@@H]1C(=O)N1CCC(O)(C(F)(F)F)CC1 89951240 RYDOIJWWYKKRPE-YUMQZZPRSA-N 295.257 0.711 0 40 CCAB CCOC(=O)[C@H](NC(=O)OCc1ccccc1)C(=O)O 1642985 FIRCAPNAXXIWRP-SNVBAGLBSA-N 281.264 0.929 0 40 CCAB O=C(NC[C@H]1COC2(CCCC2)O1)C(=O)NC1CCCC1 5352064 MVXLFSAKUXCPKN-LBPRGKRZSA-N 296.367 0.847 0 40 CCAB CN(C)[C@@H](CNC(=O)C(=O)NC1CC1)c1ccc(F)cc1 10332736 LJQFVBBPKGYICG-ZDUSSCGKSA-N 293.342 0.823 0 40 CCAB CCc1noc(CN2CCN(C(=O)N(C)C)CC2)n1 30968974 QGVQXSFXBGGOMI-UHFFFAOYSA-N 267.333 0.431 0 40 CCAB CCOc1ccc(OCC(=O)NCc2nncn2C)cc1 40497611 KTBKOFHHGSMJKX-UHFFFAOYSA-N 290.323 0.909 0 40 CCAB C[C@@H](CO)NS(=O)(=O)c1ccc(C(=O)O)cc1 32627683 ZSVYMPKNXYDAMD-ZETCQYMHSA-N 259.283 0.044 0 40 CCAB in-vitro Cc1cc(C(=O)N[C@H](C)CN2CCOCC2)on1 32931047 MJGUEDSGOCYFEB-SNVBAGLBSA-N 253.302 0.434 0 40 CCAB CN(CC(N)=O)C(=O)COc1ccc(Cl)cc1 41327192 LDTLYVACXLXPHC-UHFFFAOYSA-N 256.689 0.663 0 40 CCAB CNC(=O)N[C@H]1N(C)C(=O)N[C@H](C(C)C)C1(C)C 517648 JMFQNZRZWKLBTM-BDAKNGLRSA-N 256.350 0.947 0 40 CCAB biogenic CCOC(=O)c1nnn(-c2ccc(NC(C)=O)cc2)c1N 33435975 AJNLPZNFQDJEDZ-UHFFFAOYSA-N 289.295 0.985 0 40 CCAB O=C(Cn1cnc2sccc2c1=O)NC[C@H]1CCOC1 41937387 SGDXNQXLJBJMJY-SECBINFHSA-N 293.348 0.611 0 40 CCAB Cc1ccc(C(=O)N[C@@H]2CCN(C(C)C)C2)c(=O)[nH]1 75124369 OFNDALUOMDGGEK-LLVKDONJSA-N 263.341 0.896 0 40 CCAB O=C(COc1cccc(F)c1)N1CCN(CCO)CC1 35107134 VORLWVNWTDHNTA-UHFFFAOYSA-N 282.315 0.341 0 40 CCAB CC(C)(C)OC(=O)N[C@H](CCC(N)=O)CC(=O)O 6186807 DAUHTFNYHSOVRQ-SSDOTTSWSA-N 260.290 0.620 0 40 CCAB C[C@@H](C(=O)NCCc1ccc2c(c1)OCO2)n1cncn1 27582425 UINAPOSJACYKDP-JTQLQIEISA-N 288.307 0.927 0 40 CCAB CN(C)C(=O)[C@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]1O2 107263164 ZYJVPZSUNNHJRM-MELADBBJSA-N 275.352 0.759 0 40 CCAB CCCCCNC(=O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 102206056 QQGWDZUOHHCMMG-MMWGEVLESA-N 253.298 0.947 0 40 CCAB CC(=O)Cn1cnc2c(nnn2Cc2ccccc2)c1=O 36646192 SJWPOUGJNAYXPJ-UHFFFAOYSA-N 283.291 0.625 0 40 CCAB CC[C@@](C)(NC(=O)CCN1CCOC1=O)C(=O)OC 60308337 QGWVXHYNTHHVQA-GFCCVEGCSA-N 272.301 0.287 0 40 CCAB c1cc(C2CCN(c3ccc4nnnn4n3)CC2)[nH]n1 58279990 VNGHOJXEICLGBY-UHFFFAOYSA-N 270.300 0.626 0 40 CCAB O=C(O)C12[C@@H]3C4[C@@H]1[C@@H]1[C@H]2[C@H]3C1(Br)C41OCCO1 104068002 ZGOHSJGPNWPPHD-GSGKNTDASA-N 299.120 0.699 0 40 CCAB C[C@H]1CN(C(=O)[C@@H](C)Sc2nnnn2C)C[C@@H](C)O1 12984137 BGZXCIYWFOXEHZ-HRDYMLBCSA-N 285.373 0.327 0 40 CCAB C[C@H](C(N)=O)N1CCC(NC(=O)c2ccoc2)CC1 49068349 YOHMUUYLFQFQJW-SECBINFHSA-N 265.313 0.348 0 40 CCAB CCOC(=O)c1cnn(-c2nc(=O)c(C)c(C)[nH]2)c1N 26420857 PZBSZTSZBRMIOU-UHFFFAOYSA-N 277.284 0.331 0 40 CCAB COC[C@@H](C)NC(=O)N1CCN(c2cnccn2)CC1 65443103 BHMZMTFEIRZLNI-LLVKDONJSA-N 279.344 0.343 0 40 CCAB CCS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 9305545 MSXASHMLBGLKIC-UHFFFAOYSA-N 263.344 0.926 0 40 CCAB COC(=O)[C@](O)(NC(=O)c1ccco1)C(F)(F)F 4785699 INVLDUQKLFUXBX-MRVPVSSYSA-N 267.159 0.433 0 40 CCAB Cc1occc1C(=O)OCC(=O)N1CCC[C@H](C(N)=O)C1 7550408 GWJAARFHIUQYRL-JTQLQIEISA-N 294.307 0.469 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)Cc1ccc(OC)cc1 7643498 IVCYUUXJKOVYMR-JTQLQIEISA-N 264.325 0.879 0 40 CCAB Cc1ccc(NC(=O)[C@H](C)N2CCNC(=O)C2)cc1 16389024 BDPBKSNJXFQSKT-NSHDSACASA-N 261.325 0.754 0 40 CCAB CC(C)c1nc2n(n1)C[C@H](NCCS(C)(=O)=O)CC2 71876948 VUDVXXDAGXBFRE-SNVBAGLBSA-N 286.401 0.351 0 40 CCAB CCc1noc(CN2CCC[C@H]2Cn2cncn2)n1 69512652 RVWKDWSMHZSBGJ-JTQLQIEISA-N 262.317 0.888 0 40 CCAB CN1CCO[C@H](CNCc2cccc(C(N)=O)c2)C1 69810366 BCGNFCVRKNZQNW-CYBMUJFWSA-N 263.341 0.206 0 40 CCAB CN1CCN(C(=O)[C@@H]2CCC(=O)NC2)Cc2ccccc21 68858330 HYACPAPACBEGOR-GFCCVEGCSA-N 287.363 0.991 0 40 CCAB CCOC(=O)N([C@H]1CCS(=O)(=O)C1)C(C)(C)CO 217357055 WGRHEBGYCKVYIK-VIFPVBQESA-N 279.358 0.403 0 40 CCAB CC(=O)Nc1ccc(C(=O)N2CC(n3ccnn3)C2)cc1 372592419 YNTIPWCRRSOKJP-UHFFFAOYSA-N 285.307 0.934 0 40 CCAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 218249170 KHRKXHRBEPVVQH-SDDRHHMPSA-N 254.355 0.162 0 40 CCAB CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O 33799456 DMEAHHGMZZKXFD-CYBMUJFWSA-N 259.309 0.961 0 40 CCAB O=C(Cn1cc(-c2ccccc2)nn1)N1CCOCC1 123030627 CHJIUFPNUUGQKS-UHFFFAOYSA-N 272.308 0.804 0 40 CCAB CN(C)CCn1ccc2c(nnc3ccnn32)c1=O 40388020 TXCZPTSQLRALLS-UHFFFAOYSA-N 258.285 0.001 0 40 CCAB CCc1ccccc1CNC(=O)CN(C)S(C)(=O)=O 96418801 JRPXSSIFIWLVKZ-UHFFFAOYSA-N 284.381 0.757 0 40 CCAB Cc1cnccc1C(=O)N1CCN(C(=O)N(C)C)CC1 334686305 QYTKBOIESUNVQL-UHFFFAOYSA-N 276.340 0.829 0 40 CCAB N[C@@H]1CCN(c2nccn(Cc3ccccc3)c2=O)C1 96530601 CXTAYNLRMUVCLL-CYBMUJFWSA-N 270.336 0.829 0 40 CCAB CN(C1CCCC1)C(C)(C)C(=O)NCCS(C)(=O)=O 96488963 NVAPQQHYISMQQC-UHFFFAOYSA-N 290.429 0.800 0 40 CCAB CC(C)c1noc(CCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n1 257311529 UJXYTTXVHKVLSA-GHMZBOCLSA-N 296.371 0.259 0 40 CCAB CC(=O)N1CCN(C)C[C@H]1C(=O)Nc1ccccc1 257248208 JCQAYGQZYOTNTP-ZDUSSCGKSA-N 261.325 0.788 0 40 CCAB O=C(O)CCC(=O)N1CCO[C@@H](CCc2ccncn2)C1 257203357 APQDFNUUYUPWLM-LBPRGKRZSA-N 293.323 0.501 0 40 CCAB CCO[C@@H]1CN(C(=O)c2cocn2)Cc2ccnn2C1 253384854 QJRQPPQTHRGDCJ-LLVKDONJSA-N 276.296 0.932 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1Cc1cc[nH]n1 585275536 GBZSFBDWBXVOEZ-GFCCVEGCSA-N 252.318 0.266 0 40 CCAB Cn1cc(C(=O)N2CC[C@]3(CCCO3)C(=O)C2)cn1 585288948 LOGRGTGNHYENEV-CYBMUJFWSA-N 263.297 0.384 0 40 CCAB CN(C)C/C=C/C(=O)N1CC[C@@H]2[C@H](CCCC(=O)N2C)C1 585288978 CERTYZUOLOJIGJ-QLNSKBQOSA-N 293.411 0.964 0 40 CCAB CNC(=O)[C@@H](NC(=O)c1ccc(C(=O)O)nc1)C(C)C 676441069 URPWTHSJEWDDKA-JTQLQIEISA-N 279.296 0.280 0 40 CCAB CS(=O)(=O)N1CCC[C@H](c2ccnc(N)n2)C1 72348484 PCKXZKBLHQBHHN-QMMMGPOBSA-N 256.331 0.198 0 40 CCAB OCCN1CCN(C[C@@H](O)c2cc(F)ccc2F)CC1 51091346 ONIAYHWVKCCKCB-CQSZACIVSA-N 286.322 0.608 0 40 CCAB Cc1csc(C(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)c1 85469377 WTOMKOQTOPRPEB-KXUCPTDWSA-N 255.339 0.918 0 40 CCAB COc1cc2c(cc1OC)C[C@@](O)(S(=O)(=O)O)CC2 95635111 ZRVWPTZMILVXFS-LBPRGKRZSA-N 288.321 0.769 0 40 CCAB in-vitro O=C(O)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1 62119974 UFRNCPKAXUHFHC-SNVBAGLBSA-N 297.332 0.717 0 40 CCAB COCc1nccc([C@H]2CCCN([C@H](C)C(N)=O)C2)n1 89369048 UDWZIAWTHRMJEU-MNOVXSKESA-N 278.356 0.676 0 40 CCAB O=C(NC[C@]1(O)CCOC1)c1coc(Br)c1 95438480 LNWJQTKYIUMOOI-SNVBAGLBSA-N 290.113 0.923 0 40 CCAB CCNC(=O)CC[C@H](N)C(=O)OCc1ccccc1 309952762 HEEBGKAGOLAWMS-LBPRGKRZSA-N 264.325 0.973 0 40 CCAB CC(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1 14257798 AICQWCSQESWJSE-UHFFFAOYSA-N 250.283 0.689 0 40 CCAB CC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1)C(=O)O 16696797 LNZJNDLZUUXQJF-SECBINFHSA-N 259.208 0.802 0 40 CCAB Cc1nnsc1C(=O)N[C@@H](Cn1ccnn1)C(C)C 575607909 LBVYMWQLHCXKMN-VIFPVBQESA-N 280.357 0.893 0 40 CCAB COc1ccc(C(=O)N2CCN([C@@H](C)C(=O)O)CC2)cc1 20180681 GCTYGNVUMIVVQT-NSHDSACASA-N 292.335 0.926 0 40 CCAB CN(C(=O)c1ccc(=O)n(C)n1)C1CN(c2ccccn2)C1 1888844323 GHUBYLOHVNAGKE-UHFFFAOYSA-N 299.334 0.136 0 40 CCAB Cc1nc(C(=O)NCc2nnc3c(O)nccn23)cs1 240122382 VXWWCTXGGVTFHD-UHFFFAOYSA-N 290.308 0.525 0 40 CCAB CNC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 13635164 MYLYAWRNYSOACB-VHSXEESVSA-N 263.366 0.772 0 40 CCAB biogenic C[C@H]1C[C@H](C)CN(CCNC(=O)Cn2ccccc2=O)C1 36391932 JIRBYXDRSIMPDD-KBPBESRZSA-N 291.395 0.942 0 40 CCAB Cc1noc(C)c1CC(=O)NC[C@H]1CCS(=O)(=O)C1 42383840 LLMOKMLCQJAGQM-SNVBAGLBSA-N 286.353 0.385 0 40 CCAB COC(=O)CN(C)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 100196302 QQCCADSDGUEEBP-LLVKDONJSA-N 294.282 0.562 0 40 CCAB Nc1ccc2c(c1)C(=O)N([C@H]1CCCNC1=O)C2=O 50396547 XQCBTIIVRYODOY-JTQLQIEISA-N 259.265 0.143 0 40 CCAB CCN1CCC(N(C)c2ccc3nnnn3n2)CC1 40490445 OHWFCOKYCXUFRE-UHFFFAOYSA-N 261.333 0.440 0 40 CCAB CC[C@@](C)(CNC(=O)c1ccc(=O)[nH]c1)N1CCOCC1 40515342 ZSTWVNWRPICCSO-HNNXBMFYSA-N 293.367 0.606 0 40 CCAB COC[C@H](C)NC(=O)[C@@H]1CCCN(c2cnccn2)C1 32778283 QXPGKBJDRWAXFW-NWDGAFQWSA-N 278.356 0.844 0 40 CCAB CNC(=O)[C@@H]1CCCCN1C(=O)c1cnc(C)cn1 33210012 FVNQUSPCDJKKQO-NSHDSACASA-N 262.313 0.526 0 40 CCAB CCOc1ccccc1-n1nnnc1SCC(=O)NC 1357503 BBSUQDXIFZJCJH-UHFFFAOYSA-N 293.352 0.899 0 40 CCAB O=c1o[nH][n+](-c2ccccc2)c1CN1CCOCC1 1585327 PUYRLBBIKHOUHZ-UHFFFAOYSA-O 262.289 0.077 0 40 CCAB CS(=O)(=O)C1(S(C)(=O)=O)Cc2ccccc2C1 1697490 ZGAAGVBBNCYGLO-UHFFFAOYSA-N 274.363 0.571 0 40 CCAB CN(CC(=O)N1CCCC1)[C@H](C(N)=O)c1ccccc1 25316783 WSZRVIVNRFWMIH-AWEZNQCLSA-N 275.352 0.767 0 40 CCAB CCN1C(=O)C[C@H](Nc2ccc3c(c2)NC(=O)CO3)C1=O 12545665 MRBWLUJZOHFMBI-JTQLQIEISA-N 289.291 0.577 0 40 CCAB O=C1CCCN1Cc1ccc(CNC2=NCCN2)cc1 58363307 RPKXEMAZNBVSDH-UHFFFAOYSA-N 272.352 0.858 0 40 CCAB CC[C@@H](C)NC(=O)CCNC(=O)c1ccc2[nH]nnc2c1 58324906 DCMCPXPXEMGANY-SECBINFHSA-N 289.339 0.993 0 40 CCAB Nc1nc(SCc2nc3ccccc3c(=O)[nH]2)n[nH]1 10715875 DGXGHTSIFABNSE-UHFFFAOYSA-N 274.309 0.916 0 40 CCAB O=C(NCCS(=O)(=O)N1CCc2ccccc21)C1CC1 10875191 WOPQIPHXELYLNC-UHFFFAOYSA-N 294.376 0.905 0 40 CCAB COc1ccccc1N1CCN(C(=O)CCN)CC1 11755222 MMLBUJLCTDFUFK-UHFFFAOYSA-N 263.341 0.693 0 40 CCAB COC(=O)[C@H]1C2[C@@H]3C4[C@@H]2[C@@H]2C([C@H]3C42C)[C@H]1C(=O)OC 104281471 VTUWEGRJJIFTKA-WMGCHKERSA-N 262.305 0.953 0 40 CCAB COCCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 2954267 WTVKIXGKQSCMTD-SNVBAGLBSA-N 254.330 0.540 0 40 CCAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCC[C@@H](O)C1)C2=O 12600537 PLVSMKDLDWVJDK-JMSVASOKSA-N 295.383 0.901 0 40 CCAB Cc1cc(N2CCC[C@@H](C(N)=O)C2)n2ncnc2n1 48249727 WMEKFFAZWQEJIY-SECBINFHSA-N 260.301 0.134 0 40 CCAB COCC(=O)NCCn1ncc2c1c(C)nn2C(C)C 57279705 FMDBBMLSLZBHDO-UHFFFAOYSA-N 279.344 0.885 0 40 CCAB CCONC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1 12971897 MBHUNPLVMHXIOI-UHFFFAOYSA-N 288.325 0.285 0 40 CCAB Cc1nnc2ccc(NCC3(N(C)C)CCOCC3)nn12 72947619 DLXJXBMYTQEOLJ-UHFFFAOYSA-N 290.371 0.955 0 40 CCAB O=C(O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 4205405 LXXBNJDKFZOGLD-CQSZACIVSA-N 274.276 0.855 0 40 CCAB O=C(O)[C@@H]1CC=CC[C@H]1C(=O)NC1=NCCS1 5382642 CJKOPVFPYNCVSE-HTQZYQBOSA-N 254.311 0.872 0 40 CCAB COC[C@@H](C)NC(=O)CSc1nc(C2CC2)n[nH]1 14115025 UDOARKQTKYDBKE-SSDOTTSWSA-N 270.358 0.925 0 40 CCAB CC(C)(C)OC(=O)N1CCN(c2n[nH]c(N)n2)CC1 66347059 FMFWXSKIJZNPNK-UHFFFAOYSA-N 268.321 0.444 0 40 CCAB in-vitro COc1ccc(CNn2nnnc2N)cc1OC 4770181 LJOXFGHDBCQWHZ-UHFFFAOYSA-N 250.262 0.016 0 40 CCAB CC(C)n1nnnc1SCC(=O)N1C[C@@H](C)O[C@H](C)C1 9449397 TWBOUKSBVNKKKF-NXEZZACHSA-N 299.400 0.982 0 40 CCAB CC1=NN(C(=O)Cn2nccc2C)[C@](O)(C(F)F)C1 6789990 KNOHQQLTQUZCMT-LLVKDONJSA-N 272.255 0.753 0 40 CCAB O=C(O)c1ccc(-c2nnn[nH]2)cc1-n1cccn1 14987740 BZWGNIUWDXOSAB-UHFFFAOYSA-N 256.225 0.751 0 40 CCAB CN(CCO)C[C@@H](O)COCc1ccc2c(c1)OCO2 68048409 CYKZEPIZKIECDD-GFCCVEGCSA-N 283.324 0.217 0 40 CCAB Cc1cc(C(=O)NCc2nc(C(=O)O)cs2)n(C)n1 90932314 IEWPLQGTHMVFJH-UHFFFAOYSA-N 280.309 0.813 0 40 CCAB Cc1nn(CCO)c(C)c1CN[C@@H](C)Cn1cccn1 69372028 PFOCZACVISZJPO-NSHDSACASA-N 277.372 0.867 0 40 CCAB COC[C@@H](NC(=O)CCCn1cncn1)C(C)C 72295798 QZMHEEGCOCWKMG-LLVKDONJSA-N 254.334 0.846 0 40 CCAB C/C(=C\C(=O)OCC(=O)N1CCOCC1)C1CC1 89262203 QGYUHGQOFCEGFX-CSKARUKUSA-N 253.298 0.745 0 40 CCAB CCN1CCN([C@H]2CCN(CCC(=O)NC(C)C)C2)CC1 89977310 IELIJTAYYVFTJU-HNNXBMFYSA-N 296.459 0.613 0 40 CCAB CCN1CCC[C@H]1CNC[C@@H](O)COC[C@@H]1CCCO1 22921080 YRDKALRBQVJZKD-ZNMIVQPWSA-N 286.416 0.617 0 40 CCAB O=C(NCc1ccco1)[C@@]12CCO[C@@H]1CCNC2 306130091 IVZGIFHIZIHCLO-DGCLKSJQSA-N 250.298 0.664 0 40 CCAB C[C@@H](O)CNC(=O)C(=O)Nc1cccc2c(O)cccc12 36359317 WTHRMOMYANUMLW-SECBINFHSA-N 288.303 0.981 0 40 CCAB O=S1(=O)C[C@H](O)[C@@H](N2CCc3ccccc3C2)C1 37487308 IKGQMOBLZRIEQN-STQMWFEESA-N 267.350 0.203 0 40 CCAB CCc1nc(-c2ccnc(N3CCNCC3)n2)no1 36532794 YBNAOOHATYVOIB-UHFFFAOYSA-N 260.301 0.499 0 40 CCAB COC[C@]1(CN)C[C@H]1S(=O)(=O)c1ccccc1 217978552 NWFHAWKLBKPZNX-VXGBXAGGSA-N 255.339 0.824 0 40 CCAB CC(=O)N1CC(C(=O)NCCc2ccc(F)cc2)C1 70815339 KFFYVVGRBPQXGI-UHFFFAOYSA-N 264.300 0.963 0 40 CCAB CCOC(=O)Cn1c(=O)n(CCOC)c2ncccc21 72346850 ODIIEIRYCGNUBC-UHFFFAOYSA-N 279.296 0.408 0 40 CCAB Cc1nc([C@H]2CCN2C(=O)CO)cc(N2CCCC2)n1 72387434 WVERLKJMXOZISZ-GFCCVEGCSA-N 276.340 0.651 0 40 CCAB CN(CCNS(C)(=O)=O)Cc1ccccc1N(C)C 72633759 LKCNQOMVNSWTHI-UHFFFAOYSA-N 285.413 0.734 0 40 CCAB Cc1noc(CNC(=O)CNC(=O)c2ccccc2)n1 44226484 ZELJHAGDVQVRRK-UHFFFAOYSA-N 274.280 0.424 0 40 CCAB Cc1nscc1C(=O)NCCN1CCOCC1 40768878 PNZLAPHXGBFJOF-UHFFFAOYSA-N 255.343 0.514 0 40 CCAB C[C@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)CCCn1ccnc1 96412803 ONFJYHZBPDLIRT-NWDGAFQWSA-N 299.396 0.697 0 40 CCAB O=C(O)C1CCC2(CC1)NC(=O)N(CC1CC1)C2=O 96515974 ZQHFIXZWVVPXPK-UHFFFAOYSA-N 266.297 0.962 0 40 CCAB CN1C(=O)CCC[C@]12CCCN(S(C)(=O)=O)C2 96049984 PKUBBFNHGWODPU-LLVKDONJSA-N 260.359 0.423 0 40 CCAB CS(=O)(=O)N1CC2(CO[C@@H](Cc3cccnc3)C2)C1 257318944 VQANUUWPYIVKFB-LBPRGKRZSA-N 282.365 0.675 0 40 CCAB CO[C@H]1CCN(C(=O)c2cncnc2)C[C@@]12CCCO2 257325930 WVBUYCAQFSBVOW-JSGCOSHPSA-N 277.324 0.887 0 40 CCAB CC(C)(C)OC(=O)N1CC(Nc2cccnn2)C1 390829544 ZRRVFLBYHBHVFK-UHFFFAOYSA-N 250.302 1.508 0 40 CCAB CCCCNC(=O)[C@H](C)N1CCN(c2nc[nH]n2)CC1 585142323 SXCQPOJPBHCWNS-NSHDSACASA-N 280.376 0.232 0 40 CCAB CCn1cc(CN2C[C@@H](C(=O)NC)C[C@H]3OCC[C@H]32)cn1 585108698 CGJBNGNZQXORAE-BFHYXJOUSA-N 292.383 0.628 0 40 CCAB COc1ccc(C(=O)N2CC[C@@H](S(C)(=O)=O)C2)cc1 96103376 XHDCWYQZLMYLKE-GFCCVEGCSA-N 283.349 0.954 0 40 CCAB Cc1cccc(OCC(=O)N[C@H]2CCC(=O)NC2=O)c1 89752724 DCCTUMVQPDTNSW-NSHDSACASA-N 276.292 0.295 0 40 CCAB Cc1nsc(N(C)C2CN(c3cnccn3)C2)n1 1888900860 WVMJIXSQRUDSPA-UHFFFAOYSA-N 262.342 0.962 0 40 CCAB Cc1nn(CC(N)=O)c(=O)c2c1cnn2C(C)(C)C 35589797 JICMFPFQRKFISJ-UHFFFAOYSA-N 263.301 0.142 0 40 CCAB CCOP(=O)(NC(=S)NN1CCOCC1)OCC 5838656 KYJJRBDRIHVDDU-UHFFFAOYSA-N 297.317 0.879 0 40 CCAB CN(C)CC(=O)Nc1cccc(-c2ncn(C)n2)c1 166058917 QWPOUUZVYOQBIY-UHFFFAOYSA-N 259.313 0.982 0 40 CCAB CNCC(=O)N1CCC(C)(c2nc(C)no2)CC1 205707077 VDQFOQPTQKDSPJ-UHFFFAOYSA-N 252.318 0.478 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@H]1CCCO1 25427255 WPGZIZOWMKTNIR-SECBINFHSA-N 260.315 0.749 0 40 CCAB CN1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1 30981192 NKYKPSLNURWBJE-UHFFFAOYSA-N 277.324 0.872 0 40 CCAB O=C1CC[C@H](N2Cc3cnc(Cl)cc3C2=O)C(=O)N1 1988182113 NRAAAIFIZSDUEI-QMMMGPOBSA-N 279.683 0.496 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CC[C@H](c2ncon2)C1 238867515 MCQZFRZVQYHNSG-VIFPVBQESA-N 298.324 0.853 0 40 CCAB c1cc2nnnn2nc1NCCN1CCCCCC1 40511185 PIXCYLUYLISGKR-UHFFFAOYSA-N 261.333 0.807 0 40 CCAB Cn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(C)c1=O 128231 MGVIBXALILQMCM-UHFFFAOYSA-N 288.282 0.621 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)NC[C@@H]1CCCO1 575621626 ZUDGCHPEKZHZML-NSHDSACASA-N 277.324 0.416 0 40 CCAB COCCc1ncc(CN2CC[C@@H](CO)C2)cn1 19593835 NTDLBNRJCRMNCJ-LLVKDONJSA-N 251.330 0.480 0 40 CCAB CCN1CCN(CC[C@H]2Oc3cccnc3NC2=O)CC1 20218645 XIHIIWHPWUWJKQ-CYBMUJFWSA-N 290.367 0.809 0 40 CCAB Cc1nnc2ccc(N3CCC[C@@H](C(=O)O)C3)nn12 31775894 GRTBPGGXPZZXHO-SECBINFHSA-N 261.285 0.734 0 40 CCAB Cc1cnc(C(=O)NCC(C)(C)N2CCOCC2)cn1 21911091 BRDBOIZIKZHLBY-UHFFFAOYSA-N 278.356 0.626 0 40 CCAB O=C1N[C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)CS1 42190724 UYNVYZSPIUSCTI-AXFHLTTASA-N 278.333 0.586 0 40 CCAB O=C(NCc1ccc(Br)cc1)[C@H]1C[C@@H](O)CN1 42240151 WOSQIJYMIZZWNX-GHMZBOCLSA-N 299.168 0.788 0 40 CCAB O=C(NCC(=O)N1CCCC1)c1n[nH]c2ccccc12 12535146 SVAXCOYBKHYHJC-UHFFFAOYSA-N 272.308 0.915 0 40 CCAB Cc1nnc2c(N[C@@H]3CCCS(=O)(=O)C3)nccn12 79470469 XXVLALSBCYVAMS-SECBINFHSA-N 281.341 0.422 0 40 CCAB N[C@@H](CCSCCSCC[C@H](N)C(=O)O)C(=O)O 1674993 IONUJTAFZALWBL-YUMQZZPRSA-N 296.414 0.057 0 40 CCAB COC(=O)[C@H](c1ccccc1)S(=O)(=O)N1CCOCC1 1717710 WFJGXYOOLWVCMR-LBPRGKRZSA-N 299.348 0.563 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2c(Cl)cnn2C)n2ncnc2N1 2733692 VVORUJNTALADOU-VIFPVBQESA-N 293.718 0.439 0 40 CCAB CC[C@@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 4761933 GBVAMMGFBVZXEA-WXHSDQCUSA-N 277.368 0.573 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@@H]1CCCO1 25427253 WPGZIZOWMKTNIR-VIFPVBQESA-N 260.315 0.749 0 40 CCAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCC1 27144274 UWPLCJMWTNNRBJ-UHFFFAOYSA-N 273.292 0.312 0 40 CCAB O=C(O)CN1C(=O)C(=O)N(Cc2ccccc2F)C1=O 2243908 IZHYVPCDFZAINP-UHFFFAOYSA-N 280.211 0.201 0 40 CCAB N[C@@H]1CCCN(c2nc3ccsc3c(=O)[nH]2)C1 57346509 IXINRPHYUKVKRY-SSDOTTSWSA-N 250.327 0.912 0 40 CCAB O=C(NC[C@@H]1CCCO1)[C@H]1CC(=O)N(CC2CC2)C1 46113239 FSLLUKWAYBEGGK-RYUDHWBXSA-N 266.341 0.540 0 40 CCAB NCc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 11849257 KFBZZAKDVPFCIN-NSHDSACASA-N 270.354 0.603 0 40 CCAB in-vitro Cn1ccc(-c2nc3c4cnn(C)c4ncn3n2)n1 2800198 LWOOUSHSRRWMOY-UHFFFAOYSA-N 254.257 0.412 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@H]1C[C@@H]1C(=O)O 37834827 GVBHSRIEXRVSFH-IUCAKERBSA-N 252.270 0.971 0 40 CCAB C[C@H](NC(=O)c1ccccc1-n1cnnn1)[C@H]1CCCO1 48333827 YDBURGJXZMAVGI-GXFFZTMASA-N 287.323 0.960 0 40 CCAB C[C@H](NC(=O)[C@@H](C)N1CCNC(=O)C1)c1ccc(F)cc1 12816226 VWHAICXAFXRJGN-WDEREUQCSA-N 293.342 0.823 0 40 CCAB CN1CCN(C[C@H](O)COc2ccc(C(=O)O)cc2)CC1 19590004 YNZWCLBLYHODFQ-ZDUSSCGKSA-N 294.351 0.372 0 40 CCAB C[C@H](c1nnnn1-c1ccccc1)S(C)(=O)=O 48497361 IWQVNNUKXYEWQZ-MRVPVSSYSA-N 252.299 0.768 0 40 CCAB COc1ccc(CNC(=O)CCN2CCOC2=O)cn1 49087547 BVOPKMBCOVWMAB-UHFFFAOYSA-N 279.296 0.549 0 40 CCAB O=C(O)CCNC(=O)c1ccc2c(c1)OCCO2 4104081 BJKGNZOCGRAHOO-UHFFFAOYSA-N 251.238 0.662 0 40 CCAB CC(C(=O)NC[C@H](O)CN1CCOCC1)=C1CCCC1 95442296 NFNFIHNHUMAHGY-AWEZNQCLSA-N 282.384 0.686 0 40 CCAB COC(CNC(=O)C1CCN(c2ncccn2)CC1)OC 9575650 ISVCUKFZSBNFGJ-UHFFFAOYSA-N 294.355 0.428 0 40 CCAB Cc1nc2n(n1)C[C@@H](Nc1cncc(-n3cccn3)n1)CC2 71874933 SPRFGWYSUOHAKH-NSHDSACASA-N 296.338 0.989 0 40 CCAB N[C@@H]1CC[C@@H](NC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)C1 67514989 UXJTXVNOKPGZDM-GHMZBOCLSA-N 286.335 0.775 0 40 CCAB Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c(C)c1 15524993 VWNIAJVXKHXOKF-UHFFFAOYSA-N 273.292 0.792 0 40 CCAB O=C(CNCCn1cccn1)N1CCO[C@H]2CCCC[C@@H]21 71879173 YZHLGKKAEKAZNX-KBPBESRZSA-N 292.383 0.643 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)N2CCCCC2)[C@@H]1CN 70177225 VZOHNCFJGSHKJN-NWDGAFQWSA-N 275.418 0.776 0 40 CCAB Cc1nc2nc(N)nn2c(C)c1CC(=O)NC1CC1 17122656 ZTNFIPHYJVDCAW-UHFFFAOYSA-N 260.301 0.144 0 40 CCAB Cn1c(=O)c2[nH]c(-c3cccs3)nc2n(C)c1=O 17420244 XKANLKMBLCBGOJ-UHFFFAOYSA-N 262.294 0.689 0 40 CCAB in-vitro COCCN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 18260606 RVVHAQQEVUDALO-AWEZNQCLSA-N 276.292 0.863 0 40 CCAB CCO[C@H]1CN(C(=O)N(C)C)Cc2ccnn2C1 306132059 KWPLYFIALPDTMY-NSHDSACASA-N 252.318 0.785 0 40 CCAB Nc1c(C(=O)O)cnc2nc(-c3cccnc3)nn12 72415098 DXLCDEWLQTVMRH-UHFFFAOYSA-N 256.225 0.467 0 40 CCAB O=S1(=O)C[C@H]2O[C@@H](C(Cl)(Cl)Cl)N[C@H]2C1 222249676 TWKZIEQBCVJTGH-LMVFSUKVSA-N 280.560 0.468 0 40 CCAB O=C(c1cc(N2CCOCC2)on1)N1CCCC1 224078142 GCWLATUUARYBNN-UHFFFAOYSA-N 251.286 0.747 0 40 CCAB COCCNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O 48963489 FKUNGGXONGIYEU-NWDGAFQWSA-N 250.298 0.590 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@@H]2CCN(C3CCOCC3)C[C@@H]2O1 96040982 CCVFZCKHCKMXEM-UBHSHLNASA-N 282.384 0.733 0 40 CCAB O=C(O)c1c[nH]cc1COC(=O)c1c[nH]cc1CCO 97974957 ACHZUSGZSRDYHQ-UHFFFAOYSA-N 278.264 0.933 0 40 CCAB Cc1nn(C)c(C)c1-c1cc(C(=O)N=c2[nH]cc[nH]2)[nH]n1 96118690 RTXNJPFCVJVSIM-UHFFFAOYSA-N 285.311 0.824 0 40 CCAB CS(=O)(=O)C[C@@]1(c2ccccc2F)OC[C@@H](CO)O1 96531701 LVXDHBJWHDLWGL-BXKDBHETSA-N 290.312 0.431 0 40 CCAB CCS(=O)(=O)N1CCN(C)c2ncccc2C1 96060921 FSYQSHFNIBUZFO-UHFFFAOYSA-N 255.343 0.683 0 40 CCAB C[C@H]1CN(C[C@H](O)CN2CCCO[C@H](C)C2)CCCO1 248717320 CBLVTADOECZGGK-QDMKHBRRSA-N 286.416 0.569 0 40 CCAB CN(C(=O)c1ccn(C)n1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257260198 LBTDRTULAZQTNL-MGPQQGTHSA-N 292.383 0.480 0 40 CCAB CCn1cc(C(=O)N(C)[C@@H]2CCCC[C@@H](O)[C@@H]2O)c(C)n1 257290711 QEAMENYIUONYHC-MGPQQGTHSA-N 295.383 0.948 0 40 CCAB C[C@@H]1CN(C(=O)NC[C@H]2CCCNC2=O)CC[C@H]1C(=O)O 626765421 QXACATRISDONTH-GMTAPVOTSA-N 297.355 0.265 0 40 CCAB CO[C@H]1CN(C(=O)c2ccc(F)cc2F)C[C@@H]1CC(N)=O 585279623 WGLYPHRCCSHZKI-UFBFGSQYSA-N 298.289 0.927 0 40 CCAB COC(=O)[C@H]1C[C@@H](N)CN(C(=O)OC(C)(C)C)C1 76697139 BEOGYMDIRWHZBM-DTWKUNHWSA-N 258.318 0.744 0 40 CCAB CS[C@H](CO)[C@H](C)NC(=O)NCC(F)(F)F 95960807 YAFMXAFHQDWFKF-NTSWFWBYSA-N 260.281 0.960 0 40 CCAB CC[C@H](C)NC(=O)Cn1nc2n(c1=O)CCCC2 676410040 QLQBJBLNUSMGPD-VIFPVBQESA-N 252.318 0.296 0 40 CCAB COc1cccc(OC[C@@H](O)CN2CCOCC2)c1 20806344 XICDCMGGLNRFSN-LBPRGKRZSA-N 267.325 0.767 0 40 CCAB O=C(O)c1cc(S(=O)(=O)NCCO)ccc1Cl 11804497 OMKBRWPRYMDXPO-UHFFFAOYSA-N 279.701 0.309 0 40 CCAB O=c1[nH]c2cc3c(cc2cc1CNCCO)OCO3 13998427 OJPIWNONNHWXCD-UHFFFAOYSA-N 262.265 0.339 0 40 CCAB CC1(C)OC[C@@H]([C@@H](O)[C@H](O)[C@H]2COC(C)(C)O2)O1 16082581 ODYBCPSCYHAGHA-UTINFBMNSA-N 262.302 0.011 0 40 CCAB C[C@@H](NC(=O)c1ccccc1)C(=O)[C@@H](S)C(=O)O 201118611 YBJVDTKIDYFSRE-GMSGAONNSA-N 267.306 0.757 0 40 CCAB COCC(=O)N1CC[C@H](COc2ccc(C)nn2)C1 1888844115 ZFJIWGOHKXAKJQ-NSHDSACASA-N 265.313 0.659 0 40 CCAB CS(=O)(=O)Nc1ccc(NC(=O)C2(C(=O)O)CC2)cc1 262229314 MWIVESHIZJBZBC-UHFFFAOYSA-N 298.320 0.861 0 40 CCAB COC(=O)c1ccc(NCCN2CCOCC2)c(N)c1 41081879 YIUQRELBAAGQPT-UHFFFAOYSA-N 279.340 0.800 0 40 CCAB CCN1C[C@@]2(CCCCN2C(=O)[C@@H]2[C@H]3COC[C@H]32)CC1=O 1565550425 CTTJWTMSFWSGHI-TWJWRFFLSA-N 292.379 0.882 0 40 CCAB COC(CNC(=O)c1ccc(O[C@@H]2CCOC2)nc1)OC 225707578 HTRJTDMLPPZQEM-LLVKDONJSA-N 296.323 0.598 0 40 CCAB COc1ccnc(N2CCC(N3CC[C@@H](O)C3)CC2)n1 664600787 JYBKDZXYQSMZMR-GFCCVEGCSA-N 278.356 0.521 0 40 CCAB COc1ccccc1NC(=O)CN1CC[C@@H](CN)C1 50247046 RHXDISVQHPPTMJ-NSHDSACASA-N 263.341 0.914 0 40 CCAB COCCNC(=O)c1cccnc1N1CCOCC1 40464767 IPTPWKHAOOBUIX-UHFFFAOYSA-N 265.313 0.294 0 40 CCAB COCCNC(=O)CN(C)CC(=O)NC1CCC(C)CC1 52687657 ZCOHRQPWXSVLKJ-UHFFFAOYSA-N 299.415 0.376 0 40 CCAB O=C(NC[C@H]1CCOC1)[C@H]1CC(=O)N(Cc2ccco2)C1 41937662 LVLUEXKBCNWSLY-NEPJUHHUSA-N 292.335 0.781 0 40 CCAB NC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1nccnc1N 79099483 HIYUZSOJVPDVQM-BDAKNGLRSA-N 277.328 0.223 0 40 CCAB CCCNC(=O)N1C(=O)c2ccccc2S1(=O)=O 1618717 JKYVAVZSIHHIRT-UHFFFAOYSA-N 268.294 0.951 0 40 CCAB COCCN1CCN(Cc2noc(C)n2)C[C@@H]1C 106868251 RCBHQXZUMXAAKI-JTQLQIEISA-N 254.334 0.531 0 40 CCAB O=C(N1CCN(C(=O)C(F)(F)F)CC1)C(F)(F)F 1676331 GMBRDMSPKOYLLL-UHFFFAOYSA-N 278.152 0.782 0 40 CCAB COCCN[C@@H](CC(=O)Nc1cc(C)ccc1O)C(=O)O 10186462 VFLIPJCDPQNXDM-NSHDSACASA-N 296.323 0.718 0 40 CCAB CN(C)C(=O)COc1cc(C(=O)N2CCCC2)nn1C 57312703 HHYZFNXYKPCFMU-UHFFFAOYSA-N 280.328 0.123 0 40 CCAB C[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 109040365 JCVQFTKZKFQDTJ-ZJUUUORDSA-N 272.374 0.168 0 40 CCAB O=C1[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccccc1 100171756 KZLYJYOGHUSRFA-OZTPJHRESA-N 271.272 0.492 0 40 CCAB CCN(CC)C(=S)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 103913383 LQCZYEOAWBXANS-AATLWQCWSA-N 282.365 0.776 0 40 CCAB COC(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@H](O)C1 2579367 SSATZBUCOTXXGA-HRDYMLBCSA-N 259.302 0.824 0 40 CCAB CCn1cc(NC(=O)N[C@H](C)c2nncn2C)cn1 46962656 AMIDRDWTEFPEOI-MRVPVSSYSA-N 263.305 0.914 0 40 CCAB CC(C)Cc1csc2c1c(=O)n(C)c(=O)n2CC(N)=O 12389103 SGOWFWKRULJRHN-UHFFFAOYSA-N 295.364 0.446 0 40 CCAB Cc1cnn(C[C@@H](C)NCC(=O)NCc2ccccn2)c1 72253204 BRTHPPRIYWDMHO-CYBMUJFWSA-N 287.367 0.881 0 40 CCAB Cc1ccccc1OC[C@@H](O)CN1CCN(CCO)CC1 22031088 POPJIFOBSCBPOG-HNNXBMFYSA-N 294.395 0.345 0 40 CCAB CNC(=O)CSc1nnc(SCCC(=O)O)s1 3331429 RTJNPMJOXUCZAE-UHFFFAOYSA-N 293.395 0.943 0 40 CCAB Nc1cc(S(=O)(=O)N2CCNC(=O)C2)ccc1Cl 21013987 YUZFTJGKGICJIR-UHFFFAOYSA-N 289.744 0.043 0 40 CCAB CCOC(=O)c1nnn2c1[nH]c(=O)c1ccccc12 13119621 PKZKHVBWRVHBDD-UHFFFAOYSA-N 258.237 0.748 0 40 CCAB O=C(c1ccc(=O)[nH]n1)N1CCc2ccccc2C1 13598166 LXRNXZMWTYNVRF-UHFFFAOYSA-N 255.277 0.968 0 40 CCAB O=C(NCC1CCCC1)N1CC[C@H](C(CO)CO)C1 72311260 DNZPDZCLJVCOMJ-LBPRGKRZSA-N 270.373 0.809 0 40 CCAB OC[C@H]1CCCN1c1cc(NC[C@@H]2COCCO2)ncn1 84338691 JXXLCXXXKCCPOO-VXGBXAGGSA-N 294.355 0.265 0 40 CCAB O=C(NC1CCCCC1)N[C@H]1C=CS(=O)(=O)C1 9306036 KDPUYIQLEFKLQY-JTQLQIEISA-N 258.343 0.929 0 40 CCAB CC(C)(CNC(=O)COC1CCCCC1)C(N)=O 71821089 GQXYMIMZHALYSH-UHFFFAOYSA-N 256.346 0.963 0 40 CCAB Cc1nn(CCO)c(C)c1CN[C@H](C)Cn1cccn1 69372033 PFOCZACVISZJPO-LLVKDONJSA-N 277.372 0.867 0 40 CCAB Cc1noc(CNCC2CCN(CCO)CC2)n1 69569059 MMLADHXDQSIANH-UHFFFAOYSA-N 254.334 0.172 0 40 CCAB Cc1cnn(C2CN(CCS(=O)(=O)C(F)(F)F)C2)c1 69569720 QTWMSGRCQYWOKT-UHFFFAOYSA-N 297.302 0.983 0 40 CCAB CC(C)(C)[C@H](O)CN1CCN(C(=O)[C@@H]2CCOC2)CC1 69771708 HPZXEUFHBWKESC-CHWSQXEVSA-N 284.400 0.574 0 40 CCAB c1ncn(C[C@H]2CN(Cc3nc(C4CC4)no3)CCO2)n1 69967171 UPVNZOGZMLZYIZ-LLVKDONJSA-N 290.327 0.440 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1Cc1sc(C)nc1C 89559186 LLFIHMITJFTLGM-UWVGGRQHSA-N 270.354 0.868 0 40 CCAB CCN(CCO)CC(=O)NCCc1c(F)cccc1F 76944307 RUSIKHCJPWWRHX-UHFFFAOYSA-N 286.322 0.938 0 40 CCAB CC[C@@H](C)[C@H](N)C(=O)N1CCC(C(=O)NC)CC1 36136405 MTCPNDIZWWPMCG-KOLCDFICSA-N 255.362 0.344 0 40 CCAB CN1CCCN(S(=O)(=O)c2cccc3nonc23)CC1 32578729 FLQAYQBASLXITQ-UHFFFAOYSA-N 296.352 0.549 0 40 CCAB Cn1nc(C2CN(C(=O)c3ccncc3)C2)c2nccnc21 72385245 JTVBZQYOXFOGKM-UHFFFAOYSA-N 294.318 0.998 0 40 CCAB O[C@@H]1COC[C@H]1N1CCN(c2ccc(F)cc2)CC1 32918437 XPOIHAAJBOHFLR-ZIAGYGMSSA-N 266.316 0.707 0 40 CCAB Cc1nnnn1CCN(Cc1ccccc1)S(C)(=O)=O 188075705 MOZQBMDHCJEZGQ-UHFFFAOYSA-N 295.368 0.443 0 40 CCAB COC[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218543729 OTUJAIPKISDJAE-SDDRHHMPSA-N 273.329 0.680 0 40 CCAB COC(=O)c1cnc(N2CCN(C=O)CC2)c(C)c1 72222629 DKFSDOMFPVCRBM-UHFFFAOYSA-N 263.297 0.455 0 40 CCAB COc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CN)CN)cc1 218071148 XGTNOLHTYVEFJO-NWDGAFQWSA-N 284.381 0.109 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2cccc3ncccc23)CCO1 72379612 YGXAGVFUXHUBBZ-INIZCTEOSA-N 299.330 0.951 0 40 CCAB CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCO 217409500 QXUNPRBUCADTIE-UHFFFAOYSA-N 288.325 0.087 0 40 CCAB COCCNC(=O)c1ccc(N2CCN(C)CC2)c(N)c1 225439503 IWLSJYXTWXSPPI-UHFFFAOYSA-N 292.383 0.397 0 40 CCAB Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)NC(C)C 225880460 ORZMBMGXICBONX-UHFFFAOYSA-N 291.398 0.986 0 40 CCAB Cn1c(Cl)nc2cc(C(=O)NCCO)ccc21 225988346 PJOJYYZICOFZMI-UHFFFAOYSA-N 253.689 0.949 0 40 CCAB CCOC[C@@H](O)Cn1cnc(C2CCC2)cc1=O 193832151 LUQMRSMMXMRMND-NSHDSACASA-N 252.314 0.908 0 40 CCAB CN1CCN(C[C@H]2CN(C)Cc3nccn3C2)CC1 96067026 QABOUCZZNUNQAQ-CYBMUJFWSA-N 263.389 0.192 0 40 CCAB CS(=O)(=O)N1CCc2ccc(=O)n(CC3CC3)c2CC1 96196703 OUCVZGKUCIWEQD-UHFFFAOYSA-N 296.392 0.619 0 40 CCAB Cn1c2c(ccc1=O)C[C@H](NC(=O)[C@@H]1CCOC1)CC2 96260636 BOVLCGKOHZMLHW-VXGBXAGGSA-N 276.336 0.395 0 40 CCAB CN(c1cccnn1)S(=O)(=O)c1cnc2n1CCC2 333047889 AHZGCAKYMWNHNM-UHFFFAOYSA-N 279.325 0.444 0 40 CCAB CN1C[C@@H](NC(=O)c2cccn2C)[C@@H]2OCCC[C@@H]21 96186871 GMBSXVKGONUBKQ-MDZLAQPJSA-N 263.341 0.617 0 40 CCAB C[C@H](Oc1ccccc1)C(=O)NCCn1nccn1 238912087 SGWVSXRCFQSXJL-NSHDSACASA-N 260.297 0.862 0 40 CCAB O=S(=O)(NCCn1nccn1)c1cccs1 238864059 LIVJHTOLKVFPFI-UHFFFAOYSA-N 258.328 0.318 0 40 CCAB Cn1cccc1C(=O)OC[C@H]1CCCN1C(N)=O 96442178 ONVGSMDQCKWVTK-SECBINFHSA-N 251.286 0.725 0 40 CCAB O=C1O[C@H]2C[C@@]1(O)C[C@@H]1OC3(CCCCC3)O[C@H]21 137012676 ISPULBJNBWNBEL-UXCLJVHYSA-N 254.282 0.881 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)c3cnco3)CCO2)n1 257336752 YPVRYTJRWNJSMZ-SNVBAGLBSA-N 262.269 0.920 0 40 CCAB CCCn1ncc(N)c1C(=O)NCCN(CC)CC 685936083 DDGICRRLLJFRRD-UHFFFAOYSA-N 267.377 0.947 0 40 CCAB C[C@@H]1CN(C(=O)NCCNc2ncccn2)C[C@@H](C)O1 47059141 OGCBENQMBHKRRS-GHMZBOCLSA-N 279.344 0.707 0 40 CCAB COc1ccc(CNC(=O)c2ccc[nH]c2=O)cn1 54730018 FDMAVTJELGUXLI-UHFFFAOYSA-N 259.265 0.709 0 40 CCAB Nc1nc(N)c(Cc2ccc3c(c2)OCO3)c(N)n1 38678321 UEJOPQMJPMXQGI-UHFFFAOYSA-N 259.269 0.543 0 40 CCAB CCn1cc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@H]32)cn1 98019272 IKRIYDKROSSNHI-VXGBXAGGSA-N 276.340 0.786 0 40 CCAB COCC(C)(C)C(=O)Nc1ccc(S(C)(=O)=O)nn1 1548451852 KHCMTKMUAPDMSR-UHFFFAOYSA-N 287.341 0.491 0 40 CCAB O=S(=O)(c1ccccc1CO)N1CCOCC1 12370847 BOQHDNNWBAICEW-UHFFFAOYSA-N 257.311 0.200 0 40 CCAB C[C@H]1C(=O)NCCN1C(=O)c1cc2ccccc2oc1=O 13595035 JBBLIEFFLRYWLU-VIFPVBQESA-N 286.287 0.754 0 40 CCAB O=C(NCC(F)F)c1cncc([C@H]2CCCN2)n1 205676068 LARRXCFQYFONLD-SSDOTTSWSA-N 256.256 0.896 0 40 CCAB CCCn1nc(C(=O)NC[C@@H](C)N2CCCC2)ccc1=O 40522465 ZHECUWPGGCMAGP-GFCCVEGCSA-N 292.383 0.867 0 40 CCAB CC(=O)Nc1nc(C(=O)NC[C@H]2CCOC2)cs1 41366418 DISBMPGJBMYASN-MRVPVSSYSA-N 269.326 0.868 0 40 CCAB CNC(=O)CSc1nnnn1-c1cccc(OC)c1 415253 IKTVEIGTVBIAAC-UHFFFAOYSA-N 279.325 0.509 0 40 CCAB O=C(NCCN1CCCCCC1=O)c1ccc[nH]c1=O 43109616 JAFZVHSZHBSVIU-UHFFFAOYSA-N 277.324 0.507 0 40 CCAB CN(C)[C@H]1CCCN(c2ncccc2S(N)(=O)=O)C1 78674493 VSSDOJIRMSPYQS-JTQLQIEISA-N 284.385 0.259 0 40 CCAB CC(C)[C@@H](NC(=O)[C@@H]1CSC(C)(C)N1C=O)C(=O)O 1583472 RXOMZXGFQGPMJV-DTWKUNHWSA-N 288.369 0.522 0 40 CCAB Cc1cnc(C(=O)N2CCN(c3ncccn3)CC2)cn1 7264970 BKPROMILZYJJIA-UHFFFAOYSA-N 284.323 0.537 0 40 CCAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CCO)CC2)c1 35102135 XJZZCVNHPVINRY-UHFFFAOYSA-N 298.408 0.602 0 40 CCAB CC1CCN(C[C@H](O)CNCc2cncn2C)CC1 109076621 YAGFIMKGASVQQX-CQSZACIVSA-N 266.389 0.603 0 40 CCAB CN1CCN(CCC(=O)OC2C[C@H]3CC[C@H](C2)N3C)CC1 100564397 YQPXDVZGMQYMBR-ZIAGYGMSSA-N 295.427 0.792 0 40 CCAB CN(C)CCNC(=O)C(=O)NCCc1ccc(Cl)cc1 9909978 FUBYQOUCMILUAX-UHFFFAOYSA-N 297.786 0.677 0 40 CCAB CN(C)C(=O)c1ccc2c(c1)C1(CCNCC1)C(=O)N2 104796392 CHRUCZDXLDMVKQ-UHFFFAOYSA-N 273.336 0.962 0 40 CCAB Cc1c(C(=O)N2CCN(c3cnccn3)CC2)cnn1C 25835356 WRQCGIZHXDCFAU-UHFFFAOYSA-N 286.339 0.481 0 40 CCAB CNC(=O)NC(=O)CCN1CCc2sccc2C1 29970172 AWEQYJRPJKTAGM-UHFFFAOYSA-N 267.354 0.952 0 40 CCAB Cc1ccc(CNC(=O)CN2NC(=O)C[C@@H]2C)cc1F 12812338 PNSYCUGTMMEGLJ-JTQLQIEISA-N 279.315 0.876 0 40 CCAB C[C@H](NC(=O)c1ccoc1)C(=O)NC[C@@H]1CCCOC1 48831429 ZIBOEYDMLHPMSS-QWRGUYRKSA-N 280.324 0.941 0 40 CCAB COC(=O)c1sc2nc[nH]c(=O)c2c1CC(=O)O 3888432 PXMNTIAWLXKDQL-UHFFFAOYSA-N 268.250 0.398 0 40 CCAB CS(=O)(=O)Nc1cccc(C(=O)O[C@@H]2CCOC2=O)c1 6009598 SIDGJKNARHSZPP-SNVBAGLBSA-N 299.304 0.530 0 40 CCAB COC(C)(C)C(=O)Nc1ccc(OCC(N)=O)cc1 170959009 KYKOAZBIGJYSBX-UHFFFAOYSA-N 266.297 0.914 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)cc1 4393845 XLBQRPDCNOKUJW-NSHDSACASA-N 282.365 0.881 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1CCn1cccn1 71824670 VYEJKBCHOGVYFC-AWEZNQCLSA-N 270.336 0.795 0 40 CCAB CCc1nn(C)c(OC)c1CNC(=O)C1(O)CCCC1 89369574 TUDVJWKNKUVROL-UHFFFAOYSA-N 281.356 0.912 0 40 CCAB NC(=O)c1cc(C(=O)O)n(CCC(F)(F)F)n1 408717700 OUBWPPMOSXHAOO-UHFFFAOYSA-N 251.164 0.633 0 40 CCAB O=C(CCN1CCCC1=O)N[C@@H]1CCc2nccn2C1 72232414 YMEDNHIJYNUQEW-LLVKDONJSA-N 276.340 0.327 0 40 CCAB O=C(CCOC[C@H]1CCCO1)N[C@H]1CCc2nccn2C1 97197538 KHOVGYDHCHTHAL-QWHCGFSZSA-N 293.367 0.900 0 40 CCAB COCCCNC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1 170338654 AJXZHVPAFBBPSO-UHFFFAOYSA-N 299.415 0.565 0 40 CCAB CNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C 408709222 QAJOJRCKWRXZEJ-UHFFFAOYSA-N 263.297 0.509 0 40 CCAB COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C)(O4)[C@@H]3C2=O)nn1 409288918 CUWVRQOIZUEFEY-BKWHQTBESA-N 287.275 0.318 0 40 CCAB O=C1CCCN1CCNc1cnc(C2CCNCC2)cn1 72365317 FUFRSXAPUGKFTM-UHFFFAOYSA-N 289.383 0.978 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H]1N 218089209 VQAXZCGZMYPFEV-QJPTWQEYSA-N 255.339 0.923 0 40 CCAB Nc1nnc(NS(=O)(=O)c2ccccc2)s1 32625229 KHVQWBZRCVLKSL-UHFFFAOYSA-N 256.312 0.921 0 40 CCAB CC(C)OC[C@@H](O)CN1CCN(CCN2CCCC2)CC1 71279495 QZHSIIXTBFCYMX-INIZCTEOSA-N 299.459 0.486 0 40 CCAB CS(=O)(=O)N1CCC(Oc2cnccn2)CC1 72351108 RCQGTTUKLLASNO-UHFFFAOYSA-N 257.315 0.279 0 40 CCAB COc1ccc(CN2C(=O)[C@H](OC)[C@@H]2C(=O)O)c(OC)c1 218312199 HJQRIPOOGVUHPE-VXGBXAGGSA-N 295.291 0.514 0 40 CCAB COc1ccc(CCC(=O)NC[C@]2(O)CCOC2)cc1 178920852 SMNCEJLLGJCWAB-OAHLLOKOSA-N 279.336 0.895 0 40 CCAB CCC1(CC)CC(=O)N(CCCS(C)(=O)=O)C1=O 84490245 AYYRSHXIHRBPSL-UHFFFAOYSA-N 275.370 0.986 0 40 CCAB CCN1CC[C@H](NC[C@@H]2CCCS2(=O)=O)[C@@H](C)C1 195548941 SYFKPUVDHOPKDG-AVGNSLFASA-N 274.430 0.884 0 40 CCAB CCN(CCO)c1ccc(C(=O)NC2CC2)nn1 195576667 XRKTURKAQYQFRT-UHFFFAOYSA-N 250.302 0.187 0 40 CCAB OCCN1CCO[C@]2(CCCN(c3ncc(F)cn3)C2)C1 96226807 SLQIQOOTBYJXBC-CQSZACIVSA-N 296.346 0.279 0 40 CCAB O=C(O)c1cn(-c2cc(N3CCOCC3)ncn2)cn1 96517379 JUDHSSOKZQIWHP-UHFFFAOYSA-N 275.268 0.197 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(c2nccc(C)n2)C1 92699912 JGACPERLOAOSOR-JTQLQIEISA-N 270.358 0.303 0 40 CCAB CC(=O)N1CCn2cc(C(=O)N3CCOCC3)nc2[C@@H]1C 247959523 VBLMZIHNKHLOHA-JTQLQIEISA-N 292.339 0.279 0 40 CCAB CO[C@@H]1CCC[C@@H](NC(=O)CCCn2cncn2)[C@H]1O 257226131 FJGIEGRFSTZPLT-NQBHXWOUSA-N 282.344 0.103 0 40 CCAB CN(C)C[C@]1(O)CCN(C(=O)COc2cccc(F)c2)C1 257303641 SIAQKZVQKXVWIU-OAHLLOKOSA-N 296.342 0.730 0 40 CCAB Cn1cccc1C(=O)N1CCOC[C@H]1c1ccn[nH]1 257332468 XXKSJZYSNLQEPS-LBPRGKRZSA-N 260.297 0.962 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(Cc2c(C)n[nH]c2C)C1 585276993 TYLMQNJVPFQZMZ-HNNXBMFYSA-N 294.399 0.880 0 40 CCAB O=C1C[C@H](NC(=O)c2ccc(Br)o2)CN1 70640665 WDHWEUJVBJWDRN-YFKPBYRVSA-N 273.086 0.660 0 40 CCAB Cn1cc(CNc2cc(N3CCC[C@H]3CO)ncn2)cn1 72276178 IFIDBWSLDSDBMJ-LBPRGKRZSA-N 288.355 0.783 0 40 CCAB C[C@@H](NC(=O)c1ccoc1)C(=O)NC[C@H]1CCCOC1 48831436 ZIBOEYDMLHPMSS-GHMZBOCLSA-N 280.324 0.941 0 40 CCAB NC(=O)NC(=O)CN1CCC(COc2ccccc2)CC1 55081629 HKEFMLDOYVBCTF-UHFFFAOYSA-N 291.351 0.972 0 40 CCAB Cc1ncncc1C(=O)N1CCC[C@@H](n2cncn2)C1 75602556 ROKAJUYLZKZZHQ-LLVKDONJSA-N 272.312 0.854 0 40 CCAB OCC1CCN(c2nnnn2-c2ccccc2)CC1 40444367 LNQRCNPGAMGBJC-UHFFFAOYSA-N 259.313 0.871 0 40 CCAB C[C@H](O)CCN[C@@H](C)c1cccc(S(N)(=O)=O)c1 85982268 IWWCMKXCZNNCHM-UWVGGRQHSA-N 272.370 0.756 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1OCCc2ccccc21 88374913 WXSRJJZZGSREAH-QWHCGFSZSA-N 291.303 0.612 0 40 CCAB O=C(Cc1cccs1)N1CC[C@H](N2C(=O)CNC2=O)C1 585331454 LXFDMWMCPYHBNK-VIFPVBQESA-N 293.348 0.443 0 40 CCAB Cc1ccc(CCC(=O)N[C@H]2CCC(=O)NC2=O)cc1 89753582 OHDCXNLSXWMXCP-LBPRGKRZSA-N 274.320 0.849 0 40 CCAB CCOC(=O)C1=NN[C@H](C(=O)O)[C@@H]1c1ccccc1 5004952 PQENGSJJJJZTBF-UWVGGRQHSA-N 262.265 0.746 0 40 CCAB O=C(c1cc(F)ccc1-n1cnnn1)N1CCSCC1 12389224 ONAQTCXVKKNPJT-UHFFFAOYSA-N 293.327 0.990 0 40 CCAB COc1ccc(-c2noc(C(=O)NCCN)n2)cc1OC 12396871 SZRJUBOBYPYANE-UHFFFAOYSA-N 292.295 0.442 0 40 CCAB C[C@H](Cn1cncn1)NC(=O)c1cc(C2CC2)n[nH]1 19457954 RQFMBZJIDHMNNL-MRVPVSSYSA-N 260.301 0.697 0 40 CCAB CC(C)n1ccc(C(=O)N2CCO[C@@H](C(=O)O)C2)n1 19746423 ZSSNWAJVCGZFCQ-SNVBAGLBSA-N 267.285 0.390 0 40 CCAB COc1nc(CNC(=O)/C=C/c2ccco2)nc(OC)n1 575606237 GWVFIUFFMMTCCJ-AATRIKPKSA-N 290.279 0.811 0 40 CCAB CCCc1n[nH]c(SCC(=O)N2CCNC2=O)n1 11467446 JBMNVGWQXURTMA-UHFFFAOYSA-N 269.330 0.401 0 40 CCAB CCCCNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102947034 QGQGFKNCXFBHBG-XRRVDJEJSA-N 276.336 0.710 0 40 CCAB C[C@H](NC(=O)c1ccnc(OC2CCOCC2)c1)C(N)=O 244909817 AWSGKFMWTBRYRB-VIFPVBQESA-N 293.323 0.243 0 40 CCAB Cc1nc([C@@H]2CCCN(CC(=O)N(C)C)C2)no1 72348517 MVWRDXAWYIBOBG-SNVBAGLBSA-N 252.318 0.646 0 40 CCAB CN(C)[C@@H]1CCN(C(=O)C2(F)CC2)[C@H]1Cc1cnn(C)c1 1565546226 WHNMLJDLZSDRLQ-OLZOCXBDSA-N 294.374 0.996 0 40 CCAB Oc1cc(N2CCN(c3ncc(F)cn3)CC2)nc(O)n1 1565520655 AZEYXNDDWGFQBN-UHFFFAOYSA-N 292.274 0.144 0 40 CCAB CS(=O)(=O)N1C[C@@H]2CCN(C(=O)C3(F)CCC3)[C@@H]2C1 1565544929 VCIYJENSHNQUQZ-VHSXEESVSA-N 290.360 0.371 0 40 CCAB Cc1nnc(N2CC(C(=O)N3CCOCC3)C2)s1 2298183956 NYFSXDIUKWORPE-UHFFFAOYSA-N 268.342 0.142 0 40 CCAB CS(=O)(=O)N1CCC(NCc2ccccn2)CC1 30656550 QDYLGHILQQYFFC-UHFFFAOYSA-N 269.370 0.595 0 40 CCAB O=C(NCc1ccccc1Cl)[C@H]1C[C@@H](O)CN1 20434073 CYOMELBLAYXDLS-MWLCHTKSSA-N 254.717 0.679 0 40 CCAB Cc1cccc(Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)c1 282237 CFETXNJZENBXSI-UHFFFAOYSA-N 285.307 0.362 0 40 CCAB Cc1cnc(C(=O)NCCN2CCCCCC2=O)cn1 42923965 ACLRTGDLNIUNHL-UHFFFAOYSA-N 276.340 0.917 0 40 CCAB NC(=O)CN(Cc1ccccc1)C(=O)[C@@H]1CCCO1 78668828 IOYBSZXORGQMOV-LBPRGKRZSA-N 262.309 0.680 0 40 CCAB CCOC(=O)[C@@H](C)Nc1cccc(NC(=O)CO)c1 78728917 BIIFVTCMIAJSRP-SECBINFHSA-N 266.297 0.981 0 40 CCAB CCc1cnc(CN(C)[C@@H]2CCN(C[C@H](O)COC)C2)o1 78899710 RIWOUXFCETYLNJ-OLZOCXBDSA-N 297.399 0.750 0 40 CCAB CCCCCCn1c(N)nc2c1c(=O)[nH]c(=O)n2C 2027613 VKPXDXKRHVWUGV-UHFFFAOYSA-N 265.317 0.586 0 40 CCAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(N)=O)C1=O 3600348 NJMUQKHEQUFINT-LBPRGKRZSA-N 281.699 0.592 0 40 CCAB CCOC(=O)C[C@@H](C)c1cn(C)c(=O)n(C)c1=O 3846645 HFWVAJBJUHRHJD-MRVPVSSYSA-N 254.286 0.141 0 40 CCAB CCCCOC(=O)[C@@](C)(CC)Nc1n[nH]c(=O)[nH]c1=O 4891665 JYLZALGRTVZHFS-GFCCVEGCSA-N 284.316 0.382 0 40 CCAB O[C@H]1C[C@@H](n2cnc3c(=S)[nH]cnc32)OC[C@H]1O 4994274 DNJHFWOQNAQCAI-XVMARJQXSA-N 268.298 0.130 0 40 CCAB CN(C)CCNC(=O)C(=O)NCCc1ccccc1 8091153 CFWHTRFNSQCZPM-UHFFFAOYSA-N 263.341 0.023 0 40 CCAB NC[C@@H]1CCCCN1C(=O)c1cccc(C(N)=O)c1 44542073 GNBKTPDVBMZMIV-LBPRGKRZSA-N 261.325 0.739 0 40 CCAB O=C(O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 100664081 QVKBNBWTDBEIPL-DBRQBWEZSA-N 261.277 0.514 0 40 CCAB CCOc1ccc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cn1 44874355 PSJYMKIJWGDWPX-ZDUSSCGKSA-N 298.364 0.787 0 40 CCAB COC(=O)CNc1ccccc1C(=O)N1CCC[C@@H](O)C1 58394036 PZFJLMLUEQAFSX-LLVKDONJSA-N 292.335 0.868 0 40 CCAB COC1=CC=C[C@]23[C@H]4[C@@H]5[C@@H]6[C@H]5[C@H]2[C@]13[C@H]6n1c(=O)n(C)c(=O)n14 104287688 GMXXBVQRVHKNTC-YFOPZHIFSA-N 297.314 0.036 0 40 CCAB O=C(O)CCNC(=O)c1ccc2c(c1)NC(=O)CS2 36973273 LPNGBXUHKLCAEF-UHFFFAOYSA-N 280.305 0.935 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2cccs2)[C@@H]2CCO[C@H]12 108525375 NTBSTFZZYSWBJD-IQJOONFLSA-N 280.349 0.724 0 40 CCAB CCCCN(C)S(=O)(=O)N1CCC(C(=O)O)CC1 37420134 HQAGADFJYZBPJX-UHFFFAOYSA-N 278.374 0.760 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccn1C 3302535 BOFFDYXMFYGJDR-QMMMGPOBSA-N 267.285 0.416 0 40 CCAB O=C(CNC(=O)c1cc(Cl)ccn1)NC1CC1 12936343 VDFYCJNSHXFNFZ-UHFFFAOYSA-N 253.689 0.743 0 40 CCAB CC(C)CCN1CCN(C(=O)c2nccnc2N)CC1 48963434 DFLHDCNXEKRIRF-UHFFFAOYSA-N 277.372 0.863 0 40 CCAB CCNC(=O)NC1(C(=O)N2CCO[C@H](C)C2)CCCC1 48965142 UVOSQBXGAYCSAN-LLVKDONJSA-N 283.372 0.866 0 40 CCAB COc1ccccc1[C@@H](C)Nc1nn(C)c(=O)n(C)c1=O 9253088 BFQVMNCRQXIIQB-SECBINFHSA-N 290.323 0.661 0 40 CCAB Cc1nc(S)sc1CC(=O)N[C@H]1CCCNC1=O 49499486 XAUQAQDKILMUAD-ZETCQYMHSA-N 285.394 0.678 0 40 CCAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1cc(C)on1 13629829 DWRGEWHOSLKQNF-JTQLQIEISA-N 280.328 0.522 0 40 CCAB COc1cccc2c1OC[C@@H](NC(=O)NCCC(N)=O)C2 71796304 RHKBRZPQUABZIM-JTQLQIEISA-N 293.323 0.173 0 40 CCAB COCCCNCC(=O)NCc1ccc(OC)c(OC)c1 7780915 IRLCSBCVWZPPIX-UHFFFAOYSA-N 296.367 0.946 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H](C)N1 70076701 BFVHDIYRBNINMV-PHIMTYICSA-N 296.392 0.992 0 40 CCAB CS[C@H](CO)[C@H](C)Nc1ccc2nnc(C)n2n1 89740949 CPJRXNJPHYFEJO-IONNQARKSA-N 267.358 0.957 0 40 CCAB CCCn1ccnc1S[C@@H](C)C(=O)NC(N)=O 8343029 JXFDHUIOGYCEHH-ZETCQYMHSA-N 256.331 0.969 0 40 CCAB c1cnn(C[C@H]2CN(Cc3nnnn3C3CC3)CCO2)c1 69420352 ZPFZZXIGQMMSLE-GFCCVEGCSA-N 289.343 0.106 0 40 CCAB Cc1cc(CC(=O)N2CCC[C@H](C(=O)O)C2)no1 82245552 DZOGHCHMVLXJIA-VIFPVBQESA-N 252.270 0.849 0 40 CCAB CCN1CCN(C(=O)[C@@H](C)NCCn2cccn2)CC1 69928727 RVPULYUTRQRQGN-CYBMUJFWSA-N 279.388 0.025 0 40 CCAB C[C@@H](CO)NC(=O)Nc1ccn(-c2nccs2)n1 95983867 AIAUSJFMEMRZPC-ZETCQYMHSA-N 267.314 0.831 0 40 CCAB O=C(Cn1nnc(-c2cccs2)n1)NC[C@@H]1CCOC1 89800104 NHOCEKREBQTCEZ-VIFPVBQESA-N 293.352 0.554 0 40 CCAB C[C@@H]1[C@H]2CCCN2CCN1c1nc(N)nc2[nH]ncc12 32577780 PEYIWMUFKDYMMY-PSASIEDQSA-N 273.344 0.608 0 40 CCAB O=c1c2c(F)cccc2ncn1Cc1nnnn1C1CC1 121718581 GIHYZTUITAPJIE-UHFFFAOYSA-N 286.270 0.905 0 40 CCAB CCOC[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 217981637 GRLWOETWXVVROK-RYUDHWBXSA-N 255.339 0.967 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc(OC)cc1 218089045 VQAXZCGZMYPFEV-SDDRHHMPSA-N 255.339 0.923 0 40 CCAB c1nc(OC2CCNCC2)cc(OC2CCNCC2)n1 79438918 XWZUHVORQKVEPF-UHFFFAOYSA-N 278.356 0.738 0 40 CCAB COC(=O)[C@@H](NC(=O)N1CCOCC1)c1ccccc1 85863657 NTKWGOFVYRPLMB-LBPRGKRZSA-N 278.308 0.943 0 40 CCAB COCOCOCOCOCOCOCOCOC 98181711 KGCHCZLEIBUSBO-UHFFFAOYSA-N 286.277 0.055 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)N1 96245692 JXSPPHIXFNKCCK-GHMZBOCLSA-N 284.312 0.477 0 40 CCAB Cn1cc(CC(=O)NCCOC(N)=O)c2ccccc21 97371418 VZXJIFLAWKPHTL-UHFFFAOYSA-N 275.308 0.932 0 40 CCAB COC(=O)CNC(=O)c1c[nH]c2c(F)cccc2c1=O 95477845 ISRUSPLLASVUHG-UHFFFAOYSA-N 278.239 0.570 0 40 CCAB O=C(CC1CCCC1)NC[C@@H]1Cn2nncc2CO1 96199142 LEXQOSSUJYQLBI-GFCCVEGCSA-N 264.329 0.873 0 40 CCAB O=C(C[C@@H]1CNCc2ccnn21)NCC1CCOCC1 247855363 KIZHEJYENWUYLO-CYBMUJFWSA-N 278.356 0.460 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)c2ncoc2C)[C@H]1O 257337102 YRJBTVXPURMDCE-FXPVBKGRSA-N 254.286 0.593 0 40 CCAB CN(Cc1ccccc1Cl)[C@H]1CS(=O)(=O)C[C@H]1O 250247463 UKVDFIWLZCWQAA-NWDGAFQWSA-N 289.784 0.930 0 40 CCAB COc1cccc(C(=O)N2[C@H](CN)CC[C@@H]2CC(N)=O)c1 257338385 YXDFNCCBWJXBFL-NEPJUHHUSA-N 291.351 0.503 0 40 CCAB Cc1cnn(CC(=O)N2CC[C@@H](c3ccn[nH]3)C2)c1 257252546 JVEAALRFODKAPJ-LLVKDONJSA-N 259.313 0.931 0 40 CCAB Cc1ccccc1OCCNC(=O)[C@@H]1CNCCN1C 257269847 MRQMIEXOLLMZRP-ZDUSSCGKSA-N 277.368 0.394 0 40 CCAB CC(=O)c1ccc(N2CCC(S(N)(=O)=O)CC2)nc1 678397881 ZEHJSSHZHRYEMW-UHFFFAOYSA-N 283.353 0.542 0 40 CCAB CN(C)CCNC(=O)c1c(N)cnn1CC(F)F 685936239 MIJLXASMRHWBNX-UHFFFAOYSA-N 261.276 0.022 0 40 CCAB CSc1nc(C)cc(N2CC(N3CCNC(=O)C3)C2)n1 1165114372 GZCATYPFEGWKBG-UHFFFAOYSA-N 293.396 0.127 0 40 CCAB CCN(CCS(=O)(=O)c1ccccc1)CC(=O)N(C)C 51768764 KWYGBISCEXOILU-UHFFFAOYSA-N 298.408 0.870 0 40 CCAB CN(C)C(=O)N1CCN(c2cnn(C)c(=O)c2Cl)CC1 40091218 HAGPDCCCCDYWHW-UHFFFAOYSA-N 299.762 0.237 0 40 CCAB CN(CC(C)(CO)CO)C(=O)c1cn(C)nc1C(C)(C)C 96004021 FXWWHSNCULQUQR-UHFFFAOYSA-N 297.399 0.781 0 40 CCAB COc1cccc(C(=O)NC[C@@]2(O)CCOC2)c1OC 229687123 RXWCSJCEJCANJT-AWEZNQCLSA-N 281.308 0.585 0 40 CCAB CS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@@H]21 1565550406 CAPKCWLLAUYFRC-MNOVXSKESA-N 283.353 0.121 0 40 CCAB CNCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100474469 NJVYQYYEKSTKQB-QWRGUYRKSA-N 261.325 0.013 0 40 CCAB COC(=O)CCNC(=O)c1cc(F)ccc1-n1cnnn1 20719730 YBPSNRFTVSAPNE-UHFFFAOYSA-N 293.258 0.094 0 40 CCAB C[C@@H]1CN([C@H](C)C(=O)NC(=O)NC2CC2)CCO1 105133246 DBHCSKNRNVKDFY-RKDXNWHRSA-N 255.318 0.084 0 40 CCAB CCc1nc(CN2CCC[C@@H](CS(N)(=O)=O)C2)no1 79311451 BNGZLZHPUCMXQL-SECBINFHSA-N 288.373 0.133 0 40 CCAB O=C1CCCN1C[C@@H](O)CS(=O)(=O)Cc1ccccc1 1391320 OCWRGULQACIHSH-CYBMUJFWSA-N 297.376 0.585 0 40 CCAB CN(C)[C@@H](CNC(=O)CN1CCCCCC1=O)C1CC1 55719504 WWGDMFXGXGABKA-ZDUSSCGKSA-N 281.400 0.845 0 40 CCAB CCOC(=O)[C@@H]1C[C@@H](C(=O)OCC)[C@@](C)(O)CC1=O 4729808 MFZCOZQVWJIXPD-ZDMBXUJBSA-N 272.297 0.459 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1 44891094 NBDPGIQLVHTYQP-ZDUSSCGKSA-N 294.376 0.941 0 40 CCAB Cc1cc2n(n1)C[C@@H](CN[C@@H]1CCS(=O)(=O)C1)CN2 58298025 SOLIHLRKQAMULD-WDEREUQCSA-N 284.385 0.010 0 40 CCAB C[C@@H](C(=O)N1CCN(Cc2ccco2)CC1)n1cncn1 44908892 YIABUMGEYQWNDL-LBPRGKRZSA-N 289.339 0.777 0 40 CCAB CN(C)C(=O)[C@H]1CCC[C@@]12CCN(S(C)(=O)=O)C2 108536590 WDTZBWGEAZOYQA-PWSUYJOCSA-N 274.386 0.526 0 40 CCAB C[C@@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOCC1 58407279 QXFVIFXRZUJGBD-LLVKDONJSA-N 294.326 0.732 0 40 CCAB CC(=O)N[C@H](C(=O)NCc1cccc(C(N)=O)c1)C(C)C 29142223 LOQWYGQGASCJNN-ZDUSSCGKSA-N 291.351 0.562 0 40 CCAB Cc1c(Cl)c(C(=O)NN2CCOCC2)nn1C 2776623 QLKFWBBUVIMFDQ-UHFFFAOYSA-N 258.709 0.359 0 40 CCAB C[C@@]1(C(=O)NN2CCOCC2)CC1(Cl)Cl 2872837 MQNYTUDOBVAUPT-QMMMGPOBSA-N 253.129 0.934 0 40 CCAB O=C(CN1CSCC1=O)NC1(C(=O)O)CCCC1 37419636 MSSBBIOPYVDEQE-UHFFFAOYSA-N 272.326 0.033 0 40 CCAB O=C(c1c[nH]c(=O)[nH]c1=O)N1CCc2ccccc2C1 3393389 PQTYKGFEQVTQHM-UHFFFAOYSA-N 271.276 0.262 0 40 CCAB CCn1cc(C(=O)N2CCC[C@@H](n3cncn3)C2)cn1 72284778 RJAGRYUBHZHSSG-GFCCVEGCSA-N 274.328 0.972 0 40 CCAB CCC[C@]1(C)NC(=O)N(CC(=O)NC2CC2)C1=O 48834880 NOPNMPPVCVKYEJ-LBPRGKRZSA-N 253.302 0.376 0 40 CCAB NC(=O)NC(=O)CCn1nnc(-c2ccc(Cl)cc2)n1 49422688 XMAUNFHBWFEVMG-UHFFFAOYSA-N 294.702 0.579 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)N[C@H](C)Cn2ccnc2)C1 65452712 TZKDWBKLCBLOBB-YPMHNXCESA-N 293.371 0.582 0 40 CCAB CC(C)C(=O)NC(=O)COC(=O)c1ccc(CO)cc1 6653375 GZVVKEWDLCMUTQ-UHFFFAOYSA-N 279.292 0.635 0 40 CCAB COc1cc(/C=C(\C#N)C(N)=O)ccc1OCC(=O)O 23718426 LIUCKJSJWXDIKQ-RUDMXATFSA-N 276.248 0.551 0 40 CCAB C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(N)=O 7682467 SZCWCGVOIITJQA-ZCFIWIBFSA-N 265.298 0.334 0 40 CCAB CCO[C@H](C)C(=O)N1CCN(C[C@H](O)CC)CC1 71881032 XWEFAFOMZHHLQD-VXGBXAGGSA-N 258.362 0.327 0 40 CCAB O=C(Nc1ccc2c(c1)CCO2)N[C@H]1CCS(=O)(=O)C1 71905354 STERWAUTLMZYFN-NSHDSACASA-N 296.348 0.930 0 40 CCAB CCCOCC(=O)N1CCN(C[C@@H](O)CC)CC1 70040821 RVWSGNGQLBBWAN-LBPRGKRZSA-N 258.362 0.328 0 40 CCAB Cc1cccc(C)c1-n1nnnc1SCC(N)=O 8390123 BBJAQUZVEZWOJZ-UHFFFAOYSA-N 263.326 0.857 0 40 CCAB Cc1cccc(OCC(=O)N2CCOC[C@H]2C(=O)O)c1 88374875 DNKPEGSQBVGEQO-LBPRGKRZSA-N 279.292 0.686 0 40 CCAB COC(=O)CN1CCNC(=O)C[C@@H]1c1ccccc1 89400920 YJWQOCPWFNDIOT-GFCCVEGCSA-N 262.309 0.723 0 40 CCAB O=C1CC[C@@H](NC(=O)CCOc2ccc(F)cc2)C(=O)N1 89753920 GDOFLPSXPQUNGR-LLVKDONJSA-N 294.282 0.516 0 40 CCAB Cn1nccc1COC(=O)CN1C(=O)c2ccccc2C1=O 89741133 CRVKPDVLMZCPNT-UHFFFAOYSA-N 299.286 0.760 0 40 CCAB CCNC(=O)NC(=O)CN(C)[C@@H]1C[C@@](C)(OC)C1(C)C 76152423 YPUUVQHSAWHPFF-QMTHXVAHSA-N 285.388 0.968 0 40 CCAB COc1ccnc(N2CCN(Cc3noc(C)n3)CC2)n1 64248376 OSZLKHOVPXIRNG-UHFFFAOYSA-N 290.327 0.499 0 40 CCAB CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O 36378009 VVSWDMJYIDBTMV-OKDXSUHISA-N 282.292 0.194 0 40 CCAB COC(=O)c1cc(-n2cnnc2)c(C)c(-n2cnnc2)c1 70461772 CRSAQQTZJKBOHM-UHFFFAOYSA-N 284.279 0.943 0 40 CCAB CCOC(=O)C(F)(F)S(=O)(=O)c1ncccn1 217578061 RGZQYHQYHOLOLR-UHFFFAOYSA-N 266.225 0.406 0 40 CCAB CC(=O)N(CC1CCN(C(=O)CN)CC1)C(C)C 79417383 VXDUAQJCYGDELT-UHFFFAOYSA-N 255.362 0.441 0 40 CCAB C[C@H]1COCCN1CCCN1C(=O)NC(C)(C)C1=O 48572862 VUFFSRITJRROCW-JTQLQIEISA-N 269.345 0.428 0 40 CCAB CNC(=O)[C@@H]1CCCN1Cc1nc(C(C)C)no1 48922051 WVKQDUODDFCJCJ-VIFPVBQESA-N 252.318 0.903 0 40 CCAB CC(C)CN1CC[C@H](C(=O)N2CCNC(=O)[C@H]2C)C1 89919857 QRRHDYBAQNQLGN-NEPJUHHUSA-N 267.373 0.311 0 40 CCAB CNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 224338729 VKUJJJGAVKJQSY-JTQLQIEISA-N 256.327 0.365 0 40 CCAB CN1CCC[C@@H](C(=O)NCCCn2ccnc2)C1 81223292 KWCFINWZDNNTQR-GFCCVEGCSA-N 250.346 0.731 0 40 CCAB Cc1cc(CC(=O)N2[C@@H](C)CN(C)C[C@H]2C)n[nH]1 95440469 HGKUBQLIVHRHHM-PHIMTYICSA-N 250.346 0.812 0 40 CCAB Cc1cccc(CN2C(=O)N[C@@]3(CCNC3)C2=O)c1 98212706 KDJQRENZBXAJRY-CQSZACIVSA-N 259.309 0.779 0 40 CCAB CC(C)OCc1ncn2c1CN(C(=O)CCO)CCC2 96085072 XSVPIFXUPSYWCT-UHFFFAOYSA-N 281.356 0.923 0 40 CCAB c1cc(CN2CCn3c(Cn4cncn4)cnc3C2)ccn1 96061919 OKSKTIURJPPSMW-UHFFFAOYSA-N 295.350 0.934 0 40 CCAB CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96055859 JKMAVPUUKDWJRP-WDEREUQCSA-N 282.369 0.479 0 40 CCAB CNC(=O)[C@@H]1CN(CCC(F)(F)F)CCN(C(C)=O)C1 257276212 NSUZJJZFCZGRLX-SNVBAGLBSA-N 295.305 0.465 0 40 CCAB CCO[C@H]1CO[C@]2(CCCN(C(=O)c3ncn(C)n3)C2)C1 585102679 FUUPNMFSKHVXQW-BXUZGUMPSA-N 294.355 0.615 0 40 CCAB C[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)[C@@H]1CN 70177432 IUKQBMWWIDSNML-GXSJLCMTSA-N 272.374 0.168 0 40 CCAB C[C@H]1C[C@@H]2[C@@H](CC(=O)N2C2CC2)[C@@H]1CNS(C)(=O)=O 1775964116 SIQRVBZIPVQOJP-OHBODLIOSA-N 286.397 0.571 0 40 CCAB biogenic,in-vitro Cc1cc(OC[C@@H]2CCCN(CC(N)=O)C2)ccn1 1776000474 HMUYFKZMYVDMFQ-GFCCVEGCSA-N 263.341 0.966 0 40 CCAB Cc1ccccc1CNCCS(=O)(=O)N1CCOCC1 78553507 ORAPFYKGXMOCJU-UHFFFAOYSA-N 298.408 0.747 0 40 CCAB COC(=O)[C@@H](C)N1CCN(Cc2nc(C)no2)CC1 96415689 LIQPSRSVLHKYAC-SECBINFHSA-N 268.317 0.057 0 40 CCAB CCN1OC2(CCN(Cc3cncn3C)CC2)CC1=O 1549160669 ANLVQZSFFRWVQC-UHFFFAOYSA-N 278.356 0.939 0 40 CCAB NC(=O)CN1CCC(Oc2ncc(Cl)cn2)CC1 1888834619 YFXWHGYHMDOYMW-UHFFFAOYSA-N 270.720 0.459 0 40 CCAB CC1(C)O[C]2C(O)=C(C(=O)N3CCOCC3)O[C@H]2O1 1560405450 ZNMHNFQALKBLSM-NSHDSACASA-N 270.261 0.286 0 40 CCAB O=C(N[C@@H]1C[C@H](O)[C@@H](CO)C1)c1cc(C2CC2)on1 107287374 XPYBWRFAKBMCBI-YWVKMMECSA-N 266.297 0.414 0 40 CCAB CC(C)c1noc(CN2CC[C@](F)(C(N)=O)C2)n1 1849641855 OGDQCCMYXSUSSR-LLVKDONJSA-N 256.281 0.592 0 40 CCAB C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCCCCC1 25408358 GCZKGUYTRVPUHI-QWHCGFSZSA-N 281.400 0.975 0 40 CCAB CN(C)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1F 8516595 JCCDFHJKBDPRBM-UHFFFAOYSA-N 294.735 0.846 0 40 CCAB CCNC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 7701969 YCUMWXCVXJAMQL-AOOOYVTPSA-N 250.298 0.464 0 40 CCAB CCNCc1cc(OC)c(OCC(N)=O)c(OC)c1 27394430 TYWKFDOUAIIOJY-UHFFFAOYSA-N 268.313 0.677 0 40 CCAB C[C@@H](O)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)O 910904947 KZYLWGZBULWLNV-GMSGAONNSA-N 255.245 0.318 0 40 CCAB CCN1CC[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565545551 JYXGKJYOTSEINK-FHUSYTEZSA-N 278.352 0.206 0 40 CCAB O=C(Cn1cccn1)NC[C@H]1C(=O)Nc2ccc(F)cc21 20449146 CUMZQOBJKHQXIV-LLVKDONJSA-N 288.282 0.874 0 40 CCAB CC1CCN(S(=O)(=O)N[C@H]2CCCCNC2=O)CC1 40527146 AIKNUGCCFBZHJH-NSHDSACASA-N 289.401 0.221 0 40 CCAB O=C([C@@H]1CCCN1C1CCOCC1)N1CCNCC1 40508176 JADKYEWIWINCLD-ZDUSSCGKSA-N 267.373 0.062 0 40 CCAB Cn1cc(C[C@H]2CC(=O)N(CC(C)(C)O)C2=O)cn1 101379858 LQZHYTIFXZVTAL-JTQLQIEISA-N 265.313 0.109 0 40 CCAB CNS(=O)(=O)c1ccc(Nc2n[nH]c(N)n2)cc1 51943965 JYCKHYNBSJGZPT-UHFFFAOYSA-N 268.302 0.039 0 40 CCAB O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NC1CC1 424167 AUQPDRQHLSDLBE-UHFFFAOYSA-N 273.292 0.359 0 40 CCAB CC(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1 2456534 IICPRQBYFUNFIR-UHFFFAOYSA-N 276.292 0.689 0 40 CCAB C[C@H](NC(N)=O)C(=O)Nc1ccc(N2CCCC2)nc1 44895461 JZHSOPYEYQPYDU-VIFPVBQESA-N 277.328 0.677 0 40 CCAB CC(=O)c1c[nH]c(C(=O)NC2CCN(C(C)=O)CC2)c1 44873377 ASUZXMPTNYPTAG-UHFFFAOYSA-N 277.324 0.958 0 40 CCAB COc1ccc(NC(=O)C(=O)N[C@H](C)CCO)cc1 9235055 HDUBVMFQGNWBRY-SECBINFHSA-N 266.297 0.521 0 40 CCAB COc1ccc(OC)c(NC(=O)C(=O)NCCN(C)C)c1 9855407 LMFZIHNPBKOWFG-UHFFFAOYSA-N 295.339 0.320 0 40 CCAB O=S1(=O)C[C@H]2CN(Cc3ccccc3)C[C@@H](C1)[C@H]2O 100558567 WGQNFAJGOPSXRT-WDNDVIMCSA-N 281.377 0.524 0 40 CCAB Nc1cc(=O)[nH]c(SCC(=O)Nc2cccnc2)n1 54363697 AZXQPHLLMRSLEM-UHFFFAOYSA-N 277.309 0.478 0 40 CCAB CC1(C)C(=O)N(CC(=O)NCCCO)c2ccccc21 57355619 PJSHAGLMIUVZRV-UHFFFAOYSA-N 276.336 0.809 0 40 CCAB O=C1CC[C@H](C(=O)NCCc2ccc3c(c2)OCO3)CN1 48015482 YOZCMQNPVQLFHB-NSHDSACASA-N 290.319 0.600 0 40 CCAB CC(C)=CC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29206527 RWUBOINNLVYYIP-JTQLQIEISA-N 260.359 0.493 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)Cc2ccsc2)[C@@H]2CCO[C@H]12 108525379 IMSPBIPRUHJEQK-DMDPSCGWSA-N 294.376 0.653 0 40 CCAB O=C(Nc1cn[nH]c1)N[C@@H]1CCCN(c2ncccn2)C1 47101449 AONKRQYLQLYHBU-SNVBAGLBSA-N 287.327 0.990 0 40 CCAB CNC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 37536787 MBMZNQVQOUBAQZ-UHFFFAOYSA-N 272.374 0.399 0 40 CCAB COC(=O)c1cc(NCC(=O)N2CCNC2=O)ccc1F 12945749 YASHOVFFSHXPRU-UHFFFAOYSA-N 295.270 0.576 0 40 CCAB CN(C)C(=O)CN(C)S(=O)(=O)c1cccc(F)c1 9366263 HTEWIPWLDHSYLC-UHFFFAOYSA-N 274.317 0.534 0 40 CCAB C[C@]1(NC(=O)c2ccccc2C(=O)O)CCS(=O)(=O)C1 5024833 OHLHTXRNPUEPCX-ZDUSSCGKSA-N 297.332 0.692 0 40 CCAB COCc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1 5254223 DAYONCGWZUXQAT-UHFFFAOYSA-N 292.291 0.542 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)COCC(F)(F)F)CC1 71880989 TYOMNKGQUMTYQN-SNVBAGLBSA-N 298.305 0.480 0 40 CCAB CCn1ccnc(N(C)CC(=O)NC(C)(C)C)c1=O 90999190 JWPDRAKRBGZVEA-UHFFFAOYSA-N 266.345 0.614 0 40 CCAB CN1CCN(c2ccc(S(N)(=O)=O)cc2F)CC1 69161128 FYFWJEYPSSEIEB-UHFFFAOYSA-N 273.333 0.225 0 40 CCAB CCc1nnc(CN2CCN(C(=O)C3CC3)CC2)o1 73404944 OLQFZWULAZXANM-UHFFFAOYSA-N 264.329 0.686 0 40 CCAB CCS(=O)(=O)CCNC(=O)N1C[C@H](C)O[C@H](C)C1 69693510 ODDOSLGEAHCWNG-AOOOYVTPSA-N 278.374 0.240 0 40 CCAB CC(C)[C@@H](NCc1ccc(CO)o1)C(=O)N1CCOCC1 84053504 CKIUHCVKABXRQI-CQSZACIVSA-N 296.367 0.745 0 40 CCAB OC[C@H]1CCCN1c1cc(N2CCCOCC2)ncn1 72276205 UVTJPAPPPHQPMT-GFCCVEGCSA-N 278.356 0.664 0 40 CCAB CNC(=O)CN1CCN(C(=O)Nc2ccc(C)cc2)CC1 72272884 BUCIBTDUNRQGKG-UHFFFAOYSA-N 290.367 0.891 0 40 CCAB CCC[C@](C)(CO)NC(=O)NCc1nncn1CC 72312636 FUSNMUHABMPNLE-GFCCVEGCSA-N 269.349 0.648 0 40 CCAB Cc1nsc(N2CCN([C@@H](C)C(=O)O)CC2)n1 87632114 MALWZRCLKLNBIS-ZETCQYMHSA-N 256.331 0.442 0 40 CCAB O=C(COc1ccc(N2CCCC2=O)cc1)NCCCO 84405179 BLQOUJNGZCXCEW-UHFFFAOYSA-N 292.335 0.691 0 40 CCAB CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O 31161457 VCSXCHXOFPVNGS-TVMMDAIPSA-N 282.336 0.379 0 40 CCAB biogenic,in-vitro CN(C)C(=O)c1cccc(C2CCN(CC(N)=O)CC2)n1 72355804 AJUKEJQLVANUMA-UHFFFAOYSA-N 290.367 0.448 0 40 CCAB C1CCN(c2nc(N3CCOCC3)nc3n[nH]nc23)CC1 70644122 UOJBVSDSCILWQD-UHFFFAOYSA-N 289.343 0.575 0 40 CCAB O=C(Cn1cnnn1)N1CCSC2(CCCCC2)C1 79631900 YSXZLBICOMEOSM-UHFFFAOYSA-N 281.385 0.951 0 40 CCAB COc1ncccc1NC(=O)C(=O)NCc1ccncc1 44891196 GBAZKTPJBTUSFM-UHFFFAOYSA-N 286.291 0.740 0 40 CCAB COC[C@@H](O)CN(C)C[C@@H](O)c1ccc(F)cc1F 195530856 SAFQJGCMSSDLMR-GXFFZTMASA-N 275.295 0.937 0 40 CCAB COc1c[nH]c(CO)c(I)c1=O 40564603 ZJIVDRRESXHINO-UHFFFAOYSA-N 281.049 0.480 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(C(=O)N(C)C)CC2 96087601 QHZXJRGXWBDXLJ-VIFPVBQESA-N 255.318 0.038 0 40 CCAB C[S@](=O)c1nncn1CC(=O)c1ccc2c(c1)CCO2 96447768 SNMIWENZNRVZQF-HXUWFJFHSA-N 291.332 0.833 0 40 CCAB Oc1cc(C[C@H]2COCCN(c3cnccn3)C2)ncn1 257302555 SDJCLIPHRQSPLB-LLVKDONJSA-N 287.323 0.668 0 40 CCAB CCOC(=O)[C@H](C)N1CCN(CC(=O)N2CCCC2)CC1 65208889 OZXJMHISQPTSHJ-ZDUSSCGKSA-N 297.399 0.178 0 40 CCAB CCc1cc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)on1 257254408 KCXZQMQQXPLDFT-WDEREUQCSA-N 293.323 0.309 0 40 CCAB O=C1CO[C@H]2CN(CCCOc3ccccc3F)C[C@@H]2N1 257306257 STLXVKHHKRJCDR-JSGCOSHPSA-N 294.326 0.794 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H]2[C@@H](Cn3cccn3)CC[C@H]21 253490475 IVDSREPZQQNFEC-JHJVBQTASA-N 299.396 0.712 0 40 CCAB O=C(O)Cn1nccc1N1C(=O)c2ccccc2C1=O 616581083 NXRDDVAYMLWGNU-UHFFFAOYSA-N 271.232 0.768 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(Cc2nccn2C)C1 585277431 WNPPSNICMYEAPT-AWEZNQCLSA-N 280.372 0.273 0 40 CCAB Cc1cc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)n(C)n1 78788604 RZXCUCPFIGQZHG-TZMCWYRMSA-N 292.383 0.400 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@H]2CCCCNC2=O)n1 40521875 DKUXBOFEQLWJCR-NSHDSACASA-N 264.329 0.285 0 40 CCAB CC(=O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 5631706 LFKKJXAGOCXNEY-LLVKDONJSA-N 265.265 0.483 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1ccc(F)cc1F 5184076 DVSPVVIYQAODOX-UHFFFAOYSA-N 285.294 0.971 0 40 CCAB Cn1cc(C(=O)O)c(C(=O)N2CCN3CCC[C@@H]3C2)n1 12358011 MYMZKIQJJGISAV-SECBINFHSA-N 278.312 0.039 0 40 CCAB CC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2CC(=O)O 13626120 WQFRECUHPNAYCY-UHFFFAOYSA-N 296.304 0.357 0 40 CCAB COCCNC(=O)c1cnc(-c2ccccc2)[nH]c1=O 19937183 MIEOHPQXHUCXHT-UHFFFAOYSA-N 273.292 0.813 0 40 CCAB Cn1c(Cl)c(C(=O)c2ccccc2)c(=O)n(C)c1=O 158144 UERWFHMCHQGBAE-UHFFFAOYSA-N 278.695 0.968 0 40 CCAB Cc1nc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)no1 1889108529 GKMZZQAHZCFJIX-LLVKDONJSA-N 280.328 0.201 0 40 CCAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCOCC1 41058 NFCMBDFYRZWKGS-UHFFFAOYSA-N 299.348 0.869 0 40 CCAB CCN(CC)C(=O)CN(C)C(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N 101170225 WCNKRMGSJMWKSZ-IMIFBBOLSA-N 281.400 0.687 0 40 CCAB CN1CCO[C@@H]2CN(C(=O)c3cc(F)ncc3F)C[C@@H]2C1 1614932849 MNCHOYKLYHUJPX-JOYOIKCWSA-N 297.305 0.762 0 40 CCAB Cc1cc(-c2nnc(NC(=O)c3ccn(C)n3)o2)n(C)n1 13667657 TXMWIZVLJTVGSZ-UHFFFAOYSA-N 287.283 0.764 0 40 CCAB O=C(NC[C@H](O)c1ccc2c(c1)OCCO2)c1ccno1 244975062 IAGSNEODICZJME-JTQLQIEISA-N 290.275 0.909 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCC(C(N)=O)CC2)on1 22000230 NWYISIGTAPCNJX-SECBINFHSA-N 280.328 0.507 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c1ncn2C[C@H](O)c1ccccc1 518118 LVASKFBKJUHEQF-JTQLQIEISA-N 286.291 0.157 0 40 CCAB O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC1CC1 424177 UHXPGELPWLODNJ-UHFFFAOYSA-N 287.319 0.749 0 40 CCAB CN1CC[C@@H](NC(=O)c2ccc(OCC3CC3)nc2)C1=O 78844860 ZOMMVFMIEWJFFQ-GFCCVEGCSA-N 289.335 0.831 0 40 CCAB COCCNC(=O)C(=O)N[C@H](C)c1ccc(OC)cc1 4122230 AKFNYFAJTPBJNW-SNVBAGLBSA-N 280.324 0.635 0 40 CCAB CN(C)S(=O)(=O)c1ccc(N2CCNCC2)cc1 4923160 GGCBAJNALZWVKD-UHFFFAOYSA-N 269.370 0.347 0 40 CCAB Cc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)o1 44777359 MMIDUSDGDPTIQF-UHFFFAOYSA-N 286.353 0.742 0 40 CCAB COCc1ccccc1CNC(=O)[C@H]1COCCN1 88370071 ITACFJYCOMSJIC-CYBMUJFWSA-N 264.325 0.438 0 40 CCAB C[C@@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)CCO1 11148538 STKQLZWRQKAPRP-SNVBAGLBSA-N 288.303 0.530 0 40 CCAB C[C@H](NC(N)=O)C(=O)NCc1cnn(-c2ccccc2)c1 11562338 ZRQLUWMAUQZLPZ-JTQLQIEISA-N 287.323 0.545 0 40 CCAB Cc1nnc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)s1 100525664 NQNCLYCHYSUUSL-HSNKUXOKSA-N 281.293 0.439 0 40 CCAB COc1cc(C)ccc1CNC(=O)[C@@H]1CN(C)CCO1 89623530 QMPVTJUKAFOQSN-AWEZNQCLSA-N 278.352 0.950 0 40 CCAB CC1CCN(CCNC(=O)c2ccc(O)nn2)CC1 46956372 UAXPQIHAWSWVJX-UHFFFAOYSA-N 264.329 0.644 0 40 CCAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]3CNC[C@@]3(C1)O2 100132233 JKEWRXWYSXKVEV-BREBYQMCSA-N 254.330 0.984 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCNC1 62114583 VJFIOEBIKCCRNI-YPMHNXCESA-N 273.336 0.035 0 40 CCAB C[C@]12CC[C@H]3[C@](N4CCOCC4)(CO[C@@]31C)C2=O 100983537 RHQKAXSYPKRZNG-RUZUBIRVSA-N 251.326 0.845 0 40 CCAB CC(C)CN1CCO[C@@H](CNC(=O)NCc2cc[nH]n2)C1 48331400 FIYLDLSVJDJBPF-ZDUSSCGKSA-N 295.387 0.566 0 40 CCAB Cc1cc(C)n(C[C@@H](C)CNC(=O)[C@@H]2CC(=O)N(C)C2)n1 48410130 YIBOYMTYGPNUGQ-GXFFZTMASA-N 292.383 0.731 0 40 CCAB O=C(NCCNC(=O)C(F)(F)F)c1ccncc1 3656415 JXDZCUSWBKIOCI-UHFFFAOYSA-N 261.203 0.490 0 40 CCAB COC(=O)[C@@]1(C)CCN(C(=O)CNCC(F)(F)F)C1 84673494 HPXKFIPDYDOYKH-JTQLQIEISA-N 282.262 0.550 0 40 CCAB CN1CCC(NC(=S)NC[C@H]2CCCO2)CC1 13325946 CAAOWWVDFONLQN-LLVKDONJSA-N 257.403 0.724 0 40 CCAB Cc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)NC(N)=O)cc1 49387614 AZSQZZMSMFAXIL-GHMZBOCLSA-N 279.340 0.935 0 40 CCAB O=C(NC[C@@H]1CCCO1)c1cc2c([nH]c1=O)CCC2 49551425 WSSLSPBAYBAOCR-JTQLQIEISA-N 262.309 0.772 0 40 CCAB CCNC(=O)NC(=O)COc1ccccc1C(N)=O 4341289 XBRWZJGUWLEXGP-UHFFFAOYSA-N 265.269 0.010 0 40 CCAB C[C@@H](NC(=O)Nc1cnn(CC(N)=O)c1)c1ccncc1 65517626 PJEFDIQCPHZOHC-SECBINFHSA-N 288.311 0.646 0 40 CCAB C[C@@H](Cn1cccn1)OC(=O)c1ccc(=O)n(C)c1 83795692 NWTQCYLASLNYFY-JTQLQIEISA-N 261.281 0.827 0 40 CCAB C[C@@H](Cn1cncn1)NS(=O)(=O)N(C)[C@@H](C)C1CC1 66579575 JQFPTNZOCKSQBM-UWVGGRQHSA-N 287.389 0.231 0 40 CCAB CN1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2 4854658 KNTHBWSRBJWHID-NSHDSACASA-N 261.256 0.906 0 40 CCAB COc1ccc(CNC(=O)CCNC(C)=O)cc1OC 6905332 UNCPVUUOMGSODB-UHFFFAOYSA-N 280.324 0.846 0 40 CCAB CNC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F 8168508 SSDGPEONEGENGP-UHFFFAOYSA-N 282.243 0.128 0 40 CCAB CC[C@@H]1CO[C@@H](C)CN1C(=O)C(=O)Nc1cc(C)on1 96998659 MAPXIEUENLUIKL-VHSXEESVSA-N 281.312 0.947 0 40 CCAB CCCCCNC(=O)NC[C@](C)(O)CN1CCOCC1 72302916 CGEIHHUIYYIPPV-AWEZNQCLSA-N 287.404 0.559 0 40 CCAB CNC(=O)c1ccn(Cn2cc(Br)cn2)n1 62701434 QJGANELZNROTLY-UHFFFAOYSA-N 284.117 0.708 0 40 CCAB O=C(O)c1cn(C[C@H](O)c2ccc3c(c2)OCO3)nn1 70459950 YIRFGWPBRTWPDC-VIFPVBQESA-N 277.236 0.439 0 40 CCAB C[C@H](O)CN[C@H](C)c1cccc(S(N)(=O)=O)c1 37257586 ZXFNITULYCAENX-DTWKUNHWSA-N 258.343 0.365 0 40 CCAB O=C([C@H]1COc2ccccc2O1)N1CCC[C@H](O)C1 35106575 XWAYGGBYURUVNR-GXFFZTMASA-N 263.293 0.810 0 40 CCAB CCN(CC)C(=O)c1cn(C2CCNCC2)nn1 71215240 YWZUDYDTPATYKR-UHFFFAOYSA-N 251.334 0.685 0 40 CCAB C[C@H](C(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1)n1cccn1 76374801 POVUFXFWDBTJGU-WOPDTQHZSA-N 299.396 0.916 0 40 CCAB COc1ccccc1[C@H]1CN(S(C)(=O)=O)CCN1C 36132224 HZBQZLSRESGDNW-GFCCVEGCSA-N 284.381 0.943 0 40 CCAB CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@@H](C)N(C)[C@@H]1C 71255576 LAYGCYSGPGGRFL-DBIOUOCHSA-N 285.340 0.637 0 40 CCAB C[C@@H]1OCC[C@H]1S(=O)(=O)NCCc1ccco1 195574605 HNZRQTUCKDJAQI-GXSJLCMTSA-N 259.327 0.919 0 40 CCAB CC(C)Nc1ncc(CN[C@H](C(=O)O)[C@@H](C)O)cn1 225694127 DNHDQYHOPYBCIV-SCZZXKLOSA-N 268.317 0.221 0 40 CCAB O=C1CCSC[C@H](C(=O)NCCc2ccccc2)N1 226754019 MSNDFBAEXGHDSD-GFCCVEGCSA-N 278.377 0.967 0 40 CCAB CCn1ncc2c1[C@H](COC)CN(S(=O)(=O)CC)C2 96060171 CTCXFXJSAMQEKT-NSHDSACASA-N 287.385 0.798 0 40 CCAB COC[C@@H]1CN(C(=O)c2cnccn2)Cc2nccn2C1 96059094 BECNCWUMRVMHSY-NSHDSACASA-N 287.323 0.592 0 40 CCAB C[C@H]1C[C@H](C)CN(C(=O)CNC(=O)c2ccn(C)n2)C1 96192340 RRUNTNIAMBBHRB-QWRGUYRKSA-N 278.356 0.654 0 40 CCAB CN(C[C@@H]1Cc2ccccc2CO1)C(=O)c1c[nH]c(=O)[nH]1 238912447 SHLFCRDCWIJKFD-LBPRGKRZSA-N 287.319 0.917 0 40 CCAB Cn1ccnc1CCNC(=O)[C@H](C1CC1)N1CCCC1 97376445 SYAJNUFHLWANHM-AWEZNQCLSA-N 276.384 0.953 0 40 CCAB Cn1ccnc1C(=O)NCc1cncc2c1CCNC2 96189511 YHZDJAGLLBWRFZ-UHFFFAOYSA-N 271.324 0.391 0 40 CCAB C[C@@]1(O)CCN(CCO)C[C@H]1Oc1ccccc1 257218175 DCDUKLFBQMTEDW-ZIAGYGMSSA-N 251.326 0.883 0 40 CCAB COc1nc(OC)nc(N2CC[C@@H](c3n[nH]cc3C)C2)n1 257321404 WBNFPDMLNGWKJS-SECBINFHSA-N 290.327 0.914 0 40 CCAB CC(=O)NCc1cnc([C@@H]2CCN(c3cnccn3)C2)[nH]1 257304616 SMJRYFBVPCSPDK-LLVKDONJSA-N 286.339 0.830 0 40 CCAB CNc1ncccc1C(=O)N1C[C@H](CC(N)=O)[C@@H](OC)C1 585276697 HIFUBERTUNFVMM-ONGXEEELSA-N 292.339 0.086 0 40 CCAB CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccnc(O)c1 585286012 HEWIWZNSSLYZQL-WZRBSPASSA-N 296.323 0.288 0 40 CCAB CS(=O)(=O)N1C[C@@H]2[C@@H](CCC[C@]2(O)c2cccnc2)C1 72398205 ZRYJHHLUUUBABR-YUTCNCBUSA-N 296.392 0.961 0 40 CCAB Cc1cc(C)c(CNC(=O)N2CCO[C@H](C)C2)c(=O)[nH]1 75117862 WKFVHNQHIOEKEE-LLVKDONJSA-N 279.340 0.922 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)Cn2cncn2)no1 76043138 FVIXCUIIXBILRK-SECBINFHSA-N 262.273 0.333 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)[C@H]1CCN(C)C(=O)C1 42369107 UTMQJOQRKABQFV-MNOVXSKESA-N 264.329 0.256 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2CCC(=O)NC2=O)cc1 89755679 MJOIVILTBDMIHL-LLVKDONJSA-N 276.292 0.295 0 40 CCAB O=C([C@@H]1CN(c2nccs2)CCO1)N1CCCC1 1889095533 VKHXPVNUVBPBPT-JTQLQIEISA-N 267.354 0.971 0 40 CCAB COP(=O)(CCOC(=O)/C=C\C(=O)O)OC 642879783 VXOANOIMDRYNOM-ARJAWSKDSA-N 252.159 0.656 0 40 CCAB O[C@@](Cn1cnnc1)(Cn1cncn1)c1ccc(F)cc1 1569989263 GOCGSZSGBULVLX-ZDUSSCGKSA-N 288.286 0.597 0 40 CCAB N[C@@H](Cc1ccc(N(CCO)CCCl)cc1)C(=O)O 136826625 CPWJECQKVRUIOI-LBPRGKRZSA-N 286.759 0.679 0 40 CCAB in-vitro O=C1CC[C@@H](N2C(=O)[C@H]3C4CCC(CC4)[C@@H]3C2=O)C(=O)N1 5368434 LEPROQKAMGEMHO-JIVCOYSDSA-N 290.319 0.213 0 40 CCAB COC(=O)c1cc2c(ccn2C)n1CC(=O)N(C)C 5000644 RNPFCRRWTYJAJR-UHFFFAOYSA-N 263.297 0.855 0 40 CCAB CC(=O)Oc1ccc(/C=c2\sc3ncnn3c2=O)cc1 12579523 UYQQUCAHDOTULG-WDZFZDKYSA-N 287.300 0.624 0 40 CCAB O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H](O)CO 1601533 CJBXEOMUTIFZMI-ZXCPCRMDSA-N 255.701 0.823 0 40 CCAB Cc1cc(C)n(CCCNC(=O)CN2CSCC2=O)n1 23246175 PVDFBPKGUCWHSQ-UHFFFAOYSA-N 296.396 0.539 0 40 CCAB O=C(O[C@@H]1CCOC1)N1CC(Nc2ncccn2)C1 238873353 NLCKOZZELLTHJP-SNVBAGLBSA-N 264.285 0.498 0 40 CCAB CCOC(=O)[C@@H]1CCCN([C@H](C)C(=O)NC(=O)NC)C1 36424872 JNAGOTPMBOYJTN-NXEZZACHSA-N 285.344 0.106 0 40 CCAB CN1C[C@@]2(CCN(Cc3cccnc3)C2)COCC1=O 2037980968 OYEZANWOEIKZDH-OAHLLOKOSA-N 275.352 0.762 0 40 CCAB CCc1cccc(S(=O)(=O)N2CCO[C@H](C(=O)O)C2)c1 575999081 SSYOLLDANPVYOE-LBPRGKRZSA-N 299.348 0.723 0 40 CCAB O=C(N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@H]2C1)C1(F)CC1 1565550438 DAFAYUUGGDIOGN-AGIUHOORSA-N 298.358 0.579 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC)CN1C(=O)c1snnc1C 217601507 SSINHYFIALYGKB-YUMQZZPRSA-N 285.325 0.249 0 40 CCAB COc1cc(CCN)c(S(=O)(=O)O)cc1OC 20228053 CPBULQRRUWIFMG-UHFFFAOYSA-N 261.299 0.452 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NC[C@H]1CCCO1 100001969 QHISLNKQAONDBW-HGCLJGPKSA-N 265.309 0.805 0 40 CCAB C[C@@H](NC(=S)N1CCO[C@H](C(N)=O)C1)c1ccccc1 50255294 LDFUKCOFNPEUKP-PWSUYJOCSA-N 293.392 0.808 0 40 CCAB CC(C)NC(=O)CN1CCN(c2cnccn2)CC1 40461313 ALVGVDXKIFCYKZ-UHFFFAOYSA-N 263.345 0.123 0 40 CCAB CC(C)N(CCCNC(=O)c1ccccn1)S(C)(=O)=O 40535279 FPWSUJASTOWMGU-UHFFFAOYSA-N 299.396 0.872 0 40 CCAB C[C@H](NC(=O)CN(C)S(C)(=O)=O)c1ccccn1 40505131 BPWRBSIPDFRUHA-VIFPVBQESA-N 271.342 0.150 0 40 CCAB COCCNC(=O)c1nc2ccccc2c(=O)n1C 32102534 OYGWAOPGRUDJLB-UHFFFAOYSA-N 261.281 0.310 0 40 CCAB O=C(NCCCn1cnc2ccccc21)[C@@H]1C[C@H](O)CN1 40809451 KUXZBBCITBOQDO-AAEUAGOBSA-N 288.351 0.265 0 40 CCAB CNC(=O)c1nn(-c2ccc(C)c(C)c2)nc1CO 21783371 IIFKRLVFIYRDGM-UHFFFAOYSA-N 260.297 0.736 0 40 CCAB CNC(=O)c1cccc(N[C@@H](C)C(=O)N2CCOCC2)c1 33040126 UOULHMPBJPCCHJ-NSHDSACASA-N 291.351 0.705 0 40 CCAB C[C@@H]1C[C@@H](N2CCO[C@H](CNc3cccnn3)C2)C(=O)O1 78893859 FFTHIJYKCJBAMJ-IJLUTSLNSA-N 292.339 0.293 0 40 CCAB CCOC(=O)[C@]1(C)CC[C@H](C(C(=O)O)C(=O)O)CC1=O 1620203 JTTWLPOOGLEEKF-WPPNPWJKSA-N 286.280 0.710 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1F 7073702 DVLMWYYFKXYECD-QMMMGPOBSA-N 254.261 0.651 0 40 CCAB CCn1cc(CNCCCN2CCOCC2)cn1 50539481 LPEVHJGATLVJQO-UHFFFAOYSA-N 252.362 0.715 0 40 CCAB CC(=O)c1cccc(OCC(=O)N2CCNC(=O)C2)c1 58004781 CPXKZFCYGNNRPS-UHFFFAOYSA-N 276.292 0.226 0 40 CCAB Cc1nnc(CN(C)CC(=O)NCc2ccco2)o1 44871377 VAVRCNBOTVXXAJ-UHFFFAOYSA-N 264.285 0.719 0 40 CCAB C[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)[C@H](C)CO1 45448632 DJZXKNKXGMNZAQ-BDAKNGLRSA-N 253.302 0.230 0 40 CCAB CN1N=C(C(=O)NCc2cn3ccccc3n2)CCC1=O 28834500 ALQFLGVYOHBGMY-UHFFFAOYSA-N 285.307 0.559 0 40 CCAB CC(C)NC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 46018641 MZICKUJEDKDZRH-LLVKDONJSA-N 261.325 0.955 0 40 CCAB Cc1nc(CCNC(=O)[C@H]2CC(=O)N(C)C2)cs1 46329187 OHKKVRCTPFHLCM-VIFPVBQESA-N 267.354 0.589 0 40 CCAB NC(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1 2651708 IOLRMEMYFRMUQB-SECBINFHSA-N 299.714 0.468 0 40 CCAB O=C1COc2cc(C(=O)N3CCC[C@@H]3C(=O)O)ccc2N1 37435222 WPVCMZRYKQMCOJ-SNVBAGLBSA-N 290.275 0.707 0 40 CCAB CCN(CC)C(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 57525490 ZJTWRLFGPWVUDL-UHFFFAOYSA-N 289.335 0.569 0 40 CCAB CCOc1c(CNCCNCCO)cccc1OC 22075958 CKTHNIGJHCENLN-UHFFFAOYSA-N 268.357 0.765 0 40 CCAB CCS(=O)(=O)N(C)CC(=O)NCCc1ccccc1 175674082 IPBOVQNKINZXOF-UHFFFAOYSA-N 284.381 0.627 0 40 CCAB CCCS(=O)(=O)NCC(=O)Nc1nccs1 48332028 OZNOJZJEHBOLMY-UHFFFAOYSA-N 263.344 0.411 0 40 CCAB O=C(Nc1nc[nH]n1)c1ccc(CN2C(=O)CCC2=O)cc1 12974042 LRVSGVPDJWGTFW-UHFFFAOYSA-N 299.290 0.706 0 40 CCAB O=C(CNS(=O)(=O)c1ccc(F)c(F)c1)NC1CC1 9219193 DZIHWGJHQBLAJU-UHFFFAOYSA-N 290.291 0.522 0 40 CCAB COC(=O)[C@@H]1C(=O)[C@H]2C=C[C@H]1N2C(=O)OC(C)(C)C 309589983 AETVVUBMYLICPO-HLTSFMKQSA-N 267.281 0.902 0 40 CCAB CCn1cnnc1CNC(=O)N1C[C@@H](C)OC[C@H]1C 95455021 AGEJXQWLYQORBW-NXEZZACHSA-N 267.333 0.617 0 40 CCAB CC(C)(C)NC(=O)CSc1nnnn1C[C@@H]1CCCO1 8261399 KRUHRSXGFAAXAM-VIFPVBQESA-N 299.400 0.859 0 40 CCAB CN(C)CCCNC1=NS(=O)(=O)c2ccccc21 9960663 ITTQUMKADFEWQW-UHFFFAOYSA-N 267.354 0.677 0 40 CCAB CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1ncc[nH]1 89948783 TTXSBAYGRVUACE-MNOVXSKESA-N 286.401 0.559 0 40 CCAB C[C@@H]1CN(C)CCN1C(=O)NCCCN1CCCC1=O 89938137 BMAQEKRTEQKVHW-GFCCVEGCSA-N 282.388 0.344 0 40 CCAB CCCNc1ncc(CN[C@H](C(=O)O)[C@H](C)O)cn1 218767211 YSICXIDXQXGFPR-WPRPVWTQSA-N 268.317 0.222 0 40 CCAB CC(C)(CNC(=O)c1ccccn1)N1CCS(=O)CC1 79310578 PTNRLPFVJXBLSR-UHFFFAOYSA-N 295.408 0.654 0 40 CCAB Cn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nn1 41501996 VCZVKERWIMDUCX-UHFFFAOYSA-N 289.314 0.917 0 40 CCAB CNc1ncc(C2=NO[C@](C)(C(=O)OC)C2)cn1 226083410 XHMOOSFNEJBJJZ-NSHDSACASA-N 250.258 0.574 0 40 CCAB O=c1[nH]nc(CN(CCc2ccccc2)[C@@H]2CCOC2)[nH]1 91590625 YRSUUTPVNBJVBV-CYBMUJFWSA-N 288.351 0.932 0 40 CCAB COC(=O)c1sc(N2CCN(C)CC2)nc1N 95215932 CISZGGKARBQRFZ-UHFFFAOYSA-N 256.331 0.264 0 40 CCAB CN1C(=O)[C@]2(C[C@@H]2C(=O)NCCO)c2ccccc21 96243441 SIOALRDYQPAAGH-QMTHXVAHSA-N 260.293 0.029 0 40 CCAB COCC(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CC1CC1 96056559 CDBJTYIBTZBAJJ-VXGBXAGGSA-N 266.341 0.635 0 40 CCAB COC[C@@H]1CN(C(=O)c2cnccn2)Cc2cnn(C)c21 96060035 LRTQDYZMHLFEGB-NSHDSACASA-N 287.323 0.596 0 40 CCAB C[C@H](NC(=O)c1ccc(O)cc1F)[C@H]1CN(C)CCO1 97100811 UQSDRRCCNSAYCN-TVQRCGJNSA-N 282.315 0.980 0 40 CCAB CN(C)Cc1nnc2n1CCN(Cc1cccnc1)C2 96259843 ISJMNBCWYJJVAC-UHFFFAOYSA-N 272.356 0.751 0 40 CCAB CC1(C)C[C@@H](NC[C@H]2CN3CCN2CC3)C(C)(C)O1 90647268 PRVPBCKBCQEKNS-QWHCGFSZSA-N 267.417 0.922 0 40 CCAB CCOC(=O)C(=O)CC1=N[C@H]2CCCC[C@@H]2N(C)C1=O 5410813 GJZKJHCOBJEFLE-ONGXEEELSA-N 280.324 0.733 0 40 CCAB CCN(CC)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O 16642944 PDIMKLGKXZKBPO-UHFFFAOYSA-N 275.308 0.558 0 40 CCAB CC(C)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 19936323 WDRDTLQQWJWHJK-UHFFFAOYSA-N 256.283 0.808 0 40 CCAB O=C1NCCN1C(=O)NC[C@H]1Cc2ccccc2CO1 225786756 BUBNFQJEGCZRHC-GFCCVEGCSA-N 275.308 0.863 0 40 CCAB COc1cccc(NC(=O)C(=O)NCC(OC)OC)c1 4583721 LGVJLIYKHWWQFD-UHFFFAOYSA-N 282.296 0.369 0 40 CCAB Cn1cc(-c2noc(CNC(=O)N3CCOCC3)n2)cn1 575605927 IBTIMQMACBJIIM-UHFFFAOYSA-N 292.299 0.012 0 40 CCAB Cc1cc(C)n(-c2cc(N3CC[C@@H](O)C3)ncn2)n1 1888853761 JVYSYHUWKWVEIX-LLVKDONJSA-N 259.313 0.850 0 40 CCAB O=c1ccn(CCO)c([C@H](O)c2ccccc2)c1O 6894 ZMDGUPJAPMSCIZ-CYBMUJFWSA-N 261.277 0.628 0 40 CCAB O=S(=O)(NCCn1nccn1)c1ccc(F)c(F)c1 238918973 SUOUKBMWBBMIPJ-UHFFFAOYSA-N 288.279 0.535 0 40 CCAB CN1CC[C@@]2(CCCN(C(=O)CC3(O)CCC3)C2)C1=O 1565544337 FELBWNHXPJEBEQ-CQSZACIVSA-N 280.368 0.762 0 40 CCAB CON(C)C(=O)[C@@H]1CC[C@H](C(F)(F)F)NC1=O 30671941 URUAZNKBCWLSEV-PHDIDXHHSA-N 254.208 0.463 0 40 CCAB COc1ccccc1S(=O)(=O)N1CC[C@H](CN)C1 50246945 XMPCMTDMMYYNCT-SNVBAGLBSA-N 270.354 0.665 0 40 CCAB CCS(=O)(=O)NCCNC(=O)c1ccc(C)c(F)c1 31221739 NFFIVJFYNBRXTR-UHFFFAOYSA-N 288.344 0.803 0 40 CCAB Cc1ccc(C(=O)NCCCN(C)S(C)(=O)=O)o1 40515448 UPIBBBUVXCGLOW-UHFFFAOYSA-N 274.342 0.599 0 40 CCAB COC(=O)C[C@H](C)C(=O)N1CC[C@H](N2CC=CC2)C1 101626831 XVYGWNXRARVFJN-RYUDHWBXSA-N 266.341 0.658 0 40 CCAB C[n+]1ccccc1C[C@@H]1[C@H]([N+](=O)[O-])C=Nc2ncnn21 102813816 QSLYTEFJMOEKMB-GHMZBOCLSA-N 273.276 0.248 0 40 CCAB O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1ccccc1O 21961127 PVCOHHPYNDLMAX-VXNVDRBHSA-N 251.238 0.052 0 40 CCAB CN(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C 814698 HEMLNINZFNDXRK-UHFFFAOYSA-N 256.283 0.382 0 40 CCAB CCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@@H]1CC 23749608 VMXSZDVGFFPKSA-SNVBAGLBSA-N 281.356 0.991 0 40 CCAB CCNc1nc(NC#N)nc(SCC(=O)OCC)n1 234998 QOFKBAOGEUDJJQ-UHFFFAOYSA-N 282.329 0.852 0 40 CCAB C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CCN(C)C)C2)C[C@@H](C)O1 106132864 XSWORXHGXMFHND-UPJWGTAASA-N 297.399 0.032 0 40 CCAB CCCn1nc(C(=O)N2C[C@H](C)[C@H](N(C)C)C2)ccc1=O 78895557 YMOUOLAQYZTLKQ-WCQYABFASA-N 292.383 0.675 0 40 CCAB Cc1ccc2ncc(C(=O)Nc3cnn(C)c3)c(=O)n2c1 25309854 QJEFBMITGITNOD-UHFFFAOYSA-N 283.291 0.989 0 40 CCAB Cn1c(=O)c2[nH]c(-c3cccnc3)c(O)c2n(C)c1=O 4623260 IRVPOYSYFUUKBP-UHFFFAOYSA-N 272.264 0.333 0 40 CCAB C[C@@H]1NNC(=O)C1(Br)Br 6480792 MJTVRIRYGHNHKN-REOHCLBHSA-N 257.913 0.495 0 40 CCAB CONC(=O)CSCC(=O)Nc1cc(C)on1 25822055 WZUIEEQECNAKQX-UHFFFAOYSA-N 259.287 0.332 0 40 CCAB Cc1ccc(C(=O)N2CCO[C@@H](C(=O)O)C2)n1C 43700817 SVPUOABAMFYGGP-SNVBAGLBSA-N 252.270 0.259 0 40 CCAB C[C@@H]1CCCN(C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)C1 102367032 MUDIFKFPMJRUPI-IIRVCBMXSA-N 265.309 0.899 0 40 CCAB CNc1nc([C@@H]2CCCNC2)nc2c1CN(C(C)=O)CC2 35605840 BBMGOMWFEJNBPG-LLVKDONJSA-N 289.383 0.890 0 40 CCAB NC(=O)CN1CCC(NC(=O)[C@H]2CC=CCC2)CC1 44896783 KYMCKPYYBVSGIK-NSHDSACASA-N 265.357 0.409 0 40 CCAB O=c1cc2c(nn1CN1CCSCC1)CCC2 58404211 AELMZGCXHKYRCC-UHFFFAOYSA-N 251.355 0.738 0 40 CCAB CNC(=S)Nc1ccc(N2CCOCC2)nc1 55031697 DCUGMXRWSDQEQW-UHFFFAOYSA-N 252.343 0.834 0 40 CCAB CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2cc(C3CC3)on2)C1 36980025 DLZKGIUKRAHKRF-SCZZXKLOSA-N 280.280 0.866 0 40 CCAB O=C(CCn1cncn1)NCCN1CCCCC1 46854073 WFSKBZIJHQRICY-UHFFFAOYSA-N 251.334 0.270 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NCc2ccccc2F)C1 37487549 AYVCWTDSIFDZAY-WDEREUQCSA-N 259.302 0.073 0 40 CCAB Cc1nn(C)c(N)c1[C@](O)(c1nccn1C)C(F)(F)F 3298701 OZGUODMCDGBHNM-JTQLQIEISA-N 289.261 0.842 0 40 CCAB C[C@H](N)C(=O)[C@@H](c1c[nH]c2ccccc12)[C@H](N)C(=O)O 64219402 ALMSBKWBTBKUNZ-QILRFPOHSA-N 275.308 0.580 0 40 CCAB NC(=O)c1c(NC(=O)N2CCNCC2)sc2c1CCC2 13625311 ITZFDDLIVGGUID-UHFFFAOYSA-N 294.380 0.773 0 40 CCAB COc1cc(O)c2c(c1)C1=C[C@@H](O)[C@H](O)C[C@]1(C)OC2=O 6068020 MMHTXEATDNFMMY-HCKVZZMMSA-N 292.287 0.839 0 40 CCAB biogenic CCOc1cc(-c2nnn(CC(=O)O)n2)ccc1OC 4771265 UDSAPVBBVOEZDZ-UHFFFAOYSA-N 278.268 0.832 0 40 CCAB Cc1nc(NC(=O)CCNC(=O)Cc2ccccc2)n[nH]1 71799396 PUULIWMYALIBAC-UHFFFAOYSA-N 287.323 0.801 0 40 CCAB CCNc1nnc(SCC(=O)N2CCNC2=O)s1 9501630 QIJOHZWHLPZFGX-UHFFFAOYSA-N 287.370 0.614 0 40 CCAB O=C(c1ccc[nH]c1=O)N1CCCN(c2cccnn2)CC1 71860334 OKKKMPVFKGFMGM-UHFFFAOYSA-N 299.334 0.517 0 40 CCAB CCCNC(=O)CN1CCN(C(=O)NC2CCCC2)CC1 95469654 LXROJASABCHCGV-UHFFFAOYSA-N 296.415 0.782 0 40 CCAB O=C1CNC(=O)N1C1CCN(C[C@@H]2CCOC2)CC1 348930146 RXRUMPNSBDQOAT-JTQLQIEISA-N 267.329 0.039 0 40 CCAB O=C(COCC1CC1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 72269409 DCKDNIOLDRPWGG-KGLIPLIRSA-N 282.384 0.471 0 40 CCAB CN(C)CCN(C)S(=O)(=O)C[C@@H]1CCCCO1 72313047 RTVFULOXZFKOHW-NSHDSACASA-N 264.391 0.379 0 40 CCAB CCCCNC(=O)N1CCC[C@H]1CS(N)(=O)=O 95942738 KMINJFZDAPPAMF-VIFPVBQESA-N 263.363 0.249 0 40 CCAB COC(=O)C[C@@H]1CN([C@@H](C)C(=O)NC(C)(C)C)CCO1 75104978 JOMBATMACNXCGY-WDEREUQCSA-N 286.372 0.554 0 40 CCAB Cc1csc(CCCNC(=O)[C@@H]2CNC(=O)N2)n1 89705489 RCSMKGVJHMOEBU-QMMMGPOBSA-N 268.342 0.182 0 40 CCAB COc1ccc(CN(C(=O)[C@H](C)N)C2CC2)nn1 79435898 KHXTXPISPJAOPO-QMMMGPOBSA-N 250.302 0.323 0 40 CCAB CN1CCc2[nH]n3c(=O)c4c(nc3c2C1)CCCC4 219780620 JSJLDYYQBVIYLJ-UHFFFAOYSA-N 258.325 0.889 0 40 CCAB O=C(CN1CCn2cnnc2C1)N1CCc2ccccc21 72346437 HBIWUDJVUKWLQT-UHFFFAOYSA-N 283.335 0.683 0 40 CCAB CCOC(=O)c1cnc(CN2CCC(O)CC2)nc1C 72221002 MDCIQHXASFUSHY-UHFFFAOYSA-N 279.340 0.918 0 40 CCAB CC(=O)N1C[C@@H]2CN(C3CCC3)CCN2[C@](C)(CO)C1 514288326 CPDYHZZUVFRQSA-GJZGRUSLSA-N 281.400 0.138 0 40 CCAB biogenic,in-vitro CN(C)CCO[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2COC[C@@H]21 96184995 DRVGDIFCUBWIOC-YUTCNCBUSA-N 293.367 0.432 0 40 CCAB CCN(CC)C[C@@H]1OC[C@H](NC(=O)NC(C)C)[C@H]1O 514289716 ZFTGNBDZXHBCTL-SDDRHHMPSA-N 273.377 0.164 0 40 CCAB biogenic,in-vitro CCCCN(C)C[C@@H]1OC[C@H](NC(=O)NC2CCC2)[C@H]1O 514289431 UDQNKWUWOPIHHO-MELADBBJSA-N 299.415 0.698 0 40 CCAB biogenic,in-vitro O=C1C[C@H]2[C@@H](CCN2C(=O)Cc2ccsc2)N1 96183753 LDZBVVPKJNIIRU-ZJUUUORDSA-N 250.323 0.780 0 40 CCAB CC(=O)NCC(=O)N1CCc2nc(C)nc(C)c2CC1 96254521 YZZWKDFOYRISHL-UHFFFAOYSA-N 276.340 0.157 0 40 CCAB CCS(=O)(=O)N1C[C@H]2CC[C@@H](Nc3cnccn3)[C@H]2C1 257217373 CYRUKNWDFGIEKR-GRYCIOLGSA-N 296.396 0.949 0 40 CCAB CCS(=O)(=O)N1CCN(C(=O)c2ccccc2O)CC1 52152766 UJBNQKCZOYAESZ-UHFFFAOYSA-N 298.364 0.500 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H]1O 257315945 VDKNHFXRKHIHJN-VXGBXAGGSA-N 274.324 0.310 0 40 CCAB CCn1nc(NC(=O)[C@]2(C)CN(C(C)=O)CCO2)cc1C 257291744 QIKZHEWYYPUPAQ-AWEZNQCLSA-N 294.355 0.787 0 40 CCAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)CN)CC1 252586242 OJSHJRFALFBYCL-MGCOHNPYSA-N 271.361 0.897 0 40 CCAB O=C(N[C@H](CO)CN1CCCCC1)c1ccon1 288421941 HHQYKYMCTXQHDD-JTQLQIEISA-N 253.302 0.251 0 40 CCAB CCS(=O)(=O)N1CC2(C[C@H](CO)CN2CC2CC2)C1 585093871 LTUVLWIGLUZMJP-LBPRGKRZSA-N 288.413 0.115 0 40 CCAB Cn1cc(/C=C/C(=O)Nc2ccncc2)c(=O)n(C)c1=O 32726255 ZFAPSQUFIHWMOO-ONEGZZNKSA-N 286.291 0.131 0 40 CCAB O=C(Nc1ccc2[nH]c(=O)oc2c1)c1ccc(O)nn1 74556235 UQTFZRXYBDNYDR-UHFFFAOYSA-N 272.220 0.869 0 40 CCAB C[C@H]1CN(Cc2cc(=O)n3ccccc3n2)C[C@@H]1O 95454168 QXMZIUGDCFQYFD-JQWIXIFHSA-N 259.309 0.507 0 40 CCAB CCOC(=O)/C=C1/C[C@](O)(C(F)(F)F)C(=O)N1 100218138 GANCNNHKJHYFKX-QIUOEGRZSA-N 253.176 0.247 0 40 CCAB CC(C)(C)OC(=O)N1CCN[C@H](CS(C)(=O)=O)C1 642881584 JWYFKBXGPIUSMW-VIFPVBQESA-N 278.374 0.240 0 40 CCAB Cc1nn(C)cc1CN(C)S(=O)(=O)c1cn(C)nc1C 14249947 XXZHBRRNOAQDEV-UHFFFAOYSA-N 297.384 0.591 0 40 CCAB Cc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1 19211675 BFESJBSHENEDQD-UHFFFAOYSA-N 267.354 0.489 0 40 CCAB COC[C@@](C)(CNC(=O)c1c(C)nn(C)c1C)OC 575612347 LUUPEGTVXKPZPJ-CYBMUJFWSA-N 269.345 0.818 0 40 CCAB C[C@@H](C(=O)N1CCOCC1)n1nc2c(cc1=O)CCC2 585150618 YPZXBZMNVDIEHY-JTQLQIEISA-N 277.324 0.152 0 40 CCAB Cc1nsc(N2CC[C@H](N3CCOC3=O)C2)n1 853810268 UPQGFNMDOCJBRE-QMMMGPOBSA-N 254.315 0.877 0 40 CCAB NC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1 8378761 RHITWYRBRHGUHQ-UHFFFAOYSA-N 292.324 0.217 0 40 CCAB c1nc(N2CCO[C@@H](c3cc[nH]n3)C2)c2nc[nH]c2n1 2037844534 WMRHZJQWBPGJQJ-SECBINFHSA-N 271.284 0.654 0 40 CCAB Cc1noc(C[C@H]2C[C@H]3CN(Cc4cn[nH]c4)C[C@H]3O2)n1 1203093458 IOGCTQFPIAXINT-YNEHKIRRSA-N 289.339 0.933 0 40 CCAB CC(C)N1CCO[C@@H]2CN(C(=O)[C@@H]3CCOC3)CC[C@@H]2C1 1565545511 HUHBTHZZDPCHNI-RBSFLKMASA-N 296.411 0.981 0 40 CCAB CCOC(=O)[C@H]1[C@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13 4044949 DNPZPPHKBCNQCS-PDUGZTPLSA-N 279.292 0.078 0 40 CCAB biogenic CC(C)NC(=O)C(=O)NC[C@H](c1ccsc1)N(C)C 8863715 LPXFZWJIZRWLIS-LLVKDONJSA-N 283.397 0.992 0 40 CCAB COC(CNC(=O)C(=O)NCc1ccccc1)OC 9855260 TZNPBWYAZRHCPS-UHFFFAOYSA-N 266.297 0.038 0 40 CCAB C[C@H]1CN(C(=O)CNC(=O)Cc2ccccc2)[C@H](C)CO1 40499034 SZIBGCVJPVBUJC-OLZOCXBDSA-N 290.363 0.981 0 40 CCAB CCN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1 23991107 RQDIUMIKZISWRM-UHFFFAOYSA-N 291.351 0.991 0 40 CCAB O=C(O)C1=CC=C(I)[C@H](O)[C@@H]1O 4262117 OJVUEUHUFZSXFM-RITPCOANSA-N 282.033 0.052 0 40 CCAB NS(=O)(=O)CCCNc1ncnc2ccsc12 44350783 FUWVDFOUNNOXFS-UHFFFAOYSA-N 272.355 0.782 0 40 CCAB CC[C@H](C)NC(=O)CN1CCN(C(=O)[C@H](CC)OC)CC1 58015401 SYDIUUVWFDHXBO-STQMWFEESA-N 299.415 0.470 0 40 CCAB O=C(c1ccc(Cn2ccccc2=O)o1)N1CCOCC1 55381295 FBTKFWNOXYAYGP-UHFFFAOYSA-N 288.303 0.962 0 40 CCAB Cc1cccc(CNC(=O)C(=O)NC[C@@H]2CCCO2)c1 9236536 LHEOGZKENAUMRQ-ZDUSSCGKSA-N 276.336 0.906 0 40 CCAB CN(C)CCCNC(=O)C(=O)NCc1ccc(F)cc1 9911990 QTRODJMXLOBHCL-UHFFFAOYSA-N 281.331 0.510 0 40 CCAB COC(=O)[C@@](O)(NC(=O)c1ccccc1F)C(F)(F)F 2311815 NYPBARIZRPQQCT-JTQLQIEISA-N 295.188 0.979 0 40 CCAB CC(C)[C@@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 100782617 HCIRGBSRLDMWIV-OUAUKWLOSA-N 256.346 0.977 0 40 CCAB O=C([C@@H]1C[C@H](O)CN1)N1CCO[C@H](c2ccccc2)C1 37818373 AYLINWTZZUBALS-IHRRRGAJSA-N 276.336 0.309 0 40 CCAB NC(=O)c1cccc(NC(=O)[C@H]2CCS(=O)(=O)C2)c1 12880942 DTVJJNBCZLUAQA-VIFPVBQESA-N 282.321 0.159 0 40 CCAB CC1(C)O[C@@H]2CO[C@@]3(COC(C)(C)O3)C(=O)[C@@H]2O1 4543503 IVWWFWFVSWOTLP-DNSOKLHBSA-N 258.270 0.585 0 40 CCAB CC[C@H]1CN(Cc2nnnn2C2CC2)CCN1C[C@@H](C)O 72279752 HALMXEZRHVYZOL-NEPJUHHUSA-N 294.403 0.285 0 40 CCAB C[C@H](C(=O)N1CCC[C@H]1Cn1cccn1)S(C)(=O)=O 71866536 SKOQLXFACVFFIR-MNOVXSKESA-N 285.369 0.307 0 40 CCAB CN(CCO)CC(=O)NC[C@H]1CCN(c2ccccc2)C1 71812641 HDYHCSFKWIVBAT-CQSZACIVSA-N 291.395 0.553 0 40 CCAB Cc1nn(C)c(C)c1C(=O)C(=O)NC[C@@H]1CCCO1 69350315 WKDLYZHBVDSXLM-JTQLQIEISA-N 265.313 0.515 0 40 CCAB Cc1nn(CCO)c(C)c1CNCC(=O)NC(C)(C)C 97159954 PDUFABSVGXICPR-UHFFFAOYSA-N 282.388 0.497 0 40 CCAB Cc1cnn([C@H](C)[C@H](C)NCCN2C(=O)CNC2=O)c1 69817445 DEBBNSMUENCXAB-WDEREUQCSA-N 279.344 0.282 0 40 CCAB CCOc1cccc([C@@H](C)NC(=O)[C@H]2CNC(=O)N2)c1 89269899 RJNMWPCHWIMBMH-BXKDBHETSA-N 277.324 0.944 0 40 CCAB CN1CC[C@@H](C(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)C1 75603849 ZEABNPCPMFQIIB-KGLIPLIRSA-N 297.443 0.489 0 40 CCAB COCC(=O)NCCn1c(S)nnc1C1CC1 152397330 SYHQPXMOBFNUOK-UHFFFAOYSA-N 256.331 0.207 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1ccc(F)cc1 38488388 KNKJZQXXTVDXRW-UHFFFAOYSA-N 291.282 0.370 0 40 CCAB CN1C(=O)C[C@@H](C(=O)NCCO)[C@@H]1c1ccc(F)cc1 72242163 SSQVVNIAGCQLPX-YPMHNXCESA-N 280.299 0.454 0 40 CCAB COC(=O)c1cccc([C@H]2CNCCN2C(C)=O)c1 72366062 JHCHNFRABLMJJW-CYBMUJFWSA-N 262.309 0.966 0 40 CCAB COC(=O)[C@@H]1C[C@H](CN)CN1C(=O)OC(C)(C)C 79061873 MZYOLCKXFNORTA-BDAKNGLRSA-N 258.318 0.744 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(CO)C(=O)O 218014576 NSYRSKBNEOYAOD-JFGNBEQYSA-N 270.306 0.260 0 40 CCAB CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CCC(=O)NC2)C1 47721192 LDCWMUYUELDXSQ-QWRGUYRKSA-N 282.340 0.314 0 40 CCAB Cc1cc(-c2noc(CNC(=O)N3CCNC3=O)n2)no1 238978102 ZZCKKPWSSSMKNE-UHFFFAOYSA-N 292.255 0.268 0 40 CCAB CC(C)c1nnc2n1C[C@H](NC(=O)c1cnsn1)CC2 97198169 XWGXXVHPZJHBLZ-MRVPVSSYSA-N 292.368 0.998 0 40 CCAB Cc1nnc([C@]23COC[C@H]2CN(Cc2cnn(C)c2)C3)o1 96110104 WHIBGPPZODCQEA-TZMCWYRMSA-N 289.339 0.512 0 40 CCAB COc1ccc(-c2cc(N)nc(N3CCOCC3)n2)cn1 97572324 PIZWSJJBDSTYSY-UHFFFAOYSA-N 287.323 0.966 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)C(=O)O 242701940 WUCPINORLLIKAH-HOSYDEDBSA-N 287.312 0.508 0 40 CCAB CC(=O)NCc1cc([C@H]2CCCN2CC(=O)O)ccn1 257298152 RKKMSHIBJCTAKU-CYBMUJFWSA-N 277.324 0.939 0 40 CCAB CCn1nc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cc1C 257302059 SBFJTSONJLLRMD-JSGCOSHPSA-N 279.340 0.577 0 40 CCAB Cc1nccnc1N1CCN(c2ccncn2)CC1 1150785565 RLTVJUVRMNEFAN-UHFFFAOYSA-N 256.313 0.902 0 40 CCAB CNc1cc(CC2CCN([C@H]3COC[C@H]3O)CC2)ncn1 257253709 JZZHNZULXVDNJA-UONOGXRCSA-N 292.383 0.533 0 40 CCAB CNC(=O)[C@]1(C)CN(C(=O)Cc2ccc(C)s2)CCO1 257208753 BNMHPPXAOQGSTL-AWEZNQCLSA-N 296.392 0.963 0 40 CCAB NC(=O)[C@H]1CCCCN1C(=O)c1ccnc(-n2cccn2)c1 265794368 MJOFUZNBCATQSK-GFCCVEGCSA-N 299.334 0.747 0 40 CCAB CCOc1ccccc1N1CC[C@H](CN)S1(=O)=O 260786316 WCSRJHOHURGQRT-SNVBAGLBSA-N 270.354 0.953 0 40 CCAB O=c1c(=Cc2ccc3c(c2)OCO3)sc2n1CCN=2 585680343 VUWGBSIKENEPII-UHFFFAOYSA-N 274.301 0.101 0 40 CCAB O=C(NCc1ccc(-n2cncn2)nc1)c1ccc(O)nn1 48278567 MYMDPPXJACCXBT-UHFFFAOYSA-N 297.278 0.088 0 40 CCAB O=C(COc1ccc(F)cc1)N[C@@H]1CCCNC1=O 49498035 DWNQKOXWALQLMH-LLVKDONJSA-N 266.272 0.599 0 40 CCAB O=C1OCCN1CCN1CCC[C@H]1[C@H](O)C(F)(F)F 77174642 KKBMDBPGXQYASG-IUCAKERBSA-N 282.262 0.826 0 40 CCAB Cc1ccc(S(=O)(=O)NCc2ncn(C)n2)cc1C 92265218 VFRNTMWFZUPUHO-UHFFFAOYSA-N 280.353 0.910 0 40 CCAB CS[C@@H]1CCN(C(=O)CN2C(=O)CCC2=O)C1 96119999 NWGSKCKTLKFOPB-MRVPVSSYSA-N 256.327 0.099 0 40 CCAB COCCOCC(=O)NCc1ccc(N2CCCC2)nc1 42497581 GXRHJWRUFLYBJQ-UHFFFAOYSA-N 293.367 0.961 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)c1ccc2c(c1)CCO2 88373631 CDMBFLDKJSZEAN-LLVKDONJSA-N 277.276 0.547 0 40 CCAB CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 5431204 QRZHBFJQGCCEPR-GBNDHIKLSA-N 257.208 0.176 0 40 CCAB in-vitro NC(=O)[C@@]1(F)CCN(c2cc(C(F)(F)F)ncn2)C1 1889059901 GAXBRHYEAQITEI-SECBINFHSA-N 278.209 0.899 0 40 CCAB CN(C)CCCNC/C=C/CNCCCN(C)C 1728083 NEQJYEBFDDIUME-AATRIKPKSA-N 256.438 0.625 0 40 CCAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)N 2556520 ZUFJBYWMRSKATA-CABZTGNLSA-N 280.324 0.330 0 40 CCAB in-vitro CC(=O)NCC(=O)N1CC[C@H](Oc2ccncc2)C1 120903860 UFMJTPNERCNKBS-LBPRGKRZSA-N 263.297 0.197 0 40 CCAB O=S(=O)(N1CCCC1)N1CCn2nc(C3CC3)cc2C1 390832325 YQUFJUOLGJFZST-UHFFFAOYSA-N 296.396 0.917 0 40 CCAB Cc1ccc(-c2nnn(CC(=O)N3CCNC3=O)n2)cc1 5036235 RJWQGTATSZRMFJ-UHFFFAOYSA-N 286.295 0.200 0 40 CCAB O=C(O)[C@@H]1CCCCN1S(=O)(=O)c1ccco1 262330202 FGQLPSJUPDXEIC-QMMMGPOBSA-N 259.283 0.907 0 40 CCAB CCCNC(=O)c1c(O)nc2scc(C)n2c1=O 12312311 UYWNKSLORNJMFO-UHFFFAOYSA-N 267.310 0.910 0 40 CCAB C[C@@H](O)CNC(=O)NCc1ccc2c(c1)OCO2 30986696 UAQRCBWCCNRPRV-MRVPVSSYSA-N 252.270 0.595 0 40 CCAB COc1ccccc1-n1nc(C(N)=O)c(=N)s1 100478983 PUOKCOBIROUXOV-UHFFFAOYSA-N 250.283 0.521 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)NC2CCCC2)o1 31483146 PNLWHMCVDXORAM-UHFFFAOYSA-N 272.326 0.860 0 40 CCAB CN(C)CCCNC(=O)c1nc2ccccc2c(=O)[nH]1 20739771 OUSOKHZHNLRUHP-UHFFFAOYSA-N 274.324 0.605 0 40 CCAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1nncs1 21214194 CMLXSGJAACLZHS-YUMQZZPRSA-N 294.336 0.652 0 40 CCAB O=C(O)/C=C/C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 486142 TZKNZTLBVOBMRH-BXXZLRJFSA-N 288.303 0.435 0 40 CCAB biogenic C[C@H](NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)O 33440043 FHJMEBZGNAUCIQ-DTWKUNHWSA-N 268.313 0.367 0 40 CCAB CC(=O)c1cccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)c1 1292790 DZCYQKAOPTYRSK-RYUDHWBXSA-N 269.322 0.459 0 40 CCAB Cc1cc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)n(C)n1 78788600 RZXCUCPFIGQZHG-JSGCOSHPSA-N 292.383 0.400 0 40 CCAB CC(C)C[C@H](N)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1 1570248 NHLUNNSOUVMTQB-RYUDHWBXSA-N 279.340 0.408 0 40 CCAB CCOC(=O)CCNc1nc(N)nc(C)c1NC=O 1721247 MHCJTYUXCQVFHV-UHFFFAOYSA-N 267.289 0.301 0 40 CCAB O=C(C[C@H]1Sc2ccccc2NC1=O)NCCO 2171256 CEXOUVWHXWXOFU-SNVBAGLBSA-N 266.322 0.598 0 40 CCAB CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCC2 34936983 XVXOFPHBFONDJP-UHFFFAOYSA-N 269.322 0.880 0 40 CCAB CCc1ncncc1C(=O)NCCN1CCOCC1 44269658 IDQUIJNGYXHINQ-UHFFFAOYSA-N 264.329 0.101 0 40 CCAB CC[C@@H](C)NC(=O)NCCCn1nc2ccccn2c1=O 58162293 HIZPFBBJDSQHAR-LLVKDONJSA-N 291.355 0.984 0 40 CCAB COc1ccc(CCN2CCN(CCC(N)=O)CC2)cc1 58209716 VGPVQKGALPUYIN-UHFFFAOYSA-N 291.395 0.731 0 40 CCAB C[C@@H](CO)NC(=O)NCc1ccnc(N2CCOCC2)c1 44953879 LZMRKMYNUZODHI-NSHDSACASA-N 294.355 0.098 0 40 CCAB C[C@H](CNC(=O)Cn1cnnn1)N1CCc2ccccc21 44912747 ZRPWPZPFPAMDEM-LLVKDONJSA-N 286.339 0.241 0 40 CCAB COCCNC(=O)C(=O)NCc1ccccc1OC 9911442 IGDKBWFGIRLXFF-UHFFFAOYSA-N 266.297 0.074 0 40 CCAB Cc1cc(C(=O)N2CCC[C@@H]2C(=O)NC2CC2)no1 45750947 OVPDXZUQTXZPIP-LLVKDONJSA-N 263.297 0.866 0 40 CCAB CC(C)OCC[C@@H]1CCCCN1S(N)(=O)=O 84621881 VDCAYYNSHBGXIT-JTQLQIEISA-N 250.364 0.860 0 40 CCAB Cc1ccc([C@@H](NC(=O)CN(C)CC(N)=O)C2CC2)cc1 47496204 OLUCAYYAYXKFJK-MRXNPFEDSA-N 289.379 0.979 0 40 CCAB Cc1nnc2ccc(N[C@@H]3CCC[C@@H]3C(N)=O)nn12 95429717 DIJLQERGRNEOFD-DTWKUNHWSA-N 260.301 0.499 0 40 CCAB CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCNC(=O)C2)cc1 3420250 OQHMGELEFGRYDW-SNVBAGLBSA-N 289.335 0.648 0 40 CCAB Cn1nc(C(=O)NCc2ccc(F)cc2)ccc1=O 3422918 AZUFFRJZBVEYSH-UHFFFAOYSA-N 261.256 0.849 0 40 CCAB CC(C)OC(=O)[C@@H](CC(=O)O)NCc1cccnc1 4412558 MPQSFMRKPYRDLB-LLVKDONJSA-N 266.297 0.966 0 40 CCAB COC(=O)c1ccc(CNC(=O)C2=COCCO2)cc1 14016856 XDQZUJHUVLDBJK-UHFFFAOYSA-N 277.276 0.978 0 40 CCAB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cn(C)nc1C 6921554 UDPTVWUTMUBEGO-LLVKDONJSA-N 288.311 0.782 0 40 CCAB COc1ccc(-c2nnc3n(c2=O)CC[C@]32CCNC2)cc1 306126227 DQBMCEMEWQQKMZ-INIZCTEOSA-N 298.346 0.949 0 40 CCAB O=C(c1cccc[n+]1[O-])N1CCCC[C@@H]1C1OCCO1 69296241 VENPXWZETWGEDJ-GFCCVEGCSA-N 278.308 0.688 0 40 CCAB Cc1cnc(CN2CCO[C@@H](Cn3cccn3)C2)cn1 69391885 YHZBPUMONVVGSR-CQSZACIVSA-N 273.340 0.883 0 40 CCAB CCOCCN1CCN([C@H]2C[C@H](C)OC2=O)CC1 69702163 IUWLYSBNRUIVKN-RYUDHWBXSA-N 256.346 0.345 0 40 CCAB O=C(C1CCOCC1)N1CCN([C@H]2CCC[C@@H]2O)CC1 72269300 CULIJESRZKYVHB-KBPBESRZSA-N 282.384 0.471 0 40 CCAB O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCCOC1 97107577 AJEFUKZFOIMVAF-JTQLQIEISA-N 275.308 0.899 0 40 CCAB CCn1c(C)cc(C(=O)NC[C@H]2CC[C@@H](C(N)=O)O2)c1C 89300313 HJAXSRNLFLNZSP-YPMHNXCESA-N 293.367 0.888 0 40 CCAB COc1ccc([C@H](O)CN[C@H]2CCc3ncnn3C2)cc1 75603485 LIDGRHAEKNDSPB-GXTWGEPZSA-N 288.351 0.925 0 40 CCAB O=C(OCCO)c1cccnc1S(=O)(=O)C(F)(F)F 65352221 ZVWYSVMHLXVCIV-UHFFFAOYSA-N 299.226 0.524 0 40 CCAB CN(Cc1ccccn1)C(=O)c1n[nH]c2c1CCNC2 306142329 WWCXGNDVKJEALJ-UHFFFAOYSA-N 271.324 0.723 0 40 CCAB CCOC[C@@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218076550 FBECYBTWPPWKOZ-HZSPNIEDSA-N 299.392 0.940 0 40 CCAB Cn1cc(CCN)c2cc(CS(N)(=O)=O)ccc21 33979774 AFEMXVQSZFPQSF-UHFFFAOYSA-N 267.354 0.468 0 40 CCAB C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)C(N)=O 46176674 ZDPWHNDFYUPNNS-BDAKNGLRSA-N 269.345 0.014 0 40 CCAB CS(=O)(=O)N1CCN(CCOc2ccccc2)CC1 48366640 WDFQVKOPRRLEOG-UHFFFAOYSA-N 284.381 0.643 0 40 CCAB CC[C@H](C(=O)NCCc1nccn1C)N1CCCC1=O 95404155 LIUGPTGJMSGAGH-LLVKDONJSA-N 278.356 0.480 0 40 CCAB O=S(=O)(NCc1nc(-c2ccnc(O)c2)no1)C1CC1 238885826 PZKFFJSDCQAMAM-UHFFFAOYSA-N 296.308 0.419 0 40 CCAB O=C(NC[C@@H]1C[C@H]2C=C[C@H]1CC2)N1CC[C@H](O)[C@@H](CO)C1 333674737 DGFUJBIGOHFIMC-LXFSFDBISA-N 294.395 0.973 0 40 CCAB Cc1cc(S(=O)(=O)NCC[S@](C)=O)c(F)cc1F 96460837 PHPSICQMOSRANO-QGZVFWFLSA-N 297.348 0.930 0 40 CCAB NCC(=O)N1C[C@H]2CCC[C@H](Cc3ncccn3)[C@H]2C1 257333929 YDRXFQGKEGFYEE-JHJVBQTASA-N 274.368 0.853 0 40 CCAB O=C1CN([C@@H]2Cc3ccccc3[C@H]2O)CCN1C1CC1 252498294 QXTGBPLOLHWMSA-GDBMZVCRSA-N 272.348 0.951 0 40 CCAB CCN(Cc1cccc(F)c1)C(=O)CN(C)CC(N)=O 51826692 VLVQSGDOOMQMRT-UHFFFAOYSA-N 281.331 0.591 0 40 CCAB COCCNC(=O)[C@H](C)N(C)Cc1nccs1 89478685 DEZBLHRFKLEIEH-VIFPVBQESA-N 257.359 0.726 0 40 CCAB O=C1C[C@H](C(=O)O)N(C(=O)c2ccc(F)cc2)C1 5252710 HYVUUNOLYOQITO-SNVBAGLBSA-N 251.213 0.694 0 40 CCAB CCN1C[C@H](C(=O)N2CCCC[C@@H]2CN(C)C)CC1=O 19526928 NCYMMHGXYRIUGH-CHWSQXEVSA-N 281.400 0.798 0 40 CCAB Cn1cc(C(=O)N2CCC(C)(C(N)=O)CC2)cn1 205675117 OQSGIGKBRPCBPB-UHFFFAOYSA-N 250.302 0.148 0 40 CCAB O=C1CN(C(=O)c2cncc(Br)c2)CCN1 23419551 GLKPSHVEJSSPRJ-UHFFFAOYSA-N 284.113 0.416 0 40 CCAB O=C(Cn1ncccc1=O)NCCSC1CCOCC1 238939040 VUVIVNHKVNNUII-UHFFFAOYSA-N 297.380 0.272 0 40 CCAB CCOC(=O)CNC(=O)c1c(OC)cc(=O)n2c1CCC2 253395153 BQBBPZHIVUIAID-UHFFFAOYSA-N 294.307 0.096 0 40 CCAB O=C(C[C@@H](NCCO)C(=O)O)Nc1ccccc1F 10186435 RNDIZXMVRPRBSN-SNVBAGLBSA-N 270.260 0.189 0 40 CCAB NC(=O)[C@H]1CC(C(=O)Nc2cn[nH]c2)=NN1c1ccccc1 40512209 JWFCKQBRECRSJF-GFCCVEGCSA-N 298.306 0.468 0 40 CCAB CC(C)OC[C@H](O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102654000 VPWXEIHDVHEICH-WOPDTQHZSA-N 267.325 0.724 0 40 CCAB Cc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1 419574 SPRFKJCZBSVCKO-UHFFFAOYSA-N 287.323 0.507 0 40 CCAB C[C@@H](NC(=O)NCCc1ccccn1)c1nncn1C 42963423 PMURNAOMKJRDDO-SNVBAGLBSA-N 274.328 0.813 0 40 CCAB COc1ccccc1S(=O)(=O)N[C@@H](C)c1nncn1C 56069305 ZUQDQJPVXRFJMZ-VIFPVBQESA-N 296.352 0.863 0 40 CCAB Cc1ccc2c(c1)CC[C@H]2NC(=O)C[C@@H]1NC(=O)NC1=O 56316302 CNJZMFWLCBEDMZ-NEPJUHHUSA-N 287.319 0.697 0 40 CCAB O=C(OCC(F)F)C1=CN2CCS(=O)(=O)N=C2C=C1 58265288 GXPVRQUTJKLVSO-UHFFFAOYSA-N 292.263 0.292 0 40 CCAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 100855472 DLYSCDMDBZFZGA-OINDSLJFSA-N 251.282 0.882 0 40 CCAB O=S(=O)(c1cccc(-c2nnco2)c1)N1CCOCC1 3293167 CBUVXWYLYMTRIB-UHFFFAOYSA-N 295.320 0.758 0 40 CCAB NC1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)O)c2)S1 3389718 AYURJIQVAFAOOJ-MRVPVSSYSA-N 293.304 0.670 0 40 CCAB C[C@H]1NC(=S)N(C[C@@H]2COc3ccccc3O2)C1=O 27401045 ZDUAONRFAJHBOD-RKDXNWHRSA-N 278.333 0.932 0 40 CCAB CCOc1ncccc1C(=O)NCC(=O)NC(C)C 9498626 JZUXLMRSTSEDHF-UHFFFAOYSA-N 265.313 0.735 0 40 CCAB Cc1n[nH]c(C)c1CNC[C@@H](O)CN1CCCCC1 65549594 DRKWCLURIDBWFD-CYBMUJFWSA-N 266.389 0.963 0 40 CCAB CCOC(=O)CNC(=O)Cc1ccccc1OC 5458598 NSSVMWNLHCSOOZ-UHFFFAOYSA-N 251.282 0.917 0 40 CCAB COC(=O)[C@H](C)[C@H](NCC(N)=O)c1ccccc1 96456582 CKFWLXFNKABEKY-SKDRFNHKSA-N 250.298 0.612 0 40 CCAB C[C@]1(C(=O)N[C@@H]2CCCS(=O)(=O)C2)CCCNC1 69143795 FMWPRUMJPSBQBZ-PWSUYJOCSA-N 274.386 0.070 0 40 CCAB O=C(CN1CCCC[C@@H]1Cn1cccn1)N1CCNC1=O 69632339 NWZFAUPZBBZWAU-GFCCVEGCSA-N 291.355 0.289 0 40 CCAB C[C@H]1CC(C(=O)NCCOCC(N)=O)C[C@H](C)C1 97056892 BQPDXZLFUSUWTQ-NXEZZACHSA-N 256.346 0.677 0 40 CCAB C[C@@H](O)C(=O)N1CCN(c2ncccc2Cl)CC1 97032189 CLUMDRGNHLCMOF-SECBINFHSA-N 269.732 0.764 0 40 CCAB NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21 71281882 ACZJOBCCEBSECM-UHFFFAOYSA-N 295.298 0.638 0 40 CCAB CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCC[C@@H]32)C1=O 9111624 IGLDQCXWNWDXGF-WBMJQRKESA-N 299.330 0.906 0 40 CCAB biogenic C[C@@H]1C[C@H](NC2CCN(CC(N)=O)CC2)CN1C1CC1 95967227 XWIBKYSKSZGUIF-YPMHNXCESA-N 280.416 0.151 0 40 CCAB CN1CCC(NS(=O)(=O)c2ccc3c(c2)OCO3)CC1 74861071 JBPSARBNZCSIFA-UHFFFAOYSA-N 298.364 0.788 0 40 CCAB CC(=O)N1CCN(Cn2ncn(C)c2=S)CC1 23584120 POPQXBKQPWJWOO-UHFFFAOYSA-N 255.347 0.073 0 40 CCAB CC(C)(CO)n1ccc2c(nnc3ccnn32)c1=O 40388013 MFFWUFGJQRKXLD-UHFFFAOYSA-N 259.269 0.167 0 40 CCAB Nc1cccc(CS(=O)(=O)N2CCOCC2)c1 37052858 AHWNPMPPDIHZJK-UHFFFAOYSA-N 256.327 0.431 0 40 CCAB O=C(NCc1ccccc1)C1CN(S(=O)(=O)C2CC2)C1 70818295 SLMQIGFOWZIJSX-UHFFFAOYSA-N 294.376 0.727 0 40 CCAB CCOC(=O)[C@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 217976449 FIJBHZUPZXYPKD-JQWIXIFHSA-N 269.322 0.493 0 40 CCAB COC(=O)[C@H]1C(=O)[C@@H]2CC[C@H]1N2C(=O)C(C)(C)C 71256097 XHRRMHRDBLFOTQ-HRDYMLBCSA-N 253.298 0.764 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C1(CO)CO 218354133 ZZFZFVLYVJDSGY-GHMZBOCLSA-N 290.768 0.821 0 40 CCAB COC[C@@H]1CN(C(=O)NCCCn2cccn2)C[C@@H](C)O1 187374255 WQRCXPWKGBABOG-OLZOCXBDSA-N 296.371 0.719 0 40 CCAB COC(=O)[C@]1(C)CC(c2cnc(N(C)C)nc2)=NO1 226083721 GASJJGLJUHXDMQ-LBPRGKRZSA-N 264.285 0.599 0 40 CCAB O=C(CCc1nc(Cl)n[nH]1)NC[C@@H]1C[C@H](F)CN1 82137555 MUKFYXYWJYUONH-BQBZGAKWSA-N 275.715 0.207 0 40 CCAB CCOCCNC(=O)CN(C)c1cccc(O)c1 84695300 PAMZLWNYYOSHOZ-UHFFFAOYSA-N 252.314 0.981 0 40 CCAB CCc1ccc(CN2C[C@H]3OCC(=O)N(C)[C@@H]3C2)o1 96246265 HIVASAHXFNWXNC-CHWSQXEVSA-N 264.325 0.883 0 40 CCAB CS(=O)(=O)NCc1ncn2c1CN(CC1CC1)CCC2 96084666 HMLVKACLRDIEJS-UHFFFAOYSA-N 298.412 0.548 0 40 CCAB CC(C)(C)OC(=O)NC1(Cn2cc(CO)nn2)CC1 95619025 KPUDYJVMPYNXEY-UHFFFAOYSA-N 268.317 0.828 0 40 CCAB O=C(Nc1cccc(O)c1)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 245238898 CFHYIRNNPSJJFF-KKOKHZNYSA-N 275.260 0.985 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(CN)CO 252514579 CWZBZKGEOPPSMZ-TUAOUCFPSA-N 273.329 0.274 0 40 CCAB CO[C@H]1CCN(S(=O)(=O)N(C)C)C[C@@]12CCCO2 257232340 GKMPVIFNPGIIAP-QWRGUYRKSA-N 278.374 0.063 0 40 CCAB CCS(=O)(=O)N1CCO[C@@H](c2nc(C)cc(C)n2)C1 257343833 ZUPSVNKOWDYRHI-LLVKDONJSA-N 285.369 0.816 0 40 CCAB CO[C@@H]1CC[C@@H](N(C)C(=O)c2cscn2)[C@H]1O 257278162 OBCQFFRVBXOJCZ-OPRDCNLKSA-N 256.327 0.753 0 40 CCAB Cc1cccc(C)c1-n1nnnc1Cn1cnn(C)c1=O 272846235 SXQXKUSTDDUILR-UHFFFAOYSA-N 285.311 0.223 0 40 CCAB CN1C[C@H](CO)CC12CN(C(=O)Cc1ccco1)C2 585094004 YBOIEZQDGRNSMB-LLVKDONJSA-N 264.325 0.347 0 40 CCAB CCc1nc(=NCCn2cnccc2=O)s[nH]1 585141891 HLKDSHKSYYJIEO-UHFFFAOYSA-N 251.315 0.191 0 40 CCAB CC(C)C[C@H](C)N(C)C(=O)C[C@@H]1NC(=O)NC1=O 42726147 KIAUGVBDZGYDJG-IUCAKERBSA-N 255.318 0.478 0 40 CCAB O=C(c1ccc2nsnc2c1)N1CC(n2nccn2)C1 888107133 PVKBRZOYVJAZPN-UHFFFAOYSA-N 286.320 0.980 0 40 CCAB COC[C@H](C)Nc1ccc(S(N)(=O)=O)cc1C(=O)O 13277195 HCXTUJNSPPOPNF-ZETCQYMHSA-N 288.325 0.479 0 40 CCAB CN1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1 19589999 CIWNVQNJMBTGHY-UHFFFAOYSA-N 291.351 0.644 0 40 CCAB CCc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1 5372461 NQBYUNKYAMUKDD-XFXZXTDPSA-N 258.346 0.934 0 40 CCAB CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 35871062 CTIBXRKSJFSJML-UHFFFAOYSA-N 298.364 0.974 0 40 CCAB CC(C)CCNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 11769937 FMVJRAYGPIBKNP-AATRIKPKSA-N 279.340 0.260 0 40 CCAB O=C(O)CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O 6575201 QPRPRCBDWMMBHF-VIFPVBQESA-N 266.253 0.066 0 40 CCAB CCOc1ccccc1CCC(=O)N1CCNC(=O)C1 23420166 TVNNYLHDJUGUPV-UHFFFAOYSA-N 276.336 0.976 0 40 CCAB CC(C)(C)OC(=O)N1CC(NC(=O)[C@H]2C[C@@H]2C(=O)O)C1 736267016 GUVLGCFENPKJAV-IUCAKERBSA-N 284.312 0.443 0 40 CCAB CN1C(=O)CC[C@@H](N2C(=O)c3ccc(F)cc3C2=O)C1=O 2171432755 NSGOKPIFBYJEIO-SNVBAGLBSA-N 290.250 0.569 0 40 CCAB O=C(NCc1cscn1)C1=NO[C@@]2(CCCNC2)C1 1548551061 LTFOTCGYSJVGEV-LBPRGKRZSA-N 280.353 0.658 0 40 CCAB CCOc1nn(CC)cc1C(=O)N1CCN(C(C)=O)CC1 9070568 MKEDCKQSGAKJNX-UHFFFAOYSA-N 294.355 0.606 0 40 CCAB COc1ccc(C2=NO[C@H]3[C@@H]4CO[C@H](O4)C(=O)[C@@H]23)cc1 100221364 LEMKRLXDXXQHNC-GIFSMMMISA-N 275.260 0.739 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(CC(F)(F)F)CCO1 2086875537 YZIPNWJYKFGLKQ-QMMMGPOBSA-N 252.236 0.528 0 40 CCAB COc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1 342257 BVFGFWOGCVXIFG-UHFFFAOYSA-N 299.290 0.049 0 40 CCAB biogenic Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(O)nc1=S 4880276 AVKSPBJBGGHUMW-FXQIFTODSA-N 258.299 0.267 0 40 CCAB C[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCCCO2 30623634 KCQATHQMOBHACQ-QMMMGPOBSA-N 279.296 0.843 0 40 CCAB CC(C)[C@H](C(=O)N[C@@H](C)C(=O)O)N1C[C@H](C)O[C@H](C)C1 32057026 BDWVNDDAEYZHIH-WHOHXGKFSA-N 286.372 0.710 0 40 CCAB CNC(=O)CN(C)S(=O)(=O)c1ccc(C)c(F)c1 32406097 UFHJSYIVTWAUOG-UHFFFAOYSA-N 274.317 0.501 0 40 CCAB Cn1cnnc1[C@@H]1CCCN(c2ncnc3c2cnn3C)C1 42098429 HZYFACGRCYKIMN-SNVBAGLBSA-N 298.354 0.876 0 40 CCAB C[C@@H](C(=O)NC[C@H](c1ccco1)N(C)C)n1cncn1 42476221 XHVZOMPYKLYILZ-WDEREUQCSA-N 277.328 0.851 0 40 CCAB CC(=O)Nc1nc(C(=O)NCCn2ccnc2)cs1 42720708 MQUPJAPRHSABJX-UHFFFAOYSA-N 279.325 0.728 0 40 CCAB O=C(CCS(=O)(=O)C1CCCC1)N1CCOCC1 47697772 DLZZIOYZBSCNSK-UHFFFAOYSA-N 275.370 0.593 0 40 CCAB CS(=O)(=O)c1ccc(N2CCNCC2)c(N)c1 1499081 FMKXWGFIZOFELY-UHFFFAOYSA-N 255.343 0.082 0 40 CCAB O=C(NCc1ccccn1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 4004059 OPKJEKZXOQTIPV-KXNHARMFSA-N 274.276 0.352 0 40 CCAB in-vitro CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] 8214664 YZZCJYJBCUJISI-UHFFFAOYSA-N 269.166 0.008 0 40 CCAB investigational CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCO 1888922 JGTALARWCHAWKU-IZZDOVSWSA-N 292.291 0.001 0 40 CCAB O=CN1CCN(c2nc(-c3ccco3)cc(=O)[nH]2)CC1 9225284 QLBUZCFXLCTCDJ-UHFFFAOYSA-N 274.280 0.308 0 40 CCAB COc1ccccc1CNC(=O)C(=O)NCCCN(C)C 9994175 VYSBWLVFMVKZKK-UHFFFAOYSA-N 293.367 0.379 0 40 CCAB O=C(NC[C@H]1CCCO1)[C@H]1CC(=O)N(CC2CC2)C1 46113237 FSLLUKWAYBEGGK-NWDGAFQWSA-N 266.341 0.540 0 40 CCAB CC(C)[C@H](N)C(=O)N1CCN(c2ccccn2)CC1 11958924 BINRFTRIDDMNFX-ZDUSSCGKSA-N 262.357 0.714 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1cccc(NC(C)=O)c1 12695886 QTNPKNCUVDBUQA-VIFPVBQESA-N 277.324 0.899 0 40 CCAB COC1=C[C@@]23[C@H]4[C@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C=C1)[C@@H]6n1c(=O)n(C)c(=O)n14 104287493 IDJQKWWEOAOOGI-SZVRGVTNSA-N 297.314 0.036 0 40 CCAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1CCNC1 62114596 ZFYVJTAGHVNDDA-NSHDSACASA-N 262.309 0.983 0 40 CCAB Cc1nc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cn1C 50253108 RSPFEXNZCDTKEH-SECBINFHSA-N 287.341 0.214 0 40 CCAB COC(=O)C[C@H]1CSCCN1Cc1ncc[nH]1 95417559 WPOYMUBIFFMUFT-VIFPVBQESA-N 255.343 0.890 0 40 CCAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnnn1C 3575847 QHQFENIHCVYLCM-IUCAKERBSA-N 269.374 0.997 0 40 CCAB CCN(CC)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O 12921219 BLMFXDSJVDVDRQ-UHFFFAOYSA-N 296.371 0.614 0 40 CCAB COCCNC(=O)[C@@H](C)Oc1ccc(CC(=O)O)cc1 13316503 XWAKLIVTWRNOEI-SNVBAGLBSA-N 281.308 0.844 0 40 CCAB O=C(CSc1nnc(O)nc1O)NC1CCCCC1 13637973 BKQXIMBFNRRECV-UHFFFAOYSA-N 284.341 0.824 0 40 CCAB CC(C)[C@H](C(=O)NC[C@H](O)C(F)(F)F)N1CCCC1=O 72311663 UXADPQYSFQHTFQ-WCBMZHEXSA-N 296.289 0.673 0 40 CCAB CCOC(=O)N[C@@H](C(=O)N(CC)CCO)C(C)C 97256781 QQFSMBQFUAREAD-SNVBAGLBSA-N 260.334 0.598 0 40 CCAB CC(C)(C)OC(=O)N1CC2(CNC[C@@]23CCNC3=O)C1 91303430 AFQIDAOFNGIGMX-CQSZACIVSA-N 281.356 0.333 0 40 CCAB in-vitro COC(=O)Cn1c(=O)[nH]c2sc3c(c2c1=O)CCC3 17056231 HAAKOHBRFROYSI-UHFFFAOYSA-N 280.305 0.413 0 40 CCAB O=C1OCC[C@@H]1N1CCN(C[C@@H](O)c2ccccc2)CC1 69697922 MRMXKVZOIKFSGD-LSDHHAIUSA-N 290.363 0.653 0 40 CCAB COC[C@H](C)N1CCN(c2nccc(OC)n2)CC1 69900179 DPNFLJJVSQOOJO-NSHDSACASA-N 266.345 0.642 0 40 CCAB COc1cc2c(cc1/C=C1/NC(=O)NC1=O)OCO2 9058913 VJLQCQQAMHVODT-FARCUNLSSA-N 262.221 0.604 0 40 CCAB O=C1CN(C(=O)NCCC2Cc3ccccc3C2)CCN1 95440859 UFQMFHYGIYPEIX-UHFFFAOYSA-N 287.363 0.933 0 40 CCAB Cn1cc(-c2ncc(C(=O)NCc3cn[nH]n3)s2)cn1 97011398 PVQBYVNVQMUQQL-UHFFFAOYSA-N 289.324 0.592 0 40 CCAB Cc1noc(C)c1CC(=O)N1CCOC[C@@H]1C(=O)O 88374030 BPPAHUODEDXODF-SNVBAGLBSA-N 268.269 0.146 0 40 CCAB COc1ccc(CNC(=O)C(=O)Nc2cnn(C)c2)cc1 75110622 WDKSISMNFMPDDI-UHFFFAOYSA-N 288.307 0.684 0 40 CCAB NS(=O)(=O)Cc1ccc(CNC(=O)N2CCC2)cc1 89787861 YYQMFCDQGDJLHA-UHFFFAOYSA-N 283.353 0.390 0 40 CCAB NC(=O)[C@@]1(NCc2ccccc2)CN2CCC1CC2 37941350 MUWWLWQIZDURKD-OAHLLOKOSA-N 259.353 0.726 0 40 CCAB CSc1ncc(CN[C@@H](C(=O)O)[C@H](C)O)cn1 218769257 HRJHZOGIXKFYHV-POYBYMJQSA-N 257.315 0.122 0 40 CCAB COc1cccc(OC[C@H]2CN(CCO)CCO2)c1 217491631 JILSCRZXONQFCV-CQSZACIVSA-N 267.325 0.767 0 40 CCAB Cc1cc(NC(=O)Cc2noc(C(=O)NC3CC3)n2)no1 40284600 NHHCLBVQNVWXDT-UHFFFAOYSA-N 291.267 0.439 0 40 CCAB CN1C[C@H](C(=O)N2CCN(Cc3ccco3)CC2)CC1=O 46176494 KWXSMZIAEGWLKJ-GFCCVEGCSA-N 291.351 0.402 0 40 CCAB O=C(COc1ccc(Cl)cc1)NC[C@]1(O)CCOC1 178928138 BAUBOWNYUCMLCA-CYBMUJFWSA-N 285.727 0.986 0 40 CCAB COCCN1CCO[C@H]2CN(Cc3cccc(C)n3)C[C@H]21 96246449 SIRAYGZCSIOYAL-CVEARBPZSA-N 291.395 0.921 0 40 CCAB Cc1cc(NC(=O)CCNC(=O)c2ccnn2C)no1 96192393 FHZDPEZDCQSDPI-UHFFFAOYSA-N 277.284 0.475 0 40 CCAB Cn1cc(CN2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)cn1 96053649 ANINZMMZYMXKIO-JSGCOSHPSA-N 298.350 0.305 0 40 CCAB CS(=O)(=O)c1c(-c2cccs2)nn(CCO)c1N 96527390 XFHUKGJZWKPNAB-UHFFFAOYSA-N 287.366 0.590 0 40 CCAB CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@H]21 96066327 HVSQGHIYWWGIAY-FRRDWIJNSA-N 290.367 0.796 0 40 CCAB COCCN1C[C@H]2O[C@H](C[C@@H]2C(=O)NCC2CC2)C1 96253054 WYFWUKGRXBBBBH-FRRDWIJNSA-N 268.357 0.248 0 40 CCAB CO[C@H]1CN(C(=O)c2cnn(C)c2)CC[C@@]12CCCO2 257202762 ANHTUOAHAFGICW-JSGCOSHPSA-N 279.340 0.830 0 40 CCAB COCC(=O)N1CCO[C@@H](c2nc(C)cc(O)n2)C1 257341420 ZKFDTIPFPVXDLT-SECBINFHSA-N 267.285 0.037 0 40 CCAB O=C(CCCn1ccnc1)N1CCOC[C@@H]1c1ccn[nH]1 257209091 BOXABRZUPZRQSM-CYBMUJFWSA-N 289.339 0.987 0 40 CCAB CN(C)S(=O)(=O)NC1CCN(c2nccs2)CC1 96099851 HRIZWBCLKBWIHV-UHFFFAOYSA-N 290.414 0.508 0 40 CCAB NCC(=O)N1CCC[C@@](O)(COc2ccccc2)C1 585269275 OBKJXOIEFONZHB-AWEZNQCLSA-N 264.325 0.378 0 40 CCAB Cc1nc2n(n1)C[C@H](NCc1nnc(C3CC3)n1C)CC2 71879317 QNFWIYHRJWDBPZ-LLVKDONJSA-N 287.371 0.697 0 40 CCAB COc1ccc(C(=O)N2CCCS2(=O)=O)cc1 48762729 PWBXUTCTBYBHPB-UHFFFAOYSA-N 255.295 0.871 0 40 CCAB O=C(NCCOc1ccccc1)N1CCO[C@H](CO)C1 78829201 HVQCLVSFQDGAII-ZDUSSCGKSA-N 280.324 0.468 0 40 CCAB Cc1n[nH]c([C@@H]2CN(C(=O)c3ccon3)CCO2)n1 78881355 BAHCTSZAQGSFHN-VIFPVBQESA-N 263.257 0.315 0 40 CCAB Cc1nnc(S[C@H](C)C(=O)N2CCOCC2)n1C 7779230 CJBBSKIVAXAFLB-MRVPVSSYSA-N 270.358 0.463 0 40 CCAB CN1CCN(C(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)CC1 32975370 LLYRDDCPKSABSS-ZWNOBZJWSA-N 283.397 0.214 0 40 CCAB CC[C@H](C)C[C@H](NC(=O)[C@@H](C)O)C(=O)O[C@H](C)C(=O)O 2060999891 NBLTXCREJJQIFN-JLIMGVALSA-N 289.328 0.305 0 40 CCAB O=C1CCC(=O)N1CN1CCN(c2ccccc2)CC1 19372976 DJLDPYAMMULPRP-UHFFFAOYSA-N 273.336 0.915 0 40 CCAB CN(C)C(=O)[C@]1(F)CCN(c2ncnc3c2CCC3)C1 585383298 ARIAZUFLNRZSAQ-AWEZNQCLSA-N 278.331 0.972 0 40 CCAB CCN1C(=O)N(CC)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 226885 CMBOMSKDSWNIAR-UWVGGRQHSA-N 258.274 0.542 0 40 CCAB CC(=O)N1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 41452504 AMMQQLFLVUFBIL-UHFFFAOYSA-N 262.313 0.591 0 40 CCAB C[C@H]1CCCCN1Cn1cnc2c1c(=O)n(C)c(=O)n2C 531910 YLQFFWXTQNFLAA-JTQLQIEISA-N 291.355 0.266 0 40 CCAB CC(=O)Nc1nc(C(=O)N2CCC[C@@H](C(N)=O)C2)cs1 78947289 RGFRPBJJLCDJQH-MRVPVSSYSA-N 296.352 0.439 0 40 CCAB COc1cc(CC(=O)C(=O)O)cc(OC)c1OC 1628282 NYRJTUWNBNNATI-UHFFFAOYSA-N 254.238 0.909 0 40 CCAB biogenic,in-vitro COc1cc(N2CC(C(=O)O)C2)nc(SC)n1 79439966 UALMWMCWESEAGV-UHFFFAOYSA-N 255.299 0.728 0 40 CCAB Cn1nccc1CNC(=O)Cn1nnc(-c2ccccc2)n1 2787576 ZHUHLDVEAQPZCI-UHFFFAOYSA-N 297.322 0.390 0 40 CCAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)Cc1cccs1 25034050 BHGRWTJFDYYAET-SNVBAGLBSA-N 296.348 0.181 0 40 CCAB COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@H]1OC 4692189 ZYGZAHUNAGVTEC-ORMBPQIASA-N 250.291 0.049 0 40 CCAB CC(=O)N1CCN(C(=O)c2cc(Cl)c[nH]2)CC1 27476718 KYTFKDBQCRWHRL-UHFFFAOYSA-N 255.705 0.972 0 40 CCAB CN1N=C(C(=O)NCCCOC[C@@H]2CCCO2)CCC1=O 44889457 MOYHWHUWBJDCON-NSHDSACASA-N 297.355 0.297 0 40 CCAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 44936239 GICYDRHMCCUOQP-QMMMGPOBSA-N 285.321 0.465 0 40 CCAB COc1ccc(NC(=O)N[C@H](C)CN2CCOCC2)cn1 44950796 GXLJWDOTQSEUND-LLVKDONJSA-N 294.355 0.932 0 40 CCAB CCN1C[C@H](C(=O)NCCN2CCCC[C@H]2C)CC1=O 60524397 KWUAOYYOHFRLKX-CHWSQXEVSA-N 281.400 0.845 0 40 CCAB CN(C)C(=O)[C@@H]1CCC[C@]12CCN(S(C)(=O)=O)C2 108536583 WDTZBWGEAZOYQA-CMPLNLGQSA-N 274.386 0.526 0 40 CCAB CCN1C[C@H](C(=O)NC[C@H](c2ccco2)N(C)C)CC1=O 47426866 IMPOEFQUWCZGAN-VXGBXAGGSA-N 293.367 0.867 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C(=O)N(C3CCCC3)C[C@]23C=C[C@H]1O3 3882424 SZDGAPWYJPRMQH-FBKDDSFISA-N 263.293 0.796 0 40 CCAB CNC(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O 49441898 WTQBQVRFRQWCRL-CYBMUJFWSA-N 279.271 0.339 0 40 CCAB Cc1ccccc1N1CCN(C(=O)CNC(N)=O)CC1 9366469 DJAAPKSQHAICBM-UHFFFAOYSA-N 276.340 0.312 0 40 CCAB O=C1O[C@@H](c2c(O)[nH]c(=O)[nH]c2=O)c2ccccc21 6719687 SRKBBFPGFYCRJA-MRVPVSSYSA-N 260.205 0.029 0 40 CCAB C[C@H](O)CN1CCN(C[C@H](O)c2ccc(F)cc2)CC1 71877136 BMLRLFOBCJYRPG-WFASDCNBSA-N 282.359 0.858 0 40 CCAB CS(=O)(=O)NCCCn1nnc(-c2ccccc2)n1 71886808 CFKKSUPWFOLMEG-UHFFFAOYSA-N 281.341 0.279 0 40 CCAB COc1ccc(CCNC(=O)CCNC(C)=O)cc1OC 7777843 CKUCCXYVEQMJRZ-UHFFFAOYSA-N 294.351 0.889 0 40 CCAB Cn1c(=O)c2ccccc2n2c(SCC(N)=O)nnc12 16320679 MNLYERIPWOWVJK-UHFFFAOYSA-N 289.320 0.159 0 40 CCAB CCc1ncc2c(n1)CN(CCn1cncn1)CC2 70016790 SYZAMLCGSIRROC-UHFFFAOYSA-N 258.329 0.689 0 40 CCAB CCN(CC)S(=O)(=O)NCCN1CCC[C@H](C)C1 69418994 JNVLCGFMXIZIFK-LBPRGKRZSA-N 277.434 0.895 0 40 CCAB C[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCCN1C)S(C)(=O)=O 69536417 CYVQNJKYHDKQKM-GRYCIOLGSA-N 288.413 0.505 0 40 CCAB Cc1ccc(C(C)(C)C(=O)N2CCO[C@@H](C(N)=O)C2)cc1 69515801 HLFXHEXJOXJJNH-CYBMUJFWSA-N 290.363 0.985 0 40 CCAB CN(C)C[C@@H]1CN(CCCN2CCCC2=O)CCO1 69818998 VJRQYIXLIINLHJ-CYBMUJFWSA-N 269.389 0.261 0 40 CCAB CNC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 9836248 GXEHHFCGROBOMK-UHFFFAOYSA-N 273.292 0.682 0 40 CCAB O=C(NCc1cn[nH]n1)c1cnn(Cc2ccccc2)c1 97011651 NGTJAHYUQUVPEK-UHFFFAOYSA-N 282.307 0.980 0 40 CCAB CC[C@H](C(=O)N[C@H](C)[C@@H](C)n1cncn1)N1CCCC1=O 97010269 AQTRHMNCSKRJLP-IJLUTSLNSA-N 293.371 0.745 0 40 CCAB Cc1nc(NC(=O)CNC(=O)c2ccccc2F)n[nH]1 72294997 GHMYXJYEPFBFBV-UHFFFAOYSA-N 277.259 0.621 0 40 CCAB Cc1cc(N2CCS(=O)(=O)[C@@H](C)C2)nc(C)n1 97142328 CWIWHSDDFKSIQS-VIFPVBQESA-N 255.343 0.717 0 40 CCAB CC[C@H]1CN(C(=O)CCc2c(C)nc(C)[nH]c2=O)CCO1 73913251 SJTAENCTGGZKRV-LBPRGKRZSA-N 293.367 0.957 0 40 CCAB C[C@H]1OCC[C@H]1C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 97372266 XBNJIVPZLGZIHC-PSASIEDQSA-N 275.308 0.897 0 40 CCAB CC[C@H](C)[C@](C)(O)CNS(=O)(=O)c1cnn(C)c1 95433073 VFPDOXAXKQTUGU-GXSJLCMTSA-N 275.374 0.496 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NC[C@H](C1CC1)N(C)C 95953211 KAJPHYKSWBNZIB-LLVKDONJSA-N 287.385 0.910 0 40 CCAB CCn1nc(C)c(S(=O)(=O)NCCCN(C)C)c1C 35670968 SJEMVVZSLGQQCW-UHFFFAOYSA-N 288.417 0.750 0 40 CCAB CCCNc1ncc(CN[C@@H](C(=O)O)[C@H](C)O)cn1 218767245 YSICXIDXQXGFPR-WCBMZHEXSA-N 268.317 0.222 0 40 CCAB O=C(NCC1CCOCC1)[C@@H]1CCN(c2cccnn2)C1 72366503 SMQYZFWHVYIYNZ-CYBMUJFWSA-N 290.367 0.846 0 40 CCAB Cc1ccsc1S(=O)(=O)N[C@H]1CCCNC1=O 333103274 QIZODJMGFZUVGA-QMMMGPOBSA-N 274.367 0.613 0 40 CCAB O=C1CC[C@H](C(=O)N2CC[C@@H](Oc3cnsn3)C2)CN1 618256165 DQBOENLGCXRNGA-DTWKUNHWSA-N 296.352 0.044 0 40 CCAB COC(=O)[C@H](NC(=O)N1CCOCC1)c1ccccc1 91970615 NTKWGOFVYRPLMB-GFCCVEGCSA-N 278.308 0.943 0 40 CCAB COCCNc1cc(C(=O)N2CCOCC2)nc(C)n1 96182690 WZTWXQILAQTGLP-UHFFFAOYSA-N 280.328 0.316 0 40 CCAB Cc1noc([C@]2(C)CCCN2S(=O)(=O)N(C)C)n1 257344054 ZVPGLUFCQGBYFA-JTQLQIEISA-N 274.346 0.495 0 40 CCAB Cc1ncc(CNS(C)(=O)=O)c([C@H]2CCCN2C)n1 257229341 FXSVIJXWDBDIGX-LLVKDONJSA-N 284.385 0.601 0 40 CCAB C[C@]1(O)CN(CCC(N)=O)CC[C@@H]1Oc1cccc(F)c1 257286671 PMMBUBSEZYAZMY-ZFWWWQNUSA-N 296.342 0.905 0 40 CCAB Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnccn2)n1 257293461 QPNAGLXSEPMADU-NSHDSACASA-N 273.296 0.722 0 40 CCAB CC(=O)N1CCC[C@H](Cc2cc(C(N)=O)ncn2)C1 257237325 HFZIBUAQHVGMBB-SNVBAGLBSA-N 262.313 0.377 0 40 CCAB COCCN1CN(S(=O)(=O)Cc2ccccc2)CC1=O 282330101 FSYVQCBLPGZZBQ-UHFFFAOYSA-N 298.364 0.265 0 40 CCAB O=C(NCCNC1=NCCCN1)c1cccs1 69737330 VUYCUGBEOOUGNC-UHFFFAOYSA-N 252.343 0.417 0 40 CCAB CS(=O)(=O)NCC1CCN(C(=O)c2ccncc2)CC1 70903788 VUEAYDJDHDGYQW-UHFFFAOYSA-N 297.380 0.483 0 40 CCAB O=C(Nc1cnc(N2CCOCC2)nc1)[C@H]1CCCO1 85555677 ZHWUOQAVPHWRJI-LLVKDONJSA-N 278.312 0.431 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)[C@@H]2COc3ccccc32)CCO1 91293309 IQZOSRSSOVRRGI-ZYHUDNBSSA-N 291.303 0.865 0 40 CCAB COc1ccccc1C(=O)N1CC[C@](O)(CN(C)C)C1 585178735 ZXCXMGSMVKUOSM-HNNXBMFYSA-N 278.352 0.834 0 40 CCAB CCCNC(=O)CSc1nc(CC)cc(=O)[nH]1 5154996 PQRWEGGICFFANG-UHFFFAOYSA-N 255.343 0.951 0 40 CCAB NC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(N)=O 5594341 YHXCFPWNYMHCCK-UHFFFAOYSA-N 262.294 0.510 0 40 CCAB CN(C(=O)CCCC(=O)O)[C@H]1CC[S@](=N)(=O)C1 725351804 QNHSTDWTEAKGEX-QPFGOUBPSA-N 262.331 0.519 0 40 CCAB Nc1nnc(Cn2nnc(-c3ccccc3)n2)s1 245592 ZBDKMRSHUZJWAQ-UHFFFAOYSA-N 259.298 0.822 0 40 CCAB COCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1 7522067 BLYRAXBZXBPCIS-UHFFFAOYSA-N 289.382 0.267 0 40 CCAB O=C([C@@H]1CN(Cc2ccccn2)CCO1)N1CCOCC1 1889099082 LWHXJTSRSFIBKC-AWEZNQCLSA-N 291.351 0.141 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)NCCN(C)C 12141286 DEHXUEOMGGGNIQ-UHFFFAOYSA-N 260.334 0.974 0 40 CCAB COc1ccc(CNC(=O)c2cc(OC)ncn2)cn1 244970236 HOVDVIREWPOEIG-UHFFFAOYSA-N 274.280 0.819 0 40 CCAB CC(C)N1C(=O)N[C@@]2(CCN(CC(F)(F)F)C2)C1=O 89869833 UUUJOJRUKUUBFL-SNVBAGLBSA-N 279.262 0.953 0 40 CCAB CC(C)(C)OC(=O)N1CC(NC(=O)[C@H]2C[C@H]2C(=O)O)C1 736267015 GUVLGCFENPKJAV-DTWKUNHWSA-N 284.312 0.443 0 40 CCAB CCc1nnc2ccc(N3C[C@H]4CNC[C@@H]4C3)nn12 2086846618 ZXLJDLKEDAGERU-NXEZZACHSA-N 258.329 0.342 0 40 CCAB O=C(C1CC(O)C1)N1C[C@H]2COC[C@@H](C1)N2CC1CC1 1565548366 CBQUBHOBKJFIFU-AKJUYKBHSA-N 280.368 0.079 0 40 CCAB N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)O 38599005 IJJXSCRYNQRYCJ-VIFPVBQESA-N 251.286 0.394 0 40 CCAB CN(Cc1ccco1)S(=O)(=O)c1cnn(C)c1 40513641 NROMLCOMWKIOBS-UHFFFAOYSA-N 255.299 0.834 0 40 CCAB CC(C)CCNC(=O)CN1CCC[C@@H](C(N)=O)C1 20948254 WFUILVDECJBLBV-LLVKDONJSA-N 255.362 0.346 0 40 CCAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 32778269 LHPQUAXHWVHZCS-MRVPVSSYSA-N 290.323 0.161 0 40 CCAB Nc1nccnc1C(=O)NC[C@@H]1CCCC[C@H]1O 77148775 QOYQDIWEPFCPLQ-DTWKUNHWSA-N 250.302 0.340 0 40 CCAB CCCOc1ccccc1C(=O)N[C@@H](CO)C(=O)O 3068343 TZHNWDHTYUDXBQ-JTQLQIEISA-N 267.281 0.651 0 40 CCAB O=C1NC(=O)C2(CCN(C(=O)[C@H]3CC=CCC3)CC2)N1 57529628 HLAVPSIBHVZPSP-JTQLQIEISA-N 277.324 0.543 0 40 CCAB Cc1nn2c(=O)/c(=C\c3ccc(F)cc3)sc2nc1=O 27016996 NKHHRBILOYKMRQ-UXBLZVDNSA-N 289.291 0.506 0 40 CCAB Cc1noc(C)c1CNC(=O)c1ccc(C(N)=O)nc1 95956376 WLCNZVCJLDMQRR-UHFFFAOYSA-N 274.280 0.715 0 40 CCAB COc1ccc(OC)c(N2C(=O)C(=O)[C@@H](C(C)=O)C2=O)c1 104212176 OIQNSGLPGRIHHD-LLVKDONJSA-N 291.259 0.351 0 40 CCAB CC(=O)NCCNC(=O)c1ccc(Cn2cncn2)cc1 27672070 UAORMHVMVICHLW-UHFFFAOYSA-N 287.323 0.192 0 40 CCAB C[C@H](Cn1cccn1)NS(=O)(=O)N1CCCCC1 44917583 SRQJTXLYPZOJQV-LLVKDONJSA-N 272.374 0.592 0 40 CCAB CC(=O)N1CCC(NC(=O)[C@H](C)n2cccn2)CC1 45055378 KLYSAJVSBQDAEH-JTQLQIEISA-N 264.329 0.571 0 40 CCAB C[C@@H]1CCCCN1S(=O)(=O)NCC(=O)N1CCCC1 45799707 MYRPTPSUYFISND-LLVKDONJSA-N 289.401 0.318 0 40 CCAB CCN(CCO)S(=O)(=O)N1CCc2ccccc2C1 37897413 GDCGFCOEMCLZCC-UHFFFAOYSA-N 284.381 0.604 0 40 CCAB CS[C@@H](C)C(=O)/N=c1/[nH]nc(-c2ccccn2)[nH]1 48274702 NCXAQUWJJHVGBX-ZETCQYMHSA-N 263.326 0.979 0 40 CCAB CNS(=O)(=O)[C@H]1CCN(CCSCC(C)C)C1 95976173 UOOLKFDGADNGLX-NSHDSACASA-N 280.459 0.999 0 40 CCAB CCOC(=O)N[C@@H]1CCCN(C(=O)c2ccc(O)nn2)C1 48354200 DENXTAJXMUSPLP-SECBINFHSA-N 294.311 0.533 0 40 CCAB COC[C@H](C)N(C)C(=O)Cn1cnc2ccccc2c1=O 65614813 BJYABXNPBBFAKD-NSHDSACASA-N 289.335 0.890 0 40 CCAB Cc1n[nH]c(SCC(=O)Nc2ccccc2C(N)=O)n1 4517017 ZCAZLMJZRLYCMO-UHFFFAOYSA-N 291.336 0.943 0 40 CCAB CC(C)OCCCNC(=O)C(=O)NC[C@H]1CCCO1 4592001 QREYIBFSYXQNPN-LLVKDONJSA-N 272.345 0.213 0 40 CCAB Cc1noc(C)c1COC(=O)C1=NNC(=O)CC1 6566425 FAAGFESXOYULOP-UHFFFAOYSA-N 251.242 0.601 0 40 CCAB O=c1c2ccccc2nc2n1[C@H]1CS(=O)(=O)C[C@@H]1S2 67334673 VMJFUAZPWDJEIN-UWVGGRQHSA-N 294.357 0.840 0 40 CCAB CC1(C)CN(C(=O)c2csc(CCN)n2)CCO1 90947486 WRSWCIYWORZRMP-UHFFFAOYSA-N 269.370 0.895 0 40 CCAB CO[C@@H](CNC(=O)N[C@H]1CCCNC1=O)c1ccccc1 69600592 BORJJIVPWIXTOJ-STQMWFEESA-N 291.351 0.952 0 40 CCAB CS(=O)(=O)CCCNC[C@@H]1CCCN1c1cccnn1 72279444 ZTFPMMBIOROFAD-LBPRGKRZSA-N 298.412 0.470 0 40 CCAB Cn1nccc1CN[C@H](C(N)=O)c1ccc(F)cc1 97146826 MUBFLZRWZAWXKU-LBPRGKRZSA-N 262.288 0.875 0 40 CCAB CNC(=O)N1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1 98019324 PFXJTWJOKKXOPT-KGLIPLIRSA-N 275.352 0.911 0 40 CCAB CCCc1noc(CCCC(=O)NCc2cn[nH]n2)n1 97212807 IYKPTLARNFPWRC-UHFFFAOYSA-N 278.316 0.779 0 40 CCAB Cc1ccnc(OCC(=O)NCc2cccnc2)n1 56906947 WWWJZVBXPXTFLB-UHFFFAOYSA-N 258.281 0.875 0 40 CCAB C[C@H]1[C@H]2CCCN2CCN1c1nc(N)nc2[nH]ncc12 32577781 PEYIWMUFKDYMMY-WCBMZHEXSA-N 273.344 0.608 0 40 CCAB CN(C)CC[C@H]1CN(C(=O)N(C)C)Cc2ccnn21 306126613 FAHJAHKBAHBGQI-LBPRGKRZSA-N 265.361 0.873 0 40 CCAB OCCc1cc([C@@H]2CN(CC3CC3)CCO2)n[nH]1 72383321 LOGYWGSLTMTVHQ-ZDUSSCGKSA-N 251.330 0.728 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CO 218467707 LZNHYMKJECPUMQ-TUAOUCFPSA-N 289.784 0.930 0 40 CCAB Cc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1N 217416963 SPERGAAPXBAMAQ-WDEREUQCSA-N 256.327 0.147 0 40 CCAB CCOC[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218017191 XWFDPLGRPJXWEH-AVGNSLFASA-N 269.366 0.931 0 40 CCAB CC(C)N(C)CC(=O)N[C@H](C(N)=O)c1ccc(F)cc1 137108143 BLFLRZLVVBWYMX-ZDUSSCGKSA-N 281.331 0.809 0 40 CCAB COC(=O)COC(=O)c1snnc1-c1cccnc1 223853050 ZYRCCJQORYHIOJ-UHFFFAOYSA-N 279.277 0.930 0 40 CCAB CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1cccs1 48748204 YJJCJHPTXJTEDY-HTQZYQBOSA-N 283.353 0.117 0 40 CCAB CN1CCO[C@@H](C(=O)N2C[C@H]3CC=CC[C@H]3C2)C1 81454348 YVJRAZXILDXLND-FRRDWIJNSA-N 250.342 0.742 0 40 CCAB COCCN1CCN(Cc2c[nH]nc2C(C)(C)C)CC1=O 97235611 AEYDCLBMEVZVKF-UHFFFAOYSA-N 294.399 0.998 0 40 CCAB c1cnc(NC[C@H]2CO[C@]3(CNCCOC3)C2)cn1 96078482 JFZWVWXIZGDYGZ-AAEUAGOBSA-N 264.329 0.284 0 40 CCAB CCn1ncc2c1[C@@H](COC)CN(S(=O)(=O)CC)C2 96060170 CTCXFXJSAMQEKT-LLVKDONJSA-N 287.385 0.798 0 40 CCAB Cc1ncnc2c1CCN(C(=O)c1cnccn1)CC2 96058593 KMIONTGETADZPB-UHFFFAOYSA-N 269.308 0.816 0 40 CCAB O=c1c2c(nc(C3CC3)n1C[C@@H]1CCCO1)CCNC2 96516490 UDVXTVUPJMGWGD-NSHDSACASA-N 275.352 0.945 0 40 CCAB CCS(=O)(=O)C[C@]1(C(C)(C)C)OC[C@H](CO)O1 96531895 IXSFMRWOUUKAOH-ONGXEEELSA-N 266.359 0.571 0 40 CCAB COc1ccccc1C(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1 257335546 YKPWVGAADMBYGY-VXGBXAGGSA-N 278.308 0.017 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(Cc2ccc(OC)cc2)C1 257312230 UMYBKRXXPAYUIB-CQSZACIVSA-N 291.395 0.805 0 40 CCAB CC(=O)N1CC2(CCN(CC(=O)O)CC2)C[C@@H](O)C1(C)C 257287425 PPXXKRGJSWWDLL-GFCCVEGCSA-N 298.383 0.545 0 40 CCAB COCC1(C(=O)N2CCC[C@H](CC(N)=O)C2)CCC1 252498464 RCRPQCGHGGEURO-LLVKDONJSA-N 268.357 0.917 0 40 CCAB Cc1nc(O)cc([C@@H]2COCCN2C(=O)c2ccon2)n1 257283457 OYKINXBVCJTKGU-NSHDSACASA-N 290.279 0.692 0 40 CCAB CCN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@H]1O 575421495 QTUWFFYXNMDKJI-QWHCGFSZSA-N 287.356 0.806 0 40 CCAB COC[C@]1(CC(N)=O)CCCN1C(=O)c1coc(C)n1 585275907 AXTKSWBERRYTRF-CYBMUJFWSA-N 281.312 0.480 0 40 CCAB Cc1cccnc1NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 45565174 SSEHKEMIJQETSK-LLVKDONJSA-N 297.380 0.447 0 40 CCAB O[C@H]1CCN(C2CCN(c3ncncc3F)CC2)C1 1776001104 JKXZSPRQNWBHPR-NSHDSACASA-N 266.320 0.651 0 40 CCAB C[C@@H](CNC(=O)c1cc[nH]n1)CC1(C)OCCO1 96418593 XIIWSCGJOWGQBJ-SECBINFHSA-N 253.302 0.929 0 40 CCAB COc1nn(C)cc1C(=O)N1CC(N2CCCC2)C1 912326486 SGQTZGKNHUMAEF-UHFFFAOYSA-N 264.329 0.349 0 40 CCAB CC1(C)O[C@@H](CO)[C@H]2OC(C)(C)O[C@@H](CO)[C@@H]2O1 14586402 UJZDNJFLAFORCI-AATLWQCWSA-N 262.302 0.011 0 40 CCAB O=C1CCOC[C@]2(CNC[C@H]2c2ccc(F)c(F)c2)N1 19293158 CNVCZCBTJQCODX-HZMBPMFUSA-N 282.290 0.927 0 40 CCAB CNC(=O)/C=C/CNC(=O)c1nnc(O)c2ccccc12 585150681 DDPZROMICJZCJT-QPJJXVBHSA-N 286.291 0.367 0 40 CCAB C[C@H](C(=O)N1CCSCC1)n1nc2c(cc1=O)CCC2 585150492 OHKPFXRIMBMZFW-SNVBAGLBSA-N 293.392 0.868 0 40 CCAB CCOC(=O)c1nnc(/C=C\c2cccs2)c(=O)n1N 33374215 BRZQHUZXSASBQK-WAYWQWQTSA-N 292.320 0.761 0 40 CCAB Cc1ncnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)c1C 1889095439 DPVCWZLAWPOYAV-CYBMUJFWSA-N 290.367 0.921 0 40 CCAB COC[C@H](O)CN1CCCC[C@H]1CN1CCOCC1 127211162 ITNJZGCMNRQLKR-UONOGXRCSA-N 272.389 0.180 0 40 CCAB Cc1nc(CN2CCN(c3ncccn3)CC2)no1 32841202 JGMOVORVVYNGIL-UHFFFAOYSA-N 260.301 0.490 0 40 CCAB O=C1CC[C@@H](NC(=O)COc2ccccc2F)C(=O)N1 89754699 MBEQZJBREQKRGB-SECBINFHSA-N 280.255 0.126 0 40 CCAB CCCS(=O)(=O)NCc1nnnn1-c1cccc(F)c1 10594555 NWNSZHQJIWICIM-UHFFFAOYSA-N 299.331 0.631 0 40 CCAB Cc1ccc(=O)n(CC(=O)NCc2cccs2)n1 44394618 XVMLSGCJNSNKJK-UHFFFAOYSA-N 263.322 0.930 0 40 CCAB Cc1nccc(O[C@H]2CCN(S(=O)(=O)N(C)C)C2)n1 575612289 KZZBRWZDMOYUHP-JTQLQIEISA-N 286.357 0.045 0 40 CCAB CCCNC(=O)CN1CCN(Cc2c(C)noc2C)CC1 40465896 WAAIUSAVJBMKAW-UHFFFAOYSA-N 294.399 0.935 0 40 CCAB CCN1C(=O)C(=O)N(Cc2cnn(-c3ccccc3)n2)C1=O 40543078 JXEXMXLFRNIADQ-UHFFFAOYSA-N 299.290 0.578 0 40 CCAB COCCN1C[C@@H](C(=O)NCc2ccccc2F)CC1=O 32796777 WMZIZWHLVZHVPC-LBPRGKRZSA-N 294.326 0.937 0 40 CCAB COCC[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O 52784131 PYHBEFNUFXQPOV-SNVBAGLBSA-N 295.291 0.677 0 40 CCAB Cn1ccnc1Sc1ccc(S(N)(=O)=O)cn1 481419 ZOQFIMFLUVZTKD-UHFFFAOYSA-N 270.339 0.614 0 40 CCAB CC(=O)N[C@H](C)C(=O)NC[C@@H](CC(C)C)N1CCOCC1 23098412 QARSSUBXPJCGRE-TZMCWYRMSA-N 299.415 0.374 0 40 CCAB Cc1ccc(CN(C)CN2C(=O)C(=O)N(C)C2=O)cc1 23623631 WBACFXABPDRFAB-UHFFFAOYSA-N 275.308 0.805 0 40 CCAB O=C1c2ccccc2C(=O)N1CN1CCC[C@@H](O)C1 23623722 IFKKKEPNLLTTNE-SNVBAGLBSA-N 260.293 0.697 0 40 CCAB C[C@@H](C(=O)N(C)Cc1cccnc1)S(C)(=O)=O 47702220 QMBYJYSHGJSLAM-VIFPVBQESA-N 256.327 0.473 0 40 CCAB CCc1nc(N)nc(N)c1-c1ccc2nnn(O)c2c1 1591463 BLZRHAHPFSQXKH-UHFFFAOYSA-N 271.284 0.852 0 40 CCAB C[N+](=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c1 3886864 GQAJWVCFHDRARN-LLVKDONJSA-O 299.328 0.965 0 40 CCAB CN1CC[C@H](N2CCC[C@H](COc3ncccn3)C2)C1=O 1848766356 PRTSTGMHKQWTLC-STQMWFEESA-N 290.367 0.798 0 40 CCAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCC[C@H](O)C1)C2=O 35336385 PLVSMKDLDWVJDK-XUJVJEKNSA-N 295.383 0.901 0 40 CCAB O=C(O)[C@@H]1CSCN1C(=O)[C@H]1CCC(=S)N1 8665681 OIMCSGSSFQEAGC-RITPCOANSA-N 260.340 0.052 0 40 CCAB O=C(O)CCCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 104569337 FOHSNFBJZWGBMS-XFFJFQIUSA-N 253.254 0.014 0 40 CCAB C[C@@H]1COCCN1C(=O)CNC(=O)NCc1ccccc1 25139743 BPDJXHRTSHWTII-GFCCVEGCSA-N 291.351 0.733 0 40 CCAB CC(=O)OCC1=C(COC(C)=O)[C@H]2O[C@H]1[C@@H]1OC(=O)O[C@@H]12 104151408 XFKUNVIPZIPLFU-KKOKHZNYSA-N 298.247 0.094 0 40 CCAB CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(O)nn1 44955769 PRFDLRSINJKTTA-VIFPVBQESA-N 266.301 0.073 0 40 CCAB CCn1ncc(C(=O)Nc2cn(C)nc2C(N)=O)c1C 2782363 IWGWYZCJBRBGLT-UHFFFAOYSA-N 276.300 0.296 0 40 CCAB CCn1ncc(S(=O)(=O)NCc2cnn(C)c2C)c1C 2803626 YHIZANJUJYQHJK-UHFFFAOYSA-N 297.384 0.732 0 40 CCAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCNCC1 12396409 ZHVWULMGBIEEOI-UHFFFAOYSA-N 294.327 0.489 0 40 CCAB COC(=O)CN(C)C(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 100260094 QDUAMVPKOPDHKU-ZIAGYGMSSA-N 283.324 0.740 0 40 CCAB CNC(=O)CCNC(=O)NCc1ccccc1F 48355031 IMHHCPAFDFMXRG-UHFFFAOYSA-N 253.277 0.761 0 40 CCAB C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N1CCNC(=O)C1 12816230 VWHAICXAFXRJGN-MNOVXSKESA-N 293.342 0.823 0 40 CCAB CN(C)c1nccc(N2CCN(c3cnn(C)c3)CC2)n1 80606376 QJTMSDRPIWQJIL-UHFFFAOYSA-N 287.371 0.603 0 40 CCAB Cc1nc(N)sc1S(=O)(=O)NC[C@H]1CCCO1 69365048 VVMGQQAAHMOVDE-SSDOTTSWSA-N 277.371 0.491 0 40 CCAB NC(=O)c1ccc(C(=O)OCCNc2ncccn2)cc1 69591101 FBCCDXKQKGBUEO-UHFFFAOYSA-N 286.291 0.844 0 40 CCAB CC1CCN(C[C@H](O)CN2C(=O)CCC2=O)CC1 71898291 KOMKICVYNCKZMW-NSHDSACASA-N 254.330 0.228 0 40 CCAB Cc1cn2nc(N(CCO)CCCO)sc2n1 72301718 DNQLBROYDCRZTI-UHFFFAOYSA-N 256.331 0.280 0 40 CCAB CC(=O)N[C@H](C)C(=O)N1CCC(c2cc(C)n[nH]2)CC1 95465398 WJUNZWNZZBMSOX-SNVBAGLBSA-N 278.356 0.949 0 40 CCAB C[C@@H](CNC(=O)Nc1ccc(=O)n(C)c1)N1CCOCC1 95954516 DUPPNXHOBKPIOK-NSHDSACASA-N 294.355 0.228 0 40 CCAB O=C(Nc1cccnc1-n1cccn1)[C@@H]1COCCO1 25012524 PCYUVBGEOURVDD-NSHDSACASA-N 274.280 0.621 0 40 CCAB CC(=O)N1CCC[C@H](Cc2ccc(C(=O)N(C)C)nn2)C1 72381103 YTKJGSCNYAABFT-GFCCVEGCSA-N 290.367 0.979 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2coc(C)n2)CCN1C(C)C 72350937 KXCNZOHGQZGIRI-GFCCVEGCSA-N 294.355 0.264 0 40 CCAB O=C(C1CCCCC1)N(CCO)[C@H]1CCS(=O)(=O)C1 217343973 WDWAIDWQCPUSLF-LBPRGKRZSA-N 289.397 0.575 0 40 CCAB CCn1cc(C(=O)NCCCN(C)C)c2n[nH]c(=O)c-2c1 42380703 ZDYDQNDMJFPSBE-UHFFFAOYSA-N 291.355 0.378 0 40 CCAB COc1cccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 85468648 NBCDRFLWZWYOSD-NQBHXWOUSA-N 265.309 0.557 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1cccc(O)c1 40267649 WPZIYVNNFDOYPE-UHFFFAOYSA-N 265.313 0.399 0 40 CCAB CS(=O)(=O)N1CC[C@]2(C[C@H](Oc3ccccn3)CO2)C1 96107664 KFSUTXRHNIYTRT-AAEUAGOBSA-N 298.364 0.653 0 40 CCAB COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)N(C)C 96056509 KVOCHWCVUFPSBE-GHMZBOCLSA-N 269.345 0.380 0 40 CCAB CNC(=O)[C@@H](CC(C)C)NC(=O)c1cccc2nn[nH]c12 97103826 AKLNVHBGJYIJJI-LLVKDONJSA-N 289.339 0.848 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(C(=O)c1ccncn1)C2 247915766 BHRKSRBWTNXAMG-SNVBAGLBSA-N 263.297 0.497 0 40 CCAB CS(=O)(=O)N1CC[C@]2(c3ccccc3)CCNC[C@@H]12 247537158 QVSSKRKGXGIPSJ-KGLIPLIRSA-N 280.393 0.952 0 40 CCAB Cn1cccc1C(=O)NCC[C@H]1CNCc2ccnn21 248143414 REBWLCOZDQSFPG-NSHDSACASA-N 273.340 0.686 0 40 CCAB CCOCC(=O)N1CCO[C@H](c2nc(C)cc(O)n2)C1 257311401 UJGVKBFAZDFZAC-JTQLQIEISA-N 281.312 0.427 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(CO)C(=O)O 252515014 FTMADECGCVDSAP-UMNHJUIQSA-N 288.296 0.399 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCCn2nc(C)cc2C)[C@H]1O 257277573 NYMTWAKLAVSTSY-UMVBOHGHSA-N 295.383 0.935 0 40 CCAB O=C(c1cncnc1O)N1CCC(c2cnccn2)CC1 257300277 RTSGYAPPRWZXSF-UHFFFAOYSA-N 285.307 0.992 0 40 CCAB C[C@@H]1C[C@@H]1N1C[C@@H](N2C(=O)[C@@H]3CCCN3C2=O)CC1=O 253432953 QDJVRCMZBRSFDN-RCWTZXSCSA-N 277.324 0.422 0 40 CCAB CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1cccnc1 585295175 OLHICYCENWEEFF-RQJABVFESA-N 266.341 0.005 0 40 CCAB CNC(=O)CC[C@@]1(O)CCCN(c2ncccn2)C1 585276543 PNTWLSHDWUFCII-ZDUSSCGKSA-N 264.329 0.334 0 40 CCAB O=C(O)c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2 888106913 CKLGTKCOCJJVKT-SSDOTTSWSA-N 270.310 0.430 0 40 CCAB CN(C)c1ccc(C(=O)N2CCSCC2)nn1 77426609 SCPIQBJCLGVUDB-UHFFFAOYSA-N 252.343 0.732 0 40 CCAB CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=N)N)C[C@@H]2C1 1888940419 LRTVXPLELBXLNS-DTORHVGOSA-N 254.334 0.679 0 40 CCAB CC(C)(C)c1nc2ccccc2c2nn(CC(N)=O)c(=O)n12 12145242 SRHLHGPDYNLQFX-UHFFFAOYSA-N 299.334 0.827 0 40 CCAB Cn1c(=O)c2nc([C@H](O)c3ccccc3)[nH]c2n(C)c1=O 17299802 QAMPCORZUWSJPC-SNVBAGLBSA-N 286.291 0.042 0 40 CCAB CCc1n[nH]c(SCC(=O)Nc2nncs2)n1 18093780 YYACCIOCSBFDTN-UHFFFAOYSA-N 270.343 0.949 0 40 CCAB C1CO[C@@H](CN2CCN(C[C@H]3CCCO3)CC2)C1 19365945 HELLWHMNJKRRLE-ZIAGYGMSSA-N 254.374 0.962 0 40 CCAB O=C(C1CN(c2cc(-n3cncn3)ncn2)C1)N1CCCC1 575605530 QYPIFEBOLSTVJG-UHFFFAOYSA-N 299.338 0.116 0 40 CCAB Cc1cc(C)nc(N2CCN(S(=O)(=O)C(C)C)CC2)n1 1252475856 JNHRFUBLHXHUMS-UHFFFAOYSA-N 298.412 0.954 0 40 CCAB COc1ccc(S(=O)(=O)N2CCO[C@H](CN)C2)cc1 11887510 SOTUFPWGOFEGIP-LLVKDONJSA-N 286.353 0.043 0 40 CCAB O=C(c1ccco1)N1CCC(N2C(=O)COC2=O)CC1 244983762 IQDJXIGRHRMIOZ-UHFFFAOYSA-N 278.264 0.863 0 40 CCAB CCOc1ccc2nnc(CNC(=O)c3ccccn3)n2n1 245053550 OZNSFPQUSHTGIA-UHFFFAOYSA-N 298.306 0.848 0 40 CCAB O=C(Cc1ccsc1)N1CC(N2C(=O)COC2=O)C1 252552205 URGVLPJHVGAILZ-UHFFFAOYSA-N 280.305 0.480 0 40 CCAB CCOC(CNc1ncnc2c1nnn2C)OCC 5442424 YFIQPJULIRHYAH-UHFFFAOYSA-N 266.305 0.569 0 40 CCAB O=C(NCc1n[nH]c(=O)c2ccccc12)c1ccc(O)nn1 44059479 SCSIYKYTPCGPAQ-UHFFFAOYSA-N 297.274 0.349 0 40 CCAB O=C(c1cnccn1)N1CCN(CC(F)(F)F)CC1 44448760 VLFHBJHKXIXGCH-UHFFFAOYSA-N 274.246 0.797 0 40 CCAB O=C(C[C@H](NCCCO)C(=O)O)Nc1cccc(F)c1 5258688 UYAQPSPJNSSWQL-NSHDSACASA-N 284.287 0.580 0 40 CCAB C/C=C/C(=O)O[C@H](C)[C@H](O)/C=C/[C@@H](O)[C@H]1CCC(=O)O1 2332241748 AXUVDXNZZQMYGZ-BGQAUDNTSA-N 284.308 0.478 0 40 CCAB CS(=O)(=O)NC(=O)c1cccc(Nc2ncccn2)c1 42280671 KSHUUSKHZWHTAO-UHFFFAOYSA-N 292.320 0.910 0 40 CCAB CN(CC(=O)NCCn1ccnn1)c1ccccc1 96007821 FVYRHRXWCQJJKD-UHFFFAOYSA-N 259.313 0.531 0 40 CCAB O=C(NC[C@H]1CN2CCC[C@H]2CO1)c1ccccn1 106166531 ROZUEPKSVFPYDU-RYUDHWBXSA-N 261.325 0.675 0 40 CCAB Cc1nnc(NC(=O)NC[C@H]2CN3CCC[C@H]3CO2)s1 106167226 DIGSFBBZWDVKBF-UWVGGRQHSA-N 297.384 0.831 0 40 CCAB CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)CCC1=O 77992870 CXWNGYOBBWSECA-SSDOTTSWSA-N 270.720 0.466 0 40 CCAB Cc1ccc(O)c(C(=O)N[C@H]2CC[S@@](=O)C2)c1 78994551 ORKLPVXUXWDVIQ-XYZCENFISA-N 253.323 0.951 0 40 CCAB COC(=O)c1ccc(O)c(NC(=O)CSC(N)=O)c1 1666241 KITKVLWHCPKKMU-UHFFFAOYSA-N 284.293 0.929 0 40 CCAB Cn1ncc(Cl)c1C(=O)Nc1cnn(C)c1C(N)=O 2766835 AZESUGUNZFWGGO-UHFFFAOYSA-N 282.691 0.158 0 40 CCAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCN1CCCC1 4552641 MMFNJSOCHQDBHI-RNJOBUHISA-N 260.337 0.889 0 40 CCAB CN(C)CCCn1c(N)c(C(N)=O)sc1=S 6668044 UVONNMUSZVSYPX-UHFFFAOYSA-N 260.388 0.912 0 40 CCAB COCCN(C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1 27362276 MJXNROKGTAJHAJ-JTQLQIEISA-N 272.370 0.973 0 40 CCAB CC(C)S(=O)(=O)[C@H](C)C(=O)N[C@H](C(=O)O)C(C)(C)C 89890963 LDPNPDALJOAZEJ-RKDXNWHRSA-N 293.385 0.814 0 40 CCAB Cc1cc(C)c(CNC(=O)c2nccnc2N)c(=O)[nH]1 10228452 YIYTVWFLIQLQNH-UHFFFAOYSA-N 273.296 0.294 0 40 CCAB CCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)CC 45165132 DVTAVUQIRZRRTN-CYBMUJFWSA-N 296.392 0.899 0 40 CCAB CSc1nnc(SCC(=O)NC(N)=O)s1 36812687 FOWXRXVMHJJQIL-UHFFFAOYSA-N 264.357 0.547 0 40 CCAB CCN1C[C@H](C(=O)NCCCn2nc(C)cc2C)CC1=O 46141932 JZKINIJTCQLYNE-CYBMUJFWSA-N 292.383 0.875 0 40 CCAB CN(CCOc1ccc(Cl)cc1)C(=O)[C@H]1C[C@@H](O)CN1 37799230 PXHYSOSCUYXWHK-DGCLKSJQSA-N 298.770 0.900 0 40 CCAB CCN1C(=O)/C(=C/N(C)C)S[C@@H]1Nn1cnnc1 12336396 WHTMYUJZGDJECI-DAGBOUIGSA-N 268.346 0.104 0 40 CCAB O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccn[nH]1 37430662 MYUWNLABIHVYKB-LLVKDONJSA-N 259.265 0.835 0 40 CCAB COc1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cn1 48251498 JGSXQMJXDZRBHQ-VIFPVBQESA-N 285.325 0.399 0 40 CCAB C[C@@H]1CN(C(=O)CSc2nnnn2C2CC2)C[C@@H](C)O1 12777453 OMZUIXFBRYKZLJ-RKDXNWHRSA-N 297.384 0.736 0 40 CCAB COCCNS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1 12761781 VTKBFLBJYVVUAU-UHFFFAOYSA-N 298.364 0.504 0 40 CCAB O=C(NCC1CC1)[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]1O2 107263690 XHLYAFAIAPYLOI-YNEHKIRRSA-N 288.351 0.597 0 40 CCAB COc1ccc(CCC(=O)N2CCNC(=O)C2)cc1OC 12932989 OGSZUAGNZFPJMR-UHFFFAOYSA-N 292.335 0.595 0 40 CCAB CN(C)C(=O)c1cccc(N2CCCS2(=O)=O)c1 12911655 SBQQZWICEAVEMN-UHFFFAOYSA-N 268.338 0.928 0 40 CCAB CCc1nc(NC(=O)[C@H]2C[C@@H](O)CN2)sc1C 49184658 HMGNNHHMWHPDPI-VXNVDRBHSA-N 255.343 0.675 0 40 CCAB CCN1C(=O)N(CC)[C@H](OC(C)=O)[C@@H]1OC(C)=O 13552570 CMBOMSKDSWNIAR-AOOOYVTPSA-N 258.274 0.542 0 40 CCAB COCCN(CC(=O)O)C(=O)[C@@H]1COc2ccccc2C1 49606546 WIXXXIBWHWWHLP-LBPRGKRZSA-N 293.319 0.797 0 40 CCAB COC(=O)C[C@H]1S/C(=C/C(=O)N2CCCCC2)NC1=O 5241802 GKBHPSLXQJFXRU-NCXKZPMSSA-N 298.364 0.635 0 40 CCAB CS(=O)(=O)N1CCCN(C(=O)c2cc[nH]c2)CC1 75039565 FWRGGJRSTKRIOU-UHFFFAOYSA-N 271.342 0.122 0 40 CCAB COc1cc(CNCCO)cc(Cl)c1OCC(=O)O 62717111 KPKQQYNIDIJOCW-UHFFFAOYSA-N 289.715 0.894 0 40 CCAB O=C(NCCNC(=O)c1cnccn1)c1ccccc1 7871421 GLVKKWFVHDGEQE-UHFFFAOYSA-N 270.292 0.636 0 40 CCAB CN(C[C@H]1CN(C[C@@H]2CCOC2)CCO1)c1cccnn1 83859247 LVUWHKZBLCJIBS-KBPBESRZSA-N 292.383 0.650 0 40 CCAB COc1cc(C(=O)OCC(N)=O)cc2c1OCCO2 7939008 ICYFORCFASSCHX-UHFFFAOYSA-N 267.237 0.109 0 40 CCAB O=C(O)C[C@H]1CN(C(=O)c2ccc3c(c2)CCO3)CCO1 91292701 OSGZAROHQHCBJP-LBPRGKRZSA-N 291.303 0.937 0 40 CCAB CCS(=O)(=O)CC(=O)N1CCC[C@@H](n2ccnc2C)C1 70011699 MWFRCHDDDABBGB-GFCCVEGCSA-N 299.396 0.790 0 40 CCAB CN1CCN(CC2CCN(CCC(=O)O)CC2)CC1 69840768 MKNOIPLVYSVGNX-UHFFFAOYSA-N 269.389 0.421 0 40 CCAB CNC(=O)NC(C)(C)C(=O)NCc1c(C)cc(C)[nH]c1=O 75122295 DCEJPHKRMQIBKS-UHFFFAOYSA-N 294.355 0.316 0 40 CCAB CCCn1nc(C(=O)N[C@H]2CC[C@H](C(=O)O)C2)ccc1=O 97055676 WBVAXVCVOXJMFY-UWVGGRQHSA-N 293.323 0.636 0 40 CCAB CS(=O)(=O)CC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O 75122363 RFUZJYGKHJVOIJ-UHFFFAOYSA-N 298.242 0.377 0 40 CCAB CN1CC[C@@H](NC(=O)c2cc(C(C)(C)C)nn2C)C1=O 97002369 ZREPTYYXYCLMSB-SECBINFHSA-N 278.356 0.678 0 40 CCAB COC[C@H](C)S(=O)(=O)N1C[C@H]2CCCN2C[C@@H]1C 72287564 FPSBMJJULBBPPA-SDDRHHMPSA-N 276.402 0.520 0 40 CCAB Cc1cc(OCC(=O)N[C@@H]2CCc3nccn3C2)no1 72278617 CVPZJTULPHBXDI-SNVBAGLBSA-N 276.296 0.690 0 40 CCAB O=C(NC[C@@H](O)CO)c1ccccc1OC[C@H]1CCCO1 84500099 VKHBZUGWHQAJIR-VXGBXAGGSA-N 295.335 0.327 0 40 CCAB COc1cccc([C@H](O)Cn2cc(Cl)c(=O)[nH]c2=O)c1 72914763 MVEGWOYLSRAGQG-LLVKDONJSA-N 296.710 0.932 0 40 CCAB COc1cc(O)c2c(c1C)[C@H](C)[C@@](O)(CO)OC2=O 36378948 FQHKKOGWSXLRAC-WPPNPWJKSA-N 268.265 0.664 0 40 CCAB biogenic,in-vitro CC(C)Oc1nc(Cl)nc(N2CCNCC2)n1 72417739 IFECNYKPKLWBHD-UHFFFAOYSA-N 257.725 0.722 0 40 CCAB Nc1ncc2c(n1)CN(c1ccc3c(c1)OCCO3)C2=O 41123027 RQBDYSUWGQVWLN-UHFFFAOYSA-N 284.275 0.990 0 40 CCAB Cn1nc(OCc2cn(CC(=O)O)nn2)c2ccccc21 225770499 RKEWWTGFWIHWSZ-UHFFFAOYSA-N 287.279 0.828 0 40 CCAB Cc1oncc1C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1 96182382 UYNOQNUNIQRQNK-TXEJJXNPSA-N 299.334 0.981 0 40 CCAB CC(C)c1nsc(N2CCOC[C@@H]2C(N)=O)n1 97371952 ADSVHHTYZMUQTI-SSDOTTSWSA-N 256.331 0.352 0 40 CCAB CCOCCN1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 96064501 ORIDGFHBGICIEE-MGPQQGTHSA-N 298.383 0.381 0 40 CCAB CN(C)C(=O)[C@@H]1CN(CC2CCOCC2)Cc2cncn21 247955855 CTTQSSRFTFGBNF-AWEZNQCLSA-N 292.383 0.755 0 40 CCAB CCO[C@H]1CCOC2(C1)CN(C(=O)c1ccn(C)n1)C2 248115583 INUMFONSUABKGD-NSHDSACASA-N 279.340 0.830 0 40 CCAB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CO)C(=O)O)cc1 242687658 UNDICQXCDFAAKR-NQBHXWOUSA-N 284.333 0.569 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CO)C(=O)O)cc1 252515352 IWSPNPHDONFCQO-MBNYWOFBSA-N 298.360 0.823 0 40 CCAB CN(C)S(=O)(=O)N1CCC[C@@H](c2ccnc(O)n2)C1 257255321 KHARUXOBYRLFEI-SECBINFHSA-N 286.357 0.168 0 40 CCAB Cn1nccc1C(=O)N1CCO[C@@H](Cc2cccnc2)C1 257340186 ZEYLUWFFIGCQFS-ZDUSSCGKSA-N 286.335 0.899 0 40 CCAB Cc1cnc(C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)cn1 69601924 YHGMGMOGDZUIBG-VXGBXAGGSA-N 276.340 0.378 0 40 CCAB CC[C@@H](C)NC(=O)CN1CCCC[C@@H]1C(=O)OC 44890624 AMXTWFMKEOLBGY-GHMZBOCLSA-N 256.346 0.929 0 40 CCAB NC1CCN(Cc2cc(=O)n3ccsc3n2)CC1 36754705 FCJWVFNQGOAQPP-UHFFFAOYSA-N 264.354 0.679 0 40 CCAB Cc1cnc(OC[C@@H]2CCCN(CC(N)=O)C2)nc1 1776000485 ISCFYLBGTHNCFB-LLVKDONJSA-N 264.329 0.361 0 40 CCAB O=C(O)CCCNC(=O)Cc1ccc2c(c1)OCO2 82241825 UZKLFXDMRNBEEB-UHFFFAOYSA-N 265.265 0.939 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@@H](Oc2nccs2)C1 585320659 MYNOYSJYLDEOCU-MRVPVSSYSA-N 282.325 0.741 0 40 CCAB CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2ccccc2)[S@]1=O 5602244 ZRMMEMKMDKEFLL-ZUOKHONESA-N 293.348 0.877 0 40 CCAB NC[C@H]1CN(S(=O)(=O)c2ccc(Cl)s2)CCO1 11887596 RAAFYAKEQVNQSZ-ZETCQYMHSA-N 296.801 0.750 0 40 CCAB Cc1cc(CNC(=O)c2c(C(=O)O)cnn2C)n(C)n1 12397488 XNLYHYYCRXLEGW-UHFFFAOYSA-N 277.284 0.090 0 40 CCAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1 12505729 CRPBDUGINPBDOJ-UHFFFAOYSA-N 271.294 0.594 0 40 CCAB Cc1cc(CNC(=S)NC(=O)c2ccnn2C)n(C)n1 17022922 NVBNVTJATYSBCC-UHFFFAOYSA-N 292.368 0.267 0 40 CCAB Cn1cccc1[C@@H]1NC(=O)[C@@H](c2cccn2C)NC1=O 17140168 OXEWTIZRMDWLBU-TXEJJXNPSA-N 272.308 0.392 0 40 CCAB CCN1c2ncccc2C(=O)NC12CCN(C(C)=O)CC2 19528296 XHYLJOHNDIDSCZ-UHFFFAOYSA-N 288.351 0.990 0 40 CCAB CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2 13995566 ACMDGSPYWCWTNH-ZETCQYMHSA-N 270.310 0.704 0 40 CCAB CCOc1ccc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1 15021526 QOSOPXPBMXWHEV-ZYHUDNBSSA-N 279.292 0.745 0 40 CCAB COCC(=O)N1CCC(Oc2ccnc(C)n2)CC1 585147032 TXHMWTWQYZAXKU-UHFFFAOYSA-N 265.313 0.801 0 40 CCAB COc1ccc(OC)c(CNC(=O)[C@H](C)NC(N)=O)c1 25824239 MFKPQMMRTANWND-QMMMGPOBSA-N 281.312 0.377 0 40 CCAB C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)N(C)C 7682486 ZGBLUUICWFHMCI-QMMMGPOBSA-N 293.352 0.937 0 40 CCAB COCCN[C@H]1CSC2(C1)CN(C(=O)C1=COCC1)C2 2056224419 IWIBIKGCQVSMAB-GFCCVEGCSA-N 298.408 0.613 0 40 CCAB Cc1ncnc2c1CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 1565542915 FSGNQSLBHCZIGL-IMRBUKKESA-N 273.336 0.605 0 40 CCAB O=S1(=O)C[C@H]2Sc3ncnc4ncn(c34)[C@H]2C1 9614893 FWTFLWHNCOSUFY-NTSWFWBYSA-N 268.323 0.270 0 40 CCAB NCc1nc(CCS(=O)(=O)c2ccccc2)no1 247703813 BYZHFFWSLZEYIL-UHFFFAOYSA-N 267.310 0.545 0 40 CCAB COC(=O)CNC(=O)/C=C/c1ccc2c(c1)CCO2 30771763 AFSIGNNGWREUGU-HWKANZROSA-N 261.277 0.924 0 40 CCAB CS(=O)(=O)NCCN1CCC(C2CCOCC2)CC1 104314226 OOVAIVLQKCUREY-UHFFFAOYSA-N 290.429 0.674 0 40 CCAB O=C(O)CCn1c(=O)[nH]c2sc3c(c2c1=O)CCC3 12409741 JQXAVQURIVQKPE-UHFFFAOYSA-N 280.305 0.715 0 40 CCAB CCOC(=O)CS[C@@H](C)C(=O)NC(=O)NC1CC1 12452159 NESGIFZMNOHAOH-ZETCQYMHSA-N 274.342 0.659 0 40 CCAB COC(=O)c1ccc2c(=O)n(CCN(C)C)c(O)nc2c1 24839854 KXRHRKDZGGUGJI-UHFFFAOYSA-N 291.307 0.450 0 40 CCAB CNS(=O)(=O)c1ccc(OCC(=O)OC)c(Cl)c1 8091941 LLUZZUITPUWXOG-UHFFFAOYSA-N 293.728 0.800 0 40 CCAB Cn1c(Nc2ccccc2)c(C=O)c(=O)n(C)c1=O 44980235 CKTZCGDISVTAFK-UHFFFAOYSA-N 259.265 0.640 0 40 CCAB C[C@H](C(=O)N1CCN(c2ccccn2)CC1)n1cncn1 45169838 GSZBBOPFKXYRHJ-GFCCVEGCSA-N 286.339 0.583 0 40 CCAB O=C(CN1CCC[C@H](c2ccn[nH]2)C1)NC[C@H]1CCOC1 106901911 IQRFJLFYQMZIGO-OLZOCXBDSA-N 292.383 0.742 0 40 CCAB CC[C@H](C)NC(=O)CN1CCC2(CC1)OCCO2 45749011 HTBSRMKBTJSYFF-NSHDSACASA-N 256.346 0.740 0 40 CCAB C[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2 3259927 KIGRWDOPPTVSFA-LURJTMIESA-N 251.242 0.411 0 40 CCAB CCNC(=S)NNC(=S)NC[C@H]1CCCO1 3332632 ARXGRCPZANZBKZ-SSDOTTSWSA-N 262.404 0.029 0 40 CCAB C[C@@H](Nc1ncnc2c1cnn2C)c1nncn1C 48337094 WKPCIKBYQFSVTN-SSDOTTSWSA-N 258.289 0.665 0 40 CCAB NC(=O)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O 13207130 AZZZUQOMCOVRSJ-UHFFFAOYSA-N 298.302 0.902 0 40 CCAB O=S1(=O)CCN(c2nccc(-c3ccncc3)n2)CC1 96153328 ICVCNPGAAAZJCV-UHFFFAOYSA-N 290.348 0.773 0 40 CCAB COc1ccc(CCNC(=O)Cn2cnnn2)cc1OC 49931681 ZSOGJXUDVJHKJL-UHFFFAOYSA-N 291.311 0.049 0 40 CCAB Cc1ccc(CNCCNC(=O)c2nonc2N)s1 4488610 UUFFKBCDIPCVIA-UHFFFAOYSA-N 281.341 0.541 0 40 CCAB CCOC(=O)C1=C(CN(CC2CC2)C2CC2)NC(=O)NC1 65541549 FVISMNVEBHFKOM-UHFFFAOYSA-N 293.367 0.991 0 40 CCAB C[C@H]1CCCN(C(=O)COC(=O)C2=COCCO2)C1 4922792 KPVYSTPSCYHQPD-JTQLQIEISA-N 269.297 0.676 0 40 CCAB Cn1cccc1C(=O)N1CCO[C@@H](CC(=O)O)C1 91292447 WFHAUCMHAUQASA-VIFPVBQESA-N 252.270 0.341 0 40 CCAB O=C(NCCCN1CCOCC1)c1nccs1 82269482 JIQJUPVJTVHSNW-UHFFFAOYSA-N 255.343 0.595 0 40 CCAB COc1cc(C(=O)N2CCNC(=O)[C@@H]2C)ccc1C 72096466 SLSNVTFXCODSOP-JTQLQIEISA-N 262.309 0.964 0 40 CCAB O=C(C[C@@H](C(=O)O)N1CCNCC1)c1ccccc1 68605294 ZQSBQYNQUYRRAK-LBPRGKRZSA-N 262.309 0.618 0 40 CCAB CN(C)C[C@@H]1CN(Cc2cccc(C(N)=O)c2)CCO1 69819910 QGWIVMZHXOSFLU-CQSZACIVSA-N 277.368 0.548 0 40 CCAB COc1ccnc(N2CCN([C@H]3CN(C)C[C@H]3C)CC2)n1 97033833 AWFVNQWEHNYLOI-OLZOCXBDSA-N 291.399 0.557 0 40 CCAB CN1CCO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2CO)C1 97097711 WXPZFINWGLTKFD-LSDHHAIUSA-N 290.363 0.435 0 40 CCAB CC(CO)(CO)NC(=O)c1ccc(Cl)c(F)c1 97098059 YOINBDWALZVCGK-UHFFFAOYSA-N 261.680 0.952 0 40 CCAB O=S(=O)(c1cccnc1)N1CCN2CCC[C@@H]2C1 72277734 WNRRPVVCAFOOAR-LLVKDONJSA-N 267.354 0.550 0 40 CCAB COC[C@](C)(CC(=O)O)NC(=O)Cc1cc(C)on1 95989837 PBKGNMDRIPAMSK-LBPRGKRZSA-N 270.285 0.522 0 40 CCAB NC(=O)[C@@H]1CCCN1C(=O)[C@H]1Cc2cc(F)ccc2O1 76990506 GAMGNCCGJASOHJ-CMPLNLGQSA-N 278.283 0.606 0 40 CCAB O=C1C[C@H](C(=O)Nc2ccccc2)n2ncnc2N1 66087756 BMXYZKMIWIZABY-SECBINFHSA-N 257.253 0.800 0 40 CCAB COC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 78325848 OCRTZQXJOINXFB-UHFFFAOYSA-N 272.326 0.472 0 40 CCAB COCC(=O)Nc1cccc(N2C(=O)[C@@H](C)NC2=S)c1 32778566 QUDQLGUOVWAPIW-MRVPVSSYSA-N 293.348 0.881 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CO 218538135 PPMBDLDMDCWVQA-SRVKXCTJSA-N 273.329 0.416 0 40 CCAB CN(C)c1cccc([C@@H]2CN(CC(N)=O)CCO2)n1 72385018 UHHDSXSERLLMHR-NSHDSACASA-N 264.329 0.006 0 40 CCAB Cc1nc([C@@H]2CCCN(CCO)C2)ncc1C(=O)N(C)C 72352000 AWCGUZOWYGTQTK-GFCCVEGCSA-N 292.383 0.659 0 40 CCAB CNC(=O)CNc1cncc(C2CCN(C(C)=O)CC2)n1 72365560 HIXKEROPAZASHR-UHFFFAOYSA-N 291.355 0.360 0 40 CCAB COc1ccccc1OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-] 43151909 QXNRRRMQEQGRQH-QMMMGPOBSA-N 288.212 0.859 0 40 CCAB C[C@@H](Cn1cccn1)N[C@@H](C)C(=O)N1CCOCC1 47944471 RWRDUVJIDOEWJO-RYUDHWBXSA-N 266.345 0.109 0 40 CCAB O=C(NCCc1ccccc1)C(=O)NCC[C@@H](O)C1CC1 77108278 OMSXAGSPZUSQJY-CQSZACIVSA-N 290.363 0.623 0 40 CCAB CCNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 223875845 IUHBLTTUBIZGRP-UHFFFAOYSA-N 288.344 0.723 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@H]2CN(Cc3ccccn3)C[C@H]1O2 96252798 KIULRWGLHSCOAF-HZSPNIEDSA-N 275.352 0.759 0 40 CCAB CS(=O)(=O)N1Cc2nccn2C[C@@H](Cn2cccn2)C1 96067075 OOGFIQBVMRHPCK-NSHDSACASA-N 295.368 0.171 0 40 CCAB CC(=O)NCc1nnn2c1CN(c1ncccn1)CCC2 96084708 UPCIDFZZNLUCCO-UHFFFAOYSA-N 287.327 0.115 0 40 CCAB CC(=O)N1CCO[C@@H]2CCN(Cc3cncn3C)CC[C@@H]21 96082299 ZBRCCLLBAJNSRH-LSDHHAIUSA-N 292.383 0.632 0 40 CCAB CC(C)CN1C[C@@H]2CN(C(=O)[C@H]3CCCO3)C[C@@H]2C1=O 96245270 PQXAGSUAHRNWCB-FRRDWIJNSA-N 280.368 0.738 0 40 CCAB O=C(NCC(F)F)[C@@H]1CN(c2ccc(F)cc2)CCN1 257212214 CCJVCXWVUNXEQZ-NSHDSACASA-N 287.285 0.985 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@H]1O 257321027 VZTJYCAWCAVDGQ-MGPQQGTHSA-N 294.351 0.292 0 40 CCAB CCNC(=O)[C@@H](C)NS(=O)(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 585142385 VLRLAFYWMUOZEC-RHYQMDGZSA-N 288.413 0.867 0 40 CCAB Cn1ncc2c(N3CCC(n4cncn4)CC3)ncnc21 65415580 ZMPBQYWVGMOEAU-UHFFFAOYSA-N 284.327 0.796 0 40 CCAB Cc1cnn(CC(=O)Nc2nnc(C3CC3)n2C)c1 585113318 ICSNSFVRTFFKKV-UHFFFAOYSA-N 260.301 0.836 0 40 CCAB COCCCNC(=O)c1c(N)cnn1CC(F)F 685936142 HAPTYGMMTZDXCT-UHFFFAOYSA-N 262.260 0.497 0 40 CCAB CC(C)(C)OC(=O)N[C@@H](Cc1ncc[nH]1)C(=O)O 44295092 IGFVLNAGEZUMMM-ZETCQYMHSA-N 255.274 0.930 0 40 CCAB in-vitro C[C@@H](NC(=O)NC1CC1)c1ccc(S(N)(=O)=O)cc1 17116613 BHHOTPGZDJBHGN-MRVPVSSYSA-N 283.353 0.857 0 40 CCAB Cc1cc(CNCC2CCN(CCO)CC2)no1 75602793 OLINEXLVFLKCMD-UHFFFAOYSA-N 253.346 0.777 0 40 CCAB Cc1ccc(-c2cnc(CNC(=O)c3n[nH]c(=O)[nH]3)o2)cc1 76089249 UDGIEUZKZARJCB-UHFFFAOYSA-N 299.290 0.991 0 40 CCAB CN1OC2(CC1=O)CN(Cc1nc3ccccc3n1C)C2 1549167260 NBQATKDMYVEQTJ-UHFFFAOYSA-N 286.335 0.921 0 40 CCAB CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H]1CCCNC1 22013935 YQCHKZLUQNZNET-BDAKNGLRSA-N 258.318 0.964 0 40 CCAB COCCN1C[C@@H](c2cc(=O)[nH]c(NC(C)C)n2)CC1=O 19450228 JQTLLKRUOXFESP-JTQLQIEISA-N 294.355 0.553 0 40 CCAB Cc1nc(CN2CCO[C@](C)(C(N)=O)C2)cs1 205679230 IWLFXOQLHAIHRQ-NSHDSACASA-N 255.343 0.528 0 40 CCAB CN(C(=O)CN1CCCC[C@H](N)C1=O)c1ccccc1 643613996 IEXFUWOZPNBKQT-ZDUSSCGKSA-N 275.352 0.989 0 40 CCAB O=C1[C@@H](N2CC[C@@H](O)C2)CCN1CC(F)(F)F 252516261 RAZRJYQEXIILOU-SFYZADRCSA-N 252.236 0.216 0 40 CCAB O=C1NC(=O)[C@@H]2CN(c3ncnc4ccccc34)C[C@@H]12 1888913568 KAZCYPDLJWJRSL-NXEZZACHSA-N 268.276 0.339 0 40 CCAB CC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1 418004 ZYAJTXDDEIVHJC-UHFFFAOYSA-N 281.385 0.992 0 40 CCAB C[C@H](O)[C@@H](NC(=O)c1cccc2cccnc12)C(=O)O 36972157 PDIXNYXFJGAINO-GZMMTYOYSA-N 274.276 0.799 0 40 CCAB COc1ccc(OC)c(NC(=O)[C@H]2CCC(=O)N2)c1 67849205 SUKPNLOYYLTMEN-SECBINFHSA-N 264.281 0.921 0 40 CCAB C[C@H](O)C[C@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1 13397854 CQXZVXNVRFIVCN-CBAPKCEASA-N 280.276 0.879 0 40 CCAB biogenic,in-vitro O=c1ccc(-n2cncn2)nn1Cc1ccccc1 40119264 FDBVJKWCNDQWIY-UHFFFAOYSA-N 253.265 0.872 0 40 CCAB Cn1c(=O)ccn(CC(=O)NCCC2=CCCCC2)c1=O 40513835 HLBAGFQOMSJPEK-UHFFFAOYSA-N 291.351 0.554 0 40 CCAB COc1cccc(CCNC(=O)[C@@H]2CCS(=O)(=O)C2)c1 40541042 VRYIZOPXZJJGSM-GFCCVEGCSA-N 297.376 0.789 0 40 CCAB CCCNC(=O)CN(C)C(=O)c1csc(NC(C)=O)n1 32913880 GBSAWOZKFPLPDB-UHFFFAOYSA-N 298.368 0.700 0 40 CCAB CCCS(=O)(=O)c1ccccc1C(=O)N[C@@H](C)C(N)=O 41786806 YBFVXJHURYBZHT-VIFPVBQESA-N 298.364 0.474 0 40 CCAB CN(CCc1ccccn1)C(=O)C1CCN(C(N)=O)CC1 54484801 SEPARLVKKQSZGZ-UHFFFAOYSA-N 290.367 0.873 0 40 CCAB C[C@@H](NCc1cncn1C)[C@@H](C)N1CCOCC1 105500317 TZVCTZRHOJSOLQ-VXGBXAGGSA-N 252.362 0.619 0 40 CCAB O=C1CN(C(=O)CN2CCC[C@H]2c2cccs2)CCN1 24232377 DCMLNFJZLSOUOJ-NSHDSACASA-N 293.392 0.843 0 40 CCAB COC(=O)[C@@H]1[C@H]2CCCN2C(C)(C)[C@@H]1C(=O)OC 54969049 QZOLDQZLTJTYLN-BBBLOLIVSA-N 255.314 0.821 0 40 CCAB O=C(O)[C@@H]1C[S@](=O)[C@@H]2c3ccccc3C(=O)N12 34770371 HNMCOFXJWRAKBU-RTEYPVDISA-N 251.263 0.357 0 40 CCAB O[C@@H]1[C@H](O)C=C2CCN3Cc4cc5c(cc4[C@@H]1[C@H]23)OCO5 3873173 XGVJWXAYKUHDOO-BQDHKBFISA-N 287.315 0.749 0 40 CCAB C[C@H](O)CNS(=O)(=O)c1cccc2nsnc12 35119282 HQIDJBYLSHUYJI-LURJTMIESA-N 273.339 0.350 0 40 CCAB COCCCNC(=O)C(=O)NCCC1CCCC1 8103452 SVEIILKVOQJLSC-UHFFFAOYSA-N 256.346 0.836 0 40 CCAB O=C1O[C@@H]2C[C@@H]1N(C(=O)/C=C/c1ccc3c(c1)OCO3)C2 101453034 YJQLRRJDECGQKU-BOCAPUTCSA-N 287.271 0.955 0 40 CCAB CC(=O)NCCNC(=O)Cc1cnn(-c2ccccc2)c1 27672100 SYVZPIBTKBKMCD-UHFFFAOYSA-N 286.335 0.667 0 40 CCAB C[C@@H](CNC(=O)Cn1cnnn1)N1CCc2ccccc21 44912743 ZRPWPZPFPAMDEM-NSHDSACASA-N 286.339 0.241 0 40 CCAB CC[C@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC 10386132 FFIQBUIDOCWWIM-QMMMGPOBSA-N 279.344 0.664 0 40 CCAB C[C@H](NC(=O)c1ccc(-n2cnnn2)cc1)[C@@H]1CCCO1 27867129 HIGXZEZJNOTACY-GWCFXTLKSA-N 287.323 0.960 0 40 CCAB COCCCN(C)C(=O)CNC(=O)COc1ccccc1 58005343 MFKDVUXSERKZJM-UHFFFAOYSA-N 294.351 0.677 0 40 CCAB CCOC(=O)c1cc(C(=O)OCC)c2nncn2c1N 2558773 ICDXOEBJPCEJHV-UHFFFAOYSA-N 278.268 0.665 0 40 CCAB COc1ccnc(N2CCC[C@H]2C(=O)N2CCOCC2)n1 46483971 NSAZCUZOSNHMPN-NSHDSACASA-N 292.339 0.313 0 40 CCAB CC(C)N1C[C@H](C(=O)Oc2cccc(C(N)=O)c2)CC1=O 51851759 WAFYAKPMZCSVGN-LLVKDONJSA-N 290.319 0.948 0 40 CCAB CCCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 2685428 BWIWWCXASIEURY-UHFFFAOYSA-N 269.326 0.935 0 40 CCAB Cc1ccnc2nc(C(=O)N3CCCC[C@@H]3C(=O)O)nn12 37437576 JMQLLHGDIPUUAZ-SECBINFHSA-N 289.295 0.512 0 40 CCAB CN(Cc1ccccc1N1CCCC1)S(N)(=O)=O 48331418 PXQSIOWSRNTPOE-UHFFFAOYSA-N 269.370 0.922 0 40 CCAB Cc1cc(NC(=O)N2CCN(S(C)(=O)=O)CC2)no1 12851937 RQFJGZHSSLKPGR-UHFFFAOYSA-N 288.329 0.092 0 40 CCAB O=C(Cc1cccc(O)c1)NCCCN1CCOCC1 48815999 NDBAAJMKHFYILN-UHFFFAOYSA-N 278.352 0.773 0 40 CCAB Cc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1CCO 3884297 ICIZSMZTAKEYEF-UHFFFAOYSA-N 262.265 0.707 0 40 CCAB NC(=O)CCN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 7206148 YAYVAWJDRQRHIY-CYBMUJFWSA-N 293.348 0.707 0 40 CCAB CNC(=O)c1nnn(-c2ccc(Br)cc2)c1N 9477122 QEWIQEYLOWAWRG-UHFFFAOYSA-N 296.128 0.972 0 40 CCAB CC[C@H]1CN(CC(=O)N2CCC2)CCN1CCOC 69840655 QNJRBDRDEKWDNE-ZDUSSCGKSA-N 269.389 0.261 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)C2CCOCC2)CC1 69923234 USNZZDVIAFOMKW-CYBMUJFWSA-N 270.373 0.328 0 40 CCAB Cc1cnn(CCNC[C@H](O)CN2C[C@H](C)O[C@H](C)C2)c1 72253946 VXPVSZPXTQKVFL-ZNMIVQPWSA-N 296.415 0.251 0 40 CCAB CCN1CCO[C@H](CNCCC(=O)Nc2cc(C)on2)C1 72268769 XLYPZPQSRHEUBQ-GFCCVEGCSA-N 296.371 0.622 0 40 CCAB COCCN(CCOC)C(=O)NC[C@@H]1CCCO1 95350781 KVHHFBFBLPUIBG-NSHDSACASA-N 260.334 0.470 0 40 CCAB C[C@@H]1CN(CCCCNS(=O)(=O)C2CC2)C[C@@H](C)O1 84706233 MJJDMXOPXYRXCU-VXGBXAGGSA-N 290.429 0.958 0 40 CCAB O=c1[nH]nc(Cn2nnc(-c3ccc(Cl)cc3)n2)[nH]1 95983938 VOURHCNGOAIYQV-UHFFFAOYSA-N 277.675 0.453 0 40 CCAB CCOC(=O)c1ccc(CN[C@@H]2CC(=O)N(C)C2)o1 95987725 QYMIZXMAKLNILH-SECBINFHSA-N 266.297 0.777 0 40 CCAB Cc1noc(CCCC(=O)N(C)C[C@@H](C)C(=O)O)n1 95970475 FTERBFVRDCIARC-MRVPVSSYSA-N 269.301 0.880 0 40 CCAB CC(=O)N1CC(=O)N(c2cccnc2)C[C@@]12CCNC2 306134778 NYCGLEBBUXAZNO-AWEZNQCLSA-N 274.324 0.009 0 40 CCAB CCc1nsc(N2CCN([C@@H]3C[C@H](C)OC3=O)CC2)n1 76063487 CODIYLDTXNDEAQ-VHSXEESVSA-N 296.396 0.927 0 40 CCAB O=C(CN1C(=O)CCC1=O)NCc1ccsc1 38586180 PRDOYIHQFWVRFC-UHFFFAOYSA-N 252.295 0.513 0 40 CCAB CCn1nc(C)c(S(=O)(=O)NCCCO)c1C 72239104 DNEFXKOUNSQURQ-UHFFFAOYSA-N 261.347 0.181 0 40 CCAB COCC(=O)N1CCC[C@@H](c2cccc(C(N)=O)n2)C1 72356554 CJOCSQHRVSMCAP-SNVBAGLBSA-N 277.324 0.533 0 40 CCAB CNC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)c1cccs1 48748202 YJJCJHPTXJTEDY-SFYZADRCSA-N 283.353 0.117 0 40 CCAB Cc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 40168835 KBJFNGBJRJDVJK-QWRGUYRKSA-N 266.322 0.690 0 40 CCAB CN1CC[C@]2(CCC[C@H](CNS(C)(=O)=O)O2)C1 96208075 NLBPNKFGLOSQLE-GHMZBOCLSA-N 262.375 0.179 0 40 CCAB O=C(CCN1C(=O)CC2(CCCC2)C1=O)N=c1[nH]cc[nH]1 96118626 OJXXANXAZSRZAV-UHFFFAOYSA-N 290.323 0.480 0 40 CCAB COc1ccc(-n2ccnc(N3CCNCC3)c2=O)cc1 96530493 YFSWBUCRQJEEQC-UHFFFAOYSA-N 286.335 0.651 0 40 CCAB COC[C@H]1c2nnn(C)c2CCN1C(=O)c1cccn1C 96045256 ZTTQXICIODHRJG-LBPRGKRZSA-N 289.339 0.540 0 40 CCAB COc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1OC 96234360 JCAOBGWREZSRRG-UHFFFAOYSA-N 262.265 0.851 0 40 CCAB COCCN1CCc2ncc(CN3CCOCC3)n2CC1 96067904 UXLAFDSKAJRLIF-UHFFFAOYSA-N 294.399 0.220 0 40 CCAB CN(C(=O)c1cccc2c1OCCO2)[C@@H]1CC[C@@H](O)[C@@H]1O 257269879 MRUHBJDRPFWUNK-NQBHXWOUSA-N 293.319 0.414 0 40 CCAB O=C(N[C@@H]1CN(C2CCCCC2)C[C@H]1O)c1c[nH]cn1 257328100 XECNWNPNJUUQQN-CHWSQXEVSA-N 278.356 0.517 0 40 CCAB CNC(=O)c1cc(C(=O)CN2C[C@@H](C)O[C@H](C)C2)cn1C 27239207 JQRUCUNETHRPIK-GHMZBOCLSA-N 293.367 0.677 0 40 CCAB Cc1nn(C)c(C)c1NC(=O)Cn1nnnc1C(C)(C)C 69509000 ZQDGPOKPQWDVQX-UHFFFAOYSA-N 291.359 0.960 0 40 CCAB CC[C@H](C)NC(=O)CNS(=O)(=O)c1ccccc1 70236765 XLQCOMAZZSHUJJ-JTQLQIEISA-N 270.354 0.880 0 40 CCAB Cc1cc(C)cc(C(=O)NCCCNS(C)(=O)=O)c1 31217004 NEGPHGONRXAMFR-UHFFFAOYSA-N 284.381 0.973 0 40 CCAB COCC(=O)NC1(C(=O)NCC2CC2)CCCC1 79018529 AKUDFTVOSCVANP-UHFFFAOYSA-N 254.330 0.588 0 40 CCAB O=C(Nc1cnn([C@@H]2CCOC2)c1)[C@@H]1CCOC1 96123198 JRXKDQPLFTZJOT-MWLCHTKSSA-N 251.286 0.820 0 40 CCAB C[C@H](C[S@](C)=O)N(C)CC(=O)NCc1ccco1 96012879 UBVCYWYSZGVLMV-MLCYQJTMSA-N 272.370 0.595 0 40 CCAB O=C1[C@@H](N2CC[C@H](O)C2)CCN1CC(F)(F)F 252516262 RAZRJYQEXIILOU-YUMQZZPRSA-N 252.236 0.216 0 40 CCAB CC1=C2C(=C[C@](C)(CO)[C@H]2O)[C@H](O)[C@@](C)(O)C12CC2 5341482 WDLVHAUYFXIZMX-IGQOVBAYSA-N 266.337 0.508 0 40 CCAB Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(=O)O 11804504 HCVWJBWNNOLXIM-UHFFFAOYSA-N 287.293 0.446 0 40 CCAB Cc1ccc(=O)n(CC2(O)C[C@@H]3CCC[C@H](C2)N3)n1 19131242 VPUBOZCBFKYGDY-ONXXMXGDSA-N 263.341 0.587 0 40 CCAB C[C@@H]1CCCN(C(=O)CSc2nc(N)cc(N)n2)C1 417997 BSSJHIFMUOJUSI-MRVPVSSYSA-N 281.385 0.992 0 40 CCAB CN(C)C[C@@]1(O)CCN(C(=O)Cc2ccncc2)C1 257292386 QLFUXMZUJHYWJD-AWEZNQCLSA-N 263.341 0.149 0 40 CCAB O=C(NC[C@@H](O)c1ccccc1)c1ccc[nH]c1=O 35108876 CMUDGOKNOYRLPL-GFCCVEGCSA-N 258.277 0.838 0 40 CCAB CCn1c(O)nc2c(N3CCN(C(C)=O)CC3)ncnc21 2086939619 AKUDOYIEDSPBNS-UHFFFAOYSA-N 290.327 0.220 0 40 CCAB CCCCS(=O)(=O)N1CCCN([C@H]2CCOC2)CC1 1565523480 QAJMITGJFDGLHD-ZDUSSCGKSA-N 290.429 0.913 0 40 CCAB CC(C)N1CCO[C@H]2CN(C(=O)C3CC(O)C3)CC[C@H]2C1 1565545701 LCGFEMIIPFFYHV-PPWQZUPISA-N 296.411 0.715 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1cccs1 3856181 RUPXTEPBSXLRCB-UHFFFAOYSA-N 287.322 0.234 0 40 CCAB CCNC(=S)NNc1nnnn1-c1ccccc1 12420679 DILPWYKWPBGEFZ-UHFFFAOYSA-N 263.330 0.473 0 40 CCAB O=C(Cn1cnnn1)NCCOc1ccc(Cl)cc1 40462387 YPVZJOOMJZOAGE-UHFFFAOYSA-N 281.703 0.522 0 40 CCAB CO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2ccccc2)C1 19518321 RBTZWXHBQQEVML-KOLCDFICSA-N 285.321 0.549 0 40 CCAB NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cnc2ccccc2c1 1612711 SMEWQUBQICFZMJ-YPMHNXCESA-N 285.303 0.296 0 40 CCAB CCC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)CC)CO[C@H]12 4792222 OYHMRANBYBXHGV-IWXIMVSXSA-N 258.270 0.428 0 40 CCAB CCCCC(=O)NC(=S)Nc1nnn(CC)n1 6273185 NVSYRAANZJNUNE-UHFFFAOYSA-N 256.335 0.696 0 40 CCAB CS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 6678342 BVOBATZVZLUAFT-ZJUUUORDSA-N 268.338 0.227 0 40 CCAB CCN(C(C)=O)c1nc(CN2CCNC(=O)C2)cs1 26848295 CGUAUXPVNQNTRT-UHFFFAOYSA-N 282.369 0.448 0 40 CCAB CC(=O)NCC(=O)N1CCC2(CC1)C[C@@H](N(C)C)CCO2 108526773 DOPSLDHKYSDZBG-ZDUSSCGKSA-N 297.399 0.224 0 40 CCAB CN(CCCOc1ccccc1)CC(=O)NC(N)=O 29852375 VFFVADTTYGXVKM-UHFFFAOYSA-N 265.313 0.582 0 40 CCAB Cc1n[nH]c2ncc(C(=O)N3CCC(C(N)=O)CC3)cc12 47403236 BMWMGLHLXHDQNM-UHFFFAOYSA-N 287.323 0.604 0 40 CCAB CCCN(C(=O)c1cnn(C)c1C)[C@H]1CCNC1 37540104 UXAQZDRYDDDRJK-NSHDSACASA-N 250.346 0.943 0 40 CCAB COc1cc(OC)c([C@H]2C[C@]2(N)C(=O)O)c(OC)c1 62712898 FEXGOERMPRYSLR-AMIZOPFISA-N 267.281 0.982 0 40 CCAB CCCCN1C(=O)C(=O)N(CC(=O)NC(C)(C)C)C1=O 3371704 BFKUYMOYSFOEBN-UHFFFAOYSA-N 283.328 0.492 0 40 CCAB COCCn1cc(CC(=O)NCCO)c2ccccc21 95474433 AYEFEDWGBBTWNA-UHFFFAOYSA-N 276.336 0.939 0 40 CCAB CO[C@H](C)C(=O)N(C[C@H]1CN(C)CCO1)c1nccs1 95402086 BNPHETLTYFCYRX-GHMZBOCLSA-N 299.396 0.842 0 40 CCAB O=C1CN(CCCNC(=O)Nc2ccccn2)CCN1 95455374 QVTZSMJPXXKVRF-UHFFFAOYSA-N 277.328 0.025 0 40 CCAB COC[C@H](O)CN(C)C(=O)NCc1ccc2c(c1)OCO2 65452521 FDINJEQGWWFKOF-LLVKDONJSA-N 296.323 0.564 0 40 CCAB Cc1[nH]ncc1C(=O)N1CCN(C(=O)N(C)C)CC1 68115228 RYAPDLXEIQICFA-UHFFFAOYSA-N 265.317 0.158 0 40 CCAB NS(=O)(=O)CCCOC(=O)CCc1ccsc1 71914301 ZCJCMDMQHAEJBH-UHFFFAOYSA-N 277.367 0.903 0 40 CCAB CC(C)CS(=O)(=O)N(C)CCCN1CCN(C)CC1 71920983 SVTHJPZCEWLJNH-UHFFFAOYSA-N 291.461 0.542 0 40 CCAB O=C(N[C@@H]1CCCS(=O)(=O)C1)c1ccc(C(=O)O)nc1 69145866 GAQDAHJFGARHOR-SECBINFHSA-N 298.320 0.087 0 40 CCAB C[C@H](CS(C)(=O)=O)Nc1ccc(N2CCOCC2)nc1 81900047 PPIVEQAIDCWKTK-LLVKDONJSA-N 299.396 0.763 0 40 CCAB Cc1ccc(OCC(=O)N2CCOC[C@H]2C(=O)O)cc1C 88374274 HURJHUZBNPXAFO-ZDUSSCGKSA-N 293.319 0.994 0 40 CCAB Cc1noc(CCCC(=O)N(C)C[C@H](C)C(=O)O)n1 95970476 FTERBFVRDCIARC-QMMMGPOBSA-N 269.301 0.880 0 40 CCAB Nc1cc(NC(=O)Cn2cccnc2=O)ccc1F 22177017 SOUGXQUEWLMHAX-UHFFFAOYSA-N 262.244 0.603 0 40 CCAB COCc1nn(Cc2nc3ccccc3[nH]2)c(=O)o1 97037492 HGCGUGBPFSWARP-UHFFFAOYSA-N 260.253 0.907 0 40 CCAB COC(=O)CN(CC(N)=O)[C@H](C)c1ccccc1 89497017 WOYXKVIFQJMXLZ-SNVBAGLBSA-N 250.298 0.708 0 40 CCAB O=C(O)COc1ccccc1CNCCOCCO 62716850 NJSBSOWABCEPGA-UHFFFAOYSA-N 269.297 0.249 0 40 CCAB c1cnc(N2CC(c3n[nH]c4nccnc34)C2)cn1 72380969 VHPPHVODVRESAK-UHFFFAOYSA-N 253.269 0.747 0 40 CCAB CN1CCN([C@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1 36633856 CRAZTZTYJLLKHL-ZDUSSCGKSA-N 291.326 0.705 0 40 CCAB CC(C)NC(=O)COC(=O)c1ccc(N2CCCC2)nn1 60371560 MHALSWDLGMWGSA-UHFFFAOYSA-N 292.339 0.758 0 40 CCAB O=C(NC1CC(F)(F)C1)[C@H]1CNCc2ccnn21 306135505 OTIPYUJSSOUDOB-SECBINFHSA-N 256.256 0.441 0 40 CCAB CN(C)C(=O)[C@@H]1CCN(C(=O)c2cscn2)C1 72371810 WTUXUVHMJZIUPZ-MRVPVSSYSA-N 253.327 0.693 0 40 CCAB O=c1c2ncccc2ncn1C[C@@H]1CCCN(CCO)C1 32540703 JLPLDGDCPPLTRQ-GFCCVEGCSA-N 288.351 0.496 0 40 CCAB CC(C)[C@@H](C)NC(=O)Cn1cnc2cnccc2c1=O 126540251 AVCKRFPZURCUPJ-SNVBAGLBSA-N 274.324 0.952 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(CN)CN 218425793 KLWMZUQHDSPGOA-NWDGAFQWSA-N 286.372 0.630 0 40 CCAB Cc1cc(C)nc(N2CCN(C)[C@H](C(=O)N(C)C)C2)n1 72369205 SWJKZRVXFNZKBJ-LBPRGKRZSA-N 277.372 0.302 0 40 CCAB O=S(=O)(c1cc(F)cc(F)c1)N1CCNCC1 37417279 QQTJHFHQNMCVKL-UHFFFAOYSA-N 262.281 0.559 0 40 CCAB Cc1nscc1C(=O)N1CCN(S(C)(=O)=O)CC1 40757370 SPGGFUKNPNSZJA-UHFFFAOYSA-N 289.382 0.169 0 40 CCAB Cc1n[nH]c(CN2CCNCC2)c1Br 45921800 HPZGOUZKNBWOSU-UHFFFAOYSA-N 259.151 0.886 0 40 CCAB CCOC(=O)c1cnc(C)nc1CN1CCOCC1 46088099 LYUKBDUHPXHMGG-UHFFFAOYSA-N 265.313 0.794 0 40 CCAB COCC(=O)N1CCN(C(=O)c2sccc2C)CC1 40542306 UKJCOLZGWISFEC-UHFFFAOYSA-N 282.365 0.987 0 40 CCAB Cc1cc(C(=O)N[C@H]2CCc3n[nH]c(=O)cc3C2)no1 238874053 NPIFUQLMKHDKEZ-VIFPVBQESA-N 274.280 0.354 0 40 CCAB CCS(=O)(=O)NC[C@]12COC[C@H]1CN(C(C)C)C2 96108382 XYQXYBMNNKLPGZ-NEPJUHHUSA-N 276.402 0.283 0 40 CCAB CC(=O)N1CCn2c(C(=O)NC(C)C)cnc2C1 96198662 UASHHWKNOGRCGC-UHFFFAOYSA-N 250.302 0.383 0 40 CCAB COCC[C@@H]1CO[C@@]2(CCN(C(=O)Cn3cccn3)C2)C1 96072113 KCJZIZWVACPOOC-ZFWWWQNUSA-N 293.367 0.927 0 40 CCAB CCN1CCCN(c2ncccc2S(N)(=O)=O)CC1 96453671 RRNNMDPSSKPNNY-UHFFFAOYSA-N 284.385 0.261 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)c2cnc(C3CC3)nc2)CCO1 257250363 JMFZBAYTIHFBHV-AWEZNQCLSA-N 290.323 0.070 0 40 CCAB Cc1noc(C)c1CC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 257327991 XDRXRLYGIYHNLK-JSGCOSHPSA-N 280.324 0.586 0 40 CCAB CO[C@@H]1[C@H](C)[C@@H](NCCS(=O)(=O)N(C)C)C12CCC2 575222702 PGFUWLDRHORZER-IJLUTSLNSA-N 290.429 0.671 0 40 CCAB Cc1cnc(N[C@@H]2CCCN(CCO)C2=O)nc1C 578207889 SROJFSBYXPFOQC-LLVKDONJSA-N 264.329 0.489 0 40 CCAB O=C(/C=C/c1cnc[nH]1)N1CC[C@]2(CCCO2)C(=O)C1 585292225 ZCLAVWNQERCADP-BAABZTOOSA-N 275.308 0.774 0 40 CCAB Cc1ccc(CN2CCC[C@@]2(CO)CC(N)=O)cn1 585277307 UDJBXKDRVUFJKV-AWEZNQCLSA-N 263.341 0.592 0 40 CCAB CCCNC(=O)NCCNS(=O)(=O)c1ccc(C)cc1 29723642 OCQJRCQYMHBEPB-UHFFFAOYSA-N 299.396 0.983 0 40 CCAB CNS(=O)(=O)c1cccc(CNC(=O)NCC2CC2)c1 31140441 AFPLMAQLTZIPHG-UHFFFAOYSA-N 297.380 0.804 0 40 CCAB CCc1ccc(NC(=O)C(=O)NC[C@]2(O)CCOC2)cc1 179648748 DPZPIFMUMIVEPV-OAHLLOKOSA-N 292.335 0.455 0 40 CCAB Cc1cccc([C@@H]2C=C(C(=O)O)Nc3nnnn32)c1 4998555 GEGGDBGCEKAJJJ-JTQLQIEISA-N 257.253 0.965 0 40 CCAB O=C([C@@H]1CN(Cc2ccncc2)CCO1)N1CCOCC1 1889099116 RAEMLKGUUKUJDQ-AWEZNQCLSA-N 291.351 0.141 0 40 CCAB CN(C)[C@@H]1CCOC2(CCN(C(=O)C3CC(O)C3)CC2)C1 1614928477 DPTFKSGVTFNTHK-ROKHWSDSSA-N 296.411 0.859 0 40 CCAB O=S(=O)(C1CC1)N1CCCN([C@H]2CCSC2)CC1 1565522468 QZVCOZYKLOFKNQ-NSHDSACASA-N 290.454 0.992 0 40 CCAB CCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 5250933 ARXVFMKVNXEMTR-UHFFFAOYSA-N 250.254 0.880 0 40 CCAB Cn1c(C(=O)N2C[C@H]3CNC(=O)[C@H]3C2)cc2ccccc21 2055773086 ULYIACQEJGAKAA-NEPJUHHUSA-N 283.331 0.996 0 40 CCAB O=C(NCc1cn(-c2cccnc2)nn1)c1cccnc1 575414345 DTORNSLFSFRAHN-UHFFFAOYSA-N 280.291 0.987 0 40 CCAB O=C(NCCn1ccnc1)[C@@H]1COc2ccccc2O1 41979426 QVGLKTGNXPBYGH-ZDUSSCGKSA-N 273.292 0.839 0 40 CCAB CC(C)[C@H](NC(=O)CNC(=O)C=Cc1ccco1)C(N)=O 2121374066 WKUJNPGXTNWFHD-ZDUSSCGKSA-N 293.323 0.035 0 40 CCAB CC(=O)c1cccc(OCc2cc(=O)n(C)c(=O)n2C)c1 40479289 KODCSJBPIVXZAG-UHFFFAOYSA-N 288.303 0.866 0 40 CCAB CCn1nccc1CN(C)S(=O)(=O)c1cnn(C)c1 20604110 XGWXZNWQVSXFTI-UHFFFAOYSA-N 283.357 0.457 0 40 CCAB CCN1C(=O)C(=O)N(CN2CCc3ccccc3C2)C1=O 23381330 NWHOPIFKQLGMJG-UHFFFAOYSA-N 287.319 0.813 0 40 CCAB C[C@H](NC(=O)N1CCOCC1)[C@H](C)N1CCOCC1 104774436 OMLYLJWKIVFBEU-RYUDHWBXSA-N 271.361 0.137 0 40 CCAB COc1ccc2c(c1OC)C(=O)N([C@@H](C)C(=O)O)C2=O 46849 RHUSESQJGJEXRG-LURJTMIESA-N 279.248 0.773 0 40 CCAB COCCCNC(=O)[C@@H](C)S(=O)(=O)c1ccccn1 47620762 VZISZGXMFNJYMD-SNVBAGLBSA-N 286.353 0.397 0 40 CCAB O=C1C=CC(=O)N1c1ccc(O)c(N2C(=O)C=CC2=O)c1 1681966 DYAACMIJCPQJOE-UHFFFAOYSA-N 284.227 0.251 0 40 CCAB CC(C)C1(C(C)C)S(=O)(=O)CCS1(=O)=O 1702999 KDCYFJTZUUKEBJ-UHFFFAOYSA-N 254.373 0.838 0 40 CCAB NC(=O)[C@@H](N[C@@H]1CCc2ncnn2C1)c1ccccc1 75603427 SOEVOJQRAVUPHT-YPMHNXCESA-N 271.324 0.409 0 40 CCAB Cc1noc(COCC(=O)N2C[C@H](C)[C@H](N(C)C)C2)n1 76050871 ZNOMNZBGXDXLPY-GXSJLCMTSA-N 282.344 0.303 0 40 CCAB COc1ccnc(N2CCC(c3nncn3C)CC2)n1 29585083 PWYWKEDEQJYFAM-UHFFFAOYSA-N 274.328 0.998 0 40 CCAB CCOCCS(=O)(=O)N(C)C[C@H](C)C(=O)OC 60941867 WZTVUECZIWHFEP-VIFPVBQESA-N 267.347 0.094 0 40 CCAB Cc1ccccc1OCCN(C)C(=O)[C@H]1C[C@H](O)CN1 37802516 JQWHYTVYLKGOFU-QWHCGFSZSA-N 278.352 0.555 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)NC[C@H]2CCCO2)CC1 95461038 UMQSFDOOAZWSFK-QWHCGFSZSA-N 285.388 0.264 0 40 CCAB COCCNC(=O)[C@H](C)Oc1cc(OC)ccc1C(=O)O 13315722 LIXVIVDFXRIYJP-VIFPVBQESA-N 297.307 0.923 0 40 CCAB COCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C2)cn1 65404157 NBTIJMHMMIUADZ-SNVBAGLBSA-N 293.323 0.524 0 40 CCAB NC(=O)CC1CCN(c2ncnc3[nH]ncc23)CC1 65401458 ZYHXCTAUNKCAIC-UHFFFAOYSA-N 260.301 0.445 0 40 CCAB C[C@@H](NC(=O)NCCCn1cncn1)[C@@H]1CCCO1 65587096 ZXRKULHMPLSHOM-MNOVXSKESA-N 267.333 0.535 0 40 CCAB CN(CCN1CCOCC1)C(=O)NCc1ccncc1 65610044 MIUPKMQMARNWAR-UHFFFAOYSA-N 278.356 0.555 0 40 CCAB CCNC(=O)NC(=O)COc1cccc2c1NC(=O)CO2 95459945 JORNQXVNKKQCEN-UHFFFAOYSA-N 293.279 0.242 0 40 CCAB CN(C)C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 306124044 BEAXHCSDLRKJFG-IJLUTSLNSA-N 281.356 0.237 0 40 CCAB CNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 4689614 QOTCHXNVJRNOPR-UHFFFAOYSA-N 286.353 0.498 0 40 CCAB CCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(N)=O 7742527 NPJPPMFVTCWVDA-MRVPVSSYSA-N 285.321 0.511 0 40 CCAB Cc1cnn(C[C@H]2CCCN2CCn2cncn2)c1 71876024 HWRPXQZBKRKJPF-CYBMUJFWSA-N 260.345 0.948 0 40 CCAB Cc1cc(NC(=O)[C@@H](C)N2CCN(C[C@H](C)O)CC2)no1 69652603 GFLKXLPDOXYKNF-CMPLNLGQSA-N 296.371 0.308 0 40 CCAB COC(=O)c1ccccc1CN1C[C@@H](C)O[C@@H](C(N)=O)C1 92005188 NWOYQQLEUDOYDL-ZWNOBZJWSA-N 292.335 0.548 0 40 CCAB NC(=O)C1(NC(=O)Nc2ccc(Cl)nc2)CC1 95942646 FPXFMWKWDUOXHO-UHFFFAOYSA-N 254.677 0.874 0 40 CCAB CC(C)n1ncc(S(N)(=O)=O)c1Br 408717452 ARQNCDQJDOMDIV-UHFFFAOYSA-N 268.136 0.874 0 40 CCAB CC(C)(C)OC(=O)N[C@@H]1CC(=O)N(CC(=O)O)C1 32098868 OSDJTBDQUFFDTG-SSDOTTSWSA-N 258.274 0.197 0 40 CCAB CN1CCO[C@H](C(=O)NCCOc2ccc(F)cc2)C1 72392074 DLEWISBNDLSBAT-ZDUSSCGKSA-N 282.315 0.651 0 40 CCAB O=C1O[C@H]2C[C@@H]1N(C(=O)Cn1c(=O)oc3ccccc31)C2 75162436 AOEFEZZDHRNUBM-WPRPVWTQSA-N 288.259 0.121 0 40 CCAB COc1ccc(CN2CCN(C(C)=O)[C@H](C(N)=O)C2)cc1 72350939 QACIGOJNTSVDMT-AWEZNQCLSA-N 291.351 0.213 0 40 CCAB CO[C@@]1(C)O[C@@H]2CC(=O)C[C@@H](O)[C@H]2O[C@]1(C)OC 34436999 ISJPDZACFJWBOR-JCIQBVFBSA-N 260.286 0.219 0 40 CCAB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 218368400 USRFBBREVMITDA-CHWSQXEVSA-N 284.377 0.730 0 40 CCAB O=C(N[C@H]1CCN(CCO)C1)OCc1ccccc1 79410853 CHYMMDHDBBUODY-ZDUSSCGKSA-N 264.325 0.979 0 40 CCAB O=C(NC[C@H](O)c1ccoc1)C(=O)NC1CCCC1 75171924 WSPCARNHOHPFMA-NSHDSACASA-N 266.297 0.488 0 40 CCAB C[C@](O)(CNC(=O)C(=O)Nc1ccon1)c1cccs1 75155920 UHWRJXXBZHSGOY-LBPRGKRZSA-N 295.320 0.699 0 40 CCAB CC(=O)N(C1CC1)[C@H]1CCCC[C@@H]1NC(=O)[C@H](C)N 79417815 CNTCBUPSOKVNGM-XDTLVQLUSA-N 267.373 0.772 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2cnn(C)c2)CC1 74716965 BTGRODRFWVHXJT-UHFFFAOYSA-N 266.301 0.334 0 40 CCAB CC(=O)Nc1nnc([C@H](O)[C@@H](O)c2cccc(N)c2)s1 85399072 RRPQGGLNQGDPPS-VHSXEESVSA-N 294.336 0.846 0 40 CCAB O=C(Nc1cc[nH]n1)c1cccc(-c2nnn[nH]2)c1 48798727 NCNBLBOLPIARML-UHFFFAOYSA-N 255.241 0.842 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(c3ccc(C)nn3)C2)C1 96202683 ODILVIBRARZDRN-UHFFFAOYSA-N 296.396 0.647 0 40 CCAB Cc1ccc(CC(=O)N[C@H]2CCc3nnc(C)n3C2)cn1 97198946 APQVTSMSTVARBV-ZDUSSCGKSA-N 285.351 0.964 0 40 CCAB O=C(O)Cn1c(-c2ccccc2)cn2nncc2c1=O 96517113 UAXHPWIZIZVJDQ-UHFFFAOYSA-N 270.248 0.643 0 40 CCAB CN(C)C(=O)[C@@H]1COC2(CCN(c3ncccn3)CC2)C1 96224875 CKNFKYQUQHRCOA-LBPRGKRZSA-N 290.367 0.940 0 40 CCAB CC(C)N1CCc2c(C(=O)N3CCOCC3)nn(C)c2C1 96066682 ZEWOCMKWBVFYAY-UHFFFAOYSA-N 292.383 0.659 0 40 CCAB CCc1noc(-c2cncnc2-n2cnc(C(=O)O)c2)n1 96517377 LWBTYKLWHFFECZ-UHFFFAOYSA-N 286.251 0.973 0 40 CCAB COCCOCC(=O)N1CCC[C@]2(C)NC(=O)CCC[C@H]12 257293147 QOILQNYYZGPJSX-WFASDCNBSA-N 298.383 0.699 0 40 CCAB COCCN1CCN(Cc2noc(C3CC3)n2)CC1 53605393 DZXBKWDLECKKFL-UHFFFAOYSA-N 266.345 0.711 0 40 CCAB Cc1cc(C)n(-c2cc(N3CC(C(=O)O)C3)ncn2)n1 390827973 MTRCOYLVKIZUKR-UHFFFAOYSA-N 273.296 0.800 0 40 CCAB O=S1(=O)CC[C@H](CN[C@H]2Nc3ccccc3NO2)C1 575422658 VTFOCNMTULGKSA-SKDRFNHKSA-N 283.353 0.764 0 40 CCAB CNC(=O)[C@]1(C)CN(CC2(O)CCCCCC2)CCO1 585286370 OGJXQCLPQJWVGZ-AWEZNQCLSA-N 284.400 0.909 0 40 CCAB O=C([C@H]1CC12CCC2)N1CC2(C1)CS(=O)(=O)C2 910699004 LKIKDMORVSKVCQ-SECBINFHSA-N 255.339 0.434 0 40 CCAB COc1cc(N2CCC[C@@H](NS(C)(=O)=O)C2)ncn1 681975746 LCHFFCLNLLUWFC-SECBINFHSA-N 286.357 0.003 0 40 CCAB CN(CCCNC(=O)c1ccc(Cl)o1)S(C)(=O)=O 40515390 DSRGPAPFAZKTNZ-UHFFFAOYSA-N 294.760 0.944 0 40 CCAB COCCS(=O)(=O)NCCCc1cccnc1 62313743 NYDRUFLSOIUEIQ-UHFFFAOYSA-N 258.343 0.580 0 40 CCAB NS(=O)(=O)c1ccc(CNC(=O)c2ccoc2)s1 40216068 CIYSOOVVHUUCSZ-UHFFFAOYSA-N 286.334 0.919 0 40 CCAB CN(C)C(=O)[C@@H]1CSCN1C(=O)c1ccnnc1 90508297 WCVAVDUYNHZWGR-VIFPVBQESA-N 266.326 0.080 0 40 CCAB CC(C)(C)NC(=O)CN1CCN(C[C@@H]2CCOC2)CC1 97356887 BPLFRESWPLREBG-ZDUSSCGKSA-N 283.416 0.555 0 40 CCAB Cc1nnc(N2CCN(c3ccncn3)CC2)s1 1888900837 OVNCGHSEOOKGFX-UHFFFAOYSA-N 262.342 0.963 0 40 CCAB COCCNC(=O)N1CCCN([C@@H]2CCOC2)CC1 1565521896 DGOVNZQHFNXRAW-GFCCVEGCSA-N 271.361 0.139 0 40 CCAB COCCNC(=O)C(=O)NCCc1ccc(Cl)cc1 9911426 ZWGPPPUAJFRILM-UHFFFAOYSA-N 284.743 0.761 0 40 CCAB CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O1 5431232 QKPIXQGRPBEVLX-ODQYCLEESA-N 274.269 0.548 0 40 CCAB COCCCNC(=S)C(=S)NCCCOC 5701067 DDZIQOUHDCMGNV-UHFFFAOYSA-N 264.416 0.893 0 40 CCAB COc1ccccc1C(=O)NCCn1ncccc1=O 11856312 BEHDILWRNIOCMD-UHFFFAOYSA-N 273.292 0.682 0 40 CCAB CCn1ncc(S(=O)(=O)N2CCC(N)CC2)c1C 12357877 BUYCBRUEQLPRDN-UHFFFAOYSA-N 272.374 0.323 0 40 CCAB O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1ccco1 16990842 ZUDXEKSVPTUSMF-VPOLOUISSA-N 265.265 0.774 0 40 CCAB COC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1 18210318 UWFHHUSJZZOZAK-UHFFFAOYSA-N 272.307 0.442 0 40 CCAB Cc1nc(C)c(CC(=O)NCc2ccccn2)c(=O)[nH]1 19937393 UCLMTXGDOVVJHQ-UHFFFAOYSA-N 272.308 0.641 0 40 CCAB CC(C)CCn1ccc(NC(=O)[C@H]2COCCN2)n1 161628522 KNHAVHHMHNIWAZ-LLVKDONJSA-N 266.345 0.856 0 40 CCAB CCn1nnc2c(=O)n(CC(=O)NC3CCCC3)cnc21 13531483 JAGDVXXLGPXQEU-UHFFFAOYSA-N 290.327 0.067 0 40 CCAB O=C(NCCn1nc(C2CC2)ccc1=O)[C@H]1CCCO1 575608394 NHSCEGVKZSPUND-GFCCVEGCSA-N 277.324 0.416 0 40 CCAB CC(C)[C@@H](C(=O)NCC(=O)O)N1C[C@H](C)O[C@H](C)C1 32056850 VWAHXUDFPMDLSG-UMNHJUIQSA-N 272.345 0.321 0 40 CCAB O=C(NC1CC1)[C@@H]1CN(Cc2ccccn2)CCO1 1889071929 URAGXOLBDQBPDL-ZDUSSCGKSA-N 261.325 0.561 0 40 CCAB Cc1cc([C@@H]2CCCN2CCC(=O)NC(N)=O)no1 24835751 OOVQDCVDBOBNRS-JTQLQIEISA-N 266.301 0.705 0 40 CCAB CCNC(=O)NC(=O)CN1CCc2ccccc2C1 35336474 KORMCAMQBRRHOH-UHFFFAOYSA-N 261.325 0.890 0 40 CCAB O=C(O)c1ccc(CCNC(=O)[C@H]2COCCO2)cc1 36908862 VDNMLSMQNOAXLI-GFCCVEGCSA-N 279.292 0.459 0 40 CCAB CC(C)(C)NC(=O)CN1CCC[C@H](NC(=O)C2CC2)C1 1373386086 DFTLTDBLEIIDOV-LBPRGKRZSA-N 281.400 0.892 0 40 CCAB CC(C)NC(=O)C(=O)NC[C@@H](c1ccsc1)N(C)C 8863714 LPXFZWJIZRWLIS-NSHDSACASA-N 283.397 0.992 0 40 CCAB Cc1cc(NC(=O)[C@H](C)n2nc3c(cc2=O)CCC3)n[nH]1 575620521 RVIHMNGNYSFFHJ-VIFPVBQESA-N 287.323 0.963 0 40 CCAB CC(C)(C)NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102698510 BHPGSTQNFGAYLA-UWVGGRQHSA-N 264.325 0.852 0 40 CCAB CC(=O)N1CCC(NC(=O)c2cccc(C(N)=O)c2)CC1 23082694 CGQYRZDZKMHCHQ-UHFFFAOYSA-N 289.335 0.526 0 40 CCAB NC(=O)COc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1 23100496 PSZILYZXGOQWRQ-UHFFFAOYSA-N 287.275 0.491 0 40 CCAB Cc1cc(C(=O)N[C@@H](C)CN2CCOCC2)[nH]n1 54794940 LPCRMTFIKKGFLM-JTQLQIEISA-N 252.318 0.169 0 40 CCAB C[C@@H](NCC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1 24227210 NWJMAMPADMRAKR-SNVBAGLBSA-N 295.770 0.949 0 40 CCAB CC(C)(CNC(=O)c1cnns1)N1CCOCC1 47815877 NGQXZRFIYDWRHD-UHFFFAOYSA-N 270.358 0.379 0 40 CCAB CCc1n[nH]c([C@@H]2CN(C(=O)c3cc(C)on3)CCO2)n1 78888752 KGURDIJXNRGEFT-JTQLQIEISA-N 291.311 0.877 0 40 CCAB C[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc2c(c1)COC2 78898975 LBJVZMBXQFKYIF-HZMBPMFUSA-N 296.392 0.945 0 40 CCAB COCCNC(=O)CCN1C(=O)c2ccccc2C1=O 1777576 XIFUWUVJJRKAAS-UHFFFAOYSA-N 276.292 0.435 0 40 CCAB CCSC(C[C@@H](O)[C@H](O)[C@H](O)CO)SCC 4758365 VDHMMJYSSOXQQM-MRTMQBJTSA-N 270.416 0.284 0 40 CCAB CC(=O)CCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 6317839 LEURSDXCUIQRDY-UHFFFAOYSA-N 282.325 0.032 0 40 CCAB O=C(O)c1c[nH]nc1S(=O)(=O)N1CCCCC1 37731616 ZRMBWBCVFOOHDL-UHFFFAOYSA-N 259.287 0.283 0 40 CCAB CCN(C)S(=O)(=O)N1CCC(N2CC=CC2)CC1 102680330 LUGQXJNSABYCOU-UHFFFAOYSA-N 273.402 0.519 0 40 CCAB Cc1cc(Cl)ccc1S(=O)(=O)N(C)CC(N)=O 45744595 CZOIBNCDBSCJBH-UHFFFAOYSA-N 276.745 0.754 0 40 CCAB COC(=O)c1ccn(CSc2nnc(C)n2N)n1 2554077 HVINESRDECREIL-UHFFFAOYSA-N 268.302 0.033 0 40 CCAB CC(=O)NCCNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O 48273707 LCAYVXAPZSOWTF-QWHCGFSZSA-N 277.324 0.080 0 40 CCAB Cc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)cc1 12898150 POBUZIBMYJLAIL-UHFFFAOYSA-N 275.352 0.675 0 40 CCAB CCN(CC)CCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 13479989 KMCWJCUNYIWRDS-RTWAVKEYSA-N 294.351 0.195 0 40 CCAB C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)O 9340286 ALXSMFRBJYNMQU-SSDOTTSWSA-N 275.264 0.055 0 40 CCAB O=S(=O)(N[C@@H]1CCNC1)c1cccc2cnccc12 13979134 DPOHKNPOBZVTBK-LLVKDONJSA-N 277.349 0.875 0 40 CCAB Cc1c[nH]/c(=N/C(=O)c2ccc(-n3cnnc3)cc2)[nH]1 95429560 IRFMDDFVVOVUMQ-UHFFFAOYSA-N 268.280 0.973 0 40 CCAB O=C(CN1CCCCCC1)N[C@@H]1CCS(=O)(=O)C1 16382101 AAFUBLCBIZYFHO-LLVKDONJSA-N 274.386 0.166 0 40 CCAB Cc1noc(CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)n1 69563416 JONGHNVVMJHJMP-SSDOTTSWSA-N 284.316 0.907 0 40 CCAB COCCN1CCN(CCn2ccccc2=O)CC1 69771894 LGCDXYDLWDJPAR-UHFFFAOYSA-N 265.357 0.112 0 40 CCAB O=C(O)CC[C@H]1CCCCN1S(=O)(=O)c1cnc[nH]1 70415669 YRFGRTFMARYNPO-SECBINFHSA-N 287.341 0.818 0 40 CCAB Cn1cccc1C(=O)N1CCN(CC(C)(C)O)CC1 69926568 GSWYAWHONAQYEN-UHFFFAOYSA-N 265.357 0.554 0 40 CCAB C[C@@H](CN1CCN(CC(F)(F)F)CC1)C(=O)O 61941659 NKHCPTROYZNAMO-QMMMGPOBSA-N 254.252 0.887 0 40 CCAB CN(C)CCS[C@@H]1CCN(c2cnn(C)c2)C1=O 89755833 SRZXYZCXJGYPOW-LLVKDONJSA-N 268.386 0.820 0 40 CCAB CCC1(CC)[C@@H](OC)C[C@@H]1N(C)CCS(N)(=O)=O 89948125 RVQRXHBQONLTOW-QWRGUYRKSA-N 278.418 0.800 0 40 CCAB Cc1cccc(NC(=O)CN(C)S(=O)(=O)N(C)C)c1C 27975876 IAUUHEKQMCOKEN-UHFFFAOYSA-N 299.396 0.980 0 40 CCAB CN(C)C(=O)c1ccc(N2C(=O)c3cnncc3C2=O)cc1 408977158 VOTJPQYJGUWQNU-UHFFFAOYSA-N 296.286 0.979 0 40 CCAB Nc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 217413145 PHFHCZHBULNOSV-UWVGGRQHSA-N 283.378 0.129 0 40 CCAB NCC(=O)N1CCC[C@H]1CNC(=O)OCc1ccccc1 79412184 AQNGMEKKLFLVNZ-ZDUSSCGKSA-N 291.351 0.863 0 40 CCAB Cc1nc(CN2CCC(C(N)=O)CC2)ncc1C(=O)O 217346222 GVUNJOJDLLBVID-UHFFFAOYSA-N 278.312 0.181 0 40 CCAB CNCc1cnc(N2CCN(C(C)=O)CC2)c(C)c1 72222702 KNVHTNQFPBQZPK-UHFFFAOYSA-N 262.357 0.778 0 40 CCAB O=C(CCc1nc2ccccc2[nH]1)NC[C@]1(O)CCNC1 72151445 GSLREJRNCRJRAM-HNNXBMFYSA-N 288.351 0.336 0 40 CCAB COC(=O)[C@H]1CC[C@H](NC(=O)NCC(F)F)C1 195579830 QMQDBRSHJNYNRF-BQBZGAKWSA-N 250.245 0.892 0 40 CCAB CCCCN(CC(N)=O)CC(=O)N1CCC[C@H](C)C1 48047922 NKFJPGVPMBYVSE-LBPRGKRZSA-N 269.389 0.832 0 40 CCAB C[Si](C)(C)CN1CCC[C@@H](NS(C)(=O)=O)C1 195529956 DOWDYDFWAMPFLE-SNVBAGLBSA-N 264.467 0.877 0 40 CCAB OC1(c2csc(CN3CCC3)n2)CCNCC1 225422066 AZBLDWXCENZGKQ-UHFFFAOYSA-N 253.371 0.920 0 40 CCAB biogenic,in-vitro O=C(C[C@@H]1OC[C@H]2CNCC[C@@H]12)NCc1cccnc1 96208443 PFJGSXZQYQUYIJ-MCIONIFRSA-N 275.352 0.712 0 40 CCAB Cn1cc2c(n1)[C@H](CNC(=O)c1cccn1C)OCC2 96044273 VNMKOGZBBCXFBI-LBPRGKRZSA-N 274.324 0.802 0 40 CCAB CN1CCN(C[C@@H](O)CN(C)c2ccncc2Cl)CC1 97104692 LVSGVUBGLBCNFZ-LBPRGKRZSA-N 298.818 0.780 0 40 CCAB CC(C)Nc1ncnc2c1CCN(C(=O)CN(C)C)CC2 96255545 INJSUTJPGHYIOQ-UHFFFAOYSA-N 291.399 0.786 0 40 CCAB O=C(CCCN1C(=O)c2cccnc2C1=O)N=c1[nH]cc[nH]1 95476093 VPACVWSJKJUTRU-UHFFFAOYSA-N 299.290 0.242 0 40 CCAB COCCC(=O)N1CCc2ncc(CN(C)C)n2CC1 96196820 KASAXVBDZBQHLA-UHFFFAOYSA-N 280.372 0.366 0 40 CCAB COC[C@]1(CN)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 242718231 XGVRTCXARCJYJY-JHJVBQTASA-N 287.356 0.928 0 40 CCAB Cc1cn[nH]c1[C@@H]1COCCN1C(=O)Cn1cccn1 257250323 JMBAWYQDBJWXLT-NSHDSACASA-N 275.312 0.515 0 40 CCAB Nc1cccc([C@H]2CN(CC3(O)CCOCC3)CCO2)n1 257296581 RDLABCRRVKJCTQ-CYBMUJFWSA-N 293.367 0.579 0 40 CCAB CCc1oc(C(=O)NCc2cn(CC(=O)O)nn2)cc1C 262687462 AZIVYQZTMNKXSU-UHFFFAOYSA-N 292.295 0.757 0 40 CCAB Cc1ccc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)nn1 371796203 LMVRUTWWUBKHSP-NSHDSACASA-N 296.396 0.836 0 40 CCAB CCS(=O)(=O)N1CC2(C[C@@H](OC)CS2)C1 575403776 KJCGVXUBGMLFKU-MRVPVSSYSA-N 251.373 0.542 0 40 CCAB C[C@H]1C[C@H]1CNC(=O)NCc1ccc(S(N)(=O)=O)cc1 65440275 GLQGQTIDTXIXJI-ONGXEEELSA-N 297.380 0.789 0 40 CCAB CN(Cc1ccncc1)C(=O)[C@H]1CCCN1S(C)(=O)=O 44911250 SHLPIFOSMMXSES-GFCCVEGCSA-N 297.380 0.464 0 40 CCAB CN(C)c1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccn1 40535413 NNBUQVFLYBIDLC-NSHDSACASA-N 297.380 0.407 0 40 CCAB C[C@@H]1C[C@H](OC(=O)CN(C)c2ccc(Cl)nn2)C(=O)O1 61223251 HOVVFQMKITWXBX-SFYZADRCSA-N 299.714 0.813 0 40 CCAB O=C(O)CNC(=O)N[C@H](Cc1ccccc1)C(=O)O 1581098 QPRPRCBDWMMBHF-SECBINFHSA-N 266.253 0.066 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCCCC1 5224293 WDBSFMAGIDPLAF-RCWTZXSCSA-N 251.282 0.653 0 40 CCAB CN1CCN(S(=O)(=O)c2ccc(CCN)cc2)CC1 11849341 UTGNHYIXFVFSPD-UHFFFAOYSA-N 283.397 0.124 0 40 CCAB Cn1c(=O)n(CC(=O)NC2CCCC2)c2cccnc21 12117564 MWQBUPMDNUBDTN-UHFFFAOYSA-N 274.324 0.794 0 40 CCAB Cc1ncsc1CN1CCO[C@](C)(C(N)=O)C1 205681705 BSXXYDDXZNLBCI-NSHDSACASA-N 255.343 0.528 0 40 CCAB COc1cccc([C@@H](O)CN2CCN(C)CC2)c1 19785047 QPCXQZXXRRDGKE-AWEZNQCLSA-N 250.342 0.976 0 40 CCAB CN1C(=O)[C@H]2CN(c3ncc(Cl)cn3)C[C@@H]2C1=O 1888834617 WSZXANLJEDYBDM-YUMQZZPRSA-N 266.688 0.181 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2C(=O)C2(F)CC2)N1c1cncnc1 1565542704 JNHKOUIQXDLEFC-GHMZBOCLSA-N 290.298 0.685 0 40 CCAB COc1ccc(CCN2C(=O)CNC2=S)cc1OC 4940187 XDTAOHXMKFNFPP-UHFFFAOYSA-N 280.349 0.963 0 40 CCAB COc1cc(O)c2c(=O)oc(C[C@H](O)C(=O)O)cc2c1 13439506 PWYMCMWDECVXOH-JTQLQIEISA-N 280.232 0.495 0 40 CCAB biogenic,in-vitro O=C1CO[C@H]2CN(Cc3ccccn3)C[C@H]2N1CC1CC1 67897113 YTGJLWJQEYFYEE-CABCVRRESA-N 287.363 0.903 0 40 CCAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1F 50242079 PHLKAWPGPMTNKU-QMMMGPOBSA-N 274.317 0.556 0 40 CCAB Cn1ccc(NC(=S)NCCCN2CCOCC2)n1 20428456 YCIVEACEXUHXPX-UHFFFAOYSA-N 283.401 0.429 0 40 CCAB CCc1cccc(NC(=O)N2CCO[C@@H](C(N)=O)C2)c1 51584362 SHYFUJWUCISKGW-GFCCVEGCSA-N 277.324 0.967 0 40 CCAB CN(C)CCCN/C=C1/C(=O)NC(=O)c2ccccc21 21759315 WSINAVRHEWFCCC-JLHYYAGUSA-N 273.336 0.839 0 40 CCAB NC(=O)NC(=O)CCN(C[C@H]1CCCO1)C[C@H]1CCCO1 52850235 RDGBHVYQSZMCQF-VXGBXAGGSA-N 299.371 0.231 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NC2CCCC2)CCO1 24031730 IGNZWSNRBACOCA-JTQLQIEISA-N 269.345 0.476 0 40 CCAB O=S1(=O)CC=C(CSCC2=CCS(=O)(=O)C2)C1 3158810 OZVCWTSKYAJNIN-UHFFFAOYSA-N 294.419 0.429 0 40 CCAB CC(C)C(=O)NC1=NN2C(=NC(=O)C[C@@H]2c2ccccc2)N1 1263526 QLLPJNUJJUIYLP-LLVKDONJSA-N 299.334 0.962 0 40 CCAB CCOC(=O)[C@@]12CCC[C@]1(O)NC(=O)c1cnccc12 1574172 MRCNQBHIPILJCE-UONOGXRCSA-N 276.292 0.498 0 40 CCAB CC[C@@H]1CN([C@H](C)C(=O)NC(C)C)CCN1C[C@H](C)O 106908711 VPLQGDSXPWEKRT-BFHYXJOUSA-N 285.432 0.677 0 40 CCAB CC(C)N1CCN(S(=O)(=O)c2ccc(N)cc2)CC1 57579516 FZKDJFYWLGROMG-UHFFFAOYSA-N 283.397 0.984 0 40 CCAB O=S(=O)(NCCn1cncn1)c1ccccc1 28295789 LXXURSCIHKYANV-UHFFFAOYSA-N 252.299 0.257 0 40 CCAB COCCN1C[C@H](C(=O)NCc2cccnc2)CC1=O 45265595 ADBAMAZZEXWZTK-GFCCVEGCSA-N 277.324 0.193 0 40 CCAB C[C@H]1CCCCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 11902723 DZOCBKRQOKTLLY-VHSXEESVSA-N 281.399 0.378 0 40 CCAB C[C@@H]1COCCN1Cc1nnnn1Cc1ccccc1 46775394 YMWVDEJNQWJJSS-GFCCVEGCSA-N 273.340 0.942 0 40 CCAB CC(C)NC(=O)CNC(=O)c1nc(-c2ccccn2)no1 12406873 GHBSOWCHILNFTB-UHFFFAOYSA-N 289.295 0.386 0 40 CCAB COc1ncccc1NC(=O)N[C@@H]1CCS(=O)(=O)C1 48414280 RGVVPCPONXUCCC-MRVPVSSYSA-N 285.325 0.399 0 40 CCAB COC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)cc1 4040212 ZSHBIQSHCZPYLV-QMMMGPOBSA-N 273.310 0.535 0 40 CCAB C[C@H](O)CNC(=O)C(=O)Nc1cccc2ncccc12 13629942 XKWPKGROGORIGU-VIFPVBQESA-N 273.292 0.670 0 40 CCAB COCCNC(=O)Cc1n[nH]c(=O)c2ccccc12 9366466 VUJAYCAYZHGFKS-UHFFFAOYSA-N 261.281 0.228 0 40 CCAB NC(=O)CC[C@H](NC(=S)NCc1ccccc1)C(=O)O 4673288 UTEPYXMSIIAESI-JTQLQIEISA-N 295.364 0.369 0 40 CCAB CS(=O)(=O)c1ccccc1C(=O)O[C@H]1CCOC1=O 5534972 QAXDCLGKFSXXNF-VIFPVBQESA-N 284.289 0.562 0 40 CCAB CCn1cc([C@@H]2C(C(N)=O)=C(C)Nc3ncnn32)cn1 6637143 BHNQXEZSSDHPLM-SNVBAGLBSA-N 273.300 0.269 0 40 CCAB CCOC(=O)C1=NN[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]12 5868914 XIRJJCXWVDGAGY-NXEZZACHSA-N 293.323 0.195 0 40 CCAB O=C1CC[C@H](NC(=O)c2cc(F)ccc2F)C(=O)N1 82271077 XHSXHAWXLNRSBF-VIFPVBQESA-N 268.219 0.500 0 40 CCAB COCCNC(=O)CN1CCC[C@@H]1[C@@H]1CCCN1C(C)=O 69738773 BURNCEMTUVQYIB-KGLIPLIRSA-N 297.399 0.224 0 40 CCAB CCCS(=O)(=O)NC[C@@H](C)N1CCOCC1 95948867 CGVNOIGOLFNUTK-SNVBAGLBSA-N 250.364 0.037 0 40 CCAB CN1CCN(CC(=O)N2CCOCC2)c2cc(F)ccc21 72773798 JFVSLDQSDMLJDL-UHFFFAOYSA-N 293.342 0.941 0 40 CCAB O[C@@H](CN1CCC[C@H](Cn2ccnn2)C1)Cn1cccn1 178888692 LKDMELGJTIMOQM-KBPBESRZSA-N 290.371 0.248 0 40 CCAB COc1cc(CN[C@@H](C)C(=O)O)ccc1OCCO 62718100 UBLKOGOWVNCXQX-VIFPVBQESA-N 269.297 0.629 0 40 CCAB Cc1csc(=O)n1CCN1CCN(C(=O)C2CC2)CC1 44871696 OFMWBYMMPOMLQX-UHFFFAOYSA-N 295.408 0.772 0 40 CCAB CN1CCN(C(=O)COC(=O)c2ccccc2F)CC1 32124898 DNFIFAMIBIJIFX-UHFFFAOYSA-N 280.299 0.757 0 40 CCAB COc1ccc(CN2CCN(C=O)CC2)c(OC)c1OC 77292868 QHURJNCDEVRNDT-UHFFFAOYSA-N 294.351 0.986 0 40 CCAB in-vitro Cc1cc(=O)c(O)c(CN2CCSCC2)n1C 79488342 QDLBINDPOLNOGV-UHFFFAOYSA-N 254.355 0.948 0 40 CCAB Cc1c[nH]nc1C1CCN(S(=O)(=O)N(C)C)CC1 72357175 UXGBGTPIUWGHPU-UHFFFAOYSA-N 272.374 0.704 0 40 CCAB Cc1cc(N2CCN(C(C)C)[C@H](C(N)=O)C2)ncn1 72365980 VLEJXMYNDQPIKI-NSHDSACASA-N 263.345 0.169 0 40 CCAB O=C(NCc1cccnc1)[C@H]1CN(c2cncnc2)CCO1 72366434 HNLFZSUWMKJNLU-CQSZACIVSA-N 299.334 0.393 0 40 CCAB CN1C(=O)CO[C@@H](C(=O)NC2CC2)[C@H]1c1ccccc1 72237951 DPALDAFOHFGGHG-ZIAGYGMSSA-N 274.320 0.864 0 40 CCAB Cc1n[nH]c(=O)nc1Nc1ccc(O)c(C(=O)O)c1 73647941 LGFXSMCACUKSDZ-UHFFFAOYSA-N 262.225 0.621 0 40 CCAB CCCc1nnsc1C(=O)N[C@H]1CC(=O)N(C2CC2)C1 75161445 ZQRCHTITKZYFGF-QMMMGPOBSA-N 294.380 0.984 0 40 CCAB Cc1nc(CN2CCOC[C@@H](Cc3cnccn3)C2)no1 72386276 KGIUFAPCPNYWOO-LBPRGKRZSA-N 289.339 0.859 0 40 CCAB C[C@@H]1OCC[C@H]1[S@@](=O)CC(=O)N1CCCCC1 97229609 RETPAQJCPWPQKY-WVQJBOLRSA-N 259.371 0.925 0 40 CCAB CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(N)cc1 96525194 UXLMRMIQXRVDMT-GHMZBOCLSA-N 258.343 0.064 0 40 CCAB CN(C)C(=O)c1cnc2n1CCN(C1CCOCC1)C2 96198654 SQNWTBUWNSROPJ-UHFFFAOYSA-N 278.356 0.580 0 40 CCAB CN(C)C(=O)[C@@H]1C[C@@]12CCN(C(=O)c1ccnnc1)C2 96228628 POCNNHXQDMPWTE-SMDDNHRTSA-N 274.324 0.417 0 40 CCAB CCOCC(=O)N1Cc2c(CN(C)C)nn(C)c2C1 96084466 PMWHDOZWNOIBLP-UHFFFAOYSA-N 266.345 0.360 0 40 CCAB COCCN1CC[C@@]12CCN(C(=O)[C@H]1CCCO1)C2 247848057 NSJDGIAJYYFJSQ-TZMCWYRMSA-N 268.357 0.489 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1 257212666 CEKMCGYMEGAHLX-GFCCVEGCSA-N 289.339 0.974 0 40 CCAB CS(=O)(=O)NCCNc1ccc(-n2cccc2)nn1 90607783 KNGAWKDDGNCHSV-UHFFFAOYSA-N 281.341 0.228 0 40 CCAB CC(C)(C)CCS(=O)(=O)N1CCN2CCOC[C@@H]2C1 390833067 BNNRVHQNSIKHAL-LBPRGKRZSA-N 290.429 0.769 0 40 CCAB CCN(CCO)C[C@H](O)c1ccc2c(c1)OCCO2 62351708 VUENNXXEOINYTH-LBPRGKRZSA-N 267.325 0.805 0 40 CCAB Cc1cc(C)n(CC(=O)N[C@@H]2CCCCNC2=O)n1 40521873 DKUXBOFEQLWJCR-LLVKDONJSA-N 264.329 0.285 0 40 CCAB CCCCS(=O)(=O)c1ccc(S(N)(=O)=O)cn1 2027600 DWSRZPNRAIEUIN-UHFFFAOYSA-N 278.355 0.303 0 40 CCAB COC(=O)[C@H]1CCCN1C(=O)[C@H](C)n1cncn1 35221271 IYXOLYWHARURFG-DTWKUNHWSA-N 252.274 0.003 0 40 CCAB CNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O 19946392 PZHMBOMKEWBFAG-UHFFFAOYSA-N 256.327 0.507 0 40 CCAB OCCN[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O 19334331 KRBKAPSBHWQYFR-ZIAGYGMSSA-N 268.332 0.343 0 40 CCAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)NC[C@@H](C)O)C1 35611257 ISQDTIXEIQIODK-KXUCPTDWSA-N 250.364 0.180 0 40 CCAB Cn1cnc(N2CC[C@@H](C(=O)NC(C)(C)C)C2)cc1=O 1888844574 JXRAGYOTZNFBSP-SNVBAGLBSA-N 278.356 0.521 0 40 CCAB CC(=O)c1ccc(NC(=O)CSc2nncn2N)cc1 25098449 WMAROGWVBOTADD-UHFFFAOYSA-N 291.336 0.925 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1 36816285 YUAGHGMXZLPDDO-SNVBAGLBSA-N 278.308 0.790 0 40 CCAB CN1C(=O)CO[C@@H]2CCN(C3CCOCC3)C[C@@H]21 2037849879 AVSPPRFXTLWDPI-NWDGAFQWSA-N 254.330 0.097 0 40 CCAB CC(C)NC(=O)[C@H](C)N1CCN(C[C@H]2CCCOC2)CC1 2086865399 TZXZEJLOQZZBDG-LSDHHAIUSA-N 297.443 0.944 0 40 CCAB Cc1noc(CN2CCN([C@@H](C)C(=O)NC(C)C)CC2)n1 2086865269 BUWLSRYEJRUFJY-NSHDSACASA-N 295.387 0.409 0 40 CCAB CN([C@H]1CCCN(c2ncccn2)C1)S(=O)(=O)C1CC1 2086889324 IXJZPDVVGKQIPD-NSHDSACASA-N 296.396 0.869 0 40 CCAB O=C(c1ccc(OC[C@@H]2CCCO2)nc1)N1CC(O)C1 390825930 QPIWKOJICCMVHN-LBPRGKRZSA-N 278.308 0.456 0 40 CCAB NC(=O)C(=O)NC[C@@H](O)c1ccc(-c2ccsc2)o1 390832481 ZQFDVGMOMDZAHG-MRVPVSSYSA-N 280.305 0.643 0 40 CCAB CN1c2ccccc2[C@@H]2C(=O)N(C[C@@H]3CNC=N3)CC[C@@H]21 35566684 NLTSRERDVMFSQD-CQDKDKBSSA-N 284.363 0.821 0 40 CCAB C[C@]1(C(=O)NCC(=O)NC2CC2)CC1(Cl)Cl 32748273 FOKHLQSWOQMFGR-SECBINFHSA-N 265.140 0.965 0 40 CCAB COCCOCC(=O)Nc1ccc(C)c(-n2cnnn2)c1 31995093 OPYVKODINUUMQN-UHFFFAOYSA-N 291.311 0.572 0 40 CCAB C[C@@H](NCCn1cccn1)C(=O)N1CCCCC1 42540983 DDKGBKKYHXWKSJ-GFCCVEGCSA-N 250.346 0.874 0 40 CCAB O=C1[C@@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc(F)cc1 111014 PTRCHJYTVZWXFU-MCYUEQNJSA-N 289.262 0.631 0 40 CCAB COC(=O)[C@H]1C[C@H]2C[C@H](C[C@H](C(=O)OC)C2=O)C1=O 124699 NVJWINZXUQDIDN-HXFLIBJXSA-N 268.265 0.133 0 40 CCAB CC(C)(C)c1nccc(NC[C@H](O)CN2CCOCC2)n1 79016468 KJSMMYQLYOLABL-LBPRGKRZSA-N 294.399 0.879 0 40 CCAB Cc1ccccc1OCCNC(=O)[C@@H]1CC(=O)N(C)C1 55955760 XHVHRTDUBJKXJT-GFCCVEGCSA-N 276.336 0.968 0 40 CCAB NC(=O)CSc1nnnn1Cc1cccs1 25402849 ZYFGJIOUASHSIQ-UHFFFAOYSA-N 255.328 0.360 0 40 CCAB Cc1cc(=O)n2nc(NCC(=O)N3CCCC3)sc2n1 44897137 OKRIFQLEGKTCAC-UHFFFAOYSA-N 293.352 0.494 0 40 CCAB CCOC(=O)[C@H]1NCCN(Cc2ccccc2)C1=O 59246736 UOGGRRXSCOBDRB-LBPRGKRZSA-N 262.309 0.550 0 40 CCAB O=C(O)CCNC(=O)CCn1cnc2ccccc2c1=O 2210593 LWFTXLYBXLNZGK-UHFFFAOYSA-N 289.291 0.378 0 40 CCAB COc1ccsc1S(=O)(=O)NCCN1CC=CC1 104274550 SSDFZIBCUFWNDG-UHFFFAOYSA-N 288.394 0.907 0 40 CCAB C[C@@H](N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 22012448 WLRHCBVCBRGQHN-PRHODGIISA-N 268.267 0.791 0 40 CCAB in-vitro CC(C)OC(=O)[C@H]1[C@H]2[C@H]3C=C[C@H](O)[C@@H]2C[C@H](O)[C@@H]1O3 104263091 MKDLWWZQFRZOGY-IKRGOOTDSA-N 268.309 0.249 0 40 CCAB CN1C[C@@H](C(=O)NC[C@@H](c2cccs2)N(C)C)CC1=O 46144114 RDZXIPTXUVPKRL-QWRGUYRKSA-N 295.408 0.945 0 40 CCAB CN(CC(=O)N1CCc2ccccc21)S(C)(=O)=O 46120259 MLYSEAYWQKSRMK-UHFFFAOYSA-N 268.338 0.467 0 40 CCAB COCCCNC(=O)CN(C)C(=O)C[C@H]1C=CCC1 54538466 FCRMJKMRIYXYLD-LBPRGKRZSA-N 268.357 0.954 0 40 CCAB CC[C@H](C)NC(=O)CN1C(=O)N[C@@H](CCSC)C1=O 3321609 TYUGRAJIWILNEU-IUCAKERBSA-N 287.385 0.575 0 40 CCAB C[C@@H]1CN(C(=O)COCC2CC2)C[C@@H]1N1CCOCC1 76052835 RLWKKYOMVHHAJR-OCCSQVGLSA-N 282.384 0.592 0 40 CCAB Cc1nc([C@H]2CCCN2C(=O)CCn2cncn2)no1 76043652 PHCHTUJWJHMQND-SNVBAGLBSA-N 276.300 0.723 0 40 CCAB O=C(Nc1ccncc1)C(=O)N1CCCC[C@H]1CCO 13720922 SEJQPJDEYARKPW-LBPRGKRZSA-N 277.324 0.784 0 40 CCAB CN(C)C[C@H]1CCCCN1C(=O)[C@H]1CC(=O)N(C)C1 65464035 LIOYUKCOUYNTKV-NWDGAFQWSA-N 267.373 0.407 0 40 CCAB COc1ccccc1CNCCNC(=O)c1nonc1N 4488609 MTRNZSDOFKGYKE-UHFFFAOYSA-N 291.311 0.180 0 40 CCAB CN1C[C@@H](C(=O)NC[C@H](c2ccsc2)N(C)C)CC1=O 65588479 PZQXRMVCHYVSML-NWDGAFQWSA-N 295.408 0.945 0 40 CCAB CC[C@H](C)NC(=O)Cn1nnn(-c2cccs2)c1=O 14136717 LCINBIKZQGAZGK-QMMMGPOBSA-N 281.341 0.405 0 40 CCAB COc1cccc(CN[C@H](C)C(=O)O)c1OCC(=O)O 62716962 ZORWWORRLJVJTP-MRVPVSSYSA-N 283.280 0.721 0 40 CCAB C[C@H](OC(=O)c1cc(Cl)ccc1O)C(=O)NC(N)=O 5746569 WDOMBSDGBSSWSV-YFKPBYRVSA-N 286.671 0.786 0 40 CCAB O=C1C[C@H](N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)[C@H]2CO[C@@H]1O2 15188484 WPWKPJTVPOJIJC-HJBBBRLISA-N 277.276 0.021 0 40 CCAB CN1CCN(C(=O)[C@H]2COCCO2)C2(CCCCC2)C1 80941336 UUJKYMOTEOPWQW-CYBMUJFWSA-N 282.384 0.879 0 40 CCAB CC(C)OC[C@H](O)Cn1c(-c2ccccn2)noc1=O 95975435 RDDSJTGMMJZYTF-SNVBAGLBSA-N 279.296 0.684 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2cccn2C)CC1 69697991 AAKKFGCWNBDJNQ-GFCCVEGCSA-N 265.357 0.554 0 40 CCAB Cc1cc(CN2CCO[C@H](Cn3cncn3)C2)on1 72253371 FAUVDARZUJSJMP-LBPRGKRZSA-N 263.301 0.476 0 40 CCAB O=C1NC(=O)[C@@]2(CCN(C(=O)[C@H]3CCc4ccccc43)C2)N1 72290749 NWJSLPOCXGNRBO-LRDDRELGSA-N 299.330 0.527 0 40 CCAB CN(CC1CCC1)C(=O)NCCCN1CCC[C@H]1C(N)=O 95395177 DGQSTMXCCFMRQM-ZDUSSCGKSA-N 296.415 0.768 0 40 CCAB CS(=O)(=O)N1CCC(C(=O)Nc2ncccc2O)CC1 22102389 JQWAEPQDPVSKBQ-UHFFFAOYSA-N 299.352 0.397 0 40 CCAB CS(=O)(=O)N1CCC[C@@H](Cc2ncccn2)C1 72381738 BEJLMIJNYYPSSL-JTQLQIEISA-N 255.343 0.691 0 40 CCAB Cn1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1=O 44597073 RMVGRGOEXNWXIS-UHFFFAOYSA-N 271.276 0.737 0 40 CCAB COc1ccnc(N2CCN(C(=O)N[C@H]3C[C@H]3C)CC2)n1 78446921 DLHZDBYGXGCTFE-MNOVXSKESA-N 291.355 0.725 0 40 CCAB O=C(O)CN(CC(=O)N1CCC(O)CC1)c1ccccc1 34926603 KGLXKISDFWZSCD-UHFFFAOYSA-N 292.335 0.561 0 40 CCAB CC(=O)N1CCO[C@H](c2nn(C)c3ncccc23)C1 72380982 QEOZIBKBIRHOCK-NSHDSACASA-N 260.297 0.888 0 40 CCAB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1 218562242 FZMZECCPMXHUAZ-GMXVVIOVSA-N 283.349 0.542 0 40 CCAB CCN(CC)C(=S)NC[C@@H]1CCS(=O)(=O)C1 40168474 CFUKVGNCGLEYRO-VIFPVBQESA-N 264.416 0.637 0 40 CCAB CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccccc1F 225962233 ODJKIRZPEQMZIG-UHFFFAOYSA-N 289.332 0.502 0 40 CCAB CC(C)c1cc(C(=O)NC[C@@H](C)c2nnn[nH]2)no1 97102543 LSYANFZUTMVVTJ-SSDOTTSWSA-N 264.289 0.845 0 40 CCAB CC(C)(C)OC(=O)N[C@@]1(CN)C[C@H]1CS(C)(=O)=O 96525616 KNLOGSRVAIWECG-GZMMTYOYSA-N 278.374 0.273 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)n1 96517451 QOJOUKGUPHOIKW-SECBINFHSA-N 251.286 0.840 0 40 CCAB CC[C@@H](C)[C@@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O 98063884 ZOCARLICXBYTSQ-PHDIDXHHSA-N 264.289 0.846 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)n1 96517450 QOJOUKGUPHOIKW-VIFPVBQESA-N 251.286 0.840 0 40 CCAB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(N)CO)cc1 242463595 DFKMVCJFEHZUEU-RDBSUJKOSA-N 283.393 0.839 0 40 CCAB CO[C@@H]1CCC[C@@H](N(C)C(=O)c2ccnnc2)[C@H]1O 257328244 XEUXBADYKCVZBM-IJLUTSLNSA-N 265.313 0.477 0 40 CCAB Nc1nc(N)c2c(n1)O[C@@]1(CCN(Cc3ccncc3)C1)C2 257322932 WIBVFLWYMANCDN-HNNXBMFYSA-N 298.350 0.616 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ncccc2C)C1 257258549 KUMCUMUGJHEZDW-GFCCVEGCSA-N 290.367 0.140 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C(=O)O 252515645 MJMSROPJBIXBPJ-FXPVBKGRSA-N 289.740 0.633 0 40 CCAB O=C(CCN1CCOCC1)N1CCC[C@H]1c1cnccn1 257330817 XQEUKYYNHHZAJR-AWEZNQCLSA-N 290.367 0.862 0 40 CCAB COc1ccccc1C(=O)N1CC[C@H](S(C)(=O)=O)C1 96364908 XWTJSYSBQGWRBC-JTQLQIEISA-N 283.349 0.954 0 40 CCAB O=C(O)[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)c2ccccc21 91436458 FOQNVFQZNRVNKH-SNVBAGLBSA-N 293.304 0.787 0 40 CCAB C[C](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 1560407428 ANUQKYUAHBMVJY-PTZCXBDSSA-N 284.313 0.917 0 40 CCAB Cc1ccnn1-c1ccc(C(=O)N2CCNC(=O)C2)cc1 23420520 JPZPQQOSJCUODY-UHFFFAOYSA-N 284.319 0.753 0 40 CCAB Cc1cc(NC(=O)CCSc2nc(N)cc(=O)[nH]2)no1 13945460 TWARMHSMXSABQJ-UHFFFAOYSA-N 295.324 0.769 0 40 CCAB CC[C@H](C)C[C@H](NC(=O)[C@@H](C)O)C(=O)O[C@@H](C)C(=O)O 2060999892 NBLTXCREJJQIFN-JXUBOQSCSA-N 289.328 0.305 0 40 CCAB Cn1ccc(C(=O)N[C@H]2CCc3onc(CO)c3C2)n1 2055729847 UCQOKSVRKVUDGC-QMMMGPOBSA-N 276.296 0.188 0 40 CCAB COc1ncccc1CNC(=O)[C@H]1CCS(=O)(=O)C1 45076300 ZDLIMEAUAMVGAO-JTQLQIEISA-N 284.337 0.141 0 40 CCAB CC(C)N(CC(N)=O)CC(=O)NCCc1ccc(F)cc1 31345405 GVNPMUWXPKGFRB-UHFFFAOYSA-N 295.358 0.680 0 40 CCAB COC[C@H](C)NS(=O)(=O)N(C)Cc1ccccc1 40497219 MMRHDDUHBXIJNH-NSHDSACASA-N 272.370 0.988 0 40 CCAB Cc1cccc2ncn(C[C@H]3CNCCO3)c(=O)c12 32533126 PCAQYVCTGLVRAJ-LLVKDONJSA-N 259.309 0.693 0 40 CCAB CS(=O)(=O)c1cccc(C(=O)N2CCNCC2)c1 21958698 GWEJONLWODDJEY-UHFFFAOYSA-N 268.338 0.136 0 40 CCAB in-vitro O=C(O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 22176358 VJRWGBYOEDUCSR-MWLCHTKSSA-N 267.256 0.415 0 40 CCAB O=C(CCn1cccn1)N[C@@H]1CCCCNC1=O 42479365 XZJSJSQXZDGDLU-SNVBAGLBSA-N 250.302 0.058 0 40 CCAB CSCC(=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 47895785 PQMLLFIUQBVAOJ-UHFFFAOYSA-N 271.342 0.321 0 40 CCAB C[C@H]1CN([C@H](C)CNC(=O)[C@@H]2CCCO2)C[C@@H](C)O1 106056111 IJUMMMLZFSZDTC-NDBYEHHHSA-N 270.373 0.779 0 40 CCAB CCN1CCCC[C@@H]1C(=O)N1CCN(C(=O)OC)CC1 78499321 KBHXYPVHYAUWMM-GFCCVEGCSA-N 283.372 0.771 0 40 CCAB Cn1cccc1CNC(=O)c1ccc2nnnn2c1 79486337 NBKUBJAVUGNJQU-UHFFFAOYSA-N 256.269 0.393 0 40 CCAB CC1(C)OC[C@@H]([C@@H](O)[C@H]2OC(C)(C)O[C@H]2CO)O1 2557126 CKMMCZAVXJINCZ-QEYWKRMJSA-N 262.302 0.011 0 40 CCAB CCN1C[C@@H](NS(=O)(=O)c2cnn(CC)c2)[C@H](C)C1 107059061 ILSBMNBWWACEAW-ZYHUDNBSSA-N 286.401 0.522 0 40 CCAB COC(=O)c1nnn(-c2cc(C)ccc2OC)c1N 4745218 VEOIXLVCSXGZHR-UHFFFAOYSA-N 262.269 0.953 0 40 CCAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 26187039 HGGAKXAHAYOLDJ-ZSJKCOSDSA-N 285.321 0.374 0 40 CCAB in-vitro Cc1ccccc1CCNC(=O)C[S@](=O)CCO 95432500 GZNFSOOXHIIDGQ-SFHVURJKSA-N 269.366 0.395 0 40 CCAB C[C@@H](C(=O)O)N1CCN(Cc2cscn2)CC1 51659584 XLJUTPJBKMSAAW-VIFPVBQESA-N 255.343 0.734 0 40 CCAB Cc1ccn2c(=O)cc(CS(C)(=O)=O)nc2c1 44954076 LOZGCESYEATAQA-UHFFFAOYSA-N 252.295 0.548 0 40 CCAB CCCCNC(=O)Cc1c(C)nc2nc(N)nn2c1C 9512971 JFWBBBKKILBLIP-UHFFFAOYSA-N 276.344 0.782 0 40 CCAB CCc1cc(C)c(C(=O)NC[C@H](O)CN2CCOCC2)o1 95442300 RBTHUDCSIJANBH-LBPRGKRZSA-N 296.367 0.573 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)C2CCC2)C1 29207307 FMQGCGRUCLBNJA-SNVBAGLBSA-N 260.359 0.327 0 40 CCAB CCOC(=O)C(=O)Nc1sc(C)c(C)c1C(N)=O 2787611 DBXHJQJGVZQZIV-UHFFFAOYSA-N 270.310 0.965 0 40 CCAB Cc1cc(NC(=O)N[C@@H](C)c2nncn2C)n(C)n1 46964099 GJRABGXAOWKCKS-QMMMGPOBSA-N 263.305 0.740 0 40 CCAB CN1CCN(C(=O)[C@H]2CC[C@@H](N)C2)C(C)(C)C1=O 94866243 NWJHSLRVZKYWMH-VHSXEESVSA-N 253.346 0.193 0 40 CCAB CCc1nnsc1C(=O)NCCNC(=O)C(C)C 22702409 YFONGDIDSUXCCJ-UHFFFAOYSA-N 270.358 0.603 0 40 CCAB C[C@@H]1CCC(=O)[C@H](C(=O)C[C@@H]2CC(=O)NC2=O)C1 27619649 UTGHRSAEFPGUFV-IWSPIJDZSA-N 251.282 0.614 0 40 CCAB COc1ccc(-n2nnc(C(N)=O)c2N)cc1Cl 13682143 CUJKNUCYHDVVQQ-UHFFFAOYSA-N 267.676 0.610 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1cc2c(s1)CCC2 4462251 NZPLYYCGJWAFDL-UHFFFAOYSA-N 294.332 0.945 0 40 CCAB O=C(O)CCN(C[C@@H]1CCCO1)C(=O)[C@H]1CCCO1 71729818 DFVJFCLEOWXIEO-WDEREUQCSA-N 271.313 0.648 0 40 CCAB CS[C@]1(N2CCCCCC2)NN=C(C)C(=O)N1 19912507 HKLUBYQESKCGGL-NSHDSACASA-N 256.375 0.932 0 40 CCAB Cn1cc(CN2CCCN(C(=O)[C@@H]3CCOC3)CC2)cn1 69626721 OLAAJZBGJXLRCX-CQSZACIVSA-N 292.383 0.491 0 40 CCAB CCOc1nnc(CN[C@@H]2CCc3ncnn3C2)s1 69742752 MICLUAQQDAIYFF-MRVPVSSYSA-N 280.357 0.633 0 40 CCAB CN(Cc1nc(C(C)(C)C)no1)[C@H]1CCS(=O)(=O)C1 69921350 CGVYPZOEFKTWGS-VIFPVBQESA-N 287.385 0.986 0 40 CCAB Cc1cc(N2CCN([C@@H](C)C(N)=O)CC2)nc(C(C)C)n1 84111517 HITOSMSDNLNAER-LBPRGKRZSA-N 291.399 0.904 0 40 CCAB Cc1nc(CN2CCN(c3nc(C(C)C)no3)CC2)n[nH]1 97086066 WIGWJXOGRUIFAY-UHFFFAOYSA-N 291.359 0.942 0 40 CCAB O=S(=O)(c1c[nH]cn1)N1CCC[C@@H](Cn2cncn2)C1 95994986 HTGBHOOBGSPRJJ-JTQLQIEISA-N 296.356 0.102 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC)CN1C(=O)c1cccc(C)n1 95957510 AQQLFRXHTYTKAK-JQWIXIFHSA-N 278.308 0.793 0 40 CCAB CCO[C@H]1COC[C@@H]1NC(=O)c1cnn2ccn(C)c12 65470323 RAURJDVOHQMCEA-QWRGUYRKSA-N 278.312 0.207 0 40 CCAB CC(C)NC(=O)[C@H]1CN(CC2CC2)Cc2ncnn2C1 306136535 PWCMNCFGGYHXOP-LBPRGKRZSA-N 277.372 0.645 0 40 CCAB CCN1CCN(Cc2ncc(C(=O)O)c(C)n2)CC1 217346329 NGZDKFFBBSOZHY-UHFFFAOYSA-N 264.329 0.621 0 40 CCAB Cc1nn(CCC(N)=O)c(=O)c2cc3ccsc3n12 72373503 JFHNBZIZBLSOBX-UHFFFAOYSA-N 276.321 0.895 0 40 CCAB COC[C@@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218013342 DWMANUWJDSFGGD-RWMBFGLXSA-N 269.366 0.789 0 40 CCAB CN(C[C@H]1CCCN1C(=O)CN)C(=O)OC(C)(C)C 79409028 FKXKYJCFQQUGBI-SNVBAGLBSA-N 271.361 0.803 0 40 CCAB CC(=O)N1CCC(c2nc(C)cc(NCC(N)=O)n2)CC1 72365045 YRXYQYRDKKCPBA-UHFFFAOYSA-N 291.355 0.408 0 40 CCAB CC(=O)N(C[C@H]1CCCN(C(=O)[C@H](C)N)C1)C1CC1 79417799 PHRJZXSKPWLKQR-JQWIXIFHSA-N 267.373 0.583 0 40 CCAB O=C(Nc1ncccn1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 221830817 WHFZYDKUFROWRU-AATLWQCWSA-N 259.265 0.938 0 40 CCAB Cc1cc(C)cc(NC(=O)CN(C)S(=O)(=O)N(C)C)c1 225962144 ZFMZRHRULQLWRA-UHFFFAOYSA-N 299.396 0.980 0 40 CCAB Cn1nccc1C(=O)NCC(=O)NCc1ccc(F)cc1 226743584 GTPCOJXNSIDQDN-UHFFFAOYSA-N 290.298 0.605 0 40 CCAB CCN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2ccnnc2)C1 96040666 QHDSMCOGLPWLJA-MJBXVCDLSA-N 290.367 0.706 0 40 CCAB COC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2nccn2C1 96059108 RJHJCESXHGNLFQ-JTQLQIEISA-N 285.369 0.454 0 40 CCAB CCS[C@H]1CCCC[C@H]1NC(=O)Cn1cnnn1 96456074 SHCFELDPEWGUTR-ZJUUUORDSA-N 269.374 0.854 0 40 CCAB COCCN1C[C@@H]2CN(Cc3c(C)noc3C)C[C@@H]2C1=O 96244984 UUMQIMVPJSFKDM-JSGCOSHPSA-N 293.367 0.828 0 40 CCAB CN(C(=O)N1C[C@@H]2CCN(C)[C@@H]2C1)C1CCOCC1 334633458 RTCWLCGZKJCQBM-WCQYABFASA-N 267.373 0.853 0 40 CCAB Cn1nccc1C(=O)NCCC(=O)N1CCCCC1 96192405 MHJFVJSIRGYRAG-UHFFFAOYSA-N 264.329 0.553 0 40 CCAB O=c1c2n[nH]c(=O)n2ccn1Cc1ccccc1F 96530617 CZKLBBISBCMAQR-UHFFFAOYSA-N 260.228 0.372 0 40 CCAB CN1CCN(C(=O)c2ccc(F)cc2)[C@@H](C(=O)N(C)C)C1 257299718 RRFKOZOSXWWUGR-CYBMUJFWSA-N 293.342 0.670 0 40 CCAB C[C@@H]1[C@H](N)C(=O)N1c1cnn(C[C@H]2CCCO2)c1 252536793 JOLUGHJPRCCJCV-IEBDPFPHSA-N 250.302 0.125 0 40 CCAB COc1ccc(C(=O)N2CC[C@@](O)(CN(C)C)C2)cc1F 257208898 BNZWIPDQURPTGU-OAHLLOKOSA-N 296.342 0.973 0 40 CCAB Cc1ccn(CCC(=O)N2CCOC[C@H]2c2ccn[nH]2)n1 257214720 CNEOUGNGWMAPKV-ZDUSSCGKSA-N 289.339 0.905 0 40 CCAB CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CS(=O)(=O)C1 256055097 ZESHDPYTLLIPHF-ZETCQYMHSA-N 279.314 0.009 0 40 CCAB C[C@@H](CN1CCOCC1)N(C)Cc1cc(C(N)=O)cs1 279384487 JMVOPTOWPHVIHD-NSHDSACASA-N 297.424 1.000 0 40 CCAB CNC(=O)C(=O)NC[C@H](OC)c1ccc(C)s1 96104835 JYRZFYOUGBWJEF-QMMMGPOBSA-N 256.327 0.606 0 40 CCAB CC(C)N1Cc2ccnn2[C@H](CCNS(C)(=O)=O)C1 585112150 JGEHFEUWFVHULK-GFCCVEGCSA-N 286.401 0.588 0 40 CCAB CNC(=O)C[C@@H]1CN(Cc2ccc(F)cn2)C[C@@H]1OC 585276774 IQUFHSAJTFJGFD-MFKMUULPSA-N 281.331 0.804 0 40 CCAB CS(=O)(=O)NC[C@@H]1CN(CC2CC2)Cc2ccnn21 585112509 QKLBQPCZFICUJE-GFCCVEGCSA-N 284.385 0.199 0 40 CCAB CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccoc1 585288059 OQCVQIVAWDQYNX-MCIONIFRSA-N 297.351 0.746 0 40 CCAB Cc1cc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)no1 49318919 KAFNHJFXZZDSBA-SECBINFHSA-N 287.341 0.137 0 40 CCAB CC(C)=C[C@@H]1[C@@H](C(=O)NCCS(N)(=O)=O)C1(C)C 56862681 YKUGLSJZQLFQPJ-ZJUUUORDSA-N 274.386 0.630 0 40 CCAB C[C@@H](O)CN1CCC(CN(C)Cc2cnn(C)c2)CC1 69897160 AYVBOXYBIVVVDN-CYBMUJFWSA-N 280.416 0.945 0 40 CCAB COCCN1CCN(c2cncc(OC)n2)CC1 96406662 KABOROPYEUUYKW-UHFFFAOYSA-N 252.318 0.254 0 40 CCAB CN(C(=O)CCCC(=O)O)[C@@H]1CC[S@](=N)(=O)C1 725351807 QNHSTDWTEAKGEX-RBHXEPJQSA-N 262.331 0.519 0 40 CCAB CN(C)[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C(C)(C)C)nn1 1549161869 OQLLMMVKMFAICB-HOSYDEDBSA-N 268.361 0.266 0 40 CCAB CN1CCO[C@@H](CNC[C@@H](O)COCc2ccco2)C1 106908585 ULJDXKXUQHIVLH-OCCSQVGLSA-N 284.356 0.077 0 40 CCAB C[C@H]1CC[C@H](O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 5082354 LREJCOUCRDOELB-ZDDJMSTPSA-N 269.341 0.587 0 40 CCAB CN(C)S(=O)(=O)n1cnc2c(=S)[nH]cnc21 5525008 HSUISWHEOQVNIJ-UHFFFAOYSA-N 259.316 0.143 0 40 CCAB COc1ccc(CC(=O)O[C@@H](C)C(N)=O)cc1OC 5666292 FAWGFCMOUPVQBJ-QMMMGPOBSA-N 267.281 0.663 0 40 CCAB CC(C)NC(=O)CN(c1ccccc1)S(C)(=O)=O 19946011 JOTDYJKGQGYBFV-UHFFFAOYSA-N 270.354 0.977 0 40 CCAB Cc1cc(N2CCO[C@@H](C(=O)NC3CC3)C2)nc(C)n1 1889065451 XMFKPOMHWFYEII-GFCCVEGCSA-N 276.340 0.577 0 40 CCAB CC[C@H]1C(=O)NCCN1C(=O)c1ccc(CN)cc1 104136773 OFKKEQXFQFKSRV-LBPRGKRZSA-N 261.325 0.496 0 40 CCAB O=C1CC[C@@H](NC(=O)Cc2ccccc2F)C(=O)N1 3800751 IFJFRGRQDQLEEX-SNVBAGLBSA-N 264.256 0.290 0 40 CCAB CS(=O)(=O)N[C@@H]1CCCN(Cc2ccncc2)C1 118888630 KZYUZQOKMGCPRD-GFCCVEGCSA-N 269.370 0.595 0 40 CCAB Cc1ccc2nc(CSc3n[nH]c(N)n3)cc(=O)n2c1 5472745 YXCJLQOCRGBSTM-UHFFFAOYSA-N 288.336 0.996 0 40 CCAB Cn1c(=O)n(C)c2c(N3C[C@@H]4CCC[C@H]4C3)ncnc21 2086929638 OZYLZRXIAZMMOY-UWVGGRQHSA-N 273.340 0.903 0 40 CCAB O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccnc1 974235 WKNCYRYHFFTYMO-QWRGUYRKSA-N 266.322 0.227 0 40 CCAB CC(=O)N1C[C@H]2OCC[C@H]2[C@@H](C(=O)NC2CCCC2)C1 2055746222 BOEQMMFMUSRPGE-MELADBBJSA-N 280.368 0.929 0 40 CCAB CN1CCN(C(=O)N2CC[C@H](OCC3CC3)C2)CC1 575414450 NJWLDZHFOJFQDY-ZDUSSCGKSA-N 267.373 0.855 0 40 CCAB Cc1cc(C(=O)NCCOCCn2ccnc2)nn1C 575619147 HJYUSORRULJTSE-UHFFFAOYSA-N 277.328 0.372 0 40 CCAB O=C(c1cccnc1)N1CCN(c2ncncc2F)CC1 2298032368 SJTJVYDKLGLTNX-UHFFFAOYSA-N 287.298 0.973 0 40 CCAB O=C(O)c1cn(CCN2C(=O)c3ccccc3C2=O)nn1 20596623 ACNLDHOQBADZGN-UHFFFAOYSA-N 286.247 0.273 0 40 CCAB Cn1c(O)nc2nc(N3CCCC3)sc2c1=O 33268212 YVDHTDATNJZNMF-UHFFFAOYSA-N 252.299 0.696 0 40 CCAB CC(C)=C[C@H]1[C@H](C(=O)N2CCN(CC(N)=O)CC2)C1(C)C 54482652 JIJKRJREVGFWNB-GXTWGEPZSA-N 293.411 0.854 0 40 CCAB C[C@H](NC(=O)c1ccc(N(C)C)cc1F)C(N)=O 96002297 OKSAPWDIAPJHFZ-ZETCQYMHSA-N 253.277 0.495 0 40 CCAB O=C(O)CSc1nnc(SCC(=O)O)s1 3133987 DRWZLZORCZNETP-UHFFFAOYSA-N 266.325 0.892 0 40 CCAB CN(C(=O)NC1CC1)[C@@H]1CCC[C@@H]1S(C)(=O)=O 79059768 KYGCNOVYSWLZGC-ZJUUUORDSA-N 260.359 0.756 0 40 CCAB C[C@@]1(C(=O)N2CCN(Cc3cccnc3)CC2)CCCN1 79517828 JRNMJTIKOKIPKM-INIZCTEOSA-N 288.395 0.868 0 40 CCAB CCN(CC)C(=O)C[C@@H](C)c1c(C)n(C)c(=O)n(C)c1=O 3846643 PEOCMDLHPGMSEZ-SNVBAGLBSA-N 295.383 0.754 0 40 CCAB CC1(C)O[C@@H]2O[C@@H](CN)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 3851454 AVTBCTQHGBMWTA-CHHOWFRJSA-N 259.302 0.342 0 40 CCAB Cc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(O)c1 35180458 RMJFZNDSQRXXGW-JTQLQIEISA-N 283.349 0.960 0 40 CCAB CC[C@@H](C)NC(=O)C(=O)NCc1ccc2c(c1)OCO2 6355840 AGNDDLYJHOEBDP-SECBINFHSA-N 278.308 0.946 0 40 CCAB CCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)ccc1=O 35219309 RNRXKKMEGAAMQV-LBPRGKRZSA-N 295.339 0.581 0 40 CCAB CC(C)c1cc(C(=O)NCCN2CCOCC2)n[nH]1 44902813 GLSVTEASBGNXRZ-UHFFFAOYSA-N 266.345 0.595 0 40 CCAB COCCCS(=O)(=O)NC[C@](C)(O)c1cccs1 95461909 DMCADWNCLFUKCS-NSHDSACASA-N 293.410 0.912 0 40 CCAB Cc1cc2n(n1)C[C@H](CN[C@@H]1CCCN(C)C1)CN2 58300185 YFUXPMHVMYLJNB-CHWSQXEVSA-N 263.389 0.917 0 40 CCAB NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10745838 CYXMKNKXCFITFO-ZETCQYMHSA-N 260.340 0.387 0 40 CCAB Cc1nc([C@@H]2CCCN2C(=O)CN2CCCNC2=O)no1 72299011 DPWVNLPWZWSOHA-JTQLQIEISA-N 293.327 0.457 0 40 CCAB C[C@@H](C(=O)NOCc1ccccc1)S(C)(=O)=O 48062318 DOQBFMOLUAJZKG-VIFPVBQESA-N 257.311 0.668 0 40 CCAB O=C1COc2ccccc2CN1[C@@H]1CCS(=O)(=O)C1 12062831 KVKVSWMSFHXXDC-LLVKDONJSA-N 281.333 0.595 0 40 CCAB Cn1cc(NC(=O)c2ccccc2F)c(C(N)=O)n1 2794746 FZRUSKHUJIHNFK-UHFFFAOYSA-N 262.244 0.910 0 40 CCAB CNC(=O)C(=O)NCCOc1ccc(C)c(C)c1 59417391 HUTRSYVPVFPSDR-UHFFFAOYSA-N 250.298 0.544 0 40 CCAB COc1ncccc1NC(=O)[C@@H]1CCS(=O)(=O)C1 48249965 QLHQJXWESNPFDZ-MRVPVSSYSA-N 270.310 0.463 0 40 CCAB COc1ccccc1-n1ccn2c(=O)[nH]nc2c1=O 101273797 YHSMJCWZBCGYLK-UHFFFAOYSA-N 258.237 0.182 0 40 CCAB O=C(O)c1ccc(C(=O)NC[C@H]2COCCO2)cc1 38063298 GGVVMVNVAIAQQZ-NSHDSACASA-N 265.265 0.530 0 40 CCAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnnn1C 3575848 QHQFENIHCVYLCM-BDAKNGLRSA-N 269.374 0.997 0 40 CCAB O=C(CCCn1cncn1)N[C@@H]1CCc2nccn2C1 72278781 VRDJHJWDWDEXHO-LLVKDONJSA-N 274.328 0.386 0 40 CCAB O=C(O)CC[C@H](C(=O)O)N1Cc2ccccc2C1=O 6117319 RVTDLRPXGAMZGP-SNVBAGLBSA-N 263.249 0.960 0 40 CCAB COc1ccc(OC)c(CNC(=O)[C@H]2CCC(=O)N2)c1 65437715 CKLFDVSIWIYLIK-LLVKDONJSA-N 278.308 0.599 0 40 CCAB CN(C)[C@H](CNC(=O)[C@@H]1CCC(=O)N1)c1ccco1 65428982 LQDAQJNCXGLHEV-VHSXEESVSA-N 265.313 0.277 0 40 CCAB Cc1cc(C(=O)OCC(=O)N2CCNC2=O)c(C)o1 5992187 LGTHSECEIPZQEX-UHFFFAOYSA-N 266.253 0.605 0 40 CCAB CC(C)(C)NC(=O)CN[C@H](C(N)=O)c1ccccc1 68366350 GTTGBPOKUYBLBG-LBPRGKRZSA-N 263.341 0.717 0 40 CCAB N[C@@H]1CC[C@H](C(=O)NCCn2cc(Cl)cn2)C1 72435787 RQURPRCDKJSYIF-WCBMZHEXSA-N 256.737 0.780 0 40 CCAB CC(C)OC[C@@H](O)CN(C)CC(=O)NC(C)(C)C 96990401 YVPFPMZQOZWBNW-NSHDSACASA-N 260.378 0.619 0 40 CCAB Cc1nc(C)c(CC(=O)N2CCN(C)C[C@@H]2C)c(=O)[nH]1 89499549 RGNLSHZHBHIESN-VIFPVBQESA-N 278.356 0.092 0 40 CCAB CCCc1nn(Cc2nnnn2-c2ccccc2)c(=O)o1 89960550 UEALIBNFTAKOAP-UHFFFAOYSA-N 286.295 0.813 0 40 CCAB CNC(=O)NC(C)(C)C(=O)N1CCC[C@H](n2cncn2)C1 75602586 PWTSOMGXKULZGK-JTQLQIEISA-N 294.359 0.149 0 40 CCAB c1ccc(CNC[C@H]([C@@H]2CCOC2)N2CCOCC2)nc1 75763644 KWWFMSCQBPXVKL-GDBMZVCRSA-N 291.395 0.909 0 40 CCAB COCCOCCC(=O)NCCSCC(C)(C)O 76017996 IRIIEMXJZXZGAV-UHFFFAOYSA-N 279.402 0.660 0 40 CCAB Cc1cccc(N2CCC(S(N)(=O)=O)CC2)n1 408310611 TUFLTJFUKUPDME-UHFFFAOYSA-N 255.343 0.647 0 40 CCAB COCCCNS(=O)(=O)Cc1cccc(N)c1 37054159 MYYRLVAFBVIVDP-UHFFFAOYSA-N 258.343 0.725 0 40 CCAB NC(=O)CCc1cccc([C@@H]2CCCN(CC(=O)O)C2)n1 72366613 CBGUEHRRYSRYMK-LLVKDONJSA-N 291.351 0.764 0 40 CCAB CC(=O)N(C[C@H]1CCCCN1C(=O)CN)C(C)C 79417374 MHLHDLUIJXNEIG-GFCCVEGCSA-N 255.362 0.583 0 40 CCAB Nc1nc(N2CCN(c3ncccn3)CC2)c2nc[nH]c2n1 31818726 BWAOKTXAYDXYMZ-UHFFFAOYSA-N 297.326 0.052 0 40 CCAB CN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)CN)C1 79409047 BXYLTEYPEAHUHD-JTQLQIEISA-N 271.361 0.803 0 40 CCAB COC(=O)CNc1cc(S(C)(=O)=O)ccc1F 26790175 LXANMJPQQOSSNV-UHFFFAOYSA-N 261.274 0.814 0 40 CCAB CCOC(=O)[C@@H](CCC(=O)O)NC(=O)C(F)(F)F 33374276 FDYYYAZAOZPMTO-RXMQYKEDSA-N 271.191 0.461 0 40 CCAB CN(C)c1nc(N)nc(CS[C@H]2CCCCNC2=O)n1 78555638 ZEJIWAWXVLFVAV-QMMMGPOBSA-N 296.400 0.422 0 40 CCAB CN1C(=O)[C@@](C)(C(=O)NCCO)Sc2ccccc21 40808197 MDRNJDHOETVUJK-CYBMUJFWSA-N 280.349 0.622 0 40 CCAB COc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 40167055 YBNJLXGZIXAUPW-GHMZBOCLSA-N 282.321 0.390 0 40 CCAB CC(=O)N[C@H](C)C1CCN(C(=O)Cn2cccn2)CC1 331054965 KFDGPXFXTMSVLJ-LLVKDONJSA-N 278.356 0.646 0 40 CCAB CCCn1c([S@@](=O)C[C@@H]2CCCCO2)n[nH]c1=O 96452436 LAJZDARDCQIJBY-NIVTXAMTSA-N 273.358 0.658 0 40 CCAB CNC(=O)c1cc2c(nc1N(C)C)CCN(C)CC2 96260319 KWJVIBBGNSZJKQ-UHFFFAOYSA-N 262.357 0.538 0 40 CCAB Cc1cc(CN2CCC(N3CCNC3=O)CC2)no1 52216404 BPILFDAMUNNISC-UHFFFAOYSA-N 264.329 0.973 0 40 CCAB CC(=O)NC[C@@H]1CN([C@H]2CCCC[C@@H]2O)CCO1 252485878 BHTDDLBZAFALAN-AGIUHOORSA-N 256.346 0.127 0 40 CCAB O=C(COc1cccc(F)c1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O 257298049 RJXFVRMORXBSPH-UMVBOHGHSA-N 297.326 0.985 0 40 CCAB Cn1nccc1COCC(=O)Nc1nnc2n1CCCC2 284530595 CASVNSCYPKQXSP-UHFFFAOYSA-N 290.327 0.503 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1ccc(Cl)o1 29684072 DUQDXZPSQRUERN-UHFFFAOYSA-N 266.706 0.212 0 40 CCAB NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)COC2 69095138 BYBSCGSWVJYRPZ-LBPRGKRZSA-N 296.348 0.355 0 40 CCAB O=C(c1cccnc1)N1CCN(S(=O)(=O)C2CC2)CC1 42384050 LOMPFHXDPIDUND-UHFFFAOYSA-N 295.364 0.332 0 40 CCAB CC(C)C[C@@H](NC(=O)[C@@H]1CCOC1)C(=O)Nc1cc[nH]n1 103985112 BPGIJHTVIWTXMB-GHMZBOCLSA-N 294.355 0.916 0 40 CCAB Cc1cccc(OCCNC(=O)[C@@H]2C[C@H](O)CN2)c1 42897735 WTYXLBHURXZMIV-AAEUAGOBSA-N 264.325 0.213 0 40 CCAB COC[C@H]1CCCN(CC(=O)N2CCOCC2)C1 62160774 YMXXVSPZKGAOLP-LBPRGKRZSA-N 256.346 0.204 0 40 CCAB CCCS(=O)(=O)N1CC[C@H](CN2CCOCC2)C1 96428470 ZQRKSXHQARESTD-GFCCVEGCSA-N 276.402 0.380 0 40 CCAB NS(=O)(=O)N1CC[C@@H](COCc2ccccc2)C1 96428610 ZBXRIIKESIZXMD-GFCCVEGCSA-N 270.354 0.729 0 40 CCAB Cc1ccc(N2CCN(c3ncnc4[nH]cnc34)CC2)nn1 1775973039 DVANQMZLULMCID-UHFFFAOYSA-N 296.338 0.778 0 40 CCAB Cn1c(=O)c2c(nc([C@H]3CC=CCC3)n2C)n(C)c1=O 17420199 HAYVUHUTHZCVHR-VIFPVBQESA-N 274.324 0.794 0 40 CCAB O=C(c1cc[nH]n1)N1CCO[C@H](C(=O)N2CCCCC2)C1 19747286 DKCLOPWDURNNKE-LBPRGKRZSA-N 292.339 0.263 0 40 CCAB CC[C@H](C)C(=O)N[C@](O)(C(=O)OC)C(F)(F)F 2305935 KWXHNPFNVYAWSD-XNCJUZBTSA-N 257.208 0.573 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1ccc(F)cc1F 5654470 XRDPEQMBQBDISP-UHFFFAOYSA-N 284.218 0.673 0 40 CCAB CNC(=O)CNS(=O)(=O)c1c(C)c(C)cc(C)c1C 8168460 BMOPSIPIWSUKCP-UHFFFAOYSA-N 284.381 0.945 0 40 CCAB CCOC(=O)c1ccc(N2CCC[C@@H](C(N)=O)C2)nc1 24053609 HTMOJMJBRGGKFY-LLVKDONJSA-N 277.324 0.960 0 40 CCAB COCCN1CCC2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1414578232 NIPSTHWNARDLMU-ITGUQSILSA-N 280.368 0.060 0 40 CCAB CNC(=O)[C@@]1(n2cccn2)CCCN(Cc2cn[nH]c2)C1 2055772227 KIEPZGKSKNXDAU-CQSZACIVSA-N 288.355 0.344 0 40 CCAB CCn1cc(CN2C[C@@H](C)[C@@]3(CCNC3=O)C2)cn1 2055713835 PUOIDDSLUCZFDR-BXUZGUMPSA-N 262.357 0.861 0 40 CCAB Cc1c(N)cccc1NC(=O)Cn1ccc(=O)[nH]c1=O 20434674 OUSODLJDAJDIJS-UHFFFAOYSA-N 274.280 0.066 0 40 CCAB CCCCN1C[C@@H](C(=O)N2CCN(CC)CC2)CC1=O 20018278 OVQFSVRZIVPQII-ZDUSSCGKSA-N 281.400 0.799 0 40 CCAB CCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC 31618136 ZLTWPKSOQZJJNI-UHFFFAOYSA-N 299.352 0.483 0 40 CCAB C[C@H]1CCc2c(sc3nnn(CC(N)=O)c(=O)c23)C1 148749 MOZCWSNMRFYTQZ-LURJTMIESA-N 278.337 0.463 0 40 CCAB COC(=O)[C@H]1[C@H]2CN(C(=O)OC(C)(C)C)[C@H]1CO2 102247565 NXQWZZUIXYSTDW-DJLDLDEBSA-N 257.286 0.794 0 40 CCAB CCCNC(=O)[C@H](C)NC(=O)c1cccc(NC(N)=O)c1 32738233 LOJTZQGISBXDEE-VIFPVBQESA-N 292.339 0.822 0 40 CCAB NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N 530225 XOZVKKPXILESNF-UHFFFAOYSA-N 283.744 0.890 0 40 CCAB COC(=O)[C@H](CN1CCN(C)CC1)[C@H](O)c1ccncc1 22924182 PMPOLYPXINZKOK-ZIAGYGMSSA-N 293.367 0.152 0 40 CCAB C[C@H](O)CNCCNCc1ccc(OCCO)cc1 22937257 HAOAAMGIMWEJFX-LBPRGKRZSA-N 268.357 0.118 0 40 CCAB O=C(O)CNS(=O)(=O)c1cccc2cccnc12 275698 SRSWCYQJDZNZEC-UHFFFAOYSA-N 266.278 0.598 0 40 CCAB CCOC(=O)[C@H]1C(=O)C(=O)N(C)[C@@H]1c1ccccc1 1870207 KJDJDOWKPSGGBD-GHMZBOCLSA-N 261.277 0.948 0 40 CCAB CCOC(=O)[C@@H](C)S(=O)(=O)c1snnc1C 1385573 BDRLNAHTXUAMHL-ZCFIWIBFSA-N 264.328 0.572 0 40 CCAB CC(=O)N[C@@H](CS[C@H](C)CCC(=O)O)C(=O)O 2540734 ZDXUMBAEFMQZCO-SVRRBLITSA-N 263.315 0.562 0 40 CCAB CC1(C)OC[C@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@H]2O1 4528584 FWCBATIDXGJRMF-BSFVXNEUSA-N 274.269 0.469 0 40 CCAB Cc1ccsc1C(=O)OCC(=O)N1CCNC1=O 10026600 OHMFAERCFIMERT-UHFFFAOYSA-N 268.294 0.765 0 40 CCAB O=C1C[C@@H]2[C@@H](CCN2Cc2ccsc2)N1CCO 107251672 UYTOVBAKTMYHLU-VXGBXAGGSA-N 266.366 0.916 0 40 CCAB O=C(COCC(=O)N1CCOCC1)Nc1ccccc1 9095098 CYMVFJPVSDWLBB-UHFFFAOYSA-N 278.308 0.501 0 40 CCAB CN(C)CCNC(=O)C(=O)NCc1ccc(F)cc1 9909976 DHYWNTPOAOJYCW-UHFFFAOYSA-N 267.304 0.120 0 40 CCAB COc1ccc(CN(C)C(=O)[C@H]2C[C@@H](O)CN2)cc1F 37758232 CVOVIJHSIZSKFG-ZYHUDNBSSA-N 282.315 0.516 0 40 CCAB COc1ccc(C(=O)CCN[C@H](C(=O)O)[C@@H](C)O)cc1 2840177 SAVRCBLOWUIBOG-RNCFNFMXSA-N 281.308 0.692 0 40 CCAB CCOCCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 95400898 RVBLTJCFOUXUHG-STQMWFEESA-N 290.429 0.264 0 40 CCAB CC(C)NC(=O)CNC(=O)c1cc(Cl)ccn1 12822370 QRSXRKAXZMMRAP-UHFFFAOYSA-N 255.705 0.989 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)[C@H]3CCOC3)CCO2)n1 89289717 BOFIUVVJISQFJQ-VHSXEESVSA-N 280.328 0.304 0 40 CCAB CN(C)S(=O)(=O)N[C@H](CCO)c1cccs1 89319502 NCHGEKZCFPIJET-MRVPVSSYSA-N 264.372 0.568 0 40 CCAB CC[C@H](C)NC(=O)Cn1nnc2ccccc2c1=O 3617836 DELLPYKREKGMMN-VIFPVBQESA-N 260.297 0.706 0 40 CCAB NC(=O)[C@H]1COCCN1c1cnc2cc(F)c(F)cc2n1 96009778 XKQJUCKEYLONKY-LLVKDONJSA-N 294.261 0.599 0 40 CCAB COc1ccc(/C=C/C(=O)N[C@H]2CCC(=O)NC2=O)cc1 38439422 WBPFIWDWOSGAHP-GXWOQWCDSA-N 288.303 0.630 0 40 CCAB CCc1nc(Cn2nnn(-c3cccs3)c2=O)no1 48873002 GYZXSAMCHMLMDR-UHFFFAOYSA-N 278.297 0.484 0 40 CCAB Cc1nc(N(C)C)nc(NCCN2CCOCC2)c1C 65370559 UKOSNSHZQDPUNW-UHFFFAOYSA-N 279.388 0.904 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)COC2CCCCC2)CC1 71871293 LKPKHKUBPQUHBL-CYBMUJFWSA-N 284.400 0.861 0 40 CCAB COC(=O)[C@@H](CC(C)C)NC(=O)CCC(=O)N(C)C 19907463 MUHDEXBYQVKBLL-SNVBAGLBSA-N 272.345 0.559 0 40 CCAB CC(C)NC(=O)CN1CCN(c2cncc(Cl)n2)CC1 68660320 MSCNFRRIYPGEEL-UHFFFAOYSA-N 297.790 0.777 0 40 CCAB CC(C)NC(=O)CNC(=O)[C@H]1COc2ccccc2O1 69350699 KJWLRHNEWZWHSP-GFCCVEGCSA-N 278.308 0.467 0 40 CCAB COC(=O)c1c(C)nn(CC(=O)N2CCOCC2)c1C 69654224 XSPYSIIYSAHTEL-UHFFFAOYSA-N 281.312 0.145 0 40 CCAB O=C(c1n[nH]c(=O)c2ccccc12)N1CCOCC1 8606834 MBBJQTSNKDFMDU-UHFFFAOYSA-N 259.265 0.396 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)C)c1C 9051295 MJXLTLOSZVIRJH-UHFFFAOYSA-N 282.296 0.663 0 40 CCAB CN(C)CCNC(=O)Cc1n[nH]c(=O)c2ccccc12 9135257 MBHXOGJVYDAJJC-UHFFFAOYSA-N 274.324 0.143 0 40 CCAB COc1ccc(NC(=O)c2ccccc2C(=O)O)nn1 409376323 XAYVZUQUGCDVTL-UHFFFAOYSA-N 273.248 1.436 0 40 CCAB Cc1csc(NC(=O)CSC[C@H](N)C(=O)O)n1 35296300 PDKKASBQZCCNFS-LURJTMIESA-N 275.355 0.535 0 40 CCAB CN(C)c1cncc(C2CCN(CC(N)=O)CC2)n1 72363769 UKOWPLVEYVKESU-UHFFFAOYSA-N 263.345 0.207 0 40 CCAB CC(C)OCCCNC(=O)C1=NN(C)C(=O)CC1 36688431 IQOXNZWZVLKQNY-UHFFFAOYSA-N 255.318 0.526 0 40 CCAB CC(C)(C)OC(=O)N1CC(N2CC(C(=O)O)C2)C1 39952119 FSDORFCIXZXBGI-UHFFFAOYSA-N 256.302 0.622 0 40 CCAB NC(=O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)CC2 41070414 MRXVFJJYJQPRIP-UHFFFAOYSA-N 291.332 0.442 0 40 CCAB CCC1CN(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)C1 332058745 PFCRSBSYQJZXQY-UHFFFAOYSA-N 297.442 0.871 0 40 CCAB CS(=O)(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@@H]2C1 96111199 ZTEOWBOJKYRZGH-CHWSQXEVSA-N 281.381 0.405 0 40 CCAB COC(=O)[C@@H]1C[C@H](O)CN1CCc1ccccc1F 97464974 BZTLJTJKDZTANN-AAEUAGOBSA-N 267.300 0.976 0 40 CCAB COC[C@@H]1CN(C(=O)C2CCOCC2)Cc2nccn2C1 96059112 VTAVCGXTDAQLIW-LBPRGKRZSA-N 293.367 0.915 0 40 CCAB COCC(=O)N1CCc2c(nnn2CC2CC2)[C@@H]1COC 96060575 QALTWDSNHXMPOB-LBPRGKRZSA-N 294.355 0.407 0 40 CCAB CCS(=O)(=O)N1CCc2ncnc(C)c2CC1 96058599 CDRXZIQZHUOEJX-UHFFFAOYSA-N 255.343 0.535 0 40 CCAB CNC(=O)[C@@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]2N1C 96054211 WXCGYSLAHTZRJZ-MELADBBJSA-N 274.368 0.332 0 40 CCAB Cn1cnc(C(=O)N2CCC3(CC2)OCCC[C@@H]3O)c1 257274035 NJGQDNYGKPXUDP-LBPRGKRZSA-N 279.340 0.566 0 40 CCAB CC(=O)N1CCNC[C@@H]1C(=O)NCCc1ccccc1 257232081 GJINAZUUKZQIHK-CQSZACIVSA-N 275.352 0.166 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)NC1CCC(O)CC1 65433941 HXBMFTWABKLZQE-VOMCLLRMSA-N 266.345 0.874 0 40 CCAB COc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1 257251023 JPCAESIXXICMKF-HUUCEWRRSA-N 290.363 0.976 0 40 CCAB C[C@@]1(C(=O)N2CC[C@@](F)(C(=O)O)C2)CCCOC1 263507887 BOEWKSMXBBQEHR-NEPJUHHUSA-N 259.277 0.828 0 40 CCAB COCC(=O)N1Cc2ccnn2CC[C@@H]1CN(C)C 585098055 SUBHYPDDIMXEDU-LLVKDONJSA-N 266.345 0.192 0 40 CCAB O=C(CCc1ccccc1)NC[C@@H]1COC[C@@H](O)[C@H]1O 585284455 IRAHADBTGOVSPU-NFAWXSAZSA-N 279.336 0.104 0 40 CCAB CO[C@H]1CN(C(=O)CCc2cccnc2)C[C@@H]1CC(N)=O 585275764 AEFZVRAUGVXSRJ-STQMWFEESA-N 291.351 0.363 0 40 CCAB CNB(OC(=O)CCC(=O)OB(NC)C1CC1)C1CC1 585656274 SSVMZBLARAAODS-UHFFFAOYSA-N 279.942 0.596 0 40 CCAB CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cccn1C 585276884 SKVUFUHGUAGBMC-OAHLLOKOSA-N 293.367 0.782 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@@H](Oc2cnsn2)C1 675007979 ISOFEIVFEOTOFE-SSDOTTSWSA-N 283.313 0.136 0 40 CCAB CC(=O)N1CC(C(=O)N2CCN(c3ccccn3)CC2)C1 70814830 SNWOUNFAKXCWPI-UHFFFAOYSA-N 288.351 0.209 0 40 CCAB O=C1CNC(=O)N1C1CN(c2cc(C3CCC3)ncn2)C1 1776008085 XQXGFOUBXKMKJV-UHFFFAOYSA-N 287.323 0.485 0 40 CCAB O[C@@H]1CCN(C2CCN(c3ncncc3F)CC2)C1 1776001103 JKXZSPRQNWBHPR-LLVKDONJSA-N 266.320 0.651 0 40 CCAB O=C(c1cnccn1)N1CCC2(CC1)OCCCO2 75156611 GRCTWEPZBGUVFP-UHFFFAOYSA-N 263.297 0.846 0 40 CCAB CS(=O)(=O)c1ccc(OCC(=O)N2CCNC2=O)cc1 40460856 LUPDXCHZMFHPIH-UHFFFAOYSA-N 298.320 0.021 0 40 CCAB O=C(Cn1cnnn1)NCCc1c(F)cccc1Cl 84339045 ANWPZYGNXYNWHT-UHFFFAOYSA-N 283.694 0.825 0 40 CCAB CC(C)(O)C(C)(C)OB(O)c1cccc(Cl)n1 169917152 ITNXSNLVZBKCKX-UHFFFAOYSA-N 257.526 0.989 0 40 CCAB CN(CCNS(C)(=O)=O)CCc1nccs1 95435431 YGKCJUCAHYTNIE-UHFFFAOYSA-N 263.388 0.167 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)NC1(C(=O)O)CCCCC1 12397556 HTAPOMOOYDGGFZ-UHFFFAOYSA-N 295.295 0.636 0 40 CCAB O=C(OC[C@@H]1CO1)[C@H]1CCCC[C@H]1C(=O)OC[C@H]1CO1 13783200 XFUOBHWPTSIEOV-BKUVIOGVSA-N 284.308 0.677 0 40 CCAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ncn[nH]1 26259138 PUCHFDIKHONBET-GMSGAONNSA-N 260.253 0.972 0 40 CCAB O=S(=O)(c1cccnc1)N1CC(Nc2ncccn2)C1 245187632 ZRNBIOOTHPDIDE-UHFFFAOYSA-N 291.336 0.357 0 40 CCAB O=C(c1cnco1)N1CC[C@@H]2C[C@]21C(=O)NC1CCC1 2056225195 GUQFMXQXAXJLBK-YMTOWFKASA-N 275.308 0.948 0 40 CCAB COCc1cnc2n1CCN(C(=O)[C@H]1CCOC1)[C@@H]2C 1565552538 ZBBRCMVLEOAZCU-MNOVXSKESA-N 279.340 0.969 0 40 CCAB CC(=O)N1CCn2c(CNC(=O)C3CC3)cnc2[C@@H]1C 2055713368 GCZYCIRAVZGXRB-VIFPVBQESA-N 276.340 0.832 0 40 CCAB CN1CCC(CNC(=O)C(=O)Nc2ccon2)CC1 22999004 JHWJMQXLFSOMSH-UHFFFAOYSA-N 266.301 0.071 0 40 CCAB O=C([C@H]1CN(c2ncncc2F)CCO1)N1CCCCC1 2086856574 APESZKMRXHTGHO-GFCCVEGCSA-N 294.330 0.833 0 40 CCAB O=Cc1ccc(OCCCN2CCN(CCO)CC2)cc1 19798065 KMUYQLDZFFXMFZ-UHFFFAOYSA-N 292.379 0.878 0 40 CCAB Cc1cc(CN2CCN(CC(=O)N(C)C)CC2)no1 40465928 XGYXFWPTKRZNOK-UHFFFAOYSA-N 266.345 0.189 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NC1=NCCS1 101654915 FAVVFPJSNZXNII-DTORHVGOSA-N 293.348 0.157 0 40 CCAB COc1ccccc1S(=O)(=O)N[C@@H]1CCNC1 52093570 ZPUQXTZKYUHNHW-SECBINFHSA-N 256.327 0.335 0 40 CCAB CC(=O)N[C@H](C)C(=O)NC[C@H](CC(C)C)N1CCOCC1 23098410 QARSSUBXPJCGRE-OCCSQVGLSA-N 299.415 0.374 0 40 CCAB NC(=O)CN1CCN(C(=O)NCCc2ccccc2)CC1 42864042 HBBRMASZWHESQY-UHFFFAOYSA-N 290.367 0.042 0 40 CCAB CCn1nnc(NC(=S)NC(=O)c2cccc(F)c2)n1 557642 VOVVSGIKBPMZIN-UHFFFAOYSA-N 294.315 0.959 0 40 CCAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 1605459 VCZANKJSRYTJDN-QWHCGFSZSA-N 276.336 0.639 0 40 CCAB O=C(OCCO)c1oc2ccccc2c1OCCO 1673921 YIWVHHLQXYGQAZ-UHFFFAOYSA-N 266.249 0.953 0 40 CCAB O=c1[nH]c2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2 4315131 SWBIWTAGJSXMNF-UHFFFAOYSA-N 275.283 0.761 0 40 CCAB COc1ccc([C@H](C)C(=O)N[C@@H](C)C(N)=O)cc1 107438530 MQNTWAUHDUVQST-IUCAKERBSA-N 250.298 0.789 0 40 CCAB CC(C)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 1610817 XMBUJIJBKPSCPO-HNNXBMFYSA-N 289.335 0.978 0 40 CCAB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)CC)C1 10302453 UTZOROHGNPGDSR-NSHDSACASA-N 276.402 0.917 0 40 CCAB O=C(NC1CC1)N1CCN(C(=O)c2ccco2)CC1 36178937 XDMLFKCHHBCVAB-UHFFFAOYSA-N 263.297 0.909 0 40 CCAB CNC(=O)c1ccc(NC(=O)N[C@H](C)CO)cc1 58343059 YEYIHRIKYYMNQB-MRVPVSSYSA-N 251.286 0.549 0 40 CCAB COc1ccc(C(=O)COC(=O)[C@H]2CCC(=O)N2)cc1 3241000 PQJHMBQTPATHTO-LLVKDONJSA-N 277.276 0.700 0 40 CCAB CN1CCN(CCS(=O)(=O)c2ccccc2)CC1 58746618 XYPDZGAKDHAONT-UHFFFAOYSA-N 268.382 0.708 0 40 CCAB Cc1cc(CS(=O)(=O)CC(=O)NC2CC2)on1 36396397 ZMGRDENCIRGPHY-UHFFFAOYSA-N 258.299 0.176 0 40 CCAB C[C@@]1(C(=O)N2CCNC(=O)C2)CC1(Cl)Cl 28622703 PHQIHGTXEGFMDY-QMMMGPOBSA-N 251.113 0.529 0 40 CCAB Cc1cc(C)nc(NC(=O)c2nn(C)cc2C(=O)O)n1 36617517 SBUNEDIZWAUANW-UHFFFAOYSA-N 275.268 0.777 0 40 CCAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCO1 11891090 HQQZERKHHCYPPS-NWDGAFQWSA-N 263.293 0.978 0 40 CCAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NC1CCCC1 103066226 OBUUPRWDQBRNLY-RYUDHWBXSA-N 276.336 0.996 0 40 CCAB Nc1cc(N)nc(SCC(=O)NCc2ccco2)n1 2710649 VAQKQDKAAWYLPH-UHFFFAOYSA-N 279.325 0.643 0 40 CCAB COC(=O)CSc1nc(C)cc(N2CCOCC2)n1 2710321 WEQDZQLGVCETHA-UHFFFAOYSA-N 283.353 0.887 0 40 CCAB CCc1ccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)cc1 12909150 QCVMUJIXTVQIRY-GFCCVEGCSA-N 292.335 0.883 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1C 4218962 OYGCRHLXODFVBW-KOLCDFICSA-N 287.337 0.416 0 40 CCAB in-vitro COc1ccc(N2C(=O)C[S@](=O)[C@H](C)C2=O)cc1 5211360 MXFYEYJWJACGJG-NTCNTBNZSA-N 267.306 0.706 0 40 CCAB CN1C[C@H](C(=O)NC[C@H](c2ccsc2)N(C)C)CC1=O 65588477 PZQXRMVCHYVSML-VXGBXAGGSA-N 295.408 0.945 0 40 CCAB CCc1ccc(OC[C@H](O)CN2C(=O)CNC2=O)cc1 14235852 DOJMIQQQDVOZOI-LLVKDONJSA-N 278.308 0.541 0 40 CCAB COc1cc(C)c(S(=O)(=O)O)cc1S(=O)(=O)O 5450731 VJQFSOQTALWAFZ-UHFFFAOYSA-N 282.295 0.497 0 40 CCAB O=C1NC(=O)N(OCc2c(F)cccc2Cl)C1=O 5670371 VDAHTPCPOLRTQU-UHFFFAOYSA-N 272.619 0.989 0 40 CCAB COC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 8268104 BGDUBPDTMRHGEO-UHFFFAOYSA-N 289.247 0.102 0 40 CCAB CN(CCC(=O)O)C(=O)Cc1ccc2c(c1)OCO2 82241826 ZLDSMEHKEFVLHQ-UHFFFAOYSA-N 265.265 0.891 0 40 CCAB OCCN1CCN(c2ccc3nccnc3n2)CC1 69772876 YEVQSTLTAQJDNW-UHFFFAOYSA-N 259.313 0.139 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)CC[C@@H]2CCCO2)CC1 69951561 WGXOZHYJGOWNBO-KBPBESRZSA-N 284.400 0.861 0 40 CCAB CN(C[C@H]1COCCO1)C(=O)c1cc(C2CC2)[nH]n1 19226026 PUTGNGKSQYRSJS-JTQLQIEISA-N 265.313 0.775 0 40 CCAB O=C1CN(NC(=O)CSc2ccccc2)C(=O)N1 95964473 YLGYQLAROXEOLT-UHFFFAOYSA-N 265.294 0.362 0 40 CCAB COC(=O)[C@@H]1C[C@H](OC)CN1Cc1ccccn1 95397895 UJADHKBEAAECOW-RYUDHWBXSA-N 250.298 0.844 0 40 CCAB COCCS(=O)(=O)N[C@H](C)CN1C[C@H](C)C[C@@H](C)C1 95414111 YQHZOOOMAKKVJJ-JHJVBQTASA-N 292.445 0.919 0 40 CCAB CCCC(O)(CCC)CC(=O)N1CCNC(=O)C1 95431848 BKUAMBLKTNNVSL-UHFFFAOYSA-N 256.346 0.666 0 40 CCAB C[C@@H](C[C@]12CCCN1C(=O)[C@@H]1CCCN1C2=O)OC(N)=O 35457226 LZRMGGWCVAVBJA-BHDSKKPTSA-N 295.339 0.226 0 40 CCAB biogenic,in-vitro O=C(CCN[C@H]1CCS(=O)(=O)C1)OCC(F)(F)F 32501434 LLAUQFHFBXKBKT-ZETCQYMHSA-N 289.275 0.259 0 40 CCAB O=C1OC[C@@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@@H](O)CN12 79031224 BISFWKDRQHAXLE-VOAKCMCISA-N 279.292 0.128 0 40 CCAB Cc1cc(N2CC(c3cc(=O)[nH]c(C)n3)C2)ncn1 72385533 BAAOUTBDRLOOQA-UHFFFAOYSA-N 257.297 0.781 0 40 CCAB COc1cccc(/C=C2\NC(=O)N(CC(=O)O)C2=O)c1O 408594221 NXAPIXJTBKUQMP-YVMONPNESA-N 292.247 0.378 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)C1(CN)CN 218023764 KHBDGLZRRXTTKR-NWDGAFQWSA-N 268.382 0.491 0 40 CCAB c1ccc(CCn2nnnc2CN2CCOCC2)cc1 33945272 WPSSSZXUUVCXFV-UHFFFAOYSA-N 273.340 0.748 0 40 CCAB CCS(=O)(=O)[C@H]1[C@H](CN)[C@@H]1c1ccc2c(c1)OCO2 218146626 HKUZYBVIQJLGQI-ICCXJUOJSA-N 283.349 0.891 0 40 CCAB CCCCn1c(=O)[nH]c(C(=O)O)c(CN(C)C)c1=O 222652552 NMVSKZDZOPFTHC-UHFFFAOYSA-N 269.301 0.097 0 40 CCAB CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1 96057528 ZJGHPKKMDSHUMN-JHJVBQTASA-N 278.356 0.288 0 40 CCAB N[C@H]1CCN(c2nccn(Cc3cccc(F)c3)c2=O)C1 96530607 XURDNQMGJJEKBM-ZDUSSCGKSA-N 288.326 0.968 0 40 CCAB CN(C)C(=O)N1CCC2(CC1)C[C@H](N(C)C)CO2 96047937 QMUUGRRJTAYBNE-NSHDSACASA-N 255.362 0.853 0 40 CCAB CCN1C(=O)[C@H](N)[C@@H]1c1ccc(OC)c(OC)c1 96525989 HSMOOOQGEXGPQG-NEPJUHHUSA-N 250.298 0.934 0 40 CCAB CNC(=O)[C@H]1C[C@@H]2CCN(c3nnc(C)s3)C[C@H]2O1 96042748 XGKFRPCYGHUUQQ-IVZWLZJFSA-N 282.369 0.576 0 40 CCAB COCCN1CC[C@H]2CN(Cc3cnn(C)c3)C[C@@H]2C1=O 96054613 MPVACJWTLPDMNC-KBPBESRZSA-N 292.383 0.347 0 40 CCAB O=C(Cc1ccc2c(c1)OCC2)N[C@@H]1CCS(=O)(=O)C1 95472734 HOKQHXACELTPIH-GFCCVEGCSA-N 295.360 0.467 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)COC 242701938 WTTSKPVGLLSZHS-YNEHKIRRSA-N 269.366 0.931 0 40 CCAB CN1Cc2ccnn2[C@H](CC(=O)N2CCOCC2)C1 248022220 JXNCJIDMNOBUSO-GFCCVEGCSA-N 264.329 0.119 0 40 CCAB COC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 245380361 XLKNNCVAHJBTJB-FJJYHAOUSA-N 277.320 0.884 0 40 CCAB CC(=O)N1CCN(C2CCCCC2)C[C@H](C(N)=O)C1 257254516 KDLDHLQZTSSYJT-GFCCVEGCSA-N 267.373 0.585 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)CN 252514109 BHCRJYAUOWTJIT-IJLUTSLNSA-N 272.345 0.382 0 40 CCAB Cc1nccc([C@@H]2CN(CC3(O)CCOCC3)CCO2)n1 257238203 HJZCZBGCAJHTQN-AWEZNQCLSA-N 293.367 0.700 0 40 CCAB Cc1cc2ncc(C(=O)C3CCNCC3)c(N)n2n1 257233613 GPZNULIHYXQVSZ-UHFFFAOYSA-N 259.313 0.802 0 40 CCAB O=C(c1ccc2[nH]nnc2c1)N1CCOC[C@@H]1c1ccn[nH]1 257269800 MRKJYEJWLXBZDA-CYBMUJFWSA-N 298.306 0.895 0 40 CCAB CC(=O)NC(=O)[C@@]1(CCCc2ccncc2)CCN1 257296853 REQKBHPXGGMJHO-CQSZACIVSA-N 261.325 0.799 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)CCc1ccoc1 263224020 ZNNPNYGEDYJSBR-SNVBAGLBSA-N 253.254 0.524 0 40 CCAB CO[C@@](C)(CNC(=O)C(N)=O)c1cccc(Cl)c1 96393187 VINKTDZEWNTCJX-LBPRGKRZSA-N 270.716 0.803 0 40 CCAB CCN(CC)CCCNC(=O)c1cc(N)nn1CC 685936786 YKCZTNUKDBYAMS-UHFFFAOYSA-N 267.377 0.947 0 40 CCAB CC(C)(C)OC(=O)N1CC2(COC[C@@H]2C(=O)O)C1 953089952 SPNIMVJXSZZKED-MRVPVSSYSA-N 257.286 0.955 0 40 CCAB CC[C@H](O)CN1CCN(C(=O)CC(F)(F)F)CC1 71880889 OBIHICXEVQALHY-VIFPVBQESA-N 268.279 0.854 0 40 CCAB C[C@H](C(=O)Nc1ccc(N(C)C)cn1)S(C)(=O)=O 49475636 COTMDRGQESQSGH-MRVPVSSYSA-N 271.342 0.519 0 40 CCAB Cn1cc(S(=O)(=O)NCCOc2cccc(F)c2)cn1 40528125 WMEYKIZWSQACAO-UHFFFAOYSA-N 299.327 0.917 0 40 CCAB CN(C)S(=O)(=O)NCCCc1ccc(O)cc1 74582804 SXHQRDDWVZYUHK-UHFFFAOYSA-N 258.343 0.721 0 40 CCAB O=C(NCCCOC1CCCCC1)[C@H]1C[C@H](O)CN1 40829817 UCFQWGXLZQPLSJ-WCQYABFASA-N 270.373 0.565 0 40 CCAB COc1cc(N2CCN(c3ncc(C)cn3)CC2)ncn1 302137690 FLBAWPZATLDREE-UHFFFAOYSA-N 286.339 0.910 0 40 CCAB COCc1cccc(CN2CC[C@H](NS(C)(=O)=O)C2)c1 95432390 UWKXVFYINSZTTQ-AWEZNQCLSA-N 298.408 0.957 0 40 CCAB C[C@]1(O)CCC[C@]2(C)CC[C@H](C(O)(CO)CO)[C@H](O)[C@@H]12 1534690762 GSNWIKQKRPREMV-QNSTZXKLSA-N 288.384 0.030 0 40 CCAB CC1=C2C(=C[C@@](C)(CO)[C@H]2O)[C@H](O)[C@@](C)(O)C12CC2 5341484 WDLVHAUYFXIZMX-XDQVBPFNSA-N 266.337 0.508 0 40 CCAB Cc1ccc(OCC(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)cc1 107286745 OTSFWMIAKGBISC-OBJOEFQTSA-N 279.336 0.622 0 40 CCAB Cc1nc([C@H]2CCCN(CC(=O)N(C)C)C2)no1 72348518 MVWRDXAWYIBOBG-JTQLQIEISA-N 252.318 0.646 0 40 CCAB Cc1cc2ncc(NS(=O)(=O)c3cn(C)cn3)cn2n1 206740601 CDRGZPAFWZKDPP-UHFFFAOYSA-N 292.324 0.572 0 40 CCAB COc1ncccc1CNC(=O)C1=NN(C)C(=O)CC1 31321074 CZSMSDNDIGDMNQ-UHFFFAOYSA-N 276.296 0.315 0 40 CCAB O=c1[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccccc32)c(=O)[nH]1 20610906 GKIOPCKJTROXBJ-LBPRGKRZSA-N 298.302 0.485 0 40 CCAB biogenic O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccncc1 21442201 CIMZMJAWDHGHOM-UHFFFAOYSA-N 296.286 0.724 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCOC2)cc1 41370946 MGNILXITLYQJBS-JTQLQIEISA-N 298.364 0.361 0 40 CCAB COc1ccccc1CNC(=O)NCCC(=O)N(C)C 43002102 DAIQJFRXLARWQP-UHFFFAOYSA-N 279.340 0.973 0 40 CCAB O=C(NCc1ccccc1)c1[nH]nc2c1CNCC2 34789290 PNPFWOMHKZMVCQ-UHFFFAOYSA-N 256.309 0.985 0 40 CCAB OCCOCCOc1ccc(OCCOCCO)cc1 3844447 AAXYWALBXKPTBM-UHFFFAOYSA-N 286.324 0.462 0 40 CCAB Cc1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1CCO 3883698 BCBQTDQZKWLDJB-UHFFFAOYSA-N 262.265 0.707 0 40 CCAB O=C(O)[C@@H]1CN(C(=O)CCOc2ccc(F)cc2)CCO1 43702080 AEUUHTGTUGVKQE-LBPRGKRZSA-N 297.282 0.907 0 40 CCAB OC[C@@H](O)[C@@H](O)[C@@H](O)C(c1ccccc1)c1ccccc1 4962305 JVGNUGXWTRLOLK-OIISXLGYSA-N 288.343 0.894 0 40 CCAB Cn1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)n1 4734967 HLAPHKOLEVPCEM-UHFFFAOYSA-N 285.259 0.831 0 40 CCAB CCN1CCC[C@@H]1CNS(=O)(=O)[C@H](C)COC 108480536 YQMSCPBIVBPPSB-GHMZBOCLSA-N 264.391 0.425 0 40 CCAB CNC(=O)c1cc(C(=O)CN2C[C@H](C)O[C@H](C)C2)cn1C 27239192 JQRUCUNETHRPIK-PHIMTYICSA-N 293.367 0.677 0 40 CCAB CC(=O)N/C(=C/c1ccccc1)C(=O)NCCCO 2025090 AQXHLSSDBOSEJX-JLHYYAGUSA-N 262.309 0.662 0 40 CCAB C[C@@H]1CN(C[C@@H]2CCCN2CC(N)=O)C[C@@H](C)O1 58407762 OZYSVDNFXMKBOT-UTUOFQBUSA-N 255.362 0.045 0 40 CCAB CC(=O)Nc1ccc(OC[C@@H](O)CN(C)CCO)cc1 58505794 MMCVBLUOSRVOPY-ZDUSSCGKSA-N 282.340 0.309 0 40 CCAB CN1C(=O)[C@H]2CC[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 104200445 RCQTYKCIVZQRKC-GHMZBOCLSA-N 286.291 0.106 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@H](C)n2cncn2)c(=O)[nH]1 29759248 WRCOFMNLJCTHQY-JTQLQIEISA-N 275.312 0.461 0 40 CCAB COC(=O)CNC(=O)COC(=O)/C=C/c1ccco1 3308514 XJHXEMJHTGCUNU-SNAWJCMRSA-N 267.237 0.125 0 40 CCAB CNC(=O)CN1CCC(NC(=O)NCc2ccoc2)CC1 48326896 PEYQQTVMALUIGG-UHFFFAOYSA-N 294.355 0.289 0 40 CCAB CCCNC(=O)CN(C)C(=O)Cc1csc(C)n1 48332212 FREUXXJKNGGZHJ-UHFFFAOYSA-N 269.370 0.979 0 40 CCAB NCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 3881762 BVTADYQMHZDYIP-MNOVXSKESA-N 261.325 0.143 0 40 CCAB biogenic COC(=O)C1=C(C(=O)OC)C2(O)CC(C)(C)N1C(C)(C)C2 4344124 XRMDAJKURKQQHA-UHFFFAOYSA-N 297.351 0.984 0 40 CCAB CC[C@@H]1CO[C@H](C)CN1Cc1nc2c(cnn2C)c(=O)[nH]1 65415573 FIAJYRBZFBNLAT-NXEZZACHSA-N 291.355 0.656 0 40 CCAB O=C1C(=O)N(C2CC2)C(=O)N1CN1CCc2ccccc2C1 14021068 IGADAMACWISBEC-UHFFFAOYSA-N 299.330 0.955 0 40 CCAB Cn1nc2c(c1-c1nnc(S)n1N)CCCC2 6557156 RWPYTUZJPPWYOG-UHFFFAOYSA-N 250.331 0.560 0 40 CCAB O=C(O)C(=O)c1ccccc1NCC(=O)N1CCOCC1 7572537 XMFSFJPXGQWUGR-UHFFFAOYSA-N 292.291 0.225 0 40 CCAB CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(C)o2)C1=O 72067806 RFBHPZREQPNLHQ-CYBMUJFWSA-N 279.296 0.491 0 40 CCAB COCc1cc(N2CCSC2)n2ncnc2n1 69562000 WWARXBPSOYVMLS-UHFFFAOYSA-N 251.315 0.781 0 40 CCAB Cc1cccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 8974453 MNTKIVYILPAECR-RYUDHWBXSA-N 280.349 0.097 0 40 CCAB Cc1nc(CN2CCN(Cc3cnnn3C)CC2)oc1C 93055801 YKMFFYOEUKACBH-UHFFFAOYSA-N 290.371 0.738 0 40 CCAB O=S1(=O)CCCN1CCN(CCO)C1CCCCC1 95975549 DTUKCBSJPGZHMI-UHFFFAOYSA-N 290.429 0.649 0 40 CCAB C[C@H](CNC(=O)Nc1ccc(=O)n(C)c1)N1CCOCC1 95954517 DUPPNXHOBKPIOK-LLVKDONJSA-N 294.355 0.228 0 40 CCAB CC(=O)N[C@H]1CCCN(C(=O)C(F)(F)C2(O)CCC2)C1 89954617 MJTKJBADSKRKPD-JTQLQIEISA-N 290.310 0.664 0 40 CCAB CN(C)CCCNC(=O)c1cc2c([nH]c1=O)CCCC2 61718058 LIGSULXFCAJTBR-UHFFFAOYSA-N 277.368 0.935 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C1(CN)CN 218354029 GFPNJAGPWPDIQD-QWRGUYRKSA-N 288.800 0.754 0 40 CCAB C[C@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@H](C)O1 35670739 AMPAAMAAPZOYDJ-PHIMTYICSA-N 251.330 0.989 0 40 CCAB C[C@](O)(CNC(=O)C(=O)NCc1ccc(F)cc1)C1CC1 62021774 XAQRCSOVFFKKIC-HNNXBMFYSA-N 294.326 0.719 0 40 CCAB COc1c(Cl)cncc1S(=O)(=O)N(C)C 72210715 DMRGEBOGVQDNCW-UHFFFAOYSA-N 250.707 0.994 0 40 CCAB NC(=O)COc1coc(CN2CCCCC2)cc1=O 72401709 JMORFIVZQGQTDR-UHFFFAOYSA-N 266.297 0.490 0 40 CCAB NC[C@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218000178 AHZUOEZKXVJPIY-MWLCHTKSSA-N 289.740 0.916 0 40 CCAB C[C@@]1(C(N)=O)CN(C(=O)COc2ccccc2F)CCO1 72378234 AFULVHHBZSQEPQ-AWEZNQCLSA-N 296.298 0.307 0 40 CCAB Cc1cc(N2CCC[C@H](CCNS(C)(=O)=O)C2)ncn1 72369027 MBFORCOWRUWQNI-GFCCVEGCSA-N 298.412 0.941 0 40 CCAB CC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1cccnc1 40515959 MEMOXAFVDPNNLJ-SNVBAGLBSA-N 285.369 0.617 0 40 CCAB CCc1ccc(OCC(=O)N2CCO[C@H](C(=O)O)C2)cc1 49864818 SSSFBKHFKPCADY-ZDUSSCGKSA-N 293.319 0.940 0 40 CCAB COC(=O)c1ccc(N2CCOCC2=O)c(OC)c1 228950233 FJIYQLUJQAVIPP-UHFFFAOYSA-N 265.265 0.845 0 40 CCAB CCN(CC(N)=O)C(=O)C[C@](C)(O)c1ccccc1 191815873 NYKBFKXORZWEEG-AWEZNQCLSA-N 264.325 0.618 0 40 CCAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCCCC1 199870598 WDBSFMAGIDPLAF-VPOLOUISSA-N 251.282 0.653 0 40 CCAB CCN(C)c1ncnc2c1CCN(S(=O)(=O)CC)CC2 96058815 ZCMKIVWCWHRQOL-UHFFFAOYSA-N 298.412 0.683 0 40 CCAB Cc1cc(C(=O)N2CCC3(CC2)OCC(=O)N[C@H]3C)no1 96201492 TZYXWRHNNBVOBW-JTQLQIEISA-N 293.323 0.493 0 40 CCAB CN(C)C[C@@H]1CN(Cc2cnn(C)c2)Cc2nccn2C1 96059173 BSMYYCZMIIYUFQ-CQSZACIVSA-N 288.399 0.810 0 40 CCAB CCc1cnc(CCNC(=O)[C@@H]2CCC(=O)N2C)s1 330736001 MRWNSNKPTVLPNR-JTQLQIEISA-N 281.381 0.985 0 40 CCAB O=C1C[C@@H](Nc2ncncc2Br)CN1 232180667 CLQUCINXDCCLFW-RXMQYKEDSA-N 257.091 0.540 0 40 CCAB CC(C)[C@@H](c1nc(N(C)C)no1)N1CCCS1(=O)=O 96489302 PDGUGBABCILUQQ-VIFPVBQESA-N 288.373 0.868 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)=O)CCN1Cc1ccccc1F 257210707 BVUSCTRQWUMTSF-AWEZNQCLSA-N 293.342 0.604 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)CCN(C)C)C2 585093561 SMMDXJHLEHEUAR-SNVBAGLBSA-N 258.387 0.671 0 40 CCAB CC(C)OC(=O)CNC1=NS(=O)(=O)c2ccccc21 18326438 UISISPFLARFUAT-UHFFFAOYSA-N 282.321 0.677 0 40 CCAB O=C(N[C@H]1CCN(C2CC2)C1)c1ccc(-n2cnnn2)cc1 57553050 GNURANMLTXLWIT-LBPRGKRZSA-N 298.350 0.629 0 40 CCAB CCCC[C@H](COC)NC(=O)C(=O)Nc1cn(C)nc1C 84742964 HCMXYNIWMHWZJW-LLVKDONJSA-N 296.371 0.988 0 40 CCAB O=C1N[C@H](C(=O)N[C@@H]2c3ccccc3C[C@H]2O)CS1 42190720 UYNVYZSPIUSCTI-HBNTYKKESA-N 278.333 0.586 0 40 CCAB CCOC(=O)N1CCC(C(=O)NCC(OC)OC)CC1 409422021 NKLBOUCDJBAWFK-UHFFFAOYSA-N 288.344 0.590 0 40 CCAB O=C(O)c1nc2cc3[nH]c(=O)[nH]c3cc2nc1C(=O)O 16383615 SXEIJINYDLLAAC-UHFFFAOYSA-N 274.192 0.196 0 40 CCAB Cc1nn(C)cc1S(=O)(=O)N1C[C@H](C)O[C@H](C)C1 18127727 YSSRTPFTZCGYHJ-DTORHVGOSA-N 273.358 0.526 0 40 CCAB Cc1noc(C)c1C(=O)N1CC(C(=O)NCC2CC2)C1 19747461 QTGSXVFAXZWQAX-UHFFFAOYSA-N 277.324 0.890 0 40 CCAB O=C([C@H]1CN(c2ncccn2)CCO1)N1CCSCC1 1888835045 JAKNYQCXOSLUSS-LLVKDONJSA-N 294.380 0.257 0 40 CCAB CCC[C@H](N)C(=O)N1CCOC2(CCOCC2)C1 182590648 SXILWZRCHHHOQH-NSHDSACASA-N 256.346 0.522 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)C(=O)N1C(=O)OC(C)(C)C 100137660 MTLIHXONXHCHHY-NKWVEPMBSA-N 259.258 0.056 0 40 CCAB COc1ccc(/C=C/C(=O)NCC(=O)O)cc1OC 20200244 WCHSBCJZRQAALO-GQCTYLIASA-N 265.265 0.918 0 40 CCAB O=C1NCCCC[C@H]1N1CCN(c2ncccn2)CC1 40480383 PXTYGXZYONCLMB-GFCCVEGCSA-N 275.356 0.267 0 40 CCAB COC(=O)CNC(=O)c1cc(-n2cnnn2)ccc1Cl 20729807 QFYOPPGWTJGEOG-UHFFFAOYSA-N 295.686 0.219 0 40 CCAB CC(C)CNC(=O)NC(=O)[C@H](C)N1C[C@H](C)O[C@@H](C)C1 32888187 PICKHWGLRHPYOW-SRVKXCTJSA-N 285.388 0.966 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)[C@H]2C[C@H]3CC[C@H]2C3)n1 104807300 JZOHNXMVLDUMTL-GUBZILKMSA-N 291.355 0.999 0 40 CCAB CC(C)OCC(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21 79102555 KLDOGEWDJIGIQC-QWRGUYRKSA-N 254.330 0.681 0 40 CCAB CCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OC)[C@H]3C1=O 4044171 HTEJZFBCGKMFRG-NJBDSQKTSA-N 265.309 0.742 0 40 CCAB biogenic O=C(CN1CCNCC1)NC1Cc2ccccc2C1 23292125 QPTAJTKLXHSQSW-UHFFFAOYSA-N 259.353 0.175 0 40 CCAB O=C(Nc1cnc2ccccc2c1)[C@@H]1C[C@H](O)CN1 37020299 FXNHCKBVRCEUPV-AAEUAGOBSA-N 257.293 0.896 0 40 CCAB NC(=O)Cc1nc(-c2cncc(Br)c2)n[nH]1 26463149 GUYRHAGNHVVIKN-UHFFFAOYSA-N 282.101 0.657 0 40 CCAB CCNC(=O)NC(=O)COc1cc(Cl)ccc1C(N)=O 49462306 PRCRUBMVCLIBEO-UHFFFAOYSA-N 299.714 0.663 0 40 CCAB COC(=O)c1cn(-c2nc(C)c3c(n2)CCC3)nn1 4072974 WCPQQPXJXCXPCQ-UHFFFAOYSA-N 259.269 0.641 0 40 CCAB Cc1cc(CN(C)C(=O)Cn2ccccc2=O)no1 65437319 BFVOKRJURJGUNZ-UHFFFAOYSA-N 261.281 0.803 0 40 CCAB CS(=O)(=O)c1ccc(N2CCC(C(N)=O)CC2)cc1 15443051 OGDGULGVCJSXFO-UHFFFAOYSA-N 282.365 0.792 0 40 CCAB CC(C)(C)NC(=O)CSc1nnnn1C[C@H]1CCCO1 8261405 KRUHRSXGFAAXAM-SECBINFHSA-N 299.400 0.859 0 40 CCAB CC(C)(C)[C@@H](O)CN1CCN([C@@H]2CCOC2=O)CC1 69629943 IPALHIWSELUFHC-NEPJUHHUSA-N 270.373 0.327 0 40 CCAB CN(C)C[C@H]1CN(Cc2nnc(C3CC3)o2)CCO1 69739521 LHBOLUZKBAQBJD-NSHDSACASA-N 266.345 0.709 0 40 CCAB Cc1cc(N(C)C)nc(N2CCN(C[C@@H](C)O)CC2)n1 69700645 SAUDRBCNFFVLJT-GFCCVEGCSA-N 279.388 0.354 0 40 CCAB NC(=O)[C@@H]1CCCN1CC(=O)Nc1nccs1 70949639 IRWGVKARIRPCHT-ZETCQYMHSA-N 254.315 0.031 0 40 CCAB Nc1ncnn2ccc(I)c12 95743031 YWHDKSFLAOFGRQ-UHFFFAOYSA-N 260.038 0.916 0 40 CCAB CCC(=O)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O 9190194 UBOTUHFCDATHKB-UHFFFAOYSA-N 274.276 0.883 0 40 CCAB CN(C)CCNC(=O)C(=O)Nc1ccc(Cl)cn1 9184290 CTBIJZJYZWRLSE-UHFFFAOYSA-N 270.720 0.351 0 40 CCAB COC(=O)c1ccccc1NC(=O)C(=O)Nc1cc[nH]n1 97117576 LIYAYWBFJRHRJX-UHFFFAOYSA-N 288.263 0.774 0 40 CCAB Cc1cc(CC(=O)N2[C@@H](C)CN(C)C[C@@H]2C)n[nH]1 95440470 HGKUBQLIVHRHHM-QWRGUYRKSA-N 250.346 0.812 0 40 CCAB CCS(=O)(=O)NCCCCN1C[C@H](C)O[C@@H](C)C1 89274448 XTUKZVSYZBRSGE-RYUDHWBXSA-N 278.418 0.815 0 40 CCAB CCNS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC)cc1 408598294 YVHXSNPIZWWXGN-SECBINFHSA-N 286.353 0.498 0 40 CCAB O=C([C@@H]1CCN(c2cccnn2)C1)N1CCOCC1 72381145 UGRKVSYWYGTOFE-LLVKDONJSA-N 262.313 0.162 0 40 CCAB Cc1cc(C)n([C@@H](C)C(=O)N2CCNC(=O)C2(C)C)n1 78911031 ZAVLYMGXMFVBRG-NSHDSACASA-N 278.356 0.798 0 40 CCAB NC(=O)[C@H]1CCCCN1CC(=O)NCCc1cccs1 44871354 XKOIYVJQSNFFOU-GFCCVEGCSA-N 295.408 0.747 0 40 CCAB NC(=O)[C@@H]1CCCN(c2cnc(C3CCNCC3)cn2)C1 72365027 LMXDRFVCXXCWSB-GFCCVEGCSA-N 289.383 0.645 0 40 CCAB COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)C(=O)O)cc1 218071832 OGGTVMVRAZRNNO-LOWVWBTDSA-N 299.348 0.235 0 40 CCAB CC(C)[C@H](N)C(=O)N(C)CC(=O)c1cnccn1 79435856 QQAHAFGHAMDICY-NSHDSACASA-N 250.302 0.101 0 40 CCAB O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ncccn1 74753265 OJLNEDOEYDOPPS-MRVPVSSYSA-N 270.314 0.033 0 40 CCAB CS(=O)(=O)N(CCn1cncn1)Cc1ccccc1 190085036 QDCXZJOBPZOQBE-UHFFFAOYSA-N 280.353 0.740 0 40 CCAB Nc1ncnc(NC[C@H]2CCCS2(=O)=O)c1Cl 225481876 QQEMILBTESNPRR-ZCFIWIBFSA-N 276.749 0.701 0 40 CCAB COc1cccnc1NC(=S)NCCN(C)C 225404720 GTHMIJCYCKUNCP-UHFFFAOYSA-N 254.359 0.938 0 40 CCAB CCS(=O)(=O)N1CCC2(CN(Cc3ccncc3)C2)C1 96202679 HWGFVJAXXVRKCS-UHFFFAOYSA-N 295.408 0.939 0 40 CCAB CS(=O)(=O)N1Cc2nccn2C[C@H](CN2CCCC2)C1 96188402 HZWVWENFTDILNL-LBPRGKRZSA-N 298.412 0.370 0 40 CCAB Cc1cccc2nc(Cn3ncsc3=O)cc(=O)n12 97102583 DMBHPRAIHBBKJW-UHFFFAOYSA-N 274.305 0.669 0 40 CCAB CNS(=O)(=O)C[C@@H]1CCCN1c1nc(C)cc(C)n1 96455854 KWHIKSVCLHBRIQ-NSHDSACASA-N 284.385 0.611 0 40 CCAB CO[C@H]1COC2(CCN(C(=O)c3ncccn3)CC2)C1 96106564 KCTDNGRLPGWKIM-LLVKDONJSA-N 277.324 0.887 0 40 CCAB O=C(Nc1ccncc1)c1cc(N2CCOCC2)ncn1 252488883 JBENGHYTQBBHIT-UHFFFAOYSA-N 285.307 0.961 0 40 CCAB CN(C)S(=O)(=O)NCCn1cc(-c2ccccc2)cn1 253472618 NWZALLQJDPNLCA-UHFFFAOYSA-N 294.380 0.946 0 40 CCAB CO[C@H]1CN(C(=O)Cn2ccnc2C)CC[C@@]12CCCO2 257311712 UKRXVNLVRWYETD-ZFWWWQNUSA-N 293.367 0.988 0 40 CCAB Cc1nccc([C@@H]2CN(C(=O)c3ccnn3C)CCO2)n1 257329329 XJLBTMTWCQDLGH-ZDUSSCGKSA-N 287.323 0.732 0 40 CCAB CCS(=O)(=O)NCCn1ccc(C(F)(F)F)n1 96099016 LSSOXTXIABVSGC-UHFFFAOYSA-N 271.264 0.841 0 40 CCAB CO[C@@H](C(=O)N[C@H]1CCN(C)C1=O)c1ccccc1 72291577 LHZUPQRPGIRMOJ-NWDGAFQWSA-N 262.309 0.721 0 40 CCAB Cn1cnc(N2CC(COc3cccnc3)C2)cc1=O 1776001881 PRQKZFCVMFSMNP-UHFFFAOYSA-N 272.308 0.691 0 40 CCAB O=C(NCCc1cccs1)N[C@@H]1CCS(=O)(=O)C1 48728692 MEAHZOIBOOYPHK-SECBINFHSA-N 288.394 0.777 0 40 CCAB CC1(C)NC(=O)N(CCN2CCSCC2)C1=O 40540675 XJFNGSFGYBSYDI-UHFFFAOYSA-N 257.359 0.366 0 40 CCAB CNC(=O)[C@H](C)N1CCN(c2cccc(OC)c2)CC1 57323238 LWRMMVHZLJGULW-LBPRGKRZSA-N 277.368 0.952 0 40 CCAB NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1O 5763709 YKKLSLWNJUXRGN-UHFFFAOYSA-N 265.656 0.690 0 40 CCAB Cc1c(CNC(=O)c2c(C(=O)O)cnn2C)cnn1C 12357940 URESBZINUMYNDZ-UHFFFAOYSA-N 277.284 0.090 0 40 CCAB CCc1nnc(NC(=O)c2cc[n+]([O-])cc2)s1 15963518 RWBSFWZCYUBBNX-UHFFFAOYSA-N 250.283 0.986 0 40 CCAB CCOC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C 6800586 HCNTZOSUVIWTTO-UHFFFAOYSA-N 286.353 0.986 0 40 CCAB CCCNCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 7776988 QODCRHWSADLYMU-UHFFFAOYSA-N 299.396 0.875 0 40 CCAB Cc1cccc(N2CCN(C[C@@](C)(O)CN)CC2)c1 85303840 QRAMGXIWZAEUNU-HNNXBMFYSA-N 263.385 0.827 0 40 CCAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCC(F)(F)F 41974793 PRYJDKHASYGRIW-LURJTMIESA-N 274.264 0.089 0 40 CCAB CN(C)S(=O)(=O)N1CCc2nc3ncccc3cc2C1 2087023462 QBFLQEPVLSLAHA-UHFFFAOYSA-N 292.364 0.794 0 40 CCAB Cc1cccc(S(=O)(=O)NCCn2ncccc2=O)c1 11856338 LWNBAAGUYBSKHC-UHFFFAOYSA-N 293.348 0.530 0 40 CCAB O=C(CCF)N1C[C@@H]2OCCN(Cc3cccnc3)[C@@H]2C1 2055731769 UBYHKHBFFCKFHE-KGLIPLIRSA-N 293.342 0.853 0 40 CCAB CCCNC(=O)CSc1cc(N2CCOCC2)ncn1 36708484 SCGVQYUIQMJAJZ-UHFFFAOYSA-N 296.396 0.932 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2 335518 ZIXZUJGRFYPACJ-NPIHSRPLSA-N 279.292 0.032 0 40 CCAB O=C(Nc1nncs1)[C@@H]1CC(=O)N(CC2CC2)C1 40508659 GGJXUDDMKWLFOJ-MRVPVSSYSA-N 266.326 0.735 0 40 CCAB NC(=O)[C@@H]1CCCN(C(=O)Cc2n[nH]c3ccccc23)C1 20600128 BADVXGWNBAOQRP-SNVBAGLBSA-N 286.335 0.829 0 40 CCAB Cc1cc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c(C)o1 21473754 LKEXOKXKCYZBLR-UHFFFAOYSA-N 291.307 0.711 0 40 CCAB CCOC(=O)c1cnc2nc(C(F)(F)F)[nH]n2c1=O 103745894 MUQJQCMYXIUPRT-UHFFFAOYSA-N 276.174 0.613 0 40 CCAB CN(C)C(=[O+]N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)N(C)C 154918 GPBNVFDFVXCHMV-CKIJPRSSSA-N 278.332 0.487 0 40 CCAB CC(C)C(=O)NC1=NN2C(=NC(=O)C[C@H]2c2ccccc2)N1 1263527 QLLPJNUJJUIYLP-NSHDSACASA-N 299.334 0.962 0 40 CCAB CCOC(=O)[C@H](C(=O)CC)[C@@H](COC)C(=O)OC 1707730 QAADXHVYOIUFQV-SCZZXKLOSA-N 260.286 0.580 0 40 CCAB C[C@H](NC[C@@H](O)CN1CCOCC1)[C@H](C)n1cccn1 107049257 OSTHRZGDJWBYHV-MELADBBJSA-N 282.388 0.115 0 40 CCAB O=C(O)[C@H]1CN(C(=O)/C=C/c2cccnc2)CCO1 43701915 KNZFPQCLKXODQY-PGLGOXFNSA-N 262.265 0.407 0 40 CCAB CC(=O)NCCNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2 6336594 WCMFRPQAHCYFPD-HBNTYKKESA-N 255.387 0.775 0 40 CCAB O=S(=O)(O)c1cnc(O)c(Br)c1 8763512 RBFZXKAASNHOGU-UHFFFAOYSA-N 254.061 0.796 0 40 CCAB CN(C)[C@H](CNC(=O)Cn1ccccc1=O)c1ccco1 44515364 LGVGCXPCLLDNLW-GFCCVEGCSA-N 289.335 0.860 0 40 CCAB Cc1cccc(NC(=O)CCNS(C)(=O)=O)c1 58161059 SAHQTIWFZXXELW-UHFFFAOYSA-N 256.327 0.873 0 40 CCAB CCc1nnnn1CC(=O)Nc1ccc(C(=O)OC)cc1 58167809 KTZMHZBUCBSNPP-UHFFFAOYSA-N 289.295 0.661 0 40 CCAB CNC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CC1CCCCC1 58268387 RFPHOSUYPXQLBF-MNOVXSKESA-N 297.399 0.712 0 40 CCAB C[C@@H](CN1CCOCC1)NC(=O)N(C)Cc1cnn(C)c1 44969872 PZLPJKNYYSTTLM-LBPRGKRZSA-N 295.387 0.282 0 40 CCAB Cc1ccc(O)c(C(=O)N2CCS(=O)(=O)CC2)c1 36163118 MSCDUVBTZAEAPO-UHFFFAOYSA-N 269.322 0.571 0 40 CCAB CCCn1ccnc1SCC(=O)NCC(=O)OC 11234692 HPCSFGLLCGWMPG-UHFFFAOYSA-N 271.342 0.674 0 40 CCAB C[C@H](Sc1nc2ncccn2n1)C(=O)N(C)C 29919162 ZXLBRGBSUCCJOE-ZETCQYMHSA-N 251.315 0.693 0 40 CCAB COC[C@@H](C)N(C)C(=O)N[C@H](C)c1nncn1C 46961972 UMDSGLZKIXQBOX-RKDXNWHRSA-N 255.322 0.552 0 40 CCAB COc1ccc(C(=O)CCN[C@H](C(=O)O)[C@H](C)O)cc1 2840176 SAVRCBLOWUIBOG-ZANVPECISA-N 281.308 0.692 0 40 CCAB CCN(CC)C(=O)CN(C)C(=O)c1cnccn1 61508077 OVXIWPLPWSDWCI-UHFFFAOYSA-N 250.302 0.417 0 40 CCAB CCCn1nc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1=O 37435516 YKIXAQDZHZLALW-SNVBAGLBSA-N 279.296 0.343 0 40 CCAB O=C(c1cc(C2CC2)[nH]n1)N1CCN(C(=O)C2CC2)CC1 48253493 XCJRQPLIFTUGAU-UHFFFAOYSA-N 288.351 0.982 0 40 CCAB COc1cc(C(C)=O)ccc1OCC(=O)N1CCNC1=O 12750423 QWMWOKAWXFAGHF-UHFFFAOYSA-N 292.291 0.828 0 40 CCAB CN(C)C(=O)C[C@@](O)(c1nccn1C)C(F)(F)F 48324802 WQMGVTLVZWBZAT-SECBINFHSA-N 265.235 0.648 0 40 CCAB COC(=O)[C@H]1C[C@]2(C)C[C@](C)(C[C@H](C(=O)OC)C2=O)C1=O 104098432 JVFSSAWZIPKBLE-WDQYXFPCSA-N 296.319 0.913 0 40 CCAB CCOc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 12999812 MTWQHIVJRZQPOP-UHFFFAOYSA-N 289.291 0.574 0 40 CCAB c1cc(CNCc2cnc(N3CCOCC3)nc2)ccn1 62717769 BRUBFKVVSIQUKZ-UHFFFAOYSA-N 285.351 0.998 0 40 CCAB CCONC(=O)CNC(=O)c1ccc(F)c(F)c1 48727148 CEVHWFWEOIKZPW-UHFFFAOYSA-N 258.224 0.762 0 40 CCAB CCN(CC)S(=O)(=O)c1ccc(NCCO)c(N)c1 3887544 QBNMUCDJSWNRKY-UHFFFAOYSA-N 287.385 0.704 0 40 CCAB CCCCCOC(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]c1=O 13544003 DONOLRDMSOZGRM-SSDOTTSWSA-N 287.341 0.672 0 40 CCAB C[C@@H](C(=O)N[C@H](C)CN1CCOCC1)n1cccn1 65449506 HOAWRRCKIOAQKS-NEPJUHHUSA-N 266.345 0.281 0 40 CCAB CC[C@H](C)NC(=O)CN1C(=O)NC2(CCCC2)C1=O 4548005 LLKMBQKBYDMSBZ-VIFPVBQESA-N 267.329 0.766 0 40 CCAB O=C(O)C1=C[C@H](c2ccccc2F)n2nnnc2N1 4998552 WVWHNVZWMSFXLK-SECBINFHSA-N 261.216 0.796 0 40 CCAB Cc1c(C(=O)N[C@@H]2CCC[C@H]2C(=O)O)cnn1C 85321107 FCLTYEJWYZMFFY-PSASIEDQSA-N 251.286 0.712 0 40 CCAB Cc1cc(Cl)c(C(=O)NCCS(N)(=O)=O)cc1C 97080717 ZTVCEMQNRAAKDN-UHFFFAOYSA-N 290.772 0.975 0 40 CCAB O=C(c1ccc[nH]c1=O)N1CCN(Cc2ccco2)CC1 69326198 SZISCIZUMRWWGK-UHFFFAOYSA-N 287.319 0.926 0 40 CCAB Cc1cnn([C@@H]2CCCN(C(=O)[C@H](C)S(C)(=O)=O)C2)c1 69538481 WFYATRPGHWWGRS-NWDGAFQWSA-N 299.396 0.788 0 40 CCAB NC(=O)[C@H]1COCCN1C(=O)CCOc1ccc(F)cc1 91779036 JSCTWMGLNPFTQJ-GFCCVEGCSA-N 296.298 0.307 0 40 CCAB O=S(=O)(CCc1ccccc1Cl)C[C@H](O)CO 84504592 HTNRJIRQJRMZDJ-SNVBAGLBSA-N 278.757 0.651 0 40 CCAB CCc1n[nH]c([C@H]2CN(C(=O)c3cnns3)CCO2)n1 89289801 ZDWYIOXMKJAFCX-SSDOTTSWSA-N 294.340 0.432 0 40 CCAB Cc1cscc1C(=O)N1CCN(C(=O)CO)CC1 95450689 UYDDDTBHYKYRKW-UHFFFAOYSA-N 268.338 0.333 0 40 CCAB Nc1noc(CCNC(=O)c2cc(-n3cccn3)ccn2)n1 75093014 YKXKVZUTAUDEGU-UHFFFAOYSA-N 299.294 0.205 0 40 CCAB Cc1ccc(N2CCOC[C@]3(CCCNC3)C2)nn1 306125662 CXGCNMKYNQGIPQ-AWEZNQCLSA-N 262.357 0.991 0 40 CCAB C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCCCCO 170387398 BIXCLZPLOHRXBP-VXGBXAGGSA-N 270.373 0.960 0 40 CCAB CCN[C@@H](CC(=O)Nc1ccccc1O)C(=O)O 65090332 CCFMWSIWQIELPA-VIFPVBQESA-N 252.270 0.784 0 40 CCAB O=C1C[C@H](N2CCOCC2)C(=O)N1c1cccc(F)c1 36634106 YPEOUTGZURXHED-LBPRGKRZSA-N 278.283 0.790 0 40 CCAB O=C(Cc1cccs1)NC[C@H](O)Cn1ccccc1=O 211127783 IXGGVXLZZFRCBK-NSHDSACASA-N 292.360 0.630 0 40 CCAB NCCN1CC[C@H](NC(=O)OCc2ccccc2)C1 79411352 WXNNDFRISMAHKB-ZDUSSCGKSA-N 263.341 0.946 0 40 CCAB Cc1noc(CNC(=O)c2coc(NC(=O)C3CC3)n2)n1 70638801 YZBCVPBPTJJJMS-UHFFFAOYSA-N 291.267 0.645 0 40 CCAB COCc1nc(C2CCN(C(=O)CN(C)C)CC2)no1 72364370 WSQPNNWZCMMNIP-UHFFFAOYSA-N 282.344 0.484 0 40 CCAB CN(C[C@H]1CCN(C(=O)CN)C1)C(=O)OC(C)(C)C 79409038 JCHFWSDGPZJYIM-SNVBAGLBSA-N 271.361 0.661 0 40 CCAB CC(C)NC(=O)[C@]1(C)CC(c2cnc(N(C)C)nc2)=NO1 226083927 XBDTZYSYTPIKNQ-AWEZNQCLSA-N 291.355 0.950 0 40 CCAB COc1ccc(C(=O)O)cc1N1C[C@H](C(=O)O)CC1=O 45953256 IJNPIJAKNVHSRF-MRVPVSSYSA-N 279.248 0.831 0 40 CCAB C[C@@H]1CN(C(=N)NO)CCN1C(=O)OC(C)(C)C 87489410 HNAIPTNAFIELPJ-MRVPVSSYSA-N 258.322 0.841 0 40 CCAB COc1ccc(OC)c(-n2ncc3c(=O)n(N)cnc32)c1 85397898 BQMFBJSPSNUNKF-UHFFFAOYSA-N 287.279 0.313 0 40 CCAB NC(=O)N1CC[C@]2(C[C@H]2C(=O)Nc2cccnc2)C1 96159198 WYEHCYSTUHTJKV-GWCFXTLKSA-N 260.297 0.811 0 40 CCAB O=C1CC[C@@H]2[C@@H](CCN2S(=O)(=O)C2CC2)N1CC1CC1 96316712 ZAOAUBCWXWGJQG-CHWSQXEVSA-N 298.408 0.954 0 40 CCAB CN(C)[C@@H]1COC2(CCN(S(=O)(=O)C3CC3)CC2)C1 96047935 SIUVWJISYIXJFZ-NSHDSACASA-N 288.413 0.664 0 40 CCAB CN1CC[C@H]2C[C@@H](C(=O)NCCc3ccncc3)O[C@H]2C1 96065507 VIZPNOYZINNLRC-KKUMJFAQSA-N 289.379 0.850 0 40 CCAB COCC(=O)N1C[C@@H](c2nc(C)no2)C[C@H]2OCC[C@H]21 96057639 CDPFGPUOAKGTIV-HBNTYKKESA-N 281.312 0.498 0 40 CCAB Cc1cnn(CC(=O)N2CCOC[C@H]2c2nc(C)c[nH]2)c1 257314035 UVCADBVKJRTOPC-LBPRGKRZSA-N 289.339 0.823 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)COc2cccc(F)c2)[C@H]1O 257219674 DHQJGTVLTXMOHU-YRGRVCCFSA-N 283.299 0.859 0 40 CCAB CN(C)c1ccnc(CNC(=O)c2ccccn2)n1 96121022 ODCKHAATMNCADA-UHFFFAOYSA-N 257.297 0.868 0 40 CCAB CN1C[C@@H](CO)CC12CN(C(=O)C1CCSCC1)C2 585093941 RFQPOBWFVLSJLN-NSHDSACASA-N 284.425 0.655 0 40 CCAB O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCCCC1 29651493 KZVFCBOHOBKTSZ-UHFFFAOYSA-N 287.319 0.702 0 40 CCAB C[C@@H]1CN(C(=O)CCS(C)(=O)=O)CC(C)(C)O1 68542044 XUJJKQCPMNHHMP-SECBINFHSA-N 263.359 0.447 0 40 CCAB Cn1cnc(S(=O)(=O)N2CC[C@@H](c3cc[nH]n3)C2)c1 72386246 TUORGZQPEFZGEB-SECBINFHSA-N 281.341 0.321 0 40 CCAB CS(=O)(=O)NC[C@@H](c1ccco1)N1CCCC1 40614261 AGNVCYCSRGCOON-JTQLQIEISA-N 258.343 0.966 0 40 CCAB CN(C)S(=O)(=O)N1CC[C@H](S(=O)(=O)C(C)(C)C)C1 96103439 XTOZKFRBSRQEBJ-VIFPVBQESA-N 298.430 0.080 0 40 CCAB C[C@H](c1nnn[nH]1)N(C)C(=O)COc1ccccc1 95136480 VIBZOQXMRZQZOD-SECBINFHSA-N 261.285 0.798 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1ccc2c(c1)ncn2C 195553954 RSMNNKFYQVRELG-AAEUAGOBSA-N 274.324 0.290 0 40 CCAB CC1(C)O[C@H]2[C@H](CO)O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 15205443 POORJMIIHXHXAV-SRQGCSHVSA-N 260.286 0.375 0 40 CCAB O=C1CC[C@H](N2Cc3ccc(F)cc3C2=O)C(=O)N1 1911531619 HNAQSGYWVZTYEF-JTQLQIEISA-N 262.240 0.587 0 40 CCAB C[C@H]1CN(C(=O)Cn2ncc3cccn3c2=O)C[C@H](C)O1 12156318 KFPKLFTVMCZBHS-QWRGUYRKSA-N 290.323 0.132 0 40 CCAB CN(CC(=O)N1CCC[C@H](C(N)=O)C1)Cc1ccccc1 25416770 KEERYUMGIGASJE-AWEZNQCLSA-N 289.379 0.842 0 40 CCAB COc1cccc(NC(=O)NC[C@@]2(O)CCOC2)c1OC 390830517 LOHBFWHOZUTJCA-AWEZNQCLSA-N 296.323 0.977 0 40 CCAB COC(=O)C[C@@H]1CNCCN1C(=O)OC(C)(C)C 21298388 XFNONNLAJOFYHF-SECBINFHSA-N 258.318 0.758 0 40 CCAB NC(=O)C(=O)NC[C@@](O)(c1ccoc1)c1cccs1 238940850 VZBPRJFOQOUPOG-GFCCVEGCSA-N 280.305 0.179 0 40 CCAB NS(=O)(=O)c1ccc(NC(=O)NC[C@H]2CCOC2)cc1 42309474 VYVAQTHMARXUAM-SECBINFHSA-N 299.352 0.492 0 40 CCAB Nn1c(-c2ccncc2)nn2c(=O)c3ccccc3nc12 10433802 IIVVYAOYXHQAOY-UHFFFAOYSA-N 278.275 0.820 0 40 CCAB O=C(CSc1ncccn1)N[C@H]1CCSC1=O 12360662 RSJFCPKKHSPQSI-ZETCQYMHSA-N 269.351 0.717 0 40 CCAB O=C(COc1ccc(F)cc1F)N1CCNC1=O 32878671 SEELDQNFIGHUFJ-UHFFFAOYSA-N 256.208 0.895 0 40 CCAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100012477 VJRHTNSLYDVIAG-MFDAYCCISA-N 263.293 0.903 0 40 CCAB COc1cc(C(=O)OCCN2CCOCC2)ccc1O 20232833 QHOAHILWOSOAGL-UHFFFAOYSA-N 281.308 0.890 0 40 CCAB Cc1n[nH]c(SCC(=O)Oc2cccnc2)nc1=O 51487 SBDGKAJPZJJIIK-UHFFFAOYSA-N 278.293 0.566 0 40 CCAB Cc1ccccc1[C@@H]1C=C(C(=O)O)Nc2nnnn21 100608240 GKYKYKBYTKOMJW-JTQLQIEISA-N 257.253 0.965 0 40 CCAB O=C1[C@@H]2[C@@H](C(=O)N1CCN1CCOCC1)[C@H]1C=C[C@H]2C1 102246030 CDHBARZVCPOXLR-CYDGBPFRSA-N 276.336 0.126 0 40 CCAB CC(C)[C@H](C)NC(=O)C1CCN(S(C)(=O)=O)CC1 22506178 GKSMVXAPRUJHPC-JTQLQIEISA-N 276.402 0.819 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N1CCN(Cc2ccco2)CC1 23467407 BSSZDAFCQXPSOK-NSHDSACASA-N 294.355 0.241 0 40 CCAB Cn1ncnc1-c1ccnc(NC[C@@H]2CCCO2)n1 23580879 RNQILCGFAIXGGI-VIFPVBQESA-N 260.301 0.863 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(N)=O)CC1 152666 WJFCZAAEXMTVQG-UHFFFAOYSA-N 287.341 0.177 0 40 CCAB O=C(O)[C@@H]1CS[C@H](Cc2ccccc2)C(=O)N1 12505237 QAWMNMNSMZUBGW-VHSXEESVSA-N 251.307 0.914 0 40 CCAB Cc1cc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)on1 78788956 OEMPCYNSJDEPAO-NEPJUHHUSA-N 279.340 0.654 0 40 CCAB CCC/C=C/C=C/[C@H]1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO 1766417 MPOXQBRZHHNMER-KHEALQPPSA-N 254.326 0.818 0 40 CCAB biogenic,in-vitro CCNC(=O)CSc1nnnn1-c1ccccc1 2623925 MZUPRLMXNFELEU-UHFFFAOYSA-N 263.326 0.891 0 40 CCAB CC1(C)O[C@H]2CO[C@]3(CO)OC(C)(C)O[C@@H]3[C@@H]2O1 4582407 PSSHGMIAIUYOJF-FNOROQBZSA-N 260.286 0.377 0 40 CCAB COc1ccc([C@H]2CC3(C)NC(=O)C2C(=O)N3)cc1 4721755 XYJRGVJSLFHWGU-CDWSIMAYSA-N 260.293 0.761 0 40 CCAB N=C(N)NNS(=O)(=O)c1cccc2ccccc12 6864978 SFLSAUQGWURRKU-UHFFFAOYSA-N 264.310 0.516 0 40 CCAB CCCCn1nnc(NC(=S)NC(=O)C(C)C)n1 6890893 NIRVKLFFTMWWRJ-UHFFFAOYSA-N 270.362 0.942 0 40 CCAB O=C([C@@H]1NCCc2ccccc21)N1CCC(O)CC1 44426637 SSQAPKUMEDFDHT-CQSZACIVSA-N 260.337 0.857 0 40 CCAB COC(=O)c1c[nH]nc1S(=O)(=O)N1CCC(C)CC1 57478148 OQGQEPAYHNHGPX-UHFFFAOYSA-N 287.341 0.617 0 40 CCAB CC(=O)Nc1ccccc1OCc1noc(C(N)=O)n1 36359423 XXURGWBLLHTXLP-UHFFFAOYSA-N 276.252 0.706 0 40 CCAB C[C@H](NC(=O)c1ccccc1S(C)(=O)=O)C(=O)N(C)C 46825752 JXZMFYNQSSGDQM-VIFPVBQESA-N 298.364 0.297 0 40 CCAB CN(Cc1nc2ccccc2s1)C(=O)[C@H]1C[C@H](O)CN1 37801682 KWDNPVCXOLJYTO-GXSJLCMTSA-N 291.376 0.978 0 40 CCAB CN(CC(=O)N1CCOc2ccccc21)S(C)(=O)=O 48262402 NSFIDJFGNUFZRL-UHFFFAOYSA-N 284.337 0.303 0 40 CCAB COCc1nn(CCNC(=O)C2CCCC2)c(=O)o1 95990889 WUYRSPLKDQPUGE-UHFFFAOYSA-N 269.301 0.289 0 40 CCAB CC(C)N1CC[C@H](CNC(=O)c2cnn(C)c2)C1 65476095 WKOIDJWIUYYKGD-LLVKDONJSA-N 250.346 0.880 0 40 CCAB Cc1ccccc1-c1nc(CNC(C)(CO)CO)no1 95978748 SDJQNTAUDOHIOS-UHFFFAOYSA-N 277.324 0.878 0 40 CCAB CCOC(=O)NC(=O)Cn1c(=O)cnc2ccccc21 6610857 UJKMORQYGBNSLC-UHFFFAOYSA-N 275.264 0.669 0 40 CCAB O=C(C[C@@H]1NC(=O)NC1=O)N[C@H]1CCCc2occc21 97740514 WZPFDHGHKWETLW-IUCAKERBSA-N 277.280 0.371 0 40 CCAB CN(CC(=O)N1CCCC1)c1nnnn1-c1ccccc1 9500330 UKHPJECUINDPRZ-UHFFFAOYSA-N 286.339 0.721 0 40 CCAB CCCN1CCN(S(=O)(=O)C[C@@H]2CCCCO2)CC1 84755331 WOMICYWFBFXVAI-ZDUSSCGKSA-N 290.429 0.913 0 40 CCAB CCO[C@H](CC)C(=O)NCC(C)(C)NS(C)(=O)=O 68187650 ABTDZECVZAMEIG-SECBINFHSA-N 280.390 0.246 0 40 CCAB CCOC(=O)c1cnc2nc(SC)nn2c1N 8558864 GULODKWZYHQFFL-UHFFFAOYSA-N 253.287 0.605 0 40 CCAB CCC[C@H](C)C(=O)N1CCN(S(=O)(=O)CC)CC1 69742948 VPSADCBVWVDCNO-NSHDSACASA-N 276.402 0.917 0 40 CCAB CN[C@@H]1CCN(c2cc(NC3(C)CC3)nc(N)n2)C1 72115231 SWMBJEKDAKSPJW-SECBINFHSA-N 262.361 0.821 0 40 CCAB CNC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 23640329 LPGZXQYKGKHRJH-HNNXBMFYSA-N 287.319 0.516 0 40 CCAB COC(=O)[C@@H](NC(=O)CN(C)C)c1ccsc1 188879933 UCUVWVDGVNADSG-JTQLQIEISA-N 256.327 0.640 0 40 CCAB Cc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1 218761131 LSNDKLCGJHSXSX-NSHDSACASA-N 261.285 0.294 0 40 CCAB O=C1C[C@H](N2CCOCC2)C(=O)N1c1ccccc1F 33361101 LLIDTWUGEOJFPJ-LBPRGKRZSA-N 278.283 0.790 0 40 CCAB CON(C)C(=O)[C@@H]1CCCN(c2ncccn2)C1 32795085 KYFYGEGZPUCVJC-SNVBAGLBSA-N 250.302 0.713 0 40 CCAB CSc1ncc(CN[C@H](C(=O)O)[C@H](C)O)cn1 218769189 HRJHZOGIXKFYHV-XPUUQOCRSA-N 257.315 0.122 0 40 CCAB COC[C@H](O)CN1CCn2c(nnc2-c2ccccc2)C1 76183722 LRWAHACVIJMTIT-CYBMUJFWSA-N 288.351 0.768 0 40 CCAB Cn1nnn(-c2ccc(NC(=O)C(C)(C)C)cc2)c1=O 75163049 COWUNVYUFCDOEA-UHFFFAOYSA-N 275.312 0.951 0 40 CCAB O=C(CCn1ccnc1)N1CCC(Cn2ccnn2)CC1 328777053 FUILDFCXNCDYGV-UHFFFAOYSA-N 288.355 0.804 0 40 CCAB Cc1noc(C)c1CN(C)C(=O)[C@@H]1CCC(=O)NC1 47863957 YRZFNKKCWSGNCJ-SNVBAGLBSA-N 265.313 0.776 0 40 CCAB CCc1ccccc1-n1c(=O)cc(C(=O)O)[nH]c1=O 222648727 XBUXLDGRWZSRMK-UHFFFAOYSA-N 260.249 0.786 0 40 CCAB CCN(CC)C[C@@H]1OC[C@H](NC(=O)NC2CCC2)[C@H]1O 514288957 LOWLUSQXCREYOZ-RWMBFGLXSA-N 285.388 0.308 0 40 CCAB biogenic,in-vitro CS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(Cl)cc1 96525048 OYQQYSNPMDGZQA-VHSXEESVSA-N 263.746 0.745 0 40 CCAB COC[C@@H]1CN(C(=O)N2CCOCC2)Cc2nccn2C1 96187789 KBAMOQLQSSGVNX-LBPRGKRZSA-N 294.355 0.414 0 40 CCAB C[C@@H]1NC(=O)COC12CCN(c1ncc(F)cn1)CC2 96070235 CIAJWAGKAVGAMQ-VIFPVBQESA-N 280.303 0.490 0 40 CCAB CCN1CC[C@@H](N2C(=O)[C@H]3CCCN3C2=O)C1=O 239672650 BULGTNBQPUSZTI-RKDXNWHRSA-N 251.286 0.034 0 40 CCAB COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2c2ccccn2)O1 96063805 BIMPGBMPJUQLJZ-RWMBFGLXSA-N 291.351 0.580 0 40 CCAB CCc1cc(CNC(=O)[C@@]2(C)CN(C)CCO2)on1 257316519 VFYVCRDMFAZZTA-CYBMUJFWSA-N 267.329 0.574 0 40 CCAB Cc1c[nH]c([C@H]2CN(C(=O)C3CCN(C)CC3)CCO2)n1 257213536 CHZMRGJFPXAHOE-CYBMUJFWSA-N 292.383 0.960 0 40 CCAB COc1ccccc1[C@@H](CNS(C)(=O)=O)OC 96384831 SVMVAIALAANPHC-LLVKDONJSA-N 259.327 0.932 0 40 CCAB CC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1 96104236 MGJJWBDWGMRNPP-UHFFFAOYSA-N 257.286 0.830 0 40 CCAB O=C(Nc1cccs1)N1CC[C@@H](N2C(=O)CNC2=O)C1 585331673 RTJCNVGFTXDQPT-MRVPVSSYSA-N 294.336 0.906 0 40 CCAB CC(=O)c1cccc(NC(=O)N2C[C@H](O)C[C@@H]2CO)c1 95445358 RUGZLDLNUXJQQZ-CHWSQXEVSA-N 278.308 0.849 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)N1CCCC[C@H]1C(=O)O 12397502 LDMUHYCFHDJHNM-QMMMGPOBSA-N 281.268 0.198 0 40 CCAB COc1ccc(CN[C@@H]2COC[C@@H](O)[C@H]2O)cc1F 643585707 ZTDLGXWVHADULY-WZRBSPASSA-N 271.288 0.045 0 40 CCAB COc1ccc(CC(=O)N2CCNC(=O)[C@@H]2C)cc1C 12443728 VTKBQTIXTSDDAL-NSHDSACASA-N 276.336 0.893 0 40 CCAB C[C@H](C(=O)NC(N)=O)N(C)Cc1ccc2c(c1)OCCO2 25045119 SQGSAEDXMNHLMR-SECBINFHSA-N 293.323 0.473 0 40 CCAB CCC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O 4762531 OCWFPYVSNSNSFH-NWDGAFQWSA-N 264.325 0.926 0 40 CCAB CCN=c1ccnc(N2CCN(CC3(O)CCC3)CC2)[nH]1 2087122763 VCFFBPNDGLLLFQ-UHFFFAOYSA-N 291.399 0.367 0 40 CCAB CNC(=O)c1ccc(CNC(=O)[C@@H]2COCCO2)cc1 30839828 HQOFTQQPUGASKD-LBPRGKRZSA-N 278.308 0.078 0 40 CCAB CCCNC(=O)[C@@H]1CCCN(C(=O)c2cnns2)C1 50694184 HZZKQGJHYOJTEF-SECBINFHSA-N 282.369 0.917 0 40 CCAB Cc1nc(CCNC(=O)c2ccc(=O)[nH]n2)cs1 40490238 PRSDJAHHFPPIHW-UHFFFAOYSA-N 264.310 0.507 0 40 CCAB COCC(=O)NC1CCN(C(=O)C(C)(C)C)CC1 40534382 YTFJKKOXLCHVOX-UHFFFAOYSA-N 256.346 0.786 0 40 CCAB O=c1cc(CN2CC[C@H](CO)C2)nc2ccccn12 51887696 JAANDFIZXKWNOX-NSHDSACASA-N 259.309 0.509 0 40 CCAB CN1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1 22250938 WPBYAQLYPTXCDG-UHFFFAOYSA-N 276.336 0.774 0 40 CCAB Cc1nn(C(F)F)cc1S(=O)(=O)N1CCNCC1 34770356 WBHJWZSVDKNIFD-UHFFFAOYSA-N 280.300 0.181 0 40 CCAB C[C@@H](NCCCCCCN[C@H](C)C(=O)O)C(=O)O 1692312 PQXDVUCRUJWJKB-NXEZZACHSA-N 260.334 0.672 0 40 CCAB C[C@@H]1CN=C(N2CCN(CC(C)(C)O)CC2)S1 79497296 LNSMPTQUTHGSBX-SNVBAGLBSA-N 257.403 0.866 0 40 CCAB CN1C(=O)[C@H](CC(=O)NC2CCCCC2)N(C)C1=O 1423343 IYEOGHJGSNHDLV-JTQLQIEISA-N 267.329 0.718 0 40 CCAB CNC(=O)NC(=O)COC(=O)c1cc2c(s1)CCC2 4462295 GNYHSNREBRQBKA-UHFFFAOYSA-N 282.321 0.849 0 40 CCAB COC(=O)c1cccc(NC(=O)Cn2cncn2)c1 35152181 OZXAGCKTTLSOMR-UHFFFAOYSA-N 260.253 0.703 0 40 CCAB C[C@@H](CC(=O)Nc1nc[nH]n1)NC(=O)c1ccccc1 26259328 FKIXUTJCGWMZGZ-VIFPVBQESA-N 273.296 0.952 0 40 CCAB CN(C)S(=O)(=O)c1cncc(/C=C/C(=O)O)c1 44259363 RTXSBTMWKUJVNJ-ONEGZZNKSA-N 256.283 0.430 0 40 CCAB in-vitro CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)c1cncnc1)C2 108530867 YEEXJTNTDQJISO-SWLSCSKDSA-N 288.351 0.855 0 40 CCAB COc1cccc(C(=O)OCC(=O)N2CCN(C)CC2)c1 8091753 OVWJXNVYOXZRKT-UHFFFAOYSA-N 292.335 0.626 0 40 CCAB O=C(O)[C@H]1CS[C@H](Cc2ccccc2)C(=O)N1 12505238 QAWMNMNSMZUBGW-NXEZZACHSA-N 251.307 0.914 0 40 CCAB NC(=O)[C@H](c1ccccc1)N1CCN(c2ncccn2)CC1 44893098 PXXQWUKXJDCTQE-AWEZNQCLSA-N 297.362 0.825 0 40 CCAB Cc1ccc(CN(C)CC(=O)N[C@@H]2CCCCNC2=O)o1 58293746 RHYUPXQXRCVXIO-CYBMUJFWSA-N 293.367 0.805 0 40 CCAB O=S(=O)(N[C@@H]1CCNC1)c1cc(F)ccc1F 36284458 BLUJSOVMNHBQRC-MRVPVSSYSA-N 262.281 0.605 0 40 CCAB CCn1cc(CNC(=O)Cn2nnc3ccccc32)cn1 28234373 CIACEBPOHSQTBI-UHFFFAOYSA-N 284.323 0.964 0 40 CCAB Cn1ncc2c(SCc3nc(N)nc(N)n3)ncnc21 11684443 DQAWOTDKDWSZAI-UHFFFAOYSA-N 289.328 0.005 0 40 CCAB CCCCn1nnnc1CN1CCC(CO)CC1 46090787 AZMOLVAHOQJTMP-UHFFFAOYSA-N 253.350 0.678 0 40 CCAB O=C(O)[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 2500170 YRSNOLUKWDNPHT-VIFPVBQESA-N 270.310 0.567 0 40 CCAB C[C@H](O)CNc1c(NCc2ccncc2)c(=O)c1=O 102341166 RIOLUDKBFYQSDG-QMMMGPOBSA-N 261.281 0.082 0 40 CCAB O=C(O)[C@@H]1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2 62151995 GDGBQLFZFKSUPD-VIFPVBQESA-N 299.304 0.305 0 40 CCAB in-vitro C[C@H](CCc1ccccc1)NC(=O)c1n[nH]c(=O)[nH]1 48723085 VRGRVWOOZORYNI-SECBINFHSA-N 260.297 0.849 0 40 CCAB COc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 9304065 CYQHNMSONYBWOM-QWRGUYRKSA-N 298.389 0.555 0 40 CCAB CC/C=C(\C)C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1 96309260 BLMSQKJIOIVVQJ-NYYWCZLTSA-N 293.367 0.292 0 40 CCAB Cn1ncnc1NS(=O)(=O)c1ccc(F)cc1 96474387 OBNWIPVDKBJNNV-UHFFFAOYSA-N 256.262 0.755 0 40 CCAB Cc1cnn(C[C@@H]2CCCN2CCn2cncn2)c1 71876022 HWRPXQZBKRKJPF-ZDUSSCGKSA-N 260.345 0.948 0 40 CCAB C[C@@H](NC(=O)c1ccc(=O)n(C)n1)[C@H]1CCCO1 27853382 XKPCDGANRKLWCK-PSASIEDQSA-N 251.286 0.078 0 40 CCAB COCCN1CC[C@@H](CNC(=O)c2cccnc2)C1 68493098 RAAXUJVBCNRLMK-LBPRGKRZSA-N 263.341 0.780 0 40 CCAB CCCOC(=O)c1cc(S(N)(=O)=O)ccc1OC 8340034 XMNRSZMUIYIZGY-UHFFFAOYSA-N 273.310 0.909 0 40 CCAB CN1CCC[C@H]1[C@@H]1CCCN1C(=O)Cn1cccn1 69740243 NPPBMBJOXIWWOM-STQMWFEESA-N 262.357 0.968 0 40 CCAB CCS(=O)(=O)NCCN[C@H](C)[C@H]1CCCO1 97108736 VDTRFPUJQLGLGA-NXEZZACHSA-N 250.364 0.083 0 40 CCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)C1CC1 9950589 HSKSOQGXQJBAQX-SSDOTTSWSA-N 265.313 0.219 0 40 CCAB CCCc1nn([C@@H]2CCN(C(C)C)C2=O)c(=O)o1 95416444 LEESHYSBZFBMTM-SECBINFHSA-N 253.302 0.971 0 40 CCAB COCCc1noc(CN(C)c2cc(C)ncn2)n1 95412287 ORWAJHLSLCWWIJ-UHFFFAOYSA-N 263.301 0.993 0 40 CCAB CNC(=O)[C@@H](NC(=O)c1ccc(C)[nH]c1=O)c1ccccc1 75120568 PDYDPYUUERVMRD-ZDUSSCGKSA-N 299.330 0.900 0 40 CCAB COC[C@H](CCO)NS(=O)(=O)Cc1cccc(C)c1 89669539 SROUVLYBLQUEPV-ZDUSSCGKSA-N 287.381 0.812 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)Cc2nncn2C)cc1 89637180 UVJHNDQTYIQCMP-UHFFFAOYSA-N 280.353 0.944 0 40 CCAB CC(C)(C)OC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 39325934 IQZPFZHOHGKLCT-SECBINFHSA-N 278.374 0.935 0 40 CCAB Cc1ccc(F)cc1NC(=O)C(=O)NC[C@H](C)O 42646098 FVNRMPNBLLKVHC-QMMMGPOBSA-N 254.261 0.570 0 40 CCAB Cn1c(Cl)nc2ccc(C(=O)NCCO)cc21 222537894 HVMATHDLVHWWMH-UHFFFAOYSA-N 253.689 0.949 0 40 CCAB Cn1cc2c(n1)[C@H](CNC(=O)N1CCCC1)OCC2 96092549 WFYZETMWVZYKNM-NSHDSACASA-N 264.329 0.839 0 40 CCAB O=C(O)CCCn1ccc(C(=O)N2CCOCC2)n1 96528689 DTSQEMVDCQXCGK-UHFFFAOYSA-N 267.285 0.220 0 40 CCAB COC[C@@H]1c2nnn(CC3CC3)c2CCN1C(=O)N(C)C 96060581 ZMPAKDIISGTKOV-GFCCVEGCSA-N 293.371 0.915 0 40 CCAB O=C(O)CN1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1 96080780 PQHOTQBJZUXOTB-AAEUAGOBSA-N 292.310 0.801 0 40 CCAB COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H]2S(C)(=O)=O)cc1 242649105 RURCMSYKQOWKGP-MXWKQRLJSA-N 270.306 0.906 0 40 CCAB O=C(O)C(C(=O)O)[C@]12O[C@H]3[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@@H]1[C@@H]5[C@@H]3[C@@H]12 245285117 VXJITYZPWSVVEG-CQIZLHTMSA-N 262.261 0.297 0 40 CCAB CO[C@H]1CSC2(C1)CN(C(=O)c1ccn(C)n1)C2 248087373 BMVBSNBGAUFWJI-SECBINFHSA-N 267.354 0.767 0 40 CCAB CCOc1ncccc1C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O 257306764 SVUGHLGTOLMAHZ-JHJVBQTASA-N 294.351 0.827 0 40 CCAB CNC(=O)[C@@]1(C)CN(C(=O)CC2(O)CCCCC2)CCO1 257333318 YBBKYRJSOVDXKD-CQSZACIVSA-N 298.383 0.435 0 40 CCAB Cn1ccnc1CN1CCOC[C@@H](Cc2cnccn2)C1 257307246 SXVNHLIBSWQJCS-ZDUSSCGKSA-N 287.367 0.901 0 40 CCAB CN(C)C[C@]1(O)CCCN(C(=O)C2CCNCC2)CC1 257337331 YSJOBSVAEWFORK-HNNXBMFYSA-N 283.416 0.291 0 40 CCAB O=C(c1cnco1)N1CCOC[C@H]1CCc1cnccn1 257257490 KPVRBTXACYJGJG-GFCCVEGCSA-N 288.307 0.938 0 40 CCAB COCCS(=O)(=O)N1CCC[C@H](c2nc(C)no2)C1 72230517 WYFSZVHHOWEBJI-JTQLQIEISA-N 289.357 0.534 0 40 CCAB COCCOc1ccccc1C(=O)NCCC(=O)N(C)C 53061481 GEEWBRSUTKPCTN-UHFFFAOYSA-N 294.351 0.920 0 40 CCAB CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCOC1 84240654 IXQNZTHHLRTDSF-VIFPVBQESA-N 258.318 0.806 0 40 CCAB NS(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12 394847 OTDVKOVLSPJORY-UHFFFAOYSA-N 267.262 0.891 0 40 CCAB in-vitro CC(C)(O)[C@H]1CCCN1C(=O)N[C@@H]1CCS(=O)(=O)C1 95996649 JSZGRRQOQWBJRI-NXEZZACHSA-N 290.385 0.118 0 40 CCAB COC(=O)CCN1CCN(Cc2csnn2)[C@H](C)C1 154745247 BNWYCCOALGXALF-SNVBAGLBSA-N 284.385 0.607 0 40 CCAB COCCOC[C@H](O)CN1CCN(c2ccccc2)CC1 19878555 SOZFPFXJULOGEF-MRXNPFEDSA-N 294.395 0.833 0 40 CCAB COCc1cn([C@@H]2CCN(C(=O)c3cscn3)C2)nn1 585149653 HEAVDHKXGXAEKQ-SNVBAGLBSA-N 293.352 0.968 0 40 CCAB CC(C)N(C)C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1 12422757 APCPEJUWAUTJNR-UHFFFAOYSA-N 295.364 0.779 0 40 CCAB CNC(=O)CN1CCC[C@@](O)(COc2ccc(F)cc2)C1 2037905627 SJIVQUQOOWRXLA-HNNXBMFYSA-N 296.342 0.777 0 40 CCAB CN(Cc1ccc2nsnc2c1)C[C@]1(O)CCNC1 77343321 ZZXCNLYPYKBUEU-ZDUSSCGKSA-N 278.381 0.848 0 40 CCAB O=C1CC[C@@H](CN2CCO[C@H](C(F)(F)F)C2)N1 649538179 CLEIEDBMQOGDEE-YUMQZZPRSA-N 252.236 0.528 0 40 CCAB Cn1ncc(Cl)c1-c1nc(-c2nonc2N)no1 970310 JNEFIQXNVVUKLD-UHFFFAOYSA-N 267.636 0.756 0 40 CCAB CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 12342489 JOGOWGBUBFDMHB-UHFFFAOYSA-N 287.319 0.597 0 40 CCAB O=C1[C@@H](n2ncsc2=O)CCN1CC(F)(F)F 97102580 KMHYXNZRHGYHAY-YFKPBYRVSA-N 267.232 0.641 0 40 CCAB COc1ccc(C(=O)N[C@H]2CCNC2)c(OC)c1 36286720 NNLUZAHNJQEBDF-VIFPVBQESA-N 250.298 0.796 0 40 CCAB NC[C@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1 50246878 BXGYIIFGYQODJK-LLVKDONJSA-N 272.345 0.936 0 40 CCAB O=C(Cn1ccccc1=O)NC[C@@H]1Cc2ccccc2O1 40509989 MIKCDRIBLKIIRA-ZDUSSCGKSA-N 284.315 0.968 0 40 CCAB C[C@H](O)CNS(=O)(=O)c1ccc(C(=O)O)cc1 32627694 XLQRMFVBYXXSRR-ZETCQYMHSA-N 259.283 0.044 0 40 CCAB in-vitro CN1CCN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)CC1 21351455 MGPUDQDRLZIOIV-GFCCVEGCSA-N 279.384 0.552 0 40 CCAB CCOC(=O)NCCC(=O)N[C@H](C)[C@@H]1CCCO1 42484046 GRRXUTWENZDAJT-ZJUUUORDSA-N 258.318 0.806 0 40 CCAB C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOCC1 41248149 QXFVIFXRZUJGBD-NSHDSACASA-N 294.326 0.732 0 40 CCAB C[C@@]1(c2ccc(S(C)(=O)=O)cc2)NC(=O)NC1=O 22174330 MRCYMBAGHCOXEX-NSHDSACASA-N 268.294 0.145 0 40 CCAB in-vitro CS(=O)(=O)c1ccccc1C(=O)NCCn1ccnc1 41816388 NDJVXAULUXOUTF-UHFFFAOYSA-N 293.348 0.717 0 40 CCAB O=S(=O)(c1cccc(-n2cnnn2)c1)N1CCCCC1 396009 OISZJZKTDXBZPM-UHFFFAOYSA-N 293.352 0.837 0 40 CCAB C[C@H](Cn1cccn1)NC(=O)Nc1nncs1 43128837 CIMNEIUNTWNELI-SSDOTTSWSA-N 252.303 0.945 0 40 CCAB CC(C)(C)C(=O)NCCCC(=O)N1CCOCC1 55473185 HQSGYHGMRSHQKT-UHFFFAOYSA-N 256.346 0.788 0 40 CCAB Cn1nc2c(cc1=O)CN(Cc1ccc(C(N)=O)cc1)CC2 72302434 KAUYBBVVESKCGM-UHFFFAOYSA-N 298.346 0.438 0 40 CCAB Cc1ccnn1[C@H](C)C(=O)Nc1cn(C)nc1C(N)=O 2778302 UFRQSEPVCUPFRD-MRVPVSSYSA-N 276.300 0.224 0 40 CCAB O=C(O)CC[C@@H](NC(=O)c1ccncc1)C(=O)O 3068358 SVPDDVKESFWHJZ-MRVPVSSYSA-N 252.226 0.129 0 40 CCAB CC(C)[C@@H](C(=O)N[C@@H](C)CN1CCN(C)CC1)N(C)C 106921926 SXLIRPWSEWWDHU-KBPBESRZSA-N 284.448 0.325 0 40 CCAB CC1=[N+](C)CCN1S(=O)(=O)c1ccc(F)cc1 1404039 NHPBFZBGACJZPG-UHFFFAOYSA-N 257.310 0.891 0 40 CCAB CCOc1cc(CNn2nnnc2N)ccc1OC 7541749 IMWYRGHKFHSQJP-UHFFFAOYSA-N 264.289 0.406 0 40 CCAB COC(=O)[C@@H]1CCC[C@H](NC(=O)C2=NN(C)C(=O)CC2)C1 95970911 AHVFGOWZPRUGAY-ZJUUUORDSA-N 295.339 0.443 0 40 CCAB C[C@H](CO)NC(=O)Nc1ccc(-n2nccn2)cc1 57613553 BRFOUPMWYGCRCB-SECBINFHSA-N 261.285 0.770 0 40 CCAB Cc1ccc([C@H](C)NC(=O)CCNS(C)(=O)=O)o1 44916143 IEBJFQPITARHJZ-VIFPVBQESA-N 274.342 0.705 0 40 CCAB CSC[C@@H]1CCCN1CCNS(C)(=O)=O 95970871 FIAVXQMCQAXLQL-VIFPVBQESA-N 252.405 0.363 0 40 CCAB C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1)c1ccc2c(c1)OCCO2 37029997 KCJKLJSHPBCVFV-DLOVCJGASA-N 292.335 0.358 0 40 CCAB C[C@@H]1CN(C(=O)c2ccc(N3CCOCC3)nc2)CCO1 29986672 MDAJGUQVPCWLLU-GFCCVEGCSA-N 291.351 0.779 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3C4C5[C@]16CC(C)(C)C[C@@]56[C@@H]2[C@@H]43 104291823 ORUGTCDEHZTCHZ-QWTMQQBFSA-N 285.347 0.756 0 40 CCAB Cc1ccnn1-c1ccc(C(=O)N(C)CC(N)=O)cc1 46979891 PYZUJAXQVBRLRH-UHFFFAOYSA-N 272.308 0.738 0 40 CCAB C[C@@H]1CCCC[C@@H]1OCCNC(=O)Cn1cnnn1 47006652 HLJHKWPFBBTKBY-MNOVXSKESA-N 267.333 0.385 0 40 CCAB COCn1cc(NC(=O)c2c(C(=O)O)cnn2C)cn1 12397490 ZHOAASNUAYEXBZ-UHFFFAOYSA-N 279.256 0.171 0 40 CCAB CC[C@H](C)N(CC(=O)O)C(=O)CN1C(=O)NC(C)(C)C1=O 37590623 ULFOIAJJFAGMRP-QMMMGPOBSA-N 299.327 0.029 0 40 CCAB C[C@H](Cc1ccco1)NC(=O)CN(C)S(C)(=O)=O 48262340 QVBBCUSHGWWBFJ-SECBINFHSA-N 274.342 0.218 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccccn4)C(=O)[C@H]13)O2 100833914 XSEHIJHACSPQOL-JUFZMCDQSA-N 286.287 0.448 0 40 CCAB CCNC(=O)Nc1ccc(N2CCNC(=O)C2)cc1 48324431 WMQGOJFMPWQZTP-UHFFFAOYSA-N 262.313 0.764 0 40 CCAB NC[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CCO1 63003867 UFKWKPVBNPMGIN-QMMMGPOBSA-N 274.242 0.904 0 40 CCAB O=C1[C@@H]2CSCN2C(=O)CN1Cc1cccs1 5245788 PQILWVRWUICIIZ-VIFPVBQESA-N 268.363 0.992 0 40 CCAB O=c1c2ccccc2cnn1[C@@H]1CCS(=O)(=O)C1 14111908 QTWHWKKCOOYPDP-SNVBAGLBSA-N 264.306 0.756 0 40 CCAB COC(=O)CNC(=O)CNC(=O)CCc1ccccc1 4591932 RTHLZHBKFTVKAD-UHFFFAOYSA-N 278.308 0.025 0 40 CCAB NC(=O)[C@H]1C[C@H](O)CN1c1ccc([N+](=O)[O-])cc1 5700059 LJIUVQXRTJGBRT-VHSXEESVSA-N 251.242 0.020 0 40 CCAB CCOC(=O)c1csc(-n2nc(C(=O)OC)cc2O)n1 5958474 VLBGURGKMQRWSP-UHFFFAOYSA-N 297.292 0.998 0 40 CCAB CNC(=O)NC(=O)[C@H](C)N(C)Cc1ccc2c(c1)OCO2 7640734 JFUQMBKWPNOMLS-VIFPVBQESA-N 293.323 0.691 0 40 CCAB CS(=O)(=O)CCCN1CCC[C@H]1Cn1cncn1 71875188 CUPGDLOHDVVUTA-NSHDSACASA-N 272.374 0.177 0 40 CCAB C[C@H](O)CN1CCN(C(=O)C[C@H](C)n2cccc2)CC1 70040413 KOCIGYCPAAIYRZ-KBPBESRZSA-N 279.384 0.964 0 40 CCAB CCN1CCO[C@@H](CNc2nccc(OC)n2)C1 69808406 XWBYAFHLOHDDMY-JTQLQIEISA-N 252.318 0.618 0 40 CCAB Cc1nc2cc(F)ccc2cc1C(=O)NCC(N)=O 97042238 XADIOSGNSKFOHJ-UHFFFAOYSA-N 261.256 0.897 0 40 CCAB CC(C)(CNC(=O)CNS(C)(=O)=O)c1ccccc1 49091564 UQGLYKUBYFQUTC-UHFFFAOYSA-N 284.381 0.630 0 40 CCAB O=C(O)[C@H]1COCCN1C(=O)Cc1noc2ccccc12 88374974 OFEQRVWKAKWLOL-LLVKDONJSA-N 290.275 0.682 0 40 CCAB COCc1nn(CC[S@](=O)c2ccccc2)c(=O)o1 95990901 AIXCRNYZFDTTSX-LJQANCHMSA-N 282.321 0.791 0 40 CCAB CCOc1cc(CNC(=O)[C@H]2CN(C)CCO2)ccn1 72301499 JJAZIZNEFAHCRK-GFCCVEGCSA-N 279.340 0.427 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCCc1ccc(Cl)cc1 408709544 DBUOSDBEQFBQCU-LBPRGKRZSA-N 298.770 0.886 0 40 CCAB C[C@H]1CCCCN1S(=O)(=O)N1CCCN(C)CC1 44910642 GPMPISDEWQZDCM-LBPRGKRZSA-N 275.418 0.743 0 40 CCAB COCCNC(=O)Nc1nnc(-c2ccn(C)n2)o1 38551321 CKEFJBZORFTEFP-UHFFFAOYSA-N 266.261 0.238 0 40 CCAB C[C@H]1CN([C@H](C)CNC(=O)c2cnccn2)C[C@@H](C)O1 32828421 QTAROHJKXNRUMR-UTUOFQBUSA-N 278.356 0.704 0 40 CCAB CC(=O)N(C[C@H]1CCCCN1C(=O)[C@H](C)N)C(C)C 79417711 IYXQMUMOSBHROM-WCQYABFASA-N 269.389 0.972 0 40 CCAB CCCCCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C 72226881 CYYLDMOJHRPZBQ-UHFFFAOYSA-N 279.344 0.596 0 40 CCAB NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)C1CCOCC1 72388663 UWNKJCQYDIXMLQ-NSHDSACASA-N 292.339 0.599 0 40 CCAB CC(C)S(=O)(=O)N1CCN(C(=O)c2cccnc2)CC1 72242619 UCLREADNOHKEGV-UHFFFAOYSA-N 297.380 0.578 0 40 CCAB O=C(CN1CCC[C@@H](c2ccn[nH]2)C1)N1CCOCC1 72369483 FIOPLYYBWCTFKW-GFCCVEGCSA-N 278.356 0.448 0 40 CCAB C[C@](O)(CNC(=O)c1nccnc1N)c1ccsc1 77638113 ANHBZUANGAYYME-LBPRGKRZSA-N 278.337 0.758 0 40 CCAB CCc1nnc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 48473781 PHZVLBLXZUUUSY-ZCFIWIBFSA-N 290.370 0.409 0 40 CCAB CS(=O)(=O)N(CC(N)=O)Cc1ccccc1Cl 224598004 YKFMLMUWIUGDNG-UHFFFAOYSA-N 276.745 0.587 0 40 CCAB C[C@@H]1OCC[C@@H]1S(=O)(=O)NCCc1ccco1 195574602 HNZRQTUCKDJAQI-ONGXEEELSA-N 259.327 0.919 0 40 CCAB CCOC(=O)c1cnn(C)c1NC(=O)c1cc(O)ncn1 225526178 USMHUXABMUXQAN-UHFFFAOYSA-N 291.267 0.345 0 40 CCAB Cc1cc(=O)oc2cc(NC(=O)[C@H](N)[C@H](C)O)ccc12 98044670 OIZVQDJSQAAKEU-ISVAXAHUSA-N 276.292 0.748 0 40 CCAB Cn1cc(N2C(=O)C[C@@H]3[C@H]2CCN3C(=O)c2ccc[nH]2)cn1 96246002 ZMVYMDCYUZKNKI-CHWSQXEVSA-N 299.334 0.768 0 40 CCAB O=c1c2n[nH]c(=O)n2ccn1Cc1cccc(F)c1 96530619 LHMDXSLELWBSKU-UHFFFAOYSA-N 260.228 0.372 0 40 CCAB CCC(CC)(NC(=O)c1ccnn1C)c1nnn[nH]1 95261861 OGBMJZIODOWNAO-UHFFFAOYSA-N 263.305 0.379 0 40 CCAB CCNC(=O)[C@@H](C)NS(=O)(=O)C[C@H](CC(C)C)OC 420652668 VKCBCXBAEZQVQJ-MNOVXSKESA-N 294.417 0.492 0 40 CCAB CCOC(=O)[C@H]1CN(C(=O)COC)Cc2ncn(CC)c21 96100435 DLYPTHAELQOLHS-JTQLQIEISA-N 295.339 0.538 0 40 CCAB COCCC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 257291392 QGTJOSWZTCGPFI-GHMZBOCLSA-N 292.326 0.326 0 40 CCAB CN(CCO)C(=O)c1cccnc1-c1cncn1C 257303365 SGWYQDMNSXOKMD-UHFFFAOYSA-N 260.297 0.546 0 40 CCAB Cc1nccc(CN2CCO[C@@H](c3nccnc3N)C2)n1 257206608 BEEAGXUBXYTRIT-GFCCVEGCSA-N 286.339 0.731 0 40 CCAB Cc1cc(C)c(CNC(=O)CCc2cnn(C)c2)c(=O)[nH]1 65519774 PZIXPWHIIFCNSP-UHFFFAOYSA-N 288.351 0.974 0 40 CCAB Cc1ccccc1CN1CC[C@H](CN)S1(=O)=O 260769241 KRFLYBHRPCRSBL-GFCCVEGCSA-N 254.355 0.858 0 40 CCAB CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@@H]21 575405007 GLPVBGYEUAITON-CKYFFXLPSA-N 264.329 0.058 0 40 CCAB Cc1cc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)c(C)n1C(C)C 585285850 SLMDDMSOACJLNT-MCIONIFRSA-N 296.367 0.536 0 40 CCAB NC(=O)CN1CCC(NC(=O)[C@@H]2CC=CCC2)CC1 44896781 KYMCKPYYBVSGIK-LLVKDONJSA-N 265.357 0.409 0 40 CCAB CN(c1ccncn1)C1CN(c2ccc3nncn3n2)C1 585592353 CIEMBJZKEXRDMJ-UHFFFAOYSA-N 282.311 0.239 0 40 CCAB O=S(=O)(C1CC1)N1CC[C@@H](Oc2cccnn2)C1 225419463 TUQXZZQUMIOLGO-SECBINFHSA-N 269.326 0.422 0 40 CCAB NC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1 19624512 RSIYZWKDWMGXOV-UHFFFAOYSA-N 257.296 0.268 0 40 CCAB COC(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCC3)C[C@@]23C=C[C@H]1O3 169299287 XLKNNCVAHJBTJB-ZAZJYDDPSA-N 277.320 0.884 0 40 CCAB CO[C@@H](CCSC)CNC(=O)c1cccn(C)c1=O 1888843394 ILEWETARABXPFL-JTQLQIEISA-N 284.381 0.883 0 40 CCAB NC(=O)c1ccc(NC(=O)c2nccnc2N)cc1 21222507 KDIQZUICACRYSF-UHFFFAOYSA-N 257.253 0.410 0 40 CCAB Nc1nc(SCC(=O)NC(=O)c2ccccc2)n[nH]1 5731376 QYLHMSQYEVTJRU-UHFFFAOYSA-N 277.309 0.436 0 40 CCAB CS(=O)(=O)N1CCN(Cc2cn3ccccc3n2)CC1 14217529 GWXSOVJBDCWRTB-UHFFFAOYSA-N 294.380 0.412 0 40 CCAB CN(C)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 33026262 QZRZUEGFIFWEBP-NXEZZACHSA-N 252.314 0.640 0 40 CCAB CN1CCO[C@H]2CCN(C(=O)C3(F)CCC3)C[C@@H]21 1565544504 IVJPUEQQTGLWHP-QWRGUYRKSA-N 256.321 0.810 0 40 CCAB COC(=O)c1cnc(NC(=O)CN(C)C(C)=O)s1 31893767 NKURSFNBIQEHGI-UHFFFAOYSA-N 271.298 0.347 0 40 CCAB CN1CCc2c(sc3c2c(NN)nc2nnnn23)C1 20504061 LOJUOVFKNNDQMN-UHFFFAOYSA-N 276.329 0.008 0 40 CCAB CCOC(=O)CN1C(=O)[C@](O)(CC(C)=O)c2ccccc21 207011 PZJOUXGFROWATL-HNNXBMFYSA-N 291.303 0.763 0 40 CCAB CC(C)CNC(=O)NC(=O)[C@@H](C)N1C[C@H](C)O[C@H](C)C1 32888184 PICKHWGLRHPYOW-GRYCIOLGSA-N 285.388 0.966 0 40 CCAB c1ccc(CN2CCNCCNCCNCC2)cc1 22872619 FURLCQRFFWBENR-UHFFFAOYSA-N 262.401 0.271 0 40 CCAB COCCN(C)CCCNC(=O)c1cc(C2CC2)[nH]n1 42774296 HYRPNPBWSZUXFC-UHFFFAOYSA-N 280.372 0.985 0 40 CCAB COc1ccc(S(=O)(=O)N(C)[C@@H]2CCNC2)cc1F 71310311 PETMGKKXXJQSTB-SECBINFHSA-N 288.344 0.817 0 40 CCAB COc1ccc([C@@]2(C(OC)OC)NC(=O)NC2=O)cc1 1690528 SAVVEBXYOJLCSV-CYBMUJFWSA-N 280.280 0.349 0 40 CCAB COC(=O)[C@H](C)CNS(=O)(=O)N1CCC[C@@H](C)C1 79112597 WVPNNCKHYYEEIT-NXEZZACHSA-N 278.374 0.362 0 40 CCAB Cc1cccc(NC(=O)C[C@@H](NC[C@@H](C)O)C(=O)O)c1 4279951 OPGJMWUIEGIQJZ-ZYHUDNBSSA-N 280.324 0.747 0 40 CCAB Cc1cc([C@H]2CCCN2CC(=O)N2CCNC2=O)no1 27885210 ILSQQESZYFULML-LLVKDONJSA-N 278.312 0.672 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(C(C)C)n1C 58370290 DRTQJRGFIONZON-SSDOTTSWSA-N 285.373 0.875 0 40 CCAB COCCCNC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 36644323 RLGAJVPBSCSKNV-BXKDBHETSA-N 272.370 0.593 0 40 CCAB CS(=O)(=O)N1CCC[C@@]2(C[C@@H](n3cnnc3)CO2)C1 107787796 SNWPKEJDJGYXBE-GHMZBOCLSA-N 286.357 0.034 0 40 CCAB CC(C)(C)C(=O)NCC(=O)N1CCCC[C@H]1CCO 37862088 YIMPXUYSGKNXFS-NSHDSACASA-N 270.373 0.912 0 40 CCAB C[C@H](NC(=O)CN(C)S(C)(=O)=O)c1ccncc1 46041948 PRCJNJGLNXRYHH-VIFPVBQESA-N 271.342 0.150 0 40 CCAB CC(=O)N1CCC(C(=O)N[C@H](C)[C@@H]2CCCO2)CC1 13322247 XLKNVMXUNXWSMY-MFKMUULPSA-N 268.357 0.929 0 40 CCAB Cc1noc(C)c1CNS(=O)(=O)c1cn[nH]c1C 65575544 HZVSUWZMYJBUGY-UHFFFAOYSA-N 270.314 0.801 0 40 CCAB NS(=O)(=O)Cc1ccc(CNC(=O)N2CCCC2)cc1 65578134 GBELLSZARZNFSL-UHFFFAOYSA-N 297.380 0.781 0 40 CCAB c1ccc(CN2CCN(Cc3nnnn3C3CC3)CC2)nc1 96305411 ADFDYTCKDIYDTG-UHFFFAOYSA-N 299.382 0.721 0 40 CCAB Cn1c(CNC(=O)c2cccs2)cc(=O)n(C)c1=O 6661667 STWMDRWLTKGKJF-UHFFFAOYSA-N 279.321 0.076 0 40 CCAB NCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21 15775312 XQVNZDVHSHNILB-UHFFFAOYSA-N 295.368 0.175 0 40 CCAB CC(C)(C)OC(=O)N1C[C@]2(F)CNC(=O)[C@]2(F)C1 91303790 QBQGNFQKFWHAPR-GHMZBOCLSA-N 262.256 0.784 0 40 CCAB in-vitro Nc1nc(N)nc(COC(=O)Cc2ccsc2)n1 8292995 XGMLIPODCANTTO-UHFFFAOYSA-N 265.298 0.383 0 40 CCAB COC(=O)CCCNC(=O)[C@@H]1CCCN1C1CCOCC1 83884741 CQNNIBUIANNFDD-ZDUSSCGKSA-N 298.383 0.699 0 40 CCAB CNC(=O)[C@H]1CCCN1Cc1nnnn1-c1ccccc1 69568874 PQOLHYVTEZPHAF-GFCCVEGCSA-N 286.339 0.373 0 40 CCAB C[C@H](SCCS(C)(=O)=O)C(=O)N1CCCC1 69701305 CWRCWDRXXKYJMO-VIFPVBQESA-N 265.400 0.775 0 40 CCAB Cc1sc2nc(CCC(=O)O)n(N)c(=O)c2c1C 9880419 XKUWVHVRHVXKCM-UHFFFAOYSA-N 267.310 0.806 0 40 CCAB c1cc(CCN2CCO[C@@H](Cn3cncn3)C2)ccn1 72267552 UACBNUWVVFWQEL-CQSZACIVSA-N 273.340 0.617 0 40 CCAB Cc1noc(C)c1CNC(=O)[C@H]1CC(=O)N(C2CC2)C1 95955202 FFLLQBTZIXGHOO-JTQLQIEISA-N 277.324 0.919 0 40 CCAB CCc1nnc(CN2CCCC[C@@]2(C)C(N)=O)o1 97374712 POHYFRXBYACPTM-LBPRGKRZSA-N 252.318 0.862 0 40 CCAB Cc1ccccc1S(=O)(=O)N1CCN(C2CC2)C(=O)C1 74812672 FDQZSCQPENWYSV-UHFFFAOYSA-N 294.376 0.990 0 40 CCAB CCc1ccc(S(=O)(=O)NC[C@@](C)(O)COC)s1 70644072 NHMIBALGXBGQRZ-LLVKDONJSA-N 293.410 0.986 0 40 CCAB CC(=O)NCC(=O)NCc1cccc(C(=O)O)c1 37716494 MWUDWIITTBLUFH-UHFFFAOYSA-N 250.254 0.137 0 40 CCAB COC(=O)c1cc(S(N)(=O)=O)c(F)cc1F 36666969 AYMWEEBATUNNOZ-UHFFFAOYSA-N 251.210 0.399 0 40 CCAB C[C@@H]1CN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C[C@@H](C)O1 32648517 WLNUANZABUQEGJ-MXWKQRLJSA-N 290.385 0.046 0 40 CCAB COc1ccccc1CC(=O)N1CCO[C@@](C)(C(N)=O)C1 72379548 VAIVHPXBEFCOGU-OAHLLOKOSA-N 292.335 0.341 0 40 CCAB CNC(=O)c1ccccc1SCc1nnnn1C 226852730 FGTZNHGXRUAOSW-UHFFFAOYSA-N 263.326 0.862 0 40 CCAB CC(C)OCCCn1c(CO)cnc1S(C)(=O)=O 47219279 KTYFRZBWHKJBAA-UHFFFAOYSA-N 276.358 0.594 0 40 CCAB O=C(NC1CC1)[C@@H]1CSCN1C(=O)C1CCC1 89598016 SZNQUAXRKNDHDN-JTQLQIEISA-N 254.355 0.967 0 40 CCAB CC[C@H](NC(=O)C=C(C)C)C(=O)N1CCOCC1 84222233 FQCNPVFLVABIFA-NSHDSACASA-N 254.330 0.706 0 40 CCAB O=C(c1ncccn1)N1CC[C@@H](Oc2cccnn2)C1 225416992 OSHNYPAUHKZVPQ-SNVBAGLBSA-N 271.280 0.560 0 40 CCAB O=C(COc1ccc(F)cc1)NC[C@@]1(O)CCOC1 178899651 PWAORNBXPBPFMO-ZDUSSCGKSA-N 269.272 0.472 0 40 CCAB COc1cc(N2CCc3ccc(=O)[nH]c3CC2)ncn1 96067719 LIXKPEXOUKYFCR-UHFFFAOYSA-N 272.308 0.779 0 40 CCAB COc1ccccc1C1=N[C@]2(CCNC2)N(C)C1=O 96516459 AJBUAIFWLAFWQP-CQSZACIVSA-N 259.309 0.646 0 40 CCAB Cc1ncc(CN(C)C)c([C@H]2CCCN2C(=O)CN)n1 257212330 CCWGFBRLJYEHSZ-GFCCVEGCSA-N 277.372 0.469 0 40 CCAB CO[C@@H]1CC[C@@H](NC(=O)CCc2cccnc2)[C@H]1O 257278358 OBYAZLXFSVQTLE-YRGRVCCFSA-N 264.325 0.669 0 40 CCAB CC(=O)N1CCN(CCC(N)=O)[C@H](c2ccccc2)C1 257219003 DFFRIMHRZVUTFF-AWEZNQCLSA-N 275.352 0.767 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2cc(F)cc(F)c2)C[C@H]1O 257229572 FYPJRXNMWCIWBS-VXGBXAGGSA-N 270.279 0.712 0 40 CCAB CNC(=O)C[C@H]1CN(Cc2cnn(C)c2)Cc2ccnn21 585112448 PVXNVFWFCDEBFH-ZDUSSCGKSA-N 288.355 0.310 0 40 CCAB CC(C)n1ncc(N)c1C(=O)NCCCN(C)C 685936116 FXMUUAGGPCQCRQ-UHFFFAOYSA-N 253.350 0.728 0 40 CCAB C[C@@H](Cn1cccn1)NCc1cccc(OCC(N)=O)c1 69419313 KLACEHRZEBXJJQ-LBPRGKRZSA-N 288.351 0.926 0 40 CCAB CCN(C(=O)CCNS(C)(=O)=O)c1ccccc1 49090695 CWTLKJNAUAHGTN-UHFFFAOYSA-N 270.354 0.979 0 40 CCAB CN1N=C(C(=O)N2CCC[C@@H](CCC(=O)O)C2)CCC1=O 49842107 WILPGOCWDIVALL-JTQLQIEISA-N 295.339 0.698 0 40 CCAB Cc1nnsc1C(=O)N1CC(OC[C@@H]2CCOC2)C1 1565522578 UVFUBZMVTYSVLA-SECBINFHSA-N 283.353 0.724 0 40 CCAB COc1c(CNCCS(C)(=O)=O)c(C(C)C)nn1C 58416409 MQJILHFXODQASN-UHFFFAOYSA-N 289.401 0.686 0 40 CCAB O=C(NCC[C@H](O)c1ccco1)C(=O)NC[C@@H]1CCCO1 77112546 NRHHKTLPSNZSAP-QWRGUYRKSA-N 296.323 0.115 0 40 CCAB OC[C@@H]1CCCN1c1cc(NC[C@@H]2COCCO2)ncn1 84338694 JXXLCXXXKCCPOO-NWDGAFQWSA-N 294.355 0.265 0 40 CCAB CN(C)S(=O)(=O)N1CCNC[C@H]1c1ccccc1 62665073 UOPQLLMPEDGYRV-LBPRGKRZSA-N 269.370 0.439 0 40 CCAB CC1(C)O[C@@H]2O[C@@H](CO)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1 88367718 POORJMIIHXHXAV-MBXMOIHESA-N 260.286 0.375 0 40 CCAB CC(F)(F)C1CCN(S(=O)(=O)N2CCOCC2)CC1 244986290 JOGJXXDKUYUDAY-UHFFFAOYSA-N 298.355 0.931 0 40 CCAB CCOC(=O)C[C@@]1(c2ccccc2)NC(=O)NC1=O 5716983 MOOYUXURIHQXOJ-ZDUSSCGKSA-N 262.265 0.675 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@](C)(C(=O)NC)C2)n1 19745933 HXDYPNLGUVGDON-AWEZNQCLSA-N 278.356 0.891 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)NN1CCOCC1 102590119 FZGXONSIECFBAS-YFKTTZPYSA-N 280.324 0.263 0 40 CCAB CCC(CC)NC(=O)[C@@H]1C[C@]2(CNCCO2)CO1 2056225523 PJDRZOLJVWDKSU-AAEUAGOBSA-N 256.346 0.439 0 40 CCAB Cc1noc(C)c1CN1C[C@]2(CNCCOC2)CC1=O 2056226431 RIUGUDSNMYEREC-CQSZACIVSA-N 279.340 0.630 0 40 CCAB CCOC(=O)CNC(=O)c1cccnc1O[C@H]1CCOC1 252480093 BUUWNSKONSXWFC-JTQLQIEISA-N 294.307 0.542 0 40 CCAB C[C@@H]1C[C@@H]2CCN(C(=O)Cn3ccccc3=O)C[C@H]2O1 1565545330 ZOSZQNREHAPULG-FRRDWIJNSA-N 276.336 0.874 0 40 CCAB CCOc1ccc(-c2ccc(=O)n(CC(N)=O)n2)cc1 5389036 GVSVDVQGNGWHHC-UHFFFAOYSA-N 273.292 0.794 0 40 CCAB COCC(=O)N1CC[C@H]2C[C@@H](C(=O)NC3CCC3)O[C@H]2C1 2055725646 UQRIHLYQWFVCFU-DRZSPHRISA-N 296.367 0.308 0 40 CCAB CO[C@@H](CNC(=O)C(=O)Nc1ccon1)c1ccco1 206866586 LICCPYDOQNYLQX-VIFPVBQESA-N 279.252 0.710 0 40 CCAB O=C(NC[C@]1(OCCO)CCOC1)c1cccc(F)c1 617717485 ISEFJJFOHLMDGP-CQSZACIVSA-N 283.299 0.724 0 40 CCAB CCN(CC)S(=O)(=O)N1CCC(C(=O)O)CC1 20255131 TVMBUIMUGCKWJJ-UHFFFAOYSA-N 264.347 0.370 0 40 CCAB C[C@@H](C(=O)O)N1CCN(CC(=O)N2CCCCC2)CC1 50877963 QTJNEHINQVJSPI-LBPRGKRZSA-N 283.372 0.090 0 40 CCAB O[C@H]1CCCN(Cc2nnnn2-c2ccccc2)C1 40466093 CKZDUVNLTCYTDM-LBPRGKRZSA-N 259.313 0.619 0 40 CCAB CCNc1nc(NCOC)nc(Oc2ccc(O)nn2)n1 20744622 TYJIOEGHQVTENT-UHFFFAOYSA-N 293.287 0.607 0 40 CCAB C[C@H]1CCCN(C(=O)CN2CCC(C(N)=O)CC2)C1 32758177 IVTTVSUVBAMREX-NSHDSACASA-N 267.373 0.442 0 40 CCAB C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CCN(C)C(=O)C1 42369098 UTMQJOQRKABQFV-WDEREUQCSA-N 264.329 0.256 0 40 CCAB COC(=O)CN(CC(=O)OC)Cc1ccccc1 47613475 ZPCOPXNNYUZJAX-UHFFFAOYSA-N 251.282 0.835 0 40 CCAB Cc1c(N)cc(C(=O)N2CCC[C@H]2C(N)=O)cc1F 37641505 UNBAEDKFWYYOPA-NSHDSACASA-N 265.288 0.806 0 40 CCAB CNC(=O)NC(=O)[C@@H](C)N1CCc2ccccc2C1 34800094 MROMMWUHSJLALI-SNVBAGLBSA-N 261.325 0.889 0 40 CCAB CN1CC[C@@H](C(=O)NC[C@H]2CCCOC2)CC1=O 55924338 ODGLYVFCABSQBL-GHMZBOCLSA-N 254.330 0.398 0 40 CCAB CCCCNC(=O)C(=O)NC[C@@H]1CCCN1CC 6648003 LLUYRGUZERHELZ-NSHDSACASA-N 255.362 0.503 0 40 CCAB CCOc1cccc(/C=N/NC(N)=S)c1OCC(=O)O 6965007 ZSJXMXYCSLKBTM-MKMNVTDBSA-N 297.336 0.716 0 40 CCAB CC(C)CN1CCN(C(=O)c2ccn(C)c(=O)c2)CC1 44601997 NWVNHYYXZJCIMX-UHFFFAOYSA-N 277.368 0.799 0 40 CCAB Cn1nnnc1SCC(=O)Nc1ccc(C(N)=O)cc1 3235760 GAQVFONBBIPFML-UHFFFAOYSA-N 292.324 0.040 0 40 CCAB O=C(NCCOc1ccc2c(c1)OCO2)N1CCOCC1 44972036 SHXQDCSFHBCTKE-UHFFFAOYSA-N 294.307 0.836 0 40 CCAB CC[C@H]1CN(Cc2nccn2C)CCN1C[C@@H](C)O 75129453 KROZNHSGVHKGSN-OLZOCXBDSA-N 266.389 0.697 0 40 CCAB Cn1c(=O)[nH]cc(C(=O)NCc2cc3ccccc3[nH]2)c1=O 75107582 ZRVPCBQIFRXJMS-UHFFFAOYSA-N 298.302 0.485 0 40 CCAB O=C1NCCCC[C@H]1Sc1nnnn1C1CC1 11479483 LECKEXJAGLZLOU-MRVPVSSYSA-N 253.331 0.769 0 40 CCAB CNC(=O)NCCn1c(C)nc2cc(C(=O)O)ccc21 45796147 YKBZNZUAVXZYNP-UHFFFAOYSA-N 276.296 0.972 0 40 CCAB Nc1nccnc1C(=O)N[C@H]1COc2ccccc21 60471880 GQRCIMZPVSSRLF-VIFPVBQESA-N 256.265 0.922 0 40 CCAB COCCc1noc(CN(C)c2nccc(C)n2)n1 95412288 IIIKJBAFEWRCKJ-UHFFFAOYSA-N 263.301 0.993 0 40 CCAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3C4C5[C@]6(CC(C)(C)C[C@]516)[C@@H]2[C@@H]43 104291827 ORUGTCDEHZTCHZ-LIVRGCKVSA-N 285.347 0.756 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCCNCC1 37463920 YETDOEHJVWBFSX-UHFFFAOYSA-N 272.374 0.021 0 40 CCAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 104185678 GPNREHKZGHJKRZ-WLRJLXCNSA-N 267.281 0.258 0 40 CCAB C[C@H]1c2cccn2CCN1CCCNS(C)(=O)=O 49067054 DZBSXCHEVPNMKD-NSHDSACASA-N 271.386 0.804 0 40 CCAB CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1 4723985 VETGZWPMYSWZTP-SECBINFHSA-N 286.353 0.498 0 40 CCAB CC[C@@H](C(=O)O)N1CCN(C2CCCCC2)C(=O)C1=O 15775028 HYYOLHPPDRFGFG-NSHDSACASA-N 282.340 0.853 0 40 CCAB CS(=O)(=O)CCCNC(=O)[C@H]1COc2ccccc2C1 71941874 XRNJELAHQZXYTJ-GFCCVEGCSA-N 297.376 0.789 0 40 CCAB C[C@H]1CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C[C@H](C)O1 16039466 WDJUNOJXIAAGMD-YUMQZZPRSA-N 298.368 0.080 0 40 CCAB CCOC(=O)C(=O)c1nnc2c(Cl)nccn12 68575946 YSNFTNCVUOBEBA-UHFFFAOYSA-N 254.633 0.524 0 40 CCAB in-vitro COc1ccccc1-n1nnnc1SCCOCCO 69623641 FOQQIOFTCXNYQB-UHFFFAOYSA-N 296.352 0.772 0 40 CCAB CCS(=O)(=O)CCN1CCC[C@@H]1c1noc(C)n1 76017213 NKFCSPUVBCCOAP-SNVBAGLBSA-N 273.358 0.950 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(CN)C(=O)O 218012228 FNZBPKREVZGARW-HOSYDEDBSA-N 269.322 0.227 0 40 CCAB CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C(N)=O 72350933 WNHBNUNGPISMKO-ZDUSSCGKSA-N 279.315 0.344 0 40 CCAB O=C(N[C@@H]1CCNC1)c1cnc(-c2ncccn2)s1 126071433 UYRJEBMHPWQKIU-MRVPVSSYSA-N 275.337 0.692 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)C(=O)O 218578797 DIXPNMYYHODTFO-JBLDHEPKSA-N 287.312 0.366 0 40 CCAB Cn1ncc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C(N)=O 36610922 NNIHJACKCJSWAY-JGVFFNPUSA-N 292.295 0.125 0 40 CCAB COc1cc2c(=O)oc(=O)[nH]c2c(OC)c1OC 34462677 DFPZGGMZKHEJFN-UHFFFAOYSA-N 253.210 0.507 0 40 CCAB CC(=O)N1CCC[C@@H]1c1nnc2n1CCN(C)CC2 72372754 XHEBCXYADSWYRY-LLVKDONJSA-N 263.345 0.449 0 40 CCAB CCN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)CN)C1 79409125 GKMFBVJWYFWLJS-JTQLQIEISA-N 271.361 0.803 0 40 CCAB Cn1nccc1S(=O)(=O)NCC[C@@H]1CCOC1 329640857 XIHGPZJOFCVGBO-SECBINFHSA-N 259.331 0.125 0 40 CCAB CC(C)Cn1c(=O)[nH]c(C(=O)O)c(CN2CCCC2)c1=O 222653169 ZLRXQSDGCSYKTQ-UHFFFAOYSA-N 295.339 0.487 0 40 CCAB C[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H]2CCC[C@@H]2C1 96462243 WXTVZVKQSYHHBV-OPRDCNLKSA-N 260.359 0.183 0 40 CCAB O=C1COC2(CCN(Cc3nccs3)CC2)CN1 96070197 QLZBGFAQYBDXQW-UHFFFAOYSA-N 267.354 0.624 0 40 CCAB CC(=O)N1CC[C@@]2(COCc3cnc(N(C)C)nc32)C1 96244025 ULNKEUFYIQJRGA-AWEZNQCLSA-N 276.340 0.563 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@H]1C(N)=S 242687449 UGJGBLMEADAZDF-MXWKQRLJSA-N 299.373 0.828 0 40 CCAB NCCc1nc(NC2CC2)ncc1C(=O)N1CCCC1 257239458 HPICQPVHLDRTRJ-UHFFFAOYSA-N 275.356 0.788 0 40 CCAB Cn1nccc1C(=O)N1CCOC[C@H]1c1ccn[nH]1 257237094 HFDWBUPUHYVSHX-NSHDSACASA-N 261.285 0.357 0 40 CCAB C[C@@H](O)[C@H](NOCc1ccccc1)C(=O)N=C=O 299803677 OUVCFHVGWCGNQT-KOLCDFICSA-N 250.254 0.320 0 40 CCAB CC(C)[C@@H](NC(=O)c1cccc(C(N)=O)c1)C(=O)O 37650605 NDKISCPUZSVOIN-SNVBAGLBSA-N 264.281 0.625 0 40 CCAB CCOc1cccc2c1OCC(C(=O)N(C)CC(N)=O)=C2 60565216 YBPAGFLAAYHKTQ-UHFFFAOYSA-N 290.319 0.805 0 40 CCAB CN1C[C@@H](NC(=O)c2c(F)cccc2F)CC1=O 75158368 BBMJZORWXOFUID-ZETCQYMHSA-N 254.236 0.925 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(c4cccnc4)C(=O)[C@@H]13)O2 100018595 OBRIIHPXQLEJSC-KZWBYHQPSA-N 272.260 0.453 0 40 CCAB CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O 1534685526 KDAHZWKHYACWHQ-TVYUQYBPSA-N 276.336 0.964 0 40 CCAB Cn1nccc1C(=O)N1CC(C(=O)NCC2CC2)C1 19747485 MEPNAJDWFWWJCM-UHFFFAOYSA-N 262.313 0.018 0 40 CCAB Cn1ccnc1N1CCN(C(=O)c2ccccn2)CC1 265762743 MGDLNEYUSULVLC-UHFFFAOYSA-N 271.324 0.778 0 40 CCAB Cc1cc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)ncn1 1889098727 YPHGEECFEQHCRZ-LLVKDONJSA-N 296.396 0.836 0 40 CCAB CC(C)OC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101262844 RPEJTYOCSHRQLA-FSZOTQKASA-N 263.293 0.745 0 40 CCAB Nn1cnnc1SCC(=O)Nc1ccccc1F 415229 FTNYLGRPNLFHML-UHFFFAOYSA-N 267.289 0.862 0 40 CCAB Cn1cnc(C(=O)N2CCn3c(-c4ccco4)cnc3C2)n1 2055781513 LQYXYBZUESDFJN-UHFFFAOYSA-N 298.306 0.928 0 40 CCAB C[C@H](C(=O)NC[C@@H]1CCCO1)n1nc2c(cc1=O)CCC2 585150199 GHHLVILERACDBS-PWSUYJOCSA-N 291.351 0.588 0 40 CCAB O=C(c1cncc(F)c1)N1CC[C@H](N2CCOC2=O)C1 618256002 BRUVVLMLLZHODW-NSHDSACASA-N 279.271 0.887 0 40 CCAB N[C@](CCP(=O)(O)O)(Cc1ccccc1)C(=O)O 20112462 ISDPXZKXSZVIEF-LLVKDONJSA-N 273.225 0.579 0 40 CCAB biogenic Cc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CC1 40432076 GGLHKPQQABQVLK-UHFFFAOYSA-N 268.338 0.782 0 40 CCAB CC(C)Oc1ncccc1CNC(=O)c1ccc(=O)[nH]n1 40541062 YCDHJSAPVTYEKK-UHFFFAOYSA-N 288.307 0.882 0 40 CCAB COC(=O)CC[C@@]1(C)SC(NC(C)=O)=NN1C(C)=O 183467 ZIKCPSVLVFCBLP-LLVKDONJSA-N 287.341 0.658 0 40 CCAB O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCCC1 479367 ZKTPJKZATUUCSI-UHFFFAOYSA-N 286.328 0.726 0 40 CCAB O=C1NCCCC[C@H]1NC(=O)[C@H]1COc2ccccc2O1 42478170 WJGTZQREUKBYDV-ZWNOBZJWSA-N 290.319 0.611 0 40 CCAB COCCN1C(=O)C[C@H](Nc2ccc3c(c2)OCO3)C1=O 54360105 AKWSHIXPTNMXQY-JTQLQIEISA-N 292.291 0.601 0 40 CCAB O=C1CC[C@H](C(=O)NCc2ccc3c(c2)OCCO3)CN1 47718641 UYJBBOXMTQUEPT-NSHDSACASA-N 290.319 0.600 0 40 CCAB CCNC(=O)CN(C1CCCCC1)S(C)(=O)=O 2179531 PDCTYJPHWRILEZ-UHFFFAOYSA-N 262.375 0.717 0 40 CCAB CC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4497531 HPVYSHFQXPMGCU-SNVBAGLBSA-N 276.292 0.699 0 40 CCAB COCCNC(=O)COC(=O)C1=Cc2ccccc2OC1 4982265 VPWGOMVEABRDQJ-UHFFFAOYSA-N 291.303 0.768 0 40 CCAB O=C(O)Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1 26423576 LRSJRZKDUKUHTA-UHFFFAOYSA-N 279.277 0.711 0 40 CCAB COCCN1Cc2nc3cc(N)ccc3n2CC1=O 35327451 ZQUOYZIUJRVRJM-UHFFFAOYSA-N 260.297 0.607 0 40 CCAB CN1CC(=O)N(C[C@@H](O)c2cc(F)ccc2F)C1=O 58407090 SHKMROWDTSXZPL-SNVBAGLBSA-N 270.235 0.892 0 40 CCAB O=C(OCC(=O)N1CCNC1=O)c1ccsc1 25118955 HTGHPNOQNUTKCD-UHFFFAOYSA-N 254.267 0.457 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CCO1 96006313 VPRBUUZBNYWINM-CYBMUJFWSA-N 287.319 0.755 0 40 CCAB COCC(=O)N[C@H](C(=O)/N=c1/sccn1C)C(C)C 102734225 PLNCJJWBVMWDTM-OKQWNRDOSA-N 285.369 0.301 0 40 CCAB Cc1ccoc1C(=O)NC1CCN(CC(N)=O)CC1 46737214 VEXGFKHXXLQPKX-UHFFFAOYSA-N 265.313 0.268 0 40 CCAB CCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 12404549 NDFHHBIZCGCWAK-VWMGYNLJSA-N 251.282 0.653 0 40 CCAB CCCn1c(=O)c2c(nc3[nH]c(C)c(C)n32)n(C)c1=O 10104354 KGULFYDUXGLAQR-UHFFFAOYSA-N 275.312 0.703 0 40 CCAB COc1ncnc2c1CN([C@@H](C)C(=O)NC1CC1)CC2 65593294 ZJNNHLSBWIFFPS-VIFPVBQESA-N 276.340 0.510 0 40 CCAB O=C(CNCCn1cccn1)N1CCO[C@@H]2CCCC[C@H]21 71879178 YZHLGKKAEKAZNX-ZIAGYGMSSA-N 292.383 0.643 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2nonc2N)CC1 21455815 GAJWSQBEYITKEL-UHFFFAOYSA-N 268.273 0.067 0 40 CCAB CN(CC(=O)NC(C)(C)C)[C@H]1CCC[C@@H]1S(C)(=O)=O 84093866 RSIPZIJBQVHTSA-QWRGUYRKSA-N 290.429 0.799 0 40 CCAB CC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCN(C)C(=O)C2)C1 95956225 RAJBFCMUJISCME-QWHCGFSZSA-N 295.383 0.230 0 40 CCAB CN1CCN(c2nnc(Cc3ccccc3)c(O)n2)CC1 17044669 FQWMCEIDLQQAIC-UHFFFAOYSA-N 285.351 0.920 0 40 CCAB C[C@H](Cn1cccn1)NCc1cccc(OCC(N)=O)c1 69419315 KLACEHRZEBXJJQ-GFCCVEGCSA-N 288.351 0.926 0 40 CCAB NC(=O)[C@@H]1COCCN1C(=O)c1ccc2ncccc2c1 91780755 XRPHONWRBIIFQN-ZDUSSCGKSA-N 285.303 0.561 0 40 CCAB c1ccc(-c2noc(CN[C@H]3CCc4ncnn4C3)n2)nc1 69664909 LWIGEGNYPGACRF-JTQLQIEISA-N 297.322 0.828 0 40 CCAB CCc1nc(CN2CCC[C@@H](N[C@@H]3CCOC3=O)C2)no1 69699852 QHCAUIFSOPLMNG-GHMZBOCLSA-N 294.355 0.502 0 40 CCAB COC(=O)C1=NO[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 18037619 KBVIPRCJINMKIJ-WCBMZHEXSA-N 274.232 0.104 0 40 CCAB CN1CCO[C@H](CNCc2nc(-c3cccnc3)no2)C1 69899262 INUANFMUPKWQNN-GFCCVEGCSA-N 289.339 0.552 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)CC[C@@H]2CCCO2)CC1 69951562 WGXOZHYJGOWNBO-KGLIPLIRSA-N 284.400 0.861 0 40 CCAB Cc1cscc1C(=O)N1CCN(C(=O)[C@H](C)O)CC1 95980255 HFUWHUCVLFSDIM-JTQLQIEISA-N 282.365 0.722 0 40 CCAB CC[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cnn(C)c1 72300180 QUMARUPNGVWXME-NWDGAFQWSA-N 298.412 0.667 0 40 CCAB C[C@H](NC(=O)c1cn(C2CCNCC2)nn1)[C@@H]1CCCO1 71215411 JIIODNTUWJZWJO-GWCFXTLKSA-N 293.371 0.500 0 40 CCAB C[C@@H](O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1 75602918 VKLKMFLLWYGNDM-GFCCVEGCSA-N 292.383 0.286 0 40 CCAB CCCCN(C)S(=O)(=O)N[C@H]1CN(CC)C[C@@H]1C 76058571 YSHUOSFXQQEVMO-RYUDHWBXSA-N 277.434 0.893 0 40 CCAB CC(=O)Nc1nc(COC(=O)c2nccnc2N)cs1 21304356 WYVFZRZHVRCDNR-UHFFFAOYSA-N 293.308 0.831 0 40 CCAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 218248430 VKAOSVPKJPLVCJ-RYUDHWBXSA-N 268.382 0.409 0 40 CCAB c1cnc2c(c1)CN(Cc1cc3n(n1)CCNC3)CC2 72143708 OOAQTZANEJCMSB-UHFFFAOYSA-N 269.352 0.940 0 40 CCAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C1(CO)CO 218354206 ZZFZFVLYVJDSGY-MNOVXSKESA-N 290.768 0.821 0 40 CCAB Cc1nscc1C(=O)NCCCN1CCOCC1 40768882 OQCFZYWFIXOFBP-UHFFFAOYSA-N 269.370 0.904 0 40 CCAB CS(=O)(=O)NCC1CCN(C(=O)c2ccoc2)CC1 75156985 BECJHRWBXQWEOU-UHFFFAOYSA-N 286.353 0.681 0 40 CCAB Cc1cc(C(=O)NCC(=O)N2C[C@H](C)O[C@@H](C)C2)n(C)n1 40757551 YWNBWOTVCRORPJ-QWRGUYRKSA-N 294.355 0.094 0 40 CCAB CO[C@H]1CNC[C@@H]1NC(=O)c1c(Cl)nc2ccccn12 195544809 AZGHRTRMVRASTA-IUCAKERBSA-N 294.742 0.704 0 40 CCAB Cc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 40168942 LLVHDJUZYZEJJB-MNOVXSKESA-N 266.322 0.690 0 40 CCAB CCOCCO[C@H]1CCN(C(=O)[C@H]2CCCN2)C1 195554702 AFYWBLBOLPGHTP-NWDGAFQWSA-N 256.346 0.392 0 40 CCAB COCC(=O)N1C[C@@H]2Oc3ccccc3C(=O)N(C)[C@@H]2C1 514289214 GEQRIDNFBAMVMZ-YPMHNXCESA-N 290.319 0.377 0 40 CCAB biogenic,in-vitro O=C(O)Cn1ncn2nc(-c3ccccn3)cc2c1=O 96516551 LDKVJRZQJFHMME-UHFFFAOYSA-N 271.236 0.038 0 40 CCAB Cc1cc([C@H](O)CCNC(=O)C(=O)NC2CC2)c(C)o1 85561897 JWTKAJAIZJQPOY-GFCCVEGCSA-N 280.324 0.715 0 40 CCAB O=C(N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O)c1ncccn1 257204379 AUHLDGZGXUQMNJ-IJLUTSLNSA-N 276.340 0.194 0 40 CCAB COc1cc(CN2C[C@@H](O)[C@H](NC(C)=O)C2)cc(OC)c1 257213548 CIAYDKYHOROWQV-HUUCEWRRSA-N 294.351 0.385 0 40 CCAB Cc1cc(C(=O)N2Cc3ccnn3CC[C@H]2CO)on1 585097467 LZAICCMNGMOZMV-NSHDSACASA-N 276.296 0.587 0 40 CCAB COCCNC(=O)c1c(N)cnn1C1CCCC1 685936351 SCZVVISEERLDMD-UHFFFAOYSA-N 252.318 0.957 0 40 CCAB C[C@]1(NC(=O)CC(F)(F)F)CCS(=O)(=O)C1 44600549 YDKJNYNSIFOHOI-ZETCQYMHSA-N 259.249 0.632 0 40 CCAB O=C(NCCNC(=O)[C@H]1CCCO1)c1c(F)cccc1F 78673660 ZDKRZDASKFTXJX-LLVKDONJSA-N 298.289 0.990 0 40 CCAB O=C(NCc1nccc(N2CCOCC2)n1)C1CC1 96120884 QLXJRWFNTHAIQJ-UHFFFAOYSA-N 262.313 0.339 0 40 CCAB O=S(=O)(CCc1ccccc1)N1CC(n2nccn2)C1 888106960 GUEGXGXMOMDMFD-UHFFFAOYSA-N 292.364 0.707 0 40 CCAB CCOC(=O)NC(=O)COC(=O)c1c(CC)noc1C 5167741 RXIPIHDTYQPWBK-UHFFFAOYSA-N 284.268 0.975 0 40 CCAB O=C(Cn1ncc2cccn2c1=O)NC1CCCCC1 12156197 BNYWZIKRKXLVBV-UHFFFAOYSA-N 274.324 0.945 0 40 CCAB CNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1 13276878 PAGRQCKNRWODBT-UHFFFAOYSA-N 284.337 0.893 0 40 CCAB COc1ccc(C(=S)N2CCN(CCO)CC2)cc1 19842580 ASGGNMPISIELAC-UHFFFAOYSA-N 280.393 0.981 0 40 CCAB C[C@H]1CN([C@@H](C)C(=O)NC(=O)NC2CC2)CCO1 12344618 DBHCSKNRNVKDFY-IUCAKERBSA-N 255.318 0.084 0 40 CCAB OC[C@@]12CCC[C@H]1CN(c1ncnc3n[nH]cc13)C2 1888844290 QTXNUBSATMERKU-ZANVPECISA-N 259.313 0.952 0 40 CCAB CCNC(=O)[C@H](C)NC(=O)c1ccnc(Cl)c1 26015134 TVCATZCMKQSCMA-ZETCQYMHSA-N 255.705 0.989 0 40 CCAB Cc1cc(F)ccc1NC(=O)Cn1ccc(=O)[nH]c1=O 12986182 DHQKCIOIJCOIDZ-UHFFFAOYSA-N 277.255 0.623 0 40 CCAB COc1ccc(C(=O)N2CC[C@@H](N)C2)c(OC)c1 50228841 IPZSKYXLHWFPMZ-SECBINFHSA-N 250.298 0.877 0 40 CCAB Cc1csc(=O)n1CCN1CCC(C(N)=O)CC1 40466071 XEKHUBRZTXWNKI-UHFFFAOYSA-N 269.370 0.416 0 40 CCAB COC(=O)CN(C)C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 467688 QDUAMVPKOPDHKU-UONOGXRCSA-N 283.324 0.740 0 40 CCAB O=S(=O)(NCCCn1cncn1)N1CCCCCC1 41630219 FQMQYHPLOMNIIO-UHFFFAOYSA-N 287.389 0.379 0 40 CCAB CS(=O)(=O)N1CCC[C@H](C(=O)NCC2CC2)C1 42469880 JXADPCCHQGFNKG-JTQLQIEISA-N 260.359 0.184 0 40 CCAB O=C(O)[C@@H]1CC2(OCCO2)[C@H]2CC[C@@H]3C[C@@]21C(=O)O3 392762 IJRZBQUJTVNAGY-ARHDFHRDSA-N 268.265 0.546 0 40 CCAB Cn1c(O)cc(=O)c2cccc(OC[C@H](O)C(C)(C)O)c21 1280172 WJEIDEFTSKCCHI-LBPRGKRZSA-N 293.319 0.755 0 40 CCAB C[C@@H](CNC(=O)N1CCO[C@@H](CO)C1)Oc1ccccc1 78970607 BOUDAWYRXLWNBW-GXTWGEPZSA-N 294.351 0.857 0 40 CCAB O=C(CN1CSCC1=O)NOCc1ccccc1 25036878 PWFAWWCNKCKTOY-UHFFFAOYSA-N 266.322 0.767 0 40 CCAB COCCNC(=O)Nc1ccccc1C(=O)NCCOC 4592203 QQJDLUCYEGUQGR-UHFFFAOYSA-N 295.339 0.831 0 40 CCAB C[C@H]1C[C@@H](NC2CCN(CC(N)=O)CC2)CN1C1CC1 95967230 XWIBKYSKSZGUIF-WCQYABFASA-N 280.416 0.151 0 40 CCAB CCCn1c(=O)c(C)nc2cc(S(N)(=O)=O)ccc21 44869263 PWULFUIYZVEFIG-UHFFFAOYSA-N 281.337 0.762 0 40 CCAB Cc1csc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)n1 44893500 ZUOJEZNOKAPNOU-UHFFFAOYSA-N 294.336 0.708 0 40 CCAB CCN(CC)C(=O)CNC(=O)c1ccc(N(C)C)nc1 58294111 RWCPTKLDZWFAHG-UHFFFAOYSA-N 278.356 0.746 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@H]2CCOC2)cc1C(N)=O 44936111 UCZFMKUSXGTMNG-SNVBAGLBSA-N 298.364 0.409 0 40 CCAB COCCN1C[C@@H](C(=O)N2CCC[C@H](C)C2)CC1=O 45264315 GTWSIPHZRPMSOU-RYUDHWBXSA-N 268.357 0.740 0 40 CCAB Cc1cc(C)n(CC(=O)N2CCCC[C@@H]2C(=O)O)n1 36868987 ZGHQGDVCFPAJLA-LLVKDONJSA-N 265.313 0.966 0 40 CCAB O=C(O)[C@H]1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1 38478404 HZPPGKDTWHMTJU-NSHDSACASA-N 290.319 0.961 0 40 CCAB CN1CCCN(C(=O)NCCCn2cncn2)CC1 65444415 BOQDIIHKABZITE-UHFFFAOYSA-N 266.349 0.015 0 40 CCAB CN(C)C[C@H]1CCCCN1C(=O)[C@@H]1CC(=O)N(C)C1 65464030 LIOYUKCOUYNTKV-VXGBXAGGSA-N 267.373 0.407 0 40 CCAB CC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 6369177 RSKMQTYYSWAMBT-XPTSAGLGSA-N 296.323 0.619 0 40 CCAB CCS(=O)(=O)N1CCC[C@H]1CN(C)CCOC 65626778 UJUAKPHXPXAPHN-NSHDSACASA-N 264.391 0.379 0 40 CCAB O=C(NC(=S)NCCN1CCOCC1)C1CCCCC1 14244564 MTHTYLODXOMTGZ-UHFFFAOYSA-N 299.440 0.890 0 40 CCAB CCc1nsc(N[C@H]2CCC(=O)N(C)C2=O)n1 90031549 MXYGVZWKKAJZLN-LURJTMIESA-N 254.315 0.660 0 40 CCAB CS(=O)(=O)CCSCC(=O)NC1CCCC1 71884099 GQMWFPLJELYYMK-UHFFFAOYSA-N 265.400 0.823 0 40 CCAB CCNC(=O)N[C@@H](CC(C)C)c1nnc2n1CCNCC2 67676083 GMNKFXUGPITPKJ-NSHDSACASA-N 294.403 0.830 0 40 CCAB Cc1nn(C)c(C)c1S(=O)(=O)N[C@H]1CCNC[C@H]1C 94345736 RENWBYSPMWFVFE-KCJUWKMLSA-N 286.401 0.313 0 40 CCAB CN1CCO[C@H](C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)C1 81410940 ODQPHLJGCZNNBT-AGIUHOORSA-N 284.400 0.884 0 40 CCAB CC(C)N(C)S(=O)(=O)N1CCC[C@@H](C)[C@H]1CN 70177409 WOYCJFOERQVECA-GHMZBOCLSA-N 263.407 0.631 0 40 CCAB Cc1cnn(C[C@H]2CN(Cc3nc(C)no3)CCO2)c1 69452877 LVLCZVSUNVFILM-GFCCVEGCSA-N 277.328 0.784 0 40 CCAB CCNC(=O)NC(=O)[C@H](C)N1CCC[C@H](C2OCCO2)C1 69421085 SUGWMSIEYPCKIV-QWRGUYRKSA-N 299.371 0.306 0 40 CCAB COc1ccccc1CC(=O)N1CCOC[C@@H]1C(=O)O 88374665 DGJOAXYGLXXWIR-LLVKDONJSA-N 279.292 0.550 0 40 CCAB Cc1cc(N2CCN(C[C@@H](C)O)[C@H](C)C2)nc(N)n1 72276325 QUDNCGHELYKGNV-GHMZBOCLSA-N 265.361 0.259 0 40 CCAB N[C@H]1CCC[C@H]1C(=O)N1CCN(Cc2ccccn2)CC1 85367481 GAZWGONFGNGZMF-CABCVRRESA-N 288.395 0.853 0 40 CCAB O=S(=O)(NCC[C@@H](O)c1ccccc1)c1c[nH]cn1 95433291 ZGHNLNTWUNVTSM-LLVKDONJSA-N 281.337 0.812 0 40 CCAB Cc1cc(C)cc(OCC(=O)N[C@H]2CCC(=O)NC2=O)c1 89754215 MXZYUQCOJUQZRI-LBPRGKRZSA-N 290.319 0.604 0 40 CCAB O=S1(=O)C[C@@H](O)[C@@H](NC2CCCCCCC2)C1 37487422 PVTMPSBINJTCII-NWDGAFQWSA-N 261.387 0.847 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(CO)CO 218425963 SSMZIZACGJUPQF-VXGBXAGGSA-N 288.340 0.697 0 40 CCAB O=C(Cn1cccn1)N1CC[C@H](Oc2ccncc2)C1 121052247 PNPZFJLUQPQETJ-ZDUSSCGKSA-N 272.308 0.958 0 40 CCAB NC(=O)CN(CCCC1CCCCC1)CC(N)=O 31475915 FJZRALAZMDQENA-UHFFFAOYSA-N 255.362 0.620 0 40 CCAB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(CN)CO 218384241 PQYUHIBDQDXRFX-SDDRHHMPSA-N 289.784 0.788 0 40 CCAB O=C(O)c1cc(C(=O)O)cc(N2C(=O)CCC2=O)c1 37396194 BMEGWTNVDQEVAK-UHFFFAOYSA-N 263.205 0.736 0 40 CCAB N[C@@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218003594 AGLJVKUFPAMEFM-WPRPVWTQSA-N 275.713 0.668 0 40 CCAB CCOC(=O)C(CC(F)(F)F)(NC(C)=O)C(=O)OCC 77032170 DTCBHHXHXMSJQL-UHFFFAOYSA-N 299.245 0.940 0 40 CCAB CSc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1 218761550 AIQYEBRXQJNBJI-JTQLQIEISA-N 293.352 0.707 0 40 CCAB COCCC(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 72395209 JEBFKCXDLSFOGL-JTQLQIEISA-N 294.355 0.188 0 40 CCAB Cc1nn(CC(=O)NCCN(C)C)c(C)c1Cl 49538528 CNXCPPJBCSOYHF-UHFFFAOYSA-N 258.753 0.831 0 40 CCAB COCC(=O)N1CC2(CCN(c3ncccn3)C2)C1 96070849 SZEQYWLTBZYNAS-UHFFFAOYSA-N 262.313 0.162 0 40 CCAB O=C(NCc1cnc2n1CCN([C@@H]1CCOC1)C2)C1CC1 96201183 SSHFTMQQEKCFJK-GFCCVEGCSA-N 290.367 0.514 0 40 CCAB COCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1cccnc1 96183846 JFIMIMLUNOQYGT-KGLIPLIRSA-N 275.352 0.903 0 40 CCAB Cn1ccnc1CCNC(=O)[C@@H](C1CC1)N1CCCC1 97376444 SYAJNUFHLWANHM-CQSZACIVSA-N 276.384 0.953 0 40 CCAB COC(=O)CNC(=O)c1cc(Br)ccn1 98175359 AIPZGZQCVNXZAM-UHFFFAOYSA-N 273.086 0.747 0 40 CCAB CN(CC1CC1)S(=O)(=O)NC[C@@H]1CCN(C2CC2)C1 96427696 ZBDHDUJZHDHYGT-LBPRGKRZSA-N 287.429 0.647 0 40 CCAB Cc1noc([C@H]2CN(C3CCOCC3)CCO2)n1 257312391 UNSQUSSTXDKFON-LLVKDONJSA-N 253.302 0.930 0 40 CCAB CC(C)C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 575403917 IXDASAOWNNFMEZ-JHJVBQTASA-N 280.368 0.738 0 40 CCAB CC(C)CC(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2 575406907 XRELORCKPRONAE-LBPRGKRZSA-N 297.399 0.032 0 40 CCAB O=C(NCc1cccnc1N1CCOCC1)NC1CC1 58686587 QRLSVJKGAGOPFV-UHFFFAOYSA-N 276.340 0.880 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@]2(CNC(=O)CN2)C1 91304110 ROMVOPIIRBONLN-GFCCVEGCSA-N 255.318 0.085 0 40 CCAB in-vitro O=C(c1ccc(O)cc1)N1CC[C@@H](N2CCOCC2)C1 82282467 NNMKBBUNPXLYMX-CYBMUJFWSA-N 276.336 0.939 0 40 CCAB COc1ccccc1C(=O)N1CC2(CC(=O)N(C)O2)C1 1549162023 MFJZQRDETBDYHD-UHFFFAOYSA-N 276.292 0.684 0 40 CCAB CC(=O)N1CC2(CCN(C3COC3)CC2)C[C@@H](O)C1(C)C 1615154235 FITYVDTURRSIJR-CQSZACIVSA-N 296.411 0.859 0 40 CCAB Cc1nn(C)cc1C(=O)N1CC(C(=O)NCC2CC2)C1 19747225 JAOMQQRXPOREGX-UHFFFAOYSA-N 276.340 0.327 0 40 CCAB CCS(=O)(=O)c1ccccc1C(=O)NCCOC 25704839 NBODNHMHECEZFR-UHFFFAOYSA-N 271.338 0.856 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(C3CCOCC3)C[C@@H]21 2037985630 QDRVPCFULDIQIS-AAEUAGOBSA-N 268.357 0.345 0 40 CCAB CCN1C[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 1565551551 OWJNLVDDNDBIHR-ZJUUUORDSA-N 254.305 0.815 0 40 CCAB COCCNC(=O)C(=O)NCCCc1ccccc1 38490280 NCZYGXQNHOMQSH-UHFFFAOYSA-N 264.325 0.498 0 40 CCAB Cc1cc(C(=O)N2CC(Nc3ccncn3)C2)no1 585149027 RPTWDLWULGQHSR-UHFFFAOYSA-N 259.269 0.710 0 40 CCAB CS(=O)(=O)N1CCC(NC(=O)c2ccoc2)CC1 40497321 DGNRYOQWYUEDLX-UHFFFAOYSA-N 272.326 0.433 0 40 CCAB O=C(Cn1cccnc1=O)N[C@@H]1CCOc2ccccc21 32710136 ARZZFSZLDRMVSY-GFCCVEGCSA-N 285.303 0.883 0 40 CCAB NC(=O)CCN1C(=O)N[C@H](Cc2ccccc2)C1=O 32855899 QDXUFDJXFTTWSV-SNVBAGLBSA-N 261.281 0.025 0 40 CCAB CC(C)(C)OC(=O)N1CCC(CO)(S(C)(=O)=O)CC1 1857794665 IZKVISQCQKJOQF-UHFFFAOYSA-N 293.385 0.793 0 40 CCAB CC(C)n1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 492465 QBJQRGHPKNECGP-UHFFFAOYSA-N 291.355 0.995 0 40 CCAB Cc1ccc(/C=C/S(=O)(=O)N(C)CC(N)=O)cc1 55240420 QOPSBVUERYFFFL-BQYQJAHWSA-N 268.338 0.713 0 40 CCAB CN(Cc1cnn(C)c1)C(=O)CN1CCSC1=O 25047368 GTZZZMVYZQBSCW-UHFFFAOYSA-N 268.342 0.547 0 40 CCAB O=C(O)[C@H]1CN(C(=O)[C@H]2COc3ccccc3C2)CCO1 43701096 XAVKTWHJDUAPTJ-DGCLKSJQSA-N 291.303 0.550 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 4831961 HOARTZPFJUZKIV-SNVBAGLBSA-N 289.378 0.460 0 40 CCAB CN(C)C(=O)C1CCN([C@@H]2CCCN(C)C2=O)CC1 95466128 BMKGPERSIIVWBJ-GFCCVEGCSA-N 267.373 0.407 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1 103617923 ZTUGCYDYDGOCHZ-JGVFFNPUSA-N 254.286 0.516 0 40 CCAB CN(C)S(=O)(=O)N(CCCO)CC(C)(C)C 89643028 MQBKWCTUDBGLQN-UHFFFAOYSA-N 252.380 0.523 0 40 CCAB COc1ccc(I)n2nc(N)nc12 66352060 HJCUIJYQAULEJR-UHFFFAOYSA-N 290.064 0.925 0 40 CCAB COC(=O)[C@H](C)OC(=O)Cc1n[nH]c(=O)c2ccccc12 12399969 MMTUCEUAVKLZIH-QMMMGPOBSA-N 290.275 0.570 0 40 CCAB CNC(=O)c1nn(-c2ccc(F)cc2)nc1CO 21783352 LSKXDHVINBBBOR-UHFFFAOYSA-N 250.233 0.258 0 40 CCAB COCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C 10130014 DNJVXFSXTMUPNJ-UWVGGRQHSA-N 288.344 0.119 0 40 CCAB COc1ccc(O)c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 48775413 KSKOEKSYWGVZJH-QMMMGPOBSA-N 285.321 0.318 0 40 CCAB CS(=O)(=O)CCNC(=O)NCCc1cccs1 49517880 OIQWRLYYWSSNQF-UHFFFAOYSA-N 276.383 0.634 0 40 CCAB O=C(CN1CCOCC1)Nc1ccc2c(c1)OCCO2 19790473 SSTJWDIRNFAFSZ-UHFFFAOYSA-N 278.308 0.729 0 40 CCAB O=C(O)c1csc(CNC(=O)[C@H]2CCCOC2)n1 90932557 SCSCQRZKWFUXIS-ZETCQYMHSA-N 270.310 0.884 0 40 CCAB Cc1cnn(C[C@H](C)NCCN2CCCC2=O)c1 69528918 RNEXHBMUOXSAFX-LBPRGKRZSA-N 250.346 0.792 0 40 CCAB Cc1nc(CN2CCC[C@@H](NCCn3cccn3)C2)no1 69700048 LILPRVGQNVUOGS-CYBMUJFWSA-N 290.371 0.829 0 40 CCAB CS(=O)(=O)CCN[C@H]1CCCN(c2cccnn2)C1 69815244 MRWBSBLSEGRLBQ-NSHDSACASA-N 284.385 0.080 0 40 CCAB CN1C[C@H](NC(=O)c2ccc(C(=O)O)cc2)CCC1=O 84094420 KSOUNTKDWWNTIV-LLVKDONJSA-N 276.292 0.735 0 40 CCAB O=C(Nc1ccc2c(c1)C(=O)NC2)c1ccnnc1 89807634 XNGYWTDGTHBVBS-UHFFFAOYSA-N 254.249 0.972 0 40 CCAB Cc1nc([C@@H]2CCCN2C[C@H](O)Cn2cccn2)no1 75581852 BYQWERLXCIHIIJ-RYUDHWBXSA-N 277.328 0.773 0 40 CCAB O=C(N[C@H]1C[C@H]2CC[C@H]1O2)N[C@@H]1C[C@H]2CC[C@H]1O2 110681659 LUWSNOGKMFSLJD-ZZLGJBLRSA-N 252.314 0.925 0 40 CCAB CCC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 69535936 HHFBMRYGXTWBCA-WDEREUQCSA-N 275.370 0.591 0 40 CCAB COC[C@]1(N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O 218416358 YTMYGLACTHTXAC-AGIUHOORSA-N 269.366 0.849 0 40 CCAB COc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cc1 36008973 LMLSSYWZBJKKEA-GFCCVEGCSA-N 289.291 0.844 0 40 CCAB biogenic,in-vitro Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC=O 217400024 ZGOBEBJMPZUAIB-SECBINFHSA-N 257.315 0.428 0 40 CCAB Cc1nnc(CNC(=O)c2cccc(-n3cnnn3)c2)o1 49026416 FKOHVOKIQMWMBF-UHFFFAOYSA-N 285.267 0.284 0 40 CCAB CCc1nnc(Cn2nnnc2-c2ccncc2)o1 195555599 NJTXSLHPLDQLFX-UHFFFAOYSA-N 257.257 0.729 0 40 CCAB CCS(=O)(=O)[C@H](CO)C(=O)c1cccc(N)c1 96518805 FXBANUCLSHOTKK-SNVBAGLBSA-N 257.311 0.247 0 40 CCAB CCc1nn(C)cc1N[C@@H]1CCN(c2cnn(C)c2)C1=O 331572161 LTLFIKKEWQDNMQ-GFCCVEGCSA-N 288.355 0.933 0 40 CCAB Cn1cccc1C(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 96053567 QEKHZQABQVIAEN-OLZOCXBDSA-N 287.363 0.966 0 40 CCAB CN(C)[C@H]1COC2(CCN(S(=O)(=O)C3CC3)CC2)C1 96047934 SIUVWJISYIXJFZ-LLVKDONJSA-N 288.413 0.664 0 40 CCAB Cc1noc(C)c1CN1C[C@]2(CCN(CCO)C2)CC1=O 96077970 XUSRUVNHZHJHCE-OAHLLOKOSA-N 293.367 0.708 0 40 CCAB Cn1c(CNC(=O)c2cc[nH]n2)nnc1C1CCC1 97373338 BDRSSYUMWONMQC-UHFFFAOYSA-N 260.301 0.736 0 40 CCAB C[C@H]1C[C@H]1c1ccc(CN2CCN(S(N)(=O)=O)CC2)o1 96489584 UELNWDTVJMXFFZ-CMPLNLGQSA-N 299.396 0.724 0 40 CCAB O=C1CNC(=O)N1CC(=O)N1CCCC[C@H]1c1ccn[nH]1 257232078 GJIJZBDGFIADPJ-JTQLQIEISA-N 291.311 0.015 0 40 CCAB CCN1CCC[C@@H]1CNC(=O)C(=O)NCc1ccco1 298080768 CMXJHIKUAZNSKV-LLVKDONJSA-N 279.340 0.496 0 40 CCAB C[C@]1(NC(=O)Nc2ncccn2)CCS(=O)(=O)C1 575422223 TXLRWPJIEMFUNH-JTQLQIEISA-N 270.314 0.175 0 40 CCAB Cc1cc(CC(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)ccn1 585280188 ZQPQWCCXSAETIX-BZPMIXESSA-N 291.351 0.016 0 40 CCAB CN(C)S(=O)(=O)N1CCN(C2CCCC2)CC1 74767367 KTPDBSUHPOBIQY-UHFFFAOYSA-N 261.391 0.353 0 40 CCAB Nc1ccnc2cc(I)nn12 1548918936 SVDMEAAJAIONMW-UHFFFAOYSA-N 260.038 0.916 0 40 CCAB CC1(C)CC(NC(=O)c2nc[nH]n2)CC(C)(C)N1 5686076 HBSSOBNVXPLHGW-UHFFFAOYSA-N 251.334 0.844 0 40 CCAB CC(=O)O[C@]1(C)OC(=O)[C@H](CC(C)C)N1[N+](=O)[O-] 5732340 YRLRGYRAMRQBDB-WCBMZHEXSA-N 260.246 0.688 0 40 CCAB Cc1cc(C)n2nc(C(=O)NCCn3ccnc3C)nc2n1 14001593 SHAZGRIADSSECP-UHFFFAOYSA-N 299.338 0.676 0 40 CCAB O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2 19483554 UIOOTHCMLZKHPR-OLZOCXBDSA-N 275.304 0.835 0 40 CCAB COc1ncccc1C(=O)N[C@@H](C)Cn1cncn1 19720954 NLXFCNXGNPIVEQ-VIFPVBQESA-N 261.285 0.500 0 40 CCAB CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1ccco1 643551275 USTXPFMBDNGYRR-VYLAKEIESA-N 281.308 0.119 0 40 CCAB CCS(=O)(=O)N1CC[C@H](Oc2ncc(F)cn2)C1 390829256 XVLONJNWGKJBNW-VIFPVBQESA-N 275.305 0.419 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2ccn(C)n2)CC1 2737890 SLAKTYQSZDSDJU-UHFFFAOYSA-N 265.313 0.835 0 40 CCAB CC(C)(C)NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 7667180 XGUCJCKWFAIYNQ-UHFFFAOYSA-N 283.353 0.399 0 40 CCAB NC(=O)CCS(=O)(=O)CCN1CCc2ccccc21 7600786 HCABUDOHXDDCSR-UHFFFAOYSA-N 282.365 0.339 0 40 CCAB CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 8168468 VUSMTAXHBWWJAN-UHFFFAOYSA-N 296.270 0.730 0 40 CCAB CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(N)=O 35899170 ZNCKEEYIKHCOMY-JTQLQIEISA-N 295.364 0.625 0 40 CCAB CC(=O)N1C[C@H]2CN(Cc3csc(C)n3)C(=O)[C@H]2C1 2055772043 SIHCWCLCGFSPSW-JQWIXIFHSA-N 279.365 0.888 0 40 CCAB COc1ccc(OC)c(S(=O)(=O)n2cncn2)c1 1775970407 ARHYRXWLEWALBE-UHFFFAOYSA-N 269.282 0.532 0 40 CCAB NC(=O)CCCNS(=O)(=O)c1cc(F)cc(F)c1 40525005 AWVSGVBEJIFBCJ-UHFFFAOYSA-N 278.280 0.509 0 40 CCAB CNC(=O)[C@H]1CCCN(c2nc3nc[nH]c(=O)c3s2)C1 40478926 FAFKVZOFDZTTNV-ZETCQYMHSA-N 293.352 0.342 0 40 CCAB CC(=O)NCCNC(=O)c1ccn(-c2ccc(F)cc2)n1 40513916 DSTKBDYLGNFUDE-UHFFFAOYSA-N 290.298 0.877 0 40 CCAB O=C(NCCNC(=O)c1ccco1)c1ccc(=O)[nH]c1 23041616 IKYNOKXPVKBLAZ-UHFFFAOYSA-N 275.264 0.128 0 40 CCAB C[C@@H]1CNCCN1S(=O)(=O)CCc1ccccc1 54371227 NXLXXTKHSBHCJZ-GFCCVEGCSA-N 268.382 0.853 0 40 CCAB O=C(CCN1CCSC1=O)NCc1nnc2n1CCC2 42648738 KUHZKRRPCJJIIT-UHFFFAOYSA-N 295.368 0.399 0 40 CCAB C[C@H]1CN(C(=O)c2cnc3n(c2=O)CCS3)[C@H](C)CO1 47643093 YWJINVSGHNSIPC-BDAKNGLRSA-N 295.364 0.598 0 40 CCAB C[C@H](C(=O)N(C)Cc1cccnc1)S(C)(=O)=O 47702221 QMBYJYSHGJSLAM-SECBINFHSA-N 256.327 0.473 0 40 CCAB CCSC(SCC)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](C)O 1577101 MKFOCLXLRFQETN-XAVMHZPKSA-N 270.416 0.282 0 40 CCAB COC1=C(OCc2ccccc2)C(=O)O[C@@H]1[C@@H](O)CO 1683703 AILQPWFOLPZVON-WDEREUQCSA-N 280.276 0.340 0 40 CCAB C=C(NC(=O)CNC(=O)OCc1ccccc1)C(=O)O 1730015 KFKKHVXTAOUUFZ-UHFFFAOYSA-N 278.264 0.627 0 40 CCAB Cc1noc(CCC(=O)N2CCC[C@@H](N(C)C)C2)n1 106364540 FZEWJMATBSLNFX-LLVKDONJSA-N 266.345 0.863 0 40 CCAB CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 7308571 YYXLVWKAHWXWTR-UHFFFAOYSA-N 274.367 0.601 0 40 CCAB CCOC(=O)/C=C(\CC(=O)OCC)C(=O)OCC 8580025 IDDWGDKSBYYEPL-VQHVLOKHSA-N 258.270 0.992 0 40 CCAB CC1(C)CN(C(=O)C2(CN)CCOCC2)CCO1 44762921 HTALTJGPDXRJEO-UHFFFAOYSA-N 256.346 0.379 0 40 CCAB Cc1cc(C(=O)N2CCOCC2)ccc1-n1cnnn1 44913214 WXKRBLZPQGVQDM-UHFFFAOYSA-N 273.296 0.443 0 40 CCAB C[C@@H](C1CC1)N(C[C@H](O)CN1CCOCC1)C1CC1 44950126 WEOWVDHYEFNROC-SWLSCSKDSA-N 268.401 0.942 0 40 CCAB NC(=O)CSc1nnc(-c2cccnc2)n1CCCO 10312620 ATFQOTCNDSHHPG-UHFFFAOYSA-N 293.352 0.300 0 40 CCAB O=C(O)[C@H]1C[C@@H]1C(=O)NCc1ccc2c(c1)OCCO2 37791795 LYRYTEMQVMXLIT-UWVGGRQHSA-N 277.276 0.795 0 40 CCAB C[C@H]1CN(S(=O)(=O)c2ncn(C)c2Cl)C[C@H](C)O1 27931848 GVACWUSRDFRMCS-YUMQZZPRSA-N 293.776 0.871 0 40 CCAB C[C@H]1[C@H]2[C@@H](C)N(C)C(=O)N(C)[C@H]2N(C)C(=O)N1C 100742504 IPCWYXAIQSTRTG-YNFQOJQRSA-N 254.334 0.700 0 40 CCAB biogenic O=C(Nc1nnc[nH]1)[C@@H]1CC(=O)N(CC(F)(F)F)C1 29666953 CRIWJTYLEYCIAG-RXMQYKEDSA-N 277.206 0.154 0 40 CCAB CSc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1 2765341 CHGXBUOFSJGAEN-UHFFFAOYSA-N 296.356 0.510 0 40 CCAB C[C@@H](CC(=O)O)NC(=O)CN1CCCCCC1=O 37457778 QPOOBFBFUPRAMO-VIFPVBQESA-N 256.302 0.368 0 40 CCAB C[C@]1(C2CC2)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O 12753800 YPTBRMNAMKZSKI-CYBMUJFWSA-N 261.281 0.918 0 40 CCAB COCCn1cnnc1SCc1noc(C)n1 48362151 GXLVXDCCKXGHKP-UHFFFAOYSA-N 255.303 0.908 0 40 CCAB O=C(NC1CC1)C1CCN(c2ncnc3[nH]cnc23)CC1 9060024 ZROJTXPLLZBFMI-UHFFFAOYSA-N 286.339 0.848 0 40 CCAB Cc1nnsc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 4584531 FJCCURGZHCOWCH-UHFFFAOYSA-N 298.349 0.746 0 40 CCAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)N(C)C 16091249 XSLCTKFWSQSRAC-UHFFFAOYSA-N 275.330 0.000 0 40 CCAB COCCn1cc(Nc2cnc(C(=O)OC)cn2)cn1 83912288 GRYPWYQQVZDGPW-UHFFFAOYSA-N 277.284 0.850 0 40 CCAB Cc1nnc([C@H]2Cc3ccccc3CN2CC(N)=O)o1 69390181 ZYEZRSLJFHCNKV-GFCCVEGCSA-N 272.308 0.963 0 40 CCAB CC[C@@H](O)CN1CCN(C(=O)c2cc(C)on2)CC1 71881018 ICUJBRGZBHZYGC-LLVKDONJSA-N 267.329 0.512 0 40 CCAB COc1ccccc1[C@@H]1C[C@H]1NC(=O)c1n[nH]c(=O)[nH]1 69631075 DFZYSJLEVZLNEG-DTWKUNHWSA-N 274.280 0.393 0 40 CCAB COC(=O)[C@]1(C)C[C@@H](C(=O)O)[C@H](c2cccnc2)N1 8730243 YQZASYRAFUKXSG-NRUUGDAUSA-N 264.281 0.749 0 40 CCAB CCc1cnccc1C(=O)Nc1nn(C)cc1C(N)=O 97110812 PQLBEWCCRPLQBI-UHFFFAOYSA-N 273.296 0.729 0 40 CCAB CNC(=O)[C@@H]1CN(C(=O)Cc2cccc(C)c2)CCO1 97238522 HSSHKQRDXWDCOI-ZDUSSCGKSA-N 276.336 0.511 0 40 CCAB C[C@@H]1C[C@@H](CNC(=O)NCCN2CCOCC2)CCO1 95457438 VBCACLGMDRYIFC-OLZOCXBDSA-N 285.388 0.433 0 40 CCAB C[C@@H](C(=O)NC(C)(C)C)N1CCC[C@H](S(N)(=O)=O)C1 95405685 JZJCYSVYJWPTRI-UWVGGRQHSA-N 291.417 0.043 0 40 CCAB COCC(=O)N1CC2(C[C@H](COC)CCN2C)C1 306125138 CIAGQJISVDDNBJ-LLVKDONJSA-N 256.346 0.202 0 40 CCAB Cc1n[nH]c(=O)nc1SCC(=O)NCc1ccco1 31773544 KHYMYEGJEKOXJV-UHFFFAOYSA-N 280.309 0.475 0 40 CCAB CC(C)NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 30751240 BXRMBDMBFZGOLY-LBPRGKRZSA-N 298.364 0.738 0 40 CCAB CC(=O)N1CCC(c2ncncc2S(C)(=O)=O)CC1 72369477 XVWILKCIIDBUAE-UHFFFAOYSA-N 283.353 0.606 0 40 CCAB CC(=O)N1CCC[C@H]1c1nnc2n1CCN(C)CC2 72372755 XHEBCXYADSWYRY-NSHDSACASA-N 263.345 0.449 0 40 CCAB COC[C@H](O)CN(C)C[C@@H](O)c1ccc(F)cc1F 195530857 SAFQJGCMSSDLMR-ZWNOBZJWSA-N 275.295 0.937 0 40 CCAB COc1ccc(=O)n(Cc2noc(C(C)(C)C)n2)n1 194694787 XAOJSCLVLJNEPX-UHFFFAOYSA-N 264.285 0.981 0 40 CCAB OC[C@@H](O)COCC(F)(F)[C@H](F)C(F)(F)F 98210562 MYYFNAVWRGBFBC-UHNVWZDZSA-N 256.142 0.892 0 40 CCAB COC[C@@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)CO1 96105817 OFVKHZRFODXHHH-NSHDSACASA-N 292.401 0.310 0 40 CCAB O=C(c1ccno1)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1 96082316 IEUCTCCDETUIDP-QWHCGFSZSA-N 291.351 1.000 0 40 CCAB CN(C)C(=O)N1Cc2nnn(C)c2[C@H](COCC2CC2)C1 96100114 UIQUPFXKMHITJW-NSHDSACASA-N 293.371 0.823 0 40 CCAB COc1ccc(-n2ccnc(N3CC[C@@H](N)C3)c2=O)cc1 96530596 XOSFUDGNIZVPCI-LLVKDONJSA-N 286.335 0.779 0 40 CCAB Cn1cc(N)c(=O)c(I)c1 252479675 BJSFOXGUZPEVFT-UHFFFAOYSA-N 250.039 0.572 0 40 CCAB CCn1ncc(CNc2ccn(CCO)n2)c1F 256052972 PKUANIMMPNMNIA-UHFFFAOYSA-N 253.281 0.843 0 40 CCAB C[C@H]1CN(CCNC(=O)Nc2cn[nH]c2)C[C@H](C)O1 65417842 KIPFBXMPIDMGCE-UWVGGRQHSA-N 267.333 0.640 0 40 CCAB CC(C)C1(C(=O)Nc2ccn(C)c(=O)c2)COC1 905873850 PMDCVUCLPCVCGQ-UHFFFAOYSA-N 250.298 0.996 0 40 CCAB COC(=O)c1ccc(C=c2sc3n(c2=O)CCN=3)cc1 585680335 RJWBVXDCGGRPGT-UHFFFAOYSA-N 288.328 0.158 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2ccnn2C)CC1 28576526 AQXSPJKWOACDJV-UHFFFAOYSA-N 265.313 0.835 0 40 CCAB CCOc1ccc(S(=O)(=O)NC[C@@H](C)O)cc1 32111115 ROSNJWXSRCBNAU-SECBINFHSA-N 259.327 0.744 0 40 CCAB COc1ccc([C@@H](O)CNC(=O)c2cnccn2)cc1 31580502 QFUMYKNMYWUSOS-ZDUSSCGKSA-N 273.292 0.949 0 40 CCAB O=C(NCCc1n[nH]c(=O)[nH]1)Nc1ccc(F)cc1 72306257 XTILENRMKZOJII-UHFFFAOYSA-N 265.248 0.601 0 40 CCAB O=C(CN1CCOCC1)Nc1ccc(C(=O)O)cc1 5768302 PIJNTHAFIUQZQA-UHFFFAOYSA-N 264.281 0.656 0 40 CCAB Cc1nn(C)cc1CNC(=S)NC[C@H]1CCCO1 16991467 LCPIDBMYOJPMDR-LLVKDONJSA-N 268.386 0.872 0 40 CCAB CCN1C[C@H](C(=O)N2CCC[C@@H](CN(C)C)C2)CC1=O 19526884 OEANJVVGOIDQSI-QWHCGFSZSA-N 281.400 0.655 0 40 CCAB CN(C)S(=O)(=O)N1CCn2nc(C3CC3)cc2C1 390831805 VCUNLYAEPLLWCG-UHFFFAOYSA-N 270.358 0.383 0 40 CCAB O=C(N[C@@H]1CCSC1=O)c1cc(N2CCCC2)ncn1 225536392 JMZGKOHHLSLECZ-SECBINFHSA-N 292.364 0.839 0 40 CCAB CC[C@@H](CO)Nc1c(C)cnc2c1c(=O)n(C)c(=O)n2C 22767651 WONXUKLSJVUOOM-VIFPVBQESA-N 292.339 0.123 0 40 CCAB CCN(CC)C(=O)CSc1nc(N)nc2[nH]cnc12 8615322 ZZTBEYMPFXASCI-UHFFFAOYSA-N 280.357 0.896 0 40 CCAB O=C(c1c[nH]c(=O)[nH]1)N1CC[C@@H](Oc2ccccn2)C1 238809842 AARBCWDRGMAIME-SECBINFHSA-N 274.280 0.392 0 40 CCAB O=C(NC[C@]1(OCCO)CCOC1)c1ccccc1F 617717363 HMNFRUNHZOTEFD-CQSZACIVSA-N 283.299 0.724 0 40 CCAB O=C(NCC1(C2CC2)CC1)N1CCN2C(=O)NC[C@H]2C1 152326336 PHNYIQXADIHPRY-NSHDSACASA-N 278.356 0.596 0 40 CCAB Cc1nc(C)c(CC(=O)N(C)Cc2cc(C)on2)c(=O)[nH]1 31369905 WASBBAKBCRTPIS-UHFFFAOYSA-N 290.323 0.884 0 40 CCAB Cc1ncc2c(c1-c1noc([C@H]3CNC(=O)C3)n1)CCNC2 20454620 LTXZZPFFFYOXAU-SECBINFHSA-N 299.334 0.689 0 40 CCAB N[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 41458758 UQEVIXHDLMXETI-SECBINFHSA-N 284.337 0.527 0 40 CCAB CN[C@@H]1CCCN(C(=O)Cn2nc(C)cc2C)C1 53201917 CXRJZJIBHIHXID-GFCCVEGCSA-N 250.346 0.710 0 40 CCAB COc1ccnc(N2CCN(C(=O)[C@@H](C)OC)CC2)c1 104519992 BHOFBOMJMQIJRM-LLVKDONJSA-N 279.340 0.774 0 40 CCAB O=C(NCCN1C(=O)c2ccccc2C1=O)c1cc[nH]n1 54233461 BZWKMOKZLAZHOR-UHFFFAOYSA-N 284.275 0.436 0 40 CCAB O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1c1c[nH]c(=O)[nH]c1=O 181465 GESGAXWTKYAZMK-RNFRBKRXSA-N 295.682 0.085 0 40 CCAB COC(=O)OC[C@H]1O[C@@H](OC(=O)OC)[C@H]2OC(=O)O[C@H]21 4913601 QFQUWWYVQFCMNQ-BWBBJGPYSA-N 292.196 0.181 0 40 CCAB NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1 2030861 AXOUDXRCOBYEFV-VIFPVBQESA-N 266.253 0.241 0 40 CCAB CC(C)Cn1nnc(NC(=S)NC(=O)C(C)C)n1 21596359 UMYKBVVXZPQNPY-UHFFFAOYSA-N 270.362 0.798 0 40 CCAB CN(Cc1ccccc1)C(=O)NCCNS(C)(=O)=O 45653020 YOTZFNDLNKXQGD-UHFFFAOYSA-N 285.369 0.377 0 40 CCAB CCN1C[C@@H](C(=O)NCCCn2nc(C)cc2C)CC1=O 46141933 JZKINIJTCQLYNE-ZDUSSCGKSA-N 292.383 0.875 0 40 CCAB Cc1ccc(C(=O)NCCNS(C)(=O)=O)cc1F 29682618 RXSSMCFMLRGLQB-UHFFFAOYSA-N 274.317 0.413 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1ccc2ccccc2n1 29679849 OXOVGTOFQVRDPT-UHFFFAOYSA-N 293.348 0.514 0 40 CCAB Cc1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 11999173 JLIRESQHVYRDMF-NSHDSACASA-N 274.363 0.956 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)Cc2ccccc2)[C@@H]2CCO[C@H]12 108528044 AWHPMAOVAAQEBJ-GZBFAFLISA-N 288.347 0.591 0 40 CCAB O=C(O)[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]3[C@H]1[C@@H]5[C@@]2(Br)C41OCCO1 104080430 NRCDDCNCNQHXNF-TYMIWZIMSA-N 299.120 0.699 0 40 CCAB CCc1nnsc1C(=O)N[C@H](C)C(=O)N(C)C 46828808 ANUJJYXUKAENSS-ZCFIWIBFSA-N 256.331 0.307 0 40 CCAB Cc1nn(C)c(C)c1CC(=O)N1CCC[C@@H](C(=O)O)C1 37436252 KKGZEDOCEYWRES-LLVKDONJSA-N 279.340 0.903 0 40 CCAB CC[C@@H](C)[C@@H]1NC(=O)N(CCCN2CCCC2=O)C1=O 12868592 SMCRDCQQLCGIEI-PWSUYJOCSA-N 281.356 0.965 0 40 CCAB biogenic COC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1 49422889 WKNIXAVPMLFKRP-UHFFFAOYSA-N 250.233 0.961 0 40 CCAB O=C(O)CC(Cc1ccccc1)(C(=O)O)C(=O)O 39347407 LWXQSPKQKWURET-UHFFFAOYSA-N 252.222 0.859 0 40 CCAB CNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCO2)o1 65412477 WYQOUPIJLZXPNB-QMMMGPOBSA-N 288.325 0.097 0 40 CCAB O=C(Cn1c(=O)cnc2ccccc21)NC[C@@H]1CCCO1 6648268 CXETWAWWBRGSSR-NSHDSACASA-N 287.319 0.692 0 40 CCAB C[C@@H]1NC(=S)N(C[C@H]2COc3ccccc3O2)C1=O 27401049 ZDUAONRFAJHBOD-IUCAKERBSA-N 278.333 0.932 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@H](N)[C@@H](C)O)c(Cl)c1 80738792 NXJNJOUFJNGFCM-SCZZXKLOSA-N 292.788 0.635 0 40 CCAB O=S(=O)(CCNCc1ncc[nH]1)NCC1CCC1 68986457 NELVIZGMSKZRSN-UHFFFAOYSA-N 272.374 0.219 0 40 CCAB COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccncc1Cl 83891539 NSTSQBDKLJTDLY-KOLCDFICSA-N 270.716 0.843 0 40 CCAB COC(=O)CN1CCN(c2nc(C)ns2)CC1 81576681 HBPKQSITSICOGK-UHFFFAOYSA-N 256.331 0.142 0 40 CCAB C[C@@H](C(=O)N1CCO[C@@H](CC(=O)O)C1)n1cccn1 91292750 UCFHLHNHKMRBFH-UWVGGRQHSA-N 267.285 0.146 0 40 CCAB COCCOc1ncccc1C(=O)N[C@@H]1CC(=O)N(C)C1 69488950 NYUPBCXJFDLTBL-SNVBAGLBSA-N 293.323 0.067 0 40 CCAB Cn1cc(CN2CCO[C@H](Cn3cccn3)C2)cn1 69414763 UVHOOEHZCIBLMW-ZDUSSCGKSA-N 261.329 0.518 0 40 CCAB CCO[C@@H](C)C(=O)N1CCN(CC(C)(C)O)CC1 69917718 MEMXGWSPIQJBMK-NSHDSACASA-N 258.362 0.327 0 40 CCAB Cn1cccc1C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 72268984 YIHFKYOCLBECHD-OCCSQVGLSA-N 277.368 0.696 0 40 CCAB CN(C)S(=O)(=O)N[C@@H](CCO)c1cccs1 89319496 NCHGEKZCFPIJET-QMMMGPOBSA-N 264.372 0.568 0 40 CCAB COc1ccccc1OCC(=O)N1CC(C)(O)C1 89644883 IIWQIPDNHWURTN-UHFFFAOYSA-N 251.282 0.667 0 40 CCAB O=C(C1CC=CC1)N1CCC[C@H](N2CCNC2=O)C1 76962764 PVEGDJZKRLWJCX-LBPRGKRZSA-N 263.341 0.969 0 40 CCAB CCN(CC)Cc1cc(=O)n2c(n1)CNCCC2 306135158 OJMYNUFGHLAOMU-UHFFFAOYSA-N 250.346 0.578 0 40 CCAB COC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)c1cc[nH]n1 189889267 VJOUVVBIGIFTDL-YWVKMMECSA-N 263.297 0.823 0 40 CCAB COCCCNc1ccc(C(=O)O)cc1S(N)(=O)=O 217403618 RFLDQYRJAZREKJ-UHFFFAOYSA-N 288.325 0.481 0 40 CCAB Cn1c(=O)[nH]cc(C(=O)NCCc2ccccc2)c1=O 75172474 IETBLMBPBKWHQW-UHFFFAOYSA-N 273.292 0.046 0 40 CCAB CC(=O)NCC1CCN(Cc2nnc(C)o2)CC1 47771921 GEZZERWMSVOXGI-UHFFFAOYSA-N 252.318 0.726 0 40 CCAB C[C@@H](Cn1cccn1)N[C@H](C)C(=O)N1CCOCC1 47944475 RWRDUVJIDOEWJO-NWDGAFQWSA-N 266.345 0.109 0 40 CCAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1 43753746 HBXBVPGYGGGNQS-FRTGSEIKSA-N 273.288 0.164 0 40 CCAB Cc1nc(=NC(=O)[C@@H](C)OC[C@@H]2CCCO2)s[nH]1 332283719 FWUVKWILBNGYBH-APPZFPTMSA-N 271.342 0.791 0 40 CCAB O=C(NC[C@H](O)c1ccc(F)cc1)[C@@H]1CCCN1 95097973 QQZBAEQWKFAMRF-RYUDHWBXSA-N 252.289 0.727 0 40 CCAB Cn1cc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)nn1 96103673 SRWUZTMGUAUMCB-UHFFFAOYSA-N 271.280 0.353 0 40 CCAB CCc1cc(C(=O)N2CC[C@](C)(C(=O)OC)C2)[nH]n1 96470934 BIBNWLODJHQPFK-ZDUSSCGKSA-N 265.313 0.997 0 40 CCAB Cn1nccc1C(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 96245030 JJKVBEUNOLPXIK-NEPJUHHUSA-N 288.351 0.361 0 40 CCAB CCS(=O)(=O)[C@@H](CO)[C@H](O)c1cccc(C)c1 96522022 WKMFYSIPUSQETD-NWDGAFQWSA-N 258.339 0.824 0 40 CCAB COC[C@@H]1CCS(=O)(=O)C12CN(c1ncccn1)C2 247833797 IKUCXYLIESVPSP-JTQLQIEISA-N 283.353 0.117 0 40 CCAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccc(C)s2)C1 257234895 GVMSTNYHKYBHGU-LLVKDONJSA-N 295.408 0.806 0 40 CCAB CO[C@@H]1CCCC[C@@H](NC(=O)c2cnc(C)cn2)[C@H]1O 257221834 DQSFYMRITMKBRA-RAIGVLPGSA-N 279.340 0.833 0 40 CCAB Cc1cn[nH]c1[C@@H]1CCN(C(=O)CN2CCCC2=O)C1 257267973 MJTAAEOLEIXQBV-LLVKDONJSA-N 276.340 0.656 0 40 CCAB O=C(c1ccc(=O)[nH]n1)N1CCNC[C@@H]1c1ccccc1 299851113 XEZQHXWDKMFFMY-CYBMUJFWSA-N 284.319 0.557 0 40 CCAB CO[C@H]1CN(C(=O)CCCCN)CC[C@@]12CCCO2 257257553 KQCMLTHVQJBNJA-JSGCOSHPSA-N 270.373 0.912 0 40 CCAB CNCC1(O)CCN(c2cccc3nccn23)CC1 257260916 LFAZWXRXQDOHRG-UHFFFAOYSA-N 260.341 0.885 0 40 CCAB Cc1nnc(NC(=O)c2ccc(-n3cncn3)nn2)s1 96097864 VRPCZNMIFXENIQ-UHFFFAOYSA-N 288.296 0.470 0 40 CCAB Cc1ccc(CN([C@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)cc1 575421924 TWFQTHGRFKLOBS-KBPBESRZSA-N 298.408 0.432 0 40 CCAB Cc1cc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)ccc1F 585286050 ICNGNVXRXBJJHE-UPJWGTAASA-N 283.299 0.327 0 40 CCAB Cc1ccsc1[C@H](O)CNC(=O)CN1C(=O)CCC1=O 75155218 FJZZILYCUASMRY-SECBINFHSA-N 296.348 0.355 0 40 CCAB COc1ccc(-n2cc(CNC(=O)c3cc[nH]n3)nn2)cc1 79070146 GMYJCECKDKBFIZ-UHFFFAOYSA-N 298.306 0.929 0 40 CCAB CNC(=O)Cc1noc(-c2cccc(-n3cccn3)n2)n1 79106608 BPNZTTKVBVRWCT-UHFFFAOYSA-N 284.279 0.606 0 40 CCAB O=C(O)CNC(=O)c1ccc(Cn2cncn2)cc1 84404935 RAZBMOGBQSCAGB-UHFFFAOYSA-N 260.253 0.141 0 40 CCAB CC1=C[C@H](O)CN2C(=O)O[C@H](/C=C/C=C/[C@H](C)O)[C@@H]12 1772591021 BESRALYTNWDJSD-LNAFRELRSA-N 265.309 0.990 0 40 CCAB CCS[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2cncnc21 5743322 HRCCURJNTUXVFQ-GUDRVLHUSA-N 296.352 0.199 0 40 CCAB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2Cc1ccco1 12176173 MRPJLHKSWOSHIB-DTWKUNHWSA-N 272.351 0.135 0 40 CCAB COC(=O)[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)c1ccccc1N 19576120 HVNRCKJSKQMPTR-IMSIIYSGSA-N 277.276 0.961 0 40 CCAB CS(=O)(=O)NC[C@H](c1ccco1)N1CCSCC1 253404622 RFGDICMPNPMSOO-SNVBAGLBSA-N 290.410 0.919 0 40 CCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1 4504590 JIAWTLBZFKWIMM-JTQLQIEISA-N 257.286 0.743 0 40 CCAB C[C@@H]1CN(CC(=O)Nc2sccc2C(N)=O)CCO1 22357565 FGPPOEVPFYKLPY-MRVPVSSYSA-N 283.353 0.506 0 40 CCAB CCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9513449 KJCXUHHVAWJQIE-UHFFFAOYSA-N 297.380 0.722 0 40 CCAB Cc1cc(CN2CCN(C(=O)N(C)C)CC2)on1 30968822 RVRPHIUDTISZEI-UHFFFAOYSA-N 252.318 0.782 0 40 CCAB Cn1cnc(C(=O)N2C[C@@H]3CC[C@H](C2)C3(F)F)n1 1565552545 ZHJUFVFESJUJLJ-OCAPTIKFSA-N 256.256 0.932 0 40 CCAB CN(C)[C@H]1COC2(CCN(C(=O)c3cc[nH]n3)CC2)C1 2055841011 CMRINAAINCDDDC-LLVKDONJSA-N 278.356 0.735 0 40 CCAB CC(C)Oc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cn1 40523582 QBFVQFGHOSYJEU-LLVKDONJSA-N 298.364 0.786 0 40 CCAB O[C@@H](CN1CCN(c2nccs2)CC1)Cn1cccn1 51533882 NUBCJIBOYKNSOJ-LBPRGKRZSA-N 293.396 0.523 0 40 CCAB O=C(NCCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 32768041 FHIALTPBWOPQHZ-GFCCVEGCSA-N 267.350 0.780 0 40 CCAB CONC(=O)CS(=O)(=O)CCCc1ccccc1 32635585 BIGKMXJTRWCXGX-UHFFFAOYSA-N 271.338 0.712 0 40 CCAB Cc1c(C(=O)OCC(=O)N2CCCC2=O)cnn1C 22285134 WICWXFRDMJQCTI-UHFFFAOYSA-N 265.269 0.034 0 40 CCAB O=C(CCn1cncn1)N1CCN(Cc2ccco2)CC1 41841263 DIEHSDCVKSDKHA-UHFFFAOYSA-N 289.339 0.606 0 40 CCAB CCOC(=O)N1CCN(C(=O)c2cnn(C)c2C)CC1 54455008 NQWWYWFCGWFRGJ-UHFFFAOYSA-N 280.328 0.643 0 40 CCAB O=C(N[C@H]1CCCCNC1=O)c1ccc(=O)oc1 485588 KHDKNGHCAJDKHR-VIFPVBQESA-N 250.254 0.038 0 40 CCAB Cn1ccnc1C(=O)N[C@H]1CCCCC[C@@H]1C(N)=O 79097456 LTLLDFZXHBPOCA-UWVGGRQHSA-N 264.329 0.584 0 40 CCAB CN(CCOc1ccccc1F)C(=O)[C@@H]1CNCCO1 43709931 LRMSMJPTIILBRD-ZDUSSCGKSA-N 282.315 0.651 0 40 CCAB COCCCNC(=O)C(=O)NCc1cccs1 4498208 HMKZVUOYTLVJJK-UHFFFAOYSA-N 256.327 0.517 0 40 CCAB CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@H](O)[C@H]2O1 4543886 NFHXOQDPQIQPKT-SREGZZRCSA-N 260.286 0.377 0 40 CCAB CCOC(=O)[C@@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1 35176196 MQUXTLXLGWJAQZ-SNVBAGLBSA-N 295.339 0.396 0 40 CCAB CCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1 10041202 JEWUJDQMCIFGKA-SNVBAGLBSA-N 270.354 0.880 0 40 CCAB C[C@@H](NC(=O)c1ccoc1)C(=O)NC[C@@H]1CCOC1 44977666 GXFNIOGWBPVLQE-ZJUUUORDSA-N 266.297 0.551 0 40 CCAB CC(=O)NCCNC(=O)c1ccc(Cn2cccn2)cc1 27671972 NGRZQKPZIGQCJW-UHFFFAOYSA-N 286.335 0.797 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(C)c(F)c1 9982457 KDDQSANOQUEYDT-VIFPVBQESA-N 268.288 0.960 0 40 CCAB CCC[C@@H](C)NC(=O)CN1CCC[C@H]1C(=O)N(C)C 36420490 PLLCIVRVHHOVMI-NEPJUHHUSA-N 269.389 0.844 0 40 CCAB Cc1ncsc1C(=O)N(C)CC(=O)NC1CC1 46763825 KDTVTARHIACFAG-UHFFFAOYSA-N 253.327 0.802 0 40 CCAB C[C@H]1CN(CC(=O)NC(=O)NC2CCCC2)C[C@H](C)O1 12601244 MKVPDFWAQJEXFX-QWRGUYRKSA-N 283.372 0.864 0 40 CCAB CON(C)C(=O)[C@@H]1CCCN(C(=O)NC(C)C)C1 47048220 ORNWZPBWHNYSPJ-SNVBAGLBSA-N 257.334 0.836 0 40 CCAB C[C@@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)NC1=O 37337618 OQHGRSPHGLZSRG-LBPRGKRZSA-N 267.306 0.394 0 40 CCAB Cn1ncc(C(=O)O)c1C(=O)NCc1cccnc1 12397425 YSLKXLVFFGTQMM-UHFFFAOYSA-N 260.253 0.443 0 40 CCAB O=C(c1nc(-c2cccnc2)no1)N1CCC(O)CC1 12391640 ROKIRJDAOWBZMT-UHFFFAOYSA-N 274.280 0.729 0 40 CCAB CN1CCC(NC(=O)COCC(F)(F)F)CC1 48343610 JGXOHCVDKFUHBC-UHFFFAOYSA-N 254.252 0.776 0 40 CCAB Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)NCc1ccco1 23142010 BEIIEKRJEVIXSM-UHFFFAOYSA-N 291.307 0.224 0 40 CCAB CCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(N)=O)s1 48665544 HPTBYCYXLWWZHF-SECBINFHSA-N 288.394 0.949 0 40 CCAB C[C@@H](C(=O)Nc1ccccc1)N1CCN(CCO)CC1 38536818 GCKUQYBMYGZQCK-ZDUSSCGKSA-N 277.368 0.624 0 40 CCAB CNC[C@H]1CCN(S(=O)(=O)c2c(C)noc2C)C1 71144722 GEFSZAOQLKDZCP-SNVBAGLBSA-N 273.358 0.521 0 40 CCAB CCOC(=O)CCCCCN1CCNC(=O)[C@@H]1C 71293477 SSEAEZPLAPMTKE-NSHDSACASA-N 256.346 0.930 0 40 CCAB COCCN(CC(=O)O)C(=O)c1ccc2c(c1)CCO2 49606370 GOGGOOFVPVTRKI-UHFFFAOYSA-N 279.292 0.795 0 40 CCAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C)nc1C 6527428 KEPQJYKDTBDUKU-JTQLQIEISA-N 280.353 0.694 0 40 CCAB Cc1noc(C)c1C(=O)OCC(=O)N1CCOCC1 6938552 ZJSVLEZUNUDJEY-UHFFFAOYSA-N 268.269 0.307 0 40 CCAB Cc1ccc(S(=O)(=O)NC[C@H](N)[C@H](C)O)c(Cl)c1 80738800 NXJNJOUFJNGFCM-WPRPVWTQSA-N 292.788 0.635 0 40 CCAB O=C(c1ccc(=O)[nH]c1)N1CCC(Nc2cccnn2)CC1 71860391 DDDCHGZRCZDRKG-UHFFFAOYSA-N 299.334 0.882 0 40 CCAB COC(=O)c1cn(CC(=O)N2[C@H](C)CCC[C@H]2C)nn1 69587303 HGAVSDXZNPTAEL-NXEZZACHSA-N 280.328 0.854 0 40 CCAB CN(CCC(=O)O)C(=O)c1cccc2c1OCO2 82242453 AMMCUHJTDIEAMT-UHFFFAOYSA-N 251.238 0.962 0 40 CCAB C[C@@H](O)CN1CCN(CCC(=O)NC(C)(C)C)CC1 69950537 FGPGBSINIHUQLO-GFCCVEGCSA-N 271.405 0.290 0 40 CCAB CN1CCc2ncnc(N3CCC(n4cncn4)CC3)c2C1 65474748 IYRYMOYYHJNYOX-UHFFFAOYSA-N 299.382 0.898 0 40 CCAB CCN(C)S(=O)(=O)NC[C@](C)(O)c1ccsc1 95433181 DGHWIMWERYFPPB-JTQLQIEISA-N 278.399 0.742 0 40 CCAB in-vitro CCOCCN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O 84801334 LDVCQINEZJWUOV-CYBMUJFWSA-N 269.345 0.428 0 40 CCAB O=C(C[C@H]1CCCCO1)NCCCc1n[nH]c(=O)[nH]1 88392954 IOYINKNQSOTNGG-SECBINFHSA-N 268.317 0.106 0 40 CCAB O=C(O)[C@@H]1COCCN1C(=O)CC[C@H]1CCCO1 88374808 RFCPJUXNKNWYNJ-ZJUUUORDSA-N 257.286 0.258 0 40 CCAB Cc1ccc(N2C(=O)N(CC(N)=O)C(=O)[C@H]2C)cc1 9910490 AJDYEERHFLTPPK-SECBINFHSA-N 261.281 0.637 0 40 CCAB Cn1cc(N2CCC[C@H](Sc3cn[nH]n3)C2=O)cn1 89755866 WJKMAFOYPPLJNM-VIFPVBQESA-N 278.341 0.826 0 40 CCAB CCCNC(=O)CN1CCN(c2nc(CC)ns2)CC1 76063589 QZZDHJGFGBVKPV-UHFFFAOYSA-N 297.428 0.749 0 40 CCAB COCCCNC(=O)Cn1nc(-c2ccco2)ccc1=O 61720519 NGBLEKPAFBYSRW-UHFFFAOYSA-N 291.307 0.656 0 40 CCAB CS(=O)(=O)N1CC[C@H]2[C@H]1CCN2Cc1cccnc1 503880663 UTMJANHNYCYAJI-QWHCGFSZSA-N 281.381 0.690 0 40 CCAB CCOC(=O)C1CCN(C(=O)c2cnsn2)CC1 35175403 QZPXBBMQBMTHTM-UHFFFAOYSA-N 269.326 0.953 0 40 CCAB N[C@@H]1C[C@H](CO)N(C(=O)OCc2ccccc2)C1 39952212 JOOCDHCBMLBIIN-VXGBXAGGSA-N 250.298 0.717 0 40 CCAB Cc1cc(S(N)(=O)=O)ccc1N1CCCC1=O 38755331 NWVNWSSTAZFDDJ-UHFFFAOYSA-N 254.311 0.769 0 40 CCAB Cc1cc(N2CCO[C@H](c3ccc(C(N)=O)cn3)C2)ncn1 72388001 MKTNHLHVFFIVGV-ZDUSSCGKSA-N 299.334 0.857 0 40 CCAB CC(=O)NCCOCCn1c(=O)oc2ccccc21 72343047 VGOCUOLCCMHLID-UHFFFAOYSA-N 264.281 0.747 0 40 CCAB CCN(C(C)=O)[C@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 79417954 BDDXTFXJTCXMQO-STQMWFEESA-N 269.389 0.829 0 40 CCAB CN1CC[C@@H](C(=O)N(C)c2cccnc2N(C)C)CC1=O 79724636 BCWOPZJNLUHLBI-LLVKDONJSA-N 290.367 0.979 0 40 CCAB CN(C)S(=O)(=O)c1ccc(CNCCO)cc1 72207461 XKQCBDAIFVHDDL-UHFFFAOYSA-N 258.343 0.019 0 40 CCAB O=C(c1ccsc1)N1CC[C@@H](N2C(=O)COC2=O)C1 225698731 QSFBSVRCSUWNOX-SECBINFHSA-N 280.305 0.941 0 40 CCAB CC(C)CCNC(=O)CSc1nncc(O)n1 82086866 VKKNEWOVCAZCSD-UHFFFAOYSA-N 256.331 0.832 0 40 CCAB NC[C@H]1CCN(c2c(F)cccc2F)S1(=O)=O 222544236 TZVPFSNGGBUUIH-SSDOTTSWSA-N 262.281 0.832 0 40 CCAB O=C(NCc1cnc2n1CCN([C@H]1CCOC1)C2)C1CC1 96201184 SSHFTMQQEKCFJK-LBPRGKRZSA-N 290.367 0.514 0 40 CCAB COc1ccc(S(=O)(=O)NC[C@@H]2CO2)cc1OC 95096924 FXXCIWJYCLQXNE-MRVPVSSYSA-N 273.310 0.381 0 40 CCAB O=C([C@@H]1COC2(CCNCC2)C1)N1CCOCC1 96224888 YVZLPRNKGYYAFZ-NSHDSACASA-N 254.330 0.004 0 40 CCAB Nc1noc(CCNC(=O)[C@H]2COc3ccccc32)n1 96449849 BDSCCKDZKFLZDK-VIFPVBQESA-N 274.280 0.487 0 40 CCAB CN1Cc2cncn2[C@H](C(=O)NCc2ccco2)C1 248131436 NFKWLRCVDCCETP-LBPRGKRZSA-N 260.297 0.779 0 40 CCAB CC(=O)NC[C@@H]1C[C@H]2Oc3ccccc3N[C@H]2[C@@H]1O 257314863 UYVOJFGQYBYUKN-KQURDKLPSA-N 262.309 0.745 0 40 CCAB CSCC(C)(C)C(=O)Nc1nnc(S(C)(=O)=O)[nH]1 252480203 BXXBOMIYDAAKQQ-UHFFFAOYSA-N 292.386 0.536 0 40 CCAB O=C(c1cnn2c1CCCC2)N1CC[C@@](F)(C(=O)O)C1 262690535 BJZFPFMQXIQRPO-ZDUSSCGKSA-N 281.287 0.858 0 40 CCAB O=C(O)C[C@@H]1COCCN1C(=O)CCC1CCOCC1 263343625 YIFQRGVPCQQKBA-GFCCVEGCSA-N 285.340 0.895 0 40 CCAB Cn1cc(-c2noc(CNC(=O)c3cccn3C)n2)cn1 390830222 JPUYPSVVHZNXOT-UHFFFAOYSA-N 286.295 0.739 0 40 CCAB CCN(C)CCNC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 65403854 KHIIENNRUALRFN-GFCCVEGCSA-N 269.389 0.559 0 40 CCAB Cc1ccc2cc(C(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)[nH]c2c1 585286537 ZQEZDIBUQSQIJH-MCIONIFRSA-N 290.319 0.327 0 40 CCAB CC1CCN([C@H](C)CNC(=O)c2nccnc2N)CC1 49401209 CZKNRHWZPHOWNJ-LLVKDONJSA-N 277.372 0.909 0 40 CCAB C[C@@H](C(=O)O)N1CCN(C(=O)Cc2ccccc2F)CC1 51638978 PRGUOGWZEOPNTN-NSHDSACASA-N 294.326 0.986 0 40 CCAB O=C([C@@H]1CCOC1)N1CCN(c2nccs2)C(=O)C1 1565521814 BMLZYHHFQLXKFZ-SECBINFHSA-N 281.337 0.355 0 40 CCAB CN(C)CCCNC(=O)C(=O)Nc1cccc2nonc12 13690109 VDMKDRPPIQPOSG-UHFFFAOYSA-N 291.311 0.229 0 40 CCAB CCOC(=O)C1CCN(Cn2nc(O)ccc2=O)CC1 19787873 JGRMNQAAQQRGEK-UHFFFAOYSA-N 281.312 0.182 0 40 CCAB O=C([C@@H]1CCCO1)N1CCc2nc3ccccn3c(=O)c2C1 238879005 OTVRMPYVFZQIFF-ZDUSSCGKSA-N 299.330 0.758 0 40 CCAB Cn1c(SCC(=O)NC(N)=O)nnc1C(F)(F)F 7198046 REQSIYLYDRWCHE-UHFFFAOYSA-N 283.235 0.121 0 40 CCAB CCOC(=O)[C@H]1CS[C@@H](c2c(CO)cnc(C)c2O)N1 13214967 LHRDSMYOJHQUCW-SKDRFNHKSA-N 298.364 0.855 0 40 CCAB CCN=c1cc(C)nc(N2CCN(c3cnccn3)CC2)[nH]1 1889085257 VCRGBNDGTYNKGA-UHFFFAOYSA-N 299.382 0.755 0 40 CCAB Cc1nc(N2CC(n3nccn3)C2)c2cnn(C)c2n1 1889136257 PJTNIOLXAYWSEK-UHFFFAOYSA-N 270.300 0.325 0 40 CCAB CCOc1nccn2c(CNC(=O)c3cccnc3)nnc12 238810022 ABQWCTWPVVBCFR-UHFFFAOYSA-N 298.306 0.848 0 40 CCAB Cc1cc(C(=O)NCc2cn(CC(=O)O)nn2)sc1C 167236587 NPGNKCYGOQWEFX-UHFFFAOYSA-N 294.336 0.971 0 40 CCAB COCC[C@](C)(O)CNC(=O)COc1cccc(OC)c1 266565175 RIYYOSXPYJQTNH-HNNXBMFYSA-N 297.351 0.978 0 40 CCAB COc1ccc(CNC(=O)C(=O)NCC(OC)OC)cc1 9913880 PPEUTAQTZQWTIN-UHFFFAOYSA-N 296.323 0.047 0 40 CCAB O=C(Cn1nc(C2CC2)ccc1=O)NC[C@H]1CCCO1 575621625 ZUDGCHPEKZHZML-LLVKDONJSA-N 277.324 0.416 0 40 CCAB CN1CCN(C(=O)C(=O)Nc2cccc3ncccc23)CC1 20647643 PDEBBHZIHAWPNB-UHFFFAOYSA-N 298.346 0.947 0 40 CCAB CN1CCN(c2c(NCc3ccccn3)c(=O)c2=O)CC1 101681885 INDGCORCWXONBR-UHFFFAOYSA-N 286.335 0.042 0 40 CCAB NC(=O)c1ccsc1NC(=O)CN1CCC[C@H](O)C1 32652182 BROUFCVBPDRZSG-QMMMGPOBSA-N 283.353 0.242 0 40 CCAB CC(C)[C@@H](C)NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102402441 CTSWURCRDDZUEP-GJKBLCTNSA-N 290.363 0.954 0 40 CCAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cn1cncn1 32997842 BEFUZXKKIVRWFP-UHFFFAOYSA-N 298.306 0.173 0 40 CCAB CCCn1c(SCc2ccn(C)c(=O)c2)n[nH]c1=O 42090008 VPPJRGQTECUZCL-UHFFFAOYSA-N 280.353 0.972 0 40 CCAB Cc1cc(NC(=O)c2nccnc2C(=O)O)n(C)n1 1032542 SZHKBXXHVWQNLU-UHFFFAOYSA-N 261.241 0.469 0 40 CCAB Cc1cc(C(=O)NC2(C(N)=O)CCCCC2)on1 72272628 KWQWLCNWLSKNRE-UHFFFAOYSA-N 251.286 0.901 0 40 CCAB O=C(N[C@@H]1CC(=O)N(C2CC2)C1)N1CCN(C2CC2)CC1 79057054 GBVFVRRFEFKMDT-LLVKDONJSA-N 292.383 0.239 0 40 CCAB Cc1cc(C)n(C2CN(CCC(=O)N3CCOCC3)C2)n1 72268749 SWWZVSZDTYYARH-UHFFFAOYSA-N 292.383 0.606 0 40 CCAB COc1ccc2c(c1OC)C(=O)N(c1ncn[nH]1)C2=O 2744227 HGDIFVXZATUYHZ-UHFFFAOYSA-N 274.236 0.623 0 40 CCAB CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1 3888745 RRUSSPCTEKRTSC-UHFFFAOYSA-N 288.325 0.039 0 40 CCAB CN(C(=O)c1ccnc(Cl)c1)[C@H]1CCS(=O)(=O)C1 35180201 BWZYKICMYRQSHW-VIFPVBQESA-N 288.756 0.994 0 40 CCAB CO[C@@H](C(=O)N1CCS(=O)CC1)c1ccccc1 108273816 VZHXNPRLFNPJQI-GFCCVEGCSA-N 267.350 0.965 0 40 CCAB C[C@H](C(=O)NC(C)(C)C)N1CCN(c2cnccn2)CC1 58007378 UHQUYTVHMCHBRZ-GFCCVEGCSA-N 291.399 0.902 0 40 CCAB CCCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C 2097615 UTJMEQMVFXHYKE-UHFFFAOYSA-N 265.317 0.655 0 40 CCAB biogenic CCN(C(=O)c1ccc2c(c1)OCO2)[C@H]1CC(=O)NC1=O 58203524 IBYNOYSWWTWNGP-VIFPVBQESA-N 290.275 0.293 0 40 CCAB CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O 58305667 UVBBZNHKPZWSGP-CQSZACIVSA-N 293.298 0.681 0 40 CCAB C[C@H](NC(=O)Cc1ccccc1F)C(=O)N1CCOCC1 58357263 ADDIMQLSTGGLBF-NSHDSACASA-N 294.326 0.732 0 40 CCAB CN(C)C(=O)NCCNC(=O)NCc1ccco1 96004462 UPJFQWWKDXTOCD-UHFFFAOYSA-N 254.290 0.350 0 40 CCAB O=C1[C@H]2C(O)[C@H]3C(=O)[C@@H]4[C@H]5C=C[C@H]6C5C5[C@@H]([C@H]2[C@H]3[C@@H]54)[C@H]16 104291416 BUXVXPFIGQLURW-VTHYJLDWSA-N 268.312 0.531 0 40 CCAB CS(=O)(=O)NCCC(=O)NCC1(c2ccccc2)CC1 47669223 DLNSXYDXRACLQG-UHFFFAOYSA-N 296.392 0.774 0 40 CCAB O=C1CN(C(=O)Nc2cccnc2-n2cccn2)CCN1 48199135 JPNUUOZALJUZBZ-UHFFFAOYSA-N 286.295 0.231 0 40 CCAB CN(CC(N)=O)C(=O)CCc1c(F)cccc1F 48233562 YOMYKYFGZDKBNO-UHFFFAOYSA-N 256.252 0.841 0 40 CCAB CC(C)(C)OC(=O)N1CCN(C(=S)NN)CC1 38478400 LLHIBNJSCYSEHM-UHFFFAOYSA-N 260.363 0.287 0 40 CCAB CC(C)NC(=O)CN(C)S(=O)(=O)c1cccc(F)c1 9459970 LHIVFDYMIWMXSO-UHFFFAOYSA-N 288.344 0.971 0 40 CCAB CCCCNC(=O)CN1C(=O)NC2(CCCC2)C1=O 5292949 RPDPAOIOQQBEOU-UHFFFAOYSA-N 267.329 0.767 0 40 CCAB NS(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1 65429371 WNYYPECKSPIGEG-UHFFFAOYSA-N 283.353 0.084 0 40 CCAB COc1cccc(F)c1[C@H](C)NC(=O)Cn1cnnn1 96425686 HWNDTWINIZZXMH-QMMMGPOBSA-N 279.275 0.698 0 40 CCAB O=C1CN(Cc2nc(O)c3cc(Cl)ccc3n2)CCN1 15479780 JWBYCOHHVHRXBK-UHFFFAOYSA-N 292.726 0.921 0 40 CCAB C[C@H](NS(N)(=O)=O)c1cccc(N2CCOC2=O)c1 68688074 ZRYDFKKSSXWVEA-QMMMGPOBSA-N 285.325 0.497 0 40 CCAB C[C@@H](Cn1cccn1)NCC(=O)N1CCO[C@H](C)C1 69437943 ISDZRYHCUOLHBN-NWDGAFQWSA-N 266.345 0.109 0 40 CCAB CS(=O)(=O)CCN[C@@H]1CCCN(c2cccnn2)C1 69815242 MRWBSBLSEGRLBQ-LLVKDONJSA-N 284.385 0.080 0 40 CCAB CN(C[C@H]1COc2ccccc2O1)c1ccc2nnnn2n1 8724775 DTYPKIFFBWVOGC-JTQLQIEISA-N 298.306 0.796 0 40 CCAB O=S(=O)(N1CCOCC1)N1CCC[C@H]2CCC[C@H]21 89817859 DRKHIDABFTZDAI-VXGBXAGGSA-N 274.386 0.828 0 40 CCAB CNC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C)C2)cn1C 26744966 JUBYUILRHRANHM-JTQLQIEISA-N 299.396 0.805 0 40 CCAB C[C@@H](NCc1cnc(N2CCCC2)nc1)C(=O)O 62717839 DUCCQYDCQLPMQX-SECBINFHSA-N 250.302 0.640 0 40 CCAB O=C(CN1CCC(O)CC1)NC(=O)NCc1ccccc1 32664878 XWLGVXHKZYNKJI-UHFFFAOYSA-N 291.351 0.469 0 40 CCAB NCC(=O)NC[C@H]1CCN(C(=O)OCc2ccccc2)C1 79392801 JFFOXQFCHFLFIP-CYBMUJFWSA-N 291.351 0.720 0 40 CCAB CC(C)OC[C@H](O)CN1CCN(CCN2CCCC2)CC1 71279494 QZHSIIXTBFCYMX-MRXNPFEDSA-N 299.459 0.486 0 40 CCAB C[C@H](N)C(=O)N1CC[C@H](N(C)C(=O)OC(C)(C)C)C1 79409518 BNKZLILNRMCUAU-UWVGGRQHSA-N 271.361 0.801 0 40 CCAB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1 218562392 FZMZECCPMXHUAZ-DMDPSCGWSA-N 283.349 0.542 0 40 CCAB CN(C)c1nccc(C2CN(Cc3cnn(C)c3)C2)n1 72385836 ZBLCLGWPSFGPTI-UHFFFAOYSA-N 272.356 0.876 0 40 CCAB CC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccc(C)cc1)C2 36358416 LJUSUNPIVJIRAB-UHFFFAOYSA-N 286.291 0.931 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(Cc2cncn2C)CCO1 72379857 YUVUIVDTIQQHCR-CYBMUJFWSA-N 266.345 0.099 0 40 CCAB CN(C)C(=O)[C@@]1(C)CN(C(=O)c2ccncc2)CCO1 72355825 ROWAORFYCBYUGS-CQSZACIVSA-N 277.324 0.401 0 40 CCAB NC(=O)CN1CCCN(C(=O)c2ccc(F)cc2F)CC1 63760051 QAABVZSYXVAUBL-UHFFFAOYSA-N 297.305 0.598 0 40 CCAB Cn1ccc(C(=O)NCC(=O)NC2CCCC2)n1 222280501 YLXBNSFBQOECSR-UHFFFAOYSA-N 250.302 0.209 0 40 CCAB O=C(NCc1ccco1)[C@@H]1CSc2nccc(=O)n2C1 85473971 CEFWDHYWRPMWKL-VIFPVBQESA-N 291.332 0.875 0 40 CCAB COCCNC(=O)NCCc1csc(-n2cccn2)n1 90609537 IOEOUWVCRYMZQC-UHFFFAOYSA-N 295.368 0.817 0 40 CCAB CNC(=O)[C@H]1CN(C(=O)CC2=CCCCC2)CCO1 96500899 BFEAHTBJUCQMNI-GFCCVEGCSA-N 266.341 0.850 0 40 CCAB CN1C(=O)[C@]2(CCN(CC(=O)O)C2)c2ccccc21 96244814 UNBWOYGVSAXHLQ-AWEZNQCLSA-N 260.293 0.691 0 40 CCAB COC[C@@H]1CN(c2cc(OC)ncn2)Cc2cncn2C1 96216749 MARNXJHQOWOJOR-LLVKDONJSA-N 289.339 0.965 0 40 CCAB NC(=O)NC(=O)CCCN1CCO[C@@H](c2nccs2)C1 97200099 MWWLNAAJRSJXHW-SECBINFHSA-N 298.368 0.492 0 40 CCAB CC(C)Oc1ncnc2c1CCN(S(C)(=O)=O)CC2 96255656 HMJOVCGAQQAHQI-UHFFFAOYSA-N 285.369 0.624 0 40 CCAB CC(C)CN1Cc2[nH]nc(C(=O)N3CCOCC3)c2C1 96066704 VTTRLFSJKGMZJR-UHFFFAOYSA-N 278.356 0.854 0 40 CCAB COCCN1C(=O)CCC12CCN(C(=O)COC)CC2 96228071 MPOVZZTUAVWJBE-UHFFFAOYSA-N 284.356 0.263 0 40 CCAB Cc1nc(NC(=O)CNC(=O)c2ccn(C)n2)sc1C 96192327 AHZZBNIOOJYTOY-UHFFFAOYSA-N 293.352 0.862 0 40 CCAB CCCn1cc(N)c(C(=O)NCCCN2CCOCC2)n1 685936540 DVUFNGWYCRKNMZ-UHFFFAOYSA-N 295.387 0.327 0 40 CCAB CN1C(=O)N[C@](C)(Cc2ccc3c(c2)OCO3)C1=O 66409250 ICHQTRORCQCOQZ-CYBMUJFWSA-N 262.265 0.898 0 40 CCAB Cc1cc(N2CC(N3CCNC(=O)C3)C2)nc(C2CC2)n1 1165115909 PERKHSJDSDGOKB-UHFFFAOYSA-N 287.367 0.283 0 40 CCAB Cc1cccc(OCC(=O)N2CCNC(=O)C2)c1C 23418673 GNRCZDVKNMANKH-UHFFFAOYSA-N 262.309 0.641 0 40 CCAB C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1cccs1 44918020 IEERVUAKHFKXRZ-VIFPVBQESA-N 293.348 0.486 0 40 CCAB NC(=O)C(=O)NC[C@@H](O)c1ccc(-c2cccs2)o1 1775965970 NPBLTTUIKYYXSC-SSDOTTSWSA-N 280.305 0.643 0 40 CCAB CCOC(=O)[C@H](C)Nc1cccc(NC(=O)CO)c1 78728919 BIIFVTCMIAJSRP-VIFPVBQESA-N 266.297 0.981 0 40 CCAB CC(C)[C@H]1C(=O)NCCN1C(=O)NC[C@H]1CCCO1 78813421 RVYCNMHQVARQFG-MNOVXSKESA-N 269.345 0.331 0 40 CCAB CCOC(=O)[C@H](C)n1nnc(N2CCCCC2)n1 3138491 QPBNGXZZJBFBDJ-VIFPVBQESA-N 253.306 0.788 0 40 CCAB CC(C)Cc1c(N)[nH]c(NCCC[C@H](N)C(=O)O)nc1=O 5423802 BVEJPIWWMOWUNG-VIFPVBQESA-N 297.359 0.155 0 40 CCAB O=C([C@H]1CN(c2ncc(Cl)cn2)CCO1)N1CCCC1 1889095530 UZCMCQNECGEELF-LLVKDONJSA-N 296.758 0.958 0 40 CCAB CN(C)CCNC(=O)[C@@H]1COc2ccccc2O1 10111586 HTMRANFGRNCGSP-LBPRGKRZSA-N 250.298 0.504 0 40 CCAB COc1ccc(CN2CCN3C(=O)NC[C@H]3C2)cn1 77266454 HUBBRTDHELVSEU-NSHDSACASA-N 262.313 0.300 0 40 CCAB biogenic,in-vitro CN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)C3(F)CC3)C[C@@H]2C1 1614928177 ANRQNOZWBLXVSP-SDDRHHMPSA-N 298.358 0.830 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2CN1[C@H]1CCCNC1=O 1848827447 SXEIWBKFUWIHDY-STQMWFEESA-N 273.336 0.177 0 40 CCAB COc1ccc(C(=O)N2CC[C@H](N)C2)c(OC)c1 50228840 IPZSKYXLHWFPMZ-VIFPVBQESA-N 250.298 0.877 0 40 CCAB O=C(Cc1ccc2c(c1)OCO2)N1CCO[C@@H](CCO)C1 20920825 FYLMJHOCWRWEPN-LBPRGKRZSA-N 293.319 0.568 0 40 CCAB O=C1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1 22413187 HLQCYCCCDBCCRZ-UHFFFAOYSA-N 271.276 0.100 0 40 CCAB O=C1CN(C(=O)c2cc(Br)c[nH]2)CCN1 23420639 IUHFPSBGFXAEQD-UHFFFAOYSA-N 272.102 0.349 0 40 CCAB CCn1nnnc1SCC(=O)Nc1cc(C)on1 410546 LBBJXWHEGQNGHJ-UHFFFAOYSA-N 268.302 0.720 0 40 CCAB CN1C(=O)C(=Cc2cccn2C)C(=O)N(C)C1=S 555694 VMQMDVJHPCNPRW-UHFFFAOYSA-N 263.322 0.624 0 40 CCAB NC(=O)C1CCN(C(=O)Nc2nncs2)CC1 43130527 KRCSYKQTGYNNTQ-UHFFFAOYSA-N 255.303 0.267 0 40 CCAB Oc1ccccc1-n1cc(C(=S)N2CCOCC2)nn1 1417838 WLGVFVSUFPOUSP-UHFFFAOYSA-N 290.348 0.981 0 40 CCAB O=C1CC[C@]2(C(=O)NC[C@H]3CCCO3)SCCN12 24979765 ORTGRFXMIVXDNJ-BXKDBHETSA-N 270.354 0.347 0 40 CCAB CC(C)(C)CCS(=O)(=O)NCc1cc(C(N)=O)no1 79105610 IDHNLHOHNWFSIL-UHFFFAOYSA-N 289.357 0.629 0 40 CCAB CCOC(=O)N[C@@]1(C(F)(F)F)N=C2SCCN2C1=O 79473595 WNWSUXOWERDCAO-QMMMGPOBSA-N 297.258 0.936 0 40 CCAB Cc1ccc(NC(=O)C[C@@H](NCCO)C(=O)O)cc1C 2703195 GAJLGWYEESIGHO-GFCCVEGCSA-N 280.324 0.667 0 40 CCAB COc1ccc(CCC(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)cc1 107287068 WJYKHZHVDJWFHN-YDHLFZDLSA-N 293.363 0.876 0 40 CCAB C=Cn1nnc(NC(=O)c2ccc3c(c2)OCO3)n1 10119618 QSUDCNUCVXFJIQ-UHFFFAOYSA-N 259.225 0.755 0 40 CCAB CC[C@@H](C)S(=O)(=O)NC(=O)CCn1cccn1 96010447 ZYZIMDXUOBZYMJ-SECBINFHSA-N 259.331 0.518 0 40 CCAB Nc1cccc(S(=O)(=O)N2CCC(CO)CC2)c1 36720937 WDVBQZLKGMHKMB-UHFFFAOYSA-N 270.354 0.662 0 40 CCAB in-vitro O[C@@H]1[C@@H]2CO[C@H](O2)[C@@H]2O[C@H](c3ccccc3)O[C@H]12 104034752 JOPKJLNPGQZOJZ-ZRFFIENRSA-N 250.250 0.585 0 40 CCAB CCCn1s/c(=N\C)n(CC(=O)OCC)c1=O 103693352 YBJOJSNTGSVRJX-LUAWRHEFSA-N 259.331 0.215 0 40 CCAB O=C(Cn1nc2ccccn2c1=O)N1CCSCC1 48261628 PEPKKPSRJMCHET-UHFFFAOYSA-N 278.337 0.071 0 40 CCAB CC(C)Cn1c(NC(C)C)nc2c1c(=O)n(C)c(=O)n2C 12232525 VJRQQDCZOMZDSV-UHFFFAOYSA-N 293.371 0.910 0 40 CCAB C[C@@H](OC(=O)/C=C/c1ccccn1)C(=O)N1CCNC1=O 47573893 KAEJQJCVEVTUIO-BRAIEQGRSA-N 289.291 0.578 0 40 CCAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)nn1 101257832 MSHNXRAUPZEPFG-OSTYVCCYSA-N 271.276 0.797 0 40 CCAB COc1ccc2[nH]c(C(=O)NCCN(C)C)cc(=O)c2c1 6265821 RFGWZIDACDHVRK-UHFFFAOYSA-N 289.335 0.828 0 40 CCAB NC(=O)Cn1cc(NC(=O)N2CCc3ccccc3C2)cn1 65553910 NZOAOQIVLGLTAX-UHFFFAOYSA-N 299.334 0.959 0 40 CCAB O=C(NCCN1CCCCCC1)[C@@H]1CCS(=O)(=O)C1 65575454 KMPZMNAJMGOGBG-GFCCVEGCSA-N 288.413 0.413 0 40 CCAB CC(C)NC(=O)N1CCN(C(=O)CN2CCCC2)CC1 71799379 XXFFHZSTQKBGOY-UHFFFAOYSA-N 282.388 0.344 0 40 CCAB CCCNC(=O)CNC(=O)Cn1nc(C)c(Cl)c1C 80210154 YEMWLSTWAJLYGF-UHFFFAOYSA-N 286.763 0.796 0 40 CCAB CC(=O)NCCC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 71864091 PTFRBVPHTMSCMO-CYBMUJFWSA-N 299.415 0.064 0 40 CCAB Cc1nnc(S[C@@H](C)C(=O)N2CCOCC2)n1C 7779229 CJBBSKIVAXAFLB-QMMMGPOBSA-N 270.358 0.463 0 40 CCAB Cc1nn(C)c(C)c1C(=O)NC[C@H](O)COCC(C)C 84008647 KQQPLRSEOYKIJX-LBPRGKRZSA-N 283.372 0.800 0 40 CCAB Cc1cc(C)n2nc(C(=O)Nc3cccn(C)c3=O)nc2n1 84109851 GKMQLNAVRLVCMI-UHFFFAOYSA-N 298.306 0.692 0 40 CCAB O=S(=O)(c1cc(F)c(F)c(F)c1)N1CC(CO)C1 97097297 BYFXGQWUGUEOPS-UHFFFAOYSA-N 281.255 0.717 0 40 CCAB O=C(NC[C@@]1(O)CCCc2ccccc21)c1ccc(=O)[nH]n1 72273430 FHTLUWPYTXONGI-INIZCTEOSA-N 299.330 0.724 0 40 CCAB O=S(=O)(C[C@H]1CCCCO1)N1CCN2CCC[C@@H]2C1 72277721 OCBUOGQLULCQLH-CHWSQXEVSA-N 288.413 0.665 0 40 CCAB CC(=O)NCC(=O)NC[C@@](C)(O)c1ccccc1Cl 97143406 YDXSCAMMYSYRDE-CYBMUJFWSA-N 284.743 0.800 0 40 CCAB CCN1CCC[C@@H]1CNS(=O)(=O)CC[C@@H]1CCCO1 97165423 GQAWOHNOYCVNMA-OLZOCXBDSA-N 290.429 0.959 0 40 CCAB Cc1cc(NC(=O)N2CCO[C@@H](C(N)=O)C2)cnc1Cl 75110164 OWFUISSBBHOGAN-SECBINFHSA-N 298.730 0.761 0 40 CCAB O=C(CCn1cccn1)NC[C@@H](O)Cc1ccccc1 89830131 JREVITCXVVHFOY-AWEZNQCLSA-N 273.336 0.993 0 40 CCAB COCCNC(=O)NC[C@H](O)Cc1ccccc1 70639413 QOXAAKAYLPNZTN-GFCCVEGCSA-N 252.314 0.536 0 40 CCAB COC(Cn1c(NN)nc2ccccc2c1=O)OC 408712736 MEHDHXVLAXBGCF-UHFFFAOYSA-N 264.285 0.301 0 40 CCAB COc1cc(Cn2cc(CCN)nn2)cc(OC)c1 36719722 SBXOPIJRYAXVQT-UHFFFAOYSA-N 262.313 0.845 0 40 CCAB CO[C@H](C)c1nsc(N[C@H]2CC(=O)N(C)C2=O)n1 252481855 CTYHESYLMMTDHO-RITPCOANSA-N 270.314 0.415 0 40 CCAB COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 218071475 YMHJIJLGGOWUDY-XQQFMLRXSA-N 285.365 0.143 0 40 CCAB Cc1ccccc1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21 217412592 SBDCJNORBUMVCU-KOLCDFICSA-N 282.390 0.855 0 40 CCAB COc1ccccc1N1C(=O)[C@H](OC)[C@@H]1C(=O)O 218275853 ARCXONOBVCWEKL-NXEZZACHSA-N 251.238 0.510 0 40 CCAB CNC(=O)[C@@H]1CN(C(C)C)CCN1Cc1cnn(C)c1 72367989 ARIKILNOMDJVST-ZDUSSCGKSA-N 279.388 0.061 0 40 CCAB Cn1cc(C(=O)N2CCC[C@@H]2c2cc(CO)[nH]n2)cn1 72386016 JYLAEMOOKBKHDC-GFCCVEGCSA-N 275.312 0.613 0 40 CCAB COc1ccccc1OCC(=O)N1CCO[C@@H](C(=O)O)C1 49864811 SMFJMFQXOSEVKC-GFCCVEGCSA-N 295.291 0.386 0 40 CCAB CCc1ncnc(N[C@@H]2CCCN(CCO)C2=O)c1F 133163018 KKERRZXDXUQRHH-SNVBAGLBSA-N 282.319 0.573 0 40 CCAB CC(C)[C@@H]1NC(=O)N(Cc2ccc(C(N)=O)cc2)C1=O 22184528 OQJMSKPZMNTJRR-NSHDSACASA-N 275.308 0.862 0 40 CCAB O=C(CN1CCO[C@@H]2CCCC[C@H]21)N1CCNC1=O 49068264 KVNWWUBBRANBCW-GHMZBOCLSA-N 267.329 0.182 0 40 CCAB COc1ccccc1OCC(=O)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468910 VAROYCQZDRZOCD-QJPTWQEYSA-N 295.335 0.322 0 40 CCAB CC(C)CNC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)N(C)C)C1 96252853 KQXZPKLNFKBGJK-IJLUTSLNSA-N 283.372 0.530 0 40 CCAB CN1CCN(Cc2cncs2)C[C@H](C(=O)N(C)C)C1 257246065 ISHWEDABRQPERF-LLVKDONJSA-N 282.413 0.595 0 40 CCAB Cc1cn[nH]c1[C@H]1COCCN1CC1(O)CCOCC1 257258429 KTURXALZNJKUEJ-GFCCVEGCSA-N 281.356 0.633 0 40 CCAB CC(=O)NC(=O)[C@]1(CCCc2cnccn2)CCCN1 257292403 QLHKSZRCJWEUTR-AWEZNQCLSA-N 276.340 0.584 0 40 CCAB CNC(=O)C[C@@H]1CN(C(=O)C2(F)CCC2)Cc2ccnn21 585095169 HQJPIXZLBREZLM-LLVKDONJSA-N 294.330 0.795 0 40 CCAB CCOCc1nnc2n1CCN(Cc1cn[nH]c1)[C@@H](C)C2 585097903 OVYPDIMGTWLSCJ-NSHDSACASA-N 290.371 0.985 0 40 CCAB Cc1nc(CC(=O)N2CCO[C@H](CC(=O)O)C2)cs1 91292960 LCNDSRPZRGOHBS-SNVBAGLBSA-N 284.337 0.696 0 40 CCAB Cc1nsc(N2CCN(CCS(C)(=O)=O)CC2)n1 96452029 YENRJYHTJLEOEN-UHFFFAOYSA-N 290.414 0.013 0 40 CCAB Cc1nn(C)c(C)c1C(=O)N1CC(n2nccn2)C1 888107206 YHVIEJRWXKVDKF-UHFFFAOYSA-N 260.301 0.326 0 40 CCAB CN1OC2(CCN(Cc3nccn3C)CC2)CC1=O 1549167800 RJZBCTOVIXQWKX-UHFFFAOYSA-N 264.329 0.548 0 40 CCAB Cn1cc(C(=O)NCCn2ccnc2C2CC2)nn1 225567189 GDMJHRWQCCRIOX-UHFFFAOYSA-N 260.301 0.319 0 40 CCAB C[C@H](c1nnnn1C(C)(C)C)N1CCN(C)CC1 19459914 AYJJOHJZCGMLAZ-SNVBAGLBSA-N 252.366 0.737 0 40 CCAB Cc1cc(Cl)nc(C2CN(S(C)(=O)=O)C2)n1 205675798 AGTNGLLUSKGBRB-UHFFFAOYSA-N 261.734 0.797 0 40 CCAB O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1ccoc1 390829083 CQRCBUZOAFQQEU-LLVKDONJSA-N 298.306 0.726 0 40 CCAB Cc1cnn(-c2cc(N3CC[C@@](F)(C(N)=O)C3)ncn2)c1 1888854026 WNETZLGZEFUTMN-ZDUSSCGKSA-N 290.302 0.374 0 40 CCAB C[C@H]1CN(Cn2nnc3ccccc3c2=O)CCO1 28737493 FXHAWXBJSFTMGG-JTQLQIEISA-N 260.297 0.470 0 40 CCAB COC1(C)CCN(C(=O)[C@@H]2C[C@@]3(CNCCO3)CO2)CC1 2056226397 QGYQFIYFKLFOAM-SWLSCSKDSA-N 298.383 0.161 0 40 CCAB CC(C)(C)OC(=O)N1CCN2C(=O)COC[C@H]2C1 35309303 GUKNFXRSSGYLPU-SECBINFHSA-N 256.302 0.465 0 40 CCAB COC(=O)NCCc1ccc(S(N)(=O)=O)s1 40383609 ZKKDOMMKJIBMEZ-UHFFFAOYSA-N 264.328 0.294 0 40 CCAB in-vitro CN(C)/C=C(/c1nnc(C(F)(F)F)n1C)[N+](=O)[O-] 20219287 UGYMJHBYGJPSIC-PLNGDYQASA-N 265.195 0.971 0 40 CCAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)O)cc1 50914240 AEVTVOBECGPKAR-QGZVFWFLSA-N 255.295 0.767 0 40 CCAB Cc1ncsc1C(=O)NCCN1CCOCC1 40529831 ADNFRAUBLDKXOF-UHFFFAOYSA-N 255.343 0.514 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)C1=NO[C@@H](c2ccccc2)C1 52986297 SQHULMYTELSLQR-CHWSQXEVSA-N 287.319 0.980 0 40 CCAB CC(C)OCCC(=O)NCc1nnc(S)n1C 103981182 FKDRQDSIFHQNCQ-UHFFFAOYSA-N 258.347 0.535 0 40 CCAB C[C@@H]1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CCO1 54133243 AWPVVVHCEOXYEM-MRVPVSSYSA-N 289.291 0.077 0 40 CCAB CCCc1n[nH]c([C@@H]2CN([C@@H]3C[C@H](C)OC3=O)CCO2)n1 78893310 MRMJXHPGQSICRV-AXFHLTTASA-N 294.355 0.835 0 40 CCAB Cc1ccnn1[C@@H](C)C(=O)Nc1cn(C)nc1C(N)=O 2778301 UFRQSEPVCUPFRD-QMMMGPOBSA-N 276.300 0.224 0 40 CCAB C[C@H](OC(=O)c1ccc(F)cc1F)C(=O)NC(N)=O 3521096 AMBMELMGGUFHAM-YFKPBYRVSA-N 272.207 0.705 0 40 CCAB COc1ccc(CCNc2c[nH]c(=O)[nH]c2=O)cc1OC 4384706 WTASWBVGTCKLLT-UHFFFAOYSA-N 291.307 0.735 0 40 CCAB O=C(O)[C@H]1CN(C(=O)CCOc2ccc(F)cc2)CCO1 43702082 AEUUHTGTUGVKQE-GFCCVEGCSA-N 297.282 0.907 0 40 CCAB Cc1ccc(NC(=O)NCCC(=O)N(C)C)nc1 96010676 RIMIHYADDQEIPY-UHFFFAOYSA-N 250.302 0.990 0 40 CCAB CC[C@@H](CO)NC(=O)C(=O)NCc1ccccc1OC 9994270 QYDOUKICJYQAGW-NSHDSACASA-N 280.324 0.199 0 40 CCAB O[C@H]1C[C@@H]2[C@@H]3C[C@@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6[C@H]1[C@@H]2[C@@H]([C@@H]34)[C@@H]56 104290364 XQXSPPJNMCEGCY-HFJUQUNRSA-N 262.349 0.483 0 40 CCAB CC(C)[C@H](NC(=O)[C@@H]1CCCN(C(N)=O)C1)C(=O)O 36972722 MCGHVUOISCGJQR-BDAKNGLRSA-N 271.317 0.003 0 40 CCAB CN1CC2(CCN(Cc3cncn3C)CC2)CC1=O 108527400 VZCKWPQCVPBEKU-UHFFFAOYSA-N 262.357 0.864 0 40 CCAB O=C(NC[C@H]1CCOC1)N1CCN(c2cnccn2)CC1 47066940 LXQGVWNZDQOHGX-GFCCVEGCSA-N 291.355 0.345 0 40 CCAB CC(=O)N1CCC(NC(=O)c2cnc(C)cn2)CC1 21971478 PZOBRIRTSJLIKS-UHFFFAOYSA-N 262.313 0.526 0 40 CCAB C[C@@H](Cn1cccn1)NCC(=O)NC1CCOCC1 62768650 RGBLMTKCEDUIMF-NSHDSACASA-N 266.345 0.156 0 40 CCAB CN(CCc1cccs1)C(=O)[C@H]1C[C@H](O)CN1 93289728 CQPWACNZRZYQJK-GXSJLCMTSA-N 254.355 0.472 0 40 CCAB O=C(O)CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O 13471397 WGUACCQFYCGTTQ-GFCCVEGCSA-N 266.228 0.725 0 40 CCAB COc1ccc(S(=O)(=O)N[C@H]2CNCC[C@H]2C)cc1 71413116 PBYYQMZFYOTTCN-MFKMUULPSA-N 284.381 0.972 0 40 CCAB CN1CCCN(C(=O)NCCNc2ncccn2)CC1 65437554 QHMAYEYYNCWWKH-UHFFFAOYSA-N 278.360 0.236 0 40 CCAB COC(=O)c1c(C)[nH]c(C(=O)N2CCNC(=O)CC2)c1C 65902900 BWVWVUWYXVFIIE-UHFFFAOYSA-N 293.323 0.380 0 40 CCAB COc1ccc(N2CCC[C@H](C(=O)NC3CC3)C2)nn1 96223549 GJTUHPSVWAOCQS-JTQLQIEISA-N 276.340 0.980 0 40 CCAB COCCNC(=O)COC(=O)c1n[nH]c2ccccc12 4823101 YVAOVXTYXNXOGQ-UHFFFAOYSA-N 277.280 0.482 0 40 CCAB CC1=C(C(N)=O)[C@@H](c2cn(C)nc2C)n2ncnc2N1 6921549 FVOWBKKZSSPABP-SNVBAGLBSA-N 273.300 0.094 0 40 CCAB O=C(C1=COCCO1)N1CCN(c2ncccn2)CC1 15308360 NMFCXUQWSNUCSQ-UHFFFAOYSA-N 276.296 0.013 0 40 CCAB CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)NC(=O)NC)n1 7654307 YFWPQUZQCGYXOW-SSDOTTSWSA-N 298.368 0.659 0 40 CCAB C[C@@H]1C[C@@H](N(C)CC2CCN(CCO)CC2)C(=O)O1 70011046 VWJXJJFCEJWEAR-DGCLKSJQSA-N 270.373 0.327 0 40 CCAB CN(CC(C)(C)O)c1cc(N(C)CC(C)(C)O)ncn1 97163586 BOZIDALXJMZPHW-UHFFFAOYSA-N 282.388 0.891 0 40 CCAB CCNC(=O)c1ccc(N[C@H]2CCc3[nH]ncc3C2)nn1 95421456 YBSMXIFDLHWSIW-JTQLQIEISA-N 286.339 0.919 0 40 CCAB C[C@@H](C(=O)Nc1ncccn1)N(C)Cc1nccn1C 89598242 OXYYNEBMLXEYKU-JTQLQIEISA-N 274.328 0.669 0 40 CCAB Cc1nc(N)cc([C@@H]2CN(Cc3noc(C)n3)CCO2)n1 72387777 VIRSROZEKQGOAX-NSHDSACASA-N 290.327 0.632 0 40 CCAB COC(=O)C[C@@H](c1cnn(C)c1)c1c(O)cc(C)[nH]c1=O 72403938 OJPXDVURKBIYLJ-JTQLQIEISA-N 291.307 0.817 0 40 CCAB CN1C(=O)[C@H](NC(=O)C(=O)NC2CC2)c2ccccc21 40267528 CNHJBVSSMIPZLY-LLVKDONJSA-N 273.292 0.099 0 40 CCAB Cc1cc(C)n(CCNC(=O)c2cccn(C)c2=O)n1 44158764 XCCSFWJDJBHAJO-UHFFFAOYSA-N 274.324 0.629 0 40 CCAB CCOc1ccccc1C(=O)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468663 BPLBDNPYPXFBPZ-DMDPSCGWSA-N 279.336 0.947 0 40 CCAB C[C@@H]1OCC[C@H]1NC(=O)N1CC[C@@H](CN(C)C)C1 195570489 MCFJXOFFQZTADB-SDDRHHMPSA-N 255.362 0.757 0 40 CCAB Cc1ccc(N2CC[C@H]3C[C@H](C(=O)N(C)C)O[C@H]3C2)nn1 96043163 WMMUKGIOVQHFAJ-XQQFMLRXSA-N 290.367 0.857 0 40 CCAB CCNS(=O)(=O)[C@H]1CCN(Cc2cncs2)C1 97235567 GXZKDVUOEPCCHM-JTQLQIEISA-N 275.399 0.657 0 40 CCAB Cc1cccc(O[C@@H]2CCN(C(=O)Cn3cncn3)C2)n1 238861935 KWDLAWKFLPCPKC-GFCCVEGCSA-N 287.323 0.661 0 40 CCAB CC[C@H]1CN(CC(=O)OC)CCN1CC(F)F 97230418 VUFMTYKAQYFZJT-VIFPVBQESA-N 250.289 0.821 0 40 CCAB COc1ccc(CNC[C@H]2Cn3ccnc3CO2)cn1 96296279 GYLMWCREOACWDM-LBPRGKRZSA-N 274.324 0.975 0 40 CCAB biogenic,in-vitro O=S(=O)(CCCF)N1CC2(CCOCC2)C1 334143713 RIYKJCGVKHNETM-UHFFFAOYSA-N 251.323 0.788 0 40 CCAB CN(C[C@@H]1CCCS(=O)(=O)C1)C1(CO)CCC1 332439600 JOHPURUSIQDEMT-NSHDSACASA-N 261.387 0.658 0 40 CCAB CO[C@@H]1CCOC2(C1)CN(C(=O)c1ccnnc1)C2 247932715 GETBTMLBHSHWLY-LLVKDONJSA-N 263.297 0.497 0 40 CCAB C[C@@]12CC[C@@H]3C[C@]1(C(=O)NN1CCOCC1)OC[C@]32C 245241983 VPHGUQVUUWLQJK-REBRKWNGSA-N 280.368 0.945 0 40 CCAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)CO 242723045 YCFCQWGIZJQVDB-GMTAPVOTSA-N 259.302 0.026 0 40 CCAB O=C(CC1CCOCC1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 257332927 XZJGPIMXNQXLCV-ZFWWWQNUSA-N 283.368 0.946 0 40 CCAB CCCS(=O)(=O)Nc1cnc(N2CCOCC2)nc1 85555713 YTCXDQXAKGMOAD-UHFFFAOYSA-N 286.357 0.465 0 40 CCAB Cc1nonc1CC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 257306231 STJRQUSDLQXNAH-AAEUAGOBSA-N 281.312 0.063 0 40 CCAB C[C@H](Nc1cccc(Cn2cccn2)c1)C(=O)NC(N)=O 27013790 QKYOPHKAYWNRHX-JTQLQIEISA-N 287.323 0.927 0 40 CCAB O=C(c1cccnn1)N1CCO[C@@H](CCc2ccncn2)C1 257200450 ADJWGAJDBMWODX-ZDUSSCGKSA-N 299.334 0.740 0 40 CCAB CN([C@H](C(=O)NC1CC1)c1ccccc1)S(C)(=O)=O 260841327 NUGFQXYQZSUBSK-LBPRGKRZSA-N 282.365 0.898 0 40 CCAB COCCCNC(=O)CNS(=O)(=O)c1ccccc1 243733442 PUVDCUWKFXIPCV-UHFFFAOYSA-N 286.353 0.118 0 40 CCAB Cc1ccc(S(=O)(=O)N(C)CC(N)=O)c(Cl)c1 45744621 XLGUSBVOZWLXIH-UHFFFAOYSA-N 276.745 0.754 0 40 CCAB COCCNC(=O)NC[C@]1(O)CCc2ccccc2C1 85560495 JCMQUCRPDWJLHS-HNNXBMFYSA-N 278.352 0.852 0 40 CCAB Nc1nn(CC(F)F)cc1C(=O)N1CCOCC1 1548919390 PHLDOIMWFYCXDI-UHFFFAOYSA-N 260.244 0.203 0 40 CCAB CC1(C)OC[C@@H]2O[C@]3(CO)OC(C)(C)O[C@@H]3[C@H]2O1 253598881 GQXSDDHYUVYJCQ-APOZVJGGSA-N 260.286 0.377 0 40 CCAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 11176365 GXYOFKQPDCMQAW-UHFFFAOYSA-N 284.337 0.579 0 40 CCAB NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccco2)c1 5603986 XHRKSPWIRQBKOY-UHFFFAOYSA-N 282.277 0.885 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCCCn1ccnc1 100619990 TZCJKWYHHDLAQP-BJDJZHNGSA-N 291.307 0.044 0 40 CCAB Cc1ccc(N2C[C@@H](NC(=O)NCCCO)CC2=O)cc1 4359969 IGJMCKDYZAHBEL-LBPRGKRZSA-N 291.351 0.782 0 40 CCAB O=C(O)c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 35347449 GVYPFTHMHGFUCD-JTQLQIEISA-N 283.305 0.302 0 40 CCAB O=S1(=O)CC[C@H](S(=O)(=O)NC2CCCCC2)C1 6184599 SOKOUYKUUXMQNF-JTQLQIEISA-N 281.399 0.426 0 40 CCAB CC(C)n1ncc2cc(NC(=O)Cn3cnnn3)cnc21 17526349 GBQMZJCOVYKNSH-UHFFFAOYSA-N 286.299 0.637 0 40 CCAB CNC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 23640327 LPGZXQYKGKHRJH-OAHLLOKOSA-N 287.319 0.516 0 40 CCAB COc1cnc(O[C@H]2CCN(Cc3nncn3C)C2)nc1 2087127150 YWJFXPDLYNUKNW-JTQLQIEISA-N 290.327 0.267 0 40 CCAB O=C(c1cc[nH]n1)N1C[C@H]2CCN(CC3CC3)C(=O)[C@@H]2C1 1565549751 BMLXLCCGGZKDKD-VXGBXAGGSA-N 288.351 0.740 0 40 CCAB CO[C@H]1CCN(C(=O)c2cc[nH]n2)[C@H]1Cc1cnn(C)c1 1565553229 PEJAHCGAUCJGMY-STQMWFEESA-N 289.339 0.615 0 40 CCAB CC(=O)N1C[C@@H]2C[C@H](Cc3nc(C)no3)O[C@@H]2C1 2055714480 CAHWAWFUHZIGGP-HBNTYKKESA-N 251.286 0.556 0 40 CCAB Cn1cc(C(=O)NC[C@@](C)(O)c2ccco2)nn1 206716345 INLFTVTYLMTBTB-LLVKDONJSA-N 250.258 0.046 0 40 CCAB C/C=C/C(=O)Nc1ccc(-n2nnn(C)c2=O)cc1 75163055 KVUZTZUHGYAGJW-ONEGZZNKSA-N 259.269 0.481 0 40 CCAB O=C(Nc1nncs1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 6886312 ZHVIVBKDPMXKCM-UCROKIRRSA-N 269.282 0.355 0 40 CCAB O=C(Cn1ccccc1=O)Nc1ccc(-n2cncn2)nc1 32769347 YVZOINXELSJWSG-UHFFFAOYSA-N 296.290 0.463 0 40 CCAB CCCc1c(O)nc(SCCC(=O)O)[nH]c1=O 20101466 RVEPOSJGHSIXBW-UHFFFAOYSA-N 258.299 0.995 0 40 CCAB NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCNCC1 20268593 UHVJDQMURFCSEY-LLVKDONJSA-N 253.733 0.772 0 40 CCAB C[C@@H]1CN(CC(=O)NC(=O)NC2CC2)C[C@@H](C)O1 24573402 KWPBDYAGGDBLMS-RKDXNWHRSA-N 255.318 0.084 0 40 CCAB CS(=O)(=O)c1ccccc1-n1cc(C(=O)O)cn1 43299420 FEHVIIQOIDBVDY-UHFFFAOYSA-N 266.278 0.974 0 40 CCAB in-vitro O=C(O)C[C@@H]1CCCN(c2nccn3cnnc23)C1 79454501 PTPZHWVQKFTAQP-VIFPVBQESA-N 261.285 0.815 0 40 CCAB COC(=O)[C@H]1CCCCN1CC(=O)N1CCO[C@H](C)C1 44892753 SCFRKLHZDNCDMZ-VXGBXAGGSA-N 284.356 0.261 0 40 CCAB Cc1ccc(NC(=O)CN2CCS(=O)(=O)CC2)nc1 44936688 BIAQXDRFGQQQCO-UHFFFAOYSA-N 283.353 0.059 0 40 CCAB CN(C)c1ncccc1CNC(=O)N1CCOCC1 44969328 KGAQQDAYPFBJIJ-UHFFFAOYSA-N 264.329 0.689 0 40 CCAB CCN(CC)S(=O)(=O)N1CCN(c2cnccn2)CC1 28057581 SVFMXJKLNUORLJ-UHFFFAOYSA-N 299.400 0.185 0 40 CCAB Cn1cc(N2CCC[C@@H](Sc3cn[nH]n3)C2=O)cn1 89755868 WJKMAFOYPPLJNM-SECBINFHSA-N 278.341 0.826 0 40 CCAB CCN(CC)S(=O)(=O)CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2 110651928 FQLODBMENBIZHP-SRVKXCTJSA-N 288.413 0.963 0 40 CCAB CC(C)N1CCO[C@H]2CCN(C(=O)c3cn(C)cn3)C[C@@H]21 108530246 MLJYUIAHDZXVRP-KBPBESRZSA-N 292.383 0.744 0 40 CCAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)n1cncn1 29740123 OMGNDUBVPSMKHP-SECBINFHSA-N 274.280 0.884 0 40 CCAB CN(CCCOc1ccccc1)CC(=O)N1CCNC1=O 29853397 NGEFWIROXCUPEH-UHFFFAOYSA-N 291.351 0.939 0 40 CCAB CNCCCNCc1cccc(OCC(=O)O)c1 62718578 JAYFASYAEFKNFR-UHFFFAOYSA-N 252.314 0.849 0 40 CCAB C[C@H](C(=O)NC[C@H]1Cc2ccccc2O1)S(C)(=O)=O 48188768 UXFCKDFTPTZYSE-MWLCHTKSSA-N 283.349 0.539 0 40 CCAB Cn1ccc(=O)n(Cc2ccc(-n3cccn3)cc2)c1=O 12927291 FMMZQCYPNNHYJN-UHFFFAOYSA-N 282.303 0.781 0 40 CCAB CC1=NN(C(=O)c2ccn[nH]2)[C@](O)(C(F)(F)F)C1 6394545 YNBNQBWJPMZEDG-MRVPVSSYSA-N 262.191 0.882 0 40 CCAB CCOC(=O)NCCc1ccc(S(N)(=O)=O)cc1 4727638 ZOZIYFMAJSPBLQ-UHFFFAOYSA-N 272.326 0.623 0 40 CCAB in-vitro C[C@H](C(=O)N1CCC[C@H]1[C@@H]1CCCN1C)N1CCOCC1 69528828 PDTVFOFNSOUGCV-ILXRZTDVSA-N 295.427 0.792 0 40 CCAB COCC[C@H](NC(=O)[C@@H]1COc2ccccc21)C(=O)O 70391152 ZXJAZWVHGIQRIG-MNOVXSKESA-N 279.292 0.769 0 40 CCAB Cc1ccc2c(c1)[C@](O)([C@@H]1SC(N)=NC1=O)C(=O)N2 17878224 AWUDNRACJYFOBI-PELKAZGASA-N 277.305 0.091 0 40 CCAB COCCNC(=O)N1CC(=O)N(Cc2ccccc2)C1 95977973 FNVFNRLMPTVUNO-UHFFFAOYSA-N 277.324 0.644 0 40 CCAB NC(=O)c1ccnc(N2CCN3CCCC[C@@H]3C2)c1 95395447 IYUITZAWZWAPED-GFCCVEGCSA-N 260.341 0.855 0 40 CCAB Cc1cncc(N2CCCN(S(=O)(=O)C3CC3)CC2)n1 328760696 XRMQHJMOEFFMKD-UHFFFAOYSA-N 296.396 0.789 0 40 CCAB O=C(NCCCO)c1cccc(N2C(=O)CCC2=O)c1 408721989 NSABOEJNKPSOCA-UHFFFAOYSA-N 276.292 0.452 0 40 CCAB CC(C)(CO)NCc1cnc(N2CCCC2)nc1 62717789 NMTRICCLNQNSCT-UHFFFAOYSA-N 250.346 0.937 0 40 CCAB O=C(Cc1ccccc1)NC[C@@H](O)Cn1ccccc1=O 211127666 UXXMVVJKEFHACA-CQSZACIVSA-N 286.331 0.568 0 40 CCAB CC(=O)NC[C@@H]1CCCCN1C(=O)[C@@H](N)C(C)C 79417851 OOJCXGQNIIGTQH-RYUDHWBXSA-N 255.362 0.487 0 40 CCAB Cc1sc2ncc(C(=O)NCCO)c(=O)n2c1C 35373103 NCCADUQWUUIZRZ-UHFFFAOYSA-N 267.310 0.095 0 40 CCAB COc1ncc(NC(=O)c2snnc2C)cn1 75172082 MAAJLLJDDNDADK-UHFFFAOYSA-N 251.271 0.897 0 40 CCAB Cc1nn(C)cc1CN1C[C@@H]2CCCN2C[C@@H]1CCO 72398199 SGSXNKUFAGTUJZ-GJZGRUSLSA-N 278.400 0.760 0 40 CCAB CC(=O)N1CC[C@H]1c1cc(N2CCNC(=O)C2)nc(C)n1 72387661 LQLLPCYRPZOSDL-LBPRGKRZSA-N 289.339 0.015 0 40 CCAB COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(N)cc1 49351651 XQLYVESJDANPKW-SSDOTTSWSA-N 258.299 0.109 0 40 CCAB Cn1nccc1CNC(=O)N[C@H](CO)Cc1ccccc1 133383284 BUCMWCFFWKJGBY-ZDUSSCGKSA-N 288.351 0.823 0 40 CCAB CC(C)S(=O)(=O)NC(=O)[C@H](C)N(C)CC(F)(F)F 194910403 ZYNYGLTVLGGBPY-ZETCQYMHSA-N 290.307 0.723 0 40 CCAB COCCN1C[C@@H]2OCCN(Cc3c(C)noc3C)[C@@H]2C1 96246509 IFMWMUYAAZKUNF-CABCVRRESA-N 295.383 0.823 0 40 CCAB CCN1CCC2(CCN(C(=O)c3ccnnc3)CC2)C1=O 96046751 DHUBUWQLGOMUKG-UHFFFAOYSA-N 288.351 0.951 0 40 CCAB Cc1cc(Cl)cc(C(=O)N2CCOC[C@H]2C(N)=O)c1 91784484 DNHIMNCVNGWEDM-NSHDSACASA-N 282.727 0.975 0 40 CCAB CS(=O)(=O)N1C[C@H](CC(=O)O)Oc2ccccc21 96526944 XKFFSILRDZTZOA-QMMMGPOBSA-N 271.294 0.688 0 40 CCAB COC(=O)COc1cccc(CS(C)(=O)=O)c1 96509678 RGDQGDSSLRAMLA-UHFFFAOYSA-N 258.295 0.783 0 40 CCAB Cn1ncc(N2CCC[C@@H](C(=O)O)C2)c(Cl)c1=O 96516185 GXLJDCQBSHBTRZ-SSDOTTSWSA-N 271.704 0.735 0 40 CCAB CN1CCC[C@@]2(CCN(S(=O)(=O)c3cn(C)cn3)C2)C1 96215235 QVCCWEOLPCMWHQ-CYBMUJFWSA-N 298.412 0.527 0 40 CCAB O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H]2C1 90322358 QZLNXYXXPZSJTG-AOOOYVTPSA-N 270.329 0.666 0 40 CCAB CCOCC(=O)N1C[C@@H]2COC[C@]2(c2nc(C)no2)C1 96110052 FBRCQXLXDXDDGH-ZWNOBZJWSA-N 281.312 0.141 0 40 CCAB O=C1[C@@H](N2C(=O)[C@H]3CCCN3C2=O)CCN1C1CC1 242001133 VDDDVWRHUKVIHH-ZJUUUORDSA-N 263.297 0.176 0 40 CCAB CNC(=O)[C@H]1CN(C(C)C)CCN1Cc1ccncc1 248029998 XDBWWFUBYYMHCP-CQSZACIVSA-N 276.384 0.722 0 40 CCAB CC(=O)NCc1cnc(C)nc1[C@@H]1CCCN1CC(=O)O 257207998 BKFUNLGPXLQTAG-LBPRGKRZSA-N 292.339 0.643 0 40 CCAB Cn1cc(C(=O)N2CCC[C@H](c3ccnc(O)n3)C2)cn1 257256006 KJSBTIUUQUQTTF-JTQLQIEISA-N 287.323 0.936 0 40 CCAB CN(C)C(=O)[C@]1(C)CN(Cc2c[nH]cn2)CCO1 257325882 WUVZBOVZADEPBA-LBPRGKRZSA-N 252.318 0.089 0 40 CCAB COCCN1CCC(NC(=O)c2cnccn2)CC1 49138613 ARCUTNRJNMABKN-UHFFFAOYSA-N 264.329 0.317 0 40 CCAB C[C@H](NC(=O)CN1CCn2cccc2[C@@H]1C)C(=O)N(C)C 51499059 GIGSVJGXLFTMON-RYUDHWBXSA-N 292.383 0.458 0 40 CCAB C[C@@H](C(=O)N1CCCCC1)N(C)CC(=O)N(C)C 78954942 VPVXLUUMURVHNA-NSHDSACASA-N 255.362 0.407 0 40 CCAB CN1CCN(c2cc(N3CCC[C@@H]3CO)ncn2)CC1 83881694 JGFBOJCROAZRBX-GFCCVEGCSA-N 277.372 0.190 0 40 CCAB COc1cc(=O)n(C)cc1C(=O)NCC(F)(F)F 244986203 JKGVYCFWIAEDGD-UHFFFAOYSA-N 264.203 0.686 0 40 CCAB CN(C)CCCNC(=O)[C@H]1COc2ccccc2O1 1669377 PBGTYYKCEAVREW-CYBMUJFWSA-N 264.325 0.894 0 40 CCAB Cc1cc(=O)[nH]c(SCC(=O)NC[C@H]2CCCO2)n1 12312309 PMCCASHKBXNXPX-SECBINFHSA-N 283.353 0.466 0 40 CCAB Cn1ccc(NC(=O)CN2C(=O)COc3ccccc32)n1 18948941 ULNMOXNFHSREGP-UHFFFAOYSA-N 286.291 0.784 0 40 CCAB COCc1nsc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889083359 PIOXQVKPSSQSOF-VIFPVBQESA-N 298.368 0.168 0 40 CCAB C[C@@H](NC(=O)CN1CCN(CCO)CC1)c1cccs1 22943386 HUZRXXBGTPLIMI-GFCCVEGCSA-N 297.424 0.535 0 40 CCAB c1nc(N2CCO[C@H](c3cc[nH]n3)C2)c2nc[nH]c2n1 2037844535 WMRHZJQWBPGJQJ-VIFPVBQESA-N 271.284 0.654 0 40 CCAB CN1C(=O)COC[C@@H]2CCN(Cc3cncnc3)C[C@@H]21 2037980646 COQISNBTEXPHLC-STQMWFEESA-N 276.340 0.156 0 40 CCAB CCN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 1565545556 JYXGKJYOTSEINK-OBPIAQAESA-N 278.352 0.206 0 40 CCAB C[C@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2O1 1565553287 RRBQLJNSSMRNBN-GUBZILKMSA-N 250.302 0.455 0 40 CCAB COC(=O)COC(=O)c1ccc(NC(=O)OCCO)cc1 118707419 RWHSPJPVUCLMSY-UHFFFAOYSA-N 297.263 0.557 0 40 CCAB CCN1CC2(CCN(C(=O)[C@@H]3CCOC3)CC2)CC1=O 2055795962 AOPGLYVTSPBDNL-GFCCVEGCSA-N 280.368 0.884 0 40 CCAB Cc1nnc(CN2CCN([C@@H](C)C(=O)NC(C)C)CC2)o1 2086865453 XUTLSZUJXYAWBJ-NSHDSACASA-N 295.387 0.409 0 40 CCAB O=C(NCCC1=CCCCC1)C(=O)NCC1(CO)CC1 49030077 KNGJFPHQRGNMAG-UHFFFAOYSA-N 280.368 0.882 0 40 CCAB Cc1cccc(CC(=O)N2CC(N3C(=O)[C@@H]4C[C@H]4C3=O)C2)c1 585386375 ACRPKYJWLBPQKK-ZIAGYGMSSA-N 298.342 0.753 0 40 CCAB FC(F)(F)c1nnc2n1CCN(C[C@H]1COCCO1)C2 929695139 NMXBKLDGFCYECK-QMMMGPOBSA-N 292.261 0.528 0 40 CCAB NC(=O)CCN1CCN(C(=O)Cc2ccc(F)cc2)CC1 30198056 MJCOQLLEPYUAPA-UHFFFAOYSA-N 293.342 0.388 0 40 CCAB COc1ccccc1OCC(=O)N[C@H]1CCCCNC1=O 40521405 QOLIXHQPLAKNCF-NSHDSACASA-N 292.335 0.859 0 40 CCAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1C[C@H](O)CN1 40852566 DMNKNYOHMMJVFR-SMDDNHRTSA-N 273.336 0.549 0 40 CCAB Cc1cn(CC(=O)N2CCc3ccccc3C2)c(=O)[nH]c1=O 32788321 YZWDORJAULJZCV-UHFFFAOYSA-N 299.330 0.430 0 40 CCAB NC(=O)[C@H]1CCCN1C(=O)CCc1nc2ncccc2[nH]1 79481019 CXDUITOLQPVKJW-SNVBAGLBSA-N 287.323 0.367 0 40 CCAB Cc1nn(CC(=O)Nc2cnn(C)c2C(N)=O)cc1Cl 2781538 QTCQKPPCAUTZCC-UHFFFAOYSA-N 296.718 0.316 0 40 CCAB COC(=O)[C@@H](CN1CCOCC1)[C@H](O)c1ccncc1 12540324 WWVVZNAHAXGPQW-QWHCGFSZSA-N 280.324 0.236 0 40 CCAB NC(=O)CSc1nnc(S[C@@H]2CCOC2=O)s1 26108890 WHLNZFDYNHLECZ-SCSAIBSYSA-N 291.379 0.523 0 40 CCAB C[C@@H](C(=O)NC(C)(C)C)N1CCN(c2cnccn2)CC1 58007376 UHQUYTVHMCHBRZ-LBPRGKRZSA-N 291.399 0.902 0 40 CCAB COCCOC(=O)[C@H](CC(=O)O)NCc1ccco1 2225359 AYWWNXNKVVOLRI-JTQLQIEISA-N 271.269 0.402 0 40 CCAB C=C1c2ccccc2C(=O)N1CC(=O)O[C@@H](C)C(N)=O 11578903 BIIVOEHMTOFSOI-VIFPVBQESA-N 274.276 0.530 0 40 CCAB CCCNS(=O)(=O)c1ccc(C)c(C(N)=O)c1 37022164 APEDTXWYTZCDHP-UHFFFAOYSA-N 256.327 0.782 0 40 CCAB COCCCNC(=S)NS(=O)(=O)c1ccccc1 2685140 RGUPMKMVJWHLAH-UHFFFAOYSA-N 288.394 0.876 0 40 CCAB C[C@@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccncc1 47595159 VGTJDRIUKLNOBS-KOLCDFICSA-N 283.353 0.629 0 40 CCAB COC(=O)[C@@]1(C(F)(F)F)[C@H]2C=C[C@@H](C2)N1S(C)(=O)=O 100122033 GPOZIVMTTYMMSW-ACLDMZEESA-N 299.270 0.680 0 40 CCAB CC(C)OCCCNC(=O)CCN1C(=O)CCC1=O 48332826 TVDBQOZNGUQUMR-UHFFFAOYSA-N 270.329 0.457 0 40 CCAB CO[C@@H](C)C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 48333427 ODSMUBRUZCOKPN-JTQLQIEISA-N 297.355 0.392 0 40 CCAB CCNC(=O)COc1cc(OC)ccc1C(=O)O 13084254 IFOCGVCZIVKITM-UHFFFAOYSA-N 253.254 0.908 0 40 CCAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)cc1 4393846 XLBQRPDCNOKUJW-LLVKDONJSA-N 282.365 0.881 0 40 CCAB COC(CNC(=O)C(=O)Nc1ccc(C)c(F)c1)OC 5251198 YAPZECHRBUPVOQ-UHFFFAOYSA-N 284.287 0.808 0 40 CCAB O=C1CC[C@@H](C(=O)NCCc2cnn(-c3ccccc3)c2)N1 65609275 XHJGZTFJUSNPHY-AWEZNQCLSA-N 298.346 0.810 0 40 CCAB Cc1ncc(CNS(=O)(=O)N2CCOCC2)s1 98039052 UZOSLJTVVHASEU-UHFFFAOYSA-N 277.371 0.118 0 40 CCAB Cc1nc2n(n1)C[C@H](Nc1ncnc3c1cnn3C)CC2 71874949 SIPCEEVTJFFQML-SECBINFHSA-N 284.327 0.690 0 40 CCAB CCO[C@H]1C[C@H]1C(=O)N1CCC2(CC1)OCCO2 71955374 IVCLHERCECPOOC-MNOVXSKESA-N 255.314 0.777 0 40 CCAB CC(=O)NCCNC(=O)COc1c(C)cccc1C 68916616 HESPUNQTTARMOV-UHFFFAOYSA-N 264.325 0.935 0 40 CCAB CNS(=O)(=O)CCNC(=O)c1cc(F)ccc1F 96730815 WIQVAIYPMIVEEO-UHFFFAOYSA-N 278.280 0.244 0 40 CCAB COCCNC(=O)N1CCN(C(=O)c2ccc(C)o2)CC1 69537964 JJPYFJYYNVUAAE-UHFFFAOYSA-N 295.339 0.702 0 40 CCAB CC[C@H]1CN(C(=O)CN[C@H](C)Cn2cc(C)cn2)CCO1 69819957 MRUWDMGOHHDDNN-KGLIPLIRSA-N 294.399 0.807 0 40 CCAB CC[S@](=O)CCNC(=O)c1nc2ccccc2c(=O)[nH]1 72285537 YIGBGJSUHIAKDV-HXUWFJFHSA-N 293.348 0.422 0 40 CCAB Cc1cc(C)c(CNC(=O)[C@H]2COCCO2)c(=O)[nH]1 72278050 KKLCMYSUCBMOMD-LLVKDONJSA-N 266.297 0.023 0 40 CCAB O=C(NC1CC1)C(=O)N[C@H]1CCC[C@@H]1n1ccnc1 72290253 VENJFMVVRIDNDT-QWRGUYRKSA-N 262.313 0.372 0 40 CCAB Cc1ccc2[nH]nc(C(=O)N3CCS(=O)(=O)CC3)c2c1 84208206 FSLOMUVSZYTVIA-UHFFFAOYSA-N 293.348 0.742 0 40 CCAB COC[C@@H](NC(=O)Cc1ccccc1C)C(N)=O 89378194 XVSOBUCGOBRPRQ-LLVKDONJSA-N 250.298 0.154 0 40 CCAB C[C@@H](Cn1cc(Br)cn1)NCc1nncn1C 95420204 XORVPNUFPIEWLO-QMMMGPOBSA-N 299.176 0.952 0 40 CCAB CC(C)C(=O)NCc1cc(=O)n2c(n1)CNCCC2 306128159 GSFLICOBBBXMLM-UHFFFAOYSA-N 264.329 0.009 0 40 CCAB CCOC(=O)[C@]1(N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccccc1 218023377 WHKGZJFZYKLEBO-SGMGOOAPSA-N 297.376 0.848 0 40 CCAB CC[C@@]1(C(=O)O)CCN(S(=O)(=O)c2ccnn2C)C1 124137697 LCQAKVIYCWUEAC-LLVKDONJSA-N 287.341 0.296 0 40 CCAB CC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCN(C(=O)CN)C1 79409341 XDSBMRSBRRFXDF-LLVKDONJSA-N 283.372 0.946 0 40 CCAB CC(C)(C)OC(=O)N1CC[C@H](N(C(=O)CN)C2CC2)C1 79391134 SGZRWJQXCPSGFT-NSHDSACASA-N 283.372 0.946 0 40 CCAB CC(=O)N(C)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)C(C)C 79417923 WPTRVKASVHYJAX-AVGNSLFASA-N 269.389 0.875 0 40 CCAB NC(=O)[C@H]1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1 45954049 XIRBFCHLTYLZRZ-NSHDSACASA-N 289.335 0.361 0 40 CCAB CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)N1CCCCC1 225404750 LIIKIQRVDHPJGF-UONOGXRCSA-N 293.411 0.988 0 40 CCAB biogenic,in-vitro Cn1ncc2c1CCC[C@H]2NC(=O)c1nccnc1N 47490702 CSADQWLMSUWWEH-SECBINFHSA-N 272.312 0.600 0 40 CCAB C[C@](O)(CNC(=O)c1cc2c(s1)CCC2)C(=O)O 90275446 KSXGQGCPGWGCCH-LBPRGKRZSA-N 269.322 0.802 0 40 CCAB C/C(=C\C(=O)N1CCO[C@H](C(N)=O)C1)c1cccc(F)c1 96405443 KLTJABCOCIPUDR-RSPDNQDQSA-N 292.310 0.942 0 40 CCAB O=C1NCCO[C@H]2CN(Cc3nccs3)CC[C@@H]12 96107056 XZFTXDHZZDBMRP-ZJUUUORDSA-N 267.354 0.480 0 40 CCAB O=C1NC2(CCCCC2)C(=O)N1CN1CCOCC1 23381555 OUQXQFJWDFYBAG-UHFFFAOYSA-N 267.329 0.531 0 40 CCAB CCCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O 96344773 KUDRJDTURSRYPY-LLVKDONJSA-N 275.308 0.653 0 40 CCAB c1ccc(NC[C@H]2CO[C@]3(CNCCOC3)C2)nc1 96240669 ITBFLGIOFHPMNO-JSGCOSHPSA-N 263.341 0.889 0 40 CCAB CCn1cc(S(=O)(=O)N2CC[C@]3(CCOC3)C2)cn1 96462490 SAOHSPYMEPCXNK-LBPRGKRZSA-N 285.369 0.704 0 40 CCAB CN(C)[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@H]1O 257299953 RSHYUGOEUWNZGO-VXGBXAGGSA-N 270.279 0.712 0 40 CCAB CCc1nccn1CC(=O)N[C@@H]1CCCC[C@@H](OC)[C@@H]1O 257240918 HVTBJQNFMJNURF-LALPHHSUSA-N 295.383 0.880 0 40 CCAB CCO[C@@H]1CN(C(=O)Cc2ccn(C)n2)[C@@H]2COC[C@H]12 585108178 MKHVOWHHUKNMAS-YNEHKIRRSA-N 279.340 0.225 0 40 CCAB O=C1CN(NC(=O)[C@H]2C[C@H]2c2ccc(F)cc2)C(=O)N1 29023654 ZIFJULCBRXVPRW-UWVGGRQHSA-N 277.255 0.512 0 40 CCAB COCCNC(=O)C(=O)NCC[C@@H](O)c1cc(C)oc1C 85561909 YJDPDJPIPFINJW-GFCCVEGCSA-N 298.339 0.199 0 40 CCAB COC(=O)[C@H]1CCC[C@@H](NC(=O)C2=NN(C)C(=O)CC2)C1 95970908 AHVFGOWZPRUGAY-VHSXEESVSA-N 295.339 0.443 0 40 CCAB O=C(c1cccnc1)N1CCC[C@@H](c2nnn[nH]2)C1 95146877 RHGGWJCKYCEIMG-SNVBAGLBSA-N 258.285 0.615 0 40 CCAB CSc1cccc(NC(=O)C(=O)NCCCO)c1 9913231 DDFLTABXJKMSTG-UHFFFAOYSA-N 268.338 0.846 0 40 CCAB CO[C@H]1[C@H](CNC(=O)c2ccoc2)COC[C@H]1OC 1615128217 IBFHOMPNRATAAF-UTUOFQBUSA-N 269.297 0.686 0 40 CCAB C[C](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 1560403862 ZYPCUMBNLZXNCH-VXNVDRBHSA-N 298.344 0.368 0 40 CCAB CCn1ccc(C(=O)N2CCC[C@@](C)(C(=O)NC)C2)n1 19745931 HXDYPNLGUVGDON-CQSZACIVSA-N 278.356 0.891 0 40 CCAB O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccccc1 202736762 GEAYZTAPOCDGTJ-NDBYEHHHSA-N 273.288 0.957 0 40 CCAB COC(CNC(=O)C(=O)Nc1cccc(C)c1)OC 4583598 MWPHNNDQPMDMQE-UHFFFAOYSA-N 266.297 0.669 0 40 CCAB CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@@]12O 248331110 GRRDEVSJWVNFRW-PVRXDPTQSA-N 280.320 0.587 0 40 CCAB biogenic,in-vitro CC(=O)N[C@@H](CC(=O)O[C@@H](C)C(N)=O)c1ccccc1 4220045 KXROHYHIVQXBEV-CABZTGNLSA-N 278.308 0.671 0 40 CCAB C[C@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)CCO1 21477006 IDDSFQMDXPOCSU-JTQLQIEISA-N 273.296 0.523 0 40 CCAB O=C1C[C@H](N2CCN(c3ccccc3)CC2)C(=O)N1 9871233 UEVUCNWNHLDHGC-LBPRGKRZSA-N 259.309 0.224 0 40 CCAB O=C1NCCN1C(=O)N1CC[C@H](Oc2ccccn2)C1 238828494 FIHSNWKLDVOVBQ-JTQLQIEISA-N 276.296 0.680 0 40 CCAB O=C(O)C[C@H]1COCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2 263107300 ABUPYMRLKIBKBI-ZRUFSTJUSA-N 269.297 0.256 0 40 CCAB Cc1cnc(C)c(N2CCN(C[C@@H](C)O)CC2)n1 275856894 SQADZPOMKXZVTC-LLVKDONJSA-N 250.346 0.596 0 40 CCAB CC(C)C(=O)N1CCO[C@]2(COCC(=O)N(C(C)C)C2)C1 2037983788 FZYMFICNZUTOGW-OAHLLOKOSA-N 298.383 0.507 0 40 CCAB CCOCC(=O)NCc1nnnn1-c1ccc(C)cc1 10592382 XWMWWDNXDYKZSF-UHFFFAOYSA-N 275.312 0.623 0 40 CCAB C=CC(=O)N1CCC[C@](C(=O)N(C)C)(n2cccn2)C1 2055772048 SUGAAZCXHHSVTH-AWEZNQCLSA-N 276.340 0.475 0 40 CCAB CC(=O)N1CC[C@]2(CCC[C@@H](CN3CCOCC3)O2)C1 2055822721 PQRRTGCXFHFBQM-LSDHHAIUSA-N 282.384 0.879 0 40 CCAB COC[C@H](C)NC(=O)Cn1nc(C2CC2)ccc1=O 575619679 KBBWFCLXYRSMHZ-VIFPVBQESA-N 265.313 0.272 0 40 CCAB COc1cccc(CN2CC[C@@H]3OCCN(C)[C@H]3C2)n1 108535569 LJOHXTSIIWNQAK-KBPBESRZSA-N 277.368 0.995 0 40 CCAB CN(C(=O)c1cc(C2CC2)[nH]n1)[C@@H]1CCS(=O)(=O)C1 40497463 IDHLMJQIGVQRIQ-SECBINFHSA-N 283.353 0.546 0 40 CCAB CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccnn1C 20607181 YJHOIPKPXZOALY-NSHDSACASA-N 288.311 0.864 0 40 CCAB Cn1nnc(NC(=S)NC(=O)c2cccc(Cl)c2)n1 523187 GJFKOUHKANYPQA-UHFFFAOYSA-N 296.743 0.990 0 40 CCAB Cc1nc(CNC(=O)N2CCC(C(N)=O)CC2)cs1 42949136 JUQFVHYUYHUHSB-UHFFFAOYSA-N 282.369 0.858 0 40 CCAB CC[C@H](OC[C@H](O)CN(CCO)CCO)c1ccccc1 2694620 PPWHLKIGYGRXGC-CVEARBPZSA-N 297.395 0.802 0 40 CCAB COC(=O)[C@@H](C)CNS(=O)(=O)N1CCC[C@H](C)C1 107159178 WVPNNCKHYYEEIT-UWVGGRQHSA-N 278.374 0.362 0 40 CCAB CCCCNC(=O)C(=O)NC[C@H]1CCCN1CC 6648010 LLUYRGUZERHELZ-LLVKDONJSA-N 255.362 0.503 0 40 CCAB O=C(O)c1ccc(N2CCS(=O)(=O)CC2)c(F)c1 36162284 XKKKYDDEHQFNEZ-UHFFFAOYSA-N 273.285 0.759 0 40 CCAB O=C(NCCNC(=O)C1CC1)c1cc(C2CC2)[nH]n1 45052767 KCIVETPTKLLFNG-UHFFFAOYSA-N 262.313 0.543 0 40 CCAB O=C(O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@H]2C=C[C@H]1C2 100640673 WLYUHCLZBSNNLJ-NAKRPEOUSA-N 251.282 0.368 0 40 CCAB CNC(=O)c1nc(CC(=O)Nc2ccccc2OC)no1 36359655 UDJPLZWFCPPNSS-UHFFFAOYSA-N 290.279 0.619 0 40 CCAB CCN1C[C@@H](C(=O)N(CC)CC(=O)NC(C)(C)C)CC1=O 46141775 AMFGBXPARZRGEB-NSHDSACASA-N 297.399 0.618 0 40 CCAB NC(=O)[C@@H]1Cc2ccccc2N1C(=O)C1CCOCC1 60351196 ZMHGCTNOJIJOTA-ZDUSSCGKSA-N 274.320 0.856 0 40 CCAB COC(=O)c1cccc(C(=O)NC[C@@H]2CCOC2)n1 48231870 XXAGKPMCMFCTJM-VIFPVBQESA-N 264.281 0.635 0 40 CCAB CNC(=O)CSc1nnnn1-c1ccccc1C 3315229 ZVCFIMNPDZWOHZ-UHFFFAOYSA-N 263.326 0.809 0 40 CCAB CCONC(=O)CN1C(=O)NC2(CCCCC2)C1=O 48421654 PMQSBOBHNKPTMW-UHFFFAOYSA-N 269.301 0.309 0 40 CCAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1 5363413 SVCQSZKHLAERDL-SECBINFHSA-N 287.293 0.201 0 40 CCAB CCC1CCC(CNC(=O)CNC(=O)CNC(C)=O)CC1 65611672 BAYISNFZEXNJJE-UHFFFAOYSA-N 297.399 0.571 0 40 CCAB c1cnn(-c2ccc(CNc3ccc4nnnn4n3)cn2)c1 14314064 QHHHCIQQXPUBBK-UHFFFAOYSA-N 293.294 0.712 0 40 CCAB CN1CCO[C@@H](CNC[C@H](O)c2ccc3c(c2)OCO3)C1 71877191 FPHZELAEXDMHAL-STQMWFEESA-N 294.351 0.369 0 40 CCAB CCc1n[nH]c([C@@H]2CN([C@@H]3C[C@H](C)OC3=O)CCO2)n1 83830073 LAWSILSMZUFVSS-AEJSXWLSSA-N 280.328 0.444 0 40 CCAB O=C(O)C[C@@H]1CN(C(=O)CC[C@@H]2CCCO2)CCO1 91293069 AQMFUQIKOLVPOB-WDEREUQCSA-N 271.313 0.648 0 40 CCAB CNC(=O)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 95410054 CXTLZKRCAXAYQY-ZETCQYMHSA-N 251.290 0.027 0 40 CCAB O=C(NCC1CC1)[C@@H]1CSCN1C(=O)C1CC1 84136838 IBLLXZDTCJFYOL-JTQLQIEISA-N 254.355 0.824 0 40 CCAB Cc1ccc(-n2c(=O)[nH]c(C)c(CC(=O)O)c2=O)cc1 20156477 HJULIEGTAUNRPL-UHFFFAOYSA-N 274.276 0.770 0 40 CCAB C[C@@H](O)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12 92572995 XAIGCQXRXNTHAY-MWLCHTKSSA-N 262.309 0.568 0 40 CCAB O=S(=O)(N1CCOCC1)N1C[C@@H]2CCC[C@H]2C1 89817882 AOOUXYVBVAYMRK-QWRGUYRKSA-N 260.359 0.295 0 40 CCAB C[C@H]1CN(CCNC(=O)NCc2cc[nH]n2)C[C@@H](C)O1 89936670 IUMBZWBHQLMIMO-PHIMTYICSA-N 281.360 0.318 0 40 CCAB C[C@@H]1CCCN(C[C@H](O)CN2CCCNCC2)C1 64875843 ZXIHTBNZNMQKRU-ZIAGYGMSSA-N 255.406 0.375 0 40 CCAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 218387408 VPGRLJSUJARDSN-SDDRHHMPSA-N 255.339 0.195 0 40 CCAB CCOC(=O)[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218248162 UBFDHNFSAITZBH-SGMGOOAPSA-N 297.376 0.766 0 40 CCAB COc1ccccc1OC[C@@H]1CN(CCO)CCO1 217490741 NLIHXWWANJWSPT-LBPRGKRZSA-N 267.325 0.767 0 40 CCAB CCOC[C@@]1(C(N)=S)CC[C@@H](S(C)(=O)=O)C1 217941932 YNNRYNCZXLRKNJ-PSASIEDQSA-N 265.400 0.893 0 40 CCAB O=S(=O)(NCCOCCO)c1cccs1 28248183 RCKIIYNIFXTWCG-UHFFFAOYSA-N 251.329 0.035 0 40 CCAB Cn1c(C(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O 32073196 XXCIDPSCXJOWPK-JTQLQIEISA-N 287.319 0.842 0 40 CCAB CN(C)C(=O)[C@@]1(C)CCCN1Cc1cnc(N(C)C)nc1 72392234 RLBRENRFGXCOBM-OAHLLOKOSA-N 291.399 0.985 0 40 CCAB Cc1nccc(N2CCC[C@@H](CCNS(C)(=O)=O)C2)n1 72369086 BDQOVNRQTXKNFR-LBPRGKRZSA-N 298.412 0.941 0 40 CCAB CCOC(=O)[C@H]1CN(c2ccccc2)C(=O)C(=O)N1 225794297 RMILJBGPRGVPBL-SNVBAGLBSA-N 262.265 0.081 0 40 CCAB O=C(CO)N1CCC[C@]2(C[C@@H](Nc3cccnc3)CO2)C1 96073864 NMQGIJUYNGKKJX-HIFRSBDPSA-N 291.351 0.636 0 40 CCAB Cn1nccc1CN[C@H](CO)C[C@H](O)C(C)(C)C 330032195 JJKRRCREVFBYDL-JQWIXIFHSA-N 255.362 0.668 0 40 CCAB CS(=O)(=O)[C@H]1CCN(C(=O)c2ccncc2)C1 96364871 JYBXVALYIDKCCL-JTQLQIEISA-N 254.311 0.341 0 40 CCAB CCCn1cc(CN2CC[C@H](O)[C@@H](NC(C)=O)CC2)cn1 257261976 LJMUVLFAYJJPIW-GJZGRUSLSA-N 294.399 0.755 0 40 CCAB Cc1csc(CCNC(=O)[C@@]2(C)CN(C)CCO2)n1 257304360 SLHBPPCNNZPLJG-CYBMUJFWSA-N 283.397 0.831 0 40 CCAB NC(=O)[C@]1(CCCc2ccccn2)CCCN(CCO)C1 257211879 CAXBORFFQYJRFC-MRXNPFEDSA-N 291.395 0.964 0 40 CCAB C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1ccc2[nH]ccc2c1 585295217 QNCVBIKDQFXGES-FESTWEEDSA-N 276.336 0.455 0 40 CCAB Cc1ncc(C(=O)NCCNC(=O)C2CC2)s1 65402505 RJXUMENSEZVCKW-UHFFFAOYSA-N 253.327 0.708 0 40 CCAB CC[C@H](CNC(=O)Cn1ccccc1=O)N1CCCC1 42499865 UWCYVQGGFHEUHL-CYBMUJFWSA-N 277.368 0.839 0 40 CCAB O=C(O)C1CCN(S(=O)(=O)N2CCCCC2)CC1 259604 HMIZAXYMXIAEKS-UHFFFAOYSA-N 276.358 0.514 0 40 CCAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)N1CCCCC1 5224287 WDBSFMAGIDPLAF-YTWAJWBKSA-N 251.282 0.653 0 40 CCAB O=CN[C@@H](C(Cl)(Cl)Cl)P(=O)(O)O 5368750 BRFWZUNETUFQDQ-UWTATZPHSA-N 256.409 0.606 0 40 CCAB Cn1c2c(c(=O)n(C)c1=O)C[S@](=O)c1ccccc1N2 5579954 NNLHJGLRZVDLKG-HXUWFJFHSA-N 291.332 0.449 0 40 CCAB Cn1cc(C(=O)NC[C@@H]2Cc3ccccc3CO2)nn1 225785583 NVYLTRZWEWYDCQ-LBPRGKRZSA-N 272.308 0.686 0 40 CCAB O=C([C@H]1CC=CCC1)N1CC(N2C(=O)CNC2=O)C1 575604784 BFHCNNGJCFZHFG-VIFPVBQESA-N 263.297 0.105 0 40 CCAB CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C[C@@H]2N 585669991 PHKPNPDTQOFQOJ-JTQLQIEISA-N 283.372 0.851 0 40 CCAB CN1CC[C@@H](N2CCC[C@@H](COc3ncccn3)C2)C1=O 1848766353 PRTSTGMHKQWTLC-CHWSQXEVSA-N 290.367 0.798 0 40 CCAB NC(=O)[C@@]1(F)CCN(c2cc(-n3cccn3)ncn2)C1 1888854670 PFWJPZRTDAZBIW-GFCCVEGCSA-N 276.275 0.066 0 40 CCAB CSc1ncnc2c1ncn2CN1CCOCC1 20506748 NDNARWOJNRJNAB-UHFFFAOYSA-N 265.342 0.838 0 40 CCAB CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 4539692 NPNBRDAWKZSZPO-AQWCXSTCSA-N 287.312 0.129 0 40 CCAB O=C(NC[C@@H]1COC2(CCCCC2)O1)C(=O)NC1CC1 5351633 ODCLOSAMRXCJMZ-LLVKDONJSA-N 282.340 0.457 0 40 CCAB CCOC(=O)N1CCC(NC(=O)C(=O)NC(C)(C)C)CC1 38490253 CHNOKLCYWDLYEI-UHFFFAOYSA-N 299.371 0.638 0 40 CCAB CC(=O)NCC(=O)N1CC[C@H](Oc2ccncc2Cl)C1 575610319 JBZOLGWYJFDQPM-JTQLQIEISA-N 297.742 0.851 0 40 CCAB CN1N=C(C(=O)Nc2cccnc2-n2cccn2)CCC1=O 40504944 CHZBLNNBPAQSGL-UHFFFAOYSA-N 298.306 0.814 0 40 CCAB Cn1c(=O)c2c(ncn2CC(=O)c2ccccc2)n(C)c1=O 380550 XOZWAWUTOWNJEW-UHFFFAOYSA-N 298.302 0.317 0 40 CCAB O=C(NCc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H](O)CN1 53156989 WYEMWIMLVUTQGL-KCJUWKMLSA-N 272.707 0.818 0 40 CCAB COc1cc(/C=C/C(=O)N[C@H](C)C(N)=O)cc(OC)c1 53396859 BFKCTTOSBGQSNU-XNPJLODASA-N 278.308 0.707 0 40 CCAB COC(=O)c1cc(S(N)(=O)=O)ccc1Br 47822273 IQWBSPAOUYKERV-UHFFFAOYSA-N 294.126 0.883 0 40 CCAB COC(=O)c1ncn(CC(=O)N2CCCCCC2)n1 78995519 FTNYQURTMXJWIW-UHFFFAOYSA-N 266.301 0.467 0 40 CCAB O=C(O)[C@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1 43704428 ZUYNQYPLRXUUDO-LLVKDONJSA-N 289.291 0.209 0 40 CCAB in-vitro Nc1nc(N)nc(COC(=O)Cc2ccccc2Cl)n1 7088699 RIMGOJXFQVIVRJ-UHFFFAOYSA-N 293.714 0.975 0 40 CCAB Cc1cc(N(C)CCO)n2nc(C(F)(F)F)nc2n1 26690726 SHMFYFDBRUBWDE-UHFFFAOYSA-N 275.234 0.880 0 40 CCAB O=C(Cn1cccn1)N1CCC[C@H](N2CCCC2)C1 58911468 GJUQBFYKMMILNX-ZDUSSCGKSA-N 262.357 0.970 0 40 CCAB Cc1c(NC(=O)c2nc[nH]n2)n(C)n(-c2ccccc2)c1=O 100932969 SRVUPTMJKDRFBE-UHFFFAOYSA-N 298.306 0.855 0 40 CCAB C[C@@H]1CCC(=O)[C@@H](C(=O)C[C@@H]2CC(=O)NC2=O)C1 100250535 UTGHRSAEFPGUFV-HLTSFMKQSA-N 251.282 0.614 0 40 CCAB CO[C@H](C)[C@@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C 20470448 SYBDAXBOJJGQCQ-REJLFOLJSA-N 299.367 0.284 0 40 CCAB COC[C@@H](C)NC(=O)COc1ccc(C(=O)O)cc1OC 13419790 PQOJOBQOFLICRW-SECBINFHSA-N 297.307 0.923 0 40 CCAB N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O 13437742 SDFDIECLEXOBAG-JTQLQIEISA-N 252.270 0.715 0 40 CCAB Cc1nc2ccnn2c(C)c1C(=O)NCC1(O)CCC1 95445152 LKTQKDVSRVURGI-UHFFFAOYSA-N 274.324 0.991 0 40 CCAB OC[C@@H](O)CSc1nnc(NC[C@@H]2CCCO2)s1 65608666 KHQJODDSLSQAGF-SFYZADRCSA-N 291.398 0.574 0 40 CCAB Nn1c(S)nnc1CN1CCN(c2ccccc2)CC1 6898843 IEDKINZGFJRCPY-UHFFFAOYSA-N 290.396 0.603 0 40 CCAB COC(=O)c1cn[nH]c1S(=O)(=O)NCc1ccncc1 67245102 MLZFUXOWJYTRSE-UHFFFAOYSA-N 296.308 0.070 0 40 CCAB CCOC(=O)c1c(C)oc2ncn(CC(=O)NC)c(=O)c12 7553301 DVTNWBCTJUZOPG-UHFFFAOYSA-N 293.279 0.221 0 40 CCAB C[C@@H](NC[C@@H]1CN(C)CCO1)C(=O)N1CCCCCC1 69585112 DKOAXQBYAZQEAZ-ZIAGYGMSSA-N 283.416 0.698 0 40 CCAB CCOC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)N1CCCC1=O 72281770 GQSDZMJLCGVNML-PWSUYJOCSA-N 284.356 0.701 0 40 CCAB C[C@@H](C(=O)NCCc1ccccc1C(=O)O)n1cncn1 70550958 GPWCQPSRUQCNDC-JTQLQIEISA-N 288.307 0.896 0 40 CCAB O=S(=O)(NC[C@@H](O)c1ccsc1)c1c[nH]cn1 97114625 WEEPUWCCMAGSQP-MRVPVSSYSA-N 273.339 0.483 0 40 CCAB C[C@H](O)CN(C[C@H](O)CN1CCCC1=O)c1ccccc1 76040538 GFOMOVVGEAAEJE-DZGCQCFKSA-N 292.379 0.857 0 40 CCAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)COC 218088327 UXERZTVVPOBAJZ-RDBSUJKOSA-N 299.392 0.940 0 40 CCAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OC)cc1 30494095 LWXVQHQQEAWNDU-SECBINFHSA-N 287.337 0.786 0 40 CCAB C[C@H](N)C(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 79409475 HHXSUEKIFZAWHQ-UWVGGRQHSA-N 271.361 0.849 0 40 CCAB CCn1nccc1CN(C)c1ncnc2c1NC(=O)CN2 41121455 DNWBMNYYCLTDOF-UHFFFAOYSA-N 287.327 0.693 0 40 CCAB COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N 95630478 NBPKQJCULPQVNO-BDAKNGLRSA-N 258.318 0.744 0 40 CCAB Cn1nccc1[C@H]1CC(=O)Oc2nc3ccccn3c(=O)c21 96223200 HETQEERSQVYGEF-SECBINFHSA-N 296.286 0.869 0 40 CCAB Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)C2CCOCC2)cn1 96200188 LKYLRUVBGFCDRG-UONOGXRCSA-N 293.367 0.351 0 40 CCAB CN(C)C(=O)N[C@@H]1CN([C@H]2CCOC2)[C@@H]2CCCO[C@H]12 96185861 ZPVVDKJEBAQQEI-UMSGYPCISA-N 283.372 0.278 0 40 CCAB Cc1nnc(N2CC[C@H]3C[C@H](C(=O)N(C)C)O[C@@H]3C2)s1 96042700 YNSOJFGXVPMZMO-HBNTYKKESA-N 296.396 0.919 0 40 CCAB CC(=O)N1C[C@@H]2COCCN2C2(CN(CCC(C)C)C2)C1 604381937 VXRBKPXAHMMRTA-OAHLLOKOSA-N 295.427 0.650 0 40 CCAB biogenic,in-vitro Cc1ncccc1C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O 257292388 QLFUYSDRYREURS-IJLUTSLNSA-N 250.298 0.394 0 40 CCAB CCc1cc(CNC(=O)[C@]2(C)CN(C)CCO2)on1 257316520 VFYVCRDMFAZZTA-ZDUSSCGKSA-N 267.329 0.574 0 40 CCAB O=C(COc1ccc(F)cc1F)N[C@@H]1CC[C@@H](O)[C@@H]1O 257219623 DHLQQRXZIGNZNM-GIPNMCIBSA-N 287.262 0.344 0 40 CCAB Cn1nc(-c2cccnc2)cc1CNS(C)(=O)=O 253473019 RAIJOTGEEHQTBC-UHFFFAOYSA-N 266.326 0.531 0 40 CCAB COC[C@@](C)(O)CNC(=O)c1ccc2c(c1)OCO2 70643858 YQSPURVXXKSRGS-ZDUSSCGKSA-N 267.281 0.543 0 40 CCAB CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccnc1 72368802 HXSWWJVEPQWREL-LLVKDONJSA-N 283.353 0.371 0 40 CCAB Cc1nc(C(=O)N[C@H]2CC(=O)N(C3CC3)C2)cs1 75158410 SUZWBNSOWZQNFW-QMMMGPOBSA-N 265.338 0.945 0 40 CCAB CN(C(=O)CSCCN1CCOCC1)C1CC1 95977056 BWGAZDZYSIBGKP-UHFFFAOYSA-N 258.387 0.673 0 40 CCAB Cc1nn(CC(N)=O)c(=O)c2c1cnn2-c1ccccc1 12227871 VTQLGBKQLLKOGT-UHFFFAOYSA-N 283.291 0.376 0 40 CCAB CC1CCN(c2nc([C@H]3CC(=O)N(C)C3)cc(=O)[nH]2)CC1 19497033 HMKPCLQHYCQJKF-NSHDSACASA-N 290.367 0.952 0 40 CCAB CCS(=O)(=O)CCN1C(=O)c2ccccc2C1=O 30823009 KKTJAQJYFHXERX-UHFFFAOYSA-N 267.306 0.717 0 40 CCAB CONC(=O)c1ccc(OC[C@H]2CCCO2)nc1 253473516 VSPOYGVBHFICFU-SNVBAGLBSA-N 252.270 0.931 0 40 CCAB COCCNC(=O)NCc1cc(-c2ccccn2)nn1C 1775966167 WPKHXVFRJGQJIR-UHFFFAOYSA-N 289.339 0.928 0 40 CCAB CC(=O)OC(C)(C)C(=O)N1CC[C@@H](Oc2ccncn2)C1 575609940 CCDBYQLCMAZBEM-LLVKDONJSA-N 293.323 0.798 0 40 CCAB COC(=O)CCCNC(=O)CN1C[C@H](C)O[C@@H](C)C1 40465991 LPTUMVHZDNDTDT-QWRGUYRKSA-N 272.345 0.165 0 40 CCAB C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)O 20446477 ALXSMFRBJYNMQU-ZETCQYMHSA-N 275.264 0.055 0 40 CCAB CC1=NNC(=O)[C@@H]1CCNC(=O)Nc1cc(C)on1 101143339 GECNRVWCYOYJJR-MRVPVSSYSA-N 265.273 0.617 0 40 CCAB COc1ccc(S(=O)(=O)NC(C)(C)C(=O)O)cc1F 40910760 RPYMMHLXSZHDNG-UHFFFAOYSA-N 291.300 0.976 0 40 CCAB CN(C)c1nc(N)nc(COC(=O)C2(O)CCCCC2)n1 23077100 JPUXFJIGKOELKW-UHFFFAOYSA-N 295.343 0.258 0 40 CCAB CCN1CCC[C@H]1CNC(=O)[C@H](C)n1cncn1 106557881 BIKMOQOVCBNZLF-QWRGUYRKSA-N 251.334 0.440 0 40 CCAB C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)C[C@@H]1C 106868180 HUORSKQOEYUPBQ-STQMWFEESA-N 292.383 0.407 0 40 CCAB CNC(=O)CNC(=O)[C@H]1Cc2cc(Cl)ccc2O1 25266002 AEUGKGQWKCRQTC-SNVBAGLBSA-N 268.700 0.506 0 40 CCAB O=C1N[C@@](O)(C(F)(F)F)C(=O)N[C@H]1Cc1ccccc1 2503856 KHNVHJPJQJIRRS-KWQFWETISA-N 288.225 0.095 0 40 CCAB O=C(N[C@@]12CC[C@H](O)[C@@H](SC1)C2=O)c1ccccc1 1508605 CPHRIAXORVTNSQ-WDMOLILDSA-N 277.345 0.994 0 40 CCAB Cc1sc(C(N)=O)cc1S(=O)(=O)N1CCCC1 6679665 WDJOFLGIZJZIBK-UHFFFAOYSA-N 274.367 0.940 0 40 CCAB CCOC(=O)[C@@H](N)[C@H](O)c1ccc(S(C)(=O)=O)cc1 26893870 CEEHCOWSYFANRT-WDEREUQCSA-N 287.337 0.014 0 40 CCAB Cc1cc(NCC(=O)NC(C)(C)C)n2ncnc2n1 57877874 TZFOHBMSOMUCFK-UHFFFAOYSA-N 262.317 0.759 0 40 CCAB CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)c1ccncn1)C2 108526747 CWMZJOVHEZVXEZ-XHDPSFHLSA-N 288.351 0.855 0 40 CCAB CCNC(=O)CN(C)CCOc1cccc(C(=O)OC)c1 58194448 SXSIQRXYCMEBFB-UHFFFAOYSA-N 294.351 0.920 0 40 CCAB CC1CCN(S(=O)(=O)NC[C@@H]2CCOC2)CC1 45742981 NSAVIYAMSGWLAH-NSHDSACASA-N 262.375 0.589 0 40 CCAB Cn1c(=O)[nH]c(=O)c2c(C(=O)O)cc(-c3ccccc3)nc21 11567464 DENKARDJQJWKFA-UHFFFAOYSA-N 297.270 0.987 0 40 CCAB Cc1cc(F)ccc1S(=O)(=O)NCCC(=O)O 11757569 LLZWJCRGGVKMGC-UHFFFAOYSA-N 261.274 0.887 0 40 CCAB CS(=O)(=O)NCCNC(=O)c1ccc(F)cc1F 29680123 LZKKWBXBPDOMHF-UHFFFAOYSA-N 278.280 0.244 0 40 CCAB COc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1OC 62001848 VZVHELVYZOFGHC-AAYUTKSQSA-N 290.319 0.770 0 40 CCAB biogenic COc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1 3392240 KHERKRYOGYPFLE-ZETCQYMHSA-N 266.253 0.435 0 40 CCAB COCCN1[C@@]2(CCNC2)c2ccccc2S1(=O)=O 107492437 HLKDQHNHHLSWNE-CYBMUJFWSA-N 282.365 0.526 0 40 CCAB CCOC(=O)NC(=O)Cn1ncc(Cl)c(Cl)c1=O 3514549 JUXWCXCGNAQMBM-UHFFFAOYSA-N 294.094 0.823 0 40 CCAB O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@]21O 3882008 JGIJPQOHFHIFJA-BRDIYROLSA-N 260.315 0.117 0 40 CCAB biogenic CC(C)(C)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 13465089 CUCXFTMLQYBTDM-WBPNIITGSA-N 251.282 0.652 0 40 CCAB C[C@H](NC(=O)NCc1ccc2c(c1)OCO2)C(=O)O 4064784 COEVXHBITJDVNK-ZETCQYMHSA-N 266.253 0.688 0 40 CCAB biogenic COCCCN(CC(N)=O)S(=O)(=O)c1ccccc1 6587451 XUPVENUOIXZVIX-UHFFFAOYSA-N 286.353 0.199 0 40 CCAB C[C@H](C(=O)NCc1nc(C(=O)O)cs1)n1cncn1 90932718 OMHOJAJGGPXLCY-ZCFIWIBFSA-N 281.297 0.310 0 40 CCAB COC(=O)[C@@H]1C[C@@H](OC)CCN1CCN1CCCC1=O 95994236 GHMFAZBYMHKLBW-RYUDHWBXSA-N 284.356 0.261 0 40 CCAB CNC(=O)NC(=O)CN(C)CCc1ccccc1OC 69777468 PXXGUMMQJCXBNM-UHFFFAOYSA-N 279.340 0.625 0 40 CCAB CC(C)c1nnc(CN2CCO[C@@H](CN(C)C)C2)o1 69818996 FEMWKGCSQKZZDA-NSHDSACASA-N 268.361 0.955 0 40 CCAB COCCCS(=O)(=O)Oc1c(C)nn(C)c1C 92255009 HUUKGJOGNGKARJ-UHFFFAOYSA-N 262.331 0.782 0 40 CCAB CN(Cc1ccco1)C(=O)CNCCn1cccn1 72267795 ZIVPZPMTHIVEEZ-UHFFFAOYSA-N 262.313 0.724 0 40 CCAB O=C(CCN1CCCC1=O)N[C@H]1CCc2nccn2C1 72232413 YMEDNHIJYNUQEW-NSHDSACASA-N 276.340 0.327 0 40 CCAB CN(C)CC(=O)NCCc1nc2c(F)cccc2n1C 97101889 LYTKWXLHNKJOMF-UHFFFAOYSA-N 278.331 0.933 0 40 CCAB COc1ncnc(N)c1CNCC[C@H]1CCCO1 72312299 HMANPXUAMOLWBV-SECBINFHSA-N 252.318 0.726 0 40 CCAB C[C@@H]1CN(C(=O)NCCC(N)=O)c2ccccc2O1 95964315 GQFHNVBFQNBIAI-SECBINFHSA-N 263.297 0.859 0 40 CCAB COc1ccc(C(=O)CNC(=O)[C@@H]2CC(=O)N(C)C2)cc1 95472670 WRUBIUJJCHEQTQ-LLVKDONJSA-N 290.319 0.472 0 40 CCAB NNc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 408712818 UJPFPKHBGRKYEO-SECBINFHSA-N 260.297 0.861 0 40 CCAB O=C1C[C@H](C(=O)Nc2ccc(F)cc2)n2ncnc2N1 66087760 BIBQXJPYFRAKDR-SECBINFHSA-N 275.243 0.939 0 40 CCAB NS(=O)(=O)N1CCC[C@H]1C[C@@H](O)c1ccccc1 75542672 HUQCJUVOFRIGGL-NWDGAFQWSA-N 270.354 0.778 0 40 CCAB Cc1cc(=O)n(CC(=O)N=c2[nH]c3ccccc3[nH]2)cn1 70642178 MAQDZSVLLWJKMF-UHFFFAOYSA-N 283.291 0.489 0 40 CCAB C/C=C(\C)C(=O)O[C@H]1CCC(=O)O[C@H]1/C=C/[C@H](O)[C@@H](C)O 35459203 WEDIEMBZPFJDNC-BNSHKVPBSA-N 298.335 0.868 0 40 CCAB biogenic,in-vitro COC(=O)C1=C(N)C(=O)N(CCc2ccccc2)C1 35170735 FFUPPRCYZHIKLP-UHFFFAOYSA-N 260.293 0.457 0 40 CCAB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)CO 218435644 CWZBZKGEOPPSMZ-QJPTWQEYSA-N 273.329 0.274 0 40 CCAB CN1CCN(C(=O)c2cn3c4c(cccc4c2=O)CC3)CC1 33088769 MILXIJMDKWHGQH-UHFFFAOYSA-N 297.358 0.945 0 40 CCAB CS(=O)(=O)N1CCC[C@H](Cn2cc(N)cn2)C1 72361059 HLSHEGJEEZROBW-SECBINFHSA-N 258.347 0.137 0 40 CCAB CN(C)c1ncc2c(=O)n(-c3ccccc3)c(O)nc2n1 75165664 XGNJWQANUKFAJJ-UHFFFAOYSA-N 283.291 0.947 0 40 CCAB Cc1sc2ncc(C(=O)N3CCOCC3)c(=O)n2c1C 183403894 UYRMANMKKFBFHF-UHFFFAOYSA-N 293.348 0.845 0 40 CCAB COC(=O)[C@H]1CC(=O)N(c2cc(N)ccc2OC)C1 45953019 HTBNPCIQZQNHBB-QMMMGPOBSA-N 264.281 0.803 0 40 CCAB COC(=O)C1(NC(=O)N2CCOCC2)CCCCC1 85863799 JUQNPRDYNSESJM-UHFFFAOYSA-N 270.329 0.904 0 40 CCAB CN1CCC2(CC1)CN(CC1CC1)C[C@]21CCNC1=O 96080180 JGSPIQUSCLQKED-INIZCTEOSA-N 277.412 0.930 0 40 CCAB C[C@H]1OCC[C@H]1[S@@](=O)CC(=O)NCc1ccco1 96483972 FQXFYNSKGRWLJH-RJFHMIALSA-N 271.338 0.822 0 40 CCAB COCCN1CC[C@]2(CCCN(C(=O)NC3CC3)C2)C1=O 96223930 FKPONLBBITYBQD-HNNXBMFYSA-N 295.383 0.819 0 40 CCAB CN(C)C(=O)[C@H]1C[C@@H]2CN(c3ncccn3)C[C@H]1O2 96252802 KFFKOKNIFPGBGQ-OUAUKWLOSA-N 262.313 0.159 0 40 CCAB N[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O 96231572 TXNQDIFMWWRMAH-SNVBAGLBSA-N 273.214 0.956 0 40 CCAB O=C(O)CN1CCC(c2ccnc3ccnn23)CC1 257322660 WGXCDSXHUAODNX-UHFFFAOYSA-N 260.297 0.993 0 40 CCAB CCS(=O)(=O)N1CCO[C@H](c2nccnc2NC)C1 257226155 FJIWMYGDYGRCJH-VIFPVBQESA-N 286.357 0.241 0 40 CCAB O=C(CN1CCOC[C@H]1c1ccn[nH]1)N1CCCC1 257237150 HFIQXCLWLRTTLI-LBPRGKRZSA-N 264.329 0.405 0 40 CCAB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(N)CO 252514973 FOMFHAUXNVGRLJ-YNEHKIRRSA-N 285.365 0.286 0 40 CCAB O=C(CC1CC1)NC[C@@]1(O)CCCN(c2ncccn2)C1 257311577 UKDQVWMIGYGKOY-HNNXBMFYSA-N 290.367 0.724 0 40 CCAB O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1cc2ccc(F)cc2[nH]1 257337163 YRSKDDQXFXDZBK-OASPWFOLSA-N 278.283 0.921 0 40 CCAB CN(C)[C@H]1CN(C(=O)CC2(O)CCCCC2)C[C@@H]1O 577304391 JNKRQJSUVGBCCD-RYUDHWBXSA-N 270.373 0.205 0 40 CCAB O=C(NCCN1C(=O)CCC1=O)Nc1ccccn1 75138392 ABZZCPQEIQLWIY-UHFFFAOYSA-N 262.269 0.352 0 40 CCAB CN(C)[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O 1534640212 UJNHCQHUFMOKMC-GARJFASQSA-N 264.316 0.407 0 40 CCAB CCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C 13284673 FHCCQKMWHDJGIG-UHFFFAOYSA-N 250.302 0.313 0 40 CCAB CCN(CC)C(=S)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 5217338 LQCZYEOAWBXANS-YNFQOJQRSA-N 282.365 0.776 0 40 CCAB CNC(=O)CSc1nnc2[nH]c(=O)cc(C(C)(C)C)n12 9018839 YOVXVFGMJOZSPY-UHFFFAOYSA-N 295.368 0.553 0 40 CCAB Cc1noc(C)c1S(=O)(=O)NCCCN(C)C 7374622 XLJBOELWQCUTMM-UHFFFAOYSA-N 261.347 0.521 0 40 CCAB COc1ccc(C(=O)N2CCS(=O)(=O)CC2)c(O)c1 36163123 WSIYNDCQEHTBCB-UHFFFAOYSA-N 285.321 0.271 0 40 CCAB Cc1ncoc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1 2037984561 FWZVIEWUTWACPW-QWRGUYRKSA-N 293.323 0.302 0 40 CCAB COC(CNC(=O)c1ccnc(O[C@H]2CCOC2)c1)OC 252539472 OBTSDLKQOWUSSB-NSHDSACASA-N 296.323 0.598 0 40 CCAB CO[C@@H]1CCN(S(=O)(=O)N(C)C)[C@H]1Cc1cccnc1 2055771636 NVIIRZKXJASIIH-QWHCGFSZSA-N 299.396 0.520 0 40 CCAB CNC(=S)N1CCCC[C@H]1CCN1CCN(C)CC1 22935615 OTZURXXOWWKYPX-ZDUSSCGKSA-N 284.473 0.983 0 40 CCAB O=C(C[C@H]1NC(=O)NC1=O)NCC1(c2ccccc2)CC1 42849177 XXZZBHRBTUNCLF-LLVKDONJSA-N 287.319 0.433 0 40 CCAB CC(C)S(=O)(=O)CC(=O)N=c1[nH]c2ccccc2[nH]1 54846113 IKCVGHNLDHGBMQ-UHFFFAOYSA-N 281.337 0.747 0 40 CCAB